diff --git a/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..a16913218d --- /dev/null +++ b/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,1346 @@ +vacantX +1 X u0 p0 c0 + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} 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c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} 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{3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[Pt]=CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=[Pt] +1 X u0 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u0 p0 c0 {3,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + 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c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..e2cf483c47 --- /dev/null +++ b/input/kinetics/libraries/Incite_Ag111_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,12405 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ag111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ag111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on the work in https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model""" +entry( +index = 0, +label = "CC(C)[Pt] + OO[Pt] <=> CC(C)=[Pt] + OO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01695675 1.67424362 12.85074295 +Ag 2.89924859 1.66416597 12.81036948 +Ag 5.80582252 1.67779061 12.8398826 +Ag 1.45454175 4.17264283 12.82180134 +Ag 4.33866856 4.17441214 12.82306398 +Ag 7.23996173 4.15385081 12.84049634 +Ag 2.90053347 6.67578487 12.82684807 +Ag 5.78982021 6.67732197 12.81948538 +Ag 8.6860316 6.67676922 12.80565224 +Ag 0.01273179 -0.03064777 15.26555573 +Ag 2.91180113 -0.01915685 15.26901959 +Ag 5.79617784 -0.02614275 15.25532402 +Ag 1.47086557 2.49998653 15.26084183 +Ag 4.34858478 2.49651163 15.26660072 +Ag 7.23249836 2.50506313 15.62890744 +Ag 2.90180517 4.98806591 15.38195287 +Ag 5.8008911 4.97956572 15.2724636 +Ag 8.69863219 5.00275208 15.2616306 +C 7.69797978 3.69930301 18.59096864 +C 5.84646087 2.02994733 18.52703906 +C 7.10336071 2.52429324 17.86867078 +H 7.88750187 3.41514063 19.63948305 +H 7.00053198 4.55232153 18.63399747 +H 8.63861918 4.05138678 18.16394332 +H 5.42899485 1.13455604 18.06351836 +H 6.06817756 1.79258173 19.58108466 +H 5.0591979 2.79947882 18.55521899 +H 8.13289484 1.29745139 17.75778401 +O 1.31966091 0.69023052 18.33951241 +O -0.00990454 0.35855404 17.7774712 +H 1.27943626 0.17951177 19.16586408 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 1, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.36751e-14,'m^2/(molecule*s)'), n=0.367688, Ea=(702.208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01645, dn = +|- 0.00210246, dEa = +|- 0.0132413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.11387902 1.71815245 12.8109525 +Ag 3.02799805 1.72674594 12.94007539 +Ag 5.88763705 1.72304142 12.83944237 +Ag 1.55359766 4.21993351 12.8310476 +Ag 4.45911109 4.21666422 12.84849319 +Ag 7.33536169 4.22547562 12.82416773 +Ag 3.00873143 6.72753517 12.81900234 +Ag 5.88809287 6.72626058 12.87600665 +Ag 8.78628144 6.73573195 12.83184728 +Ag 0.16700092 -0.03174631 15.40315896 +Ag 3.01301905 0.00970249 15.3741073 +Ag 5.83697702 -0.00049415 15.26401483 +Ag 1.54959034 2.53187234 15.33089071 +Ag 4.345825 2.51119197 15.62855459 +Ag 7.37443483 2.56470558 15.25802414 +Ag 3.0032248 5.03260906 15.27672765 +Ag 5.93114602 5.0307209 15.39556359 +Ag 8.80410851 5.03612646 15.28590656 +N 5.44560809 3.72048147 17.10919102 +C 5.04762621 4.36340431 18.3516392 +H 5.93088633 4.77312568 18.86331527 +H 4.34267645 5.19596737 18.22341755 +H 4.57827074 3.63528397 19.02754732 +O 7.1314756 0.68488978 19.04206725 +C 6.94313966 1.19288911 17.93846964 +C 7.28618674 0.83117875 16.60773093 +H 6.36904373 2.19687106 17.84906835 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 2, +label = "CC[Pt] + [Pt]NN=O <=> CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0149603 1.67312623 12.82184015 +Ag 2.8794798 1.66497851 12.81496474 +Ag 5.77950805 1.66970559 12.83988781 +Ag 1.42779891 4.17868862 12.80941563 +Ag 4.33987841 4.18834175 12.86089283 +Ag 7.21318503 4.18125063 12.872468 +Ag 2.8805 6.68366551 12.8130867 +Ag 5.77636902 6.66921101 12.88294916 +Ag 8.66130601 6.6825123 12.86657102 +Ag -0.09541852 0.01937388 15.26069375 +Ag 2.82320096 0.02528693 15.34665989 +Ag 5.71676215 0.00294916 15.34010795 +Ag 1.37542179 2.52596366 15.26411379 +Ag 4.26594378 2.49904506 15.25431182 +Ag 7.16631297 2.51483627 15.34119861 +Ag 2.80374675 5.02375307 15.26970866 +Ag 5.71182842 4.98949165 15.45322086 +Ag 8.61429925 5.01824277 15.34238648 +C 5.53064622 3.85368454 18.53357663 +C 6.02186038 4.94159298 17.61877729 +H 4.55026139 3.45535807 18.26296764 +H 5.45645263 4.26351846 19.55454188 +H 6.2305535 3.01155496 18.61808973 +H 7.02144769 5.27723144 17.92530623 +H 5.19884702 6.33136041 17.80711575 +O 2.23404126 0.87806453 18.00240035 +N 0.39443038 -0.25673491 18.25532485 +N 1.1656088 0.74876896 18.64495034 +H -0.39089127 -0.37874431 18.88941216 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 3, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0059787 1.67977153 12.8289592 +Ag 2.88258339 1.6789423 12.82799038 +Ag 5.78625656 1.668696 12.81859618 +Ag 1.4455118 4.14743248 12.8359664 +Ag 4.35037232 4.18553617 12.83379296 +Ag 7.22196263 4.18397719 12.83416399 +Ag 2.90740949 6.6897097 12.82164836 +Ag 5.78608313 6.66921354 12.84826231 +Ag 8.66881294 6.68674748 12.82087872 +Ag -0.05886546 -0.01850703 15.28106791 +Ag 2.95399001 -0.02057577 15.27219137 +Ag 5.78727986 0.00646065 15.27851421 +Ag 1.44622599 2.65454432 15.64732146 +Ag 4.34171525 2.50898543 15.26088805 +Ag 7.22674565 2.51306345 15.27603271 +Ag 2.87701943 5.03001234 15.25420382 +Ag 5.77629359 4.97805886 15.52802575 +Ag 8.68674301 5.02474705 15.25933537 +C 4.76098111 4.18798787 18.57783913 +C 5.85099593 4.63333648 17.66014211 +H 4.94803034 4.5647314 19.59476924 +H 3.76303023 4.50004052 18.26153131 +H 4.7535602 3.09094723 18.68119242 +H 6.8379515 4.40257707 18.08033541 +N 1.45592165 0.74923232 16.68642881 +C 1.48644204 0.35336399 18.06154804 +H 2.35834396 0.7555758 18.59888547 +H 0.57748335 0.64907692 18.60713954 +H 1.55108862 -0.76757524 18.13072674 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 4, +label = "CC(O)[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02062631 1.67505043 12.83926509 +Ag 2.84612545 1.69542519 12.83178199 +Ag 5.74629047 1.67285211 12.81066881 +Ag 1.41468618 4.18320063 12.8772592 +Ag 4.29952763 4.19767976 12.83051277 +Ag 7.20665808 4.20532687 12.79867033 +Ag 2.87590275 6.71401703 12.94540352 +Ag 5.74289821 6.69830271 12.83963257 +Ag 8.65753128 6.69875107 12.82118982 +Ag -0.11097674 0.01820445 15.52337448 +Ag 2.79826124 0.0359272 15.26452246 +Ag 5.65942279 0.0508781 15.38131074 +Ag 1.3454327 2.58139385 15.41384649 +Ag 4.2367641 2.5601248 15.29086285 +Ag 7.11425566 2.55332093 15.1527669 +Ag 2.76807622 5.06647025 15.39301442 +Ag 5.67100525 5.05640614 15.32251365 +Ag 8.55568418 5.07290798 15.29437437 +O 8.06404252 3.51913073 19.32183743 +C 6.82138114 1.46481469 19.45934012 +C 7.46746752 2.49748992 18.57840732 +H 6.50374005 0.61178316 18.85356839 +H 5.93962119 1.87758036 19.96195684 +H 7.51645989 1.11405222 20.22540269 +H 6.81014401 2.88563069 17.78434582 +H 8.34319756 4.22498218 18.71641885 +N 0.66286431 1.3273881 17.20153705 +C 1.52332682 0.85305473 18.29775261 +H 1.45020326 1.54190368 19.15140406 +H 1.25724341 -0.15465288 18.64529466 +H 2.5792848 0.84167707 18.00774724 +H -0.33383758 1.92325726 17.8598001 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 5, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01235582 1.63664352 12.91335744 +Ag 2.92873709 1.68239083 12.85271993 +Ag 5.78518478 1.66785148 12.83543824 +Ag 1.43853449 4.17165259 12.83101649 +Ag 4.3397737 4.16347195 12.82030337 +Ag 7.26351728 4.15181549 12.80899315 +Ag 2.91859314 6.68023703 12.83999303 +Ag 5.79290549 6.69045233 12.80203685 +Ag 8.69415034 6.6533081 12.84619128 +Ag 0.02339869 -0.0202897 15.61544827 +Ag 2.92575069 0.02440277 15.2346573 +Ag 5.81145632 -0.03671051 15.31712195 +Ag 1.47668933 2.52099985 15.30478211 +Ag 4.36166527 2.50910527 15.5843043 +Ag 7.26594149 2.47505331 15.295531 +Ag 2.86210245 4.99350166 15.25282354 +Ag 5.80277954 5.02689144 15.12658916 +Ag 8.70032163 5.03338503 15.88482108 +C 6.59274528 3.49441068 17.72485579 +C 5.78395413 2.44072807 17.29800784 +C 6.8594054 4.74107824 17.08816837 +H 7.09351995 3.37387187 18.70246305 +H 5.70367697 1.60105356 17.994306 +N 4.25854821 5.71083892 18.48314499 +N 5.06009235 6.42338005 17.76010188 +H 4.59243104 4.8188189 18.9036134 +H 3.23295647 5.82922877 18.37984799 +H 6.1431854 5.76799884 17.59452168 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 6, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02537372 1.67588415 12.83264556 +Ag 2.88015801 1.65450033 12.81064987 +Ag 5.79821862 1.67086534 12.82556401 +Ag 1.42968717 4.17943468 12.82688377 +Ag 4.33569234 4.18421037 12.80394826 +Ag 7.22524809 4.16587327 12.81677963 +Ag 2.88634974 6.67684646 12.81278422 +Ag 5.79030552 6.69118434 12.82863325 +Ag 8.66489503 6.68808341 12.83260552 +Ag -0.02590503 -0.00714679 15.27001802 +Ag 2.8601637 0.01419901 15.40228467 +Ag 5.77530039 -0.01380222 15.2659487 +Ag 1.42651727 2.50437481 15.2640385 +Ag 4.31487583 2.51062645 15.18631158 +Ag 7.19056753 2.40159919 15.48955236 +Ag 2.86579443 5.00430467 15.28923791 +Ag 5.74062723 5.01679207 15.26335158 +Ag 8.67099404 5.03161557 15.28172785 +N 7.15579151 4.45531806 18.04689305 +C 7.31384227 4.12252569 16.78674045 +H 6.83852568 3.78796392 18.74634423 +H 7.25045912 5.43646976 18.34084302 +N 3.32943723 0.94890871 18.44513705 +N 3.07283783 -0.08652342 17.79917902 +H 3.47508987 0.94025897 19.46660008 +H 3.42762036 1.87990487 17.99911897 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 7, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13861159 1.74438409 12.86031262 +Ag 3.03562334 1.75095841 12.84298642 +Ag 5.92455059 1.74500738 12.85100393 +Ag 1.58254213 4.2499297 12.83282438 +Ag 4.49029863 4.25368493 12.84276448 +Ag 7.37519565 4.25693612 12.85177099 +Ag 3.04180522 6.76987274 12.84729845 +Ag 5.9184879 6.75018468 12.91053262 +Ag 8.82508546 6.7569081 12.83680127 +Ag 0.1480974 0.09967626 15.38719274 +Ag 3.07829175 0.0881675 15.3100814 +Ag 5.93653507 0.08139304 15.38130174 +Ag 1.60911044 2.59999582 15.38056734 +Ag 4.49950555 2.58029831 15.3809113 +Ag 7.39147236 2.59134442 15.37287949 +Ag 3.03479329 5.08504708 15.27233603 +Ag 5.95103659 5.06196142 15.41632984 +Ag 8.85312596 5.09961214 15.3770185 +O 6.79630696 4.73766409 18.52009307 +C 5.67839101 4.88564142 17.76043584 +H 4.97336072 4.11231444 18.09333598 +H 5.14673197 6.10824417 17.71516088 +H 7.45744943 5.39733596 18.24554217 +O 1.25056559 0.68038727 18.38255646 +N 0.30357338 -0.20483074 17.73378645 +H -0.5819541 -0.12811377 18.24988575 +H 1.10231475 0.59980636 19.34000236 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 8, +label = "CC[Pt] + ON[Pt] <=> ON=[Pt] + CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00266431 1.668567 12.82686046 +Ag 2.89674164 1.67304401 12.81455113 +Ag 5.78946113 1.67753111 12.82001753 +Ag 1.4510544 4.18173169 12.80986115 +Ag 4.33756425 4.17838691 12.80061763 +Ag 7.2473904 4.17650601 12.79514181 +Ag 2.90591593 6.69152095 12.82766095 +Ag 5.79053641 6.69911764 12.80729899 +Ag 8.68902035 6.68823393 12.81905735 +Ag 0.01929732 0.004767 15.31221965 +Ag 2.91726138 0.00828906 15.26721985 +Ag 5.79449172 0.00955847 15.27694034 +Ag 1.46300894 2.5239015 15.27104194 +Ag 4.3493448 2.50941025 15.27439599 +Ag 7.24042653 2.51649034 15.27412198 +Ag 2.89490546 5.01372427 15.26420038 +Ag 5.80003041 5.00329294 15.16308184 +Ag 8.69122884 5.01591551 15.27213408 +C 4.62668419 4.41631948 19.10250108 +C 5.76123256 5.31219803 18.73048429 +H 4.19832358 3.91474256 18.2340385 +H 3.83487374 4.95506685 19.61976865 +H 4.99105658 3.62629477 19.77453164 +H 6.543253 4.87076622 18.11109538 +H 6.14301087 5.9847939 19.49307697 +O 0.94986837 0.77290196 18.27334445 +N 0.32748813 -0.31716782 17.65433221 +H 1.05671378 -1.17621226 17.75861174 +H 0.31613117 1.06294743 18.95655767 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 9, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00565939 1.69290887 12.84974283 +Ag 2.89956686 1.70281724 12.81739246 +Ag 5.80661333 1.71311117 12.8257655 +Ag 1.45061393 4.20899328 12.81549961 +Ag 4.36220186 4.22017509 12.83538241 +Ag 7.23587007 4.212161 12.84965538 +Ag 2.92098825 6.72705041 12.83608336 +Ag 5.79228896 6.69887667 12.94212573 +Ag 8.68619454 6.71220102 12.81477106 +Ag 0.05652908 0.11892495 15.39461912 +Ag 2.9807676 0.09749307 15.28561181 +Ag 5.84083724 0.09492757 15.28452652 +Ag 1.51940413 2.61076499 15.28268599 +Ag 4.3999219 2.58290896 15.2770191 +Ag 7.3049054 2.61048019 15.37911988 +Ag 2.94072439 5.09741173 15.26914688 +Ag 5.85057339 5.05460691 15.52640317 +Ag 8.74823856 5.10818749 15.28494174 +C 5.11160982 4.07070274 18.61038049 +C 5.86517814 5.07217659 17.77142192 +H 5.54895552 3.06404417 18.58516997 +H 4.05573687 3.98661516 18.33413701 +H 5.16129271 4.38324561 19.66575167 +H 6.9055323 5.14688594 18.11553993 +H 5.23846604 6.31212469 17.71870139 +N 0.31256734 -0.07648668 17.68213322 +H -0.56336101 -0.08775979 18.20845054 +H 0.89595458 0.64376991 18.11264038 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 10, +label = "CC[Pt] + C=C[Pt] <=> CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00522622 1.66318354 12.8675616 +Ag 2.88449874 1.6718635 12.80649744 +Ag 5.78866855 1.67327376 12.82185741 +Ag 1.43743651 4.17469681 12.81758104 +Ag 4.34795147 4.18310864 12.85201668 +Ag 7.21827966 4.18746671 12.87767101 +Ag 2.90162185 6.69046902 12.86067799 +Ag 5.76965001 6.67444637 12.89172115 +Ag 8.67636782 6.67763095 12.81758125 +Ag -0.02991411 0.04747098 15.44276731 +Ag 2.89421767 0.00628236 15.26033874 +Ag 5.76962437 -0.00126053 15.28714023 +Ag 1.44836081 2.51412739 15.31721341 +Ag 4.32536026 2.48911097 15.26370051 +Ag 7.22222005 2.51312554 15.31714178 +Ag 2.86911597 5.00961279 15.25513906 +Ag 5.78137737 4.98477987 15.46572998 +Ag 8.68272323 5.01505501 15.3324349 +C 4.91444364 4.2850404 18.59394946 +C 5.60512051 5.27799657 17.6935481 +H 3.90775443 4.03162062 18.25143461 +H 4.84916789 4.65939485 19.6245341 +H 5.48952501 3.35181045 18.64262646 +H 6.57212041 5.57334603 18.12187087 +H 4.95267023 6.3843122 17.60005412 +C -1.09970785 0.02625508 18.68153802 +C 0.09403185 0.04608439 18.07869837 +H -1.38568757 0.78738017 19.40738543 +H -1.85255179 -0.72563664 18.46324742 +H 0.87008877 0.75786975 18.34692663 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 11, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01522842 1.52721311 12.87750167 +Ag 2.91791559 1.53312275 12.83253533 +Ag 5.8166105 1.5450134 12.83809827 +Ag 1.45942853 4.03882379 12.83564302 +Ag 4.3648215 4.04410843 12.84349257 +Ag 7.26466431 4.04839079 12.83859033 +Ag 2.92786478 6.55199889 12.83931718 +Ag 5.80797743 6.54919302 12.92718652 +Ag 8.70442075 6.54714858 12.84115248 +Ag 0.16535972 -0.09234836 15.40909539 +Ag 3.0630196 -0.07534174 15.36728075 +Ag 5.92208004 -0.09240264 15.28773468 +Ag 1.62615034 2.43987055 15.29523932 +Ag 4.48686445 2.42752742 15.3751795 +Ag 7.37653283 2.45458707 15.34136469 +Ag 3.0456558 4.92853443 15.36538791 +Ag 5.94947825 4.91796995 15.39340891 +Ag 8.85079298 4.94467757 15.37676735 +C 7.11885749 2.58246339 17.52459773 +H 7.57045129 3.46699406 17.98642972 +H 6.10795524 2.45055507 17.92662102 +H 7.88318853 1.43086439 17.63228207 +N -0.08637491 0.35757487 17.6678393 +H -0.54931912 -0.38512024 18.19643971 +H 0.79498292 0.53638246 18.15450862 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 12, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02502603 1.65803507 12.86586423 +Ag 2.86387517 1.66585699 12.81655463 +Ag 5.76609348 1.66948426 12.84261296 +Ag 1.41696842 4.16451298 12.82623035 +Ag 4.3189004 4.18546967 12.8450513 +Ag 7.20935879 4.1753076 12.84434491 +Ag 2.86901306 6.69157964 12.84329258 +Ag 5.75482796 6.66786744 12.84664049 +Ag 8.65673067 6.67066878 12.84002906 +Ag -0.16706588 0.07550168 15.38436264 +Ag 2.75848436 0.0697837 15.27930467 +Ag 5.62534384 0.05096715 15.37547378 +Ag 1.29605478 2.57100339 15.38385761 +Ag 4.18489709 2.54123755 15.2847822 +Ag 7.07671546 2.57140715 15.37433198 +Ag 2.72057877 5.06125761 15.28387613 +Ag 5.6415198 5.04587856 15.40255507 +Ag 8.540223 5.06505375 15.37361013 +C 5.191217 4.03455009 18.52472705 +C 5.83011036 5.05069449 17.61180625 +H 5.77190307 3.10394917 18.57606272 +H 4.17220599 3.77260715 18.22745498 +H 5.16068818 4.4196667 19.5579049 +H 6.84049844 5.29724869 17.96393372 +H 5.06718286 6.25762424 17.6846149 +N -1.00468611 -0.20116529 18.65198924 +N 0.13854214 -0.21424622 17.82597464 +H -0.80842572 -0.47272429 19.6145967 +H -1.70606401 -0.81933073 18.25247946 +H 0.80776005 0.45190378 18.22125041 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 13, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.03019051 1.57419611 12.83074026 +Ag 2.87740003 1.56557113 12.85248542 +Ag 5.77333336 1.57108548 12.8540158 +Ag 1.42260428 4.06758741 12.83953971 +Ag 4.32044708 4.08026478 12.84381743 +Ag 7.21984922 4.07059446 12.85638229 +Ag 2.87513773 6.59155962 12.83990405 +Ag 5.77340278 6.57952815 12.85884311 +Ag 8.65320432 6.58628648 12.84920225 +Ag -0.18386029 -0.10735472 15.27330802 +Ag 2.7389463 -0.04690664 15.42590617 +Ag 5.61292998 -0.05162284 15.35673216 +Ag 1.33559502 2.5192612 15.2650935 +Ag 4.19355273 2.46913221 15.3665448 +Ag 7.06621662 2.47235323 15.404967 +Ag 2.73225506 4.97222107 15.34966863 +Ag 5.63233903 4.94891998 15.37146189 +Ag 8.52113174 4.9895337 15.36491201 +C 7.53683197 2.33554355 17.55872879 +H 7.79134867 3.27593161 18.06050681 +H 6.77078412 1.81993221 18.14831485 +H 8.70301278 1.55925064 17.24910746 +O 0.95904047 0.98548489 16.86611109 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 14, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00302965 1.67536198 12.83931914 +Ag 2.90038654 1.67118008 12.79578313 +Ag 5.80147467 1.67698606 12.86603288 +Ag 1.44869437 4.18041929 12.80236943 +Ag 4.35349784 4.18282371 12.86357266 +Ag 7.23356063 4.16671986 12.88150397 +Ag 2.89595747 6.6852117 12.83433508 +Ag 5.79031788 6.67697845 12.85914764 +Ag 8.68781266 6.68610575 12.8317412 +Ag 0.00233058 -0.00064414 15.30947926 +Ag 2.90481182 0.01380515 15.29408013 +Ag 5.79061328 -0.00575407 15.34170851 +Ag 1.47354212 2.51338663 15.2475222 +Ag 4.33944389 2.49936772 15.29822962 +Ag 7.264139 2.4567642 15.45303891 +Ag 2.88445647 5.01183485 15.32419314 +Ag 5.78088144 5.02545593 15.35118499 +Ag 8.70530857 5.0192418 15.28127294 +O 6.38657652 4.74580997 17.62506322 +C 6.02789061 5.4000976 18.83960194 +C 4.54145157 5.28063235 19.16848784 +H 6.62700818 4.97184695 19.65665441 +H 6.30926405 6.45775441 18.75658598 +H 3.93781536 5.74224008 18.38297299 +H 4.2464948 4.23088402 19.25483639 +H 4.31586845 5.7831247 20.11406402 +O 8.53291357 2.25589778 18.43093738 +C 7.32342467 2.36390482 17.83306099 +H 6.71651694 1.53241938 18.21083701 +H 6.79026985 3.63129363 17.72160908 +H 9.10374189 2.98530732 18.13124204 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 15, +label = "C=CC[Pt] + CN[Pt] <=> C=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00899408 1.51534646 12.86196175 +Ag 2.90090934 1.51763615 12.83350342 +Ag 5.79428815 1.52334776 12.85048847 +Ag 1.43835451 4.03396457 12.83208564 +Ag 4.3464103 4.02156785 12.83814208 +Ag 7.23801133 4.02175329 12.85861719 +Ag 2.90339438 6.54066254 12.84068657 +Ag 5.77538679 6.53968381 12.93342367 +Ag 8.67392584 6.52636174 12.83577413 +Ag 0.00826234 -0.18543513 15.41443701 +Ag 2.91418986 -0.1665415 15.38879473 +Ag 5.77066571 -0.17546608 15.28179092 +Ag 1.47864148 2.34037536 15.25967036 +Ag 4.33845741 2.33866752 15.38544385 +Ag 7.22507484 2.35200101 15.39768383 +Ag 2.89911798 4.83496804 15.27677038 +Ag 5.79072896 4.83380319 15.37892349 +Ag 8.70119426 4.84931591 15.39013461 +C 8.01624768 3.59054367 18.27054313 +C 7.29271137 2.50336528 17.67714523 +C 9.38137607 3.69570894 18.33874368 +H 7.44764145 4.39031653 18.75423997 +H 6.25696845 2.45274494 18.02680139 +H 7.92507325 1.30057477 17.67591139 +H 9.86080441 4.5212853 18.84904427 +H 10.03177572 2.90069606 17.98637271 +N -0.15992098 0.13082727 17.72005408 +C -0.88617843 -0.83715504 18.55316994 +H -0.86170842 -0.56396887 19.61535622 +H -1.93152813 -0.86440397 18.22951863 +H -0.48541579 -1.85402235 18.45634175 +H 0.77065738 0.27313825 18.11924122 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 16, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.15122923 1.74275711 12.82486994 +Ag 3.06390869 1.7296688 12.94190238 +Ag 5.93040732 1.75271531 12.83584749 +Ag 1.5928058 4.24979385 12.83838644 +Ag 4.4897831 4.25280303 12.83557957 +Ag 7.38401439 4.26360398 12.83872107 +Ag 3.05122547 6.7631044 12.82558491 +Ag 5.95191224 6.76910491 12.94154435 +Ag 8.81186205 6.76257993 12.88645601 +Ag 0.18124744 0.08894299 15.3924461 +Ag 3.08579471 0.09792552 15.7744113 +Ag 5.97302146 0.08319549 15.27944225 +Ag 1.61484522 2.59079893 15.28611436 +Ag 4.57417517 2.63792128 15.39792017 +Ag 7.44444258 2.59257494 15.26459659 +Ag 3.0724968 5.11542119 15.27786015 +Ag 5.9721079 5.10863328 15.39158834 +Ag 8.8632588 5.1128432 15.38431369 +C 5.67247282 3.65839329 18.60567519 +C 6.90230111 2.75058202 18.63716081 +C 4.58595733 3.32394198 17.60687162 +H 5.18046968 3.61180671 19.5959923 +H 5.99324261 4.70830992 18.51946557 +H 6.62350905 1.69307645 18.60813465 +H 7.49615845 2.92243616 19.5390885 +H 7.55776662 2.94442318 17.78057044 +H 3.7617857 4.03679791 17.73898222 +H 4.08693267 2.08122356 17.73659088 +N 3.49617077 0.91619296 17.96423537 +C 2.36865198 1.08335339 18.89331457 +H 1.68160302 1.83165402 18.48660424 +H 1.80587645 0.15184452 19.03248775 +H 2.70067315 1.42471792 19.88264989 +H 4.20022617 0.31687384 18.40495551 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 17, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.05850041 1.64380132 12.8237174 +Ag 2.95130169 1.64125042 12.82558561 +Ag 5.84811955 1.65089051 12.81875773 +Ag 1.50435263 4.17617889 12.83324256 +Ag 4.37254658 4.1590816 12.8198479 +Ag 7.30357497 4.16355212 12.80902965 +Ag 2.96711462 6.67223482 12.93048589 +Ag 5.84500082 6.67647418 12.83454454 +Ag 8.72880841 6.67619407 12.93145461 +Ag 0.08163846 -0.04909233 15.39173203 +Ag 3.00356718 -0.07819334 15.43660277 +Ag 5.88051428 -0.07333305 15.38230125 +Ag 1.53928998 2.46006212 15.25799977 +Ag 4.43596469 2.42124301 15.28540391 +Ag 7.3157316 2.43531135 15.2807909 +Ag 2.99206452 4.91725719 15.38285239 +Ag 5.87129378 4.92441601 15.16011079 +Ag 8.77811083 4.9224428 15.37070563 +O 3.33780893 5.36597348 18.03732426 +C 4.34914403 4.86541391 18.98089558 +C 5.77207621 5.10974839 18.55332541 +H 4.11495178 3.79636071 19.04813914 +H 4.15015743 5.32375659 19.95558527 +H 6.44809018 5.40402577 19.3555943 +H 6.20757904 4.3215645 17.93891137 +H 3.53108333 6.30757336 17.89665111 +N 1.51343328 -0.16204733 17.16737437 +C 1.61982353 0.84454 18.2405476 +H 1.47476697 1.86263919 17.86659653 +H 0.84988449 0.68333221 19.00938033 +H 2.60245527 0.81671579 18.73196822 +H 1.49085011 -1.24471191 17.72395754 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 18, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0310962 1.68596036 12.85456855 +Ag 2.85207253 1.70031351 12.84012129 +Ag 5.7536374 1.68171662 12.83089988 +Ag 1.40574594 4.188968 12.87476949 +Ag 4.30153829 4.19763458 12.8422014 +Ag 7.2066341 4.19831566 12.83057277 +Ag 2.86052584 6.70895031 12.87252965 +Ag 5.73954965 6.70209482 12.84044829 +Ag 8.64426978 6.70331074 12.83837088 +Ag -0.17834617 0.06022043 15.39701353 +Ag 2.75481403 0.07692891 15.28377938 +Ag 5.61798232 0.09189473 15.38003964 +Ag 1.30201167 2.62529088 15.39969621 +Ag 4.18342204 2.59725888 15.37865887 +Ag 7.04035313 2.6158319 15.2690784 +Ag 2.72987483 5.10375386 15.37627189 +Ag 5.6270967 5.0987423 15.378381 +Ag 8.5150597 5.11128007 15.37844925 +C 7.39852074 2.35327495 18.87926584 +H 8.03442287 2.30925644 19.75528042 +H 6.60126423 1.62019336 18.82757628 +H 7.15720113 3.34866198 18.52233781 +N 0.50461952 1.37419611 17.091417 +H 1.21675029 0.95904567 17.70059097 +H -0.26919795 1.80991608 17.75903573 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 19, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.03524121 1.68524161 12.83064748 +Ag 2.882514 1.68198073 12.80484176 +Ag 5.78247027 1.67485031 12.82584161 +Ag 1.42800899 4.18109769 12.8160267 +Ag 4.34224845 4.1965121 12.82122813 +Ag 7.2139209 4.17951832 12.83580896 +Ag 2.87892371 6.68966108 12.81105139 +Ag 5.77016637 6.69225239 12.78442747 +Ag 8.65701296 6.69192417 12.80652583 +Ag -0.07138788 0.00658264 15.24676364 +Ag 2.94062037 0.07487212 15.2607992 +Ag 5.76712523 0.00197067 15.25883623 +Ag 1.41741524 2.52158685 15.27218994 +Ag 4.32060771 2.54116349 15.26076242 +Ag 7.14670172 2.38915054 15.38803179 +Ag 2.88230877 5.00646934 15.268031 +Ag 5.75670952 5.05152479 15.32960251 +Ag 8.76502102 5.07845749 15.25828249 +O 7.20980244 4.48142439 17.99466252 +N 7.47693176 4.08480914 16.73425923 +H 6.88754737 5.42404827 17.92360482 +O 5.22846162 8.03325926 18.90504519 +C 5.50004797 7.54207166 17.85894816 +C 5.82312357 6.9535366 16.73745066 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 20, +label = "CC[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00134248 1.67838118 12.81893487 +Ag 2.89139459 1.67261567 12.82596423 +Ag 5.79081694 1.67134693 12.83610651 +Ag 1.44404472 4.17568725 12.83346997 +Ag 4.35704057 4.18606705 12.87144329 +Ag 7.22383683 4.18613425 12.88526396 +Ag 2.89301243 6.68253151 12.81361532 +Ag 5.79138366 6.66895767 12.86457031 +Ag 8.68292929 6.68189958 12.84385941 +Ag -0.01748442 0.02001163 15.24148701 +Ag 2.90176018 0.01106347 15.29845051 +Ag 5.78942215 0.00038688 15.33523351 +Ag 1.4490549 2.50691305 15.33240305 +Ag 4.33609602 2.49490529 15.29132703 +Ag 7.23628279 2.50662952 15.3281738 +Ag 2.88086795 5.01506826 15.28077055 +Ag 5.79228344 5.01053255 15.51470015 +Ag 8.68978415 5.01328829 15.33844305 +C 5.36638649 4.0063392 18.60087257 +C 5.8442595 5.15089318 17.73877132 +H 4.37533637 3.64657098 18.31623768 +H 5.34474672 4.28855392 19.66141506 +H 6.06770884 3.16640433 18.52787929 +H 6.80811386 5.5299651 18.10631379 +H 5.06864437 6.19718499 17.92998276 +O -1.18412898 -0.79182989 18.84838651 +O 0.48862507 0.76584868 18.82442739 +C 0.05394551 -0.32613433 18.57408079 +H -1.70386139 -0.07314565 19.26601127 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 21, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02298955 1.65561447 12.86022901 +Ag 2.86444748 1.66640226 12.81644839 +Ag 5.76167779 1.66606262 12.83525941 +Ag 1.4211428 4.16649027 12.82677258 +Ag 4.32651475 4.18159478 12.84882647 +Ag 7.21350884 4.17779515 12.83628993 +Ag 2.86956926 6.68696298 12.84166704 +Ag 5.75470409 6.67002767 12.84491627 +Ag 8.65896143 6.66972066 12.84055837 +Ag -0.16434595 0.06106355 15.38661751 +Ag 2.76348303 0.06988027 15.2814838 +Ag 5.63316666 0.04640985 15.37791251 +Ag 1.307568 2.56562149 15.38330575 +Ag 4.19045511 2.53421238 15.29519106 +Ag 7.09401458 2.56167131 15.30546665 +Ag 2.73498844 5.0505221 15.28512044 +Ag 5.6567341 5.03993735 15.41117612 +Ag 8.54047841 5.055406 15.38278965 +C 5.69760153 3.97954441 18.54549748 +C 6.05062222 5.11108225 17.61210976 +H 4.74330211 3.50342586 18.30540052 +H 5.63416744 4.368749 19.57435082 +H 6.4668844 3.19659837 18.57536123 +H 7.0137152 5.55331721 17.90244635 +H 5.16580741 6.22941506 17.72088191 +O 4.59607317 8.1664889 18.72796418 +N 4.33818264 7.12916987 17.76924838 +H 3.50142792 6.68311821 18.16210912 +H 5.19259026 8.76961287 18.25122595 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 22, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01061174 1.67296884 12.82518829 +Ag 2.88652649 1.67849174 12.8112153 +Ag 5.78040622 1.67609811 12.81745877 +Ag 1.43667008 4.18468965 12.8113701 +Ag 4.34497981 4.18695763 12.83128669 +Ag 7.21976189 4.19061004 12.82410778 +Ag 2.8918262 6.68982449 12.82246577 +Ag 5.7767754 6.67817598 12.83640482 +Ag 8.6724769 6.68715911 12.81508275 +Ag -0.02921159 0.03252461 15.27003261 +Ag 2.8900973 0.02321143 15.25939274 +Ag 5.76344779 0.01480085 15.27705321 +Ag 1.4352813 2.52988256 15.2684347 +Ag 4.31532872 2.50601766 15.26945961 +Ag 7.20739539 2.5371216 15.27536334 +Ag 2.85754673 5.02127274 15.26256462 +Ag 5.77050733 4.99631519 15.41165127 +Ag 8.6677029 5.02560247 15.27510139 +C 5.27623435 3.96092614 18.50797147 +C 5.93058206 4.99533245 17.63220447 +H 5.80893709 3.00121805 18.54272226 +H 4.23389653 3.76737398 18.23990383 +H 5.2856958 4.33904125 19.5444941 +H 6.97365423 5.15109068 17.93614428 +H 5.15799776 6.23203832 17.60133979 +O 0.13835863 -0.36043052 17.61112729 +C 0.56356491 0.64216517 18.53223104 +H 1.60973829 0.9382625 18.36624536 +H -0.0660251 1.5288048 18.4016218 +H 0.45393546 0.29103479 19.56476239 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 23, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0194014 1.68209689 12.8354597 +Ag 2.88362928 1.66567006 12.82321822 +Ag 5.79536778 1.68358721 12.8302142 +Ag 1.44341868 4.1821829 12.817357 +Ag 4.34238235 4.16905985 12.83264572 +Ag 7.23559638 4.170819 12.83223133 +Ag 2.89013254 6.69108433 12.81470553 +Ag 5.80145322 6.6981631 12.83303822 +Ag 8.66319167 6.69794157 12.83321662 +Ag -0.00162681 0.00701103 15.27292181 +Ag 2.88614609 0.01351269 15.64089746 +Ag 5.80356043 -0.00822765 15.25055235 +Ag 1.42053351 2.51533891 15.26598728 +Ag 4.307643 2.48312927 15.2638912 +Ag 7.24805629 2.53391995 15.54375162 +Ag 2.88980151 5.01995197 15.2740799 +Ag 5.78217824 5.03890065 15.26115727 +Ag 8.67936161 5.02493178 15.26912365 +O 6.28216958 3.92973173 18.28359352 +C 7.363184 1.83385983 18.80086405 +C 6.54117768 2.65196628 17.84306915 +H 7.41751311 0.79228119 18.47952607 +H 8.38627012 2.224076 18.84386254 +H 6.94363151 1.86855481 19.81896171 +H 6.67614091 4.09318592 19.15786343 +C 4.18724973 1.32297845 17.25781069 +H 4.59401855 0.41669838 17.72124697 +H 3.44296872 1.76834 17.92618758 +H 5.52517566 2.1445949 17.4652984 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 24, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01356508 1.67514687 12.86353295 +Ag 2.88798592 1.66619498 12.79847083 +Ag 5.79637122 1.67626888 12.83397628 +Ag 1.44578817 4.17041956 12.79290748 +Ag 4.36012666 4.18287533 12.86361571 +Ag 7.21850428 4.16872835 12.89864541 +Ag 2.89720241 6.68451601 12.80041732 +Ag 5.78310076 6.65985128 12.88412649 +Ag 8.67902935 6.68337024 12.80020684 +Ag -0.00352594 -0.00396279 15.31690391 +Ag 2.89764237 -0.00068575 15.27360151 +Ag 5.79589105 -0.00027257 15.26236648 +Ag 1.45593046 2.50479564 15.26745105 +Ag 4.32509231 2.49285689 15.24913661 +Ag 7.22009829 2.49996033 15.47824698 +Ag 2.90173129 5.01623886 15.25402163 +Ag 5.80881314 4.98826897 15.60776915 +Ag 8.727491 5.02580107 15.23032392 +C 4.63172699 4.72914557 18.66296302 +C 6.91731434 5.65533706 18.36640745 +C 5.96862743 4.79870163 17.96485916 +H 4.64086059 3.95615221 19.43778706 +H 3.80257044 4.49188306 17.99493927 +H 4.40637679 5.68380231 19.16034496 +H 6.73332396 6.39581007 19.15187192 +H 7.93067962 5.6368893 17.97576337 +O 8.36394079 2.9147338 18.2434871 +C 6.26956936 1.75580791 18.58322642 +C 7.25298975 2.66214897 17.86955942 +H 5.26938873 1.83296247 18.16802338 +H 6.63207336 0.73072586 18.46102867 +H 6.27334877 2.00827615 19.6485468 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 25, +label = "C[Pt] + C=C=[Pt] <=> C=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00920096 1.63913265 12.83729603 +Ag 2.88696758 1.63707847 12.8277839 +Ag 5.78821445 1.63894035 12.83479932 +Ag 1.43957058 4.1586129 12.84374084 +Ag 4.34007372 4.15799155 12.84682742 +Ag 7.2305726 4.15038419 12.83881432 +Ag 2.90203959 6.66116 12.85371736 +Ag 5.77714452 6.6552269 12.86188638 +Ag 8.67145718 6.65194317 12.84053328 +Ag 0.00594105 -0.18542289 15.40846122 +Ag 2.89852383 -0.16232586 15.38138762 +Ag 5.76838357 -0.16721635 15.32768643 +Ag 1.45575033 2.34921506 15.29992637 +Ag 4.31076243 2.3488551 15.32301121 +Ag 7.21241448 2.38269033 15.27389074 +Ag 2.88119968 4.84397761 15.38029051 +Ag 5.78661369 4.83654902 15.39017839 +Ag 8.67858362 4.86791257 15.37299259 +C 7.23499392 2.74191954 17.40367896 +H 8.00096817 3.33225055 17.91801405 +H 6.32248326 2.69702648 18.00798015 +H 7.98110317 1.17447804 17.63135776 +C 0.61346381 -0.22859584 18.6379848 +C -0.01739693 0.25725046 17.57449696 +H 0.48593369 0.20206044 19.63089668 +H 1.28297129 -1.08336943 18.57667012 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 26, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01832634 1.67735938 12.83943176 +Ag 2.85508002 1.69854553 12.77897493 +Ag 5.76375339 1.6940665 12.81522005 +Ag 1.41502545 4.22133648 12.94843685 +Ag 4.31580551 4.2021864 12.82676974 +Ag 7.21929191 4.20081491 12.82752755 +Ag 2.87654698 6.70703363 12.83198457 +Ag 5.74702066 6.68612542 12.81281689 +Ag 8.66649599 6.67955768 12.81023914 +Ag -0.05117439 0.11734174 15.38918398 +Ag 2.83489514 0.0479404 15.14841846 +Ag 5.7141281 0.01599354 15.25504399 +Ag 1.36445022 2.56283474 15.38002559 +Ag 4.24400171 2.50091496 15.25417576 +Ag 7.17171816 2.49570665 15.24741203 +Ag 2.79622554 5.03746603 15.39733176 +Ag 5.75209693 4.92539364 15.28351218 +Ag 8.58986486 5.05928709 15.63426784 +C 6.88050037 4.43178782 18.33681106 +C 6.84353172 5.39408691 17.18969856 +H 6.0720088 4.59899033 19.05893881 +H 6.87189258 3.38316786 18.03274502 +H 7.81497985 4.60868284 18.89137542 +H 6.76989779 6.42625745 17.53227995 +N 4.41083719 5.95203534 16.81668006 +C 4.00218151 5.99011119 18.20850969 +H 4.66249371 6.61482445 18.83004548 +H 2.99372133 6.42098961 18.2821985 +H 3.94971734 4.99022534 18.66222612 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 27, +label = "C[Pt] + O=C=C=[Pt] <=> C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00063799 1.67116138 12.86588218 +Ag 2.89460299 1.68053031 12.9045503 +Ag 5.77837949 1.66330463 12.78740215 +Ag 1.44861254 4.14566206 12.87803968 +Ag 4.34293685 4.16942664 12.86364734 +Ag 7.23852136 4.17981878 12.78972965 +Ag 2.91231765 6.68790817 12.86757496 +Ag 5.78182644 6.68415712 12.86379749 +Ag 8.67816865 6.68598531 12.80623217 +Ag -0.00742579 -0.03012554 15.38953127 +Ag 2.91250264 -0.01278695 15.32882741 +Ag 5.77276599 -0.01294617 15.25027249 +Ag 1.45645632 2.51260085 15.50336148 +Ag 4.34642592 2.51169387 15.46538516 +Ag 7.14599585 2.55482154 15.15706822 +Ag 2.88581968 4.99906468 15.3278743 +Ag 5.7741425 5.02628773 15.33452573 +Ag 8.68273604 5.02320388 15.26598078 +C 6.63777696 2.41703169 17.31934595 +H 6.49880944 3.35167063 17.87422302 +H 5.9931631 1.6471207 17.75971393 +H 8.02736062 1.85401622 17.34511969 +O 1.72596148 0.40708793 19.14093366 +C 1.14483123 0.81569888 18.1961335 +C 0.47811484 1.29157502 17.1632632 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 28, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00017967 1.67539682 12.82368499 +Ag 2.89897708 1.67519751 12.81732104 +Ag 5.79197516 1.68032975 12.83137868 +Ag 1.45005934 4.18324134 12.82696999 +Ag 4.3437987 4.1863204 12.85109126 +Ag 7.23890351 4.18380956 12.85825431 +Ag 2.8883878 6.70280314 12.87074204 +Ag 5.79204907 6.66983393 12.85904732 +Ag 8.69462437 6.70245931 12.86862118 +Ag 0.04841422 -0.03677038 15.34167214 +Ag 2.88563869 -0.02999476 15.33808401 +Ag 5.81284683 0.09787774 15.46424116 +Ag 1.46051251 2.51896241 15.28766329 +Ag 4.1992064 2.51588741 15.26033963 +Ag 7.41190653 2.51347823 15.28675844 +Ag 2.88186535 5.07434937 15.33910527 +Ag 5.81180124 4.94757555 15.44561571 +Ag 8.72981307 5.07774224 15.33737554 +N 5.79336618 2.45671305 16.69045299 +C 5.77460522 2.4564413 18.14443732 +H 6.77162618 2.63508438 18.56577469 +H 5.10368056 3.23066841 18.54028052 +H 5.41960194 1.49526062 18.54117418 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 29, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01884988 1.68386623 12.87734951 +Ag 2.89743595 1.67662837 12.85468719 +Ag 5.79493002 1.68261608 12.86285142 +Ag 1.44866815 4.175472 12.82226115 +Ag 4.34037838 4.18150461 12.82255946 +Ag 7.22836702 4.17957932 12.8331358 +Ag 2.89644731 6.68831352 12.82258645 +Ag 5.78443693 6.67830294 12.86116751 +Ag 8.67798703 6.68690759 12.83139431 +Ag -0.01467503 0.02674066 15.33447396 +Ag 2.89925705 0.02441442 15.28412284 +Ag 5.79788553 0.00853876 15.28364213 +Ag 1.45626532 2.50772764 15.34409818 +Ag 4.34729768 2.52772164 15.34750934 +Ag 7.2570868 2.52418354 15.52752833 +Ag 2.87796747 5.0254488 15.33771143 +Ag 5.70009559 5.03810268 15.31874925 +Ag 8.71853459 4.99978414 15.24120731 +C 5.88284915 3.27190496 18.31236062 +C 6.37460284 3.86912232 17.03221124 +H 5.22424817 3.97812556 18.83633487 +H 5.36765864 2.31208287 18.24012435 +H 6.7489236 3.12819065 18.97728956 +H 7.0263981 5.2308549 17.46818659 +O 7.03921321 6.0568274 19.79070104 +O 7.56092942 6.20992772 17.6211579 +O 8.02179561 7.94811046 18.97531798 +C 7.58067847 6.82744667 18.7929871 +H 7.09455232 6.58926029 20.59821106 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 30, +label = "C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02133598 1.68386628 12.83373904 +Ag 2.88554579 1.67748538 12.81374583 +Ag 5.79271996 1.68241109 12.83341473 +Ag 1.43387604 4.17168012 12.82842882 +Ag 4.32318258 4.18809176 12.81461014 +Ag 7.22807052 4.1689002 12.83349861 +Ag 2.89354121 6.69948845 12.82961155 +Ag 5.777995 6.68930412 12.81401949 +Ag 8.66901023 6.6920299 12.81411984 +Ag -0.05237643 -0.0128907 15.28940237 +Ag 2.86564531 0.0182243 15.27708421 +Ag 5.73688848 0.0189446 15.2758517 +Ag 1.4370008 2.5633332 15.28354969 +Ag 4.29920298 2.53170773 15.25648796 +Ag 7.13578761 2.56601937 15.40858787 +Ag 2.85894303 5.03582867 15.27044483 +Ag 5.74682778 5.04062106 15.25634585 +Ag 8.64308064 5.05164355 15.27521092 +C 7.07130842 2.63940874 17.99504754 +H 7.71567169 3.35419486 18.5103355 +H 6.11456108 3.12521605 17.79370013 +H 6.87459816 1.76019304 18.61222133 +O 1.99564873 0.55037936 18.91767147 +C 0.64696772 1.30898977 16.95414855 +C 1.39010775 0.89284577 17.95874316 +H -0.48374714 1.95981686 17.30409207 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 31, +label = "C=C[Pt] + CN=[Pt] <=> C=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.11700812 1.7692248 12.86627452 +Ag 3.02508003 1.76619334 12.84263597 +Ag 5.90925777 1.77132369 12.83347452 +Ag 1.55083995 4.27158458 12.86712443 +Ag 4.4650572 4.27266336 12.85649433 +Ag 7.35680491 4.26713761 12.86598823 +Ag 3.00741631 6.77655721 12.84651103 +Ag 5.89451793 6.77879952 12.82232494 +Ag 8.79469752 6.77011443 12.84548656 +Ag 0.02233067 0.16947079 15.37559404 +Ag 2.92088043 0.17598761 15.29059313 +Ag 5.82302343 0.15354561 15.28815083 +Ag 1.49544331 2.66200379 15.37410001 +Ag 4.37435354 2.67331871 15.38637614 +Ag 7.26304049 2.62453724 15.3669933 +Ag 2.92013056 5.17478709 15.37166843 +Ag 5.7642858 5.2272614 15.29255483 +Ag 8.75864745 5.17629955 15.41053595 +C 6.01892653 2.45213672 18.49636751 +C 6.58069835 3.01555281 17.43693348 +H 5.92158026 3.00281865 19.43480229 +H 5.64268211 1.43148665 18.51313333 +H 6.95113134 4.19521957 17.37111545 +N 7.22002979 5.50703988 17.04066989 +C 7.22703845 6.33843666 18.24347552 +H 7.9708323 7.14374137 18.19475699 +H 6.25071059 6.79688066 18.45013375 +H 7.49882183 5.72045078 19.11264024 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 32, +label = "CC[Pt] + C=C=[Pt] <=> CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01092797 1.65583663 12.8215116 +Ag 2.89828071 1.66003576 12.83728693 +Ag 5.79725078 1.67155669 12.81289304 +Ag 1.44381687 4.14618157 12.81131934 +Ag 4.36117364 4.16488068 12.8193608 +Ag 7.2287641 4.17039276 12.82907169 +Ag 2.90766826 6.67008877 12.74026212 +Ag 5.79530265 6.65653443 12.83156343 +Ag 8.68160911 6.65775036 12.76438247 +Ag 0.00762709 -0.00473468 15.19918935 +Ag 2.93661591 -0.02827197 15.25435633 +Ag 5.79120003 -0.01228271 15.12438752 +Ag 1.5000625 2.49779001 15.37636156 +Ag 4.3602503 2.4663604 15.27626615 +Ag 7.26995766 2.48730054 15.2698565 +Ag 2.89641617 4.99511857 15.16813286 +Ag 5.81908099 4.91621312 15.38688898 +Ag 8.71223192 4.99426399 15.2620223 +C 4.76712813 4.31973166 18.54386918 +C 5.65964509 5.13879806 17.64416291 +H 5.01706663 3.25440908 18.45706562 +H 3.7123023 4.41753689 18.26861184 +H 4.87747259 4.58610374 19.60363824 +H 6.62427531 5.36311978 18.11472178 +H 5.15468042 6.23511987 17.42501192 +C -0.58786725 0.20083298 18.4794687 +C 0.01767278 -0.18690353 17.37319491 +H -1.31478835 1.00784065 18.39395645 +H -0.41416263 -0.20434959 19.47318124 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 33, +label = "C=CC[Pt] + O=C=C[Pt] <=> C=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02832607 1.63365634 12.88343581 +Ag 2.89079908 1.64772409 12.80675328 +Ag 5.79031945 1.65972775 12.86783596 +Ag 1.4295598 4.15688132 12.80523829 +Ag 4.33776784 4.157817 12.82600167 +Ag 7.22743771 4.14381174 12.86328231 +Ag 2.89570714 6.66993114 12.84874524 +Ag 5.77021218 6.66595673 12.88466332 +Ag 8.66503379 6.65658944 12.80650949 +Ag -0.03891175 -0.09714924 15.43390861 +Ag 2.86731463 -0.06415501 15.33398277 +Ag 5.72852226 -0.0752811 15.23938638 +Ag 1.44181991 2.43480385 15.23938964 +Ag 4.29863071 2.43664273 15.32392411 +Ag 7.20854912 2.46231911 15.43524729 +Ag 2.8551358 4.92935265 15.26487968 +Ag 5.75418513 4.93437669 15.32312497 +Ag 8.6512914 4.95300665 15.32105673 +C 8.45404211 3.31399171 18.30254613 +C 7.36683447 2.64510765 17.65055945 +C 8.34610131 4.22377553 19.31043705 +H 9.46563123 3.02646479 18.00672377 +H 6.39724018 2.90730514 18.09067967 +H 7.68813502 1.13336062 17.73572483 +H 9.22433425 4.62328953 19.80536164 +H 7.38171115 4.59342196 19.63903658 +O 5.71184629 6.84279085 19.00542586 +C 3.57632462 7.42580811 17.85952462 +C 4.6655844 7.05767777 18.50868557 +H 2.66462435 6.85403495 17.97926311 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 34, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00578582 1.66086814 12.94300332 +Ag 2.90423215 1.67562557 12.81720041 +Ag 5.79885269 1.68344098 12.83945141 +Ag 1.44190523 4.18474695 12.82939877 +Ag 4.34538476 4.17243301 12.81240035 +Ag 7.26183367 4.17123621 12.79368495 +Ag 2.92305149 6.69644295 12.84284213 +Ag 5.78118059 6.69641966 12.83688721 +Ag 8.69353632 6.66668818 12.82655298 +Ag 0.03469876 0.02535931 15.62522874 +Ag 2.93902195 0.03550165 15.25963103 +Ag 5.81660757 0.01279915 15.26090673 +Ag 1.50829952 2.53208049 15.29500896 +Ag 4.37375624 2.5234051 15.38910283 +Ag 7.25576955 2.5105317 15.41686871 +Ag 2.9141578 5.03103565 15.26724899 +Ag 5.80362851 5.01855832 15.17216852 +Ag 8.74853045 5.06553654 15.54537256 +C 6.88940262 4.41247705 18.15693657 +C 5.59517811 6.0751159 18.35746842 +C 7.15429514 4.25675834 16.80011501 +H 6.23684857 3.69183067 18.65271525 +H 7.67349482 4.80565029 18.80647322 +H 6.32567588 6.65432183 17.82388276 +H 4.83546442 5.51699615 17.84572077 +H 5.51384422 6.20505561 19.42952964 +O -1.15309256 0.34431536 18.58819208 +C -0.02415379 0.3631153 17.8446179 +H 0.65161816 1.0834923 18.32341624 +H -1.8200474 -0.21521332 18.15236239 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 35, +label = "CC(O)[Pt] + C=C=[Pt] <=> CC(O)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01342178 1.66748544 12.88376923 +Ag 2.88654845 1.66944202 12.79543294 +Ag 5.80195086 1.66626319 12.87505885 +Ag 1.44594927 4.18239704 12.84241112 +Ag 4.34115622 4.18182666 12.82179361 +Ag 7.23209248 4.1710901 12.84134275 +Ag 2.8906469 6.68405556 12.82524892 +Ag 5.78076551 6.69251848 12.86457146 +Ag 8.69162628 6.69069927 12.86351714 +Ag 0.00448186 -0.02414894 15.35600318 +Ag 2.9000013 0.01146072 15.34143195 +Ag 5.77986689 -0.01623057 15.36490621 +Ag 1.44973168 2.50211091 15.29143866 +Ag 4.31841613 2.49625239 15.24869956 +Ag 7.2295255 2.60177299 15.44656164 +Ag 2.89753833 4.9893404 15.32588977 +Ag 5.78177338 5.02513086 15.31370177 +Ag 8.67919251 5.02423114 15.30604476 +O 5.8348461 2.58123504 18.41150531 +C 8.16374889 2.68838383 18.70783212 +C 7.03317146 2.25475341 17.82446578 +H 8.188438 3.77801617 18.79664009 +H 8.03185792 2.28076162 19.72027743 +H 9.11865302 2.34680823 18.30915905 +H 7.08195487 1.15327543 17.46456605 +H 5.10912312 2.24706572 17.85378957 +C 7.48479085 -1.13670036 18.30143029 +C 7.36385923 -0.4546096 17.16521312 +H 7.15972266 -0.69792195 19.24880322 +H 7.90756629 -2.13767361 18.38283371 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 36, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0034531 1.65765513 12.82320789 +Ag 2.88227517 1.66060333 12.80548249 +Ag 5.78429151 1.66074886 12.8144636 +Ag 1.43171148 4.18419575 12.82287927 +Ag 4.32775772 4.16572945 12.82246425 +Ag 7.23145081 4.17346499 12.79486705 +Ag 2.89377099 6.68417692 12.82831643 +Ag 5.77295041 6.65373797 12.83298156 +Ag 8.67286847 6.67221612 12.83662692 +Ag -0.03246778 -0.03301945 15.32492939 +Ag 2.88541605 -0.00904234 15.27509307 +Ag 5.78498227 -0.01674067 15.28018112 +Ag 1.46320484 2.52872957 15.2783422 +Ag 4.32050845 2.46205795 15.28234694 +Ag 7.22695585 2.47323105 15.26654176 +Ag 2.90197344 5.00090451 15.28929272 +Ag 5.77473018 4.89575745 15.29462045 +Ag 8.75105033 5.02594181 15.42903308 +C 7.65078524 3.36256421 18.12789887 +C 7.40190413 4.09386287 16.83052143 +H 6.70515996 3.174679 18.65786014 +H 8.13726325 2.38600685 18.00970719 +H 8.29843451 3.94712935 18.79862912 +N 6.12838521 6.56050102 17.89968207 +C 5.75000615 7.41956914 17.01402742 +H 5.76551136 6.56215899 18.85432069 +H 6.73565308 5.71477099 17.63560339 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 37, +label = "CCC[Pt] + N=C=[Pt] <=> CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,D} {14,S} +13 *1 C u0 p0 c0 {12,D} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01945595 1.69234165 12.87234143 +Ag 2.87991163 1.68698111 12.80156252 +Ag 5.79486682 1.69499546 12.86158115 +Ag 1.45488451 4.19151562 12.85510923 +Ag 4.33044317 4.20788398 12.86130277 +Ag 7.22768322 4.18391174 12.83675237 +Ag 2.88575714 6.69083581 12.86852534 +Ag 5.77773983 6.68419935 12.87707309 +Ag 8.67619653 6.69806856 12.82240742 +Ag -0.0393626 0.07070626 15.33527499 +Ag 2.85905879 0.07501574 15.32234367 +Ag 5.74857964 0.08271587 15.32852357 +Ag 1.40328086 2.55374831 15.33749207 +Ag 4.27317877 2.54036759 15.23722251 +Ag 7.2040972 2.59638984 15.54949543 +Ag 2.8282068 5.08564827 15.449571 +Ag 5.80575911 5.0608367 15.33641403 +Ag 8.67469963 5.08352056 15.23823158 +C 7.04591631 4.74979685 18.37573331 +C 8.0189264 3.78634713 19.08075325 +C 6.15820702 4.12678859 17.33042884 +H 6.37757861 5.16984818 19.14764129 +H 7.59839462 5.6039038 17.96918322 +H 7.48232896 2.94530046 19.52611559 +H 8.5621654 4.302956 19.87754139 +H 8.74813969 3.38413152 18.37290396 +H 5.67211525 3.22345128 17.72034417 +H 4.43288186 4.77427921 17.63240669 +N 2.82642519 5.51725041 18.71492456 +C 3.34783519 5.14296922 17.65071565 +H 1.87450277 5.88127644 18.6974206 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 38, +label = "C[Pt] + N=C=[Pt] <=> C=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *1 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00587658 1.51269472 12.87494296 +Ag 2.90329606 1.51778299 12.84417943 +Ag 5.7999317 1.52992037 12.82357882 +Ag 1.45042635 4.02508473 12.85612938 +Ag 4.36217679 4.03347179 12.86766368 +Ag 7.24546838 4.05233741 12.81936526 +Ag 2.91321302 6.53100163 12.84659509 +Ag 5.77974008 6.52447936 12.96590868 +Ag 8.68448312 6.53650904 12.83772792 +Ag 0.05638136 -0.14561394 15.53768414 +Ag 2.95271806 -0.1474727 15.38822191 +Ag 5.85230891 -0.13617189 15.28451317 +Ag 1.52607712 2.36662327 15.35909573 +Ag 4.37958783 2.355699 15.3556968 +Ag 7.27075291 2.45056856 15.21385788 +Ag 2.98458226 4.87552921 15.36852398 +Ag 5.87606112 4.84759668 15.79990552 +Ag 8.78814276 4.90290541 15.36591488 +C 6.80677042 3.12249579 17.28021921 +H 7.48868666 3.71428847 17.89664825 +H 5.91574923 2.84144694 17.84714482 +H 7.63973992 1.53935332 17.59546743 +N -0.30060569 -0.02298909 18.81115465 +C -0.50870469 0.50044255 17.71379148 +H 0.16474458 -0.9254065 18.8863994 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 39, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01071817 1.6639164 12.83961155 +Ag 2.88457402 1.66510453 12.83394217 +Ag 5.78819249 1.66550672 12.78842051 +Ag 1.44629385 4.17454004 12.81081533 +Ag 4.35040756 4.18758817 12.86434095 +Ag 7.22631126 4.18756649 12.86376757 +Ag 2.90874008 6.69158725 12.86938042 +Ag 5.78684435 6.66548709 12.89403663 +Ag 8.66751536 6.69075181 12.87096975 +Ag 0.00320221 -0.00375082 15.43153283 +Ag 2.89473116 -0.00045952 15.41061414 +Ag 5.79162332 -0.00240742 15.33742465 +Ag 1.45367401 2.58557152 15.27209737 +Ag 4.35283157 2.47257376 15.23318099 +Ag 7.23228594 2.46908966 15.23117993 +Ag 2.89730666 5.03051131 15.30293337 +Ag 5.79501804 4.95203377 15.45517375 +Ag 8.688912 5.02818523 15.3059829 +N 5.86734514 5.70917631 18.4759463 +C 5.8376598 4.71670413 17.66505186 +H 5.886251 5.5639094 19.48663689 +H 5.8554285 6.85022033 17.97940501 +H 5.83376595 3.71836476 18.1232952 +C 1.37145945 3.03982698 18.02425281 +C 1.43535241 1.73294485 17.64721886 +C 1.49169406 0.52421709 17.22709858 +H 2.265718 3.5821709 18.30930959 +H 0.41978258 3.4996584 18.26699394 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 40, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01770564 1.60837138 12.82757817 +Ag 2.91793013 1.61084619 12.84587765 +Ag 5.80722075 1.61955508 12.83164868 +Ag 1.46245039 4.11323145 12.83921043 +Ag 4.35895616 4.11945608 12.83051136 +Ag 7.24901782 4.10636937 12.91214681 +Ag 2.92258705 6.6175664 12.83773065 +Ag 5.80125152 6.61864068 12.86511201 +Ag 8.70271149 6.62673433 12.83469301 +Ag 0.17285589 0.00181701 15.41147305 +Ag 3.06525541 0.00542424 15.37536992 +Ag 5.93393315 -0.00927964 15.28676796 +Ag 1.6278754 2.5218622 15.30816289 +Ag 4.49943269 2.48278871 15.37652749 +Ag 7.42240445 2.50210381 15.37154494 +Ag 3.04415912 5.02667239 15.38671089 +Ag 5.95888944 5.04785641 15.37735082 +Ag 8.85573184 5.02710985 15.36807346 +N 5.9257071 3.31116859 18.04127158 +C 5.20179417 3.73608086 17.0573624 +H 6.05171797 3.86128355 18.892757 +H 6.59538786 2.48668087 17.92538154 +C 7.94041856 1.20873195 17.13259894 +H 7.33754916 0.46179002 17.65968176 +H 8.82114888 1.46859935 17.7255639 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 41, +label = "CO[Pt] + vacantX <=> C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06858e-08,'m^2/(molecule*s)'), n=0.754048, Ea=(238.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11922, dn = +|- 0.0145114, dEa = +|- 0.0913926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00394219 1.68480797 12.82544835 +Ag 2.9248631 1.68742186 12.83125474 +Ag 5.791081 1.67647424 12.84100689 +Ag 1.45867444 4.17768883 12.81432809 +Ag 4.35013618 4.16856087 12.83455126 +Ag 7.24442094 4.17509663 12.82840889 +Ag 2.90854503 6.68838294 12.81186735 +Ag 5.79868834 6.67755216 12.81595022 +Ag 8.68849297 6.68778979 12.81527709 +Ag 0.01078249 0.00110356 15.26496509 +Ag 2.90758181 0.00677831 15.25721111 +Ag 5.80198595 -0.00653264 15.26332507 +Ag 1.46417385 2.51035167 15.25827208 +Ag 4.2817621 2.47076715 15.56143832 +Ag 7.33228235 2.46597358 15.37448235 +Ag 2.89575347 5.02537089 15.26233071 +Ag 5.80633689 5.08580733 15.28093644 +Ag 8.70425851 5.02150114 15.27208562 +O 5.89797318 3.43125962 16.73982854 +C 4.22982006 2.45341675 18.03144796 +H 4.99809262 2.93774606 18.60849613 +H 3.2596948 2.93534304 18.03068594 +H 4.22725058 1.37057632 18.05348686 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 42, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.06557393 1.72062354 12.8629283 +Ag 2.93454381 1.73769409 12.9019954 +Ag 5.83137745 1.71664657 12.82330101 +Ag 1.51661111 4.19635812 12.8927848 +Ag 4.39646966 4.22880736 12.79106322 +Ag 7.28280462 4.23500779 12.83740221 +Ag 2.94081131 6.72476732 12.86047745 +Ag 5.83754651 6.72949753 12.86357506 +Ag 8.73452082 6.7360842 12.79725176 +Ag 0.07864805 0.06970016 15.33714202 +Ag 3.01959205 0.08072769 15.30554342 +Ag 5.87969512 0.06191932 15.34296648 +Ag 1.4576747 2.53553203 15.71946752 +Ag 4.44937201 2.54684688 15.33679101 +Ag 7.30890524 2.5706387 15.25188485 +Ag 2.98943754 5.0956446 15.36088202 +Ag 5.97321486 5.14032533 15.38191428 +Ag 8.80772518 5.09839036 15.2594942 +C 4.47385613 4.19325412 18.12046173 +C 2.81405587 3.22159224 18.60272629 +C 4.52553391 4.25707309 16.71941373 +H 5.18905125 3.54558283 18.63222966 +H 4.28895348 5.11850462 18.67051405 +H 3.20386206 2.37053373 18.08044723 +H 2.74051309 3.1480176 19.68351044 +H 2.26005608 4.00543545 18.12700895 +C -0.09534241 2.86456783 18.67095865 +C 0.99907701 2.21250278 17.86730868 +H -0.262563 3.90866165 18.39481462 +H -1.03666837 2.32962461 18.47551431 +H 0.07714145 2.80907372 19.7532603 +H 1.28411306 1.2369345 18.27246553 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 43, +label = "CC[Pt] + C=[Pt] <=> CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00661781 1.67219195 12.82297191 +Ag 2.88917017 1.68232605 12.81672495 +Ag 5.78795945 1.66580973 12.83861793 +Ag 1.43209346 4.18647542 12.79750359 +Ag 4.36191602 4.18691517 12.82720644 +Ag 7.21352358 4.19817553 12.82972592 +Ag 2.88069057 6.70135157 12.81031749 +Ag 5.76939824 6.68624926 12.88712144 +Ag 8.69245563 6.70000136 12.84227286 +Ag -0.06404461 0.02658134 15.28870584 +Ag 2.9019593 0.01823523 15.27198532 +Ag 5.78318312 0.0150488 15.62632855 +Ag 1.44438765 2.51768456 15.26953617 +Ag 4.33598086 2.4983274 15.27283108 +Ag 7.22026219 2.52960585 15.26905052 +Ag 2.87512868 5.00217127 15.16070771 +Ag 5.80432052 5.00778139 15.53813186 +Ag 8.6820491 5.02933307 15.27263867 +C 5.24314989 4.39191114 18.72415863 +C 5.51197329 5.49934069 17.73780753 +H 4.4407346 3.72397885 18.39996698 +H 5.00068016 4.76871817 19.72630641 +H 6.15171951 3.78484995 18.82998263 +H 6.25916374 6.20961297 18.11202132 +H 4.55793231 6.18219763 17.4466787 +C 3.41448215 7.06579431 17.36027158 +H 2.70978521 6.33282988 17.77099123 +H 3.5318718 7.8843778 18.07909432 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 44, +label = "CC(C)[Pt] + [Pt]C#N <=> CC(C)=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01105723 1.67819204 12.84183122 +Ag 2.90103038 1.66727821 12.81480202 +Ag 5.81052347 1.67974578 12.8396835 +Ag 1.45186146 4.1753746 12.81223338 +Ag 4.34595891 4.17606688 12.81473965 +Ag 7.24002499 4.15642222 12.83909336 +Ag 2.89978296 6.68275042 12.81453945 +Ag 5.79577805 6.68211994 12.81632239 +Ag 8.68518211 6.68385015 12.81411329 +Ag 0.00636139 -0.01787065 15.25858035 +Ag 2.90871389 -0.00688745 15.2741112 +Ag 5.79943267 -0.00932326 15.26191399 +Ag 1.46844563 2.51032133 15.25661843 +Ag 4.35820182 2.50732362 15.26676717 +Ag 7.24452035 2.50302 15.64116093 +Ag 2.9016106 5.00888608 15.27528978 +Ag 5.79631369 4.99833974 15.2670176 +Ag 8.69714245 5.00850475 15.26188671 +C 7.51271793 3.78512962 18.58454556 +C 6.27897695 1.60761982 18.57038175 +C 7.33171275 2.45363425 17.9160281 +H 6.60895739 4.40961224 18.52228481 +H 8.34669013 4.36466302 18.17860275 +H 7.68936668 3.63243825 19.66046424 +H 6.20767601 0.60119937 18.14843463 +H 6.49953203 1.51556806 19.64526005 +H 5.28028794 2.06619833 18.5139753 +H 8.67292831 1.7149294 17.92343441 +N 2.01229408 0.42828466 18.28371462 +C 1.06006931 1.09199569 18.14053195 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 45, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.02483228 1.67618101 12.86542625 +Ag 2.90737732 1.69902613 12.87670918 +Ag 5.79355924 1.66899654 12.8032296 +Ag 1.44172221 4.17424507 12.8781337 +Ag 4.35277659 4.18273039 12.86408357 +Ag 7.23381995 4.17585168 12.82629392 +Ag 2.89768559 6.68957461 12.82904701 +Ag 5.79117809 6.67745531 12.82448819 +Ag 8.69036467 6.67761433 12.84160226 +Ag 0.00891065 -0.02247871 15.30577871 +Ag 2.8942887 0.01357102 15.25331483 +Ag 5.78979772 -0.01551962 15.31209137 +Ag 1.47270385 2.50677229 15.44842304 +Ag 4.39008076 2.52969095 15.32758097 +Ag 7.27879328 2.44502421 15.24324885 +Ag 2.89583948 5.03177346 15.29017755 +Ag 5.80808097 5.06876461 15.43217403 +Ag 8.6451239 5.03470869 15.33551365 +C 6.49527649 3.30716823 17.69605083 +C 5.37362407 2.58456227 17.2662261 +C 7.3927098 4.09325236 16.94553568 +H 6.76614929 3.17357852 18.75763857 +H 4.9592662 1.91288673 18.02490503 +N 0.95099922 3.57163629 18.31131034 +C 1.77120117 2.86438099 17.62402897 +H 1.08348025 3.71773675 19.31300509 +H -0.03395866 3.99564375 17.72949164 +H 2.62969453 2.45746141 18.16784679 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 46, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01423746 1.61908602 12.83118726 +Ag 2.90700428 1.62869466 12.82084908 +Ag 5.81658691 1.61847626 12.8334615 +Ag 1.45204301 4.13102021 12.82625012 +Ag 4.37354165 4.12778988 12.83864558 +Ag 7.23672376 4.12827427 12.94732651 +Ag 2.92053114 6.62557769 12.82861351 +Ag 5.79998867 6.62299468 12.85442177 +Ag 8.70093088 6.62547918 12.82627361 +Ag 0.02572045 -0.07237232 15.28695661 +Ag 2.9545785 -0.10585022 15.27571685 +Ag 5.80887108 -0.10667258 15.30635782 +Ag 1.50125524 2.42031449 15.28713054 +Ag 4.38662088 2.39644072 15.27816303 +Ag 7.28549896 2.38780523 15.39867633 +Ag 2.92829921 4.90208257 15.27313496 +Ag 5.84197612 4.88273493 15.53358932 +Ag 8.74095266 4.90044069 15.39221126 +C 4.92063877 4.22533639 18.65908592 +C 5.63433974 5.23482047 17.79169975 +H 4.85318606 4.56471672 19.70196978 +H 3.9071763 4.01684134 18.30465426 +H 5.46682916 3.27495388 18.67564866 +H 6.60881943 5.51995511 18.19963761 +C -0.0366978 0.16861666 17.44495159 +H 0.66065285 0.81175026 17.99141228 +H -0.94682364 0.01115436 18.03436987 +H 0.6889104 -1.33800479 17.56154806 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 47, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01240605 1.67823421 12.85666848 +Ag 2.89439738 1.6835815 12.81376039 +Ag 5.79571228 1.69130136 12.8307008 +Ag 1.44481019 4.19200095 12.8079084 +Ag 4.34085344 4.19129129 12.81864812 +Ag 7.23645716 4.17858167 12.8301187 +Ag 2.90468113 6.70675708 12.83707315 +Ag 5.77864991 6.70191978 12.83248052 +Ag 8.68030836 6.69483459 12.80708971 +Ag 0.02381711 0.03622892 15.37812888 +Ag 2.92317188 0.03087119 15.26907261 +Ag 5.79140601 0.03231395 15.26127093 +Ag 1.47066856 2.56487453 15.26610412 +Ag 4.34649774 2.53853492 15.27384659 +Ag 7.21883057 2.56270829 15.51665854 +Ag 2.89938361 5.03369535 15.27960745 +Ag 5.79706138 5.04360591 15.26902656 +Ag 8.70230825 5.04991808 15.26815367 +O 7.86211863 3.62434423 18.50435294 +C 5.99295037 2.24475781 18.7180582 +C 7.28684512 2.50876671 18.00994948 +H 5.54198164 1.31780642 18.36170796 +H 5.28176265 3.06332907 18.56754635 +H 6.17707512 2.16818268 19.79828784 +H 8.03452919 1.47778822 17.76933483 +H 8.70643075 3.78674452 18.04266732 +N 0.05975957 0.30496657 17.6472935 +H -0.3916585 -0.4647085 18.1437228 +H 1.00062363 0.37975287 18.03666784 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 48, +label = "C=CC[Pt] + ON=[Pt] <=> C=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00119293 1.51002672 12.8964134 +Ag 2.90887459 1.50697487 12.83873623 +Ag 5.80385282 1.51611767 12.84481034 +Ag 1.45500529 4.02341983 12.83893944 +Ag 4.35465026 4.01391118 12.8565129 +Ag 7.24074238 4.00430285 12.85772096 +Ag 2.91443963 6.52399911 12.84618278 +Ag 5.79417991 6.52787094 12.86662238 +Ag 8.68366898 6.52141933 12.83138168 +Ag 0.0310825 -0.18026372 15.4038479 +Ag 2.92916007 -0.18259875 15.39287401 +Ag 5.79946505 -0.1938613 15.27695841 +Ag 1.50873315 2.34248098 15.33502614 +Ag 4.34135374 2.32853608 15.38550448 +Ag 7.23879226 2.34134116 15.4159078 +Ag 2.9131162 4.83469873 15.39418489 +Ag 5.8152889 4.84308719 15.39729934 +Ag 8.70824361 4.84566038 15.38030318 +C 6.08318109 2.37502856 18.53496564 +C 7.22888004 2.38762859 17.65937609 +C 5.16374614 1.383632 18.66164082 +H 5.97604569 3.24016024 19.19453388 +H 8.03929688 3.02263106 18.02983382 +H 7.78165495 1.10166978 17.813477 +H 4.35733807 1.45721743 19.38223394 +H 5.25442097 0.44999991 18.11594801 +O 0.87450601 0.29354926 18.54425375 +N -0.19419468 0.1835656 17.68770435 +H 1.68901207 0.40259125 18.00850416 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 49, +label = "CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12055065 1.75331047 12.86759621 +Ag 3.00915797 1.74027154 12.81961351 +Ag 5.92415712 1.74198719 12.82852823 +Ag 1.57502722 4.25038018 12.84007696 +Ag 4.4744135 4.28073566 12.82079925 +Ag 7.35303746 4.2562803 12.85051125 +Ag 3.01951563 6.76568698 12.84755302 +Ag 5.92662943 6.74462473 12.96520047 +Ag 8.80704195 6.7760534 12.8514478 +Ag 0.13079619 0.10556317 15.38112591 +Ag 3.01813085 0.12492638 15.53184125 +Ag 5.95032679 0.07556042 15.38508781 +Ag 1.56571962 2.61813551 15.37229643 +Ag 4.42992059 2.6370368 15.13449229 +Ag 7.34729004 2.6057285 15.40081128 +Ag 3.01329992 5.12946703 15.36685162 +Ag 5.90062284 5.11877544 15.64810613 +Ag 8.81218827 5.11882092 15.26057529 +C 5.42339851 3.01224931 18.09570773 +C 6.42417785 3.66435544 17.25035318 +H 5.70413995 2.94154496 19.15408011 +H 4.40743962 3.40848652 18.01214945 +H 5.23449239 1.89617065 17.72962991 +H 7.36733993 3.85986697 17.76518955 +O 4.37628208 -0.34439176 18.23186934 +C 4.59495092 0.4047673 17.15433526 +H 5.09032332 -0.24568836 18.89409321 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 50, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01207125 1.67469904 12.80495096 +Ag 2.93543052 1.69013064 12.81707782 +Ag 5.78202944 1.66397043 12.8021423 +Ag 1.47245142 4.17116519 12.72446278 +Ag 4.37471637 4.15816878 12.89308334 +Ag 7.23987762 4.16592327 12.78507959 +Ag 2.90961112 6.69182502 12.80920904 +Ag 5.80058357 6.67229384 12.80468137 +Ag 8.70076365 6.69038106 12.76220403 +Ag 0.02925895 -0.00824914 15.23815464 +Ag 2.9312635 0.04455767 15.19991269 +Ag 5.811245 -0.00834912 15.26000953 +Ag 1.51234467 2.49681586 15.20270759 +Ag 4.37945186 2.53027227 15.6286512 +Ag 7.24994562 2.44576545 15.16575756 +Ag 2.93290668 5.007269 15.2106802 +Ag 5.86373884 5.07671413 15.31802453 +Ag 8.75600016 4.99499433 15.03752492 +C 6.84762318 3.31613596 17.7082981 +C 5.96944772 2.37761377 17.20633561 +C 7.23874739 4.55926549 17.0871944 +H 7.32247512 3.11644221 18.67320799 +H 5.83599584 1.49698536 17.83584486 +N 8.81357417 4.93720232 17.24919809 +H 9.31989644 4.12908128 17.66129758 +H 7.7901373 5.433922 17.78711431 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 51, +label = "[Pt]C=CC#[Pt] + C=CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01283229 1.67179994 12.8212611 +Ag 2.91368953 1.68674836 12.87005947 +Ag 5.78470984 1.67159946 12.81605921 +Ag 1.44230147 4.21345571 12.99630637 +Ag 4.32322569 4.16638822 12.87880764 +Ag 7.24512837 4.16981216 12.83088694 +Ag 2.90282963 6.67361592 12.80463541 +Ag 5.79147661 6.66694212 12.77856274 +Ag 8.67838636 6.66545954 12.85748171 +Ag 0.0571607 0.02011208 15.2523205 +Ag 2.90730321 -0.0062737 15.25420147 +Ag 5.80308228 -0.08631394 15.23792386 +Ag 1.52253703 2.52305225 15.33945053 +Ag 4.39292197 2.42691166 15.54428915 +Ag 7.30232473 2.40449167 15.21914707 +Ag 2.87643925 4.98314065 15.74509718 +Ag 5.82217115 4.95028439 15.22430568 +Ag 8.69275501 4.98855896 15.75467505 +C 6.68940439 3.19181437 17.72626176 +C 5.91952669 2.16097359 17.18003181 +C 7.01846836 4.42515393 17.12460643 +H 7.07103204 3.05596896 18.7479986 +H 5.86001986 1.26829486 17.80689667 +C 5.14489005 6.03159303 17.99833399 +C 4.76313649 6.3828194 19.24981993 +C 4.58725001 5.98044761 16.74300013 +H 6.27291675 5.5515362 17.90872996 +H 3.75943366 6.74288747 19.44895053 +H 5.45029794 6.31621065 20.08323955 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 52, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01680797 1.66649072 12.82234276 +Ag 2.90740453 1.66089846 12.94674505 +Ag 5.78257136 1.64484252 12.7501046 +Ag 1.41400115 4.15582051 12.81767666 +Ag 4.3456782 4.15552143 12.77225107 +Ag 7.22876113 4.15818205 12.80481106 +Ag 2.89336415 6.67763666 12.77515925 +Ag 5.78215516 6.66576714 12.78658529 +Ag 8.67904598 6.66328641 12.81518616 +Ag -0.01613378 -0.01418874 15.25685373 +Ag 2.87110177 -0.01364354 15.27168917 +Ag 5.79523697 -0.04082266 15.24461582 +Ag 1.38909587 2.43226793 15.38233611 +Ag 4.3962575 2.45283859 15.3265255 +Ag 7.25077994 2.45128516 15.17427893 +Ag 2.89754409 5.00983825 15.13816868 +Ag 5.7472348 5.05439955 15.23419343 +Ag 8.66402254 5.02618514 15.28455486 +C 6.59967002 4.15807323 17.59694382 +C 7.32442469 5.26178548 17.07251367 +C 5.93260039 3.21093447 16.81268455 +H 6.45848199 4.11787501 18.6894596 +H 7.42347864 6.10967362 17.75648896 +N 3.11155998 3.23215389 18.03754022 +N 2.51626373 3.58409154 16.97701954 +H 2.59767004 2.74916255 18.79422939 +H 4.15535791 3.21830857 18.07556316 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 53, +label = "C=CC[Pt] + NN[Pt] <=> C=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00516022 1.55552669 12.90955056 +Ag 2.88440578 1.53526505 12.8360056 +Ag 5.78975 1.5363356 12.85128492 +Ag 1.44894719 4.03520265 12.85226921 +Ag 4.33957073 4.05552658 12.84036669 +Ag 7.22945868 4.03450454 12.83892214 +Ag 2.88035282 6.55429389 12.84033212 +Ag 5.79024689 6.54635468 12.83017896 +Ag 8.68543066 6.56431418 12.86458896 +Ag 0.00505136 -0.19139823 15.27136832 +Ag 2.87541432 -0.16688392 15.376539 +Ag 5.77811747 -0.17674651 15.41909277 +Ag 1.45928129 2.34010869 15.4163894 +Ag 4.30594874 2.35251183 15.2812599 +Ag 7.208268 2.36119397 15.38346465 +Ag 2.89136837 4.84724343 15.37921649 +Ag 5.77186511 4.85708226 15.38368468 +Ag 8.66692795 4.85661189 15.28360811 +C 8.50305897 2.95474706 18.13849269 +C 7.20016516 2.68919051 17.63065282 +C 9.57551409 2.08142582 18.13509668 +H 8.69181273 3.94293547 18.57114601 +H 6.44654484 3.40535255 17.97757549 +H 6.64032941 1.40680119 17.73715818 +H 10.517744 2.36142976 18.59175135 +H 9.43953745 1.03102694 17.90047798 +N 5.05631549 -0.02096116 18.67586892 +N 6.14576141 0.24555446 17.79935392 +H 4.27583713 0.56899024 18.39857004 +H 5.29565751 0.1827275 19.64629221 +H 6.91470802 -0.35710257 18.11190982 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 54, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00449353 1.53987125 12.82860443 +Ag 2.90694396 1.53893235 12.83446833 +Ag 5.78984894 1.54449179 12.83607757 +Ag 1.45838077 4.05920968 12.82242713 +Ag 4.34640118 4.05686379 12.84743841 +Ag 7.23502824 4.06102995 12.83750221 +Ag 2.91230581 6.57045083 12.92217362 +Ag 5.79515173 6.55367074 12.9222499 +Ag 8.67959466 6.56854516 12.85088768 +Ag -0.02360496 -0.1388821 15.41311633 +Ag 2.95494818 -0.12793724 15.39736295 +Ag 5.79853909 -0.15503415 15.38776019 +Ag 1.45862235 2.37784342 15.26311343 +Ag 4.36315487 2.35538878 15.37161712 +Ag 7.25033847 2.34334514 15.28452413 +Ag 2.89917475 4.85091233 15.37494761 +Ag 5.79558868 4.79285117 15.38026992 +Ag 8.70824353 4.86301394 15.28492221 +O 6.88043234 4.50458972 18.3679097 +C 5.79660074 5.00292398 17.69147519 +H 4.847202 4.72475584 18.16531457 +H 5.87640397 6.1814272 17.42584664 +H 6.60696574 3.91942399 19.09125155 +N 5.81000544 7.58290279 17.08342483 +C 5.81412323 8.46020662 18.24875375 +H 6.53823852 8.09355035 18.9926406 +H 6.10790321 9.49343813 18.01702428 +H 4.82653907 8.50723772 18.73060367 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 55, +label = "CCC[Pt] + O=C=C=[Pt] <=> CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02033897 1.67377789 12.86790382 +Ag 2.89656741 1.67653323 12.8500455 +Ag 5.7865016 1.67222931 12.81268885 +Ag 1.44239939 4.17369836 12.81595851 +Ag 4.34626045 4.163552 12.88063441 +Ag 7.2153277 4.174261 12.90332837 +Ag 2.89334625 6.68563987 12.81378609 +Ag 5.77978221 6.66556135 12.84683951 +Ag 8.67605389 6.68211918 12.81446444 +Ag -0.0141397 0.00176452 15.32538316 +Ag 2.87431871 -0.01369561 15.25814638 +Ag 5.77959023 -0.0374035 15.26047075 +Ag 1.43241439 2.50655804 15.31339536 +Ag 4.29588115 2.43189016 15.3316635 +Ag 7.24557424 2.48742025 15.37000877 +Ag 2.8702499 5.00775984 15.27208038 +Ag 5.75226688 5.08935075 15.46785998 +Ag 8.6802832 5.00800597 15.31106766 +C 5.50132984 5.58826922 18.80752838 +C 6.97631124 5.97178293 18.92040121 +C 5.09535133 4.79150532 17.60926821 +H 5.20425256 4.99850072 19.69234133 +H 4.86213298 6.48423892 18.87429448 +H 7.61511717 5.08608543 18.86678913 +H 7.1789743 6.47792626 19.86640186 +H 7.27134115 6.64615647 18.11213561 +H 4.03380954 4.51680103 17.70250784 +H 5.63214834 3.38981189 17.42278419 +O 5.88977195 0.48932661 18.92004997 +C 5.82248636 1.29654699 18.05389694 +C 5.7655872 2.20259814 17.10303562 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 56, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00219893 1.64138838 12.90861501 +Ag 2.905674 1.62348848 12.85463266 +Ag 5.81240667 1.64557808 12.87220509 +Ag 1.44625334 4.14883451 12.83680171 +Ag 4.34702928 4.1421162 12.78180856 +Ag 7.26054396 4.13701838 12.79118655 +Ag 2.92287654 6.65729893 12.85231465 +Ag 5.79690495 6.65614274 12.82331761 +Ag 8.68054231 6.65105911 12.88441367 +Ag 0.04097618 -0.09863083 15.40020927 +Ag 2.93615522 -0.0627496 15.39346483 +Ag 5.83178066 -0.08428496 15.31190944 +Ag 1.48791285 2.43334806 15.33297055 +Ag 4.36259708 2.41267379 15.31162606 +Ag 7.25183832 2.34151627 15.55069383 +Ag 2.91992108 4.92713946 15.26539632 +Ag 5.75137518 4.89383796 15.15057728 +Ag 8.78338528 4.95065278 15.34358839 +N 7.2106798 4.25920872 16.7099122 +C 6.94324214 4.76036174 17.98162362 +H 6.08666678 4.29441244 18.49228684 +H 7.81456838 4.79943849 18.65414726 +H 6.61579683 5.89233962 17.85148431 +C 4.55136167 8.40688747 19.13040029 +C 5.30117042 7.92601719 18.13354069 +C 6.03415421 7.38676586 17.22697946 +H 4.93076927 9.16362733 19.80758036 +H 3.5331044 8.06508694 19.28114357 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 57, +label = "CN[Pt] + C[Pt] <=> CN=[Pt] + C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.03936568 1.70497892 12.90310945 +Ag 2.93191045 1.69477139 12.83420091 +Ag 5.84646541 1.69984655 12.83770952 +Ag 1.48903267 4.1974862 12.82976422 +Ag 4.3927737 4.21490824 12.83915913 +Ag 7.27517082 4.20198509 12.85573122 +Ag 2.94071113 6.711895 12.83946788 +Ag 5.83650686 6.70470256 12.90534528 +Ag 8.71894302 6.71244767 12.83056698 +Ag 0.15057378 0.09000299 15.38771215 +Ag 3.04900705 0.09773797 15.38070925 +Ag 5.93930988 0.08782298 15.36000753 +Ag 1.60759099 2.59963937 15.38108262 +Ag 4.46414854 2.57902513 15.26517183 +Ag 7.39281254 2.57651317 15.41132091 +Ag 3.047237 5.10633934 15.37208192 +Ag 5.92451625 5.11911112 15.40786141 +Ag 8.87151143 5.12351035 15.26440347 +N 6.78166902 3.92769522 17.14540422 +C 5.95586901 3.45078695 18.26675861 +H 5.60901028 4.28589859 18.89108341 +H 5.06793458 2.92080347 17.91214469 +H 6.51651972 2.75443764 18.90521942 +H 7.7152266 4.47320409 17.62536381 +C 8.70345114 5.03686455 18.54863639 +H 9.51638136 5.54901102 18.04292141 +H 9.01969245 4.13881825 19.07471804 +H 8.07533816 5.70259983 19.13649383 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 58, +label = "CC=C[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.02154606 1.66042094 12.81290662 +Ag 2.9041454 1.65158954 12.86082697 +Ag 5.79733173 1.66147049 12.82818317 +Ag 1.46694552 4.16603345 12.79789065 +Ag 4.37190556 4.18234222 12.85424063 +Ag 7.2370564 4.1788275 12.85411072 +Ag 2.90759707 6.68094569 12.82765147 +Ag 5.81543253 6.66642003 12.90313557 +Ag 8.69077306 6.69220737 12.86948491 +Ag 0.04370647 -0.02520618 15.31739676 +Ag 2.9523059 -0.00150867 15.41675302 +Ag 5.86921886 -0.01579478 15.34950865 +Ag 1.48330964 2.49285293 15.33044279 +Ag 4.38163084 2.49045979 15.26110297 +Ag 7.29454361 2.46440374 15.26132568 +Ag 2.93787794 4.99300439 15.26313027 +Ag 5.83153708 4.94208429 15.52459079 +Ag 8.74920676 4.97740097 15.22526085 +C 4.25313189 5.07336417 18.98987391 +C 5.56184147 4.37322406 18.79336786 +C 6.55428205 4.74624814 17.96556676 +H 4.22168038 6.02173695 18.45086076 +H 3.42037297 4.45132057 18.63533578 +H 4.06935428 5.26277149 20.05275395 +H 5.69291357 3.46197496 19.38653693 +H 7.4884723 4.18240149 17.97864818 +C 4.15760511 0.14605478 18.3491821 +C 2.93302827 -0.18492656 17.6727702 +C 5.30920157 -0.5880901 18.34507142 +H 4.17602147 1.07130507 18.9318086 +H 2.07026871 0.35240535 18.08330973 +H 2.5368612 -1.46984432 17.65950344 +H 6.18566356 -0.26595603 18.89337049 +H 5.3533592 -1.57185501 17.89128378 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 59, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00707915 1.59150613 12.82792787 +Ag 2.90033105 1.58793454 12.84004667 +Ag 5.78220005 1.57798018 12.83092698 +Ag 1.44728105 4.07784972 12.84379835 +Ag 4.35239588 4.09625467 12.94228928 +Ag 7.23576839 4.09857497 12.92455858 +Ag 2.88925123 6.59001368 12.83812252 +Ag 5.78875288 6.57371911 12.8380985 +Ag 8.68507361 6.57596131 12.83455436 +Ag -0.00731551 -0.16623409 15.2887105 +Ag 2.88639397 -0.15955719 15.27123904 +Ag 5.79220692 -0.17147065 15.38946263 +Ag 1.44988976 2.31181113 15.37823796 +Ag 4.33570738 2.31841461 15.38211276 +Ag 7.2314026 2.30352615 15.28015244 +Ag 2.87292322 4.83953177 15.3883824 +Ag 5.75949512 4.83070381 15.50004933 +Ag 8.704059 4.84761681 15.38442963 +N 6.2405173 4.74590768 17.78730041 +C 5.46734521 5.59158492 18.71058117 +H 5.60630361 6.64007739 18.43404871 +H 4.3949124 5.37046523 18.6502575 +H 5.77976221 5.45976035 19.75263376 +H 6.20227518 3.77830618 18.11844823 +C 8.84284647 5.28775587 17.53665611 +H 9.06179387 6.30681805 17.87826316 +H 9.51795447 4.59474172 18.05147159 +H 7.50353542 5.01854449 17.69255986 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 60, +label = "CN=[Pt] + C[Pt] <=> C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00012014 1.66150699 12.94990886 +Ag 2.90061763 1.64353857 12.80794676 +Ag 5.81295437 1.65717566 12.83780632 +Ag 1.46978048 4.1423637 12.82458939 +Ag 4.37557259 4.15330555 12.82596622 +Ag 7.25452548 4.15394316 12.84707286 +Ag 2.9218762 6.66220886 12.82217171 +Ag 5.7966517 6.64605276 12.85030684 +Ag 8.69875594 6.67334685 12.82137292 +Ag 0.06427511 -0.05120362 15.37846222 +Ag 2.95245171 -0.04648365 15.27885535 +Ag 5.86201178 -0.04669268 15.27900715 +Ag 1.51805637 2.4576812 15.39795657 +Ag 4.32795826 2.43944683 15.22988969 +Ag 7.31936012 2.44497852 15.51994288 +Ag 2.94889556 4.99119258 15.26812651 +Ag 5.87067994 5.00604554 15.40678739 +Ag 8.76488173 4.9796492 15.26010189 +N 6.42987527 3.68017114 17.1786039 +C 7.14181609 4.0511007 18.39686249 +H 8.08886169 4.55766292 18.17586126 +H 6.54412213 4.73769816 19.01160757 +H 7.38322935 3.16708117 19.00389205 +C 4.02910024 2.68865174 17.40603309 +H 3.91810945 1.77209294 17.99365058 +H 3.37726006 3.46797796 17.81382883 +H 5.25965324 3.14400592 17.36632564 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 61, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00990631 1.67466971 12.83942668 +Ag 2.88973378 1.67522041 12.8378288 +Ag 5.79153023 1.65464864 12.81779868 +Ag 1.44834377 4.14751121 12.82930288 +Ag 4.36157579 4.17852416 12.83731614 +Ag 7.22234736 4.17566762 12.83500713 +Ag 2.91068671 6.67186464 12.82372345 +Ag 5.79135076 6.66913 12.83514097 +Ag 8.67249888 6.67196943 12.82530007 +Ag -0.06125909 -0.04378316 15.26119553 +Ag 2.96244597 -0.03738977 15.25842346 +Ag 5.7939904 -0.04174186 15.26588556 +Ag 1.45142751 2.47151702 15.64437919 +Ag 4.35439972 2.47999086 15.26467323 +Ag 7.23013216 2.48233099 15.27145797 +Ag 2.87625762 4.9473369 15.27071258 +Ag 5.79562959 4.9567001 15.53062077 +Ag 8.7043873 4.9467315 15.27743435 +C 4.91319049 4.90669567 18.67900417 +C 5.92816611 5.44946464 17.72143056 +H 3.8804479 5.07319197 18.36223438 +H 5.05224675 5.38223887 19.66300972 +H 5.04807818 3.83027467 18.85579804 +H 6.94403257 5.2765073 18.09926873 +H 5.80730637 6.79172017 17.30498418 +O 1.44724072 0.37331019 16.88798308 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 62, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00317479 1.67635777 12.82624511 +Ag 2.89499156 1.67335093 12.8226825 +Ag 5.79120118 1.67419955 12.82864547 +Ag 1.44612602 4.1733002 12.82978037 +Ag 4.36194692 4.1847903 12.87546097 +Ag 7.22610927 4.18517647 12.88642016 +Ag 2.89720201 6.68076816 12.81454324 +Ag 5.78941206 6.6675784 12.86537926 +Ag 8.68237607 6.67818214 12.82225183 +Ag -0.01276772 0.01617816 15.25786263 +Ag 2.90260803 0.0087513 15.27424884 +Ag 5.78580734 0.00025577 15.28025929 +Ag 1.44831034 2.50203514 15.33925008 +Ag 4.33618381 2.49301587 15.31082529 +Ag 7.23745449 2.5033405 15.32665308 +Ag 2.88019554 5.00790321 15.27460854 +Ag 5.79255027 5.00647237 15.53198829 +Ag 8.68834521 5.01003367 15.33684564 +C 5.58827775 4.02742698 18.65780399 +C 5.85514687 5.20534656 17.75054419 +H 4.65816367 3.50943176 18.41463457 +H 5.55703071 4.33046098 19.71193166 +H 6.40294007 3.29857162 18.57267856 +H 6.73900699 5.76001163 18.0938494 +H 4.89799473 6.11137882 17.93267301 +C 6.11456243 -1.38366433 19.11539423 +C 7.33233551 -0.91304367 18.90385934 +C 8.53353592 -0.5571184 18.63241712 +H 5.32446993 -1.2434395 18.38566318 +H 5.86402569 -1.90362331 20.03316771 +H 9.08874712 0.34370506 18.84382074 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 63, +label = "C=C(C)[Pt] + N[Pt] <=> CC(=C)N + vacantX + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00665845 1.67097968 12.80782381 +Ag 2.89716707 1.65730115 12.87438093 +Ag 5.78698352 1.67021315 12.82304307 +Ag 1.45802905 4.17050623 12.79791126 +Ag 4.36326135 4.18538287 12.88304155 +Ag 7.22069084 4.18789862 12.86979618 +Ag 2.89522658 6.67870664 12.80369404 +Ag 5.79767348 6.66328609 12.88388467 +Ag 8.67861754 6.68867438 12.84007203 +Ag -0.02639991 -0.00023254 15.23879875 +Ag 2.90255883 0.01321212 15.34451531 +Ag 5.79384253 -0.00549729 15.32193172 +Ag 1.44287364 2.50559646 15.32307936 +Ag 4.34927151 2.51230656 15.3254402 +Ag 7.23977027 2.50018705 15.26121428 +Ag 2.90352718 5.01483708 15.28008604 +Ag 5.7672922 4.93538406 15.86845266 +Ag 8.71716725 4.98912922 15.23144337 +C 4.52010425 4.9092243 18.81891695 +C 6.8249896 3.90096259 18.67343288 +C 5.83500299 4.63309456 18.15833412 +H 4.59684593 4.74873714 19.90231463 +H 3.74673281 4.24659874 18.41856426 +H 4.17308449 5.92960322 18.64876704 +H 6.67494701 3.37897629 19.62076679 +H 7.78395174 3.75636329 18.19175082 +N 6.75341897 6.60663694 17.39289008 +H 6.14269695 7.1900043 17.96583403 +H 7.59123205 6.43741237 17.94759432 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 64, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01367249 1.68389196 12.83704504 +Ag 2.9311983 1.70525421 12.83373752 +Ag 5.79158351 1.68681101 12.8217804 +Ag 1.44968475 4.19711496 12.81287217 +Ag 4.36689154 4.19409181 12.82352263 +Ag 7.23721132 4.18432212 12.80737273 +Ag 2.91676204 6.71519173 12.81756213 +Ag 5.79654724 6.69707174 12.8327601 +Ag 8.69861706 6.69149267 12.81966249 +Ag 0.05202961 0.10232616 15.38009504 +Ag 2.92629538 0.06006497 15.24726332 +Ag 5.79768034 -3.839e-05 15.27925998 +Ag 1.47853765 2.51131436 15.29386148 +Ag 4.38407394 2.50378223 15.41724598 +Ag 7.25164325 2.46989797 15.2541106 +Ag 2.82677649 4.97523082 15.1551777 +Ag 5.83419764 5.09876451 15.36899823 +Ag 8.68782879 4.99974864 15.2675441 +C 6.79349021 3.78738723 17.7327808 +C 7.63342859 4.77361788 17.17579236 +C 5.69094002 3.37559585 16.97319945 +H 6.84887982 3.53292764 18.80368105 +H 8.021932 5.50836813 17.89232673 +O 4.10757516 5.22498201 17.9828033 +N 4.00403428 5.82982505 16.81841927 +H 4.56468715 4.26110497 17.79040421 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 65, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00786266 1.68021187 12.92889178 +Ag 2.86918891 1.66484869 12.82974599 +Ag 5.78372509 1.65249361 12.8387153 +Ag 1.43327698 4.15068378 12.83388358 +Ag 4.32714948 4.1654636 12.81405725 +Ag 7.22440872 4.15662431 12.82529784 +Ag 2.87221246 6.67751462 12.82554609 +Ag 5.77686723 6.66718213 12.81005954 +Ag 8.68439115 6.68473085 12.83665258 +Ag -0.01888702 -0.05914769 15.25529062 +Ag 2.84391556 -0.03685409 15.26725278 +Ag 5.73924456 -0.07990508 15.39959816 +Ag 1.43125333 2.47401563 15.53784667 +Ag 4.28438048 2.47077189 15.26005406 +Ag 7.16484922 2.48400876 15.34905809 +Ag 2.86821779 4.96231665 15.27034297 +Ag 5.74279475 4.98014616 15.28754176 +Ag 8.64181384 4.9711924 15.25925932 +C 8.37061432 3.19256994 18.01987729 +C 7.07861838 2.78530149 17.63298085 +C 9.53093479 2.40374348 17.9858839 +H 8.51139632 4.21513875 18.38787687 +H 6.29220427 3.48391305 17.9345876 +H 6.62864385 1.47245841 17.66675832 +H 10.44543685 2.7826813 18.42645704 +H 9.44100806 1.32306271 17.93533328 +N 6.11038666 0.26755638 17.65320747 +H 5.25149602 0.19643862 18.20276915 +H 6.75861731 -0.40783192 18.06458524 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 66, +label = "CC(O)[Pt] + N[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01498386 1.67764958 12.84719264 +Ag 2.88841721 1.6408879 12.83016517 +Ag 5.81035217 1.67784189 12.81603729 +Ag 1.45260662 4.17521469 12.82234284 +Ag 4.34555427 4.18691337 12.7852993 +Ag 7.23883079 4.15467172 12.84686299 +Ag 2.90896451 6.67338197 12.77967903 +Ag 5.81070308 6.69146546 12.84318336 +Ag 8.65622341 6.68511847 12.83280093 +Ag 0.01530975 -0.01056277 15.26737644 +Ag 2.90911227 0.00057262 15.65369044 +Ag 5.81123175 -0.01704649 15.1434379 +Ag 1.45458988 2.50190834 15.26579132 +Ag 4.34895978 2.52040339 15.1476077 +Ag 7.2504146 2.50549312 15.63752882 +Ag 2.90712745 5.0130015 15.27232109 +Ag 5.80340759 5.01076191 15.27470398 +Ag 8.69111684 5.0002614 15.27347018 +O 8.07099245 1.86126891 18.64132086 +C 5.30218291 1.31308454 18.0967214 +C 7.03046878 2.37870203 17.93617469 +H 4.82810696 2.12898285 17.57123644 +H 5.32381839 1.32152117 19.18102439 +H 5.74530829 0.48314976 17.57016051 +H 6.80875957 3.34882096 18.41051435 +H 8.34128308 1.01642363 18.23779928 +N 3.54490671 0.34374358 17.91675544 +H 2.86710409 0.8876537 18.46050533 +H 3.65757119 -0.53418609 18.43376397 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 67, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00718264 1.66482752 12.83535777 +Ag 2.91131502 1.69947281 12.86460346 +Ag 5.78241622 1.68143432 12.85745404 +Ag 1.43607424 4.18812658 12.82233003 +Ag 4.33600482 4.17486503 12.85668157 +Ag 7.21592658 4.19943931 12.86042051 +Ag 2.89962749 6.69107959 12.81071457 +Ag 5.78352173 6.68643804 12.83720342 +Ag 8.68072001 6.65959967 12.87341975 +Ag 0.0164807 0.13011883 15.3438911 +Ag 2.9082362 0.06634942 15.26091769 +Ag 5.76039114 0.01679103 15.28416857 +Ag 1.44926808 2.52329476 15.27776674 +Ag 4.33570813 2.50984486 15.55273969 +Ag 7.24141468 2.4976376 15.24958931 +Ag 2.73919208 5.00103271 15.2210945 +Ag 5.721634 5.09916074 15.3357586 +Ag 8.5917188 5.04703142 15.4403948 +C 6.87707618 3.44258415 17.70887623 +C 8.14035943 3.84486936 17.23197887 +C 5.66859684 3.51062875 17.00906966 +H 6.81873572 3.02655002 18.72387457 +H 8.96792735 3.57544818 17.8930794 +N 4.03507864 5.96861025 16.68708123 +C 4.13104198 5.53889632 18.00980745 +H 4.86166645 6.08014423 18.62825868 +H 3.16641076 5.45746215 18.53292573 +H 4.56030473 4.4377286 17.9611845 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 68, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00737838 1.65023582 12.93951852 +Ag 2.92339478 1.64196689 12.94120282 +Ag 5.79702849 1.6594692 12.87052475 +Ag 1.45542354 4.1618075 12.82141586 +Ag 4.32593896 4.14693252 12.76735177 +Ag 7.26558376 4.14833042 12.76505126 +Ag 2.92065358 6.67861318 12.88819517 +Ag 5.79215108 6.69433491 12.79442149 +Ag 8.67152672 6.67531747 12.8859378 +Ag -0.01876998 -0.06420656 15.53737118 +Ag 2.94898517 -0.06567155 15.51848643 +Ag 5.80845636 -0.07004072 15.32400315 +Ag 1.46810472 2.44876257 15.33749152 +Ag 4.32770338 2.44762393 15.54403015 +Ag 7.29096968 2.44253154 15.53349113 +Ag 2.90385429 4.93674261 15.32532433 +Ag 5.80416932 4.979241 15.0248133 +Ag 8.71472821 4.93658073 15.32499818 +C 5.81463099 4.24557681 17.95537761 +C 5.82138806 3.54387754 16.68303701 +H 4.91527077 4.05982007 18.55614624 +H 6.70760461 4.06068121 18.56671967 +H 5.81635915 5.38063976 17.72574463 +N 5.82076154 7.10211107 17.12072105 +C 5.83597707 7.85660734 18.36534069 +H 6.73131643 7.60952757 18.95591565 +H 5.83147673 8.94663479 18.23555023 +H 4.95741517 7.60414521 18.9782625 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 69, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00137345 1.6602692 12.8602601 +Ag 2.88456104 1.67042986 12.80653916 +Ag 5.79017052 1.66993194 12.8132754 +Ag 1.43956841 4.17203139 12.81063998 +Ag 4.35164201 4.18406962 12.86057925 +Ag 7.21979569 4.18746973 12.88308051 +Ag 2.89935312 6.68899606 12.84595614 +Ag 5.77107166 6.66850621 12.90489034 +Ag 8.67712007 6.67779127 12.81208074 +Ag -0.01688965 0.02982817 15.44369831 +Ag 2.89719508 -0.00277836 15.26718623 +Ag 5.77380917 -0.00371479 15.28327315 +Ag 1.45115989 2.5093775 15.31903859 +Ag 4.33381961 2.48562574 15.25164887 +Ag 7.23331127 2.50349208 15.29408333 +Ag 2.88280579 5.00961067 15.25237333 +Ag 5.79055653 4.97154231 15.55188419 +Ag 8.69598613 5.01470007 15.3252454 +C 3.98573283 3.60496244 18.79288837 +C 5.39928785 4.10821831 18.78825259 +C 5.90516133 5.07357982 17.99251995 +H 3.9420455 2.55120029 18.48516012 +H 3.55528194 3.65228153 19.79977014 +H 3.34784994 4.17179229 18.11217235 +H 6.05498028 3.62131273 19.51934412 +H 6.93551107 5.37571648 18.18516518 +N -0.98043388 -0.08964516 18.59700021 +C 0.15205998 -0.15863448 17.8718865 +H 0.90089972 0.5429934 18.24864644 +H 0.6689815 -1.28100886 17.66626471 +H -1.12706038 0.58416288 19.33463899 +H -1.78648584 -0.64052639 18.33736805 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 70, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0040118 1.65924948 12.82684133 +Ag 2.89168496 1.66068982 12.81586189 +Ag 5.78918641 1.6630282 12.80798101 +Ag 1.44986255 4.1704819 12.79797676 +Ag 4.35577819 4.18169806 12.86106023 +Ag 7.22676349 4.17918076 12.85358476 +Ag 2.90857826 6.68704265 12.86263155 +Ag 5.79004057 6.6610059 12.88900049 +Ag 8.67029601 6.68979216 12.85955902 +Ag 0.00758865 -0.0172444 15.36971825 +Ag 2.90643954 0.01052382 15.34807022 +Ag 5.79700479 -0.02431732 15.33186863 +Ag 1.44930063 2.51658955 15.26939784 +Ag 4.3421405 2.46137876 15.24987532 +Ag 7.24685043 2.45271505 15.25751695 +Ag 2.89247396 4.99804317 15.27057798 +Ag 5.79125553 4.88075534 15.45153439 +Ag 8.70432707 5.0000374 15.24913624 +C 4.10592139 4.19644502 18.82267194 +C 5.60047516 4.22318384 18.72888113 +C 6.33528981 4.88072181 17.80693592 +H 3.6464397 4.91964473 18.14581379 +H 3.71679127 3.20155322 18.57043226 +H 3.77363596 4.41271882 19.84319705 +H 6.11762015 3.65304965 19.50666959 +H 7.41978124 4.8190967 17.92170492 +C 0.85400299 1.61359822 19.13875798 +C 1.20903306 0.82538551 18.12602705 +C 1.55273453 -0.00282877 17.19652709 +H 1.59232949 2.17504757 19.70035764 +H -0.18369818 1.71692811 19.43734459 +H 1.68650645 -1.30281055 17.47169846 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 71, +label = "O=C(O)O[Pt] + C=C[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00588682 1.66889356 12.83268903 +Ag 2.8832999 1.68107958 12.85461617 +Ag 5.79568583 1.67288183 12.8566307 +Ag 1.45338106 4.16486285 12.8538102 +Ag 4.34077216 4.17600142 12.83076964 +Ag 7.23744113 4.17159598 12.8244396 +Ag 2.89713887 6.6868988 12.85816468 +Ag 5.78794689 6.68342328 12.83976457 +Ag 8.6827114 6.68730681 12.79791425 +Ag 0.00631174 -0.01244704 15.33529458 +Ag 2.89985085 0.00865875 15.28179479 +Ag 5.77406295 -0.01122307 15.32974821 +Ag 1.43725233 2.50159967 15.46151146 +Ag 4.33379879 2.50569387 15.31308201 +Ag 7.23341457 2.46362255 15.26640797 +Ag 2.90305289 5.00932197 15.3331701 +Ag 5.78269083 5.00994044 15.2840353 +Ag 8.70551374 5.05064424 15.23062366 +O 7.36600419 4.19129768 19.86577223 +O 7.11197456 4.46493707 17.66027117 +O 6.28018263 6.02570902 19.05301051 +C 6.87261216 4.97911434 18.85705254 +H 7.14331259 4.64725734 20.69112842 +C 8.89948872 1.53919417 18.20080667 +C 8.50450504 2.26273359 17.15002806 +H 8.43823723 1.74551689 19.17237414 +H 9.65972236 0.76227856 18.22298033 +H 7.68598638 3.50184062 17.54257402 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 72, +label = "CC[Pt] + O=C=C[Pt] <=> CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0148348 1.68930874 12.80117931 +Ag 2.88390609 1.67777272 12.86565234 +Ag 5.77804867 1.68581798 12.84533327 +Ag 1.43367919 4.19302533 12.78773689 +Ag 4.33852546 4.19958261 12.85849344 +Ag 7.21286965 4.1940804 12.85914173 +Ag 2.8816914 6.69611912 12.79492136 +Ag 5.78749254 6.68276861 12.89326436 +Ag 8.65564995 6.71355653 12.8656266 +Ag -0.07547511 0.07328664 15.23555154 +Ag 2.84305612 0.0925797 15.42959351 +Ag 5.74674285 0.0599392 15.33168109 +Ag 1.39002639 2.584526 15.26046022 +Ag 4.30225452 2.57049626 15.31821641 +Ag 7.18963492 2.56214738 15.34545075 +Ag 2.82537755 5.07836543 15.25597324 +Ag 5.72098871 5.03922812 15.44984508 +Ag 8.6473569 5.0787243 15.2601641 +C 4.73294273 4.61511379 18.55377876 +C 5.89366831 4.86531437 17.63232118 +H 4.50840065 3.5472871 18.67143667 +H 3.81845516 5.12697569 18.24528274 +H 4.99656696 4.96742715 19.56321884 +H 6.78754953 4.33292809 17.98518861 +H 6.37660982 6.36360243 17.76143858 +O 4.46132566 0.58715625 19.01334409 +C 2.27279638 0.01712972 17.96728032 +C 3.39210108 0.36506876 18.57213819 +H 1.36652521 0.58987191 18.1127769 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 73, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00596161 1.50657271 12.93481832 +Ag 2.89075415 1.5164596 12.84941119 +Ag 5.79547812 1.49043079 12.84920668 +Ag 1.42478123 3.97990802 12.9396842 +Ag 4.34772053 3.99604547 12.82353087 +Ag 7.24979861 3.98671606 12.82513748 +Ag 2.895221 6.503009 12.83719135 +Ag 5.78160644 6.49055071 12.82552214 +Ag 8.69983588 6.48216275 12.8246912 +Ag -0.0136799 -0.29742505 15.25265259 +Ag 2.94442576 -0.27725083 15.15000454 +Ag 5.82777557 -0.22392353 15.38042859 +Ag 1.51752086 2.23094521 15.63528909 +Ag 4.40121616 2.20860372 15.39102701 +Ag 7.28482684 2.22380574 16.70011406 +Ag 2.9126403 4.71999672 15.28050318 +Ag 5.81661332 4.61195944 15.27445808 +Ag 8.71811946 4.75790887 15.52224588 +C 6.89993544 4.87858355 18.33058078 +C 5.71568967 6.71346704 18.08002771 +C 7.14429194 4.4040446 17.05625184 +H 6.18131884 4.36145723 18.96953869 +H 7.68081805 5.41075448 18.87582644 +H 6.54406362 7.08795836 17.50896539 +H 4.93902729 6.12262156 17.63525993 +H 5.60651553 7.03839125 19.10602639 +O 0.38663651 0.90950232 17.11700359 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 74, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00171797 1.66421353 12.86061646 +Ag 2.89206833 1.67362559 12.80430202 +Ag 5.79369711 1.67417869 12.83940143 +Ag 1.44357065 4.18620123 12.80175922 +Ag 4.35383718 4.18651198 12.85121771 +Ag 7.22855097 4.18999813 12.8704477 +Ag 2.90196218 6.69989475 12.85886909 +Ag 5.77162154 6.68234747 12.89011679 +Ag 8.68674592 6.68487685 12.82640844 +Ag -0.02339216 0.06184837 15.44870435 +Ag 2.90331049 0.01071003 15.26164026 +Ag 5.77509112 0.01231089 15.33955175 +Ag 1.45816227 2.53740377 15.25540781 +Ag 4.33641525 2.50455286 15.28096653 +Ag 7.23004135 2.52578886 15.32070982 +Ag 2.8884418 5.01993499 15.24754419 +Ag 5.79344129 4.99860601 15.45925703 +Ag 8.69335961 5.03055618 15.327542 +C 3.90349751 3.79031043 18.90400169 +C 5.32143594 4.27268826 18.92013308 +C 5.85575668 5.24097281 18.17175638 +H 3.49208937 3.76901139 19.91798701 +H 3.26660883 4.41876738 18.28050615 +H 3.84801715 2.76276001 18.52068378 +H 5.98681299 3.73312458 19.60311309 +H 6.87181676 5.60010516 18.31187591 +C 0.52024132 0.86871141 18.61108548 +C -0.00879588 -0.20618347 17.69242476 +H -0.15157691 1.73571096 18.60729047 +H 1.51408724 1.21934335 18.32220128 +H 0.56189759 0.51802875 19.65139069 +H -0.97476766 -0.5787423 18.05686178 +H 0.72318607 -1.21035964 17.63866233 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 75, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.03497175 1.66917705 12.8235549 +Ag 2.84681801 1.65853516 12.79583608 +Ag 5.76668459 1.67450181 12.81630136 +Ag 1.36758775 4.17088131 12.92662173 +Ag 4.2870925 4.18152781 12.76708331 +Ag 7.21845984 4.16086711 12.84814599 +Ag 2.86473604 6.693956 12.80238437 +Ag 5.76395099 6.68970468 12.7851697 +Ag 8.65521662 6.67075791 12.84299782 +Ag -0.08028024 -0.00257662 15.28268941 +Ag 2.80963893 0.00664373 15.27190752 +Ag 5.73088677 -0.00516864 15.29055757 +Ag 1.33910392 2.51105717 15.36874922 +Ag 4.26034475 2.48426678 15.13770609 +Ag 7.13708255 2.49659472 15.48611311 +Ag 2.83685835 5.00578219 15.22257454 +Ag 5.71490556 5.00357311 15.12846348 +Ag 8.59595126 5.00271638 15.58007266 +C 6.5030022 5.1476013 18.17093067 +C 7.53566966 5.65942002 17.45916969 +C 5.64469517 4.02310411 17.86263417 +H 6.17406695 5.56871169 19.13490072 +H 8.00148037 6.48413149 17.9938982 +N 4.72078662 3.26888605 18.18446596 +H 5.61860421 2.82346464 17.34719412 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 76, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.51879e-17,'m^2/(molecule*s)'), n=1.64337, Ea=(664.153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01528, dn = +|- 0.00195403, dEa = +|- 0.0123064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.03556879 1.7202469 12.82542296 +Ag 2.86328166 1.70632999 12.84413098 +Ag 5.75782732 1.72009021 12.84329283 +Ag 1.4233558 4.22097428 12.81787154 +Ag 4.31514474 4.23417925 12.83125459 +Ag 7.19861825 4.22442332 12.84161659 +Ag 2.86495237 6.73525783 12.82117583 +Ag 5.76642173 6.71847165 12.9288603 +Ag 8.64589632 6.73776395 12.84562264 +Ag -0.11625319 0.11992466 15.2939879 +Ag 2.80868291 0.13700354 15.40262178 +Ag 5.7066131 0.10770071 15.38064381 +Ag 1.34676842 2.62511357 15.29788641 +Ag 4.25833837 2.61546702 15.28425105 +Ag 7.14183911 2.60651641 15.38850877 +Ag 2.78531617 5.12306636 15.28550983 +Ag 5.6823127 5.08706803 15.40890221 +Ag 8.61257873 5.11428627 15.27279276 +C 4.77834148 4.47180165 18.52024841 +C 5.9390507 4.75271865 17.59976548 +H 4.48431596 3.41345462 18.53561679 +H 3.88986926 5.06332402 18.28208109 +H 5.07698323 4.70981349 19.55539872 +H 6.80827972 4.1443161 17.88405824 +H 6.39874011 6.10558183 17.68322488 +N 2.41224197 -0.24153259 17.69833587 +C 2.14932624 0.45977304 18.71824667 +H 2.28077425 1.54777167 18.71943533 +H 1.77067319 0.01694426 19.64875411 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 77, +label = "CC[Pt] + OO[Pt] <=> CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01180587 1.67663307 12.83189092 +Ag 2.89293953 1.67482771 12.80856165 +Ag 5.78998446 1.66947486 12.82431916 +Ag 1.43402692 4.18847563 12.78930822 +Ag 4.33459025 4.18835827 12.81528107 +Ag 7.21455614 4.18310453 12.82970966 +Ag 2.88484675 6.68751386 12.81326659 +Ag 5.78216491 6.67405124 12.8292042 +Ag 8.67273755 6.68529205 12.80386937 +Ag -0.03741806 0.02485853 15.22304983 +Ag 2.91127706 0.02169762 15.25461442 +Ag 5.77013482 0.00392689 15.31364038 +Ag 1.44823666 2.52929641 15.21557161 +Ag 4.34220012 2.50542046 15.25425755 +Ag 7.21382067 2.53186829 15.33697975 +Ag 2.8604769 5.01807084 15.28471774 +Ag 5.77644058 5.02846861 15.34771835 +Ag 8.69289503 5.01970681 15.27192261 +C 4.86961838 4.15849691 18.36914597 +C 5.85583126 4.88588573 17.50195684 +H 4.94161418 3.06515469 18.29139372 +H 3.83683809 4.42671043 18.13227478 +H 5.05841907 4.39734793 19.42590075 +H 6.87168577 4.84211246 17.89871925 +H 5.28643137 6.56782872 17.61370578 +O 1.36574221 0.95941604 18.07574225 +O 0.36925317 -0.07415481 17.73089613 +H 0.97494248 1.29676291 18.89968602 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 78, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.05123415 1.70830608 12.82294397 +Ag 2.82849677 1.72212894 12.86011184 +Ag 5.70800741 1.71525516 12.83278836 +Ag 1.3640953 4.22843114 12.84168503 +Ag 4.2735845 4.23428686 12.8331967 +Ag 7.16190079 4.25062362 12.7961219 +Ag 2.82163836 6.75033556 12.85236969 +Ag 5.69650871 6.72119422 12.96126949 +Ag 8.62589999 6.74801723 12.93016212 +Ag -0.0391544 0.06572286 15.53770143 +Ag 2.81185956 0.08962346 15.3797335 +Ag 5.68801982 0.01795461 15.51123064 +Ag 1.39370296 2.60236468 15.37433655 +Ag 4.23383191 2.55640043 15.37541508 +Ag 7.24018325 2.56461461 15.13833574 +Ag 2.82177487 5.08216965 15.26105746 +Ag 5.72263138 5.10375026 15.52850865 +Ag 8.59651422 5.09162201 15.3753106 +C 6.12849472 2.69271722 17.91676308 +C 5.93510698 3.12937615 19.19113545 +C 5.83977975 3.25838465 16.68824284 +H 6.60558055 1.6368039 17.76548776 +H 5.48412886 4.0964963 19.38944902 +H 6.22991895 2.5205714 20.03610373 +N 7.15712017 0.12929462 17.17593708 +C 7.3177795 -0.73698777 18.33514581 +H 8.14645475 -0.37735244 18.96530003 +H 6.40331173 -0.73230189 18.94673483 +H 7.53846952 -1.78777222 18.09783327 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 79, +label = "CN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00614727 1.67155897 12.98317403 +Ag 2.90085852 1.66988126 12.80414719 +Ag 5.81953237 1.68636601 12.86536745 +Ag 1.44774793 4.1748746 12.85319735 +Ag 4.3506084 4.18134954 12.77848524 +Ag 7.26317143 4.17460236 12.79841018 +Ag 2.9426492 6.69796231 12.865186 +Ag 5.79618948 6.69525518 12.8335514 +Ag 8.69486956 6.68602765 12.85739563 +Ag 0.0331003 -0.02959486 15.62947729 +Ag 2.99746014 0.01472915 15.27272111 +Ag 5.88362403 0.01036431 15.27691289 +Ag 1.50371961 2.49620806 15.35876668 +Ag 4.37598121 2.49428792 15.25619863 +Ag 7.26466062 2.46986391 15.6559194 +Ag 2.92589321 5.00420124 15.26644789 +Ag 5.75106319 4.96748717 15.15026205 +Ag 8.79790329 5.0264024 15.33683144 +N 7.21480247 4.50999512 16.75946817 +C 6.94568164 5.09974243 17.97635694 +H 7.81509103 5.27178201 18.6277248 +H 6.10082097 4.67327541 18.53562731 +H 6.54971855 6.23477144 17.72811256 +O 1.81722251 1.65482471 19.04896742 +C 1.76559452 0.97040894 18.08076829 +C 1.72059566 0.12845221 17.07138947 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 80, +label = "CC(C)[Pt] + NN[Pt] <=> CC(C)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00930824 1.67691203 12.83874532 +Ag 2.89724179 1.66153388 12.80758874 +Ag 5.80955039 1.66602625 12.84732855 +Ag 1.45449558 4.17223915 12.81675604 +Ag 4.35004881 4.17265719 12.81482867 +Ag 7.2415323 4.15469888 12.83365348 +Ag 2.89784226 6.68193884 12.82044746 +Ag 5.79889629 6.67817111 12.80520745 +Ag 8.69397185 6.68163724 12.82543476 +Ag 0.02432655 -0.00549377 15.25579412 +Ag 2.89688217 -0.00383531 15.27572471 +Ag 5.808527 -0.01772322 15.29577607 +Ag 1.46539091 2.50506273 15.26846804 +Ag 4.3330757 2.50308192 15.25451533 +Ag 7.24744422 2.53723774 15.57883862 +Ag 2.90463559 5.00109864 15.27552789 +Ag 5.79615981 5.02035572 15.26631691 +Ag 8.68819927 5.00060167 15.2674575 +C 8.38859588 2.64524604 18.60786183 +C 5.9887028 3.3362408 18.50342991 +C 7.09633683 2.56412099 17.83668954 +H 8.22145342 2.39084656 19.66657131 +H 8.78748398 3.67155524 18.60145098 +H 9.1688084 1.99073826 18.21282585 +H 5.89944773 3.03920866 19.56084334 +H 6.2030403 4.41674698 18.50531517 +H 5.01542483 3.19631061 18.02616282 +H 6.59972426 1.22946352 17.74741483 +N 5.27798739 -0.21127006 18.76577879 +N 6.22969759 0.08042726 17.75656996 +H 5.47418094 -1.09362719 19.22807994 +H 4.35345502 -0.25396583 18.34402999 +H 7.08945607 -0.42786502 17.98396218 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 81, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00779363 1.66891339 12.80818406 +Ag 2.88369932 1.67422281 12.8051344 +Ag 5.77509072 1.67023801 12.81062073 +Ag 1.42303386 4.18158491 12.83116058 +Ag 4.3417489 4.18215592 12.83235246 +Ag 7.22646979 4.19190905 12.86659381 +Ag 2.88220952 6.68381779 12.81712244 +Ag 5.77709864 6.66827786 12.83521497 +Ag 8.6717729 6.6711378 12.83282961 +Ag -0.02814492 -0.00313327 15.27102904 +Ag 2.86374757 0.00203158 15.25839117 +Ag 5.77346683 -0.00075338 15.27212393 +Ag 1.42774375 2.48090055 15.26678488 +Ag 4.3081388 2.47503376 15.2682099 +Ag 7.21675428 2.46448969 15.25336296 +Ag 2.86326002 5.00293637 15.25812684 +Ag 5.72350879 4.98367146 15.39374267 +Ag 8.67519557 5.00039529 15.383802 +N 5.9327372 4.7011955 17.66274212 +C 5.11037828 5.52879139 18.55709231 +H 5.3178945 6.58613888 18.36683727 +H 4.03280432 5.37602769 18.41415222 +H 5.33936278 5.32502524 19.61208739 +H 5.75751007 3.71903921 17.87711676 +N 8.47487961 5.15299692 17.65895188 +H 8.75345522 6.0663589 18.01510464 +H 9.05283814 4.46687289 18.14199959 +H 7.22774065 4.93250658 17.76856187 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 82, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01470637 1.67618191 12.83401904 +Ag 2.91162632 1.63185842 12.92940924 +Ag 5.79475027 1.67518205 12.84752114 +Ag 1.43778489 4.16586453 12.81777121 +Ag 4.33497614 4.15947055 12.79916979 +Ag 7.24823829 4.1641041 12.82070256 +Ag 2.88990741 6.67407303 12.81836435 +Ag 5.79775202 6.68839986 12.83054266 +Ag 8.67009494 6.6796637 12.83098573 +Ag -0.01746668 0.01744813 15.26009796 +Ag 2.87666149 -7.416e-05 15.64151888 +Ag 5.78786896 0.00515363 15.26591756 +Ag 1.44233047 2.47559429 15.27614291 +Ag 4.31654475 2.48472644 15.37601405 +Ag 7.22444801 2.51786488 15.53986579 +Ag 2.9012816 5.01175455 15.25534737 +Ag 5.75356473 4.9995733 15.16080276 +Ag 8.77918309 4.98900276 15.26377325 +C 4.4271495 2.87851283 18.71167998 +C 5.37181571 3.43796654 17.95226971 +C 6.2682888 3.96247112 17.18919434 +H 4.62495143 1.98745602 19.29718976 +H 3.43711488 3.3172856 18.78613587 +H 7.09922571 4.91112557 17.35226955 +N 7.96400069 5.9801903 17.03994842 +H 8.60835794 6.35607522 17.74571364 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 83, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02079469 1.67555376 12.83869433 +Ag 2.88514467 1.67681826 12.81438433 +Ag 5.78526302 1.68209288 12.83190903 +Ag 1.43648248 4.18655521 12.8179098 +Ag 4.32115885 4.18487159 12.82102213 +Ag 7.22498834 4.17100753 12.82896918 +Ag 2.88576154 6.68833393 12.83395699 +Ag 5.77241525 6.68951551 12.82271325 +Ag 8.66864651 6.68764285 12.808034 +Ag -0.02393954 0.00281684 15.28149539 +Ag 2.87954532 0.01177247 15.26901575 +Ag 5.74809127 0.00374954 15.26194284 +Ag 1.42903415 2.53872811 15.26421238 +Ag 4.30396068 2.52362196 15.26659113 +Ag 7.17202761 2.54092936 15.43223957 +Ag 2.85371308 5.01516526 15.37953268 +Ag 5.75864182 5.02409202 15.26686368 +Ag 8.66368502 5.03113256 15.26911134 +O 7.86582151 3.43116272 18.47600059 +C 5.87034777 2.24382056 18.63173819 +C 7.16955197 2.42130979 17.89964024 +H 5.33424547 1.36388523 18.27525343 +H 5.22568163 3.11917087 18.5004414 +H 6.06159136 2.14451064 19.70894606 +H 7.87450527 1.33028155 17.6918248 +H 8.7094783 3.5525679 18.00244665 +O 1.25809069 0.60281355 18.23594219 +N -0.02702392 0.26155205 17.65024831 +H -0.3911233 -0.53948408 18.18129893 +H 1.1533526 0.54405708 19.20070886 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 84, +label = "CC(C)[Pt] + ON[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01416491 1.67595706 12.84352263 +Ag 2.89888829 1.67026353 12.80652318 +Ag 5.80314305 1.68354453 12.83714855 +Ag 1.44321162 4.17817991 12.81546377 +Ag 4.33920425 4.18067682 12.81891493 +Ag 7.23352704 4.16736874 12.83265102 +Ag 2.89629029 6.68961589 12.82162697 +Ag 5.78351601 6.69056022 12.82196094 +Ag 8.67892656 6.68467509 12.80149517 +Ag 0.00122682 -0.02569588 15.27867047 +Ag 2.90742124 -0.00466175 15.27519415 +Ag 5.77312228 -0.01090909 15.25440409 +Ag 1.46803763 2.50220366 15.25825449 +Ag 4.33271061 2.50638055 15.26398797 +Ag 7.23067313 2.52789385 15.53747895 +Ag 2.8918268 5.00027172 15.27867138 +Ag 5.79763649 4.99976628 15.2695162 +Ag 8.68957737 5.01336502 15.26673739 +C 8.33915274 3.35878014 18.51115214 +C 5.99094813 2.51543296 18.53200903 +C 7.30986504 2.51422864 17.80685769 +H 8.43496782 3.038785 19.56087905 +H 8.03045987 4.41410682 18.54167511 +H 9.32849812 3.3136003 18.05087284 +H 6.13451199 2.20456648 19.57903 +H 5.56677718 3.52904752 18.57681935 +H 5.24670217 1.85988515 18.07586422 +H 7.87827538 1.23127453 17.70483152 +O 0.73927315 -0.07579319 18.65421036 +N -0.31881648 0.1020615 17.70057977 +H -1.05269085 -0.5113502 18.07341918 +H 1.5308601 0.21547472 18.16843115 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 85, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.05354621 1.67354617 12.84363448 +Ag 2.94151276 1.67018633 12.84002436 +Ag 5.84043727 1.68083397 12.84176658 +Ag 1.49724783 4.1770428 12.84228007 +Ag 4.40081188 4.19130737 12.86332994 +Ag 7.285584 4.17954769 12.8686272 +Ag 2.94423228 6.68126891 12.83660547 +Ag 5.83612111 6.68764874 12.84780912 +Ag 8.736107 6.68997095 12.85022778 +Ag 0.04648731 -0.13899517 15.3020201 +Ag 2.98183182 -0.15372239 15.36778692 +Ag 5.84751924 -0.15889634 15.37950726 +Ag 1.52552505 2.35876424 15.36081964 +Ag 4.40353134 2.34073743 15.37608977 +Ag 7.30752476 2.3305672 15.39457946 +Ag 2.94677543 4.83504155 15.37080568 +Ag 5.86099929 4.83543034 15.36819895 +Ag 8.76027475 4.85176362 15.37328336 +O 5.9200506 5.73120686 17.57008117 +C 5.97265289 4.85625587 18.70043422 +H 6.89762891 4.27326525 18.64846578 +H 5.97806527 5.43454391 19.62993011 +H 5.12260583 4.16102456 18.71374867 +C -0.19496083 0.14268259 17.46360728 +H 0.16910427 1.09220382 17.8696118 +H -1.17899327 -0.08000671 17.88970412 +H 0.77338139 -0.97757212 17.59525545 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 86, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00285548 1.68090254 12.84023022 +Ag 2.90179306 1.68457783 12.8124461 +Ag 5.80186421 1.69103988 12.83034201 +Ag 1.44965522 4.19162298 12.80833978 +Ag 4.34123525 4.18862568 12.81830712 +Ag 7.24169386 4.17987153 12.8284546 +Ag 2.90323288 6.70019394 12.82944867 +Ag 5.78593944 6.69687151 12.82484061 +Ag 8.68175136 6.69758481 12.80770948 +Ag 0.01090589 0.02109507 15.30544469 +Ag 2.90572936 0.02697159 15.27762146 +Ag 5.77980139 0.02034306 15.25968945 +Ag 1.47304154 2.55045379 15.26567611 +Ag 4.34042323 2.52952595 15.2714856 +Ag 7.22372692 2.56176189 15.41162679 +Ag 2.89465084 5.02418946 15.27317896 +Ag 5.79449197 5.03722604 15.26464013 +Ag 8.70259825 5.05553989 15.26794045 +O 8.22343102 3.50145077 18.34076198 +C 6.12469004 2.54157436 18.66291363 +C 7.37657378 2.56409918 17.83272059 +H 5.4631364 1.73182166 18.35314828 +H 5.58378975 3.48903597 18.55872459 +H 6.37573368 2.42879314 19.72732546 +H 7.90572635 1.40371063 17.6829963 +H 9.01901309 3.55348721 17.77563055 +N -0.66030449 -0.82510527 18.54255323 +N -0.14050222 0.21717026 17.75658864 +H -0.68167309 -0.61408887 19.53925656 +H -1.58874703 -1.06832637 18.21120008 +H 0.78085224 0.44202085 18.14393333 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 87, +label = "CC(C)[Pt] + [Pt]N=C <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88294e-16,'m^2/(molecule*s)'), n=1.65711, Ea=(654.117,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01678, dn = +|- 0.00214423, dEa = +|- 0.0135043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00022476 1.65393549 12.9493912 +Ag 2.89656016 1.64117033 12.83626666 +Ag 5.81737639 1.64780241 12.8452634 +Ag 1.47424109 4.13607074 12.84787976 +Ag 4.35806831 4.14071746 12.82541964 +Ag 7.25829427 4.13164142 12.83530105 +Ag 2.91484029 6.66091865 12.81257165 +Ag 5.80777145 6.64923837 12.81654311 +Ag 8.70452381 6.65415724 12.81156624 +Ag 0.02663924 -0.12974125 15.28383829 +Ag 2.94147353 -0.12354358 15.27136318 +Ag 5.82953053 -0.10327424 15.27227566 +Ag 1.50722654 2.38156536 15.40429857 +Ag 4.38152182 2.40765434 15.28038185 +Ag 7.23484166 2.43895299 15.63979512 +Ag 2.93968109 4.91092983 15.36936829 +Ag 5.81627887 4.90858363 15.27701026 +Ag 8.72550671 4.91737017 15.26553561 +C 7.18700556 3.95887832 18.58093556 +C 6.44116389 1.57370669 18.64833949 +C 7.26035171 2.60525717 17.91457726 +H 7.4154042 3.86579221 19.65543554 +H 6.17074317 4.38014511 18.51794665 +H 7.87949905 4.69380629 18.15663215 +H 6.51417684 0.56735767 18.22657634 +H 6.76418578 1.52244616 19.70352932 +H 5.37572923 1.85903967 18.68251972 +H 8.63989096 2.2772899 17.81805791 +N 1.14091198 1.98597999 17.73517262 +C 1.60559953 1.20986218 18.62072305 +H 1.04726747 0.94856293 19.53124436 +H 2.58166326 0.72419136 18.50427785 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 88, +label = "CC(C)[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00548887 1.65502784 12.82193421 +Ag 2.89221383 1.67301124 12.81979308 +Ag 5.77824447 1.65471699 12.82396319 +Ag 1.44221916 4.18159514 12.8200425 +Ag 4.34235877 4.18242837 12.82140858 +Ag 7.23300959 4.19033311 12.76919221 +Ag 2.89143764 6.70232428 12.94064023 +Ag 5.77140164 6.69915885 12.83790211 +Ag 8.69703535 6.70048846 12.8365183 +Ag 0.02938504 -0.00713768 15.55415869 +Ag 2.89564959 -0.00168835 15.27582632 +Ag 5.7587912 -0.00217565 15.54006422 +Ag 1.45217133 2.50004731 15.27754653 +Ag 4.33171463 2.50044547 15.27768307 +Ag 7.23593032 2.52434523 15.14781884 +Ag 2.89267187 4.98384073 15.27164946 +Ag 5.78876402 5.00875047 15.26377695 +Ag 8.68308365 5.01074966 15.26347165 +C 8.52642233 2.50081822 19.35759785 +C 5.94356646 2.52221511 19.34458647 +C 7.23852217 2.47327247 18.57623242 +H 8.53326649 1.75797822 20.16065405 +H 8.67137949 3.48525727 19.82790014 +H 9.39229857 2.32315328 18.71190519 +H 5.91470782 1.77545537 20.1435754 +H 5.81275015 3.5072004 19.81815168 +H 5.08166716 2.36460879 18.68829953 +H 7.24855177 3.17413714 17.73338771 +N 7.22507801 0.21367179 17.27813155 +C 7.19504036 -0.74625585 18.39516985 +H 6.29048654 -0.62609833 19.00792314 +H 7.19462707 -1.77594355 18.02678171 +H 8.07424494 -0.63867133 19.04619516 +H 7.23366136 1.33179542 17.84117654 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 89, +label = "[Pt]C=CC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.04138612 1.64806245 12.84116612 +Ag 2.92789053 1.64487018 12.83609725 +Ag 5.83232067 1.642261 12.82980653 +Ag 1.47926627 4.15242752 12.83680659 +Ag 4.39441878 4.16302592 12.89361614 +Ag 7.25952221 4.14869711 12.92457963 +Ag 2.93918139 6.63642792 12.82230847 +Ag 5.83520437 6.65333229 12.8373113 +Ag 8.71643115 6.65708044 12.83517446 +Ag 0.05316299 -0.11700552 15.28176935 +Ag 2.97430212 -0.12107245 15.29166443 +Ag 5.87144922 -0.12053526 15.29166794 +Ag 1.50891126 2.38784649 15.34591117 +Ag 4.41638633 2.40136467 15.2706452 +Ag 7.31514475 2.36053507 15.38649172 +Ag 2.94200172 4.89030567 15.3827855 +Ag 5.86453941 4.885942 15.42935793 +Ag 8.77186301 4.86886604 15.3765772 +C 6.40667867 6.35374098 18.26106941 +C 5.91865776 5.27752717 17.58452851 +C 7.12617356 7.42111908 17.61037529 +H 6.27970832 6.42188587 19.34509611 +H 5.3989128 4.53779102 18.20310134 +N 3.19716059 1.06270425 18.16260829 +C 2.8725263 1.43178253 19.55322826 +H 3.19157691 2.45913334 19.7193492 +H 1.78901673 1.35716722 19.69257312 +H 3.36751211 0.77571508 20.27559804 +H 4.01382914 0.29503699 17.52490288 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 90, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01934623 1.49433316 12.9341766 +Ag 2.89745835 1.49165513 12.83979371 +Ag 5.7914816 1.51306451 12.90609953 +Ag 1.43673056 3.99685603 12.84545367 +Ag 4.31879203 4.0085427 12.81358096 +Ag 7.24668179 4.00105538 12.82547646 +Ag 2.89217581 6.5190171 12.85196999 +Ag 5.79327805 6.52786961 12.82270075 +Ag 8.67445332 6.51715023 12.94240432 +Ag -0.00652689 -0.21829063 15.41032688 +Ag 2.9566656 -0.12784904 15.49016615 +Ag 5.80239177 -0.18833201 15.38901242 +Ag 1.45547236 2.31099977 15.38277176 +Ag 4.32913107 2.31656949 15.38210565 +Ag 7.2177997 2.2525358 15.53733446 +Ag 2.85824521 4.82410543 15.35312804 +Ag 5.70472154 4.79565789 15.12779158 +Ag 8.72466964 4.84349547 15.38944572 +N 7.10972837 4.15487378 16.7204068 +C 6.73936019 4.77548744 17.92693862 +H 5.89136358 4.3024031 18.43786445 +H 7.58041883 4.89971341 18.63257328 +H 6.37848949 5.86022329 17.69397299 +C 5.47105231 8.06857695 18.36186762 +C 5.76548287 7.44372943 17.03762104 +H 5.03517341 9.07265148 18.2796758 +H 4.73671545 7.45725575 18.90989085 +H 6.37214091 8.144983 18.97785784 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 91, +label = "CC(C)[Pt] + CN[Pt] <=> CC(C)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02034841 1.67782916 12.83539976 +Ag 2.88613038 1.66632174 12.80682852 +Ag 5.80121397 1.66024204 12.93642501 +Ag 1.43947332 4.17540099 12.81678758 +Ag 4.33717218 4.17195177 12.81132629 +Ag 7.2284657 4.15754716 12.82981399 +Ag 2.8785445 6.68520331 12.82683564 +Ag 5.78521866 6.67771785 12.80116545 +Ag 8.68806422 6.68845432 12.83141963 +Ag -0.01190256 0.00145436 15.24304929 +Ag 2.85481405 0.00545326 15.26090299 +Ag 5.75113739 -0.01629357 15.38877851 +Ag 1.43262297 2.51036875 15.26872198 +Ag 4.29509138 2.51828321 15.26603698 +Ag 7.22257403 2.5422848 15.5933477 +Ag 2.8743832 5.00593105 15.27358371 +Ag 5.76472864 5.01990626 15.2590676 +Ag 8.65723451 5.00322263 15.26121433 +C 8.405655 2.58817042 18.60091762 +C 6.0405447 3.38726313 18.51052328 +C 7.08891672 2.51255174 17.87274757 +H 8.25791775 2.32620903 19.66129568 +H 8.81366563 3.60970975 18.59900777 +H 9.16720356 1.92225781 18.18779755 +H 5.91632654 3.10154473 19.56870612 +H 6.33363292 4.44783595 18.51498188 +H 5.06363556 3.31238227 18.02688153 +H 6.59654115 1.25249908 17.72310399 +N 6.0862972 0.06444792 17.69917115 +C 4.96363103 -0.12244695 18.62977437 +H 5.24739045 0.09707314 19.66711777 +H 4.14344851 0.54235563 18.34667447 +H 4.58366413 -1.15049393 18.5985753 +H 6.84842707 -0.56303291 17.96758702 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 92, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01034489 1.68766611 12.87985303 +Ag 2.89915138 1.68217555 12.79906671 +Ag 5.80757154 1.68510242 12.87290273 +Ag 1.44485206 4.19711724 12.81210507 +Ag 4.35132892 4.19732921 12.79822056 +Ag 7.24236699 4.18278298 12.84516199 +Ag 2.89863307 6.69931301 12.81904753 +Ag 5.78108599 6.71864781 12.85597348 +Ag 8.69850828 6.7094828 12.86447633 +Ag 0.02507465 0.04322033 15.35956177 +Ag 2.92097342 0.06769298 15.32468954 +Ag 5.81065672 0.04000595 15.34416605 +Ag 1.47817321 2.55695271 15.25357406 +Ag 4.34942572 2.55427496 15.24448294 +Ag 7.23983465 2.66928134 15.45887375 +Ag 2.91376749 5.03082599 15.25088909 +Ag 5.80140074 5.09283209 15.25308563 +Ag 8.71191383 5.08421108 15.30565687 +C 5.71433989 2.94819885 18.55190286 +C 8.19648375 3.21771688 18.57471739 +C 7.0968012 2.69844822 18.00613855 +H 5.74268017 3.18532393 19.62306537 +H 5.06535387 2.07773452 18.41658036 +H 5.23161086 3.78517732 18.03527729 +H 8.13346174 3.86872306 19.45063179 +H 9.19961517 2.99379731 18.22504685 +C 6.87286368 -1.72625699 19.00726882 +C 7.10380554 -0.81768796 18.06379873 +C 7.32362619 0.09682914 17.1774622 +H 7.68809612 -2.19245424 19.54966499 +H 5.86380291 -2.03366201 19.25710377 +H 7.27506799 1.37086618 17.50040474 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 93, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.49893e-08,'m^2/(molecule*s)'), n=0.589645, Ea=(199.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09564, dn = +|- 0.0117677, dEa = +|- 0.0741129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00943022 1.68322371 12.8457696 +Ag 2.93255608 1.69053121 12.8330663 +Ag 5.79733927 1.68972868 12.85815205 +Ag 1.46560306 4.1867632 12.83245625 +Ag 4.36489993 4.1696137 12.86029768 +Ag 7.25491348 4.18532636 12.83550087 +Ag 2.92935947 6.70107188 12.83691176 +Ag 5.80630568 6.68214126 12.84584268 +Ag 8.70142289 6.69033857 12.83166722 +Ag 0.13847592 0.07738663 15.38187222 +Ag 3.03258906 0.08764041 15.28496986 +Ag 5.92111296 0.06762738 15.32575466 +Ag 1.59437076 2.57746172 15.28627254 +Ag 4.42559039 2.55246894 15.92279892 +Ag 7.40334049 2.54676361 15.3811912 +Ag 3.02269531 5.08779056 15.32498962 +Ag 5.90937433 5.13691784 15.37838452 +Ag 8.82953057 5.09438207 15.3820583 +C 4.35000466 2.50881892 18.23422342 +C 6.08259765 3.51526029 16.80504163 +H 4.23203193 3.49279037 18.67178239 +H 3.40987042 1.96375275 18.17696852 +H 5.14562831 1.91733323 18.67110669 +H 6.39760919 3.70353411 17.83088019 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 94, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.02629961 1.64528828 12.83290576 +Ag 2.94466644 1.67221988 12.85048716 +Ag 5.80709716 1.67997742 12.83516386 +Ag 1.47839806 4.16977508 12.82500209 +Ag 4.36162067 4.1695525 12.84742079 +Ag 7.25089696 4.17750451 12.81924553 +Ag 2.91825736 6.68041438 12.81984019 +Ag 5.81717861 6.68798882 12.83070016 +Ag 8.70829043 6.68225484 12.82968176 +Ag 0.10683125 -0.01460524 15.40118577 +Ag 3.009322 0.03404252 15.37999135 +Ag 5.84494344 0.03550662 15.26129905 +Ag 1.51878571 2.49760821 15.27335157 +Ag 4.44633116 2.5420172 15.53943936 +Ag 7.33312055 2.50183225 15.26287707 +Ag 2.83740698 5.03877247 15.2596494 +Ag 5.90276968 5.04174573 15.27247289 +Ag 8.72339875 5.02717753 15.27724143 +C 5.30357132 2.96978219 18.82646405 +C 6.78401942 3.31337065 18.66750898 +C 4.38629305 3.28816864 17.67498325 +H 5.19433747 1.90160612 19.07372215 +H 4.91167861 3.49686402 19.71406995 +H 7.24987056 2.70833285 17.88110464 +H 7.33345205 3.12292207 19.59363189 +H 6.92325897 4.36618028 18.40265785 +H 3.35037319 3.06969433 17.96909546 +H 4.35439503 4.54092678 17.33316961 +N 3.97906699 5.75839371 17.07036253 +C 3.45522082 6.38847735 18.28824894 +H 4.26318432 6.71397835 18.95929752 +H 2.84524797 7.27015808 18.06227563 +H 2.80849817 5.6930833 18.84239179 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 95, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00286869 1.65877817 12.87274409 +Ag 2.89457794 1.66652061 12.84977103 +Ag 5.79213796 1.66845272 12.85141405 +Ag 1.44363375 4.17309325 12.82287209 +Ag 4.3451338 4.17432903 12.81131447 +Ag 7.24371978 4.16981245 12.8209843 +Ag 2.9014691 6.68591073 12.85363849 +Ag 5.78238729 6.69009059 12.85669975 +Ag 8.68730532 6.68062388 12.84438434 +Ag 0.00653833 -0.00829771 15.37761783 +Ag 2.91612271 -0.00693843 15.32015944 +Ag 5.78537311 -0.00264113 15.33132279 +Ag 1.45719007 2.51063963 15.3279943 +Ag 4.34535405 2.50032996 15.34093973 +Ag 7.23961673 2.49646327 15.353971 +Ag 2.89240388 4.985996 15.2594102 +Ag 5.80726162 4.97692663 15.24721976 +Ag 8.68658601 5.00515158 15.33657759 +O 4.52733605 4.60194611 19.00550465 +O 6.63146194 5.49535854 19.08038733 +C 5.46974237 5.53989331 18.78132693 +H 4.94419077 3.83503164 19.45065117 +C -0.15362789 -0.02055495 17.55380308 +H 0.26274192 0.85455322 18.06730704 +H -1.14643426 -0.23397443 17.96629772 +H 0.57114973 -1.01516638 18.00256681 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 96, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00477158 1.67495598 12.81720114 +Ag 2.88955216 1.67244284 12.81046389 +Ag 5.78640237 1.67204276 12.82204174 +Ag 1.44188531 4.17672786 12.81179645 +Ag 4.35238772 4.18299422 12.8361388 +Ag 7.22039499 4.18597334 12.83337995 +Ag 2.89405046 6.6822396 12.81955335 +Ag 5.78382881 6.66923199 12.83628506 +Ag 8.6764791 6.68174541 12.81800576 +Ag -0.01700735 0.01118204 15.25161133 +Ag 2.89348617 0.00766722 15.26317874 +Ag 5.77357943 -0.00279173 15.27428888 +Ag 1.44727262 2.51109243 15.27170418 +Ag 4.328422 2.50131627 15.26932793 +Ag 7.22211436 2.51992278 15.27646468 +Ag 2.87692046 5.0098182 15.26541098 +Ag 5.78622913 5.00395376 15.54209462 +Ag 8.67300307 5.01197582 15.27951589 +C 5.50277252 3.8568581 18.5781724 +C 5.97714671 5.00611554 17.73797593 +H 4.49508614 3.51964929 18.31850417 +H 5.4873142 4.18258111 19.63157655 +H 6.17929302 2.99255914 18.55601326 +H 6.98618568 5.31873786 18.04332408 +H 5.07309714 6.23793046 18.02616951 +N -0.58992332 0.68580444 18.07968918 +C 0.04473406 -0.27878009 18.27567868 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 97, +label = "CC=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0188259 1.66892655 12.88550628 +Ag 2.88786652 1.66551197 12.8108398 +Ag 5.79860255 1.66782025 12.86681349 +Ag 1.43883676 4.18005138 12.82159531 +Ag 4.346394 4.18446154 12.81042302 +Ag 7.23240729 4.17300708 12.85541581 +Ag 2.89450121 6.69072915 12.81965736 +Ag 5.77677804 6.69576192 12.86770425 +Ag 8.68406003 6.6927446 12.85329553 +Ag 0.02617327 -0.02816759 15.43162328 +Ag 2.88470638 0.00712011 15.33722207 +Ag 5.74585852 -0.04649859 15.35564758 +Ag 1.43940246 2.50270393 15.29803731 +Ag 4.31785121 2.50453499 15.242255 +Ag 7.19189 2.6092736 15.43015231 +Ag 2.88857281 4.99078308 15.24804908 +Ag 5.77148865 5.02876249 15.32567551 +Ag 8.68134561 5.01675205 15.31517233 +C 4.83576567 2.42981732 18.79347228 +C 6.27657192 2.84226189 18.83150524 +C 7.23497933 2.52268176 17.94614098 +H 4.6480584 1.67303478 18.03018702 +H 4.51884432 2.03181165 19.76302937 +H 4.18697934 3.29018204 18.58392383 +H 6.5525772 3.47297097 19.68176152 +H 8.26432021 2.81266105 18.14514181 +C 7.17740722 -0.84915973 18.2882438 +C 7.19302258 -0.02029162 17.03758468 +H 8.05453999 -0.62889252 18.91291949 +H 6.28849577 -0.62051805 18.89403296 +H 7.17098728 -1.92590188 18.09567115 +H 7.16888155 1.234415 17.35077622 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 98, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00160669 1.66834675 12.80728974 +Ag 2.90125796 1.67641377 12.84143258 +Ag 5.78286761 1.66670887 12.83792499 +Ag 1.44135526 4.18460544 12.82311989 +Ag 4.34749994 4.18466991 12.83306079 +Ag 7.23277344 4.20926187 12.78186419 +Ag 2.89045013 6.70187635 12.86433071 +Ag 5.76902484 6.67904823 12.9247404 +Ag 8.69302883 6.70007267 12.88770236 +Ag -0.00313089 0.03844144 15.43983859 +Ag 2.86998997 0.00732349 15.34275071 +Ag 5.72209218 -0.01921666 15.53330299 +Ag 1.4511091 2.51938191 15.25930453 +Ag 4.28507329 2.47324541 15.34072495 +Ag 7.29355017 2.55653181 15.15280235 +Ag 2.88355991 5.00487431 15.25289541 +Ag 5.76206047 5.10144749 15.54242442 +Ag 8.68427136 5.03942224 15.32700876 +O 6.0400778 3.09734319 19.08815184 +C 6.07448703 2.7110033 17.91726039 +C 5.83508205 3.23129273 16.64134623 +H 6.40886889 1.59154475 17.71786555 +N 7.67894337 -0.39238109 18.36472865 +C 7.31039828 0.07825279 17.19930508 +H 8.5939794 -0.79827419 18.5492715 +H 7.05853115 -0.3584596 19.1721408 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 99, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00952932 1.69117405 12.81479107 +Ag 2.90795438 1.68490823 12.82145276 +Ag 5.78631399 1.68441821 12.82580066 +Ag 1.43366893 4.20902855 12.83608682 +Ag 4.36958248 4.20448571 12.84907416 +Ag 7.23893839 4.19772234 12.85778583 +Ag 2.90451193 6.70291072 12.81518174 +Ag 5.79648594 6.67972308 12.83847267 +Ag 8.6878305 6.68549571 12.82863659 +Ag 0.00988143 0.02400314 15.26457785 +Ag 2.91749501 0.13467835 15.26511637 +Ag 5.80483624 0.01792288 15.27322472 +Ag 1.49689901 2.55691482 15.26578433 +Ag 4.40359424 2.59044503 15.37257929 +Ag 7.2881384 2.43895659 15.24902058 +Ag 2.92542867 5.05149302 15.26474997 +Ag 5.72487356 5.11639307 15.65944452 +Ag 8.79422328 5.00749758 15.52494416 +N 7.09956145 3.76607666 16.94692573 +C 7.09507711 3.40211193 18.34998515 +H 8.05348666 3.62807637 18.8378587 +H 6.29630988 3.90456206 18.90985947 +H 6.9327512 2.32059182 18.44538563 +O 7.62730831 6.54078112 19.29469127 +C 7.52560889 6.37207238 18.12523549 +C 7.40926138 6.16596779 16.84009259 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 100, +label = "CC(C)[Pt] + CC=C[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00440391 1.68261766 12.8573563 +Ag 2.90865962 1.6668694 12.81321828 +Ag 5.8174211 1.66471308 12.94409703 +Ag 1.45353072 4.18065604 12.80420662 +Ag 4.35737002 4.17211542 12.80962397 +Ag 7.24558283 4.15770564 12.8687771 +Ag 2.89589053 6.69070627 12.84696264 +Ag 5.80651181 6.68419588 12.80224171 +Ag 8.70689093 6.69726346 12.8670602 +Ag 0.05706347 0.00922448 15.23335924 +Ag 2.93009658 0.00935068 15.32358588 +Ag 5.84583686 -0.024572 15.48658939 +Ag 1.49304553 2.51543404 15.25367516 +Ag 4.35838829 2.50390241 15.31004729 +Ag 7.28231751 2.57146102 15.57382635 +Ag 2.9319388 4.9994174 15.25614316 +Ag 5.80521346 5.03119768 15.27057721 +Ag 8.71615753 5.0257678 15.26834745 +C 8.52358057 2.34911331 18.60415583 +C 6.11872107 3.03371729 18.62512843 +C 7.20118038 2.29699273 17.87733487 +H 8.40878579 2.06189825 19.66061419 +H 8.90846552 3.37711945 18.6050381 +H 9.28648134 1.71360813 18.14995031 +H 6.07483537 2.72024457 19.67902285 +H 6.33763682 4.10956763 18.6323227 +H 5.12922249 2.90649097 18.17979521 +H 6.83415468 1.07743867 17.68235356 +C 4.39765212 -0.37702376 19.02780959 +C 5.81580521 -0.81329154 18.82293357 +C 6.72482784 -0.27391346 17.99704756 +H 4.16241736 0.52561444 18.46316717 +H 3.70614785 -1.16747021 18.70649156 +H 4.19181053 -0.19645658 20.08803702 +H 6.10789469 -1.71112175 19.37789264 +H 7.7415206 -0.66195974 17.97942478 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 101, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.05639986 1.70309928 12.84063141 +Ag 2.85864256 1.70765656 12.83862728 +Ag 5.73623578 1.7250638 12.8379866 +Ag 1.39245422 4.21488968 12.82055367 +Ag 4.28829705 4.21226532 12.84630941 +Ag 7.17410192 4.21502337 12.83415823 +Ag 2.84527794 6.73307949 12.83071435 +Ag 5.70462978 6.71783553 12.94565213 +Ag 8.62833921 6.7350656 12.8237875 +Ag -0.06706809 0.05233396 15.6319081 +Ag 2.7883034 0.06362768 15.37874469 +Ag 5.6924653 0.06146004 15.27785967 +Ag 1.42280064 2.58570845 15.27196834 +Ag 4.19022476 2.54671224 15.38713476 +Ag 7.3453187 2.6522135 15.35664919 +Ag 2.83169649 5.092852 15.2713847 +Ag 5.72555088 5.09205698 15.39801392 +Ag 8.64516355 5.1219499 15.27253157 +N 5.70705724 3.175653 16.86168408 +C 5.60530959 3.58234179 18.23871377 +H 6.537062 4.02338935 18.6220343 +H 4.80658666 4.33021505 18.34032995 +H 5.32623408 2.74636641 18.90315231 +C 6.24096589 0.38330333 19.36380099 +C 6.59191436 0.73364801 18.12946266 +C 6.89460796 1.09868092 16.94047001 +H 6.8989749 0.55216851 20.2091035 +H 5.29966844 -0.12317809 19.55337965 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 102, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00660245 1.67786949 12.86453316 +Ag 2.88961801 1.671858 12.80425185 +Ag 5.79985675 1.67690086 12.84926051 +Ag 1.45022924 4.1730876 12.82993563 +Ag 4.34775347 4.18555027 12.85598944 +Ag 7.22072373 4.16939907 12.88984804 +Ag 2.89785867 6.680164 12.82220412 +Ag 5.78890646 6.6649886 12.86238699 +Ag 8.67834036 6.68080132 12.80231535 +Ag -0.00173061 -0.00367062 15.28525041 +Ag 2.90352118 0.00857059 15.26659053 +Ag 5.78462031 -0.01308006 15.26010161 +Ag 1.45987965 2.50692947 15.32580424 +Ag 4.33496625 2.49362304 15.24783038 +Ag 7.25382882 2.46729809 15.45465679 +Ag 2.88382575 5.01139857 15.3341152 +Ag 5.77500714 5.02741536 15.44562943 +Ag 8.69445272 5.01399208 15.26452723 +C 6.08949665 5.80762577 18.60823925 +C 5.84872572 5.51140108 20.09936526 +C 5.71766476 4.68084446 17.6730546 +H 5.48680716 6.68433154 18.33051781 +H 7.13251481 6.10841354 18.44429152 +H 4.79751805 5.27062813 20.28142857 +H 6.10949042 6.37793511 20.71390652 +H 6.45049939 4.66412267 20.43408767 +H 4.77226326 4.21701191 17.9898803 +H 6.5313755 3.72486732 17.66302668 +C 5.6416256 1.03722515 18.91164846 +C 7.00054602 1.66768416 18.89176938 +C 7.40512321 2.7108913 18.16156408 +H 4.93333813 1.57733225 18.28140484 +H 5.69170354 -0.00093156 18.55928014 +H 5.2469111 1.00275424 19.93267012 +H 7.74339506 1.18112432 19.53493153 +H 8.39155126 3.15380344 18.27687818 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 103, +label = "[Pt]NN=O + O=C=C[Pt] <=> O=C=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00312746 1.67498392 12.84180104 +Ag 2.89370061 1.66884991 12.80390736 +Ag 5.79009708 1.68152559 12.82121512 +Ag 1.4213339 4.20149804 12.87172817 +Ag 4.36152519 4.19907464 12.87294769 +Ag 7.23287818 4.19351713 12.87887994 +Ag 2.89735354 6.68642188 12.83796745 +Ag 5.78076412 6.68646132 12.84342374 +Ag 8.67907699 6.68361553 12.80916065 +Ag -0.01583342 0.0049176 15.34013763 +Ag 2.8892959 0.01915499 15.2449065 +Ag 5.7879017 0.00316489 15.24935761 +Ag 1.46352121 2.51409142 15.25901484 +Ag 4.32911616 2.51232073 15.27593845 +Ag 7.22590836 2.51713739 15.24231156 +Ag 2.89116034 5.0136849 15.32767844 +Ag 5.73646683 5.03990551 15.44834895 +Ag 8.7290806 5.03382322 15.44203402 +O 7.72371856 1.11267135 18.01702422 +N 7.21279962 3.23947701 18.39137384 +N 7.43027605 2.26328484 17.58816894 +H 7.34219831 2.99907494 19.38213839 +O 7.37378893 7.48034299 18.68104362 +C 7.23906417 5.57272456 17.07253063 +C 7.30708171 6.60354526 17.8851196 +H 7.18822838 4.41640112 17.79713368 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 104, +label = "C=C=C=[Pt] + C[Pt] <=> C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00468275 1.65862335 12.85844583 +Ag 2.89146917 1.66659389 12.85156527 +Ag 5.79155005 1.67018769 12.85549909 +Ag 1.44487937 4.1738669 12.82117155 +Ag 4.35290758 4.17575179 12.84406992 +Ag 7.23328003 4.17409542 12.86166598 +Ag 2.89882034 6.68461863 12.84035595 +Ag 5.7790422 6.67713605 12.88519257 +Ag 8.68017345 6.67716602 12.843119 +Ag -0.00848453 0.0187614 15.3440811 +Ag 2.91527151 -0.00034242 15.32131346 +Ag 5.77707254 -0.00369169 15.33581709 +Ag 1.46382973 2.51935484 15.33228639 +Ag 4.33773737 2.48759886 15.33137862 +Ag 7.25491122 2.47573066 15.34181521 +Ag 2.89519957 4.99706281 15.26319139 +Ag 5.83317311 4.95535275 15.34006003 +Ag 8.70988022 5.00857383 15.33313643 +C 5.93065467 3.20438298 19.32919223 +C 5.72797855 4.19087312 18.46719546 +C 5.56835889 5.06574301 17.5391446 +H 6.85597136 3.11649782 19.88761858 +H 5.17138692 2.44985615 19.50800875 +C -0.17664974 0.00050941 17.49334298 +H 0.35943199 0.73454649 18.10454512 +H -1.09967265 -0.30035914 18.00001245 +H 0.73448661 -1.40677241 17.62235465 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 105, +label = "C[Pt] + [Pt]C=N <=> N=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49494e-06,'m^2/(molecule*s)'), n=-1.54612, Ea=(669.12,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01438, dn = +|- 0.00183961, dEa = +|- 0.0115858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00964374 1.67221694 12.83419216 +Ag 2.89701224 1.66011457 12.81319559 +Ag 5.81162899 1.65806911 12.8770096 +Ag 1.44480087 4.16924142 12.81941681 +Ag 4.34369323 4.16948539 12.81487269 +Ag 7.23462131 4.1575277 12.82992515 +Ag 2.88830196 6.67646698 12.82708218 +Ag 5.78917862 6.67866082 12.81346922 +Ag 8.69229546 6.68547038 12.82605052 +Ag -0.00643651 -0.00676682 15.26295915 +Ag 2.88032824 -0.01020008 15.27221923 +Ag 5.7711528 -0.06049444 15.37788631 +Ag 1.44785781 2.48811193 15.27464377 +Ag 4.33797512 2.49251861 15.2673204 +Ag 7.24614763 2.52789705 15.5544233 +Ag 2.89826028 4.98002631 15.27275445 +Ag 5.77443356 5.00469238 15.26563114 +Ag 8.67772793 4.99747096 15.25364341 +C 7.21525422 2.77235979 18.14554099 +H 7.77193096 3.65936189 17.84626726 +H 7.81392323 2.17735668 18.83474921 +H 6.24070641 3.04571406 18.54849773 +N 6.11225097 -0.68303768 18.48408338 +C 6.20373694 0.15300075 17.58542618 +H 6.59770007 1.27074115 17.63232551 +H 6.34907676 -0.45641733 19.45410795 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 106, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01605484 1.68346262 12.87466187 +Ag 2.89260356 1.66691641 12.80730555 +Ag 5.8020712 1.66089156 12.90385799 +Ag 1.4457052 4.17925216 12.83749818 +Ag 4.34118324 4.17842655 12.81892939 +Ag 7.23165995 4.15974545 12.87182363 +Ag 2.88416654 6.68604113 12.85894955 +Ag 5.7890337 6.68388068 12.80058821 +Ag 8.68822423 6.69505363 12.86808883 +Ag 0.00874432 0.00070132 15.26607634 +Ag 2.86651619 0.00770278 15.32435677 +Ag 5.77075527 -0.05917762 15.43936075 +Ag 1.45960527 2.50646177 15.32220072 +Ag 4.32121512 2.50585142 15.25992595 +Ag 7.22742781 2.53506236 15.52968279 +Ag 2.89970693 4.99454121 15.33082405 +Ag 5.77684604 5.02800091 15.28958371 +Ag 8.67259414 5.00440809 15.29312208 +O 8.30008585 2.32826221 18.51067383 +C 6.09726933 3.06620668 18.69826019 +C 7.12180231 2.38370825 17.83648903 +H 5.0884065 2.87134198 18.33282283 +H 6.25937867 4.14929843 18.65495931 +H 6.17965354 2.75213048 19.7451618 +H 6.47289447 1.03051926 17.64059421 +H 8.98471395 1.97475069 17.91539017 +N 5.02547921 -0.30874973 18.59464317 +C 6.08949742 -0.09105125 17.7462927 +H 5.0698023 -1.03434639 19.29300312 +H 4.0939693 -0.059809 18.30077479 +H 6.95955267 -0.66657401 18.07029209 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 107, +label = "NC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00737455 1.66617771 12.79192047 +Ag 2.90420524 1.6696247 12.83409095 +Ag 5.79056784 1.66501759 12.84090386 +Ag 1.44897463 4.17982928 12.809638 +Ag 4.34570885 4.18522026 12.80742725 +Ag 7.22361703 4.17007822 12.86938221 +Ag 2.89496954 6.69341248 12.8565624 +Ag 5.77734021 6.67505135 12.89932971 +Ag 8.70476778 6.69816711 12.87668222 +Ag 0.0237978 0.01563301 15.36650549 +Ag 2.89213333 0.00939112 15.33531556 +Ag 5.73795996 -0.02723127 15.45674332 +Ag 1.47877495 2.5255865 15.26160328 +Ag 4.33763767 2.50169005 15.28155262 +Ag 7.3022278 2.48001595 15.26407293 +Ag 2.86790284 5.02960878 15.25463864 +Ag 5.80153132 5.07332981 15.43628701 +Ag 8.67897766 5.00773996 15.30454574 +N 5.89256292 2.94286786 17.94565918 +C 5.35909432 3.5492912 16.95728977 +H 6.18984823 3.42831568 18.79305151 +H 6.34649764 1.91385905 17.76339803 +O 8.00460112 -0.6469456 18.94579636 +C 7.61562697 -0.0355626 18.00084809 +C 7.1503619 0.6961971 17.01870558 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 108, +label = "C=C(C)[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01846063 1.68056453 12.86903204 +Ag 2.89545975 1.66370139 12.80714624 +Ag 5.80491064 1.65915119 12.90820838 +Ag 1.43989081 4.18052603 12.82551675 +Ag 4.34511173 4.17302236 12.80215604 +Ag 7.23588751 4.15556321 12.87546471 +Ag 2.88638343 6.68614434 12.83588519 +Ag 5.78882174 6.68707182 12.80807366 +Ag 8.68877755 6.68860157 12.87568731 +Ag -0.01338546 0.0137134 15.26576413 +Ag 2.87299189 0.00202013 15.33188937 +Ag 5.7636894 -0.06055625 15.43862212 +Ag 1.4460499 2.50148243 15.27100403 +Ag 4.32414045 2.49516544 15.25854679 +Ag 7.20366775 2.57447766 15.59939988 +Ag 2.89270107 4.99163622 15.25848728 +Ag 5.75693207 5.04308954 15.24769225 +Ag 8.67024147 5.00415906 15.31977108 +C 5.79976265 3.32039104 18.59010917 +C 8.26005292 2.95766229 18.53453179 +C 7.05506828 2.75720595 17.96807436 +H 5.97223773 3.61666531 19.63305768 +H 4.97886848 2.59550388 18.57761965 +H 5.43820348 4.19901221 18.04568314 +H 8.3694616 3.57275094 19.43158453 +H 9.17627318 2.52135725 18.15220777 +N 6.35803127 -0.82168363 18.50200003 +C 6.3436031 0.0523611 17.63032213 +H 6.69708859 1.19405137 17.71096307 +H 6.65500363 -0.59066603 19.45468406 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 109, +label = "CC(O)[Pt] + O=C=C[Pt] <=> CC(O)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01507272 1.66380923 12.89915303 +Ag 2.8927264 1.67147381 12.80098833 +Ag 5.7989261 1.67701709 12.8548384 +Ag 1.44674751 4.17904825 12.79894712 +Ag 4.338984 4.17949486 12.8173097 +Ag 7.23750723 4.16577944 12.84860915 +Ag 2.908126 6.68684043 12.8706501 +Ag 5.77520752 6.69208637 12.86172231 +Ag 8.68301098 6.68197708 12.79114466 +Ag 0.01072571 -0.01503281 15.44555625 +Ag 2.91433609 0.00317456 15.25057518 +Ag 5.78056262 -0.00549421 15.26081714 +Ag 1.45968681 2.52254658 15.26149901 +Ag 4.33140386 2.50969644 15.26865696 +Ag 7.20819112 2.52885654 15.4752978 +Ag 2.88554582 5.00014112 15.33172467 +Ag 5.78607947 5.01096194 15.27202799 +Ag 8.69527754 5.02190035 15.25655562 +O 7.88775789 3.57473499 18.42784616 +C 5.93340088 2.34032989 18.65866881 +C 7.21010612 2.5392405 17.89629806 +H 5.4114201 1.44180743 18.32932692 +H 5.2671156 3.19822899 18.52324768 +H 6.15001732 2.26862665 19.73143923 +H 7.9825085 1.33748801 17.78014575 +H 8.71190713 3.71561282 17.9251814 +O 2.22800248 0.3488769 18.72456413 +C -0.1297696 0.18539446 17.93727498 +C 1.10008725 0.20694746 18.41150334 +H -0.83435331 -0.56810144 18.26321513 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 110, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01190113 1.67958035 12.869155 +Ag 2.89222438 1.6656243 12.82858493 +Ag 5.80194509 1.67787171 12.86119105 +Ag 1.44453481 4.17717878 12.85304535 +Ag 4.34349994 4.17839881 12.83930974 +Ag 7.23676801 4.16141436 12.89083475 +Ag 2.89399774 6.68054276 12.8090835 +Ag 5.79411562 6.67995959 12.82115462 +Ag 8.6769993 6.67953666 12.82789401 +Ag 0.00646507 -0.02519692 15.24709006 +Ag 2.8951135 -0.00457201 15.33250698 +Ag 5.78210467 -0.02091858 15.25858016 +Ag 1.45709409 2.50489579 15.3113946 +Ag 4.32835076 2.50462577 15.27381894 +Ag 7.22856107 2.50363693 15.49982569 +Ag 2.89240346 5.00889547 15.33731667 +Ag 5.78551483 5.0135677 15.33155924 +Ag 8.68641724 5.01538846 15.33747577 +C 5.97377524 2.40859898 18.46295072 +C 7.23585288 2.46137249 17.75704172 +C 5.55731091 3.30754794 19.38987923 +H 5.30219423 1.58416801 18.22358435 +H 7.8989546 3.23476743 18.16561187 +H 7.92079233 1.34071541 17.90183788 +H 4.58455885 3.21744249 19.8614616 +H 6.17621943 4.15220485 19.67460516 +O -0.91755136 -0.70598879 18.73608374 +O 1.13319204 0.29686572 18.72611097 +C -0.04402092 0.29531728 18.46983923 +H -0.42473752 -1.45470715 19.13447883 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 111, +label = "[Pt]C=CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0050451 1.66731135 12.87058011 +Ag 2.91825445 1.65981689 12.87430415 +Ag 5.7850656 1.64436153 12.88232807 +Ag 1.45649662 4.1633867 12.78081117 +Ag 4.35492345 4.16536564 12.82939924 +Ag 7.22252456 4.15024817 12.77892274 +Ag 2.86837119 6.69061174 12.89469158 +Ag 5.80436777 6.68212129 12.8595776 +Ag 8.69574337 6.67635209 12.86427523 +Ag -0.0087818 -0.07610725 15.32853532 +Ag 2.90126431 0.00162607 15.34082604 +Ag 5.78192456 -0.15054399 15.65346609 +Ag 1.49447496 2.42946508 15.31983482 +Ag 4.41347903 2.51406612 15.4559268 +Ag 7.25198107 2.33619984 15.36310296 +Ag 2.91511065 4.93969677 15.25671559 +Ag 5.80151329 5.01084388 15.2652583 +Ag 8.7090122 4.81963418 15.13953683 +C 6.62727945 4.2364321 17.70983096 +C 6.13487813 3.0157494 17.17711576 +C 7.69704194 4.83885043 17.07817737 +H 6.30546554 4.59713107 18.69234403 +H 5.7575275 2.32644187 17.93376574 +O 7.91223741 8.70978573 19.2511369 +C 8.44651472 7.31010358 17.25160988 +C 8.14730319 8.04670075 18.29803386 +H 8.28380068 6.03601385 17.44257846 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 112, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01724649 1.68176296 12.87775312 +Ag 2.88591764 1.66206902 12.80030162 +Ag 5.79299848 1.67482437 12.83189025 +Ag 1.4372958 4.16626392 12.91358034 +Ag 4.34085416 4.17509183 12.79894583 +Ag 7.24155132 4.18594586 12.86159474 +Ag 2.89386869 6.68117422 12.85222611 +Ag 5.79292792 6.68544361 12.85611021 +Ag 8.67769085 6.68392081 12.85863921 +Ag -0.03330112 0.0341938 15.34369069 +Ag 2.84411063 -0.06820791 15.38342371 +Ag 5.81623598 0.03546161 15.33865218 +Ag 1.408008 2.53926752 15.64018475 +Ag 4.36358164 2.49970804 15.24440843 +Ag 7.25141969 2.53832353 15.33819732 +Ag 2.86850029 5.03553336 15.3338848 +Ag 5.70010667 4.98860193 15.24815971 +Ag 8.72109023 5.04366503 15.43196876 +C 7.02698345 5.54399814 17.94864239 +C 5.945944 4.8868827 17.38014838 +C 8.01108917 6.25585965 17.24364903 +H 7.16723772 5.49793144 19.0374741 +H 5.31355766 4.30545092 18.05394836 +C 3.38403413 1.34511494 18.11256363 +C 3.0573227 1.63456456 16.72930431 +H 2.51569546 1.18796983 18.76480745 +H 4.07897849 2.05230279 18.58234668 +H 3.90961287 0.29899435 18.08062794 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 113, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00468067 1.67014395 12.84558087 +Ag 2.8967345 1.65967719 12.88251783 +Ag 5.7865666 1.67519874 12.80455367 +Ag 1.44792006 4.17391652 12.83231255 +Ag 4.34639099 4.17401964 12.82202201 +Ag 7.23671325 4.18100168 12.83802727 +Ag 2.89863239 6.68673941 12.81699121 +Ag 5.80212602 6.6923955 12.87738428 +Ag 8.67219575 6.69092811 12.86460769 +Ag 0.00247613 -0.00033009 15.33024922 +Ag 2.8868401 0.01334488 15.61853987 +Ag 5.80205461 0.02024359 15.25461776 +Ag 1.45263873 2.49895506 15.32156908 +Ag 4.35023707 2.50660127 15.32815659 +Ag 7.23109192 2.50190196 15.31157039 +Ag 2.91427388 5.01732701 15.25782302 +Ag 5.78577927 5.01120557 15.31840363 +Ag 8.68645301 5.00526195 15.24681239 +O 9.90624278 3.27362702 18.19356754 +O 9.09643834 5.26610828 17.69395021 +O 8.5545376 4.33652802 19.6999184 +C 9.11857237 4.33026643 18.61726608 +H 9.89445579 2.5981319 18.88929746 +N 6.79504086 7.80688153 18.80544147 +C 7.39670435 7.18124141 17.95684028 +H 8.23695466 6.21467596 17.90616586 +H 6.86899007 7.62229429 19.80747565 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 114, +label = "CC(C)[Pt] + C=[Pt] <=> CC(C)=[Pt] + C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12228741 1.7717806 12.85189235 +Ag 3.02312549 1.75248456 12.8376822 +Ag 5.93673241 1.74562174 12.93489107 +Ag 1.5787525 4.26577849 12.8639832 +Ag 4.47028195 4.26598096 12.83789708 +Ag 7.37061618 4.25228083 12.86953384 +Ag 3.02539899 6.76601608 12.83424804 +Ag 5.92013071 6.77183631 12.82672344 +Ag 8.82201971 6.77236127 12.86175856 +Ag 0.14993287 0.12723766 15.26176256 +Ag 3.01588487 0.11457289 15.38234875 +Ag 5.92638576 0.08399077 15.3746232 +Ag 1.58628165 2.618926 15.37476514 +Ag 4.45599469 2.62562848 15.28907644 +Ag 7.3685884 2.66353358 15.65150539 +Ag 3.01959719 5.11661729 15.40516889 +Ag 5.91592273 5.13793319 15.30155925 +Ag 8.81551405 5.11911967 15.37916407 +C 8.47314541 2.30169772 18.71370346 +C 6.02374497 2.9153692 18.63538144 +C 7.17641482 2.22824052 17.94362693 +H 8.33113189 1.98545103 19.75836656 +H 8.8404866 3.33483689 18.74570672 +H 9.2607645 1.68564773 18.27293108 +H 5.95468495 2.60861781 19.69024046 +H 6.16459103 4.00306938 18.63190716 +H 5.06274845 2.70654048 18.15674286 +H 6.89381685 1.15024878 17.61467744 +C 6.55857267 -0.42760213 17.41624268 +H 5.77380526 -0.74158496 18.11403468 +H 7.53260734 -0.76693609 17.78600342 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 115, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00171066 1.67283435 12.84901926 +Ag 2.89247558 1.66047206 12.83581283 +Ag 5.79596322 1.67091307 12.85060705 +Ag 1.45019192 4.17636605 12.81068552 +Ag 4.34764759 4.18508776 12.84620434 +Ag 7.23064316 4.17877975 12.85701626 +Ag 2.89725229 6.68312996 12.83701738 +Ag 5.7979071 6.68309619 12.87828473 +Ag 8.67814241 6.69337278 12.84927521 +Ag -0.00083428 0.00289368 15.32975341 +Ag 2.91111598 0.00641728 15.43580271 +Ag 5.80622327 -4.872e-05 15.32302493 +Ag 1.456292 2.50513242 15.30026589 +Ag 4.34076637 2.50498226 15.25620584 +Ag 7.25397498 2.50433988 15.34704516 +Ag 2.8913126 5.01267706 15.33011509 +Ag 5.76869021 5.01302328 15.33708565 +Ag 8.71639065 5.01286655 15.24950169 +O 6.5949983 2.84254612 18.78780969 +N 6.22354191 4.79357079 17.8325235 +N 6.93559501 3.66014419 17.9091721 +H 5.49667317 4.79381464 18.56766735 +N 3.49361202 0.53044092 18.47988968 +C 3.04492263 -0.33009195 17.75825708 +H 2.53595314 -1.51386916 17.80482324 +H 3.6120544 0.57116224 19.48763626 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 116, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02370426 1.68012278 12.88894144 +Ag 2.90405052 1.72370494 12.85074446 +Ag 5.76877338 1.69736011 12.85899238 +Ag 1.40113218 4.19685257 12.79450356 +Ag 4.3342055 4.18575751 12.8528627 +Ag 7.21886611 4.20124482 12.88714608 +Ag 2.89471931 6.71888919 12.82983929 +Ag 5.77772798 6.71088787 12.78582042 +Ag 8.67443737 6.68916671 12.87611072 +Ag -0.01279206 0.04243416 15.45012266 +Ag 2.89173416 0.13463257 15.20852715 +Ag 5.76334853 0.05704118 15.33023704 +Ag 1.40774903 2.58253959 15.30309389 +Ag 4.27149348 2.59205065 15.63907643 +Ag 7.20770814 2.51587131 15.31886001 +Ag 2.75822164 5.06436983 15.16333684 +Ag 5.68202904 5.12135481 15.23238211 +Ag 8.65283841 5.1070602 15.62504842 +C 6.68399482 3.36711976 17.64540032 +C 5.63013994 2.47935298 17.36975987 +C 7.04238393 4.52217966 16.92889809 +H 7.31859778 3.15243934 18.51759976 +H 5.57570515 1.62250326 18.04545373 +N 4.40529746 5.66884672 18.15303948 +C 5.31231521 6.12298978 17.27560531 +H 4.60503003 5.5997022 19.14289318 +H 3.6095705 5.13143635 17.8376662 +H 6.13367834 6.63931697 17.76640711 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 117, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01801776 1.66327901 12.91691392 +Ag 2.89695812 1.66803305 12.79859058 +Ag 5.80580717 1.67689158 12.86601786 +Ag 1.44600737 4.17554622 12.80384603 +Ag 4.34410016 4.17810928 12.82382856 +Ag 7.23717397 4.15366993 12.8750242 +Ag 2.90902421 6.68628359 12.85956683 +Ag 5.77940857 6.68246278 12.86508861 +Ag 8.6820399 6.6784611 12.79239361 +Ag 0.02031771 -0.02728876 15.43614132 +Ag 2.91747813 0.00046257 15.25379455 +Ag 5.78825795 -0.01346107 15.25154318 +Ag 1.46938361 2.5109088 15.25321036 +Ag 4.33820317 2.50780786 15.26811563 +Ag 7.22312892 2.52603002 15.63069572 +Ag 2.89353869 5.00125576 15.31531655 +Ag 5.79578052 4.99699388 15.31860875 +Ag 8.69356313 5.01645407 15.26128708 +C 8.03769497 3.48732914 18.61156464 +C 5.92836471 2.1437526 18.58723097 +C 7.20948066 2.47239805 17.87405535 +H 8.17551856 3.17081618 19.65684272 +H 7.52969474 4.46144556 18.6609192 +H 9.02158909 3.64884592 18.1656681 +H 6.13294893 1.90989697 19.64345921 +H 5.24640011 3.00597897 18.60087169 +H 5.38580869 1.30433082 18.14679954 +H 8.06134038 1.16065304 17.84272061 +O 2.2605266 0.12195307 18.82176969 +C -0.1056428 0.07603059 18.04069614 +C 1.12574531 0.04507179 18.50798309 +H -0.82434685 -0.68817305 18.30265373 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 118, +label = "CC(C)[Pt] + O[Pt] <=> CC(C)=[Pt] + O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01260568 1.67140156 12.84378081 +Ag 2.8969313 1.66453536 12.80582459 +Ag 5.80327234 1.6776154 12.83541334 +Ag 1.44810273 4.17223754 12.8129799 +Ag 4.34514202 4.17302398 12.81641776 +Ag 7.2390229 4.15960287 12.83180497 +Ag 2.90112505 6.68600958 12.82235355 +Ag 5.78631316 6.68095591 12.82044749 +Ag 8.68529703 6.68021934 12.8056894 +Ag 0.02490739 -0.01101786 15.27219883 +Ag 2.91990245 -0.00354312 15.2688549 +Ag 5.79558265 -0.00236337 15.2551749 +Ag 1.47568212 2.51133428 15.25634353 +Ag 4.34926447 2.50298871 15.2632916 +Ag 7.24501286 2.53279418 15.59446332 +Ag 2.90456561 5.00150502 15.27102126 +Ag 5.80598536 4.99910549 15.26958762 +Ag 8.69897657 5.01404494 15.26344572 +C 8.22418437 3.5120487 18.53802343 +C 5.96582483 2.44682533 18.53215747 +C 7.31373524 2.5172709 17.87464376 +H 8.33820651 3.22665581 19.59747381 +H 7.8107467 4.53104287 18.55107192 +H 9.22176969 3.553382 18.09489979 +H 6.10628428 2.19516618 19.59612825 +H 5.44049537 3.41354446 18.52272718 +H 5.30926484 1.69170658 18.09544119 +H 7.95438476 1.22877707 17.69134813 +O -0.25316615 0.17235738 17.63935748 +H 0.58556958 0.19611023 18.12580446 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 119, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> [Pt]C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0098663 1.66774104 12.80566125 +Ag 2.92072204 1.68174116 12.88298873 +Ag 5.77633038 1.65688636 12.83654069 +Ag 1.41285831 4.1872039 12.88093211 +Ag 4.35708824 4.17355858 12.87397913 +Ag 7.23844702 4.19299985 12.8077922 +Ag 2.90678818 6.68262426 12.80169089 +Ag 5.77584929 6.69475781 12.8662892 +Ag 8.69143937 6.68604239 12.87392131 +Ag -0.00048364 0.06244324 15.42867829 +Ag 2.89935034 0.02438208 15.3259655 +Ag 5.83074341 -0.08526986 15.27112402 +Ag 1.49585598 2.49601874 15.33891705 +Ag 4.37825261 2.50585271 15.54175439 +Ag 7.31124219 2.50952894 15.14642382 +Ag 2.87922711 4.96071184 15.2572407 +Ag 5.75754726 5.09951311 15.291624 +Ag 8.70126487 5.00757909 15.54738913 +C 6.40702038 4.20856142 17.63990143 +C 7.30608778 5.21641445 17.25362796 +C 6.07594427 3.07164335 16.87665751 +H 5.90652043 4.30292769 18.61395427 +H 7.35947155 6.06666565 17.93788886 +C 6.23406657 0.54625374 18.23288729 +C 6.84535726 -0.28819189 17.20965775 +H 6.72232474 0.52763442 19.21220779 +H 5.15599991 0.38625684 18.34689634 +H 6.18538631 1.65158518 17.82914595 +H 7.63712017 -0.93853873 17.58814437 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 120, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0226892 1.68322715 12.83740349 +Ag 2.90655273 1.69177028 12.8157653 +Ag 5.81151175 1.69201661 12.83309757 +Ag 1.44832371 4.19750399 12.8199705 +Ag 4.36149137 4.20987753 12.83380079 +Ag 7.23162528 4.20602354 12.84109396 +Ag 2.91220547 6.71535329 12.83978742 +Ag 5.78915333 6.70694762 12.9389003 +Ag 8.69575058 6.70745757 12.8236674 +Ag 0.06241134 0.09169659 15.522939 +Ag 3.00630716 0.10351554 15.29903315 +Ag 5.87535485 0.09021117 15.38342037 +Ag 1.54065992 2.59181809 15.28935467 +Ag 4.41517744 2.57713201 15.27774254 +Ag 7.32543939 2.58277869 15.28355328 +Ag 2.96630826 5.09402356 15.27452361 +Ag 5.897221 5.08564401 15.41243998 +Ag 8.78853885 5.09685085 15.29669784 +N 5.93365503 5.2838993 17.73033252 +C 5.45683228 4.19297708 18.59496839 +H 5.48083337 4.46929756 19.6563531 +H 4.42509936 3.94688407 18.32788411 +H 6.05668334 3.28155484 18.47489177 +H 6.86717724 5.56193815 18.04235496 +O 0.43662321 1.02264065 18.57051713 +C 0.03013165 -0.08044765 17.88825812 +H -0.96622298 -0.33245526 18.27228561 +H 0.82290091 -1.08476593 17.77579417 +H 1.3167899 1.29345627 18.25284229 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 121, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00670137 1.66483488 12.82410646 +Ag 2.8835046 1.67365401 12.80814296 +Ag 5.78151367 1.67168448 12.81597571 +Ag 1.45120589 4.19085493 12.83241725 +Ag 4.33148567 4.18855075 12.84320572 +Ag 7.220075 4.1854919 12.81893074 +Ag 2.89049192 6.68273074 12.83041551 +Ag 5.77434594 6.68494181 12.83905257 +Ag 8.67775242 6.69062774 12.81720674 +Ag -0.00768702 0.07240577 15.32065172 +Ag 2.88540402 0.01839185 15.26774067 +Ag 5.76001101 0.02052323 15.27875418 +Ag 1.43815132 2.51498318 15.26363161 +Ag 4.31943991 2.50510511 15.26020173 +Ag 7.21649714 2.52296582 15.26409619 +Ag 2.81494658 4.99019868 15.38633436 +Ag 5.8191333 5.00326667 15.39358803 +Ag 8.65219966 5.02638202 15.27289833 +O 5.52414914 4.07976986 18.49512114 +C 5.59758196 5.21150804 17.75786513 +H 6.37614568 5.84163581 18.19907322 +H 4.53409259 5.77294745 17.4432404 +H 4.81287879 3.51449965 18.14272158 +N 3.40032326 6.43871927 16.96333427 +H 2.76085405 6.87036308 17.63999831 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 122, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0187201 1.65364078 12.77723825 +Ag 2.89419768 1.67174041 12.84026924 +Ag 5.76933754 1.65346911 12.77688522 +Ag 1.43632138 4.18905831 12.87350201 +Ag 4.35313867 4.18930696 12.87293593 +Ag 7.23593932 4.20911683 12.75365023 +Ag 2.89424871 6.69681923 12.87936088 +Ag 5.77022169 6.67965796 12.96351006 +Ag 8.70053998 6.67937349 12.96198909 +Ag 0.044437 0.00810185 15.48743125 +Ag 2.89379737 0.03308273 15.34790991 +Ag 5.74311342 0.00699066 15.48207241 +Ag 1.46087223 2.52835663 15.3278575 +Ag 4.32698806 2.52837556 15.32693454 +Ag 7.23482222 2.50826639 15.01870806 +Ag 2.89402358 5.03554445 15.33074342 +Ag 5.77102374 5.02346717 15.54275476 +Ag 8.69937342 5.02301786 15.54200447 +C 7.23506674 3.18291829 17.91829595 +C 7.23601048 3.56668342 19.22332872 +C 7.23542797 3.89374134 16.73429199 +H 7.2338318 2.02290587 17.70647089 +H 7.23759786 4.61396165 19.50299598 +H 7.23528171 2.83012555 20.01595557 +N 7.23328499 0.46928952 17.0243714 +H 7.23234381 -0.27867937 17.72967425 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 123, +label = "OC[Pt] + ON=[Pt] <=> OC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00268157 1.66312282 12.78558072 +Ag 2.90186696 1.65716792 12.81759379 +Ag 5.79423425 1.667542 12.80866327 +Ag 1.46303991 4.17480406 12.82074518 +Ag 4.36026794 4.18494592 12.83887295 +Ag 7.2332481 4.17113574 12.8352177 +Ag 2.902068 6.67035317 12.8184785 +Ag 5.80643965 6.67010042 12.83862253 +Ag 8.68756937 6.67343199 12.80745826 +Ag 0.01154847 0.00193006 15.25505178 +Ag 2.91789076 -0.0116404 15.34573249 +Ag 5.78145262 0.00050297 15.26277557 +Ag 1.43777382 2.47762105 15.23700288 +Ag 4.34712611 2.4786027 15.27144225 +Ag 7.24903276 2.46889146 15.2559753 +Ag 2.88991622 5.01373732 15.27979473 +Ag 5.83018745 4.98914315 15.41429114 +Ag 8.6872986 5.00903739 15.26020188 +O 6.1983948 4.11498823 18.47849515 +C 5.67533889 5.08505118 17.68427875 +H 5.96951825 6.04284342 18.11675376 +H 4.41759153 5.02026496 17.63545807 +H 5.92906175 3.24740131 18.16039269 +O 2.25572158 5.48407261 18.38071399 +N 3.07803715 4.7928761 17.53740774 +H 1.93300518 6.29602696 17.93254872 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 124, +label = "N[Pt] + O=C=C=[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.06732672 1.6956037 12.89498239 +Ag 3.00928354 1.6568976 12.97196478 +Ag 5.87027806 1.68756865 12.8416047 +Ag 1.51821347 4.17764707 12.83228774 +Ag 4.40835564 4.17222126 12.79192598 +Ag 7.31933931 4.18340257 12.82813996 +Ag 2.97858072 6.69571259 12.83649293 +Ag 5.8729285 6.71053892 12.83536322 +Ag 8.75234011 6.69972838 12.8341589 +Ag 0.10266859 -0.00849757 15.35377362 +Ag 2.99469174 -0.04638158 15.77742729 +Ag 5.87377317 -0.01499896 15.25960264 +Ag 1.57789365 2.44262281 15.37716141 +Ag 4.4344929 2.48888672 15.50919858 +Ag 7.36343305 2.42694401 15.40423703 +Ag 2.96889693 4.98818385 15.27341859 +Ag 5.75503911 5.03598014 15.14873835 +Ag 8.830035 4.96918578 15.27454285 +N 6.21597505 3.61455074 16.8682917 +H 5.69913812 3.24399629 17.67293541 +H 7.02503323 4.68131805 17.19951992 +O 9.097334 6.37488919 19.18760417 +C 8.5162166 6.06783531 18.20379057 +C 7.83345473 5.71330854 17.13694133 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 125, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00620394 1.67564638 12.87388017 +Ag 2.90138821 1.68727626 12.80154483 +Ag 5.79765935 1.68664991 12.83562138 +Ag 1.44933251 4.19291171 12.80194131 +Ag 4.36418861 4.20074848 12.86919143 +Ag 7.234842 4.20308031 12.87205018 +Ag 2.91597181 6.70839386 12.86811047 +Ag 5.78402293 6.68799471 12.89764777 +Ag 8.68860838 6.69009596 12.81374453 +Ag 0.01519388 0.09395116 15.42022509 +Ag 2.95110523 0.07547128 15.24767559 +Ag 5.80774416 0.061045 15.31941551 +Ag 1.49227242 2.5836167 15.28483571 +Ag 4.36962008 2.55822962 15.32167264 +Ag 7.25849635 2.58236754 15.32619381 +Ag 2.9095414 5.06567314 15.26802012 +Ag 5.83441415 5.05362399 15.51515583 +Ag 8.72605383 5.07326271 15.33285969 +C 5.30661349 4.20463611 18.63120044 +C 5.98699445 5.20957704 17.73563045 +H 5.7940206 3.22160657 18.62151154 +H 4.25370679 4.05526256 18.37836951 +H 5.35835406 4.55067329 19.67614897 +H 7.02853607 5.355081 18.05021142 +H 5.31301984 6.40897307 17.69920189 +N 0.34688725 0.00135457 17.73660318 +C -0.78160295 0.00798047 18.67939752 +H -1.35829616 0.93658984 18.60893995 +H -1.45453183 -0.81735506 18.43714464 +H -0.45280576 -0.10344846 19.71968438 +H 1.02368936 0.71144229 18.02178985 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 126, +label = "NC[Pt] + O=C=C=[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00599719 1.65431666 12.85158292 +Ag 2.88879407 1.66704808 12.80104787 +Ag 5.7907775 1.66616071 12.80774163 +Ag 1.46137681 4.18714777 12.87901499 +Ag 4.33517153 4.19233795 12.87584693 +Ag 7.2330335 4.18104963 12.8090097 +Ag 2.89423348 6.68019229 12.84819374 +Ag 5.78288904 6.68068963 12.87523199 +Ag 8.68581151 6.6805647 12.84387667 +Ag 0.01413761 0.01898574 15.35018406 +Ag 2.90134456 0.00277244 15.32746263 +Ag 5.76790738 0.01117866 15.30137501 +Ag 1.45277058 2.50429144 15.32217063 +Ag 4.32631003 2.49193487 15.24979915 +Ag 7.23896491 2.50009792 15.24719796 +Ag 2.84197221 5.00435746 15.43864425 +Ag 5.84080786 4.9676232 15.36163046 +Ag 8.67111337 5.00801785 15.32560413 +N 5.59356245 3.86281539 18.56403235 +C 5.66083096 5.00978723 17.90400526 +H 6.39753098 5.6835877 18.35283731 +H 4.53158384 5.65522026 17.48588426 +H 6.19201003 3.61757414 19.34403998 +H 4.98021287 3.12084046 18.24751336 +O -2.04308525 0.29336361 18.84116908 +C -1.50006766 -0.37250754 18.01154991 +C -0.87256957 -1.10629673 17.12909337 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 127, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0367261 1.63080729 12.91348981 +Ag 2.85625353 1.63907848 12.81552315 +Ag 5.75709371 1.64560234 12.83767829 +Ag 1.40916299 4.14128097 12.83132959 +Ag 4.31087278 4.161368 12.84450261 +Ag 7.20510605 4.14754729 12.84243226 +Ag 2.85974036 6.66487824 12.84473048 +Ag 5.74512643 6.64438765 12.8439687 +Ag 8.64866711 6.64288278 12.84154969 +Ag -0.1740985 0.02782825 15.38337058 +Ag 2.75857189 0.02778455 15.2762528 +Ag 5.62321357 0.01238147 15.37097045 +Ag 1.29596589 2.53170905 15.38810516 +Ag 4.18175801 2.50755311 15.28003366 +Ag 7.07201538 2.53193365 15.36896544 +Ag 2.72240678 5.01730627 15.29410645 +Ag 5.64953961 4.99955018 15.40556689 +Ag 8.53011264 5.02605108 15.38096595 +C 5.47111734 3.88170291 18.50345902 +C 5.99417723 4.98721989 17.62561414 +H 6.10244529 2.9845169 18.52013706 +H 4.45015444 3.57780739 18.25799225 +H 5.46418657 4.25527374 19.54126015 +H 7.03160556 5.2283072 17.88708418 +H 5.17603848 6.18309703 17.63812541 +O 0.26273327 -0.32581294 17.6846478 +H -0.52187042 -0.43352268 18.24448792 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 128, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01968959 1.68263809 12.87620417 +Ag 2.89280427 1.67703069 12.80759025 +Ag 5.79323583 1.68420496 12.87332984 +Ag 1.44272245 4.17803541 12.85093561 +Ag 4.34235377 4.17794552 12.86956858 +Ag 7.23378819 4.18020183 12.85466098 +Ag 2.89472714 6.68386048 12.81431044 +Ag 5.78126467 6.67486929 12.84715773 +Ag 8.68074125 6.68177538 12.82296432 +Ag -0.01764574 0.00158927 15.32982573 +Ag 2.87520616 -0.00913455 15.24901125 +Ag 5.78966449 -0.00676706 15.28360572 +Ag 1.42801311 2.49872631 15.32350605 +Ag 4.26488838 2.46131959 15.32776697 +Ag 7.24348653 2.52176244 15.44148838 +Ag 2.87847294 5.02073388 15.33140299 +Ag 5.76900383 5.01860384 15.34280857 +Ag 8.69692885 5.02492004 15.3327535 +C 7.42345318 5.63126833 18.98862892 +C 7.05952558 4.73019666 18.07232836 +C 6.6540104 3.85576117 17.22033698 +H 6.92190739 6.59149418 19.04868252 +H 8.19866125 5.41920868 19.71542914 +H 5.52436429 3.01647981 17.5034542 +N 4.40506434 1.67352044 18.60059432 +N 4.43472908 2.65818696 17.75777843 +H 5.02251929 0.86027437 18.5414327 +H 3.69805541 1.65103706 19.32952828 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 129, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00829565 1.66166053 12.85332048 +Ag 2.89100347 1.67033583 12.82599102 +Ag 5.78985479 1.66796807 12.83096674 +Ag 1.4482667 4.17534374 12.83476233 +Ag 4.35424209 4.18200396 12.87183681 +Ag 7.2337637 4.18209595 12.85238955 +Ag 2.90365888 6.68416233 12.8675468 +Ag 5.78149297 6.67299611 12.87417105 +Ag 8.68572663 6.67895042 12.82225301 +Ag -0.00844783 0.00355948 15.34484812 +Ag 2.91194414 -0.00335717 15.26586484 +Ag 5.77568079 -0.00737038 15.33583017 +Ag 1.46012132 2.51188899 15.33699688 +Ag 4.33473559 2.48441959 15.3198338 +Ag 7.23825431 2.49067777 15.26803423 +Ag 2.89087455 4.98980316 15.32652958 +Ag 5.82909343 4.95408243 15.41865279 +Ag 8.70300025 5.00934422 15.32581633 +N 5.49463972 4.23879239 18.60727551 +C 5.95421664 5.23643579 17.82402657 +H 6.94677279 5.56390877 18.13617683 +H 5.24281119 6.18343988 17.59733095 +H 6.07221677 3.78415405 19.29894408 +H 4.61817072 3.78577995 18.3938128 +C 0.00844132 1.63108714 19.57712442 +C 0.14285171 0.84417101 18.50342598 +C 0.28875799 0.06532303 17.49981358 +H 0.78781015 2.32853995 19.86600818 +H -0.86672964 1.57835877 20.21640685 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 130, +label = "CCC#[Pt] + N=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00999494 1.67594416 12.83605579 +Ag 2.87077785 1.65647492 12.82315229 +Ag 5.7917443 1.65853993 12.81017686 +Ag 1.41827133 4.16138139 12.94803303 +Ag 4.33721253 4.1793551 12.80910162 +Ag 7.24272206 4.17818543 12.81212106 +Ag 2.89393125 6.67996102 12.79881229 +Ag 5.79865748 6.67962819 12.83188075 +Ag 8.65810206 6.65964446 12.94163556 +Ag 0.01799806 0.00420207 15.26740419 +Ag 2.92442203 -0.00635233 15.53943229 +Ag 5.81941773 -0.02874477 15.26590938 +Ag 1.45264934 2.53108616 15.63368068 +Ag 4.35090582 2.50679511 15.13594317 +Ag 7.28632991 2.4685186 15.27285558 +Ag 2.89173848 5.03971632 15.26683362 +Ag 5.79142416 5.05684583 15.27629385 +Ag 8.68886811 5.01088389 15.64681612 +C 6.67363557 3.82520791 18.14406943 +C 4.79671858 2.75554688 18.06750876 +C 6.98722039 4.00799867 16.81262195 +H 7.20581729 3.07002693 18.72540959 +H 6.30207926 4.66528852 18.73350485 +H 4.52271939 2.59958855 19.10435804 +H 5.30868451 1.96413501 17.55855234 +H 4.36998389 3.59507176 17.55635519 +N 2.99585932 1.69652311 17.04243911 +H 2.47672516 1.36322373 17.86584902 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 131, +label = "CC(C)[Pt] + C=C[Pt] <=> CC(C)=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02011888 1.6634682 12.90791747 +Ag 2.89187685 1.66645672 12.80378288 +Ag 5.79987294 1.67860867 12.85861947 +Ag 1.44298969 4.17631003 12.80806812 +Ag 4.34244851 4.18040771 12.81881216 +Ag 7.23467585 4.15747588 12.87181861 +Ag 2.90760142 6.68829888 12.86288096 +Ag 5.77704814 6.69140186 12.86581444 +Ag 8.67809998 6.68360551 12.80102223 +Ag 0.01337054 -0.01132664 15.48912399 +Ag 2.90295563 0.00508571 15.29759223 +Ag 5.78250599 -0.0046509 15.25279205 +Ag 1.45204347 2.51180119 15.26059467 +Ag 4.32145234 2.5120352 15.26268741 +Ag 7.19761528 2.55180045 15.5564508 +Ag 2.88566992 5.00740697 15.30657688 +Ag 5.78086967 5.01829163 15.29154377 +Ag 8.68965971 5.02631862 15.2703227 +C 8.08695241 3.30443504 18.62724865 +C 6.02879982 1.88175843 18.57676704 +C 7.29591699 2.27601647 17.86104547 +H 8.1955453 3.01801798 19.68382346 +H 7.55238139 4.26365603 18.62130841 +H 9.07853304 3.48045112 18.20456951 +H 6.22256165 1.64783436 19.63347953 +H 5.32173702 2.72163419 18.56861759 +H 5.52568206 1.02903284 18.11527637 +H 8.01110281 1.22294388 17.65230808 +C -0.38187103 -0.89113063 18.67419711 +C 0.13681995 0.18009578 18.05659936 +H 0.19714911 -1.47229004 19.39213734 +H -1.38677554 -1.25229752 18.47662509 +H 1.12250408 0.55895628 18.31783856 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 132, +label = "CC[Pt] + [Pt] <=> CC=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00176736 1.51976831 12.84960703 +Ag 2.88515151 1.52698737 12.83054391 +Ag 5.79360522 1.51847787 12.84321196 +Ag 1.43651002 4.02406289 12.83809114 +Ag 4.34840525 4.0334543 12.84953608 +Ag 7.2182924 4.03472869 12.93644828 +Ag 2.89548059 6.53340685 12.84847783 +Ag 5.77798639 6.52500578 12.85526342 +Ag 8.68633411 6.52869859 12.84239489 +Ag -0.02953104 -0.14710898 15.37730771 +Ag 2.89831769 -0.15987606 15.27821495 +Ag 5.78463544 -0.17305317 15.39158597 +Ag 1.45318537 2.3307142 15.39145941 +Ag 4.3358622 2.32400295 15.28250623 +Ag 7.2406113 2.32343962 15.38789222 +Ag 2.87632516 4.83870233 15.29849596 +Ag 5.80286471 4.82557759 15.47794498 +Ag 8.69099235 4.83965875 15.39168111 +C 5.50436615 4.03345131 18.65360315 +C 5.83324711 5.10818016 17.66192902 +H 4.64156234 3.4281751 18.36458995 +H 5.33702594 4.44543209 19.65744951 +H 6.36439387 3.35420807 18.75303769 +H 6.6277498 5.76910256 18.03529821 +H 4.7488425 6.20599222 17.72044244 +H 4.26355127 6.87826345 17.77104841 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 133, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00660292 1.67457468 12.82869096 +Ag 2.90057748 1.6612956 12.80043348 +Ag 5.81559511 1.67104062 12.82754654 +Ag 1.47080444 4.17161651 12.8090493 +Ag 4.37149536 4.18753899 12.82214085 +Ag 7.24592106 4.17450828 12.82253988 +Ag 2.89912671 6.69549776 12.83500493 +Ag 5.82524747 6.6632833 12.94471276 +Ag 8.69936614 6.69962002 12.83448758 +Ag 0.0282358 0.00919965 15.29011289 +Ag 2.90659817 0.02544404 15.39029349 +Ag 5.87548039 -0.02042925 15.4008891 +Ag 1.45341164 2.52221042 15.26746416 +Ag 4.31496111 2.52155529 15.16382212 +Ag 7.26977912 2.52143367 15.38927991 +Ag 2.92551935 5.02212012 15.26347891 +Ag 5.82765539 5.02057665 15.5365686 +Ag 8.72833904 5.03514211 15.19091355 +C 5.49084086 3.13720984 18.0942898 +C 6.48789559 3.76664564 17.24188177 +H 5.81030882 2.955055 19.12571999 +H 4.50866675 3.6247697 18.0798778 +H 5.17812718 2.10588795 17.61362001 +H 7.45681907 3.9177124 17.72207186 +N 4.4760204 0.73294094 16.92543149 +C 4.11890129 0.14257501 18.22057869 +H 4.99570868 0.06407759 18.88008198 +H 3.3731479 0.76780093 18.73515517 +H 3.68390906 -0.86037422 18.13329926 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 134, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.41703e-13,'m^2/(molecule*s)'), n=1.50847, Ea=(300.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07864, dn = +|- 0.0097526, dEa = +|- 0.0614216 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00887816 1.67755487 12.81886297 +Ag 2.90993902 1.67989327 12.8263715 +Ag 5.79572141 1.67711452 12.83659413 +Ag 1.44960727 4.17375772 12.81583265 +Ag 4.35066352 4.17376446 12.83343575 +Ag 7.23567187 4.16940469 12.83848137 +Ag 2.89977782 6.68457833 12.81515451 +Ag 5.78891862 6.66607666 12.82758156 +Ag 8.68351595 6.68637832 12.81223404 +Ag 0.00558235 0.00118511 15.266718 +Ag 2.89953791 -0.00175542 15.26582176 +Ag 5.78543026 -0.0172607 15.26423266 +Ag 1.45235496 2.50416224 15.26427818 +Ag 4.25939138 2.45680645 15.37969074 +Ag 7.31924104 2.45616281 15.38063921 +Ag 2.89754674 5.01442258 15.26666916 +Ag 5.79938459 5.10433547 15.38454329 +Ag 8.70089446 5.03097895 15.2637864 +O 6.93424145 1.26370793 18.1181306 +O 5.71342537 3.37919624 16.72138307 +O 8.15972397 3.18698809 18.23634562 +C 7.50474779 2.39042268 17.61900554 +H 7.07238627 1.26816367 19.08821037 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 135, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01589321 1.6847663 12.87395798 +Ag 2.90088804 1.68792381 12.83169933 +Ag 5.78788265 1.66987342 12.86732965 +Ag 1.4498172 4.18152842 12.81896706 +Ag 4.34192888 4.18277348 12.8535271 +Ag 7.22764779 4.1801068 12.82673884 +Ag 2.87803 6.70207854 12.88007298 +Ag 5.78361729 6.68611849 12.81068412 +Ag 8.6878712 6.69290115 12.8246963 +Ag -0.00648299 0.02350007 15.33041355 +Ag 2.87354301 0.03376885 15.24760732 +Ag 5.74140897 -0.02413348 15.44059579 +Ag 1.45688571 2.52663605 15.33312833 +Ag 4.33328971 2.54280376 15.35199988 +Ag 7.25948621 2.54984882 15.34135968 +Ag 2.88093931 5.03241602 15.3294685 +Ag 5.7835953 5.07576883 15.32504151 +Ag 8.68248514 5.0201581 15.24988186 +C 5.97773534 5.06411932 18.89222997 +C 6.01408774 4.04642052 18.03209522 +C 6.07838969 3.06038939 17.19903637 +H 6.79755208 5.24800573 19.57923054 +H 5.10735873 5.70652932 18.97276203 +H 5.86444966 1.86455488 17.64551717 +O 4.49823676 0.17187558 18.40466196 +C 5.40921808 0.53627525 17.55302579 +H 3.85060315 -0.48502739 18.06443931 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 136, +label = "CC(C)[Pt] + O=[Pt] <=> CC(C)=[Pt] + O[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.13128491 1.74657825 12.85338464 +Ag 2.78165025 1.7367434 12.84655122 +Ag 5.68019656 1.75033277 12.90671133 +Ag 1.32502455 4.24108565 12.83859882 +Ag 4.2169262 4.24870892 12.8511424 +Ag 7.11279867 4.23054587 12.91184351 +Ag 2.77836995 6.75705975 12.8376743 +Ag 5.67542711 6.7474864 12.84607958 +Ag 8.54819342 6.76099305 12.83325508 +Ag -0.16882976 0.02384753 15.27255059 +Ag 2.76599846 0.07463138 15.52427961 +Ag 5.63315054 0.06587211 15.30591965 +Ag 1.3426039 2.64231874 15.27282149 +Ag 4.22057176 2.59981474 15.37327456 +Ag 7.09435319 2.58739948 15.65126144 +Ag 2.75604023 5.09401419 15.37969475 +Ag 5.64783649 5.07142076 15.37449381 +Ag 8.54776765 5.11524615 15.31150994 +C 7.97441139 3.52495146 18.64537185 +C 6.72531077 1.35955901 18.64972699 +C 7.63261875 2.27753543 17.88715295 +H 7.07954465 4.1359355 18.83227237 +H 8.71428248 4.15032021 18.14060608 +H 8.36847596 3.25860398 19.63878074 +H 6.55371034 0.40428778 18.14852383 +H 7.15444492 1.15486474 19.64339632 +H 5.74808368 1.82807491 18.83536349 +H 8.72523374 1.64640491 17.34162426 +O 9.68469152 1.09362728 16.88667788 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 137, +label = "CCC[Pt] + O=[Pt] <=> CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00271817 1.66932889 12.81851697 +Ag 2.8932947 1.67718091 12.81093149 +Ag 5.79227857 1.6551336 12.84161129 +Ag 1.45204288 4.18449275 12.81710805 +Ag 4.3533434 4.18216004 12.83464376 +Ag 7.21961643 4.19095384 12.82572982 +Ag 2.89404945 6.68899467 12.83416937 +Ag 5.79636211 6.67823442 12.83419651 +Ag 8.70412457 6.69603416 12.83924834 +Ag 0.02901616 0.06226942 15.25601206 +Ag 2.93177721 0.01894953 15.26295615 +Ag 5.79240103 0.0106824 15.64225591 +Ag 1.45589424 2.50942046 15.26326128 +Ag 4.35665828 2.49106639 15.26891111 +Ag 7.23263552 2.52776321 15.27235086 +Ag 2.86351366 4.97217661 15.25455174 +Ag 5.81859322 5.01490696 15.5375833 +Ag 8.67802283 5.02171865 15.26371548 +C 6.26222071 6.06629808 18.62088121 +C 7.59449326 5.3830307 18.99742768 +C 5.36136914 5.28348813 17.71858553 +H 5.69650269 6.21691945 19.55802332 +H 6.46549743 7.06592786 18.21662134 +H 7.42882157 4.3689706 19.37087795 +H 8.1164791 5.9567849 19.76756549 +H 8.25278988 5.31760091 18.1258451 +H 5.12236491 4.30890122 18.16636346 +H 4.19634682 5.95661782 17.29389019 +O 3.23727283 6.49265534 16.89346902 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 138, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.06875065 1.70434363 12.84638229 +Ag 2.8202753 1.72568665 12.82354479 +Ag 5.719745 1.71312436 12.83308508 +Ag 1.37688091 4.23414896 12.82980067 +Ag 4.27351571 4.23224449 12.827504 +Ag 7.17100703 4.21125334 12.82785335 +Ag 2.82585937 6.7369373 12.93927965 +Ag 5.70493385 6.74707254 12.83342151 +Ag 8.62358146 6.74648532 12.83341549 +Ag 0.02798218 0.03361527 15.62424545 +Ag 2.82450471 0.08846143 15.2851447 +Ag 5.64237738 0.05888457 15.40502471 +Ag 1.39520832 2.59309662 15.28475679 +Ag 4.25229248 2.60932727 15.27979165 +Ag 7.17266712 2.64788649 15.28356627 +Ag 2.82293758 5.10213873 15.39678672 +Ag 5.72066694 5.11083462 15.26912021 +Ag 8.61928982 5.09738213 15.28520635 +C 5.57194303 2.76882997 19.07888379 +C 8.11783232 3.17457416 18.89834157 +C 6.96672459 2.58958868 18.62048307 +H 5.24924687 1.96335492 19.73604474 +H 4.87407229 2.79853275 18.24224241 +H 5.48077219 3.70801873 19.63101087 +H 8.14996271 4.00747038 19.58521474 +H 9.05514335 2.89805021 18.4268817 +N 7.10694845 0.98862277 16.7264718 +H 7.08348982 1.27491663 17.78769488 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 139, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01557885 1.72734253 12.82387858 +Ag 2.88457965 1.72065789 12.83397862 +Ag 5.77614897 1.70167766 12.9445219 +Ag 1.4293597 4.23375731 12.80728336 +Ag 4.33534076 4.21323103 12.82692064 +Ag 7.21530773 4.23370542 12.86053219 +Ag 2.87696069 6.75097284 12.80827382 +Ag 5.78579873 6.73043153 12.84720877 +Ag 8.67902455 6.73283672 12.85318084 +Ag 0.00121387 0.16457012 15.27303744 +Ag 2.96522964 0.14849074 15.36496235 +Ag 5.74344359 0.13501984 16.17422175 +Ag 1.43886743 2.6142713 15.2716792 +Ag 4.34979902 2.61122026 15.39885801 +Ag 7.21877854 2.61576654 15.37800987 +Ag 2.81776327 5.09790017 15.16688525 +Ag 5.81161253 5.13839045 15.36166072 +Ag 8.67062195 5.14585483 15.37184711 +C 6.20385206 3.6880354 19.46930104 +C 5.66010456 4.38912998 18.47410838 +C 5.1868805 5.02904905 17.47363309 +H 7.0346499 4.07622971 20.04907717 +H 5.83882141 2.69838838 19.7238659 +H 4.15562431 5.84832874 17.30477606 +N -1.12690971 -0.96110137 16.72292113 +""", +metal = "Ag", +facet = "111", +) +entry( +index = 140, +label = "CC(C)[Pt] + N[Pt] <=> CC(C)=[Pt] + N + vacantX", +duplicate = True, +kinetics = None, +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02508611 1.65489278 12.93329513 +Ag 2.89157147 1.66004113 12.80735757 +Ag 5.79962321 1.67496499 12.83364753 +Ag 1.4437904 4.16753228 12.81044989 +Ag 4.33945803 4.1686067 12.81591534 +Ag 7.23304922 4.15252069 12.83221859 +Ag 2.9001773 6.68045766 12.82479494 +Ag 5.77359654 6.68214066 12.82939072 +Ag 8.67765986 6.67279618 12.79887963 +Ag 0.01269618 -0.04372916 15.37845889 +Ag 2.9104233 -0.01110974 15.26218802 +Ag 5.77907184 -0.01099137 15.23576447 +Ag 1.47160078 2.50181605 15.26589925 +Ag 4.33995643 2.49539157 15.26617144 +Ag 7.23257332 2.52343352 15.61414285 +Ag 2.89392778 4.98547138 15.26988033 +Ag 5.79739177 4.98757402 15.26772939 +Ag 8.69007751 5.00363177 15.26082652 +C 8.4254193 3.2874099 18.53314586 +C 6.01553689 2.62376558 18.59567258 +C 7.33884663 2.45885874 17.8992124 +H 8.48078787 3.05911894 19.61001367 +H 8.22196287 4.3654893 18.46419431 +H 9.41179051 3.10387695 18.09779518 +H 6.12918908 2.38459802 19.66529948 +H 5.65831361 3.66364483 18.55745868 +H 5.22882605 1.98576319 18.18525527 +H 7.79240345 1.16065127 17.74486557 +N 8.30705045 -0.00763483 17.65288575 +H 7.6458545 -0.70542117 17.9983905 +H 9.15031187 -0.10294897 18.22141035 +""", +metal = "Ag", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..0a6f23e08b --- /dev/null +++ b/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,1387 @@ +vacantX +1 X u0 p0 c0 + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +COCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +OO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +O=CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..6d90132f54 --- /dev/null +++ b/input/kinetics/libraries/Incite_Cu111_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,30437 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Cu111_foundation_BEEF_vdW" +shortDesc = u"INCITE Cu111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Cu111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +entry( +index = 0, +label = "CCC[Pt] + CC(C)=[Pt] <=> CCC=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45294e-19,'m^2/(molecule*s)'), n=2.18947, Ea=(62.4377,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02098, dn = +|- 0.00267491, dEa = +|- 0.0168465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *3 C u0 p0 c0 {12,S} {20,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {14,D} + +55 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00274921 1.44729474 12.21929592 +Cu 2.56349842 1.45373369 12.1899185 +Cu 5.14628697 1.46646176 12.20444462 +Cu 1.28315347 3.68103221 12.19760023 +Cu 3.86527724 3.70204858 12.21929494 +Cu 6.40773309 3.69434681 12.2367615 +Cu 2.58421909 5.92458485 12.22928038 +Cu 5.11545424 5.9014762 12.2831513 +Cu 7.70453601 5.89916336 12.20243295 +Cu -0.03552504 0.03024459 14.63507651 +Cu 2.59147475 -0.0482134 14.28454473 +Cu 5.13000513 -0.06293722 14.29722076 +Cu 1.30073346 2.17635731 14.28465486 +Cu 3.84539363 2.14831562 14.26829213 +Cu 6.41504452 2.17264611 14.32214655 +Cu 2.55914978 4.39395661 14.28161141 +Cu 5.14350552 4.36938168 14.46681458 +Cu 7.7255642 4.38564874 14.30804096 +C 4.55797964 3.36601086 17.37227316 +C 5.01335728 3.42316573 18.83510094 +C 5.29044945 4.27537826 16.41894771 +H 4.66092265 2.33959192 16.9915298 +H 3.47731646 3.55270938 17.29382635 +H 4.43438032 2.73295386 19.45559978 +H 4.8928495 4.42773209 19.24885624 +H 6.06939545 3.15089989 18.92071985 +H 6.18939947 4.70940244 16.87954752 +H 4.46994531 5.69912749 16.5313087 +C 1.01351708 0.97699069 17.45339581 +C -1.19402011 -0.24483426 17.53777939 +C 0.07120939 0.01935668 16.73983061 +H 0.62516635 2.00301988 17.42013388 +H 2.00793218 0.99376819 16.99893841 +H 1.12351857 0.71330577 18.51707685 +H -0.95667749 -0.5505477 18.56942847 +H -1.82963139 -1.00998513 17.08630107 +H -1.79335379 0.66723266 17.6173464 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 1, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.37381e-16,'m^2/(molecule*s)'), n=1.48035, Ea=(64.6936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03807, dn = +|- 0.00481417, dEa = +|- 0.0303195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01624925 1.40208484 12.23854215 +Cu 2.57946569 1.40228596 12.22812889 +Cu 5.13912481 1.41576015 12.20705525 +Cu 1.28277915 3.62503346 12.19209059 +Cu 3.87043368 3.63653258 12.23183355 +Cu 6.40357249 3.63549029 12.23880391 +Cu 2.58073821 5.85676011 12.207193 +Cu 5.13684131 5.84834305 12.20289462 +Cu 7.69675789 5.85683518 12.20464296 +Cu -0.03151807 -0.17770462 14.34200749 +Cu 2.60054926 -0.17755886 14.32685142 +Cu 5.13857739 -0.15123788 14.28544903 +Cu 1.28160308 2.07505619 14.29888942 +Cu 3.79280936 2.06047698 14.35811626 +Cu 6.47785251 2.05875979 14.38935139 +Cu 2.53954618 4.29524104 14.29393013 +Cu 5.13716291 4.32342938 14.80195963 +Cu 7.73678783 4.29477816 14.29549999 +N 5.1191012 2.54709576 15.64688417 +C 5.08238153 2.28257989 17.08829352 +H 5.96564751 2.70114684 17.58625876 +H 4.18619553 2.72083188 17.54437568 +H 5.06450924 1.20692167 17.29748427 +O 5.22930323 7.10947676 18.11427214 +C 5.19657124 6.46870963 17.09416494 +C 5.14845905 6.16048022 15.78558859 +H 5.20484922 5.22344001 17.03200479 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 2, +label = "[Pt]CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000423113,'m^2/(molecule*s)'), n=-0.909594, Ea=(48.5439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07089, dn = +|- 0.00882448, dEa = +|- 0.0555764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.10150108 1.50534509 12.29200791 +Cu 2.50651429 1.53880767 12.22398559 +Cu 5.07084561 1.53291909 12.24542336 +Cu 1.23781898 3.7524485 12.22757149 +Cu 3.78465395 3.7450163 12.23046281 +Cu 6.36243424 3.74133751 12.20705163 +Cu 2.51383293 5.97240811 12.23333891 +Cu 5.07251517 5.96794932 12.2144206 +Cu 7.6499709 5.98452142 12.20145589 +Cu -0.02425035 0.1075045 14.45452559 +Cu 2.54777519 0.07689604 14.28693553 +Cu 5.06613386 0.05349963 14.32378661 +Cu 1.22447248 2.28054114 14.30371097 +Cu 3.80411306 2.26215901 14.46393406 +Cu 6.32988064 2.28231798 14.47673219 +Cu 2.42244895 4.50531521 14.40806423 +Cu 5.15592824 4.53054005 14.28933201 +Cu 7.65759705 4.51457888 14.27387603 +C 4.50729298 2.73687958 17.35496051 +C 5.97604715 2.8139887 17.10022194 +C 4.98978799 3.16121682 15.94802809 +H 4.05931461 1.75535297 17.48940979 +H 4.03857216 3.52373239 17.9428343 +H 6.55672453 3.63825815 17.51468842 +H 6.51701503 1.86910395 17.08661404 +O 11.27413643 5.35829871 15.74385791 +H 12.08865254 4.40736727 15.97526203 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 3, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.68731e-12,'m^2/(molecule*s)'), n=0.644823, Ea=(101.558,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01456, dn = +|- 0.00186229, dEa = +|- 0.0117286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00103983 1.42455166 12.21328596 +Cu 2.56602318 1.42577195 12.21494622 +Cu 5.13818393 1.43202019 12.20492107 +Cu 1.28312322 3.67748218 12.18821867 +Cu 3.8497878 3.67058171 12.20202557 +Cu 6.42486671 3.67076569 12.19937371 +Cu 2.58520172 5.90879328 12.24313589 +Cu 5.1360995 5.89418566 12.26090664 +Cu 7.6890801 5.90848905 12.24258466 +Cu -0.02679779 -0.05860033 14.46689087 +Cu 2.58545847 -0.07000836 14.45003344 +Cu 5.13482219 -0.06852312 14.32578502 +Cu 1.27991599 2.19252192 14.253838 +Cu 3.85063964 2.14582963 14.29522561 +Cu 6.4207679 2.14799827 14.29753397 +Cu 2.56433232 4.37872121 14.29882614 +Cu 5.13631636 4.30256641 14.28689362 +Cu 7.71013383 4.37556775 14.30269709 +C 3.61704627 4.37475038 17.99262998 +C 3.50252751 3.80653553 19.42276594 +C 5.04375534 4.41663179 17.51371553 +H 3.01439093 3.77081541 17.30619867 +H 3.17043225 5.37771651 17.98682881 +H 3.89615472 2.78802898 19.47225672 +H 2.45876486 3.78672156 19.75151018 +H 4.06857737 4.42136311 20.12706333 +H 5.76443121 4.86490994 18.20033606 +H 5.42343054 3.49931241 17.06696016 +N 1.29041986 -0.09539135 15.96900614 +C 1.33676013 0.86777852 17.09575028 +H 1.29388324 1.90024727 16.73775245 +H 0.48214037 0.72530456 17.76847808 +H 2.26219129 0.75788584 17.67568593 +H 1.26036389 -1.142825 16.49343523 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 4, +label = "CC[Pt] + [Pt]NN=O <=> CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09757e-18,'m^2/(molecule*s)'), n=2.61988, Ea=(113.219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01631, dn = +|- 0.00208479, dEa = +|- 0.0131299 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06424761 1.51356789 12.23829168 +Cu 2.5040571 1.52648446 12.20140788 +Cu 5.10464884 1.54029883 12.2333039 +Cu 1.22642883 3.75353031 12.2267599 +Cu 3.79056237 3.74857562 12.21330311 +Cu 6.37918829 3.73438533 12.20999052 +Cu 2.51126656 5.97053786 12.23617089 +Cu 5.07252865 5.97859102 12.21105353 +Cu 7.6491264 5.95428168 12.2091102 +Cu -0.09001959 0.05493628 14.36434104 +Cu 2.4702808 0.06660831 14.28993381 +Cu 5.00551114 0.07589152 14.26664694 +Cu 1.20834913 2.27601373 14.30568852 +Cu 3.75227906 2.27775675 14.30661917 +Cu 6.31801519 2.31827485 14.45744833 +Cu 2.47602875 4.48282937 14.36081171 +Cu 5.04502612 4.50672356 14.24287141 +Cu 7.59793583 4.51065719 14.40388534 +C 6.50977479 4.04226918 17.1503463 +C 7.2162808 3.18596342 16.07929183 +H 5.45201805 4.2045897 16.93101327 +H 6.98002921 5.02236953 17.28963215 +H 6.55869074 3.53596775 18.12775547 +H 8.27778584 3.09766198 16.37796808 +H 7.0137232 1.79100926 16.65330186 +O 6.63701325 -1.4053623 16.69180763 +N 7.00740875 0.7122863 17.2319936 +N 7.06334049 -0.24723363 16.37482722 +H 6.51566081 0.47276793 18.09987544 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 5, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.23326e-16,'m^2/(molecule*s)'), n=2.36285, Ea=(71.2725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02397, dn = +|- 0.00305152, dEa = +|- 0.0192184 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00639392 1.41495377 12.21825983 +Cu 2.56153183 1.42918129 12.18553175 +Cu 5.14505737 1.42138141 12.20569794 +Cu 1.26583094 3.61790635 12.28171759 +Cu 3.86628581 3.65774393 12.23701582 +Cu 6.42581319 3.64529067 12.21695469 +Cu 2.58044261 5.86803858 12.21568311 +Cu 5.14121652 5.86157412 12.21901409 +Cu 7.70408284 5.8575599 12.2167642 +Cu -0.03618917 -0.13412343 14.3448792 +Cu 2.6241533 -0.05380044 14.27459609 +Cu 5.14511866 -0.08978742 14.28969677 +Cu 1.30260115 2.18055791 14.53967664 +Cu 3.86103296 2.14262849 14.27534215 +Cu 6.42620003 2.11716573 14.31555096 +Cu 2.56788951 4.36473956 14.32235387 +Cu 5.1675102 4.2987745 14.44531626 +Cu 7.69691253 4.35170509 14.40229591 +C 5.8404939 3.09051579 17.24638615 +C 6.20440974 4.11856029 16.18123546 +H 5.85668585 3.55893057 18.24057456 +H 4.84972181 2.65678712 17.0963427 +H 6.56785191 2.2690893 17.28471465 +H 7.19367678 4.53745151 16.45322359 +N 1.28898819 0.54264098 15.59602313 +C 1.47476711 0.01907068 16.87727018 +H 2.31881648 0.44359813 17.43784317 +H 0.56925095 -0.02500824 17.49971186 +H 1.75413204 -1.15137621 16.71857939 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 6, +label = "CC(O)[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54407e-09,'m^2/(molecule*s)'), n=1.41997, Ea=(76.4532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02748, dn = +|- 0.00349266, dEa = +|- 0.0219967 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01222553 1.4818697 12.21002134 +Cu 2.55316721 1.48907457 12.20448784 +Cu 5.1210455 1.4822287 12.21492847 +Cu 1.25651128 3.72776811 12.1976457 +Cu 3.82787945 3.72670863 12.20163736 +Cu 6.39378873 3.74154923 12.16901293 +Cu 2.54734038 5.96375053 12.27000299 +Cu 5.09511483 5.96590143 12.2382181 +Cu 7.70735814 5.96396397 12.24779547 +Cu -0.02976587 0.04167614 14.50740551 +Cu 2.51664354 0.03805402 14.32529892 +Cu 5.07070965 0.01560306 14.524609 +Cu 1.24124035 2.26336283 14.29757188 +Cu 3.79961602 2.25342712 14.29591189 +Cu 6.39044759 2.31028657 14.20366366 +Cu 2.51083532 4.43717408 14.29492794 +Cu 5.08461925 4.48297818 14.29588728 +Cu 7.65086553 4.48206981 14.30211624 +O 7.61890626 2.6546271 17.69775924 +C 5.45285535 2.16086487 18.60606983 +C 6.31627801 2.30945808 17.39223927 +H 4.47494226 1.76220042 18.32547635 +H 5.30129792 3.1345479 19.08920105 +H 5.91399454 1.49375091 19.33811523 +H 5.88223222 2.91570639 16.57625512 +H 8.0783478 2.90623229 16.87303025 +N 6.37869248 0.07747407 16.01880561 +C 6.47472368 -0.87874652 17.15030581 +H 5.54537185 -0.91091925 17.73180521 +H 6.67431603 -1.89223814 16.7883326 +H 7.30267939 -0.606412 17.81697819 +H 6.33234021 1.15510085 16.6555048 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 7, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14972e-18,'m^2/(molecule*s)'), n=2.01967, Ea=(72.8299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00458, dn = +|- 0.00058831, dEa = +|- 0.00370516 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00484421 1.49691045 12.2948813 +Cu 2.58197504 1.48905059 12.18809421 +Cu 5.18052334 1.50543841 12.19805505 +Cu 1.29843791 3.70753086 12.16950937 +Cu 3.89778715 3.73499671 12.19466382 +Cu 6.42217438 3.71463392 12.28567689 +Cu 2.61286473 5.96010626 12.19271474 +Cu 5.15051 5.92253458 12.28696235 +Cu 7.72276046 5.95022788 12.18012272 +Cu 0.05909038 0.02128616 14.40418229 +Cu 2.65157807 0.0407138 14.29049994 +Cu 5.21677124 0.04741823 14.26393653 +Cu 1.36254806 2.26217028 14.29424656 +Cu 3.9161539 2.26337852 14.22444878 +Cu 6.51600128 2.28833633 14.53656645 +Cu 2.6221056 4.48194661 14.21594238 +Cu 5.16936789 4.47682584 14.73595542 +Cu 7.83030078 4.52247915 14.22102347 +C 4.69470123 2.40450385 17.18180226 +C 6.98993047 3.14911042 16.57600938 +C 5.62255253 3.25944609 16.33015927 +H 5.04397355 1.36616898 17.15850105 +H 3.65745556 2.40770256 16.84288026 +H 4.72004111 2.74929868 18.22096435 +H 7.66348999 3.98481084 16.39972334 +H 7.36654741 2.42066755 17.29361268 +O 6.15651305 6.03144826 17.00697914 +C 3.8342945 5.49723835 17.15395831 +C 5.05320195 5.31713641 16.58473609 +H 2.99368585 4.86349171 16.90862368 +H 3.6692148 6.27008938 17.90457123 +H 5.93511074 6.51957599 17.82117525 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 8, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28236e-07,'m^2/(molecule*s)'), n=0.838559, Ea=(90.1513,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04363, dn = +|- 0.00550255, dEa = +|- 0.0346549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00321438 1.51166948 12.16461181 +Cu 2.54717826 1.47176357 12.23133552 +Cu 5.15989203 1.46851942 12.23882657 +Cu 1.29530023 3.70434234 12.2411777 +Cu 3.8663176 3.69936168 12.24819773 +Cu 6.40807938 3.70269672 12.28439326 +Cu 2.55997862 5.90053992 12.19655728 +Cu 5.15878497 5.90392782 12.17274666 +Cu 7.74047589 5.89377665 12.27293809 +Cu 0.07180799 0.03905175 14.10795929 +Cu 2.63016576 -0.04659781 14.31078747 +Cu 5.20539223 -0.01735929 14.53156011 +Cu 1.31825291 2.19348025 14.44378593 +Cu 3.83698657 2.15076672 14.28792894 +Cu 6.34757523 2.25977174 14.4193239 +Cu 2.5525079 4.3739901 14.35138295 +Cu 5.07959848 4.49087931 14.55527548 +Cu 7.68829234 4.38734516 14.43120767 +C 7.12874313 1.63560888 16.52607765 +C 7.81957681 2.75979329 16.00589361 +C 6.79779325 0.49765432 15.74260561 +H 6.79750612 1.66000675 17.57328073 +H 7.89529957 3.59329541 16.71372219 +N 3.51401135 3.86937363 17.14920855 +N 3.57275412 4.67758752 16.07180471 +H 4.3732996 3.67899101 17.6538928 +H 2.81828149 3.12888482 17.1626236 +H 3.19781537 5.89519434 16.20156934 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 9, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.71577e-11,'m^2/(molecule*s)'), n=0.471576, Ea=(89.4724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02179, dn = +|- 0.00277753, dEa = +|- 0.0174928 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01411602 1.49038459 12.20448259 +Cu 2.56703779 1.50232929 12.25539772 +Cu 5.10640567 1.49888725 12.21756007 +Cu 1.26998225 3.70087382 12.2242982 +Cu 3.83537005 3.70551695 12.23025148 +Cu 6.40579672 3.71879394 12.20394505 +Cu 2.56244421 5.9457781 12.20614046 +Cu 5.11622091 5.94707397 12.21119695 +Cu 7.66119452 5.96010103 12.21457979 +Cu -0.07252824 0.02662471 14.35322932 +Cu 2.49512529 -0.00501899 14.3665 +Cu 5.08017452 0.00359576 14.27698569 +Cu 1.19368894 2.25933191 14.35261589 +Cu 3.86853759 2.28759961 14.46454479 +Cu 6.36875852 2.26046944 14.28628856 +Cu 2.50667854 4.48518519 14.29965488 +Cu 5.08528902 4.47621463 14.30607826 +Cu 7.64867934 4.48231143 14.30514414 +O 4.60924501 1.6863539 17.34768293 +C 3.71699979 2.29872785 16.5214331 +H 3.34526329 3.17440157 17.07294793 +H 2.58918646 1.57217866 16.28063466 +H 4.99808682 0.9225693 16.88136113 +C 0.12282033 0.0560748 18.03529319 +C 0.77728607 0.52277011 16.98319763 +C 1.4391611 0.97283102 15.95822243 +H -0.63214409 0.64927785 18.54183279 +H 0.32644571 -0.93749464 18.42241797 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 10, +label = "[Pt]C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.53037e-13,'m^2/(molecule*s)'), n=1.54921, Ea=(88.6682,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01162, dn = +|- 0.00148795, dEa = +|- 0.00937108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00022069 1.46976283 12.24334972 +Cu 2.54212051 1.46321639 12.23814127 +Cu 5.14179758 1.47587174 12.19737806 +Cu 1.28151445 3.69342224 12.19875146 +Cu 3.8563108 3.70539059 12.18746288 +Cu 6.42254903 3.70363845 12.19871795 +Cu 2.56765839 5.92081478 12.19264637 +Cu 5.14740611 5.95765814 12.27168268 +Cu 7.7088268 5.91684654 12.23101667 +Cu -0.00974289 -0.0779829 14.42140435 +Cu 2.65157413 -0.02384786 14.56958138 +Cu 5.1589342 -0.06083889 14.29724231 +Cu 1.28377168 2.17605959 14.44391896 +Cu 3.80838733 2.23928132 14.23851547 +Cu 6.31748476 2.27674856 14.31422955 +Cu 2.57183924 4.38382829 14.27233416 +Cu 5.11346276 4.47551619 14.28908356 +Cu 7.70363612 4.36721131 14.3217732 +C 6.818284 1.92913003 16.45082262 +C 7.79651577 2.8293205 15.94216119 +C 6.49323215 0.73151329 15.76843655 +H 6.27092089 2.19621718 17.36049534 +H 7.98464928 3.6733556 16.61096877 +O 3.47769711 -0.66433908 17.30963004 +C 3.83575491 0.29178136 16.34950707 +H 3.69444735 1.31172022 16.74056429 +H 5.11638961 0.30206693 16.23070763 +H 3.40009163 -0.25075337 18.1835666 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 11, +label = "C=C(C)[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18667e-13,'m^2/(molecule*s)'), n=0.463172, Ea=(90.3243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01485, dn = +|- 0.00189897, dEa = +|- 0.0119597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02131248 1.41231573 12.29413608 +Cu 2.56890362 1.42200358 12.19363876 +Cu 5.14934082 1.44236212 12.21888047 +Cu 1.28318858 3.65192101 12.21245875 +Cu 3.85502139 3.65618156 12.20544469 +Cu 6.42575203 3.63498138 12.22461047 +Cu 2.57577922 5.88392637 12.20924919 +Cu 5.12931342 5.88647467 12.21612826 +Cu 7.70540404 5.86840469 12.18827075 +Cu 0.01351649 -0.14652061 14.41956436 +Cu 2.58387853 -0.07193644 14.29214919 +Cu 5.11624539 -0.07194977 14.24425999 +Cu 1.31991273 2.15383952 14.28248645 +Cu 3.85382848 2.15042436 14.29488619 +Cu 6.41617207 2.15894931 14.57271929 +Cu 2.56786256 4.37322508 14.3186764 +Cu 5.14806539 4.36049778 14.28948703 +Cu 7.71155533 4.38144055 14.30768635 +C 5.20800094 2.06586302 17.5435277 +C 7.56428754 2.82047023 17.19744674 +C 6.51506048 2.06820319 16.78214192 +H 4.78980525 1.05798364 17.60833852 +H 4.45695155 2.68540312 17.04151074 +H 5.33697322 2.45431685 18.56044846 +H 7.47844207 3.52916737 18.02366234 +H 8.55912886 2.72753308 16.76617839 +O 12.11952749 5.76325075 17.28685723 +C 11.1447387 6.18781846 16.41301638 +H 10.20516176 5.7548467 16.78096564 +H 10.8718478 7.4577872 16.41212132 +H 12.98438919 6.07424752 16.96914896 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 12, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.86357e-09,'m^2/(molecule*s)'), n=0.291411, Ea=(64.2913,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05371, dn = +|- 0.00673983, dEa = +|- 0.0424473 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03365911 1.48685238 12.23605548 +Cu 2.56379949 1.46012433 12.20785386 +Cu 5.1448177 1.47188686 12.2997097 +Cu 1.28449344 3.70232358 12.18089955 +Cu 3.8609857 3.70651279 12.20779872 +Cu 6.40202942 3.70439742 12.15847042 +Cu 2.53395766 5.94237073 12.24539941 +Cu 5.13515591 5.9347054 12.23865828 +Cu 7.70146162 5.93899496 12.22203837 +Cu -0.05089068 -0.04313613 14.32751148 +Cu 2.50677483 0.00211548 14.4247697 +Cu 5.10037901 -0.05812622 14.53456478 +Cu 1.25445888 2.17565577 14.2889506 +Cu 3.79064789 2.21242565 14.29190576 +Cu 6.41450811 2.15410605 14.54083252 +Cu 2.55924583 4.4006856 14.29701523 +Cu 5.12163122 4.41011342 14.36680174 +Cu 7.71591364 4.36164948 14.19839736 +N 6.89110488 4.33296311 16.76496416 +C 6.43018439 3.72266827 15.71234447 +H 7.32854489 3.83393644 17.53685006 +H 7.18083363 5.44009949 16.604856 +N 7.70251142 7.60850768 17.05469523 +N 7.62751198 6.70438753 16.02890466 +H 6.81708551 7.98359443 17.38697847 +H 8.44028682 8.30594416 16.9979613 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 13, +label = "[Pt]C=CC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0345e-05,'m^2/(molecule*s)'), n=-0.401034, Ea=(102.059,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02031, dn = +|- 0.00258985, dEa = +|- 0.0163108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02174328 1.48844409 12.22163952 +Cu 2.57513484 1.49532334 12.26987609 +Cu 5.15342583 1.49075394 12.23174254 +Cu 1.3036555 3.71018284 12.19479032 +Cu 3.87266625 3.68473196 12.22755636 +Cu 6.44132349 3.71985055 12.18007303 +Cu 2.58092479 5.9318267 12.19172264 +Cu 5.17723882 5.96884871 12.22656068 +Cu 7.74545277 5.94035964 12.24440167 +Cu 0.06197695 -0.03135121 14.34224982 +Cu 2.6327178 -0.0198495 14.40334816 +Cu 5.24632387 -0.05347186 14.36390186 +Cu 1.34244102 2.25561241 14.42631585 +Cu 3.87726286 2.24298883 14.45946069 +Cu 6.42205013 2.32628067 14.28457233 +Cu 2.6493041 4.41770434 14.28023567 +Cu 5.1765271 4.48324617 14.25683125 +Cu 7.77214418 4.42139583 14.32226582 +C 7.00277483 1.95599771 16.45260523 +C 7.84691161 2.97213498 15.92762839 +C 6.66528744 0.79231726 15.72401713 +H 6.52629935 2.12528309 17.42622426 +H 8.01479391 3.80080483 16.62522318 +C 2.40599458 -0.24502784 17.82765016 +C 3.11994703 0.28448097 16.8437996 +C 3.86406496 0.84946992 15.92801657 +H 2.37325105 0.21916251 18.80713955 +H 1.80932704 -1.13771893 17.67273208 +H 5.20264097 0.60776934 16.08853881 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 14, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03581e-12,'m^2/(molecule*s)'), n=1.1959, Ea=(75.5161,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04202, dn = +|- 0.00530311, dEa = +|- 0.0333988 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00768146 1.46408862 12.19606566 +Cu 2.57272057 1.4576414 12.23741472 +Cu 5.14011639 1.47197028 12.20229748 +Cu 1.29200423 3.69104455 12.19445133 +Cu 3.87201378 3.70443297 12.2329662 +Cu 6.41979547 3.70915 12.23151474 +Cu 2.5773293 5.90774892 12.19409028 +Cu 5.16081827 5.90971815 12.26550705 +Cu 7.69193936 5.93001939 12.24559436 +Cu 0.00028949 -0.0564488 14.28619851 +Cu 2.61981165 -0.00252011 14.4678484 +Cu 5.19388707 -0.0456669 14.29399475 +Cu 1.28489005 2.18031676 14.30815814 +Cu 3.90033366 2.189144 14.31057008 +Cu 6.46261893 2.1650885 14.28516809 +Cu 2.57636688 4.38872773 14.31169724 +Cu 5.15219004 4.37085693 14.48861745 +Cu 7.76132783 4.40316339 14.30212356 +O 5.78971914 3.25475212 17.24236565 +C 5.0778364 4.20051894 16.55071744 +H 4.08792055 4.23675454 17.02539444 +H 5.6675573 5.37451538 16.55478748 +H 6.67933451 3.17470929 16.84553529 +O 7.29736244 6.82103645 17.4384285 +N 6.21368042 6.60227661 16.52384216 +H 5.49048017 7.22068647 16.90558944 +H 8.08525348 6.52691114 16.94296221 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 15, +label = "COCO[Pt] + CC[Pt] <=> CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60111e-14,'m^2/(molecule*s)'), n=0.686306, Ea=(112.084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02518, dn = +|- 0.00320363, dEa = +|- 0.0201764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {18,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00898046 1.40014331 12.20653293 +Cu 2.55832701 1.40870608 12.21417116 +Cu 5.09386365 1.39313465 12.22232084 +Cu 1.26122307 3.6257776 12.23201272 +Cu 3.8509581 3.62029744 12.27701046 +Cu 6.39478005 3.62452617 12.23140331 +Cu 2.54611713 5.84225449 12.19482707 +Cu 5.1314516 5.84973521 12.23618516 +Cu 7.66778273 5.84102922 12.22070758 +Cu -0.07676669 -0.16514292 14.2948548 +Cu 2.50106085 -0.06839694 14.3255264 +Cu 5.1130892 -0.16669242 14.28721208 +Cu 1.22945804 2.08230454 14.32923215 +Cu 3.77058234 2.06488352 14.49080775 +Cu 6.36960313 2.0418671 14.28102642 +Cu 2.52700957 4.30109787 14.34554697 +Cu 5.08326647 4.27976209 14.41525143 +Cu 7.67879463 4.28225563 14.34353826 +O 5.09495787 3.6754512 17.90211272 +O 6.42875654 4.62598443 16.27383204 +C 6.43942713 3.88886175 17.47297159 +C 5.01094261 2.62617817 18.87311965 +H 6.92335442 2.92050735 17.29013482 +H 6.99346723 4.44878228 18.24305921 +H 5.65095092 2.82977494 19.7402658 +H 5.30506512 1.66160344 18.43746409 +H 3.97264175 2.57654004 19.19725652 +C 1.85923316 1.12748454 17.21638478 +C 2.85455901 0.63000179 16.16360826 +H 2.07856494 0.64991653 18.18472614 +H 0.82588583 0.86828884 16.96632839 +H 1.90569053 2.21072579 17.39127158 +H 3.87667767 0.81505883 16.52331139 +H 2.69874647 -0.91103867 16.29546517 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 16, +label = "[Pt]C=CC#[Pt] + O=CC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04113e-13,'m^2/(molecule*s)'), n=1.40161, Ea=(52.9184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00929, dn = +|- 0.00119103, dEa = +|- 0.00750109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01832619 1.47964292 12.2372926 +Cu 2.53303713 1.50612484 12.24063049 +Cu 5.12988185 1.48767992 12.22721954 +Cu 1.26756123 3.71465308 12.19668561 +Cu 3.8541125 3.71265861 12.18865881 +Cu 6.40768346 3.72383369 12.20838024 +Cu 2.55852879 5.94417918 12.19564891 +Cu 5.12402714 5.95604839 12.20495365 +Cu 7.72867847 5.93931829 12.29165066 +Cu -0.04581018 0.02005069 14.42174951 +Cu 2.5609781 0.05264084 14.31652302 +Cu 5.07278275 0.05667273 14.5390649 +Cu 1.23946234 2.2591755 14.38701298 +Cu 3.78755903 2.26855967 14.32204802 +Cu 6.31863175 2.32665787 14.32061208 +Cu 2.49997726 4.44083993 14.24469175 +Cu 5.14038738 4.50840663 14.3174588 +Cu 7.67252688 4.47078701 14.37927541 +C 6.9231675 1.89754104 16.53158617 +C 7.83933276 2.81212497 15.97200153 +C 6.39704969 0.80291326 15.79690429 +H 6.52932877 2.07948183 17.53685086 +H 8.06596005 3.64868981 16.64277477 +O 3.30415002 4.48946948 17.8844836 +C 3.26920328 5.16193423 16.87144604 +C 3.80110066 5.06609777 15.55906114 +H 2.61341846 6.18514125 16.83469437 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 17, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.59383e-11,'m^2/(molecule*s)'), n=0.456056, Ea=(81.0272,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01025, dn = +|- 0.00131332, dEa = +|- 0.00827124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01524242 1.45695102 12.28326952 +Cu 2.5704371 1.46287837 12.19309473 +Cu 5.15445734 1.46766212 12.23147346 +Cu 1.2866199 3.68281725 12.1890507 +Cu 3.85497909 3.6934559 12.20193663 +Cu 6.42471163 3.66812501 12.20881503 +Cu 2.58863416 5.92628186 12.23752695 +Cu 5.12709173 5.92233678 12.23387003 +Cu 7.7120857 5.91179197 12.18244561 +Cu 0.03714267 -0.05828752 14.44614052 +Cu 2.60788966 -0.05316016 14.27815826 +Cu 5.13461072 -0.06644853 14.28854667 +Cu 1.33115018 2.19452546 14.29251952 +Cu 3.85344573 2.16860183 14.29562287 +Cu 6.38302051 2.20982821 14.54498016 +Cu 2.57319327 4.38514301 14.30912023 +Cu 5.14999517 4.38715281 14.29262963 +Cu 7.72916605 4.39978165 14.25486662 +O 7.06552546 3.37816556 17.23586679 +C 5.05933923 2.23093065 17.48674936 +C 6.3184502 2.37812973 16.67996761 +H 4.48004534 3.15998108 17.51985937 +H 5.33528745 1.98830464 18.52288556 +H 4.43207846 1.43142072 17.09348625 +H 6.9888449 1.21979375 16.51342261 +H 7.90768979 3.46470922 16.74803786 +O 7.56514142 0.12322949 16.48531369 +C 8.62453215 0.05790403 17.44722217 +H 9.37902978 0.83887359 17.2773251 +H 8.21147493 0.1737348 18.45555763 +H 9.12101869 -0.91386795 17.38505587 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 18, +label = "CC[Pt] + O=CO[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83979e-19,'m^2/(molecule*s)'), n=2.59527, Ea=(117.469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01456, dn = +|- 0.00186248, dEa = +|- 0.0117299 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00659976 1.45779368 12.22653078 +Cu 2.58006199 1.43865682 12.19434463 +Cu 5.16733233 1.46310026 12.23084463 +Cu 1.28858128 3.66902809 12.2305933 +Cu 3.87649041 3.67723268 12.22462893 +Cu 6.42828428 3.6617561 12.22741417 +Cu 2.57977899 5.90247309 12.19169359 +Cu 5.14851728 5.88292154 12.21648473 +Cu 7.72584758 5.87105355 12.20503055 +Cu 0.04311683 -0.06053271 14.28877072 +Cu 2.64885298 -0.05189244 14.27395501 +Cu 5.20554729 -0.04650614 14.29246574 +Cu 1.40082722 2.151595 14.29573681 +Cu 3.91866471 2.17686515 14.29359561 +Cu 6.49912175 2.18927446 14.42523363 +Cu 2.6320364 4.41738304 14.2900145 +Cu 5.21169804 4.42661841 14.44187412 +Cu 7.72893342 4.38860267 14.37304257 +C 7.20285199 4.52190502 17.15270482 +C 6.62650247 3.59331366 16.05373587 +H 6.62773106 5.44184322 17.28067066 +H 8.24104355 4.81936929 16.966857 +H 7.18579863 4.00010559 18.12064848 +H 5.6412377 3.25485771 16.41116499 +H 7.74045076 2.46879367 16.39808268 +O 0.97845524 1.86735772 16.47186978 +O 3.0458992 1.68693036 17.34133679 +C 1.87614302 1.99920679 17.46182015 +H 1.45457713 2.40576476 18.39413453 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 19, +label = "C=CC[Pt] + N=[Pt] <=> C=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86646e-05,'m^2/(molecule*s)'), n=-0.359753, Ea=(154.359,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01689, dn = +|- 0.00215845, dEa = +|- 0.0135938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -7.924e-05 1.48801642 12.27297379 +Cu 2.57699784 1.48234987 12.21606282 +Cu 5.15543795 1.4809851 12.21338119 +Cu 1.29159343 3.67954764 12.22158225 +Cu 3.8649057 3.7048869 12.2046382 +Cu 6.43688822 3.69568979 12.2160723 +Cu 2.60696008 5.94915692 12.21834309 +Cu 5.14531502 5.93387165 12.2126662 +Cu 7.7109374 5.933392 12.20178795 +Cu 0.03645314 -0.07587768 14.39191679 +Cu 2.62487122 -0.01600013 14.32713862 +Cu 5.17399771 -0.03485841 14.27557921 +Cu 1.38820059 2.27158073 14.38915997 +Cu 3.91002962 2.21988749 14.31154169 +Cu 6.39389731 2.2531338 14.41576743 +Cu 2.62610943 4.44010549 14.29244896 +Cu 5.19046594 4.43673138 14.30494942 +Cu 7.76182429 4.46022149 14.29014738 +C 5.4346111 1.35850556 17.19151405 +C 6.34598324 2.20193514 16.45754969 +C 4.60810235 1.73967592 18.20018113 +H 5.41105183 0.30273123 16.9074141 +H 6.45874134 3.1854479 16.93004158 +H 7.58199481 1.56331788 16.2254385 +H 3.96190783 1.02846896 18.70189376 +H 4.54862713 2.77508463 18.51971915 +N 0.91740667 0.98556105 15.80790543 +H 1.52329055 0.65342112 16.5642606 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 20, +label = "CC(C)[Pt] + CO[Pt] <=> CC(C)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.95098e-20,'m^2/(molecule*s)'), n=2.60544, Ea=(120.939,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01434, dn = +|- 0.00183486, dEa = +|- 0.0115559 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01002976 1.4820606 12.30173187 +Cu 2.57479894 1.4793743 12.21301892 +Cu 5.15881165 1.47909621 12.22042559 +Cu 1.29281917 3.66666715 12.21829225 +Cu 3.8619845 3.6963576 12.19985929 +Cu 6.43176869 3.6793504 12.21871889 +Cu 2.59247614 5.93323218 12.2174014 +Cu 5.13826862 5.92269426 12.20940674 +Cu 7.72377094 5.91456167 12.16980428 +Cu 0.0564408 -0.06727535 14.36895555 +Cu 2.64950243 -0.05698512 14.23350786 +Cu 5.17873421 -0.05464673 14.26987543 +Cu 1.36666511 2.19865638 14.3762508 +Cu 3.90117102 2.19837612 14.31667656 +Cu 6.38652268 2.21828674 14.52731093 +Cu 2.62064167 4.41571595 14.30970986 +Cu 5.17777431 4.41069292 14.30456492 +Cu 7.76876665 4.41695719 14.26719648 +C 6.35008817 3.59153733 17.31047771 +C 5.31349549 1.34710166 17.31348345 +C 6.16296326 2.31421176 16.51743738 +H 6.79831872 3.34634421 18.28915545 +H 5.39055429 4.07967068 17.53685553 +H 6.99787797 4.32428748 16.82441582 +H 5.16587563 0.37969969 16.82561088 +H 5.79687369 1.15415117 18.28702181 +H 4.32438335 1.7628412 17.55087406 +H 7.49832628 1.62929603 16.38557142 +O 0.76508912 1.07872894 16.28331671 +C 1.40520084 0.72337853 17.52334847 +H 1.65180538 1.62549033 18.09377325 +H 0.74447282 0.08252412 18.11655401 +H 2.32300582 0.17736746 17.30425901 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 21, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75573e-13,'m^2/(molecule*s)'), n=0.0724849, Ea=(91.0151,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01539, dn = +|- 0.00196762, dEa = +|- 0.012392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {12,S} +10 O u0 p2 c0 {11,D} +11 *2 C u0 p0 c0 {9,S} {10,D} {13,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0179399 1.49301235 12.20144131 +Cu 2.54515513 1.49253258 12.21181148 +Cu 5.12109069 1.49924302 12.18530652 +Cu 1.25616467 3.73185425 12.17990735 +Cu 3.84476051 3.73828064 12.22971457 +Cu 6.37432665 3.74560152 12.22092185 +Cu 2.55449142 5.94824558 12.19393144 +Cu 5.13042402 5.93438709 12.28988757 +Cu 7.66963844 5.96270711 12.21100269 +Cu -0.05256861 0.03465065 14.31245971 +Cu 2.57261722 0.07601096 14.3690859 +Cu 5.11856395 0.05893486 14.27939514 +Cu 1.24034505 2.28766737 14.27144317 +Cu 3.83874007 2.28847001 14.26381851 +Cu 6.38430028 2.28315778 14.26150933 +Cu 2.50975599 4.4917554 14.28766608 +Cu 5.04527383 4.50265778 14.89948422 +Cu 7.68154895 4.49458125 14.26395781 +C 4.19755147 3.12092543 17.61319142 +C 5.43953731 3.78535316 17.06364063 +H 4.48482497 2.46126566 18.44424485 +H 3.68786071 2.49568401 16.87655473 +H 3.48192176 3.84787591 17.99849863 +H 6.14891867 3.09848786 16.59856967 +H 5.98245105 4.37920507 17.79492469 +O 3.97442284 6.13034184 17.14188104 +O 6.11184685 6.5440697 16.52583486 +C 5.08442142 5.83141813 16.37866053 +H 4.22077409 6.89436789 17.6991883 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 22, +label = "CC(C)[Pt] + [Pt]NN=O <=> CC(C)=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.36696e-19,'m^2/(molecule*s)'), n=2.7164, Ea=(149.919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02873, dn = +|- 0.00364985, dEa = +|- 0.0229866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00937387 1.44957776 12.29420047 +Cu 2.56005995 1.42839889 12.23483551 +Cu 5.15315347 1.42621153 12.22790917 +Cu 1.28704695 3.63106555 12.21851197 +Cu 3.85111344 3.63713 12.2089942 +Cu 6.42268793 3.63479711 12.20896639 +Cu 2.56989633 5.87682331 12.1996753 +Cu 5.13668465 5.8687548 12.19627013 +Cu 7.70723594 5.87323778 12.18901271 +Cu -0.00015121 -0.14560892 14.29221387 +Cu 2.56978729 -0.14061099 14.29209854 +Cu 5.12959255 -0.1317904 14.27923104 +Cu 1.3058478 2.08255103 14.41355971 +Cu 3.85925053 2.1066555 14.31887135 +Cu 6.35049142 2.10429162 14.60779856 +Cu 2.56775367 4.34154592 14.3060024 +Cu 5.13122217 4.3356695 14.29230817 +Cu 7.70556812 4.34491923 14.25857141 +C 5.8927056 3.46305538 17.36239467 +C 5.63627773 0.97808553 17.36383297 +C 6.13571578 2.18165566 16.59898351 +H 4.81964436 3.6653093 17.49406234 +H 6.35430677 4.33876699 16.90093838 +H 6.29775079 3.36409458 18.37925862 +H 5.81924464 0.02320005 16.86457135 +H 6.13566128 0.94157755 18.34390473 +H 4.56190366 1.05006886 17.58710619 +H 7.67504323 2.18199051 16.48183228 +O 2.40006792 3.42302203 17.98328284 +N 1.14967914 2.22541588 16.61170419 +N 1.60092444 3.45955691 17.03819645 +H 1.50254991 1.47872854 17.23068694 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 23, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.79933e-11,'m^2/(molecule*s)'), n=0.60871, Ea=(104.28,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01181, dn = +|- 0.00151295, dEa = +|- 0.00952851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01902378 1.48574936 12.23994021 +Cu 2.56425889 1.48413858 12.22017824 +Cu 5.1474593 1.47039806 12.19688788 +Cu 1.27674346 3.69074211 12.27672067 +Cu 3.86982604 3.70335356 12.2185886 +Cu 6.43232904 3.69686796 12.22320942 +Cu 2.5744384 5.9197867 12.19323599 +Cu 5.14872685 5.91476111 12.21552976 +Cu 7.71518416 5.89275854 12.21782701 +Cu 0.03167054 -0.0525303 14.28946623 +Cu 2.6166285 -0.02961462 14.28099249 +Cu 5.16404725 -0.06341533 14.2986763 +Cu 1.3732981 2.17020541 14.45233525 +Cu 3.90023175 2.18133525 14.29182633 +Cu 6.42191548 2.15650194 14.30166897 +Cu 2.62862951 4.44072086 14.29194862 +Cu 5.18945895 4.40075645 14.42875442 +Cu 7.68227627 4.40225401 14.44038139 +C 6.11980735 4.72441513 17.22561697 +C 6.55613257 3.7426622 16.12567215 +H 5.03486345 4.86119219 17.29809258 +H 6.57020322 5.71174274 17.09236923 +H 6.45418578 4.33912661 18.19976431 +H 6.07709344 2.76889529 16.3543614 +H 7.81738164 3.25172929 16.35880416 +N 1.23001841 2.50627143 16.45120672 +H 1.12623696 1.66505396 17.02176373 +H 1.98652976 3.04610329 16.87484581 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 24, +label = "CC[Pt] + C=C=C=[Pt] <=> CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06853e-13,'m^2/(molecule*s)'), n=1.75374, Ea=(129.283,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02857, dn = +|- 0.00362901, dEa = +|- 0.0228554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01813238 1.49806529 12.20294852 +Cu 2.56196107 1.48715268 12.21424313 +Cu 5.15616754 1.49518116 12.2936356 +Cu 1.2464812 3.73665511 12.20960745 +Cu 3.84320007 3.71511574 12.18302707 +Cu 6.41354347 3.71770764 12.2244754 +Cu 2.52907678 5.96225225 12.21297161 +Cu 5.1389039 5.95415882 12.21474903 +Cu 7.69312267 5.94339746 12.23815798 +Cu -0.06765075 0.05288973 14.30136411 +Cu 2.49540303 0.05821808 14.38747364 +Cu 5.09853549 0.04957686 14.45948205 +Cu 1.25689851 2.26633619 14.2784839 +Cu 3.80908922 2.2858503 14.30266288 +Cu 6.40715601 2.29869355 14.53430947 +Cu 2.53612834 4.48730302 14.27284987 +Cu 5.04122028 4.50671101 14.25730727 +Cu 7.64618694 4.47190167 14.36777266 +C 5.98891057 3.50549611 17.26659289 +C 7.06625045 3.29985016 16.20415544 +H 5.5294359 2.54980492 17.54178098 +H 5.17769089 4.1558248 16.92135141 +H 6.40639263 3.94336878 18.18252019 +H 7.9745398 2.89044645 16.66275792 +H 7.50347972 4.74696955 16.1479829 +C 6.87483399 7.36513505 18.06877263 +C 7.27321797 6.71625899 16.9835882 +C 7.6802536 6.07427418 15.92540167 +H 7.5590556 7.57929714 18.88288683 +H 5.85201632 7.7148603 18.17078732 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 25, +label = "CC[Pt] + C=C[Pt] <=> CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93364e-20,'m^2/(molecule*s)'), n=2.69415, Ea=(123.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02042, dn = +|- 0.00260496, dEa = +|- 0.016406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01192216 1.4761383 12.3331521 +Cu 2.57200516 1.48676619 12.19500203 +Cu 5.16632778 1.49854189 12.19406167 +Cu 1.28749093 3.70251137 12.17564074 +Cu 3.8986133 3.72970941 12.20007998 +Cu 6.42976088 3.71064018 12.24202906 +Cu 2.60163116 5.9535991 12.1942951 +Cu 5.13724576 5.93643806 12.27967879 +Cu 7.71796979 5.9426703 12.18868994 +Cu 0.07318058 0.02809631 14.57016312 +Cu 2.6646096 0.05080941 14.2865243 +Cu 5.2191364 0.03976045 14.27470967 +Cu 1.35580445 2.27358461 14.31566593 +Cu 3.89401036 2.25392309 14.25428325 +Cu 6.46628886 2.27615159 14.51618494 +Cu 2.61625131 4.46617269 14.21905477 +Cu 5.21254823 4.4784821 14.43407599 +Cu 7.81692359 4.50656984 14.25472002 +C 5.06517384 2.46621552 17.30076247 +C 5.98959227 3.10637892 16.27351076 +H 5.44328967 1.48516687 17.61334889 +H 4.05517063 2.29905738 16.91048091 +H 4.9781425 3.0774688 18.2091526 +H 6.90939734 3.47202181 16.74835331 +H 5.39470917 4.47982195 16.2419932 +C 3.77664301 6.04916949 16.80907625 +C 5.0081728 5.73637567 16.25970515 +H 3.66720263 6.85554962 17.52898273 +H 2.91924277 5.39082809 16.7062063 +H 5.85475909 6.3283344 16.61842974 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 26, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32727e-07,'m^2/(molecule*s)'), n=0.624416, Ea=(107.126,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01598, dn = +|- 0.00204276, dEa = +|- 0.0128652 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03140561 1.49546245 12.2323756 +Cu 2.54676975 1.49357061 12.18573726 +Cu 5.13214623 1.49793872 12.20661225 +Cu 1.24147593 3.74159607 12.20818401 +Cu 3.85166788 3.73081865 12.22110833 +Cu 6.3955126 3.73481191 12.20517621 +Cu 2.56225794 5.9529756 12.22260253 +Cu 5.08583663 5.95697013 12.29265965 +Cu 7.67883049 5.93981267 12.20954574 +Cu -0.02882598 0.07190315 14.57418053 +Cu 2.55414582 0.06298155 14.31583854 +Cu 5.08078624 0.02362259 14.27621527 +Cu 1.30378812 2.28788794 14.24609649 +Cu 3.79793104 2.25946091 14.28900855 +Cu 6.34771105 2.2869933 14.28902612 +Cu 2.55124725 4.50813785 14.29866764 +Cu 5.13202479 4.50544291 14.44278625 +Cu 7.65008973 4.49159262 14.39951634 +C 6.45728762 3.46992108 16.00176772 +H 5.55388687 3.7137171 16.57762579 +H 7.28548003 4.00019565 16.50333595 +H 6.8545033 2.15066058 16.29638823 +N 7.34912107 0.88228835 16.43774314 +H 6.66506648 0.33845624 16.96634444 +H 8.20237563 0.88530565 17.00056778 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 27, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.71954e-13,'m^2/(molecule*s)'), n=1.59543, Ea=(119.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01796, dn = +|- 0.00229377, dEa = +|- 0.0144461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00755954 1.50699091 12.22399216 +Cu 2.56727818 1.50342965 12.20877137 +Cu 5.17003955 1.51752394 12.23287293 +Cu 1.28601277 3.7118954 12.21242178 +Cu 3.87790579 3.73362914 12.23351796 +Cu 6.41427432 3.71978029 12.24895763 +Cu 2.58170115 5.95606773 12.20773333 +Cu 5.14205362 5.93698888 12.25236292 +Cu 7.70559587 5.95475219 12.18856685 +Cu -0.0025187 0.06950352 14.31862179 +Cu 2.5823241 0.08144273 14.30873811 +Cu 5.12650378 0.05909869 14.30009269 +Cu 1.2896001 2.28045617 14.39760575 +Cu 3.84413678 2.28443027 14.29660211 +Cu 6.4686279 2.26322425 14.42154398 +Cu 2.56293991 4.51831001 14.29452291 +Cu 5.12820234 4.54090002 14.47824811 +Cu 7.72737448 4.54701173 14.26136777 +C 6.88733971 1.29589416 17.3478299 +C 7.20016943 2.36041172 16.29891732 +H 5.94959884 0.77247239 17.14826821 +H 6.8053742 1.77007796 18.33904747 +H 7.67228357 0.53782122 17.43988687 +H 8.13716716 2.86781069 16.57697434 +H 6.26594136 3.36671029 16.44093929 +N 4.30603483 4.19156148 17.4110939 +N 5.44543503 4.35873254 16.56445659 +H 4.59089054 3.94388655 18.35910611 +H 3.74351792 3.43422314 17.02744777 +H 5.97926432 5.14448358 16.94980532 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 28, +label = "[Pt]C=CC#[Pt] + CC(C)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12679e-11,'m^2/(molecule*s)'), n=0.528039, Ea=(55.4699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01479, dn = +|- 0.0018914, dEa = +|- 0.011912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02626368 1.5121416 12.21140005 +Cu 2.52054028 1.51161289 12.21823456 +Cu 5.12702248 1.49709939 12.22292657 +Cu 1.26159521 3.71975073 12.18794405 +Cu 3.86354949 3.72444743 12.21501615 +Cu 6.38611879 3.73660054 12.22460055 +Cu 2.55798913 5.95083762 12.18518359 +Cu 5.12564323 5.9441458 12.22205941 +Cu 7.72146827 5.94644131 12.25379376 +Cu -0.00934596 0.06407029 14.27834388 +Cu 2.57128065 0.06162064 14.28145011 +Cu 5.11595018 0.05959127 14.46567863 +Cu 1.27297318 2.29411418 14.42479329 +Cu 3.78204899 2.27061908 14.29437416 +Cu 6.28677524 2.36825389 14.33198732 +Cu 2.52227133 4.48457886 14.19975657 +Cu 5.04467351 4.5741262 14.63379595 +Cu 7.66211341 4.48428156 14.33647907 +C 6.83700122 1.89007134 16.43535379 +C 7.7706885 2.84483706 15.93172395 +C 6.46437452 0.70709131 15.75286235 +H 6.34173071 2.11196564 17.38996202 +H 7.89473761 3.70162167 16.60378016 +C 5.73516971 5.81562375 17.34650128 +C 3.39829692 5.09004168 17.11735631 +C 4.68157656 5.1481517 16.49691901 +H 5.40553208 6.82616763 17.62852969 +H 6.71053417 5.90962328 16.86847426 +H 5.86368628 5.25910371 18.28613558 +H 3.35838628 5.21822224 18.20594444 +H 2.69043594 4.33781141 16.76381472 +H 2.83837047 6.13186668 16.65355106 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 29, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23055e-08,'m^2/(molecule*s)'), n=0.753965, Ea=(111.487,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03046, dn = +|- 0.00386583, dEa = +|- 0.0243469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02148708 1.49418606 12.22958047 +Cu 2.57894469 1.50007834 12.21934511 +Cu 5.12990242 1.48822718 12.21491083 +Cu 1.27707198 3.71890278 12.20145763 +Cu 3.850348 3.72410893 12.21629493 +Cu 6.40430132 3.7230095 12.19778145 +Cu 2.56746863 5.94862262 12.22506422 +Cu 5.10104456 5.94244139 12.28072919 +Cu 7.70587967 5.95396181 12.21650595 +Cu 0.02850551 0.05060562 14.47094896 +Cu 2.54428346 0.05214551 14.29972922 +Cu 5.06460994 -0.01232287 14.36724461 +Cu 1.29419635 2.28897002 14.29019579 +Cu 3.82741104 2.29995336 14.36765463 +Cu 6.43118765 2.3274739 14.30154279 +Cu 2.53847719 4.49117468 14.30790561 +Cu 5.09714586 4.48439866 14.44496281 +Cu 7.69524272 4.50232971 14.27127448 +C 5.25270621 2.94234324 15.96149072 +H 5.62590683 3.74036051 16.61400422 +H 4.35042969 2.54392361 16.46053776 +H 5.96065975 1.69793036 16.05050136 +O 6.33685065 0.55703506 15.73570033 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 30, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20456e-10,'m^2/(molecule*s)'), n=0.550419, Ea=(107.197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0119, dn = +|- 0.00152463, dEa = +|- 0.00960209 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05017156 1.5253273 12.22866954 +Cu 2.64173863 1.52173359 12.22807515 +Cu 5.19935142 1.52908314 12.22879129 +Cu 1.34924664 3.73758392 12.19388559 +Cu 3.93677838 3.73934644 12.25047695 +Cu 6.47727198 3.73884757 12.24108899 +Cu 2.63952129 5.96709614 12.19913749 +Cu 5.20133448 5.96680183 12.20091786 +Cu 7.76117038 5.96826045 12.20021704 +Cu 0.08732175 0.0573623 14.30853663 +Cu 2.65165162 0.05939232 14.32161309 +Cu 5.22894527 0.02205077 14.26324647 +Cu 1.37657242 2.27989439 14.32133211 +Cu 3.92420665 2.25469508 14.39100732 +Cu 6.52861483 2.25865715 14.37825023 +Cu 2.64972826 4.49474281 14.29874547 +Cu 5.25057404 4.58554961 14.35560317 +Cu 7.83954468 4.5025367 14.28712023 +O 5.35729568 2.47545095 16.25377781 +C 5.5843346 1.78888911 17.50026013 +C 4.43769474 2.03054852 18.47471398 +H 5.68609963 0.72090093 17.27617327 +H 6.5374114 2.13455545 17.92327042 +H 4.34628023 3.09268421 18.71543883 +H 3.48770607 1.70666899 18.03776386 +H 4.60548079 1.48355957 19.40705069 +O 6.68558416 5.33180449 16.94000719 +C 5.45510139 5.09264319 16.31060284 +H 4.65519384 5.66409124 16.79806313 +H 5.33634169 3.64317849 16.32943819 +H 6.62735033 6.08982485 17.54326914 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 31, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.88889e-20,'m^2/(molecule*s)'), n=2.63478, Ea=(100.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02081, dn = +|- 0.00265301, dEa = +|- 0.0167086 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01952303 1.49688617 12.25591138 +Cu 2.55947745 1.48908731 12.21075118 +Cu 5.14990645 1.50011002 12.2256689 +Cu 1.27459905 3.69550235 12.22408423 +Cu 3.84948869 3.71927974 12.20115897 +Cu 6.42169558 3.70037725 12.24037825 +Cu 2.57778017 5.94854582 12.21048654 +Cu 5.1396389 5.93914787 12.19947828 +Cu 7.67940716 5.95613071 12.21058581 +Cu -0.00162348 -0.05939651 14.33679605 +Cu 2.53531868 0.0472083 14.39141351 +Cu 5.11746546 0.04646738 14.27698401 +Cu 1.30042235 2.27327298 14.36874722 +Cu 3.84937593 2.28408774 14.28758053 +Cu 6.37886165 2.28827876 14.54292989 +Cu 2.52890258 4.48197447 14.30495147 +Cu 5.11644327 4.47437231 14.30345561 +Cu 7.70026154 4.52230414 14.28826578 +C 5.64446844 1.4669666 17.44339477 +C 7.05712324 3.49778317 17.32867722 +C 6.58291287 2.39770791 16.70505011 +H 4.61252687 1.60005123 17.10204231 +H 5.67118626 1.64010591 18.526446 +H 5.90273091 0.41842518 17.26176901 +H 6.74030262 3.77286337 18.33619252 +H 7.81226405 4.14211576 16.88064067 +C 1.48044421 0.48239926 17.0788354 +C 1.04473604 0.82312156 15.84678706 +H 2.02329157 -0.43313713 17.30346397 +H 1.28234769 1.13124622 17.93739317 +H 0.00548169 1.75574151 16.06380172 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 32, +label = "C=CC[Pt] + CN[Pt] <=> C=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.97778e-08,'m^2/(molecule*s)'), n=0.516049, Ea=(97.7873,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01369, dn = +|- 0.00175119, dEa = +|- 0.0110289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00874504 1.41205408 12.19107405 +Cu 2.58099009 1.40397397 12.17581024 +Cu 5.15768478 1.41126309 12.23721088 +Cu 1.29105666 3.64417196 12.20990975 +Cu 3.87562958 3.63987401 12.2089396 +Cu 6.41097442 3.63843778 12.22483169 +Cu 2.5679588 5.86415801 12.22200852 +Cu 5.16260354 5.83664043 12.20185257 +Cu 7.74845579 5.87170155 12.26403817 +Cu 0.03629656 -0.13670508 14.23820287 +Cu 2.56360863 -0.14349529 14.29940252 +Cu 5.14918349 -0.15211613 14.53921209 +Cu 1.29029321 2.07293403 14.25285475 +Cu 3.80413312 2.06578354 14.24551588 +Cu 6.45062068 2.10064657 14.32982189 +Cu 2.58425498 4.30211515 14.31291429 +Cu 5.11524114 4.29480432 14.49181848 +Cu 7.71465085 4.30636619 14.30855452 +C 5.41839417 3.81250724 16.64765817 +C 6.40636008 2.86190008 16.28177767 +C 4.02380342 3.61614084 16.40708301 +H 5.70390335 4.72635913 17.17111584 +H 7.39306083 3.08672601 16.69544328 +H 5.98920704 1.57946395 16.42130994 +H 3.32369359 4.30492753 16.86750969 +H 3.66520776 2.58710357 16.41109959 +N 5.63342767 0.24198121 16.49903801 +C 4.6958003 -0.18599197 17.55800274 +H 5.01575098 0.17843784 18.54109358 +H 3.6999043 0.20849456 17.34613681 +H 4.61067559 -1.27946578 17.62121489 +H 6.55044489 -0.15373146 16.71893552 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 33, +label = "CC[Pt] + OCO[Pt] <=> CC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.94523e-17,'m^2/(molecule*s)'), n=1.64671, Ea=(113.275,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0157, dn = +|- 0.00200666, dEa = +|- 0.0126379 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00843865 1.49922696 12.21535877 +Cu 2.56906992 1.4964548 12.19557823 +Cu 5.15752483 1.49995443 12.25313335 +Cu 1.27084085 3.73003751 12.20376153 +Cu 3.85290652 3.72063771 12.19727038 +Cu 6.43040783 3.73058379 12.19350557 +Cu 2.55581106 5.96176166 12.23661092 +Cu 5.14379086 5.94992541 12.19688649 +Cu 7.73742162 5.94551427 12.30131079 +Cu 0.00386845 0.05563103 14.31604678 +Cu 2.55512252 0.06921232 14.30200639 +Cu 5.13359962 0.07386466 14.48082176 +Cu 1.2924869 2.28665349 14.29223473 +Cu 3.80955524 2.28998908 14.29091617 +Cu 6.41610366 2.36015359 14.31259275 +Cu 2.54004388 4.50411979 14.28958973 +Cu 5.09646517 4.52637363 14.25997225 +Cu 7.67960035 4.49227049 14.47933263 +C 6.36998964 4.03972927 17.15236163 +C 7.00560385 3.09974475 16.11691845 +H 5.356777 4.34368843 16.88227272 +H 6.95015419 4.9538246 17.33085247 +H 6.30000496 3.52408204 18.12302887 +H 7.99122514 2.77968807 16.49358268 +H 6.21824695 1.84601827 16.29409811 +O 7.58195358 -0.33867371 17.09537211 +O 5.60606919 0.82724986 16.51031186 +C 6.24189484 0.04218381 17.47908452 +H 5.69844513 -0.89789681 17.60309237 +H 6.2831593 0.5849175 18.43268601 +H 8.18054913 0.3945827 17.30040224 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 34, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.39511e-12,'m^2/(molecule*s)'), n=0.623357, Ea=(91.3193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01435, dn = +|- 0.00183529, dEa = +|- 0.0115586 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03568822 1.51506027 12.22683303 +Cu 2.6098462 1.49164547 12.22712963 +Cu 5.19045703 1.51657606 12.21218174 +Cu 1.33407152 3.7384968 12.19254461 +Cu 3.91917397 3.74817452 12.21797749 +Cu 6.46719165 3.73945485 12.22149229 +Cu 2.62730533 5.9654518 12.19622525 +Cu 5.20507073 5.94954769 12.29354638 +Cu 7.74243697 5.96918361 12.22697761 +Cu 0.03701632 0.04528951 14.30798071 +Cu 2.62893801 0.06824222 14.49379034 +Cu 5.22040551 0.04454661 14.28809997 +Cu 1.348639 2.27410959 14.28741897 +Cu 3.90237107 2.26042631 14.28674773 +Cu 6.47886978 2.27823121 14.4243671 +Cu 2.63987314 4.4967288 14.30185712 +Cu 5.20862125 4.4307579 14.45285112 +Cu 7.80680326 4.49438715 14.26502963 +C 5.44025675 2.92398918 17.27173779 +C 6.08824 3.14322938 18.64975688 +C 6.17692707 3.70066834 16.16429926 +H 5.42875181 1.84363166 17.07679134 +H 4.38863256 3.23554703 17.30154292 +H 7.12402241 2.78839345 18.64849368 +H 5.54581302 2.59410484 19.42492716 +H 6.09485306 4.2009206 18.92609242 +H 7.2622515 3.56796648 16.34274004 +H 6.19236192 5.05540276 16.39428754 +N 2.65727792 -0.3060346 16.5081327 +C 1.83608767 0.46233154 17.46087597 +H 2.06112095 1.5357024 17.4314299 +H 0.77811993 0.34214226 17.20610466 +H 1.98545582 0.11494532 18.49039993 +H 3.62374867 -0.29522769 16.84119182 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 35, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07178e-07,'m^2/(molecule*s)'), n=0.369681, Ea=(59.4633,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01419, dn = +|- 0.00181516, dEa = +|- 0.0114319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00819753 1.47020266 12.31141885 +Cu 2.57621003 1.47458957 12.20326734 +Cu 5.15893233 1.48173041 12.22064944 +Cu 1.2926215 3.70091983 12.18583873 +Cu 3.86779705 3.70549349 12.20431184 +Cu 6.4353191 3.684432 12.2180358 +Cu 2.59997635 5.941752 12.23402129 +Cu 5.13247024 5.93541697 12.23834142 +Cu 7.71802719 5.9276461 12.18662524 +Cu 0.09488941 -0.04642908 14.49856966 +Cu 2.64777038 -0.01661268 14.28824465 +Cu 5.19767036 -0.01626397 14.29122251 +Cu 1.36671094 2.25727439 14.2903634 +Cu 3.91344793 2.20508498 14.30679936 +Cu 6.46142364 2.23891123 14.59302014 +Cu 2.62379483 4.4224727 14.29921993 +Cu 5.20256946 4.41417842 14.29621801 +Cu 7.77859386 4.45752251 14.27100197 +O 6.97321883 3.3942248 17.31965851 +C 5.24625926 1.8395286 17.57231214 +C 6.43979784 2.26383632 16.75550289 +H 4.42820762 2.56219974 17.49936019 +H 5.53351012 1.77865064 18.63119107 +H 4.87782171 0.86688952 17.24290444 +H 7.25317295 1.28103972 16.58645812 +H 7.74509886 3.67148512 16.78822055 +N 0.35703114 0.15621293 16.50765241 +C 0.04450589 -0.8924824 17.49880007 +H -0.05636728 -0.46769388 18.50559541 +H -0.89800727 -1.37621354 17.23231091 +H 0.82754851 -1.65470362 17.53791845 +H 1.27739975 0.53815936 16.73731005 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 36, +label = "NC[Pt] + CC=[Pt] <=> NC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.87584e-07,'m^2/(molecule*s)'), n=0.419617, Ea=(72.6562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01287, dn = +|- 0.00164716, dEa = +|- 0.0103738 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02398187 1.49135384 12.20802527 +Cu 2.5512054 1.49392063 12.1894176 +Cu 5.13313751 1.49701722 12.21884995 +Cu 1.23938581 3.7396332 12.21328402 +Cu 3.82943357 3.72526502 12.19710037 +Cu 6.41299335 3.70959927 12.2999454 +Cu 2.54972065 5.95300407 12.22959631 +Cu 5.0956556 5.95950165 12.22030197 +Cu 7.68003458 5.93460592 12.22045529 +Cu -0.06958709 0.04420274 14.54879536 +Cu 2.50579782 0.03620132 14.28953536 +Cu 5.06196319 0.01136534 14.29712604 +Cu 1.28749427 2.26942641 14.22742587 +Cu 3.80827161 2.2655153 14.29523579 +Cu 6.38456739 2.18341351 14.39336379 +Cu 2.51863912 4.48961202 14.31528007 +Cu 5.04550614 4.50015552 14.30241285 +Cu 7.65183431 4.51366908 14.5208572 +N 6.72875799 4.79098584 17.45865305 +C 7.61095655 4.16434196 16.61695405 +H 8.59377437 4.07922796 17.08806039 +H 7.26867915 3.06922719 16.26045257 +H 6.99518244 5.12829811 18.37046672 +H 5.80254039 5.03504429 17.13948695 +C 6.19791827 1.06778565 17.29510566 +C 7.16010004 1.44464263 16.17654151 +H 6.55340653 0.19418411 17.86090896 +H 6.10931116 1.8970287 18.01911461 +H 5.18732179 0.85389485 16.93371157 +H 8.1896987 1.41432389 16.55797571 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 37, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23056e-11,'m^2/(molecule*s)'), n=2.53001, Ea=(116.195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.009, dn = +|- 0.00115416, dEa = +|- 0.0072689 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00554167 1.46472463 12.24549838 +Cu 2.59420177 1.4789129 12.21854191 +Cu 5.15236203 1.4744248 12.29759029 +Cu 1.2941786 3.69654972 12.19014277 +Cu 3.86401626 3.69094371 12.21015296 +Cu 6.43329692 3.67572267 12.19235862 +Cu 2.58149497 5.93651127 12.20760507 +Cu 5.13802735 5.93912221 12.20467525 +Cu 7.73360049 5.93791924 12.20625515 +Cu 0.09580093 -0.06550337 14.39119724 +Cu 2.61592907 -0.04189133 14.28848129 +Cu 5.13771217 -0.10743257 14.37757433 +Cu 1.33782966 2.18908807 14.28434099 +Cu 3.89811384 2.19071497 14.41441912 +Cu 6.48360571 2.26159496 14.42749909 +Cu 2.60170087 4.3954701 14.26895249 +Cu 5.19357173 4.4233918 14.24102475 +Cu 7.74937226 4.40585783 14.25844643 +O 3.9415005 2.32395388 16.69966101 +C 5.05333638 2.25961026 17.66179472 +C 6.35931552 2.41281634 16.91597837 +H 5.00520541 1.29747251 18.17959795 +H 4.88774365 3.0598783 18.39548627 +H 6.50590766 3.45697266 16.62570536 +H 7.20290041 2.16429714 17.5713347 +H 3.12117044 2.04751174 17.13359041 +N 6.46344266 -0.06898404 15.8208984 +C 6.49770934 -0.8804715 17.05100884 +H 7.07959235 -0.3592459 17.82565353 +H 5.48781902 -1.05481717 17.44792618 +H 6.96525439 -1.85810233 16.90903628 +H 6.42161196 1.19729233 16.19073794 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 38, +label = "[Pt]C=CC=[Pt] + O=C(O)O[Pt] <=> [Pt]C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.65634e-12,'m^2/(molecule*s)'), n=0.503685, Ea=(132.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01079, dn = +|- 0.00138292, dEa = +|- 0.00870963 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05865709 1.51725832 12.20072979 +Cu 2.52155858 1.53566117 12.27052229 +Cu 5.08560454 1.50446075 12.24896306 +Cu 1.24068725 3.73396082 12.23217447 +Cu 3.78952587 3.73104849 12.20232949 +Cu 6.38004389 3.7300223 12.20889872 +Cu 2.51143001 5.95666656 12.22914224 +Cu 5.10360595 5.95877115 12.18890658 +Cu 7.66277922 5.94015637 12.26655287 +Cu -0.03702529 0.01827701 14.25525872 +Cu 2.50346115 0.04452007 14.3316681 +Cu 5.06754423 -0.00990295 14.38673052 +Cu 1.18574723 2.24975879 14.38404699 +Cu 3.79808853 2.23357028 14.45008312 +Cu 6.36209581 2.16590535 14.33240006 +Cu 2.49061613 4.49298592 14.33077688 +Cu 5.06766312 4.51222823 14.26018785 +Cu 7.6460377 4.47684241 14.42581103 +C 6.21545906 2.87381997 16.43715605 +C 5.02433036 3.16950059 15.72542796 +C 7.52253831 3.13246062 15.94668832 +H 6.11489791 2.35125097 17.39550113 +H 3.76705367 3.70608957 16.4330329 +H 8.32107118 2.83309045 16.63385429 +O 3.63116272 5.16361776 18.45005346 +O 2.79664334 4.26364733 16.58218083 +O 2.03874375 6.28559197 17.2510209 +C 2.75907557 5.30882069 17.40506265 +H 3.56994628 5.97517527 18.98564997 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 39, +label = "CC[Pt] + [Pt]C=N <=> N=C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29712e-12,'m^2/(molecule*s)'), n=1.43612, Ea=(113.418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03477, dn = +|- 0.00440301, dEa = +|- 0.02773 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {12,S} +10 *4 C u0 p0 c0 {9,D} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 N u0 p1 c0 {11,D} {12,S} +11 *4 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01541853 1.45822957 12.20387284 +Cu 2.56360839 1.45625214 12.25069443 +Cu 5.10072683 1.45449798 12.24117524 +Cu 1.26946191 3.69019886 12.20882561 +Cu 3.8338282 3.66675384 12.22147228 +Cu 6.40393437 3.69458068 12.21076815 +Cu 2.53136928 5.92337741 12.22701848 +Cu 5.12350821 5.91699093 12.19495445 +Cu 7.69268922 5.91498347 12.22965659 +Cu -0.0589509 -0.04698599 14.30535371 +Cu 2.44390997 -0.10351216 14.32435987 +Cu 5.13046864 -0.0864563 14.37067206 +Cu 1.23364956 2.17952461 14.30147695 +Cu 3.82493998 2.17577261 14.47265709 +Cu 6.40005734 2.17775064 14.28172976 +Cu 2.5386387 4.38399114 14.32042706 +Cu 5.06043812 4.37569155 14.29530305 +Cu 7.66845113 4.38146289 14.33083097 +C 6.04237109 4.07357691 18.09444387 +C 7.41811698 3.95767909 17.51469444 +H 5.97941422 3.58747958 19.07259229 +H 5.30029021 3.60982632 17.44625744 +H 5.7259738 5.10579429 18.27110254 +H 7.64618646 3.08016535 16.91138718 +H 8.26696463 4.32560121 18.08627995 +N 4.32525479 0.81144559 16.18537211 +C 3.46796423 -0.15982358 16.00396029 +H 3.44057378 -1.07813642 16.69270408 +H 4.90076484 0.80316642 17.02773506 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 40, +label = "CC[Pt] + [Pt]N=O <=> CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69183e-12,'m^2/(molecule*s)'), n=1.54055, Ea=(124.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01189, dn = +|- 0.00152308, dEa = +|- 0.0095923 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0462502 1.50200504 12.23041001 +Cu 2.52252001 1.50923359 12.20060326 +Cu 5.12497024 1.51102819 12.23924266 +Cu 1.23080142 3.73993124 12.20543068 +Cu 3.81767774 3.73059146 12.20232042 +Cu 6.38844716 3.73287797 12.2057882 +Cu 2.53659606 5.96409818 12.22739008 +Cu 5.08459408 5.9672837 12.22114406 +Cu 7.67057272 5.94796128 12.22895611 +Cu -0.05475717 -0.02284528 14.43751825 +Cu 2.51509084 0.04244648 14.30782739 +Cu 5.07546788 0.04006843 14.3253669 +Cu 1.24954517 2.25884749 14.28683826 +Cu 3.79297263 2.25830284 14.29904731 +Cu 6.37269862 2.30424687 14.39190969 +Cu 2.50453021 4.46993894 14.29013137 +Cu 5.06775263 4.48194714 14.27299834 +Cu 7.63621583 4.4902462 14.42837185 +C 6.41869803 3.68831494 17.20269489 +C 7.27080086 3.12412454 16.0653528 +H 5.3712946 3.82676457 16.92506569 +H 6.8042233 4.65270011 17.55357296 +H 6.44385348 3.01108235 18.06851457 +H 8.31932777 3.0934373 16.41001782 +H 7.28588303 1.54945515 16.39240724 +O 7.42891393 -0.19569012 17.43570216 +N 7.46016524 0.41043968 16.37241886 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 41, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.6866e-13,'m^2/(molecule*s)'), n=1.39836, Ea=(48.0541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03823, dn = +|- 0.00483348, dEa = +|- 0.0304411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00788589 1.46907429 12.19849789 +Cu 2.57676236 1.4905086 12.2117372 +Cu 5.133535 1.47557293 12.20710135 +Cu 1.28955362 3.71975596 12.2078912 +Cu 3.85463823 3.72094039 12.2421707 +Cu 6.41251383 3.72024135 12.17474187 +Cu 2.57339936 5.93683423 12.22024446 +Cu 5.12035613 5.91707535 12.30474269 +Cu 7.71360407 5.94788571 12.21395782 +Cu 0.00275734 0.05785274 14.47312459 +Cu 2.53166749 0.03920695 14.31904443 +Cu 5.08060625 -0.0150363 14.38163429 +Cu 1.30404869 2.28238308 14.29251188 +Cu 3.80124392 2.23314795 14.35757063 +Cu 6.49260697 2.2657867 14.21087842 +Cu 2.54558441 4.50972761 14.38024168 +Cu 5.1518976 4.51186141 14.5885679 +Cu 7.68264538 4.49057176 14.281544 +O 5.4573929 2.27874024 16.77234282 +N 5.21860178 2.80498431 15.58682927 +H 5.82754907 1.19772438 16.54774591 +O 10.7343942 5.14284186 17.8980422 +C 10.46135475 5.79366756 16.95419411 +C 10.16002332 6.58392705 15.9398571 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 42, +label = "CC[Pt] + O=CC#[Pt] <=> CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84575e-20,'m^2/(molecule*s)'), n=2.72075, Ea=(80.1415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02498, dn = +|- 0.00317929, dEa = +|- 0.0200231 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00664901 1.50017707 12.18961461 +Cu 2.56941005 1.48464852 12.1875045 +Cu 5.14832563 1.49598392 12.2110938 +Cu 1.28273946 3.74267786 12.25873692 +Cu 3.8415233 3.72539807 12.21572358 +Cu 6.42903508 3.70166959 12.21662632 +Cu 2.56540376 5.93059017 12.24427386 +Cu 5.13937842 5.94293136 12.19531055 +Cu 7.72520177 5.91955057 12.26715857 +Cu 0.07468478 0.04754358 14.28695253 +Cu 2.59593654 0.02897286 14.29693348 +Cu 5.10461221 0.05104287 14.37026917 +Cu 1.32912492 2.25236674 14.25354133 +Cu 3.80791128 2.27570517 14.28276648 +Cu 6.35843215 2.27541178 14.40538654 +Cu 2.55069861 4.51021737 14.56766113 +Cu 5.10057133 4.4966168 14.25690628 +Cu 7.63102671 4.41128247 14.53461002 +C 6.16500645 3.85109528 17.29743605 +C 7.08911105 3.25645167 16.24598418 +H 5.12303814 3.91331964 16.97417127 +H 6.4935305 4.87075507 17.53409451 +H 6.1996835 3.28183424 18.23438878 +H 8.07257222 3.02620422 16.67498232 +H 6.75350265 1.87346938 16.16837203 +O 6.38821351 -1.57089254 16.71392895 +C 6.42702215 -0.2990777 16.84283211 +C 6.54419794 0.56935881 15.73403161 +H 6.37591836 0.10945305 17.86376045 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 43, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.79749e-14,'m^2/(molecule*s)'), n=1.79597, Ea=(96.7964,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0359, dn = +|- 0.00454416, dEa = +|- 0.028619 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00751929 1.48863517 12.20609603 +Cu 2.57071011 1.4842741 12.19114532 +Cu 5.14876959 1.48711299 12.22658368 +Cu 1.26978948 3.72461649 12.20306763 +Cu 3.85552114 3.71866973 12.19584726 +Cu 6.4288772 3.72013601 12.19331436 +Cu 2.56650266 5.94756643 12.22218251 +Cu 5.13398559 5.95262228 12.20772444 +Cu 7.73113356 5.92998057 12.30034241 +Cu 0.05395258 0.03302773 14.41380591 +Cu 2.56994093 0.05781791 14.30915138 +Cu 5.08808404 0.04648525 14.52021626 +Cu 1.31549283 2.27299317 14.26416197 +Cu 3.81946086 2.28493445 14.28165307 +Cu 6.40588374 2.34346309 14.31790725 +Cu 2.53436201 4.49707892 14.30254493 +Cu 5.10408044 4.51552289 14.25320715 +Cu 7.65674746 4.48626697 14.54864798 +C 6.16705416 3.92252795 17.22411193 +C 7.06181002 3.24425848 16.19207016 +H 5.12563652 3.99750602 16.89634186 +H 6.51031311 4.9413693 17.43618394 +H 6.18048726 3.37397735 18.17365438 +H 8.05424529 3.02792289 16.61070442 +H 6.71096239 1.90786967 16.17118589 +N 6.48462594 0.75534756 15.59495462 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 44, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76252e-10,'m^2/(molecule*s)'), n=0.505351, Ea=(98.5234,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00882, dn = +|- 0.00113114, dEa = +|- 0.00712391 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01442086 1.45006476 12.22907516 +Cu 2.55562639 1.44028179 12.24721773 +Cu 5.13806704 1.43741171 12.19339333 +Cu 1.2689681 3.65591257 12.28395437 +Cu 3.86311938 3.66728442 12.21568528 +Cu 6.42747578 3.67006271 12.22289466 +Cu 2.56855272 5.87915561 12.19776365 +Cu 5.14026056 5.88832722 12.21526136 +Cu 7.71085297 5.87239213 12.21995902 +Cu -0.00197583 -0.06968212 14.30569721 +Cu 2.57458281 -0.0743747 14.32621915 +Cu 5.15935374 -0.05903163 14.29029467 +Cu 1.3092736 2.14236301 14.47407961 +Cu 3.87794155 2.16348042 14.29724611 +Cu 6.41336994 2.1410922 14.27427166 +Cu 2.60766977 4.40282274 14.30404012 +Cu 5.13635425 4.39761008 14.38673202 +Cu 7.66753739 4.41143699 14.42833055 +C 7.42273039 5.5153624 17.33256522 +C 7.02200248 4.43573673 16.33580221 +H 6.66531177 6.29902109 17.44635683 +H 8.36598047 6.00105807 17.07031731 +H 7.5474331 5.06368711 18.32826094 +H 6.07188383 3.9831868 16.65435638 +H 7.94607588 3.40043876 16.46791638 +O 2.12433011 2.49006842 17.4423732 +N 1.00459642 2.37054101 16.53691116 +H 0.45664406 1.6284222 16.98514942 +H 2.77768025 2.99540759 16.9251631 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 45, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.475e-16,'m^2/(molecule*s)'), n=1.64276, Ea=(116.703,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01648, dn = +|- 0.00210533, dEa = +|- 0.0132593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00798374 1.46683723 12.21102698 +Cu 2.56144417 1.42677251 12.23267567 +Cu 5.14676701 1.46381028 12.23638497 +Cu 1.27502708 3.68865284 12.21209143 +Cu 3.85185717 3.6760578 12.19198124 +Cu 6.41808013 3.68506016 12.20886207 +Cu 2.56041007 5.91808254 12.19760589 +Cu 5.14322871 5.91749915 12.23032201 +Cu 7.69086913 5.88408978 12.25872331 +Cu -0.04770378 -0.04988631 14.29709781 +Cu 2.53487849 -0.04682244 14.4537317 +Cu 5.13197179 -0.06337408 14.30315843 +Cu 1.277845 2.15200496 14.30678288 +Cu 3.83323219 2.16945672 14.29296211 +Cu 6.43383571 2.17841518 14.43453712 +Cu 2.56099303 4.3929441 14.28819962 +Cu 5.082019 4.39668622 14.27767052 +Cu 7.67869665 4.34621597 14.36315808 +C 6.14390231 2.85137101 17.1742181 +C 7.15132911 3.39767099 16.14426904 +H 5.10758244 3.10757028 16.93569763 +H 6.36648643 3.28892851 18.15911883 +H 6.19402462 1.76406747 17.2992611 +H 8.15743789 3.14149285 16.50585219 +H 6.90405933 4.83664642 16.31661975 +O 6.60877302 5.99904225 16.40820843 +C 5.82979027 6.41822682 17.53705034 +H 6.35258468 6.15689661 18.46292236 +H 5.69919296 7.50385137 17.50620329 +H 4.83759302 5.94851991 17.53787643 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 46, +label = "COCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.88312e-11,'m^2/(molecule*s)'), n=0.46183, Ea=(76.9479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01064, dn = +|- 0.00136399, dEa = +|- 0.00859034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {12,S} {18,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {19,S} +13 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +53 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04011805 1.51060705 12.19693855 +Cu 2.63337058 1.52096772 12.2292331 +Cu 5.1796179 1.49477534 12.27899408 +Cu 1.33198467 3.73468355 12.20534396 +Cu 3.89873641 3.73029815 12.21620631 +Cu 6.47190736 3.73424073 12.20144074 +Cu 2.60286153 5.96747297 12.2216208 +Cu 5.19093936 5.9674703 12.17757918 +Cu 7.76745094 5.97107676 12.22612324 +Cu 0.08498061 0.04962187 14.26669106 +Cu 2.62906496 0.04536085 14.2909807 +Cu 5.1984456 -0.00022088 14.5734899 +Cu 1.34636726 2.26635057 14.31723557 +Cu 3.8920521 2.30803022 14.3696706 +Cu 6.53424542 2.28833136 14.3035108 +Cu 2.62691452 4.50227247 14.29963503 +Cu 5.22109417 4.52808073 14.25775292 +Cu 7.78383348 4.49516637 14.30729747 +O 3.17181504 2.96815227 17.8440723 +O 4.84351345 2.46784498 16.34313859 +C 4.54612015 3.16131383 17.52002545 +C 2.84692867 3.50751089 19.1301647 +H 5.17830759 2.78329161 18.34338206 +H 4.75239158 4.2315217 17.36549193 +H 3.07157483 4.57790605 19.1845224 +H 3.38991939 2.97993501 19.92554283 +H 1.77643814 3.35853578 19.26836065 +O 6.3624331 -0.3445274 17.29075569 +C 4.05589282 -0.64488334 17.50205904 +C 5.173815 -0.06787966 16.67495438 +H 3.0861065 -0.32615842 17.1190772 +H 4.16036082 -0.29677337 18.53964037 +H 4.08765045 -1.74063195 17.52419685 +H 4.9974166 1.31953949 16.46593538 +H 7.08240798 0.05968641 16.76694136 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 47, +label = "CCO[Pt] + CC[Pt] <=> CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10111e-11,'m^2/(molecule*s)'), n=0.639747, Ea=(111.263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01777, dn = +|- 0.00226897, dEa = +|- 0.0142899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00340354 1.42694454 12.19628781 +Cu 2.56481591 1.43222084 12.18825104 +Cu 5.13986195 1.44276185 12.19520953 +Cu 1.27306761 3.66199365 12.22609946 +Cu 3.86915635 3.67612657 12.22564576 +Cu 6.42170559 3.64287489 12.25527742 +Cu 2.57638308 5.88809867 12.20961199 +Cu 5.12328494 5.87179934 12.26356733 +Cu 7.70224144 5.86570567 12.20526124 +Cu -0.00157138 -0.06072667 14.45731008 +Cu 2.58056879 -0.04857246 14.2824999 +Cu 5.12204138 -0.09375087 14.26869272 +Cu 1.30792454 2.15701464 14.28663887 +Cu 3.84309861 2.15410885 14.28950174 +Cu 6.42027624 2.06243834 14.29685124 +Cu 2.58204852 4.37864217 14.30779091 +Cu 5.13766259 4.3734787 14.41361843 +Cu 7.73619584 4.40239124 14.37248692 +O 6.55055829 3.98915137 16.21693618 +C 6.48107216 4.64922026 17.50301964 +C 5.19921421 4.28030939 18.23853329 +H 7.36989904 4.37155578 18.08375596 +H 6.52715064 5.72818842 17.31925276 +H 4.32696576 4.5575796 17.64233587 +H 5.14985844 3.2076206 18.43559517 +H 5.14506019 4.80876114 19.19482581 +C 6.31961861 0.61322649 17.1276706 +C 7.1377456 1.37483966 16.07230432 +H 6.62313638 -0.43003265 17.25961001 +H 5.25006322 0.61211478 16.89241734 +H 6.4359324 1.09471814 18.10969238 +H 8.16796484 1.49356934 16.44739672 +H 6.75446679 2.83165852 16.21408794 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 48, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.94866e-13,'m^2/(molecule*s)'), n=0.0545024, Ea=(91.898,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01483, dn = +|- 0.0018968, dEa = +|- 0.011946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00538173 1.49136403 12.20155592 +Cu 2.55720662 1.48577764 12.21168073 +Cu 5.13441786 1.49428115 12.18614585 +Cu 1.27229845 3.72348496 12.17852983 +Cu 3.85830225 3.73168813 12.22040359 +Cu 6.38712517 3.74205939 12.2253618 +Cu 2.56339965 5.94553934 12.18529752 +Cu 5.13892847 5.92797707 12.27838385 +Cu 7.68554223 5.95476929 12.20942295 +Cu -0.03124199 0.04629947 14.29582372 +Cu 2.59159815 0.06997748 14.35427641 +Cu 5.14117061 0.0625487 14.28341189 +Cu 1.27247534 2.29941668 14.28029999 +Cu 3.85915437 2.29144711 14.26131297 +Cu 6.40821074 2.29170766 14.26420061 +Cu 2.53960556 4.50547501 14.27614107 +Cu 5.0419003 4.50649506 14.92393939 +Cu 7.71562725 4.49916102 14.26624046 +C 4.32166949 3.06964906 17.64630227 +C 5.50047343 3.8219879 17.07155642 +H 4.67392765 2.42631593 18.46459598 +H 3.82458205 2.41975226 16.92307249 +H 3.56908126 3.73325838 18.0792978 +H 6.2479717 3.17804219 16.60444091 +H 6.01152267 4.44405619 17.80211345 +O 3.99427457 6.19822887 17.20046693 +O 6.07197041 6.58058372 16.49371913 +C 5.05422731 5.8605876 16.39770103 +H 3.2373833 5.63169449 16.97328376 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 49, +label = "C=C(C)[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.59224e-16,'m^2/(molecule*s)'), n=2.57331, Ea=(86.8213,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02087, dn = +|- 0.00266113, dEa = +|- 0.0167597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02338361 1.49678887 12.24042543 +Cu 2.55571832 1.48644267 12.20015873 +Cu 5.14527645 1.4987653 12.24342229 +Cu 1.26969672 3.7027284 12.21836509 +Cu 3.84080521 3.71704583 12.20384068 +Cu 6.41364414 3.69912443 12.23810708 +Cu 2.56325203 5.94547942 12.20717846 +Cu 5.13079596 5.93962304 12.20529016 +Cu 7.67143954 5.95452493 12.21388027 +Cu -0.05711078 -0.0652791 14.33467853 +Cu 2.49380914 0.04223156 14.41430164 +Cu 5.07595752 0.01877639 14.29335286 +Cu 1.32152762 2.27618671 14.35192904 +Cu 3.81936763 2.26120683 14.30616496 +Cu 6.35937216 2.269874 14.54482173 +Cu 2.50741051 4.47829787 14.31480571 +Cu 5.08469699 4.45107366 14.31704926 +Cu 7.66277053 4.50090892 14.28661983 +C 5.56759732 1.58229766 17.46394077 +C 7.12589603 3.49503765 17.2787261 +C 6.54953535 2.42790071 16.68473881 +H 5.79194701 0.51509023 17.35616544 +H 4.54538969 1.71888881 17.09698087 +H 5.58212935 1.82737749 18.53313112 +H 6.85709217 3.80736867 18.28946272 +H 7.91362654 4.07641564 16.80201016 +C 1.44385565 0.51265003 17.13296345 +C 1.03131647 0.83299009 15.71280434 +H 1.60201456 1.4329036 17.70967861 +H 0.66479784 -0.06638003 17.6471025 +H 2.36604978 -0.07384109 17.18967186 +H -0.1070081 1.67059931 15.96222523 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 50, +label = "C=CC#[Pt] + C[Pt] <=> C=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02284e-11,'m^2/(molecule*s)'), n=0.810116, Ea=(141.195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04195, dn = +|- 0.00529491, dEa = +|- 0.0333472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05426944 1.50133567 12.20817376 +Cu 2.52260853 1.50437145 12.26561007 +Cu 5.09487589 1.49822236 12.20228676 +Cu 1.25566136 3.69161112 12.22263582 +Cu 3.83119794 3.71041954 12.22095766 +Cu 6.3782561 3.71864574 12.20674863 +Cu 2.55365358 5.94228383 12.22486559 +Cu 5.08084851 5.93308603 12.25421366 +Cu 7.6491965 5.95150001 12.18623362 +Cu -0.05368196 -0.02229044 14.42573464 +Cu 2.50496554 -0.03993851 14.33739955 +Cu 5.04252975 -0.05286966 14.26873336 +Cu 1.19219456 2.15938883 14.42233848 +Cu 3.76394784 2.17920568 14.43060277 +Cu 6.33934611 2.18109559 14.29969302 +Cu 2.49052299 4.41672846 14.30147595 +Cu 5.06674076 4.43782825 14.45639141 +Cu 7.64734338 4.45390761 14.27086859 +C 4.50874497 2.93198725 17.15120446 +C 3.52179662 3.70626516 17.6711644 +C 5.02881798 2.96293168 15.80261282 +H 4.95537499 2.19768106 17.82403923 +H 3.03031352 4.47401427 17.08395985 +H 3.20177254 3.5793784 18.69760711 +C 7.51445664 1.49039349 15.95187001 +H 8.13558663 2.13740959 16.58435566 +H 7.15003214 0.67262989 16.58609132 +H 6.24327817 2.32988201 16.01083342 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 51, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72575e-08,'m^2/(molecule*s)'), n=0.0574304, Ea=(11.2108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08356, dn = +|- 0.0103396, dEa = +|- 0.0651184 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0190865 1.51075916 12.21577317 +Cu 2.63062236 1.51891047 12.20787473 +Cu 5.16135208 1.48435881 12.31704549 +Cu 1.33597751 3.73018502 12.17793385 +Cu 3.90568753 3.73383419 12.21904254 +Cu 6.46601444 3.73146019 12.20971094 +Cu 2.57247485 5.96603685 12.25747561 +Cu 5.178971 5.95288235 12.23030153 +Cu 7.74621556 5.96795462 12.15339451 +Cu 0.04378358 0.05879024 14.29974178 +Cu 2.69167625 0.11584398 14.30316367 +Cu 5.23868085 -0.06772123 15.16215957 +Cu 1.39619918 2.28371934 14.28767998 +Cu 3.93668292 2.32455484 14.4413139 +Cu 6.56258744 2.29371516 14.35815612 +Cu 2.65079652 4.51197498 14.30615581 +Cu 5.21411561 4.5509365 14.35875486 +Cu 7.8610884 4.51901479 14.23253772 +C 5.67443472 0.89389229 17.02738647 +C 5.53128689 2.15069392 16.44486553 +C 5.3895887 3.31026645 15.91959345 +H 4.89886912 0.57248453 17.7178412 +H 6.68336409 0.60122424 17.30629322 +O 6.92268634 5.337297 16.85478455 +C 7.38625921 5.72747373 15.71541708 +H 6.20765272 4.54910555 16.68189115 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 52, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35235e-09,'m^2/(molecule*s)'), n=0.021253, Ea=(115.376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01543, dn = +|- 0.00197327, dEa = +|- 0.0124276 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00979711 1.45493178 12.27059095 +Cu 2.57037383 1.44322119 12.19268761 +Cu 5.15410371 1.45699947 12.23847056 +Cu 1.28623488 3.67679577 12.1834959 +Cu 3.85863141 3.67047248 12.19060024 +Cu 6.4239393 3.64002268 12.21359403 +Cu 2.57988445 5.91014786 12.21611907 +Cu 5.13109254 5.91041612 12.20841804 +Cu 7.71281659 5.89935024 12.19214938 +Cu 0.04576212 -0.07404049 14.3539092 +Cu 2.5914533 -0.06803084 14.28201523 +Cu 5.14141452 -0.06356884 14.3013062 +Cu 1.33652546 2.18625403 14.28887116 +Cu 3.8484737 2.16591731 14.28820976 +Cu 6.39333635 2.16117215 14.8021308 +Cu 2.57799946 4.37457447 14.27812036 +Cu 5.14935136 4.3762626 14.26056609 +Cu 7.71641325 4.37087872 14.25011955 +C 6.56879099 2.83464701 16.93631137 +H 6.92310874 2.30294365 17.81428349 +H 5.56592296 3.22728707 17.08204339 +H 7.29389688 3.60429142 16.67422985 +O 5.27865851 0.47482369 16.97933649 +O 7.48159646 0.17452891 16.50881332 +C 6.4269672 0.82037575 16.2799039 +H 5.52767352 -0.26513175 17.56707624 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 53, +label = "CC(C)[Pt] + CC=[Pt] <=> CC(C)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28597e-14,'m^2/(molecule*s)'), n=1.3468, Ea=(79.2188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02179, dn = +|- 0.00277682, dEa = +|- 0.0174883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02374271 1.51216438 12.2123295 +Cu 2.61493607 1.50721336 12.19950207 +Cu 5.1963942 1.49114053 12.30081646 +Cu 1.31740358 3.72995297 12.2149422 +Cu 3.88217567 3.73399949 12.22623962 +Cu 6.44974667 3.70889433 12.22149559 +Cu 2.59767267 5.94649136 12.20233311 +Cu 5.18082086 5.95029722 12.18647952 +Cu 7.76221139 5.96097411 12.22085985 +Cu 0.09373087 0.04593304 14.22054805 +Cu 2.63065999 0.03742227 14.29556781 +Cu 5.19741145 -0.05040944 14.41413403 +Cu 1.34500282 2.26106087 14.30004367 +Cu 3.879126 2.27505515 14.3078637 +Cu 6.45904557 2.29534049 14.65891566 +Cu 2.62043884 4.48893136 14.40396871 +Cu 5.19628999 4.49345757 14.29907176 +Cu 7.74780117 4.44733654 14.29007982 +C 7.52063525 1.94404518 17.59334512 +C 5.0673466 2.41891375 17.45439928 +C 6.29357771 1.93746979 16.70579731 +H 7.73867982 2.96610604 17.91666713 +H 8.41128413 1.54662999 17.10136378 +H 7.34288541 1.36279855 18.51212127 +H 5.01277966 1.99594551 18.46947331 +H 5.10943476 3.50992093 17.56410709 +H 4.13408804 2.18495518 16.93116884 +H 6.05902003 0.7987044 16.34488869 +C 5.17959678 -1.18692382 17.39412638 +C 5.97655942 -0.64059912 16.22879911 +H 5.38202691 -0.61459182 18.31013966 +H 4.10242288 -1.19126478 17.21629436 +H 5.50061665 -2.21289063 17.60732239 +H 7.04480093 -0.72424892 16.47655822 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 54, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04801e-13,'m^2/(molecule*s)'), n=1.44689, Ea=(51.7826,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01705, dn = +|- 0.002178, dEa = +|- 0.013717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02993135 1.51549479 12.21200833 +Cu 2.51341601 1.51208091 12.21705087 +Cu 5.12417502 1.49556203 12.20177332 +Cu 1.29300486 3.73389514 12.26486372 +Cu 3.83162664 3.7265983 12.22578626 +Cu 6.40357028 3.73241985 12.18682258 +Cu 2.54774855 5.92801629 12.24319541 +Cu 5.10440396 5.97068251 12.19193963 +Cu 7.71935285 5.94326101 12.24524356 +Cu 0.0063686 0.0502464 14.30240764 +Cu 2.55847082 0.05411687 14.30394917 +Cu 5.13009619 0.05597566 14.41449205 +Cu 1.2533691 2.28796526 14.45525433 +Cu 3.78662821 2.21542398 14.26284592 +Cu 6.29475542 2.35868446 14.28665035 +Cu 2.62176769 4.42780628 14.53637726 +Cu 5.13079354 4.56399918 14.25311784 +Cu 7.67695344 4.50062312 14.35157012 +C 6.80700823 1.92333526 16.40550699 +C 7.67192984 2.92990405 15.90588587 +C 6.48150239 0.72860798 15.72027733 +H 6.30680418 2.10377922 17.36649009 +H 7.75495058 3.78186921 16.5855617 +O 4.01956756 3.66901077 17.00601099 +C 2.28488159 5.22982222 17.39436076 +C 2.96072776 4.34532757 16.50827864 +H 1.19950301 5.2491845 17.34988171 +H 2.6632514 5.29973905 18.42251489 +H 2.42553883 6.31392604 16.72079489 +H 4.07183027 3.77174232 17.97886003 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 55, +label = "[Pt]CCC#[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.87652e-07,'m^2/(molecule*s)'), n=0.184639, Ea=(-46.3791,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04633, dn = +|- 0.00583453, dEa = +|- 0.0367457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03799741 1.50280344 12.22961303 +Cu 2.57709674 1.49123783 12.24505595 +Cu 5.12845826 1.48367667 12.23150408 +Cu 1.27810969 3.70704943 12.19389886 +Cu 3.84457819 3.71846119 12.20953728 +Cu 6.40006835 3.71627692 12.21908387 +Cu 2.55804314 5.94789482 12.21199246 +Cu 5.14689654 5.93925482 12.27937191 +Cu 7.68422167 5.94937511 12.19552836 +Cu -0.04893529 0.03089826 14.31745094 +Cu 2.54749069 0.04966637 14.4408642 +Cu 5.07817787 -0.03706942 14.35180324 +Cu 1.23884363 2.24663743 14.30450999 +Cu 3.81966977 2.30540214 14.35666807 +Cu 6.37478966 2.24890991 14.4235805 +Cu 2.50290491 4.48598586 14.29664969 +Cu 5.09072713 4.48148066 14.41617131 +Cu 7.68017298 4.44338158 14.24629173 +C 4.98707922 3.64407786 17.23904411 +C 6.1604339 2.74839333 17.02141359 +C 5.05360985 2.91326247 15.90247562 +H 4.22007761 3.31187607 17.93552995 +H 5.14940891 4.71760385 17.27566689 +H 7.13571097 3.20543064 16.89298944 +H 6.1912295 1.80092164 17.54956429 +O 3.94187382 0.75031775 17.00531041 +C 3.48342639 -0.14225918 16.18840555 +H 3.31296654 -1.07651946 16.74228679 +H 4.25670151 1.66269455 16.40874107 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 56, +label = "C=C=C[Pt] + C[Pt] <=> C=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000888609,'m^2/(molecule*s)'), n=-0.52519, Ea=(138.039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02114, dn = +|- 0.00269563, dEa = +|- 0.016977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01604287 1.47942611 12.21064383 +Cu 2.57897421 1.47709392 12.21534217 +Cu 5.13519594 1.46701004 12.20067865 +Cu 1.28192245 3.69100349 12.19525623 +Cu 3.86530843 3.70002905 12.24965768 +Cu 6.40655579 3.69854555 12.23681504 +Cu 2.56761676 5.92056037 12.19834226 +Cu 5.13534415 5.89210135 12.20739028 +Cu 7.70354486 5.92078562 12.20092446 +Cu -0.01793386 -0.05883187 14.27442342 +Cu 2.55522743 -0.05925176 14.27374653 +Cu 5.12381293 -0.06735955 14.3023237 +Cu 1.26841838 2.17066405 14.29015822 +Cu 3.82174546 2.1680626 14.35643841 +Cu 6.4240205 2.15157023 14.34011107 +Cu 2.52521206 4.40858983 14.29945718 +Cu 5.11604106 4.48582986 14.72708211 +Cu 7.70781856 4.39625039 14.293992 +C 5.06227777 1.0861634 18.08683666 +C 5.08560983 1.78347487 16.96215113 +C 5.13255767 2.50121424 15.87553695 +H 5.97963714 0.80735513 18.59385376 +H 4.12384782 0.76832181 18.52891346 +H 5.20882299 3.79335991 16.30385539 +C 1.47492185 -1.53168296 16.97732051 +H 2.31767333 -1.92034051 17.55316172 +H 0.53521936 -1.62868663 17.52307575 +H 1.65558296 -0.48227562 16.75047286 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 57, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53319e-11,'m^2/(molecule*s)'), n=0.49806, Ea=(86.6632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01618, dn = +|- 0.00206731, dEa = +|- 0.0130199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03474767 1.49949359 12.19306478 +Cu 2.60900259 1.49894332 12.2126575 +Cu 5.17188781 1.49394146 12.21871094 +Cu 1.31127709 3.73476008 12.21898868 +Cu 3.909406 3.73820129 12.21455351 +Cu 6.457138 3.74528161 12.25536265 +Cu 2.59652687 5.95497342 12.22845703 +Cu 5.18550764 5.94603786 12.24513939 +Cu 7.754308 5.95688703 12.19334265 +Cu 0.06043035 0.03354217 14.30731287 +Cu 2.64373969 0.03241425 14.3076506 +Cu 5.19693703 0.02803871 14.43700741 +Cu 1.33787948 2.25649719 14.30491324 +Cu 3.91128033 2.25302504 14.29673561 +Cu 6.49211932 2.22682581 14.28291344 +Cu 2.63206947 4.46643609 14.29472523 +Cu 5.12204477 4.4301903 14.60156372 +Cu 7.77077112 4.50360498 14.35206951 +O 5.66870341 3.29290534 17.37526043 +C 4.64780103 5.377872 17.62685954 +C 5.44704352 4.4769965 16.72240582 +H 4.58423475 6.38843787 17.22247925 +H 3.63206781 4.98245635 17.7303233 +H 5.09060759 5.41175599 18.6298315 +H 6.15789933 2.68896101 16.78364027 +C 7.71140892 5.86391332 16.00931511 +H 7.28639591 6.73751035 16.52336295 +H 8.46955582 5.44657861 16.68345833 +H 6.50386683 5.00383657 16.33001312 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 58, +label = "C=CC[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.87982e-11,'m^2/(molecule*s)'), n=0.70781, Ea=(165.084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02307, dn = +|- 0.00293847, dEa = +|- 0.0185064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03502457 1.50356465 12.27048954 +Cu 2.53903122 1.49891669 12.20635144 +Cu 5.12855816 1.49902136 12.22350863 +Cu 1.26304345 3.70366444 12.22790858 +Cu 3.83471466 3.71984569 12.20656282 +Cu 6.40490226 3.70910973 12.22307748 +Cu 2.56221602 5.95299142 12.22121833 +Cu 5.11278706 5.95132079 12.2041939 +Cu 7.65934207 5.96086936 12.20867292 +Cu -0.03959781 -0.04667287 14.38832138 +Cu 2.50114006 0.04694359 14.36283606 +Cu 5.07297871 0.00941379 14.28078863 +Cu 1.30265463 2.27512225 14.40380976 +Cu 3.80367792 2.26596766 14.30783216 +Cu 6.31594542 2.28112071 14.43589151 +Cu 2.50919025 4.48021964 14.32070325 +Cu 5.07832484 4.47192744 14.30408786 +Cu 7.65813555 4.4964332 14.29021322 +C 5.72986438 1.32223481 17.30800097 +C 6.46341507 2.21205478 16.44128312 +C 5.27659814 1.6461334 18.54315847 +H 5.50149784 0.32650651 16.9253965 +H 6.77973555 3.12454845 16.96455363 +H 7.7545121 1.5851628 16.13068922 +H 4.66397347 0.95824892 19.11426608 +H 5.45225154 2.62696753 18.9727375 +C 1.61160946 0.38329985 17.11042318 +C 1.44972517 0.9450486 18.33323368 +C 1.03109118 0.83592134 15.86942637 +H 2.22774753 -0.51659336 17.06027966 +H 0.8448232 1.83134057 18.48068156 +H 1.91504431 0.51403169 19.21015925 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 59, +label = "CC(C)[Pt] + C#[Pt] <=> CC(C)=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.13011e-14,'m^2/(molecule*s)'), n=1.81321, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03505, dn = +|- 0.00443904, dEa = +|- 0.027957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02356888 1.49767658 12.24686838 +Cu 2.5508278 1.49031052 12.20678713 +Cu 5.13853098 1.49900028 12.23093751 +Cu 1.26575449 3.70393231 12.22012237 +Cu 3.83995048 3.71567019 12.20998299 +Cu 6.40817621 3.69742903 12.24149468 +Cu 2.56539044 5.94864024 12.2141611 +Cu 5.12815581 5.94294692 12.19959254 +Cu 7.66664618 5.95647687 12.20786026 +Cu -0.03695931 -0.05667636 14.34255419 +Cu 2.50529499 0.03109581 14.39607942 +Cu 5.07056683 0.01274691 14.27550134 +Cu 1.292275 2.28757778 14.37812458 +Cu 3.79552907 2.26189442 14.30858722 +Cu 6.28840086 2.27732549 14.58617145 +Cu 2.50868339 4.48093566 14.31285999 +Cu 5.07932165 4.46597082 14.31115657 +Cu 7.65664645 4.49186079 14.29223116 +C 6.87552096 3.17660613 17.47041089 +C 5.74908763 0.95004126 17.37320071 +C 6.49249662 2.0095194 16.60094896 +H 5.97076461 3.78013903 17.63898599 +H 7.61135358 3.83658589 17.00521216 +H 7.23782545 2.8661056 18.45997433 +H 5.72205644 -0.01464409 16.8591597 +H 6.15441521 0.80521408 18.3840927 +H 4.70560534 1.27943733 17.48763453 +H 7.72607377 1.39800473 16.18449864 +C 1.06426138 0.85302526 15.75405091 +H 1.59032419 0.54840275 16.66985839 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 60, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.97286e-14,'m^2/(molecule*s)'), n=-0.0238198, Ea=(51.3281,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00203, dn = +|- 0.000261023, dEa = +|- 0.00164392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02569878 1.40347897 12.28396451 +Cu 2.5595592 1.4004607 12.19694559 +Cu 5.15831494 1.4274787 12.25822544 +Cu 1.27646816 3.63193 12.19770531 +Cu 3.8518815 3.62476513 12.18912898 +Cu 6.43010285 3.61653664 12.20852742 +Cu 2.57069054 5.86559262 12.21502567 +Cu 5.12656345 5.86215573 12.20988212 +Cu 7.71888144 5.86007383 12.21149153 +Cu 0.04915661 -0.18051295 14.34303446 +Cu 2.57607774 -0.15784146 14.29188627 +Cu 5.12857319 -0.11024616 14.3353061 +Cu 1.28471228 2.09046075 14.30397788 +Cu 3.80805029 2.0692668 14.29336764 +Cu 6.3260105 2.06564127 14.9322203 +Cu 2.54906076 4.28568124 14.26743433 +Cu 5.13144487 4.27280668 14.24675821 +Cu 7.67798464 4.27623841 14.30439975 +C 5.53985445 3.46943714 17.46622662 +C 7.82377758 2.4740976 17.53213185 +C 6.63320585 2.57495136 16.92105467 +H 5.55667273 3.48775444 18.5634452 +H 4.54201643 3.16378959 17.1443032 +H 5.67609292 4.49952485 17.11131181 +H 8.06024065 3.06865228 18.41536132 +H 8.58657805 1.76726158 17.21828443 +O 7.17500086 -0.19685999 16.33698801 +C 5.05819604 0.2270422 17.35932843 +C 6.12472432 0.52449589 16.31516435 +H 4.22458482 0.92613625 17.31625625 +H 4.67222314 -0.78025636 17.16684052 +H 5.50823678 0.23214519 18.35691589 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 61, +label = "NC[Pt] + C=C=[Pt] <=> NC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67182e-07,'m^2/(molecule*s)'), n=0.64052, Ea=(92.5024,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03038, dn = +|- 0.00385565, dEa = +|- 0.0242828 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -9.273e-05 1.50073221 12.21899044 +Cu 2.57734167 1.48178694 12.21027816 +Cu 5.15601782 1.50321304 12.22178097 +Cu 1.26589263 3.72862822 12.22783024 +Cu 3.88313731 3.73061331 12.21608951 +Cu 6.42851497 3.69900901 12.2577746 +Cu 2.57885168 5.94340099 12.20313801 +Cu 5.15207852 5.94483495 12.20546673 +Cu 7.70907308 5.94158403 12.20313938 +Cu 0.03555935 0.04170724 14.29704982 +Cu 2.6109606 0.05013825 14.37351731 +Cu 5.17766018 0.03527096 14.28470897 +Cu 1.33366035 2.26957882 14.29230348 +Cu 3.86764929 2.28364404 14.29259421 +Cu 6.4478694 2.17161504 14.44854567 +Cu 2.58562909 4.5060578 14.30626753 +Cu 5.13624747 4.53264658 14.36331458 +Cu 7.74061129 4.53097176 14.37329827 +N 5.75658089 1.89567437 17.42262011 +C 6.68968894 2.34112062 16.5288968 +H 7.69522486 2.24447446 16.95477591 +H 6.60660991 3.54104416 16.19491806 +H 4.78983369 1.8048142 17.147842 +H 6.00075264 1.53663441 18.33277403 +C 6.18319674 5.54017761 17.12514472 +C 6.48103343 5.02114254 15.91771444 +H 5.78440282 6.54496065 17.26222292 +H 6.30904752 4.97074415 18.04621435 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 62, +label = "C[Pt] + C=C=[Pt] <=> C=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84435e-10,'m^2/(molecule*s)'), n=1.71009, Ea=(135.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0288, dn = +|- 0.00365797, dEa = +|- 0.0230378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0233336 1.47321322 12.26540407 +Cu 2.59028319 1.47322881 12.26709856 +Cu 5.13803097 1.47322043 12.21493435 +Cu 1.2839901 3.67822151 12.18039901 +Cu 3.85590041 3.69773252 12.20448019 +Cu 6.42002691 3.69802911 12.20440321 +Cu 2.58641254 5.93623254 12.22347332 +Cu 5.13801421 5.92254778 12.21365033 +Cu 7.68949748 5.93692772 12.22275588 +Cu -0.00530837 -0.0505484 14.4294426 +Cu 2.56425902 -0.04988974 14.42866054 +Cu 5.13517874 -0.06202008 14.31470361 +Cu 1.27901791 2.18072664 14.32013956 +Cu 3.87362512 2.16285661 14.42750599 +Cu 6.39504677 2.16535838 14.42654622 +Cu 2.52798298 4.39471639 14.25995616 +Cu 5.13450104 4.39244123 14.29228583 +Cu 7.74300634 4.39575995 14.25856382 +C 5.13859053 3.04705794 15.97504703 +H 6.02383394 2.87805624 16.6027661 +H 4.25377946 2.87710668 16.60301194 +H 5.13837353 4.52315423 16.06499071 +C 5.13357343 6.40373702 17.15791741 +C 5.1385518 5.91768641 15.89866826 +H 5.13381159 7.4737145 17.354252 +H 5.12706205 5.76606216 18.04110274 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 63, +label = "CC[Pt] + vacantX <=> C[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85527e-11,'m^2/(molecule*s)'), n=0.776818, Ea=(151.434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10819, dn = +|- 0.0132357, dEa = +|- 0.0833579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00332908 1.47102972 12.1845028 +Cu 2.54901898 1.48300341 12.21327597 +Cu 5.14922193 1.48292177 12.21424321 +Cu 1.26871266 3.70638664 12.23155052 +Cu 3.85010475 3.69157477 12.19588664 +Cu 6.43307589 3.70421845 12.23667785 +Cu 2.56418785 5.92660556 12.19635325 +Cu 5.13786231 5.92263863 12.19574038 +Cu 7.70444568 5.891445 12.22860493 +Cu -0.0135507 -0.06940098 14.30275897 +Cu 2.54053517 -0.04465892 14.27873171 +Cu 5.12845449 -0.05342754 14.27852292 +Cu 1.23618442 2.17433176 14.32520702 +Cu 3.8362027 2.17127998 14.29179534 +Cu 6.4315065 2.15873283 14.33162473 +Cu 2.57270115 4.40075565 14.28473085 +Cu 5.0996794 4.40464034 14.28316019 +Cu 7.6843261 4.47746061 14.87030562 +C 7.5804911 5.01081769 16.90048906 +C 7.68524554 2.81353337 15.9313839 +H 6.54844214 4.92457313 17.23175951 +H 7.85433459 6.05631183 16.75282264 +H 8.27296654 4.54699321 17.5968191 +H 6.81806203 2.6052317 16.56792451 +H 8.56307162 2.58779563 16.5474619 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 64, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54582e-14,'m^2/(molecule*s)'), n=1.87276, Ea=(66.4716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00149944, dEa = +|- 0.00944345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0047008 1.45015924 12.19395447 +Cu 2.57393461 1.46850121 12.22103333 +Cu 5.12720807 1.46603441 12.21571218 +Cu 1.28076648 3.69399359 12.18917428 +Cu 3.85373584 3.67530828 12.22074477 +Cu 6.4106328 3.69379364 12.20835496 +Cu 2.5572705 5.92823095 12.22186804 +Cu 5.1557844 5.88737762 12.27835126 +Cu 7.70292206 5.93195568 12.22699874 +Cu 0.00385423 -0.07059068 14.31965889 +Cu 2.5301498 -0.04644489 14.42015916 +Cu 5.17597298 -0.05825159 14.40430405 +Cu 1.21856065 2.19179007 14.28447084 +Cu 3.75395606 2.23171584 14.39059614 +Cu 6.44293637 2.16446454 14.28260213 +Cu 2.50411811 4.42785172 14.26000906 +Cu 5.10703182 4.32762661 14.50083568 +Cu 7.67239544 4.39717473 14.28816088 +C 3.84432338 3.41553748 17.20185992 +C 4.65098209 2.80513809 16.07818753 +H 4.35676844 4.33035664 17.53087005 +H 2.83705371 3.70607694 16.89407802 +H 3.7731688 2.76561557 18.08064452 +H 5.55862967 2.34091947 16.47162681 +N 3.96646748 0.75914882 15.72458612 +C 3.78327525 0.27654902 17.0953344 +H 4.66227942 0.48047934 17.7223369 +H 2.90191362 0.71367856 17.57902036 +H 3.64186659 -0.81042906 17.07519729 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 65, +label = "C[Pt] + O=C=C=[Pt] <=> C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.2027e-14,'m^2/(molecule*s)'), n=1.83114, Ea=(141.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04, dn = +|- 0.0050529, dEa = +|- 0.0318231 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00622938 1.48964304 12.21307687 +Cu 2.56901091 1.48352077 12.19075745 +Cu 5.1439235 1.48937845 12.2134212 +Cu 1.25592992 3.73837977 12.21807949 +Cu 3.88205181 3.73833939 12.21903165 +Cu 6.42299287 3.71404377 12.21016651 +Cu 2.56927975 5.94783389 12.21217651 +Cu 5.11956893 5.94577944 12.25683069 +Cu 7.72644412 5.94564924 12.25704629 +Cu 0.02776276 0.04785275 14.42276266 +Cu 2.56766085 0.06360758 14.32446323 +Cu 5.10835716 0.0471248 14.42238134 +Cu 1.32087765 2.27871426 14.27029875 +Cu 3.81416308 2.27755212 14.27103606 +Cu 6.42150535 2.2895049 14.30681696 +Cu 2.56735704 4.50055564 14.2893096 +Cu 5.1656056 4.50904445 14.42638288 +Cu 7.67669185 4.50844769 14.42522179 +C 6.42125617 3.66698437 15.95150461 +H 7.30491287 3.88417567 16.56845873 +H 5.5388552 3.88175374 16.57091235 +H 6.42196708 2.10609198 16.09064325 +O 6.40545837 -0.47923423 18.00295755 +C 6.41511009 0.08882147 16.96865323 +C 6.42279024 0.75213231 15.83159884 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 66, +label = "OC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07995e-13,'m^2/(molecule*s)'), n=1.18205, Ea=(25.6258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05817, dn = +|- 0.00728437, dEa = +|- 0.0458768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00493232 1.47192036 12.20096368 +Cu 2.56882745 1.49190463 12.21185437 +Cu 5.12716582 1.48136752 12.19536906 +Cu 1.28768213 3.72843798 12.22224559 +Cu 3.8372312 3.73333567 12.23589908 +Cu 6.40523778 3.73128325 12.17183768 +Cu 2.56608504 5.93641775 12.21831249 +Cu 5.11342833 5.92568377 12.29408311 +Cu 7.70165172 5.94555012 12.20537648 +Cu 0.00444642 0.04700683 14.48343957 +Cu 2.51744092 0.03177849 14.32610281 +Cu 5.06436359 0.02583239 14.32982161 +Cu 1.29533062 2.28435771 14.29643901 +Cu 3.81656259 2.26801025 14.3325862 +Cu 6.46269518 2.27713662 14.20583971 +Cu 2.53941696 4.52330221 14.4477934 +Cu 5.14737796 4.45907229 14.73213429 +Cu 7.66409246 4.49499188 14.29823729 +O 5.43761671 2.11154795 16.78427337 +C 5.20806588 2.72088079 15.68382481 +H 5.76783218 1.09292583 16.57952983 +O 10.37863602 5.0644732 18.00422606 +C 10.26629069 5.62079985 16.96908653 +C 10.1395743 6.29921222 15.84883198 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 67, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.62378e-09,'m^2/(molecule*s)'), n=0.466246, Ea=(42.6541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03504, dn = +|- 0.00443744, dEa = +|- 0.0279469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00014645 1.48169601 12.20523929 +Cu 2.5708602 1.49228263 12.31812148 +Cu 5.13326959 1.4722403 12.31938578 +Cu 1.2724629 3.68724477 12.18609115 +Cu 3.86220595 3.68167513 12.15061257 +Cu 6.41452993 3.68001607 12.23531331 +Cu 2.55779124 5.92541225 12.15898927 +Cu 5.16085835 5.92010795 12.17900922 +Cu 7.73604833 5.90320538 12.27619876 +Cu 0.04964906 -0.05448906 14.18680834 +Cu 2.62328001 -0.05198471 14.3377942 +Cu 5.18856635 -0.03731028 14.55118073 +Cu 1.26570333 2.17574494 14.44964002 +Cu 3.79708397 2.18544222 14.66429579 +Cu 6.36382468 2.20907581 14.4168706 +Cu 2.53041164 4.39697268 14.17019894 +Cu 5.09340925 4.41367074 14.3093093 +Cu 7.67922478 4.37012165 14.39224861 +C 7.0014891 1.61708941 16.50671003 +C 7.76713129 2.69895856 16.00584244 +C 6.74188267 0.40740472 15.7991231 +H 6.53573933 1.72779773 17.49565717 +H 7.86068561 3.5401614 16.70148633 +N 3.41776265 4.58618676 16.74837621 +C 3.71876414 3.86183776 15.72847106 +H 3.3070055 4.21823274 17.69160518 +H 3.10867082 5.7368481 16.52954239 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 68, +label = "CC(C)[Pt] + OC=[Pt] <=> CC(C)=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05143e-15,'m^2/(molecule*s)'), n=2.2827, Ea=(69.8076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00722, dn = +|- 0.000926642, dEa = +|- 0.00583597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00990043 1.48239024 12.31390222 +Cu 2.58049486 1.48681721 12.19899869 +Cu 5.16868606 1.49755605 12.21491181 +Cu 1.29545491 3.71052765 12.19266573 +Cu 3.88162973 3.72282176 12.20203234 +Cu 6.44036998 3.69897893 12.24006694 +Cu 2.610572 5.95371695 12.21550934 +Cu 5.14802071 5.94477427 12.2177149 +Cu 7.71753252 5.94290086 12.19594638 +Cu 0.11734553 -0.02559894 14.48554965 +Cu 2.64244331 0.03401508 14.3080248 +Cu 5.20450597 0.01649798 14.27004263 +Cu 1.36130472 2.27168109 14.29544384 +Cu 3.9081941 2.25904454 14.29097928 +Cu 6.46457544 2.28115386 14.65884053 +Cu 2.6246754 4.46756772 14.28662662 +Cu 5.20062367 4.46062155 14.31259014 +Cu 7.78309413 4.49418155 14.28417095 +C 7.11240052 3.30053594 17.48017692 +C 5.37701075 1.51143471 17.42691223 +C 6.40530758 2.27818482 16.63941423 +H 6.41580328 4.13830391 17.64533137 +H 8.00802991 3.70941141 17.00889015 +H 7.36368105 2.91134628 18.47544094 +H 5.04847075 0.5915113 16.93518098 +H 5.71735099 1.28324621 18.4456157 +H 4.48230922 2.14578961 17.52851671 +H 7.52300146 0.85535875 16.59760114 +O 0.29653047 -1.08126338 17.34542002 +C 0.58593869 0.02292984 16.52011085 +H 1.53414454 0.4330247 16.88081027 +H -0.47199312 -1.54219995 16.97399334 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 69, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86111e-07,'m^2/(molecule*s)'), n=-0.996753, Ea=(25.8716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00153, dn = +|- 0.000196448, dEa = +|- 0.00123722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00109312 1.45185198 12.21875684 +Cu 2.5786196 1.49333636 12.22852866 +Cu 5.13171479 1.49364455 12.22828918 +Cu 1.29194768 3.70623086 12.19980801 +Cu 3.85496065 3.70716051 12.21551523 +Cu 6.41938482 3.7061379 12.19816148 +Cu 2.56982432 5.92634705 12.22310932 +Cu 5.13900602 5.92709614 12.22229867 +Cu 7.70830553 5.93582959 12.19986206 +Cu 0.00346091 -0.09956611 14.43415325 +Cu 2.61368328 0.05185969 14.319798 +Cu 5.10737173 0.05609288 14.31835655 +Cu 1.2601078 2.17009661 14.3154162 +Cu 3.85943816 2.35216631 14.51939491 +Cu 6.46269174 2.17476682 14.31387813 +Cu 2.41343939 4.45334009 14.34530936 +Cu 5.30616333 4.45378686 14.33858496 +Cu 7.71551539 4.44338157 14.26133046 +N 3.86297016 4.40291324 15.55887834 +C 3.86544338 4.46876275 17.02386385 +H 4.78467402 4.92963412 17.4015906 +H 3.01299529 5.04957733 17.39414333 +H 3.79346354 3.46478203 17.45995562 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 70, +label = "[Pt]C=CC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.76967e-08,'m^2/(molecule*s)'), n=0.681441, Ea=(112.454,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02519, dn = +|- 0.0032055, dEa = +|- 0.0201882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00172932 1.45884491 12.23572936 +Cu 2.54432995 1.45655849 12.2422333 +Cu 5.14253082 1.46333686 12.20220231 +Cu 1.27780987 3.68564866 12.19732304 +Cu 3.85659312 3.6853839 12.19526145 +Cu 6.4226725 3.68984871 12.20538124 +Cu 2.56137377 5.9151374 12.20912604 +Cu 5.15000389 5.94346417 12.2742722 +Cu 7.70650522 5.90369042 12.22448954 +Cu 0.00761656 -0.09395787 14.4069969 +Cu 2.62801837 -0.05900414 14.54057866 +Cu 5.13113991 -0.06564198 14.32600601 +Cu 1.30679598 2.17168849 14.43735573 +Cu 3.82286572 2.19482357 14.27345885 +Cu 6.35556546 2.24385118 14.31997311 +Cu 2.57987289 4.36757347 14.26362808 +Cu 5.10976409 4.41842038 14.2964826 +Cu 7.70592205 4.35140905 14.33318835 +C 6.8875421 1.94485187 16.46653596 +C 7.85999417 2.84785913 15.95338327 +C 6.6245853 0.71133261 15.82231599 +H 6.33222834 2.20445243 17.37281055 +H 8.1091144 3.65185249 16.65492568 +C 4.00096731 0.17426185 16.15303512 +H 3.82948104 -0.65959865 16.84101113 +H 3.78815014 1.11995737 16.66114515 +H 5.36407295 0.23838934 16.23611109 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 71, +label = "CC(C)=[Pt] + OC#[Pt] <=> CC(C)[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.8627e-11,'m^2/(molecule*s)'), n=-0.0973136, Ea=(38.1327,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05981, dn = +|- 0.00748383, dEa = +|- 0.047133 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {4,S} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06754811 1.52247839 12.23060575 +Cu 2.5153837 1.50578276 12.18798318 +Cu 5.09897548 1.52060082 12.20962129 +Cu 1.22637324 3.74209826 12.20269995 +Cu 3.81610122 3.73639634 12.20338855 +Cu 6.38002416 3.72716467 12.23240656 +Cu 2.52142435 5.96667264 12.19601046 +Cu 5.11103027 5.97014823 12.25319221 +Cu 7.65396214 5.96682432 12.19842914 +Cu -0.07916799 0.05555345 14.31730746 +Cu 2.45412696 0.05097763 14.53002322 +Cu 5.103857 0.04457932 14.28862056 +Cu 1.19482164 2.27913519 14.28556632 +Cu 3.75330096 2.28856771 14.28747823 +Cu 6.33149005 2.32024975 14.75116674 +Cu 2.50287013 4.49972654 14.27453994 +Cu 5.08370111 4.49998369 14.33495032 +Cu 7.62998975 4.50783123 14.32359638 +C 7.46511675 3.45615544 17.29406613 +C 5.05026711 3.9433148 17.22801602 +C 6.1801098 3.20116544 16.53285742 +H 7.68023383 4.53244979 17.39891343 +H 8.34625252 2.96757834 16.8751198 +H 7.33661677 3.08358437 18.322169 +H 5.00595441 3.62460513 18.28189868 +H 4.06112672 3.7810397 16.79450973 +H 5.23187045 5.02856308 17.2608438 +O 4.24590025 0.98170338 16.86086806 +C 3.85241042 0.81645969 15.61983765 +H 5.09237852 1.56458583 16.85095926 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 72, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88667e-09,'m^2/(molecule*s)'), n=0.00942268, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01449, dn = +|- 0.00185329, dEa = +|- 0.011672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00406125 1.49929506 12.20870294 +Cu 2.59191028 1.49523902 12.1908089 +Cu 5.16134892 1.49284677 12.20806798 +Cu 1.2985716 3.71132534 12.1903814 +Cu 3.88762253 3.72870838 12.22142782 +Cu 6.42042346 3.71033971 12.27516648 +Cu 2.59182982 5.94251613 12.18930297 +Cu 5.15450405 5.91195672 12.22515783 +Cu 7.72000726 5.93736793 12.18229685 +Cu 0.05762109 0.0155224 14.2629157 +Cu 2.63022629 0.01633061 14.25037925 +Cu 5.19060093 0.00358097 14.27138013 +Cu 1.34754538 2.24499198 14.2840936 +Cu 3.89912547 2.27275363 14.28600952 +Cu 6.50597899 2.21285661 14.36661971 +Cu 2.6018402 4.48850354 14.27783328 +Cu 5.13906333 4.49613633 14.80370348 +Cu 7.77862254 4.48425257 14.27969283 +O 3.86582402 2.94803323 17.0002662 +O 6.00069061 2.3795739 16.47651163 +C 5.03068797 3.15906951 16.27604827 +H 4.03468406 2.17269151 17.57050995 +C 5.6336731 5.08392547 16.91713157 +H 5.21918619 4.71175645 17.84788925 +H 5.23613082 6.08043856 16.72668961 +H 6.7199255 5.0536578 16.91830722 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 73, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42606e-13,'m^2/(molecule*s)'), n=1.5164, Ea=(95.6111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01549, dn = +|- 0.00198082, dEa = +|- 0.0124751 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01149697 1.46996497 12.19861509 +Cu 2.58748039 1.47190938 12.2154162 +Cu 5.1347432 1.47077738 12.25171203 +Cu 1.30356243 3.70781991 12.21827547 +Cu 3.86434461 3.69804087 12.20067995 +Cu 6.41720836 3.70633964 12.22108427 +Cu 2.56388549 5.91876034 12.25733862 +Cu 5.14967489 5.90935782 12.20585946 +Cu 7.72904863 5.93094106 12.23481455 +Cu 0.06389997 -0.02894085 14.30372305 +Cu 2.59496582 -0.05259385 14.31094242 +Cu 5.17812114 -0.04072574 14.42228342 +Cu 1.32467479 2.18027253 14.3250362 +Cu 3.84489408 2.16567218 14.38393474 +Cu 6.51166611 2.18729813 14.27838517 +Cu 2.63219471 4.39734668 14.40011046 +Cu 5.18806897 4.43013201 14.45317296 +Cu 7.75222832 4.40756601 14.29688982 +C 3.44715842 3.95924113 17.14477314 +C 3.92352869 3.57600507 15.75539875 +H 4.26317016 4.44141052 17.69970252 +H 2.59756451 4.64380547 17.15764693 +H 3.16347588 3.0635373 17.71293707 +H 4.97243811 2.63796575 16.25010203 +O 6.09077677 0.48748335 18.51794935 +O 5.76468927 2.15203143 17.05116006 +O 5.09490638 0.01653439 16.58303103 +C 5.60722569 0.88966259 17.31007303 +H 6.43469172 1.27532507 18.96988155 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 74, +label = "C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46944e-11,'m^2/(molecule*s)'), n=0.410331, Ea=(100.221,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01498, dn = +|- 0.00191568, dEa = +|- 0.0120649 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00710486 1.49977185 12.26164913 +Cu 2.58720375 1.48912957 12.19514873 +Cu 5.17391991 1.4968897 12.22466148 +Cu 1.29630374 3.69785798 12.21802892 +Cu 3.87045604 3.71719303 12.20051677 +Cu 6.44580267 3.69852504 12.23554352 +Cu 2.60427266 5.95474768 12.20501542 +Cu 5.1626885 5.94479768 12.19422483 +Cu 7.70415788 5.94987869 12.22185346 +Cu 0.02687618 -0.06833211 14.31660555 +Cu 2.62322295 0.02796902 14.37217531 +Cu 5.18847182 0.01520656 14.29123717 +Cu 1.41289375 2.28208038 14.34381112 +Cu 3.93557252 2.25536288 14.2863614 +Cu 6.48268773 2.26000771 14.58452683 +Cu 2.62397667 4.4634586 14.29269422 +Cu 5.19869102 4.44987675 14.27874397 +Cu 7.77317396 4.48905783 14.298755 +C 6.64441279 2.37462336 16.7778998 +H 7.36433796 3.04872521 17.2478235 +H 6.48594428 1.49148909 17.40376 +H 5.68576533 2.90513054 16.74891099 +O 1.99095964 -0.17400735 17.88050962 +C 1.14606208 0.82269169 15.75256833 +C 1.62073166 0.28624508 16.85822736 +H 0.03167095 1.60237716 16.03687107 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 75, +label = "C=C[Pt] + CN=[Pt] <=> C=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6874e-17,'m^2/(molecule*s)'), n=1.63491, Ea=(121.392,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02327, dn = +|- 0.00296399, dEa = +|- 0.0186671 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02510386 1.49639757 12.21790711 +Cu 2.56823723 1.49634394 12.22071805 +Cu 5.12693169 1.48848329 12.2315091 +Cu 1.27115453 3.71924004 12.19673607 +Cu 3.84740266 3.72044076 12.21614073 +Cu 6.3960304 3.73203676 12.18836592 +Cu 2.55672106 5.9538004 12.22408603 +Cu 5.09508208 5.94363085 12.28524598 +Cu 7.70159502 5.95884388 12.22465415 +Cu -0.01301481 0.0614546 14.44420146 +Cu 2.5193397 0.03741766 14.31242549 +Cu 5.05584719 -0.03454155 14.40379842 +Cu 1.27815147 2.28666271 14.29681577 +Cu 3.7906 2.27041514 14.39634032 +Cu 6.46029808 2.3640429 14.28452893 +Cu 2.52631244 4.4799073 14.2887269 +Cu 5.09038702 4.48070886 14.44078538 +Cu 7.6883467 4.50730253 14.28403578 +C 4.84397544 3.30857383 17.10309573 +C 5.07913909 2.84738585 15.85615293 +H 5.52443658 3.08906577 17.92796583 +H 3.9691655 3.89291518 17.37259172 +H 5.84694019 1.75847447 15.91577301 +N 6.33653333 0.43522087 15.81013024 +C 6.45449824 0.03376486 17.2156898 +H 7.37805628 0.4144885 17.67000354 +H 5.60063342 0.40986277 17.79655859 +H 6.45336606 -1.05502854 17.31981639 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 76, +label = "CC[Pt] + C=C=[Pt] <=> CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.34827e-12,'m^2/(molecule*s)'), n=0.640583, Ea=(119.465,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01767, dn = +|- 0.0022571, dEa = +|- 0.0142152 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02833441 1.48926488 12.28989935 +Cu 2.55309266 1.47947667 12.20939207 +Cu 5.14517839 1.49544496 12.2061717 +Cu 1.27541545 3.71232907 12.18330349 +Cu 3.86491274 3.72709222 12.21741842 +Cu 6.4111412 3.71609238 12.22335187 +Cu 2.59163573 5.95552922 12.21813141 +Cu 5.13364057 5.93231345 12.24643334 +Cu 7.68197912 5.9572792 12.21259769 +Cu 0.02419237 0.03418319 14.49095876 +Cu 2.56762411 0.04826248 14.42476332 +Cu 5.16084931 0.05175628 14.29424695 +Cu 1.27882031 2.28937285 14.31171986 +Cu 3.80401775 2.23588766 14.25866746 +Cu 6.41921389 2.28557655 14.48839701 +Cu 2.53851407 4.48794231 14.28602532 +Cu 5.10250668 4.41753769 14.40075454 +Cu 7.7480229 4.5129802 14.24588548 +C 5.13979529 2.62531423 17.27673662 +C 5.98519335 3.29948136 16.2047979 +H 4.13893471 2.36254143 16.92311476 +H 5.03605532 3.24931366 18.174264 +H 5.62260881 1.69173001 17.59275842 +H 6.91264503 3.69286207 16.64247597 +H 5.45994991 4.66496988 16.14149787 +C 5.24479196 6.50216306 17.20847189 +C 5.2183988 5.98952601 15.96068354 +H 5.16808989 7.57316498 17.38150706 +H 5.34631282 5.88700387 18.10179648 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 77, +label = "C=C=C[Pt] + CC#[Pt] <=> C=C=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49202e-11,'m^2/(molecule*s)'), n=0.587704, Ea=(122.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02102, dn = +|- 0.00267971, dEa = +|- 0.0168767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04757478 1.50645143 12.21090956 +Cu 2.54727207 1.50007343 12.21815531 +Cu 5.11174303 1.49865557 12.22890376 +Cu 1.2618776 3.7233732 12.20535924 +Cu 3.83298245 3.72630992 12.20927466 +Cu 6.38977628 3.71850736 12.23062278 +Cu 2.54863001 5.95258389 12.20743042 +Cu 5.0943602 5.94137771 12.26234753 +Cu 7.6865946 5.95366176 12.21525011 +Cu -0.03112308 0.04999024 14.40398008 +Cu 2.51429938 0.03180894 14.31247115 +Cu 5.06507745 -0.00708824 14.37974102 +Cu 1.24018044 2.27024317 14.30606688 +Cu 3.74164293 2.27260834 14.34231544 +Cu 6.4524102 2.29159547 14.4059649 +Cu 2.50592704 4.49128405 14.30874646 +Cu 5.08471422 4.48661197 14.42052275 +Cu 7.6780893 4.50322831 14.3016612 +C 4.04884958 3.30572395 18.32674919 +C 4.50752932 3.20990025 17.08811683 +C 4.93245084 3.06382561 15.87074049 +H 3.27044945 2.64014854 18.68746229 +H 4.42989919 4.05113557 19.01673583 +H 5.68736844 1.88655262 15.91824341 +C 6.53732135 0.31426063 17.21159885 +C 6.34569877 0.61145668 15.74447733 +H 5.61415428 0.49065343 17.78034199 +H 6.82343691 -0.73033212 17.36554273 +H 7.31927177 0.94541519 17.65252053 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 78, +label = "CCC=[Pt] + vacantX <=> CC[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.45019e-11,'m^2/(molecule*s)'), n=0.457403, Ea=(137.18,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0742, dn = +|- 0.0092219, dEa = +|- 0.0580793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} +11 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02392079 1.48743311 12.2084382 +Cu 2.56423134 1.48310605 12.20872067 +Cu 5.12668929 1.48373827 12.20939606 +Cu 1.27022965 3.69682748 12.20280989 +Cu 3.85413156 3.70417283 12.23039426 +Cu 6.39848184 3.70385566 12.22214922 +Cu 2.55893287 5.92820768 12.20140928 +Cu 5.12714842 5.88772073 12.22707837 +Cu 7.69326872 5.93117407 12.20324327 +Cu -0.05673001 -0.02422121 14.27184346 +Cu 2.5110839 -0.03207125 14.28403808 +Cu 5.08417873 -0.04302388 14.3072347 +Cu 1.22448965 2.19223181 14.30378168 +Cu 3.75757629 2.17970575 14.36860686 +Cu 6.39615718 2.19620704 14.381538 +Cu 2.49782755 4.42352552 14.2971002 +Cu 5.08145946 4.47621354 14.80465916 +Cu 7.65722833 4.42680475 14.30146101 +C 4.85455302 4.80141689 16.91145081 +C 6.11962848 4.83707552 17.73947282 +C 5.05410487 2.7933192 15.68978702 +H 4.03454158 4.25373497 17.3680895 +H 4.49749628 5.80653732 16.66578317 +H 5.9199728 5.35432305 18.68823052 +H 6.92485703 5.37745979 17.23597678 +H 6.48605282 3.83693196 17.98021187 +H 5.07441191 2.415978 16.71078566 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 79, +label = "OC[Pt] + C=C=[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4951e-13,'m^2/(molecule*s)'), n=1.51525, Ea=(109.831,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01328, dn = +|- 0.00169996, dEa = +|- 0.0107063 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00268122 1.47936176 12.22451363 +Cu 2.5684534 1.47319136 12.18551661 +Cu 5.15506387 1.48777875 12.20675361 +Cu 1.29211958 3.71420792 12.19716226 +Cu 3.87506375 3.72085324 12.20219803 +Cu 6.42465264 3.71181684 12.22433258 +Cu 2.58129543 5.94240397 12.21788583 +Cu 5.12712948 5.91766646 12.31941884 +Cu 7.7300502 5.94978903 12.22827629 +Cu 0.03776506 0.01506993 14.48264072 +Cu 2.60839935 0.02101472 14.32648484 +Cu 5.18083144 0.0232504 14.40333134 +Cu 1.33850625 2.25855965 14.29186876 +Cu 3.82675033 2.22965073 14.23060358 +Cu 6.49335101 2.26482609 14.32522803 +Cu 2.63077942 4.46526968 14.29759179 +Cu 5.20157462 4.42238134 14.53286749 +Cu 7.79602052 4.49483992 14.28747907 +O 6.57175045 4.04325385 17.12180507 +C 5.64393856 3.41644138 16.28911945 +H 4.74597212 3.11768363 16.85328261 +H 6.06964486 2.1299501 16.10696056 +H 6.33876288 3.90756283 18.05495062 +C 6.46067684 0.29813664 17.1863653 +C 6.2967397 0.73842695 15.92272399 +H 6.54145134 0.96686098 18.04346863 +H 6.52638412 -0.7643075 17.40754252 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 80, +label = "C=CC[Pt] + O=C=C[Pt] <=> C=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.43186e-14,'m^2/(molecule*s)'), n=1.6886, Ea=(149.038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01731, dn = +|- 0.00221106, dEa = +|- 0.0139252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.07060161 1.53440297 12.21138522 +Cu 2.49984732 1.53291158 12.19451464 +Cu 5.09402452 1.52473594 12.28001167 +Cu 1.21572509 3.75648343 12.20455332 +Cu 3.80343373 3.77076055 12.22608619 +Cu 6.34830933 3.75339802 12.23507553 +Cu 2.50136892 5.99986985 12.23885433 +Cu 5.06742554 5.96405007 12.25249996 +Cu 7.65090314 5.99567153 12.2214273 +Cu -0.13301011 0.14068866 14.33061288 +Cu 2.44890211 0.12270194 14.28967626 +Cu 5.01215307 0.07429127 14.52199094 +Cu 1.16115297 2.32913936 14.32146742 +Cu 3.7114301 2.31920789 14.26653698 +Cu 6.31667184 2.36538389 14.38925446 +Cu 2.43149532 4.53689114 14.30351172 +Cu 4.97117091 4.60766063 14.48725242 +Cu 7.59189166 4.58216493 14.28685775 +C 6.34051583 1.07067314 17.01008558 +C 6.76095606 2.25089395 16.35296458 +C 5.08113947 0.47396886 16.89359103 +H 7.03771858 0.58481813 17.69742434 +H 7.69611694 2.65602041 16.75528703 +H 5.78788152 3.38170114 16.51881604 +H 4.83486383 -0.37833932 17.51435239 +H 4.22646823 1.0841044 16.60092286 +O 5.80294488 6.37335591 17.75223788 +C 4.89847751 4.31612192 16.6641383 +C 5.30914291 5.41154728 17.28649423 +H 3.96802751 3.86872692 16.99987628 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 81, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84891e-10,'m^2/(molecule*s)'), n=0.470166, Ea=(99.2219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01434, dn = +|- 0.0018338, dEa = +|- 0.0115492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03111663 1.4696632 12.25159187 +Cu 2.55810756 1.47273336 12.20192694 +Cu 5.14309278 1.48551761 12.24347902 +Cu 1.2695805 3.70299681 12.19982902 +Cu 3.84588575 3.69988726 12.20742711 +Cu 6.41150743 3.68641665 12.23145447 +Cu 2.56453444 5.93260529 12.2168485 +Cu 5.12178168 5.92909299 12.21705896 +Cu 7.6936564 5.9294345 12.20039339 +Cu -0.05171041 -0.05478357 14.39275184 +Cu 2.51458793 -0.02734319 14.30791483 +Cu 5.08108644 -0.03598263 14.29629431 +Cu 1.23984539 2.20244893 14.27934375 +Cu 3.79095001 2.19184405 14.30648822 +Cu 6.35484888 2.24836382 14.57191276 +Cu 2.50555886 4.41477686 14.30814097 +Cu 5.07177237 4.42521288 14.30743565 +Cu 7.65865849 4.44041498 14.29781669 +O 7.38166979 3.08210472 17.29247384 +C 5.21486675 2.2403599 17.5537122 +C 6.46102584 2.26213129 16.70090002 +H 4.52194738 1.46367698 17.22478016 +H 4.70310096 3.2060694 17.49073146 +H 5.47239888 2.07893065 18.6065381 +H 6.95281121 1.09875308 16.56373596 +H 8.20140247 3.08014047 16.76427844 +O -0.81704636 -1.04706914 17.55713519 +O 1.10126738 0.13032093 17.44549456 +C -0.01505918 -0.06914216 17.03781916 +H -1.65239835 -1.0591341 17.05689788 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 82, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.96815e-15,'m^2/(molecule*s)'), n=2.55417, Ea=(197.288,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08741, dn = +|- 0.0107962, dEa = +|- 0.0679943 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00300387 1.4658523 12.27274795 +Cu 2.5766958 1.47302264 12.20514182 +Cu 5.16123841 1.48615803 12.2148268 +Cu 1.28322761 3.70013614 12.21506595 +Cu 3.86936285 3.70742363 12.20371574 +Cu 6.44058645 3.69446907 12.18253691 +Cu 2.58954245 5.93218272 12.21324915 +Cu 5.12641098 5.92762071 12.26560976 +Cu 7.71630499 5.91409809 12.19706472 +Cu 0.05225868 -0.03502549 14.67053571 +Cu 2.63732765 -0.01262587 14.30538018 +Cu 5.18885666 -0.02870627 14.27020969 +Cu 1.35858587 2.1970553 14.31705643 +Cu 3.89937944 2.18640451 14.32569647 +Cu 6.47050854 2.18041329 14.45514442 +Cu 2.62157684 4.416216 14.29200082 +Cu 5.1816798 4.39120691 14.326292 +Cu 7.78932795 4.4565479 14.404735 +C 6.39472875 3.84797107 17.06625604 +C 5.0068853 5.46661793 17.35981038 +C 6.48723569 3.7392704 15.6760663 +H 5.82902418 3.10439321 17.62768104 +H 7.21678097 4.29228687 17.62855063 +H 5.73917177 6.04225544 16.82543845 +H 4.32580834 4.79573324 16.87769926 +H 4.90570227 5.62443283 18.42777368 +O -1.41018953 0.11257408 17.29975532 +C -0.24675223 0.3271796 16.62356944 +H 0.28151214 1.1205898 17.1616744 +H -1.96311833 -0.50763931 16.78729828 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 83, +label = "CC(O)[Pt] + C=C=[Pt] <=> CC(O)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20356e-08,'m^2/(molecule*s)'), n=0.418246, Ea=(74.6567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02139, dn = +|- 0.0027273, dEa = +|- 0.0171765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01379384 1.42152654 12.26005982 +Cu 2.57825853 1.42645997 12.18938755 +Cu 5.15803106 1.41807641 12.27911644 +Cu 1.2898996 3.66500284 12.21238435 +Cu 3.85209129 3.66081201 12.22657138 +Cu 6.42637564 3.63803985 12.21491863 +Cu 2.57202037 5.88184197 12.21034932 +Cu 5.12958321 5.88244767 12.22419195 +Cu 7.71765378 5.88600402 12.22619866 +Cu 0.01021708 -0.10799926 14.38764885 +Cu 2.56538252 -0.06232852 14.31625308 +Cu 5.13126652 -0.11002927 14.39335695 +Cu 1.32795883 2.15991495 14.26536328 +Cu 3.85507192 2.15247063 14.31297813 +Cu 6.45530076 2.25816245 14.50071671 +Cu 2.5757093 4.37878586 14.39156423 +Cu 5.15056466 4.38449527 14.30301506 +Cu 7.71527602 4.38946744 14.3025314 +O 7.82205277 2.24928584 17.25091115 +C 5.5125325 2.40590023 17.558374 +C 6.62122898 2.03823246 16.6102772 +H 4.54651933 2.06912094 17.18038143 +H 5.47929175 3.49411384 17.68046062 +H 5.69153563 1.96806355 18.54977373 +H 6.52544266 0.85980957 16.24234279 +H 8.54802415 2.00010682 16.643089 +C 6.28981454 -1.18382155 17.18616265 +C 6.31599914 -0.60041462 15.97667791 +H 6.05083334 -2.2357904 17.33450317 +H 6.51279446 -0.62852943 18.09969777 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 84, +label = "CN=[Pt] + vacantX <=> C[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.06737e-11,'m^2/(molecule*s)'), n=0.586869, Ea=(208.609,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08852, dn = +|- 0.0109277, dEa = +|- 0.0688222 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00785777 1.48705214 12.22444179 +Cu 2.59648125 1.48211337 12.20482411 +Cu 5.15403005 1.4855812 12.22683817 +Cu 1.29279839 3.69342775 12.19927782 +Cu 3.86734711 3.69987906 12.21755601 +Cu 6.42885356 3.69374482 12.22594851 +Cu 2.58557107 5.93328089 12.19909593 +Cu 5.15211431 5.90876583 12.20590183 +Cu 7.71783198 5.92766674 12.19988765 +Cu 0.0629539 -0.03712147 14.27839194 +Cu 2.62509367 -0.0344143 14.29122801 +Cu 5.19545787 -0.05313243 14.29315888 +Cu 1.34686442 2.18418816 14.27669608 +Cu 3.86656508 2.14882539 14.39194423 +Cu 6.55471426 2.14623325 14.70193429 +Cu 2.60975294 4.42305225 14.2988716 +Cu 5.20845425 4.47475515 14.39101469 +Cu 7.78034053 4.42398441 14.29247511 +N 5.11074919 2.98189575 15.53577004 +C 6.6649487 2.08936972 16.87362949 +H 7.61214152 1.55467732 16.78870716 +H 6.77380455 3.07282341 17.31046625 +H 5.87862075 1.48816118 17.30983694 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 85, +label = "CCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49381e-14,'m^2/(molecule*s)'), n=0.380558, Ea=(85.2047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02374, dn = +|- 0.00302267, dEa = +|- 0.0190367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 *3 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,D} +14 *4 C u0 p0 c0 {15,D} {16,D} +15 C u0 p0 c0 {13,D} {14,D} +16 *5 X u0 p0 c0 {14,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02246709 1.49661743 12.19976851 +Cu 2.54341735 1.4992194 12.20219869 +Cu 5.11818142 1.4942182 12.19692367 +Cu 1.25755423 3.71888419 12.20541374 +Cu 3.84367768 3.737718 12.23530002 +Cu 6.38361427 3.74285957 12.21779009 +Cu 2.56355115 5.94867824 12.21002998 +Cu 5.12000309 5.93150764 12.2573691 +Cu 7.66107116 5.96269709 12.21629633 +Cu -0.10277511 0.05084702 14.33258756 +Cu 2.57641515 0.08196013 14.35816795 +Cu 5.08967827 0.04392363 14.29214161 +Cu 1.23278893 2.26762057 14.31596706 +Cu 3.82488095 2.2870886 14.28638009 +Cu 6.36407633 2.28164158 14.27171519 +Cu 2.50359337 4.47972136 14.30172658 +Cu 5.09783786 4.46644941 14.70711231 +Cu 7.67459684 4.49301069 14.2939987 +C 4.0744339 3.64778952 17.59919036 +C 4.26617932 2.96427443 18.96089493 +C 5.3921034 4.01557725 16.91392411 +H 3.49585341 2.97895161 16.94996218 +H 3.45531317 4.54544311 17.72613788 +H 4.87251171 2.05879905 18.86137488 +H 3.30064197 2.68367479 19.38999097 +H 4.77410644 3.63021056 19.66389633 +H 6.04407539 4.60928546 17.56945898 +H 5.97893412 3.11629713 16.6960564 +O 0.90528754 1.43939405 17.87155047 +C 1.21882595 0.02415917 15.83568372 +C 1.0505272 0.80221416 16.88507834 +H 1.37045129 -1.2758643 16.24821343 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 86, +label = "NC[Pt] + CC#[Pt] <=> NC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07254e-11,'m^2/(molecule*s)'), n=0.64619, Ea=(92.0911,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02646, dn = +|- 0.00336533, dEa = +|- 0.0211948 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00136508 1.46741447 12.20555226 +Cu 2.56447286 1.46811453 12.19891667 +Cu 5.13760151 1.45972442 12.21127623 +Cu 1.28026358 3.67054276 12.2079571 +Cu 3.86401029 3.70000878 12.23491693 +Cu 6.40925336 3.69825088 12.23571474 +Cu 2.58054002 5.92241974 12.22074976 +Cu 5.13773748 5.90342866 12.26226315 +Cu 7.69110804 5.92421519 12.22796853 +Cu -0.06186622 -0.00669838 14.37853275 +Cu 2.62316872 0.00975539 14.38240895 +Cu 5.13404717 -0.06620111 14.3325584 +Cu 1.2845362 2.16775992 14.37550845 +Cu 3.85312338 2.16646828 14.311522 +Cu 6.40709594 2.1648113 14.31768203 +Cu 2.5382487 4.40002388 14.29293679 +Cu 5.12858809 4.31212103 14.48845132 +Cu 7.71007975 4.39210536 14.30061737 +N 4.23678743 4.286551 17.44232209 +C 5.23093955 4.61880225 16.56900865 +H 6.20673536 4.55363277 17.06068588 +H 5.16005696 5.76474765 16.08664156 +H 4.39933177 4.15008318 18.42928684 +H 3.27295857 4.29159081 17.14028589 +C 1.1982623 1.14394899 17.15062531 +C 1.27906475 0.58127784 15.7479346 +H 0.86948744 2.18949424 17.16123317 +H 0.47239062 0.5838237 17.75784702 +H 2.16979767 1.09602513 17.65994866 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 87, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54163e-14,'m^2/(molecule*s)'), n=1.54269, Ea=(85.508,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02481, dn = +|- 0.00315684, dEa = +|- 0.0198817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03821828 1.50924428 12.22167769 +Cu 2.62510458 1.51935811 12.22053272 +Cu 5.18067676 1.5157225 12.19477229 +Cu 1.34136399 3.73890928 12.23390142 +Cu 3.88316334 3.73760533 12.28023917 +Cu 6.45303599 3.7290583 12.19763641 +Cu 2.60350705 5.94868452 12.18038667 +Cu 5.15112238 5.93562182 12.23539488 +Cu 7.72249969 5.9487349 12.18597675 +Cu 0.03976158 0.03524863 14.34128504 +Cu 2.57753101 0.04373988 14.29005964 +Cu 5.1124973 0.01730889 14.20997692 +Cu 1.36670829 2.274267 14.32748042 +Cu 3.89908029 2.2684073 14.44498811 +Cu 6.54164413 2.30834834 14.33726888 +Cu 2.59910119 4.48902884 14.69516284 +Cu 5.21388257 4.44661258 14.43744211 +Cu 7.76377145 4.48709314 14.3092329 +C 5.14341823 3.40202836 17.18081237 +C 5.27130394 2.79090783 15.79487743 +H 4.79131597 4.43799252 17.19355036 +H 4.43256367 2.81985376 17.78648545 +H 6.10881424 3.36824865 17.70252324 +N 9.81270378 6.93465852 16.66379031 +C 10.27031445 6.16100326 15.73615206 +H 9.31575323 6.57692242 17.48019845 +H 9.55468381 8.09376525 16.31129597 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 88, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82036e-15,'m^2/(molecule*s)'), n=0.427847, Ea=(66.4077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02331, dn = +|- 0.0029692, dEa = +|- 0.0187 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02327609 1.4815651 12.21485742 +Cu 2.56314386 1.44209119 12.19973224 +Cu 5.14188498 1.46495037 12.25928238 +Cu 1.27440205 3.70139719 12.18804241 +Cu 3.86953585 3.70476265 12.20761437 +Cu 6.42366995 3.6949015 12.26398118 +Cu 2.55162702 5.93547067 12.21418985 +Cu 5.14691595 5.90322327 12.26669304 +Cu 7.70113681 5.92764246 12.20333144 +Cu -0.05772782 -0.02783762 14.29997974 +Cu 2.52116946 0.01868321 14.40039756 +Cu 5.09267774 -0.05132907 14.41360286 +Cu 1.24770567 2.18427228 14.25390731 +Cu 3.79214523 2.19481214 14.27549705 +Cu 6.36044771 2.17484622 14.45815781 +Cu 2.58455364 4.40645844 14.25723542 +Cu 5.11849756 4.38667162 14.44228931 +Cu 7.78518168 4.41592467 14.29321681 +C 4.31454806 3.72795592 17.30150758 +C 6.47740018 2.65896293 16.77763657 +C 5.56640308 3.63136348 16.44343031 +H 4.10464267 2.80035393 17.84711281 +H 3.41725494 4.02764964 16.755804 +H 4.49005891 4.51702293 18.04495651 +H 7.52337555 2.73065528 16.47849788 +H 6.2702573 1.89860458 17.53046845 +O 4.74456342 -0.30752524 17.96303478 +C 3.57363046 -0.95088489 15.85214245 +C 4.21667854 -0.59077559 16.94149111 +H 2.60746248 -1.84046998 16.1315337 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 89, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34568e-05,'m^2/(molecule*s)'), n=-0.640297, Ea=(55.2237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03879, dn = +|- 0.00490259, dEa = +|- 0.0308764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02000283 1.46881006 12.16764741 +Cu 2.6021817 1.48779726 12.23540063 +Cu 5.13541715 1.48653142 12.20149771 +Cu 1.30928279 3.70869887 12.20881317 +Cu 3.8692856 3.70593034 12.22682482 +Cu 6.42323498 3.71168829 12.21169137 +Cu 2.58461848 5.92687824 12.20662873 +Cu 5.12865765 5.92864155 12.29542517 +Cu 7.72401415 5.9363748 12.2098247 +Cu 0.09777888 -0.04735557 14.56570956 +Cu 2.63506165 -0.02327706 14.33041852 +Cu 5.18698567 -0.01723573 14.31272443 +Cu 1.33633054 2.19016137 14.28653635 +Cu 3.8965689 2.24434335 14.53045731 +Cu 6.4968658 2.19959948 14.232143 +Cu 2.62443737 4.42251415 14.33511893 +Cu 5.17453757 4.41241098 14.43229831 +Cu 7.77069853 4.43127635 14.28686539 +C 3.27294765 3.67954621 17.27469002 +C 4.30829101 3.32430034 16.20872261 +H 3.64673495 3.37841732 18.26564287 +H 3.06594084 4.75528168 17.34136693 +H 2.32012122 3.16764612 17.11994007 +H 5.24627839 3.85799201 16.46636168 +N 5.96670694 1.21588741 16.80994985 +C 6.45522034 0.77256227 15.69615169 +H 6.4038892 1.08986586 17.71928846 +H 5.12334376 1.98651238 16.7014583 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 90, +label = "CCC[Pt] + N=C=[Pt] <=> CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.58614e-14,'m^2/(molecule*s)'), n=1.28532, Ea=(142.428,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04825, dn = +|- 0.00607068, dEa = +|- 0.038233 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,D} {14,S} +13 *1 C u0 p0 c0 {12,D} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01348145 1.46309482 12.23194616 +Cu 2.56247979 1.44303482 12.20336246 +Cu 5.14289032 1.46596577 12.22410388 +Cu 1.27976991 3.68253615 12.19716377 +Cu 3.86077358 3.68948843 12.21482054 +Cu 6.42104944 3.68129268 12.1945894 +Cu 2.57283013 5.91796067 12.20806688 +Cu 5.14639396 5.89004635 12.28424105 +Cu 7.69176648 5.91990973 12.23692201 +Cu -0.02408167 -0.06293167 14.3314408 +Cu 2.5444093 -0.00487921 14.47913796 +Cu 5.13485127 -0.06646616 14.31812101 +Cu 1.27220619 2.17310474 14.29189484 +Cu 3.82501645 2.14991998 14.27771965 +Cu 6.41510755 2.16228838 14.44615638 +Cu 2.56499194 4.38659645 14.30350414 +Cu 5.14426617 4.3090832 14.38004707 +Cu 7.72537636 4.38941695 14.26983726 +C 5.25452409 3.02596003 17.24025489 +C 5.97470846 3.07612926 18.59135851 +C 6.08106923 3.59112042 16.08005892 +H 4.95639108 1.99109129 17.0257204 +H 4.30644167 3.58106836 17.3028365 +H 6.89004289 2.47638279 18.56015115 +H 5.33910466 2.67665054 19.38586931 +H 6.24246301 4.10227565 18.85459977 +H 7.12268201 3.74098721 16.41034981 +H 6.0203577 5.23908435 16.41773034 +N 5.6003599 6.98101316 17.49777885 +C 5.95197827 6.42599124 16.44338602 +H 5.45876925 7.9908949 17.51283843 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 91, +label = "CC=[Pt] + C[Pt] <=> CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21675e-05,'m^2/(molecule*s)'), n=-0.363654, Ea=(123.764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04021, dn = +|- 0.00507863, dEa = +|- 0.0319851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01610528 1.48454404 12.23852008 +Cu 2.54418988 1.49914525 12.20791742 +Cu 5.13436963 1.49774005 12.21576967 +Cu 1.26584729 3.72395425 12.19142441 +Cu 3.83860868 3.71761124 12.20048852 +Cu 6.41007729 3.72284841 12.19368092 +Cu 2.56966394 5.96306068 12.24677861 +Cu 5.107169 5.9600066 12.22904144 +Cu 7.69563732 5.92773958 12.22122404 +Cu -0.05191881 0.02558629 14.63365827 +Cu 2.53251751 0.02317824 14.29648757 +Cu 5.0714529 0.02857656 14.308787 +Cu 1.32748968 2.29031973 14.32037499 +Cu 3.80727565 2.25593237 14.31370948 +Cu 6.30033559 2.29842499 14.34358424 +Cu 2.53652461 4.50346247 14.30075318 +Cu 5.07561521 4.49770713 14.29879927 +Cu 7.65782062 4.43813908 14.39556298 +C 7.73840787 3.27405798 17.10283831 +C 7.68906551 2.76380326 15.67654841 +H 7.78951285 4.36616185 17.15990035 +H 6.84842835 2.9629346 17.66443686 +H 8.61747028 2.88295419 17.62949838 +H 7.67154258 1.30347724 15.92385621 +C 0.00027825 0.06013263 16.8569197 +H 0.95058824 0.33428191 17.31775571 +H -0.08481665 -1.02737352 16.85996795 +H -0.83664819 0.4633221 17.4296087 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 92, +label = "CC(O)[Pt] + N=C=[Pt] <=> CC(O)=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3862e-05,'m^2/(molecule*s)'), n=-0.993351, Ea=(82.3868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08013, dn = +|- 0.00993045, dEa = +|- 0.0625417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {12,S} +11 *1 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01694395 1.49214562 12.29155011 +Cu 2.55602252 1.46690237 12.21917393 +Cu 5.14780381 1.47909363 12.24079388 +Cu 1.28123777 3.6649499 12.2256166 +Cu 3.84542472 3.68677371 12.19993598 +Cu 6.41983898 3.67754701 12.21614133 +Cu 2.56892731 5.92611254 12.20472692 +Cu 5.13424735 5.93014124 12.19877268 +Cu 7.70367085 5.92208789 12.19533531 +Cu -0.017879 -0.06918761 14.30958634 +Cu 2.57173036 -0.08873825 14.30994203 +Cu 5.12371766 -0.07446849 14.28691181 +Cu 1.29613925 2.13946172 14.44737701 +Cu 3.81666512 2.17998644 14.29675425 +Cu 6.31990064 2.18934735 14.5587287 +Cu 2.5436439 4.39564796 14.31105995 +Cu 5.09280827 4.4122787 14.26692611 +Cu 7.69759605 4.38921039 14.2810362 +O 6.15144834 3.44026047 17.2850609 +C 5.66724766 1.17885903 17.48695506 +C 6.2143634 2.26886138 16.60279737 +H 4.57108826 1.22415129 17.46388872 +H 5.98312773 1.31250523 18.52878034 +H 5.96430905 0.19204626 17.12903197 +H 7.74451136 1.86793433 16.58909626 +H 6.40292941 4.18033033 16.6988284 +N 1.7204726 0.65555346 17.1131045 +C 1.09809968 1.39408547 16.30220856 +H 1.30708075 0.51815545 18.04177224 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 93, +label = "C[Pt] + N=C=[Pt] <=> C=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0001e-08,'m^2/(molecule*s)'), n=0.46021, Ea=(154.95,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03218, dn = +|- 0.00408059, dEa = +|- 0.0256994 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *1 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06738296 1.5150704 12.23126369 +Cu 2.54676668 1.50358288 12.2183292 +Cu 5.10522115 1.48982362 12.23496235 +Cu 1.2420706 3.72918937 12.20414925 +Cu 3.81594927 3.73462959 12.20549325 +Cu 6.3725158 3.7347089 12.20862909 +Cu 2.52075235 5.96415212 12.22115529 +Cu 5.1002281 5.94188623 12.22906969 +Cu 7.67341929 5.96039537 12.22471167 +Cu -0.05558259 0.03448329 14.30749583 +Cu 2.50424776 0.03806098 14.31315853 +Cu 5.06788078 -0.04025277 14.45053407 +Cu 1.21864114 2.25742705 14.3032767 +Cu 3.78637412 2.27334829 14.31145095 +Cu 6.35637102 2.28470929 14.37742408 +Cu 2.50642505 4.47573465 14.29528241 +Cu 5.06925831 4.48952716 14.42214611 +Cu 7.65350756 4.47679495 14.28240177 +C 5.17238733 2.93575718 15.9683417 +H 5.74315341 3.55203742 16.67257926 +H 4.18467698 2.78558654 16.43630049 +H 5.40949267 1.40544563 16.39551384 +N 5.09491241 -0.36588057 17.56635918 +C 5.20459212 0.19077839 16.47410957 +H 4.91235075 -1.36196821 17.66418814 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 94, +label = "C=CC[Pt] + CC=[Pt] <=> C=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.18319e-06,'m^2/(molecule*s)'), n=0.378011, Ea=(122.874,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01421, dn = +|- 0.0018173, dEa = +|- 0.0114453 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01154124 1.49421533 12.30683811 +Cu 2.60619739 1.50170866 12.20703237 +Cu 5.19021199 1.51181262 12.22822446 +Cu 1.31570013 3.72823682 12.20189853 +Cu 3.90473254 3.73726555 12.21607986 +Cu 6.46467955 3.70935397 12.25195211 +Cu 2.63428643 5.96930828 12.23856087 +Cu 5.17675167 5.96338884 12.23161268 +Cu 7.74505508 5.95566318 12.20891724 +Cu 0.16923337 0.00989676 14.48621275 +Cu 2.67742736 0.04148921 14.33644968 +Cu 5.21336377 0.02831043 14.29549029 +Cu 1.39616322 2.30212563 14.28548793 +Cu 3.92060424 2.26839292 14.31027865 +Cu 6.45856434 2.28292014 14.59023643 +Cu 2.64174879 4.49357427 14.31343054 +Cu 5.21348466 4.47467951 14.31635872 +Cu 7.78885306 4.49579649 14.31854088 +C 5.50177131 1.51537162 17.49164063 +C 6.5516399 2.07383187 16.65286655 +C 5.03949871 2.07816974 18.6298634 +H 5.02596455 0.59753018 17.14418342 +H 7.10608346 2.87460524 17.15605596 +H 7.36594474 1.15985159 16.39442249 +H 4.20102302 1.65652822 19.17300516 +H 5.47123732 2.99180235 19.02689774 +C 0.66846639 -0.6754235 17.52211726 +C 0.74735688 0.35419429 16.41792452 +H 0.44699708 -0.21075848 18.49219252 +H -0.06605305 -1.45894851 17.32469456 +H 1.65117833 -1.15630166 17.62507693 +H 1.48140527 1.12695783 16.68819646 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 95, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.23007e-12,'m^2/(molecule*s)'), n=0.318835, Ea=(47.7573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05283, dn = +|- 0.00663304, dEa = +|- 0.0417747 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05552074 1.51835749 12.23616213 +Cu 2.52725755 1.50470345 12.21071408 +Cu 5.10241758 1.51545055 12.2099974 +Cu 1.23676531 3.73771498 12.20119132 +Cu 3.81091925 3.72820119 12.20300891 +Cu 6.3757978 3.72673963 12.23277323 +Cu 2.51224354 5.97176012 12.21032822 +Cu 5.10981858 5.975282 12.23503541 +Cu 7.65576176 5.97071385 12.20103712 +Cu -0.05532115 0.03615014 14.31694231 +Cu 2.47968866 0.00723892 14.50144278 +Cu 5.11042778 0.05189123 14.33047954 +Cu 1.23083882 2.26827203 14.30959807 +Cu 3.80443507 2.27362662 14.31647111 +Cu 6.41244161 2.28945922 14.66048537 +Cu 2.51460519 4.49064139 14.30290237 +Cu 5.06601744 4.49165246 14.3017295 +Cu 7.66424534 4.49007785 14.28422036 +N 6.7913956 3.49640779 17.36019664 +C 6.58722264 2.30054128 16.76372364 +H 7.57175523 3.68591225 17.97691902 +H 6.30178719 4.31633518 17.02130591 +H 7.2836339 1.56165066 17.1834556 +N 4.20464874 1.07344043 16.90235218 +C 3.81557817 0.72679249 15.71647613 +H 3.64399551 1.00926306 17.74761911 +H 5.19749259 1.66227229 16.93782597 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 96, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23309e-15,'m^2/(molecule*s)'), n=2.4432, Ea=(32.3537,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04149, dn = +|- 0.00523711, dEa = +|- 0.0329832 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.06321945 1.51559184 12.20004065 +Cu 2.62752665 1.51373123 12.19355381 +Cu 5.20804241 1.52179934 12.19927603 +Cu 1.34595173 3.7495677 12.21916006 +Cu 3.92714284 3.73295547 12.21874066 +Cu 6.47316672 3.76281525 12.26038571 +Cu 2.6315234 5.97495326 12.21861355 +Cu 5.22968354 5.95219015 12.27650538 +Cu 7.77162031 5.9641473 12.24817922 +Cu 0.12048238 0.07306284 14.3031354 +Cu 2.67682993 0.0893055 14.39439621 +Cu 5.30508158 0.06249552 14.34810212 +Cu 1.36403823 2.28696167 14.29968748 +Cu 3.9254247 2.25899783 14.28259268 +Cu 6.55436374 2.29450135 14.29996653 +Cu 2.67739097 4.5089842 14.28503008 +Cu 5.21823541 4.48490203 14.50121525 +Cu 7.82839386 4.50199768 14.38728824 +N 4.63619502 3.34166139 17.20607241 +C 4.99673653 4.34081727 16.47637312 +H 4.61433338 3.46353257 18.22032998 +H 4.32421051 2.16652632 16.59566651 +H 5.23581452 5.26676137 17.02035807 +C 4.56385189 -1.17671948 17.23636568 +C 4.35437452 -0.06496428 16.51296824 +C 4.09793554 1.04949771 15.88717903 +H 3.7761103 -1.60880067 17.84360052 +H 5.54394938 -1.63477197 17.2965845 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 97, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24815e-08,'m^2/(molecule*s)'), n=0.301731, Ea=(45.652,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05899, dn = +|- 0.00738424, dEa = +|- 0.0465058 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01295894 1.48513447 12.2835728 +Cu 2.58866393 1.49098498 12.20728759 +Cu 5.15462257 1.47468237 12.22117505 +Cu 1.31163016 3.71595024 12.221643 +Cu 3.85407163 3.71399091 12.1976895 +Cu 6.43872033 3.69961711 12.17721304 +Cu 2.57708319 5.94033229 12.22255184 +Cu 5.13957866 5.94624095 12.20614867 +Cu 7.73888992 5.94207268 12.21925245 +Cu 0.03365205 0.00245599 14.40678178 +Cu 2.63455835 0.01106252 14.2866685 +Cu 5.20497654 -0.02446395 14.43227006 +Cu 1.33676801 2.2141288 14.32096211 +Cu 3.90570134 2.22131906 14.31608785 +Cu 6.49472313 2.22325807 14.67468884 +Cu 2.61880767 4.45477803 14.38351227 +Cu 5.21740291 4.46757354 14.24019974 +Cu 7.75853529 4.42682982 14.2847628 +N 4.54844597 3.5828746 16.7923936 +C 5.08062715 3.08004612 15.72808601 +H 4.95367908 3.49748423 17.72206673 +H 3.68179099 4.36637616 16.61679679 +C 10.55769415 5.61550479 16.03796577 +H 9.64588737 5.76200749 16.63119574 +H 11.31954205 6.27654872 16.4921996 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 98, +label = "CC(C)[Pt] + O=C[Pt] <=> O=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96564e-17,'m^2/(molecule*s)'), n=1.29248, Ea=(45.258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01312, dn = +|- 0.00167995, dEa = +|- 0.0105803 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 *4 C u0 p0 c0 {12,D} {14,S} {15,S} +14 *3 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 *4 C u0 p0 c0 {13,D} {15,D} +15 *5 X u0 p0 c0 {14,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0074742 1.49041193 12.27224968 +Cu 2.57916503 1.47896539 12.19428217 +Cu 5.172041 1.48950982 12.22376674 +Cu 1.29726141 3.70654805 12.20189283 +Cu 3.86620943 3.70713315 12.19271701 +Cu 6.43740647 3.6933274 12.22136164 +Cu 2.60322663 5.94444735 12.21770685 +Cu 5.15402359 5.93727115 12.19566015 +Cu 7.72291124 5.93140334 12.19966847 +Cu 0.10570302 -0.06190858 14.35976247 +Cu 2.64705101 -0.0333378 14.29519898 +Cu 5.20163627 -0.02500727 14.28999171 +Cu 1.35818802 2.21663864 14.30938423 +Cu 3.89139325 2.19710394 14.27194377 +Cu 6.37465041 2.27847774 14.75735579 +Cu 2.62638306 4.43280989 14.30746485 +Cu 5.18635351 4.4282019 14.27302041 +Cu 7.77137025 4.42123451 14.29743971 +C 6.94598656 3.40728178 17.71712516 +C 5.5127788 1.26677731 17.76967553 +C 5.96554996 2.49682553 17.00089645 +H 6.52953719 3.68703273 18.69613072 +H 7.12106881 4.33220118 17.1620212 +H 7.91284127 2.93338799 17.90927724 +H 6.33470355 0.59395338 18.02956929 +H 5.05098605 1.58621873 18.71546338 +H 4.76111492 0.69540825 17.21929067 +H 5.09126734 3.0683343 16.67766611 +O 1.32084725 0.59196888 17.09309652 +C 0.62432428 0.74186529 16.12551886 +H -0.36511904 1.45093071 16.20782678 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 99, +label = "CC#[Pt] + OC#[Pt] <=> CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.64797e-12,'m^2/(molecule*s)'), n=0.367398, Ea=(55.3582,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03591, dn = +|- 0.00454573, dEa = +|- 0.0286289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01310675 1.49901789 12.22360946 +Cu 2.56822357 1.50799076 12.17889039 +Cu 5.14286826 1.5024878 12.21999858 +Cu 1.28365482 3.72119378 12.21617755 +Cu 3.85709112 3.69549988 12.29304956 +Cu 6.41938804 3.7100909 12.20018597 +Cu 2.55967189 5.94203847 12.21586082 +Cu 5.12205701 5.9213145 12.19363113 +Cu 7.70576547 5.92691068 12.20066452 +Cu -0.05797174 0.04610068 14.29718541 +Cu 2.47680819 0.06033703 14.20338561 +Cu 5.11668494 0.05381135 14.31704778 +Cu 1.27270279 2.28078887 14.32788716 +Cu 3.79936116 2.26415499 14.76592278 +Cu 6.41904028 2.30111431 14.4527618 +Cu 2.56047289 4.48961092 14.35434113 +Cu 5.09095979 4.4889224 14.45524175 +Cu 7.73041459 4.47055895 14.37013614 +C 6.31064021 3.42875677 17.19047363 +C 6.45706395 3.92584807 15.76857692 +H 5.68368895 4.11934164 17.77095342 +H 5.85734321 2.43598377 17.27715514 +H 7.28817785 3.39433368 17.68779185 +O 3.47746064 -0.19643158 16.70793791 +C 3.73624773 0.53621601 15.6808308 +H 3.19952019 -1.20529026 16.3608929 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 100, +label = "CO[Pt] + vacantX <=> C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51251e-13,'m^2/(molecule*s)'), n=1.64463, Ea=(175.778,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09256, dn = +|- 0.0114048, dEa = +|- 0.0718269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02736942 1.48785528 12.22570236 +Cu 2.5796328 1.4773654 12.20785403 +Cu 5.13907838 1.48237504 12.2270985 +Cu 1.28014587 3.69103572 12.19194497 +Cu 3.8534481 3.69818058 12.21791254 +Cu 6.41622178 3.69204073 12.2215154 +Cu 2.56784085 5.93010471 12.19447407 +Cu 5.13848678 5.89902718 12.20775038 +Cu 7.70398569 5.9238567 12.19670911 +Cu -0.00180623 -0.0557164 14.27515524 +Cu 2.57461945 -0.05452148 14.28802694 +Cu 5.13763923 -0.07125942 14.2880241 +Cu 1.28677306 2.16342916 14.28105036 +Cu 3.79089842 2.14806655 14.36042259 +Cu 6.51990371 2.13379372 14.66014371 +Cu 2.5440985 4.40485318 14.2935831 +Cu 5.14733868 4.47977592 14.3730013 +Cu 7.73661933 4.40544769 14.28629152 +O 5.04487526 2.96855468 15.61677593 +C 6.39292357 2.09769853 16.9321478 +H 7.3450038 1.58599211 16.79899681 +H 6.47539957 3.06712402 17.4013805 +H 5.59413781 1.46472265 17.29068959 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 101, +label = "CC[Pt] + CC#[Pt] <=> CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.05414e-19,'m^2/(molecule*s)'), n=2.68338, Ea=(129.961,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02592, dn = +|- 0.00329754, dEa = +|- 0.0207678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00251578 1.46601576 12.21048306 +Cu 2.56443187 1.46637812 12.20317686 +Cu 5.13963079 1.46886258 12.20775067 +Cu 1.28315478 3.66166115 12.2133101 +Cu 3.86474594 3.70166876 12.23169442 +Cu 6.41198214 3.7006656 12.22857301 +Cu 2.58646015 5.92867311 12.22526026 +Cu 5.13911081 5.90881302 12.28230556 +Cu 7.6915836 5.92726603 12.22653633 +Cu -0.06951788 -0.00347763 14.40451468 +Cu 2.63736868 0.01503589 14.39702502 +Cu 5.13673125 -0.06501506 14.32505017 +Cu 1.28760102 2.1409748 14.39702851 +Cu 3.86761647 2.17088052 14.30810097 +Cu 6.40579048 2.16808847 14.32179192 +Cu 2.5409059 4.39290183 14.28832805 +Cu 5.13532298 4.34590412 14.46582331 +Cu 7.72294291 4.38697963 14.29081391 +C 4.20854564 4.37509429 17.45602218 +C 5.26891243 4.57307693 16.41427847 +H 4.23398387 3.32400016 17.78156692 +H 3.19918664 4.56928232 17.08255974 +H 4.38533168 4.97640888 18.3571908 +H 6.262938 4.60035351 16.88098111 +H 5.2057953 6.13938238 16.06839809 +C 1.21404546 1.31943695 17.20442713 +C 1.26272068 0.62609726 15.85486877 +H 1.10962874 2.40485428 17.11666153 +H 0.35967152 0.96307056 17.79446895 +H 2.12434594 1.12427778 17.78543354 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 102, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.05831e-13,'m^2/(molecule*s)'), n=1.5824, Ea=(215.072,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10473, dn = +|- 0.0128327, dEa = +|- 0.0808202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00746037 1.50551913 12.21122821 +Cu 2.61850164 1.51320229 12.20438158 +Cu 5.16256462 1.49136491 12.23935275 +Cu 1.31816427 3.72964029 12.21275925 +Cu 3.84869156 3.73274323 12.25442346 +Cu 6.43341006 3.71505758 12.18507552 +Cu 2.58498823 5.94332854 12.25776233 +Cu 5.15424615 5.9329199 12.20443814 +Cu 7.73701879 5.96178336 12.20149346 +Cu 0.11011882 0.072433 14.28005365 +Cu 2.61302412 0.05458767 14.29421802 +Cu 5.16425536 0.05835492 14.44395152 +Cu 1.37248891 2.28549591 14.29552191 +Cu 3.88961013 2.26616499 14.4103582 +Cu 6.53840387 2.26482615 14.38277041 +Cu 2.53904127 4.61772853 14.63268102 +Cu 5.20226088 4.50108091 14.33705825 +Cu 7.73168503 4.50152737 14.25135515 +C 5.20792447 3.10703395 17.03905586 +C 3.63554631 4.48427792 17.34076336 +C 5.24948994 2.99007877 15.64647151 +H 4.80415593 2.28659261 17.63421563 +H 5.96692835 3.69002246 17.55876843 +H 4.22531006 5.1506628 16.74494733 +H 3.03575705 3.69463826 16.9367489 +H 3.49655453 4.73758945 18.3879752 +C 8.50055438 5.29116172 17.25862056 +C 9.63868786 5.66797631 16.3184244 +H 7.61153827 5.90291348 17.05151715 +H 8.20013225 4.24625352 17.14688156 +H 8.76599028 5.46438858 18.30828779 +H 10.1272247 6.58195786 16.67059675 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 103, +label = "OCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75835e-13,'m^2/(molecule*s)'), n=1.37088, Ea=(78.2547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02539, dn = +|- 0.0032304, dEa = +|- 0.020345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.037727 1.51747067 12.23581304 +Cu 2.63400975 1.53265688 12.21745766 +Cu 5.19547542 1.5286326 12.29887078 +Cu 1.33613637 3.75847701 12.20160757 +Cu 3.88679917 3.73641639 12.24430768 +Cu 6.45553111 3.71863858 12.21246939 +Cu 2.62598785 5.98387798 12.18527302 +Cu 5.18538445 5.97385383 12.19104454 +Cu 7.76544 5.98692824 12.19344718 +Cu 0.07884604 0.03340405 14.31981629 +Cu 2.58104714 0.06965378 14.28385198 +Cu 5.08943356 0.02550387 14.32454257 +Cu 1.30970833 2.30638827 14.27763712 +Cu 3.85105341 2.30890181 14.42592586 +Cu 6.45000069 2.31059862 14.49762771 +Cu 2.57269509 4.55352259 14.32466807 +Cu 5.18492878 4.51417802 14.26925396 +Cu 7.71323487 4.5107522 14.25606592 +O 3.96603267 2.46902335 16.65584323 +C 5.11766617 2.20774106 17.5262246 +C 6.4173508 2.34587101 16.75702969 +H 5.00765112 1.19095638 17.91918714 +H 5.05780785 2.91564717 18.36021381 +H 6.63667448 3.41202725 16.61194188 +H 7.25620115 1.96223699 17.35044894 +H 3.3401008 3.04389153 17.12509232 +O 6.33011911 -1.85201412 17.8163477 +C 6.43215785 -0.37227253 15.80336838 +C 6.37609724 -1.15744736 16.84493063 +H 6.44795821 0.96083038 16.06262498 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 104, +label = "CC[Pt] + C=[Pt] <=> CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33406e-11,'m^2/(molecule*s)'), n=0.496206, Ea=(99.0008,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01765, dn = +|- 0.00225397, dEa = +|- 0.0141954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00371001 1.42278897 12.20519767 +Cu 2.56820163 1.42358321 12.20177102 +Cu 5.14248128 1.42869666 12.22046451 +Cu 1.27900489 3.66176336 12.19235964 +Cu 3.86913489 3.65937051 12.21799778 +Cu 6.40992456 3.67181982 12.23314291 +Cu 2.56241354 5.88088073 12.19682875 +Cu 5.12241946 5.8747196 12.25932796 +Cu 7.72174525 5.89088178 12.24042861 +Cu -0.06567504 -0.03835987 14.31644988 +Cu 2.58754612 -0.06238172 14.31021685 +Cu 5.16481353 -0.06716086 14.46774856 +Cu 1.28226555 2.14928116 14.29167067 +Cu 3.85189988 2.13219821 14.30694242 +Cu 6.40569186 2.18183223 14.30512589 +Cu 2.55601493 4.32980172 14.24106146 +Cu 5.14477722 4.38285491 14.5670674 +Cu 7.70902353 4.37293056 14.31297612 +C 4.62498984 3.84999946 17.59455683 +C 4.85975405 4.87449981 16.50706517 +H 3.8975566 3.0863483 17.31117923 +H 4.307047 4.31277269 18.53684446 +H 5.57417917 3.33823121 17.80280871 +H 5.51289904 5.67737478 16.87688683 +H 3.7818697 5.59782761 16.29351473 +C 2.71027321 6.40777514 16.14910509 +H 2.00437804 5.74200226 16.66153721 +H 2.90461622 7.26533742 16.80182667 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 105, +label = "OC[Pt] + N=C=[Pt] <=> OC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73837e-12,'m^2/(molecule*s)'), n=0.89921, Ea=(105.172,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09984, dn = +|- 0.0122606, dEa = +|- 0.0772172 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,D} {9,S} +8 *1 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01052503 1.49047748 12.19846478 +Cu 2.58763992 1.50028689 12.27002554 +Cu 5.1175212 1.50529384 12.21642245 +Cu 1.28502801 3.71415972 12.21675608 +Cu 3.85445257 3.71008542 12.23538271 +Cu 6.41935078 3.73144886 12.19508299 +Cu 2.56452198 5.94560943 12.19640002 +Cu 5.13171815 5.95494289 12.2219367 +Cu 7.6723899 5.96535041 12.23109443 +Cu -0.05787969 0.04152831 14.31811073 +Cu 2.5174126 0.04752761 14.43467105 +Cu 5.12089073 0.05022178 14.28519155 +Cu 1.2958869 2.2823309 14.33262188 +Cu 3.94705409 2.3387735 14.48222315 +Cu 6.46886211 2.28683514 14.24330522 +Cu 2.55669925 4.51362304 14.30243137 +Cu 5.16306087 4.5127022 14.30838128 +Cu 7.71368525 4.51216397 14.31257008 +O 5.09231934 2.12638696 17.27084722 +C 4.05490197 2.47900052 16.48366552 +H 3.46694457 3.20334232 17.06681831 +H 2.9011152 1.32979309 16.59662975 +H 5.699466 1.53700669 16.78158418 +N 0.88596361 0.70836275 16.95270239 +C 1.92020893 0.77157871 16.22364401 +H 0.95289528 1.09611256 17.89893381 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 106, +label = "CC(C)=[Pt] + NC#[Pt] <=> CC(C)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.06023e-09,'m^2/(molecule*s)'), n=-0.894696, Ea=(49.8532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05996, dn = +|- 0.00750244, dEa = +|- 0.0472502 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {5,S} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01473631 1.48945978 12.1922963 +Cu 2.58861894 1.48311767 12.20776275 +Cu 5.14994301 1.47404738 12.23828682 +Cu 1.29119882 3.71875701 12.20106157 +Cu 3.88166652 3.71767251 12.20796065 +Cu 6.42890011 3.72157528 12.21714097 +Cu 2.57395659 5.94469877 12.23159119 +Cu 5.15393455 5.91687553 12.23147899 +Cu 7.72319728 5.94268736 12.17090596 +Cu 0.06586309 0.02734257 14.2967523 +Cu 2.61740254 0.01251262 14.3108926 +Cu 5.24104107 0.04151372 14.48830613 +Cu 1.34144797 2.2465368 14.29279852 +Cu 3.9035638 2.2542823 14.32333279 +Cu 6.49567861 2.23789676 14.27999457 +Cu 2.62907715 4.45593882 14.27951302 +Cu 5.14359311 4.39636461 14.69496834 +Cu 7.76257463 4.47261815 14.30298623 +C 5.66288987 2.8047278 17.33148731 +C 3.80015801 4.4484731 17.41782211 +C 5.01589032 3.98600756 16.64330163 +H 5.8571546 3.0528859 18.38818803 +H 6.61107432 2.49895234 16.87926769 +H 5.00616911 1.92161739 17.34768562 +H 3.02632745 3.66607185 17.47336243 +H 3.33964122 5.34881278 17.00665295 +H 4.08947219 4.6569593 18.46106116 +N 7.29441931 5.68845867 16.87182779 +C 7.79085996 5.97046856 15.70269859 +H 7.71961862 5.94821262 17.75768158 +H 6.35520008 5.11495672 16.88911218 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 107, +label = "CCC=[Pt] + NC#[Pt] <=> CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.66482e-14,'m^2/(molecule*s)'), n=1.39069, Ea=(58.3264,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04199, dn = +|- 0.00529968, dEa = +|- 0.0333773 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {6,S} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00035569 1.4293981 12.21394846 +Cu 2.56160521 1.43822219 12.18127426 +Cu 5.14320658 1.43282214 12.20664799 +Cu 1.2670106 3.62957242 12.27681175 +Cu 3.86279085 3.66230988 12.2381585 +Cu 6.42062582 3.64716671 12.22883508 +Cu 2.57353398 5.8707324 12.2055758 +Cu 5.13646703 5.85957654 12.19158251 +Cu 7.70610672 5.85586184 12.20300254 +Cu -0.00428495 -0.10490388 14.30356014 +Cu 2.57956312 -0.07216765 14.23684271 +Cu 5.1426701 -0.0858022 14.27768542 +Cu 1.2945592 2.16496382 14.57616516 +Cu 3.84452182 2.13729163 14.2848471 +Cu 6.42200961 2.1420119 14.33989078 +Cu 2.56359057 4.36754103 14.32878863 +Cu 5.14689693 4.32576912 14.44746213 +Cu 7.69436158 4.34384363 14.42325821 +C 5.9837907 2.94671588 17.1560082 +C 7.01054146 2.88394449 18.29375558 +C 6.23895136 4.07636014 16.14512008 +H 4.97460198 3.08135614 17.57393927 +H 5.93716882 1.95603366 16.67423908 +H 7.01638506 3.81526814 18.86818034 +H 8.01736894 2.73573143 17.89147587 +H 6.78878489 2.06495853 18.98457505 +H 7.17463709 4.59900266 16.43024831 +N 5.27992746 6.56890885 16.79766058 +C 5.15730216 7.25341337 15.70740815 +H 5.36990922 6.98072797 17.72442962 +H 5.53319482 5.43905018 16.65702162 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 108, +label = "NC[Pt] + N=C=[Pt] <=> NC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67041e-07,'m^2/(molecule*s)'), n=0.175342, Ea=(88.6532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05363, dn = +|- 0.00673084, dEa = +|- 0.0423907 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *1 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00904788 1.4664351 12.22541903 +Cu 2.54983562 1.48463369 12.19505203 +Cu 5.1291238 1.4812313 12.20282776 +Cu 1.27194485 3.70978362 12.20270443 +Cu 3.85845267 3.71876924 12.24199165 +Cu 6.39779995 3.71496906 12.21829677 +Cu 2.57158713 5.93564371 12.23175872 +Cu 5.10670771 5.91789405 12.27836025 +Cu 7.69168039 5.93116974 12.20635861 +Cu -0.08461755 0.04297539 14.45246881 +Cu 2.52378365 0.02093158 14.29443913 +Cu 5.07349916 -0.02246405 14.30685725 +Cu 1.23646892 2.24202183 14.31500669 +Cu 3.79253316 2.1872756 14.28949499 +Cu 6.36550406 2.21184392 14.28691687 +Cu 2.5124409 4.42686087 14.29930655 +Cu 5.11978585 4.38501267 14.519996 +Cu 7.65954984 4.44700059 14.29891093 +N 4.76110699 3.49344299 17.41299107 +C 5.22972131 4.44775369 16.561652 +H 6.0797386 4.96412334 17.0265983 +H 4.39398887 5.5846227 16.51682008 +H 4.94300309 3.5466033 18.40778713 +H 3.94496858 2.9564245 17.15209395 +N 10.77387949 6.85865521 17.51657031 +C 11.31102978 6.54459872 16.43928841 +H 10.0692512 7.59712829 17.49888528 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 109, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75503e-13,'m^2/(molecule*s)'), n=1.48255, Ea=(11.4335,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03623, dn = +|- 0.00458508, dEa = +|- 0.0288767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05140036 1.53118197 12.18824707 +Cu 2.59309391 1.50726645 12.22995658 +Cu 5.19828688 1.51227827 12.22644471 +Cu 1.33577695 3.73847401 12.21208391 +Cu 3.91400655 3.73810808 12.20928874 +Cu 6.45445304 3.74502835 12.25436971 +Cu 2.60882861 5.95295587 12.19631233 +Cu 5.20494245 5.95027998 12.20274223 +Cu 7.78949417 5.94778311 12.26947147 +Cu 0.12671427 0.07928258 14.19582335 +Cu 2.69143988 0.04225271 14.32394232 +Cu 5.26647477 0.07070411 14.55139338 +Cu 1.39850605 2.29508396 14.42633251 +Cu 3.90094859 2.24619462 14.28135773 +Cu 6.4315846 2.31799769 14.33608659 +Cu 2.64093958 4.47449056 14.27942104 +Cu 5.14023227 4.53981251 14.5068942 +Cu 7.76966718 4.48128134 14.39978769 +C 7.15806872 1.92437306 16.4618867 +C 7.93602484 2.98774198 15.95544232 +C 6.81606651 0.73513255 15.74541207 +H 6.76924539 2.019462 17.48667338 +H 8.08448579 3.80351524 16.6733314 +N 3.60963954 5.17432882 17.05777679 +C 4.34386333 4.37977544 16.35199053 +H 3.41114015 4.9339887 18.03029238 +H 3.14041058 6.2642686 16.48876226 +H 4.68527042 3.47608723 16.87670697 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 110, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53294e-10,'m^2/(molecule*s)'), n=1.58908, Ea=(111.163,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01875, dn = +|- 0.00239348, dEa = +|- 0.0150741 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04527504 1.5026451 12.18582661 +Cu 2.52785342 1.51267855 12.24459793 +Cu 5.07268268 1.51551889 12.20972215 +Cu 1.23068138 3.74321184 12.19755359 +Cu 3.8116538 3.72873478 12.24553268 +Cu 6.36048098 3.74691673 12.2005035 +Cu 2.5071435 5.9754867 12.2168541 +Cu 5.11567308 5.94439816 12.30267894 +Cu 7.64874043 5.9683304 12.20730593 +Cu -0.09259049 0.05829024 14.31151424 +Cu 2.50130702 0.04526818 14.44453292 +Cu 5.02476412 0.05219565 14.36022012 +Cu 1.16425652 2.29460653 14.2849813 +Cu 3.7380102 2.32353821 14.42999614 +Cu 6.37331644 2.26637353 14.23265305 +Cu 2.43448702 4.52924326 14.27859423 +Cu 5.03032127 4.49090475 14.51673686 +Cu 7.60325211 4.50095958 14.30692654 +C 3.83184174 4.16107375 17.34266529 +C 4.63542096 3.46302839 16.2507088 +H 4.31843623 5.10231072 17.62192494 +H 2.81663055 4.40749796 17.01956471 +H 3.76569307 3.55162839 18.25212825 +H 5.58544262 3.09077152 16.65756366 +C 3.79152254 0.83171426 16.00911061 +H 4.67489468 0.46469933 16.55187915 +H 2.92932862 0.69395811 16.6740552 +H 4.08831118 2.17034523 16.21765358 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 111, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80623e-07,'m^2/(molecule*s)'), n=0.351914, Ea=(70.0664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01825, dn = +|- 0.00233064, dEa = +|- 0.0146783 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00511234 1.4807912 12.3078984 +Cu 2.57955976 1.48948599 12.19991171 +Cu 5.16670367 1.49629186 12.21638183 +Cu 1.29581738 3.71206606 12.1900617 +Cu 3.87478482 3.7190008 12.20408808 +Cu 6.43941666 3.7010739 12.22557255 +Cu 2.60397604 5.95135998 12.22681389 +Cu 5.13945698 5.94812414 12.23422699 +Cu 7.725174 5.94065968 12.18736314 +Cu 0.07755281 -0.0112861 14.46312141 +Cu 2.65168173 0.03078494 14.28187661 +Cu 5.19054736 0.02656278 14.28203071 +Cu 1.36871163 2.2759495 14.29696301 +Cu 3.91338301 2.25248369 14.3015349 +Cu 6.4559489 2.27931384 14.58191864 +Cu 2.62205278 4.45610224 14.29881829 +Cu 5.20378552 4.46210667 14.3054493 +Cu 7.78017046 4.4886006 14.27809956 +O 7.06202454 3.39954475 17.30624657 +C 5.19271141 2.03104302 17.56631707 +C 6.4360829 2.31153517 16.76695027 +H 4.47956442 2.85918281 17.51049358 +H 5.46450087 1.90703647 18.62260265 +H 4.70138782 1.12334117 17.21349266 +H 7.17732365 1.24441275 16.60051232 +H 7.87622748 3.57843853 16.79573578 +N 0.15021486 0.07017997 16.47481634 +H -0.33086841 -0.68313047 16.96807962 +H 1.07428177 0.14575958 16.90241877 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 112, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.73512e-08,'m^2/(molecule*s)'), n=0.729043, Ea=(133.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02767, dn = +|- 0.0035159, dEa = +|- 0.0221431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05784244 1.53085093 12.2184537 +Cu 2.65619714 1.50082177 12.28386783 +Cu 5.1933762 1.51715981 12.20804602 +Cu 1.33766252 3.74595672 12.22270351 +Cu 3.91463648 3.73605017 12.20032894 +Cu 6.49274138 3.7498699 12.21420081 +Cu 2.63140768 5.9710594 12.20399226 +Cu 5.20954617 5.96013913 12.21946783 +Cu 7.761463 5.96863036 12.23417739 +Cu 0.08889364 0.06877525 14.28866211 +Cu 2.65098363 0.06403241 14.46530789 +Cu 5.25469039 0.06286589 14.30947595 +Cu 1.3963456 2.27795367 14.30711753 +Cu 3.9761013 2.28484848 14.43869688 +Cu 6.50369392 2.2644794 14.33314111 +Cu 2.67277954 4.51895066 14.28669736 +Cu 5.1679283 4.50189178 14.30017075 +Cu 7.9087512 4.4938253 14.38715622 +C 5.30640954 3.17421465 15.97298723 +H 6.0928685 2.56295522 16.45089912 +H 4.42594858 3.09557794 16.62162196 +H 6.00893246 4.3751851 16.08172887 +N 6.89455998 5.35913614 15.8111638 +H 7.28866506 5.74819581 16.67310101 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 113, +label = "C=CC[Pt] + ON=[Pt] <=> C=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0161974,'m^2/(molecule*s)'), n=-1.28241, Ea=(181.92,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02739, dn = +|- 0.00348184, dEa = +|- 0.0219285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00983733 1.46640635 12.2613729 +Cu 2.57927555 1.47436333 12.21861626 +Cu 5.14947946 1.4711334 12.21759347 +Cu 1.28826772 3.68298179 12.20942295 +Cu 3.86299921 3.6974973 12.21251143 +Cu 6.42859006 3.67856256 12.21000968 +Cu 2.5993635 5.93548271 12.22620141 +Cu 5.13502091 5.9267667 12.23722614 +Cu 7.71570306 5.9190833 12.19554301 +Cu 0.06700238 -0.05443114 14.4725755 +Cu 2.6307516 -0.04831328 14.2994211 +Cu 5.16343319 -0.07085757 14.2878046 +Cu 1.31864182 2.18113523 14.33340117 +Cu 3.85976618 2.18205553 14.34495463 +Cu 6.38505522 2.2078692 14.37802682 +Cu 2.59612476 4.39920892 14.31257135 +Cu 5.18112068 4.40905211 14.31686834 +Cu 7.75254698 4.40989283 14.28494193 +C 4.75687961 2.02405815 17.03966553 +C 5.96737267 2.4360048 16.34506538 +C 4.00894553 2.77913031 17.88352551 +H 4.41500269 1.0035984 16.85929829 +H 6.39813808 3.34832634 16.77579009 +H 6.87728145 1.41494833 16.47318647 +H 3.09904492 2.38933951 18.32488463 +H 4.27302445 3.80897584 18.10440053 +O 0.95215184 0.23284967 17.2844714 +N -0.07734495 0.41338806 16.33327975 +H 0.49504317 -0.03505227 18.10251609 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 114, +label = "CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52868e-09,'m^2/(molecule*s)'), n=0.558947, Ea=(118.982,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01679, dn = +|- 0.00214568, dEa = +|- 0.0135134 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03561076 1.49440804 12.21859124 +Cu 2.56050937 1.5031024 12.23937737 +Cu 5.106201 1.4920969 12.22461547 +Cu 1.2552039 3.72722893 12.20536105 +Cu 3.80628009 3.73660707 12.24538559 +Cu 6.37585645 3.73368843 12.20225991 +Cu 2.54007473 5.95549058 12.18893836 +Cu 5.09238371 5.94340163 12.25507146 +Cu 7.67596383 5.96236221 12.22243563 +Cu -0.04675688 0.05083495 14.40718852 +Cu 2.502497 0.03651011 14.33172934 +Cu 5.06948266 0.02947464 14.41535271 +Cu 1.21553646 2.26357321 14.30214616 +Cu 3.80227901 2.2604234 14.4171794 +Cu 6.37696047 2.26495465 14.29965503 +Cu 2.41746132 4.51578307 14.31716221 +Cu 5.08266835 4.4750602 14.41863714 +Cu 7.62444885 4.49178507 14.30470632 +C 3.58852443 3.69358437 16.95510923 +C 4.56672906 3.15337382 16.03854022 +H 3.92601779 3.8723735 17.98252144 +H 2.5854997 3.25957233 16.93683736 +H 3.22070207 4.80859192 16.42278696 +H 5.53360495 2.98382178 16.52195821 +O 9.94167277 6.67922275 17.00108724 +C 10.31762352 6.06456747 15.84173664 +H 10.27105676 6.19472263 17.78067604 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 115, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9597e-07,'m^2/(molecule*s)'), n=-0.00110264, Ea=(30.7543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00437, dn = +|- 0.000562194, dEa = +|- 0.00354069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03771011 1.47182779 12.20030383 +Cu 2.51841593 1.48591342 12.19818961 +Cu 5.09958766 1.4743888 12.19457097 +Cu 1.22211077 3.72389324 12.23436211 +Cu 3.83658363 3.7150201 12.24280309 +Cu 6.39234527 3.69409032 12.18480678 +Cu 2.54163912 5.93344159 12.21945398 +Cu 5.10563524 5.91294146 12.23203949 +Cu 7.67556115 5.92952045 12.22688806 +Cu -0.0238409 -0.09904356 14.38604433 +Cu 2.49094743 -0.01826025 14.30045098 +Cu 5.00282922 -0.08337879 14.39472112 +Cu 1.18635276 2.17686355 14.30791227 +Cu 3.70645111 2.1892689 14.30203292 +Cu 6.30292059 2.14487095 14.31221233 +Cu 2.47151386 4.38562838 14.34175901 +Cu 5.0690519 4.40983429 14.43188422 +Cu 7.61045833 4.43134845 14.38602287 +N 6.43600938 3.20274061 16.94374591 +C 6.39573422 3.55694637 15.66589262 +H 6.57948245 3.87043253 17.69105143 +H 6.3957977 2.21121226 17.18190669 +N 6.35250461 0.61291122 15.47416592 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 116, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.66791e-12,'m^2/(molecule*s)'), n=0.538627, Ea=(102.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0217, dn = +|- 0.00276586, dEa = +|- 0.0174193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01640494 1.49735186 12.22545158 +Cu 2.57658327 1.48727811 12.17954473 +Cu 5.15239029 1.48976035 12.22909514 +Cu 1.26584507 3.73595824 12.20571778 +Cu 3.85341329 3.72523699 12.18343175 +Cu 6.43523809 3.7243863 12.20386849 +Cu 2.56573951 5.95814601 12.22145915 +Cu 5.11815849 5.96877737 12.21627832 +Cu 7.73597347 5.93875145 12.321457 +Cu 0.04663127 0.0495469 14.43679782 +Cu 2.57371823 0.06760776 14.30924049 +Cu 5.11608251 0.07058777 14.50112776 +Cu 1.32742652 2.27410141 14.22592228 +Cu 3.8363771 2.29531431 14.26649714 +Cu 6.40811414 2.37363611 14.33207531 +Cu 2.5624323 4.51004345 14.27355868 +Cu 5.11717164 4.52750165 14.23411349 +Cu 7.69926062 4.50303206 14.5352962 +C 5.54484937 3.82562198 17.22511502 +C 7.96904434 3.62546924 16.77209898 +C 6.70613378 3.16104644 16.50548942 +H 5.58011069 3.5384507 18.28354187 +H 4.5732044 3.5073283 16.84226203 +H 5.59303706 4.92006819 17.18164439 +H 8.14999331 4.46878594 17.44342505 +H 8.85313633 3.04062863 16.52490268 +N 6.47952988 0.50261203 15.85530334 +H 6.47741396 -0.09094083 16.69023529 +H 6.58190928 1.79103437 16.23223186 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 117, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14909e-07,'m^2/(molecule*s)'), n=0.126461, Ea=(26.5193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06014, dn = +|- 0.00752379, dEa = +|- 0.0473846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00597384 1.48925894 12.27647891 +Cu 2.55330445 1.50248419 12.26034935 +Cu 5.1379236 1.48184056 12.21214819 +Cu 1.26761229 3.6937168 12.16272116 +Cu 3.86049391 3.70854305 12.18196599 +Cu 6.43278396 3.68693137 12.2071741 +Cu 2.5622195 5.93878842 12.20338591 +Cu 5.14195824 5.93548637 12.1976145 +Cu 7.6874673 5.95677092 12.28990347 +Cu 0.01381334 -0.143757 14.30547022 +Cu 2.49380852 0.05398737 14.42812682 +Cu 5.08953703 0.02597986 14.38635169 +Cu 1.43137164 2.31611615 15.14439982 +Cu 3.88069468 2.24955445 14.30727119 +Cu 6.44755572 2.17133606 14.45181175 +Cu 2.56995507 4.38483988 14.21575243 +Cu 5.17703041 4.38809203 14.26750101 +Cu 7.67285185 4.40402607 14.31974216 +C 7.53679579 0.397138 16.54853972 +C 8.88760751 0.6146301 16.12297076 +C 6.39771507 0.5776801 15.74305366 +H 7.41085195 -0.06995225 17.53566233 +H 9.62572229 0.21050154 16.82439314 +O 9.12255175 4.87072414 16.8120811 +C 9.02318475 4.16044923 15.73498564 +H 9.38114031 5.86897146 16.53151662 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 118, +label = "CCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10264e-07,'m^2/(molecule*s)'), n=0.455675, Ea=(92.1706,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00997, dn = +|- 0.00127835, dEa = +|- 0.008051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03742043 1.50894578 12.21284902 +Cu 2.62727113 1.51413481 12.2183215 +Cu 5.17167575 1.51778386 12.23998387 +Cu 1.33487683 3.7278514 12.19269428 +Cu 3.90808131 3.71728938 12.27020075 +Cu 6.4475813 3.72342032 12.22606274 +Cu 2.61895077 5.95471861 12.18578473 +Cu 5.17135529 5.94002283 12.2337248 +Cu 7.74121815 5.95608491 12.18655147 +Cu 0.0529624 0.0374971 14.3234373 +Cu 2.62800301 0.02012153 14.28815445 +Cu 5.2185199 0.00200329 14.25869456 +Cu 1.34295889 2.25497476 14.28950153 +Cu 3.85607301 2.17159799 14.55243723 +Cu 6.50046435 2.24717914 14.33945604 +Cu 2.63016787 4.48748456 14.30411021 +Cu 5.20426128 4.50015592 14.39869191 +Cu 7.80473463 4.49231958 14.2526514 +O 5.7448162 3.63888137 16.28660329 +C 6.48190628 4.17178023 17.41643296 +C 5.65546844 4.17434161 18.69578284 +H 7.38964508 3.57057492 17.55210643 +H 6.7855318 5.19012519 17.16188852 +H 4.7336028 4.74812814 18.56413688 +H 5.39968744 3.16121277 19.01357382 +H 6.23535757 4.64277188 19.49566135 +O 4.28865502 0.80676668 17.22463924 +C 2.62525634 2.41091052 17.46816683 +C 3.80588286 1.95573628 16.65403954 +H 1.79370863 1.69933413 17.40709791 +H 2.27468882 3.38775757 17.13464111 +H 2.91328782 2.47146141 18.52584935 +H 4.85702468 2.90152771 16.48276191 +H 5.07911369 0.51242528 16.72872409 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 119, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68813e-08,'m^2/(molecule*s)'), n=0.684061, Ea=(107.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01426, dn = +|- 0.00182474, dEa = +|- 0.0114921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00391981 1.4905597 12.20984891 +Cu 2.54510512 1.49295081 12.23880879 +Cu 5.14080755 1.48645535 12.21511507 +Cu 1.29578653 3.71460227 12.23058447 +Cu 3.86171196 3.71174293 12.21512777 +Cu 6.41235001 3.71843075 12.23402125 +Cu 2.56925473 5.93191699 12.21983353 +Cu 5.15827615 5.93707791 12.18726522 +Cu 7.74749831 5.92337935 12.26049789 +Cu 0.11546249 0.05816524 14.26171059 +Cu 2.64186106 -9.03e-06 14.30710176 +Cu 5.14850677 0.05070458 14.48305822 +Cu 1.32116785 2.2415395 14.44441496 +Cu 3.81959794 2.22347289 14.30911278 +Cu 6.36455636 2.27427151 14.31483034 +Cu 2.54002183 4.40353504 14.33264764 +Cu 5.14085101 4.49805683 14.37758553 +Cu 7.70400911 4.42569256 14.38383583 +C 6.94042723 1.91303314 16.47067007 +C 7.87230801 2.85718181 15.98520088 +C 6.5331863 0.74712564 15.75689569 +H 6.47404871 2.09176926 17.44793156 +H 8.06232289 3.68475241 16.67871055 +N 3.75568669 5.04333184 15.71961886 +H 4.09249642 4.61492282 16.58736276 +H 3.06663664 6.2048299 16.05280565 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 120, +label = "[Pt]C=CC#[Pt] + C=CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.96996e-12,'m^2/(molecule*s)'), n=0.674, Ea=(88.5254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02551, dn = +|- 0.00324513, dEa = +|- 0.0204377 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0127234 1.4938375 12.22729296 +Cu 2.5109843 1.50887276 12.26401761 +Cu 5.09497276 1.49965898 12.15896995 +Cu 1.24242644 3.71917072 12.23205475 +Cu 3.82737875 3.70254936 12.24716531 +Cu 6.38309138 3.74286061 12.21378063 +Cu 2.55485979 5.93410591 12.2081804 +Cu 5.10110739 5.9768775 12.29454707 +Cu 7.65016081 5.93889653 12.1898478 +Cu -0.07419971 0.05666197 14.5256492 +Cu 2.50626173 0.00118482 14.46996053 +Cu 5.08111823 -0.02832318 14.19509414 +Cu 1.25576832 2.27380649 14.49408815 +Cu 3.79889724 2.25627018 14.4215646 +Cu 6.30749607 2.26910034 14.22661662 +Cu 2.52199145 4.45811462 14.33108576 +Cu 5.04467525 4.50361563 14.33741335 +Cu 7.63471907 4.46510763 14.42909431 +C 7.82025359 2.35560676 16.62631077 +C 8.29635965 3.56783936 16.08484928 +C 7.07934689 1.40749386 15.88025282 +H 8.02590782 2.128551 17.68006479 +H 8.88256635 4.17701819 16.77664018 +C 4.60812858 0.595959 16.81693728 +C 4.34112012 0.20895098 18.08590302 +C 3.91913375 0.70070294 15.63583843 +H 5.84122736 0.89037803 16.58222024 +H 3.33935224 -0.09583359 18.37140301 +H 5.11154312 0.19068026 18.84693677 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 121, +label = "CC[Pt] + CC(O)=[Pt] <=> CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.57311e-18,'m^2/(molecule*s)'), n=2.19096, Ea=(90.6875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02209, dn = +|- 0.00281477, dEa = +|- 0.0177273 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0070223 1.48197844 12.24360657 +Cu 2.57221943 1.48865465 12.20166294 +Cu 5.16246132 1.49652505 12.20253132 +Cu 1.2927869 3.712724 12.1983524 +Cu 3.87538301 3.72544185 12.2035293 +Cu 6.4199954 3.72412032 12.23241327 +Cu 2.5998303 5.95653197 12.21211026 +Cu 5.12803177 5.92923978 12.31144663 +Cu 7.7122954 5.93888493 12.20071923 +Cu 0.02712212 0.13278787 14.55595344 +Cu 2.64591218 0.04419527 14.29690544 +Cu 5.18743074 0.04082317 14.29743883 +Cu 1.34948128 2.28446929 14.30510217 +Cu 3.90058618 2.25013667 14.27091711 +Cu 6.45159757 2.28366363 14.34444224 +Cu 2.60663653 4.50949142 14.26890488 +Cu 5.18106582 4.45372799 14.46454473 +Cu 7.77619241 4.49338623 14.29906286 +C 4.2422655 3.50578996 17.33085533 +C 5.20535251 4.19701262 16.39819645 +H 4.49951545 2.44324754 17.4388733 +H 3.20876315 3.53748242 16.97509437 +H 4.28911057 3.93321985 18.34177126 +H 6.1702552 4.36805904 16.8954388 +H 4.67198165 5.87761648 16.5259039 +O 1.42195732 1.13336264 17.05420701 +C -0.78589498 0.29457476 17.59452709 +C 0.38709579 0.2635909 16.64416168 +H -1.54229194 -0.4420285 17.31803681 +H -0.46058146 0.08503696 18.62743452 +H -1.25840479 1.28054296 17.58694998 +H 1.20594029 1.52104911 17.91891454 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 122, +label = "NN[Pt] + 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08824e-10,'m^2/(molecule*s)'), n=0.484687, Ea=(47.6043,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00691, dn = +|- 0.000886615, dEa = +|- 0.00558388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *2 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} {12,vdW} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,vdW} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01501748 1.46681458 12.30268173 +Cu 2.56788051 1.46317368 12.19235409 +Cu 5.16110643 1.479252 12.2351555 +Cu 1.28523566 3.69339658 12.19614871 +Cu 3.85821345 3.69732423 12.20379449 +Cu 6.42985067 3.67537367 12.21723846 +Cu 2.59397176 5.93452819 12.24024892 +Cu 5.12980191 5.93062573 12.22119668 +Cu 7.7114817 5.91818643 12.18601145 +Cu 0.04061641 -0.06764208 14.46579415 +Cu 2.60867382 -0.05042272 14.28434287 +Cu 5.14038767 -0.05432219 14.28543874 +Cu 1.33653725 2.19481214 14.2965663 +Cu 3.84675094 2.1692224 14.28690314 +Cu 6.41094906 2.23517308 14.50592844 +Cu 2.58179461 4.38758766 14.30779885 +Cu 5.15350705 4.40231131 14.27269654 +Cu 7.75166415 4.42205294 14.28342158 +N 5.26610748 2.0054679 17.28986666 +N 6.5012432 2.28243823 16.54683274 +H 5.47050432 2.08459603 18.28728739 +H 4.57951934 2.7332474 17.08751139 +H 6.93968487 3.13581097 16.90581029 +O -0.64158701 -0.98424996 17.26981605 +N 0.07727142 0.05870154 16.51126597 +H 1.00602401 0.01058461 16.93037523 +H -0.46103709 1.17050114 16.67498033 +H -1.57023945 -0.71292226 17.16958217 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 123, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.61854e-05,'m^2/(molecule*s)'), n=-0.419534, Ea=(57.3613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02443, dn = +|- 0.0031101, dEa = +|- 0.0195873 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00957338 1.46964626 12.21972463 +Cu 2.57024165 1.47311637 12.21911708 +Cu 5.146632 1.47227337 12.1981395 +Cu 1.2877968 3.66418692 12.21311705 +Cu 3.87211329 3.71316786 12.22567278 +Cu 6.42149969 3.70874987 12.23529761 +Cu 2.58648696 5.92202653 12.20729177 +Cu 5.14497476 5.91777697 12.22301338 +Cu 7.70722097 5.91935857 12.20513442 +Cu -0.04589283 -0.05543355 14.3229402 +Cu 2.67720276 -0.05083119 14.30268517 +Cu 5.17380037 -0.04794501 14.28679954 +Cu 1.32463623 2.17324133 14.44584583 +Cu 3.91140848 2.19453187 14.2860696 +Cu 6.45018832 2.19071897 14.30342644 +Cu 2.57274018 4.38123019 14.29396008 +Cu 5.18409091 4.37812205 14.49301838 +Cu 7.76037913 4.38944055 14.30624788 +N 4.52945462 4.0041209 17.44449068 +C 5.42369129 4.63544368 16.66992902 +H 6.43642648 4.49912989 17.058521 +H 5.2138467 5.89347675 16.21387145 +H 4.79271323 3.39076057 18.20434653 +H 3.54960242 3.99610903 17.1909773 +O 1.32367254 0.34368761 15.69317861 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 124, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.13064e-05,'m^2/(molecule*s)'), n=-0.502342, Ea=(47.8551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02609, dn = +|- 0.00331876, dEa = +|- 0.0209014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01709219 1.51013114 12.19897897 +Cu 2.55683324 1.49716175 12.23612078 +Cu 5.16374426 1.49301713 12.24162806 +Cu 1.30309343 3.72481267 12.21975866 +Cu 3.87467207 3.71285656 12.21130572 +Cu 6.42202977 3.72223928 12.24157241 +Cu 2.56996266 5.93441133 12.20312497 +Cu 5.15363345 5.93226176 12.20824024 +Cu 7.75200955 5.93570591 12.26010353 +Cu 0.05346317 0.05302287 14.22256503 +Cu 2.6284338 1.448e-05 14.31479294 +Cu 5.20384379 0.04193093 14.54657886 +Cu 1.32976401 2.25329524 14.42172189 +Cu 3.83990199 2.18279867 14.3124356 +Cu 6.37179237 2.31357 14.35520328 +Cu 2.57846846 4.43967329 14.28288406 +Cu 5.15103883 4.51466271 14.43499055 +Cu 7.72865891 4.46661305 14.39050517 +C 7.02348049 1.89226818 16.46512097 +C 7.8708373 2.90235495 15.94553842 +C 6.66362333 0.7027113 15.77086691 +H 6.57509057 2.05922818 17.45369884 +H 8.0219683 3.7402876 16.63761186 +N 3.35524841 5.07958359 16.90723195 +N 3.71598811 4.42312904 15.87456021 +H 4.01566297 5.06887278 17.69873586 +H 2.84602049 6.13912714 16.62470133 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 125, +label = "CC(O)[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29519e-06,'m^2/(molecule*s)'), n=-0.838368, Ea=(61.3235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02415, dn = +|- 0.00307392, dEa = +|- 0.0193595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0230437 1.4969129 12.22665178 +Cu 2.53360489 1.50518694 12.21204395 +Cu 5.10554909 1.50256335 12.19453219 +Cu 1.25356188 3.73567755 12.20557538 +Cu 3.8108612 3.74016948 12.20770247 +Cu 6.3845819 3.74422331 12.18069331 +Cu 2.55153352 5.96733402 12.25724313 +Cu 5.09025305 5.97478574 12.23221847 +Cu 7.67048618 5.95792261 12.20110476 +Cu -0.06541851 0.07229471 14.48002475 +Cu 2.51504767 0.04343504 14.3224347 +Cu 5.05150815 0.04829113 14.30097298 +Cu 1.25294964 2.294351 14.31209003 +Cu 3.79855707 2.2710091 14.30122833 +Cu 6.34858573 2.29869708 14.22892581 +Cu 2.50560966 4.48813338 14.33912311 +Cu 5.07676817 4.49663537 14.28575803 +Cu 7.65080452 4.49480132 14.29749501 +O 7.40705907 3.05704282 17.95364621 +C 5.50351989 1.65828126 18.42119834 +C 6.50425697 2.15172704 17.41781343 +H 4.8314611 0.93674381 17.95104663 +H 4.90316408 2.49957333 18.77996791 +H 5.98912674 1.19561702 19.28226736 +H 6.03870523 2.51396655 16.48181148 +H 7.88209299 3.4886407 17.22075301 +C 0.52803282 -0.56596952 17.46831172 +C 0.11082049 0.09209762 16.39517865 +H 1.13031923 -1.45587033 17.30513909 +H 0.3172702 -0.31037385 18.50293519 +H -0.60930072 1.2172251 16.93791798 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 126, +label = "[Pt]C=CC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.86067e-08,'m^2/(molecule*s)'), n=0.536837, Ea=(66.5363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01377, dn = +|- 0.00176154, dEa = +|- 0.0110941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00260534 1.4763526 12.19036917 +Cu 2.55430029 1.47581022 12.2077093 +Cu 5.12372895 1.46600925 12.18483023 +Cu 1.27329831 3.70352939 12.22009999 +Cu 3.83679415 3.71445088 12.21082434 +Cu 6.42425069 3.7249337 12.20937529 +Cu 2.54904598 5.93366731 12.31063234 +Cu 5.11866353 5.93922491 12.21307949 +Cu 7.71646314 5.91268274 12.25927923 +Cu -0.04412551 -0.01212568 14.43356668 +Cu 2.52070947 -0.05839548 14.29839823 +Cu 4.99657925 0.03297849 14.49359231 +Cu 1.3124113 2.15982692 14.33560901 +Cu 3.82086552 2.23948655 14.27558835 +Cu 6.35564285 2.25236653 14.20008482 +Cu 2.50051712 4.41524372 14.40009743 +Cu 5.07373456 4.46087834 14.30290294 +Cu 7.68510454 4.42265534 14.48564013 +C 8.22696094 2.31197425 16.4911399 +C 8.78078125 3.529607 16.00415522 +C 7.35659091 1.49663578 15.72786481 +H 8.55325633 1.94537567 17.47330359 +H 9.56459868 3.92119658 16.665569 +N 4.46432966 -0.1955444 17.50736253 +C 4.94378646 0.65395349 16.55910009 +H 4.68100139 1.68669155 16.81244792 +H 6.18728308 0.74978253 16.31942045 +H 3.90087648 0.12825985 18.27982528 +H 4.44296119 -1.19114704 17.33202051 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 127, +label = "[Pt]C=CC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.68602e-12,'m^2/(molecule*s)'), n=0.704016, Ea=(96.3645,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02817, dn = +|- 0.00357882, dEa = +|- 0.0225393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00431217 1.49193262 12.21323385 +Cu 2.57263151 1.51610786 12.25341447 +Cu 5.1277662 1.49372185 12.20687808 +Cu 1.29507453 3.7227315 12.2031813 +Cu 3.87117768 3.69555605 12.24172478 +Cu 6.44052478 3.74509715 12.16943403 +Cu 2.58224148 5.94593691 12.20691476 +Cu 5.13913621 5.97304889 12.21298872 +Cu 7.7568413 5.95080907 12.28902873 +Cu -0.00272719 0.07917037 14.44277053 +Cu 2.60089022 0.03778382 14.30384037 +Cu 5.23721452 0.0521505 14.40770163 +Cu 1.2901666 2.29511958 14.34112 +Cu 3.7919715 2.26350246 14.63421985 +Cu 6.33359597 2.3864053 14.20969122 +Cu 2.61658269 4.49696245 14.28291811 +Cu 5.13480537 4.57982704 14.27809668 +Cu 7.74323884 4.49248365 14.44309231 +C 7.09726195 2.07579348 16.55552892 +C 8.05573298 2.93921005 15.99140692 +C 6.33429703 1.11703824 15.83071986 +H 6.87137592 2.1852321 17.62259552 +H 8.56886002 3.55551932 16.73774725 +C 4.28477697 3.15634606 17.46354807 +C 3.2506672 0.87867946 17.46892051 +C 3.98777432 1.91608115 16.64860538 +H 3.3493418 3.72286718 17.57332288 +H 5.0030506 3.82923176 16.99165794 +H 4.62842662 2.92060512 18.48166065 +H 3.18938275 -0.09395415 16.97263815 +H 3.70925859 0.74337997 18.45888807 +H 2.22171956 1.22020274 17.6389689 +H 5.11343949 1.26079647 16.3698018 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 128, +label = "C=CC[Pt] + NN[Pt] <=> C=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.81548e-06,'m^2/(molecule*s)'), n=0.600584, Ea=(136.661,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02265, dn = +|- 0.00288588, dEa = +|- 0.0181752 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02025305 1.40324549 12.20477649 +Cu 2.56866701 1.40147565 12.1773377 +Cu 5.15305491 1.40330789 12.2382404 +Cu 1.278176 3.6332756 12.21151709 +Cu 3.87025518 3.63915751 12.22092016 +Cu 6.39449477 3.63290809 12.25151222 +Cu 2.55265502 5.85693358 12.22614278 +Cu 5.14008328 5.84162342 12.20727466 +Cu 7.73043438 5.86077113 12.26420953 +Cu 0.02019924 -0.16270906 14.27031715 +Cu 2.54266691 -0.15970947 14.30026344 +Cu 5.12010164 -0.16827133 14.53289592 +Cu 1.28900194 2.06698103 14.27408655 +Cu 3.80443467 2.05690549 14.24618782 +Cu 6.43750934 2.08501005 14.38247529 +Cu 2.56713561 4.29757673 14.30970237 +Cu 5.08741261 4.29005766 14.7331539 +Cu 7.69421155 4.29458824 14.32005338 +C 5.64193845 3.6771799 16.87117277 +C 6.48091979 2.63745315 16.38402299 +C 4.23768566 3.7159699 16.75629997 +H 6.08976152 4.51721103 17.40713545 +H 7.50901873 2.72460534 16.74872191 +H 5.93946161 1.38062712 16.53476692 +H 3.70156232 4.49830726 17.27838429 +H 3.68021018 2.79091165 16.62902689 +N 4.5835156 -0.23313244 17.59711045 +N 5.52885707 0.12046531 16.56275123 +H 4.57209514 -1.24890352 17.70974835 +H 3.66017345 0.01873806 17.25430818 +H 6.39388332 -0.35337491 16.82800312 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 129, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.71577e-15,'m^2/(molecule*s)'), n=0.400112, Ea=(99.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02296, dn = +|- 0.00292517, dEa = +|- 0.0184226 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05117212 1.51099795 12.20557919 +Cu 2.61466613 1.51124033 12.28269946 +Cu 5.15520632 1.50118897 12.21207274 +Cu 1.31606284 3.71147131 12.23118017 +Cu 3.88213634 3.72448828 12.21054784 +Cu 6.45664818 3.73262679 12.19841898 +Cu 2.61555816 5.96148264 12.19604859 +Cu 5.18548991 5.96523824 12.2205394 +Cu 7.71849149 5.96534231 12.23402383 +Cu 0.04511984 0.03904432 14.31147817 +Cu 2.62857482 -0.01233507 14.44804938 +Cu 5.20426984 0.03023607 14.29228669 +Cu 1.28095285 2.29932643 14.41109708 +Cu 3.98996462 2.32327664 14.39468269 +Cu 6.48266246 2.26762838 14.2689209 +Cu 2.62104028 4.50583702 14.28922835 +Cu 5.19973022 4.48956719 14.30321338 +Cu 7.7609138 4.49507487 14.31044742 +O 4.7972738 2.16214892 17.33060259 +C 3.82773392 2.57830662 16.45924736 +H 3.40017283 3.49134973 16.89096142 +H 2.87684771 1.75859191 16.20313002 +H 5.19885207 1.34695361 16.98270072 +N 1.7543209 1.06070064 15.87725835 +C 1.06903139 0.68994305 17.13035963 +H 1.08782928 -0.39079734 17.30855801 +H 1.57117624 1.1711251 17.97882117 +H 0.02530992 1.0235926 17.14884443 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 130, +label = "CCC(=O)[Pt] + vacantX <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.6805e-10,'m^2/(molecule*s)'), n=0.420635, Ea=(104.029,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06864, dn = +|- 0.00855333, dEa = +|- 0.0538686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03536676 1.50997297 12.20396911 +Cu 2.61338397 1.50846054 12.18879585 +Cu 5.18022793 1.50900519 12.20915574 +Cu 1.31170488 3.73034854 12.21009494 +Cu 3.91341022 3.74162813 12.23381387 +Cu 6.44726895 3.73264986 12.2245855 +Cu 2.60059819 5.95396235 12.19748977 +Cu 5.17629117 5.93605906 12.23621565 +Cu 7.73590809 5.94618267 12.21217138 +Cu 0.05774837 0.03536902 14.28023005 +Cu 2.64016351 0.05610653 14.293473 +Cu 5.19919471 0.03323226 14.30526 +Cu 1.35807282 2.25061349 14.29037622 +Cu 3.91134858 2.25309092 14.30251042 +Cu 6.48044084 2.24915133 14.32588828 +Cu 2.6293581 4.48071238 14.29019869 +Cu 5.20312707 4.48042913 14.68942421 +Cu 7.76243962 4.49085419 14.3412074 +O 7.06206451 3.47662982 16.99096086 +C 4.84877257 4.9577494 17.01692271 +C 4.19557878 3.91579948 17.89494219 +C 6.42059602 3.91522943 16.08876051 +H 4.11933525 5.63324446 16.5651625 +H 5.61913404 5.55455234 17.50242909 +H 4.92298621 3.21264035 18.3043214 +H 3.70165868 4.40429987 18.74370033 +H 3.42981328 3.3524922 17.35522001 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 131, +label = "CCC[Pt] + O=C=C=[Pt] <=> CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.44399e-20,'m^2/(molecule*s)'), n=2.77736, Ea=(133.416,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02872, dn = +|- 0.00364866, dEa = +|- 0.0229792 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00708541 1.49334143 12.21896314 +Cu 2.57135198 1.48574746 12.18943234 +Cu 5.14646818 1.49200639 12.21108615 +Cu 1.25688096 3.73973016 12.21958455 +Cu 3.88272722 3.73731903 12.21581336 +Cu 6.42565923 3.71547767 12.2079015 +Cu 2.57180803 5.94966686 12.21813594 +Cu 5.11660109 5.94765083 12.26669642 +Cu 7.72967987 5.95348734 12.24865178 +Cu 0.03778767 0.04404453 14.43336818 +Cu 2.57818916 0.06581377 14.32235755 +Cu 5.12731931 0.06016611 14.41878321 +Cu 1.32899809 2.27627595 14.26886682 +Cu 3.82188233 2.28025924 14.27660586 +Cu 6.41414691 2.29753162 14.31504923 +Cu 2.59655269 4.49676317 14.29063465 +Cu 5.20188339 4.49171266 14.43353776 +Cu 7.71188035 4.52681184 14.38436705 +C 5.56702916 3.99099008 17.24744486 +C 6.29589283 3.68743204 18.5670746 +C 6.43994063 3.71516391 16.0073944 +H 4.63679944 3.41191865 17.18905165 +H 5.25807311 5.04299149 17.26637709 +H 6.55311618 2.62852729 18.65237619 +H 5.66206179 3.95048725 19.41759454 +H 7.21944344 4.26952977 18.63988901 +H 7.4878024 3.94009651 16.30453153 +H 6.49411114 2.14025798 16.08027683 +O 6.19110206 -0.40310885 18.01618466 +C 6.30197866 0.14799521 16.97514126 +C 6.43952722 0.7901651 15.83668739 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 132, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.42583e-16,'m^2/(molecule*s)'), n=2.63509, Ea=(89.3461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0166, dn = +|- 0.00212063, dEa = +|- 0.0133556 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00022967 1.41359735 12.20319256 +Cu 2.57882731 1.42722139 12.2208251 +Cu 5.13922712 1.42237552 12.21001417 +Cu 1.28907172 3.65482829 12.20627294 +Cu 3.85813807 3.65211337 12.23583107 +Cu 6.41539278 3.67281528 12.17711499 +Cu 2.57448379 5.87075257 12.21257572 +Cu 5.10457042 5.85139872 12.30870617 +Cu 7.71081789 5.88990365 12.21857739 +Cu -0.02533628 -0.0596927 14.48725522 +Cu 2.5598353 -0.0696893 14.32236227 +Cu 5.13978676 -0.11387822 14.33817424 +Cu 1.29891219 2.1497438 14.29083312 +Cu 3.82354127 2.11611545 14.36926536 +Cu 6.49353526 2.20062228 14.23792031 +Cu 2.56542639 4.35719984 14.33299451 +Cu 5.17012602 4.4140874 14.53229306 +Cu 7.72305796 4.38868043 14.27854138 +N 5.17901007 2.75697612 15.60549154 +C 5.46878079 2.25600355 16.85680139 +H 6.30627747 2.72919298 17.38709135 +H 4.60975842 2.06669528 17.51432202 +H 5.90507675 1.07080296 16.6415349 +C 10.09416102 4.61977111 17.91325944 +C 10.14706517 5.52233278 16.94114829 +C 10.17098661 6.44424085 16.02578728 +H 10.95481864 4.41131361 18.53960373 +H 9.19351179 4.03809145 18.08585647 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 133, +label = "CN[Pt] + C[Pt] <=> CN=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.23061e-09,'m^2/(molecule*s)'), n=1.50646, Ea=(121.651,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00861, dn = +|- 0.00110478, dEa = +|- 0.00695786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01321436 1.46772822 12.21560796 +Cu 2.5865155 1.46498893 12.21894285 +Cu 5.14397216 1.4811147 12.2767271 +Cu 1.28315853 3.67526359 12.19766142 +Cu 3.85873557 3.67958974 12.21170274 +Cu 6.41789584 3.66857547 12.24095091 +Cu 2.56856733 5.91240843 12.19741375 +Cu 5.14481014 5.88219207 12.2067201 +Cu 7.7076094 5.91307068 12.19761426 +Cu 0.01258963 -0.08462236 14.26061191 +Cu 2.5847231 -0.06074608 14.29476526 +Cu 5.13798086 -0.07527085 14.30441844 +Cu 1.30214578 2.15938085 14.27958446 +Cu 3.7992877 2.16502708 14.42159498 +Cu 6.53500945 2.09500175 14.53069286 +Cu 2.55164517 4.39785974 14.28594384 +Cu 5.16267187 4.43864555 14.37388413 +Cu 7.73020893 4.39251156 14.29954366 +N 4.61486293 3.25838788 15.82026922 +C 4.07101236 3.70393595 17.11540695 +H 3.13782853 4.2666125 17.0085403 +H 3.85965013 2.84012929 17.75896233 +H 4.78794287 4.35086939 17.63634206 +H 5.70221643 2.54336312 16.1680499 +C 6.70183335 1.8617076 16.87084303 +H 7.61837847 1.31249447 16.64967433 +H 6.03824706 1.18315672 17.41325576 +H 6.98563892 2.7076619 17.50341916 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 134, +label = "CC=C[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.00578e-11,'m^2/(molecule*s)'), n=0.445984, Ea=(82.7511,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01296, dn = +|- 0.0016585, dEa = +|- 0.0104452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00206873 1.48882574 12.19224694 +Cu 2.56568896 1.48271098 12.22845813 +Cu 5.12778379 1.49964259 12.20631646 +Cu 1.28226762 3.71923685 12.18109654 +Cu 3.86746077 3.73009366 12.23819148 +Cu 6.40252712 3.724288 12.20911477 +Cu 2.56570646 5.94181481 12.1940002 +Cu 5.15344357 5.9311628 12.3240375 +Cu 7.68478121 5.95617889 12.20721651 +Cu -0.07615179 0.05697481 14.29422705 +Cu 2.56395441 0.1365419 14.51915104 +Cu 5.10433209 0.05244925 14.28967054 +Cu 1.22657485 2.28856874 14.26932233 +Cu 3.83304393 2.28849902 14.31381385 +Cu 6.39592581 2.26998271 14.29520763 +Cu 2.507748 4.49882782 14.28083777 +Cu 5.07478285 4.47942366 14.56223406 +Cu 7.674386 4.50682585 14.24426743 +C 3.16160138 4.83047249 17.75320757 +C 4.46826672 4.11591157 17.64076526 +C 5.41980489 4.30062453 16.68665301 +H 2.99670432 5.50598458 16.91098162 +H 2.32983372 4.11480771 17.79668164 +H 3.11913282 5.4165072 18.68061316 +H 4.66205459 3.3833844 18.42833501 +H 6.35225984 3.75589366 16.85439564 +O 1.58902674 1.01652812 17.22883238 +C 3.6705233 0.0064718 17.51757403 +C 2.46560304 0.15285862 16.62568138 +H 3.35126826 -0.20043997 18.54713775 +H 4.25306535 0.93273852 17.53200788 +H 4.3119474 -0.80063309 17.16751283 +H 1.91803741 -1.03749696 16.4148388 +H 0.82450545 1.15501399 16.63341487 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 135, +label = "OC[Pt] + O=C=C[Pt] <=> OC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18114e-17,'m^2/(molecule*s)'), n=1.56294, Ea=(113.133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01349, dn = +|- 0.00172685, dEa = +|- 0.0108757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03777515 1.53398835 12.23911008 +Cu 2.62839525 1.51557186 12.18742773 +Cu 5.21372372 1.5023829 12.26227523 +Cu 1.34357704 3.74599621 12.20558681 +Cu 3.92045675 3.74836884 12.19489132 +Cu 6.48128664 3.74106018 12.21963777 +Cu 2.62097231 5.97991853 12.23748865 +Cu 5.19826372 5.95421369 12.20714939 +Cu 7.77599245 5.97571359 12.21686471 +Cu 0.12894748 0.06176492 14.28249041 +Cu 2.66374291 0.05830596 14.29001159 +Cu 5.2722698 0.06804313 14.53267916 +Cu 1.38130377 2.28312774 14.30469625 +Cu 3.89444998 2.27577759 14.25142813 +Cu 6.53224502 2.36162926 14.42306144 +Cu 2.66795909 4.49763252 14.29188016 +Cu 5.22308546 4.49399907 14.38069653 +Cu 7.83808443 4.54505643 14.2895365 +O 6.72438417 3.89662494 16.98271111 +C 5.84345412 3.1267565 16.21865888 +H 4.81693027 3.24488566 16.59661479 +H 5.90075464 1.67974755 16.4795382 +H 6.22550489 4.48127106 17.57787124 +O 7.44634063 -0.8439645 17.6896191 +C 5.53914951 0.41252388 16.67894633 +C 6.48907839 -0.29854001 17.2701425 +H 4.53921065 0.37784511 17.10029946 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 136, +label = "CC=C[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2815e-10,'m^2/(molecule*s)'), n=0.627387, Ea=(164.494,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01871, dn = +|- 0.00238879, dEa = +|- 0.0150446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03855728 1.48118356 12.25442151 +Cu 2.55108476 1.48256035 12.18621023 +Cu 5.14816118 1.49776072 12.23640293 +Cu 1.26047274 3.71928 12.18884162 +Cu 3.84394375 3.71813313 12.20973262 +Cu 6.40477613 3.7024499 12.23047473 +Cu 2.56993855 5.94792865 12.22771579 +Cu 5.10779553 5.94287262 12.22846747 +Cu 7.68485677 5.94060273 12.1960967 +Cu -0.05276797 -0.0266835 14.46002927 +Cu 2.5113308 0.01194804 14.30151843 +Cu 5.07054483 0.00547009 14.27987197 +Cu 1.256245 2.25456276 14.24149663 +Cu 3.79148125 2.22035641 14.28006826 +Cu 6.35342673 2.27929686 14.52478303 +Cu 2.50687231 4.4383567 14.29452842 +Cu 5.07774846 4.45364194 14.32782636 +Cu 7.65821435 4.48161168 14.28612605 +C 4.31531346 2.19055378 17.6606614 +C 5.61406847 2.92353155 17.55810049 +C 6.60791016 2.72516358 16.65189518 +H 3.47212291 2.86856946 17.47499752 +H 4.25169113 1.36405677 16.95019484 +H 4.17614273 1.79017612 18.67163929 +H 5.76358516 3.69356871 18.3193038 +H 7.50819795 3.32015757 16.81926638 +C -0.40800459 -0.61474606 17.47180186 +C 0.07862857 0.27891671 16.43881953 +C -1.64274353 -1.17184616 17.54707304 +H 0.26683545 -0.8091135 18.30816502 +H 1.03475963 0.72979662 16.73197855 +H -0.70679198 1.4449413 16.3963289 +H -1.93924342 -1.78567691 18.38990046 +H -2.39443409 -0.99904065 16.78174693 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 137, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.11176e-10,'m^2/(molecule*s)'), n=1.59331, Ea=(98.5916,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01512, dn = +|- 0.00193296, dEa = +|- 0.0121737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01514729 1.46021717 12.19807767 +Cu 2.57358285 1.44552095 12.18762343 +Cu 5.15282332 1.4706666 12.19621881 +Cu 1.29396656 3.69720905 12.19321781 +Cu 3.87883406 3.70792645 12.21440129 +Cu 6.42229552 3.68695178 12.24190303 +Cu 2.58163589 5.92927952 12.22022224 +Cu 5.13121175 5.89220872 12.3099668 +Cu 7.73376225 5.93444226 12.22575057 +Cu 0.04274846 -0.02816454 14.43822489 +Cu 2.627449 -0.02800621 14.32171656 +Cu 5.21279368 -0.02275765 14.41527617 +Cu 1.35822146 2.21206479 14.27643391 +Cu 3.87019753 2.18651275 14.23385032 +Cu 6.49734939 2.1807517 14.28056726 +Cu 2.63051298 4.42215333 14.29574673 +Cu 5.21219468 4.40267054 14.64955904 +Cu 7.79064858 4.44284472 14.27409913 +N 5.5813903 3.63750864 16.52892454 +C 4.49176339 3.65999359 17.52907894 +H 4.07234817 4.66320951 17.66442737 +H 3.68323222 3.00583059 17.19134756 +H 4.84152952 3.30068388 18.50383559 +H 6.39220243 4.12185969 16.91999287 +C 6.39995382 1.04613421 16.01126909 +H 7.31645015 0.7970433 16.56544517 +H 5.58063722 0.5173845 16.52741169 +H 6.04936215 2.34490777 16.31023463 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 138, +label = "CN=[Pt] + C[Pt] <=> C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.57084e-12,'m^2/(molecule*s)'), n=0.704913, Ea=(139.703,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02486, dn = +|- 0.00316358, dEa = +|- 0.0199241 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06894953 1.50600171 12.26007904 +Cu 2.51393929 1.50324346 12.20791777 +Cu 5.1068841 1.51382219 12.230158 +Cu 1.21804634 3.73930425 12.20613564 +Cu 3.80572504 3.73411883 12.19668145 +Cu 6.36736036 3.73840057 12.23880865 +Cu 2.52763604 5.96834078 12.22547931 +Cu 5.08784034 5.96650237 12.19694212 +Cu 7.64697209 5.95111625 12.25208328 +Cu -0.04833816 0.0420992 14.44165575 +Cu 2.47422686 0.05415085 14.35346378 +Cu 5.08670339 0.05075663 14.31245623 +Cu 1.23410745 2.26712148 14.30629331 +Cu 3.77318337 2.25345406 14.29269521 +Cu 6.332284 2.27063474 14.46734447 +Cu 2.48565246 4.4826802 14.28841996 +Cu 4.97807184 4.51002995 14.27241547 +Cu 7.71491345 4.50160154 14.40842986 +N 6.77121187 3.58404507 15.87719893 +C 7.24634616 3.16556448 17.20473032 +H 8.06893889 2.44587875 17.14473523 +H 7.60300729 4.03121129 17.77649598 +H 6.43573164 2.69207221 17.77329806 +C 5.12054086 5.73424206 15.9794685 +H 5.89832728 6.3468168 16.46875902 +H 4.23690101 5.7903712 16.62643147 +H 5.83180422 4.55213246 16.05569811 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 139, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.35693e-14,'m^2/(molecule*s)'), n=1.77238, Ea=(104.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02857, dn = +|- 0.00362914, dEa = +|- 0.0228563 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02829303 1.50111232 12.19913204 +Cu 2.57231632 1.48776862 12.19497299 +Cu 5.11167322 1.51510611 12.26871459 +Cu 1.26559056 3.71997281 12.20891588 +Cu 3.83512843 3.71195615 12.22772821 +Cu 6.41421803 3.70924346 12.23532887 +Cu 2.54159565 5.93791231 12.2087793 +Cu 5.12441432 5.93649344 12.19956575 +Cu 7.70085407 5.91245069 12.23920318 +Cu -0.05881907 0.02336849 14.2650836 +Cu 2.5230033 -0.01641183 14.2852341 +Cu 5.07734126 0.04661483 14.31547683 +Cu 1.24532762 2.15482186 14.22347009 +Cu 3.78749083 2.24112418 14.46930997 +Cu 6.34999944 2.2730591 14.43972925 +Cu 2.54790136 4.55088979 14.3371289 +Cu 5.09538822 4.48188456 14.30956621 +Cu 7.63886774 4.4501972 14.43363466 +C 6.6087569 4.27807266 17.30089313 +C 7.31443355 3.48932202 16.20665129 +H 5.54126539 4.03897776 17.38536312 +H 6.70385016 5.35838305 17.17230861 +H 7.06057711 4.01904235 18.2688711 +H 7.2384944 2.41399078 16.45374794 +H 8.78110476 3.45111126 16.08249792 +O 2.16740645 3.16381628 15.67958909 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 140, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.5593e-13,'m^2/(molecule*s)'), n=1.50913, Ea=(54.697,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01186, dn = +|- 0.00151945, dEa = +|- 0.00956944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01015838 1.4939266 12.22089414 +Cu 2.57047849 1.48172498 12.21031826 +Cu 5.14839722 1.49341565 12.21010076 +Cu 1.2869914 3.71815496 12.21074608 +Cu 3.86598088 3.71981225 12.19145664 +Cu 6.42264623 3.70043707 12.23676128 +Cu 2.57605545 5.94718986 12.19098139 +Cu 5.16988889 5.95399303 12.21516919 +Cu 7.70680659 5.94195335 12.20768973 +Cu 0.05153071 0.03790625 14.29805372 +Cu 2.5786267 0.06477507 14.6592916 +Cu 5.20398816 -0.02906286 14.28568692 +Cu 1.25608957 2.28092281 14.3013301 +Cu 3.83207381 2.33517227 14.27033144 +Cu 6.43911325 2.30003312 14.64577896 +Cu 2.59423916 4.49991745 14.27879746 +Cu 5.15083312 4.529153 14.31163926 +Cu 7.69240395 4.48459123 14.31838809 +O 6.89192509 1.7660936 17.5942212 +C 6.0033856 2.26200528 16.69641215 +H 5.54526019 3.1400477 17.16738746 +H 5.03266585 1.46740024 16.26310661 +H 7.34045747 0.99157364 17.21262382 +N 4.09177878 0.91117291 15.50756663 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 141, +label = "CCC#[Pt] + O=CC#[Pt] <=> CCC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.65571e-14,'m^2/(molecule*s)'), n=0.487543, Ea=(11.2434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03762, dn = +|- 0.00475776, dEa = +|- 0.0299643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01041708 1.40621711 12.25488844 +Cu 2.58273428 1.40496669 12.26731155 +Cu 5.13843562 1.41028398 12.21680645 +Cu 1.28536874 3.63126942 12.1987151 +Cu 3.85878916 3.63578311 12.19771639 +Cu 6.41799091 3.63576417 12.19936389 +Cu 2.5815782 5.87008107 12.22882393 +Cu 5.13985848 5.85956035 12.22253387 +Cu 7.68947915 5.86924803 12.23888534 +Cu -0.01676893 -0.1059408 14.41075725 +Cu 2.5728159 -0.11498816 14.4707428 +Cu 5.13361739 -0.13543998 14.31831209 +Cu 1.28549341 2.12094943 14.33309832 +Cu 3.85075309 2.08947779 14.44334636 +Cu 6.43013746 2.10040656 14.42163312 +Cu 2.5499478 4.3099965 14.30167202 +Cu 5.14366135 4.32652951 14.28596029 +Cu 7.72856566 4.3092185 14.30761921 +C 5.25753218 2.51332639 17.21732324 +C 3.89066586 2.3294502 17.91150962 +C 5.15071844 2.83846358 15.74075272 +H 5.84432756 1.59778197 17.35752752 +H 5.81403512 3.30997411 17.73211375 +H 4.03902456 2.15459933 18.98014055 +H 3.36086396 1.47234473 17.49250372 +H 3.2610903 3.21521652 17.78922173 +O 4.80572715 6.59684221 18.18454827 +C 4.93798406 6.23291273 17.06606583 +C 5.08262117 5.81705253 15.82946673 +H 5.053626 4.33303355 15.94967996 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 142, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54509e-18,'m^2/(molecule*s)'), n=2.64324, Ea=(97.1803,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01782, dn = +|- 0.00227543, dEa = +|- 0.0143306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00484907 1.46213833 12.22133785 +Cu 2.55617466 1.4739609 12.19796298 +Cu 5.13096501 1.47869936 12.19837398 +Cu 1.27043527 3.71789021 12.2736071 +Cu 3.85313096 3.7111822 12.2374126 +Cu 6.42298381 3.70085302 12.20456595 +Cu 2.56169385 5.90893778 12.23054335 +Cu 5.12190529 5.91983036 12.21466531 +Cu 7.6959175 5.91350853 12.20810114 +Cu -0.06456239 -0.00837886 14.3603747 +Cu 2.51698112 7.71e-06 14.28854847 +Cu 5.06836424 -0.0207044 14.28367881 +Cu 1.23406899 2.19847988 14.32222654 +Cu 3.79465172 2.18386898 14.29727676 +Cu 6.38166634 2.16564088 14.28142512 +Cu 2.51161581 4.41527291 14.41150221 +Cu 5.1516706 4.37807568 14.31873433 +Cu 7.63613968 4.41982626 14.48836055 +C 6.30177127 3.63609908 17.18935882 +C 6.09699703 4.69338881 16.09451502 +H 5.85096052 2.67561536 16.92011463 +H 5.82107609 3.97307673 18.11888943 +H 7.35746075 3.45068419 17.42266931 +H 6.49386964 5.65362229 16.46264094 +H 4.6763338 5.07354692 16.26737821 +O 11.26565795 5.44182999 16.28230496 +N 10.7506799 5.78721464 17.60583527 +H 10.40437377 6.74391841 17.51390617 +H 9.92524619 5.19615614 17.72321592 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 143, +label = "C=CC[Pt] + C=C=C=[Pt] <=> C=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0673611,'m^2/(molecule*s)'), n=-1.26364, Ea=(163.991,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02732, dn = +|- 0.00347209, dEa = +|- 0.0218672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01133388 1.47167992 12.25712764 +Cu 2.57208143 1.45690835 12.20549536 +Cu 5.15199957 1.46901702 12.2247103 +Cu 1.28461834 3.65194997 12.2233568 +Cu 3.85397564 3.68592636 12.20064441 +Cu 6.42640257 3.67303905 12.21100198 +Cu 2.58350805 5.92403156 12.21622221 +Cu 5.14027336 5.9150913 12.20867018 +Cu 7.69932278 5.91761277 12.2171394 +Cu 0.01321817 -0.08941811 14.34789543 +Cu 2.57802713 -0.05814137 14.36932963 +Cu 5.1370231 -0.08440409 14.28450265 +Cu 1.34247897 2.16968912 14.35764024 +Cu 3.86969173 2.17341622 14.29825951 +Cu 6.37185322 2.18240141 14.45609894 +Cu 2.57546241 4.38654675 14.29909335 +Cu 5.13573762 4.37958025 14.29014116 +Cu 7.71387794 4.39398107 14.28100086 +C 5.70891744 1.42203272 17.37176924 +C 6.48255031 2.23333316 16.46289426 +C 5.38823293 1.77024707 18.6445498 +H 5.3743757 0.44546688 17.01888981 +H 6.81597316 3.16864302 16.93291093 +H 7.79420918 1.58013898 16.25873889 +H 4.81863787 1.11264451 19.29062789 +H 5.67954181 2.72921376 19.06039862 +C 1.99804857 -0.60611331 17.93504281 +C 1.58207111 0.17458083 16.95018583 +C 1.11359201 0.90847385 15.98228832 +H 1.50410503 -1.54932203 18.14646024 +H 2.84924534 -0.33099861 18.55184604 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 144, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.30684e-06,'m^2/(molecule*s)'), n=-1.34065, Ea=(156.906,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03769, dn = +|- 0.00476631, dEa = +|- 0.0300181 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03735405 1.50287763 12.20800965 +Cu 2.53211663 1.50482853 12.20131575 +Cu 5.11075069 1.50011017 12.20555082 +Cu 1.24385745 3.7285043 12.20360078 +Cu 3.84291016 3.72448489 12.23379526 +Cu 6.37407288 3.73815618 12.23107352 +Cu 2.54816617 5.94163246 12.20652253 +Cu 5.10256415 5.93589093 12.23419005 +Cu 7.66546676 5.95016481 12.20259538 +Cu -0.07960546 0.05363231 14.30491816 +Cu 2.51135468 0.04626783 14.2933329 +Cu 5.07358003 0.02658078 14.28710176 +Cu 1.22152911 2.2587446 14.3085208 +Cu 3.78926706 2.23841771 14.30717958 +Cu 6.35599049 2.26808947 14.31389341 +Cu 2.49539924 4.46946428 14.28919391 +Cu 5.07525409 4.48556716 14.56880537 +Cu 7.64717168 4.48462415 14.31562232 +C 4.53569783 3.582791 17.49068107 +C 5.04584329 4.67980057 16.57035143 +H 5.21417633 2.72565071 17.49003891 +H 3.54413427 3.22167706 17.2039569 +H 4.48273807 3.93957302 18.52685667 +H 5.97816854 5.0990854 16.96759378 +H 4.25955967 5.6477355 16.6647542 +C 4.92438423 -0.52383492 17.86235245 +C 6.20469467 -0.21685337 17.67230487 +C 7.43369009 -0.00170995 17.4083556 +H 4.59993431 -1.11099093 18.7145979 +H 4.16290681 -0.15598637 17.18293688 +H 8.13834106 0.7705527 17.67187623 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 145, +label = "[Pt]CCC=[Pt] + C=CC[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.57368e-10,'m^2/(molecule*s)'), n=0.451687, Ea=(124.864,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02407, dn = +|- 0.00306453, dEa = +|- 0.0193003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00448091 1.49127663 12.28678381 +Cu 2.57660111 1.48720165 12.20529062 +Cu 5.17086055 1.48996524 12.21768648 +Cu 1.29897758 3.68816219 12.2247189 +Cu 3.86570386 3.70640763 12.20719756 +Cu 6.44009719 3.69590852 12.2176243 +Cu 2.60403825 5.94294985 12.22307939 +Cu 5.14437473 5.93367607 12.20088606 +Cu 7.72982716 5.93182922 12.19736648 +Cu 0.05652472 -0.05235802 14.41906459 +Cu 2.6387911 -0.03815134 14.24631603 +Cu 5.191728 -0.03685571 14.2993306 +Cu 1.35594555 2.21112873 14.43613667 +Cu 3.90874994 2.2069809 14.29858985 +Cu 6.43599211 2.21251211 14.50815478 +Cu 2.62294917 4.4217344 14.3249148 +Cu 5.18595293 4.41917272 14.29569478 +Cu 7.7679838 4.42305698 14.30148013 +C 7.58596293 1.47328956 17.04998524 +C 6.32851035 2.19611814 16.56571293 +C 8.51283826 1.01391511 15.93108162 +H 8.15989499 2.12534727 17.72818511 +H 7.31126608 0.59441584 17.65374929 +H 5.41284858 1.70507557 16.8975254 +H 6.29915828 3.23202212 16.90185733 +H 9.45660917 0.50348191 16.52432205 +C 2.5481198 0.10085189 18.84735737 +C 2.68590024 -0.2776542 17.48119595 +C 1.8107518 -0.59057586 19.75596593 +H 3.0545814 1.00943059 19.16632065 +H 2.31436196 -1.25171335 17.18087811 +H 3.54761192 0.08197997 16.9272732 +H 1.72673214 -0.26466844 20.78417757 +H 1.29483218 -1.50453308 19.47955353 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 146, +label = "C=C(C)[Pt] + N[Pt] <=> CC(=C)N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.68859e-12,'m^2/(molecule*s)'), n=0.870523, Ea=(115.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01361, dn = +|- 0.00174224, dEa = +|- 0.0109726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02367042 1.44795001 12.24943616 +Cu 2.55915781 1.42558987 12.1866725 +Cu 5.14544312 1.45659443 12.20993105 +Cu 1.2856598 3.65330017 12.18940341 +Cu 3.86259431 3.67712612 12.22351877 +Cu 6.40027944 3.67532745 12.25688248 +Cu 2.56741212 5.89919827 12.19909257 +Cu 5.13534235 5.8685803 12.23983232 +Cu 7.70650029 5.89389628 12.19179962 +Cu -0.00055121 -0.08080104 14.32184484 +Cu 2.57533558 -0.06996442 14.2988852 +Cu 5.14037077 -0.06094131 14.30275878 +Cu 1.28852325 2.15892064 14.30260599 +Cu 3.81087412 2.1469548 14.24569437 +Cu 6.41938367 2.16078712 14.40317097 +Cu 2.58293258 4.38447263 14.29501496 +Cu 5.1175454 4.43460927 14.86144525 +Cu 7.77296783 4.41675675 14.24292885 +C 3.78737447 4.48350138 17.6061592 +C 6.06916048 5.5199104 17.46897436 +C 5.10443495 4.75308851 16.92437647 +H 3.35682125 3.52089717 17.32678215 +H 3.05793831 5.24631314 17.31342732 +H 3.9068874 4.50496031 18.69621401 +H 5.85537461 6.09293202 18.37091051 +H 7.04877374 5.65684194 17.02677267 +N 5.94525237 2.99028957 16.24068234 +H 5.32992129 2.38693126 16.78574714 +H 6.79821978 3.1163057 16.78234192 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 147, +label = "CC[Pt] + N=[Pt] <=> CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01439e-13,'m^2/(molecule*s)'), n=1.67566, Ea=(123.201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01754, dn = +|- 0.00224072, dEa = +|- 0.014112 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00228881 1.44094969 12.23136339 +Cu 2.57703442 1.43112485 12.18613588 +Cu 5.1440384 1.44111207 12.23652374 +Cu 1.28331068 3.65846516 12.24251344 +Cu 3.85334996 3.65503528 12.22493978 +Cu 6.42842636 3.64696456 12.21591025 +Cu 2.56638238 5.85746723 12.22695536 +Cu 5.13970427 5.87601169 12.2065452 +Cu 7.71735898 5.85772877 12.22659501 +Cu 0.00120907 -0.08228824 14.29283614 +Cu 2.57901647 -0.08981794 14.28537576 +Cu 5.14155294 -0.06263979 14.31041513 +Cu 1.32744894 2.04990465 14.29788293 +Cu 3.85871574 2.14009556 14.35162278 +Cu 6.40963221 2.16961754 14.40568183 +Cu 2.6165233 4.42678529 14.41615927 +Cu 5.14358505 4.37725718 14.31662549 +Cu 7.64682742 4.39010501 14.38262998 +C 6.55521416 4.30796344 17.29485114 +C 7.2280086 3.50365445 16.19139467 +H 5.49090044 4.06979987 17.41124805 +H 6.64316805 5.38602248 17.14458117 +H 7.03245688 4.06640837 18.25541108 +H 7.11275842 2.42933383 16.43175232 +H 8.63371262 3.44458381 16.14279733 +N 2.12132409 3.10648662 15.78046942 +H 2.69736642 2.79200376 16.56681835 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 148, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62721e-08,'m^2/(molecule*s)'), n=0.320864, Ea=(40.1839,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04354, dn = +|- 0.00549033, dEa = +|- 0.034578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0171592 1.47620145 12.22487273 +Cu 2.56773136 1.48701222 12.22786787 +Cu 5.1629146 1.48681939 12.21425181 +Cu 1.30230561 3.70642819 12.20842283 +Cu 3.88148992 3.71053895 12.20315589 +Cu 6.43713423 3.71884848 12.21804443 +Cu 2.57918311 5.92925731 12.21159057 +Cu 5.15761796 5.93578463 12.20867774 +Cu 7.76466895 5.9311898 12.25678174 +Cu 0.05628771 -0.01000122 14.32974773 +Cu 2.64851234 -0.02620603 14.30731685 +Cu 5.18647618 0.02313714 14.51425964 +Cu 1.34339012 2.19334518 14.41515561 +Cu 3.86772056 2.17437294 14.30024035 +Cu 6.40725465 2.28088744 14.2971232 +Cu 2.58150551 4.37905021 14.2812816 +Cu 5.25473239 4.45566202 14.36664104 +Cu 7.77289535 4.42770017 14.37855851 +C 6.9224217 1.94813103 16.44599682 +C 7.90537787 2.84255636 15.93236452 +C 6.48035886 0.7741997 15.80000119 +H 6.45347743 2.19300529 17.40741369 +H 8.14187519 3.66383564 16.6188899 +O 3.55938885 5.2952771 16.82427499 +N 3.89831125 5.0093774 15.57251024 +H 2.91860043 6.21378526 16.65843722 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 149, +label = "OC[Pt] + OC#[Pt] <=> OC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.28252e-14,'m^2/(molecule*s)'), n=1.41338, Ea=(108.475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02731, dn = +|- 0.0034713, dEa = +|- 0.0218622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00975702 1.48676462 12.22130738 +Cu 2.59512719 1.49251013 12.21649071 +Cu 5.15770094 1.4901795 12.20898486 +Cu 1.29861701 3.69986303 12.20409484 +Cu 3.89223471 3.69981032 12.25700722 +Cu 6.42235053 3.69492721 12.2781692 +Cu 2.58943776 5.93154645 12.21018247 +Cu 5.15166923 5.92162688 12.2108927 +Cu 7.7209072 5.93155202 12.20742378 +Cu 0.05900432 -0.02301952 14.31114559 +Cu 2.62695039 -0.02213912 14.28835286 +Cu 5.197615 -0.04319481 14.30393361 +Cu 1.34124093 2.19655051 14.32572288 +Cu 3.87564954 2.15561918 14.40318615 +Cu 6.52274238 2.13757053 14.41745276 +Cu 2.60754067 4.41106589 14.30889116 +Cu 5.18178664 4.51140376 14.43950651 +Cu 7.776125 4.42042981 14.31086289 +O 6.11570511 4.92985392 17.25371379 +C 5.12858518 4.39502002 16.45168465 +H 4.17572716 4.3296316 16.99771002 +H 5.384017 3.04837107 16.27290796 +H 5.83591362 4.94150249 18.18427514 +O 5.05064052 1.08724831 17.04851268 +C 5.15307065 1.84904453 15.91829009 +H 4.27135208 0.50604293 17.00222754 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 150, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.85133e-07,'m^2/(molecule*s)'), n=0.540134, Ea=(104.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01014, dn = +|- 0.00130037, dEa = +|- 0.00818972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01084196 1.46466234 12.19874619 +Cu 2.56764874 1.44525268 12.17033378 +Cu 5.15152677 1.45980319 12.23167688 +Cu 1.28419339 3.69757283 12.21215514 +Cu 3.86597572 3.69809249 12.20489288 +Cu 6.406598 3.69149497 12.24140731 +Cu 2.55418191 5.92537955 12.23002893 +Cu 5.14219398 5.87584587 12.21160017 +Cu 7.72805286 5.91279449 12.26197595 +Cu 0.01792692 -0.0507486 14.26229839 +Cu 2.55298903 -0.05001692 14.28819714 +Cu 5.12067645 -0.05577342 14.54132824 +Cu 1.298516 2.15619135 14.26844817 +Cu 3.8099064 2.16700818 14.21000389 +Cu 6.45764945 2.18603685 14.34463246 +Cu 2.56815818 4.39185024 14.30575809 +Cu 5.103119 4.4023876 14.5118582 +Cu 7.71240662 4.38622933 14.3347425 +C 5.6120329 4.01778124 16.66929086 +C 6.46636806 2.94280127 16.29934153 +C 4.19925296 4.02452676 16.52857974 +H 6.04694679 4.90713575 17.13229968 +H 7.47706434 3.0598305 16.70183196 +H 5.91648292 1.68549847 16.4472671 +H 3.64908528 4.84492202 16.97338931 +H 3.67064655 3.07450542 16.53371288 +N 5.33396761 0.45545952 16.50737226 +H 4.44240367 0.49161047 17.00511799 +H 5.91404311 -0.19356348 17.0402686 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 151, +label = "C=C[Pt] + OC#[Pt] <=> C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.98834e-15,'m^2/(molecule*s)'), n=1.67874, Ea=(124.472,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02361, dn = +|- 0.0030062, dEa = +|- 0.018933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00409528 1.44288006 12.2494475 +Cu 2.56782277 1.42917751 12.20924159 +Cu 5.15579977 1.46817794 12.23141186 +Cu 1.28676482 3.67686771 12.20136289 +Cu 3.85985437 3.6740034 12.21307003 +Cu 6.42300111 3.68465894 12.21066778 +Cu 2.57506577 5.91177021 12.21264138 +Cu 5.14861216 5.88291093 12.22068714 +Cu 7.70097165 5.89951007 12.24901841 +Cu 0.0210007 -0.09776461 14.36957691 +Cu 2.63256888 0.01681428 14.42593147 +Cu 5.1882132 -0.03688744 14.32035626 +Cu 1.32227934 2.17608018 14.31262257 +Cu 3.8586133 2.14900343 14.30695608 +Cu 6.46935708 2.18237667 14.43240558 +Cu 2.57944527 4.38419014 14.30756904 +Cu 5.08886287 4.29931754 14.36135705 +Cu 7.78013971 4.39339531 14.33613318 +C 6.78213631 3.42312692 17.12757355 +C 6.59885477 3.81660678 15.85288029 +H 6.13990421 3.76851144 17.93874927 +H 7.6084983 2.77708164 17.41673674 +H 5.91158757 5.02965485 15.91899216 +O 4.85839632 6.42530951 17.13983895 +C 5.15448132 6.17520803 15.84010465 +H 3.91504931 6.64048483 17.24631131 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 152, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8839e-14,'m^2/(molecule*s)'), n=1.59996, Ea=(70.7224,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01565, dn = +|- 0.00200119, dEa = +|- 0.0126034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00740754 1.48093242 12.1972074 +Cu 2.54328646 1.48792989 12.24828468 +Cu 5.11004829 1.48431184 12.15960351 +Cu 1.26348116 3.70948163 12.22452432 +Cu 3.84015759 3.69967105 12.2430417 +Cu 6.40897843 3.73396382 12.20985174 +Cu 2.56848706 5.92278783 12.21524927 +Cu 5.1318711 5.96631792 12.31584676 +Cu 7.67633936 5.92894428 12.19669117 +Cu -0.0485659 0.00555966 14.52116138 +Cu 2.5714879 -0.06759673 14.56955798 +Cu 5.1239037 -0.08035472 14.21237618 +Cu 1.3036391 2.17952636 14.38968656 +Cu 3.84439418 2.27358317 14.37342159 +Cu 6.35210641 2.24528347 14.18383713 +Cu 2.53292722 4.40965694 14.34685285 +Cu 5.08723122 4.48386565 14.33380131 +Cu 7.69092581 4.39340768 14.47251991 +C 8.069864 2.29929818 16.54833546 +C 8.61536019 3.49925608 16.04574237 +C 7.18844659 1.4741529 15.79028134 +H 8.36130185 1.96000111 17.55037743 +H 9.3548832 3.95824648 16.70838065 +N 4.05350276 0.78567618 15.60246342 +C 4.70818076 0.82468976 16.82388556 +H 4.43972623 1.66103109 17.48339481 +H 4.75688817 -0.13082495 17.36260876 +H 5.93558936 1.0552257 16.56233153 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 153, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> [Pt]C=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.20562e-12,'m^2/(molecule*s)'), n=0.542167, Ea=(73.7447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0156, dn = +|- 0.00199388, dEa = +|- 0.0125574 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00686835 1.50084545 12.19343531 +Cu 2.55308009 1.48734654 12.23683374 +Cu 5.14538703 1.47939885 12.21320666 +Cu 1.28183999 3.69749471 12.24403393 +Cu 3.85106881 3.70867939 12.18543403 +Cu 6.44180925 3.71935069 12.18497834 +Cu 2.55665449 5.93237682 12.19346921 +Cu 5.16197372 5.9584994 12.18521892 +Cu 7.72499216 5.94307433 12.35934516 +Cu 0.00032577 0.04866103 14.2185167 +Cu 2.62330238 0.04899973 14.45630862 +Cu 5.18332699 -0.03653331 14.57549155 +Cu 1.3520202 2.21098136 14.93035318 +Cu 3.8712604 2.26180211 14.2677079 +Cu 6.41432539 2.29686072 14.28130139 +Cu 2.61283709 4.4193875 14.28698077 +Cu 5.1491897 4.50308247 14.20160344 +Cu 7.75803761 4.41057301 14.42363495 +C 6.60961421 2.02141161 16.43605116 +C 7.59779829 2.96986446 16.10987249 +C 6.52405095 0.74518962 15.77478591 +H 5.90802402 2.22954135 17.25316863 +H 7.63619634 3.8382435 16.78049553 +C 1.13632414 -0.16294246 16.9552778 +C 1.02309609 -0.13790988 18.469241 +C 2.03075866 0.71722762 16.263256 +H 1.04190189 -1.17309209 16.53441078 +H -0.0514424 0.1504631 16.44904961 +H 0.83493546 0.87799133 18.82778737 +H 1.9449326 -0.49368028 18.94047879 +H 0.20349526 -0.7777406 18.80737259 +H 2.61163714 1.36428182 16.92916891 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 154, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.79959e-17,'m^2/(molecule*s)'), n=1.63636, Ea=(108.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01732, dn = +|- 0.00221227, dEa = +|- 0.0139328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00576175 1.49286058 12.20750019 +Cu 2.53561878 1.4874688 12.29800341 +Cu 5.12346461 1.50326141 12.2111005 +Cu 1.27936493 3.70710324 12.17548817 +Cu 3.84728298 3.72549078 12.23408325 +Cu 6.38964089 3.73183199 12.21006146 +Cu 2.55462448 5.94796662 12.20862732 +Cu 5.12450466 5.95076097 12.23887596 +Cu 7.67399554 5.96066598 12.19929098 +Cu -0.06249698 0.04188879 14.32837458 +Cu 2.54778698 0.05265922 14.51043185 +Cu 5.10697235 0.0586469 14.29436313 +Cu 1.26850622 2.27951073 14.48317964 +Cu 3.81791624 2.26372508 14.3348032 +Cu 6.36869244 2.25992208 14.33228572 +Cu 2.5113971 4.49119633 14.30903499 +Cu 5.00377638 4.50770206 14.42875387 +Cu 7.73039021 4.51000865 14.23046848 +C 7.24122467 3.65467327 16.86711827 +C 7.61652237 3.07287164 15.61433552 +H 8.06038428 4.06219615 17.46995503 +H 6.54949426 3.06084607 17.47843002 +H 6.5390908 4.6223145 16.53059183 +N 5.58423185 5.65539635 15.91896979 +C 4.9474137 6.18339814 17.13519823 +H 4.52758397 5.36250343 17.73191144 +H 5.68544503 6.71140044 17.75466213 +H 4.13580965 6.89341771 16.93784243 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 155, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8533e-08,'m^2/(molecule*s)'), n=-0.377397, Ea=(121.607,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03357, dn = +|- 0.00425363, dEa = +|- 0.0267893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01081427 1.47502427 12.22057378 +Cu 2.56268752 1.48179217 12.18924313 +Cu 5.13111229 1.48464569 12.19711175 +Cu 1.26689601 3.72578042 12.19424806 +Cu 3.84358159 3.71453471 12.19550122 +Cu 6.42608566 3.72018659 12.22455162 +Cu 2.57093912 5.95079772 12.22590748 +Cu 5.12552353 5.94296559 12.21636426 +Cu 7.69571501 5.91120895 12.24308643 +Cu -0.02755885 0.08714075 14.60080399 +Cu 2.52344002 0.02361864 14.30910484 +Cu 5.07303393 0.02091177 14.30304611 +Cu 1.28912606 2.2841445 14.22286617 +Cu 3.80667317 2.25445044 14.29286766 +Cu 6.34382447 2.25763975 14.27128579 +Cu 2.53698284 4.51048081 14.28372618 +Cu 5.06576428 4.49988594 14.28652038 +Cu 7.63837367 4.41429646 14.66228626 +C 5.49671321 3.7830027 17.62711995 +C 6.96717597 4.05364771 17.52566153 +C 7.84587974 3.4967041 16.64227653 +H 5.16918565 3.02242276 16.91609499 +H 5.24083077 3.44768411 18.63964082 +H 4.9099238 4.68902599 17.43584536 +H 7.35273008 4.75135222 18.27636636 +H 8.9002179 3.7009236 16.84760877 +N -0.82565188 0.26555995 17.47525165 +C 0.09994838 0.80547397 16.62333793 +H 1.10392266 0.69352364 17.04854177 +H -0.02927377 2.07212142 16.41755865 +H -0.5776455 -0.20320797 18.33398482 +H -1.79580932 0.20703544 17.20122 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 156, +label = "CC(O)=[Pt] + NC[Pt] <=> NC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.99122e-11,'m^2/(molecule*s)'), n=0.114307, Ea=(50.4044,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02229, dn = +|- 0.00283995, dEa = +|- 0.0178859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05410454 1.48884905 12.30160135 +Cu 2.52741322 1.49758372 12.19748216 +Cu 5.13299915 1.49652794 12.22706467 +Cu 1.24486848 3.7220626 12.19384339 +Cu 3.84069885 3.71659895 12.19824703 +Cu 6.39981741 3.70342555 12.23940929 +Cu 2.56377318 5.94967773 12.22050921 +Cu 5.09771524 5.95446278 12.21649695 +Cu 7.66893264 5.95285368 12.19312211 +Cu -0.02954832 -0.05179683 14.48957671 +Cu 2.51744381 0.03330833 14.29980767 +Cu 5.07740557 0.00821927 14.2700269 +Cu 1.23950423 2.26195559 14.3041758 +Cu 3.78546886 2.24335196 14.28059893 +Cu 6.34380014 2.27935219 14.55920616 +Cu 2.50239037 4.44123573 14.26684269 +Cu 5.07838822 4.46358557 14.2985764 +Cu 7.66452236 4.49773102 14.29451956 +O 7.08026793 3.26401964 17.20857947 +C 5.20030898 1.80823619 17.46439646 +C 6.30660149 2.33060017 16.58689978 +H 4.33272322 2.47446104 17.38640727 +H 4.87224957 0.81708794 17.14492854 +H 5.5059675 1.75059754 18.52098199 +H 6.87022662 3.31932137 18.16242917 +N -0.5516827 -1.02682508 17.39575547 +C 0.05251867 -0.05270585 16.58159126 +H 1.01118778 0.24519494 17.01746412 +H -0.56421721 0.92996502 16.50428299 +H -1.22919063 -1.64650776 16.97292206 +H 0.01904622 -1.47928704 18.09397697 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 157, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27971e-11,'m^2/(molecule*s)'), n=0.22607, Ea=(70.577,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05815, dn = +|- 0.00728219, dEa = +|- 0.045863 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01329434 1.47153829 12.1698499 +Cu 2.58813625 1.4786237 12.22602671 +Cu 5.12544261 1.48687045 12.21148353 +Cu 1.29534939 3.70730873 12.20539024 +Cu 3.86532684 3.70995329 12.22609338 +Cu 6.41093193 3.72506076 12.21055797 +Cu 2.5824531 5.92684544 12.21924629 +Cu 5.12273882 5.92729351 12.32083695 +Cu 7.72011255 5.94003446 12.21928645 +Cu 0.06534027 -0.03443406 14.5648697 +Cu 2.60853419 -0.04944933 14.34935217 +Cu 5.18103532 -0.01722998 14.35551536 +Cu 1.30215058 2.174401 14.28808806 +Cu 3.80248645 2.18096039 14.41765975 +Cu 6.49062803 2.2231187 14.20476018 +Cu 2.59723674 4.39245115 14.33349418 +Cu 5.19401417 4.42329574 14.53290628 +Cu 7.76678278 4.4409365 14.29434244 +N 4.31110837 3.33973778 15.90213403 +C 3.68254889 3.83468868 17.13677198 +H 4.44535059 4.27093838 17.79961003 +H 2.92727279 4.61323578 16.97626533 +H 3.19672401 3.01291699 17.68086352 +N 6.04651501 1.48986387 16.74301855 +C 6.42794587 0.81214061 15.69751764 +H 6.59620307 1.52577038 17.59934943 +H 5.26822795 2.28975446 16.53814607 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 158, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.62219e-09,'m^2/(molecule*s)'), n=-0.386542, Ea=(102.781,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02634, dn = +|- 0.00334931, dEa = +|- 0.0210939 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01951502 1.47647261 12.25925946 +Cu 2.57078515 1.45857958 12.20139195 +Cu 5.15606041 1.47478644 12.2404288 +Cu 1.28234006 3.65492316 12.2147867 +Cu 3.85515027 3.6893242 12.20312039 +Cu 6.42478325 3.68407585 12.21483994 +Cu 2.57925127 5.926551 12.21246905 +Cu 5.14173038 5.91868168 12.20843452 +Cu 7.69202938 5.92938502 12.21981853 +Cu -0.00172033 -0.10679716 14.3339397 +Cu 2.5676759 -0.05943253 14.4066121 +Cu 5.13667773 -0.07006763 14.29472659 +Cu 1.34687741 2.17554144 14.33981255 +Cu 3.86932957 2.16802098 14.29919103 +Cu 6.37818534 2.19107856 14.5367925 +Cu 2.57020682 4.38453607 14.29353047 +Cu 5.13361444 4.37601164 14.29224448 +Cu 7.72300366 4.40312249 14.26975239 +C 5.3339325 0.84248301 17.71957757 +C 6.03398772 2.15996046 17.62841594 +C 6.74110338 2.63651364 16.57052278 +H 5.58513269 0.18480419 16.88257496 +H 5.58418573 0.32952858 18.65413205 +H 4.24634311 0.98833643 17.7164155 +H 5.96698897 2.77194578 18.53208736 +H 7.19028192 3.61925191 16.74977712 +C 1.53110236 -0.56035607 18.04327856 +C 1.36576089 0.14161913 16.93064044 +C 1.09598979 0.84072243 15.86664743 +H 0.7904358 -1.29236694 18.35143297 +H 2.41298713 -0.4493048 18.66346095 +H 0.09676146 1.74902697 16.16973976 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 159, +label = "CC(O)=[Pt] + vacantX <=> C[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47186e-13,'m^2/(molecule*s)'), n=1.3694, Ea=(135.738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06095, dn = +|- 0.00762268, dEa = +|- 0.0480074 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02192105 1.51332166 12.2376718 +Cu 2.56876266 1.50216209 12.19006612 +Cu 5.1640901 1.51643362 12.2319196 +Cu 1.27797716 3.72543848 12.2133517 +Cu 3.86544509 3.7269946 12.21600967 +Cu 6.42359611 3.7125795 12.22138898 +Cu 2.57109282 5.94426137 12.19770346 +Cu 5.13968467 5.93914205 12.20987097 +Cu 7.70501033 5.93824577 12.20550345 +Cu 0.00090301 0.05759058 14.29390681 +Cu 2.56801827 0.08189573 14.28796088 +Cu 5.12891017 0.05039706 14.27472364 +Cu 1.29400712 2.28381489 14.30988292 +Cu 3.83388442 2.2827182 14.2984825 +Cu 6.42125108 2.25138599 14.76811256 +Cu 2.56895874 4.51424715 14.3117983 +Cu 5.1213453 4.51167045 14.38164364 +Cu 7.71887008 4.4997927 14.36865762 +O 6.4699398 4.43682715 17.02990039 +C 6.19736686 1.94464012 16.888903 +C 6.41265483 3.86334962 15.80687422 +H 5.2783958 2.30750979 17.33655372 +H 6.13407071 0.87664491 16.67808847 +H 7.07628173 2.17365018 17.4814315 +H 6.48533442 5.40376588 16.90866997 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 160, +label = "CCC[Pt] + C=C=C=[Pt] <=> CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40308e-14,'m^2/(molecule*s)'), n=1.76748, Ea=(130.019,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02939, dn = +|- 0.00373202, dEa = +|- 0.0235041 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03397596 1.49090229 12.28940392 +Cu 2.54790818 1.48550608 12.2087245 +Cu 5.14046977 1.49462094 12.2026126 +Cu 1.27226062 3.71386543 12.1847266 +Cu 3.86217371 3.72879901 12.2158973 +Cu 6.40647621 3.71868751 12.22035902 +Cu 2.58800616 5.95334676 12.21571159 +Cu 5.12539433 5.93342161 12.25137749 +Cu 7.6759771 5.95849311 12.20900189 +Cu 0.01523348 0.0377377 14.49537024 +Cu 2.58586456 0.04928367 14.385366 +Cu 5.16370589 0.05169956 14.28543828 +Cu 1.27700308 2.29043884 14.31539007 +Cu 3.80890014 2.2467659 14.2601506 +Cu 6.4110598 2.29077102 14.48000193 +Cu 2.53913054 4.49060918 14.28764353 +Cu 5.10432427 4.42169379 14.41743695 +Cu 7.74711069 4.50916975 14.24499198 +C 5.08680417 2.68976974 17.25599385 +C 5.578959 2.95360945 18.68476429 +C 5.97002841 3.32938853 16.17765913 +H 5.0291509 1.60641385 17.09231325 +H 4.05294295 3.04759999 17.14171971 +H 6.60235431 2.58642984 18.80693351 +H 4.94867419 2.44391644 19.41941222 +H 5.57754727 4.02112989 18.91660772 +H 6.92537407 3.66958551 16.60177956 +H 5.51651584 4.76789784 16.17079068 +C 1.53982007 0.58386236 18.28882515 +C 1.46540595 -0.01282691 17.11008681 +C 1.39586097 -0.61338385 15.95666547 +H 2.48562203 0.94148494 18.68304427 +H 0.65470546 0.7323761 18.89854531 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 161, +label = "CC[Pt] + CN=[Pt] <=> CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.83142e-19,'m^2/(molecule*s)'), n=2.7013, Ea=(129.017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02, dn = +|- 0.0025511, dEa = +|- 0.0160667 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00957215 1.47985212 12.22771122 +Cu 2.55145421 1.47662845 12.2519787 +Cu 5.15067476 1.48202653 12.21816576 +Cu 1.26876673 3.69220444 12.25289099 +Cu 3.85952697 3.68904967 12.2029504 +Cu 6.43413039 3.6800929 12.22809468 +Cu 2.56964558 5.91640129 12.19463254 +Cu 5.14635267 5.92231957 12.20545585 +Cu 7.70707785 5.92242985 12.18969268 +Cu 0.00695148 -0.08554106 14.28784667 +Cu 2.57652106 -0.05310837 14.34311365 +Cu 5.15455148 -0.05226776 14.26728675 +Cu 1.32030375 2.16126368 14.46112417 +Cu 3.8574409 2.16614944 14.31304208 +Cu 6.39685244 2.10252114 14.38073957 +Cu 2.59968168 4.39535469 14.29809989 +Cu 5.1381958 4.38828671 14.30237231 +Cu 7.70971888 4.51317999 14.34107881 +C 7.8482464 5.42854781 17.3570662 +C 7.12295872 4.63849018 16.28714958 +H 7.43917934 6.43998338 17.48096061 +H 8.91817689 5.52396958 17.15549782 +H 7.72670362 4.93206395 18.3312273 +H 6.07043418 4.51075735 16.58612113 +H 7.50138642 3.35130835 16.16314211 +N 7.66812435 2.09302664 15.90643092 +C 7.66376385 1.30648765 17.14923431 +H 8.04423747 0.2899693 16.99607249 +H 8.31382477 1.78149363 17.89656412 +H 6.65503608 1.22434363 17.57296444 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 162, +label = "O=C(O)O[Pt] + C=C[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.92788e-15,'m^2/(molecule*s)'), n=0.683169, Ea=(114.789,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02707, dn = +|- 0.00344107, dEa = +|- 0.0216718 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05021162 1.52560974 12.22152601 +Cu 2.61368938 1.50290822 12.22181 +Cu 5.19884847 1.52427077 12.21896764 +Cu 1.30459881 3.73105447 12.25823701 +Cu 3.92031531 3.75040473 12.22397535 +Cu 6.46992318 3.73367191 12.28030009 +Cu 2.60429344 5.94587145 12.18254921 +Cu 5.2050035 5.95688552 12.18850491 +Cu 7.75670482 5.95757805 12.20149143 +Cu 0.0468498 -0.00072094 14.19205243 +Cu 2.67559324 0.06028553 14.30215483 +Cu 5.22433048 0.03688582 14.27956293 +Cu 1.36073373 2.26429346 14.35164648 +Cu 3.94249745 2.27976454 14.29321883 +Cu 6.49465648 2.23932656 14.42295152 +Cu 2.6327065 4.47957159 14.30608817 +Cu 5.20979043 4.49155416 14.45341001 +Cu 7.76713919 4.49536986 14.44200793 +O 7.85911303 0.14735113 18.16814375 +O 9.05271587 1.19171391 16.59553128 +O 6.85256191 1.67930966 16.82170957 +C 7.86929899 1.06007501 17.15917978 +H 6.9428001 0.07761728 18.48297144 +C 2.8647657 -1.63777882 17.0651502 +C 2.50609015 -1.16157101 15.85155516 +H 3.0381137 -0.95864573 17.90421336 +H 2.95573862 -2.69488594 17.30274979 +H 1.90696771 0.20846643 16.27840232 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 163, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0110962,'m^2/(molecule*s)'), n=-1.84333, Ea=(19.3653,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05978, dn = +|- 0.00748003, dEa = +|- 0.047109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04979638 1.50962686 12.22702594 +Cu 2.56620829 1.48701649 12.235734 +Cu 5.12352028 1.48646179 12.23160779 +Cu 1.25902496 3.71956121 12.20138791 +Cu 3.83658186 3.72311702 12.20268566 +Cu 6.38970114 3.72303477 12.2268491 +Cu 2.53695551 5.95181288 12.21381535 +Cu 5.12506705 5.93356181 12.24873775 +Cu 7.6804516 5.94506896 12.20361556 +Cu -0.05747126 0.01616185 14.30182004 +Cu 2.47498573 0.01832402 14.38733535 +Cu 5.12517569 -0.04758284 14.33736061 +Cu 1.23236635 2.23779281 14.29715648 +Cu 3.81156912 2.28130668 14.33466413 +Cu 6.36407616 2.24250581 14.44101854 +Cu 2.50803766 4.45175076 14.28735441 +Cu 5.08630673 4.45364283 14.42141688 +Cu 7.66268455 4.4112119 14.29875092 +C 5.05275712 3.85641108 17.23625316 +C 6.26597171 2.98736842 17.17553408 +C 5.24948259 2.98780206 15.98953984 +H 4.23953365 3.57631425 17.90459338 +H 5.19779508 4.93201774 17.17464904 +H 7.2305939 3.46788624 17.05290787 +H 6.29735302 2.08933348 17.78899319 +N 7.86527688 7.4093177 16.84728215 +N 7.69010131 6.66302092 15.79746441 +H 7.02291266 7.55156313 17.41979091 +H 8.41475436 8.38125632 16.55997384 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 164, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.54738e-11,'m^2/(molecule*s)'), n=0.369396, Ea=(116.486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0652, dn = +|- 0.00813745, dEa = +|- 0.0512495 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01362123 1.47758798 12.22276016 +Cu 2.57701657 1.47858524 12.20564471 +Cu 5.14153028 1.48076539 12.21202988 +Cu 1.28622476 3.68412223 12.20027069 +Cu 3.8671283 3.70268036 12.22215329 +Cu 6.41149948 3.69725297 12.23713839 +Cu 2.57266546 5.92113377 12.19977401 +Cu 5.13633317 5.88398384 12.21849859 +Cu 7.70911678 5.92013627 12.19358073 +Cu -0.00160276 -0.06445809 14.29055079 +Cu 2.57534672 -0.05449286 14.24985422 +Cu 5.14150809 -0.07511191 14.28729729 +Cu 1.2805726 2.15909283 14.31190938 +Cu 3.82542825 2.18586028 14.34854641 +Cu 6.44219459 2.15731139 14.42403024 +Cu 2.56239067 4.39455472 14.30931389 +Cu 5.14211757 4.4028442 14.732233 +Cu 7.74243982 4.39644498 14.29190783 +C 4.90130712 2.13256068 17.11983913 +C 5.48914221 4.74294949 16.80079691 +C 5.11802635 2.79306568 15.78488029 +H 4.07404394 2.5818759 17.68167749 +H 5.79405087 2.17341514 17.75587049 +H 4.66405172 1.07513102 16.96898664 +H 6.31735655 4.26912754 17.31687877 +H 4.56899295 4.72953052 17.3781959 +H 5.76313237 5.77375154 16.56093712 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 165, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.71518e-07,'m^2/(molecule*s)'), n=-1.07541, Ea=(94.4657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03929, dn = +|- 0.0049653, dEa = +|- 0.0312713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00684491 1.49911311 12.16377875 +Cu 2.58069372 1.49365823 12.16397152 +Cu 5.15067487 1.49830487 12.16074347 +Cu 1.29386535 3.71648398 12.15750043 +Cu 3.89108126 3.72600542 12.20550173 +Cu 6.41015859 3.73107999 12.20509759 +Cu 2.58188408 5.93960313 12.14443303 +Cu 5.15542086 5.90946494 12.20243125 +Cu 7.71730876 5.94247574 12.1509118 +Cu 0.02591966 0.00834182 14.20354052 +Cu 2.59326102 -0.00424747 14.23606521 +Cu 5.16360919 0.00845448 14.22518532 +Cu 1.30955546 2.23021975 14.24976189 +Cu 3.87935083 2.23401322 14.24821553 +Cu 6.43388033 2.26050592 14.26310361 +Cu 2.59682754 4.45508955 14.22059196 +Cu 5.15413456 4.45053298 15.06525467 +Cu 7.72028576 4.46246843 14.22788021 +O 5.28249419 2.60512116 17.28100279 +C 7.1469288 4.15179785 17.40503427 +C 7.19404922 4.23085502 18.9384497 +C 5.81228529 3.617493 16.83768967 +H 7.37330434 5.12368329 16.93438834 +H 7.90708723 3.44066227 17.03853255 +H 7.06736864 3.23727434 19.39650956 +H 8.16388736 4.63990293 19.26177075 +H 6.41491584 4.89283692 19.35056535 +O -1.16756586 -1.06650687 18.59679434 +C -0.69795512 -1.83699337 17.45306798 +C 0.61253772 -1.29299295 16.91572862 +H -1.46424935 -1.83852271 16.64597589 +H -0.59090832 -2.86771611 17.82487017 +H 0.46869561 -0.35115676 16.34055037 +H 1.32991023 -1.03876381 17.71322798 +H -1.34080039 -0.16168046 18.27112494 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 166, +label = "CC[Pt] + O=C=C[Pt] <=> CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07727e-17,'m^2/(molecule*s)'), n=1.66144, Ea=(125.041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01692, dn = +|- 0.00216195, dEa = +|- 0.0136159 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01547399 1.47920588 12.22817512 +Cu 2.56168583 1.47816859 12.22177024 +Cu 5.14352753 1.46480466 12.19129777 +Cu 1.27455717 3.68121553 12.27850662 +Cu 3.86665 3.70025609 12.21717773 +Cu 6.42623206 3.69255597 12.22051236 +Cu 2.57453644 5.91270184 12.19307827 +Cu 5.14740343 5.90995995 12.2166914 +Cu 7.71542134 5.88577111 12.2116952 +Cu 0.0409894 -0.0480321 14.28851024 +Cu 2.62485761 -0.03091003 14.27793643 +Cu 5.18145728 -0.05127482 14.29296342 +Cu 1.37453015 2.16283975 14.4700567 +Cu 3.90853205 2.18708053 14.27853175 +Cu 6.4323978 2.15643592 14.28150916 +Cu 2.63412872 4.43740886 14.29365732 +Cu 5.20787993 4.41094378 14.4495644 +Cu 7.72061138 4.39911035 14.41831624 +C 6.46870626 4.91888373 17.23168782 +C 6.66804503 3.9012827 16.10309379 +H 5.41336861 5.06010562 17.48844957 +H 6.89887896 5.89509636 16.99578323 +H 6.96579826 4.54998135 18.14095105 +H 6.13939022 2.97547073 16.39288857 +H 7.96213647 3.20230193 16.35971451 +O 3.17296354 3.25410015 17.74294952 +C 1.16306977 2.27449587 16.63402152 +C 2.2365485 2.71526161 17.2749486 +H 0.67553769 1.38141212 17.0126267 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 167, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96701e-13,'m^2/(molecule*s)'), n=2.21784, Ea=(228.522,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.22235, dn = +|- 0.0258673, dEa = +|- 0.162912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00507695 1.48097489 12.22197 +Cu 2.58748549 1.49865327 12.24266485 +Cu 5.13621732 1.48684123 12.1875098 +Cu 1.28268634 3.68709952 12.21760564 +Cu 3.85366656 3.71563369 12.18598112 +Cu 6.42912878 3.71322775 12.18444111 +Cu 2.58647527 5.94868125 12.20598422 +Cu 5.13725074 5.94281328 12.2193845 +Cu 7.68248391 5.94732159 12.21825777 +Cu -0.03072734 -0.01525012 14.39842616 +Cu 2.6528165 0.0181256 14.37034918 +Cu 5.15801301 0.00267747 14.27454203 +Cu 1.34025791 2.29601667 14.37469643 +Cu 3.93784089 2.294932 14.35521603 +Cu 6.48804099 2.20414517 14.30055491 +Cu 2.57262204 4.48788994 14.27275434 +Cu 5.16275232 4.50866042 14.29986355 +Cu 7.75625835 4.47817734 14.28369198 +C 5.27652135 3.04849855 16.96746748 +C 2.6237941 1.54771859 17.85480348 +C 5.29104999 3.03701977 15.62365781 +H 5.73866495 2.25993831 17.55630344 +H 4.82328477 3.86159214 17.53394942 +H 2.33002077 1.37180976 18.87796137 +H 3.25724604 0.83831093 17.3453498 +H 2.32515286 2.45232578 17.34871106 +O 1.31569035 0.76091024 15.54882989 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 168, +label = "C=CC[Pt] + C=C=C[Pt] <=> C=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00577138,'m^2/(molecule*s)'), n=-1.3138, Ea=(184.761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02359, dn = +|- 0.00300371, dEa = +|- 0.0189173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01929574 1.50747024 12.22047916 +Cu 2.55885733 1.50073106 12.19448926 +Cu 5.15404244 1.50946896 12.22893776 +Cu 1.27980866 3.71858993 12.1962667 +Cu 3.87237553 3.7383843 12.22491561 +Cu 6.40195766 3.72481846 12.25714374 +Cu 2.56776212 5.95933383 12.21771991 +Cu 5.13236605 5.94255624 12.23078006 +Cu 7.70441449 5.95289296 12.19609784 +Cu -0.01072234 0.07703864 14.31506709 +Cu 2.57412185 0.08077691 14.28746532 +Cu 5.11918315 0.05619257 14.32407941 +Cu 1.28187303 2.29189266 14.3075271 +Cu 3.82837639 2.28835784 14.26610428 +Cu 6.42727042 2.2901646 14.42677192 +Cu 2.55474285 4.51185313 14.29225754 +Cu 5.1247362 4.57234727 14.46139208 +Cu 7.72364565 4.53506113 14.26956052 +C 6.09329625 1.48014347 17.28111839 +C 6.61205891 2.50403006 16.40672522 +C 4.79460217 1.07420176 17.35892755 +H 6.79302609 1.01523009 17.97849566 +H 7.56602868 2.90426684 16.77033849 +H 5.76962952 3.67688194 16.4311385 +H 4.48130837 0.32126875 18.07299774 +H 4.01064774 1.5570987 16.78367998 +C 2.76645157 4.45470297 17.79863105 +C 3.95431715 4.68728711 17.28009836 +C 5.1433699 4.80655597 16.74035356 +H 2.65861932 3.83118873 18.68162389 +H 1.86632719 4.89962297 17.387311 +H 5.83013004 5.57923969 17.08178825 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 169, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96762e-20,'m^2/(molecule*s)'), n=2.5927, Ea=(125.185,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01607, dn = +|- 0.00205398, dEa = +|- 0.0129359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03009904 1.48578875 12.22262475 +Cu 2.55931531 1.47607201 12.19900651 +Cu 5.14090052 1.49385972 12.24417951 +Cu 1.25461047 3.73097556 12.17801644 +Cu 3.84141261 3.71749951 12.20638634 +Cu 6.40659813 3.69821397 12.23961102 +Cu 2.5713005 5.95563292 12.23342201 +Cu 5.12871599 5.93699866 12.21331715 +Cu 7.66745629 5.95463811 12.21893987 +Cu -0.01041482 -0.0317246 14.36274264 +Cu 2.49093924 -0.0019003 14.44824015 +Cu 5.07419036 0.01492708 14.30337693 +Cu 1.26638927 2.2911807 14.20471769 +Cu 3.80124747 2.24030939 14.29706503 +Cu 6.37617207 2.249472 14.61472964 +Cu 2.5062198 4.4689769 14.29466064 +Cu 5.08572623 4.42535613 14.30885946 +Cu 7.65838371 4.48611999 14.30148022 +C 5.06313693 0.92959418 17.81086626 +C 6.04827802 2.05213119 17.73072497 +C 6.91309718 2.29862998 16.71042085 +H 5.19702333 0.2066082 17.00224659 +H 5.14958722 0.40435711 18.76831072 +H 4.03137839 1.30429737 17.75483451 +H 6.06791923 2.70976227 18.60374505 +H 7.61093653 3.11948898 16.8904133 +C 0.84297364 -0.73688158 17.28724166 +C 0.96958322 0.26171108 16.13937913 +H 0.14100737 -1.54661053 17.071289 +H 0.48404695 -0.21382777 18.18642903 +H 1.80432626 -1.19144569 17.55168969 +H 1.72039595 1.01732662 16.42185217 +H -0.11240485 1.2144498 16.25679552 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 170, +label = "[Pt]CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.63383e-16,'m^2/(molecule*s)'), n=1.29889, Ea=(67.7417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01033, dn = +|- 0.00132413, dEa = +|- 0.00833934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0500989 1.51694538 12.21701964 +Cu 2.50823308 1.51951033 12.21932534 +Cu 5.11265047 1.50913441 12.23142852 +Cu 1.23509494 3.72304439 12.20863666 +Cu 3.81641947 3.72918917 12.21135948 +Cu 6.3668116 3.72615289 12.24205622 +Cu 2.53250147 5.96139188 12.20527154 +Cu 5.08027721 5.96493801 12.21513054 +Cu 7.65736426 5.95903357 12.18855652 +Cu -0.08776907 0.04557734 14.30783326 +Cu 2.53053239 0.03265987 14.28130031 +Cu 5.05353749 0.012578 14.29278867 +Cu 1.20731502 2.25608265 14.42604489 +Cu 3.78999083 2.25905959 14.30604912 +Cu 6.36745337 2.26235461 14.43909795 +Cu 2.49225886 4.46946647 14.26561962 +Cu 5.06545923 4.49226983 14.33935765 +Cu 7.64535572 4.49652204 14.29745768 +C 8.23392678 1.9719651 17.16652593 +C 6.74791591 1.96607639 16.98728749 +C 7.66427267 1.3105046 15.90365134 +H 8.74165223 2.92790411 17.10053023 +H 8.67923739 1.30015396 17.89463965 +H 6.1440134 1.27624714 17.56380914 +H 6.26701081 2.92775389 16.8269492 +H 7.90177108 -0.11388284 16.36249896 +O 2.72957 5.56142478 18.20473114 +O 4.4288538 5.49846936 16.74708696 +O 3.65505025 3.56176064 17.61693738 +C 3.63141608 4.78082048 17.51482686 +H 2.19936501 4.95265454 18.74297792 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 171, +label = "CC[Pt] + NC=[Pt] <=> CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15504e-15,'m^2/(molecule*s)'), n=1.50999, Ea=(103.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.012, dn = +|- 0.00153694, dEa = +|- 0.00967959 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00160321 1.48366513 12.22147038 +Cu 2.53951997 1.48939006 12.22238533 +Cu 5.14932367 1.49828061 12.24707482 +Cu 1.27647825 3.69094392 12.20528767 +Cu 3.86033296 3.70800943 12.24161807 +Cu 6.39703786 3.70205846 12.231678 +Cu 2.55921247 5.93332224 12.20588444 +Cu 5.12715586 5.92037598 12.22781158 +Cu 7.68623534 5.94310926 12.18706165 +Cu -0.05357208 -0.05171132 14.29244893 +Cu 2.51365638 -0.00383888 14.31829401 +Cu 5.07952901 -0.01947894 14.30651237 +Cu 1.21647431 2.19759347 14.51924418 +Cu 3.78779087 2.19010324 14.31026368 +Cu 6.43481487 2.17066318 14.39727096 +Cu 2.51101893 4.42210262 14.29907021 +Cu 5.07149865 4.45372999 14.51596564 +Cu 7.67431998 4.48663703 14.22632755 +C 7.29748754 1.47229696 17.30663224 +C 7.45397023 2.47747596 16.16699911 +H 6.24223516 1.19903538 17.44172913 +H 7.66791669 1.8652537 18.2600672 +H 7.82365399 0.53350598 17.10536611 +H 8.04212831 3.34293485 16.49816307 +H 6.11657655 3.42020558 16.30156517 +N 4.36420394 3.95326935 17.47142736 +C 5.38559702 4.30677119 16.62578329 +H 4.19488549 4.43206362 18.3424607 +H 3.63512461 3.33090246 17.15593246 +H 5.99403847 5.10000717 17.06717465 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 172, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.69033e-07,'m^2/(molecule*s)'), n=0.473469, Ea=(154.845,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01306, dn = +|- 0.00167215, dEa = +|- 0.0105311 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00673228 1.49294812 12.19785248 +Cu 2.54230973 1.48714573 12.23368467 +Cu 5.1424907 1.48027921 12.2284186 +Cu 1.28105942 3.70873936 12.20635826 +Cu 3.86182528 3.70659902 12.21789368 +Cu 6.40680851 3.71186356 12.23548607 +Cu 2.56213685 5.92831363 12.1930338 +Cu 5.14946285 5.92918862 12.19403244 +Cu 7.73976761 5.91944422 12.27166501 +Cu 0.03689978 0.04610088 14.23057128 +Cu 2.60798181 -0.02369866 14.30877678 +Cu 5.10854275 0.03651378 14.51754294 +Cu 1.27581753 2.23901506 14.37519228 +Cu 3.7916887 2.21221657 14.30606524 +Cu 6.33562187 2.2741501 14.34427609 +Cu 2.51347511 4.42479033 14.29293176 +Cu 5.11851212 4.4691929 14.45935524 +Cu 7.67531213 4.41282458 14.3827955 +C 6.98081689 1.82849273 16.50813266 +C 7.85123322 2.789077 15.96328524 +C 6.47632519 0.68690507 15.81568772 +H 6.59815337 1.98212141 17.52465435 +H 8.08397525 3.60719049 16.65365724 +N 3.73315841 5.22590983 15.51928248 +H 3.00449447 6.14371252 16.15384532 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 173, +label = "NC[Pt] + vacantX <=> N[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.87781e-08,'m^2/(molecule*s)'), n=0.600369, Ea=(116.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07619, dn = +|- 0.00946038, dEa = +|- 0.0595812 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03017351 1.49742062 12.20682993 +Cu 2.56326881 1.47310877 12.18382945 +Cu 5.14229777 1.48400094 12.26240509 +Cu 1.26715432 3.7170222 12.20221579 +Cu 3.8483895 3.7155444 12.1884031 +Cu 6.42229812 3.70107857 12.24484386 +Cu 2.54243093 5.94626483 12.20203773 +Cu 5.14967297 5.93150062 12.18647437 +Cu 7.72321811 5.91992895 12.33891424 +Cu -0.01326001 -0.01369023 14.23304501 +Cu 2.51760261 0.03083788 14.33837261 +Cu 5.08364359 0.04094492 14.53915401 +Cu 1.24952403 2.22402515 14.25716042 +Cu 3.7372639 2.28637 14.24954519 +Cu 6.37636337 2.26677437 14.43559748 +Cu 2.49517717 4.49238309 14.3027228 +Cu 5.05232123 4.49194652 14.27919059 +Cu 7.63790794 4.44697795 14.54019509 +N 5.86393408 1.35950434 16.17784751 +C 6.94700227 3.25827171 16.12137937 +H 6.20063949 3.74477335 16.75157109 +H 7.746088 2.86023997 16.74870556 +H 6.53846489 0.87096885 16.76259226 +H 5.10952078 1.6899396 16.77566567 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 174, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.24035e-19,'m^2/(molecule*s)'), n=2.40597, Ea=(104.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01403, dn = +|- 0.001795, dEa = +|- 0.0113049 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00382118 1.41943527 12.20574135 +Cu 2.57009304 1.41371695 12.20373875 +Cu 5.13571982 1.41423041 12.19991618 +Cu 1.27056963 3.64806469 12.25048679 +Cu 3.85565127 3.64033856 12.21321614 +Cu 6.43345622 3.64838554 12.23176714 +Cu 2.5688081 5.86138832 12.21029798 +Cu 5.14274565 5.86245805 12.21280312 +Cu 7.70656211 5.84942187 12.24176023 +Cu 6.248e-05 -0.10392916 14.31663333 +Cu 2.56674639 -0.10632293 14.32785877 +Cu 5.14179567 -0.11021526 14.31227131 +Cu 1.29985049 2.08678521 14.31616014 +Cu 3.85273883 2.1127246 14.30923812 +Cu 6.41092349 2.08705634 14.28094519 +Cu 2.57875061 4.35222238 14.31589901 +Cu 5.12900183 4.35117021 14.32334122 +Cu 7.69377195 4.31252004 14.57025145 +C 7.78193485 4.95920743 17.57291709 +C 7.43852374 3.93617868 16.51192631 +H 6.97714165 5.70500545 17.61039457 +H 8.70815257 5.49609751 17.35654564 +H 7.84462703 4.5223917 18.57706179 +H 6.57224541 3.33832153 16.82898835 +H 8.3708343 2.92494983 16.65810948 +O 2.22170829 2.15221054 17.92144827 +C 1.21946941 1.96640878 17.29257972 +H 0.56366704 1.07741658 17.34106887 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 175, +label = "CC(O)[Pt] + O=C(O)O[Pt] <=> CC(O)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.88319e-09,'m^2/(molecule*s)'), n=-0.581049, Ea=(112.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00907, dn = +|- 0.00116269, dEa = +|- 0.00732257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0032884 1.48326783 12.25389521 +Cu 2.57942133 1.47423586 12.20847847 +Cu 5.16063847 1.48157187 12.22619481 +Cu 1.29255915 3.6940969 12.1996548 +Cu 3.86257029 3.69979211 12.20063822 +Cu 6.43375854 3.68591499 12.21648988 +Cu 2.58283348 5.93084592 12.20827326 +Cu 5.14785541 5.92751155 12.20537662 +Cu 7.71994423 5.9272921 12.1909737 +Cu 0.05758047 -0.05070062 14.30843518 +Cu 2.63639064 -0.04497652 14.29340123 +Cu 5.18980417 -0.04141553 14.28989499 +Cu 1.3542258 2.20506234 14.29879094 +Cu 3.91465478 2.19336205 14.30740997 +Cu 6.45000241 2.18412804 14.63442092 +Cu 2.62168718 4.41501594 14.30303045 +Cu 5.19117441 4.40852603 14.29038539 +Cu 7.76819866 4.41854932 14.28008183 +O 6.16205706 3.42434508 17.32614467 +C 5.3647621 1.26394582 17.53882249 +C 6.24640948 2.20025599 16.77076537 +H 4.34821529 1.65388645 17.6373534 +H 5.78589226 1.17215876 18.54942693 +H 5.33328208 0.27532813 17.08088819 +H 7.53983443 1.61085623 16.64150425 +H 6.76045533 4.05198372 16.8791548 +O 9.99758836 -0.21046783 17.85687496 +O 8.52815686 0.95713415 16.68220229 +O 8.49634056 1.10926925 18.95730096 +C 8.94461857 0.67367745 17.91130749 +H 10.24223207 -0.38170234 18.78155445 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 176, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000156362,'m^2/(molecule*s)'), n=-0.530284, Ea=(79.9279,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01287, dn = +|- 0.00164785, dEa = +|- 0.0103781 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02961282 1.49043641 12.23604548 +Cu 2.52687624 1.50432876 12.19632506 +Cu 5.112688 1.50264985 12.20502208 +Cu 1.23870136 3.73539138 12.19239481 +Cu 3.8313623 3.73722995 12.22945379 +Cu 6.37213539 3.7409275 12.22359923 +Cu 2.55302108 5.95720578 12.23390671 +Cu 5.08475554 5.95059796 12.28777746 +Cu 7.66674575 5.95353608 12.19685016 +Cu -0.05822353 0.06206098 14.45494511 +Cu 2.55137074 0.05664835 14.29965746 +Cu 5.07195486 0.03716693 14.2950591 +Cu 1.2552385 2.28991811 14.29910236 +Cu 3.79433779 2.25430534 14.28669362 +Cu 6.36772398 2.26998396 14.29869328 +Cu 2.49677058 4.47837249 14.28968193 +Cu 5.09766611 4.45627186 14.51018553 +Cu 7.65441107 4.49137327 14.30969005 +N 4.57032693 3.35851607 17.36894727 +C 5.17313007 4.37909727 16.71980893 +H 6.19513775 4.5142885 17.08408464 +H 4.50366255 5.48999482 16.59233357 +H 3.63947037 3.06853984 17.09610224 +H 5.07509613 2.70235545 17.9490798 +N 0.01459168 0.01851307 16.47575063 +H -0.888892 -0.00161257 16.94951741 +H 0.55555426 0.76836604 16.90657358 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 177, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92705e-07,'m^2/(molecule*s)'), n=0.514386, Ea=(72.6293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00987, dn = +|- 0.00126564, dEa = +|- 0.00797096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00825149 1.47710934 12.2834399 +Cu 2.56571659 1.46905325 12.21073195 +Cu 5.15466192 1.47383052 12.22841362 +Cu 1.28604079 3.66142664 12.20982013 +Cu 3.85427188 3.69579605 12.20341935 +Cu 6.4269665 3.68257843 12.20949051 +Cu 2.58687711 5.93471959 12.22326266 +Cu 5.13585523 5.92682321 12.20971498 +Cu 7.70271114 5.93001076 12.19605756 +Cu -0.00821711 -0.13096534 14.38738963 +Cu 2.57957337 -0.06218069 14.33585745 +Cu 5.12914435 -0.06475801 14.29148715 +Cu 1.35583558 2.23307915 14.39031032 +Cu 3.87144479 2.17238036 14.29604931 +Cu 6.3598005 2.20629568 14.49801109 +Cu 2.57478172 4.39476187 14.29657425 +Cu 5.14384534 4.38264163 14.29036081 +Cu 7.72322782 4.41376928 14.25285151 +O 6.73945957 3.31451642 17.31148846 +C 5.62567773 1.2755526 17.49835093 +C 6.53089723 2.13644753 16.66255357 +H 4.6075562 1.68029235 17.50852469 +H 5.97701632 1.25797763 18.53741394 +H 5.58943979 0.25763136 17.10787274 +H 7.61655146 1.53259767 16.25613491 +H 7.34485328 3.86650217 16.77891414 +N 8.68007569 0.87495152 15.76744424 +H 9.24845111 0.53426144 16.54734359 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 178, +label = "CC(C)[Pt] + CCO[Pt] <=> CC(C)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5034e-13,'m^2/(molecule*s)'), n=1.67364, Ea=(125.567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02485, dn = +|- 0.00316207, dEa = +|- 0.0199146 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01925691 1.41089885 12.2524309 +Cu 2.57006657 1.41361868 12.1917941 +Cu 5.16527185 1.41351369 12.2603128 +Cu 1.27400352 3.63835591 12.19413811 +Cu 3.86834813 3.63315527 12.19325271 +Cu 6.42593731 3.62724186 12.21606593 +Cu 2.56791253 5.87317823 12.21618739 +Cu 5.13282447 5.87384166 12.21951155 +Cu 7.71596651 5.86720664 12.22629565 +Cu 0.0082462 -0.14500136 14.35345234 +Cu 2.56811654 -0.10938252 14.31615468 +Cu 5.11765202 -0.14507604 14.36221803 +Cu 1.30340059 2.10067021 14.28132159 +Cu 3.84825648 2.10044929 14.29067917 +Cu 6.45249287 2.18644781 14.54559193 +Cu 2.57254517 4.29282775 14.23930277 +Cu 5.14183648 4.34424085 14.2876789 +Cu 7.70508092 4.33308775 14.32597702 +C 7.90963374 2.50995469 17.30690175 +C 5.4919381 3.09262162 17.31353465 +C 6.60986542 2.43599553 16.52857446 +H 7.76716777 2.03981837 18.29624208 +H 8.21909848 3.53998264 17.51575957 +H 8.74383078 1.99711328 16.81904406 +H 5.4667594 2.68851748 18.33871366 +H 5.65088149 4.17518382 17.43113403 +H 4.50466755 2.94386945 16.87097732 +H 6.42862298 0.9394895 16.40469818 +O 6.41168037 -0.1788191 16.27411568 +C 6.54876122 -0.97129318 17.47847856 +C 5.43118827 -0.68787523 18.47124044 +H 6.53442084 -2.01910253 17.16891749 +H 7.53285423 -0.76843467 17.91936237 +H 5.50213395 0.32430585 18.87376886 +H 4.45527949 -0.79218825 17.98834286 +H 5.48071059 -1.38948307 19.30859629 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 179, +label = "C=C(C)[Pt] + CN[Pt] <=> CN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54651e-16,'m^2/(molecule*s)'), n=2.4465, Ea=(85.1076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02598, dn = +|- 0.00330507, dEa = +|- 0.0208153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00086087 1.45184092 12.21301422 +Cu 2.56514481 1.45020178 12.19657648 +Cu 5.13962305 1.46088453 12.19775449 +Cu 1.28384683 3.67681686 12.19813943 +Cu 3.8657422 3.70155901 12.22758687 +Cu 6.41462633 3.69546885 12.22406954 +Cu 2.58792788 5.9258429 12.22866295 +Cu 5.13837075 5.89499929 12.29124661 +Cu 7.68746026 5.92449316 12.22958165 +Cu -0.06453864 -0.03773811 14.4233139 +Cu 2.62924976 -0.02140238 14.40465663 +Cu 5.13802371 -0.06545151 14.30594624 +Cu 1.2848996 2.16429949 14.29776705 +Cu 3.85486493 2.15642435 14.27129152 +Cu 6.41505535 2.15575888 14.30166244 +Cu 2.56108311 4.38090398 14.29468757 +Cu 5.14465347 4.30164619 14.46500029 +Cu 7.73026143 4.38085296 14.28079638 +C 4.29725097 3.58567899 17.45883292 +C 6.71488847 4.03799233 17.15838397 +C 5.45371785 4.19075235 16.69169412 +H 4.58474907 3.3006197 18.47814863 +H 3.9108791 2.6911362 16.95905365 +H 3.45828175 4.28751412 17.52117915 +H 6.9476825 3.43744728 18.03970694 +H 7.56440455 4.54943504 16.70573136 +N 1.28165982 0.06128401 15.83610092 +C 1.27821904 0.78452578 17.11643361 +H 1.40172454 1.86597022 16.99585396 +H 0.33506598 0.62174251 17.65430528 +H 2.09998107 0.43216309 17.75490594 +H 1.40280225 -1.24656245 16.16794594 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 180, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97304e-13,'m^2/(molecule*s)'), n=1.54798, Ea=(111.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01217, dn = +|- 0.00155845, dEa = +|- 0.00981507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04962915 1.49886187 12.23781082 +Cu 2.52743524 1.50328463 12.19136917 +Cu 5.1269779 1.51235369 12.23904209 +Cu 1.23050161 3.74025122 12.19974918 +Cu 3.81887973 3.73051064 12.20165973 +Cu 6.38766375 3.73156479 12.21267971 +Cu 2.53591201 5.96471749 12.23279745 +Cu 5.08237065 5.97008795 12.2323508 +Cu 7.67260826 5.94196097 12.22327682 +Cu -0.06338311 0.00362255 14.48668536 +Cu 2.52156994 0.04164094 14.30144354 +Cu 5.06499737 0.03489282 14.30666817 +Cu 1.26897608 2.26204813 14.25287202 +Cu 3.79065978 2.25809222 14.30072806 +Cu 6.3601121 2.31814988 14.38894698 +Cu 2.50719174 4.47155152 14.28446915 +Cu 5.06326136 4.49310856 14.28312615 +Cu 7.63558385 4.4795219 14.43449251 +C 6.27566975 3.83539991 17.19959676 +C 7.14301987 3.14036011 16.14100986 +H 5.20816054 3.75815485 16.97452229 +H 6.51348703 4.89670383 17.32995399 +H 6.43544288 3.35408058 18.17659518 +H 8.20109549 3.25637695 16.43659368 +H 7.18086075 1.7515333 16.35869896 +N 7.34032927 0.45590185 16.41778564 +C 7.03394878 -0.18192962 17.47267202 +H 6.84729222 0.34229974 18.41782509 +H 6.9379758 -1.27299275 17.4992703 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 181, +label = "OC[Pt] + O=C=C=[Pt] <=> OC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.10526e-19,'m^2/(molecule*s)'), n=2.67029, Ea=(111.122,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01669, dn = +|- 0.00213204, dEa = +|- 0.0134276 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00855401 1.48050053 12.22818362 +Cu 2.57011388 1.43828537 12.2151608 +Cu 5.14669192 1.4767751 12.22524665 +Cu 1.26985292 3.69874145 12.22265544 +Cu 3.87179342 3.69946624 12.22940376 +Cu 6.42162126 3.68228613 12.2647341 +Cu 2.56794313 5.91751864 12.2042459 +Cu 5.14105105 5.91729609 12.20622946 +Cu 7.70631192 5.91836325 12.20667407 +Cu -0.02118368 -0.05079448 14.29092421 +Cu 2.56773853 -0.05565068 14.37602962 +Cu 5.1568998 -0.04879133 14.3070471 +Cu 1.30361818 2.16453798 14.29929856 +Cu 3.84498203 2.16294704 14.29937673 +Cu 6.41807455 2.12768131 14.44987375 +Cu 2.5726909 4.38721333 14.30328 +Cu 5.08483207 4.44861191 14.37963694 +Cu 7.76953092 4.42904331 14.35216551 +O 7.19679395 1.67970022 17.25182584 +C 6.23114451 2.24623592 16.4768105 +H 5.24583354 2.19500459 16.96745676 +H 6.42518474 3.69697156 16.20830464 +H 6.84223376 1.34064031 18.09127655 +O 6.78612351 6.3993017 17.88206924 +C 6.61577518 5.73576159 16.91764431 +C 6.44613735 4.94216326 15.876781 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 182, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42607e-19,'m^2/(molecule*s)'), n=2.54412, Ea=(117.215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01182, dn = +|- 0.00151332, dEa = +|- 0.00953085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00331807 1.41484832 12.2008272 +Cu 2.57814022 1.43104708 12.21867622 +Cu 5.1376321 1.4161607 12.21631997 +Cu 1.2862666 3.66034274 12.20773472 +Cu 3.85612326 3.66275632 12.2076932 +Cu 6.41879497 3.68123675 12.1738198 +Cu 2.57481041 5.88451974 12.23808047 +Cu 5.11665091 5.8724698 12.29122523 +Cu 7.7139793 5.89585108 12.23293627 +Cu 0.00277335 -0.06869548 14.5316725 +Cu 2.55871985 -0.06325457 14.33164165 +Cu 5.09627547 -0.16508603 14.41823237 +Cu 1.30575839 2.14873764 14.29291586 +Cu 3.85272362 2.14114867 14.36509732 +Cu 6.4796817 2.19149352 14.22647195 +Cu 2.56278805 4.35163837 14.31800588 +Cu 5.15360343 4.3963071 14.43857326 +Cu 7.70368154 4.36493364 14.30558624 +C 5.58770695 2.26344021 16.80105673 +C 5.66125456 2.61811213 18.10621971 +C 5.1992355 2.86050361 15.62492331 +H 5.9630707 1.11805018 16.50962493 +H 5.32719342 3.59543468 18.44070632 +H 6.04146687 1.93720436 18.85747947 +N 10.20151609 6.46842471 15.92945114 +C 10.30257542 5.63290185 17.1367721 +H 10.58366687 4.59424144 16.92790089 +H 11.07071998 6.03986561 17.80921688 +H 9.34763224 5.61724056 17.6768797 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 183, +label = "NC[Pt] + O=C(O)[Pt] <=> NCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5468e-11,'m^2/(molecule*s)'), n=1.02391, Ea=(86.2553,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00625, dn = +|- 0.000803297, dEa = +|- 0.00505914 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0432977 1.50685745 12.20403037 +Cu 2.56015242 1.48259739 12.1821891 +Cu 5.13045369 1.49756375 12.24755982 +Cu 1.2404392 3.73629278 12.20610297 +Cu 3.83916971 3.71781811 12.17768426 +Cu 6.42410222 3.71512112 12.29207788 +Cu 2.52993352 5.95289714 12.20389624 +Cu 5.12226557 5.94543074 12.18455756 +Cu 7.69208108 5.92826899 12.24847279 +Cu -0.05929086 0.033529 14.26487783 +Cu 2.50031033 0.02856106 14.29619664 +Cu 5.0887636 0.03156334 14.34327401 +Cu 1.24297363 2.24998514 14.21543416 +Cu 3.77743534 2.26774711 14.28295887 +Cu 6.35045469 2.26067088 14.43079105 +Cu 2.52454115 4.4712424 14.25806451 +Cu 5.03639057 4.50302054 14.26902919 +Cu 7.65512743 4.5007057 14.67226244 +N 6.53518237 2.61111797 16.57647046 +C 7.72781553 3.41116406 16.83128684 +H 7.78791805 3.82963045 17.8337169 +H 8.63663562 2.8681077 16.57728279 +H 5.7055786 3.07855054 16.93577918 +H 6.5753333 1.68463037 17.00287968 +O 6.40648197 5.80655239 17.01268649 +O 8.64719697 6.13835893 16.78309347 +C 7.63089865 5.54799619 16.37823949 +H 6.59681242 6.46359232 17.71054133 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 184, +label = "CN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10867e-19,'m^2/(molecule*s)'), n=2.73761, Ea=(102.188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02528, dn = +|- 0.00321673, dEa = +|- 0.0202589 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00183654 1.41944091 12.20544099 +Cu 2.57921312 1.43805758 12.216982 +Cu 5.14068604 1.42704073 12.21602445 +Cu 1.28796867 3.66749854 12.20922319 +Cu 3.85764485 3.6632018 12.23436457 +Cu 6.41578615 3.67418871 12.18644732 +Cu 2.57552321 5.88217172 12.20158247 +Cu 5.11539644 5.86193565 12.29044063 +Cu 7.71075541 5.89319342 12.21325654 +Cu 0.01390026 -0.05761885 14.44342839 +Cu 2.56037079 -0.07583585 14.31446138 +Cu 5.12011145 -0.13101524 14.33648005 +Cu 1.31270685 2.16435347 14.28722188 +Cu 3.81965129 2.11588954 14.35639765 +Cu 6.50370905 2.19200791 14.25376975 +Cu 2.56531823 4.37827072 14.33413235 +Cu 5.16333624 4.38850059 14.54205481 +Cu 7.71713347 4.38433493 14.29025711 +N 5.16511548 2.69668718 15.61299571 +C 5.42239973 2.18041203 16.85580265 +H 6.24654541 2.63196313 17.41811373 +H 4.55035722 1.9380788 17.47439049 +H 5.89753847 0.96213329 16.5823867 +O 10.6920175 4.83796244 17.79060408 +C 10.46184043 5.54578137 16.871827 +C 10.1997433 6.42470757 15.91882846 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 185, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77265e-10,'m^2/(molecule*s)'), n=-0.0780337, Ea=(78.1901,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01449, dn = +|- 0.00185362, dEa = +|- 0.0116741 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01262789 1.42875421 12.22468175 +Cu 2.58203845 1.4085409 12.18460742 +Cu 5.16626479 1.4089296 12.27245733 +Cu 1.2802524 3.64691858 12.19499402 +Cu 3.86293579 3.64081725 12.18779805 +Cu 6.42741841 3.62142648 12.22870397 +Cu 2.56304658 5.86984919 12.21111535 +Cu 5.13628804 5.8751619 12.19931661 +Cu 7.72700703 5.87112414 12.23173381 +Cu 0.001391 -0.07761304 14.29617516 +Cu 2.56496716 -0.08292501 14.28821365 +Cu 5.13011726 -0.14547859 14.41524099 +Cu 1.308256 2.13732254 14.25433415 +Cu 3.83602832 2.14964603 14.27281979 +Cu 6.44169075 2.17429598 14.80697824 +Cu 2.57878671 4.32913899 14.27944914 +Cu 5.13414405 4.36717868 14.27251915 +Cu 7.70047967 4.32520069 14.31294202 +C 5.35324517 3.33526153 17.42144516 +C 7.76584306 2.69901396 17.4290323 +C 6.57798025 2.71549686 16.79736738 +H 5.44636125 3.3757223 18.51442315 +H 4.44288469 2.78737562 17.17584276 +H 5.2077567 4.35628418 17.04977203 +H 7.89453855 3.20715324 18.38548975 +H 8.64738449 2.20833215 17.02887348 +C 4.00989237 0.06700444 17.35868885 +C 4.99840454 0.15901895 16.46954728 +C 6.22748252 0.6573368 16.1213288 +H 3.1487992 -0.57076271 17.20753635 +H 4.05010774 0.62689518 18.29262286 +H 7.09613147 0.18207856 16.58564867 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 186, +label = "OC[Pt] + [Pt]NN=O <=> OC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04878e-16,'m^2/(molecule*s)'), n=1.4292, Ea=(111.116,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01657, dn = +|- 0.00211703, dEa = +|- 0.013333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00530496 1.45462479 12.18042127 +Cu 2.59559541 1.46192794 12.25008188 +Cu 5.12790675 1.45567138 12.26702759 +Cu 1.29711581 3.69356964 12.19004064 +Cu 3.86105433 3.68224132 12.19800082 +Cu 6.4217665 3.6929588 12.18692674 +Cu 2.56128644 5.92343608 12.22998113 +Cu 5.15699855 5.92410095 12.22119907 +Cu 7.71694341 5.93492365 12.24788211 +Cu 0.03124477 -0.04542404 14.30242234 +Cu 2.55748593 -0.0547264 14.39666589 +Cu 5.19039306 -0.05259208 14.43227026 +Cu 1.27935154 2.17226206 14.27035708 +Cu 3.89281605 2.26304852 14.4160104 +Cu 6.47815875 2.17477236 14.27299592 +Cu 2.59754852 4.39810257 14.28671569 +Cu 5.17037155 4.40694698 14.29341634 +Cu 7.72390941 4.36906907 14.25114396 +O 4.84955076 3.19479644 17.13882387 +C 3.76010953 2.8394122 16.38576962 +H 2.9287062 3.44086715 16.77092211 +H 3.43248041 1.35405754 16.46485054 +H 5.6272342 2.68206706 16.85250113 +O 4.87277948 -1.27754534 17.22892603 +N 3.29776208 0.16946854 16.57766166 +N 4.52412506 -0.40445135 16.40766306 +H 2.85597898 -0.16946345 17.44335259 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 187, +label = "C=C(C)[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0014411,'m^2/(molecule*s)'), n=-2.27326, Ea=(122.298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05478, dn = +|- 0.00687167, dEa = +|- 0.0432776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04005349 1.49906068 12.24527776 +Cu 2.59594917 1.4937553 12.21183108 +Cu 5.20250075 1.50273569 12.21241819 +Cu 1.33848326 3.75182845 12.17207521 +Cu 3.92975102 3.73089497 12.2255975 +Cu 6.46893507 3.73214062 12.23421365 +Cu 2.62705349 5.96499251 12.21628253 +Cu 5.16153879 5.934492 12.34549228 +Cu 7.72735629 5.98380213 12.21880904 +Cu 0.09951204 0.02247698 14.603185 +Cu 2.67450677 0.05202325 14.41765309 +Cu 5.23392218 0.00941466 14.34019736 +Cu 1.36558237 2.3004418 14.26984182 +Cu 3.91398885 2.20503596 14.26941682 +Cu 6.51498401 2.17589683 14.360431 +Cu 2.66494536 4.49389338 14.27812992 +Cu 5.23673884 4.3027404 14.45883926 +Cu 7.81699926 4.5153164 14.25035418 +C 4.04094737 3.78310801 17.47637084 +C 6.42983693 3.25705535 17.13692 +C 5.34007824 3.94775289 16.71440557 +H 3.26253068 3.35557921 16.84744218 +H 3.6517714 4.74921571 17.79086027 +H 4.16186257 3.170468 18.37138812 +H 6.38524149 2.56111169 17.97642717 +H 7.41482727 3.39035432 16.70014531 +N 1.9934202 0.52968926 17.23015176 +N 1.7007014 -0.14448323 16.10502116 +H 2.33131131 1.46689359 17.13454027 +H 1.43317621 0.34616347 18.04759368 +H 1.62478636 -1.42746855 16.33884273 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 188, +label = "CC=C[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.8621e-17,'m^2/(molecule*s)'), n=1.42125, Ea=(96.9313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01975, dn = +|- 0.00252013, dEa = +|- 0.0158717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00692486 1.48190779 12.30611503 +Cu 2.58081708 1.48575261 12.19057378 +Cu 5.1722205 1.49848149 12.2130253 +Cu 1.2955574 3.71312514 12.19128665 +Cu 3.88592097 3.72536017 12.19678915 +Cu 6.44273469 3.6997049 12.24175701 +Cu 2.60817297 5.95523981 12.21141811 +Cu 5.14700926 5.94592356 12.22434128 +Cu 7.71912721 5.93892959 12.19286961 +Cu 0.09022651 -0.02977043 14.46904329 +Cu 2.63738615 0.03252164 14.29897067 +Cu 5.19289047 0.02360447 14.26633952 +Cu 1.36367642 2.26857599 14.2807182 +Cu 3.9016131 2.25622284 14.26154886 +Cu 6.45400304 2.28511395 14.53222941 +Cu 2.62198776 4.46571019 14.27218885 +Cu 5.20057435 4.47576825 14.31267971 +Cu 7.7865222 4.49553068 14.29702627 +C 4.38288639 1.71299948 17.60292725 +C 5.60535369 2.57235759 17.53676052 +C 6.64950763 2.46130669 16.6715068 +H 3.49138831 2.28115275 17.29809586 +H 4.45511484 0.83353485 16.95886067 +H 4.19877627 1.38332859 18.63110935 +H 5.63293018 3.37698871 18.27528139 +H 7.49089121 3.12697496 16.87534575 +O -0.19648466 -0.89005609 17.34454078 +C 0.2561645 0.10723097 16.51849262 +H 1.18133652 0.48015971 16.97879005 +H -0.53876103 1.16891232 16.42994237 +H -0.99271249 -1.2852427 16.94667427 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 189, +label = "CC(C)[Pt] + O=C(O)O[Pt] <=> CC(C)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07538e-17,'m^2/(molecule*s)'), n=1.69366, Ea=(148.644,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02868, dn = +|- 0.00364307, dEa = +|- 0.022944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01855033 1.41730429 12.24165405 +Cu 2.56890041 1.41060511 12.19565924 +Cu 5.15665257 1.41776455 12.24050547 +Cu 1.27979471 3.63651501 12.20728511 +Cu 3.85816004 3.63644316 12.20765816 +Cu 6.42290593 3.62759519 12.21621293 +Cu 2.56961398 5.86883751 12.21279347 +Cu 5.1376089 5.86050998 12.21099269 +Cu 7.70919192 5.86030796 12.21002263 +Cu 0.00940827 -0.14732639 14.31008453 +Cu 2.56912665 -0.13022988 14.31069427 +Cu 5.12818403 -0.14665791 14.30733533 +Cu 1.29737532 2.08975373 14.29073059 +Cu 3.84010555 2.08896998 14.29039341 +Cu 6.42327078 2.11465624 14.61580339 +Cu 2.568424 4.31054988 14.29664439 +Cu 5.14648227 4.31130025 14.30959167 +Cu 7.69985648 4.31170118 14.31003018 +C 7.65824786 2.88089231 17.31945162 +C 5.1845539 2.88386932 17.3101474 +C 6.4230913 2.41767034 16.58949373 +H 7.69648979 3.97477444 17.40999927 +H 8.59870959 2.54982734 16.87297436 +H 7.61992361 2.49256168 18.34885191 +H 5.20507857 2.47974022 18.33339114 +H 5.15540291 3.9768819 17.41410773 +H 4.24709264 2.56623344 16.84803472 +H 6.42677185 0.94716553 16.63053189 +O 6.4378202 -1.95171639 18.16989804 +O 6.44816203 -0.20918752 16.8121252 +O 6.31564111 0.14112607 19.06405398 +C 6.39441891 -0.58375885 18.08567227 +H 6.39382041 -2.16047756 19.11722427 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 190, +label = "NC[Pt] + C=CC#[Pt] <=> NC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24177e-11,'m^2/(molecule*s)'), n=0.681138, Ea=(81.5406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02794, dn = +|- 0.00355015, dEa = +|- 0.0223587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00860692 1.44139047 12.23118478 +Cu 2.56955932 1.41099135 12.21562259 +Cu 5.14661023 1.44631612 12.23364778 +Cu 1.2754358 3.66677956 12.22002629 +Cu 3.86637083 3.66857132 12.22049109 +Cu 6.42440729 3.64516271 12.2587953 +Cu 2.57059418 5.88027195 12.20920333 +Cu 5.14608988 5.88383717 12.21134708 +Cu 7.70304799 5.88458147 12.20282856 +Cu -0.0070349 -0.07329688 14.30987752 +Cu 2.57459537 -0.07764061 14.42177097 +Cu 5.14337488 -0.07403779 14.3051408 +Cu 1.29937437 2.14941067 14.29624029 +Cu 3.83496458 2.15551982 14.29582245 +Cu 6.41716251 2.0731913 14.4567603 +Cu 2.57209422 4.37199554 14.32406279 +Cu 5.07944817 4.41800297 14.38122724 +Cu 7.77494603 4.42897357 14.35672139 +N 5.60371221 1.99128736 17.41831697 +C 6.5706314 2.31889454 16.52582763 +H 7.55619766 2.26787873 17.00050371 +H 6.49146372 3.51778456 16.05855305 +H 5.78849303 1.89759915 18.40791671 +H 4.63030708 2.00253464 17.1452443 +C 6.41931436 5.50917173 17.09247786 +C 5.3134121 5.8279314 17.80767308 +C 6.44235281 4.93709171 15.76048787 +H 7.39095787 5.64221481 17.57880083 +H 4.32144405 5.71203469 17.38214553 +H 5.39005124 6.21360378 18.81848564 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 191, +label = "CCC#[Pt] + OC[Pt] <=> OC=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.53636e-17,'m^2/(molecule*s)'), n=1.52301, Ea=(98.635,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01228, dn = +|- 0.00157229, dEa = +|- 0.00990223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *1 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03699477 1.49724203 12.22784598 +Cu 2.55389017 1.48818129 12.22829105 +Cu 5.11106745 1.50603722 12.20177697 +Cu 1.26743834 3.71578999 12.19948973 +Cu 3.83763255 3.72938176 12.18823194 +Cu 6.39589994 3.71760825 12.2281838 +Cu 2.57049598 5.94532285 12.19712456 +Cu 5.14864117 5.93738412 12.31727948 +Cu 7.6785307 5.95190579 12.20161839 +Cu -0.04359646 0.03770082 14.3519325 +Cu 2.53772436 0.05386186 14.55397043 +Cu 5.12407309 0.01604858 14.23935263 +Cu 1.17806118 2.283508 14.2928755 +Cu 3.74214314 2.34388289 14.2793434 +Cu 6.36132148 2.23752297 14.46107074 +Cu 2.48323796 4.50747225 14.31598935 +Cu 5.06644279 4.47255997 14.45753208 +Cu 7.65132752 4.49538096 14.29240639 +C 5.26008181 3.25905718 17.23464993 +C 4.12347462 4.06893641 17.89342272 +C 5.02018173 2.87148547 15.79089527 +H 5.43920699 2.34887893 17.82674073 +H 6.18843565 3.84029197 17.28745014 +H 4.3549556 4.25335988 18.94569067 +H 3.17290192 3.53140108 17.84269305 +H 3.99676888 5.03236435 17.39209065 +O 3.89883375 -0.01417102 17.2507961 +C 3.20771967 0.77770166 16.35750689 +H 2.48440026 1.34303639 16.95757194 +H 4.06161768 1.83127745 16.02676363 +H 4.48271584 -0.61869087 16.75602253 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 192, +label = "CC(C)[Pt] + NN[Pt] <=> CC(C)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36143e-12,'m^2/(molecule*s)'), n=1.65951, Ea=(120.723,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03374, dn = +|- 0.00427545, dEa = +|- 0.0269267 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0064916 1.45900625 12.22576722 +Cu 2.57450155 1.44051847 12.18950148 +Cu 5.16449867 1.43211214 12.28138544 +Cu 1.28386426 3.6820245 12.20247423 +Cu 3.86072734 3.66171595 12.19778927 +Cu 6.42381645 3.64601877 12.2196463 +Cu 2.56321043 5.91162506 12.22460748 +Cu 5.14085451 5.88453711 12.18753097 +Cu 7.72266968 5.90174192 12.23434293 +Cu 0.02760324 -0.0619279 14.27133497 +Cu 2.55655069 -0.06364313 14.28526583 +Cu 5.13574195 -0.0920943 14.45091426 +Cu 1.32060822 2.17182894 14.28789774 +Cu 3.84365986 2.16320964 14.28823601 +Cu 6.47082054 2.21065122 14.62981138 +Cu 2.58713482 4.38100842 14.29125014 +Cu 5.14280479 4.39131221 14.29426628 +Cu 7.70848354 4.37504631 14.30512798 +C 7.79595312 2.20365366 17.42228116 +C 5.46864129 3.10291321 17.42391084 +C 6.49528493 2.29949828 16.64970992 +H 8.28109194 3.18607579 17.51982471 +H 8.52382448 1.53234287 16.95995546 +H 7.60751575 1.85468476 18.44993399 +H 5.34016099 2.67863784 18.43226024 +H 5.79165722 4.14540119 17.56398778 +H 4.48871978 3.12524636 16.94142458 +H 5.90649939 1.04203874 16.57621799 +N 4.33080407 -0.2347856 17.51924259 +N 5.38856234 -0.09100653 16.57536359 +H 4.3565502 -1.14463355 17.97122513 +H 3.44528365 -0.13929425 17.02600303 +H 6.15866269 -0.6912677 16.88446625 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 193, +label = "CC[Pt] + OC=[Pt] <=> CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.25925e-13,'m^2/(molecule*s)'), n=1.28013, Ea=(86.2631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01225, dn = +|- 0.00156827, dEa = +|- 0.0098769 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01637137 1.48861309 12.22565957 +Cu 2.57938875 1.49245368 12.19787618 +Cu 5.17278733 1.50426703 12.20587985 +Cu 1.29960881 3.71525655 12.20294056 +Cu 3.88819773 3.73194932 12.21923858 +Cu 6.43259999 3.72628555 12.24503303 +Cu 2.61209702 5.95898272 12.21928129 +Cu 5.13693677 5.93081503 12.29815227 +Cu 7.71928234 5.93784476 12.19805519 +Cu 0.02741721 0.0976121 14.47527023 +Cu 2.65146509 0.0489512 14.28897658 +Cu 5.18348678 0.034434 14.28523364 +Cu 1.35350564 2.26855765 14.31382847 +Cu 3.90808855 2.24746102 14.28670362 +Cu 6.47535809 2.26788246 14.34414186 +Cu 2.61724307 4.49123184 14.28842062 +Cu 5.21490531 4.45802564 14.49219452 +Cu 7.78825874 4.48872224 14.31563555 +C 4.63813277 3.66240986 17.44791716 +C 5.42291986 4.44414643 16.43367963 +H 5.18986237 2.74391566 17.69906546 +H 3.644491 3.37061499 17.09985826 +H 4.54172853 4.21789288 18.39022442 +H 6.35377089 4.82039337 16.87623333 +H 4.56512664 5.96761872 16.49376133 +O -0.84835344 0.45914874 17.37626987 +C 0.26349566 0.35506097 16.53941657 +H 1.02124745 1.03272376 16.94059123 +H -1.5600205 -0.08985248 17.00917699 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 194, +label = "C=C=C[Pt] + O=C(O)O[Pt] <=> C=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02181e-11,'m^2/(molecule*s)'), n=0.407364, Ea=(74.2984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01401, dn = +|- 0.00179263, dEa = +|- 0.0112899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0106884 1.42420609 12.20956036 +Cu 2.58451757 1.43480159 12.2139802 +Cu 5.13705526 1.42681954 12.20317111 +Cu 1.29761677 3.6560935 12.22054455 +Cu 3.84830894 3.65457239 12.26082252 +Cu 6.42183686 3.65765097 12.20522341 +Cu 2.57938537 5.85951112 12.24306156 +Cu 5.13223266 5.85049831 12.24059063 +Cu 7.70962665 5.87466499 12.20365399 +Cu 0.00837561 -0.05931198 14.33005721 +Cu 2.57417434 -0.07329903 14.30766828 +Cu 5.14173347 -0.09950339 14.2899257 +Cu 1.29369459 2.15151054 14.26463753 +Cu 3.85378728 2.08651031 14.36210661 +Cu 6.44186547 2.16429095 14.29639367 +Cu 2.57777623 4.38298108 14.50850237 +Cu 5.20315579 4.40468201 14.40585654 +Cu 7.74597417 4.39635364 14.30048128 +C 3.09514003 4.08624766 16.62149443 +C 4.23484252 3.3785718 16.27570277 +C 5.28935266 2.7281152 15.91569131 +H 2.24787038 3.52702913 17.01202423 +H 3.23973431 5.07601391 17.04328434 +H 6.13166058 1.91402643 16.55315708 +O 8.80000327 0.14840531 17.67240574 +O 6.88076062 0.91830839 16.88270019 +O 8.28898381 2.356873 17.95081273 +C 7.96785388 1.24963137 17.52922427 +H 9.56491627 0.44616197 18.18997282 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 195, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.26294e-14,'m^2/(molecule*s)'), n=1.58111, Ea=(92.7539,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02019, dn = +|- 0.00257528, dEa = +|- 0.016219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *4 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01669645 1.49247079 12.21964176 +Cu 2.52557898 1.50247045 12.24358667 +Cu 5.12214552 1.49298683 12.21564512 +Cu 1.26684428 3.71728893 12.22885088 +Cu 3.83944716 3.71562303 12.20097094 +Cu 6.39750058 3.72519943 12.21789716 +Cu 2.54400986 5.94457298 12.20807977 +Cu 5.12482847 5.94983281 12.18781458 +Cu 7.71028371 5.94393907 12.2632014 +Cu 0.01784244 0.05237507 14.30587231 +Cu 2.52579258 0.02391308 14.33397139 +Cu 5.02014365 0.05437503 14.46382237 +Cu 1.25145346 2.26243073 14.44174625 +Cu 3.77212493 2.25744251 14.30720821 +Cu 6.32995793 2.29433388 14.30409695 +Cu 2.50749943 4.45027488 14.32323581 +Cu 5.07863421 4.50412237 14.34478036 +Cu 7.64861934 4.4664571 14.36504032 +C 6.75648016 1.94979286 16.46896885 +C 7.83360187 2.74014839 16.01690789 +C 6.24041271 0.80353955 15.78791101 +H 6.21456876 2.26302914 17.37045187 +H 8.0630749 3.58420881 16.67967548 +C 3.93012196 4.70992511 17.1571471 +C 4.97199934 5.52722774 17.94223102 +C 3.77620936 5.11683773 15.70742266 +H 4.18405246 3.64402753 17.20201155 +H 2.9559484 4.80837956 17.66259037 +H 4.71483313 6.58864024 17.94093228 +H 5.96418141 5.42185415 17.49488388 +H 5.01663132 5.18688001 18.98045959 +H 3.04377671 6.27451251 15.9023438 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 196, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0176898,'m^2/(molecule*s)'), n=-1.35405, Ea=(112.373,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03003, dn = +|- 0.0038115, dEa = +|- 0.0240047 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01048775 1.4876117 12.20381855 +Cu 2.60270359 1.49931029 12.21507686 +Cu 5.1584967 1.49111652 12.23173556 +Cu 1.29895089 3.71624898 12.20082422 +Cu 3.87664164 3.72145313 12.2127727 +Cu 6.43087189 3.71548242 12.21715966 +Cu 2.58729524 5.94790652 12.2197668 +Cu 5.12987888 5.93163659 12.28560496 +Cu 7.73821347 5.95719163 12.21797021 +Cu 0.04459501 0.05342575 14.42907002 +Cu 2.60112853 0.0328811 14.29820629 +Cu 5.12339549 -0.05669288 14.38543468 +Cu 1.35413336 2.26675228 14.29270551 +Cu 3.86112691 2.27134903 14.36392691 +Cu 6.55423896 2.30559703 14.32381359 +Cu 2.61848985 4.47515019 14.29363083 +Cu 5.19441233 4.47773061 14.43728654 +Cu 7.76870543 4.47872596 14.28729667 +C 4.41772601 4.58416738 17.95435115 +C 4.67618542 3.77268083 16.93386926 +C 4.91424271 2.94804853 15.9575497 +H 3.59199763 4.38500517 18.62946449 +H 5.03957704 5.44927174 18.15875269 +H 5.63808218 1.80294292 16.07737471 +N 6.32086393 0.67131162 15.73378086 +H 6.6491917 0.24089694 16.60251084 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 197, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86216e-07,'m^2/(molecule*s)'), n=0.299599, Ea=(60.2517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01944, dn = +|- 0.00248067, dEa = +|- 0.0156232 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01879904 1.46528258 12.28661324 +Cu 2.56918193 1.46791969 12.1910463 +Cu 5.15426602 1.47921145 12.23781371 +Cu 1.28390499 3.69038245 12.19211299 +Cu 3.85425114 3.69719062 12.20623808 +Cu 6.42395136 3.68454013 12.21332808 +Cu 2.58320878 5.93198872 12.23199688 +Cu 5.12160813 5.93151837 12.23669968 +Cu 7.71002369 5.91774923 12.18602828 +Cu 0.00640188 -0.07785793 14.45863696 +Cu 2.59655357 -0.05469046 14.28133131 +Cu 5.12211288 -0.06303904 14.28869499 +Cu 1.3225558 2.17999332 14.29336748 +Cu 3.84129889 2.16635218 14.30731376 +Cu 6.38173286 2.20934738 14.57519347 +Cu 2.56041077 4.37991871 14.3050023 +Cu 5.14164691 4.38565557 14.29672576 +Cu 7.71970527 4.3944187 14.27587288 +O 7.3548676 3.2379331 17.25362218 +C 5.20326588 2.4129406 17.58072862 +C 6.44042019 2.37222064 16.72679349 +H 4.77951832 3.42182195 17.5953318 +H 5.4667532 2.16259828 18.61680151 +H 4.45305704 1.70914699 17.22046314 +H 6.94916845 1.19349849 16.57805181 +H 8.16117965 3.22546438 16.70048351 +O 0.93942811 -0.21916339 17.38131523 +N -0.19616527 -0.04891719 16.51321371 +H -0.87863202 -0.68894822 16.93146095 +H 1.6855405 0.10717252 16.84360937 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 198, +label = "[Pt]C=CC#[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.48548e-07,'m^2/(molecule*s)'), n=0.504715, Ea=(90.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01602, dn = +|- 0.00204793, dEa = +|- 0.0128978 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0061018 1.48694038 12.23768165 +Cu 2.57043867 1.50164819 12.27627585 +Cu 5.14719129 1.50407514 12.21629688 +Cu 1.29730934 3.71923077 12.20940393 +Cu 3.87581717 3.70255492 12.23079718 +Cu 6.43220871 3.72683708 12.19859829 +Cu 2.60922757 5.93477317 12.15544165 +Cu 5.17210179 5.98680327 12.26146628 +Cu 7.73319774 5.95354146 12.23142409 +Cu 0.02678022 0.030189 14.47493071 +Cu 2.62292271 0.03410228 14.47453267 +Cu 5.28296956 -0.04773526 14.21844947 +Cu 1.26373015 2.29610207 14.36106829 +Cu 3.83548133 2.29699132 14.42161119 +Cu 6.3698387 2.37646401 14.32140355 +Cu 2.63170126 4.46635468 14.28424689 +Cu 5.14402105 4.5485819 14.30623065 +Cu 7.72778285 4.50186402 14.33250026 +C 6.80554981 1.87162974 16.46968762 +C 7.89030931 2.67144342 15.99657415 +C 6.17761956 0.82490087 15.76144315 +H 6.33193441 2.17937939 17.41108452 +H 8.10640704 3.51333 16.6663685 +O 2.86478915 1.30700502 17.1666252 +N 3.56613448 1.03028839 15.97739679 +H 4.85774824 0.73882749 16.14500491 +H 2.06742658 1.81894164 16.90212347 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 199, +label = "CC[Pt] + [Pt]C=N <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51147e-14,'m^2/(molecule*s)'), n=1.69081, Ea=(129.693,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.021, dn = +|- 0.00267753, dEa = +|- 0.016863 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03553414 1.50752754 12.19813017 +Cu 2.54748219 1.50251046 12.19689822 +Cu 5.14240315 1.48916363 12.29259087 +Cu 1.25409358 3.74399128 12.24857495 +Cu 3.80928994 3.72897763 12.21722466 +Cu 6.40807128 3.7118708 12.20517183 +Cu 2.53505346 5.95095793 12.23189173 +Cu 5.12142475 5.94883839 12.19032135 +Cu 7.69749431 5.9441148 12.2232027 +Cu -0.02081806 0.0698396 14.27460322 +Cu 2.50438866 0.05687912 14.30385708 +Cu 5.06516036 0.03547222 14.43924642 +Cu 1.25413274 2.25877885 14.27758596 +Cu 3.79422065 2.25445611 14.31065982 +Cu 6.37320152 2.282955 14.49229814 +Cu 2.5918173 4.48337581 14.41235275 +Cu 5.06943602 4.50520594 14.23595072 +Cu 7.57879833 4.50909043 14.33423523 +C 5.90618306 3.44987684 17.29921742 +C 6.92974805 3.03087604 16.24738084 +H 5.28499367 2.59448854 17.59458898 +H 5.21440547 4.21371546 16.92699666 +H 6.38155346 3.83133116 18.21175711 +H 7.79167178 2.53819655 16.71425628 +H 7.71158003 4.41571132 16.16755311 +N 5.84481265 -1.36052277 16.15779883 +C 4.50590355 -1.19316096 16.22407571 +H 4.08524305 -0.58268406 17.03125916 +H 6.3907612 -0.88136288 16.87390362 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 200, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00330665,'m^2/(molecule*s)'), n=-0.705826, Ea=(111.65,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01179, dn = +|- 0.00151061, dEa = +|- 0.00951377 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03665437 1.39296202 12.31450323 +Cu 2.55414842 1.38200872 12.23078257 +Cu 5.14339015 1.41369887 12.22818018 +Cu 1.27565913 3.62250575 12.18665031 +Cu 3.85530527 3.6323965 12.20272996 +Cu 6.42040176 3.63003531 12.19176271 +Cu 2.57575034 5.86188859 12.22960132 +Cu 5.13359649 5.870031 12.22402055 +Cu 7.69968848 5.86068996 12.20067356 +Cu -0.06760882 -0.14710819 14.43616367 +Cu 2.64054647 -0.18522724 14.41078174 +Cu 5.13977869 -0.12661043 14.30018388 +Cu 1.30493363 2.06796654 14.32547977 +Cu 3.83756675 2.07450466 14.31009441 +Cu 6.40376884 2.16848655 14.57673666 +Cu 2.54030277 4.2819296 14.29182252 +Cu 5.13164449 4.30442976 14.26524465 +Cu 7.74307846 4.29306344 14.25927183 +C 6.41406387 4.30672241 17.03259834 +C 6.11420642 2.88011462 16.53584314 +C 5.74715276 5.30863425 16.09440374 +H 6.02712592 4.46580291 18.04818077 +H 7.49067883 4.49981319 17.0335709 +H 6.83339294 2.1788158 16.97015183 +H 5.10727194 2.58173703 16.83098191 +N 4.4831393 5.7307215 16.25380759 +H 5.49512887 6.57693616 16.15746155 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 201, +label = "CC(C)[Pt] + ON[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12603e-12,'m^2/(molecule*s)'), n=1.49803, Ea=(94.9062,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00867, dn = +|- 0.001112, dEa = +|- 0.00700332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00097897 1.49689664 12.30011236 +Cu 2.5701606 1.48311892 12.23166372 +Cu 5.1669421 1.48316188 12.2268092 +Cu 1.29162486 3.67230404 12.22479407 +Cu 3.86219809 3.69248815 12.19757431 +Cu 6.43196553 3.69086681 12.21635527 +Cu 2.57572383 5.93404635 12.19150599 +Cu 5.14224398 5.92617311 12.19764061 +Cu 7.71515439 5.92603861 12.1883115 +Cu 0.01652225 -0.07984621 14.29123355 +Cu 2.59598572 -0.07273313 14.28125609 +Cu 5.14784897 -0.0710346 14.28429062 +Cu 1.36428983 2.16907393 14.45281148 +Cu 3.9152886 2.18493388 14.30749308 +Cu 6.41519771 2.16035033 14.66407729 +Cu 2.61110124 4.41421072 14.28127872 +Cu 5.16480821 4.39575841 14.30222377 +Cu 7.7422162 4.40024519 14.27662529 +C 6.16719016 3.4982669 17.44487464 +C 5.68953685 1.05725838 17.45466056 +C 6.3325951 2.19465958 16.68916752 +H 5.1056631 3.76292002 17.54640389 +H 6.68095458 4.34019392 16.97597935 +H 6.55509495 3.38967718 18.4698511 +H 5.83098152 0.08099188 16.9856029 +H 6.10761787 1.01203925 18.47310611 +H 4.6114412 1.22483069 17.58138694 +H 7.71144734 2.04844321 16.60839169 +O 2.01950212 2.7755664 17.4229401 +N 1.25854822 1.93079762 16.5320246 +H 1.46289201 0.99419126 16.89890471 +H 2.11007587 3.60240482 16.91370957 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 202, +label = "CC[Pt] + C=CC=[Pt] <=> CC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.3768e-14,'m^2/(molecule*s)'), n=0.382724, Ea=(92.2542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01789, dn = +|- 0.00228495, dEa = +|- 0.0143906 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *1 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01146955 1.47028363 12.21873019 +Cu 2.54657378 1.48429775 12.18839591 +Cu 5.1340246 1.48183473 12.20137256 +Cu 1.2683795 3.7065836 12.18853138 +Cu 3.85672023 3.71602043 12.21791914 +Cu 6.39982445 3.709443 12.21663534 +Cu 2.57950204 5.94238993 12.22639543 +Cu 5.11055544 5.91790486 12.25111427 +Cu 7.69236744 5.92616169 12.19325659 +Cu -0.05484355 0.04350891 14.44197511 +Cu 2.54139006 0.01412675 14.25484676 +Cu 5.07562151 -0.01887747 14.28645529 +Cu 1.23655755 2.24416076 14.29138448 +Cu 3.79297089 2.19426005 14.27215809 +Cu 6.36579707 2.20217204 14.30036603 +Cu 2.50625046 4.4362846 14.25938361 +Cu 5.11765016 4.38487579 14.42312985 +Cu 7.66483454 4.440857 14.28850369 +C 4.38247282 3.5687589 17.34918998 +C 5.19779151 4.43011448 16.4250477 +H 4.75713072 2.53839794 17.26748883 +H 3.32646123 3.53130953 17.06262189 +H 4.46511305 3.85806501 18.40304934 +H 6.13597355 4.74396817 16.89941095 +H 4.53223513 5.66002025 16.29745584 +C -1.04087216 -0.10521087 17.33575729 +C -1.34302919 0.6148278 18.43667527 +C 0.1479804 0.05589803 16.51315262 +H -1.77598325 -0.83097526 16.98698993 +H -2.29500337 0.48958892 18.94019535 +H -0.66773274 1.36805986 18.82876289 +H 0.90614283 0.69594147 16.97581705 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 203, +label = "C=CC[Pt] + CO[Pt] <=> C=CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.83184e-10,'m^2/(molecule*s)'), n=0.623916, Ea=(137.841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01836, dn = +|- 0.00234412, dEa = +|- 0.0147632 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02965707 1.50094075 12.25052535 +Cu 2.61623764 1.51646702 12.29128032 +Cu 5.1572087 1.48822494 12.19967934 +Cu 1.31542064 3.69798918 12.22193951 +Cu 3.88716236 3.71442112 12.21015627 +Cu 6.45185825 3.70685196 12.19979916 +Cu 2.62671065 5.95504508 12.21378982 +Cu 5.16810823 5.95082936 12.2151681 +Cu 7.74009102 5.9413846 12.18162973 +Cu 0.05646417 -0.05058014 14.3677711 +Cu 2.64982021 -0.05037162 14.28569115 +Cu 5.17900798 -0.06671624 14.2539666 +Cu 1.35073037 2.20375106 14.42613624 +Cu 3.92491608 2.19421056 14.54820958 +Cu 6.37768226 2.21292029 14.29007054 +Cu 2.6291747 4.40894529 14.30758223 +Cu 5.18920245 4.4474875 14.29468499 +Cu 7.76993799 4.41880497 14.28416281 +C 4.95288832 1.28930156 17.09677141 +C 5.60732201 2.21656737 16.18126817 +C 4.39669034 1.61099817 18.2911159 +H 4.99013274 0.22805433 16.83731534 +H 5.59378181 3.23013479 16.60211733 +H 6.96778618 1.69088536 16.22091614 +H 4.0250495 0.84626955 18.96197851 +H 4.31944634 2.64219868 18.61948994 +O 0.34267303 1.15933878 16.17876924 +C 0.89157048 0.71082125 17.43425232 +H 1.78789919 0.11586406 17.2489164 +H 1.16283592 1.57218364 18.05149854 +H 0.15543915 0.09577269 17.96175717 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 204, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70753e-07,'m^2/(molecule*s)'), n=0.131501, Ea=(-8.90696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06135, dn = +|- 0.00767156, dEa = +|- 0.0483153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01272167 1.41278557 12.24551628 +Cu 2.5404963 1.41807713 12.180924 +Cu 5.14507986 1.41629115 12.21063179 +Cu 1.24664961 3.61584417 12.27365249 +Cu 3.85561691 3.63844018 12.22329269 +Cu 6.42227699 3.63846896 12.24425224 +Cu 2.56543406 5.85613179 12.20185286 +Cu 5.12644016 5.8526141 12.19708763 +Cu 7.70082722 5.85330024 12.19533553 +Cu -0.06835872 -0.1788392 14.31761873 +Cu 2.60105322 -0.13454124 14.23434965 +Cu 5.12578018 -0.15942499 14.28184139 +Cu 1.27374959 2.1210796 14.65509346 +Cu 3.818902 2.06926311 14.26111638 +Cu 6.39545646 2.08831077 14.38213186 +Cu 2.51491612 4.28329498 14.31159808 +Cu 5.084995 4.26829535 14.39218755 +Cu 7.63492508 4.28619844 14.54408528 +C 6.95104114 3.83943569 17.38911125 +C 5.81346057 2.92038766 17.09499283 +C 6.20149854 3.98726496 16.04992451 +H 6.81751017 4.63498896 18.11392965 +H 7.94203676 3.40486702 17.39705774 +H 6.05185507 1.87000966 16.92203443 +H 4.85711836 3.06288965 17.5909687 +O 1.45306312 -0.22818648 16.77314609 +N 1.30539051 0.39921532 15.59709433 +H 1.71503732 -1.27346935 16.48663386 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 205, +label = "C=CC[Pt] + CC(O)=[Pt] <=> C=CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.6409e-06,'m^2/(molecule*s)'), n=-0.942026, Ea=(126.089,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00472, dn = +|- 0.000607047, dEa = +|- 0.00382316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03124791 1.46526758 12.22799615 +Cu 2.55243811 1.4807846 12.15382851 +Cu 5.14438129 1.49272939 12.18849196 +Cu 1.26769241 3.70424308 12.16408505 +Cu 3.84625371 3.7114208 12.15427371 +Cu 6.4097049 3.69243347 12.19048706 +Cu 2.56977908 5.94389559 12.18167228 +Cu 5.11383905 5.93321436 12.18375731 +Cu 7.69616959 5.93443872 12.15791945 +Cu -0.00599314 -0.05990947 14.41499889 +Cu 2.54832779 -0.00047066 14.21814082 +Cu 5.12405072 -0.00475831 14.22387859 +Cu 1.27292666 2.22317612 14.22481544 +Cu 3.81534871 2.21573084 14.22216892 +Cu 6.38341699 2.25719584 14.42214724 +Cu 2.54848763 4.45011841 14.22369538 +Cu 5.11663785 4.44211193 14.27053738 +Cu 7.69490024 4.45986354 14.22800309 +C 5.30974865 2.24916924 17.22856348 +C 6.37865658 2.58532564 16.33661161 +C 5.13469764 2.74992684 18.48461251 +H 4.53851657 1.57411428 16.85749408 +H 7.21864937 3.08986459 16.83516523 +H 7.33270221 0.77335783 16.35159427 +H 4.19696029 2.62315927 19.02309198 +H 5.89953864 3.36815376 18.9405228 +O 1.29860099 -0.1845158 17.0282823 +C -0.9719503 -1.08468619 17.29808951 +C -0.00550749 -0.2537156 16.49912055 +H -2.00462003 -0.82543254 17.03506889 +H -0.82689459 -2.15119917 17.13317147 +H -0.83977076 -0.88829436 18.37302469 +H 1.25201535 -0.4282909 17.96504813 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 206, +label = "CC[Pt] + C=CC#[Pt] <=> CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.98966e-20,'m^2/(molecule*s)'), n=2.6072, Ea=(133.586,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01708, dn = +|- 0.00218164, dEa = +|- 0.0137399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01473723 1.47699426 12.2009966 +Cu 2.57707623 1.4806929 12.19409199 +Cu 5.15302118 1.47175251 12.22253126 +Cu 1.30246683 3.70766698 12.21294613 +Cu 3.86136381 3.72557525 12.26639328 +Cu 6.42416234 3.71039746 12.21714318 +Cu 2.57936736 5.92744633 12.2148103 +Cu 5.13482584 5.91977703 12.24463033 +Cu 7.72961126 5.92847669 12.22010782 +Cu 0.02713105 0.05103231 14.34689498 +Cu 2.63397408 -0.01255266 14.28544527 +Cu 5.20661927 -0.03526083 14.42508167 +Cu 1.34173199 2.19325317 14.30847757 +Cu 3.8883276 2.1733333 14.28889291 +Cu 6.48234535 2.20450646 14.30273385 +Cu 2.53264975 4.40479569 14.41919826 +Cu 5.24004604 4.38113756 14.42327049 +Cu 7.74751687 4.40822873 14.31278945 +C 4.82984566 3.51310098 17.41425113 +C 5.15545371 4.54696269 16.37900849 +H 4.23351699 2.68112676 17.03522722 +H 4.32988386 3.94990428 18.28913388 +H 5.77905645 3.09665394 17.78768868 +H 5.64805536 5.40687503 16.85384789 +H 3.87968619 5.43352079 16.06412567 +C 9.91892945 6.24938945 17.13476263 +C 8.68607429 5.96255797 17.61300417 +C 10.48331898 5.82677637 15.86759512 +H 10.56804378 6.86743645 17.76163111 +H 8.01922146 5.30239635 17.07167441 +H 8.33569909 6.37638077 18.55165949 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 207, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.87345e-09,'m^2/(molecule*s)'), n=0.313331, Ea=(56.528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04659, dn = +|- 0.00586656, dEa = +|- 0.0369474 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02232738 1.50125402 12.33131013 +Cu 2.59558851 1.49955498 12.21717993 +Cu 5.19758971 1.51300062 12.22277434 +Cu 1.30278342 3.71398088 12.23070552 +Cu 3.8864163 3.73159686 12.18555045 +Cu 6.47559852 3.7259856 12.16391439 +Cu 2.62999047 5.96572522 12.22314183 +Cu 5.18155394 5.96959075 12.20328963 +Cu 7.74622307 5.95968071 12.22534144 +Cu 0.05619746 0.01262874 14.4932142 +Cu 2.68910575 0.05736262 14.35465815 +Cu 5.23084217 0.04743562 14.30878696 +Cu 1.38459475 2.27955117 14.39593732 +Cu 3.92855508 2.26343968 14.28474612 +Cu 6.47402284 2.25420498 14.56643457 +Cu 2.61941083 4.4867517 14.28907186 +Cu 5.17803538 4.45330404 14.19932242 +Cu 7.77218859 4.48847046 14.36279491 +N 6.03412423 4.49170971 16.78002048 +C 6.42205125 3.84816492 15.71766318 +H 5.69175181 4.01222865 17.61012944 +H 5.75082617 5.58587574 16.6318515 +O 1.51570007 1.38693058 16.71567802 +N 1.45991768 0.16082812 15.87718664 +H 0.60080041 1.49869941 17.0275704 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 208, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66554e-13,'m^2/(molecule*s)'), n=1.66335, Ea=(111.728,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02114, dn = +|- 0.00269489, dEa = +|- 0.0169724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00311699 1.49460292 12.21959495 +Cu 2.57055542 1.48797406 12.19792503 +Cu 5.15249329 1.50416676 12.21364979 +Cu 1.29961541 3.72332799 12.19515329 +Cu 3.86862444 3.71415856 12.2305003 +Cu 6.41969838 3.72550261 12.23106159 +Cu 2.56375349 5.95760535 12.21788492 +Cu 5.16937167 5.93812014 12.27645872 +Cu 7.71162232 5.94988343 12.20068435 +Cu 0.02899761 0.0498554 14.31639586 +Cu 2.61181844 0.03523478 14.42967249 +Cu 5.15110493 0.04741963 14.3390329 +Cu 1.2832802 2.29074701 14.28185046 +Cu 3.80294251 2.25852088 14.29071667 +Cu 6.49156479 2.27975854 14.34510753 +Cu 2.58075625 4.51545696 14.29747452 +Cu 5.14753675 4.50626734 14.42256777 +Cu 7.75756169 4.50534747 14.27433194 +O 5.53379337 3.1014873 16.20203027 +C 6.12232103 3.38660687 17.48654046 +H 6.86606805 4.17794065 17.37278245 +H 5.34696294 3.72135647 18.18201381 +H 6.61218309 2.49205484 17.88522494 +C 3.94275442 1.00904522 15.92797988 +H 4.69117567 0.36136923 16.42239918 +H 3.04968147 0.9538961 16.56373384 +H 4.71464448 2.23609203 16.19634687 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 209, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000135292,'m^2/(molecule*s)'), n=-0.542306, Ea=(83.087,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01348, dn = +|- 0.00172478, dEa = +|- 0.0108626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03029103 1.50551679 12.30495855 +Cu 2.62548858 1.5188414 12.20092132 +Cu 5.20473772 1.52209666 12.21498427 +Cu 1.33579748 3.73678025 12.185908 +Cu 3.91755785 3.74671948 12.20161881 +Cu 6.48581991 3.7279004 12.2305727 +Cu 2.63973744 5.97537473 12.22189319 +Cu 5.18097102 5.97753954 12.23703773 +Cu 7.76588111 5.9708713 12.18759338 +Cu 0.14308309 0.05059308 14.50603246 +Cu 2.69550171 0.06603422 14.29133365 +Cu 5.23941542 0.056878 14.28490876 +Cu 1.41159321 2.3185586 14.28729621 +Cu 3.95189588 2.28879435 14.30432152 +Cu 6.4868115 2.30218599 14.6086923 +Cu 2.6590557 4.50365905 14.29880237 +Cu 5.23342553 4.49979874 14.29541851 +Cu 7.82366314 4.52939612 14.27754059 +O 6.75818594 3.52150372 17.32901807 +C 5.27336536 1.72604869 17.52675875 +C 6.39474845 2.34034448 16.72228703 +H 4.37779891 2.35761426 17.51463798 +H 5.58638775 1.61652151 18.57443572 +H 5.01139765 0.7453584 17.12791534 +H 7.31056924 1.4009068 16.64179531 +H 7.46500474 3.94096367 16.80163373 +N 0.14876107 -0.67798424 17.53950909 +N 0.40166907 0.33340628 16.57371871 +H 1.00934863 -1.09726146 17.885256 +H -0.41220354 -1.40472086 17.10224338 +H 1.3026322 0.75850135 16.81368703 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 210, +label = "OC[Pt] + O=CC#[Pt] <=> OC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26905e-17,'m^2/(molecule*s)'), n=1.57106, Ea=(57.733,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02472, dn = +|- 0.00314642, dEa = +|- 0.0198161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01327407 1.44196563 12.19702225 +Cu 2.53643705 1.39291069 12.19689104 +Cu 5.12550688 1.41549166 12.22734008 +Cu 1.26126424 3.68716065 12.20793992 +Cu 3.83632276 3.63915907 12.16705685 +Cu 6.41278888 3.66262518 12.22982545 +Cu 2.54878018 5.89155658 12.22690583 +Cu 5.1245806 5.85112204 12.23369341 +Cu 7.69630367 5.89960734 12.26511795 +Cu -0.04134836 -0.07176606 14.28279615 +Cu 2.46977414 -0.09075566 14.43855805 +Cu 5.11058857 -0.04822373 14.44916455 +Cu 1.2395821 2.16309522 14.27495836 +Cu 3.7366477 2.12963765 14.24725748 +Cu 6.42795775 2.13041384 14.28328155 +Cu 2.50825896 4.38683923 14.28228334 +Cu 4.97064802 4.28781127 14.32335658 +Cu 7.69994865 4.39155502 14.36194132 +O 5.98195771 2.49600751 16.43667665 +C 5.16717682 3.62118408 16.28078928 +H 4.40423284 3.66626745 17.07190541 +H 5.984438 4.62150245 16.30462915 +H 5.55188075 1.71260386 16.86582284 +O 8.8921859 6.70526192 16.69624046 +C 7.85816675 5.96606817 16.95626195 +C 7.05913746 5.45726642 15.93751164 +H 7.6363778 5.74777641 18.00976481 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 211, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56091e-10,'m^2/(molecule*s)'), n=-0.110224, Ea=(101.543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02309, dn = +|- 0.0029407, dEa = +|- 0.0185204 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01759398 1.50257423 12.2041882 +Cu 2.56992295 1.48159322 12.19043311 +Cu 5.15169569 1.48543217 12.28248509 +Cu 1.28925692 3.72394231 12.21625805 +Cu 3.82823197 3.72787469 12.21648841 +Cu 6.41652426 3.67791569 12.20415462 +Cu 2.5476393 5.93436537 12.21013032 +Cu 5.12436547 5.92642925 12.1961605 +Cu 7.7020693 5.93189737 12.18732897 +Cu 0.02317067 0.04057541 14.23140452 +Cu 2.50282007 0.00683465 14.27573804 +Cu 4.96734808 -0.0193562 14.3221354 +Cu 1.3126141 2.28333521 14.2700081 +Cu 3.79596355 2.26889292 14.29626588 +Cu 6.4527839 2.15747533 14.93537768 +Cu 2.56774452 4.54131093 14.66055542 +Cu 5.13666614 4.3887741 14.28207332 +Cu 7.63572454 4.39221481 14.2557531 +C 5.1980961 2.86064554 17.62415246 +C 7.67842779 2.73768603 17.5705458 +C 6.50792718 2.47370711 16.96324453 +H 5.12080509 2.41931741 18.62443335 +H 4.32114562 2.562746 17.05236814 +H 5.14747397 3.95219122 17.73062446 +H 7.72089292 3.27899432 18.51731364 +H 8.6386853 2.44053921 17.15740526 +C 4.63198514 -0.59107754 16.61782002 +C 5.92591989 -0.59197936 16.15292952 +C 6.89230237 0.42576784 16.06452228 +H 4.04399709 -1.49897058 16.64006208 +H 4.23619192 0.24922616 17.18318338 +H 7.76453083 0.34797719 16.70885848 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 212, +label = "CC(C)[Pt] + [Pt]N=C <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37027e-12,'m^2/(molecule*s)'), n=0.532449, Ea=(122.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01209, dn = +|- 0.00154783, dEa = +|- 0.0097482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00568894 1.4803839 12.30327889 +Cu 2.58659475 1.48675242 12.19631312 +Cu 5.17095085 1.49105899 12.21481206 +Cu 1.2966825 3.70317038 12.1921265 +Cu 3.87198319 3.70987585 12.19982077 +Cu 6.4409674 3.69181681 12.21388154 +Cu 2.61997657 5.94888093 12.22797286 +Cu 5.1455233 5.93428028 12.22168742 +Cu 7.7358671 5.93327326 12.17190591 +Cu 0.13066377 -0.0644986 14.45978635 +Cu 2.6687489 -0.02166998 14.23979919 +Cu 5.2065063 -0.03338255 14.2635242 +Cu 1.36404954 2.23710554 14.29160319 +Cu 3.91521972 2.21038368 14.30253315 +Cu 6.44624604 2.22511753 14.59641772 +Cu 2.62948425 4.42179452 14.30067599 +Cu 5.20652779 4.40187749 14.29521606 +Cu 7.77744291 4.44429597 14.26735846 +C 6.62755336 3.39207632 17.41033307 +C 5.16111997 1.3864298 17.33730292 +C 6.22271791 2.18121437 16.60200407 +H 5.76629145 4.03348006 17.64136424 +H 7.39305327 4.00210493 16.92503014 +H 7.02905163 3.06476984 18.38474459 +H 4.95301664 0.41803238 16.87238855 +H 5.48227643 1.20003605 18.37504763 +H 4.21110367 1.93552293 17.40358514 +H 7.24855348 1.22998859 16.52130937 +N 0.41261825 0.35157665 16.41863311 +C 1.27486016 0.2809841 17.3511673 +H 1.10907138 0.77793019 18.31432473 +H 2.2151663 -0.26298555 17.23991436 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 213, +label = "C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01398e-18,'m^2/(molecule*s)'), n=2.52611, Ea=(106.509,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01382, dn = +|- 0.00176873, dEa = +|- 0.0111394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0093765 1.43942657 12.29699125 +Cu 2.57080176 1.45299107 12.1931453 +Cu 5.15311925 1.46691536 12.22792238 +Cu 1.27434602 3.69098301 12.22223027 +Cu 3.85723334 3.68757913 12.19776665 +Cu 6.43680965 3.6753744 12.18622746 +Cu 2.58176947 5.91913861 12.22574163 +Cu 5.1352219 5.89483931 12.23559477 +Cu 7.71665303 5.89089889 12.21009986 +Cu 0.10039049 -0.06335509 14.56845067 +Cu 2.64676326 -0.01887397 14.26988572 +Cu 5.21067979 -0.03631951 14.32199838 +Cu 1.33862015 2.18974362 14.30681827 +Cu 3.85798026 2.15309245 14.3214925 +Cu 6.45714828 2.18673672 14.48296921 +Cu 2.58667992 4.39544615 14.29423268 +Cu 5.14591364 4.28839353 14.27120067 +Cu 7.75647838 4.43546941 14.44374842 +C 6.76237813 3.38962303 17.12751467 +C 6.10203979 3.52415381 18.30611848 +C 6.42122042 3.92322098 15.83382396 +H 7.68621756 2.81188631 17.15563574 +H 5.18739579 4.09385332 18.40072565 +H 6.48957573 3.05574723 19.20128774 +O 5.18176245 6.82449593 17.33242821 +C 4.61118164 5.96175601 16.42401525 +H 3.85050928 5.39596149 16.97752131 +H 5.47885552 4.97528466 16.12220984 +H 5.81917105 7.39902423 16.87200057 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 214, +label = "C=C(C)[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.5631e-11,'m^2/(molecule*s)'), n=0.62321, Ea=(153.704,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0173, dn = +|- 0.00220986, dEa = +|- 0.0139177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.07244225 1.50527074 12.2539764 +Cu 2.51808013 1.50510218 12.18724812 +Cu 5.10900181 1.5130985 12.22919181 +Cu 1.22399631 3.73992374 12.19902406 +Cu 3.80802435 3.74275494 12.20375865 +Cu 6.37504719 3.72549595 12.23047032 +Cu 2.53834471 5.97008247 12.23546846 +Cu 5.07868069 5.96540742 12.2238867 +Cu 7.65079789 5.96101016 12.20650392 +Cu -0.04606996 0.0328601 14.46070895 +Cu 2.50925136 0.03951064 14.31349608 +Cu 5.06094153 0.03381558 14.29257846 +Cu 1.24548544 2.27761049 14.24498336 +Cu 3.77501514 2.26160999 14.28019442 +Cu 6.30926283 2.30075498 14.46292747 +Cu 2.4992935 4.48172124 14.29675122 +Cu 5.05866798 4.49794408 14.30774445 +Cu 7.64204158 4.49889053 14.31229175 +C 5.07442436 2.26004971 17.44939701 +C 7.07577612 3.68838782 17.02034077 +C 6.33010318 2.60354139 16.67760692 +H 5.19984369 2.46519697 18.51973151 +H 4.80437068 1.20910987 17.33528407 +H 4.22522952 2.85143614 17.0898598 +H 6.75692129 4.40465418 17.77942062 +H 8.07010702 3.84804703 16.61128573 +C 0.02081531 -0.50000167 17.45563976 +C 0.30228637 0.46918062 16.41084561 +C -1.1326911 -1.19788711 17.60461568 +H 0.77906459 -0.63379673 18.23044786 +H 1.19617457 1.0544137 16.66083612 +H -0.63012814 1.50023768 16.36466405 +H -1.28921682 -1.86597237 18.44377629 +H -1.94940714 -1.09233898 16.89853862 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 215, +label = "NC[Pt] + O=C(O)[Pt] <=> NC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.33038e-05,'m^2/(molecule*s)'), n=-1.52783, Ea=(122.594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03249, dn = +|- 0.00411893, dEa = +|- 0.0259409 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01191881 1.49016211 12.21589849 +Cu 2.56479965 1.48075379 12.18490224 +Cu 5.15246369 1.49483691 12.21445437 +Cu 1.28220252 3.70894427 12.19059847 +Cu 3.85809457 3.70880112 12.19051474 +Cu 6.42110628 3.69906432 12.22094552 +Cu 2.56834042 5.93570524 12.1909279 +Cu 5.14010698 5.93671541 12.18868922 +Cu 7.69942235 5.93331273 12.18269967 +Cu -0.03019895 0.01250406 14.26918213 +Cu 2.53973468 0.02473046 14.2982189 +Cu 5.09813197 -0.00573358 14.24971469 +Cu 1.26543916 2.25184018 14.27958647 +Cu 3.80535914 2.23671339 14.27229684 +Cu 6.38982761 2.2635613 14.4203946 +Cu 2.53828257 4.45889108 14.28137514 +Cu 5.09275104 4.49773124 14.28843199 +Cu 7.68682741 4.48395742 14.28352673 +N 6.15795185 1.06701059 17.11987819 +C 6.59179375 2.22782159 16.55554383 +H 7.59815758 2.47843633 16.89226658 +H 5.87999094 3.18673962 16.68082803 +H 5.25926706 0.69552402 16.92054685 +H 6.80716458 0.42106191 17.59319613 +O 3.77275882 4.16176607 17.56805991 +O 5.6335871 5.31037379 18.10211045 +C 5.11645754 4.44047818 17.45616719 +H 3.56828824 3.48384991 16.89821581 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 216, +label = "CC(C)[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4272e-15,'m^2/(molecule*s)'), n=2.59417, Ea=(78.6043,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01023, dn = +|- 0.00131159, dEa = +|- 0.00826034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0444515 1.49720408 12.21594913 +Cu 2.61201631 1.50321334 12.20556098 +Cu 5.1809858 1.49686101 12.21756744 +Cu 1.33265509 3.7393185 12.20014857 +Cu 3.90703084 3.7405952 12.19965057 +Cu 6.47418859 3.74989222 12.17706959 +Cu 2.61722318 5.97617283 12.26885769 +Cu 5.16599586 5.97685496 12.24626903 +Cu 7.77445877 5.97751383 12.23872386 +Cu 0.07264987 0.03559424 14.51971929 +Cu 2.62861656 0.03850314 14.32585561 +Cu 5.18073873 0.01314987 14.48922755 +Cu 1.35035861 2.25632266 14.3004093 +Cu 3.91257703 2.25288994 14.29331455 +Cu 6.48429109 2.31244845 14.22388411 +Cu 2.63460122 4.43088878 14.28479162 +Cu 5.20305251 4.48734791 14.297744 +Cu 7.76926523 4.48223588 14.29754208 +C 7.46695744 2.49654569 18.24025729 +C 4.92624079 2.00968151 18.28194162 +C 6.17650085 2.29400858 17.50335403 +H 7.45302879 3.44375325 18.80441471 +H 8.32014385 2.54461809 17.5558248 +H 7.64805282 1.69860784 18.96721235 +H 5.0861466 1.24374324 19.04640225 +H 4.57139293 2.91377146 18.80360098 +H 4.1095636 1.68463694 17.62725149 +H 6.02511789 2.99705089 16.67611518 +N 6.45786209 0.10491269 16.02683844 +C 6.49183468 -0.88671126 17.13120616 +H 7.32029066 -0.67546351 17.81951908 +H 5.55332389 -0.89064214 17.69895619 +H 6.64450156 -1.89880411 16.74489592 +H 6.36780936 1.12550692 16.60674954 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 217, +label = "[Pt]C=CC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.70695e-10,'m^2/(molecule*s)'), n=1.69345, Ea=(94.5212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01283, dn = +|- 0.00164278, dEa = +|- 0.0103462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0179906 1.50674041 12.18007399 +Cu 2.52443053 1.48265752 12.23349191 +Cu 5.12756333 1.47800429 12.22104419 +Cu 1.27821459 3.70539827 12.23765295 +Cu 3.85380261 3.70507984 12.24208777 +Cu 6.39518688 3.71478026 12.24867965 +Cu 2.5549733 5.91032056 12.20114314 +Cu 5.14361855 5.91350607 12.18522623 +Cu 7.72966815 5.90432024 12.267527 +Cu 0.04862255 0.05533116 14.15792095 +Cu 2.58729575 -0.04119449 14.3047081 +Cu 5.12089184 0.0043075 14.48730948 +Cu 1.23369651 2.22479237 14.48579781 +Cu 3.75951144 2.17806268 14.29901771 +Cu 6.28165495 2.26709419 14.34537075 +Cu 2.48557413 4.38199711 14.3481915 +Cu 5.05168156 4.49652926 14.53513537 +Cu 7.63818488 4.40674645 14.42005609 +C 6.93443465 1.76043367 16.49769414 +C 7.67259112 2.85170699 15.99351256 +C 6.62530433 0.60469589 15.72527507 +H 6.54107373 1.8159551 17.52042672 +H 7.77750164 3.68234471 16.70171722 +N 3.63276054 4.76467276 15.8888484 +C 3.72651781 4.12107958 17.20253573 +H 4.64969375 4.40476746 17.72467244 +H 2.87620027 4.42161745 17.83145778 +H 3.70904907 3.02604387 17.13712337 +H 3.0791531 6.07092247 16.04879321 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 218, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.41792e-20,'m^2/(molecule*s)'), n=2.6197, Ea=(108.919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01529, dn = +|- 0.0019556, dEa = +|- 0.0123163 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00146229 1.41965308 12.19820789 +Cu 2.57532251 1.43717151 12.21858642 +Cu 5.13422763 1.42187419 12.21681495 +Cu 1.28887913 3.66060712 12.21902721 +Cu 3.85105593 3.67078285 12.25187656 +Cu 6.41514649 3.67684234 12.18486804 +Cu 2.57129094 5.87693892 12.19674131 +Cu 5.11975722 5.86157849 12.27985008 +Cu 7.70182698 5.88927872 12.2049594 +Cu -0.0038074 -0.06189716 14.4289909 +Cu 2.5500853 -0.07595496 14.32337537 +Cu 5.09200941 -0.15925114 14.3407181 +Cu 1.29351607 2.15228497 14.29492091 +Cu 3.80049433 2.12502016 14.35564428 +Cu 6.49109917 2.18848348 14.23558395 +Cu 2.54075805 4.39487589 14.3983998 +Cu 5.15919011 4.40113566 14.56891341 +Cu 7.70469095 4.37798419 14.29986173 +N 5.15586184 2.72908911 15.60891512 +C 5.46406696 2.04379442 16.77211533 +H 6.30969448 2.43460408 17.35338692 +H 4.6117543 1.77487592 17.41322149 +H 5.8654316 0.90314681 16.40067024 +C 10.43741512 5.58374304 17.16361776 +C 10.2159809 6.25673551 15.83078208 +H 11.16681775 6.14266535 17.76549507 +H 9.50388421 5.53001742 17.73873052 +H 10.82483529 4.56370985 17.06567685 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 219, +label = "CC(C)[Pt] + CN[Pt] <=> CC(C)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33138e-16,'m^2/(molecule*s)'), n=2.54694, Ea=(96.4045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01304, dn = +|- 0.00166979, dEa = +|- 0.0105163 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02547254 1.48968242 12.20620499 +Cu 2.56399328 1.48172173 12.19458428 +Cu 5.15144596 1.46969253 12.31090938 +Cu 1.2643318 3.71185658 12.19601003 +Cu 3.85007642 3.70174216 12.19618284 +Cu 6.40977838 3.68881977 12.22324134 +Cu 2.54338183 5.93941796 12.20873956 +Cu 5.13239192 5.92611128 12.18704793 +Cu 7.71384033 5.94026967 12.24333651 +Cu -0.04677052 -0.00798844 14.24469288 +Cu 2.49463327 -0.00017293 14.28447013 +Cu 5.06234202 -0.05296087 14.47542308 +Cu 1.23225961 2.2167182 14.27808451 +Cu 3.78124614 2.22687009 14.29533323 +Cu 6.38129786 2.27100792 14.64986838 +Cu 2.5183529 4.41907327 14.27526001 +Cu 5.07639255 4.45797693 14.29547032 +Cu 7.64296935 4.41963078 14.30468158 +C 7.70053295 2.27816001 17.45731596 +C 5.33583786 3.09766586 17.43629102 +C 6.39424691 2.30443427 16.69010809 +H 8.14678575 3.27427585 17.57054264 +H 8.45280694 1.63095866 16.99790296 +H 7.51860673 1.91506412 18.48240013 +H 5.27214124 2.75139603 18.48049923 +H 5.5727332 4.16896718 17.48692181 +H 4.34360903 3.00736623 16.98683824 +H 5.88678485 1.05136164 16.55495256 +N 5.32873617 -0.1266518 16.51978763 +C 4.22228731 -0.27028835 17.4841511 +H 4.56748987 -0.1219943 18.51477443 +H 3.45431834 0.47375421 17.26296987 +H 3.75761098 -1.25591131 17.4222003 +H 6.07630819 -0.77362599 16.78172626 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 220, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.73619e-12,'m^2/(molecule*s)'), n=0.555333, Ea=(97.1628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01533, dn = +|- 0.00196042, dEa = +|- 0.0123466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03469751 1.50771286 12.22272791 +Cu 2.5467418 1.47758635 12.2223203 +Cu 5.13089269 1.50816276 12.24068356 +Cu 1.22935823 3.73885713 12.21605321 +Cu 3.84210634 3.72558198 12.21405393 +Cu 6.39475134 3.70777027 12.25589228 +Cu 2.54663833 5.9494874 12.20424713 +Cu 5.11155674 5.95560467 12.20600897 +Cu 7.67219482 5.95363875 12.20394408 +Cu -0.07364738 0.04445816 14.3049954 +Cu 2.50722134 0.02819246 14.4080977 +Cu 5.09083342 0.04272638 14.29324052 +Cu 1.2478789 2.264592 14.28089847 +Cu 3.78934064 2.25945992 14.29216436 +Cu 6.37698603 2.21662085 14.54793786 +Cu 2.50167622 4.48747751 14.29970998 +Cu 5.01507042 4.52398873 14.32940961 +Cu 7.68540888 4.51797802 14.34080926 +C 5.40620209 1.9302413 17.44586928 +C 7.86023477 2.22591726 17.28798374 +C 6.6573019 2.3136081 16.67748592 +H 5.58810472 1.90790049 18.52818552 +H 5.04780714 0.94228923 17.13770009 +H 4.59126867 2.63644038 17.25325036 +H 7.9638652 1.85145234 18.30694303 +H 8.78298788 2.57307445 16.82568877 +C 6.16177613 6.13022268 18.20009448 +C 6.23177943 5.60567013 16.98705436 +C 6.30721259 4.98999776 15.84299855 +H 6.94059103 6.78037459 18.58395662 +H 5.29897661 5.95300856 18.83393894 +H 6.58517267 3.66043767 16.09833163 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 221, +label = "C=CC[Pt] + CC#[Pt] <=> C=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77784e-11,'m^2/(molecule*s)'), n=0.746757, Ea=(159.666,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0259, dn = +|- 0.00329495, dEa = +|- 0.0207515 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03112149 1.50140487 12.28046067 +Cu 2.54325526 1.49287434 12.211698 +Cu 5.13057684 1.49887823 12.22755348 +Cu 1.2640868 3.70245741 12.23012739 +Cu 3.83763718 3.71750753 12.20859417 +Cu 6.40545667 3.70653443 12.23208481 +Cu 2.5654186 5.95278261 12.22590473 +Cu 5.11802009 5.9500128 12.21114035 +Cu 7.66142444 5.95865857 12.21239226 +Cu -0.03714777 -0.05140472 14.40225485 +Cu 2.49017268 0.04560276 14.4067743 +Cu 5.07116489 0.00687592 14.28378399 +Cu 1.31286435 2.28533486 14.40559717 +Cu 3.80418108 2.2624924 14.31271066 +Cu 6.31506167 2.28017605 14.45459026 +Cu 2.51183213 4.48253135 14.32564023 +Cu 5.07786893 4.47104756 14.31460839 +Cu 7.65856608 4.49671331 14.29707153 +C 5.74631934 1.31071078 17.34322084 +C 6.47456768 2.18102194 16.45313052 +C 5.40208307 1.62778655 18.61585649 +H 5.424366 0.34408585 16.95332843 +H 6.86865482 3.06225864 16.9775599 +H 7.74137824 1.49275259 16.07984689 +H 4.79511957 0.96403517 19.2217766 +H 5.68212205 2.57911996 19.05611716 +C 1.6580035 0.49998295 17.2029767 +C 1.08913212 0.86221974 15.84729814 +H 1.97993403 1.39544243 17.74958283 +H 0.90176724 -0.01272874 17.81226478 +H 2.52134039 -0.17019362 17.13188684 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 222, +label = "CCC[Pt] + C=CC#[Pt] <=> CCC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.95571e-20,'m^2/(molecule*s)'), n=2.65942, Ea=(128.508,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01981, dn = +|- 0.00252702, dEa = +|- 0.0159151 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05084201 1.50377417 12.22105072 +Cu 2.61370918 1.51168339 12.20294007 +Cu 5.1916705 1.5086109 12.21782027 +Cu 1.34482214 3.74009769 12.21856867 +Cu 3.89633776 3.75476968 12.2594548 +Cu 6.46080272 3.73975926 12.21981887 +Cu 2.62442178 5.96281706 12.21043822 +Cu 5.16600456 5.94481855 12.27354595 +Cu 7.75351274 5.95897689 12.21510391 +Cu 0.0492115 0.07170658 14.4145154 +Cu 2.63918491 0.04627869 14.30630119 +Cu 5.19924772 0.02873642 14.34378817 +Cu 1.35484387 2.25992271 14.31520137 +Cu 3.90902534 2.24236606 14.30075667 +Cu 6.49815854 2.25578379 14.31617143 +Cu 2.55553401 4.50743698 14.4107323 +Cu 5.26399902 4.41758542 14.4507464 +Cu 7.77157351 4.48064407 14.29875398 +C 5.9890932 4.84569954 17.45104509 +C 6.98177353 3.79291285 18.00235301 +C 5.07399031 4.24626317 16.41958804 +H 5.39553597 5.21059794 18.30016197 +H 6.54401151 5.69955088 17.0510184 +H 6.44841647 2.95239025 18.45450264 +H 7.6167214 4.25250632 18.76275119 +H 7.62624701 3.40011342 17.21195489 +H 4.49975454 3.41624245 16.86027027 +H 3.82884594 5.08959244 16.2359061 +C 10.02957711 6.39275851 17.13126204 +C 10.19232717 5.97093066 18.41243965 +C 10.64122084 5.85179851 15.94649424 +H 9.37527248 7.25465032 16.97922047 +H 10.81521986 5.12085261 18.66190797 +H 9.69811722 6.47942535 19.23087038 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 223, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.51631e-10,'m^2/(molecule*s)'), n=1.50058, Ea=(133.547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08335, dn = +|- 0.0103151, dEa = +|- 0.0649641 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00814391 1.47358485 12.21060971 +Cu 2.57671441 1.47282368 12.21172488 +Cu 5.13810207 1.4800826 12.21276228 +Cu 1.28279442 3.68367184 12.20177955 +Cu 3.86382028 3.69673309 12.22989441 +Cu 6.41184209 3.69801096 12.22691578 +Cu 2.56971351 5.92291088 12.20344157 +Cu 5.13937357 5.87875973 12.22721008 +Cu 7.70789981 5.92220083 12.20455004 +Cu -0.00215985 -0.06170924 14.27998846 +Cu 2.56766758 -0.06631049 14.28752375 +Cu 5.13634407 -0.06475795 14.31164301 +Cu 1.28167513 2.1588992 14.30575569 +Cu 3.80730688 2.16086332 14.38153774 +Cu 6.46084623 2.16889702 14.37464663 +Cu 2.53615893 4.40206003 14.29704888 +Cu 5.12132383 4.4192499 14.7680604 +Cu 7.71564541 4.39647518 14.30661342 +C 4.97793061 4.70279144 16.8752911 +C 5.13362609 2.75360754 15.69926923 +H 5.88063825 4.45973287 17.42564661 +H 4.90794021 5.78047902 16.7127091 +H 4.0732875 4.33203557 17.34496413 +H 5.16349373 2.35890982 16.71292019 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 224, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.92796e-14,'m^2/(molecule*s)'), n=-0.0495798, Ea=(53.0393,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00372, dn = +|- 0.000477877, dEa = +|- 0.00300966 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0280751 1.40853172 12.27525423 +Cu 2.55916946 1.40117855 12.18807269 +Cu 5.15814406 1.4244087 12.24682135 +Cu 1.27332154 3.63351574 12.19572111 +Cu 3.85235799 3.63095995 12.19034265 +Cu 6.42567506 3.61797562 12.21573635 +Cu 2.57169262 5.86550651 12.21822238 +Cu 5.12627362 5.8671568 12.21076813 +Cu 7.71767547 5.85764729 12.21423404 +Cu 0.03434382 -0.15572054 14.3504129 +Cu 2.57686754 -0.14385162 14.2909754 +Cu 5.13188023 -0.10431613 14.33500217 +Cu 1.28950007 2.10227268 14.2914276 +Cu 3.80486243 2.08653108 14.26938218 +Cu 6.28931067 2.09775407 14.91164489 +Cu 2.55270981 4.29860173 14.27144506 +Cu 5.1349853 4.30046013 14.25428281 +Cu 7.68783737 4.28545785 14.31236672 +C 5.17580578 3.43338626 17.42543623 +C 7.57752799 2.77730984 17.52867748 +C 6.39345692 2.69975537 16.9039673 +H 5.18977531 3.4755462 18.52144794 +H 4.23434146 2.97471481 17.11686398 +H 5.15358636 4.46472525 17.05431458 +H 7.71666378 3.41558157 18.40291931 +H 8.43725398 2.1878389 17.2258796 +O 7.32109417 0.00771161 16.38139963 +C 5.14174518 0.16588612 17.34065994 +C 6.19260348 0.59307284 16.32346996 +H 4.22346529 0.74458576 17.27096311 +H 4.90461 -0.88658534 17.15614657 +H 5.5666578 0.24759853 18.34672727 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 225, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.46944e-16,'m^2/(molecule*s)'), n=0.705261, Ea=(131.697,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02031, dn = +|- 0.0025899, dEa = +|- 0.0163111 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01999305 1.41013871 12.27589257 +Cu 2.55711421 1.4073346 12.20661205 +Cu 5.14538723 1.43078442 12.21416041 +Cu 1.27447659 3.64619186 12.20080692 +Cu 3.8491332 3.65817509 12.19358446 +Cu 6.42341687 3.6498752 12.19907279 +Cu 2.58164061 5.89280842 12.22882798 +Cu 5.13467262 5.86557753 12.26519117 +Cu 7.68882645 5.88116065 12.24346911 +Cu -0.01039698 -0.10165758 14.49307202 +Cu 2.61406064 -0.03698891 14.43427877 +Cu 5.15431069 -0.07121191 14.30481396 +Cu 1.28600519 2.16149399 14.30831137 +Cu 3.82800958 2.12457952 14.26501966 +Cu 6.41972775 2.173526 14.45242623 +Cu 2.5467598 4.36599718 14.29356599 +Cu 5.09733224 4.25379171 14.29292323 +Cu 7.71274065 4.36147291 14.30866886 +C 5.43511619 2.84312687 17.21761029 +C 6.07374462 3.08049723 18.59441776 +C 6.04518377 3.71262751 16.10320805 +H 5.50158576 1.77123686 16.99026756 +H 4.35692538 3.05377919 17.26416565 +H 7.13063831 2.79889066 18.5886927 +H 5.57032861 2.48626093 19.36250976 +H 6.00762197 4.13279134 18.88592898 +H 7.05595813 4.03290943 16.41667758 +H 5.51926642 4.98696756 16.08490988 +N 5.20436338 6.28266202 15.90994191 +C 5.08754409 6.90284783 17.23957376 +H 6.02139747 6.79059294 17.80671136 +H 4.87122671 7.9731848 17.17037285 +H 4.27731698 6.43878639 17.81832783 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 226, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.18928e-18,'m^2/(molecule*s)'), n=2.09608, Ea=(80.1098,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01916, dn = +|- 0.00244562, dEa = +|- 0.0154025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01273252 1.47651121 12.20590864 +Cu 2.58021123 1.47552149 12.18698169 +Cu 5.15828729 1.48638443 12.18457255 +Cu 1.29105528 3.71146907 12.19905424 +Cu 3.88300732 3.72144826 12.21209111 +Cu 6.41825068 3.72215178 12.24428988 +Cu 2.58204907 5.9295582 12.18651666 +Cu 5.16170843 5.91662402 12.23941912 +Cu 7.71136317 5.92062722 12.22851614 +Cu 0.04275295 -0.03882177 14.28815199 +Cu 2.63610457 0.03248092 14.31777386 +Cu 5.19715255 -0.01379785 14.27184581 +Cu 1.34772535 2.21978125 14.26557409 +Cu 3.9111877 2.21654182 14.24505331 +Cu 6.4743916 2.2027804 14.28163507 +Cu 2.62948276 4.43672884 14.29083304 +Cu 5.17520397 4.41563447 14.78438702 +Cu 7.77719634 4.41040094 14.33085223 +C 5.51107731 2.58271061 17.25691507 +C 7.43674664 4.10921693 16.79475285 +C 6.1559011 3.74249197 16.5299963 +H 6.05071227 1.65165836 17.04797481 +H 4.4676277 2.43526113 16.97809423 +H 5.54894436 2.76148048 18.33710904 +H 7.8186264 5.09801454 16.54912673 +H 8.08622807 3.49343635 17.41749689 +O 3.97572011 5.17173838 17.34483767 +O 5.6664898 6.53286025 16.66370184 +C 5.00848974 5.49495325 16.49219383 +H 3.92270354 5.88861887 18.00651558 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 227, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.92355e-10,'m^2/(molecule*s)'), n=0.724506, Ea=(158.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03704, dn = +|- 0.00468544, dEa = +|- 0.0295088 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01146918 1.46390934 12.22741445 +Cu 2.5580821 1.47742919 12.20634409 +Cu 5.13096691 1.4628509 12.21823537 +Cu 1.28053352 3.70494923 12.22341335 +Cu 3.83442671 3.70589007 12.21768791 +Cu 6.4132262 3.69908156 12.19466428 +Cu 2.56256623 5.91719367 12.20383748 +Cu 5.11159579 5.93257694 12.22651666 +Cu 7.70427329 5.92743093 12.21204942 +Cu -0.08064147 -0.03770112 14.37643601 +Cu 2.50986532 -0.02392664 14.30233277 +Cu 5.08918776 -0.05176489 14.31943742 +Cu 1.23585119 2.19453039 14.31584327 +Cu 3.80075655 2.1907762 14.31025026 +Cu 6.36347755 2.23898499 14.31225722 +Cu 2.51794993 4.41385937 14.39003311 +Cu 5.0956644 4.41269013 14.29921307 +Cu 7.64639253 4.41488089 14.30484983 +O 5.43323002 2.08822949 17.82818313 +O 7.67475454 2.52450988 17.78474431 +C 6.70907776 1.92066531 17.3891124 +H 5.42577274 2.7855355 18.51915908 +C 10.30804028 6.20071854 16.06506315 +H 10.83703193 5.43598302 16.64998961 +H 9.26693227 6.17400158 16.43084851 +H 10.60009445 7.33387252 16.55078124 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 228, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.6614e-12,'m^2/(molecule*s)'), n=0.686523, Ea=(156.276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01942, dn = +|- 0.00247745, dEa = +|- 0.0156029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01325054 1.48080871 12.2136191 +Cu 2.54858207 1.48114024 12.21677803 +Cu 5.14876647 1.46027076 12.28517163 +Cu 1.27058285 3.69936418 12.21026659 +Cu 3.84676463 3.68736936 12.19435788 +Cu 6.4168525 3.6957896 12.20688021 +Cu 2.54218534 5.92845062 12.21528116 +Cu 5.13617489 5.92038184 12.18574667 +Cu 7.70794309 5.90392845 12.26516428 +Cu -0.03334138 -0.04378713 14.25211766 +Cu 2.50082664 -0.02396835 14.29308642 +Cu 5.073871 -0.05210372 14.43006733 +Cu 1.24051691 2.20526547 14.36102576 +Cu 3.79217196 2.19943927 14.30552335 +Cu 6.3789037 2.24479806 14.39504571 +Cu 2.53538174 4.4040305 14.28747209 +Cu 5.06607123 4.43755043 14.26939823 +Cu 7.66146387 4.39567961 14.39998162 +C 6.96349927 3.90315422 17.14464482 +C 7.45866951 2.97255554 16.02179466 +H 5.98063101 4.32903471 16.92526387 +H 7.65176467 4.72859355 17.34036045 +H 6.87176024 3.33618873 18.08273763 +H 8.4067334 2.5144676 16.37295324 +H 6.68496031 1.7272237 16.61487136 +N 5.42052588 -0.13524371 16.50175463 +C 6.04498992 0.73954157 16.99116314 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 229, +label = "CC=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05045e-13,'m^2/(molecule*s)'), n=1.5739, Ea=(102.104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02345, dn = +|- 0.0029864, dEa = +|- 0.0188083 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00287277 1.46770264 12.20033207 +Cu 2.56924372 1.46891564 12.20135841 +Cu 5.13716327 1.46760965 12.20579749 +Cu 1.28751814 3.66312423 12.21300327 +Cu 3.87302496 3.70490259 12.2498429 +Cu 6.41093621 3.70151667 12.24006989 +Cu 2.57860308 5.92094523 12.21138623 +Cu 5.14031527 5.90450926 12.23695615 +Cu 7.69980304 5.91965105 12.21032057 +Cu -0.06371729 -0.01628813 14.34676317 +Cu 2.6405588 -0.01402808 14.33822059 +Cu 5.13930702 -0.06981713 14.30953257 +Cu 1.28654757 2.13913065 14.40013868 +Cu 3.86668673 2.1685216 14.32550893 +Cu 6.40673789 2.16838443 14.31142832 +Cu 2.55379876 4.38510135 14.29474689 +Cu 5.12108744 4.33767808 14.61275443 +Cu 7.72456788 4.38427099 14.28634328 +C 3.03010976 4.60656917 17.73863977 +C 4.506355 4.3650049 17.73543197 +C 5.36580002 4.49672362 16.6953044 +H 2.66196664 4.93610566 16.76281902 +H 2.48837543 3.69507582 18.01455164 +H 2.75615523 5.3603905 18.48588703 +H 4.91578137 4.08723864 18.71062615 +H 6.41599636 4.33661927 16.95338657 +C 1.2721316 1.05942597 17.1217807 +C 1.29740572 0.50799918 15.71200473 +H 1.04357673 2.12792293 17.1590172 +H 0.51687859 0.54745092 17.72979099 +H 2.24113192 0.90733858 17.61534242 +H 1.37061744 -0.89861624 16.00829518 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 230, +label = "C=C(C)[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01435e-09,'m^2/(molecule*s)'), n=-0.321565, Ea=(126.988,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0266, dn = +|- 0.0033825, dEa = +|- 0.0213029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01530866 1.49722884 12.22100593 +Cu 2.57120404 1.49106615 12.18171804 +Cu 5.14889151 1.49332041 12.23161022 +Cu 1.25846191 3.73433211 12.21243323 +Cu 3.8558284 3.72230615 12.19587837 +Cu 6.4289542 3.69824145 12.26981126 +Cu 2.56115638 5.94518744 12.19590095 +Cu 5.11425981 5.96102873 12.21928988 +Cu 7.72418864 5.94774846 12.26102372 +Cu -0.02820571 0.05275138 14.36065191 +Cu 2.56815085 0.07305516 14.29871008 +Cu 5.16348308 0.05712576 14.4017481 +Cu 1.31462712 2.28118275 14.2449612 +Cu 3.83344425 2.29005786 14.27478711 +Cu 6.4183085 2.35461011 14.57120884 +Cu 2.56059544 4.50557743 14.29151636 +Cu 5.11924403 4.52430077 14.28108606 +Cu 7.6993707 4.52203421 14.41536875 +C 5.28325721 3.82454837 17.40936918 +C 7.77424426 3.77299652 17.18141517 +C 6.56204 3.37001253 16.74709312 +H 5.43116939 3.98177789 18.48490051 +H 4.48072843 3.09340358 17.27808048 +H 4.92423503 4.76662283 16.98068248 +H 7.88054271 4.48372248 18.00344068 +H 8.70213424 3.36964806 16.78644582 +C 6.47151758 0.6400082 16.00026266 +H 7.34769976 0.32707416 16.58563221 +H 5.58313808 0.34619612 16.58003562 +H 6.52616458 2.02021806 16.34616334 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 231, +label = "CC(O)[Pt] + NC#[Pt] <=> CC(O)=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74661e-08,'m^2/(molecule*s)'), n=0.544267, Ea=(88.5782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01373, dn = +|- 0.00175686, dEa = +|- 0.0110647 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0165501 1.49580737 12.29196093 +Cu 2.55495198 1.48551799 12.21568059 +Cu 5.14805211 1.49538326 12.23351128 +Cu 1.28005342 3.68928815 12.21955357 +Cu 3.84343041 3.71495223 12.20096963 +Cu 6.4172802 3.69607892 12.21393747 +Cu 2.57766861 5.94727335 12.23105968 +Cu 5.12687021 5.94357076 12.20244163 +Cu 7.68890954 5.94790871 12.19330836 +Cu -0.03868414 -0.03746366 14.394992 +Cu 2.52452037 0.01811205 14.33079576 +Cu 5.08231255 0.01756332 14.29443697 +Cu 1.3173932 2.25983922 14.43168185 +Cu 3.80392912 2.26330157 14.30400788 +Cu 6.30006419 2.30298852 14.48076369 +Cu 2.51266096 4.47533814 14.3296544 +Cu 5.08108182 4.47164216 14.2859026 +Cu 7.67821406 4.49145061 14.25214493 +O 6.84048293 3.47494991 17.23104723 +C 5.66455786 1.47349593 17.46531375 +C 6.4710105 2.34367291 16.53457313 +H 4.68038906 1.92988923 17.62420417 +H 6.15081478 1.38689853 18.44596986 +H 5.51842245 0.47862294 17.04292879 +H 7.67218546 1.69063416 16.23341521 +H 7.34887706 4.05028387 16.6234903 +N 1.45266857 0.3188508 17.05275294 +C 0.88736166 0.8400685 15.93087103 +H 1.54346529 -0.67773919 17.19919989 +H 1.71183476 0.9055925 17.83754923 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 232, +label = "CCO[Pt] + C[Pt] <=> C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.92865e-05,'m^2/(molecule*s)'), n=-0.244, Ea=(113.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03202, dn = +|- 0.00406015, dEa = +|- 0.0255707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03709541 1.50828376 12.21731571 +Cu 2.61372741 1.50891389 12.1962696 +Cu 5.19644101 1.52013245 12.21351612 +Cu 1.34029578 3.74131372 12.19623355 +Cu 3.91264925 3.73366241 12.22633994 +Cu 6.46488643 3.74442356 12.23393973 +Cu 2.60941003 5.97310351 12.22715994 +Cu 5.21493388 5.95645726 12.2862622 +Cu 7.75859387 5.97184642 12.20974712 +Cu 0.06811226 0.04528563 14.31981532 +Cu 2.6600376 0.05017472 14.43526366 +Cu 5.19715749 0.04466427 14.37249286 +Cu 1.32961463 2.2809215 14.28212285 +Cu 3.87645979 2.26263004 14.28255127 +Cu 6.53956636 2.28544145 14.344747 +Cu 2.62837921 4.50020527 14.29572437 +Cu 5.19952995 4.5015399 14.41974981 +Cu 7.80884052 4.51040021 14.28194955 +O 5.46762388 3.30017211 16.23079494 +C 5.91346007 3.83166324 17.50108732 +C 4.85531901 4.72039851 18.14140942 +H 6.16454607 2.9867247 18.15393712 +H 6.83389156 4.39636432 17.31722273 +H 4.62371903 5.57107645 17.49410383 +H 3.9313321 4.16173921 18.31256712 +H 5.21051494 5.10148326 19.10312232 +C 4.03617645 1.07942002 15.9540854 +H 4.80087799 0.46400594 16.46281229 +H 3.12630436 0.98383316 16.56192556 +H 4.72254893 2.36994585 16.2388882 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 233, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40911e-11,'m^2/(molecule*s)'), n=0.988012, Ea=(7.47488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0023, dn = +|- 0.000296054, dEa = +|- 0.00186454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01030611 1.47538828 12.23597556 +Cu 2.56979459 1.43924473 12.21913625 +Cu 5.14946022 1.47595166 12.24043749 +Cu 1.28922468 3.68486706 12.19281687 +Cu 3.85299206 3.68711522 12.20071047 +Cu 6.42183354 3.69358628 12.19479164 +Cu 2.56919167 5.9190784 12.21980036 +Cu 5.13870083 5.91777012 12.23116888 +Cu 7.70837247 5.91846747 12.22558678 +Cu -0.03507194 -0.01117414 14.34500555 +Cu 2.57438471 -0.17665129 14.49494929 +Cu 5.17421406 -0.01334863 14.34626263 +Cu 1.30520448 2.12337411 14.32261144 +Cu 3.8332074 2.12446859 14.32780066 +Cu 6.42658594 2.30396124 14.55245683 +Cu 2.57026359 4.38359852 14.30487053 +Cu 5.00947831 4.3914877 14.33252188 +Cu 7.83685538 4.38966887 14.30375743 +O 7.87126447 4.34818833 17.60146665 +C 6.52694368 4.37790949 17.08420449 +C 6.43330844 4.34524111 15.59003881 +H 5.93778078 3.548285 17.50635268 +H 6.09652494 5.3070913 17.4734211 +H 8.30211959 3.55399601 17.25025406 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 234, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.50034e-16,'m^2/(molecule*s)'), n=1.04558, Ea=(99.4177,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0134, dn = +|- 0.00171472, dEa = +|- 0.0107993 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {15,S} +13 O u0 p2 c0 {14,D} +14 *2 C u0 p0 c0 {12,S} {13,D} {16,S} +15 H u0 p0 c0 {12,S} +16 *4 X u0 p0 c0 {14,S} +products: +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0069759 1.52104976 12.25065677 +Cu 2.59082638 1.50032167 12.191898 +Cu 5.18044614 1.52626862 12.24419006 +Cu 1.29901126 3.72955899 12.18456221 +Cu 3.86575594 3.72613884 12.18778867 +Cu 6.43600795 3.70934974 12.22508585 +Cu 2.60411406 5.96649963 12.20842814 +Cu 5.15010112 5.96801752 12.19697551 +Cu 7.74130336 5.96136004 12.19301565 +Cu 0.04602274 0.05413048 14.32071129 +Cu 2.62322411 0.04362059 14.27991583 +Cu 5.15513563 0.06599361 14.30158347 +Cu 1.35878677 2.29036294 14.27194079 +Cu 3.86343846 2.29444243 14.29659585 +Cu 6.39384422 2.32025408 14.86420626 +Cu 2.5899448 4.50373788 14.28389793 +Cu 5.15990967 4.50719398 14.24656488 +Cu 7.74258113 4.48810107 14.25057285 +C 5.44288233 3.59028933 17.67271732 +C 5.49418466 3.49907434 19.2060596 +C 6.73982963 3.13420189 17.0271309 +H 4.59980895 2.98528155 17.32826673 +H 5.21818871 4.61978787 17.36909806 +H 5.65876779 2.46698963 19.52430056 +H 4.54845412 3.83252552 19.63884236 +H 6.2946755 4.11602518 19.62175822 +H 7.41894017 2.63433806 17.71385642 +H 7.30326959 3.92483613 16.53056374 +O 5.5398593 0.64871639 17.12724683 +O 7.71749966 0.46175573 16.53158035 +C 6.62618882 1.0552429 16.37772794 +H 5.85541802 -0.05024945 17.73265227 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 235, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.16576e-06,'m^2/(molecule*s)'), n=0.0757776, Ea=(16.5089,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01395, dn = +|- 0.00178487, dEa = +|- 0.0112411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0034254 1.49225658 12.20246336 +Cu 2.59943408 1.50486774 12.21642166 +Cu 5.14550585 1.48868038 12.22335097 +Cu 1.27759324 3.71562623 12.23137819 +Cu 3.85991316 3.71296077 12.22146866 +Cu 6.42746718 3.71346953 12.20079757 +Cu 2.5714562 5.93757287 12.20726388 +Cu 5.14797148 5.9309768 12.20914833 +Cu 7.70431621 5.92365264 12.2309734 +Cu 0.03558471 0.02336579 14.29007463 +Cu 2.60695879 0.05825317 14.31050464 +Cu 5.13425622 -0.04172581 14.31458294 +Cu 1.35166778 2.24504898 14.31817007 +Cu 3.93314712 2.27641474 14.44199209 +Cu 6.50014606 2.16932178 14.31558974 +Cu 2.54304675 4.48133847 14.32434506 +Cu 5.11272192 4.53268693 14.32939185 +Cu 7.6576217 4.41901849 14.45092288 +C 5.73777838 3.28817825 18.32457829 +C 5.77237024 3.30764121 16.99761842 +C 5.80523789 3.33722103 15.70875074 +H 5.55943015 4.19379831 18.8943705 +H 5.88630456 2.3681629 18.87930908 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 236, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.30043e-12,'m^2/(molecule*s)'), n=0.760543, Ea=(63.656,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05397, dn = +|- 0.00677196, dEa = +|- 0.0426496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00707653 1.42011519 12.23391643 +Cu 2.57296694 1.39796582 12.20812222 +Cu 5.15211958 1.42168665 12.22892703 +Cu 1.28000171 3.6428337 12.20042313 +Cu 3.86475992 3.64319905 12.19627787 +Cu 6.43029196 3.63303657 12.217227 +Cu 2.57152953 5.86568727 12.20432699 +Cu 5.1348172 5.89504891 12.22817527 +Cu 7.71610675 5.8951414 12.23218506 +Cu -0.01397232 -0.11194955 14.40356176 +Cu 2.57771026 -0.14793125 14.52544036 +Cu 5.17336244 -0.09963156 14.3843837 +Cu 1.3326114 2.06753234 14.3010907 +Cu 3.84003346 2.07877893 14.29726589 +Cu 6.45028066 2.1837828 14.4419828 +Cu 2.58166994 4.30172259 14.2763774 +Cu 5.07539116 4.34797982 14.2766795 +Cu 7.8106331 4.35568176 14.29832034 +O 6.37585904 3.79261757 17.92602513 +C 6.40497076 4.08828492 16.75366724 +C 6.43065698 4.85737149 15.65127539 +H 6.4193454 2.86651574 15.93772054 +N 6.39186056 0.61754779 17.05600187 +C 6.4192674 0.73921728 15.72882779 +H 6.35642635 -0.29999577 17.48389634 +H 6.39864161 1.40971638 17.68967446 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 237, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21311e-17,'m^2/(molecule*s)'), n=2.02372, Ea=(131.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00296, dn = +|- 0.000381397, dEa = +|- 0.00240203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02265597 1.47673688 12.22842558 +Cu 2.57084612 1.47869838 12.21861902 +Cu 5.12968824 1.48233966 12.23743151 +Cu 1.27907909 3.69993456 12.19651033 +Cu 3.8515552 3.69108841 12.21215434 +Cu 6.40908876 3.69187404 12.22578141 +Cu 2.5561163 5.93968165 12.21141218 +Cu 5.15900164 5.91424361 12.25992081 +Cu 7.70062389 5.93192765 12.20903367 +Cu 0.01327997 -0.06100017 14.31253819 +Cu 2.56027567 -0.04019315 14.42783676 +Cu 5.15652821 -0.06876216 14.35099507 +Cu 1.2229667 2.20304171 14.29259297 +Cu 3.68629065 2.28251399 14.39204697 +Cu 6.4807667 2.17006716 14.4328852 +Cu 2.50740161 4.45636534 14.27672643 +Cu 5.10324431 4.39810212 14.39628703 +Cu 7.68163245 4.40821847 14.29076993 +N 5.09531442 2.59591093 15.75087685 +C 5.14397499 3.05735262 17.14018926 +H 5.62929009 2.32382104 17.79356767 +H 5.74972825 3.97070947 17.1705214 +H 4.1524552 3.29648129 17.53914833 +O 3.51779364 0.20462657 18.0800414 +C 3.75034771 0.52230892 16.96648048 +C 4.04080908 0.84471598 15.72526888 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 238, +label = "CC(C)[Pt] + CC=C[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.78927e-17,'m^2/(molecule*s)'), n=1.64279, Ea=(119.924,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02747, dn = +|- 0.00349089, dEa = +|- 0.0219855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04712907 1.50656083 12.2208755 +Cu 2.53611293 1.49891264 12.18920293 +Cu 5.12366998 1.5030447 12.22540209 +Cu 1.25062694 3.72459002 12.18743324 +Cu 3.8465996 3.72833887 12.23348379 +Cu 6.36883217 3.70846688 12.27441451 +Cu 2.54999854 5.95004025 12.20360742 +Cu 5.11086725 5.93278944 12.2377648 +Cu 7.67142978 5.9555256 12.19223134 +Cu -0.061329 0.02889531 14.31354446 +Cu 2.52107971 0.04227888 14.29030307 +Cu 5.07667094 0.00699973 14.2880354 +Cu 1.23842107 2.25852375 14.27016693 +Cu 3.78528156 2.25190154 14.27433315 +Cu 6.38029645 2.19368973 14.54233598 +Cu 2.50467321 4.47624223 14.29112907 +Cu 5.04567885 4.51814547 14.56196088 +Cu 7.66741016 4.49039211 14.25456961 +C 7.59681925 2.57706084 17.33988552 +C 5.38834927 1.42000828 17.37624221 +C 6.32560233 2.29163418 16.56963787 +H 7.37168212 2.92451697 18.36017024 +H 8.22557512 3.32233759 16.8509104 +H 8.19885824 1.6642662 17.44602486 +H 5.81477982 0.41592203 17.47940823 +H 5.26844228 1.81470243 18.3961866 +H 4.40038905 1.310433 16.92079444 +H 5.6825564 3.51478412 16.44048672 +C 3.11666644 4.19629994 17.90526326 +C 4.39524203 4.9500459 17.73547049 +C 5.33967133 4.75208679 16.7816315 +H 2.2581203 4.87707406 17.93724136 +H 2.95945979 3.48043463 17.09756773 +H 3.10727596 3.64855264 18.8562726 +H 4.57483309 5.737585 18.47271036 +H 6.26133342 5.32530631 16.89203166 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 239, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0883e-13,'m^2/(molecule*s)'), n=1.96911, Ea=(97.4178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00583, dn = +|- 0.000748392, dEa = +|- 0.00471335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0048638 1.47540317 12.21861326 +Cu 2.56546123 1.46869417 12.19255815 +Cu 5.15195902 1.46769596 12.21399026 +Cu 1.2819093 3.69450311 12.23572956 +Cu 3.86851664 3.70209046 12.2123708 +Cu 6.43043862 3.67553845 12.2316889 +Cu 2.58467441 5.9312518 12.21162188 +Cu 5.13505856 5.90739858 12.26716659 +Cu 7.71095147 5.88116297 12.20870947 +Cu 0.04470362 -0.01409196 14.43481551 +Cu 2.6169565 -0.0360859 14.29518542 +Cu 5.1394496 -0.0762356 14.2889594 +Cu 1.36030772 2.20337253 14.31060181 +Cu 3.84441143 2.17180406 14.27897353 +Cu 6.31774239 2.09341351 14.42357202 +Cu 2.64003583 4.44049156 14.30449121 +Cu 5.17892379 4.39307166 14.416976 +Cu 7.78323054 4.45904915 14.42855465 +N 6.68327038 3.53095719 15.75186479 +C 6.34866623 3.79426034 17.14567258 +H 7.23778686 3.78003393 17.78874006 +H 5.91349767 4.79795265 17.21960708 +H 5.62184474 3.07164942 17.53803183 +C 9.13570235 1.64107473 17.96713071 +C 8.42025689 1.70474218 16.85534416 +C 7.71524106 1.70982624 15.76922174 +H 10.13025959 2.07348017 18.02450848 +H 8.76091213 1.13186151 18.84952261 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 240, +label = "CC[Pt] + C#[Pt] <=> CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47543e-13,'m^2/(molecule*s)'), n=1.67486, Ea=(110.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02109, dn = +|- 0.00268932, dEa = +|- 0.0169373 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01675302 1.47280755 12.21195632 +Cu 2.56312057 1.47341042 12.22824649 +Cu 5.13650177 1.45722895 12.19096762 +Cu 1.28245332 3.68308622 12.23030172 +Cu 3.86064629 3.70255954 12.20215032 +Cu 6.43870227 3.70562197 12.2117509 +Cu 2.57963331 5.93130484 12.21991577 +Cu 5.15012131 5.93312408 12.22343441 +Cu 7.69701673 5.89832149 12.28540634 +Cu -0.02183424 -0.05789078 14.40816237 +Cu 2.61726198 -0.02531771 14.46322847 +Cu 5.15274655 -0.0523746 14.32520621 +Cu 1.35663583 2.24630308 14.4219169 +Cu 3.90630883 2.19162899 14.30327292 +Cu 6.3976488 2.16391697 14.24402025 +Cu 2.63665292 4.4292758 14.27172464 +Cu 5.18450318 4.40935789 14.31320965 +Cu 7.74998762 4.39398336 14.51691652 +C 9.02101754 3.8597232 17.3144679 +C 8.15963696 3.29502693 16.19710195 +H 8.56477055 4.7840224 17.69028378 +H 10.03455798 4.11065747 16.9922523 +H 9.08841831 3.16911913 18.16426724 +H 7.21990025 2.90256365 16.60605604 +H 8.60233097 1.87559879 16.08378628 +C 1.22989588 0.63769587 15.73183957 +H 1.39154648 0.29986926 16.7623666 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 241, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.70606e-16,'m^2/(molecule*s)'), n=0.705481, Ea=(126.776,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02676, dn = +|- 0.00340284, dEa = +|- 0.021431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00363137 1.48111634 12.23637614 +Cu 2.57436186 1.49274293 12.19844261 +Cu 5.1553801 1.50296535 12.20961563 +Cu 1.28667307 3.71438633 12.18669574 +Cu 3.87523529 3.7271898 12.20737154 +Cu 6.41651978 3.72432628 12.23584532 +Cu 2.59562627 5.95602081 12.22346901 +Cu 5.12673734 5.93657478 12.27524291 +Cu 7.71347863 5.94268737 12.19469064 +Cu 0.00173721 0.08728114 14.45998912 +Cu 2.62473933 0.05908336 14.27870788 +Cu 5.14843033 0.05714462 14.29327569 +Cu 1.3312345 2.27624149 14.29264495 +Cu 3.87450837 2.28204899 14.30377834 +Cu 6.44322143 2.2832468 14.3428091 +Cu 2.57620404 4.48777423 14.25778942 +Cu 5.18549262 4.49424437 14.48444207 +Cu 7.75823827 4.49295026 14.28807267 +C 6.15400762 5.20617311 17.33726532 +C 5.77292608 5.42278912 18.81085448 +C 4.98399999 4.9286225 16.4046509 +H 6.71981408 6.07531226 16.97177926 +H 6.86220725 4.36608295 17.28099672 +H 5.14003619 6.30525755 18.93445512 +H 6.66945409 5.56123453 19.42346671 +H 5.22546484 4.56136831 19.20397292 +H 4.22071534 4.30795015 16.89804585 +H 4.18200929 6.14683934 16.3528201 +C 1.65858332 7.94257675 18.21973998 +C 2.25366225 7.0749653 17.15141525 +C 3.48063382 7.24104572 16.58635342 +H 0.70558883 8.37505427 17.88983073 +H 1.43814949 7.35027983 19.11650745 +H 2.32814592 8.7590595 18.49608596 +H 1.6462089 6.2194804 16.84899217 +H 4.11502194 8.03507253 16.9854885 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 242, +label = "[Pt]NN=O + O=C=C[Pt] <=> O=C=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62957e-17,'m^2/(molecule*s)'), n=2.34425, Ea=(63.7887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02101, dn = +|- 0.00267831, dEa = +|- 0.0168679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00758672 1.48180145 12.19553104 +Cu 2.56601741 1.47312148 12.21043758 +Cu 5.12794477 1.4754449 12.20018981 +Cu 1.25296701 3.72341831 12.22259072 +Cu 3.84525424 3.71142551 12.18929546 +Cu 6.42460544 3.69494056 12.23397381 +Cu 2.56083474 5.9463133 12.22830081 +Cu 5.130067 5.94744347 12.23462311 +Cu 7.72110508 5.92941302 12.31719887 +Cu 0.01070287 0.01333457 14.37395386 +Cu 2.55018831 0.0285635 14.36757956 +Cu 5.11003383 0.04474645 14.4518505 +Cu 1.2597346 2.22660835 14.27614192 +Cu 3.79075273 2.25451208 14.29608271 +Cu 6.35454201 2.21098038 14.29627033 +Cu 2.51273939 4.44741953 14.28447987 +Cu 5.06550456 4.45856188 14.2652426 +Cu 7.65140461 4.41754883 14.43212304 +O 7.02079512 5.49515149 16.97481889 +N 7.10581599 3.28800429 17.17773671 +N 7.20758904 4.35430694 16.46236068 +H 6.82863018 3.50191619 18.14519318 +O 6.62225795 -0.82648594 17.63447939 +C 6.57017078 0.9437298 15.87212406 +C 6.5871898 -0.00943908 16.78113074 +H 6.84872902 2.11134563 16.52746965 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 243, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02429e-07,'m^2/(molecule*s)'), n=-0.591919, Ea=(72.3424,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00887, dn = +|- 0.00113726, dEa = +|- 0.00716241 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01881308 1.4892795 12.21872183 +Cu 2.56849116 1.47949491 12.17064843 +Cu 5.1546819 1.4901344 12.216338 +Cu 1.28446821 3.70405017 12.1778558 +Cu 3.85470991 3.70494698 12.18224603 +Cu 6.42377378 3.68991881 12.2026122 +Cu 2.57131161 5.93522481 12.18735847 +Cu 5.13886123 5.93036741 12.17553211 +Cu 7.70985976 5.9329172 12.17206326 +Cu 0.03418512 -0.06798244 14.26407731 +Cu 2.58078017 -0.03422489 14.2457873 +Cu 5.13921388 -0.04930795 14.26173712 +Cu 1.30620229 2.20120094 14.25206265 +Cu 3.84044288 2.19742137 14.25331041 +Cu 6.41724405 2.16122372 14.52721325 +Cu 2.57180723 4.42093242 14.27475706 +Cu 5.15032335 4.41076848 14.25403776 +Cu 7.72643461 4.42551231 14.24328785 +O 7.31803171 3.18493213 17.14978623 +C 5.17582371 2.274605 17.45067412 +C 6.46814561 2.21054981 16.65249745 +H 4.63250262 3.1904721 17.19054161 +H 5.36741948 2.30513842 18.52921836 +H 4.52771284 1.42776294 17.21681385 +H 6.96643198 1.09701884 16.83511808 +H 8.06559507 3.2831077 16.52386478 +O -0.8573642 -0.97794877 17.8853442 +C 1.33125483 0.08608438 17.79040035 +C -0.15764443 -0.06943262 17.57029512 +H 1.84050881 -0.65759308 17.16758907 +H 1.67863897 1.0798755 17.5152831 +H 1.55949961 -0.1223395 18.84115423 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 244, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.08213e-12,'m^2/(molecule*s)'), n=0.412104, Ea=(42.3514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04015, dn = +|- 0.00507118, dEa = +|- 0.0319381 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00049024 1.48481585 12.20212246 +Cu 2.58690218 1.47642487 12.17079552 +Cu 5.17019804 1.4871875 12.22202328 +Cu 1.28988392 3.71303341 12.20538054 +Cu 3.88675939 3.71715915 12.21691783 +Cu 6.43299452 3.71426548 12.23570563 +Cu 2.59231725 5.93924861 12.2082037 +Cu 5.16197801 5.92682724 12.22768872 +Cu 7.69628762 5.93708905 12.2827471 +Cu 0.04391189 -0.04050123 14.31499041 +Cu 2.63690198 -0.03291207 14.57557378 +Cu 5.18814984 -0.03905942 14.32032541 +Cu 1.3534068 2.21172645 14.24828219 +Cu 3.89946048 2.18060151 14.26519982 +Cu 6.47499204 2.2100774 14.40512073 +Cu 2.62422973 4.42517179 14.29217572 +Cu 5.19048253 4.3989426 14.43822145 +Cu 7.74667457 4.42201432 14.38100576 +C 5.42268408 3.3666382 16.99320604 +C 5.17268304 4.35518267 17.89254134 +C 6.62639126 3.18888618 16.18548278 +H 4.66308705 2.58763803 16.89986062 +H 4.26955804 4.35430315 18.49177385 +H 5.87317112 5.17175469 18.03961797 +H 7.3798556 3.94173237 16.48872442 +N 0.72793225 1.22421028 16.80567421 +C 1.29112558 0.81639391 15.71925811 +H 1.01128954 0.94303351 17.74190905 +H -0.15950305 1.98896565 16.67180511 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 245, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69331e-07,'m^2/(molecule*s)'), n=-0.0821818, Ea=(12.5081,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0127, dn = +|- 0.00162637, dEa = +|- 0.0102428 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00335476 1.46853915 12.20106508 +Cu 2.56806707 1.46933529 12.20400178 +Cu 5.13902921 1.47673638 12.19429527 +Cu 1.28579944 3.70011288 12.21664401 +Cu 3.85419971 3.69642859 12.22810226 +Cu 6.42337659 3.69703069 12.22467686 +Cu 2.55935122 5.93404737 12.23729912 +Cu 5.13899906 5.89991623 12.21961454 +Cu 7.71867959 5.93448632 12.23752948 +Cu 0.01872747 -0.08290782 14.32489016 +Cu 2.55228834 -0.08543162 14.32591893 +Cu 5.14020717 0.04564055 14.45851895 +Cu 1.28635101 2.16442734 14.3164168 +Cu 3.73798889 2.17267941 14.32732507 +Cu 6.5427582 2.17205044 14.31912533 +Cu 2.53930754 4.43550988 14.33908294 +Cu 5.13980481 4.32399911 14.42906334 +Cu 7.74086928 4.43426401 14.33782122 +O 5.10132734 2.13611156 16.9483022 +C 5.14218248 2.1263954 15.61225939 +H 5.99770483 2.14529362 17.32967474 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 246, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78357e-06,'m^2/(molecule*s)'), n=0.092602, Ea=(-2.72414,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01117, dn = +|- 0.00143101, dEa = +|- 0.00901249 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04975394 1.51145633 12.23440808 +Cu 2.60174205 1.51007449 12.22117252 +Cu 5.20323786 1.52857382 12.22267737 +Cu 1.37732274 3.72213917 12.31738273 +Cu 3.89877208 3.74303976 12.20182914 +Cu 6.49578375 3.72929655 12.19636454 +Cu 2.59902133 5.95160959 12.20668333 +Cu 5.18386116 5.96955684 12.19109735 +Cu 7.78762056 5.96391622 12.2296192 +Cu 0.04430169 -0.0434802 14.25377443 +Cu 2.62533568 0.04428029 14.29858389 +Cu 5.13892493 0.12668571 14.37024061 +Cu 1.23899977 2.18882141 14.55587324 +Cu 3.83042101 2.29871603 14.27685703 +Cu 6.42990437 2.33544097 14.38375036 +Cu 2.63282119 4.42746255 14.49164786 +Cu 5.21255352 4.49447338 14.23689566 +Cu 7.76286639 4.51202303 14.31787008 +C 6.86458508 1.38580137 16.74266346 +C 7.704583 2.30898584 16.18100923 +C 6.49182854 0.19049465 15.9667956 +H 6.4332474 1.5171734 17.73842175 +H 7.93241829 3.16175547 16.82659632 +C 4.11440577 5.24191873 17.31345989 +C 3.21449975 5.54706526 16.13926612 +H 5.15867975 5.31236796 16.98499194 +H 3.9942053 5.94052651 18.14722102 +H 3.96984557 4.2182326 17.66735914 +H 1.96060215 5.82595018 16.37329597 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 247, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.1829e-16,'m^2/(molecule*s)'), n=1.06166, Ea=(77.7514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01345, dn = +|- 0.00172122, dEa = +|- 0.0108402 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00152512 1.49367699 12.21506007 +Cu 2.56858949 1.47397433 12.19642717 +Cu 5.15672921 1.49987711 12.19672079 +Cu 1.29356239 3.71887682 12.17081736 +Cu 3.87130165 3.72869984 12.20801581 +Cu 6.40646458 3.72703582 12.23064822 +Cu 2.58218466 5.94910144 12.18699952 +Cu 5.15028353 5.92312242 12.26996503 +Cu 7.70268793 5.95010748 12.20472645 +Cu -0.00049606 0.04930091 14.31052337 +Cu 2.61171382 0.05119388 14.35294534 +Cu 5.1683383 0.05686182 14.27713916 +Cu 1.30825428 2.28119323 14.25751215 +Cu 3.86323719 2.26827918 14.2319016 +Cu 6.43648161 2.29979664 14.34167783 +Cu 2.57398092 4.50707247 14.26919082 +Cu 5.08206936 4.47874856 14.75729179 +Cu 7.76861273 4.49054771 14.22854866 +C 4.64431222 2.73942262 17.31222951 +C 6.9697589 3.60517024 16.99347607 +C 5.66531298 3.63295059 16.65248207 +H 5.13759346 1.87011021 17.76309146 +H 3.87463086 2.36892585 16.62962388 +H 4.12342253 3.29079864 18.09973469 +H 7.36584627 2.84223441 17.66404882 +H 7.67171591 4.37732975 16.69019579 +O 4.0284002 5.71615789 17.24393934 +O 6.06266187 6.43362774 16.53954341 +C 5.11602009 5.62229264 16.40178518 +H 4.21397222 6.46090449 17.84837103 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 248, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.39572e-10,'m^2/(molecule*s)'), n=1.10836, Ea=(32.8236,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05767, dn = +|- 0.00722383, dEa = +|- 0.0454955 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0310551 1.49620117 12.22489916 +Cu 2.57294488 1.49173171 12.23686344 +Cu 5.12942771 1.48691565 12.21254474 +Cu 1.25756084 3.71368121 12.23061531 +Cu 3.85247089 3.69876131 12.23042355 +Cu 6.42520911 3.7181632 12.29245413 +Cu 2.569303 5.92338568 12.17884865 +Cu 5.13347544 5.90850573 12.21203941 +Cu 7.6872138 5.92638531 12.14863063 +Cu -0.02946733 -0.05106993 14.27932354 +Cu 2.50451879 -0.04233183 14.29730824 +Cu 5.13603098 -0.06770028 14.21256797 +Cu 1.21761405 2.2058089 14.31989436 +Cu 3.78650631 2.1909868 14.44341661 +Cu 6.37698467 2.20643451 14.41418182 +Cu 2.51089492 4.41254992 14.29483084 +Cu 5.10566604 4.37330736 14.46293021 +Cu 7.67465892 4.40762893 14.75035852 +C 4.50203578 3.66667976 17.17960114 +C 4.89869702 2.70948824 16.04806497 +H 5.28239009 4.40053566 17.4194143 +H 3.57850857 4.21172295 16.96655168 +H 4.3253885 3.09179109 18.10029863 +H 5.78913658 2.14717244 16.40579568 +O 3.96343384 0.08388149 16.79622086 +C 3.86874911 -0.5340734 15.65854459 +H 4.16938718 1.1062756 16.6013001 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 249, +label = "CCC[Pt] + CC=[Pt] <=> CCC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.53183e-12,'m^2/(molecule*s)'), n=0.539913, Ea=(88.5632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01453, dn = +|- 0.00185795, dEa = +|- 0.0117013 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00884312 1.49181669 12.21292218 +Cu 2.54968826 1.48990795 12.2018497 +Cu 5.13020506 1.48680877 12.20241316 +Cu 1.2760453 3.68415839 12.22797632 +Cu 3.85392341 3.72233161 12.24022093 +Cu 6.39455604 3.72428016 12.22698614 +Cu 2.58680756 5.94336957 12.24743638 +Cu 5.11508226 5.93158295 12.22375486 +Cu 7.70853149 5.92017408 12.18069537 +Cu -0.04342274 0.06846819 14.38232724 +Cu 2.60029812 -0.03960558 14.21412824 +Cu 5.09859791 -0.01849252 14.30243219 +Cu 1.22067037 2.18689723 14.45478322 +Cu 3.80151841 2.21049747 14.2968464 +Cu 6.33410052 2.25716867 14.28954846 +Cu 2.50280017 4.4248605 14.31486973 +Cu 5.0720951 4.45087334 14.66619088 +Cu 7.67082777 4.41900124 14.3082245 +C 3.91821622 4.61902006 17.59587421 +C 4.1922694 3.19747469 18.12652994 +C 4.95737328 5.0682708 16.58781858 +H 2.91421781 4.64965319 17.15600332 +H 3.91266204 5.29935393 18.46027433 +H 4.17127638 2.4671838 17.31357305 +H 3.42997373 2.92296084 18.86172263 +H 5.17021726 3.14079611 18.61210492 +H 5.94297453 5.16583683 17.06599651 +H 4.67496976 6.30382496 16.29982825 +C -0.14568352 1.47403949 17.34491851 +C 0.78781404 0.97242804 16.25714244 +H -0.0374329 2.56109149 17.43996797 +H -1.19430142 1.26596717 17.12751316 +H 0.10132969 1.04806749 18.32555722 +H 1.8278066 1.10518974 16.58445301 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 250, +label = "C=C(C)[Pt] + C[Pt] <=> C=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33107e-12,'m^2/(molecule*s)'), n=0.88187, Ea=(90.193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00638, dn = +|- 0.000819402, dEa = +|- 0.00516058 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01976243 1.51224593 12.23707924 +Cu 2.57238342 1.49273035 12.18744395 +Cu 5.16324786 1.49888444 12.20639898 +Cu 1.28767253 3.71374519 12.18842476 +Cu 3.87788487 3.73147819 12.21246645 +Cu 6.40718062 3.71518061 12.31656778 +Cu 2.58833651 5.94971733 12.19085973 +Cu 5.14654458 5.91457089 12.25115727 +Cu 7.7140801 5.94437914 12.1812095 +Cu 0.04122118 0.04775443 14.29296384 +Cu 2.62349254 0.03502878 14.26959286 +Cu 5.19138047 0.04003389 14.2838003 +Cu 1.32691138 2.26785432 14.28530884 +Cu 3.8862711 2.2818664 14.24143464 +Cu 6.44501422 2.29175853 14.55296396 +Cu 2.61180143 4.50357273 14.27449464 +Cu 5.10358277 4.52830642 15.01155324 +Cu 7.80930463 4.52687994 14.26034507 +C 4.43842474 2.46855598 17.19757916 +C 6.84810687 2.85060684 16.6661254 +C 5.51961635 3.17758959 16.39396857 +H 4.51198532 1.38656442 17.04891658 +H 3.42969714 2.77783736 16.92229588 +H 4.57706955 2.65935988 18.26808446 +H 7.07645469 2.03450704 17.35160288 +H 7.65843324 3.55977366 16.52436623 +C 5.21629702 5.35903835 16.99417701 +H 6.18644243 5.85149239 16.99569014 +H 5.05932372 4.81544016 17.91834863 +H 4.39577266 6.06045745 16.83894278 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 251, +label = "C[Pt] + [Pt]C=N <=> N=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.75456e-07,'m^2/(molecule*s)'), n=0.678642, Ea=(131.862,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04969, dn = +|- 0.00624742, dEa = +|- 0.0393461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00669674 1.48165951 12.29835441 +Cu 2.57962984 1.48058011 12.19892441 +Cu 5.17162132 1.49230731 12.23163767 +Cu 1.29512424 3.7092179 12.19925595 +Cu 3.8657466 3.70386012 12.19807943 +Cu 6.44072299 3.69539589 12.2157251 +Cu 2.59860729 5.94248013 12.21981474 +Cu 5.15037319 5.93951733 12.19985792 +Cu 7.72230161 5.93540889 12.19684574 +Cu 0.1031142 -0.06936357 14.38307066 +Cu 2.63708725 -0.00524743 14.29718025 +Cu 5.19844564 -0.01215011 14.29359154 +Cu 1.36141155 2.24711908 14.29670305 +Cu 3.90695931 2.20389534 14.29948314 +Cu 6.47113655 2.26656113 14.55512328 +Cu 2.62733377 4.43035191 14.30545333 +Cu 5.19074966 4.42973858 14.25468701 +Cu 7.77553784 4.46464061 14.29192775 +C 6.46569865 2.47500419 16.88752905 +H 7.34828151 2.8879564 17.37685705 +H 5.91898398 1.79705078 17.545573 +H 5.79290218 3.28792141 16.6008025 +N 0.80410924 -0.17012166 17.41023419 +C 0.30925878 0.22772532 16.35977876 +H -0.44785273 1.2312101 16.3559106 +H 1.46119942 -0.93854198 17.51072812 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 252, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.61859e-10,'m^2/(molecule*s)'), n=1.24408, Ea=(52.4861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.00356892, dEa = +|- 0.022477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02272091 1.50293568 12.19405451 +Cu 2.57132454 1.49128573 12.1974415 +Cu 5.14741694 1.47489517 12.31657984 +Cu 1.27489534 3.72340387 12.2169835 +Cu 3.83016973 3.72182646 12.23150178 +Cu 6.41080973 3.69700439 12.22674025 +Cu 2.5562665 5.93346483 12.20360523 +Cu 5.13440009 5.93089042 12.18894451 +Cu 7.70881528 5.94521812 12.2220562 +Cu 0.0089198 0.05306799 14.20974895 +Cu 2.5229813 0.04055953 14.30539802 +Cu 5.09903758 -0.05257761 14.4149011 +Cu 1.2575608 2.26725477 14.27849807 +Cu 3.79242101 2.25879435 14.3242864 +Cu 6.38439115 2.27774491 14.58595985 +Cu 2.50821411 4.48917348 14.45029513 +Cu 5.08840676 4.48506056 14.30343586 +Cu 7.63807927 4.45641469 14.30020909 +O 7.6061505 1.90135225 17.34406305 +C 5.32579426 2.4221828 17.55900605 +C 6.39838379 1.85088577 16.66527625 +H 4.33305674 2.20699603 17.15751052 +H 5.43473782 3.50880369 17.63465193 +H 5.40223048 2.00932601 18.57359815 +H 6.10806244 0.72715746 16.3431043 +H 8.30935573 1.57768561 16.75194738 +C 4.93167175 -1.29329702 17.31371243 +C 5.83576662 -0.84503292 16.17841588 +H 5.14005986 -0.70953148 18.22123231 +H 3.86888123 -1.19469163 17.08100604 +H 5.11881274 -2.3405874 17.57728311 +H 6.88208077 -0.96018119 16.50054909 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 253, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.29966e-14,'m^2/(molecule*s)'), n=1.18513, Ea=(23.3907,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06619, dn = +|- 0.00825743, dEa = +|- 0.0520051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00787497 1.50307638 12.21140435 +Cu 2.58596327 1.4898035 12.21325314 +Cu 5.16805805 1.50226197 12.22355643 +Cu 1.29895878 3.71286728 12.20799367 +Cu 3.87745268 3.72290721 12.20334868 +Cu 6.44351537 3.70750798 12.24865548 +Cu 2.60575253 5.95533306 12.19942205 +Cu 5.16502182 5.95240177 12.20742583 +Cu 7.70365718 5.95365955 12.22621551 +Cu 0.01485585 0.0543253 14.31690164 +Cu 2.65562662 0.02668577 14.50218292 +Cu 5.18701322 0.01713379 14.2801364 +Cu 1.30579601 2.28134558 14.32437951 +Cu 3.89558539 2.27622121 14.29798078 +Cu 6.40317137 2.29934966 14.71930964 +Cu 2.61512773 4.49145934 14.30100172 +Cu 5.1786808 4.49121021 14.31034482 +Cu 7.76182991 4.49213438 14.31615172 +O 5.17993509 1.53366375 17.32358784 +C 6.29398817 3.54261732 17.63663061 +C 6.19546329 2.28779523 16.80773421 +H 7.15109795 4.14727863 17.33705448 +H 5.38658294 4.15070283 17.53165932 +H 6.38087783 3.28090276 18.69968234 +H 5.07322703 0.73145732 16.77569177 +N 0.88042738 1.00848015 16.8995524 +C 1.31288346 0.73595727 15.71405894 +H 1.39463011 0.87063101 17.7647506 +H -0.1370325 1.53803116 16.94357569 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 254, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000647564,'m^2/(molecule*s)'), n=-1.87033, Ea=(44.4199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02394, dn = +|- 0.00304858, dEa = +|- 0.0191999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01665594 1.47958223 12.34594679 +Cu 2.56993187 1.48687192 12.2044325 +Cu 5.16544184 1.50496949 12.21668605 +Cu 1.29878043 3.70982322 12.19036548 +Cu 3.87790689 3.72656206 12.21451548 +Cu 6.43475882 3.70711632 12.23610317 +Cu 2.59365976 5.94593417 12.21355001 +Cu 5.14336284 5.94850477 12.23241136 +Cu 7.71795047 5.95572262 12.17538796 +Cu 0.08250643 -0.02470229 14.61413377 +Cu 2.6402309 0.04426816 14.30931669 +Cu 5.21093522 0.05387657 14.28489249 +Cu 1.35296794 2.27517675 14.32031654 +Cu 3.88910044 2.26946006 14.28806991 +Cu 6.46239342 2.33455159 14.59054473 +Cu 2.61845194 4.47944225 14.31501754 +Cu 5.18952846 4.49992195 14.33745918 +Cu 7.80871609 4.53959559 14.23247447 +O 7.27887792 3.59270485 17.12072803 +C 5.3718567 2.35517156 17.5305436 +C 6.39620953 2.78631077 16.52160875 +H 5.03244982 1.340272 17.3409435 +H 4.49132309 2.98921772 17.41250503 +H 5.73603651 2.44731298 18.55729591 +H 7.57041032 0.79162683 16.78246112 +H 7.94068163 3.88451043 16.44578905 +N -0.44460003 -1.15365826 17.50876125 +C 0.28596838 -0.22163652 16.76263946 +H -0.02538296 -1.67079499 18.25239469 +H -1.44821943 -1.1926815 17.44438371 +H 1.33081441 -0.20831535 17.06258592 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 255, +label = "CC[Pt] + N=C=[Pt] <=> CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1394e-13,'m^2/(molecule*s)'), n=1.27065, Ea=(144.386,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05341, dn = +|- 0.00670324, dEa = +|- 0.0422168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {11,S} +10 *1 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03365613 1.49188031 12.23999813 +Cu 2.54826679 1.49073068 12.1967771 +Cu 5.14229728 1.50312386 12.2419724 +Cu 1.2493479 3.73137447 12.20463637 +Cu 3.83357223 3.7225985 12.20675221 +Cu 6.40177173 3.72908158 12.20288306 +Cu 2.5485407 5.95445654 12.22400182 +Cu 5.10155258 5.95974325 12.21908471 +Cu 7.68831171 5.92790968 12.23747453 +Cu -0.06160775 0.01581734 14.43534678 +Cu 2.51936224 0.04250305 14.31153838 +Cu 5.07390301 0.03710942 14.32345017 +Cu 1.26505533 2.26334465 14.25962862 +Cu 3.79208472 2.25943237 14.30500239 +Cu 6.34130085 2.36286863 14.38340026 +Cu 2.50266696 4.47982547 14.30037398 +Cu 5.04393092 4.51543866 14.27818074 +Cu 7.63725988 4.48505138 14.45255151 +C 6.35779195 3.76272946 17.24387361 +C 7.16680081 3.15658381 16.10732548 +H 5.34828551 4.05847275 16.95326724 +H 6.86422598 4.64431647 17.65715605 +H 6.26540437 3.0473583 18.07499691 +H 8.18668276 2.9560355 16.47150227 +H 7.08139877 1.45590014 16.39074673 +N 6.92901746 -0.45802179 17.35580387 +C 7.15127004 0.26904404 16.36406177 +H 6.72672004 -0.01759686 18.25834641 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 256, +label = "C=C(C)[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.67915e-18,'m^2/(molecule*s)'), n=1.59377, Ea=(88.7365,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01392, dn = +|- 0.00178096, dEa = +|- 0.0112165 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00897882 1.45509554 12.26425481 +Cu 2.56814841 1.4362255 12.20720305 +Cu 5.15729986 1.46280443 12.24348044 +Cu 1.28664801 3.65165916 12.2145386 +Cu 3.85654502 3.67555273 12.20273335 +Cu 6.42796724 3.66076783 12.22678075 +Cu 2.57814641 5.91040999 12.21505353 +Cu 5.14315543 5.89525571 12.19826165 +Cu 7.69488248 5.91398419 12.22371309 +Cu 0.0167708 -0.14848973 14.33913554 +Cu 2.55568491 -0.06902808 14.40392733 +Cu 5.14413387 -0.07404735 14.30190212 +Cu 1.3585665 2.18643951 14.34748257 +Cu 3.87454363 2.16047617 14.30680652 +Cu 6.41998434 2.18019435 14.59574377 +Cu 2.57418132 4.37901522 14.31727959 +Cu 5.14452549 4.3534426 14.30510228 +Cu 7.72607605 4.40017363 14.281694 +C 5.78823098 1.27325267 17.47722693 +C 7.24734679 3.27080161 17.44302233 +C 6.73253308 2.22054521 16.75862265 +H 5.82800906 1.40608005 18.56675474 +H 6.02175756 0.22766204 17.24783039 +H 4.7552415 1.43896421 17.15287074 +H 6.97731165 3.47233455 18.48234687 +H 7.98246545 3.94277727 17.00473536 +N 1.5514461 0.43626245 17.0920757 +C 1.23080433 0.70330065 15.82085659 +H 1.17414201 1.00196838 17.85270322 +H 2.18661291 -0.30669852 17.35784445 +H 0.10068287 1.59425318 16.03591595 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 257, +label = "NC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09301e-13,'m^2/(molecule*s)'), n=1.56943, Ea=(51.5313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02164, dn = +|- 0.00275808, dEa = +|- 0.0173703 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00312834 1.46700704 12.2099845 +Cu 2.56543566 1.49213502 12.21784257 +Cu 5.12255941 1.47596971 12.19800742 +Cu 1.27863933 3.72524657 12.21866828 +Cu 3.83542493 3.72941542 12.23943733 +Cu 6.40551397 3.72643549 12.16852545 +Cu 2.5640443 5.93671341 12.22137008 +Cu 5.10560622 5.92267888 12.3039169 +Cu 7.69766649 5.94752182 12.2140079 +Cu -0.04578556 0.04111256 14.51483069 +Cu 2.50000733 0.03310982 14.33085494 +Cu 5.06038322 -0.00186026 14.35475801 +Cu 1.26408465 2.27273535 14.29645335 +Cu 3.80977991 2.24425181 14.34680134 +Cu 6.4194909 2.27666189 14.20824096 +Cu 2.49968831 4.49548094 14.39135279 +Cu 5.08981285 4.4764222 14.5805727 +Cu 7.64246715 4.48879169 14.29011571 +N 5.46734151 2.19331095 16.78079385 +C 5.18430909 2.84747739 15.71769931 +H 5.56186898 2.62228104 17.70074914 +H 5.82338237 0.9894175 16.57844664 +O 6.51926281 -1.86471427 17.86041413 +C 6.3799974 -1.13609366 16.93664244 +C 6.23648897 -0.25553684 15.9681882 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 258, +label = "CC(C)[Pt] + C=[Pt] <=> C#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1055e-09,'m^2/(molecule*s)'), n=-0.576799, Ea=(104.152,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04299, dn = +|- 0.00542334, dEa = +|- 0.034156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 *3 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 C u0 p0 c0 {14,S} {15,T} +14 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00353264 1.48105242 12.16798483 +Cu 2.56317612 1.48744774 12.15890608 +Cu 5.14007778 1.48672452 12.15290371 +Cu 1.27692661 3.70139784 12.171368 +Cu 3.84515326 3.71339391 12.14999995 +Cu 6.42102754 3.7052294 12.15292749 +Cu 2.57158331 5.94365465 12.17116348 +Cu 5.13196001 5.93650074 12.15881857 +Cu 7.68199093 5.94847396 12.16845363 +Cu -0.01894209 -0.05959645 14.28399314 +Cu 2.537053 0.0184029 14.31311862 +Cu 5.1154823 -0.00092039 14.2244541 +Cu 1.32638126 2.2712936 14.28453402 +Cu 3.86067783 2.23441915 14.22471318 +Cu 6.40779232 2.23377875 14.22381634 +Cu 2.55883483 4.45618566 14.23475441 +Cu 5.13375271 4.43928443 14.22475448 +Cu 7.69676997 4.4701813 14.22467021 +C 7.41987834 3.14680578 17.79817615 +C 6.11826247 0.88373776 17.79179953 +C 6.56275096 2.13610812 17.10213313 +H 6.89814037 3.63878994 18.64577314 +H 7.71563246 3.94934098 17.09897669 +H 8.33776815 2.69433919 18.21749302 +H 6.9703988 0.31308419 18.20597328 +H 5.43220926 1.08310798 18.64121325 +H 5.57089894 0.22895281 17.08817696 +H 5.78233363 2.58678442 16.46542294 +C 1.01707064 0.89590814 15.67361578 +H 1.65669921 0.52783297 16.50082366 +H 0.08030419 1.43336251 16.19976151 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 259, +label = "[Pt]CCC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15986e-05,'m^2/(molecule*s)'), n=-0.177047, Ea=(-6.50401,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07354, dn = +|- 0.00914207, dEa = +|- 0.0575765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *4 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01202695 1.48932347 12.30019787 +Cu 2.58687899 1.49749517 12.20089589 +Cu 5.16901104 1.49456053 12.20302462 +Cu 1.31624796 3.72456953 12.21743715 +Cu 3.8791278 3.72505581 12.20270029 +Cu 6.43270952 3.71220696 12.22678869 +Cu 2.61240121 5.94042735 12.26385287 +Cu 5.15441157 5.94744102 12.19961433 +Cu 7.72560348 5.93881675 12.19747637 +Cu 0.10891954 0.0899381 14.44469495 +Cu 2.65942858 0.03967759 14.29166567 +Cu 5.20488919 0.00312776 14.29862978 +Cu 1.33068196 2.2598052 14.30760717 +Cu 3.91300681 2.21097835 14.27653752 +Cu 6.40755823 2.29266069 14.55525486 +Cu 2.60767802 4.38175068 14.41162876 +Cu 5.20417347 4.50424765 14.29346512 +Cu 7.77489826 4.48869162 14.29320071 +C 4.38550475 3.25074365 17.01680119 +C 5.73191453 2.67781914 16.52918202 +C 3.93561551 4.32323726 16.03966376 +H 3.63269 2.45890816 17.06751871 +H 4.48738788 3.6746756 18.02819582 +H 6.55355637 3.32880837 16.83837551 +H 5.89372212 1.68178684 16.94845168 +C 0.65283458 -1.02218772 16.06428234 +H 1.30877721 -0.77391068 16.91107814 +H -0.59290387 -1.31936578 16.39507114 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 260, +label = "C=C(C)[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.37993e-13,'m^2/(molecule*s)'), n=1.68627, Ea=(90.6689,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04045, dn = +|- 0.00510848, dEa = +|- 0.0321731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02354388 1.48871408 12.20283695 +Cu 2.58467271 1.47864394 12.21251669 +Cu 5.15222915 1.48672487 12.20565491 +Cu 1.30832995 3.71401051 12.1909109 +Cu 3.88614226 3.72216106 12.21554911 +Cu 6.422604 3.71526568 12.2387761 +Cu 2.59204952 5.94019425 12.19889036 +Cu 5.17486271 5.92186898 12.27851451 +Cu 7.71212 5.93783132 12.21205453 +Cu 0.06131033 0.01426818 14.30475122 +Cu 2.67656835 0.06366452 14.40536799 +Cu 5.20641478 -0.00426315 14.29768048 +Cu 1.34415755 2.24368742 14.30136464 +Cu 3.91334279 2.24760875 14.28711278 +Cu 6.4861354 2.200531 14.29933407 +Cu 2.62520366 4.4704711 14.28695658 +Cu 5.17572189 4.39624677 14.58839251 +Cu 7.78227792 4.44053748 14.2644111 +C 4.09277521 4.73690063 17.53723725 +C 6.01911094 3.18923036 17.27850826 +C 5.28167553 4.2050038 16.76282187 +H 4.05349921 4.31681431 18.5495654 +H 3.1467665 4.5095546 17.0349559 +H 4.14206135 5.82787633 17.62552866 +H 5.7484926 2.70757283 18.22156388 +H 6.9458818 2.84213268 16.8291054 +N 3.52044093 0.18345106 17.4019005 +C 2.99882622 -0.25277659 16.37741504 +H 2.28637334 -1.30315037 16.42495182 +H 4.14274217 0.98760268 17.4335542 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 261, +label = "CC(O)[Pt] + O=C=C[Pt] <=> CC(O)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02482e-11,'m^2/(molecule*s)'), n=0.479431, Ea=(89.3571,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0144, dn = +|- 0.00184206, dEa = +|- 0.0116012 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01105017 1.46721001 12.31307769 +Cu 2.57638056 1.47701854 12.19384156 +Cu 5.16166451 1.48369097 12.21409038 +Cu 1.292549 3.69766059 12.1868952 +Cu 3.86716921 3.70610783 12.20280499 +Cu 6.43469023 3.68414323 12.21501558 +Cu 2.59977482 5.93607854 12.22228383 +Cu 5.13537139 5.93493152 12.23509609 +Cu 7.71944662 5.92711511 12.17804497 +Cu 0.07009273 -0.05719185 14.48018784 +Cu 2.64474255 -0.01146252 14.26994131 +Cu 5.18993585 -0.02100495 14.26270646 +Cu 1.35796672 2.22174673 14.29848959 +Cu 3.90584413 2.20166824 14.28973593 +Cu 6.45957099 2.25916962 14.57030107 +Cu 2.6109573 4.40703108 14.2940492 +Cu 5.19538265 4.41676488 14.29544976 +Cu 7.77639152 4.45152295 14.25946676 +O 7.22849557 3.31510454 17.25081404 +C 5.18393458 2.23329463 17.50682542 +C 6.42054376 2.39210613 16.6643916 +H 4.53113136 3.10640104 17.40212256 +H 5.45945973 2.15765543 18.56558792 +H 4.61588564 1.35019867 17.21261462 +H 7.08137627 1.13450393 16.54503967 +H 8.02334036 3.44517838 16.6944326 +O 2.1236209 0.01278776 17.7211208 +C -0.13301408 -0.07309625 16.65340706 +C 1.04248713 -0.09384724 17.27311848 +H -0.91493342 -0.73942653 17.00404801 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 262, +label = "CCC[Pt] + C=C=[Pt] <=> CCC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.15984e-16,'m^2/(molecule*s)'), n=2.57899, Ea=(120.173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01594, dn = +|- 0.00203736, dEa = +|- 0.0128312 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.06146243 1.51783795 12.20483224 +Cu 2.6320491 1.51562323 12.1975688 +Cu 5.20887597 1.51113445 12.23762979 +Cu 1.34205517 3.74418401 12.19313685 +Cu 3.92200297 3.74745957 12.20738196 +Cu 6.4623363 3.75421576 12.23661228 +Cu 2.62681485 5.97439866 12.20837148 +Cu 5.17850422 5.95608282 12.27873674 +Cu 7.77593359 5.97187349 12.22080235 +Cu 0.08585906 0.14302502 14.34765522 +Cu 2.70831015 0.08191053 14.29958522 +Cu 5.29938764 0.04270693 14.47084473 +Cu 1.41061334 2.29544307 14.2967551 +Cu 3.96917714 2.27357939 14.30072977 +Cu 6.53994821 2.32574955 14.31880563 +Cu 2.64909493 4.47462556 14.2480107 +Cu 5.2522425 4.50884921 14.51550745 +Cu 7.82377261 4.51736445 14.29334597 +C 5.76750682 5.23859595 17.49167776 +C 6.86959369 4.26902995 17.9710531 +C 4.85848132 4.61083742 16.46108529 +H 5.17906015 5.53119195 18.37446703 +H 6.23785073 6.14651286 17.0977431 +H 6.43858806 3.36911289 18.41668553 +H 7.49129626 4.76359084 18.72302084 +H 7.51173939 3.96354079 17.1409764 +H 4.25561845 3.81213027 16.91965872 +H 3.79474688 5.59369546 16.27090701 +C -1.37895677 0.26422456 17.30184586 +C -0.88750144 -0.16625911 16.13104562 +H -2.10556325 1.07021935 17.360668 +H -1.08922417 -0.18285846 18.25224876 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 263, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.32145e-12,'m^2/(molecule*s)'), n=0.994385, Ea=(112.476,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00236, dn = +|- 0.000304156, dEa = +|- 0.00191557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01407473 1.48041519 12.28286187 +Cu 2.57192069 1.46902133 12.19440084 +Cu 5.1586089 1.48924576 12.22643675 +Cu 1.28592666 3.70190527 12.18235711 +Cu 3.85904274 3.69776336 12.1923266 +Cu 6.42570828 3.66916138 12.22423495 +Cu 2.58876683 5.93651751 12.21502846 +Cu 5.13575695 5.93558767 12.21983019 +Cu 7.71918977 5.93116194 12.19634355 +Cu 0.05514263 -0.04336865 14.36599836 +Cu 2.61829978 -0.03850068 14.29817498 +Cu 5.17486314 -0.01877264 14.29056079 +Cu 1.34644638 2.2053396 14.28456487 +Cu 3.86478808 2.18185462 14.29082914 +Cu 6.36828463 2.20822041 14.84442166 +Cu 2.59102878 4.39356242 14.2748579 +Cu 5.16673749 4.4078704 14.26965129 +Cu 7.73562881 4.40374999 14.25532532 +O 5.74358279 5.11203305 17.17167316 +C 5.57052902 3.72120224 17.50287355 +C 6.78008704 2.95246259 17.01376117 +H 4.63353703 3.35858478 17.0410698 +H 5.4574162 3.58468034 18.59113402 +H 7.51589109 3.61176621 16.54897203 +H 7.2905402 2.37726975 17.77943217 +H 4.88526855 5.56309232 17.24111098 +O 5.30087469 0.61101889 17.2318594 +O 7.3669718 0.23070113 16.50891422 +C 6.3341158 0.94349315 16.39361697 +H 4.51038421 1.12541826 17.00078125 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 264, +label = "CC(=O)[Pt] + vacantX <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80282e-08,'m^2/(molecule*s)'), n=-0.569836, Ea=(110.702,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07632, dn = +|- 0.00947551, dEa = +|- 0.0596765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02464825 1.51231836 12.20427338 +Cu 2.5552396 1.50336258 12.18550883 +Cu 5.12608701 1.50387477 12.20576242 +Cu 1.25613275 3.73251686 12.20215654 +Cu 3.85887027 3.73120749 12.22574381 +Cu 6.39296782 3.73512506 12.21273521 +Cu 2.55828771 5.95066127 12.19558977 +Cu 5.12963009 5.93023861 12.24700566 +Cu 7.68924507 5.94973401 12.20960293 +Cu -0.00868475 0.07610514 14.28378713 +Cu 2.57182545 0.09721185 14.295098 +Cu 5.13369262 0.06733799 14.30010156 +Cu 1.29049505 2.29072238 14.28496306 +Cu 3.83893868 2.28639572 14.2988416 +Cu 6.40600132 2.29039788 14.32507741 +Cu 2.56365379 4.51646162 14.27859347 +Cu 5.13626282 4.52683822 14.66404643 +Cu 7.69821153 4.52699981 14.32263025 +O 7.00696236 3.52946516 16.96700487 +C 4.81361398 4.90282973 16.93782933 +C 6.33838096 3.92087805 16.06114632 +H 3.89188923 5.38918181 16.61779092 +H 4.58391367 4.05742097 17.58029842 +H 5.47336314 5.62487683 17.41205702 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 265, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78025e-11,'m^2/(molecule*s)'), n=1.50916, Ea=(172.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01721, dn = +|- 0.00219865, dEa = +|- 0.013847 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01673067 1.42841207 12.24300245 +Cu 2.56913412 1.4175782 12.20555943 +Cu 5.15055574 1.43168377 12.23702441 +Cu 1.28006516 3.64272814 12.20692489 +Cu 3.85705887 3.64544326 12.21281281 +Cu 6.42092673 3.63283299 12.23926246 +Cu 2.57146724 5.87898922 12.20533663 +Cu 5.13809742 5.87149376 12.2068987 +Cu 7.70543096 5.86862357 12.20255418 +Cu 0.00521688 -0.10952332 14.31624078 +Cu 2.567834 -0.08409189 14.31102679 +Cu 5.13390732 -0.10363403 14.29336448 +Cu 1.29536052 2.14828689 14.29814681 +Cu 3.8413441 2.14564915 14.30335548 +Cu 6.41524097 2.14728353 14.53131213 +Cu 2.5650816 4.37101917 14.31348399 +Cu 5.13387216 4.37295502 14.32372487 +Cu 7.71188956 4.37329746 14.31387423 +C 5.19544194 2.03429131 17.32825772 +C 6.43068251 2.16540576 16.56541542 +C 4.83388298 2.84244595 18.35080197 +H 4.50143766 1.24290273 17.04173303 +H 7.08297105 2.93484217 16.99933717 +H 7.15949466 1.10813062 16.67757366 +H 3.88034298 2.71943258 18.85171124 +H 5.46307671 3.66380109 18.67743747 +O -0.46504488 -0.89347915 17.81936953 +O 1.36958479 0.41935188 17.75352649 +C 0.26271647 0.15771891 17.37357521 +H -1.29801699 -0.94435529 17.3178394 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 266, +label = "CC(C)[Pt] + vacantX <=> C=CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.18154e-10,'m^2/(molecule*s)'), n=-0.187141, Ea=(69.1225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05035, dn = +|- 0.00632939, dEa = +|- 0.0398624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *4 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01530673 1.44232464 12.23839236 +Cu 2.56741246 1.42162416 12.19074862 +Cu 5.14840456 1.44113337 12.23381679 +Cu 1.28340803 3.65243927 12.20064638 +Cu 3.85418352 3.6548463 12.20233639 +Cu 6.42049882 3.63199387 12.22631365 +Cu 2.57074197 5.87758927 12.19091593 +Cu 5.13472608 5.87399038 12.21283809 +Cu 7.70923649 5.87257338 12.20240666 +Cu -0.00285868 -0.08137814 14.30953643 +Cu 2.57022361 -0.07074846 14.30079962 +Cu 5.13786124 -0.08942575 14.28829375 +Cu 1.2995698 2.15560254 14.29302241 +Cu 3.82840989 2.15569353 14.28969287 +Cu 6.41814734 2.18635333 14.74939876 +Cu 2.56774733 4.36850438 14.30186565 +Cu 5.1390356 4.36489001 14.31742311 +Cu 7.70654549 4.37097525 14.29596721 +C 7.29591345 3.60657918 17.52554268 +C 6.31690639 1.32514653 16.91273178 +C 6.21682653 2.75049805 16.89938329 +H 7.19746476 3.57839233 18.62047827 +H 7.2177606 4.65142207 17.21719828 +H 8.29935837 3.25260251 17.27634634 +H 6.54369844 0.64282471 15.60505818 +H 7.21268789 0.89000663 17.35151965 +H 5.40976618 0.75719044 17.10216018 +H 5.21014801 3.15417439 16.95714524 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 267, +label = "CC#[Pt] + C[Pt] <=> C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.79097e-14,'m^2/(molecule*s)'), n=1.75899, Ea=(141.925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03573, dn = +|- 0.0045231, dEa = +|- 0.0284864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00195991 1.496378 12.25563829 +Cu 2.59325602 1.49768033 12.26266393 +Cu 5.14667742 1.50016328 12.21897112 +Cu 1.2957797 3.71200064 12.1931208 +Cu 3.87118736 3.71772249 12.21459985 +Cu 6.42629058 3.71647424 12.20568993 +Cu 2.60593145 5.96585728 12.2224812 +Cu 5.14858725 5.93927062 12.20509737 +Cu 7.69241639 5.95912546 12.22720033 +Cu 0.05278317 0.05624334 14.41064442 +Cu 2.56439882 0.07032232 14.42672329 +Cu 5.15955984 0.04542521 14.30353747 +Cu 1.31135128 2.29120176 14.35368967 +Cu 3.86566992 2.27189229 14.48758784 +Cu 6.47356276 2.26806252 14.42434544 +Cu 2.55986137 4.49986282 14.2802426 +Cu 5.18124117 4.49935086 14.30894927 +Cu 7.7650203 4.49021094 14.2877526 +C 5.3695389 2.59822647 17.23708009 +C 5.20387978 3.00662291 15.78382101 +H 4.45703739 2.79660592 17.81487433 +H 5.59071907 1.53127694 17.32331594 +H 6.18734359 3.14723619 17.71979869 +C 5.13621896 5.90396208 15.95520917 +H 6.0160721 6.04175003 16.59673883 +H 4.24654259 6.04250872 16.58459668 +H 5.11574559 4.36738051 16.01161449 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 268, +label = "[Pt]C=CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9613e-14,'m^2/(molecule*s)'), n=1.4878, Ea=(76.5294,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01612, dn = +|- 0.00205976, dEa = +|- 0.0129723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05543401 1.5094474 12.21883707 +Cu 2.60024434 1.51529168 12.24423462 +Cu 5.19359202 1.51384498 12.20883139 +Cu 1.35469551 3.73803546 12.25571001 +Cu 3.91040922 3.73421139 12.20869668 +Cu 6.47128489 3.74358687 12.22045343 +Cu 2.61165009 5.9526685 12.22692126 +Cu 5.20346009 5.96568129 12.18955357 +Cu 7.79062033 5.94808719 12.26514414 +Cu 0.13895164 0.05318086 14.29711134 +Cu 2.67208417 0.043297 14.31658475 +Cu 5.17448031 0.06129946 14.45325851 +Cu 1.36387532 2.26466154 14.44623067 +Cu 3.89690518 2.25333796 14.30998919 +Cu 6.43179303 2.30647506 14.29763701 +Cu 2.64652007 4.43685683 14.36744593 +Cu 5.21497327 4.51521169 14.33132399 +Cu 7.77763735 4.46904784 14.40091391 +C 6.90164284 1.94744078 16.45622316 +C 7.89817238 2.83857955 15.98109683 +C 6.4458765 0.79833157 15.75491731 +H 6.40932777 2.17838067 17.40713478 +H 8.09983292 3.66543155 16.67267288 +O 4.86615284 4.31862964 17.99438011 +C 3.90576557 5.09329721 15.82433411 +C 4.42896655 4.66923458 16.95429481 +H 3.14259207 6.2137672 16.06352389 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 269, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39037e-14,'m^2/(molecule*s)'), n=1.60358, Ea=(81.774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01628, dn = +|- 0.00208004, dEa = +|- 0.0131001 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01777002 1.49949015 12.21728141 +Cu 2.50563059 1.5138 12.24084868 +Cu 5.09251917 1.50579025 12.1571047 +Cu 1.22932157 3.72982877 12.23068208 +Cu 3.82067936 3.71606815 12.23423995 +Cu 6.38001241 3.75326992 12.22036046 +Cu 2.55263716 5.93689045 12.203074 +Cu 5.10026081 5.98098765 12.30063064 +Cu 7.64088665 5.94566862 12.18495438 +Cu -0.06399778 0.03681642 14.46285541 +Cu 2.52553473 -0.00588427 14.52720685 +Cu 5.08033092 -0.04046328 14.18443682 +Cu 1.24916079 2.25682294 14.433671 +Cu 3.79930676 2.24914082 14.37138585 +Cu 6.31296419 2.27485207 14.22643515 +Cu 2.51777552 4.44236725 14.32617288 +Cu 5.05520604 4.49752736 14.33846644 +Cu 7.64540098 4.4710576 14.55264822 +C 7.99810033 2.27281497 16.5903783 +C 8.46752344 3.51118494 16.11518047 +C 7.18360821 1.40823524 15.81266179 +H 8.29456454 1.93526937 17.59165179 +H 9.15031765 4.0273837 16.79492819 +C 4.69101504 0.72566124 16.85839483 +C 3.97666025 0.73387577 15.62029772 +H 4.507491 1.57886476 17.52307712 +H 4.6975485 -0.21960126 17.4100828 +H 5.92153799 0.90728913 16.54161781 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 270, +label = "OC[Pt] + CC#[Pt] <=> OC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70915e-18,'m^2/(molecule*s)'), n=2.50747, Ea=(90.0108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01741, dn = +|- 0.00222418, dEa = +|- 0.0140078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.004995 1.47602457 12.22023229 +Cu 2.56779678 1.48004977 12.21483969 +Cu 5.14014913 1.47459578 12.20865697 +Cu 1.28402665 3.69475166 12.19730669 +Cu 3.86855541 3.68558688 12.27256909 +Cu 6.4090552 3.68139073 12.25741382 +Cu 2.56477489 5.92721053 12.21361889 +Cu 5.1393818 5.90980549 12.21162379 +Cu 7.71014661 5.93067385 12.21882989 +Cu -0.03284892 -0.04222966 14.31383758 +Cu 2.53444416 -0.03887008 14.30655297 +Cu 5.09696119 -0.02750589 14.40387598 +Cu 1.24176487 2.18762304 14.3233246 +Cu 3.76162915 2.13388691 14.38650128 +Cu 6.42823071 2.13388107 14.41099428 +Cu 2.52365768 4.41349275 14.30988885 +Cu 5.11849599 4.50682155 14.44428599 +Cu 7.71697691 4.40176679 14.2887364 +O 6.07579374 4.60971224 17.33833379 +C 5.06273509 4.26416557 16.48037005 +H 4.13165259 4.36280484 17.05095551 +H 5.10716725 3.04991055 16.12736469 +H 6.91871201 4.60139318 16.84882458 +C 5.04594437 1.03765264 17.20169994 +C 5.07018707 1.64157679 15.81690564 +H 4.06131803 1.13515183 17.6733112 +H 5.29835872 -0.02930801 17.18345199 +H 5.78232496 1.52013204 17.85724139 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 271, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.14032e-07,'m^2/(molecule*s)'), n=-0.556385, Ea=(77.5674,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01227, dn = +|- 0.0015708, dEa = +|- 0.00989283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00614786 1.48144904 12.23688432 +Cu 2.53888468 1.48791561 12.23816662 +Cu 5.12012178 1.47683361 12.20135334 +Cu 1.26740402 3.69193812 12.24047332 +Cu 3.83707603 3.70026799 12.21069446 +Cu 6.40776093 3.70374361 12.20886592 +Cu 2.55230416 5.92777996 12.20630618 +Cu 5.12168811 5.9303767 12.2078736 +Cu 7.69467039 5.93026134 12.2012954 +Cu -0.07041454 -0.04719939 14.30760941 +Cu 2.51141186 -0.03980809 14.29588088 +Cu 5.07594158 -0.03140287 14.31319841 +Cu 1.20330834 2.19933336 14.43531822 +Cu 3.79563121 2.19282283 14.32963072 +Cu 6.34578458 2.19630931 14.29041215 +Cu 2.5119821 4.42161769 14.3187942 +Cu 5.07505386 4.42132092 14.30817017 +Cu 7.63915522 4.4366743 14.31107802 +O 8.82821841 2.39837061 18.84770583 +O 8.67447535 1.94492811 16.68307188 +O 7.00904027 3.11164299 17.71382999 +C 8.11185312 2.48751818 17.67300577 +H 8.30612248 2.83892281 19.53634043 +N 4.68115876 2.27550984 17.68555839 +C 3.72431427 1.98286285 17.09660924 +H 2.66166165 1.79459731 16.93594743 +H 5.75304863 2.59959258 17.70832337 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 272, +label = "CC(C)[Pt] + C=[Pt] <=> CC(C)=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28998e-14,'m^2/(molecule*s)'), n=1.50812, Ea=(86.238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01706, dn = +|- 0.00217986, dEa = +|- 0.0137287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01510655 1.5035563 12.21409746 +Cu 2.57311402 1.49884238 12.19884654 +Cu 5.15120692 1.48671424 12.26615899 +Cu 1.28320955 3.72761818 12.22059685 +Cu 3.84489031 3.73007455 12.22693205 +Cu 6.42231573 3.7003919 12.23231988 +Cu 2.57050823 5.93550809 12.19321949 +Cu 5.1391028 5.94327571 12.19506553 +Cu 7.72356953 5.95110452 12.21240686 +Cu 0.04477964 0.05421778 14.24624371 +Cu 2.58701457 0.06745985 14.2951243 +Cu 5.18576033 0.00310588 14.34563289 +Cu 1.29603803 2.29197332 14.29262529 +Cu 3.8457523 2.29227567 14.30123141 +Cu 6.42807956 2.33082665 14.64503132 +Cu 2.56463236 4.51731583 14.43854861 +Cu 5.14973097 4.51464021 14.29847327 +Cu 7.69248958 4.50457379 14.3041582 +C 7.67551248 2.05702625 17.46671236 +C 5.17006917 2.29439153 17.47260395 +C 6.39686234 1.91189909 16.66972635 +H 7.90850372 3.12417148 17.58009428 +H 8.53532788 1.59312641 16.97579027 +H 7.58228118 1.64374979 18.48096362 +H 5.20420472 1.89186918 18.49496083 +H 5.1231192 3.38755463 17.56211029 +H 4.23819667 1.97304143 16.99750655 +H 6.24328858 0.67619678 16.32441707 +C 6.09086665 -0.68794337 16.12004032 +H 5.26800187 -0.95368112 16.79440227 +H 7.02912003 -0.99883962 16.59544158 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 273, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94903e-10,'m^2/(molecule*s)'), n=1.20793, Ea=(43.5398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06023, dn = +|- 0.00753467, dEa = +|- 0.0474531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00652306 1.49110692 12.20913519 +Cu 2.60208903 1.50252589 12.20403022 +Cu 5.15279436 1.47674179 12.21338727 +Cu 1.30326468 3.71832091 12.20417414 +Cu 3.87159039 3.72120077 12.20405752 +Cu 6.4304502 3.71840502 12.20806247 +Cu 2.57270814 5.94850869 12.24677446 +Cu 5.14849107 5.91641405 12.23273246 +Cu 7.7293496 5.94708423 12.22165194 +Cu 0.05760337 0.03807457 14.3148434 +Cu 2.60762959 0.04792556 14.29246294 +Cu 5.18531478 -0.03277241 14.6113373 +Cu 1.34177182 2.25389471 14.30121904 +Cu 3.90774445 2.24298325 14.3171989 +Cu 6.48048043 2.24196191 14.31405089 +Cu 2.62009571 4.47725214 14.32442433 +Cu 5.20723921 4.54109198 14.5069543 +Cu 7.77062412 4.46974146 14.29495991 +N 5.21496815 2.4826558 16.88199735 +C 5.15200367 3.03017912 15.71125941 +H 5.37061944 2.97714074 17.75534732 +H 5.19556474 1.35587685 16.90296569 +O 4.22775605 -0.89556994 17.31283477 +C 5.2258704 -0.25500621 16.63179898 +H 6.16082586 -0.59896985 17.09904355 +H 3.37298333 -0.65867122 16.90793812 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 274, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16793e-15,'m^2/(molecule*s)'), n=2.63885, Ea=(89.3669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02083, dn = +|- 0.00265569, dEa = +|- 0.0167254 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00959232 1.48246472 12.18183067 +Cu 2.58084368 1.47205653 12.18147313 +Cu 5.14397055 1.47969342 12.19333153 +Cu 1.27508457 3.72745169 12.21077427 +Cu 3.87322582 3.71377936 12.2170718 +Cu 6.43043601 3.72337579 12.24396213 +Cu 2.57580823 5.93479873 12.20247123 +Cu 5.15826434 5.92089925 12.24970281 +Cu 7.69882556 5.92402783 12.29139887 +Cu 0.03018211 0.0087013 14.29291115 +Cu 2.5721741 0.06560911 14.410676 +Cu 5.18315379 -0.00408837 14.3228798 +Cu 1.33607752 2.23927115 14.21637799 +Cu 3.89334457 2.19900208 14.27514105 +Cu 6.45960525 2.17468061 14.25907384 +Cu 2.61894852 4.46226088 14.2933465 +Cu 5.12773889 4.39755274 14.39395372 +Cu 7.77761957 4.42978089 14.43926323 +O 7.61789632 3.38101657 17.3625406 +N 5.83830334 4.38341884 16.46954877 +N 7.1309682 3.99515285 16.3624326 +H 5.42940863 3.99506889 17.33228233 +N 1.41383602 1.09695262 17.24269938 +C 1.79488837 0.31871218 16.40692008 +H 1.94213465 -0.98894406 16.52630474 +H 0.99983652 2.04790022 17.28654503 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 275, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5503e-13,'m^2/(molecule*s)'), n=1.66545, Ea=(86.1848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01692, dn = +|- 0.00216152, dEa = +|- 0.0136132 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00368605 1.47422763 12.18813865 +Cu 2.53861646 1.43568653 12.24680969 +Cu 5.14335743 1.43695817 12.22900411 +Cu 1.28558918 3.66894509 12.23461434 +Cu 3.85289049 3.64807055 12.20608479 +Cu 6.40253131 3.66367837 12.26137568 +Cu 2.55718702 5.86666938 12.20229287 +Cu 5.14548628 5.87132591 12.17792373 +Cu 7.72250908 5.87469138 12.25464809 +Cu 0.06826745 -0.02518102 14.16411347 +Cu 2.58674191 -0.08206526 14.31708283 +Cu 5.13615125 -0.06846477 14.43251749 +Cu 1.28341635 2.17072031 14.45748301 +Cu 3.82498584 2.12699583 14.30425937 +Cu 6.36054602 2.1987175 14.3795284 +Cu 2.56038296 4.31206474 14.32928654 +Cu 5.07964108 4.41715121 14.41902688 +Cu 7.68405383 4.37090276 14.39118259 +C 6.95644766 1.55571615 16.50444624 +C 7.7676308 2.60882305 16.02953763 +C 6.59731833 0.41682328 15.71337818 +H 6.50819942 1.63937576 17.50499721 +H 7.86908701 3.44994807 16.7246242 +N 4.16891067 4.29226168 17.18560997 +C 3.77525528 4.65062689 15.96536871 +H 5.05167502 3.83120231 17.37546087 +H 3.59766333 4.4844485 18.00337458 +H 2.95788709 5.7876711 16.06982379 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 276, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3073e-11,'m^2/(molecule*s)'), n=1.46274, Ea=(52.4861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04141, dn = +|- 0.00522805, dEa = +|- 0.0329261 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01639841 1.4907664 12.24944705 +Cu 2.58536101 1.49387701 12.24150662 +Cu 5.13792968 1.48559474 12.29471343 +Cu 1.28335136 3.72017796 12.1926537 +Cu 3.85345672 3.70903416 12.20376142 +Cu 6.415931 3.71174852 12.20873247 +Cu 2.57078769 5.96863335 12.25831948 +Cu 5.13793362 5.93343694 12.18288796 +Cu 7.70543131 5.96631749 12.24650956 +Cu 0.04339618 0.0390195 14.39024541 +Cu 2.56708025 0.05535034 14.364949 +Cu 5.17031262 0.02101487 14.53908153 +Cu 1.28338004 2.29870322 14.30575691 +Cu 3.80146007 2.27900204 14.40612302 +Cu 6.4790679 2.2842583 14.40669543 +Cu 2.53474661 4.49610877 14.28968621 +Cu 5.11150483 4.45081036 14.31912258 +Cu 7.73042131 4.50595671 14.28502375 +C 5.19393601 0.38498745 16.67560934 +C 5.15324634 1.73087955 16.32026566 +C 5.12913271 2.983991 16.01247811 +H 6.12539878 -0.00022815 17.08446427 +H 4.29769778 -0.05858757 17.09981855 +N 5.20330363 5.45948841 16.89670541 +C 5.20280966 5.99634162 15.72433652 +H 5.39042364 5.97486696 17.75449397 +H 5.14900498 4.24015874 16.79647002 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 277, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.39215e-12,'m^2/(molecule*s)'), n=0.95052, Ea=(109.794,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05017, dn = +|- 0.00630738, dEa = +|- 0.0397237 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02964936 1.49099026 12.20164776 +Cu 2.58638845 1.49717668 12.20992953 +Cu 5.17622479 1.50170793 12.21500557 +Cu 1.29948045 3.71828715 12.2277959 +Cu 3.89487974 3.72754958 12.23204084 +Cu 6.43781629 3.71795761 12.22567628 +Cu 2.5875902 5.93447862 12.20341858 +Cu 5.15886004 5.93147023 12.22177363 +Cu 7.724435 5.91562915 12.2330663 +Cu 0.05495891 -0.02116278 14.31467371 +Cu 2.63387613 0.0339143 14.29766004 +Cu 5.19372873 -0.0184517 14.30519394 +Cu 1.3554899 2.21319281 14.36904949 +Cu 3.91629973 2.22264612 14.30347912 +Cu 6.50524526 2.16847869 14.31074824 +Cu 2.63751656 4.4546813 14.31979759 +Cu 5.19574458 4.48457967 14.46705356 +Cu 7.75061189 4.4127906 14.43764028 +C 6.83167925 4.86103335 17.22846538 +C 6.35178791 4.04205741 16.04435713 +H 6.00575729 4.92429525 17.95103302 +H 7.12782304 5.87837545 16.9686505 +H 7.66825464 4.38009742 17.74996764 +H 6.05152013 3.05755258 16.42869305 +H 7.84742334 3.00742668 15.38421325 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 278, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94217e-07,'m^2/(molecule*s)'), n=-0.548554, Ea=(144.436,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00914, dn = +|- 0.00117267, dEa = +|- 0.00738546 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01302876 1.45550604 12.2350012 +Cu 2.56854872 1.43761647 12.20325951 +Cu 5.15106763 1.45538863 12.2383824 +Cu 1.28109186 3.66748908 12.2064951 +Cu 3.8565496 3.66642133 12.20612196 +Cu 6.42265252 3.6508456 12.24068756 +Cu 2.57001204 5.90653085 12.20306825 +Cu 5.13905688 5.89042258 12.20214514 +Cu 7.70540922 5.88982655 12.20083397 +Cu 0.00504149 -0.0914358 14.29713863 +Cu 2.56812919 -0.07431249 14.30803837 +Cu 5.1310902 -0.08822952 14.29158562 +Cu 1.30034644 2.15920167 14.29541039 +Cu 3.84122985 2.15729339 14.30362174 +Cu 6.42404214 2.1494104 14.57827856 +Cu 2.56699113 4.38007948 14.30120731 +Cu 5.13150907 4.38107296 14.32014386 +Cu 7.71226046 4.38341252 14.3136649 +C 5.32568134 1.9507533 17.40539637 +C 6.53607888 2.07298795 16.5921034 +C 5.08143481 2.63283386 18.54489504 +H 4.56206313 1.25277504 17.06133371 +H 7.24836279 2.77894442 17.04102074 +H 7.21724438 0.96479705 16.73912798 +H 4.14801107 2.50540791 19.08279281 +H 5.79178263 3.35226245 18.94113313 +O 1.32445013 0.34438709 17.84981716 +C -0.68939647 -1.03385434 18.0191702 +C 0.20964809 0.06542122 17.52834891 +H -0.78792936 -1.7781131 17.22497433 +H -0.26326175 -1.49062321 18.9132218 +H -1.68172544 -0.62880665 18.22183523 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 279, +label = "CCC[Pt] + CC#[Pt] <=> CCC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39619e-17,'m^2/(molecule*s)'), n=1.72492, Ea=(126.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02436, dn = +|- 0.00310115, dEa = +|- 0.019531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01458071 1.48682199 12.20943878 +Cu 2.58000765 1.49056128 12.20063342 +Cu 5.15735199 1.48150643 12.223405 +Cu 1.30197094 3.71500297 12.2121501 +Cu 3.85576104 3.73115271 12.26518598 +Cu 6.41963401 3.71970115 12.22525324 +Cu 2.58348487 5.93778403 12.21028962 +Cu 5.13038166 5.92883333 12.27089764 +Cu 7.72461583 5.93944286 12.21557671 +Cu 0.02693192 0.1042528 14.38139642 +Cu 2.63093094 0.03741558 14.29903585 +Cu 5.20691524 0.00672783 14.40834691 +Cu 1.3440365 2.24927965 14.3158434 +Cu 3.90334349 2.20694404 14.30416731 +Cu 6.48253274 2.26102007 14.32619343 +Cu 2.51727619 4.46585356 14.40846174 +Cu 5.22506949 4.42375928 14.44277549 +Cu 7.74715323 4.47595643 14.30511137 +C 5.77793934 5.03793526 17.46662205 +C 6.78970344 4.03999483 18.07657218 +C 4.94821164 4.39095015 16.39291205 +H 5.12485953 5.37822334 18.28466685 +H 6.31628475 5.91204064 17.08567087 +H 6.28117416 3.16738119 18.49610879 +H 7.35088961 4.52662014 18.87902322 +H 7.4968088 3.68890547 17.32046385 +H 4.33485675 3.58886053 16.82992837 +H 3.76202879 5.33629283 16.07420194 +C 9.88511257 6.33983152 17.21183762 +C 10.44748946 5.9488117 15.85919492 +H 8.95065929 6.90494432 17.13238607 +H 9.67772602 5.45107784 17.82163771 +H 10.59714954 6.96549519 17.76688979 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 280, +label = "NC[Pt] + vacantX <=> CN[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27232e-05,'m^2/(molecule*s)'), n=-0.283829, Ea=(224.698,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05027, dn = +|- 0.00631878, dEa = +|- 0.0397955 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02975414 1.49267021 12.19418231 +Cu 2.59210421 1.49655936 12.19511762 +Cu 5.15699335 1.49193175 12.19992232 +Cu 1.30718343 3.717492 12.19944858 +Cu 3.89145833 3.72869907 12.24014064 +Cu 6.43549575 3.72296778 12.24766909 +Cu 2.59317539 5.94176271 12.20611337 +Cu 5.15812618 5.92766663 12.22674854 +Cu 7.72448063 5.9336862 12.21589406 +Cu 0.05642646 0.02055223 14.3014538 +Cu 2.6292724 0.0387849 14.28715353 +Cu 5.19618274 0.00737598 14.31591946 +Cu 1.34882939 2.23546809 14.30601458 +Cu 3.91492553 2.23068159 14.3056965 +Cu 6.48417525 2.18964644 14.2780116 +Cu 2.62080409 4.47007551 14.31519653 +Cu 5.19096587 4.47287365 14.48836435 +Cu 7.79344598 4.44034022 14.32103299 +N 5.78244938 4.78104782 16.46480234 +C 7.05267653 4.17282057 16.94367672 +H 7.88744923 4.79683157 17.24007366 +H 7.20439493 3.13481657 16.67996855 +H 5.77302958 5.75645081 16.76638626 +H 5.8781477 4.17349615 17.53748333 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 281, +label = "CC(C)[Pt] + O=CO[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.63945e-20,'m^2/(molecule*s)'), n=2.54919, Ea=(123.883,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01276, dn = +|- 0.00163402, dEa = +|- 0.010291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00968681 1.499479 12.27149534 +Cu 2.59431602 1.48731159 12.21705309 +Cu 5.18301633 1.49683885 12.22328041 +Cu 1.30508999 3.69417955 12.21535084 +Cu 3.87585246 3.7074974 12.20166695 +Cu 6.44791594 3.70389315 12.21697949 +Cu 2.59706946 5.94006805 12.19955744 +Cu 5.16430588 5.93815576 12.20144732 +Cu 7.73506079 5.93804886 12.19393584 +Cu 0.06807335 -0.05616434 14.29179152 +Cu 2.64534372 -0.04756797 14.29567018 +Cu 5.20323625 -0.04384887 14.28098439 +Cu 1.37886307 2.18371252 14.34782224 +Cu 3.93556572 2.1955927 14.31756019 +Cu 6.47254294 2.1961451 14.61699485 +Cu 2.63451086 4.41938824 14.30433176 +Cu 5.1965938 4.41043484 14.30682189 +Cu 7.78190756 4.42088055 14.28132594 +C 6.23690002 3.61065806 17.33239336 +C 5.37971721 1.27026889 17.31485023 +C 6.1916348 2.30322988 16.5805085 +H 5.24354776 4.06975385 17.43390221 +H 6.9034698 4.35479022 16.89254492 +H 6.57977678 3.42868139 18.36434078 +H 5.40831923 0.27336703 16.86409673 +H 5.74123564 1.17799852 18.35288305 +H 4.3273805 1.5583016 17.40528891 +H 7.63597458 1.85888782 16.59299616 +O 1.0281559 1.58743664 16.736827 +O 2.37393518 0.20091885 17.90044363 +C 1.32308393 0.80062141 17.77768819 +H 0.51650117 0.74210018 18.53143615 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 282, +label = "C=CC[Pt] + C=C=[Pt] <=> C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38531e-07,'m^2/(molecule*s)'), n=0.566991, Ea=(157.98,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01097, dn = +|- 0.00140596, dEa = +|- 0.00885468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00786734 1.4729209 12.29633786 +Cu 2.56864559 1.46470958 12.21329321 +Cu 5.14724505 1.46236488 12.21850099 +Cu 1.28835078 3.64988061 12.23333167 +Cu 3.85518652 3.68375863 12.20667664 +Cu 6.42526184 3.65935027 12.2186596 +Cu 2.59120573 5.92863143 12.22626128 +Cu 5.13735086 5.91702558 12.2106931 +Cu 7.71010039 5.90095024 12.18838109 +Cu 0.05814611 -0.05291273 14.40767065 +Cu 2.61568357 -0.06913798 14.27635248 +Cu 5.14870108 -0.08524904 14.27933287 +Cu 1.35196433 2.16694813 14.43721561 +Cu 3.85786815 2.16990429 14.31025961 +Cu 6.3426033 2.18673406 14.43869023 +Cu 2.59526334 4.4024102 14.31244464 +Cu 5.13915237 4.39804003 14.29189118 +Cu 7.72788466 4.39065339 14.28239934 +C 5.55102921 1.17977282 17.29288442 +C 6.22070909 2.16760057 16.47207807 +C 4.90030043 1.4341537 18.45333467 +H 5.54609431 0.15119327 16.92725512 +H 6.3297108 3.12871957 16.99320352 +H 7.57712492 1.75864502 16.34617776 +H 4.373741 0.65321388 18.99072762 +H 4.84735471 2.436986 18.8639963 +C 1.3457555 0.40740994 17.17230478 +C 0.94868954 1.15950894 16.13455692 +H 0.81211212 0.41410322 18.12247135 +H 2.21480355 -0.24540891 17.11875718 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 283, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.58651e-19,'m^2/(molecule*s)'), n=2.64967, Ea=(129.357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01898, dn = +|- 0.00242267, dEa = +|- 0.0152579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02355014 1.50861732 12.22133239 +Cu 2.55742931 1.49792864 12.18342504 +Cu 5.14665485 1.50349617 12.20935832 +Cu 1.27519634 3.71726612 12.19441857 +Cu 3.87101132 3.73144191 12.21360787 +Cu 6.40267421 3.70568281 12.30584461 +Cu 2.57455789 5.95025019 12.19934409 +Cu 5.13299714 5.93533869 12.23172079 +Cu 7.70282081 5.94450378 12.19045662 +Cu -0.00909186 0.07956691 14.30691138 +Cu 2.58795384 0.07716902 14.27160091 +Cu 5.13993299 0.05844 14.28117614 +Cu 1.29620446 2.28760854 14.28841469 +Cu 3.84818842 2.28114866 14.25023981 +Cu 6.46160957 2.26431166 14.63749009 +Cu 2.55385875 4.51172666 14.27343023 +Cu 5.11638196 4.55060382 14.44881742 +Cu 7.72539065 4.53196793 14.28802209 +C 7.657641 2.83754443 17.41674956 +C 5.71650371 1.25577558 17.42578533 +C 6.49906929 2.2698062 16.62551674 +H 7.33320847 3.11132948 18.43181813 +H 8.10561922 3.71890197 16.94744156 +H 8.45572342 2.09439522 17.54322499 +H 6.29847746 0.33711128 17.5845234 +H 5.49544644 1.64797418 18.42968099 +H 4.77330942 0.96645147 16.95661385 +H 5.58228013 3.51816922 16.54455381 +O 5.94600127 6.45067773 17.73551945 +C 4.82367158 4.48251653 16.68176797 +C 5.35085632 5.53748637 17.28978958 +H 3.82879374 4.15266273 16.96198971 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 284, +label = "CC(C)[Pt] + vacantX <=> [Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67336e-10,'m^2/(molecule*s)'), n=-0.0214323, Ea=(133.885,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03458, dn = +|- 0.00437972, dEa = +|- 0.0275834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,D} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01754272 1.49811391 12.20582603 +Cu 2.57045069 1.47861872 12.14326546 +Cu 5.16511844 1.49729037 12.19766712 +Cu 1.29470063 3.71647451 12.15002619 +Cu 3.87115992 3.71743163 12.16455458 +Cu 6.42737753 3.68795771 12.21367729 +Cu 2.58839144 5.94246218 12.16172809 +Cu 5.14085791 5.93318148 12.19823981 +Cu 7.7263861 5.94621371 12.16019424 +Cu 0.02706705 0.01124895 14.30894998 +Cu 2.59974554 0.00814314 14.25107839 +Cu 5.18250826 -0.00880029 14.26272824 +Cu 1.33675193 2.24718829 14.21001595 +Cu 3.84423525 2.23294636 14.21181853 +Cu 6.43762172 2.26469088 14.48810158 +Cu 2.60042273 4.45643131 14.24742184 +Cu 5.16461309 4.44775074 14.32282582 +Cu 7.74648451 4.48250241 14.21893186 +C 7.3618813 3.06551439 17.2720826 +C 5.20268597 1.88417992 17.28037996 +C 6.27954351 2.46991932 16.41260911 +H 6.94548196 3.8595199 17.93013712 +H 8.20776449 3.49529723 16.71112822 +H 7.75844152 2.29740328 17.97123607 +H 5.64674118 1.1445798 17.98269487 +H 4.75649918 2.6621549 17.93552076 +H 4.38934675 1.39060544 16.72464018 +H 6.70077516 0.85484689 15.41190645 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 285, +label = "O=C(O)O[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73286e-17,'m^2/(molecule*s)'), n=1.3069, Ea=(49.327,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03053, dn = +|- 0.00387428, dEa = +|- 0.0244001 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00279601 1.48098069 12.22259458 +Cu 2.58186455 1.46775789 12.21881852 +Cu 5.15610036 1.47658441 12.25313877 +Cu 1.29826322 3.70322658 12.19325503 +Cu 3.86259218 3.65351296 12.21978166 +Cu 6.42651935 3.68521812 12.21984415 +Cu 2.55476732 5.9361372 12.20310772 +Cu 5.16457394 5.93439907 12.20646543 +Cu 7.71326207 5.9353027 12.19791963 +Cu 0.01937509 -0.06257762 14.24323205 +Cu 2.57034969 -0.08615744 14.37305096 +Cu 5.16255694 -0.04680406 14.36944199 +Cu 1.33199003 2.24017979 14.2526875 +Cu 3.92320511 2.20084983 14.42011533 +Cu 6.49329369 2.20306028 14.42569589 +Cu 2.62158166 4.43504915 14.27574999 +Cu 5.16117185 4.40310189 14.29236289 +Cu 7.74340786 4.42635614 14.25425868 +O 8.31100269 1.12299379 18.22306399 +O 9.2695412 2.09822783 16.45517215 +O 7.02538506 2.09306872 16.62833946 +C 8.14452886 1.79368647 17.06949498 +H 7.42396487 0.89746884 18.55729684 +O 4.99097897 -0.08515654 17.8298433 +C 3.7125621 0.73391245 15.84747346 +C 4.39831687 0.29111825 16.87509971 +H 2.50242521 1.41766542 16.41243267 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 286, +label = "CC(C)[Pt] + C=C=[Pt] <=> CC(C)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.15071e-14,'m^2/(molecule*s)'), n=1.3234, Ea=(109.629,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01887, dn = +|- 0.00240829, dEa = +|- 0.0151674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00739383 1.48332345 12.28302973 +Cu 2.58374854 1.48730443 12.19140056 +Cu 5.17460845 1.48068453 12.26139667 +Cu 1.29494134 3.71577146 12.20662766 +Cu 3.8766999 3.71969632 12.20531818 +Cu 6.43797266 3.6947652 12.22528943 +Cu 2.58362673 5.94233336 12.20109624 +Cu 5.1412166 5.95097864 12.21885758 +Cu 7.74007563 5.95212995 12.21774196 +Cu 0.04670647 -0.02568536 14.40235225 +Cu 2.62799535 0.03935465 14.30624652 +Cu 5.20683833 -0.02165857 14.40042757 +Cu 1.35742843 2.2475567 14.2882873 +Cu 3.90546605 2.25105681 14.28371541 +Cu 6.49768443 2.38251534 14.5880297 +Cu 2.62917614 4.45425583 14.29766475 +Cu 5.19810064 4.49738253 14.28783308 +Cu 7.76695925 4.49909147 14.29252623 +C 7.79769329 2.4444727 17.41986075 +C 5.31954113 2.64335801 17.43055154 +C 6.54020182 2.34943597 16.60412632 +H 7.68508837 1.99543837 18.41697315 +H 8.01434398 3.51103562 17.5814944 +H 8.67123977 2.01222314 16.92378123 +H 5.37635324 2.2120186 18.43976876 +H 5.25674017 3.73490469 17.55591867 +H 4.3890459 2.32720666 16.95095098 +H 6.41597949 0.79479043 16.36144349 +C 6.48544137 -1.12850561 17.20463458 +C 6.42398725 -0.34749734 16.11101673 +H 6.50347091 -0.70760245 18.21088842 +H 6.52006782 -2.21325576 17.15061245 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 287, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96407e-12,'m^2/(molecule*s)'), n=0.981627, Ea=(95.4342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0035, dn = +|- 0.000449743, dEa = +|- 0.00283247 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00553759 1.48405999 12.26333215 +Cu 2.57774723 1.48366248 12.17540668 +Cu 5.16723831 1.48280425 12.22186021 +Cu 1.29597499 3.70179429 12.16558302 +Cu 3.88191925 3.71134556 12.20416665 +Cu 6.42105363 3.67312812 12.24399033 +Cu 2.58760892 5.92969346 12.20666024 +Cu 5.13920251 5.93154744 12.2249443 +Cu 7.71369446 5.93270918 12.18385584 +Cu 0.04858192 -0.0406801 14.33160896 +Cu 2.62784732 -0.00948978 14.26417471 +Cu 5.17160413 -0.03507738 14.28876375 +Cu 1.34636808 2.20381389 14.27729473 +Cu 3.87916177 2.18834226 14.27461067 +Cu 6.40063118 2.15292529 14.80981201 +Cu 2.59133907 4.38942204 14.26371729 +Cu 5.17873005 4.40718103 14.34392032 +Cu 7.7577507 4.40263668 14.22348843 +O 5.53047151 4.79138907 16.55553964 +C 5.73762567 3.71124876 17.50332927 +C 6.85885143 2.82463101 17.02994722 +H 4.79855217 3.15432049 17.63220285 +H 6.00770954 4.15278818 18.47396991 +H 7.69157838 3.39395863 16.60918865 +H 7.25941146 2.22192443 17.84262239 +H 4.80590107 5.36310618 16.86184171 +O 5.26753401 0.58519473 17.1777805 +O 7.35471802 0.12952977 16.53161437 +C 6.35475077 0.88289793 16.3786483 +H 4.51175046 1.12761747 16.89363482 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 288, +label = "OC[Pt] + NC=[Pt] <=> OC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.42993e-14,'m^2/(molecule*s)'), n=0.182272, Ea=(59.8899,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04069, dn = +|- 0.00513903, dEa = +|- 0.0323655 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -3.942e-05 1.41462603 12.20752139 +Cu 2.56920886 1.39958624 12.22056175 +Cu 5.12888494 1.40812863 12.21370935 +Cu 1.26884423 3.64597835 12.23113959 +Cu 3.85118227 3.63356782 12.19622654 +Cu 6.43004263 3.63982923 12.22459265 +Cu 2.55496317 5.8592253 12.1981544 +Cu 5.14796394 5.87020814 12.22235171 +Cu 7.67652123 5.84348441 12.3053139 +Cu -0.01930109 -0.0920487 14.28338004 +Cu 2.53977754 -0.04964094 14.53645789 +Cu 5.14716191 -0.08763903 14.31530299 +Cu 1.28842033 2.12283897 14.29387824 +Cu 3.85484214 2.14523915 14.31607266 +Cu 6.41467454 2.11395508 14.32097278 +Cu 2.58072175 4.36912728 14.30277667 +Cu 5.11683996 4.36017215 14.27324619 +Cu 7.70935487 4.30039669 14.47283041 +O 8.41082626 3.65434518 17.30797159 +C 7.4156372 4.00598793 16.44761887 +H 6.47819656 3.68520183 16.92528037 +H 6.92133813 5.48127457 16.51459952 +H 9.26860861 3.83493036 16.87975124 +N 5.34208093 6.67446466 17.42925409 +C 6.47207739 6.58287021 16.63804938 +H 5.30189971 7.34464334 18.18216042 +H 4.44638056 6.41053813 17.04648519 +H 7.28921268 7.15866674 17.08281572 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 289, +label = "OCC[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80934e-08,'m^2/(molecule*s)'), n=1.7465, Ea=(196.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02587, dn = +|- 0.00329002, dEa = +|- 0.0207205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00238097 1.43337646 12.22081488 +Cu 2.5705074 1.44986922 12.19343667 +Cu 5.13834411 1.46442425 12.19101002 +Cu 1.28644871 3.67746304 12.18629279 +Cu 3.87233457 3.69839806 12.22639668 +Cu 6.42087074 3.70349738 12.21299138 +Cu 2.58281792 5.91747126 12.22314269 +Cu 5.12163283 5.91456317 12.3141875 +Cu 7.70458097 5.90904395 12.19646634 +Cu -0.02301003 -0.06003371 14.74678863 +Cu 2.59995177 -0.04475679 14.3254474 +Cu 5.13625904 -0.05952348 14.27406664 +Cu 1.30713427 2.15648003 14.27142764 +Cu 3.85515525 2.16191752 14.29464204 +Cu 6.42356597 2.17275324 14.23588104 +Cu 2.58130684 4.37185713 14.28106838 +Cu 5.15974583 4.39474884 14.4256823 +Cu 7.75731222 4.40280361 14.28299469 +O 5.88972779 4.73164496 16.78154736 +C 6.16304919 3.61831742 17.72834433 +C 6.79868753 2.51772952 16.94426818 +H 5.20898202 3.3056318 18.16811397 +H 6.81619098 4.00015601 18.52130832 +H 7.77436287 2.78751535 16.52723741 +H 6.07639861 2.14962074 16.1995351 +H 5.24611957 5.36645425 17.15430035 +N -1.22633959 -0.83381878 17.32934352 +N -0.3385017 -0.0214246 16.72193215 +H -1.5002338 -0.59327002 18.27785429 +H -1.955696 -1.2818061 16.77331787 +H -0.44865156 1.07861228 17.1682298 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 290, +label = "OCC#[Pt] + vacantX <=> OC[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.85325e-12,'m^2/(molecule*s)'), n=1.27037, Ea=(216.898,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04256, dn = +|- 0.00536925, dEa = +|- 0.0338154 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00432824 1.48419078 12.18992776 +Cu 2.59524888 1.49178526 12.20441736 +Cu 5.13140665 1.48896641 12.23568232 +Cu 1.28719405 3.70594951 12.19133342 +Cu 3.86123611 3.69599952 12.21067211 +Cu 6.42256928 3.70271637 12.19704753 +Cu 2.57666303 5.9345582 12.19451858 +Cu 5.14483381 5.93169109 12.18361354 +Cu 7.71464464 5.92675843 12.19685754 +Cu 0.04374858 0.00669416 14.29470095 +Cu 2.60378889 -0.00900616 14.26115029 +Cu 5.17439019 -0.03324096 14.31280967 +Cu 1.30617668 2.2156023 14.25580254 +Cu 3.81279385 2.18533773 14.62206809 +Cu 6.4870857 2.17218251 14.34429284 +Cu 2.59835297 4.45140013 14.28799656 +Cu 5.14924533 4.5184116 14.30579624 +Cu 7.75248267 4.43521133 14.31438174 +O 4.46994897 1.34129767 17.5331848 +C 3.50957794 2.05301046 16.8633842 +C 5.27281569 3.06086212 15.46586934 +H 2.58674614 1.46599521 16.79142386 +H 3.34913023 3.09345342 17.15874032 +H 5.29848346 1.84756327 17.4511748 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 291, +label = "CC[Pt] + NN=[Pt] <=> CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15968e-11,'m^2/(molecule*s)'), n=0.643315, Ea=(112.088,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01502, dn = +|- 0.00192016, dEa = +|- 0.0120931 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *1 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05529492 1.50884889 12.21849556 +Cu 2.52222896 1.50926072 12.19959318 +Cu 5.11456845 1.5017409 12.24970039 +Cu 1.22472325 3.74486988 12.2112605 +Cu 3.81430502 3.734652 12.20015412 +Cu 6.37505439 3.74957331 12.17741716 +Cu 2.5183063 5.96701915 12.24102968 +Cu 5.07789037 5.98377664 12.21693447 +Cu 7.68386267 5.9633282 12.26463547 +Cu -0.03353126 0.00975181 14.38282894 +Cu 2.51732946 0.04355215 14.31029991 +Cu 5.07091236 0.03147441 14.47503754 +Cu 1.24000537 2.26225081 14.28918858 +Cu 3.7838319 2.25950093 14.30000642 +Cu 6.36288414 2.39827091 14.29132571 +Cu 2.5077089 4.44309875 14.29720231 +Cu 5.05655011 4.51333937 14.26322573 +Cu 7.64294302 4.49613923 14.38480067 +C 6.25681359 3.46290288 17.28121863 +C 6.97791539 2.69276736 16.18425583 +H 5.19575165 3.61026059 17.06328345 +H 6.70914729 4.45092427 17.44873555 +H 6.33525524 2.92275775 18.23697551 +H 8.02043301 2.53099112 16.50126011 +H 6.58901553 1.31605233 16.23333249 +N 6.47968887 -0.76126404 17.05476495 +N 6.45651432 0.13575523 16.00418189 +H 5.70791816 -0.66098199 17.70942086 +H 7.37891201 -0.84879723 17.52223459 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 292, +label = "OC[Pt] + O=C(O)[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91679e-11,'m^2/(molecule*s)'), n=-0.524128, Ea=(112.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00882, dn = +|- 0.00113092, dEa = +|- 0.00712252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00601611 1.4620169 12.19873731 +Cu 2.59040919 1.4640556 12.26589434 +Cu 5.12759812 1.47659508 12.23561869 +Cu 1.29192777 3.69159676 12.21262996 +Cu 3.86042942 3.68212482 12.22940989 +Cu 6.42644662 3.69820944 12.20764556 +Cu 2.57636378 5.91341731 12.21115843 +Cu 5.14664925 5.92136161 12.2233393 +Cu 7.70722898 5.92682759 12.2314287 +Cu 0.00783684 -0.06273211 14.31963033 +Cu 2.57330074 -0.06963956 14.39587995 +Cu 5.16371811 -0.06093647 14.30747892 +Cu 1.27550423 2.16958873 14.30114664 +Cu 3.89557204 2.20706251 14.47772801 +Cu 6.46086398 2.17102627 14.29036949 +Cu 2.5729724 4.38934421 14.32054012 +Cu 5.16893949 4.40223999 14.31348379 +Cu 7.72594514 4.39395309 14.3148415 +O 4.89441314 2.46238428 17.32376468 +C 3.77757492 2.31146271 16.54780116 +H 3.00431137 2.96600017 16.9830594 +H 3.30512285 1.14145461 16.54907526 +H 5.62378797 1.9181492 16.97610386 +O 1.40058101 0.08418769 17.45327797 +O 3.42275543 -0.95967546 17.53652857 +C 2.71252338 -0.08455217 17.10220322 +H 1.1921207 -0.58718941 18.12781736 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 293, +label = "CC(C)[Pt] + O=C=C=[Pt] <=> CC(C)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.59527e-16,'m^2/(molecule*s)'), n=0.939473, Ea=(126.263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04854, dn = +|- 0.00610622, dEa = +|- 0.0384568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02346026 1.45611275 12.24801653 +Cu 2.56288041 1.47148905 12.1905291 +Cu 5.14836787 1.46197309 12.27290628 +Cu 1.28051757 3.70436396 12.22223788 +Cu 3.84238525 3.70642803 12.21697472 +Cu 6.41729508 3.66949116 12.21786696 +Cu 2.55959127 5.92500291 12.20436758 +Cu 5.12574556 5.9212954 12.20611649 +Cu 7.70854741 5.92321599 12.21147125 +Cu 0.00831346 -0.09207061 14.33438254 +Cu 2.52945545 -0.04145508 14.29378212 +Cu 5.05594853 -0.0785712 14.36130874 +Cu 1.26677966 2.17834727 14.2836655 +Cu 3.78811997 2.18918597 14.28926675 +Cu 6.38536606 2.25729284 14.52659018 +Cu 2.52582539 4.41664494 14.3753841 +Cu 5.11764882 4.39635865 14.29988166 +Cu 7.65371864 4.40500408 14.30454935 +C 7.67069374 2.39422186 17.34508181 +C 5.19063181 2.40187063 17.35620323 +C 6.42605967 2.15095265 16.53519651 +H 7.75377887 3.4540521 17.62334254 +H 8.59637727 2.11335556 16.83459092 +H 7.62215547 1.84169226 18.29540733 +H 5.23065963 1.81760613 18.28835261 +H 5.13547034 3.45371706 17.66796219 +H 4.25826427 2.1572999 16.84082717 +H 6.41612354 0.62018166 16.16155605 +O 6.44039392 -1.97028351 17.96869273 +C 6.42325562 -1.34782773 16.96270956 +C 6.4050585 -0.59368568 15.88192222 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 294, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90014e-17,'m^2/(molecule*s)'), n=1.42379, Ea=(125.193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01693, dn = +|- 0.00216269, dEa = +|- 0.0136205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01212852 1.48890494 12.19740618 +Cu 2.55950865 1.48825652 12.20321608 +Cu 5.13228754 1.47150859 12.24177758 +Cu 1.27406392 3.71587583 12.19544584 +Cu 3.85151641 3.72487019 12.22663793 +Cu 6.39799014 3.72440082 12.20263531 +Cu 2.55423379 5.94946863 12.20081603 +Cu 5.12960414 5.92843746 12.22762128 +Cu 7.71552975 5.94312151 12.24708336 +Cu -0.0203753 0.08741323 14.31554656 +Cu 2.51565747 0.0435044 14.31468805 +Cu 5.00580856 0.04972622 14.69695203 +Cu 1.23386096 2.2706853 14.29618534 +Cu 3.79188745 2.2610416 14.29902149 +Cu 6.37276728 2.28362283 14.28717863 +Cu 2.46521575 4.48863884 14.30101442 +Cu 5.07784657 4.4742155 14.61364648 +Cu 7.63278005 4.46833866 14.30027075 +C 3.62421439 5.14645012 17.00248422 +C 5.00955692 4.60235972 16.66876736 +C 2.99874196 5.72782282 15.73675987 +H 3.67271039 5.92015989 17.78660747 +H 2.979311 4.34874811 17.39768573 +H 5.24265863 3.65046183 17.14479041 +H 5.78482151 5.3295654 16.89142172 +H 2.0096028 6.49507688 16.22742076 +C 3.48422169 0.38462852 18.96873198 +C 4.07008664 -0.20104058 17.71509024 +C 4.67123671 0.51654087 16.74892105 +H 3.61020669 1.46864379 19.00449274 +H 2.41306328 0.16019237 19.03057884 +H 3.94749038 -0.05283977 19.86005224 +H 3.98914913 -1.28326141 17.61295014 +H 4.82908975 1.5776659 16.92925789 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 295, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.41583e-07,'m^2/(molecule*s)'), n=0.545664, Ea=(92.9287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02028, dn = +|- 0.0025868, dEa = +|- 0.0162916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05965079 1.51798572 12.23033762 +Cu 2.54491256 1.51585897 12.2287411 +Cu 5.09922476 1.50001286 12.2922838 +Cu 1.24693412 3.73063913 12.20154639 +Cu 3.81167721 3.72621612 12.21720945 +Cu 6.3814232 3.7257467 12.21183945 +Cu 2.51270092 5.97036685 12.2266515 +Cu 5.08892227 5.97047203 12.17723255 +Cu 7.67478004 5.96882803 12.22623836 +Cu -0.04884416 0.04072797 14.29862956 +Cu 2.49437507 0.04554249 14.28933491 +Cu 5.07949258 -0.04337772 14.47773211 +Cu 1.2304571 2.26379987 14.32625142 +Cu 3.78195388 2.27748994 14.39309395 +Cu 6.39331782 2.28368128 14.39153061 +Cu 2.51564975 4.47914023 14.30795567 +Cu 5.09131413 4.53125899 14.25105868 +Cu 7.65183891 4.47811237 14.28793034 +O 5.14970676 2.22925449 16.28172378 +C 5.21952383 3.08955494 17.43026632 +C 3.90652771 3.13251991 18.201237 +H 6.04162212 2.75147988 18.0778847 +H 5.47203644 4.09151062 17.06633663 +H 3.09461683 3.44970428 17.54069949 +H 3.65406018 2.15127199 18.61084667 +H 3.98209276 3.83975115 19.03369073 +N 4.14771209 -0.8751762 17.3334051 +C 5.16730091 -0.34773999 16.62292059 +H 6.11776511 -0.77569988 16.95204448 +H 5.14511583 1.08859692 16.48039699 +H 3.1954637 -0.60910397 17.11692669 +H 4.24727673 -1.70231784 17.90904793 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 296, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> [Pt]C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99112e-10,'m^2/(molecule*s)'), n=1.58387, Ea=(63.9042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01744, dn = +|- 0.00222737, dEa = +|- 0.0140279 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00851999 1.489971 12.20040061 +Cu 2.54814225 1.48655451 12.24298148 +Cu 5.13372521 1.47763182 12.24505296 +Cu 1.28127114 3.70600682 12.22179699 +Cu 3.85393717 3.7000023 12.19683142 +Cu 6.40776104 3.70391782 12.2423709 +Cu 2.55504888 5.91575668 12.1935786 +Cu 5.14552799 5.91229456 12.19648051 +Cu 7.72860691 5.90950153 12.25767202 +Cu 0.03021425 -0.04302706 14.20641188 +Cu 2.59076059 -0.05875764 14.30281248 +Cu 5.15415871 -0.03657278 14.48318837 +Cu 1.25434493 2.18950233 14.41609235 +Cu 3.80465354 2.18091442 14.33090883 +Cu 6.34727551 2.23653938 14.37206051 +Cu 2.55639038 4.3844003 14.31679303 +Cu 5.0842941 4.40367657 14.42617678 +Cu 7.6833263 4.39606987 14.38773872 +C 6.94572391 1.64809474 16.48532298 +C 7.77074386 2.67775514 15.98287277 +C 6.5986425 0.47385751 15.75457993 +H 6.49545295 1.78087462 17.47769495 +H 7.85186919 3.53926178 16.6553994 +C 3.78333853 4.9693386 17.00043847 +C 3.80877976 3.96120567 15.9587303 +H 4.6639902 5.61093346 17.09127306 +H 3.42197017 4.64089075 17.97898582 +H 3.02995592 5.91483701 16.58686879 +H 3.4426839 3.0010353 16.35161699 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 297, +label = "[Pt]CCC#[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.63457e-12,'m^2/(molecule*s)'), n=0.524393, Ea=(77.6778,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01824, dn = +|- 0.00232921, dEa = +|- 0.0146693 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} + +48 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.0202169 1.50484189 12.1873566 +Cu 2.60206595 1.50465877 12.27432428 +Cu 5.14880532 1.48658742 12.21192008 +Cu 1.32459272 3.68905298 12.28140582 +Cu 3.86013514 3.70013898 12.21809005 +Cu 6.4421184 3.70329498 12.19930178 +Cu 2.5763406 5.9290876 12.20026439 +Cu 5.15440176 5.93567573 12.18727198 +Cu 7.70732316 5.93538212 12.21846796 +Cu -0.03694773 0.03142974 14.2133713 +Cu 2.63043385 -0.04635446 14.34969714 +Cu 5.15993692 -0.05990441 14.28853089 +Cu 1.33893981 2.25462036 14.55620001 +Cu 3.97923714 2.15939089 14.47158711 +Cu 6.46519921 2.2237037 14.3340993 +Cu 2.65316773 4.4190262 14.51323428 +Cu 5.23363185 4.41884891 14.27496252 +Cu 7.77672564 4.42553086 14.31869323 +C 4.28185561 3.16221881 16.96420546 +C 4.98022318 1.92849014 16.36030685 +C 4.09667555 4.15996063 15.8422331 +H 3.31899601 2.8707835 17.40089277 +H 4.88061279 3.60022767 17.77898392 +H 6.06361225 2.01568275 16.50996388 +H 4.64617728 0.98179031 16.79075064 +N 1.25058076 0.59344019 15.58627934 +C 0.97127788 -0.03721954 16.79812056 +H 1.84601269 -0.25995574 17.42721724 +H 0.15564156 0.40338613 17.38623576 +H 0.55461253 -1.16614981 16.51055815 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 298, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.28778e-05,'m^2/(molecule*s)'), n=-2.12383, Ea=(84.2712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05133, dn = +|- 0.00644933, dEa = +|- 0.0406177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00042995 1.48112495 12.14919464 +Cu 2.5729393 1.48613845 12.1442858 +Cu 5.14623293 1.4844822 12.14203371 +Cu 1.29527107 3.71519577 12.17299848 +Cu 3.87384798 3.7276394 12.23330714 +Cu 6.3982612 3.7197152 12.19444704 +Cu 2.57955492 5.91514016 12.17191621 +Cu 5.14882321 5.90140564 12.20329975 +Cu 7.71039922 5.93290128 12.14640771 +Cu 0.01748192 0.00799913 14.21435485 +Cu 2.58492123 0.01937389 14.22165235 +Cu 5.14982949 0.00314581 14.21755967 +Cu 1.28300828 2.20807352 14.213923 +Cu 3.8742892 2.19539526 14.21139485 +Cu 6.41759719 2.22773151 14.22422795 +Cu 2.5670739 4.43207508 14.32181254 +Cu 5.21570624 4.51301293 14.96350126 +Cu 7.69006392 4.45299646 14.2176824 +O 6.23071487 2.95893167 17.16597779 +C 6.99997401 5.25323751 17.35674241 +C 7.37339806 5.01053092 18.82109627 +C 6.19699295 4.09629785 16.71211956 +H 6.44328012 6.19582246 17.22232345 +H 7.90288266 5.36658671 16.72417471 +H 7.93986839 4.07162848 18.94593388 +H 7.9890283 5.84128673 19.20856919 +H 6.47659645 4.93776008 19.46126676 +N 2.85118113 4.21347753 16.46260381 +C 4.0879426 4.96391224 16.75969879 +H 3.89897388 6.04167179 16.61853304 +H 4.4165299 4.80159594 17.80288282 +H 2.03695087 4.55977969 16.98995066 +H 2.97040241 3.22042568 16.71278119 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 299, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.14244e-13,'m^2/(molecule*s)'), n=1.30882, Ea=(67.456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02772, dn = +|- 0.00352224, dEa = +|- 0.022183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00056013 1.45022337 12.22356809 +Cu 2.57239349 1.43922351 12.1975481 +Cu 5.15605146 1.46682775 12.2196913 +Cu 1.29155159 3.65708905 12.19560677 +Cu 3.87113189 3.67814186 12.23057316 +Cu 6.4129418 3.66069083 12.29008756 +Cu 2.57928995 5.9034334 12.20028613 +Cu 5.14728396 5.86901634 12.24422452 +Cu 7.70881191 5.88584819 12.18950519 +Cu 0.04968245 -0.04675058 14.30735735 +Cu 2.6326592 -0.0331148 14.29867806 +Cu 5.17336846 -0.05298213 14.27590962 +Cu 1.35365615 2.18101322 14.31448281 +Cu 3.89707594 2.16811343 14.29178258 +Cu 6.52779838 2.14528573 14.45535893 +Cu 2.61484584 4.40913282 14.29377645 +Cu 5.18595285 4.41999771 14.54846365 +Cu 7.79075128 4.42382819 14.28066896 +N 5.44601526 4.26512011 16.55536457 +C 4.34302159 4.10705484 17.52274146 +H 3.72156243 5.00624551 17.58189333 +H 3.7053232 3.27565004 17.21122042 +H 4.72963537 3.89622659 18.52702587 +H 6.06993542 4.99840214 16.89729999 +O 6.61176603 0.97445333 17.24270653 +C 6.99504414 2.0702327 16.49987419 +H 7.98504367 2.35805359 16.87323254 +H 6.21188863 3.09244219 16.51577972 +H 5.74498043 0.67099948 16.91836523 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 300, +label = "CC(C)[Pt] + [Pt] <=> CCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.67353e-12,'m^2/(molecule*s)'), n=1.12251, Ea=(44.1127,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03447, dn = +|- 0.00436609, dEa = +|- 0.0274975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {13,S} +13 *4 X u0 p0 c0 {12,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0082774 1.44646729 12.22827637 +Cu 2.5697704 1.43475146 12.19375292 +Cu 5.1471672 1.44544058 12.22474228 +Cu 1.28345133 3.66948173 12.20451566 +Cu 3.85573727 3.66876068 12.20460852 +Cu 6.42378294 3.63916882 12.24202093 +Cu 2.56962762 5.89653864 12.20775573 +Cu 5.13431697 5.89648841 12.2101947 +Cu 7.71289562 5.89634903 12.21032153 +Cu -0.00396035 -0.0785373 14.33396036 +Cu 2.57020427 -0.07086818 14.30167213 +Cu 5.14474457 -0.07909455 14.3337169 +Cu 1.3111979 2.16915798 14.28422016 +Cu 3.83298645 2.16738067 14.283445 +Cu 6.42255098 2.16503011 14.58636585 +Cu 2.57116149 4.38172381 14.31485851 +Cu 5.13943184 4.3824921 14.30534995 +Cu 7.71050685 4.38206138 14.30669219 +C 7.67804118 1.4805468 17.52251841 +C 5.12304438 1.47946821 17.53647515 +C 6.39616933 1.99098552 16.90480956 +H 7.68528114 1.73278096 18.59362201 +H 8.56298414 1.93453868 17.07173153 +H 7.77172432 0.3933211 17.44477716 +H 5.03424068 0.39053576 17.47855121 +H 5.11731369 1.75150991 18.60318398 +H 4.23106403 1.91876908 17.08416339 +H 6.39339252 3.07834336 16.81140741 +H 6.40655537 0.75701853 15.42451868 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 301, +label = "CC(O)[Pt] + vacantX <=> O[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.60006e-08,'m^2/(molecule*s)'), n=0.623685, Ea=(83.7257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08638, dn = +|- 0.0106742, dEa = +|- 0.0672257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {8,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03216016 1.47430709 12.24245892 +Cu 2.55403975 1.47312481 12.19027583 +Cu 5.14072268 1.47168998 12.26382245 +Cu 1.26231032 3.70793325 12.20343207 +Cu 3.8465197 3.70428523 12.19900569 +Cu 6.41134 3.69238877 12.20963074 +Cu 2.55020622 5.93842027 12.23187372 +Cu 5.10192265 5.94593856 12.21969643 +Cu 7.70681225 5.93584369 12.23245411 +Cu -0.00696558 -0.05959699 14.39453063 +Cu 2.5171956 -0.03248964 14.30568241 +Cu 5.05403279 -0.04739568 14.42030647 +Cu 1.25059147 2.19379832 14.2887203 +Cu 3.7770553 2.19124615 14.29198388 +Cu 6.36493274 2.25922679 14.40788563 +Cu 2.5182992 4.38583778 14.28361325 +Cu 5.0828745 4.4254064 14.28308654 +Cu 7.65118483 4.42413317 14.31558378 +O 6.40863671 -0.24226193 15.99825188 +C 5.56663953 2.42595685 17.39802715 +C 6.55427636 2.13845264 16.31986304 +H 4.5269925 2.39320531 17.06731485 +H 5.765233 3.45303447 17.74657091 +H 5.7057446 1.7768135 18.26928528 +H 7.54404489 1.95428576 16.74694284 +H 6.44384409 -0.96642472 16.64676512 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 302, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51305e-11,'m^2/(molecule*s)'), n=0.49691, Ea=(98.1548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01121, dn = +|- 0.00143653, dEa = +|- 0.00904723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05945272 1.51305243 12.22205454 +Cu 2.53553472 1.50663488 12.21029436 +Cu 5.10657204 1.50954625 12.27496915 +Cu 1.24359158 3.7341361 12.20394748 +Cu 3.82256652 3.71033979 12.22756694 +Cu 6.37846579 3.72555747 12.21979895 +Cu 2.50612666 5.97466703 12.22483935 +Cu 5.10226438 5.96209154 12.20623566 +Cu 7.66829896 5.96129106 12.21549049 +Cu -0.05187264 0.02762451 14.29791127 +Cu 2.49941423 0.03289953 14.33247958 +Cu 5.09039628 -0.04659278 14.4019853 +Cu 1.2216642 2.26600871 14.29022318 +Cu 3.73573132 2.30022885 14.39156459 +Cu 6.4242409 2.30828626 14.43950972 +Cu 2.51069865 4.48489415 14.29695035 +Cu 5.07808683 4.50003068 14.2995307 +Cu 7.64607268 4.47695648 14.30607714 +O 7.26394931 1.97732381 17.27506233 +C 6.22835552 2.45897598 16.50442089 +H 5.80169394 3.37198383 16.94495433 +H 5.22888519 1.61534801 16.26358388 +H 7.43093513 2.55103715 18.03954305 +N 4.16400774 0.98917137 15.79967569 +H 3.56701931 0.65733204 16.56178835 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 303, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.99967e-12,'m^2/(molecule*s)'), n=0.641601, Ea=(109.378,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02239, dn = +|- 0.0028528, dEa = +|- 0.0179668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00829909 1.41874485 12.20402861 +Cu 2.5826415 1.44250028 12.22004764 +Cu 5.1387362 1.42559563 12.22149705 +Cu 1.29268269 3.6726493 12.21709223 +Cu 3.85600481 3.66873776 12.23727292 +Cu 6.41927294 3.68012746 12.17698226 +Cu 2.57665959 5.88189053 12.22226586 +Cu 5.12036143 5.86844659 12.28130121 +Cu 7.71025382 5.89549276 12.21505638 +Cu 0.04151645 -0.05950058 14.45984156 +Cu 2.56252274 -0.0675002 14.31374796 +Cu 5.08453985 -0.14742997 14.35207128 +Cu 1.32990965 2.17183295 14.29379612 +Cu 3.85976774 2.15145651 14.40264354 +Cu 6.49433014 2.19912961 14.23736177 +Cu 2.56765725 4.38535582 14.38036805 +Cu 5.15656611 4.37382717 14.57137122 +Cu 7.70167896 4.37392642 14.30366548 +C 5.60361369 2.08204408 16.84253385 +C 5.65026792 2.34243467 18.17183175 +C 5.24711192 2.74653504 15.69564275 +H 5.99025089 0.9276638 16.50066092 +H 5.31471008 3.29428192 18.57118929 +H 6.02238507 1.60623453 18.87374849 +N 10.22686485 6.36490164 15.81486415 +H 10.31045678 5.65223285 16.54403262 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 304, +label = "OC[Pt] + ON=[Pt] <=> OC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04694e-11,'m^2/(molecule*s)'), n=0.412869, Ea=(76.0158,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02388, dn = +|- 0.00304006, dEa = +|- 0.0191462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05870266 1.51858105 12.20831611 +Cu 2.52525726 1.50715635 12.18607498 +Cu 5.09418215 1.51317839 12.21145494 +Cu 1.21186191 3.74609815 12.2197404 +Cu 3.82227403 3.73987834 12.2217512 +Cu 6.37691792 3.72169266 12.28362182 +Cu 2.51539853 5.95793918 12.19859172 +Cu 5.09604537 5.94834571 12.21269425 +Cu 7.65728914 5.94775575 12.22914274 +Cu -0.07455712 0.01979383 14.27310702 +Cu 2.48597249 0.06687493 14.29264678 +Cu 5.0645888 0.02084947 14.30711729 +Cu 1.23081158 2.2624599 14.26789725 +Cu 3.7722927 2.25751346 14.28856416 +Cu 6.3447911 2.15561037 14.39060453 +Cu 2.48573334 4.48567013 14.30331404 +Cu 5.0138602 4.49929566 14.39523549 +Cu 7.65690918 4.49179404 14.44311239 +O 7.24975746 1.49023059 17.21403332 +C 6.24928428 2.04692032 16.45850242 +H 5.31166084 1.78009496 16.95713402 +H 6.31305194 3.33319281 16.35848568 +H 8.10315499 1.71198813 16.80041396 +O 6.33370858 5.64282478 16.89769249 +N 6.29447751 4.58983859 15.91853302 +H 5.41117847 5.74774819 17.19454257 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 305, +label = "N[Pt] + O=C=C=[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04397e-12,'m^2/(molecule*s)'), n=1.69197, Ea=(117.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0146, dn = +|- 0.00186789, dEa = +|- 0.0117639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04727546 1.52337318 12.21308945 +Cu 2.62416472 1.54672116 12.27369592 +Cu 5.1964199 1.5246666 12.21838006 +Cu 1.33098327 3.7338381 12.21402267 +Cu 3.90617209 3.73436178 12.21907792 +Cu 6.46735567 3.73654561 12.25035636 +Cu 2.61723017 5.96488435 12.20477296 +Cu 5.19022676 5.95476998 12.2192559 +Cu 7.74810049 5.94977302 12.21868797 +Cu 0.05929249 0.0338478 14.29257417 +Cu 2.63391276 0.0535019 14.30012638 +Cu 5.20074883 0.0201527 14.29104656 +Cu 1.3393737 2.25662544 14.41332224 +Cu 3.92152809 2.24872861 14.42871077 +Cu 6.5005841 2.15473681 14.37960698 +Cu 2.6274909 4.50009121 14.29710921 +Cu 5.14534671 4.59234414 14.39335232 +Cu 7.80533742 4.54324028 14.37247007 +N 5.10527901 3.17918184 15.71986165 +H 4.62477178 3.11133847 16.62014296 +H 6.49651829 3.18726307 16.02967175 +O 9.14274435 2.99407164 17.95345933 +C 8.52576453 3.06546828 16.95029495 +C 7.80898575 3.1618752 15.85013727 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 306, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66455e-05,'m^2/(molecule*s)'), n=-0.391027, Ea=(70.6192,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01606, dn = +|- 0.00205286, dEa = +|- 0.0129288 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03263798 1.50542753 12.23499136 +Cu 2.54845644 1.49423746 12.2085004 +Cu 5.13421942 1.50405719 12.24044036 +Cu 1.26679968 3.6996487 12.21764796 +Cu 3.83048709 3.7211911 12.20574469 +Cu 6.40616866 3.70502426 12.226167 +Cu 2.55390849 5.95413802 12.21860754 +Cu 5.11493207 5.94905795 12.20516997 +Cu 7.66404522 5.9626622 12.20310511 +Cu -0.05016263 0.0005578 14.32687167 +Cu 2.52284309 0.02857771 14.3664286 +Cu 5.07655007 0.02873472 14.29713039 +Cu 1.26946622 2.26007966 14.35863601 +Cu 3.79948484 2.27298966 14.30137988 +Cu 6.29433037 2.30839336 14.55075739 +Cu 2.5067029 4.48326028 14.31273324 +Cu 5.074922 4.48389531 14.28805531 +Cu 7.67003651 4.50010301 14.26468821 +O 6.90398274 3.39731312 17.33368684 +C 5.75320931 1.39560358 17.60178467 +C 6.53945074 2.2716327 16.66403512 +H 4.78691068 1.86762323 17.81222177 +H 6.28448631 1.28408101 18.55581061 +H 5.57081118 0.41219599 17.16678049 +H 7.6169901 1.59774695 16.23966409 +H 7.40510009 3.98187111 16.72852718 +C 2.06301125 -0.15268893 18.09342402 +C 1.54725517 0.3558695 16.98517058 +C 1.00167402 0.86608534 15.92036126 +H 1.76498273 -1.12982114 18.45368896 +H 2.8130481 0.38245723 18.66551035 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 307, +label = "OC[Pt] + O=[Pt] <=> OC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5031e-13,'m^2/(molecule*s)'), n=1.46953, Ea=(69.4596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01403, dn = +|- 0.00179476, dEa = +|- 0.0113034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01401959 1.48046911 12.21750733 +Cu 2.58654154 1.48705997 12.21789668 +Cu 5.13273452 1.4899468 12.22860042 +Cu 1.30431731 3.70362717 12.20504032 +Cu 3.86018374 3.69482318 12.23093886 +Cu 6.43442888 3.70982775 12.20183993 +Cu 2.6114694 5.9508399 12.21122708 +Cu 5.14687059 5.93573136 12.22556527 +Cu 7.71753341 5.94323688 12.19818251 +Cu 0.05715767 0.00891282 14.45616383 +Cu 2.67756677 -0.0649425 14.30049815 +Cu 5.21764734 -0.00364893 14.28338088 +Cu 1.30282905 2.30409521 14.30295575 +Cu 3.92898646 2.25648616 14.55031693 +Cu 6.46270327 2.23886253 14.29332672 +Cu 2.63466748 4.49068944 14.30188594 +Cu 5.1921909 4.42110985 14.30899256 +Cu 7.7704492 4.4604891 14.28284015 +O 4.58325292 1.65432265 17.42975205 +C 3.63906653 2.20247826 16.63163341 +H 3.32992756 3.13314513 17.12307587 +H 2.55336487 1.43529659 16.20359363 +H 4.89861724 0.81836293 17.04021174 +O 1.61340089 0.89796826 15.66499519 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 308, +label = "CC[Pt] + O=C=C=[Pt] <=> CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18683e-15,'m^2/(molecule*s)'), n=0.757803, Ea=(139.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03117, dn = +|- 0.0039541, dEa = +|- 0.0249028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02365569 1.49709888 12.20104822 +Cu 2.54905658 1.48842599 12.21723393 +Cu 5.14370526 1.49526995 12.2793946 +Cu 1.24158341 3.7346333 12.21131745 +Cu 3.83574073 3.71671427 12.18691968 +Cu 6.40668838 3.71996039 12.22133414 +Cu 2.52264556 5.96308142 12.21416341 +Cu 5.13058993 5.95546405 12.21314012 +Cu 7.68793175 5.94361376 12.23576623 +Cu -0.07528242 0.04905618 14.29986816 +Cu 2.4796195 0.05227683 14.39825918 +Cu 5.10048245 0.04847273 14.44372074 +Cu 1.23092503 2.25515669 14.2930335 +Cu 3.78363576 2.28085476 14.30229794 +Cu 6.37978599 2.28690253 14.481217 +Cu 2.51961094 4.48336316 14.28121365 +Cu 5.02631083 4.50217346 14.26208923 +Cu 7.63626729 4.46832464 14.36446098 +C 6.05046704 3.42966176 17.23987207 +C 7.10198667 3.24250113 16.14202797 +H 5.63758979 2.47166745 17.56689945 +H 5.21036289 4.05373789 16.91791726 +H 6.49789212 3.89845934 18.12597329 +H 8.00201214 2.78444548 16.57029239 +H 7.49285845 4.73627117 16.10372887 +O 7.48345925 7.26317034 18.02762355 +C 7.54628575 6.71099933 16.98436518 +C 7.61688247 6.06436064 15.84161593 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 309, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01969e-05,'m^2/(molecule*s)'), n=-0.417944, Ea=(39.4877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01731, dn = +|- 0.00221121, dEa = +|- 0.0139261 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00373864 1.47716239 12.22098699 +Cu 2.57178908 1.47091733 12.19427327 +Cu 5.14093314 1.47708955 12.22465517 +Cu 1.29615767 3.70720218 12.22408513 +Cu 3.8425011 3.70628399 12.22742956 +Cu 6.42325864 3.67012589 12.21435177 +Cu 2.57053653 5.92107374 12.19790993 +Cu 5.14035294 5.91632004 12.19247292 +Cu 7.70533967 5.91508968 12.19288243 +Cu 0.07810551 -0.05001973 14.29681123 +Cu 2.56988487 -0.05642743 14.2817752 +Cu 5.06020474 -0.05920656 14.28790146 +Cu 1.31761885 2.18741031 14.29304167 +Cu 3.81406593 2.1912748 14.30593828 +Cu 6.39484586 2.18451218 14.66630968 +Cu 2.56227742 4.40015289 14.67918825 +Cu 5.14993799 4.37008553 14.3052469 +Cu 7.69211195 4.36031831 14.30476802 +O 7.48632858 2.13513963 17.49007085 +C 5.15688488 2.08000552 17.63571314 +C 6.36902236 1.79336233 16.80014704 +H 4.2720403 1.60786221 17.20720071 +H 4.98114963 3.16018714 17.68770715 +H 5.3094848 1.72099902 18.66033725 +H 6.41052019 0.58994142 16.28386411 +H 8.27078118 1.93705018 16.94519007 +N -1.28586626 -0.52690407 15.53099938 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 310, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.3908e-14,'m^2/(molecule*s)'), n=1.41681, Ea=(78.5551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00150023, dEa = +|- 0.00944843 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01036436 1.4760094 12.19816827 +Cu 2.56789303 1.48381705 12.21489988 +Cu 5.12741874 1.47660286 12.21891456 +Cu 1.26827439 3.71359071 12.20897388 +Cu 3.84574122 3.71763557 12.2180418 +Cu 6.40494556 3.73121309 12.16952763 +Cu 2.55894225 5.94429412 12.22489941 +Cu 5.1055341 5.92691864 12.2796504 +Cu 7.69702668 5.94742436 12.23283239 +Cu -0.03919727 0.0243211 14.47811947 +Cu 2.50390626 0.00365866 14.33885721 +Cu 5.0642953 -0.04153198 14.46499686 +Cu 1.25743729 2.22447847 14.27956079 +Cu 3.7883661 2.1909695 14.36739184 +Cu 6.46064103 2.27584553 14.22644312 +Cu 2.51002987 4.42950435 14.30600458 +Cu 5.08685128 4.47881865 14.48179432 +Cu 7.65838936 4.4792722 14.30942842 +O 5.32068639 2.63564623 18.00454766 +C 5.40505166 2.2891594 16.8424165 +C 5.15539192 2.85704668 15.56874053 +H 5.81468909 1.1522606 16.60455618 +O 6.46777361 -0.96992642 17.04485617 +C 6.35861559 -0.19987664 15.96553678 +H 7.39066968 -1.18391212 17.28599194 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 311, +label = "CC(O)[Pt] + O=[Pt] <=> CC(O)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50056e-07,'m^2/(molecule*s)'), n=0.535643, Ea=(51.2912,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0126, dn = +|- 0.00161347, dEa = +|- 0.0101616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01124097 1.49436821 12.21889535 +Cu 2.55874826 1.48875704 12.22598939 +Cu 5.14718305 1.49529652 12.2285342 +Cu 1.27120843 3.70887175 12.20209317 +Cu 3.84568997 3.71672869 12.2001103 +Cu 6.4198502 3.70062049 12.22624526 +Cu 2.56535884 5.95071091 12.20539637 +Cu 5.13306472 5.94584863 12.21943474 +Cu 7.67190521 5.96084107 12.20720746 +Cu -0.08026402 -0.02630682 14.30900551 +Cu 2.52350811 0.0418238 14.44323495 +Cu 5.06867593 0.03414464 14.29289348 +Cu 1.27776987 2.34214691 14.31527728 +Cu 3.84013451 2.28035739 14.29985465 +Cu 6.34663976 2.273095 14.57359933 +Cu 2.51966416 4.49416433 14.28846769 +Cu 5.09803988 4.46762968 14.29596617 +Cu 7.6622446 4.51632594 14.27910162 +O 6.75577681 3.27278626 17.40692367 +C 5.64664179 1.23966644 17.56828956 +C 6.5703392 2.10076869 16.76263745 +H 4.63396499 1.65754431 17.5861303 +H 5.99644127 1.19540648 18.60695625 +H 5.60084425 0.23161228 17.15515316 +H 7.69550926 1.50276233 16.23776956 +H 7.36853339 3.83226317 16.89202823 +O 8.64421946 0.96095173 15.68789216 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 312, +label = "C=CC[Pt] + N#[Pt] <=> C=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93695e-08,'m^2/(molecule*s)'), n=0.86366, Ea=(138.953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03351, dn = +|- 0.00424629, dEa = +|- 0.026743 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0239865 1.48553429 12.21211521 +Cu 2.57056657 1.48384103 12.25867521 +Cu 5.12329619 1.50170788 12.26226819 +Cu 1.26874945 3.70047187 12.19956495 +Cu 3.84302188 3.69680395 12.21955494 +Cu 6.4080345 3.70129659 12.224194 +Cu 2.54818942 5.94022969 12.19089759 +Cu 5.12740442 5.94116321 12.20316739 +Cu 7.6623613 5.95631474 12.21501622 +Cu -0.12556686 -0.07563359 14.29296029 +Cu 2.50864508 -0.00530874 14.54664507 +Cu 5.05265332 -0.0378052 14.27861085 +Cu 1.23338853 2.27213841 14.31830426 +Cu 3.81038286 2.25748598 14.50020701 +Cu 6.40681286 2.26372033 14.41332174 +Cu 2.4977953 4.43396512 14.27645174 +Cu 5.08209985 4.46025686 14.28789504 +Cu 7.64684904 4.48444865 14.30905756 +C 5.61501967 1.8081329 16.52880384 +C 6.88200815 2.40089101 16.52209859 +C 4.31096843 2.41942193 16.61134441 +H 5.59332707 0.7072902 16.49092293 +H 6.97333361 3.4343767 16.87322462 +H 8.11274755 1.35699838 16.27256852 +H 3.49878163 1.80814063 17.00135949 +H 4.27521416 3.46294558 16.91695866 +N 1.04548768 0.743471 15.53247538 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 313, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59095e-15,'m^2/(molecule*s)'), n=2.56612, Ea=(90.401,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01184, dn = +|- 0.00151679, dEa = +|- 0.00955268 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06618432 1.49903721 12.25466617 +Cu 2.49928181 1.52509868 12.18500604 +Cu 5.08010468 1.52658207 12.2081843 +Cu 1.20896847 3.7469571 12.20706658 +Cu 3.80438075 3.76166761 12.23045806 +Cu 6.36462333 3.74894773 12.21865277 +Cu 2.52013252 5.97745451 12.24146661 +Cu 5.06377228 5.9624364 12.22440141 +Cu 7.64515323 5.95451862 12.21536168 +Cu -0.13081765 0.07712431 14.51373669 +Cu 2.46640576 0.11077349 14.24248056 +Cu 5.01173679 0.07129336 14.29404221 +Cu 1.17047875 2.30875948 14.30886429 +Cu 3.71933714 2.28856455 14.29750836 +Cu 6.30302752 2.28972944 14.31580084 +Cu 2.42359091 4.50672576 14.29104972 +Cu 5.0463102 4.48230891 14.37124924 +Cu 7.55805304 4.50283175 14.4457132 +C 5.81676008 3.41296956 17.24040307 +C 5.99553274 4.51753139 16.19271354 +H 6.69965326 2.77528855 17.35968544 +H 4.96196078 2.76561025 17.03001085 +H 5.6405383 3.88084344 18.22065649 +H 6.86708364 5.12953706 16.48823423 +H 5.01755052 5.46385519 16.34660694 +N 7.95658959 -0.22114861 16.5058092 +C 6.8813969 -0.63195192 17.4305399 +H 6.0408165 0.07078508 17.43314484 +H 6.49593434 -1.60625061 17.11334443 +H 7.25368034 -0.72361542 18.45789571 +H 8.43493001 0.59165351 16.89996143 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 314, +label = "NC[Pt] + O=C=C=[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.9831e-13,'m^2/(molecule*s)'), n=1.66483, Ea=(82.5864,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02585, dn = +|- 0.00328833, dEa = +|- 0.0207098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 1.229e-05 1.48362716 12.20984914 +Cu 2.56266951 1.49194625 12.19292775 +Cu 5.13855177 1.48507235 12.21457974 +Cu 1.28930759 3.72745144 12.21877252 +Cu 3.8473916 3.74056598 12.25980511 +Cu 6.40363492 3.72810255 12.210915 +Cu 2.56856821 5.94124657 12.21338896 +Cu 5.12277549 5.9351479 12.27077148 +Cu 7.71523055 5.94529554 12.21612435 +Cu -0.01026358 0.10111848 14.36147939 +Cu 2.57613219 0.06617763 14.30637917 +Cu 5.13151334 0.05502467 14.37146478 +Cu 1.27993076 2.28106061 14.30167701 +Cu 3.828458 2.26065455 14.28609981 +Cu 6.41822525 2.28563935 14.280022 +Cu 2.50367714 4.4872741 14.38613859 +Cu 5.18900819 4.4617676 14.49370997 +Cu 7.68412257 4.50167088 14.30396602 +N 5.13317481 3.50516376 17.40798662 +C 5.14139545 4.59517765 16.63417167 +H 5.74055873 5.38882132 17.09467134 +H 3.9033286 5.16316271 16.25330551 +H 5.64482326 3.43275494 18.27846488 +H 4.65143842 2.66187139 17.12116188 +O 1.64661961 6.86287179 17.85985254 +C 2.1831782 6.38811422 16.90967053 +C 2.82188096 5.85528553 15.89397843 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 315, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29218e-10,'m^2/(molecule*s)'), n=0.62868, Ea=(113.841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01406, dn = +|- 0.00179822, dEa = +|- 0.0113251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03627746 1.50343991 12.22487206 +Cu 2.53972085 1.49964734 12.19679862 +Cu 5.13666252 1.5041713 12.25254203 +Cu 1.24560362 3.73358688 12.20456013 +Cu 3.83058228 3.72432503 12.19922667 +Cu 6.3986087 3.73323489 12.20766934 +Cu 2.53438813 5.96239564 12.23384021 +Cu 5.09894417 5.96533138 12.2217423 +Cu 7.69877864 5.93745663 12.26867925 +Cu -0.03839518 0.02808075 14.371091 +Cu 2.52280414 0.04756654 14.31182523 +Cu 5.07532011 0.03651112 14.39906554 +Cu 1.26153835 2.27325915 14.28419379 +Cu 3.78767834 2.26311356 14.29984354 +Cu 6.36209539 2.35219772 14.35265516 +Cu 2.5091946 4.47266081 14.28553633 +Cu 5.05423566 4.51028687 14.27637818 +Cu 7.64076824 4.48156326 14.49434192 +C 6.25919572 3.8029485 17.17403925 +C 7.0962296 3.05689507 16.1234713 +H 5.21039176 3.90479738 16.87797718 +H 6.6406999 4.80494885 17.40192116 +H 6.27052138 3.23876708 18.11851917 +H 8.13273993 2.98583954 16.49047573 +H 6.83022961 1.5924193 16.28650814 +O 6.69793574 0.42014379 16.27564257 +H 6.95948871 -0.05896971 17.08055356 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 316, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.9271e-06,'m^2/(molecule*s)'), n=-0.483987, Ea=(102.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00977, dn = +|- 0.00125207, dEa = +|- 0.00788548 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04684382 1.50213646 12.21784216 +Cu 2.55303102 1.50478489 12.23269436 +Cu 5.10682422 1.49184685 12.22093217 +Cu 1.24177164 3.72778671 12.19351119 +Cu 3.82866896 3.72398536 12.22181875 +Cu 6.37691774 3.75279935 12.17143637 +Cu 2.53278428 5.96340861 12.23146671 +Cu 5.06388925 5.9546272 12.29896834 +Cu 7.663076 5.96599089 12.21458136 +Cu -0.06896158 0.0412848 14.47310597 +Cu 2.4958027 0.02955987 14.33101188 +Cu 5.03699032 -0.05841288 14.36524999 +Cu 1.24843016 2.26198357 14.29439557 +Cu 3.8012243 2.23926855 14.40054567 +Cu 6.42290223 2.3546944 14.2322819 +Cu 2.50675798 4.43778322 14.2732354 +Cu 5.08265526 4.47551561 14.42888396 +Cu 7.66201046 4.49261991 14.28991966 +C 4.52998613 3.72542762 18.18740344 +C 4.88725094 3.25203427 16.99686374 +C 5.22994287 2.71621996 15.8667072 +H 5.13254413 4.46059026 18.71101827 +H 3.65704584 3.33609925 18.7020401 +H 5.818548 1.51553098 16.06077391 +N 6.41020137 -0.33575888 17.17817846 +N 6.31519587 0.25852118 15.9813734 +H 7.16504617 -0.9933806 17.35951739 +H 5.55197229 -0.49187278 17.69959824 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 317, +label = "OCC[Pt] + CC=C[Pt] <=> CC=CCCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.76944e-14,'m^2/(molecule*s)'), n=1.91639, Ea=(118.846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0134, dn = +|- 0.00171448, dEa = +|- 0.0107977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {16,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01052474 1.46249051 12.21392252 +Cu 2.57554097 1.4436477 12.18606506 +Cu 5.16149249 1.42796491 12.32171718 +Cu 1.28171297 3.68710944 12.18336306 +Cu 3.85877196 3.66176321 12.1944578 +Cu 6.41906246 3.63773756 12.23201452 +Cu 2.56482455 5.90196931 12.20407886 +Cu 5.13734218 5.88814492 12.18716759 +Cu 7.72637145 5.91630351 12.2255613 +Cu 0.01717629 -0.05793528 14.23442927 +Cu 2.56211768 -0.06378566 14.26892648 +Cu 5.15047778 -0.0817737 14.48557321 +Cu 1.29086744 2.17188605 14.24424503 +Cu 3.81560544 2.17943432 14.30166801 +Cu 6.37895108 2.19531114 14.91627508 +Cu 2.56456944 4.36887984 14.27614477 +Cu 5.13220756 4.37925096 14.29543619 +Cu 7.70207595 4.38467807 14.2654364 +O 4.95661352 3.77208064 17.48448547 +C 6.04108106 3.0419033 18.09953698 +C 7.0296891 2.61149489 17.05221766 +H 5.66268422 2.18402411 18.66402009 +H 6.56178164 3.70354244 18.81365065 +H 7.5052075 3.47287972 16.57603772 +H 7.80811994 1.97335059 17.46598928 +H 4.36807951 4.08776426 18.18472597 +C 4.03830514 0.40048034 17.35351746 +C 5.36623079 -0.06901894 16.81820283 +C 6.36130315 0.65402006 16.15581445 +H 3.72071216 1.35249152 16.92736955 +H 3.25219393 -0.34007053 17.18012766 +H 4.1116581 0.52336125 18.44385631 +H 5.68980346 -1.0244086 17.23788576 +H 7.34786921 0.17728952 16.27592172 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 318, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77518e-07,'m^2/(molecule*s)'), n=0.666983, Ea=(86.5275,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03057, dn = +|- 0.00387966, dEa = +|- 0.024434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01681949 1.47819212 12.21652172 +Cu 2.54967611 1.48652992 12.19432811 +Cu 5.12365563 1.48101216 12.21726695 +Cu 1.27181794 3.7206106 12.21141536 +Cu 3.83664512 3.73040836 12.25792043 +Cu 6.38473287 3.72655901 12.2101413 +Cu 2.5495065 5.94098225 12.20459627 +Cu 5.10083384 5.93226392 12.26552396 +Cu 7.69594431 5.94139 12.22426516 +Cu -0.09248677 0.05091897 14.36900642 +Cu 2.51298489 0.029601 14.30802854 +Cu 5.07409527 0.01990057 14.39143325 +Cu 1.2272413 2.23923619 14.30589845 +Cu 3.78709945 2.21751575 14.29332079 +Cu 6.36726362 2.24387854 14.28882913 +Cu 2.48636806 4.46041227 14.33668637 +Cu 5.15891867 4.41857621 14.48540038 +Cu 7.65116516 4.45691773 14.29528494 +N 5.05389265 3.56328698 17.43771957 +C 5.07802383 4.6233676 16.59703348 +H 5.61611302 5.46056291 17.0546448 +H 3.9344963 5.12072676 16.24971309 +H 5.4250528 3.59537517 18.3772375 +H 4.61970437 2.69503214 17.15643517 +C 8.96675013 6.06034931 18.08187334 +C 9.71207315 5.97024958 16.98578714 +C 10.46265298 5.83863102 15.93641422 +H 9.01799288 6.92333142 18.73736654 +H 8.27646086 5.26938321 18.35762567 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 319, +label = "OCC[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.50937e-11,'m^2/(molecule*s)'), n=0.786769, Ea=(148.774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03993, dn = +|- 0.00504421, dEa = +|- 0.0317683 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01023876 1.50610465 12.26245399 +Cu 2.58955399 1.48869372 12.19481636 +Cu 5.17547339 1.49912494 12.21857656 +Cu 1.30428217 3.71499123 12.20865219 +Cu 3.87399494 3.72392241 12.19483319 +Cu 6.44618137 3.6994573 12.2457827 +Cu 2.61730568 5.96635709 12.22022384 +Cu 5.16223215 5.95561368 12.21504052 +Cu 7.70656731 5.95066238 12.22186602 +Cu 0.0460683 -0.00181386 14.38648169 +Cu 2.60600408 0.05384453 14.42027134 +Cu 5.17343081 0.02391957 14.27885393 +Cu 1.41345956 2.31266771 14.32562951 +Cu 3.91997843 2.27122471 14.26529395 +Cu 6.45494871 2.27739027 14.53754489 +Cu 2.6336787 4.49914322 14.299388 +Cu 5.19293032 4.48066745 14.29224225 +Cu 7.76592897 4.49513982 14.30245002 +O 5.08477181 1.37184702 18.69400454 +C 5.75884238 0.91705017 17.49699557 +C 6.3420254 2.11650809 16.78288438 +H 5.03704855 0.40262448 16.83969953 +H 6.53335734 0.18490418 17.7565874 +H 7.12638742 2.61203437 17.36004202 +H 5.54209981 2.85182657 16.63470647 +H 4.87436543 0.59855155 19.23644324 +C 1.69078263 0.80746361 17.02943398 +C 1.13502006 0.97777098 15.80536404 +H 1.12251969 0.37778856 17.85690198 +H 2.69672936 1.1292138 17.28609528 +H -0.24448128 1.34455947 15.97251946 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 320, +label = "OC[Pt] + O=C(O)[Pt] <=> O=C(O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.08344e-17,'m^2/(molecule*s)'), n=1.85871, Ea=(74.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01602, dn = +|- 0.00204821, dEa = +|- 0.0128996 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02595879 1.49047973 12.20102885 +Cu 2.5878696 1.48709419 12.19989453 +Cu 5.16032311 1.49417641 12.19078112 +Cu 1.31072334 3.72009203 12.18398076 +Cu 3.89527808 3.73244029 12.2213654 +Cu 6.42894037 3.72808597 12.23658669 +Cu 2.59706777 5.947361 12.20515645 +Cu 5.15578227 5.92335599 12.25698476 +Cu 7.72108102 5.94176894 12.19910225 +Cu 0.04876905 0.03868432 14.31535393 +Cu 2.63232221 0.02235756 14.31294737 +Cu 5.1944692 0.03259596 14.28255816 +Cu 1.34940439 2.26323466 14.28852708 +Cu 3.91584006 2.25296444 14.26807799 +Cu 6.48221412 2.25249723 14.27532227 +Cu 2.62505421 4.4703966 14.28313673 +Cu 5.20425732 4.47184347 14.78233894 +Cu 7.78865309 4.47283921 14.27656075 +O 6.63131968 3.35692839 17.44102067 +C 5.31354641 3.51371951 17.1400495 +H 4.67411548 3.96649931 17.89560354 +H 4.90282305 2.61365547 16.69456238 +H 6.98967714 4.23305002 17.69174701 +O 4.11548296 6.18515583 16.78657808 +O 6.36960359 6.02725899 17.02874111 +C 5.35792752 5.61891986 16.44544413 +H 4.29196967 6.90846788 17.42229226 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 321, +label = "OC[Pt] + NN=[Pt] <=> OC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97931e-11,'m^2/(molecule*s)'), n=0.358851, Ea=(73.2081,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0346, dn = +|- 0.00438198, dEa = +|- 0.0275976 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05338694 1.51492298 12.21186454 +Cu 2.56016858 1.49860959 12.21178423 +Cu 5.12084695 1.50843315 12.27476359 +Cu 1.25509125 3.73542557 12.19004209 +Cu 3.83211748 3.71421484 12.22137288 +Cu 6.39293085 3.72948796 12.20627038 +Cu 2.51452659 5.97019439 12.22278279 +Cu 5.10862173 5.96050056 12.20027037 +Cu 7.67795911 5.96553513 12.22830897 +Cu -0.04855862 0.03781593 14.29642115 +Cu 2.4777458 0.02449216 14.3319115 +Cu 5.09964984 -0.018846 14.40409532 +Cu 1.25612741 2.27368017 14.25218233 +Cu 3.78171989 2.27115025 14.37658386 +Cu 6.4490336 2.33513948 14.38583813 +Cu 2.52394422 4.48203952 14.30124482 +Cu 5.08134756 4.49855998 14.28869518 +Cu 7.66805221 4.49017943 14.29543353 +O 7.27124024 2.43666159 17.29187359 +C 6.23773486 2.66802749 16.40434529 +H 5.66712394 3.50593632 16.82701063 +H 5.34192069 1.72245393 16.32797029 +H 7.84530317 1.75263751 16.9068245 +N 3.39277018 0.53002455 16.80910664 +N 4.3017237 1.06300718 15.91790737 +H 3.74634353 -0.23223526 17.38388326 +H 2.86804268 1.21706126 17.34565545 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 322, +label = "CC[Pt] + [Pt] <=> CC=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.92281e-14,'m^2/(molecule*s)'), n=1.82858, Ea=(169.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04819, dn = +|- 0.00606314, dEa = +|- 0.0381855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0473453 1.53063042 12.24690107 +Cu 2.5023428 1.52763953 12.20958162 +Cu 5.07971439 1.51745911 12.19989807 +Cu 1.22448441 3.7370828 12.24696786 +Cu 3.81773506 3.74049561 12.23576089 +Cu 6.36565796 3.7437516 12.19375713 +Cu 2.52420092 5.95999273 12.20207781 +Cu 5.08771598 5.9554026 12.22871246 +Cu 7.64924459 5.96039712 12.21178118 +Cu -0.08048351 0.04704807 14.31704341 +Cu 2.47028467 0.0768597 14.29735281 +Cu 5.06552373 0.03910081 14.29128198 +Cu 1.23310951 2.26685095 14.43507018 +Cu 3.76057359 2.27109796 14.31578659 +Cu 6.28017045 2.27327419 14.28122087 +Cu 2.53530477 4.51732542 14.30635117 +Cu 5.08911785 4.49240154 14.47298913 +Cu 7.58760583 4.52485954 14.32246864 +C 6.68436215 4.74854658 17.23082483 +C 6.74987245 3.80064524 16.03162819 +H 5.65369857 4.90024464 17.57199121 +H 7.10694561 5.73086644 17.01083129 +H 7.2388667 4.32407383 18.0784259 +H 6.34297578 2.82431809 16.35480557 +H 8.14576637 3.10422097 16.04671182 +H 1.19691062 2.52487213 16.12566395 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 323, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0706e-15,'m^2/(molecule*s)'), n=2.52556, Ea=(96.8712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01371, dn = +|- 0.00175499, dEa = +|- 0.0110529 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01074198 1.43199749 12.24059538 +Cu 2.59205921 1.42621694 12.29916449 +Cu 5.13353112 1.44603828 12.21733328 +Cu 1.28360002 3.64373705 12.19242954 +Cu 3.84492149 3.66659285 12.18289749 +Cu 6.43139617 3.66530405 12.18263056 +Cu 2.58375189 5.91736233 12.21966503 +Cu 5.13974122 5.8922204 12.2292051 +Cu 7.6905658 5.91000642 12.23307843 +Cu -0.06716455 -0.04559485 14.41425504 +Cu 2.58639808 -0.07764271 14.50560137 +Cu 5.11588146 -0.0729288 14.30538125 +Cu 1.27666387 2.16454096 14.31786695 +Cu 3.85266877 2.16600867 14.53988865 +Cu 6.39714592 2.18479683 14.33931387 +Cu 2.51885216 4.39108895 14.24273045 +Cu 5.14026676 4.33798634 14.23682464 +Cu 7.70963414 4.37914438 14.29743187 +C 4.54969947 4.0684419 16.8695887 +C 5.05961223 3.0615403 15.94346803 +H 4.9204538 3.99705484 17.89759654 +H 3.46624922 4.22766099 16.84727443 +H 4.89106407 5.19003419 16.47146433 +H 5.92399205 2.54473028 16.39401757 +N 5.07101938 6.61230822 15.88508032 +C 5.06220957 7.37849378 17.14028169 +H 5.92584475 7.11685675 17.76474458 +H 5.09724177 8.46220436 16.97303073 +H 4.14965563 7.17045456 17.71625736 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 324, +label = "CC=[Pt] + OC[Pt] <=> OC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53381e-14,'m^2/(molecule*s)'), n=2.43488, Ea=(91.8408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01554, dn = +|- 0.00198648, dEa = +|- 0.0125108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01966286 1.46939913 12.34454897 +Cu 2.56128629 1.48383127 12.19379492 +Cu 5.15772735 1.49053148 12.19740647 +Cu 1.28218952 3.69983527 12.18892408 +Cu 3.87814936 3.72229914 12.19970212 +Cu 6.42700963 3.70499517 12.22283472 +Cu 2.59258019 5.94606837 12.20118835 +Cu 5.13613792 5.9267481 12.25466369 +Cu 7.71278196 5.93396214 12.19486596 +Cu 0.07677177 -0.02740382 14.57070705 +Cu 2.65540659 0.03925675 14.28065253 +Cu 5.21316775 0.03520344 14.28858338 +Cu 1.33640148 2.2550743 14.33106538 +Cu 3.8711697 2.24163733 14.24582803 +Cu 6.46888146 2.2762898 14.54993127 +Cu 2.59110752 4.46179235 14.24988304 +Cu 5.1944704 4.42268103 14.37870375 +Cu 7.79135479 4.49763627 14.27464846 +C 5.10819948 2.51642644 17.28785048 +C 5.87258637 3.31483338 16.23800802 +H 4.93644059 3.09417177 18.20577889 +H 4.1450754 2.14538464 16.92683048 +H 5.69885954 1.6367778 17.57104906 +H 6.73071841 3.81582324 16.7047618 +O 5.37198928 6.5855792 17.13598428 +C 4.54202901 5.75844487 16.3605159 +H 3.67573681 5.40900205 16.9439893 +H 5.14046227 4.6176409 16.24971613 +H 5.18014062 6.46477929 18.07994865 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 325, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12757e-13,'m^2/(molecule*s)'), n=1.48162, Ea=(195.462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06895, dn = +|- 0.00859019, dEa = +|- 0.0541008 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00879114 1.45410063 12.21856041 +Cu 2.56945151 1.43497031 12.20564384 +Cu 5.13915116 1.47013098 12.19268539 +Cu 1.27336177 3.697979 12.21691099 +Cu 3.86776766 3.69669371 12.21236786 +Cu 6.42920543 3.70116461 12.21541386 +Cu 2.58719798 5.92106951 12.21898208 +Cu 5.14539471 5.91620236 12.2634763 +Cu 7.70319049 5.91742607 12.2187917 +Cu -0.02144974 -0.05605784 14.3951543 +Cu 2.62823922 0.02796952 14.43887984 +Cu 5.18197353 -0.04166151 14.27831863 +Cu 1.31261813 2.17980615 14.28803133 +Cu 3.85999061 2.15836421 14.29022671 +Cu 6.43055682 2.15669773 14.28865211 +Cu 2.57344697 4.38492947 14.2948857 +Cu 5.0815575 4.31252233 14.36266068 +Cu 7.78225864 4.38155015 14.39354575 +O 6.62220464 6.95649749 17.41389401 +O 6.38488417 5.03035842 15.6108455 +O 4.58565853 6.77423341 16.50372143 +C 5.80887362 6.72872181 16.37171097 +H 7.54251107 6.81116879 17.14034455 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 326, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.64347e-09,'m^2/(molecule*s)'), n=0.521238, Ea=(117.782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02566, dn = +|- 0.00326468, dEa = +|- 0.0205609 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03750516 1.50928227 12.2274835 +Cu 2.56555467 1.48611087 12.27647038 +Cu 5.11386364 1.50219559 12.21598336 +Cu 1.24811485 3.72532278 12.22337973 +Cu 3.83051929 3.71361443 12.20270836 +Cu 6.40813655 3.72950993 12.24061075 +Cu 2.55673188 5.94796082 12.20236836 +Cu 5.13110077 5.94155063 12.21577849 +Cu 7.68509746 5.94448349 12.21983263 +Cu -0.04783029 0.05046577 14.30622122 +Cu 2.51415908 0.00159323 14.42923769 +Cu 5.11961064 0.04864788 14.29796855 +Cu 1.24044524 2.258813 14.32324243 +Cu 3.79483875 2.25538138 14.41727804 +Cu 6.39103661 2.25317096 14.38671494 +Cu 2.50059942 4.49766189 14.30095036 +Cu 4.9930186 4.512476 14.30729121 +Cu 7.74160579 4.5052374 14.41413665 +C 3.73725264 2.13139557 17.82085646 +C 4.4953277 2.60124027 16.82118442 +C 5.27557945 3.05631433 15.88401599 +H 4.1922385 1.77496858 18.74029188 +H 2.66463526 2.30489209 17.82049999 +H 6.03507677 4.18013895 16.09574336 +O 7.05666031 5.86261579 17.1784019 +C 6.80603591 5.41924239 15.96119817 +H 7.22516321 6.84775413 17.2505757 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 327, +label = "CC(C)[Pt] + O=[Pt] <=> CC(C)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32829e-07,'m^2/(molecule*s)'), n=-1.09035, Ea=(94.2027,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04889, dn = +|- 0.00614915, dEa = +|- 0.0387272 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01208213 1.47570459 12.22972075 +Cu 2.56900691 1.47136357 12.1871793 +Cu 5.15029284 1.47608469 12.23111251 +Cu 1.29123997 3.70647423 12.22341685 +Cu 3.84692888 3.70643914 12.2232055 +Cu 6.42329643 3.67950706 12.20778695 +Cu 2.56903849 5.92312608 12.21182706 +Cu 5.13073312 5.92476133 12.20417018 +Cu 7.7157146 5.92496317 12.20415271 +Cu 0.06735964 -0.05453501 14.31029374 +Cu 2.56818336 -0.05586145 14.28147756 +Cu 5.06865784 -0.05412526 14.31089598 +Cu 1.31069386 2.18410561 14.2816317 +Cu 3.82316532 2.18577638 14.2821725 +Cu 6.42070291 2.24123254 14.62118182 +Cu 2.56717137 4.40019169 14.42501513 +Cu 5.15236075 4.38428827 14.29613521 +Cu 7.69203966 4.38430877 14.29644276 +C 7.67666148 2.33251371 17.4316046 +C 5.16949481 2.33356822 17.4333551 +C 6.42238556 2.02736293 16.65381984 +H 7.78465073 3.41062102 17.62208289 +H 8.58779653 1.99243212 16.93143924 +H 7.62798304 1.85211535 18.42072375 +H 5.22039948 1.85485167 18.42334544 +H 5.06208073 3.41192793 17.62229053 +H 4.25770065 1.99253732 16.93549575 +H 6.42233395 0.64921546 16.19716604 +O 6.42227054 -0.41346103 15.71959758 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 328, +label = "CCC[Pt] + O=[Pt] <=> CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.29766e-12,'m^2/(molecule*s)'), n=0.779912, Ea=(104.688,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02836, dn = +|- 0.00360318, dEa = +|- 0.0226927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0053998 1.45898201 12.26124996 +Cu 2.56800003 1.45458507 12.20355232 +Cu 5.15754728 1.48115667 12.2072959 +Cu 1.28333491 3.69503466 12.19973819 +Cu 3.8637754 3.70310231 12.20035697 +Cu 6.43037477 3.69849493 12.20466873 +Cu 2.5950198 5.93701403 12.22037737 +Cu 5.14265457 5.91076109 12.24179573 +Cu 7.70589096 5.92080305 12.22868615 +Cu -0.00632781 -0.05895145 14.44849771 +Cu 2.6500795 -0.00417977 14.36833211 +Cu 5.19193272 -0.02831528 14.28273624 +Cu 1.32665417 2.18966912 14.31550048 +Cu 3.86492934 2.16493283 14.26635369 +Cu 6.47527502 2.22939958 14.44746793 +Cu 2.57179154 4.38953146 14.28725393 +Cu 5.13696661 4.31963541 14.31736025 +Cu 7.75909371 4.39404624 14.3269982 +C 5.71391513 2.87002032 17.22846315 +C 6.71634685 1.85661804 17.80035211 +C 6.21398982 3.73990213 16.06706993 +H 4.78403606 2.35720585 16.95783071 +H 5.44176705 3.57071754 18.03404238 +H 6.92164209 1.04934035 17.09271658 +H 6.32883514 1.41023415 18.72050312 +H 7.67134742 2.33790256 18.03313749 +H 7.17841963 4.18816412 16.3849383 +H 5.57551867 5.00214636 16.04514516 +O 5.23665932 6.1767029 15.76013666 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 329, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.60515e-11,'m^2/(molecule*s)'), n=0.39072, Ea=(134.544,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02417, dn = +|- 0.00307701, dEa = +|- 0.0193789 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00317634 1.49890546 12.22693435 +Cu 2.57956756 1.48562501 12.20377815 +Cu 5.15953343 1.49721035 12.22497673 +Cu 1.28493791 3.72174617 12.18487894 +Cu 3.85772356 3.71692489 12.20653584 +Cu 6.43225568 3.69886155 12.23131534 +Cu 2.57084448 5.94561802 12.18504581 +Cu 5.1522102 5.93919707 12.19664463 +Cu 7.68473424 5.95714544 12.21187661 +Cu -0.02811518 -0.06135003 14.25986315 +Cu 2.5553225 0.0665521 14.65581563 +Cu 5.10739616 0.04199372 14.29225459 +Cu 1.35528035 2.36602848 14.26997769 +Cu 3.91777579 2.2694199 14.30487761 +Cu 6.4673784 2.24230879 14.75893357 +Cu 2.57475292 4.50464812 14.27196907 +Cu 5.1881964 4.43703227 14.30521992 +Cu 7.71209649 4.5356714 14.29161355 +C 5.89011863 0.99584577 17.68128185 +C 7.05811105 3.19150114 17.50951314 +C 6.75880685 1.99692235 16.95939684 +H 6.3535455 0.00321682 17.67121952 +H 4.91318109 0.88497024 17.19916624 +H 5.71965739 1.28492593 18.72561236 +H 6.64098568 3.51149142 18.46709824 +H 7.7519517 3.88840363 17.04585956 +N 1.0222766 0.9467154 15.47722406 +H 0.15159604 1.42265959 16.2611583 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 330, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.16531e-06,'m^2/(molecule*s)'), n=-0.405796, Ea=(89.3664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199855, dEa = +|- 0.0125868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01306265 1.49577073 12.21468459 +Cu 2.59629206 1.49902766 12.21014708 +Cu 5.13698297 1.47560162 12.3178292 +Cu 1.30273656 3.71325612 12.18129 +Cu 3.84602701 3.71116735 12.32005445 +Cu 6.39715207 3.6945122 12.17272558 +Cu 2.56827809 5.93329453 12.22752921 +Cu 5.14258652 5.91708989 12.21492633 +Cu 7.72106294 5.9473475 12.18164604 +Cu 0.04039787 0.02265161 14.29807723 +Cu 2.59428744 0.05285412 14.28420599 +Cu 5.14005807 -0.00701217 14.48168408 +Cu 1.34346861 2.22026536 14.28411569 +Cu 3.89003469 2.24039477 14.51552041 +Cu 6.48883342 2.19741787 14.3840981 +Cu 2.5696201 4.44834926 14.48474612 +Cu 5.14814995 4.51993307 14.38723292 +Cu 7.66421414 4.42448321 14.15212568 +C 4.39317732 2.51399915 16.64385208 +C 5.55483053 3.19817523 16.30625388 +C 6.6115495 3.81830251 15.92146869 +H 4.50059874 1.51112727 17.04926571 +H 3.57161417 3.09722555 17.05333302 +H 7.76596182 4.48335061 16.1380018 +N 8.88902497 5.1275619 15.58833284 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 331, +label = "CCC(=O)[Pt] + CC[Pt] <=> CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06223e-15,'m^2/(molecule*s)'), n=0.933072, Ea=(64.1727,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01011, dn = +|- 0.00129553, dEa = +|- 0.00815924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {12,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *2 C u0 p0 c0 {9,D} {10,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03096384 1.51024629 12.21290477 +Cu 2.55267966 1.49793808 12.18291725 +Cu 5.13265919 1.50197001 12.22269779 +Cu 1.24694464 3.73038417 12.20560017 +Cu 3.86367749 3.72995514 12.23305542 +Cu 6.38070467 3.71792125 12.26235743 +Cu 2.55623191 5.94364817 12.18740076 +Cu 5.12503988 5.92362203 12.23945673 +Cu 7.68883326 5.94642371 12.18807224 +Cu -0.04401368 0.02905917 14.26952974 +Cu 2.53348951 0.057721 14.28423651 +Cu 5.08945435 0.02137155 14.280652 +Cu 1.26394874 2.26772728 14.27356909 +Cu 3.80257375 2.25756551 14.27972315 +Cu 6.375292 2.2181698 14.38756397 +Cu 2.53951969 4.49207348 14.26196499 +Cu 5.13016002 4.58843941 14.97135643 +Cu 7.63776152 4.50598518 14.29925299 +O 6.62323309 2.79719661 16.47664185 +C 7.20707708 4.9915008 17.30298549 +C 7.31737121 4.57708514 18.77740406 +C 6.40862386 4.03884128 16.41104197 +H 6.81589898 6.00487878 17.19655018 +H 8.2169083 5.01020498 16.86967972 +H 7.689516 3.55535977 18.86959648 +H 8.01609554 5.24611609 19.28605133 +H 6.35572202 4.6431922 19.28946197 +C 3.88446293 5.74180533 17.58922467 +C 4.3157982 4.39115758 17.04451761 +H 3.32282293 5.60155182 18.52415478 +H 3.24110113 6.29098149 16.89816545 +H 4.72838573 6.39436262 17.82716958 +H 3.48846249 3.80854969 16.62936295 +H 4.75688953 3.76532249 17.8166883 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 332, +label = "CC(O)[Pt] + O=C=C=[Pt] <=> CC(O)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13024e-13,'m^2/(molecule*s)'), n=1.64224, Ea=(81.77,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01856, dn = +|- 0.00236969, dEa = +|- 0.0149243 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00751585 1.46979222 12.27730508 +Cu 2.57171633 1.45800297 12.20741062 +Cu 5.1577995 1.47018662 12.235334 +Cu 1.28827688 3.65496804 12.21392659 +Cu 3.85523495 3.69010418 12.20649904 +Cu 6.42861485 3.67375851 12.21454812 +Cu 2.58658518 5.92675592 12.22529464 +Cu 5.14097722 5.91734203 12.20505642 +Cu 7.70090639 5.92597724 12.20355173 +Cu 0.00508191 -0.10755331 14.36975098 +Cu 2.58158491 -0.06214904 14.35436678 +Cu 5.13839338 -0.06755998 14.29575233 +Cu 1.34727413 2.20163615 14.37053769 +Cu 3.87424269 2.17283674 14.30152226 +Cu 6.36430922 2.20671883 14.55246316 +Cu 2.57833343 4.39056503 14.30462809 +Cu 5.145225 4.38444122 14.29213743 +Cu 7.72900393 4.40756862 14.26370376 +O 6.69183367 3.31703283 17.36395869 +C 5.65190483 1.25501562 17.5460667 +C 6.48527612 2.16839391 16.69548752 +H 4.62392374 1.62767331 17.60175337 +H 6.04168193 1.22743059 18.57062277 +H 5.62783179 0.24582976 17.13289443 +H 7.69260579 1.50904194 16.24983907 +H 7.22833426 3.92907151 16.82206823 +O 2.3077779 0.01201374 17.86497948 +C 1.73077888 0.3886135 16.90310712 +C 1.04401138 0.83132771 15.86842916 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 333, +label = "CC[Pt] + C=C(O)[Pt] <=> C=C(O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36893e-08,'m^2/(molecule*s)'), n=-1.90336, Ea=(86.2691,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03092, dn = +|- 0.00392376, dEa = +|- 0.0247117 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {14,S} +10 *2 C u0 p0 c0 {9,S} {11,D} {15,S} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {9,S} +15 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01104627 1.47922122 12.17409191 +Cu 2.5633393 1.44792919 12.21723104 +Cu 5.11397007 1.46464405 12.1835088 +Cu 1.2463273 3.7281039 12.21214588 +Cu 3.8273178 3.70231498 12.15470778 +Cu 6.42647416 3.71707899 12.21446483 +Cu 2.55480277 5.92959019 12.18520201 +Cu 5.13820121 5.93648717 12.20456016 +Cu 7.66693558 5.91210093 12.28284278 +Cu -0.05223201 -0.00159276 14.25711566 +Cu 2.51020178 -0.01493234 14.48529766 +Cu 5.11842379 -0.01222338 14.27581758 +Cu 1.22564914 2.22575355 14.23425324 +Cu 3.80000768 2.22959921 14.265939 +Cu 6.3690646 2.21516089 14.22597356 +Cu 2.52524949 4.4379733 14.27152523 +Cu 5.05940498 4.40707039 14.20176873 +Cu 7.64658609 4.42778752 14.87740981 +C 6.37280489 3.17744693 17.70590244 +C 7.63695 3.54077508 16.97219114 +H 5.54460333 2.9941492 17.02321053 +H 6.07313941 3.95013034 18.40547381 +H 6.54668225 2.25022878 18.26035554 +H 8.03710922 2.70666674 16.40993003 +H 8.41921751 3.99314915 17.56388964 +O 8.43062318 6.3547362 16.88193652 +C 6.05869594 6.21163421 16.71609982 +C 7.31176341 5.74575174 16.3249486 +H 5.17245458 5.61272416 16.62521866 +H 5.96780336 7.10742436 17.32291383 +H 8.15459861 6.94295862 17.60663822 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 334, +label = "CC(O)[Pt] + N[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000701737,'m^2/(molecule*s)'), n=-1.35698, Ea=(288.011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07373, dn = +|- 0.00916583, dEa = +|- 0.0577262 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00813418 1.4764503 12.29798108 +Cu 2.58313237 1.47286321 12.18851337 +Cu 5.16957115 1.48729419 12.24236518 +Cu 1.29318641 3.70299313 12.19550365 +Cu 3.86542878 3.69697705 12.20821657 +Cu 6.43804782 3.68626254 12.22134273 +Cu 2.60170445 5.9364029 12.23535303 +Cu 5.14208376 5.93333885 12.22189936 +Cu 7.72177914 5.92346407 12.18599262 +Cu 0.06325888 -0.05740377 14.41288718 +Cu 2.64201282 -0.03572804 14.28368365 +Cu 5.16901219 -0.06072273 14.28745383 +Cu 1.37033858 2.21025944 14.28002187 +Cu 3.89136467 2.1862765 14.31528961 +Cu 6.46289904 2.18202975 14.58811864 +Cu 2.61670506 4.40133089 14.32048781 +Cu 5.1883034 4.39983182 14.29572981 +Cu 7.76781429 4.41750789 14.30229408 +O 8.01424479 1.41751549 17.13679468 +C 5.47421728 1.51339883 17.4916429 +C 6.47949015 2.1934317 16.59583249 +H 4.55194865 2.10125853 17.41399611 +H 5.76994964 1.49672052 18.54772832 +H 5.2127274 0.50483233 17.15904338 +H 6.78047566 3.15236281 17.03305529 +H 8.62303156 1.85433109 16.46058503 +N 0.31088325 -0.01573333 16.60323602 +H -0.3895952 -0.46027404 17.20291299 +H 1.22715675 -0.3613716 16.90726355 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 335, +label = "[Pt]CCC=[Pt] + COCO[Pt] <=> [Pt]CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.11742e-19,'m^2/(molecule*s)'), n=2.50688, Ea=(85.7041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01359, dn = +|- 0.00173881, dEa = +|- 0.010951 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *3 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *4 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {14,T} + +53 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03452017 1.49074933 12.20721077 +Cu 2.55018767 1.47899268 12.1888049 +Cu 5.13231503 1.48140257 12.198673 +Cu 1.27168267 3.71624269 12.23170415 +Cu 3.83697489 3.71780601 12.24573465 +Cu 6.40074229 3.71368803 12.1943294 +Cu 2.5584446 5.92829476 12.23408193 +Cu 5.0972576 5.92716175 12.26512298 +Cu 7.69956828 5.93249927 12.22714819 +Cu -0.02866095 0.05093477 14.41472479 +Cu 2.50784386 -0.01668587 14.32819022 +Cu 5.04982014 0.02559973 14.37133842 +Cu 1.24214431 2.18869959 14.29011247 +Cu 3.77083922 2.17490706 14.28190594 +Cu 6.36211244 2.27439036 14.34636021 +Cu 2.50709991 4.3794279 14.38387816 +Cu 5.10673506 4.41410211 14.39777815 +Cu 7.64455237 4.45059303 14.30618727 +C 6.20814471 1.80704133 16.79693718 +C 6.07135315 3.2720277 16.27533769 +C 6.33003166 0.73835593 15.72301355 +H 7.09233515 1.74660782 17.45095886 +H 5.33746579 1.56215487 17.42653293 +H 5.13147662 3.72248203 16.60765946 +H 6.88415607 3.90048417 16.6400556 +H 6.38170171 -0.58540903 16.26058 +O 8.78940756 4.76329503 18.15450224 +O 10.26234571 4.89156423 16.39834472 +C 10.03552307 4.29193781 17.62765739 +C 8.5788242 4.32009435 19.4948318 +H 9.99975324 3.19568327 17.49830658 +H 10.83872883 4.54662036 18.34310777 +H 9.39587191 4.64166581 20.1545264 +H 8.49426022 3.22559441 19.54883778 +H 7.64574041 4.76832793 19.83263552 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 336, +label = "CC(O)[Pt] + ON=[Pt] <=> CC(O)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28941e-06,'m^2/(molecule*s)'), n=0.142162, Ea=(112.564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.027, dn = +|- 0.00343203, dEa = +|- 0.0216149 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01331417 1.46025728 12.27711934 +Cu 2.57066884 1.46415539 12.19939275 +Cu 5.1547683 1.47301011 12.22499753 +Cu 1.28708307 3.68804016 12.20023738 +Cu 3.85710347 3.6977555 12.20852959 +Cu 6.42371544 3.67161231 12.21721665 +Cu 2.59004891 5.93014866 12.2338629 +Cu 5.1336656 5.92160049 12.22926423 +Cu 7.71050958 5.90895536 12.19420005 +Cu 0.0607623 -0.04315016 14.43452347 +Cu 2.62394623 -0.05100751 14.29327157 +Cu 5.14628135 -0.06153709 14.28386184 +Cu 1.32957911 2.19654541 14.30050111 +Cu 3.85560335 2.16672382 14.29910081 +Cu 6.38391661 2.2076759 14.55599357 +Cu 2.58121974 4.39241746 14.32768208 +Cu 5.15091855 4.39123379 14.30262673 +Cu 7.73352903 4.39654511 14.28301183 +O 7.14301725 3.15624881 17.32835042 +C 5.08253631 2.04365347 17.48851852 +C 6.35900442 2.20124702 16.7038329 +H 4.49208257 1.20638425 17.1145772 +H 4.47545639 2.95235244 17.42568978 +H 5.31425593 1.87247227 18.54812398 +H 6.93588578 1.20340865 16.54365921 +H 7.98283364 3.25030575 16.8454991 +O 1.27660047 -0.07713683 17.02240359 +N 0.05036739 -0.15875473 16.35807282 +H 1.12807652 -0.48240766 17.89760991 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 337, +label = "C=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.42824e-13,'m^2/(molecule*s)'), n=0.666316, Ea=(131.05,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02221, dn = +|- 0.00283008, dEa = +|- 0.0178238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01474919 1.46164633 12.20927528 +Cu 2.57449232 1.45715459 12.2096793 +Cu 5.13859922 1.44588753 12.1802868 +Cu 1.2898535 3.68091071 12.25063605 +Cu 3.8680369 3.70242992 12.22574318 +Cu 6.42770227 3.69487892 12.18191546 +Cu 2.59355456 5.92344096 12.24170123 +Cu 5.14023545 5.89781465 12.27460283 +Cu 7.71128073 5.88897616 12.2199133 +Cu 0.03606312 -0.03011205 14.46860983 +Cu 2.63542338 -0.04220849 14.32724904 +Cu 5.16170221 -0.06845232 14.30376392 +Cu 1.40989381 2.17613948 14.41133256 +Cu 3.89613768 2.18258051 14.30821231 +Cu 6.38978358 2.14878749 14.21766572 +Cu 2.61964935 4.42377094 14.33814555 +Cu 5.15444823 4.41055762 14.51260947 +Cu 7.75620622 4.39805883 14.41281771 +C 6.79328889 2.87126052 16.80468594 +C 6.46244893 2.85229352 18.11450196 +C 6.47357979 3.53104858 15.6453376 +H 7.69244299 2.01505064 16.50204567 +H 5.77794916 3.58776012 18.52481705 +H 6.87348119 2.11470019 18.79416203 +O 1.49826933 0.38582461 17.0036836 +C 0.87796392 0.98413698 15.96153068 +H 1.86384661 1.05154587 17.61587679 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 338, +label = "CC(C)[Pt] + N[Pt] <=> CC(C)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.78797e-13,'m^2/(molecule*s)'), n=1.58337, Ea=(106.652,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01226, dn = +|- 0.00156956, dEa = +|- 0.00988505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00869158 1.45049566 12.22196656 +Cu 2.57410212 1.43126058 12.19444199 +Cu 5.16288961 1.42089735 12.28495009 +Cu 1.2817358 3.6724099 12.20147039 +Cu 3.86083488 3.65348628 12.1937333 +Cu 6.42529626 3.6435752 12.22249697 +Cu 2.56201155 5.90388266 12.2209769 +Cu 5.14264694 5.87674462 12.190568 +Cu 7.72332611 5.89585501 12.24010353 +Cu 0.02110651 -0.06121248 14.26742514 +Cu 2.54898421 -0.0615369 14.29407059 +Cu 5.13278456 -0.08638916 14.45392849 +Cu 1.29965716 2.16336903 14.28686888 +Cu 3.83198195 2.16912777 14.28628141 +Cu 6.46009279 2.24353686 14.65369093 +Cu 2.57936336 4.37396939 14.27821939 +Cu 5.13459642 4.3916512 14.29260961 +Cu 7.7087189 4.38166104 14.31207116 +C 7.75121177 2.39659985 17.44429258 +C 5.40186827 3.22266974 17.42005281 +C 6.43303965 2.37721542 16.69751694 +H 7.58780411 2.05174151 18.47848061 +H 8.16794697 3.41035825 17.52871888 +H 8.514676 1.7569574 16.9942975 +H 5.34107123 2.91079411 18.47494849 +H 5.67645605 4.28696048 17.43445675 +H 4.40158027 3.14517922 16.98513729 +H 5.89401394 1.10210877 16.5840151 +N 5.31167827 -0.04894775 16.48460318 +H 4.43035001 -0.07265862 17.00094751 +H 5.90654341 -0.77041858 16.8952923 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 339, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14588e-06,'m^2/(molecule*s)'), n=0.575132, Ea=(85.2205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02385, dn = +|- 0.00303683, dEa = +|- 0.0191259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01778677 1.50365854 12.22376067 +Cu 2.5893669 1.48552289 12.20414419 +Cu 5.17404017 1.50884871 12.21697874 +Cu 1.28676438 3.72623603 12.22753138 +Cu 3.90525235 3.73421478 12.22146009 +Cu 6.44398141 3.7128752 12.27722608 +Cu 2.590862 5.94390449 12.20141701 +Cu 5.16293284 5.94089498 12.21805352 +Cu 7.72158416 5.93822429 12.20896681 +Cu 0.05170168 0.03652327 14.30339489 +Cu 2.62883218 0.04099438 14.34497377 +Cu 5.19908623 0.03214556 14.28203983 +Cu 1.35382182 2.24942719 14.30257401 +Cu 3.89712062 2.25369689 14.28956554 +Cu 6.4878521 2.17910396 14.44198681 +Cu 2.62308941 4.4808766 14.29909424 +Cu 5.11481741 4.50554639 14.40868146 +Cu 7.82651421 4.51185486 14.39216707 +N 5.85853163 1.59533993 17.39301741 +C 6.72655134 2.27231346 16.60765578 +H 7.74620507 2.17644695 16.99024088 +H 6.4965943 3.4966672 16.27655287 +H 6.15652424 0.99295153 18.1475097 +H 4.88573493 1.52309784 17.12779881 +N 6.4752223 4.78765996 15.79385298 +H 6.45822326 5.46759951 16.55716528 +""", +metal = "Cu", +facet = "111", +) +entry( +index = 340, +label = "CC[Pt] + ON=[Pt] <=> CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.18331e-14,'m^2/(molecule*s)'), n=1.71324, Ea=(108.219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02236, dn = +|- 0.00284876, dEa = +|- 0.0179414 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *1 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04797884 1.50917079 12.22077878 +Cu 2.52597622 1.5067701 12.20471928 +Cu 5.12202751 1.50390942 12.2530031 +Cu 1.2326648 3.74184817 12.21051034 +Cu 3.82026093 3.73111066 12.20005081 +Cu 6.38045474 3.74577304 12.18588479 +Cu 2.52474799 5.96675945 12.23450538 +Cu 5.08431432 5.97882772 12.21528534 +Cu 7.68972612 5.96126846 12.26068429 +Cu -0.02439674 0.006973 14.37156799 +Cu 2.52183641 0.04710103 14.31164713 +Cu 5.0699358 0.03686408 14.45185957 +Cu 1.23754098 2.26865272 14.3029209 +Cu 3.78547 2.2658365 14.29965896 +Cu 6.37367696 2.39168252 14.31873764 +Cu 2.51000608 4.4501945 14.29284208 +Cu 5.06848134 4.51006933 14.26810872 +Cu 7.64766405 4.49978127 14.37908474 +C 6.31949499 3.48168144 17.29034016 +C 7.01133923 2.64737492 16.22281563 +H 5.27409852 3.69697402 17.06119512 +H 6.82815396 4.44122044 17.45180826 +H 6.35730973 2.95299716 18.25388535 +H 8.05995451 2.48949296 16.52403576 +H 6.62134972 1.31712483 16.26223104 +O 6.55370044 -0.88394086 16.97481649 +N 6.44521533 0.11654566 15.93567561 +H 5.67995127 -0.89079807 17.40220369 +""", +metal = "Cu", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..3826d2a812 --- /dev/null +++ b/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,1335 @@ +vacantX +1 X u0 p0 c0 + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +COCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +OO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +O=CO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..56560f197d --- /dev/null +++ b/input/kinetics/libraries/Incite_Ir111_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,5733 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ir111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ir111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ir111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc + +Unlike the other Incite isolated runs this run was not fully completed. As a result we may be missing some of the lowest energy +configurations for adsorbates and transition states that Pynta found which may affect the accuracy of these calculations.""" +entry( +index = 0, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.35861e-13,'m^2/(molecule*s)'), n=1.69054, Ea=(157.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02983, dn = +|- 0.00378762, dEa = +|- 0.0238543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00828396 1.58842236 12.44016392 +Ir 2.73848552 1.59162392 12.44068805 +Ir 5.48536247 1.58421921 12.43989965 +Ir 1.37251315 3.95639231 12.43551891 +Ir 4.14154188 3.98117332 12.47723481 +Ir 6.83409728 3.97938854 12.48230215 +Ir 2.73667319 6.32592254 12.43137825 +Ir 5.48530989 6.33406507 12.45282715 +Ir 8.23250792 6.32746233 12.43146802 +Ir -0.04067771 0.00446098 14.70693189 +Ir 2.76884494 0.00880378 14.71998402 +Ir 5.48328895 -0.01044173 14.64378064 +Ir 1.36959708 2.3901874 14.76101526 +Ir 4.14550707 2.36977504 14.64603112 +Ir 6.82500423 2.35426753 14.64834399 +Ir 2.70676758 4.75042849 14.64046317 +Ir 5.52105568 4.69342186 15.01151571 +Ir 8.25919673 4.7547215 14.64342057 +N 5.45344043 4.87402859 16.85322052 +C 6.16181923 4.15470346 17.89712522 +H 7.17877843 4.55011394 18.02209991 +H 5.62115779 4.26467039 18.84291585 +H 6.23927527 3.09553696 17.63601811 +O 1.23346304 0.90541819 18.4516151 +C 1.29279849 0.34871084 17.38324072 +C 1.35559262 0.75879726 15.99721148 +H 1.2639454 -0.92066431 17.29501115 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 1, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.22432e-11,'m^2/(molecule*s)'), n=0.85942, Ea=(205.185,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03274, dn = +|- 0.00415062, dEa = +|- 0.0261405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00768963 1.57225962 12.43938898 +Ir 2.73831286 1.56961844 12.42786078 +Ir 5.4943297 1.58934224 12.43699096 +Ir 1.36464255 3.96101448 12.43677288 +Ir 4.11317114 3.96222706 12.45071223 +Ir 6.85145029 3.96033718 12.49144737 +Ir 2.72437149 6.34409571 12.46331691 +Ir 5.49020548 6.30451288 12.47061679 +Ir 8.24731732 6.34070963 12.46811439 +Ir 0.03969026 -0.04583349 14.62851438 +Ir 2.7443609 -0.0123154 14.65254247 +Ir 5.47225252 0.11972245 14.81621135 +Ir 1.36976051 2.37408264 14.64420208 +Ir 3.99224707 2.37223984 14.60704528 +Ir 6.96490829 2.35079093 14.70074443 +Ir 2.71826607 4.76634095 14.64254766 +Ir 5.47862376 4.66507892 14.77135152 +Ir 8.26271457 4.78050956 14.65657476 +C 6.39325421 4.55533162 18.10976962 +C 5.9123251 4.60643406 19.5669979 +C 5.26605916 4.14522223 17.15083936 +H 6.7681529 5.53879631 17.81033808 +H 7.25277368 3.88364965 18.0289218 +H 5.08213972 5.30963448 19.67931844 +H 6.71542141 4.92374747 20.23710778 +H 5.56292653 3.62606017 19.90430524 +H 4.43644914 3.6151494 17.64439508 +H 4.73338757 5.05924313 16.826312 +N 6.0355826 1.60482588 16.34146991 +C 6.66883022 1.0204823 17.53517797 +H 5.89383329 0.56465634 18.16196726 +H 7.40101274 0.24844075 17.27567134 +H 7.17762902 1.79699188 18.11213506 +H 5.56171856 2.87956316 16.62661866 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 2, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24554e-08,'m^2/(molecule*s)'), n=0.976977, Ea=(113.243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00639, dn = +|- 0.000820381, dEa = +|- 0.00516674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00081979 1.566555 12.48349574 +Ir 2.75391253 1.59433959 12.46209507 +Ir 5.49997362 1.596633 12.46298553 +Ir 1.37076447 3.94986958 12.42368218 +Ir 4.12209779 3.96241876 12.43052794 +Ir 6.85696097 3.95241012 12.45713608 +Ir 2.76705319 6.35632422 12.45433058 +Ir 5.49208268 6.32049258 12.48593031 +Ir 8.23397591 6.34296281 12.44497049 +Ir -0.01371962 -0.00957216 14.80207279 +Ir 2.80368734 0.06467745 14.63811583 +Ir 5.47881139 -0.01290322 14.64764156 +Ir 1.3671396 2.37997252 14.64649168 +Ir 4.11515466 2.46244692 14.75227625 +Ir 6.86998089 2.37938853 14.7532855 +Ir 2.66974837 4.7555261 14.60276803 +Ir 5.49581387 4.77993264 14.80450746 +Ir 8.26050621 4.7753382 14.63915031 +C 3.94771009 3.34719419 17.71259559 +C 6.25987807 2.70152773 16.77701045 +C 5.00182335 3.50096762 16.60440683 +H 4.3489939 3.73175803 18.65885003 +H 3.73205795 2.28374033 17.84265715 +H 3.00764829 3.84950902 17.49281039 +H 6.05012575 1.74317056 17.25800952 +H 7.06849078 3.19608832 17.32218567 +O 6.41731821 5.60571566 17.5365545 +C 4.27472469 6.35960114 16.86065741 +C 5.35961415 5.35380873 16.72024269 +H 3.30219217 5.95755572 17.13177346 +H 4.56095602 7.17365641 17.52932431 +H 7.22737359 5.21748314 17.15158708 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 3, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01711e-08,'m^2/(molecule*s)'), n=0.971664, Ea=(108.874,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0067, dn = +|- 0.000860392, dEa = +|- 0.00541873 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.03747382 1.59572204 12.48542752 +Ir 2.74135126 1.56968805 12.42400414 +Ir 5.49038555 1.57701021 12.45054143 +Ir 1.35889806 3.96382546 12.45361118 +Ir 4.11642452 3.96568513 12.44864574 +Ir 6.86425484 3.96686967 12.44118317 +Ir 2.72712178 6.34113636 12.46232959 +Ir 5.49188 6.31177267 12.45659495 +Ir 8.24705139 6.32710173 12.47913222 +Ir 0.04945494 -0.0791434 14.63685985 +Ir 2.74107191 0.01132753 14.63437603 +Ir 5.49302606 0.01491881 14.80512648 +Ir 1.41759763 2.35161222 14.6377225 +Ir 4.0413845 2.36614145 14.60795941 +Ir 6.91095694 2.35004238 14.79867358 +Ir 2.74378562 4.75687221 14.65570215 +Ir 5.50977594 4.67059023 14.75016859 +Ir 8.2541547 4.74396401 14.74583064 +C 5.30151284 3.7912217 17.70192866 +C 7.61715185 4.43439635 16.76498724 +C 6.35787685 3.63159751 16.59635739 +H 5.69703015 3.40596176 18.64965953 +H 4.36124513 3.29149334 17.47760646 +H 5.08779285 4.85574814 17.82963028 +H 8.42735143 3.94499095 17.31245376 +H 7.40842628 5.39457072 17.24333147 +O 7.77068247 1.54304711 17.55901635 +C 5.64700379 0.77748498 16.8517409 +C 6.72749577 1.78935093 16.71949476 +H 5.93285553 -0.03221223 17.52608308 +H 4.66918815 1.17340119 17.11445699 +H 8.58213251 1.94703121 17.19982797 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 4, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.36985e-07,'m^2/(molecule*s)'), n=0.508857, Ea=(67.0255,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00763, dn = +|- 0.000979814, dEa = +|- 0.00617085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00432326 1.56864501 12.47202957 +Ir 2.73933087 1.58263627 12.44574861 +Ir 5.4893706 1.58459321 12.44601806 +Ir 1.36795614 3.95962081 12.43107563 +Ir 4.12306394 3.96836733 12.45242826 +Ir 6.83176443 3.97383175 12.47833185 +Ir 2.75928575 6.34001388 12.46520547 +Ir 5.47882556 6.33624247 12.46202087 +Ir 8.2266504 6.32970902 12.43519814 +Ir -0.02098581 -0.00631304 14.77941114 +Ir 2.76250978 0.00485469 14.63633069 +Ir 5.45929674 -0.00197769 14.64723174 +Ir 1.38159957 2.39143153 14.64856301 +Ir 4.10578309 2.35593836 14.64749104 +Ir 6.84820894 2.36330632 14.64364001 +Ir 2.71077531 4.72663895 14.63997852 +Ir 5.50409299 4.72515437 14.82785022 +Ir 8.25155066 4.74940723 14.6470606 +O 4.85959102 3.701797 17.54493791 +C 5.54629457 4.70708169 16.86436148 +H 6.50452088 4.93478018 17.34595719 +H 4.87389421 5.79863335 16.95765648 +H 5.40083041 3.37137364 18.27761588 +O 0.43064061 0.90248694 17.66490281 +N -0.00452916 -0.16982466 16.83504565 +H -0.90273651 -0.43078775 17.24851503 +H 1.09558038 1.3633452 17.11092904 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 5, +label = "[Pt]C=CC#[Pt] + O=CC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10924e-13,'m^2/(molecule*s)'), n=1.53456, Ea=(96.8517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01583, dn = +|- 0.00202367, dEa = +|- 0.012745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00417286 1.59368076 12.47000718 +Ir 2.75913161 1.60356717 12.45161763 +Ir 5.48784828 1.58930494 12.43990087 +Ir 1.37487174 3.96967529 12.44307357 +Ir 4.13374867 3.95195541 12.45537031 +Ir 6.85914821 3.96508384 12.45554186 +Ir 2.7506097 6.34037019 12.44843588 +Ir 5.49017828 6.34626761 12.4553576 +Ir 8.23249451 6.34261276 12.44274778 +Ir 0.03644936 0.03943204 14.82763416 +Ir 2.72696282 0.04685715 14.64922149 +Ir 5.51850852 -0.03432509 14.7686967 +Ir 1.43886174 2.3662888 14.65450045 +Ir 4.15955967 2.34954259 14.79252284 +Ir 6.90913201 2.46523202 14.71357188 +Ir 2.76902688 4.70580034 14.72998162 +Ir 5.48583394 4.8492297 14.63152604 +Ir 8.22426061 4.76545067 14.73304564 +C 6.53787014 1.89401172 16.80425438 +C 5.38574207 2.65482954 16.40198804 +C 6.8302347 0.59393204 16.2118479 +H 7.16295258 2.26788144 17.61420951 +H 5.21976468 3.55414566 16.99990331 +O 9.83884785 5.31047075 18.48115651 +C 10.0155217 5.69840886 17.36822076 +C 9.60404511 5.46690231 16.01775987 +H 10.86529239 6.7467939 17.13754927 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 6, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83967e-13,'m^2/(molecule*s)'), n=1.63686, Ea=(27.1211,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02137, dn = +|- 0.00272454, dEa = +|- 0.0171591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02607793 1.60592448 12.48496668 +Ir 2.75740705 1.59181656 12.47701002 +Ir 5.49248229 1.59328343 12.4582147 +Ir 1.3709866 3.95820328 12.44141129 +Ir 4.12433226 3.93941265 12.46910385 +Ir 6.85795997 3.94747281 12.45586121 +Ir 2.74877257 6.34241655 12.43169647 +Ir 5.48906029 6.34218618 12.43143486 +Ir 8.23240101 6.34245992 12.43693691 +Ir 0.0175636 -0.02423596 14.64068948 +Ir 2.7451144 -0.0200031 14.64481697 +Ir 5.49471259 -0.02481903 14.62715997 +Ir 1.38193442 2.39286942 14.64426685 +Ir 4.10427222 2.39384841 14.73932825 +Ir 6.90705084 2.35201825 14.88391683 +Ir 2.73954038 4.77160182 14.64168103 +Ir 5.4972074 4.79065213 14.64576533 +Ir 8.25180315 4.77316944 14.6420418 +O 7.29224602 3.57461853 17.5780348 +C 7.37167046 1.24536166 17.82632927 +C 6.93594131 2.39750183 16.94712651 +H 6.92719158 0.30660178 17.4985013 +H 7.07071226 1.44410183 18.86060188 +H 8.46218249 1.14331692 17.80945346 +H 5.66285311 2.34012392 16.8415113 +H 7.0487864 4.32531907 17.00031686 +O 4.30857332 2.21642889 16.81970935 +C 3.6447314 3.06802871 17.76134765 +H 4.00865626 2.80238966 18.75847727 +H 3.84195192 4.12810043 17.56446561 +H 2.5663134 2.89311351 17.70981082 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 7, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63886e-11,'m^2/(molecule*s)'), n=1.71768, Ea=(90.3015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02242, dn = +|- 0.00285648, dEa = +|- 0.01799 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00683151 1.57132483 12.4767642 +Ir 2.73516196 1.58369898 12.43966249 +Ir 5.48776714 1.58733294 12.4449466 +Ir 1.36644407 3.96121706 12.43509339 +Ir 4.12516522 3.97170633 12.46000043 +Ir 6.83022852 3.97222663 12.48053825 +Ir 2.75550086 6.34293831 12.46544541 +Ir 5.47271102 6.32803921 12.48355346 +Ir 8.2248313 6.33177325 12.43577343 +Ir -0.01281255 0.01032179 14.76093247 +Ir 2.77079007 0.01740191 14.63750445 +Ir 5.45883021 0.00385798 14.64723808 +Ir 1.38193379 2.39678594 14.64758146 +Ir 4.10304634 2.36096971 14.64766926 +Ir 6.84601797 2.37126587 14.65079237 +Ir 2.7103853 4.73057825 14.64286923 +Ir 5.49795291 4.75005245 14.83052251 +Ir 8.25365096 4.75725867 14.64862735 +C 5.50803883 4.7566686 16.85185415 +H 6.46099106 4.94341625 17.35413684 +H 4.91918243 3.99248674 17.36559504 +H 4.82837033 5.88148754 16.98903851 +N 0.01936302 -0.09754485 16.83212092 +H -0.89602884 -0.20849147 17.26506918 +H 0.51330536 0.6633472 17.29555509 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 8, +label = "O=C(O)O[Pt] + OC[Pt] <=> OC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.44394e-11,'m^2/(molecule*s)'), n=0.774957, Ea=(133.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04179, dn = +|- 0.00527507, dEa = +|- 0.0332223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01255127 1.58760068 12.46821337 +Ir 2.7699763 1.60616601 12.48649157 +Ir 5.47875638 1.58945961 12.45531987 +Ir 1.37269627 3.95904986 12.44121826 +Ir 4.11588981 3.94777988 12.45749501 +Ir 6.85338041 3.94546823 12.46741725 +Ir 2.74273906 6.34117855 12.43199859 +Ir 5.49058035 6.34153815 12.43468725 +Ir 8.22733635 6.33936658 12.43383933 +Ir -0.00393486 -0.02190717 14.64596674 +Ir 2.72318888 -0.03763222 14.64500035 +Ir 5.4844991 -0.03316312 14.62923653 +Ir 1.34255434 2.38422369 14.64084513 +Ir 4.07795989 2.34523113 14.8597195 +Ir 6.86621223 2.38442665 14.70800218 +Ir 2.7272732 4.77501826 14.64296645 +Ir 5.47366635 4.78316758 14.64499897 +Ir 8.23809679 4.76492256 14.64805249 +O 8.33846881 3.13709684 17.93461389 +O 6.5062379 2.3025697 16.96433062 +O 6.28844863 3.54765121 18.84182771 +C 6.97078692 3.03912634 17.97181136 +H 8.57215324 3.71641113 18.67759996 +O 3.44669135 1.24285966 17.53501451 +C 3.84780373 2.36639113 16.85055962 +H 3.54913326 3.28817123 17.35652518 +H 5.20166595 2.35931243 16.83915889 +H 2.89556809 1.48762666 18.29525113 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 9, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.09463e-11,'m^2/(molecule*s)'), n=1.81903, Ea=(112.699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0318, dn = +|- 0.00403364, dEa = +|- 0.0254038 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01465689 1.57535185 12.46845284 +Ir 2.74266936 1.58030381 12.44143108 +Ir 5.50511038 1.58168891 12.47084829 +Ir 1.36410165 3.95287611 12.44420027 +Ir 4.13008246 3.9647788 12.45409383 +Ir 6.84363436 3.97099032 12.43183738 +Ir 2.74354372 6.34002938 12.42784728 +Ir 5.47457827 6.34426889 12.47281515 +Ir 8.23630626 6.33881633 12.47326919 +Ir -0.01880709 -0.05030378 14.71112751 +Ir 2.73522536 -0.00687769 14.64725018 +Ir 5.48654371 -0.04449434 14.74226194 +Ir 1.37792566 2.36516731 14.65668696 +Ir 4.05353825 2.33732524 14.63278273 +Ir 6.86585972 2.42954796 14.85736167 +Ir 2.73864549 4.69680439 14.64047696 +Ir 5.50403158 4.72368038 14.7538662 +Ir 8.26814084 4.74447354 14.63131561 +C 6.10094999 3.63613605 16.40770206 +H 6.85628792 4.10888052 17.03815524 +H 5.31615548 3.19023061 17.02180915 +H 6.92822783 1.43246993 16.21285387 +O 6.85254205 -0.05785858 16.29416103 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 10, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.55408e-12,'m^2/(molecule*s)'), n=0.621597, Ea=(73.92,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01705, dn = +|- 0.00217756, dEa = +|- 0.0137142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0001523 1.58781426 12.43435925 +Ir 2.74177816 1.59104984 12.43808847 +Ir 5.4909522 1.5932326 12.43367567 +Ir 1.38329728 3.97421574 12.47509939 +Ir 4.11593618 3.97695787 12.47921337 +Ir 6.83612895 3.97730419 12.47479296 +Ir 2.74753638 6.32122319 12.46490893 +Ir 5.48411662 6.32277299 12.45639153 +Ir 8.23245519 6.33637287 12.44161487 +Ir 0.00476 0.03562059 14.64112768 +Ir 2.75466834 0.01362982 14.64085519 +Ir 5.47407584 0.02067 14.64733591 +Ir 1.36040648 2.35760013 14.6391495 +Ir 4.11866384 2.34608359 14.63329476 +Ir 6.8676478 2.35633911 14.64624406 +Ir 2.73072251 4.74875213 14.79167308 +Ir 5.51084327 4.75654093 14.85171728 +Ir 8.2333387 4.77169289 14.64087196 +C 6.11799124 5.68673001 17.81050836 +C 5.87388649 5.36706324 19.29430623 +C 5.51595237 4.64683688 16.88154591 +H 5.72960367 6.68270529 17.56984142 +H 7.20176696 5.74070901 17.62946957 +H 4.80574452 5.343552 19.52793829 +H 6.33773106 6.12009826 19.93571845 +H 6.29414407 4.39259577 19.55920037 +H 5.70751749 3.6302336 17.25074545 +H 4.22540762 4.73663731 16.96310998 +N 2.85810773 4.84424852 16.85934805 +C 2.19176463 3.90668452 17.77788477 +H 2.48222874 4.13143558 18.80954005 +H 1.10352651 3.98328969 17.68956563 +H 2.484902 2.88500242 17.53419541 +H 2.6850776 5.80294908 17.16114718 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 11, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.53321e-07,'m^2/(molecule*s)'), n=0.582301, Ea=(51.3384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01341, dn = +|- 0.00171607, dEa = +|- 0.0108077 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0207508 1.59906366 12.47452881 +Ir 2.75691494 1.59295633 12.47869397 +Ir 5.48526321 1.59462939 12.46608082 +Ir 1.36988296 3.95658213 12.44119591 +Ir 4.12299139 3.93767052 12.46686854 +Ir 6.85528526 3.94352072 12.45930195 +Ir 2.74673035 6.34189706 12.43243006 +Ir 5.48674076 6.33784681 12.43654049 +Ir 8.22952255 6.34077732 12.43977497 +Ir 0.01038454 -0.01859208 14.63893125 +Ir 2.7403697 -0.02375428 14.64739443 +Ir 5.49204302 -0.02322487 14.63082214 +Ir 1.36667467 2.39295487 14.64225332 +Ir 4.09985799 2.38218078 14.79870866 +Ir 6.89768296 2.36163152 14.86726393 +Ir 2.73525686 4.76995061 14.63789818 +Ir 5.4906754 4.78589238 14.64915924 +Ir 8.24715607 4.76837613 14.64478264 +O 7.32218939 3.56248609 17.58882797 +C 7.3913803 1.22827358 17.80916804 +C 6.8954168 2.38972832 16.97089366 +H 6.99390887 0.28149794 17.44364514 +H 7.08011752 1.37034067 18.85079588 +H 8.48455282 1.17787004 17.78937205 +H 5.67107655 2.35586521 16.95627741 +H 7.05301842 4.31704799 17.03108678 +N 4.18157902 2.25277092 16.8367856 +C 3.53349473 3.17981179 17.77235458 +H 3.85489561 4.20058794 17.56272187 +H 2.44201396 3.13948824 17.6792179 +H 3.80984484 2.91636835 18.79868012 +H 4.02326221 1.29060375 17.13299755 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 12, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.1927e-11,'m^2/(molecule*s)'), n=1.74386, Ea=(140.38,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01578, dn = +|- 0.00201688, dEa = +|- 0.0127022 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01131816 1.57931948 12.47110561 +Ir 2.74447643 1.58525239 12.43730799 +Ir 5.50014754 1.57955641 12.47109305 +Ir 1.36753147 3.96007798 12.4387133 +Ir 4.12086862 3.95988954 12.43893861 +Ir 6.86065518 3.96155064 12.45482733 +Ir 2.74413463 6.34389297 12.43779104 +Ir 5.48283061 6.34590839 12.45964073 +Ir 8.23910363 6.34626625 12.45954545 +Ir 0.00056571 -0.02208776 14.7503474 +Ir 2.74492042 0.00943804 14.64940832 +Ir 5.48826077 -0.02083804 14.75195658 +Ir 1.38558391 2.37695574 14.64992233 +Ir 4.1038791 2.37666563 14.65081427 +Ir 6.86207475 2.46525963 14.7285443 +Ir 2.74421252 4.68890367 14.62988398 +Ir 5.47588949 4.76727936 14.63514919 +Ir 8.24565207 4.76793969 14.63508358 +C 6.88299574 2.50749272 17.23041364 +H 7.80957276 2.33846048 17.78445951 +H 5.99423057 2.30812099 17.83537335 +H 6.85297147 3.56480752 16.96765726 +N 6.86175794 -0.00045411 16.27964459 +H 6.86057224 -0.79831991 16.92213473 +H 6.86691943 1.3275961 16.65645659 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 13, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18895e-13,'m^2/(molecule*s)'), n=1.62182, Ea=(79.7737,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02196, dn = +|- 0.00279811, dEa = +|- 0.0176224 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00282148 1.58080857 12.44103528 +Ir 2.74205459 1.58673914 12.42523918 +Ir 5.4813929 1.58129586 12.44727349 +Ir 1.37463018 3.96644886 12.43958011 +Ir 4.13169197 3.98110824 12.47120458 +Ir 6.84928197 3.96861485 12.45161374 +Ir 2.74236127 6.33921565 12.42522051 +Ir 5.47889034 6.31641617 12.47311188 +Ir 8.23278361 6.34680097 12.44788426 +Ir 0.01691612 0.04332713 14.72261896 +Ir 2.74214833 0.03060594 14.64310936 +Ir 5.43982091 0.02768212 14.79914219 +Ir 1.37456492 2.3764692 14.64175363 +Ir 4.09266586 2.36534068 14.64314759 +Ir 6.87144083 2.38780509 14.62821855 +Ir 2.71969685 4.71432256 14.71984193 +Ir 5.5424515 4.72592774 14.94148115 +Ir 8.23102474 4.73803052 14.6269821 +O 4.72844735 5.21142028 17.62595723 +N 5.56215727 4.72583255 16.81567334 +H 3.84038641 5.72090483 17.0474265 +O 9.58651309 7.05337514 17.86246475 +C 10.03016645 6.83911575 16.77891826 +C 11.1663392 6.22218637 16.09320847 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 14, +label = "COCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20877e-11,'m^2/(molecule*s)'), n=0.641829, Ea=(68.7686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01468, dn = +|- 0.00187697, dEa = +|- 0.0118211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {12,S} {18,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {19,S} +13 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +53 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0019792 1.53862432 12.47512217 +Ir 2.73868959 1.5793158 12.43935337 +Ir 5.49164871 1.58278112 12.44580939 +Ir 1.36864995 3.96492792 12.41686846 +Ir 4.12392512 3.96888994 12.45142225 +Ir 6.85568548 3.96386677 12.47378899 +Ir 2.75595939 6.33981592 12.44765402 +Ir 5.48191155 6.32868103 12.46262364 +Ir 8.22015653 6.34982807 12.47854047 +Ir 0.05509694 0.05575916 14.87591604 +Ir 2.7884559 0.00122205 14.66757405 +Ir 5.51705165 0.00098566 14.65359852 +Ir 1.38899207 2.4403705 14.6259151 +Ir 4.11271204 2.35771796 14.63759942 +Ir 6.86498438 2.36247876 14.64528246 +Ir 2.72514423 4.7557877 14.63335872 +Ir 5.49028726 4.68353873 14.69959696 +Ir 8.26408586 4.75404361 14.64737704 +O 5.43656035 4.11995121 19.02230947 +O 5.11858219 4.69120498 16.84736144 +C 6.09476414 4.28069757 17.77779961 +C 6.34415759 3.75474243 20.06613824 +H 6.50777454 3.32674717 17.42141879 +H 6.9031304 5.02516543 17.86062509 +H 7.11700552 4.52028888 20.21100142 +H 6.83086019 2.79482362 19.8548991 +H 5.7526064 3.66171104 20.97440053 +O 2.09123743 0.24473772 16.93259156 +C -0.0607227 0.76587539 17.93744137 +C 0.6431212 0.09680837 16.79029725 +H -1.13938223 0.63610818 17.8495167 +H 0.16186755 1.84151305 17.95559546 +H 0.27130799 0.33314694 18.88923821 +H 0.66886073 -1.28390627 16.91978517 +H 2.31751333 1.1533656 17.21501549 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 15, +label = "C=CC#[Pt] + C[Pt] <=> C=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0789e-10,'m^2/(molecule*s)'), n=1.577, Ea=(199.799,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01482, dn = +|- 0.00189593, dEa = +|- 0.0119405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00220022 1.57299872 12.4552842 +Ir 2.73808027 1.58787138 12.43947016 +Ir 5.49185899 1.58791252 12.44408239 +Ir 1.37279028 3.96016764 12.44222043 +Ir 4.14815139 3.98498022 12.47245304 +Ir 6.84445053 3.96666374 12.46678153 +Ir 2.76673863 6.34487119 12.46413184 +Ir 5.4849619 6.33529149 12.45191327 +Ir 8.23136772 6.3334754 12.44263654 +Ir -0.00836724 -0.00671432 14.84897959 +Ir 2.76135515 0.01504543 14.63736286 +Ir 5.46674592 -0.00367707 14.64986007 +Ir 1.37101238 2.3796221 14.6440349 +Ir 4.10258609 2.34145289 14.6457133 +Ir 6.85317595 2.35239644 14.6439136 +Ir 2.69057222 4.73368385 14.64336712 +Ir 5.46901283 4.73504473 14.93310901 +Ir 8.24342942 4.74804769 14.64936216 +C 5.65218218 4.05844578 17.95331311 +C 5.38689002 4.48383651 19.20796578 +C 5.37412628 4.80149136 16.76783247 +H 6.11110551 3.08383488 17.79241424 +H 4.9308029 5.44803509 19.39612617 +H 5.62157559 3.86960224 20.06705498 +C 12.36813689 7.08878078 16.84891893 +H 13.03898826 7.76387297 17.38687952 +H 11.44326255 6.87371812 17.39065494 +H 13.02659154 5.92170495 17.07625919 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 16, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24957e-07,'m^2/(molecule*s)'), n=0.109193, Ea=(171.698,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01675, dn = +|- 0.00213984, dEa = +|- 0.0134767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00220383 1.58917071 12.45503264 +Ir 2.74920759 1.57675684 12.43391952 +Ir 5.52689963 1.61054521 12.50087904 +Ir 1.36784506 3.96125126 12.43037236 +Ir 4.11859231 3.96024987 12.43771736 +Ir 6.85740247 3.94631198 12.45213599 +Ir 2.75043457 6.34898618 12.45999565 +Ir 5.46768503 6.3389403 12.47814249 +Ir 8.22769961 6.34064548 12.42237215 +Ir 0.03010502 -0.01705045 14.70410156 +Ir 2.74245218 -0.01342351 14.64542646 +Ir 5.41897124 -0.05328979 14.62384109 +Ir 1.40078195 2.38994916 14.62439809 +Ir 4.07487859 2.38949922 14.65578579 +Ir 6.82047743 2.32216234 15.01779641 +Ir 2.72838184 4.72828805 14.65000488 +Ir 5.47080795 4.73270918 14.64547324 +Ir 8.23613971 4.7530105 14.62342977 +C 7.4538904 2.93333196 17.31586819 +H 8.50848303 3.11924765 17.15066239 +H 7.31304261 2.48126228 18.29715939 +H 6.83906519 3.82680708 17.25693268 +O 5.78087698 0.88985513 17.47060754 +O 7.83453772 0.33732973 16.82410411 +C 6.88972905 1.19926782 16.71715202 +H 5.06843008 1.51605137 17.2507489 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 17, +label = "C=C(C)[Pt] + O=C=[Pt] <=> C=C=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.87139e-10,'m^2/(molecule*s)'), n=0.600285, Ea=(360.922,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1082, dn = +|- 0.0132368, dEa = +|- 0.0833653 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *1 C u0 p0 c0 {10,D} {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00126336 1.57609985 12.45839584 +Ir 2.742797 1.58341861 12.44208704 +Ir 5.49658203 1.58685205 12.44166119 +Ir 1.37505661 3.95989256 12.44032816 +Ir 4.14012867 3.9736849 12.45361898 +Ir 6.85213368 3.96398783 12.4617391 +Ir 2.76668519 6.34428618 12.45154402 +Ir 5.48478269 6.3283074 12.46942996 +Ir 8.23267533 6.33500126 12.44156468 +Ir -0.00128153 0.01258412 14.84478466 +Ir 2.7844364 0.0196498 14.63988244 +Ir 5.4800875 0.0007225 14.64365347 +Ir 1.38248393 2.3912205 14.64185412 +Ir 4.11926094 2.36745208 14.64351542 +Ir 6.86033378 2.37460427 14.64264272 +Ir 2.72495796 4.73856639 14.62597217 +Ir 5.47960113 4.74770612 14.89101074 +Ir 8.25516351 4.75618928 14.64211199 +C 3.70486518 5.50773137 17.75000482 +C 6.30434664 4.5918766 17.89218316 +C 5.59023234 4.84937009 16.80282103 +H 3.58533002 4.43950377 17.56561873 +H 2.73694226 5.9659414 17.53251196 +H 4.03259121 5.72628838 18.76079204 +H 5.97850337 4.78253544 18.9056743 +H 7.28772419 4.14593826 17.76301136 +O 0.54502962 0.79861187 17.66305239 +C 0.2334614 0.04785577 16.80606452 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 18, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64092e-16,'m^2/(molecule*s)'), n=2.36216, Ea=(97.6483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01865, dn = +|- 0.00238057, dEa = +|- 0.0149927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00116522 1.58967881 12.44420092 +Ir 2.75754735 1.60411091 12.45885545 +Ir 5.47516562 1.59325594 12.46102648 +Ir 1.39657118 3.97503332 12.45966118 +Ir 4.10759659 3.96301677 12.46505648 +Ir 6.85613614 3.96049924 12.44235016 +Ir 2.73974414 6.33081357 12.45767054 +Ir 5.48376551 6.34262836 12.44075574 +Ir 8.23839676 6.34591514 12.4425347 +Ir 0.00826185 0.01457293 14.64127759 +Ir 2.73830915 -0.00736901 14.63915981 +Ir 5.47655991 0.01260162 14.64346334 +Ir 1.34675488 2.36953494 14.64062748 +Ir 4.10543374 2.35836796 14.85391447 +Ir 6.8669748 2.38091659 14.64161062 +Ir 2.73693174 4.76227806 14.87015726 +Ir 5.50705796 4.77244423 14.64122205 +Ir 8.20954183 4.75492329 14.64227973 +O 5.39174905 2.57686762 17.57800453 +C 3.33949507 1.44408001 17.80338359 +C 4.13038328 2.4535425 16.99097052 +H 2.28751654 1.4503037 17.5167664 +H 3.73674815 0.43677115 17.65501682 +H 3.42391638 1.69284565 18.86661053 +H 5.92854394 3.18683977 17.0395338 +C 2.73738339 4.81764754 16.8030128 +H 3.45121049 5.42068138 17.36843247 +H 1.87484711 4.48948137 17.38667717 +H 3.57375038 3.47892836 17.0902364 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 19, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.96377e-07,'m^2/(molecule*s)'), n=0.20777, Ea=(62.6834,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02664, dn = +|- 0.00338707, dEa = +|- 0.0213317 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00612581 1.58020875 12.44560368 +Ir 2.74429046 1.59227864 12.47250479 +Ir 5.48346919 1.5853277 12.45172327 +Ir 1.37072152 3.95302314 12.45180421 +Ir 4.12716657 3.94773337 12.45919834 +Ir 6.85705075 3.96466639 12.43333859 +Ir 2.74703737 6.33606541 12.44399421 +Ir 5.50227799 6.34023246 12.43780499 +Ir 8.22822141 6.31758417 12.46257225 +Ir 0.03361417 -0.049788 14.64260187 +Ir 2.74768212 0.01294513 14.65261035 +Ir 5.45884234 -0.03404476 14.6523936 +Ir 1.39226813 2.35231904 14.72070445 +Ir 4.16424832 2.3966564 14.80917891 +Ir 6.89467908 2.23205426 14.67344419 +Ir 2.7267368 4.77492679 14.64260212 +Ir 5.40826191 4.77628612 14.74293711 +Ir 8.25009528 4.78179519 14.77519329 +C 6.55760054 2.92957223 16.72820842 +C 5.25155476 3.5274485 16.37377013 +C 7.70401192 3.48950429 16.06805379 +H 6.66134941 2.23812095 17.56154392 +H 4.54126606 3.71192592 17.18147121 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 20, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.37855e-13,'m^2/(molecule*s)'), n=0.911663, Ea=(132.678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00952, dn = +|- 0.00122106, dEa = +|- 0.00769022 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01803663 1.59763949 12.45194453 +Ir 2.73892186 1.55877627 12.48156371 +Ir 5.48621481 1.58427339 12.45001618 +Ir 1.37199994 3.95483163 12.43429416 +Ir 4.13349672 3.97410737 12.47683779 +Ir 6.85878292 3.97067544 12.4455158 +Ir 2.73177557 6.33566151 12.42975764 +Ir 5.4798265 6.3241539 12.45529741 +Ir 8.20652598 6.33382228 12.47412218 +Ir -0.06940155 0.03684878 14.62003707 +Ir 2.73570267 0.00402594 14.71874806 +Ir 5.49237661 0.00528937 14.64956153 +Ir 1.3688601 2.35533948 14.63041405 +Ir 4.08273365 2.35837583 14.64650803 +Ir 6.84059136 2.43637676 14.72655108 +Ir 2.73461657 4.77143342 14.63835368 +Ir 5.44980121 4.72517187 14.90207787 +Ir 8.31521127 4.73552945 14.69361427 +C 5.97606667 2.97733596 17.6975904 +C 7.95732988 4.34306385 16.74150887 +C 6.53125345 3.9195637 16.62970572 +H 6.58413436 2.07002399 17.73863829 +H 4.94604293 2.67608845 17.50928744 +H 6.0342618 3.45210663 18.68413378 +H 8.58696721 3.54930396 17.14750993 +H 8.1268865 5.27495474 17.28609731 +O 6.39839876 6.63172722 16.76347372 +C 4.57929659 5.57983261 17.84425788 +C 5.63205484 5.57918378 16.7563398 +H 3.91933042 4.71853501 17.79208333 +H 5.05909149 5.62509025 18.82717754 +H 3.98388264 6.48896116 17.7209246 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 21, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.59416e-12,'m^2/(molecule*s)'), n=1.12789, Ea=(111.092,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01317, dn = +|- 0.00168575, dEa = +|- 0.0106168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00510214 1.56945554 12.47694965 +Ir 2.74210257 1.59041756 12.43590531 +Ir 5.49524922 1.59609041 12.43385958 +Ir 1.39293188 3.97042563 12.47861171 +Ir 4.12944135 3.98226824 12.46061017 +Ir 6.86673563 3.96109553 12.43627828 +Ir 2.75439 6.33482802 12.43511703 +Ir 5.47771713 6.32514979 12.4640148 +Ir 8.22913379 6.33036197 12.43310842 +Ir -0.03698608 0.0265976 14.81406242 +Ir 2.75394755 0.02771796 14.63985666 +Ir 5.41810754 0.04482122 14.61335571 +Ir 1.38078581 2.37436242 14.66211153 +Ir 4.10265913 2.37223426 14.64150181 +Ir 6.86490902 2.37787091 14.64049284 +Ir 2.72087864 4.78075499 14.81402236 +Ir 5.56640974 4.70853691 14.85681091 +Ir 8.23889247 4.76086974 14.64130593 +C 5.16574187 3.86291041 17.80405352 +C 5.43784728 4.90008051 16.7681241 +H 6.14403999 3.50341256 18.15978183 +H 4.65201773 4.28365962 18.67522278 +H 4.62005985 3.00012962 17.4204804 +H 5.72386555 5.86457914 17.1933498 +N 3.33481638 6.00097371 16.28419338 +C 2.68920331 6.36266848 17.54479831 +H 3.36479377 6.9971086 18.12826764 +H 1.75175711 6.90898228 17.39124111 +H 2.46409634 5.45325271 18.11083028 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 22, +label = "OC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17969e-14,'m^2/(molecule*s)'), n=1.70586, Ea=(102.108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01283, dn = +|- 0.00164306, dEa = +|- 0.010348 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00869572 1.58672923 12.42171803 +Ir 2.7313477 1.58359805 12.45797777 +Ir 5.49432705 1.59890764 12.44859218 +Ir 1.36901331 3.95256744 12.44381127 +Ir 4.12261738 3.97105422 12.44273482 +Ir 6.85024393 3.95596384 12.46313021 +Ir 2.75741551 6.33625407 12.44387296 +Ir 5.48740006 6.33828533 12.43352676 +Ir 8.23089407 6.3322404 12.4265088 +Ir -0.05586116 0.02821298 14.72936537 +Ir 2.80526626 0.00806348 14.70478557 +Ir 5.46278463 -0.01726102 14.64144756 +Ir 1.40404408 2.42187758 14.7710018 +Ir 4.10384514 2.39225219 14.65546815 +Ir 6.82062092 2.39717675 14.81430489 +Ir 2.71863059 4.74336711 14.64230562 +Ir 5.47085427 4.74682008 14.76527785 +Ir 8.27321492 4.77977843 14.63386046 +O 5.41925678 6.66960829 17.23665376 +C 5.53997072 6.32800257 16.01453274 +H 4.88917376 7.7932181 17.03569874 +O -1.38597973 2.61806922 17.87788087 +C -0.94675299 2.2889462 16.82572427 +C 0.17384721 1.59942928 16.18180631 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 23, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.36283e-14,'m^2/(molecule*s)'), n=1.48569, Ea=(153.569,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04274, dn = +|- 0.00539204, dEa = +|- 0.0339589 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00246905 1.60161471 12.4794033 +Ir 2.75283486 1.60778933 12.45501142 +Ir 5.48452107 1.58654405 12.43520986 +Ir 1.37988362 3.97519673 12.44380687 +Ir 4.13345946 3.96001489 12.45201731 +Ir 6.86245706 3.96325749 12.46531089 +Ir 2.74822209 6.34225788 12.44748611 +Ir 5.48716981 6.35146011 12.45722184 +Ir 8.22204977 6.32469636 12.44032867 +Ir -0.00801402 0.01776964 14.82245344 +Ir 2.75229202 0.04941297 14.64509956 +Ir 5.49993766 0.04820203 14.64860317 +Ir 1.42769528 2.36002495 14.65024002 +Ir 4.14692273 2.38382537 14.78585635 +Ir 6.9106568 2.47736486 14.71875601 +Ir 2.7405519 4.73054497 14.73534723 +Ir 5.49172111 4.86807842 14.64103403 +Ir 8.26672471 4.80833048 14.81440713 +C 6.47397906 1.89147232 16.80195839 +C 5.36349443 2.70498265 16.39452301 +C 6.71058224 0.58174181 16.22018918 +H 7.10250336 2.23283645 17.62572876 +H 5.20168922 3.59922897 17.00222872 +N 9.9225785 5.55888505 17.38145289 +C 9.66724277 5.05140954 16.210678 +H 9.11879904 5.81654587 17.95627787 +H 10.64025928 6.6325995 17.06724542 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 24, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.34127e-06,'m^2/(molecule*s)'), n=0.0767905, Ea=(62.3477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01159, dn = +|- 0.00148481, dEa = +|- 0.00935129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00102553 1.5969337 12.4455118 +Ir 2.74488725 1.5987963 12.43298018 +Ir 5.48847247 1.59710534 12.44575933 +Ir 1.35773627 3.98283458 12.46926694 +Ir 4.13115379 3.98235411 12.46851752 +Ir 6.86100892 3.96864904 12.43156409 +Ir 2.74469279 6.34413585 12.43909108 +Ir 5.49114556 6.33102882 12.45250025 +Ir 8.2314145 6.33047361 12.45268105 +Ir -0.00498995 0.02222741 14.65470816 +Ir 2.74391311 0.10140816 14.63958344 +Ir 5.4964876 0.02328472 14.65433082 +Ir 1.37771062 2.39194507 14.64777852 +Ir 4.11312595 2.3918487 14.64781141 +Ir 6.86171542 2.32478183 14.65765543 +Ir 2.74624363 4.77578167 14.65794405 +Ir 5.46150095 4.78382448 14.79994929 +Ir 8.26360734 4.78814108 14.80590988 +N 6.86300655 4.71015086 16.15215305 +C 6.85193704 4.70192739 17.60718901 +H 7.8521482 4.49072322 17.98848936 +H 6.52613594 5.68479735 17.96427024 +H 6.14554062 3.94911338 17.96576713 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 25, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48735e-09,'m^2/(molecule*s)'), n=1.1245, Ea=(171.165,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01731, dn = +|- 0.00221054, dEa = +|- 0.0139219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02311333 1.58544531 12.47170849 +Ir 2.73752908 1.58667344 12.41914976 +Ir 5.49216983 1.59618114 12.45853198 +Ir 1.37509197 3.95318564 12.43426534 +Ir 4.15588443 3.98919655 12.50209867 +Ir 6.85668723 3.96687638 12.45234933 +Ir 2.74281433 6.33559945 12.44045388 +Ir 5.48328057 6.32520266 12.44954837 +Ir 8.22651692 6.33702275 12.42910882 +Ir -0.02167557 -0.01751054 14.64299567 +Ir 2.74591481 0.00586348 14.61933991 +Ir 5.46517325 -0.02276686 14.65096544 +Ir 1.36584849 2.36226702 14.64207609 +Ir 4.04305116 2.33190732 14.62311149 +Ir 6.88673035 2.35975822 14.69575313 +Ir 2.69828834 4.7656717 14.65266542 +Ir 5.43547405 4.69695075 15.01582261 +Ir 8.25799169 4.76734806 14.62518215 +O 4.43970578 3.36306035 17.5219004 +O 6.4854453 2.73253292 16.81108493 +C 5.53923303 3.60975183 16.72549629 +H 4.60959817 2.5129539 17.96507382 +C 5.94531629 5.36252369 17.30799135 +H 6.48265087 4.85252139 18.10793228 +H 5.01979017 5.80343507 17.65767051 +H 6.63448899 6.09279555 16.88886136 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 26, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38976e-15,'m^2/(molecule*s)'), n=1.66433, Ea=(130.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03084, dn = +|- 0.00391284, dEa = +|- 0.024643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00457975 1.57558661 12.45042539 +Ir 2.7417868 1.58115674 12.43614913 +Ir 5.489383 1.58644703 12.44250397 +Ir 1.37183387 3.95655575 12.43181874 +Ir 4.13246995 3.96855626 12.45507861 +Ir 6.83015177 3.97582473 12.47688786 +Ir 2.75730024 6.33656654 12.46032355 +Ir 5.48626952 6.31302643 12.46995801 +Ir 8.23113187 6.330773 12.43202621 +Ir -0.01504803 0.01516578 14.68585426 +Ir 2.77475421 0.01357335 14.63426275 +Ir 5.4773606 -0.00702557 14.65262288 +Ir 1.38598269 2.37867023 14.64144512 +Ir 4.10577225 2.34098411 14.64615739 +Ir 6.86904283 2.33817317 14.63701456 +Ir 2.71610788 4.73595137 14.64063756 +Ir 5.53686361 4.70517219 14.96076615 +Ir 8.27672222 4.75136338 14.64622883 +C 5.80990974 3.85548239 17.95747037 +C 5.46053253 4.65104458 16.77263557 +H 6.33087009 4.49013337 18.68411819 +H 4.87861268 3.52279271 18.43612089 +H 6.43234992 2.98876216 17.72174243 +H 4.80751058 5.87916756 17.04803303 +O 1.67713762 0.13229222 18.68068713 +O 0.12781471 -0.1962075 17.11356416 +O 0.41148967 1.88750718 17.9615137 +C 0.7005181 0.70748813 17.90634554 +H 2.0460311 0.84400098 19.22578255 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 27, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.60516e-10,'m^2/(molecule*s)'), n=0.0663745, Ea=(200.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01279, dn = +|- 0.00163701, dEa = +|- 0.0103098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.0097284 1.58387338 12.41933368 +Ir 2.75278142 1.5664591 12.49710525 +Ir 5.47607267 1.59242689 12.45158095 +Ir 1.37325646 3.96009266 12.42027572 +Ir 4.12932814 3.96231825 12.46862531 +Ir 6.8472274 3.96917327 12.44518442 +Ir 2.74230529 6.33647744 12.42136682 +Ir 5.48605977 6.30475286 12.47211465 +Ir 8.21338908 6.34378018 12.45948596 +Ir -0.04871964 0.04359076 14.613818 +Ir 2.77147094 7.769e-05 14.71402388 +Ir 5.49915125 -0.00392917 14.6437291 +Ir 1.35292415 2.39967462 14.63705796 +Ir 4.13818002 2.40795743 14.68984108 +Ir 6.88820384 2.36607695 14.6129118 +Ir 2.71858035 4.76145139 14.63078109 +Ir 5.48636452 4.79628049 14.98780726 +Ir 8.28444031 4.74363869 14.62408493 +O 4.19185761 2.63561403 17.07301297 +C 5.52054183 2.78260804 17.67962815 +C 6.1938455 4.12099384 17.38510657 +H 6.15295308 1.96870824 17.30903258 +H 5.37774271 2.6678418 18.75899086 +H 6.24703695 4.70911764 18.30028164 +H 7.21198327 3.99083822 17.03032585 +H 3.813744 1.79073756 17.37126168 +O 2.30227775 -0.3720019 16.81423388 +C 0.1889673 -1.05053925 17.68769249 +C 1.36198771 -1.27483931 16.73884095 +H -0.50892072 -1.88571814 17.67258898 +H 0.57386641 -0.89569858 18.70174654 +H -0.3378844 -0.13927381 17.39272034 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 28, +label = "CC(O)[Pt] + C=CC#[Pt] <=> CC(O)=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00072151,'m^2/(molecule*s)'), n=-0.48395, Ea=(169.77,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00892, dn = +|- 0.00114391, dEa = +|- 0.00720434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00466319 1.5681194 12.46595973 +Ir 2.73964055 1.58388544 12.4430467 +Ir 5.49251212 1.58703615 12.44348361 +Ir 1.37430857 3.96254642 12.43843906 +Ir 4.1303426 3.97699678 12.46292289 +Ir 6.84911247 3.96675339 12.45724589 +Ir 2.78040548 6.35416506 12.47059417 +Ir 5.47871027 6.33785243 12.46108703 +Ir 8.23026508 6.33184262 12.43901822 +Ir -0.02957567 0.00819527 14.96727823 +Ir 2.76658152 0.00322413 14.64069968 +Ir 5.45106227 -0.00123361 14.64660064 +Ir 1.37716507 2.39189268 14.6439692 +Ir 4.10595858 2.35723339 14.64672912 +Ir 6.83549078 2.38872929 14.64518438 +Ir 2.70858929 4.72242679 14.641364 +Ir 5.47627799 4.71176686 14.86279411 +Ir 8.23450258 4.75143518 14.64087195 +O 6.6827585 4.81137669 17.6300873 +C 4.49125625 3.97242448 17.8083388 +C 5.46400087 4.78529846 16.97180931 +H 3.46139758 4.16355193 17.50450984 +H 4.61157217 4.22769167 18.86685879 +H 4.68852753 2.90515715 17.68421207 +H 4.98677058 5.92578814 17.01089823 +H 7.34685647 5.20562193 17.03070419 +C -0.17679446 0.451419 18.08924618 +C -1.39048066 0.8435593 18.52932579 +C 0.0666093 -0.02521817 16.76743028 +H 0.67419106 0.43821623 18.76955745 +H -2.25603926 0.8187787 17.87975353 +H -1.52858927 1.17521162 19.55068214 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 29, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01109e-16,'m^2/(molecule*s)'), n=2.81752, Ea=(272.936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12137, dn = +|- 0.014758, dEa = +|- 0.0929457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00503184 1.57193396 12.48399841 +Ir 2.73673988 1.5847803 12.43212962 +Ir 5.50148107 1.59038849 12.45167766 +Ir 1.35855895 3.96171408 12.44865092 +Ir 4.11717537 3.96188671 12.43759825 +Ir 6.86322163 3.96256574 12.42901167 +Ir 2.75850797 6.34609206 12.45938518 +Ir 5.48443726 6.34067849 12.45459956 +Ir 8.22712807 6.3280929 12.44658305 +Ir 0.00792712 0.00031595 14.91896036 +Ir 2.75359483 0.04468404 14.63393437 +Ir 5.46801951 0.00201579 14.65041558 +Ir 1.41321516 2.37237133 14.644366 +Ir 4.08622906 2.36005081 14.64284907 +Ir 6.84575069 2.35188972 14.7435121 +Ir 2.73766249 4.74469735 14.65552068 +Ir 5.44873399 4.75329223 14.67879001 +Ir 8.25661271 4.77690104 14.76317791 +C 6.6714978 4.00522411 17.40336147 +C 5.3583731 5.82410069 17.72031177 +C 6.84337178 3.99861568 15.99278444 +H 5.9799391 3.29265176 17.84227215 +H 7.4983932 4.31456076 18.03795367 +H 6.18137987 6.23615987 17.16024914 +H 4.68174546 5.09601767 17.31719025 +H 5.33787942 5.99181965 18.79265869 +O -1.12908021 -0.01003673 17.67726214 +C 0.01688645 0.13135272 16.94779839 +H 0.61144756 0.92495486 17.40449012 +H -1.76988826 -0.52805647 17.15345016 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 30, +label = "CN=[Pt] + vacantX <=> C[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.64084e-05,'m^2/(molecule*s)'), n=-0.376006, Ea=(177.907,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09397, dn = +|- 0.0115717, dEa = +|- 0.0728782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00485585 1.58471608 12.45199204 +Ir 2.7552056 1.59062046 12.46880231 +Ir 5.48938111 1.58953085 12.44640746 +Ir 1.37159857 3.95182733 12.44024623 +Ir 4.12142675 3.9588746 12.44655353 +Ir 6.85785098 3.95923244 12.43522835 +Ir 2.74788623 6.33950606 12.43857962 +Ir 5.48658947 6.33301456 12.45204946 +Ir 8.22477885 6.34159302 12.44020053 +Ir -0.00641659 -0.00394145 14.65067859 +Ir 2.7332072 -0.02569942 14.64691157 +Ir 5.47845859 -0.05542341 14.64565322 +Ir 1.34456661 2.37939846 14.64700525 +Ir 4.068363 2.34823167 14.83127822 +Ir 6.87339229 2.3411738 14.74196922 +Ir 2.69140519 4.77147056 14.64575276 +Ir 5.46411419 4.78145442 14.74223261 +Ir 8.26606659 4.77230651 14.64427577 +N 5.54680072 3.20179231 15.93710264 +C 4.27440096 2.46236547 17.3285717 +H 5.01985118 2.88543735 17.98954816 +H 3.32252253 2.97580093 17.38761241 +H 4.23462881 1.38114433 17.38121706 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 31, +label = "CCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.90393e-15,'m^2/(molecule*s)'), n=2.48459, Ea=(147.802,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02197, dn = +|- 0.00280028, dEa = +|- 0.0176361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 *3 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,D} +14 *4 C u0 p0 c0 {15,D} {16,D} +15 C u0 p0 c0 {13,D} {14,D} +16 *5 X u0 p0 c0 {14,D} + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0213939 1.58558093 12.46352777 +Ir 2.74013695 1.58420432 12.43166673 +Ir 5.49954582 1.57727177 12.45495092 +Ir 1.36773164 3.96234294 12.4319024 +Ir 4.12310889 3.96582782 12.43281447 +Ir 6.86294441 3.93108431 12.49455659 +Ir 2.73654834 6.35475459 12.43844481 +Ir 5.47712664 6.35206696 12.46593989 +Ir 8.22209284 6.33201079 12.44114268 +Ir 0.08783324 -0.03264376 14.80828297 +Ir 2.78548579 0.02303358 14.64379256 +Ir 5.45646131 -0.01128687 14.7315556 +Ir 1.41428824 2.40661272 14.64361649 +Ir 4.07540347 2.41132418 14.63983256 +Ir 6.85713693 2.52235149 15.0094343 +Ir 2.74736831 4.71003491 14.64496489 +Ir 5.47409242 4.77654029 14.62043545 +Ir 8.27688237 4.78836278 14.63651801 +C 7.78770893 3.34772443 18.13353373 +C 7.41647016 3.890336 19.52355131 +C 6.53991284 3.2363923 17.27174815 +H 8.50887441 4.01266368 17.65061274 +H 8.27799673 2.37672513 18.24304541 +H 6.91851737 4.85989987 19.44913895 +H 8.31539838 4.01282167 20.13074966 +H 6.74526638 3.20426024 20.04636463 +H 5.72039746 2.70157164 17.77036209 +H 6.1382922 4.21099687 16.99380783 +O 8.20374908 -0.43160777 17.85341271 +C 6.75978476 0.62908555 16.07413618 +C 7.82456536 -0.05859009 16.78148877 +H 6.65093269 1.89395806 16.62598129 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 32, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99191e-09,'m^2/(molecule*s)'), n=1.50111, Ea=(102.935,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01245, dn = +|- 0.00159398, dEa = +|- 0.0100388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.01043315 1.58856333 12.46063257 +Ir 2.72804375 1.59279967 12.44797723 +Ir 5.486205 1.58877719 12.44803076 +Ir 1.36097021 3.9681304 12.47289307 +Ir 4.11763915 3.97416241 12.46045303 +Ir 6.86205062 3.96945226 12.46462572 +Ir 2.74124731 6.33043201 12.44861073 +Ir 5.49114475 6.33317643 12.43838735 +Ir 8.23283272 6.31316751 12.45913314 +Ir 0.00668977 -0.02191181 14.73516543 +Ir 2.76985806 0.06519785 14.6602287 +Ir 5.49856319 0.00397859 14.64003644 +Ir 1.36706349 2.43179401 14.79322505 +Ir 4.14151143 2.39399946 14.64645081 +Ir 6.83204028 2.35113615 14.64286351 +Ir 2.73562416 4.76623563 14.65109565 +Ir 5.4764568 4.70757987 14.82222387 +Ir 8.20194102 4.77636632 14.77905021 +C 5.19963708 4.36950485 17.91099904 +C 7.49379147 4.9343857 16.81892381 +C 5.99748965 4.97255075 16.77899137 +H 5.33569778 3.2808205 17.90728726 +H 4.13120068 4.56896307 17.81363916 +H 5.55318296 4.74750882 18.87706349 +H 7.85768143 4.06285851 17.37085808 +H 7.95338399 5.83613167 17.23071538 +O 1.42894353 2.17521723 17.84258461 +C 1.42027338 0.31495304 16.18791977 +C 1.41205422 1.65472738 16.76060977 +H 1.58941718 -0.80042194 16.86491344 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 33, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92213e-14,'m^2/(molecule*s)'), n=1.56404, Ea=(134.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02645, dn = +|- 0.00336321, dEa = +|- 0.0211814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00748693 1.5935594 12.45711993 +Ir 2.74069915 1.55419694 12.47130459 +Ir 5.4886469 1.59031025 12.45441553 +Ir 1.36924732 3.94992508 12.43376172 +Ir 4.1133991 3.95131144 12.43605424 +Ir 6.86129101 3.96351509 12.4274923 +Ir 2.74016851 6.34141033 12.43618635 +Ir 5.50308558 6.33980893 12.45734445 +Ir 8.20902271 6.34373178 12.45843401 +Ir -0.02371467 0.01022239 14.64518899 +Ir 2.74068363 0.03444319 14.91242983 +Ir 5.50491934 0.00866659 14.64951884 +Ir 1.38858047 2.3770748 14.64465232 +Ir 4.09942097 2.37901835 14.64689915 +Ir 6.85367635 2.37111926 14.78582162 +Ir 2.73751645 4.76031984 14.64751109 +Ir 5.41577605 4.77227474 14.67059074 +Ir 8.29546419 4.7734212 14.68833121 +N 6.86088841 4.44686364 17.2358283 +C 6.91500462 4.0278758 15.98928523 +H 6.21429892 4.00897847 17.88935664 +H 6.83581084 5.73694925 17.19683785 +C 2.68995297 -0.02877561 16.90748203 +H 1.76050121 0.27510802 17.3971348 +H 3.57991995 0.3085403 17.44688116 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 34, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> C=C(C)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.6599e-08,'m^2/(molecule*s)'), n=0.93693, Ea=(100.547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0027, dn = +|- 0.000347158, dEa = +|- 0.00218639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00563841 1.56576714 12.45639764 +Ir 2.73560891 1.58423707 12.4295497 +Ir 5.48243474 1.57509284 12.43652009 +Ir 1.35634656 3.96019655 12.45119854 +Ir 4.12965042 3.96851787 12.47223519 +Ir 6.84749612 3.9635706 12.46521877 +Ir 2.74367064 6.33681688 12.45383151 +Ir 5.4987658 6.33054005 12.44668428 +Ir 8.22214398 6.31048596 12.46027846 +Ir 0.00097145 -0.03159258 14.74077852 +Ir 2.77904652 0.07334367 14.72072476 +Ir 5.47565717 0.00100751 14.65409956 +Ir 1.36091119 2.39993982 14.62645695 +Ir 4.10872845 2.35666798 14.63199932 +Ir 6.85508315 2.31894073 14.64135885 +Ir 2.68410122 4.73179452 14.63859395 +Ir 5.43994839 4.72996489 14.87987069 +Ir 8.22733255 4.73393461 14.7740442 +C 5.43914738 3.64112274 17.81313578 +C 7.59095032 4.65536847 16.8262268 +C 6.13407963 4.4148787 16.72917576 +H 5.90597461 2.65210462 17.8849365 +H 4.37516662 3.49956197 17.62656302 +H 5.58795559 4.13556106 18.78033148 +H 8.08510243 3.8560704 17.38652946 +H 7.85761365 5.61203327 17.28143736 +O 6.40429611 7.80335903 17.61296767 +C 5.04759016 6.1405997 16.47138766 +C 6.11112526 7.15185641 16.62733105 +H 4.35847402 5.93878233 17.29067411 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 35, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61499e-16,'m^2/(molecule*s)'), n=2.52999, Ea=(248.858,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07211, dn = +|- 0.0089707, dEa = +|- 0.0564972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00274084 1.57301856 12.48622181 +Ir 2.73988873 1.58555138 12.43197907 +Ir 5.50703442 1.59129739 12.45251797 +Ir 1.36187347 3.95991503 12.44768364 +Ir 4.12061502 3.96122465 12.43355832 +Ir 6.86513366 3.96337212 12.42545234 +Ir 2.764691 6.34747323 12.45926056 +Ir 5.48613728 6.34270882 12.45809109 +Ir 8.23197189 6.33009177 12.44671813 +Ir 0.01190231 -0.00896089 14.9517852 +Ir 2.76328623 0.04870227 14.63428455 +Ir 5.48270342 0.00935956 14.64695693 +Ir 1.42074796 2.37115007 14.64501221 +Ir 4.09431001 2.36182967 14.64444816 +Ir 6.85853269 2.36193055 14.75441727 +Ir 2.7499621 4.74507108 14.65017512 +Ir 5.45859482 4.75206352 14.67786219 +Ir 8.27566135 4.78596189 14.74651533 +C 6.72956194 4.11606436 17.40711739 +C 5.49241929 5.82508895 17.70615238 +C 6.8692111 4.0276287 15.98396336 +H 6.08782673 3.38972099 17.89838987 +H 7.59439649 4.4320568 17.98718292 +H 6.26318252 6.28828809 17.10867819 +H 4.77645209 5.11637577 17.33343225 +H 5.52364123 5.98928531 18.77917061 +C -1.1227915 -0.17673492 17.84257242 +C 0.09423529 0.07103048 16.97725111 +H -0.87145417 -0.13304812 18.90872993 +H -1.86634467 0.60230937 17.63861284 +H -1.59855798 -1.13656226 17.62845994 +H 0.69687046 0.90828061 17.33808224 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 36, +label = "CCC=[Pt] + NC#[Pt] <=> CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89512e-20,'m^2/(molecule*s)'), n=2.58935, Ea=(191.288,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02331, dn = +|- 0.00296823, dEa = +|- 0.0186938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {6,S} + +49 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00809107 1.57999864 12.44653234 +Ir 2.74569926 1.57466872 12.43324152 +Ir 5.51975379 1.58743202 12.48917752 +Ir 1.35113554 3.97285179 12.45416885 +Ir 4.12022426 3.9587377 12.43898982 +Ir 6.8669595 3.97547585 12.43690688 +Ir 2.74380553 6.34352729 12.45118467 +Ir 5.49803585 6.33502918 12.42546581 +Ir 8.23757948 6.32715019 12.45441799 +Ir -0.00151351 -0.02842388 14.75763265 +Ir 2.74292189 0.00367729 14.64048306 +Ir 5.46078887 -0.03936738 14.74206599 +Ir 1.44135907 2.35850625 14.62436239 +Ir 4.07760595 2.38657213 14.64470815 +Ir 6.87397092 2.43590025 14.82565518 +Ir 2.7405673 4.71206096 14.65090717 +Ir 5.43056298 4.77473437 14.6234818 +Ir 8.18549509 4.72505885 14.78120838 +C 8.72885788 3.66508075 17.67350795 +C 8.89767242 5.00789637 18.39700361 +C 7.5868705 3.7202518 16.61847765 +H 9.67187866 3.35796569 17.2120062 +H 8.49771492 2.90265926 18.42822313 +H 7.97507712 5.28605201 18.91474102 +H 9.14964335 5.81155261 17.70533015 +H 9.68955421 4.92904719 19.14761813 +H 6.74217458 4.28851302 17.02397161 +N 6.85220396 1.12031412 17.33508041 +C 6.9001883 0.77743138 16.0640682 +H 7.27541049 0.49009044 18.01789791 +H 7.13322671 2.46730266 16.99307572 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 37, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.11126e-14,'m^2/(molecule*s)'), n=1.72098, Ea=(180.595,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01433, dn = +|- 0.00183257, dEa = +|- 0.0115415 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00401474 1.60074504 12.47490321 +Ir 2.75616698 1.60880314 12.44631335 +Ir 5.48779595 1.58037282 12.4444998 +Ir 1.38739474 3.96997017 12.44931399 +Ir 4.11803608 3.96246777 12.47006256 +Ir 6.86242346 3.96200743 12.45714555 +Ir 2.75002241 6.32522866 12.46956835 +Ir 5.47880417 6.35442013 12.46073067 +Ir 8.22919343 6.3422891 12.42386066 +Ir 0.015227 0.00906882 14.79229139 +Ir 2.77640123 0.03598204 14.63874419 +Ir 5.50724731 -0.02598769 14.68854316 +Ir 1.43237165 2.37377227 14.64743004 +Ir 4.16421365 2.35574639 14.78761311 +Ir 6.93300342 2.48333782 14.71636638 +Ir 2.74451633 4.68669546 14.8990386 +Ir 5.51675221 4.85568407 14.63377355 +Ir 8.26540453 4.81491222 14.62879931 +C 6.51498872 1.91631238 16.78127473 +C 5.3966689 2.71462703 16.37498001 +C 6.74482882 0.61921673 16.17416376 +H 7.14551266 2.24632733 17.60608745 +H 5.26569641 3.60925069 16.98718822 +N 2.10563416 5.64778376 17.60569828 +C 2.86784775 4.8651414 16.83762067 +H 1.17919628 5.78841493 17.18933264 +H 2.56395879 6.77535138 17.16825163 +H 3.78962408 4.56218099 17.33561956 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 38, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23155e-07,'m^2/(molecule*s)'), n=0.686999, Ea=(59.5602,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02483, dn = +|- 0.00315948, dEa = +|- 0.0198983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.0063235 1.58341148 12.44245373 +Ir 2.74824446 1.56756993 12.47784899 +Ir 5.48730765 1.58683721 12.44329625 +Ir 1.377944 3.95939382 12.43670997 +Ir 4.14264403 3.97026083 12.47900597 +Ir 6.85363029 3.97111031 12.46067359 +Ir 2.74982376 6.33177731 12.43414319 +Ir 5.50205149 6.33363669 12.46918062 +Ir 8.21469194 6.34145699 12.46340719 +Ir -0.01870429 -0.00204036 14.63586166 +Ir 2.74557066 0.00462331 14.76852969 +Ir 5.51065047 -0.00726684 14.64490521 +Ir 1.35755344 2.39096179 14.64732358 +Ir 4.13155181 2.36561001 14.64588271 +Ir 6.86873141 2.34453702 14.64297379 +Ir 2.729948 4.75115602 14.64521001 +Ir 5.47693119 4.71518256 14.86608668 +Ir 8.27138501 4.734601 14.64653977 +O 6.47777615 3.72080602 17.5194044 +C 4.34724036 4.64032141 17.83554286 +C 5.5861985 4.63224275 16.96779541 +H 3.64949034 5.4154608 17.52167428 +H 4.63361142 4.81299875 18.87869057 +H 3.84082997 3.67087345 17.78455066 +H 6.11086634 5.75524534 16.96570345 +H 7.27856234 3.69169489 16.95922438 +N 2.6728952 -0.0592386 16.81706806 +H 2.09130841 0.65486271 17.25012846 +H 3.57504248 -0.08684054 17.28750061 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 39, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48516e-10,'m^2/(molecule*s)'), n=1.65829, Ea=(179.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01422, dn = +|- 0.00181861, dEa = +|- 0.0114536 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00141409 1.58288888 12.43660793 +Ir 2.75866457 1.58812634 12.46856119 +Ir 5.4609871 1.60524482 12.47326644 +Ir 1.37496655 3.95682492 12.44173809 +Ir 4.12285011 3.94880124 12.4713732 +Ir 6.84218447 3.96833103 12.45942336 +Ir 2.7520838 6.33995655 12.43479907 +Ir 5.48903501 6.32241443 12.46085224 +Ir 8.22768289 6.34082261 12.44438221 +Ir 0.00010359 0.01484823 14.64202379 +Ir 2.75424662 -0.00850681 14.64559792 +Ir 5.49984977 -0.01790469 14.6415751 +Ir 1.35720565 2.38045069 14.64777965 +Ir 4.14493468 2.40403036 14.86376456 +Ir 6.90934152 2.36015562 14.63808039 +Ir 2.71427185 4.7808035 14.63846692 +Ir 5.50293964 4.76581277 14.80893524 +Ir 8.25698973 4.75484583 14.64564548 +C 5.46636245 4.73096119 16.84443133 +H 4.7990347 5.44271185 17.33460567 +H 6.42799511 4.64307814 17.35703276 +H 4.94787048 3.59832861 17.04553945 +N 4.20420012 2.49675057 16.76935347 +H 3.29893901 2.76465296 17.18773517 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 40, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07216e-11,'m^2/(molecule*s)'), n=0.411768, Ea=(108.012,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03986, dn = +|- 0.00503519, dEa = +|- 0.0317115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00133866 1.57941225 12.46491439 +Ir 2.74230486 1.58403653 12.44058875 +Ir 5.50558147 1.59224985 12.44934385 +Ir 1.36625982 3.96008227 12.43049328 +Ir 4.12689056 3.96156132 12.44516203 +Ir 6.8607485 3.96093489 12.43145043 +Ir 2.76152215 6.35029887 12.45576688 +Ir 5.49554392 6.34716134 12.40969906 +Ir 8.22558472 6.3395758 12.46674642 +Ir -0.01425633 0.00881461 14.79952445 +Ir 2.78617562 0.03895425 14.7416483 +Ir 5.51141852 0.01175451 14.66761946 +Ir 1.39743961 2.41099892 14.64323603 +Ir 4.08358361 2.35671525 14.64336584 +Ir 6.86621286 2.36410035 14.81794566 +Ir 2.71310369 4.73252508 14.64143915 +Ir 5.45532507 4.7492066 14.68484446 +Ir 8.29684925 4.76135785 14.69641688 +N 6.62535551 4.47577531 17.26098264 +C 6.70570157 3.92724826 16.08100567 +H 7.18881297 4.15013395 18.04090189 +H 6.01662471 5.65499699 16.96757072 +N 5.56228655 6.33741154 15.98373691 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 41, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.30033e-08,'m^2/(molecule*s)'), n=0.70894, Ea=(183.265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01215, dn = +|- 0.00155616, dEa = +|- 0.00980066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00093651 1.56501488 12.47077722 +Ir 2.73569475 1.59145815 12.43702164 +Ir 5.49189304 1.58884441 12.44322164 +Ir 1.35358877 3.97466401 12.45477971 +Ir 4.12061464 3.98079627 12.45386867 +Ir 6.86246147 3.96645962 12.45835713 +Ir 2.76904549 6.34957162 12.47291239 +Ir 5.48602257 6.33384 12.45869393 +Ir 8.23372909 6.31720087 12.45219234 +Ir 0.01903017 -0.03749678 14.91235809 +Ir 2.77851661 0.07497132 14.60924217 +Ir 5.47795478 0.01281417 14.64775871 +Ir 1.37300593 2.40854394 14.6407339 +Ir 4.10519508 2.37809054 14.63987098 +Ir 6.84808794 2.35018518 14.63588796 +Ir 2.70690487 4.74191558 14.64759096 +Ir 5.46571049 4.7143276 14.76151458 +Ir 8.19027599 4.77654139 14.81151154 +C 5.32791776 3.87876747 17.79482069 +C 7.41629155 5.00974759 16.83121009 +C 5.92955457 4.82909609 16.77592557 +H 5.77997281 2.88360856 17.70855783 +H 4.24835705 3.7727835 17.67675513 +H 5.5377613 4.24817509 18.80695049 +H 7.91836041 4.25286676 17.44255326 +H 7.72262153 6.00824429 17.1559357 +N 0.36078685 -0.11306684 16.79375369 +H -0.46447101 -0.45817918 17.31134635 +H 1.22546915 -1.18377201 16.94698444 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 42, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.24451e-08,'m^2/(molecule*s)'), n=0.459126, Ea=(110.758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02066, dn = +|- 0.00263496, dEa = +|- 0.0165949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00903882 1.57116436 12.43329699 +Ir 2.75747266 1.59681098 12.4747658 +Ir 5.4908422 1.59240606 12.4230439 +Ir 1.36068575 3.9694171 12.43956955 +Ir 4.1049125 3.97300854 12.46019367 +Ir 6.8408715 3.95448094 12.44959192 +Ir 2.73652889 6.33585654 12.42827376 +Ir 5.48307913 6.32069862 12.44034884 +Ir 8.24007313 6.34040456 12.45176137 +Ir 0.04155548 0.01871243 14.68212966 +Ir 2.70434943 -0.01719287 14.6552181 +Ir 5.40265758 0.06498057 14.74412469 +Ir 1.34374842 2.38790824 14.65075015 +Ir 4.0216175 2.39042652 14.79343545 +Ir 6.92807534 2.41623282 14.72019564 +Ir 2.67070179 4.77211111 14.74350736 +Ir 5.52689812 4.75452367 14.8142404 +Ir 8.19113662 4.75149292 14.64834942 +C 4.81676712 2.62084822 16.85758566 +C 4.76534385 4.0038185 16.50412217 +C 5.75901556 1.74725458 16.19134 +H 4.24049134 2.25619683 17.70762312 +H 4.19990182 4.64432065 17.17900629 +O 2.66483981 6.69694885 17.20980554 +C 2.74835093 6.38073041 15.95737584 +H 2.2018719 7.7844961 17.02399233 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 43, +label = "CCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84323e-11,'m^2/(molecule*s)'), n=0.63244, Ea=(26.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0219, dn = +|- 0.00279146, dEa = +|- 0.0175805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00402802 1.55044613 12.47773317 +Ir 2.73613264 1.58370372 12.43528732 +Ir 5.48884594 1.58455803 12.4419412 +Ir 1.36812508 3.95963387 12.43233572 +Ir 4.12975727 3.974439 12.46798925 +Ir 6.84614685 3.96602985 12.47152699 +Ir 2.75552422 6.34147832 12.45591838 +Ir 5.47949142 6.33597488 12.46904412 +Ir 8.23022037 6.33345597 12.43522696 +Ir -0.01774606 0.0342695 14.89337137 +Ir 2.76283656 0.01767075 14.63717324 +Ir 5.46469512 0.00433388 14.64021384 +Ir 1.38269537 2.4041945 14.64184652 +Ir 4.10350852 2.35701837 14.64741372 +Ir 6.84096328 2.37584205 14.64230259 +Ir 2.70765604 4.74234171 14.63700697 +Ir 5.48447435 4.74670724 14.74382581 +Ir 8.24735135 4.76000652 14.63939767 +O 5.25938478 4.82884803 16.83189674 +C 6.37122192 4.7124266 17.74471285 +C 5.85908262 4.65017835 19.1763179 +H 6.91585592 3.79761034 17.48579989 +H 7.05892207 5.5575271 17.60319617 +H 5.36147867 5.578079 19.46157049 +H 5.15870975 3.82176146 19.29949531 +H 6.70328334 4.49553873 19.85306463 +O 0.88062006 0.94629021 17.59454214 +C -1.22881761 -0.05019168 17.81980099 +C 0.00473462 0.08704654 16.95383683 +H -1.83542021 0.86116168 17.76314475 +H -0.93214842 -0.1914229 18.86405331 +H -1.83842038 -0.8948346 17.50165502 +H 0.5586934 -1.07223429 16.85871591 +H 1.65724653 1.09052135 17.01847659 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 44, +label = "[Pt]C=CC#[Pt] + C=CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.94786e-06,'m^2/(molecule*s)'), n=-0.267572, Ea=(184.014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0328, dn = +|- 0.00415849, dEa = +|- 0.02619 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00113454 1.55832635 12.43561016 +Ir 2.76574333 1.58762918 12.47587098 +Ir 5.49148564 1.58811386 12.43279182 +Ir 1.36360653 3.96625761 12.44184358 +Ir 4.10828977 3.96804794 12.45372446 +Ir 6.8450987 3.95520494 12.45010082 +Ir 2.74386785 6.33721511 12.42313315 +Ir 5.49264242 6.3195013 12.45310843 +Ir 8.24383195 6.34426572 12.46099697 +Ir 0.03890244 -0.01296078 14.69997278 +Ir 2.72020833 -0.02168787 14.65953902 +Ir 5.43312532 0.07185364 14.80811462 +Ir 1.34832822 2.37059089 14.64885421 +Ir 4.00166227 2.4076383 14.78877324 +Ir 6.95095264 2.40109049 14.70631932 +Ir 2.66343409 4.76286555 14.70382303 +Ir 5.53359339 4.72687409 14.80638067 +Ir 8.19688642 4.75196651 14.64943328 +C 4.87208796 2.48493896 16.83370761 +C 4.73933583 3.84974025 16.44781083 +C 5.9113985 1.67085118 16.23428192 +H 4.30456322 2.10051601 17.6820934 +H 4.09180615 4.44251312 17.08638609 +C 10.91008737 6.66307949 17.33109874 +C 10.71582285 6.20500408 18.5623458 +C 10.98615216 6.34604388 15.98286003 +H 10.65152697 8.07880218 17.06839106 +H 10.76888078 6.85114156 19.43059403 +H 10.46157401 5.16192045 18.73888658 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 45, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1872e-13,'m^2/(molecule*s)'), n=1.60252, Ea=(92.6163,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01529, dn = +|- 0.00195523, dEa = +|- 0.012314 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00203365 1.56155802 12.48259107 +Ir 2.74447489 1.58454181 12.44247227 +Ir 5.49566543 1.5864944 12.44213152 +Ir 1.37184778 3.962495 12.42749144 +Ir 4.12712068 3.96828668 12.45329133 +Ir 6.84569379 3.97094257 12.46640666 +Ir 2.78865213 6.35643105 12.48778758 +Ir 5.47911811 6.34329789 12.46409992 +Ir 8.23661347 6.32878967 12.42657055 +Ir -0.00899907 -0.02906829 14.82422194 +Ir 2.79101243 0.00280969 14.63003911 +Ir 5.46071731 0.00020178 14.64295135 +Ir 1.39246024 2.39661015 14.644508 +Ir 4.11191265 2.35334424 14.64785404 +Ir 6.84636601 2.38052654 14.64213321 +Ir 2.70970353 4.71163923 14.63842534 +Ir 5.50830296 4.71595098 14.79226141 +Ir 8.25064028 4.74796705 14.64257807 +N 4.87207425 3.79482658 17.66212186 +C 5.52466495 4.75503798 16.93675084 +H 6.50930988 4.95060011 17.3615732 +H 4.90212068 5.81698419 16.88768789 +H 5.34350728 3.25768399 18.374048 +H 3.96380324 3.46265531 17.3711518 +O 0.1309577 -0.1075431 16.67150667 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 46, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24331e-08,'m^2/(molecule*s)'), n=0.574771, Ea=(111.301,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02087, dn = +|- 0.00266122, dEa = +|- 0.0167603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00321307 1.59993439 12.47433597 +Ir 2.75577555 1.60615582 12.45081769 +Ir 5.48632857 1.59155869 12.42625833 +Ir 1.37657141 3.96636492 12.43077884 +Ir 4.118759 3.97001688 12.48413139 +Ir 6.86673964 3.97210633 12.47356944 +Ir 2.75066075 6.33693539 12.45395191 +Ir 5.48781611 6.35250633 12.45279528 +Ir 8.21749589 6.31600271 12.44921125 +Ir -0.02611403 0.01749743 14.82943604 +Ir 2.74163485 0.05126198 14.64969234 +Ir 5.49604352 0.05166261 14.62041537 +Ir 1.41975927 2.34218889 14.63554009 +Ir 4.15005874 2.37350718 14.78799053 +Ir 6.90624679 2.48615336 14.72683152 +Ir 2.73341867 4.70894726 14.72587225 +Ir 5.50738355 4.87217851 14.64296297 +Ir 8.27287908 4.82933815 14.79663533 +C 6.48050988 1.83291058 16.79250888 +C 5.37933011 2.66640647 16.39762233 +C 6.67571497 0.51875268 16.19869793 +H 7.11849315 2.1528317 17.6169214 +H 5.23126155 3.55721549 17.01318986 +N 9.97893836 5.47950089 17.37306592 +N 9.71292148 4.84538007 16.27419754 +H 9.12584834 5.69599833 17.90394781 +H 10.57323511 6.54589167 17.05235408 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 47, +label = "OC[Pt] + O=C=C[Pt] <=> OC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.0541e-10,'m^2/(molecule*s)'), n=1.52403, Ea=(115.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01087, dn = +|- 0.00139328, dEa = +|- 0.00877482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0033174 1.58876063 12.44505751 +Ir 2.73801835 1.58776439 12.44055269 +Ir 5.48937831 1.58966564 12.4466022 +Ir 1.37862401 3.97136833 12.46560546 +Ir 4.11184276 3.97836571 12.45380428 +Ir 6.85463246 3.96939144 12.45507091 +Ir 2.75751542 6.33205775 12.45981709 +Ir 5.47091936 6.32646958 12.46839092 +Ir 8.22892779 6.33833379 12.44499364 +Ir -0.00772598 0.04334287 14.78736295 +Ir 2.74801809 0.01681555 14.64476697 +Ir 5.45384504 0.01808883 14.650102 +Ir 1.37657593 2.37176641 14.65007006 +Ir 4.10126134 2.37008962 14.63508735 +Ir 6.87090676 2.38337356 14.62915693 +Ir 2.74590887 4.75878826 14.81407275 +Ir 5.52714971 4.71861745 14.80077737 +Ir 8.23422687 4.76461216 14.63832328 +O 5.83671657 3.43753644 17.45615297 +C 5.51471693 4.64673316 16.86148871 +H 5.95171289 5.50312945 17.38727337 +H 4.29133839 4.84033767 16.99877844 +H 6.25028734 3.57517449 18.32274573 +O 3.5789802 7.53327208 17.68215727 +C 2.98082109 5.39610658 16.68751791 +C 3.49945435 6.79943186 16.71468247 +H 2.39439733 5.04998489 17.54622971 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 48, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06378e-10,'m^2/(molecule*s)'), n=1.62466, Ea=(84.4048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01552, dn = +|- 0.00198417, dEa = +|- 0.0124962 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00540437 1.55811664 12.47634587 +Ir 2.73664987 1.58521071 12.43554968 +Ir 5.4907925 1.58572099 12.44396888 +Ir 1.37177421 3.9596398 12.43552958 +Ir 4.13116561 3.97311608 12.46981281 +Ir 6.84553184 3.96686805 12.47696559 +Ir 2.75900063 6.34239638 12.45838645 +Ir 5.47319104 6.33445468 12.47884316 +Ir 8.22771981 6.33215549 12.43767509 +Ir -0.00561437 0.01483058 14.8156927 +Ir 2.77223161 0.01913758 14.63441063 +Ir 5.46445999 -0.0031928 14.6461266 +Ir 1.38483193 2.39550453 14.64501063 +Ir 4.10726277 2.35503646 14.64372834 +Ir 6.84805703 2.37276793 14.64788564 +Ir 2.70872827 4.73928897 14.64386347 +Ir 5.48667374 4.73898502 14.79408581 +Ir 8.25235626 4.75586618 14.64850911 +N 5.51621577 4.92045781 16.86874551 +C 5.02659621 3.88618511 17.79630039 +H 5.11478651 4.24481308 18.8269511 +H 3.98286884 3.66514464 17.57590545 +H 5.60604758 2.96450933 17.68955014 +H 6.44360974 5.23031147 17.16018208 +C 4.09827465 7.16358869 16.83318599 +H 4.69432597 7.92891544 17.33781645 +H 3.14823411 6.98133073 17.34295092 +H 4.78282025 6.04803521 16.9723932 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 49, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.91902e-08,'m^2/(molecule*s)'), n=0.680619, Ea=(114.528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02097, dn = +|- 0.00267429, dEa = +|- 0.0168426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00818219 1.59745637 12.4438373 +Ir 2.74413121 1.58722185 12.43527117 +Ir 5.49555709 1.57611127 12.46415517 +Ir 1.36408865 3.96657579 12.4427878 +Ir 4.12268821 3.97174609 12.46374911 +Ir 6.83931341 3.97732885 12.4571712 +Ir 2.75165387 6.3357869 12.409462 +Ir 5.48245607 6.33563793 12.46443707 +Ir 8.24640141 6.33923397 12.45976784 +Ir 0.02462063 0.03991753 14.68392232 +Ir 2.78532727 0.02584558 14.64664224 +Ir 5.50337111 -0.00392488 14.75239365 +Ir 1.38017351 2.37866548 14.64495497 +Ir 4.11896723 2.35432308 14.65398611 +Ir 6.86004987 2.4151541 14.64934681 +Ir 2.7324101 4.72715579 14.6867718 +Ir 5.51787448 4.7512322 14.89290652 +Ir 8.20536575 4.74449049 14.64779973 +O 5.15596954 4.00081345 17.76518506 +C 5.22395911 5.0422088 16.88636364 +H 5.72927528 5.87605842 17.38683032 +H 3.9778521 5.6430319 16.75916419 +H 4.85799225 3.20271179 17.29286151 +N 3.03928836 6.18083568 16.0247771 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 50, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.64899e-08,'m^2/(molecule*s)'), n=0.465631, Ea=(103.71,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02682, dn = +|- 0.00341025, dEa = +|- 0.0214777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00148659 1.59613459 12.46991607 +Ir 2.75723621 1.60208865 12.4466805 +Ir 5.48695996 1.5828516 12.44594234 +Ir 1.38275062 3.96624719 12.43272639 +Ir 4.13291365 3.95555955 12.45284056 +Ir 6.87955434 3.96504088 12.49633893 +Ir 2.75159406 6.33970214 12.43456343 +Ir 5.48464715 6.34740438 12.45674921 +Ir 8.2296415 6.3385133 12.43289182 +Ir 0.01869351 0.02335085 14.82411967 +Ir 2.72568932 0.05031715 14.64637668 +Ir 5.48230879 -0.01439952 14.72003312 +Ir 1.42590459 2.35821187 14.64794055 +Ir 4.14089156 2.36569657 14.77278 +Ir 6.91779483 2.45671126 14.71886644 +Ir 2.76586454 4.69692217 14.71565088 +Ir 5.47752228 4.86104969 14.64362947 +Ir 8.22152758 4.78611946 14.75675866 +C 6.44806487 1.94907671 16.81309323 +C 5.30577988 2.71299998 16.40443489 +C 6.75756005 0.67457981 16.19223953 +H 7.0546435 2.29950419 17.64802547 +H 5.11047825 3.59837899 17.01452376 +O 9.94548052 5.73253145 17.29289534 +N 9.67367294 5.45530449 16.03236359 +H 10.64260758 6.72817037 17.07825017 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 51, +label = "OC[Pt] + OC#[Pt] <=> OC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.93404e-07,'m^2/(molecule*s)'), n=0.347723, Ea=(154.885,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02885, dn = +|- 0.00366379, dEa = +|- 0.0230745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01527079 1.59865343 12.46031305 +Ir 2.74509562 1.58583281 12.4419408 +Ir 5.49907001 1.59021948 12.45787994 +Ir 1.34601803 3.97087991 12.4607079 +Ir 4.1184664 3.95773791 12.43776325 +Ir 6.86671259 3.9611683 12.4501512 +Ir 2.73959915 6.34027882 12.44245448 +Ir 5.4937159 6.33935139 12.44084072 +Ir 8.23726924 6.31937467 12.47648763 +Ir 0.01058895 -0.00838228 14.64929966 +Ir 2.73051164 0.02270989 14.6491806 +Ir 5.51892408 0.0164315 14.64624512 +Ir 1.40743355 2.35286687 14.64554832 +Ir 4.11229657 2.37796957 14.64257254 +Ir 6.85432576 2.36710037 14.83110469 +Ir 2.77896449 4.760295 14.64150696 +Ir 5.47011427 4.76493377 14.63373544 +Ir 8.25907016 4.76737265 14.9205894 +O 7.2268227 1.37698282 17.67420192 +C 6.7960484 2.45197972 16.91347986 +H 7.52368256 3.42592751 17.08824476 +H 5.85100141 2.7952094 17.34629438 +H 7.97234365 0.95171645 17.21225719 +O 8.62161408 5.26005126 17.85418951 +C 8.25719125 4.72130677 16.7336067 +H 9.14815026 6.07608794 17.69266449 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 52, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25448e-08,'m^2/(molecule*s)'), n=0.72831, Ea=(179.397,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02639, dn = +|- 0.0033563, dEa = +|- 0.0211379 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00136728 1.55099235 12.4426769 +Ir 2.76505837 1.58360146 12.46950578 +Ir 5.4862641 1.57675444 12.44658449 +Ir 1.3727749 3.96291488 12.44210125 +Ir 4.10793652 3.96657833 12.45480521 +Ir 6.85008746 3.94574473 12.44848964 +Ir 2.73988689 6.33536115 12.41709207 +Ir 5.49253936 6.31679611 12.45674842 +Ir 8.24379121 6.34299129 12.45550357 +Ir 0.06811086 -0.01743078 14.69004994 +Ir 2.74094512 -0.0216275 14.65307115 +Ir 5.44681057 0.03890939 14.82662283 +Ir 1.35406686 2.37157042 14.64336597 +Ir 4.01032001 2.40283132 14.77326847 +Ir 6.95168275 2.400151 14.70745069 +Ir 2.66045485 4.76345433 14.7004244 +Ir 5.54067057 4.7203106 14.79564489 +Ir 8.20329803 4.75306591 14.64863898 +C 4.86700997 2.48455752 16.82082161 +C 4.73390194 3.84956892 16.43309287 +C 5.90656971 1.66952278 16.22305071 +H 4.29090106 2.10218794 17.66423342 +H 4.06261613 4.42768858 17.06350649 +N 11.09287438 6.38517618 16.02022194 +C 11.02978661 6.69788212 17.36259578 +H 11.97251105 6.69127853 17.91074261 +H 10.15927911 6.32444161 17.90195636 +H 10.6347362 8.03435922 17.10292971 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 53, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33932e-08,'m^2/(molecule*s)'), n=0.746484, Ea=(193.181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02813, dn = +|- 0.0035745, dEa = +|- 0.0225121 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.01626958 1.56268427 12.42279728 +Ir 2.74698105 1.57456032 12.43365397 +Ir 5.49164825 1.57860806 12.4449843 +Ir 1.3734192 3.96059026 12.44112687 +Ir 4.12929911 3.95952292 12.45511779 +Ir 6.85681904 3.9709265 12.42984866 +Ir 2.75218269 6.34772648 12.45124128 +Ir 5.47653669 6.35015773 12.49597101 +Ir 8.24251242 6.35934198 12.46716103 +Ir -0.04364325 0.02823433 14.81369776 +Ir 2.76755511 0.01386807 14.65971858 +Ir 5.51422469 -0.07352626 14.78754513 +Ir 1.39462514 2.3531332 14.64230841 +Ir 4.12240112 2.38463202 14.75067736 +Ir 6.94968443 2.49578799 14.62195394 +Ir 2.73093732 4.70349527 14.6246852 +Ir 5.50087049 4.75128857 14.79403175 +Ir 8.26049227 4.79748217 14.64698429 +C 5.92269179 2.53173488 17.33602563 +C 5.5475274 2.98725642 16.03265315 +H 6.73841256 3.07164426 17.81842333 +H 5.1094566 2.27119967 18.0193577 +H 6.44787498 1.31985639 16.97050888 +N 6.78010056 0.12932949 16.4004054 +C 6.86161736 -0.82564204 17.52056875 +H 7.69748086 -0.53903047 18.16810176 +H 5.93076634 -0.79184909 18.09643467 +H 7.02664931 -1.85450803 17.18560689 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 54, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15351e-13,'m^2/(molecule*s)'), n=1.46149, Ea=(146.175,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0363, dn = +|- 0.00459402, dEa = +|- 0.028933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00318712 1.57843323 12.43457727 +Ir 2.74490925 1.58564811 12.42653198 +Ir 5.49194249 1.57975968 12.44779582 +Ir 1.3715282 3.96366863 12.4273404 +Ir 4.14866665 3.98244904 12.47676958 +Ir 6.84972483 3.97008339 12.45713061 +Ir 2.74236584 6.33080639 12.42809029 +Ir 5.4849529 6.30905201 12.46819072 +Ir 8.24272489 6.33721022 12.45297359 +Ir 0.03040923 0.05630417 14.67099953 +Ir 2.7610876 0.01381209 14.64911212 +Ir 5.47643988 0.01071301 14.79530155 +Ir 1.3819902 2.37772828 14.64189788 +Ir 4.10078675 2.33282707 14.64742652 +Ir 6.87361359 2.38280295 14.63924663 +Ir 2.70852226 4.70398959 14.69453757 +Ir 5.53268114 4.71915834 14.97999444 +Ir 8.20988848 4.72665488 14.64002617 +N 5.27475066 4.79061974 16.82969657 +C 6.00989508 4.06627885 17.84224955 +H 7.09213793 4.11103532 17.67991622 +H 5.7666032 4.47689423 18.82887514 +H 5.71882213 3.0055633 17.8277875 +N 11.38128215 6.15838141 17.2482406 +C 10.9262153 6.25574549 16.01541498 +H 11.17830679 6.89464025 17.91757865 +H 12.40998872 5.51100502 17.24082236 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 55, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.72336e-11,'m^2/(molecule*s)'), n=0.429093, Ea=(92.4762,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03568, dn = +|- 0.00451648, dEa = +|- 0.0284447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00449637 1.59073698 12.45101064 +Ir 2.74438199 1.56280013 12.46419242 +Ir 5.49308089 1.59073242 12.45149361 +Ir 1.36846514 3.95444282 12.42745526 +Ir 4.11911276 3.95331816 12.4259729 +Ir 6.85995761 3.95970541 12.42680176 +Ir 2.74416788 6.3349174 12.4247859 +Ir 5.51895829 6.35164935 12.48149351 +Ir 8.20221202 6.3513766 12.4824682 +Ir -0.04142405 0.00313698 14.64871194 +Ir 2.74461676 0.02145723 14.86608324 +Ir 5.53035321 0.00300335 14.64870989 +Ir 1.39412205 2.37032449 14.6391686 +Ir 4.09281461 2.3696578 14.63892624 +Ir 6.86081515 2.35308538 14.80288473 +Ir 2.74482053 4.75983526 14.64099992 +Ir 5.41823507 4.73751717 14.67740077 +Ir 8.30226928 4.7363911 14.67599263 +N 6.86429385 4.49752893 17.19752033 +C 6.84715489 3.9673572 16.00025314 +H 6.91276239 3.9333195 18.03976786 +H 6.86249628 5.7312769 17.12816054 +O 2.74668225 -0.1875679 16.72967368 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 56, +label = "CC(O)=[Pt] + vacantX <=> C[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.99741e-14,'m^2/(molecule*s)'), n=1.56357, Ea=(129.082,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08038, dn = +|- 0.00996127, dEa = +|- 0.0627358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.0056989 1.5862748 12.4296082 +Ir 2.7354399 1.58518023 12.4276179 +Ir 5.48770665 1.59730374 12.44926277 +Ir 1.37136101 3.96286662 12.43518216 +Ir 4.11940116 3.95671942 12.45715518 +Ir 6.85729422 3.95606924 12.45801532 +Ir 2.75100512 6.34836292 12.44206459 +Ir 5.48774445 6.31972953 12.50071195 +Ir 8.22458406 6.34825646 12.44293284 +Ir -0.03551569 0.059029 14.64291426 +Ir 2.77515792 0.05898353 14.6420596 +Ir 5.4863804 -0.02823101 14.6535548 +Ir 1.36868094 2.39336719 14.64740818 +Ir 4.09312752 2.42533693 14.75247956 +Ir 6.87058243 2.42010869 14.76353682 +Ir 2.70791214 4.79701728 14.64773171 +Ir 5.48587533 4.80482175 14.76395559 +Ir 8.26341818 4.79544739 14.64778931 +O 5.44473673 2.31258228 17.37121854 +C 5.51481052 4.69510632 17.13168487 +C 5.47637251 2.98165641 16.16389309 +H 4.59711602 4.48326684 17.66867929 +H 6.413998 4.40824953 17.6655952 +H 5.56364785 5.76466248 16.9184718 +H 5.38880295 1.36328947 17.15120432 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 57, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.08103e-14,'m^2/(molecule*s)'), n=1.38572, Ea=(98.5812,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05863, dn = +|- 0.00734043, dEa = +|- 0.0462299 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00562049 1.58477277 12.43397699 +Ir 2.736849 1.58410751 12.43337295 +Ir 5.48756588 1.59481053 12.44767871 +Ir 1.37138476 3.95917845 12.43523802 +Ir 4.12061584 3.95288385 12.45948612 +Ir 6.85545458 3.95264223 12.45989216 +Ir 2.75057736 6.34447223 12.44466632 +Ir 5.48778136 6.31913472 12.49472075 +Ir 8.22495393 6.34441418 12.444851 +Ir -0.03341169 0.05156922 14.64212268 +Ir 2.7742943 0.05104167 14.64186145 +Ir 5.48726547 -0.03993406 14.64398001 +Ir 1.37063119 2.38454929 14.65053585 +Ir 4.10255026 2.41340505 14.76413523 +Ir 6.86725714 2.41071254 14.76652608 +Ir 2.71277119 4.78497862 14.64824536 +Ir 5.48734133 4.78252679 14.74235783 +Ir 8.2605511 4.78490157 14.64835667 +C 5.47645803 2.10668202 17.50472094 +C 5.49152691 4.65815105 17.08927012 +C 5.48358522 2.89435872 16.19493325 +H 4.59555299 2.34035207 18.10987788 +H 6.37293872 2.30594103 18.09905384 +H 5.45379428 1.04106395 17.2723595 +H 4.57759769 4.46204776 17.63967842 +H 5.50036129 5.72612091 16.84640416 +H 6.40108298 4.44844919 17.64200464 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 58, +label = "OCC#[Pt] + N=[Pt] <=> ON[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40321e-12,'m^2/(molecule*s)'), n=1.06061, Ea=(267.644,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00398, dn = +|- 0.00051221, dEa = +|- 0.00322588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00409838 1.58853633 12.45705254 +Ir 2.74779665 1.56190217 12.46483685 +Ir 5.49375522 1.58767146 12.45628687 +Ir 1.37449641 3.94688575 12.43571196 +Ir 4.12019286 3.95151437 12.43810509 +Ir 6.86054247 3.959154 12.42052075 +Ir 2.74517471 6.33371953 12.43001684 +Ir 5.51194025 6.33733095 12.47606533 +Ir 8.22218059 6.33428066 12.4631628 +Ir -0.03179199 0.00054377 14.65088363 +Ir 2.72978261 0.02734378 14.82260262 +Ir 5.51108868 0.00695683 14.65822924 +Ir 1.40038292 2.37026876 14.64106012 +Ir 4.09611649 2.36301063 14.64120076 +Ir 6.86598478 2.35548194 14.77506953 +Ir 2.74912073 4.7524409 14.65293901 +Ir 5.43383198 4.76297228 14.71022089 +Ir 8.2952925 4.75923455 14.68514052 +O 7.48038807 5.95477086 17.58655576 +C 6.96402032 4.2668186 17.36227603 +C 6.86553758 4.03309578 15.94700154 +H 7.8050324 3.81140635 17.8832046 +H 6.04562017 4.30521872 17.9442277 +H 8.33510549 5.93185457 17.0864535 +N 2.68056421 -0.00267761 16.86044603 +H 1.73144713 -0.12420799 17.22647138 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 59, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.61778e-10,'m^2/(molecule*s)'), n=1.75773, Ea=(317.215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11978, dn = +|- 0.0145752, dEa = +|- 0.0917944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00657919 1.56343688 12.50519001 +Ir 2.73698226 1.58397427 12.4321278 +Ir 5.49874269 1.59130325 12.44781866 +Ir 1.35829215 3.96249907 12.43321339 +Ir 4.11354778 3.95951724 12.42930114 +Ir 6.86528042 3.96253801 12.41931083 +Ir 2.77379731 6.35458669 12.48591793 +Ir 5.4779068 6.3418704 12.47818735 +Ir 8.23183346 6.32739128 12.43270151 +Ir 0.00228408 -0.00482335 14.87009347 +Ir 2.78520904 0.04749623 14.62974748 +Ir 5.45630786 0.00858886 14.6480689 +Ir 1.42662134 2.39271504 14.64252044 +Ir 4.0905118 2.36377244 14.64697728 +Ir 6.84606908 2.37665226 14.73350906 +Ir 2.7401005 4.72499364 14.6462021 +Ir 5.47185694 4.7143183 14.66845751 +Ir 8.26526993 4.78407403 14.76169949 +C 6.72948865 4.0179671 17.42706791 +C 5.37959429 5.85162847 17.64526504 +C 6.8868646 4.04819576 16.02894536 +H 5.98611926 3.35025837 17.85171885 +H 7.58176887 4.25131665 18.06117546 +H 6.17101154 6.31894215 17.08949265 +H 4.67951251 5.16113338 17.22188397 +H 5.2979144 6.07736504 18.70289425 +O 0.05736363 0.08138024 16.72789647 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 60, +label = "CC(O)[Pt] + [Pt]N=O <=> CC=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18884e-13,'m^2/(molecule*s)'), n=1.57203, Ea=(216.102,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05428, dn = +|- 0.00681032, dEa = +|- 0.0428912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00367286 1.58384398 12.44540821 +Ir 2.74197267 1.58396014 12.4438275 +Ir 5.48735544 1.5880611 12.432453 +Ir 1.37041553 3.9491409 12.4814853 +Ir 4.12727008 3.96907214 12.45829513 +Ir 6.84616481 3.96954027 12.46189823 +Ir 2.76587088 6.35131558 12.46474005 +Ir 5.48857769 6.32573354 12.44399626 +Ir 8.21522919 6.34826435 12.45908431 +Ir -0.0081337 -0.03573485 14.73868075 +Ir 2.74875652 -0.02393261 14.72685937 +Ir 5.48852453 0.01341623 14.64713945 +Ir 1.37383213 2.46784029 14.68069322 +Ir 4.13135308 2.35856297 14.63681788 +Ir 6.84641519 2.35755985 14.63163807 +Ir 2.72864387 4.77446144 14.63788023 +Ir 5.49079086 4.6885727 14.90659216 +Ir 8.22914225 4.77095973 14.64425547 +O 5.61481726 6.54817097 17.61554999 +C 6.13995168 3.89202012 17.82897925 +C 5.28312692 4.63896768 16.85287661 +H 5.83905997 2.83748128 17.76965797 +H 5.9570649 4.22471307 18.85423584 +H 7.20510356 3.93323618 17.59860064 +H 4.26992444 4.79351232 17.22169395 +H 6.57903916 6.5984591 17.75339708 +O 1.39240194 1.65401171 16.73993818 +N 1.39469061 0.43829797 16.26358056 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 61, +label = "OC[Pt] + O=C=C=[Pt] <=> OC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35654e-12,'m^2/(molecule*s)'), n=1.59431, Ea=(193.058,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0138, dn = +|- 0.00176631, dEa = +|- 0.0111242 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00027436 1.57229725 12.47013884 +Ir 2.74129942 1.58411838 12.4430584 +Ir 5.49278237 1.58633979 12.4419001 +Ir 1.37389147 3.962553 12.43750015 +Ir 4.12910241 3.96942518 12.45610758 +Ir 6.8448969 3.96785066 12.46795419 +Ir 2.78204981 6.35319982 12.4800967 +Ir 5.47628568 6.3404568 12.4667833 +Ir 8.23275294 6.33197044 12.43398829 +Ir -0.0186021 -0.0123561 14.81202596 +Ir 2.78002361 0.00474231 14.63630269 +Ir 5.45851433 -0.00177284 14.64485967 +Ir 1.38657607 2.39497388 14.64878968 +Ir 4.10864243 2.3565889 14.64949314 +Ir 6.84638813 2.37888864 14.64329783 +Ir 2.71804194 4.71818605 14.6462283 +Ir 5.50499318 4.72650579 14.82056428 +Ir 8.24990986 4.74893755 14.64480234 +O 5.18676442 3.73367326 17.67729279 +C 5.61796572 4.78015927 16.89925546 +H 6.57157116 5.11781904 17.31398111 +H 4.88530957 5.76623653 17.00720317 +H 4.38674167 3.34313308 17.28407463 +O -0.41710418 0.89112304 18.96743623 +C -0.20433009 0.47661422 17.88416145 +C 0.0654068 -0.0489543 16.71527343 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 62, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.34323e-07,'m^2/(molecule*s)'), n=0.808996, Ea=(201.106,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04248, dn = +|- 0.00535944, dEa = +|- 0.0337536 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.01540932 1.55988675 12.42612694 +Ir 2.74673725 1.5731135 12.43451804 +Ir 5.49236414 1.57623549 12.44642703 +Ir 1.37371873 3.95592156 12.44190826 +Ir 4.12872353 3.95620395 12.45388493 +Ir 6.85657766 3.96704518 12.43194595 +Ir 2.75325584 6.34382459 12.45182452 +Ir 5.47746881 6.34633475 12.49375949 +Ir 8.24346782 6.35548562 12.46729592 +Ir -0.04429949 0.01700043 14.81795923 +Ir 2.76367871 0.00321448 14.65847962 +Ir 5.51369738 -0.07866364 14.77830912 +Ir 1.39490014 2.34505379 14.64256405 +Ir 4.12136394 2.3692356 14.74618344 +Ir 6.94938364 2.48612462 14.63146432 +Ir 2.72858678 4.69486395 14.62555869 +Ir 5.49697636 4.75085076 14.7880434 +Ir 8.26149722 4.78894549 14.64465101 +C 5.95343442 2.53218649 17.26680294 +C 5.99580967 2.94037966 18.5427477 +C 5.52523831 3.032537 16.04008645 +H 6.45941738 1.28592135 16.93170951 +H 5.57965951 3.89811618 18.84611609 +H 6.43943533 2.329209 19.32038048 +N 6.77169285 0.11899715 16.40299939 +C 6.83071128 -0.83286565 17.52848567 +H 7.71357254 -0.60943274 18.13796819 +H 5.92992174 -0.71993518 18.14050551 +H 6.89626027 -1.873532 17.1960691 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 63, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.21248e-10,'m^2/(molecule*s)'), n=1.46035, Ea=(29.9467,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02429, dn = +|- 0.00309192, dEa = +|- 0.0194729 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00293831 1.56885369 12.4687678 +Ir 2.73873538 1.58113872 12.43597059 +Ir 5.49099369 1.58377117 12.44361929 +Ir 1.37234612 3.96000611 12.42874503 +Ir 4.12764204 3.97070353 12.46794478 +Ir 6.8450449 3.96766525 12.47167045 +Ir 2.75746703 6.34004115 12.46422033 +Ir 5.47492123 6.32712831 12.49928241 +Ir 8.22691502 6.33214918 12.43454123 +Ir -0.01085077 0.02979173 14.7433374 +Ir 2.78041871 0.01746613 14.63958412 +Ir 5.46845305 -0.00504609 14.64753221 +Ir 1.38870991 2.39298774 14.64369386 +Ir 4.10784829 2.35675705 14.64207796 +Ir 6.85452559 2.37332421 14.64232539 +Ir 2.71225301 4.73514755 14.6414375 +Ir 5.50058412 4.71755347 14.78275638 +Ir 8.25537616 4.75747088 14.64809457 +N 5.50412017 4.88602589 16.89569274 +C 4.92965597 3.83895311 17.76027339 +H 5.0383194 4.13738734 18.81004311 +H 3.86767775 3.72368975 17.53805932 +H 5.41561373 2.86880537 17.61946568 +H 6.47606974 5.02921452 17.16349399 +N 0.05880947 -0.05614089 16.85524987 +H -0.87884847 -0.08534165 17.24907554 +H 0.52582298 0.76527538 17.23258711 +H 0.72428108 -1.11901564 17.02489615 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 64, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01107e-08,'m^2/(molecule*s)'), n=1.61761, Ea=(235.327,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03037, dn = +|- 0.00385509, dEa = +|- 0.0242793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00040676 1.56181641 12.4730986 +Ir 2.74168207 1.58367084 12.4422375 +Ir 5.49338042 1.58798039 12.44310437 +Ir 1.3698849 3.96215678 12.43810344 +Ir 4.1334256 3.97511573 12.46434739 +Ir 6.85241644 3.96323098 12.45994242 +Ir 2.77475717 6.35290275 12.47670585 +Ir 5.47837002 6.33678153 12.47274304 +Ir 8.23159754 6.33093107 12.43250357 +Ir -0.02461938 -0.01165316 14.85205849 +Ir 2.78149218 0.01612798 14.63591978 +Ir 5.45364674 0.00069025 14.64765195 +Ir 1.38694087 2.39277586 14.64490006 +Ir 4.10581252 2.3579047 14.64986693 +Ir 6.84637604 2.37704976 14.64181509 +Ir 2.70694122 4.72076084 14.64499979 +Ir 5.4941057 4.72670465 14.79055087 +Ir 8.24590095 4.75361967 14.64575946 +C 6.31362655 3.42749078 18.8665548 +C 5.90937295 4.12078955 17.81660685 +C 5.50590712 4.81255694 16.80299955 +H 7.29075926 3.58335515 19.31300985 +H 5.67996509 2.67233237 19.321701 +H 4.9664569 5.910209 17.0362665 +N 0.10880277 -0.06587859 16.7430986 +H -0.79205533 -0.17966827 17.23267443 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 65, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92452e-13,'m^2/(molecule*s)'), n=1.26363, Ea=(92.1736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.063, dn = +|- 0.0078718, dEa = +|- 0.0495764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00151333 1.58660842 12.43682427 +Ir 2.76160231 1.58685356 12.46279462 +Ir 5.46265654 1.60171478 12.47599753 +Ir 1.36621865 3.95645133 12.45255447 +Ir 4.11960393 3.93369502 12.46307023 +Ir 6.85859601 3.96307499 12.43065598 +Ir 2.74535546 6.33574173 12.4299182 +Ir 5.49571951 6.33250219 12.42888525 +Ir 8.22873419 6.32569496 12.45418838 +Ir 0.00206626 -0.01562211 14.64514033 +Ir 2.72999896 0.01774455 14.64574375 +Ir 5.50101438 -0.04288704 14.64508604 +Ir 1.38305292 2.35489141 14.64849501 +Ir 4.09740985 2.34971971 14.93589517 +Ir 6.9042472 2.31623705 14.66917462 +Ir 2.72343706 4.77217133 14.64842372 +Ir 5.46333329 4.79381088 14.70584534 +Ir 8.24680112 4.75169118 14.80014573 +N 6.53159211 3.66943515 17.25802702 +C 6.81523027 4.06508172 16.04276864 +H 7.29246453 3.51747804 17.91595831 +H 5.38706408 3.03041124 17.25328787 +O 3.67978178 1.71599327 17.73063752 +N 4.36366585 2.42464097 16.78338458 +H 3.00536764 1.18809308 17.24566027 +""", +metal = "Ir", +facet = "111", +) +entry( +index = 66, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48868e-06,'m^2/(molecule*s)'), n=-0.0998139, Ea=(22.8698,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01329, dn = +|- 0.00170047, dEa = +|- 0.0107095 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00625817 1.58319516 12.44838257 +Ir 2.74419222 1.58312054 12.44815374 +Ir 5.49706851 1.59198802 12.4525769 +Ir 1.36583096 3.9558081 12.44882139 +Ir 4.12832423 3.96270578 12.45173505 +Ir 6.85725846 3.95744284 12.43923295 +Ir 2.74584745 6.33726034 12.44177696 +Ir 5.48551217 6.33251568 12.44614678 +Ir 8.22621761 6.33276078 12.44870685 +Ir -0.01119894 -0.00793708 14.65513474 +Ir 2.73564635 -0.00227459 14.64697941 +Ir 5.47751933 -0.01878318 14.65332206 +Ir 1.36812282 2.36669825 14.64654519 +Ir 4.05813599 2.34036119 14.657224 +Ir 6.85814206 2.33867224 14.79517971 +Ir 2.72457603 4.74873455 14.65355856 +Ir 5.45752912 4.76635565 14.78968819 +Ir 8.27611195 4.77561521 14.66521248 +O 6.23159563 3.56164883 17.46514728 +C 6.1777171 3.56432619 16.14692878 +H 5.8090166 4.36516157 17.82117987 +""", +metal = "Ir", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..d7b5fd28e8 --- /dev/null +++ b/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,1303 @@ +vacantX +1 X u0 p0 c0 + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +O=CC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +O=CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + diff --git a/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..fe7cb9d8ed --- /dev/null +++ b/input/kinetics/libraries/Incite_Ni111_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,10558 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ni111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ni111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ni111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points""" +entry( +index = 0, +label = "[Pt]CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.68248e-07,'m^2/(molecule*s)'), n=0.470666, Ea=(-912.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02413, dn = +|- 0.00307217, dEa = +|- 0.0193484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0142909 1.4582889 12.09459117 +Ni 2.50821268 1.45788352 12.05733321 +Ni 5.04158969 1.45983107 12.09545535 +Ni 1.26001243 3.6441049 12.07073107 +Ni 3.76989797 3.63639732 12.0664964 +Ni 6.25943223 3.63441224 12.1137306 +Ni 2.51454018 5.80485784 12.0735159 +Ni 5.01225846 5.80661185 12.08736705 +Ni 7.54330241 5.80707739 12.08069507 +Ni 0.04020203 0.10243562 14.16258194 +Ni 2.53940408 0.03360788 14.07005303 +Ni 5.00266805 0.03140891 14.17335593 +Ni 1.27822574 2.20232758 14.05484321 +Ni 3.73827753 2.15393695 14.0625004 +Ni 6.28591997 2.26234686 14.35421042 +Ni 2.46959636 4.29212636 14.1188141 +Ni 5.02292619 4.37485368 14.15402662 +Ni 7.52454662 4.38465706 14.06849273 +C 6.11378143 1.47858905 16.77998969 +C 6.37123669 2.89605818 16.28899782 +C 6.1815362 0.70150612 15.47670579 +H 5.12047042 1.37053759 17.22825188 +H 6.85836866 1.12396102 17.50294471 +H 5.59934772 3.62200304 16.52772393 +H 7.36894593 3.26732687 16.51705778 +O 3.66221243 4.90875323 15.43892577 +H 3.03324076 6.04629871 15.67986167 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 1, +label = "CC[Pt] + [Pt]NN=O <=> CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03409e-11,'m^2/(molecule*s)'), n=0.739992, Ea=(-1054.98,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03179, dn = +|- 0.0040322, dEa = +|- 0.0253947 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0014524 1.45097932 12.09683512 +Ni 2.49046536 1.4565606 12.08230631 +Ni 5.01796968 1.44719587 12.061874 +Ni 1.24682766 3.58742671 12.10519363 +Ni 3.77425613 3.63944205 12.09212061 +Ni 6.24994991 3.63829108 12.0863788 +Ni 2.51241489 5.79847826 12.07999625 +Ni 4.99862271 5.7971434 12.09858567 +Ni 7.52262891 5.7903877 12.04788035 +Ni -0.10512207 -0.00361239 14.14180039 +Ni 2.55544979 -0.0039816 14.02962926 +Ni 4.98053947 -0.00388434 14.06868959 +Ni 1.26418785 2.14906712 14.27611237 +Ni 3.76896798 2.18085112 14.06806781 +Ni 6.22973132 2.20727791 14.06723073 +Ni 2.48234737 4.33981857 14.06763145 +Ni 5.02694008 4.36526758 14.29940537 +Ni 7.53057594 4.35028874 14.07054957 +C 4.34576272 3.74270581 17.16334843 +C 5.26876337 4.40596182 16.16453632 +H 4.56491845 2.6696231 17.24945147 +H 3.28732493 3.83210371 16.90984789 +H 4.50544098 4.16484192 18.16554746 +H 6.29682936 4.45247936 16.54417373 +H 4.7813276 5.87572782 16.12389173 +O 1.00490744 2.22347902 17.15363311 +N 0.32240105 0.34567761 16.09047093 +N 0.9776674 1.59996635 16.0774989 +H -0.29678173 0.31013578 16.91075014 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 2, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99732e-14,'m^2/(molecule*s)'), n=1.63225, Ea=(-435.096,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03814, dn = +|- 0.00482247, dEa = +|- 0.0303718 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.01139225 1.44993133 12.0771253 +Ni 2.50750759 1.46092901 12.05515137 +Ni 5.03027904 1.44496521 12.06063292 +Ni 1.24918643 3.61335381 12.13067346 +Ni 3.77570598 3.64342036 12.08981265 +Ni 6.28005683 3.63190803 12.08371491 +Ni 2.52660413 5.80026829 12.07799286 +Ni 5.0222654 5.78770569 12.0688632 +Ni 7.54102153 5.79052881 12.07507477 +Ni -0.01335916 -0.00258769 14.13618583 +Ni 2.55934949 0.0461291 14.06165815 +Ni 5.04301091 -0.00842053 14.06436381 +Ni 1.2926587 2.19522868 14.23875364 +Ni 3.7984455 2.18985331 14.05441 +Ni 6.26332846 2.16411884 14.07519389 +Ni 2.52631525 4.36113046 14.09235582 +Ni 5.06370531 4.2983155 14.21312784 +Ni 7.52131903 4.32656535 14.17692903 +C 5.80249133 3.14834925 16.96926484 +C 6.06929663 4.19834842 15.89351574 +H 5.91459827 3.59601857 17.96557356 +H 4.79664217 2.73172047 16.89336312 +H 6.51734083 2.32008979 16.91280339 +H 7.08899759 4.62605612 16.07031293 +N 1.28476808 0.6345984 15.3322624 +C 1.44927505 0.15469289 16.61745323 +H 2.31031047 0.5454307 17.16906342 +H 0.54097659 0.08478973 17.22579058 +H 1.74300053 -1.10567951 16.39691845 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 3, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.52619e-06,'m^2/(molecule*s)'), n=-0.295824, Ea=(-492.334,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03586, dn = +|- 0.00453867, dEa = +|- 0.0285844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01119067 1.45705654 12.09374534 +Ni 2.50498249 1.43781636 12.05603153 +Ni 5.0436838 1.44016903 12.11296215 +Ni 1.27013413 3.62560289 12.06351321 +Ni 3.772301 3.62897648 12.08346159 +Ni 6.27819081 3.58419739 12.10799684 +Ni 2.52689194 5.80106896 12.06950494 +Ni 5.03710494 5.76304292 12.07529872 +Ni 7.54917223 5.80454006 12.07041977 +Ni 0.08550409 0.01926854 14.08073048 +Ni 2.50871298 -0.0120875 14.05644084 +Ni 4.96224152 -0.07232308 14.1895554 +Ni 1.28885353 2.20506855 14.0744984 +Ni 3.70544855 2.15497183 14.04247921 +Ni 6.25706351 2.23182938 14.54996494 +Ni 2.52066814 4.34512619 14.12659976 +Ni 5.03195195 4.32117196 14.18584924 +Ni 7.54296711 4.33841233 14.02645204 +O 5.97927942 4.29497481 16.84682565 +C 5.33170753 3.51815893 15.90841308 +H 4.48293329 3.07055808 16.43569417 +H 6.11866035 2.09365533 16.046224 +H 6.63408109 4.85846986 16.39501057 +C 5.69654284 -1.27939587 17.07789119 +C 5.7288323 -0.47385189 16.00226311 +C 6.38376535 0.54381875 15.36049146 +H 6.38455969 -1.10433486 17.90107802 +H 5.01902275 -2.11738993 17.17004827 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 4, +label = "C=C=C=[Pt] + N=[Pt] <=> N#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.57375e-07,'m^2/(molecule*s)'), n=0.626482, Ea=(-331.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02051, dn = +|- 0.0026155, dEa = +|- 0.0164723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00156839 1.44848202 12.07002798 +Ni 2.52270202 1.43916915 12.07329193 +Ni 5.04312398 1.44994957 12.08929007 +Ni 1.25531236 3.62814043 12.06779601 +Ni 3.76632074 3.62758239 12.06610943 +Ni 6.28590184 3.60006357 12.09096956 +Ni 2.51122167 5.80151824 12.06696718 +Ni 5.0346124 5.79284183 12.07247924 +Ni 7.51582024 5.8053829 12.1074714 +Ni 0.00354619 -0.04253609 14.10174976 +Ni 2.48203615 0.0156235 14.28543498 +Ni 5.00621793 -0.00338206 14.09434754 +Ni 1.30579778 2.21416826 14.10368924 +Ni 3.80942741 2.18673806 14.07993543 +Ni 6.2656089 2.18122247 14.26497053 +Ni 2.51551726 4.36071585 14.06639624 +Ni 5.03634254 4.3063435 14.07947311 +Ni 7.53323038 4.37187588 14.09232042 +C 5.75903529 2.43691961 18.57368487 +C 6.1198448 2.239874 17.30846701 +C 6.50488108 2.02431185 16.1053476 +H 5.99488656 3.35948411 19.09354909 +H 5.20524933 1.68447164 19.12556091 +N 1.12356635 0.81455086 15.26760218 +H 0.22810593 1.32905075 15.9902637 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 5, +label = "NC[Pt] + CC=[Pt] <=> NC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.76101e-14,'m^2/(molecule*s)'), n=1.44422, Ea=(-431.314,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02579, dn = +|- 0.00328083, dEa = +|- 0.0206626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01488662 1.46287538 12.09803995 +Ni 2.52759986 1.46103111 12.0845365 +Ni 5.02468261 1.46755325 12.11608936 +Ni 1.26172739 3.63010821 12.04475427 +Ni 3.78615693 3.63330947 12.07590479 +Ni 6.28362672 3.60800584 12.09743052 +Ni 2.52464648 5.81482147 12.05757276 +Ni 5.02324602 5.80306 12.08985691 +Ni 7.5559877 5.81541672 12.07792763 +Ni 0.04593831 -0.03050834 14.1193214 +Ni 2.5488434 0.01199056 14.06195369 +Ni 5.08413467 -0.01458653 14.14816329 +Ni 1.27607667 2.21557567 14.04380241 +Ni 3.69197277 2.1860205 14.18530569 +Ni 6.26402572 2.22224017 14.35200022 +Ni 2.50513987 4.36005182 14.02597206 +Ni 5.09077179 4.38590701 14.15259093 +Ni 7.5859273 4.3826332 14.05969796 +N 4.03038926 2.75470595 16.12888994 +C 5.33808429 3.35502284 15.75055369 +H 5.85318824 3.84463446 16.58546033 +H 6.13541407 2.06063974 15.89798487 +H 3.36822473 3.46895432 16.42181253 +H 4.07416491 2.0425859 16.85596321 +C 5.66793533 0.11051007 16.93314055 +C 6.32617882 0.58579488 15.61987205 +H 4.58335437 0.00744131 16.85412467 +H 6.05928689 -0.87947025 17.18387475 +H 5.90461436 0.77029715 17.78014465 +H 7.43909271 0.50019078 15.8391293 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 6, +label = "O=CC[Pt] + N=[Pt] <=> O=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48343e-05,'m^2/(molecule*s)'), n=-0.311892, Ea=(-452.242,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05169, dn = +|- 0.00649299, dEa = +|- 0.0408927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00877012 1.44906226 12.06916313 +Ni 2.50462703 1.43785433 12.07655197 +Ni 5.04139265 1.4410855 12.10168701 +Ni 1.24293122 3.62999994 12.07288613 +Ni 3.76563323 3.62199794 12.04978171 +Ni 6.28224905 3.62280404 12.09096982 +Ni 2.50788897 5.80902662 12.07336063 +Ni 5.02482742 5.80681212 12.08722015 +Ni 7.5330544 5.79460041 12.0865536 +Ni -0.00657219 0.00562532 14.07623272 +Ni 2.48794952 0.02277792 14.19455479 +Ni 5.0420309 -0.00073927 14.17745491 +Ni 1.27390405 2.15281346 14.06378214 +Ni 3.75231514 2.19878163 14.04891791 +Ni 6.29347965 2.17736274 14.1813131 +Ni 2.53178394 4.34610783 14.04949924 +Ni 4.95365621 4.36639797 14.06871574 +Ni 7.54879043 4.28647878 14.22316363 +O 5.1987789 2.67697459 17.42080202 +C 6.93800433 3.17429459 15.81912875 +C 5.63491273 3.31719263 16.47161626 +H 7.66383677 2.63291144 16.43229978 +H 7.31625704 4.65280329 15.83697098 +H 4.98537297 4.15613368 16.03608131 +N 7.52372917 5.94972145 15.46597337 +H 7.6667745 6.32212825 16.40930395 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 7, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.28983e-14,'m^2/(molecule*s)'), n=1.90613, Ea=(-431.55,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05214, dn = +|- 0.00654851, dEa = +|- 0.0412424 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 1.671e-05 1.45517698 12.07605337 +Ni 2.5052181 1.45908128 12.07032885 +Ni 5.02372632 1.44284458 12.06358304 +Ni 1.25084716 3.59646429 12.08862464 +Ni 3.7774751 3.63956773 12.0898609 +Ni 6.25566322 3.63761805 12.09119994 +Ni 2.51520803 5.79280698 12.06705071 +Ni 5.0191802 5.79408748 12.06944653 +Ni 7.53446293 5.79081306 12.06642275 +Ni -0.02737172 -0.00490559 14.11315529 +Ni 2.56274328 0.00898939 14.09803468 +Ni 5.03303618 -0.01604376 14.06665204 +Ni 1.25214457 2.13302747 14.27026872 +Ni 3.79977581 2.19220108 14.06953339 +Ni 6.24193949 2.19620127 14.08286023 +Ni 2.48603167 4.31433115 14.06936445 +Ni 5.01921796 4.33799811 14.31551872 +Ni 7.5496972 4.31491872 14.0728257 +C 4.15325999 4.16304433 17.18929243 +C 5.15722702 4.64093664 16.17323251 +H 4.27255983 3.08184496 17.34870361 +H 3.11834185 4.3284584 16.88067749 +H 4.31531715 4.65038296 18.159316 +H 6.18358367 4.66290747 16.56036371 +H 5.04075057 6.11835937 16.02269047 +N 1.26973742 0.55826787 15.28278073 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 8, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6167e-12,'m^2/(molecule*s)'), n=1.59869, Ea=(-479.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01482, dn = +|- 0.00189578, dEa = +|- 0.0119396 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01043011 1.42785508 12.14073115 +Ni 2.50395837 1.45097211 12.0506084 +Ni 5.04316411 1.45428188 12.08658589 +Ni 1.25327843 3.61975572 12.06483305 +Ni 3.77169555 3.63087451 12.0593399 +Ni 6.28245071 3.61218977 12.07235323 +Ni 2.53557096 5.80927435 12.09581652 +Ni 5.01095965 5.79600923 12.09769629 +Ni 7.54947068 5.79504472 12.06933898 +Ni 0.01545216 -0.0072302 14.30482884 +Ni 2.55388053 0.02807823 14.03007389 +Ni 5.04585494 0.00845404 14.08359763 +Ni 1.26637054 2.17412306 14.08183868 +Ni 3.73144247 2.15600031 14.05874949 +Ni 6.27311187 2.24301001 14.24370794 +Ni 2.49406822 4.33690442 14.05283164 +Ni 5.03512498 4.28858336 14.09829614 +Ni 7.56056431 4.36231686 14.09843806 +C 5.27143515 2.69850687 16.92274883 +C 5.81123705 3.60204528 15.8020221 +H 5.97256404 1.89287655 17.16055447 +H 4.30836352 2.24888141 16.66571509 +H 5.13819106 3.28721161 17.84122227 +H 6.74714878 4.06773555 16.16683924 +H 5.00831768 4.74421632 15.91833974 +O 0.97613817 0.36108599 17.0944464 +N 0.43358184 -0.60371781 16.151791 +H -0.38849768 -0.938925 16.66289067 +H 1.63834035 0.83609203 16.55915677 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 9, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1948e-10,'m^2/(molecule*s)'), n=0.110091, Ea=(-500.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01685, dn = +|- 0.00215297, dEa = +|- 0.0135593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00523061 1.42848051 12.12178577 +Ni 2.50298859 1.44838738 12.04854212 +Ni 5.03384685 1.44652462 12.08336015 +Ni 1.25393969 3.62636843 12.05245359 +Ni 3.76515539 3.62577028 12.05049005 +Ni 6.27585171 3.60557654 12.08139674 +Ni 2.53610954 5.81365229 12.11469923 +Ni 4.99485253 5.81083806 12.09659142 +Ni 7.53294461 5.80305224 12.05727661 +Ni -0.01424903 -0.01708289 14.50424308 +Ni 2.52068499 0.01048698 14.0375313 +Ni 5.00739835 -0.01566935 14.08666805 +Ni 1.2818089 2.20688113 14.04973809 +Ni 3.73818772 2.17975223 14.05165125 +Ni 6.26565875 2.22451003 14.16055991 +Ni 2.50566948 4.31990494 14.06116368 +Ni 5.00947987 4.35008853 14.03777753 +Ni 7.53243316 4.36540295 14.05390693 +C 4.45895756 5.08717328 17.29007 +C 4.51953132 6.43332308 16.59279704 +H 4.48949729 4.24699183 16.5930698 +H 3.56233851 4.98595117 17.90079333 +H 5.33319133 4.9897918 17.94639932 +H 5.47712663 6.58613029 16.07436339 +H 4.42652195 7.27434825 17.27962699 +O 5.59634672 -0.23537645 16.66335294 +O 6.3214392 1.84495569 16.15071154 +C 6.46358996 0.58971495 15.95865058 +H 4.99153837 0.35779284 17.14799974 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 10, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.73799e-10,'m^2/(molecule*s)'), n=1.46568, Ea=(-531.359,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02612, dn = +|- 0.00332165, dEa = +|- 0.0209197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00646543 1.44096012 12.06118181 +Ni 2.50328924 1.41785037 12.08076364 +Ni 5.0252304 1.44029184 12.06326117 +Ni 1.24079149 3.626922 12.08198518 +Ni 3.76791007 3.62846173 12.08211812 +Ni 6.26828785 3.6423545 12.05851071 +Ni 2.50843499 5.79315689 12.06969025 +Ni 5.01551565 5.79952337 12.10491379 +Ni 7.52500594 5.80082872 12.10919794 +Ni -0.02871486 -0.00749184 14.17357734 +Ni 2.49770809 0.00385344 14.25603383 +Ni 5.05133205 -0.00417249 14.18096196 +Ni 1.28925962 2.15711476 14.06017751 +Ni 3.71487812 2.14977142 14.05742724 +Ni 6.27251776 2.18224359 14.1160713 +Ni 2.49959171 4.30774541 14.07529596 +Ni 4.96421845 4.31378216 14.1540586 +Ni 7.56773264 4.3244382 14.15505962 +C 6.24690714 6.22128425 16.25163863 +C 6.25862443 4.91902888 15.69483209 +C 6.27416935 3.58678716 15.57219227 +H 5.32491362 6.56883061 16.71091784 +H 7.15654069 6.58183735 16.72539559 +O 6.28890069 1.13178309 16.60558312 +C 6.28632575 0.72893837 15.37822066 +H 6.27965888 2.24710478 16.47487328 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 11, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.68747e-12,'m^2/(molecule*s)'), n=0.965453, Ea=(-422.958,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02298, dn = +|- 0.00292752, dEa = +|- 0.0184375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00559519 1.43064109 12.09696284 +Ni 2.50956736 1.4318824 12.07193983 +Ni 5.03163008 1.44278208 12.07418694 +Ni 1.24786581 3.62213058 12.06873551 +Ni 3.7727652 3.62203082 12.08357329 +Ni 6.2664927 3.62276834 12.07828563 +Ni 2.52198645 5.79823864 12.08257815 +Ni 5.02075958 5.79321459 12.06840982 +Ni 7.53049059 5.79439615 12.09433826 +Ni 0.02197279 -0.03718165 14.17921919 +Ni 2.52203097 0.03145588 14.16453229 +Ni 5.05476139 0.00129923 14.08199361 +Ni 1.27365958 2.16998305 14.06546241 +Ni 3.74627685 2.13840273 14.06585089 +Ni 6.2782912 2.16991871 14.13639204 +Ni 2.47702657 4.3221309 14.07084288 +Ni 4.96494531 4.28849185 14.19858091 +Ni 7.54742495 4.28934447 14.12657533 +C 5.78907246 3.2082116 16.90719603 +C 6.19695016 4.00712222 15.68083293 +H 5.94776921 3.77068087 17.83419145 +H 4.75014822 2.87937855 16.86361238 +H 6.41637548 2.31220646 16.96522841 +H 7.13983027 4.56110051 15.92748363 +N 5.24172845 5.68811612 15.50282198 +C 4.91730267 6.11628503 16.86816763 +H 5.81450329 6.12028188 17.50027699 +H 4.52477318 7.1354173 16.83995872 +H 4.16222576 5.46904898 17.32460863 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 12, +label = "O=CC[Pt] + OC=[Pt] <=> O=CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12233e-07,'m^2/(molecule*s)'), n=0.189935, Ea=(-485.819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02632, dn = +|- 0.00334733, dEa = +|- 0.0210814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.006056 1.44133345 12.08042044 +Ni 2.51091586 1.45385859 12.04802542 +Ni 5.03774997 1.44940617 12.07429556 +Ni 1.25671442 3.62640744 12.069453 +Ni 3.78568981 3.64131154 12.10245361 +Ni 6.25510565 3.63766733 12.10057933 +Ni 2.52554412 5.80270041 12.0684868 +Ni 5.01789188 5.7859914 12.0936064 +Ni 7.54425742 5.77807559 12.07326776 +Ni 0.02823229 -0.01377857 14.15387841 +Ni 2.57141803 0.03453729 14.03426912 +Ni 5.03625723 -0.00399914 14.06223226 +Ni 1.28512006 2.1514097 14.05758081 +Ni 3.75017991 2.15389152 14.06133371 +Ni 6.28914891 2.17084654 14.12970287 +Ni 2.48055765 4.32959318 14.06564018 +Ni 5.00033935 4.38203449 14.43467726 +Ni 7.54845325 4.32418709 14.13355941 +O 6.8175827 1.76584771 17.30015959 +C 6.31893117 3.45964196 15.66432113 +C 5.98886249 2.34149401 16.57465924 +H 7.18552705 4.03512089 16.07345069 +H 5.18397829 4.51861552 15.9932463 +H 4.92052797 2.05587289 16.60902127 +O 3.26959662 5.45732084 16.67763433 +C 4.35603199 5.7113627 15.84491806 +H 5.07572912 6.37209186 16.34837845 +H 3.14390463 6.24952539 17.24390821 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 13, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000110963,'m^2/(molecule*s)'), n=-0.928594, Ea=(-241.482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01165, dn = +|- 0.00149191, dEa = +|- 0.00939603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01418484 1.46172053 12.09008959 +Ni 2.5043724 1.42698859 12.08341807 +Ni 5.0320624 1.46137325 12.09074314 +Ni 1.25763277 3.62004202 12.07240395 +Ni 3.7622772 3.62128089 12.0721395 +Ni 6.27329564 3.63104775 12.05962135 +Ni 2.51282943 5.79752075 12.07169572 +Ni 5.01456378 5.79949036 12.08070237 +Ni 7.53461145 5.79836846 12.08053127 +Ni -0.03605367 0.04414612 14.09063941 +Ni 2.50524418 -0.03912168 14.1609081 +Ni 5.04788391 0.03752847 14.0892007 +Ni 1.27146174 2.14787614 14.08337107 +Ni 3.72667108 2.14641218 14.08215184 +Ni 6.26063859 2.23999088 14.18690101 +Ni 2.50543207 4.35199826 14.07753352 +Ni 4.90866826 4.35840539 14.13131219 +Ni 7.62298267 4.35334749 14.12796902 +N 6.26782837 4.35334813 15.32298736 +C 6.26761763 4.38849212 16.78412037 +H 7.23234868 4.05563834 17.17723324 +H 6.08247262 5.40898442 17.13572959 +H 5.479058 3.74141102 17.17949015 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 14, +label = "O=CC[Pt] + O=CO[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.42974e-14,'m^2/(molecule*s)'), n=1.50371, Ea=(-568.982,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03322, dn = +|- 0.00420994, dEa = +|- 0.0265141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01192886 1.44585828 12.09555596 +Ni 2.51406719 1.45186125 12.09652746 +Ni 5.01140418 1.44108816 12.07214933 +Ni 1.25516353 3.6225822 12.05097694 +Ni 3.76040649 3.62394856 12.05991758 +Ni 6.26251248 3.61006392 12.06695194 +Ni 2.5113 5.81101234 12.10024155 +Ni 5.0135114 5.81923194 12.14452381 +Ni 7.50767272 5.79679111 12.05888106 +Ni -0.00113653 -0.00196763 14.21599305 +Ni 2.51445231 -0.01525505 14.1833637 +Ni 4.99606584 -0.09587541 14.07102882 +Ni 1.23828479 2.17839145 14.05688777 +Ni 3.75590646 2.24517308 14.15305502 +Ni 6.23564246 2.18150276 14.12948286 +Ni 2.49365759 4.32501387 14.06026771 +Ni 5.01038033 4.36758941 14.07792493 +Ni 7.5267959 4.28629689 14.03424014 +O 3.84775945 0.19257294 15.73528231 +C 5.13580691 2.25144383 15.80357294 +C 3.97160387 1.48827202 16.09858445 +H 5.16793785 3.17992903 16.37709824 +H 6.26190697 1.32825965 16.07581079 +H 3.23879251 1.8289056 16.83390423 +O 7.06501972 0.43677813 16.24013943 +O 7.22861747 -1.5950156 17.21794165 +C 6.82814151 -0.44715471 17.2195232 +H 6.22572596 -0.02113771 18.03919136 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 15, +label = "O=CC[Pt] + C#[Pt] <=> O=CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40082e-07,'m^2/(molecule*s)'), n=0.490779, Ea=(-475.499,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04024, dn = +|- 0.00508251, dEa = +|- 0.0320095 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00730328 1.45372712 12.09703859 +Ni 2.52237299 1.45781 12.08577623 +Ni 5.02804991 1.44986499 12.06708052 +Ni 1.25450737 3.62427423 12.05761538 +Ni 3.77949975 3.6318257 12.09046343 +Ni 6.25989398 3.63355204 12.09901962 +Ni 2.52189774 5.80512339 12.06949635 +Ni 5.01950369 5.79645913 12.07908902 +Ni 7.52681248 5.80473446 12.06602155 +Ni 0.00756263 0.01030561 14.17247958 +Ni 2.53499683 0.0192599 14.14266827 +Ni 5.03671778 -0.02563772 14.0808204 +Ni 1.27093944 2.20302567 14.06940651 +Ni 3.7950332 2.14508127 14.12962424 +Ni 6.29281015 2.13794929 14.14068896 +Ni 2.4792499 4.35527245 14.06030003 +Ni 5.02209587 4.34337058 14.31179588 +Ni 7.58222774 4.35827538 14.06102058 +O 3.98826016 1.69782983 17.48372074 +C 4.93691338 2.8455448 15.61108128 +C 3.91144731 2.61455402 16.67349436 +H 5.91693328 2.4716809 16.01053514 +H 5.0765611 4.50345002 15.83179809 +H 3.06831249 3.33483838 16.69122435 +C 5.05758547 5.9238528 15.39257907 +H 5.09278627 6.23247482 16.44325397 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 16, +label = "OC[Pt] + C=C=[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75995e-07,'m^2/(molecule*s)'), n=-0.297582, Ea=(-476.927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03355, dn = +|- 0.00425163, dEa = +|- 0.0267766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00369402 1.4469738 12.06719835 +Ni 2.50643783 1.43819384 12.07954955 +Ni 5.04130028 1.43947194 12.08389653 +Ni 1.2389784 3.62698267 12.09898518 +Ni 3.76542045 3.62187839 12.04739368 +Ni 6.29247555 3.62148698 12.09333606 +Ni 2.51256538 5.80094454 12.06473584 +Ni 5.03553853 5.80923704 12.07811516 +Ni 7.53795674 5.78200189 12.09959264 +Ni -0.01033721 -0.01416622 14.06298489 +Ni 2.46875772 0.01580621 14.18501731 +Ni 5.0595621 0.00707323 14.15716807 +Ni 1.28313005 2.14289396 14.07016003 +Ni 3.78573781 2.20485489 14.04187108 +Ni 6.29132601 2.17147064 14.18033605 +Ni 2.5510225 4.34121367 14.06423995 +Ni 4.96997754 4.35651196 14.03977279 +Ni 7.522176 4.30928772 14.34745719 +O 8.00182777 2.39003891 16.47995501 +C 6.9455653 3.03710229 15.76888976 +H 6.1232979 3.27032011 16.45877251 +H 7.50602683 4.49924303 15.86926339 +H 7.61091312 1.75543997 17.10228518 +C 2.9343093 0.02549628 16.28525742 +C 3.8406447 -0.58861884 15.41694606 +H 3.11300586 1.03621128 16.63991315 +H 2.22609576 -0.55273783 16.87670197 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 17, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.64688e-13,'m^2/(molecule*s)'), n=1.26233, Ea=(-301.735,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08668, dn = +|- 0.0107104, dEa = +|- 0.0674538 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00767463 1.4308218 12.1183367 +Ni 2.51742818 1.4482036 12.06196242 +Ni 5.04369354 1.45323884 12.07548169 +Ni 1.26405052 3.62153158 12.07090517 +Ni 3.7776882 3.62770194 12.06924117 +Ni 6.29186483 3.6150206 12.05350972 +Ni 2.53794226 5.80346312 12.09408577 +Ni 5.01113547 5.80374617 12.10965957 +Ni 7.54323175 5.79107107 12.06462129 +Ni 0.00161274 0.00141841 14.36726549 +Ni 2.55367506 0.02076387 14.06157604 +Ni 5.03657409 -0.00027666 14.0599789 +Ni 1.31794726 2.16878262 14.07995013 +Ni 3.77606519 2.16124584 14.0783829 +Ni 6.31064823 2.16779779 14.1997635 +Ni 2.53741747 4.3420981 14.0791314 +Ni 5.06223771 4.32001153 14.11567279 +Ni 7.58288655 4.36443241 14.154868 +C 6.27538161 3.75546245 16.76821233 +C 4.8729346 5.42358987 17.02759223 +C 6.34410125 3.66314751 15.36500691 +H 5.71398056 3.00433322 17.32020256 +H 7.10488445 4.20132198 17.31497329 +H 5.65063909 5.9150504 16.47059034 +H 4.22490209 4.67875145 16.61286272 +H 4.8081791 5.6203965 18.09346926 +O -1.35853295 0.13456992 16.93670605 +C -0.19146614 0.31431764 16.24203459 +H 0.33534673 1.14499403 16.71859605 +H -1.92309735 -0.49113561 16.4414034 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 18, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62875e-06,'m^2/(molecule*s)'), n=0.0508521, Ea=(-470.173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03617, dn = +|- 0.00457789, dEa = +|- 0.0288315 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01985928 1.45680506 12.10948049 +Ni 2.5075464 1.44926048 12.05317132 +Ni 5.04237379 1.45748482 12.11850711 +Ni 1.25569105 3.62775425 12.04523714 +Ni 3.77209193 3.63489939 12.05947873 +Ni 6.27311584 3.59310806 12.10567435 +Ni 2.51631102 5.81437623 12.09369759 +Ni 5.00627607 5.8013406 12.08133808 +Ni 7.53848599 5.80514837 12.06824949 +Ni 0.02837996 0.0051937 14.1526115 +Ni 2.51110765 0.00598264 14.0487479 +Ni 4.96931161 -0.0106871 14.13434824 +Ni 1.28499314 2.21466899 14.04923857 +Ni 3.72656986 2.1950365 14.05738156 +Ni 6.25709944 2.16871458 14.43915359 +Ni 2.49755549 4.33473143 14.04948444 +Ni 5.01394925 4.35958178 14.08802365 +Ni 7.54483189 4.35736041 14.03849546 +O 4.05344396 3.29924802 17.22400785 +C 6.33722602 2.74377246 16.68551998 +C 5.10765901 3.55741723 16.65843014 +H 7.24982257 3.30216376 16.48034446 +H 6.42287471 2.1778892 17.61135808 +H 5.21935473 4.53867617 16.09444892 +O 5.23430412 0.31720829 16.35783389 +O 7.51266821 0.35113187 16.19074586 +C 6.42320517 0.91865731 15.87456504 +H 5.51449966 -0.47760344 16.853973 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 19, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42533e-16,'m^2/(molecule*s)'), n=2.74395, Ea=(-987.452,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01466, dn = +|- 0.00187468, dEa = +|- 0.0118067 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00054922 1.45508215 12.09311188 +Ni 2.5146406 1.45648249 12.08375126 +Ni 5.01758782 1.46642056 12.06344155 +Ni 1.27159918 3.63738749 12.09537175 +Ni 3.75629242 3.63977317 12.1080386 +Ni 6.26990265 3.62297819 12.07755707 +Ni 2.51163758 5.80345638 12.05306008 +Ni 5.01435432 5.78858712 12.07096355 +Ni 7.51285388 5.79789482 12.05246615 +Ni 0.0139057 -0.00268973 14.10848623 +Ni 2.47555282 0.00147958 14.06985268 +Ni 4.94052706 0.00222049 14.03610394 +Ni 1.27801447 2.19269143 14.09700876 +Ni 3.75147336 2.21116675 14.20205743 +Ni 6.31729374 2.1964456 14.16111548 +Ni 2.4882873 4.3939627 14.26630264 +Ni 5.05633273 4.29214717 14.19871537 +Ni 7.53231741 4.35659258 14.07719524 +C 4.87736464 3.28362432 16.8876061 +C 5.06186034 2.77283922 15.47134549 +H 4.579985 4.33470016 16.92322106 +H 4.09540283 2.70281501 17.39287521 +H 5.80600433 3.16445589 17.4572253 +N 9.58550176 6.6702716 16.33664149 +C 10.0217649 5.93336922 15.34385662 +H 8.98301327 6.25141482 17.04749659 +H 9.3554083 7.96473387 15.85021959 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 20, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56796e-16,'m^2/(molecule*s)'), n=2.46492, Ea=(-1016.55,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01704, dn = +|- 0.00217725, dEa = +|- 0.0137122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00841469 1.45555204 12.06260425 +Ni 2.51450898 1.44310199 12.05812103 +Ni 5.03871067 1.45047062 12.09423257 +Ni 1.24683968 3.65108262 12.06551974 +Ni 3.76601324 3.63620308 12.07333146 +Ni 6.28429012 3.62147836 12.09404818 +Ni 2.51034742 5.8091696 12.06324053 +Ni 5.02540966 5.80023574 12.07762261 +Ni 7.51862315 5.80144705 12.12499035 +Ni -0.00218964 0.00433005 14.11006824 +Ni 2.49798641 0.03353823 14.25470847 +Ni 5.02643124 0.00900674 14.09504285 +Ni 1.29499657 2.20051755 14.04412076 +Ni 3.77859275 2.18401425 14.06578564 +Ni 6.25698247 2.21682212 14.21935452 +Ni 2.51228215 4.37562249 14.05966021 +Ni 5.01171898 4.33323545 14.11279292 +Ni 7.48670363 4.36796702 14.1960466 +C 5.55786638 3.59199538 16.91714834 +C 6.60704301 3.26141465 15.85047271 +H 5.27735112 4.65026694 16.93866456 +H 4.64593684 3.00415402 16.79266535 +H 5.96660958 3.3508871 17.90955815 +H 7.51766555 3.88781017 16.05843141 +N 0.76359134 1.2424014 16.51888313 +C 1.19019606 0.79369748 15.366089 +H 1.40141762 1.362144 17.30308944 +H -0.14205403 2.08699059 16.3126476 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 21, +label = "O=CC[Pt] + [Pt]C=N <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82951e-07,'m^2/(molecule*s)'), n=0.442422, Ea=(-482.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02218, dn = +|- 0.0028268, dEa = +|- 0.0178031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01030137 1.45864688 12.07979457 +Ni 2.51107427 1.43900476 12.10332507 +Ni 5.02230942 1.45870673 12.04923149 +Ni 1.23194571 3.63270078 12.08585996 +Ni 3.778735 3.63263645 12.08311235 +Ni 6.27026937 3.64020505 12.11256343 +Ni 2.51855213 5.80008483 12.04517568 +Ni 5.02275663 5.78568371 12.09657918 +Ni 7.51900919 5.80071986 12.06764938 +Ni -0.00663452 0.01341841 14.06388029 +Ni 2.49762471 0.02044884 14.183008 +Ni 5.0748228 -0.00072285 14.01798038 +Ni 1.25668913 2.19316314 14.06517138 +Ni 3.77178322 2.14997705 14.09939183 +Ni 6.29697286 2.13857208 14.12315067 +Ni 2.49718346 4.35772337 14.04666106 +Ni 4.94298537 4.34938812 14.30917648 +Ni 7.61463986 4.37277048 14.19286463 +O 4.01980825 1.33146154 17.27074377 +C 4.95990011 2.74718661 15.58067517 +C 3.94701743 2.36396036 16.58675632 +H 5.96865434 2.36885774 15.93275393 +H 5.1789312 4.22259037 15.90442551 +H 3.12435293 3.08598034 16.74158318 +N 7.03396873 5.44930188 15.7244451 +C 5.67435235 5.50709514 15.79517166 +H 5.20228811 6.04399167 16.61990936 +H 7.54479804 6.00404722 16.41923864 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 22, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14862e-10,'m^2/(molecule*s)'), n=1.2123, Ea=(-1023.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0453, dn = +|- 0.0057075, dEa = +|- 0.0359457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00766875 1.45930965 12.07654078 +Ni 2.51237693 1.44665634 12.063924 +Ni 5.04278985 1.45836771 12.09901325 +Ni 1.25666681 3.63561646 12.0600075 +Ni 3.76593285 3.63404235 12.06163539 +Ni 6.28283515 3.61251466 12.09798224 +Ni 2.5116814 5.80749728 12.06432732 +Ni 5.02683342 5.80437795 12.07105727 +Ni 7.52252814 5.81257688 12.09836537 +Ni -0.00130938 0.00722642 14.10976201 +Ni 2.52035839 0.0207724 14.23863677 +Ni 5.03302145 0.01399008 14.09137187 +Ni 1.28792141 2.19033545 14.08790314 +Ni 3.78348018 2.19752144 14.06112601 +Ni 6.26940215 2.234641 14.29139861 +Ni 2.51433622 4.36909248 14.0661827 +Ni 5.00660072 4.35220377 14.07150448 +Ni 7.54485033 4.37680595 14.08858881 +N 5.42487716 3.22337953 16.90384445 +C 6.53959445 2.92838043 16.16151533 +H 5.28370757 4.14569629 17.29768465 +H 4.57933126 2.69035499 16.7543201 +H 7.30173335 3.69921541 16.3546038 +N 0.79612212 1.01634324 16.5868782 +C 1.2187958 0.7277471 15.37979171 +H 1.45368374 1.16986844 17.34797864 +H -0.20109786 1.79234662 16.48995364 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 23, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.31824e-11,'m^2/(molecule*s)'), n=1.65667, Ea=(-461.616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01771, dn = +|- 0.00226147, dEa = +|- 0.0142427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00300587 1.43684676 12.08665302 +Ni 2.52810908 1.46282096 12.09156652 +Ni 5.01540809 1.43975725 12.0956322 +Ni 1.24836637 3.60836566 12.04636691 +Ni 3.7786526 3.62873645 12.08409856 +Ni 6.26896333 3.62327664 12.07370774 +Ni 2.50918846 5.8004687 12.05459665 +Ni 5.01303026 5.79517187 12.10578932 +Ni 7.52924021 5.80662395 12.07498155 +Ni -0.04135064 0.00177491 14.16893978 +Ni 2.49449177 0.03294019 14.072614 +Ni 4.96203548 -0.00660818 14.19108635 +Ni 1.24117977 2.1518404 14.08846571 +Ni 3.76139001 2.20820284 14.21825093 +Ni 6.28532138 2.18190237 14.10242004 +Ni 2.45877079 4.31190425 14.05157339 +Ni 5.1106567 4.37194981 14.1693388 +Ni 7.54625401 4.32574824 14.0525185 +N 4.70701855 4.18173119 16.1667993 +C 4.77289757 2.92462315 15.67252122 +H 5.35616599 4.40533719 16.9231254 +H 3.56888499 4.97407974 15.97732679 +H 5.38270385 2.22054866 16.26013251 +C 8.2199343 6.12997285 17.21281662 +C 8.90483379 6.01981124 16.06287379 +C 10.07953891 5.60406831 15.47660157 +H 7.23051673 6.56908845 17.2527168 +H 8.66069992 5.79004613 18.14695114 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 24, +label = "O=CC[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6943e-05,'m^2/(molecule*s)'), n=-0.30389, Ea=(-266.82,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08214, dn = +|- 0.0101703, dEa = +|- 0.064052 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0155576 1.44346574 12.08854893 +Ni 2.50491247 1.43343838 12.07685979 +Ni 5.03547681 1.44994763 12.09002148 +Ni 1.25428492 3.61084132 12.06257619 +Ni 3.78532115 3.62878898 12.09632298 +Ni 6.26736489 3.61067025 12.08907885 +Ni 2.51085202 5.79116289 12.06880158 +Ni 5.01631263 5.7880845 12.08367314 +Ni 7.52311956 5.79535121 12.07461955 +Ni -0.01452242 -0.00322163 14.07827648 +Ni 2.49804742 -0.01557791 14.12623313 +Ni 5.02288977 -0.0094756 14.08230351 +Ni 1.25233706 2.15332063 14.07323917 +Ni 3.73459884 2.13482382 14.06671399 +Ni 6.27927515 2.16243548 14.24085657 +Ni 2.48989869 4.33582786 14.07343615 +Ni 5.01345887 4.34422689 14.21728744 +Ni 7.56865107 4.35157337 14.05378781 +O 4.07181407 3.77014882 16.84462043 +C 6.18854305 2.75315394 16.15954323 +C 5.06180018 3.69265973 16.15206248 +H 7.1354774 3.24963511 16.38622622 +H 6.00611688 1.89801082 16.81503812 +H 5.53823792 5.01159088 15.53734924 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 25, +label = "CC#[Pt] + OC#[Pt] <=> CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.1541e-16,'m^2/(molecule*s)'), n=2.52312, Ea=(-442.931,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172319, dEa = +|- 0.0108526 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00483109 1.44798385 12.08509647 +Ni 2.50761534 1.45232825 12.08162201 +Ni 5.02510715 1.45410035 12.07523758 +Ni 1.25879154 3.6223421 12.06705391 +Ni 3.76884835 3.62432963 12.07903857 +Ni 6.28004989 3.6196929 12.08115725 +Ni 2.52647277 5.80734644 12.07939064 +Ni 5.02028654 5.7836566 12.08346886 +Ni 7.51772209 5.80818415 12.07884551 +Ni 0.00531607 0.01436585 14.17509991 +Ni 2.53287741 0.02216173 14.16816155 +Ni 5.03676801 -0.02070195 14.07756884 +Ni 1.26544658 2.20539764 14.08566599 +Ni 3.77990477 2.16778621 14.18621258 +Ni 6.28135698 2.16516316 14.19582571 +Ni 2.48440961 4.35726675 14.07286653 +Ni 5.03607232 4.29107852 14.23144288 +Ni 7.58265174 4.36080781 14.07257932 +C 5.02795133 2.26852638 16.90793664 +C 5.02002152 2.75790558 15.47403925 +H 4.14461075 2.62751358 17.45034301 +H 5.02864077 1.17711945 16.94901807 +H 5.91539468 2.63020295 17.4417455 +O 5.03988522 5.42037676 16.54554379 +C 5.04585596 5.92684623 15.37102567 +H 5.02564213 4.25495101 16.05102462 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 26, +label = "O=CC[Pt] + CC=[Pt] <=> O=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97497e-10,'m^2/(molecule*s)'), n=0.393564, Ea=(-466.416,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04133, dn = +|- 0.00521806, dEa = +|- 0.0328632 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00107134 1.44680357 12.07855756 +Ni 2.52018634 1.45158792 12.06304612 +Ni 5.04274552 1.45293744 12.07098468 +Ni 1.26377354 3.63801887 12.05721561 +Ni 3.79109872 3.64269943 12.0880627 +Ni 6.26976281 3.63305063 12.08369314 +Ni 2.52646349 5.81364426 12.07353738 +Ni 5.01967262 5.79707758 12.08670927 +Ni 7.53152626 5.80226661 12.09432845 +Ni 0.0262525 0.00844881 14.16893076 +Ni 2.52823954 0.06248396 14.11852626 +Ni 5.04361772 0.00929628 14.07099566 +Ni 1.28851407 2.20269711 14.05237276 +Ni 3.76595265 2.17211145 14.0550938 +Ni 6.29684814 2.172925 14.13861525 +Ni 2.50691168 4.35468788 14.05590952 +Ni 5.01764581 4.36225723 14.29571173 +Ni 7.58176693 4.34373288 14.10270671 +O 6.59143332 2.4005503 17.75894987 +C 6.27707482 3.4491546 15.63649431 +C 5.85407348 2.63797647 16.80693573 +H 7.18833129 4.02106061 15.96703128 +H 5.36413115 4.60451979 15.83317457 +H 4.81363317 2.25819289 16.77501492 +C 4.11735613 5.95671208 17.01036485 +C 4.87420068 5.90707943 15.67513049 +H 3.97601293 6.99434556 17.31451718 +H 3.14021152 5.47778311 16.93904023 +H 4.69154342 5.46026047 17.80220885 +H 5.88769894 6.3662773 15.90923026 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 27, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22949e-10,'m^2/(molecule*s)'), n=1.53689, Ea=(-1030.65,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01696, dn = +|- 0.00216646, dEa = +|- 0.0136443 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00780041 1.44078921 12.0722477 +Ni 2.52034662 1.44633812 12.07312362 +Ni 5.0207806 1.44077655 12.06316789 +Ni 1.25421704 3.62343138 12.07217089 +Ni 3.77476092 3.63154883 12.07368809 +Ni 6.26973359 3.62428333 12.07796605 +Ni 2.52118931 5.80202617 12.07918045 +Ni 5.01355151 5.79954017 12.11120987 +Ni 7.52863114 5.79993443 12.07880631 +Ni 0.03069381 -0.00504817 14.2404498 +Ni 2.51765964 -1.132e-05 14.08055823 +Ni 5.00462528 -0.05296752 14.17494142 +Ni 1.29299539 2.18479566 14.07014347 +Ni 3.76524746 2.20173074 14.14949831 +Ni 6.27950134 2.152865 14.14675821 +Ni 2.48927714 4.31492968 14.08862599 +Ni 5.01435125 4.37648252 14.2125986 +Ni 7.54327423 4.34890778 14.07161538 +N 5.22481727 2.47873229 16.59485581 +C 5.01328764 2.98477915 15.41729397 +H 5.04026013 2.96884714 17.4639118 +H 5.79558715 1.36667804 16.32470884 +N 6.24565177 0.649388 15.28995692 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 28, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.87788e-09,'m^2/(molecule*s)'), n=0.918976, Ea=(-406.639,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05009, dn = +|- 0.00629744, dEa = +|- 0.0396611 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00377589 1.44581843 12.08946382 +Ni 2.50781551 1.44757838 12.06313243 +Ni 5.02542118 1.44350038 12.056874 +Ni 1.25485544 3.61633082 12.09753635 +Ni 3.77452384 3.63640912 12.08221511 +Ni 6.27100691 3.63164531 12.05025073 +Ni 2.52974386 5.80594785 12.09662387 +Ni 5.00891012 5.79691742 12.11483897 +Ni 7.53498244 5.79599802 12.07206572 +Ni -0.02611976 -0.00201026 14.26516118 +Ni 2.56247789 0.02959885 14.08512172 +Ni 5.02133509 -0.00049733 14.0760719 +Ni 1.3375516 2.15955478 14.15496768 +Ni 3.7697142 2.16800287 14.06478754 +Ni 6.24393807 2.17526468 14.09203188 +Ni 2.51644233 4.35444088 14.08274113 +Ni 5.0048385 4.35906744 14.2135458 +Ni 7.56040034 4.38516326 14.13563877 +N 6.35131342 3.62556337 15.32897496 +C 6.60313476 3.23366499 16.61563573 +H 7.15422752 3.94020681 17.24319583 +H 5.80775104 2.68964865 17.13097632 +H 7.53066159 2.24784915 16.35995327 +C 0.41227894 -0.7362785 17.27315807 +C 0.48219996 0.03434671 16.17652315 +C 0.67246632 1.28227032 15.66415804 +H 0.83971436 -0.39116849 18.21141779 +H -0.03561285 -1.72128212 17.26010164 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 29, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97395e-11,'m^2/(molecule*s)'), n=0.929257, Ea=(-463.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05056, dn = +|- 0.00635519, dEa = +|- 0.0400249 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00154362 1.45675543 12.07738712 +Ni 2.50816817 1.45716 12.07666009 +Ni 5.02667813 1.45005571 12.06186477 +Ni 1.25238503 3.601539 12.08781873 +Ni 3.77793714 3.64001915 12.08615867 +Ni 6.25759975 3.64316051 12.09158355 +Ni 2.5236496 5.80372887 12.07642494 +Ni 5.02155545 5.79511904 12.08410333 +Ni 7.5261076 5.80468859 12.07822424 +Ni -0.03671614 0.01994387 14.10317075 +Ni 2.57878305 0.01495991 14.10447072 +Ni 5.03693246 0.00245755 14.06579428 +Ni 1.26075975 2.18253941 14.18871362 +Ni 3.79840013 2.19985118 14.06807688 +Ni 6.25360743 2.2093202 14.08087443 +Ni 2.49610222 4.33922491 14.06561701 +Ni 5.01554975 4.33679822 14.3006325 +Ni 7.55793917 4.34146086 14.07057136 +C 3.90552284 4.10347524 17.112487 +C 5.03375647 4.47278217 16.18634206 +H 3.88909617 3.02230032 17.30630756 +H 2.92158859 4.38610089 16.72862389 +H 4.04629043 4.59170103 18.08709752 +H 6.01176502 4.28639228 16.64719084 +H 5.03072998 5.95041479 15.92900674 +O 5.03965158 7.01478476 15.47387554 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 30, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86083e-09,'m^2/(molecule*s)'), n=0.76064, Ea=(-459.27,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03542, dn = +|- 0.00448392, dEa = +|- 0.0282396 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01815744 1.45224226 12.10728215 +Ni 2.49603706 1.44318511 12.05548112 +Ni 5.03090501 1.45187731 12.07929431 +Ni 1.25472491 3.6267349 12.05736004 +Ni 3.77576688 3.64138103 12.07383449 +Ni 6.26531921 3.62295141 12.09203217 +Ni 2.50927618 5.80632244 12.07623015 +Ni 5.00484313 5.79076795 12.1090728 +Ni 7.52428943 5.81302877 12.06610542 +Ni 0.00750992 7.915e-05 14.20657527 +Ni 2.4908896 -0.00121499 14.07390378 +Ni 4.97519337 0.00200026 14.17699191 +Ni 1.28001903 2.20300627 14.0751248 +Ni 3.69436935 2.17115975 14.03553399 +Ni 6.27879589 2.25650127 14.27760305 +Ni 2.50470107 4.31880215 14.07530416 +Ni 5.02106382 4.33154958 14.23027709 +Ni 7.56584537 4.3875793 14.0287236 +O 6.14627798 3.97731796 16.84133516 +C 5.4393946 3.29311038 15.86476494 +H 4.55079895 2.90020938 16.37518316 +H 6.00574364 1.9576336 15.83912297 +H 6.88627554 4.46440785 16.43626754 +N 6.24001971 0.62008736 15.28415252 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 31, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49257e-11,'m^2/(molecule*s)'), n=0.729812, Ea=(-491.061,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02383, dn = +|- 0.00303406, dEa = +|- 0.0191085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00609088 1.43269939 12.12411669 +Ni 2.52513924 1.44602879 12.1065759 +Ni 5.020978 1.46088337 12.08265468 +Ni 1.25266485 3.62231434 12.04228054 +Ni 3.76351006 3.62161835 12.0554302 +Ni 6.27665609 3.62564823 12.0600087 +Ni 2.52793179 5.81218587 12.08587148 +Ni 5.0307663 5.80701474 12.1060895 +Ni 7.51674009 5.81639753 12.08723175 +Ni 0.01166123 -0.00887113 14.22367539 +Ni 2.55834329 0.03846847 14.2008468 +Ni 5.04287695 0.00097774 14.07830355 +Ni 1.26435088 2.21778109 14.05147938 +Ni 3.80937214 2.21295188 14.18521958 +Ni 6.29619691 2.16195578 14.13879571 +Ni 2.47158242 4.35786224 14.04294879 +Ni 5.00068303 4.31272011 14.06107783 +Ni 7.56830969 4.36334282 14.04215812 +C 3.95583775 2.96139836 16.94625483 +C 4.80939371 3.19873061 15.68410845 +H 3.988007 1.90860998 17.24452993 +H 2.91552424 3.26654494 16.80954544 +H 4.35498089 3.54080687 17.78936413 +H 5.8446944 2.88312661 15.97099212 +H 4.70132062 4.71085247 15.81163759 +O 0.71268592 -0.59319886 16.20926029 +N 2.06883995 -0.05704585 16.15817941 +H 2.00622865 0.84800115 16.62153893 +H 2.64776992 -0.66270049 16.74641658 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 32, +label = "CC[Pt] + N=[Pt] <=> CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.40448e-12,'m^2/(molecule*s)'), n=0.808968, Ea=(-453.425,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03461, dn = +|- 0.004384, dEa = +|- 0.0276103 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00504553 1.45166449 12.07379763 +Ni 2.50293676 1.45316792 12.07043395 +Ni 5.02063927 1.44761791 12.06477391 +Ni 1.24838236 3.61653206 12.07389432 +Ni 3.77178129 3.63829811 12.0845141 +Ni 6.25401625 3.63829482 12.09001124 +Ni 2.51886937 5.80690138 12.08552236 +Ni 5.01389568 5.7945151 12.1016449 +Ni 7.51273875 5.80780391 12.0870656 +Ni -0.05103043 0.03933388 14.144594 +Ni 2.55792895 0.03821146 14.14033018 +Ni 5.02112429 -0.00530956 14.08086358 +Ni 1.24911329 2.17488752 14.12180956 +Ni 3.77975354 2.18578448 14.06888926 +Ni 6.25241761 2.19292302 14.08535544 +Ni 2.48931894 4.34208658 14.06441392 +Ni 5.00666788 4.29290111 14.27197799 +Ni 7.54086798 4.34111918 14.06821757 +C 3.9679039 3.94586309 17.12184347 +C 5.06176588 4.37403842 16.17628507 +H 3.98815488 2.85744923 17.27265822 +H 2.96822208 4.2102654 16.76653904 +H 4.11628428 4.3993835 18.11187203 +H 6.05433939 4.21912043 16.61868582 +H 5.02380891 5.79637859 15.96544034 +N 1.25634315 0.42414375 15.51076411 +H 1.25347216 1.09443431 16.28546552 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 33, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.21409e-10,'m^2/(molecule*s)'), n=0.318756, Ea=(-465.701,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02036, dn = +|- 0.00259685, dEa = +|- 0.0163549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00051043 1.43704909 12.09280145 +Ni 2.50886534 1.44822803 12.0657563 +Ni 5.04304969 1.45283556 12.09032694 +Ni 1.24915062 3.63162097 12.06703343 +Ni 3.77048583 3.62545002 12.07361524 +Ni 6.27702493 3.6241581 12.08437467 +Ni 2.5253731 5.80615031 12.08400764 +Ni 5.00296443 5.80398798 12.10873386 +Ni 7.52909614 5.78077162 12.08047225 +Ni -0.01611584 -0.02612363 14.25614036 +Ni 2.52515201 -0.00166569 14.07188875 +Ni 4.98770383 -0.01776461 14.05685871 +Ni 1.31349811 2.17425764 14.05289112 +Ni 3.77189234 2.15934681 14.07270417 +Ni 6.27508858 2.20284986 14.15560731 +Ni 2.51380699 4.35027031 14.06211442 +Ni 4.99919834 4.35545263 14.1095069 +Ni 7.51739799 4.31112003 14.17936057 +C 6.62268583 3.87704186 16.77353603 +C 7.26702937 2.98318587 15.79559292 +C 5.34518312 3.76926389 17.20365499 +H 7.24726022 4.65389257 17.21463794 +H 8.34807193 2.89682685 16.0393013 +H 7.03177568 1.72226079 16.00851779 +H 4.94985477 4.44140659 17.95589333 +H 4.68607609 2.98597628 16.84436844 +N -0.25975344 0.28176696 16.15833762 +H -1.04835275 -0.19714917 16.59219921 +H 0.56823916 0.06042439 16.71052307 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 34, +label = "O=CC[Pt] + NO[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.94542e-07,'m^2/(molecule*s)'), n=0.746258, Ea=(-456.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06215, dn = +|- 0.00776786, dEa = +|- 0.0489218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01272781 1.44749584 12.08260606 +Ni 2.50035547 1.42949409 12.08563159 +Ni 5.04106065 1.44152761 12.10898485 +Ni 1.25516697 3.61697851 12.05170508 +Ni 3.76306387 3.62184659 12.05398182 +Ni 6.26806823 3.61356377 12.06464201 +Ni 2.50162566 5.80451295 12.08573358 +Ni 5.02835718 5.80384641 12.10216688 +Ni 7.53454339 5.79328674 12.08833885 +Ni -0.01445433 0.00714949 14.08722896 +Ni 2.51613283 0.00136458 14.17916071 +Ni 5.02463583 0.00446807 14.15141135 +Ni 1.2647125 2.15267514 14.07338423 +Ni 3.743026 2.18748355 14.04629085 +Ni 6.27983084 2.20999661 14.21282242 +Ni 2.50608108 4.34921919 14.05540229 +Ni 4.95766353 4.35820497 14.08001716 +Ni 7.53243153 4.2772215 14.05619728 +O 5.37772514 2.59343697 17.31839507 +C 7.06265824 3.46973686 15.80599024 +C 5.73852569 3.35157002 16.41805694 +H 7.82276673 2.93181208 16.38308817 +H 7.247632 4.87676746 15.95919411 +H 4.98922752 4.13632991 16.04582148 +O 7.28534638 6.12852779 15.94649752 +N 7.02601367 6.75392091 17.23862773 +H 7.77030701 7.44405388 17.3569112 +H 6.15227778 7.26917735 17.12281032 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 35, +label = "C=C[Pt] + OC#[Pt] <=> C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.08593e-09,'m^2/(molecule*s)'), n=1.37647, Ea=(-1043.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05815, dn = +|- 0.00728157, dEa = +|- 0.0458591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00297089 1.45128161 12.06643825 +Ni 2.51093292 1.46018849 12.08380061 +Ni 5.017713 1.45725783 12.06926348 +Ni 1.25379838 3.63020157 12.0599506 +Ni 3.78127064 3.63171974 12.12175791 +Ni 6.25637701 3.63668601 12.10657448 +Ni 2.5155218 5.80179725 12.06231108 +Ni 5.01826811 5.78523414 12.08126033 +Ni 7.5131849 5.80660824 12.06945589 +Ni -0.01253273 0.00725767 14.12324753 +Ni 2.4878394 0.00876674 14.13723002 +Ni 5.02564094 -0.02811133 14.05741073 +Ni 1.22552251 2.20071364 14.05497626 +Ni 3.68723502 2.12605414 14.17987535 +Ni 6.30200298 2.14466097 14.13687954 +Ni 2.46853224 4.35768786 14.07281869 +Ni 5.04604385 4.34228956 14.4816667 +Ni 7.57916788 4.36493219 14.07366273 +C 4.18412706 2.10596676 16.31114536 +C 5.06012119 2.6523393 15.38560201 +H 4.32927234 1.0968305 16.68711843 +H 3.51567262 2.73342133 16.89625157 +H 5.19497976 4.46772155 15.93404845 +O 4.95174231 6.38647251 16.72326547 +C 4.98391288 6.00876537 15.4131234 +H 4.74022465 7.33590265 16.75754843 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 36, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32455e-12,'m^2/(molecule*s)'), n=0.800726, Ea=(-400.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03675, dn = +|- 0.00464975, dEa = +|- 0.029284 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00684533 1.43858278 12.1068849 +Ni 2.5011505 1.44319603 12.07153695 +Ni 5.02873929 1.45024169 12.08236022 +Ni 1.24766204 3.63358701 12.06403182 +Ni 3.74398572 3.61815167 12.04133986 +Ni 6.28066825 3.61617649 12.04419371 +Ni 2.52463431 5.81383584 12.10205103 +Ni 5.01925816 5.80924937 12.08435806 +Ni 7.51679456 5.81285555 12.11128597 +Ni 0.02728532 -0.0051482 14.27540382 +Ni 2.51002348 0.06764906 14.20678097 +Ni 5.03685943 0.00964641 14.10541845 +Ni 1.2839251 2.23254355 14.05728049 +Ni 3.75591847 2.17225992 14.06761748 +Ni 6.27349215 2.17622125 14.20482003 +Ni 2.50321578 4.36871589 14.07930723 +Ni 4.98142757 4.29670845 14.02790181 +Ni 7.52798622 4.35886514 14.1436729 +C 5.90244636 4.15444107 16.62219263 +C 6.23226173 3.68092252 15.31982824 +H 6.74199379 4.41509482 17.27462583 +H 5.11201085 3.61072332 17.14624481 +H 5.40521913 5.34064717 16.26854995 +N 5.0735249 6.54967676 15.68354839 +C 4.99566819 7.49278263 16.81227261 +H 5.91343329 7.42869403 17.41034961 +H 4.86817574 8.53645624 16.50265893 +H 4.14373662 7.23007219 17.45174573 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 37, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.03233e-09,'m^2/(molecule*s)'), n=0.501184, Ea=(-1015.61,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02694, dn = +|- 0.00342477, dEa = +|- 0.0215691 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00798516 1.45968951 12.12740142 +Ni 2.51970266 1.4629384 12.12657436 +Ni 5.02159647 1.47195262 12.10739489 +Ni 1.25549976 3.62383397 12.06509518 +Ni 3.74417077 3.60584275 12.04931957 +Ni 6.29727278 3.60332477 12.04939137 +Ni 2.52580855 5.81314781 12.08890044 +Ni 5.01712062 5.82461554 12.03341908 +Ni 7.50984226 5.81460872 12.0893029 +Ni 0.01103952 0.00902043 14.22359746 +Ni 2.48953651 0.00467518 14.21806333 +Ni 5.02434039 -0.02809187 14.07582695 +Ni 1.2592309 2.20632543 14.11278594 +Ni 3.79689991 2.18573738 14.28643516 +Ni 6.25049926 2.19761181 14.28591259 +Ni 2.48784475 4.3447261 14.06363845 +Ni 5.01891172 4.38338434 13.93914088 +Ni 7.56167107 4.35019083 14.06386267 +N 5.02418603 2.46179599 15.72536211 +C 5.03322914 1.57122977 16.89860944 +H 5.92389086 1.77982683 17.50740474 +H 4.14665008 1.77070101 17.51585635 +H 5.03759058 0.50378711 16.65110904 +N 5.02821198 4.97436051 16.50942011 +C 5.00508567 5.61238229 15.36544537 +H 4.87700754 5.42889888 17.40391618 +H 5.02756196 3.79772731 16.32075646 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 38, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76899e-10,'m^2/(molecule*s)'), n=1.47483, Ea=(-1082.63,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02444, dn = +|- 0.0031108, dEa = +|- 0.0195917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00087671 1.43799267 12.07669525 +Ni 2.51299453 1.44591327 12.06697697 +Ni 5.02136957 1.4428381 12.06714932 +Ni 1.25277023 3.62217778 12.06400427 +Ni 3.77247003 3.63102319 12.06596282 +Ni 6.27205778 3.61414385 12.08518246 +Ni 2.51918667 5.80513522 12.07978155 +Ni 5.00610002 5.80082359 12.11816565 +Ni 7.54145623 5.80728192 12.08796987 +Ni 0.04484568 -0.01279374 14.19875457 +Ni 2.50979099 0.00884462 14.08022263 +Ni 4.98069323 -0.04292138 14.15611189 +Ni 1.2757193 2.1912314 14.06228037 +Ni 3.74194354 2.21140261 14.12779912 +Ni 6.26891837 2.19722647 14.14466259 +Ni 2.48258625 4.32448443 14.06966228 +Ni 5.00979879 4.37783989 14.20267926 +Ni 7.54527069 4.36194312 14.06984638 +N 5.16533666 2.47342222 16.58187823 +C 4.99681425 2.98946734 15.40384185 +H 4.72490818 2.84241643 17.41807093 +H 5.76739729 1.3732639 16.30019606 +O 6.24117454 0.64500179 15.42869739 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 39, +label = "OC[Pt] + C=C[Pt] <=> C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05226e-07,'m^2/(molecule*s)'), n=0.2975, Ea=(-1067.09,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02262, dn = +|- 0.00288221, dEa = +|- 0.0181521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00774625 1.43966323 12.07167622 +Ni 2.51629204 1.4409549 12.06152255 +Ni 5.03199762 1.44538919 12.05037631 +Ni 1.26218865 3.62934616 12.05380957 +Ni 3.79045747 3.64395996 12.10483784 +Ni 6.258849 3.64110216 12.11058518 +Ni 2.52863551 5.80839042 12.08763701 +Ni 5.02572324 5.78631987 12.1176905 +Ni 7.52997732 5.80525437 12.07285644 +Ni -0.03732085 0.00812566 14.19149851 +Ni 2.55710951 0.02342205 14.16796411 +Ni 5.02039761 -0.00126682 14.07746011 +Ni 1.28925575 2.21572302 14.05025364 +Ni 3.78096244 2.15857372 14.03928462 +Ni 6.29235051 2.1561287 14.03687882 +Ni 2.50130183 4.33863452 14.07370644 +Ni 5.05292442 4.27699752 14.4970542 +Ni 7.5862924 4.34650451 14.07044352 +O 3.81481424 3.31986815 17.15331406 +C 5.09369903 3.37357255 16.63970484 +H 5.49213599 2.42639071 16.2767591 +H 5.76004559 3.83724826 17.36805495 +H 3.25960343 2.79380019 16.54580733 +C 4.13404487 6.66675518 16.27400443 +C 5.09606469 6.03068468 15.46966772 +H 4.27102139 7.69981186 16.5807391 +H 3.45602292 6.08286718 16.89341547 +H 5.26036882 4.84214369 15.97268849 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 40, +label = "O=CC[Pt] + C=C[Pt] <=> O=CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.68186e-06,'m^2/(molecule*s)'), n=0.49058, Ea=(-1068.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06469, dn = +|- 0.00807581, dEa = +|- 0.0508612 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00675889 1.44183076 12.1074401 +Ni 2.5286818 1.452694 12.08711855 +Ni 5.02980322 1.45088359 12.0614124 +Ni 1.25374154 3.61940756 12.04107355 +Ni 3.78174409 3.62937673 12.08116228 +Ni 6.25631137 3.63000805 12.09305923 +Ni 2.53249006 5.81257815 12.07919826 +Ni 5.01396157 5.78945329 12.10096861 +Ni 7.52082343 5.80746562 12.06746573 +Ni 0.00517823 0.03820345 14.24810857 +Ni 2.51254549 0.0173179 14.10718225 +Ni 5.02157091 -0.02246006 14.05737441 +Ni 1.27277565 2.21466532 14.05753566 +Ni 3.79163697 2.15165221 14.12710014 +Ni 6.28680511 2.14924905 14.12396279 +Ni 2.47243879 4.34437457 14.02820986 +Ni 5.01580557 4.35612749 14.30596126 +Ni 7.57889196 4.35279709 14.04083862 +O 3.94353894 1.51238413 17.36097001 +C 4.9320296 2.85571046 15.64208904 +C 3.86779492 2.49111564 16.61624453 +H 5.90986315 2.47667154 16.02663413 +H 5.02980275 4.32406744 15.91504847 +H 2.99432044 3.1716318 16.6554474 +C 3.803432 6.31300425 16.2769846 +C 4.99092796 5.7862929 15.69144574 +H 3.8846933 7.19821249 16.90331181 +H 2.95202508 5.68159185 16.50657508 +H 5.9473851 6.19148217 16.08567136 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 41, +label = "CC[Pt] + CN=[Pt] <=> CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.219e-12,'m^2/(molecule*s)'), n=0.815534, Ea=(-428.781,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03406, dn = +|- 0.00431468, dEa = +|- 0.0271737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00082524 1.45430704 12.07554909 +Ni 2.51008224 1.46012022 12.06742528 +Ni 5.0259208 1.45669565 12.06289369 +Ni 1.25771037 3.63980824 12.06387818 +Ni 3.77571223 3.64552629 12.08054992 +Ni 6.26566378 3.64236673 12.0846962 +Ni 2.52573233 5.82144087 12.09104928 +Ni 5.01838543 5.79909283 12.11036716 +Ni 7.51178952 5.82486242 12.09352911 +Ni -0.01500438 0.05228453 14.18275996 +Ni 2.53970895 0.07736822 14.17131017 +Ni 5.03146527 0.01481166 14.08808502 +Ni 1.26858082 2.22867158 14.0773202 +Ni 3.78487131 2.19659725 14.06595962 +Ni 6.27302617 2.19366852 14.08139149 +Ni 2.51349733 4.37380556 14.06382683 +Ni 5.03218947 4.27726369 14.24537096 +Ni 7.55519627 4.37330092 14.06189202 +C 4.06310602 3.92054411 17.14417117 +C 5.14193523 4.28596522 16.15520899 +H 4.05308486 2.84016408 17.33597054 +H 3.06359063 4.20748459 16.80533712 +H 4.25480694 4.40555398 18.11240982 +H 6.13992759 4.11854228 16.58163637 +H 5.0905037 5.65098764 15.9402585 +N 1.25749933 0.32794561 15.59577138 +C 1.20167149 1.14924734 16.81786383 +H 2.15797216 1.11045543 17.34966831 +H 0.97805318 2.19719245 16.59172316 +H 0.41023534 0.77659898 17.47927658 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 42, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60201e-08,'m^2/(molecule*s)'), n=0.759701, Ea=(-906.183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01403, dn = +|- 0.00179493, dEa = +|- 0.0113044 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00229985 1.45136593 12.15796369 +Ni 2.49270624 1.44549015 12.09255554 +Ni 5.03928555 1.44446868 12.07648191 +Ni 1.25131266 3.60840968 12.04597672 +Ni 3.78365516 3.61164509 12.04023756 +Ni 6.28644809 3.59660822 12.09658546 +Ni 2.51284219 5.80022954 12.06062354 +Ni 5.00850825 5.79471841 12.08998019 +Ni 7.5228927 5.78870952 12.08595723 +Ni -0.01240162 -0.00469941 14.2155741 +Ni 2.48409146 -0.00033653 14.09695311 +Ni 4.98661217 0.03189417 14.11768546 +Ni 1.28138466 2.17117026 14.25868382 +Ni 3.76580337 2.15055717 14.05006311 +Ni 6.19538673 2.17497846 14.3762222 +Ni 2.57534543 4.31622527 14.02617857 +Ni 5.04251517 4.3491248 14.07225252 +Ni 7.51871162 4.34386472 14.13005935 +C 6.31033409 1.23289014 16.76087596 +C 5.83434386 2.60445922 16.29512354 +C 6.20403344 0.31247838 15.54270516 +H 5.69970833 0.8412968 17.58982255 +H 7.35009698 1.27020456 17.10416516 +H 4.7744208 2.76023722 16.49720065 +H 6.42422402 3.45221586 16.63670423 +N 9.12718038 4.39398041 16.44284204 +N 8.84153769 3.76828385 15.32255132 +H 9.77553956 3.86696723 17.03988846 +H 9.51526522 5.63115495 16.07357162 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 43, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06982e-12,'m^2/(molecule*s)'), n=0.495364, Ea=(-508.283,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01123, dn = +|- 0.00143884, dEa = +|- 0.00906176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.0052463 1.43784936 12.10999651 +Ni 2.49967875 1.45988712 12.08601342 +Ni 5.03587254 1.45653466 12.06277749 +Ni 1.26057033 3.61610026 12.06967115 +Ni 3.78281652 3.63231511 12.06304066 +Ni 6.27199086 3.61880301 12.09300871 +Ni 2.53336917 5.81368337 12.08430158 +Ni 5.0066665 5.80625049 12.10173598 +Ni 7.53720263 5.79840295 12.05369719 +Ni 0.00188693 -0.01642606 14.3624536 +Ni 2.57521446 0.01191243 14.05361106 +Ni 5.01053369 0.00764398 14.05587166 +Ni 1.31569794 2.23393335 14.16444236 +Ni 3.80786 2.17947996 14.05844821 +Ni 6.29744901 2.163476 14.16797749 +Ni 2.51450509 4.3573939 14.03473179 +Ni 5.03685169 4.37079422 14.17894984 +Ni 7.5478852 4.37605838 14.05771122 +C 3.95027918 4.58219729 16.92410413 +C 4.65113182 5.33501124 15.79551795 +H 4.61142583 3.77906 17.27074728 +H 3.002388 4.12937649 16.62605215 +H 3.76527937 5.23888812 17.78482733 +H 5.50919462 5.87911045 16.22329249 +H 3.7430091 6.69123289 15.92148908 +O 0.77396102 2.17752329 16.05561597 +C -0.33352923 1.52311336 15.80385884 +H -1.10193254 1.53418774 16.59577363 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 44, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15517e-14,'m^2/(molecule*s)'), n=1.44434, Ea=(-526.429,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01316, dn = +|- 0.00168471, dEa = +|- 0.0106103 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00078256 1.44115783 12.09059138 +Ni 2.52534375 1.45579116 12.08764758 +Ni 5.01930916 1.45825788 12.06759146 +Ni 1.26162734 3.63100977 12.05969715 +Ni 3.77390665 3.62475382 12.0996857 +Ni 6.2652387 3.63592659 12.07182231 +Ni 2.53219386 5.81262278 12.08451521 +Ni 4.99103651 5.80024261 12.14375586 +Ni 7.51612961 5.80573249 12.05285453 +Ni -0.01053429 0.02711967 14.31108718 +Ni 2.50105373 -0.0105671 14.08212064 +Ni 4.99768106 -0.02869197 14.02400497 +Ni 1.27431916 2.20386341 14.04512312 +Ni 3.72283973 2.15963353 14.19460067 +Ni 6.28643625 2.22419124 14.0719846 +Ni 2.51035739 4.37540177 14.06815127 +Ni 5.06557169 4.30489157 14.21396521 +Ni 7.57273891 4.37862259 14.06498442 +N 4.20674402 2.31410165 16.14178316 +C 5.52615834 2.85981376 15.78164009 +H 5.8160834 3.69674431 16.42714043 +H 6.39478894 1.8020382 16.02290802 +H 3.61969659 2.94058537 16.68536753 +H 4.24534188 1.40006437 16.58793183 +N 7.14903827 0.6162438 16.18993406 +H 6.67733924 -0.11645025 16.72145715 +H 8.01238482 0.83144875 16.68973816 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 45, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30942e-13,'m^2/(molecule*s)'), n=1.7573, Ea=(-455.713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06861, dn = +|- 0.00854906, dEa = +|- 0.0538418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01689391 1.4474948 12.101067 +Ni 2.50244301 1.44343257 12.04289865 +Ni 5.03732065 1.44855755 12.07391339 +Ni 1.24897206 3.63085498 12.07940873 +Ni 3.77895576 3.63564377 12.0643458 +Ni 6.27721106 3.61158492 12.09749714 +Ni 2.51372996 5.80426245 12.07369328 +Ni 5.00799438 5.79359132 12.10267669 +Ni 7.54144576 5.80404741 12.09745854 +Ni 0.04203843 -0.03733331 14.18267952 +Ni 2.49851159 0.01516258 14.06081821 +Ni 4.98756941 -0.01069355 14.16355285 +Ni 1.29121842 2.17497715 14.05575033 +Ni 3.70740855 2.16283203 14.02640086 +Ni 6.24767715 2.24853579 14.27293462 +Ni 2.53291318 4.31236746 14.06361973 +Ni 5.0436653 4.34300026 14.19956157 +Ni 7.58329725 4.38044617 14.12715362 +O 6.99767811 4.11490093 16.24154257 +C 4.79732794 3.36246084 16.97247425 +C 5.75053671 3.49286703 15.79024137 +H 3.92730166 2.75954142 16.70692416 +H 4.43473413 4.35366044 17.269463 +H 5.2998237 2.91315105 17.83937176 +H 6.17345631 1.95375715 15.79920887 +H 6.78368998 4.96260364 16.67259802 +N 6.28088173 0.57186696 15.40967807 +H 6.31362723 0.29166926 16.39044956 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 46, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41338e-13,'m^2/(molecule*s)'), n=1.60459, Ea=(-429.669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01651, dn = +|- 0.00210932, dEa = +|- 0.0132845 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00714876 1.43283738 12.09008371 +Ni 2.50648348 1.4450203 12.06828515 +Ni 5.02495182 1.42628815 12.09255847 +Ni 1.25072942 3.62004325 12.0540826 +Ni 3.78086713 3.6270346 12.07558669 +Ni 6.26054132 3.632251 12.08210023 +Ni 2.50962427 5.80214299 12.08607657 +Ni 5.01846885 5.79202012 12.07178978 +Ni 7.55535473 5.80578369 12.09842724 +Ni 0.04049373 -0.01422642 14.13436499 +Ni 2.53417049 0.01171542 14.07194404 +Ni 5.01945157 -0.00452475 14.2739242 +Ni 1.24709289 2.17803239 14.0699735 +Ni 3.76524181 2.17100305 14.06539558 +Ni 6.26155799 2.20782404 14.07074363 +Ni 2.48154226 4.2937184 14.03345099 +Ni 5.01021415 4.40005514 14.2194421 +Ni 7.51963092 4.3255828 14.0757189 +C 4.23859833 4.45784435 16.9288489 +C 4.44192669 5.52165886 15.82925682 +H 3.41244581 3.77575512 16.71344239 +H 4.02754253 4.95407944 17.88740103 +H 5.141521 3.85632534 17.07221922 +H 5.21213023 6.21823819 16.19976936 +H 3.16771141 6.09469274 15.95440125 +N 5.5653429 -0.16951663 16.0804975 +C 4.98459275 -0.07866093 17.20910608 +H 3.91805411 0.14862918 17.30943498 +H 5.54561685 -0.22265875 18.13789602 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 47, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48799e-14,'m^2/(molecule*s)'), n=1.83406, Ea=(-389.572,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04496, dn = +|- 0.00566574, dEa = +|- 0.0356827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00540677 1.43467329 12.05348249 +Ni 2.50108192 1.44598277 12.06369948 +Ni 4.99903671 1.43612024 12.05092423 +Ni 1.24126148 3.63248305 12.07793753 +Ni 3.77238164 3.63714024 12.08207653 +Ni 6.26867593 3.65079127 12.03423115 +Ni 2.51022672 5.81271544 12.10282417 +Ni 5.00605337 5.80879581 12.12312679 +Ni 7.5422102 5.81156584 12.12091036 +Ni -0.02024205 -0.00087517 14.2647724 +Ni 2.50392457 0.02247041 14.10560172 +Ni 5.04742188 0.00690883 14.26572406 +Ni 1.26542686 2.16002292 14.06261295 +Ni 3.72964194 2.15861403 14.06326135 +Ni 6.2611247 2.21744724 13.96170764 +Ni 2.50312116 4.29807658 14.07275852 +Ni 5.01728912 4.35993976 14.2070358 +Ni 7.53159861 4.36447301 14.18671683 +C 6.32743843 2.85048699 16.53455252 +C 6.3591296 3.2199949 17.82778004 +C 6.29260519 3.53696744 15.32869794 +H 6.3100549 1.51712371 16.20514443 +H 6.36897292 4.26956254 18.11328062 +H 6.37758196 2.49080314 18.62945826 +N 6.28260905 0.25466908 15.70859568 +C 6.26837564 -0.63424761 16.88742678 +H 7.1726032 -0.46764667 17.48575043 +H 5.39030175 -0.41248892 17.50669224 +H 6.23235684 -1.69399293 16.61414502 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 48, +label = "NC[Pt] + O=C(O)[Pt] <=> NCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.38666e-07,'m^2/(molecule*s)'), n=0.0510618, Ea=(-456.172,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02423, dn = +|- 0.0030844, dEa = +|- 0.0194255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01336031 1.45568221 12.11517171 +Ni 2.5369878 1.46006529 12.09376112 +Ni 5.03265413 1.45080975 12.14358543 +Ni 1.25882909 3.61873063 12.04471899 +Ni 3.77393874 3.60550244 12.06329426 +Ni 6.28013554 3.58186387 12.08510765 +Ni 2.52722748 5.80811498 12.07944181 +Ni 5.01626553 5.80673768 12.05343227 +Ni 7.54317298 5.79704005 12.06936911 +Ni 0.03058529 -0.00380268 14.14199304 +Ni 2.5113024 -0.00790744 14.0493336 +Ni 4.98239136 -0.07976726 14.10759659 +Ni 1.2863597 2.2046532 14.06177217 +Ni 3.75329809 2.21283 14.2298477 +Ni 6.28568993 2.13533559 14.3853749 +Ni 2.50894297 4.32978181 14.02782146 +Ni 5.02571783 4.38668989 14.00209759 +Ni 7.53025231 4.32194866 14.04221455 +N 4.15898684 2.4564782 16.25099775 +C 5.61319128 2.60028838 16.42585992 +H 5.92517945 3.62273913 16.20486287 +H 5.9618965 2.33794749 17.42469676 +H 3.6673701 3.28748277 16.57360413 +H 3.80617553 1.64895286 16.75769752 +O 5.36925675 0.07336977 16.22049416 +O 7.59667824 0.64324526 16.43127487 +C 6.52602801 0.92807851 15.85578413 +H 5.75448176 -0.74808942 16.57357215 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 49, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80668e-09,'m^2/(molecule*s)'), n=-0.00581992, Ea=(-475.497,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01604, dn = +|- 0.00205075, dEa = +|- 0.0129156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00080634 1.44531653 12.08017142 +Ni 2.50664098 1.44089863 12.06297058 +Ni 5.03502564 1.44003471 12.0791687 +Ni 1.25067857 3.63002646 12.06788615 +Ni 3.76734147 3.61865644 12.06113238 +Ni 6.28112374 3.61378781 12.09217954 +Ni 2.50962049 5.80870386 12.07762278 +Ni 5.00517524 5.80637942 12.07901702 +Ni 7.5407006 5.76397512 12.12188939 +Ni -0.02219166 0.0302371 14.16864376 +Ni 2.49663129 -0.00613308 14.06096234 +Ni 4.97431385 -0.01912727 14.19291561 +Ni 1.34056021 2.19849012 14.07334531 +Ni 3.76934753 2.1718326 14.06054853 +Ni 6.25938646 2.21071613 14.18535307 +Ni 2.53901108 4.36590778 14.05180807 +Ni 4.99747437 4.38670526 14.05266764 +Ni 7.54184007 4.30738608 14.26757201 +C 5.79286381 3.65717291 16.87847196 +C 8.14408955 3.23560287 15.94955342 +C 6.7356243 3.02725958 15.87515306 +H 5.08196553 4.3590484 16.42513723 +H 6.35559263 4.19131789 17.64969035 +H 5.18601726 2.88799823 17.36257687 +H 8.55429696 3.9589531 16.65472696 +H 8.80329275 2.33172783 15.92170167 +C 4.43477415 0.39717067 17.12668745 +C 5.15890867 0.51846172 16.00010892 +C 6.4653238 1.01750873 15.70947334 +H 3.44462838 -0.04067821 17.13298241 +H 4.82877339 0.73392261 18.08410859 +H 7.30016187 0.74852189 16.37004789 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 50, +label = "OC[Pt] + [Pt]NN=O <=> OC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61864e-07,'m^2/(molecule*s)'), n=-0.194866, Ea=(-1104.51,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03281, dn = +|- 0.00415938, dEa = +|- 0.0261957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00857601 1.43370064 12.09772548 +Ni 2.50189451 1.44304772 12.04460758 +Ni 5.03009704 1.43953908 12.06834945 +Ni 1.24776704 3.62570979 12.08009739 +Ni 3.77317227 3.63755271 12.05421684 +Ni 6.27593731 3.63544554 12.05980014 +Ni 2.52082496 5.81158066 12.10606589 +Ni 5.00833373 5.80058703 12.114773 +Ni 7.56133966 5.80304221 12.12511633 +Ni 0.05496244 -0.0334179 14.24913311 +Ni 2.51949539 0.00905443 14.07051358 +Ni 5.01143513 0.01667315 14.22409577 +Ni 1.2747709 2.16312698 14.0606141 +Ni 3.71492035 2.16048387 14.01818119 +Ni 6.27698904 2.22816256 14.07405291 +Ni 2.51918716 4.31623432 14.05051753 +Ni 5.05026909 4.28945267 14.1546146 +Ni 7.56626318 4.37079301 14.15156009 +O 6.87834681 3.87599294 16.32678692 +C 5.75776681 3.2054062 15.70581074 +H 4.87338541 3.31089315 16.3507439 +H 5.84689946 1.71195851 15.92108514 +H 6.53993556 4.62062156 16.85485078 +O 7.49396182 -0.64685884 17.08053334 +N 5.75273206 0.43804846 16.14987689 +N 7.03517428 -0.07722616 16.07167891 +H 5.34114134 0.19740663 17.06250643 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 51, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20492e-19,'m^2/(molecule*s)'), n=2.35422, Ea=(-274.921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04596, dn = +|- 0.00578896, dEa = +|- 0.0364587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01291128 1.46004844 12.09206113 +Ni 2.52937446 1.4604537 12.08829071 +Ni 5.02799665 1.4819772 12.14346179 +Ni 1.26101539 3.62675256 12.05676966 +Ni 3.76925196 3.60642166 12.08970726 +Ni 6.28175808 3.61087594 12.08921552 +Ni 2.51379243 5.80625883 12.06073071 +Ni 5.02025301 5.80235714 12.05656955 +Ni 7.53864412 5.80909295 12.06155852 +Ni 0.00681036 -0.00671277 14.0663437 +Ni 2.50219811 -0.01275361 14.06406276 +Ni 5.03671362 -0.00913141 14.07106875 +Ni 1.26268351 2.18307692 14.05128566 +Ni 3.72028479 2.16997302 14.26518235 +Ni 6.34168152 2.20263462 14.28172579 +Ni 2.51185768 4.37430172 14.06581161 +Ni 5.01769143 4.37695642 14.04841931 +Ni 7.55738473 4.3817368 14.06373075 +N 6.31121923 2.42986898 16.24757878 +C 7.14172968 1.60130148 17.14172993 +H 6.88254543 1.79915351 18.1900768 +H 6.9641895 0.54441987 16.93340754 +H 8.21173694 1.79407792 17.0130339 +H 6.5139197 3.40899701 16.45246799 +N 3.75909579 2.16710972 16.2396594 +H 3.37098976 1.31573107 16.64165817 +H 3.24165001 2.94514153 16.64534491 +H 5.01501219 2.27555553 16.39671282 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 52, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.05772e-07,'m^2/(molecule*s)'), n=0.576764, Ea=(-356.696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03137, dn = +|- 0.00397945, dEa = +|- 0.0250625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00728049 1.45344598 12.06441023 +Ni 2.5193933 1.44617864 12.05509602 +Ni 5.0338125 1.43935269 12.07829736 +Ni 1.27438609 3.63712128 12.08114518 +Ni 3.76923835 3.63400267 12.07614227 +Ni 6.27564101 3.62703256 12.08556217 +Ni 2.5188748 5.78138085 12.11362566 +Ni 5.00955731 5.8046119 12.0922085 +Ni 7.55389016 5.81028812 12.08393864 +Ni 0.01331083 0.03042789 14.15703214 +Ni 2.5087163 -0.00735844 14.06145314 +Ni 5.00842403 -0.07727494 14.1939366 +Ni 1.25773686 2.15301737 14.02922092 +Ni 3.71241404 2.12715001 14.08431793 +Ni 6.34352514 2.24674887 14.15008828 +Ni 2.47665735 4.29017812 14.29974092 +Ni 5.02092715 4.40101127 14.14818121 +Ni 7.55492548 4.36993713 14.06866454 +C 2.59554396 3.86487426 16.30371694 +C 3.75477359 3.35544692 15.69769311 +C 4.99822741 2.93426558 15.45123321 +H 1.8361199 3.16171507 16.63317026 +H 2.6844877 4.75184369 16.92646406 +H 5.68367433 1.80677598 15.80815345 +N 6.2440151 0.60711408 15.46152001 +H 6.57946643 0.26770802 16.36470531 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 53, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82104e-12,'m^2/(molecule*s)'), n=1.63861, Ea=(-457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03868, dn = +|- 0.00488894, dEa = +|- 0.0307904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01896795 1.45043381 12.08778427 +Ni 2.5016627 1.42132627 12.09254654 +Ni 5.02945325 1.45147483 12.08273051 +Ni 1.26482141 3.61152219 12.04827087 +Ni 3.77732774 3.62690385 12.083797 +Ni 6.2729966 3.61056799 12.07396466 +Ni 2.50767005 5.7948067 12.06231419 +Ni 5.02180725 5.78557605 12.12264669 +Ni 7.50350051 5.81875571 12.08042389 +Ni -0.03706272 0.00974614 14.06521939 +Ni 2.49802101 0.00053241 14.29485299 +Ni 5.03848735 0.00091276 14.07888745 +Ni 1.24213688 2.16827084 14.06359964 +Ni 3.72310098 2.14561229 14.05883827 +Ni 6.23419944 2.20733228 14.2741149 +Ni 2.51707377 4.3536298 14.0732876 +Ni 5.05334687 4.27270477 14.18197073 +Ni 7.59862418 4.36223588 13.99450788 +O 7.00371584 3.31350808 16.67844239 +C 4.75130161 2.73117452 16.93980484 +C 5.76890621 3.28067164 15.95561662 +H 3.74137172 2.74362506 16.52423251 +H 4.75510309 3.34368679 17.85114764 +H 4.99981617 1.7070702 17.22335404 +H 5.55780091 4.63087331 15.90284844 +H 7.74144058 3.36744539 16.02991555 +O 6.9124962 6.23228306 17.19671019 +N 5.91413305 6.0623188 16.16244785 +H 5.10529475 6.55019098 16.55700215 +H 7.36400735 5.36796092 17.1986574 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 54, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.43826e-07,'m^2/(molecule*s)'), n=0.575943, Ea=(-871.567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01367, dn = +|- 0.0017494, dEa = +|- 0.0110177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02171442 1.44010705 12.09987193 +Ni 2.49699376 1.44600067 12.0606251 +Ni 5.03517702 1.44883026 12.09316292 +Ni 1.24084861 3.61753445 12.06527878 +Ni 3.76389116 3.62121679 12.06207636 +Ni 6.26232913 3.60999079 12.10347963 +Ni 2.50255608 5.79145769 12.06853765 +Ni 5.00182191 5.79623796 12.08791996 +Ni 7.52532151 5.7886443 12.0770086 +Ni -0.00278985 0.01125318 14.22194374 +Ni 2.51753689 0.01559429 14.07349408 +Ni 4.96214921 0.001178 14.15844481 +Ni 1.24664473 2.16226588 14.05855045 +Ni 3.71906084 2.13424145 14.06434684 +Ni 6.27217054 2.23873848 14.35282926 +Ni 2.46143735 4.2825164 14.13482899 +Ni 5.0185738 4.36127555 14.16633331 +Ni 7.51384148 4.3570728 14.0653024 +C 6.01370836 1.3927724 16.79259824 +C 6.36684019 2.79809676 16.31307728 +C 6.10428234 0.68130097 15.45779828 +H 4.99748825 1.32873461 17.19279293 +H 6.70851857 0.99006455 17.53914513 +H 5.64518551 3.56767008 16.57029711 +H 7.38734147 3.09272733 16.5491504 +N 3.69610509 4.9072977 15.26988934 +H 3.09437052 6.08641266 15.70844852 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 55, +label = "C=C=C[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82387e-07,'m^2/(molecule*s)'), n=0.552123, Ea=(-377.753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03565, dn = +|- 0.00451313, dEa = +|- 0.0284236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00621363 1.44155446 12.0651772 +Ni 2.54024462 1.45345697 12.06548288 +Ni 5.01470624 1.45214632 12.07606275 +Ni 1.27265794 3.6275749 12.05249678 +Ni 3.77386127 3.63912839 12.11187795 +Ni 6.26099979 3.63333606 12.09016239 +Ni 2.53107346 5.78775513 12.12122119 +Ni 5.02263565 5.78650782 12.08403353 +Ni 7.54007518 5.80557239 12.06204364 +Ni 0.03535137 0.02016288 14.16468859 +Ni 2.54673624 0.01036464 14.08604259 +Ni 5.0533694 -0.00278784 14.06855385 +Ni 1.23546097 2.16014425 14.0042494 +Ni 3.78480011 2.13556461 14.1802485 +Ni 6.29580026 2.15217466 14.07044525 +Ni 2.44582549 4.35457065 14.23429312 +Ni 5.08079635 4.36577461 14.30641092 +Ni 7.56338059 4.34159463 14.03219837 +C 1.94415622 3.68073309 16.21804574 +C 3.08929327 3.09899241 15.69062632 +C 4.48726851 3.12376505 15.79221273 +H 0.98135258 3.17539185 16.18661921 +H 2.05672971 4.45051442 16.97689378 +H 5.03610147 2.6233853 16.58955636 +O 3.40559039 6.08241117 17.40793478 +C 5.08058544 5.94699032 15.61272431 +C 4.35991944 6.5269826 16.77831141 +H 6.17078377 6.18961852 15.84590579 +H 4.90993799 4.44221235 15.92275578 +H 4.83284185 7.47969396 17.09500435 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 56, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60747e-10,'m^2/(molecule*s)'), n=1.47479, Ea=(-917.296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02309, dn = +|- 0.00294164, dEa = +|- 0.0185264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01605229 1.44495669 12.08486196 +Ni 2.50503904 1.44690948 12.05256242 +Ni 5.03842325 1.45019916 12.09371246 +Ni 1.24224273 3.62775381 12.05934492 +Ni 3.77134012 3.62843995 12.05782432 +Ni 6.25852625 3.63493793 12.10562403 +Ni 2.50588158 5.80172066 12.06738816 +Ni 5.01000893 5.80048111 12.09284044 +Ni 7.54859812 5.7946781 12.11246004 +Ni -0.02773621 0.04896687 14.22736885 +Ni 2.52509844 0.02819348 14.07834989 +Ni 4.98373765 0.04077461 14.2260179 +Ni 1.27671762 2.15902484 14.0362544 +Ni 3.72073068 2.14456164 14.06113609 +Ni 6.28030381 2.24215395 14.24182872 +Ni 2.47795697 4.29721988 14.08362999 +Ni 5.03985191 4.34320154 14.21729428 +Ni 7.52147633 4.34971745 14.11759191 +C 6.32666537 1.84034171 16.63368243 +C 6.61606872 3.23557035 16.04592041 +C 6.11739455 0.81317303 15.52209637 +H 5.41362404 1.86827004 17.24297315 +H 7.14986431 1.50768103 17.28049761 +H 5.91253039 3.97880963 16.41439795 +H 7.63804412 3.56518253 16.26217319 +O 3.27348821 5.18457184 16.5255185 +N 3.68068506 4.99527037 15.27381495 +H 2.55148241 6.114588 16.27444652 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 57, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76338e-13,'m^2/(molecule*s)'), n=2.49501, Ea=(-1049.36,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02878, dn = +|- 0.00365532, dEa = +|- 0.0230211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00780183 1.44808662 12.1320883 +Ni 2.49854618 1.44887705 12.07308981 +Ni 5.03471053 1.45570561 12.08776319 +Ni 1.24481773 3.60553618 12.09645949 +Ni 3.74657613 3.61907635 12.03903325 +Ni 6.28085842 3.62238133 12.04862364 +Ni 2.52432822 5.81231278 12.0955561 +Ni 5.01682446 5.81183772 12.05931571 +Ni 7.533896 5.80846322 12.09250556 +Ni 0.00886954 -0.0065115 14.24073576 +Ni 2.50713733 0.02624925 14.12627417 +Ni 5.03940027 0.0217755 14.09711728 +Ni 1.28463595 2.23459334 14.1717967 +Ni 3.75640395 2.17311598 14.0535274 +Ni 6.24642372 2.22602428 14.24744542 +Ni 2.48923084 4.37487534 14.07243662 +Ni 4.95941244 4.31995605 14.01496196 +Ni 7.5134978 4.37220658 14.14170794 +N 5.87073817 4.30878089 16.51169741 +C 6.19524921 3.75565202 15.36734914 +H 5.4306091 3.74806584 17.23768693 +H 5.49691963 5.49154826 16.32954872 +O 5.16119561 7.92375508 16.27705495 +N 5.10326773 6.5615396 15.59332862 +H 4.26984668 8.02315214 16.65742511 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 58, +label = "OC[Pt] + O=CC#[Pt] <=> OC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.97441e-15,'m^2/(molecule*s)'), n=1.60091, Ea=(-542.245,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01872, dn = +|- 0.00239011, dEa = +|- 0.0150528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01707228 1.47626172 12.07971795 +Ni 2.49902141 1.44682154 12.07495685 +Ni 5.02576501 1.46357107 12.07328746 +Ni 1.26453454 3.63463248 12.0636802 +Ni 3.7745014 3.64523275 12.09356416 +Ni 6.24860898 3.64752364 12.10743779 +Ni 2.50673468 5.80528137 12.06855337 +Ni 5.00698713 5.79268507 12.08839757 +Ni 7.51304538 5.81391575 12.06246217 +Ni -0.06299911 0.07130327 14.10482296 +Ni 2.50834562 0.01443896 14.16046907 +Ni 4.99818482 0.01253347 14.07186294 +Ni 1.23966778 2.21574694 14.07605356 +Ni 3.71579551 2.16494953 14.05106278 +Ni 6.2485081 2.22925208 14.18664369 +Ni 2.5011939 4.36347751 14.10626028 +Ni 5.01536296 4.36496716 14.47935903 +Ni 7.58613442 4.38347139 14.03849646 +O 6.42273496 3.39538758 16.84067723 +C 5.58239268 2.94491283 15.86159054 +H 4.93846116 2.2113915 16.35611325 +H 4.24069844 3.82242143 15.67168449 +H 7.05859367 4.03645173 16.47354223 +O 4.1291395 5.5797423 17.54600152 +C 4.64797722 6.37314021 16.77136433 +C 4.9509434 6.07973721 15.35741652 +H 4.92352763 7.39740279 17.0926036 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 59, +label = "O=CC[Pt] + O[Pt] <=> O=CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92657e-07,'m^2/(molecule*s)'), n=0.639343, Ea=(-491.033,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03082, dn = +|- 0.00391027, dEa = +|- 0.0246268 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01723899 1.44867102 12.07908726 +Ni 2.50105251 1.44718916 12.06571105 +Ni 5.03746441 1.42969986 12.14658901 +Ni 1.24687599 3.62431837 12.05442797 +Ni 3.76015212 3.62163429 12.06921058 +Ni 6.26155145 3.61709705 12.07491041 +Ni 2.48914295 5.8077516 12.09159276 +Ni 5.00866015 5.79323919 12.07276864 +Ni 7.53796298 5.80033606 12.08913776 +Ni -0.02014676 0.01284562 14.07493108 +Ni 2.4709653 0.0152384 14.05615112 +Ni 4.98778039 -0.00656096 14.26246183 +Ni 1.25385683 2.16114246 14.07560368 +Ni 3.72895052 2.16679572 14.07230447 +Ni 6.27778225 2.22514962 14.20973418 +Ni 2.50870242 4.33834134 14.05165221 +Ni 4.9582842 4.36910683 14.11244034 +Ni 7.49775907 4.31939979 14.06499528 +O 5.33958157 2.74991561 17.30725436 +C 7.13184453 3.45797937 15.82323146 +C 5.79300397 3.46499877 16.42085172 +H 7.80888599 2.78895844 16.36854969 +H 7.71650557 4.73004395 16.00047588 +H 5.12153171 4.3239148 16.02837385 +O 8.45152771 5.81358264 16.09782611 +H 8.17407324 6.48011408 16.74857478 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 60, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76866e-09,'m^2/(molecule*s)'), n=0.0340702, Ea=(-244.994,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00815, dn = +|- 0.00104521, dEa = +|- 0.00658272 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.001223 1.45339129 12.05420883 +Ni 2.51885131 1.44122975 12.06210323 +Ni 5.01780926 1.44149484 12.06435738 +Ni 1.26177238 3.63182985 12.08121777 +Ni 3.76727514 3.6268138 12.07782741 +Ni 6.27333511 3.63510149 12.07702067 +Ni 2.52477619 5.81178878 12.09205004 +Ni 5.01053767 5.81263215 12.09031313 +Ni 7.53411205 5.78142628 12.08760992 +Ni 0.00706132 0.0900929 14.18548216 +Ni 2.54187696 -0.01467813 14.0848248 +Ni 5.00572714 -0.01270335 14.08649128 +Ni 1.33911768 2.18905609 14.1137311 +Ni 3.77089957 2.18376394 14.08181205 +Ni 6.20293888 2.20094388 14.11122178 +Ni 2.54060786 4.39425129 14.09935065 +Ni 4.99828058 4.39608483 14.09765357 +Ni 7.5354163 4.2935475 14.17067362 +O 8.74044846 1.7158796 17.42146756 +C 7.52815053 2.19296124 16.83048219 +C 7.53471314 2.18319766 15.32958634 +H 6.65856407 1.62372849 17.19124228 +H 7.41352823 3.22542709 17.17757296 +H 8.93087634 0.84327746 17.04681787 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 61, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.66774e-06,'m^2/(molecule*s)'), n=0.138885, Ea=(-229.509,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02878, dn = +|- 0.00365539, dEa = +|- 0.0230216 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01958111 1.46402661 12.07996274 +Ni 2.49616557 1.43408401 12.08114708 +Ni 5.02476601 1.46867291 12.08745815 +Ni 1.24563144 3.6243299 12.06905048 +Ni 3.75510447 3.6295382 12.07852279 +Ni 6.26098348 3.64236844 12.07179346 +Ni 2.50392816 5.80117273 12.07033759 +Ni 5.00580632 5.80289358 12.08613288 +Ni 7.52429691 5.80620704 12.07731686 +Ni -0.0541263 0.05962379 14.08365269 +Ni 2.50008204 -0.02620691 14.14909409 +Ni 5.02895368 0.04980099 14.08706617 +Ni 1.25718478 2.15270058 14.08277472 +Ni 3.71417944 2.15178295 14.07994058 +Ni 6.26111516 2.24355452 14.16407513 +Ni 2.47094506 4.35620432 14.06767926 +Ni 4.87546916 4.36658146 14.15944424 +Ni 7.60248521 4.36394681 14.12189349 +C 4.60532226 4.29097831 17.33889328 +C 5.26188234 4.3305581 16.17642345 +C 6.3335872 4.34555738 15.37878018 +H 5.15564653 4.26912657 18.27455905 +H 3.52460887 4.28747096 17.38845178 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 62, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3018e-13,'m^2/(molecule*s)'), n=1.56996, Ea=(-1050.62,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03642, dn = +|- 0.00460846, dEa = +|- 0.029024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00088785 1.45859736 12.06641657 +Ni 2.51027382 1.45120984 12.07279073 +Ni 5.0237154 1.46462733 12.05896487 +Ni 1.25805228 3.63736829 12.06728964 +Ni 3.77951496 3.64889676 12.10440279 +Ni 6.25596572 3.65386892 12.11217026 +Ni 2.51703128 5.81171411 12.07733242 +Ni 5.01841346 5.79050584 12.08230643 +Ni 7.53235278 5.80985135 12.07438251 +Ni 0.00340354 0.0155677 14.13329426 +Ni 2.50370486 -0.00166062 14.13328102 +Ni 5.02735749 0.0098856 14.09761459 +Ni 1.26501068 2.21438788 14.0515298 +Ni 3.72211837 2.166608 14.10522781 +Ni 6.34270926 2.17003116 14.10734671 +Ni 2.49219249 4.37378199 14.08630106 +Ni 5.03733567 4.39869967 14.81460008 +Ni 7.57576149 4.37646318 14.08797361 +O 4.99000425 2.46772363 17.89728098 +C 4.99918649 2.67715435 16.72532603 +C 5.03587408 2.44544575 15.38800281 +H 4.92870879 4.17770666 16.33732819 +N 1.24592395 0.13307111 16.75062356 +C 1.21956818 -0.31688389 15.47392145 +H 1.83356977 -0.30318862 17.44814403 +H 0.89599017 1.0564674 16.96584042 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 63, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06615e-05,'m^2/(molecule*s)'), n=-0.709766, Ea=(-418.4,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03533, dn = +|- 0.00447333, dEa = +|- 0.0281729 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.01132173 1.44256828 12.08433328 +Ni 2.53810169 1.45207951 12.09801279 +Ni 5.03393755 1.45372284 12.05582993 +Ni 1.25900858 3.62170165 12.06902234 +Ni 3.77225979 3.61750289 12.09268455 +Ni 6.27415457 3.64236333 12.06061222 +Ni 2.52146704 5.80497998 12.08703182 +Ni 4.99926037 5.7928172 12.1301956 +Ni 7.52541658 5.8079732 12.0639032 +Ni -0.00620265 -0.01277249 14.30278678 +Ni 2.47786911 -0.02364872 14.09099306 +Ni 4.9721908 -0.03513661 14.09497363 +Ni 1.30917195 2.1759576 14.0798982 +Ni 3.74347426 2.14946004 14.21578819 +Ni 6.39642834 2.26679004 14.08914424 +Ni 2.4987021 4.33038193 14.08532619 +Ni 5.02885785 4.31690583 14.18169984 +Ni 7.56726419 4.38631651 14.06246945 +N 5.10793308 2.53694153 15.47691316 +C 5.12625544 2.9226392 16.89796862 +H 6.14939957 3.08582767 17.24665999 +H 4.55645319 3.84631667 17.02309387 +H 4.66343181 2.13798759 17.50311586 +O 7.32237648 0.06766649 17.2959676 +C 6.89479428 0.35468156 16.21784079 +C 5.97691426 0.90391866 15.34606813 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 64, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.01188e-07,'m^2/(molecule*s)'), n=0.148695, Ea=(-410.032,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02221, dn = +|- 0.00282967, dEa = +|- 0.0178212 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01288934 1.43546725 12.12329742 +Ni 2.50057998 1.44279205 12.05806758 +Ni 5.03083798 1.45868459 12.08416476 +Ni 1.23991931 3.63255103 12.08834574 +Ni 3.75361918 3.62561435 12.06376245 +Ni 6.28393107 3.628726 12.06407744 +Ni 2.52526466 5.80714898 12.08853855 +Ni 5.01728163 5.79911426 12.06767178 +Ni 7.54558806 5.79819683 12.08378149 +Ni -0.00930257 0.00774056 14.26596397 +Ni 2.55365835 0.03549386 14.11874835 +Ni 5.05673631 0.02994602 14.08777438 +Ni 1.27850428 2.19613966 14.07505258 +Ni 3.72918623 2.14814631 14.06843004 +Ni 6.26857611 2.2200417 14.17690323 +Ni 2.47326167 4.3472717 14.08123749 +Ni 4.93516065 4.2704688 14.09444375 +Ni 7.56642294 4.37113229 14.21472582 +N 6.21355857 4.03902967 15.49155758 +C 6.23631177 3.63898501 16.90224258 +H 6.8753701 2.75890651 17.01268891 +H 6.64931347 4.44529304 17.51733504 +H 5.23043446 3.39750412 17.25881842 +C 3.64943144 6.11296431 17.3501896 +C 4.20374164 6.02554861 16.1368226 +C 5.29604261 5.6756162 15.37866027 +H 2.6202439 6.42258365 17.48439015 +H 4.22532489 5.88895923 18.24430825 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 65, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.72252e-19,'m^2/(molecule*s)'), n=2.58317, Ea=(-507.692,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04057, dn = +|- 0.00512371, dEa = +|- 0.032269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0191634 1.4393738 12.11674353 +Ni 2.49613538 1.43399354 12.06546654 +Ni 5.03649649 1.45290176 12.06597691 +Ni 1.25947496 3.61725052 12.04325276 +Ni 3.7814381 3.63687824 12.08061588 +Ni 6.25441163 3.62834292 12.11898093 +Ni 2.52589772 5.80500454 12.06879539 +Ni 5.01698111 5.78170073 12.12358139 +Ni 7.51642488 5.81581 12.071484 +Ni 0.03460709 -0.019673 14.22759977 +Ni 2.57345679 0.01710706 14.15296679 +Ni 5.06664826 0.00047673 14.05808569 +Ni 1.24839105 2.20332374 14.05462833 +Ni 3.73956875 2.15958859 14.01799231 +Ni 6.25802993 2.18589894 14.253685 +Ni 2.50294958 4.34838176 14.05700904 +Ni 5.03748533 4.29294243 14.36771641 +Ni 7.60280536 4.36959043 14.01665262 +O 6.71250272 3.37463154 16.77055581 +C 4.6578377 2.303529 16.84841426 +C 5.68825348 2.9660775 15.9429507 +H 3.68319234 2.1888153 16.36797178 +H 4.52667898 2.88548542 17.76824265 +H 5.00852525 1.30682057 17.13097721 +H 4.80287457 4.42075593 15.86641084 +H 7.45779179 3.70187241 16.22568464 +O 5.83499538 6.47589091 16.06356473 +C 3.77293586 5.98159746 17.16143916 +C 4.64201908 6.01093952 15.90930983 +H 2.84570502 5.43523907 16.99218725 +H 4.33384053 5.52801866 17.98622913 +H 3.54414902 7.01454464 17.43669547 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 66, +label = "O=CC[Pt] + CC#[Pt] <=> O=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92491e-10,'m^2/(molecule*s)'), n=0.641333, Ea=(-466.643,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06661, dn = +|- 0.00830861, dEa = +|- 0.0523274 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01169356 1.44952463 12.09178775 +Ni 2.51515226 1.45252105 12.08369022 +Ni 5.02192948 1.44685607 12.06591018 +Ni 1.24914518 3.62235075 12.05528887 +Ni 3.77502322 3.63030849 12.09788282 +Ni 6.25427259 3.63181992 12.09957082 +Ni 2.51644946 5.80244884 12.06980659 +Ni 5.01449946 5.79155052 12.08173089 +Ni 7.515825 5.80458574 12.06844647 +Ni 0.00525896 -0.00322056 14.16534993 +Ni 2.50053502 0.01024011 14.15822801 +Ni 5.0212457 -0.03698778 14.07825453 +Ni 1.26169497 2.19656338 14.05773836 +Ni 3.77930895 2.13274254 14.12504707 +Ni 6.28799925 2.12848931 14.13117619 +Ni 2.46618258 4.34713393 14.06103687 +Ni 5.01056375 4.35135746 14.33893619 +Ni 7.57182942 4.35365454 14.06007357 +O 4.10493877 1.69972051 17.53241744 +C 4.94906264 2.79900521 15.5800401 +C 3.97766324 2.58138421 16.68684887 +H 5.94460069 2.4157321 15.95383808 +H 5.12209138 4.50680873 15.82871801 +H 3.11589713 3.27960969 16.70769302 +C 5.00300848 6.37848284 16.89731285 +C 5.02956332 5.9502055 15.4490227 +H 4.90688106 7.46379987 16.9686969 +H 4.15732817 5.92638135 17.4285266 +H 5.92825065 6.0949594 17.4115882 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 67, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42609e-10,'m^2/(molecule*s)'), n=1.48124, Ea=(-1030.64,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01898, dn = +|- 0.0024221, dEa = +|- 0.0152543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00515415 1.45393381 12.05760511 +Ni 2.51273181 1.44779592 12.05665719 +Ni 5.03554939 1.45005633 12.08234588 +Ni 1.24572252 3.65436182 12.06097115 +Ni 3.76957226 3.64056293 12.08243926 +Ni 6.27452978 3.62845668 12.09103533 +Ni 2.51073507 5.80953414 12.06359525 +Ni 5.02344046 5.79760064 12.09105683 +Ni 7.5125576 5.807487 12.1174633 +Ni -0.00171276 0.00412401 14.11564721 +Ni 2.49516085 0.04614597 14.25553611 +Ni 5.02672865 0.01001426 14.08672681 +Ni 1.29878599 2.21013044 14.04195471 +Ni 3.7833189 2.17856237 14.06030766 +Ni 6.2707826 2.20208842 14.16229983 +Ni 2.51706943 4.37791783 14.06183327 +Ni 5.01806024 4.32744251 14.17955078 +Ni 7.50050095 4.37525706 14.16182304 +C 5.44996518 3.56169358 16.70010077 +C 5.37712309 4.60495944 17.55939268 +C 6.57692064 3.25386622 15.81003337 +H 4.64995507 2.8230287 16.72517193 +H 4.5423803 4.72035301 18.23952986 +H 6.15225193 5.36368437 17.58530839 +H 7.42949565 3.95613945 16.02958601 +N 0.75254439 1.27957333 16.50945344 +C 1.18411308 0.80990796 15.37132834 +H 1.36075487 1.37366513 17.3196861 +H -0.17651052 2.11535942 16.30274689 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 68, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.77491e-09,'m^2/(molecule*s)'), n=0.975736, Ea=(-248.737,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00162, dn = +|- 0.000208909, dEa = +|- 0.0013157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00473973 1.43875687 12.08645879 +Ni 2.50551983 1.45056949 12.07783292 +Ni 5.02005951 1.44964084 12.07828731 +Ni 1.24336041 3.63062795 12.08740088 +Ni 3.76007138 3.62546755 12.07319197 +Ni 6.27682349 3.6211089 12.0783294 +Ni 2.5217379 5.79985849 12.08633522 +Ni 5.01967105 5.79869975 12.05740321 +Ni 7.5313284 5.79880063 12.08140013 +Ni 0.02584647 -0.01303343 14.14289711 +Ni 2.54574385 0.04819092 14.15227859 +Ni 5.05616924 0.00450524 14.09519822 +Ni 1.2537641 2.20001595 14.09243075 +Ni 3.76983691 2.17510405 14.09048725 +Ni 6.29100848 2.14338361 14.09387644 +Ni 2.49177901 4.34104765 14.09074641 +Ni 5.00024958 4.29699819 14.13348119 +Ni 7.5069882 4.36370477 14.14896333 +O 5.64227403 5.44106652 16.70744449 +C 5.65188115 5.42670326 15.38145374 +H 5.16299481 4.66724333 17.05627274 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 69, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.18112e-13,'m^2/(molecule*s)'), n=1.393, Ea=(-523.407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03191, dn = +|- 0.00404757, dEa = +|- 0.0254915 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01278242 1.43384676 12.09779519 +Ni 2.48927053 1.44780372 12.0856808 +Ni 5.03078643 1.44088923 12.0891356 +Ni 1.24989506 3.60927128 12.06937476 +Ni 3.76782151 3.62189802 12.0506237 +Ni 6.28741257 3.6107555 12.06423931 +Ni 2.51018068 5.80516547 12.08193493 +Ni 5.02157108 5.80506528 12.07575849 +Ni 7.55984488 5.79527356 12.11435608 +Ni 0.06355503 -0.07408826 14.13589102 +Ni 2.55291198 -0.00495399 14.08289674 +Ni 5.06388577 0.02385969 14.27431746 +Ni 1.24117071 2.1664102 14.13930194 +Ni 3.7231241 2.17218666 14.0528808 +Ni 6.20980038 2.21178119 14.1720364 +Ni 2.50966428 4.31746041 14.04160673 +Ni 5.02596405 4.34992822 14.02802255 +Ni 7.55769179 4.36232143 14.12416527 +C 5.14049284 2.88961551 17.01730698 +C 7.47400744 2.74769798 15.92652801 +C 6.11182771 2.33521264 16.02594254 +H 5.43025853 2.57930587 18.02866571 +H 4.11859918 2.55425634 16.83614887 +H 5.15873628 3.98763151 16.99212409 +H 7.73297972 3.70488924 16.39850159 +H 8.25954211 1.98552576 16.09476951 +O 5.08938889 -0.09565522 17.11053849 +O 7.10779258 -0.25842761 16.10283651 +C 5.89405156 0.13427889 16.01883866 +H 5.65638625 -0.47589712 17.80845129 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 70, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt]CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46122e-06,'m^2/(molecule*s)'), n=0.0507402, Ea=(-722.893,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0114, dn = +|- 0.00146033, dEa = +|- 0.0091971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02515886 1.4651448 12.10090924 +Ni 2.50012658 1.42453133 12.09433171 +Ni 5.03658135 1.46461872 12.10347244 +Ni 1.2559867 3.60677731 12.05624346 +Ni 3.7523404 3.60775887 12.05707993 +Ni 6.26863954 3.61904023 12.07194995 +Ni 2.50841297 5.79532928 12.07511178 +Ni 5.01130463 5.81034524 12.0787668 +Ni 7.52671067 5.81224774 12.07620586 +Ni -0.03878621 0.05256885 14.09599387 +Ni 2.50652013 -0.09087758 14.21804777 +Ni 5.04029185 0.04799456 14.09466025 +Ni 1.26622701 2.15030507 14.08308471 +Ni 3.72247314 2.14933169 14.08218557 +Ni 6.25964689 2.25122589 14.39471919 +Ni 2.50157267 4.35134426 14.08005442 +Ni 4.9074188 4.37803501 14.08922731 +Ni 7.61966506 4.37583273 14.07934821 +C 6.28259813 3.81294647 16.67894053 +C 6.29325974 2.29828466 16.39867023 +C 6.27066036 4.34835613 15.27956925 +H 5.39418189 4.12811601 17.23821771 +H 7.17186819 4.14342523 17.22827297 +H 7.20536227 1.80036741 16.72414944 +H 5.4034765 1.77931469 16.7516849 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 71, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04434e-13,'m^2/(molecule*s)'), n=1.45203, Ea=(-471.046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00766, dn = +|- 0.000983676, dEa = +|- 0.00619517 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.01140362 1.43999511 12.05360164 +Ni 2.53176121 1.45505568 12.0990281 +Ni 5.01226661 1.45734278 12.05711101 +Ni 1.25544875 3.63104252 12.07364398 +Ni 3.7776139 3.62651499 12.09710628 +Ni 6.25875757 3.65336045 12.06425647 +Ni 2.52192955 5.8008939 12.07673118 +Ni 5.00971676 5.80606677 12.12390794 +Ni 7.52427823 5.80911533 12.06269704 +Ni -0.00315291 0.0232781 14.2733563 +Ni 2.51160793 0.00793731 14.09638742 +Ni 5.02819277 -0.00595363 14.10408002 +Ni 1.27917686 2.18198473 14.0711413 +Ni 3.77705295 2.208573 14.23644513 +Ni 6.32913724 2.17972421 14.03144374 +Ni 2.49780847 4.33312808 14.10634702 +Ni 4.98603348 4.36244202 14.21771349 +Ni 7.52981372 4.3710745 14.06012166 +C 3.18283682 3.66685736 16.85880276 +C 4.22813127 3.27094441 15.80971686 +H 2.44821182 4.40856834 16.5150421 +H 2.60726429 2.79166787 17.17520098 +H 3.66834619 4.09906187 17.74089041 +H 5.22896177 3.68868806 16.07685393 +O 5.80624274 1.15272155 16.51802408 +C 6.21512588 0.82300343 15.34501371 +H 5.01801709 1.96268581 16.33097844 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 72, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97709e-19,'m^2/(molecule*s)'), n=2.58451, Ea=(-469.489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06165, dn = +|- 0.00770757, dEa = +|- 0.0485421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01384279 1.44938984 12.10681049 +Ni 2.50609171 1.43904158 12.04227294 +Ni 5.04807226 1.4457083 12.09184973 +Ni 1.25434587 3.62403242 12.07431209 +Ni 3.79006054 3.62252961 12.06085811 +Ni 6.28942541 3.59462437 12.11265818 +Ni 2.52556557 5.79647226 12.06394484 +Ni 5.01973853 5.78414462 12.09533482 +Ni 7.55668616 5.79458579 12.08821095 +Ni 0.04382473 -0.05532845 14.12794624 +Ni 2.53715097 0.0125584 14.04624042 +Ni 5.08046318 -0.02442363 14.13579403 +Ni 1.29826554 2.17219787 14.05391063 +Ni 3.71844079 2.14963865 14.03475192 +Ni 6.21387976 2.18111482 14.42426859 +Ni 2.54911807 4.30158123 14.05374716 +Ni 5.06927638 4.33031076 14.17276284 +Ni 7.59686964 4.37242158 14.12799103 +O 7.01195694 4.16923322 16.24895569 +C 4.77582383 3.54487859 16.98596835 +C 5.74452453 3.567908 15.80843441 +H 3.86151889 3.00908355 16.72680015 +H 4.49405039 4.57261711 17.24480711 +H 5.22946389 3.0891186 17.87493448 +H 6.22143853 2.07991792 15.94553386 +H 6.81390467 5.04187654 16.63314234 +C 5.61208686 0.15575269 16.95462847 +C 6.26855077 0.53339933 15.61592453 +H 4.56467087 0.45954919 17.00009941 +H 5.65992382 -0.93082728 17.0743347 +H 6.1369204 0.60292424 17.80937985 +H 7.38068161 0.33864309 15.82349121 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 73, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60506e-12,'m^2/(molecule*s)'), n=2.30557, Ea=(-1058.88,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05303, dn = +|- 0.00665688, dEa = +|- 0.0419249 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01148679 1.46080651 12.08714836 +Ni 2.5127166 1.44921845 12.07283385 +Ni 5.04032427 1.45977202 12.10145723 +Ni 1.25733709 3.63011319 12.06290721 +Ni 3.76749156 3.63258119 12.06947591 +Ni 6.27987013 3.60104029 12.1149036 +Ni 2.51552143 5.80362669 12.05768636 +Ni 5.02611354 5.80305341 12.06841362 +Ni 7.51803374 5.80561242 12.0824224 +Ni -0.00099281 0.0055035 14.10484719 +Ni 2.53436981 0.01670608 14.2076246 +Ni 5.03534732 -0.00334825 14.05818754 +Ni 1.26720207 2.20185156 14.10581765 +Ni 3.78317246 2.21007966 14.08102172 +Ni 6.23809339 2.22601838 14.41416032 +Ni 2.51473914 4.36864 14.07463864 +Ni 5.01714073 4.35109311 14.08153572 +Ni 7.55130478 4.36979766 14.07795084 +O 5.03963042 1.56946955 16.93638342 +C 6.23429963 3.55208952 17.19546579 +C 6.07979693 2.28543083 16.38919904 +H 7.1027957 4.12408647 16.86742367 +H 5.34214111 4.18351818 17.1109547 +H 6.35163071 3.29369493 18.25625774 +H 4.91878541 0.75198199 16.4135949 +N 0.86476572 0.96060688 16.58391616 +C 1.24909198 0.70310776 15.36918388 +H 1.51356819 1.10885065 17.35246667 +H -0.23058572 1.563768 16.53554702 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 74, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.13517e-11,'m^2/(molecule*s)'), n=0.486732, Ea=(-453.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0569, dn = +|- 0.00713001, dEa = +|- 0.0449046 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02325753 1.43638022 12.11728284 +Ni 2.49931998 1.44882262 12.04625754 +Ni 5.03519501 1.45274904 12.06892647 +Ni 1.24194211 3.61460946 12.06398516 +Ni 3.78654041 3.63441905 12.08058942 +Ni 6.25533614 3.63576567 12.12114456 +Ni 2.52368252 5.80482592 12.06981363 +Ni 5.01045658 5.78500186 12.1140927 +Ni 7.53552187 5.78636724 12.07419757 +Ni 0.01232814 -0.01182414 14.22903895 +Ni 2.5596292 0.03275274 14.04397967 +Ni 5.04022373 0.01259447 14.06058886 +Ni 1.2594409 2.1518794 14.06373226 +Ni 3.73129826 2.14749706 14.04467582 +Ni 6.25514002 2.19976717 14.21000524 +Ni 2.48827113 4.3188685 14.02039388 +Ni 5.00442864 4.34848723 14.38813643 +Ni 7.58492037 4.38410428 14.12255243 +O 7.19923326 3.80750417 16.26738751 +C 5.28775649 2.52490396 17.03575998 +C 5.95278074 3.18364329 15.83848041 +H 4.29197942 2.15985868 16.78038413 +H 5.19489051 3.21684271 17.88778515 +H 5.90127782 1.67718491 17.35644939 +H 5.02958121 4.46110932 15.92929904 +H 7.04095539 4.40574554 17.02220161 +N 3.26969389 5.43341202 16.87055168 +C 4.26314896 5.71282962 15.93333541 +H 3.34223405 5.80524879 17.80589216 +H 2.34333614 5.19055783 16.54947426 +H 5.07387051 6.25296681 16.43901513 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 75, +label = "O=CC[Pt] + [Pt]C#N <=> O=CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.66266e-07,'m^2/(molecule*s)'), n=0.588684, Ea=(-467.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06323, dn = +|- 0.00789863, dEa = +|- 0.0497454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01050565 1.45259739 12.09553248 +Ni 2.51844354 1.46477431 12.08208759 +Ni 5.03240973 1.44698109 12.11434552 +Ni 1.25174397 3.61256661 12.05424412 +Ni 3.7592625 3.62690014 12.05156739 +Ni 6.27384004 3.60216506 12.07527907 +Ni 2.50604503 5.80608243 12.10401395 +Ni 5.00960402 5.79677769 12.06849252 +Ni 7.53466672 5.80711583 12.07448881 +Ni -0.01050554 -0.07131854 14.13484705 +Ni 2.48984388 -0.01259315 14.04336452 +Ni 4.97590247 -0.04938448 14.18277419 +Ni 1.25027761 2.18846161 14.13186354 +Ni 3.74497392 2.22474523 14.1324659 +Ni 6.26502479 2.20265691 14.3016473 +Ni 2.47570205 4.32376514 14.05353361 +Ni 5.00622142 4.35464697 14.05444896 +Ni 7.51925876 4.36361221 14.03689364 +O 4.58870883 0.16007975 16.11886755 +C 4.86697099 2.51568437 15.76115428 +C 4.44270583 1.37266279 16.50088172 +H 4.82144293 3.44395269 16.33750222 +H 6.55565466 2.12183383 15.86315753 +H 3.97137492 1.51628449 17.48157549 +N 7.95316239 0.41554417 16.21717505 +C 7.69003628 1.40944114 15.54709159 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 76, +label = "[Pt]CCC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82856e-06,'m^2/(molecule*s)'), n=0.363249, Ea=(-940.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04493, dn = +|- 0.00566287, dEa = +|- 0.0356646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *4 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0113034 1.44025328 12.12454222 +Ni 2.51150046 1.44661781 12.06456483 +Ni 5.03801185 1.4532225 12.08838131 +Ni 1.25716238 3.62284198 12.05628305 +Ni 3.7772414 3.63156615 12.06486598 +Ni 6.28374013 3.60178643 12.09893514 +Ni 2.52411848 5.80691538 12.07917349 +Ni 5.01410351 5.80124162 12.0763258 +Ni 7.53431253 5.79263367 12.06698428 +Ni 0.01732976 -0.00854975 14.31394619 +Ni 2.55522853 0.02072948 14.12624707 +Ni 5.0003024 -0.00729762 14.12027757 +Ni 1.28711588 2.21577382 14.06869305 +Ni 3.74268211 2.19365522 14.06777765 +Ni 6.25632926 2.23376623 14.38746302 +Ni 2.49674153 4.30900715 14.06424554 +Ni 5.0367021 4.33638665 14.1417157 +Ni 7.56036412 4.3536227 14.06441372 +C 5.90791608 1.18465347 16.79943237 +C 6.14386797 2.63862426 16.38729775 +C 6.13031447 0.62555729 15.41947451 +H 4.88394528 1.00472389 17.13889797 +H 6.59953296 0.81525838 17.56563619 +H 5.33164032 3.31368633 16.6349418 +H 7.1170005 3.02943917 16.67879374 +C 5.19893914 5.74391385 15.34913652 +H 5.41414194 5.64404407 16.41741534 +H 3.72409584 6.36804464 15.78622006 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 77, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9528e-13,'m^2/(molecule*s)'), n=0.78122, Ea=(-520.509,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0473, dn = +|- 0.00595407, dEa = +|- 0.0374986 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0183536 1.46849192 12.12984127 +Ni 2.49537599 1.46147971 12.08461633 +Ni 5.04866897 1.46759945 12.10702842 +Ni 1.25458413 3.61423602 12.07515477 +Ni 3.76778652 3.6298617 12.05435013 +Ni 6.28295491 3.59494233 12.10833584 +Ni 2.51375993 5.80647079 12.05810781 +Ni 5.01579163 5.80573783 12.06683953 +Ni 7.52967887 5.8033707 12.05456373 +Ni -0.00551978 -0.00868555 14.08648092 +Ni 2.52776694 0.0014563 14.06209956 +Ni 5.01743496 0.00267078 14.05987991 +Ni 1.29117424 2.21776466 14.15991533 +Ni 3.77312952 2.18954975 14.04513396 +Ni 6.27379857 2.16040025 14.55939321 +Ni 2.52846585 4.37490688 14.05893359 +Ni 5.01426718 4.37229445 14.04754657 +Ni 7.54867268 4.40189117 14.05351104 +O 4.52434247 0.79435212 17.14811045 +C 4.67764645 2.22877723 17.35039263 +C 5.86906489 2.88099026 16.63225822 +H 4.80491293 2.33663848 18.42896303 +H 3.74535569 2.7178285 17.05592233 +H 5.55421829 3.78902627 16.09774812 +H 6.63783971 3.2223754 17.325892 +H 4.03369709 0.6595365 16.312356 +O -0.42465364 0.53226857 16.84676581 +O 0.95914432 2.11615479 16.12308938 +C -0.21197239 1.61939895 16.07884843 +H -1.40907505 0.37205308 16.91051448 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 78, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37549e-06,'m^2/(molecule*s)'), n=0.627063, Ea=(-396.913,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07544, dn = +|- 0.00937086, dEa = +|- 0.0590174 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00929472 1.46479598 12.09673002 +Ni 2.49078144 1.46717289 12.11708427 +Ni 5.01919327 1.46001929 12.07621233 +Ni 1.24780307 3.6071738 12.10773066 +Ni 3.76137551 3.61070796 12.0818798 +Ni 6.27089256 3.63550579 12.05690314 +Ni 2.50205613 5.79815951 12.05191664 +Ni 5.02205341 5.81252027 12.06006537 +Ni 7.51145537 5.80359623 12.09208586 +Ni -0.02719243 -0.02007755 14.04867413 +Ni 2.49084129 0.0597425 14.16477483 +Ni 5.04696889 0.01011996 14.04651601 +Ni 1.21243139 2.15650315 14.43340591 +Ni 3.8240827 2.2200136 14.14751846 +Ni 6.26614145 2.23534889 14.10105413 +Ni 2.53024321 4.38792974 14.06462536 +Ni 4.99585741 4.40861693 14.06190529 +Ni 7.50486971 4.40959557 14.11839269 +C 6.70462734 2.48152096 16.78548048 +C 7.32053017 3.00904169 15.563625 +C 6.27351957 3.25713792 17.80208374 +H 6.53658284 1.40977227 16.83412439 +H 7.58313692 4.09864891 15.82970646 +H 8.99863027 2.23286369 15.91516519 +H 5.75624994 2.82535196 18.64907608 +H 6.41256315 4.33310857 17.79625096 +O 1.95710127 0.34488282 16.91958969 +O 3.57080709 1.66783697 16.09131546 +C 2.44177171 1.10570992 15.8642795 +H 1.16064562 -0.11796328 16.60511075 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 79, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04931e-16,'m^2/(molecule*s)'), n=0.894994, Ea=(-518.06,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.00235321, dEa = +|- 0.0148205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00339431 1.44887995 12.05336354 +Ni 2.50708291 1.44668504 12.05405706 +Ni 5.02183961 1.43912623 12.06227252 +Ni 1.24162401 3.63793297 12.11628192 +Ni 3.74851077 3.63355175 12.08830152 +Ni 6.29105676 3.63621197 12.10117259 +Ni 2.50379623 5.79153125 12.07909377 +Ni 5.01346635 5.79691431 12.05554486 +Ni 7.52980904 5.76179127 12.11694515 +Ni 0.00269303 0.01498372 14.06315983 +Ni 2.46804223 0.01740743 14.06470711 +Ni 4.97721282 0.00284137 14.10587356 +Ni 1.24985008 2.14380587 14.04871414 +Ni 3.75775693 2.16326107 14.05663265 +Ni 6.26157535 2.15058271 14.03997312 +Ni 2.53268403 4.33816971 14.17286598 +Ni 5.0020598 4.36073249 14.05154244 +Ni 7.49589521 4.38798389 14.45937197 +O 7.18350092 1.80780619 17.89805717 +C 8.03158649 2.81027635 17.29524046 +C 7.13257679 3.72448866 16.48401298 +H 8.77778276 2.33523587 16.64287071 +H 8.5715268 3.3668134 18.07050701 +H 6.41674746 3.06524046 15.95506644 +H 6.51287322 4.37632727 17.09557147 +H 7.74915379 1.15073214 18.32490273 +O 9.66788349 4.7432841 16.05698714 +C 8.07677582 6.26513577 16.96492072 +C 8.44738775 5.16760905 15.97347808 +H 7.04298845 6.59045863 16.85079602 +H 8.23472119 5.88799287 17.9834706 +H 8.7481722 7.11673003 16.83396558 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 80, +label = "OC[Pt] + CC#[Pt] <=> OC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.98349e-15,'m^2/(molecule*s)'), n=1.52844, Ea=(-498.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01405, dn = +|- 0.00179749, dEa = +|- 0.0113205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01319498 1.44957641 12.11102495 +Ni 2.5020222 1.43839412 12.05945511 +Ni 5.03906281 1.44647302 12.09268328 +Ni 1.26236476 3.61616595 12.06022924 +Ni 3.78488261 3.63050411 12.07823376 +Ni 6.27676087 3.59672826 12.11314053 +Ni 2.51838013 5.79939337 12.07044919 +Ni 5.02232812 5.78120201 12.09533269 +Ni 7.53813067 5.8047931 12.06845076 +Ni 0.01331621 -0.0029487 14.1592672 +Ni 2.51361129 -0.00165624 14.07682824 +Ni 5.03476856 -0.0088919 14.1797269 +Ni 1.28615758 2.19039438 14.0876182 +Ni 3.71008773 2.15614877 14.04706836 +Ni 6.27367362 2.21761254 14.40000551 +Ni 2.52204068 4.3215551 14.07666767 +Ni 5.0451172 4.34649721 14.21169866 +Ni 7.5858924 4.37988744 14.03472697 +O 6.31008854 4.11681224 16.80700697 +C 5.5142544 3.4788469 15.87225948 +H 4.65771282 3.09783892 16.44007577 +H 6.08556826 2.0017043 15.88251906 +H 7.03087434 4.58936027 16.34540227 +C 6.38819927 0.12237918 16.89796524 +C 6.30633657 0.54480169 15.44633485 +H 7.17738865 0.66857731 17.4258584 +H 5.44041235 0.30890294 17.41914894 +H 6.6089778 -0.94540787 16.96755861 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 81, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.57506e-10,'m^2/(molecule*s)'), n=0.472411, Ea=(-529.219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00779, dn = +|- 0.000999399, dEa = +|- 0.00629419 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00535943 1.43003614 12.06859823 +Ni 2.50439468 1.43349559 12.06849347 +Ni 5.02954992 1.43428382 12.07119371 +Ni 1.24329059 3.6076509 12.06314941 +Ni 3.7668761 3.6175507 12.06827488 +Ni 6.26727455 3.61602567 12.07133585 +Ni 2.5115173 5.79597046 12.08323492 +Ni 5.00171647 5.7919925 12.11551161 +Ni 7.54596338 5.79993896 12.11383475 +Ni 0.00230969 -0.06505065 14.20211449 +Ni 2.48673909 -0.0289206 14.09845725 +Ni 4.98249541 -0.04815364 14.20390521 +Ni 1.24828296 2.14260699 14.07290213 +Ni 3.72167563 2.13829293 14.05469117 +Ni 6.28566166 2.16133462 14.11744857 +Ni 2.48003755 4.27144095 14.05424089 +Ni 5.01336181 4.30909345 14.11947065 +Ni 7.51412417 4.30835967 14.08115734 +O 3.26473999 1.98708202 17.92051196 +O 4.6483656 3.21929851 16.67915073 +O 2.68863944 4.11269285 17.36698091 +C 3.50677496 3.18942485 17.30668826 +H 2.39928618 2.06371636 18.35076426 +N 6.34884422 -0.01149932 15.76845946 +C 5.87029711 1.19249808 15.66968882 +H 5.22735368 2.15416037 16.40943414 +H 6.34228733 -0.67132699 16.56381509 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 82, +label = "O=CC=[Pt] + NC#[Pt] <=> O=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25837e-11,'m^2/(molecule*s)'), n=1.50336, Ea=(-1026.54,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02597, dn = +|- 0.00330287, dEa = +|- 0.0208014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0256432 1.45667807 12.0890492 +Ni 2.50402728 1.44152689 12.06997577 +Ni 5.01193423 1.46083569 12.07842402 +Ni 1.27615454 3.63891064 12.07789736 +Ni 3.77989789 3.63743134 12.07066844 +Ni 6.27759407 3.61417716 12.07635428 +Ni 2.52248371 5.78923279 12.07224066 +Ni 5.02715737 5.79652173 12.11140146 +Ni 7.52064032 5.79600037 12.05862298 +Ni 0.0040844 0.0308373 14.07044307 +Ni 2.53391289 0.00560339 14.23823722 +Ni 5.0388474 -0.01454169 14.07401834 +Ni 1.20355329 2.15450845 14.04803225 +Ni 3.70438191 2.16308307 14.1215811 +Ni 6.26275001 2.20753254 14.22822606 +Ni 2.53096698 4.37551229 14.14119696 +Ni 5.10246678 4.39842581 14.16190079 +Ni 7.5605995 4.32787195 14.05932502 +O 3.24863844 3.58052226 15.79352857 +C 4.47178211 4.03856375 16.10138687 +C 5.64555406 3.23215972 15.90445445 +H 4.48324083 4.89410145 16.78452954 +H 6.49994472 3.62989293 16.46028894 +N 4.31846174 0.97437329 16.55764782 +C 3.87129388 0.61926947 15.39000251 +H 3.70633108 0.97530104 17.37203878 +H 5.1258825 1.97061886 16.36475995 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 83, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62543e-09,'m^2/(molecule*s)'), n=1.17102, Ea=(-1036.72,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02927, dn = +|- 0.00371714, dEa = +|- 0.0234105 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00195061 1.44007287 12.06196448 +Ni 2.51120632 1.44234317 12.06232379 +Ni 5.02483778 1.43076958 12.08100264 +Ni 1.26030193 3.61621101 12.07348353 +Ni 3.77153258 3.62685739 12.07634929 +Ni 6.27331652 3.62575124 12.07290008 +Ni 2.50015918 5.80103827 12.1060654 +Ni 5.02077036 5.78215396 12.08908621 +Ni 7.54917255 5.80416678 12.09881679 +Ni 0.01627139 -0.00450368 14.08185133 +Ni 2.49782746 -0.00136299 14.07557738 +Ni 5.03338934 -0.05315235 14.32355643 +Ni 1.25653592 2.15721515 14.07438226 +Ni 3.75652202 2.16411921 14.10335619 +Ni 6.29333954 2.16070027 14.09920351 +Ni 2.50051762 4.34382168 14.09814526 +Ni 5.03096793 4.34860916 14.23793664 +Ni 7.55288803 4.34103871 14.07576101 +N 5.01998101 2.3522722 16.5690142 +C 5.03293534 2.87583299 15.38202072 +H 5.15487552 2.86033911 17.43685871 +H 5.05985425 1.11120329 16.49935194 +O 4.30279929 -1.05335461 16.94228967 +C 5.21740114 -0.29759963 16.24371705 +H 6.1990949 -0.54704171 16.66829203 +H 3.41861749 -0.88550254 16.56807744 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 84, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.100365,'m^2/(molecule*s)'), n=-1.14002, Ea=(-421.89,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03976, dn = +|- 0.0050231, dEa = +|- 0.0316354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01774223 1.45670746 12.10312937 +Ni 2.51630658 1.44570665 12.06081018 +Ni 5.04506006 1.44637908 12.10927719 +Ni 1.25922195 3.62344116 12.05424634 +Ni 3.77289465 3.62129743 12.06475208 +Ni 6.27819644 3.5878053 12.10909151 +Ni 2.50661869 5.80203252 12.07829566 +Ni 5.01490126 5.80086629 12.0624384 +Ni 7.54125713 5.79920984 12.07402535 +Ni 0.01240709 -0.00410208 14.07903135 +Ni 2.48155272 -0.00305406 14.06265328 +Ni 4.98313553 -0.06266779 14.14552586 +Ni 1.28894932 2.18054918 14.05815035 +Ni 3.75507874 2.1912577 14.07818835 +Ni 6.30644512 2.22323357 14.43751561 +Ni 2.51989096 4.32320974 14.06955348 +Ni 5.00670498 4.37636321 14.07155728 +Ni 7.54333457 4.34662906 14.03675817 +O 4.52065371 3.58895038 17.54059226 +C 6.53151978 2.60513971 16.67836404 +C 5.56567698 3.70631377 16.92146582 +H 7.53312291 2.94429505 16.40739275 +H 6.57170411 1.87159865 17.47932509 +H 5.87510869 4.69265622 16.49696839 +N 4.98489921 0.21846094 16.23695565 +C 5.61079533 1.10017112 15.68484213 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 85, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.963e-07,'m^2/(molecule*s)'), n=0.670222, Ea=(-1108.95,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07259, dn = +|- 0.0090282, dEa = +|- 0.0568594 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00892356 1.45031658 12.07363589 +Ni 2.51043045 1.42687812 12.08383476 +Ni 5.01672904 1.44160873 12.05719169 +Ni 1.24203181 3.62797446 12.07875786 +Ni 3.79397562 3.63236907 12.09072002 +Ni 6.27873136 3.6169342 12.11628333 +Ni 2.5068684 5.79729332 12.05948002 +Ni 5.01384564 5.79403461 12.08163821 +Ni 7.51441415 5.7882786 12.08625861 +Ni -0.05554559 0.01871863 14.10884275 +Ni 2.46186651 0.04028582 14.14436322 +Ni 5.02489111 -0.00321714 14.10408686 +Ni 1.28517429 2.1810305 14.06046847 +Ni 3.73339473 2.18756671 14.0661486 +Ni 6.25543261 2.16222968 14.16533585 +Ni 2.52889805 4.32501074 14.05819267 +Ni 4.98380483 4.38543573 14.19304735 +Ni 7.6280726 4.30931763 14.16765588 +O 7.51618951 4.67820889 17.08271623 +N 5.86357218 5.38625403 15.72842146 +N 7.07328924 4.78262637 15.93559038 +H 5.448708 5.69057822 16.61854116 +N 6.23657317 0.48686689 16.72310818 +C 6.13251063 0.80970612 15.50805298 +H 5.83030791 2.26904906 15.60151504 +H 6.164852 -0.4969504 16.980626 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 86, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7813e-06,'m^2/(molecule*s)'), n=-0.037813, Ea=(-484.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03296, dn = +|- 0.00417758, dEa = +|- 0.0263103 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00930783 1.45898443 12.09351492 +Ni 2.52727682 1.46393154 12.07953633 +Ni 5.02058466 1.46957892 12.1188873 +Ni 1.28021084 3.64286989 12.07736471 +Ni 3.75710885 3.63549843 12.10155908 +Ni 6.28511767 3.57882873 12.09480029 +Ni 2.51625317 5.80357942 12.05677127 +Ni 5.03097984 5.7893281 12.04174634 +Ni 7.53019035 5.7973799 12.04442804 +Ni 0.12263687 -0.01379148 14.05460962 +Ni 2.52323372 0.00097072 14.03626724 +Ni 4.93200116 -0.0282759 14.06225509 +Ni 1.2719824 2.21802649 14.05353518 +Ni 3.70633598 2.22079243 14.18496285 +Ni 6.28640485 2.16908472 14.45736905 +Ni 2.49967809 4.40519973 14.21590979 +Ni 5.08840816 4.35500336 14.05426562 +Ni 7.52211263 4.33359036 14.05074622 +O 3.77356351 2.43632589 16.15441617 +C 6.06894534 2.04437493 16.68992857 +C 4.97815647 2.89878192 16.28135182 +H 7.00921714 2.51615397 16.95681075 +H 5.77209758 1.22946291 17.34216961 +H 5.13653025 3.99374955 16.30917243 +N 6.27709367 -0.68125396 15.6480301 +C 6.32740502 0.54544899 15.34549346 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 87, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.87536e-11,'m^2/(molecule*s)'), n=1.74171, Ea=(-1019.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01576, dn = +|- 0.00201417, dEa = +|- 0.0126852 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00838202 1.44729917 12.07646261 +Ni 2.51692026 1.4607664 12.09398233 +Ni 5.01284158 1.46612561 12.05269319 +Ni 1.26488889 3.63870338 12.10389175 +Ni 3.75260519 3.6354158 12.13243285 +Ni 6.26140116 3.62911237 12.07065857 +Ni 2.51148164 5.79847323 12.05820232 +Ni 5.0081199 5.77907061 12.09412365 +Ni 7.50272883 5.79351022 12.04294431 +Ni -0.00693104 0.01097113 14.13484385 +Ni 2.47377033 0.01797583 14.07435961 +Ni 4.94329063 -0.00266265 14.01814322 +Ni 1.26954145 2.19531292 14.09581455 +Ni 3.76185591 2.18797159 14.22731046 +Ni 6.29521894 2.18097128 14.08253894 +Ni 2.47514974 4.41094835 14.29464145 +Ni 5.03699735 4.3662284 14.2577582 +Ni 7.50635701 4.35024318 14.07299899 +C 5.41229876 4.4814584 17.26038069 +C 5.23692138 3.80039629 16.11697665 +C 5.1251637 2.53691564 15.57138365 +H 5.51713348 5.55881543 17.28151924 +H 5.43769544 3.95145625 18.209743 +N 9.63324504 6.60452795 16.48006698 +C 9.95119481 5.99694726 15.37409989 +H 9.26573433 6.0934729 17.28045804 +H 9.25619188 7.85934651 16.22442225 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 88, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94398e-13,'m^2/(molecule*s)'), n=1.72007, Ea=(-258.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03805, dn = +|- 0.00481115, dEa = +|- 0.0303005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02104349 1.45177772 12.09287137 +Ni 2.49702242 1.44146984 12.06836966 +Ni 5.0252747 1.4568451 12.08111919 +Ni 1.25256672 3.62178455 12.06539078 +Ni 3.77642572 3.63962583 12.08808386 +Ni 6.2649075 3.62162445 12.07431147 +Ni 2.50616893 5.8023939 12.06981046 +Ni 5.00646182 5.79797578 12.08440435 +Ni 7.51609933 5.80496578 12.07717124 +Ni -0.03016743 0.01999263 14.09530723 +Ni 2.4806836 0.00806427 14.11882308 +Ni 5.01950522 0.01419273 14.08490813 +Ni 1.24169169 2.16841224 14.07899223 +Ni 3.71474012 2.14648423 14.05445086 +Ni 6.24313304 2.22165385 14.22353725 +Ni 2.4934932 4.35964665 14.07225383 +Ni 5.02028996 4.35563388 14.197186 +Ni 7.57925317 4.36539459 14.06122938 +C 4.9767694 2.98775761 16.88774389 +C 5.85072543 3.46156535 15.7289252 +H 5.45288662 2.12201227 17.36032453 +H 3.97189882 2.69489768 16.57635146 +H 4.88138551 3.7717252 17.6488178 +H 6.81552436 3.79059864 16.14760626 +H 5.4754015 5.04997751 15.47836941 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 89, +label = "NC[Pt] + vacantX <=> CN[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68257e-07,'m^2/(molecule*s)'), n=0.745456, Ea=(-44.9822,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05648, dn = +|- 0.00707928, dEa = +|- 0.0445851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 + +42 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01031002 1.45212455 12.08644742 +Ni 2.52227498 1.46097931 12.10360277 +Ni 5.01445016 1.45591894 12.10482004 +Ni 1.24869009 3.62147769 12.06919352 +Ni 3.76005638 3.60450342 12.08914945 +Ni 6.27024659 3.60145872 12.08747149 +Ni 2.51059163 5.79985887 12.06064001 +Ni 5.0145401 5.80314609 12.0568323 +Ni 7.51396919 5.79754965 12.06436114 +Ni -0.00564418 -0.00436458 14.07445831 +Ni 2.49293041 -0.0048524 14.0816789 +Ni 5.00400097 -0.05509481 14.04886363 +Ni 1.23921078 2.1770639 14.08428281 +Ni 3.76198086 2.19375266 14.25708671 +Ni 6.27783419 2.16891581 14.21055076 +Ni 2.49056398 4.36008563 14.07473703 +Ni 5.00745174 4.38949014 14.0492029 +Ni 7.51853503 4.35087349 14.08385417 +N 4.26575316 2.48039346 16.10179716 +C 5.73272891 2.2410464 16.32155963 +H 6.35581932 3.02091077 16.74123774 +H 6.10229072 1.22158123 16.17786826 +H 4.05475107 3.39945216 16.49211844 +H 4.83999382 1.84275428 17.11739432 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 90, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01252e-11,'m^2/(molecule*s)'), n=0.0352501, Ea=(-508.827,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00441, dn = +|- 0.000567191, dEa = +|- 0.00357215 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02430242 1.45521739 12.12089572 +Ni 2.50558652 1.44828186 12.0510869 +Ni 5.04190575 1.45542905 12.11850588 +Ni 1.25535722 3.62521758 12.04549663 +Ni 3.76588739 3.62758459 12.04788641 +Ni 6.2749176 3.58561325 12.10298046 +Ni 2.51336976 5.81404241 12.09800454 +Ni 5.00216379 5.80488533 12.08009852 +Ni 7.53508322 5.80195168 12.06906784 +Ni 0.01879855 0.00478678 14.17805504 +Ni 2.49827555 0.00721888 14.05117831 +Ni 4.96383955 -0.01016523 14.12902038 +Ni 1.28361054 2.20520335 14.04471673 +Ni 3.72705031 2.20076294 14.05351803 +Ni 6.2418752 2.18953232 14.48582372 +Ni 2.51093564 4.33794945 14.05062431 +Ni 5.00469659 4.36867008 14.04204898 +Ni 7.53780772 4.35883579 14.03137681 +O 7.31288624 4.50447317 18.01262588 +C 7.50466578 3.45762007 17.0401363 +C 6.18574888 2.86659581 16.58015181 +H 8.12698348 2.70801578 17.5317834 +H 8.07996677 3.85015432 16.18283868 +H 5.64508445 2.39957187 17.4017737 +H 5.51347849 3.63903744 16.17949437 +H 6.66684971 5.13342677 17.65797451 +O 5.17121037 0.35615336 16.36074534 +O 7.45598 0.39316671 16.27617725 +C 6.38238007 0.94274021 15.90585746 +H 5.39923016 -0.4072573 16.92808773 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 91, +label = "O=CC[Pt] + C=C[Pt] <=> C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57455e-05,'m^2/(molecule*s)'), n=-0.233719, Ea=(-1080.13,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02804, dn = +|- 0.00356321, dEa = +|- 0.022441 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01362494 1.45967478 12.0990268 +Ni 2.51539133 1.45022266 12.05280785 +Ni 5.04747666 1.45509098 12.10780119 +Ni 1.26006781 3.63076828 12.0439397 +Ni 3.77868631 3.63653713 12.05614795 +Ni 6.28300693 3.59715048 12.11286438 +Ni 2.51609741 5.81230747 12.06641265 +Ni 5.01649975 5.80573465 12.08235394 +Ni 7.55448659 5.81229178 12.07515939 +Ni 0.01950108 0.01300875 14.11251069 +Ni 2.51348595 0.01787472 14.06254678 +Ni 5.00588965 -0.0169994 14.17851185 +Ni 1.29789889 2.21244135 14.04577261 +Ni 3.74273209 2.21206531 14.04399613 +Ni 6.2889255 2.19640111 14.39817917 +Ni 2.51984757 4.34597763 14.04189727 +Ni 5.02188779 4.37728345 14.08551891 +Ni 7.55355874 4.37600947 14.03858936 +O 4.17346337 3.06927614 17.28025095 +C 6.42580081 2.583361 16.57690495 +C 5.19650929 3.38917805 16.68131062 +H 7.31459538 3.17688719 16.34992978 +H 6.59628504 1.97095932 17.45945527 +H 5.26527035 4.40305397 16.18424562 +C 5.06970637 0.09916754 16.1728362 +C 6.24755397 0.75360618 15.67897507 +H 5.20394069 -0.84865603 16.6912005 +H 4.23776548 0.69496341 16.5333529 +H 7.20441335 0.29187416 16.02370698 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 92, +label = "OC[Pt] + NC=[Pt] <=> OC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12287e-11,'m^2/(molecule*s)'), n=1.54782, Ea=(-499.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0151, dn = +|- 0.00193044, dEa = +|- 0.0121579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00392929 1.44331572 12.09897071 +Ni 2.52775852 1.45071481 12.07780395 +Ni 5.02883772 1.45409397 12.0630248 +Ni 1.25108381 3.62171804 12.05648737 +Ni 3.7893964 3.64086949 12.09953496 +Ni 6.26028462 3.63855436 12.10510448 +Ni 2.53024726 5.80602312 12.06798779 +Ni 5.0201847 5.78894808 12.0932703 +Ni 7.53986057 5.79506442 12.05101241 +Ni 0.02158119 -0.0036682 14.16982977 +Ni 2.57538992 0.01193914 14.04757519 +Ni 5.04191734 -0.02926089 14.06066501 +Ni 1.28472531 2.19339381 14.05561255 +Ni 3.80915879 2.18086061 14.14261275 +Ni 6.31236193 2.14869007 14.12029109 +Ni 2.472806 4.34688882 14.05047343 +Ni 5.00157818 4.36978771 14.46902767 +Ni 7.57088044 4.36354574 14.08548207 +O 4.29017724 2.72553449 16.80670498 +C 4.94627681 2.7430598 15.56742053 +H 6.00529335 2.35336813 15.81584855 +H 5.74135534 5.18520506 15.58909849 +H 4.85314957 2.30165889 17.47419029 +N 3.73434574 5.64320021 16.94435445 +C 4.53421793 6.03405147 15.88308129 +H 4.12625627 5.69304374 17.87644234 +H 3.11465568 4.85838589 16.80686893 +H 5.22386946 6.80186123 16.25094994 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 93, +label = "OC[Pt] + O=C(O)[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.81915e-10,'m^2/(molecule*s)'), n=0.7849, Ea=(-484.274,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04714, dn = +|- 0.00593452, dEa = +|- 0.0373755 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02143596 1.43644205 12.13239239 +Ni 2.49592391 1.44251856 12.05763143 +Ni 5.04521935 1.46010163 12.10648471 +Ni 1.2519841 3.60675629 12.06504678 +Ni 3.77404184 3.63221546 12.05388244 +Ni 6.28461379 3.59049478 12.09625428 +Ni 2.51449941 5.80125843 12.07437051 +Ni 5.01709972 5.79600615 12.08015588 +Ni 7.55490188 5.79908991 12.07384775 +Ni 0.06184736 -0.0765564 14.1334027 +Ni 2.54786591 0.01040005 14.05315035 +Ni 5.05826538 0.06094015 14.15177235 +Ni 1.24273381 2.16415102 14.09581568 +Ni 3.69616429 2.1698609 14.03525619 +Ni 6.19119857 2.26025349 14.61396847 +Ni 2.49279621 4.31176134 14.05269817 +Ni 5.04739453 4.34235257 14.09560934 +Ni 7.58009904 4.36743959 14.0629505 +O 6.34787905 4.48306838 16.58538639 +C 5.47674989 3.74179038 15.81357447 +H 4.65895075 3.36352053 16.43915819 +H 6.73264785 1.89913846 15.96799407 +H 6.05895144 4.49659356 17.51277026 +O 5.09982086 0.5916252 16.93083118 +O 6.9940592 -0.21625363 16.05261327 +C 6.00690701 0.59082731 15.88374814 +H 4.28093647 1.01006769 16.61542164 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 94, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20682e-11,'m^2/(molecule*s)'), n=2.28208, Ea=(-418.703,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05335, dn = +|- 0.00669678, dEa = +|- 0.0421761 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01440729 1.43621099 12.09584433 +Ni 2.49839032 1.42013476 12.09123238 +Ni 5.03043318 1.44317746 12.06186637 +Ni 1.25587587 3.61671109 12.05327252 +Ni 3.78063779 3.62483286 12.07230993 +Ni 6.2634958 3.59901716 12.10018037 +Ni 2.52901705 5.79285601 12.06394915 +Ni 5.03741694 5.80282251 12.11398862 +Ni 7.50676343 5.792027 12.08261571 +Ni -0.00098175 -0.01941326 14.12177897 +Ni 2.49870013 -0.01149975 14.48085525 +Ni 5.03211393 -0.04628149 14.07403141 +Ni 1.21704101 2.18265662 14.07202169 +Ni 3.73369224 2.1555225 14.08641727 +Ni 6.27110947 2.13700735 14.28070157 +Ni 2.48447224 4.31393876 14.05805316 +Ni 4.98004763 4.33205983 14.1272422 +Ni 7.54739418 4.28170458 14.05454572 +C 4.69807158 1.26305264 16.63368781 +C 6.08919383 1.80039922 16.23689875 +C 4.01765196 0.82565654 15.3560049 +H 4.10166318 2.03886915 17.13112064 +H 4.78845151 0.42419804 17.34216477 +H 6.84299378 1.0496262 16.44970807 +H 6.34985032 2.72990127 16.75001067 +H 2.93215189 -0.22256674 15.89610089 +C 1.34565874 0.70952114 17.86378278 +C 1.08566576 -0.58688759 17.15845314 +C 1.48413663 -0.94375114 15.89886658 +H 1.59811006 1.51290481 17.17003771 +H 0.48426165 1.01542401 18.46312753 +H 2.18199297 0.58760626 18.56501983 +H 0.59653884 -1.35642024 17.75863745 +H 1.47339965 -2.07819678 15.85868304 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 95, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66579e-10,'m^2/(molecule*s)'), n=0.625517, Ea=(-463.639,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04243, dn = +|- 0.00535334, dEa = +|- 0.0337152 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.01012021 1.44432773 12.05200364 +Ni 2.51495486 1.43230792 12.08658976 +Ni 5.01642212 1.4471189 12.05443306 +Ni 1.24395053 3.64205099 12.10111696 +Ni 3.78286924 3.64491054 12.10076177 +Ni 6.27698035 3.62678768 12.07400471 +Ni 2.51433659 5.79931623 12.05816127 +Ni 5.03932919 5.79755778 12.10318456 +Ni 7.51477903 5.79582121 12.10121596 +Ni -0.00724974 -0.0074066 14.05952082 +Ni 2.52084545 0.11166157 14.24307158 +Ni 5.0500644 -0.00538981 14.05834486 +Ni 1.25502991 2.1918869 14.06180536 +Ni 3.78110279 2.19328022 14.07875254 +Ni 6.28558202 2.11726161 14.03219245 +Ni 2.52138722 4.36290095 14.09127961 +Ni 5.02784494 4.31719247 14.15724989 +Ni 7.54342358 4.31010756 14.15394017 +O 6.29529922 4.40820012 15.91859275 +C 6.29725215 3.55503913 17.08539589 +C 5.0108292 3.69551976 17.88514955 +H 6.41655991 2.52682222 16.72738584 +H 7.17567995 3.81263104 17.69201748 +H 4.87929581 4.71834679 18.24483251 +H 4.15207926 3.43780985 17.25886916 +H 5.03471209 3.02656525 18.75106461 +N 1.69628865 1.05022916 16.92650897 +C 2.67985431 0.49658387 16.1574221 +H 3.65913798 0.78046917 16.55316252 +H 2.57127913 -0.92953045 16.06630562 +H 1.88182104 1.82988492 17.54479265 +H 0.73137325 0.93612235 16.64340323 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 96, +label = "CN=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.23277e-10,'m^2/(molecule*s)'), n=0.852276, Ea=(-430.294,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04829, dn = +|- 0.00607612, dEa = +|- 0.0382673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00651083 1.43973059 12.06947222 +Ni 2.52109104 1.44721888 12.07147392 +Ni 5.02489564 1.45674369 12.04191511 +Ni 1.26655712 3.6357344 12.10134192 +Ni 3.76480369 3.63827064 12.09229688 +Ni 6.29766843 3.64974165 12.09478324 +Ni 2.5206994 5.79890305 12.05681783 +Ni 5.01872069 5.77878149 12.1096599 +Ni 7.5387785 5.79677564 12.0908046 +Ni 0.00668868 -0.01499253 14.12382394 +Ni 2.49282454 -0.00287144 14.07326593 +Ni 5.05342456 0.01647735 14.06150767 +Ni 1.26676396 2.14592435 14.05322738 +Ni 3.72073855 2.16470213 14.11187773 +Ni 6.32837102 2.19993239 14.05997031 +Ni 2.51488535 4.38878976 14.17169471 +Ni 5.03895354 4.30419253 14.24937453 +Ni 7.5612284 4.38366988 14.225737 +N 5.0331985 2.674882 15.33448073 +C 5.16762863 2.13563853 16.5865212 +H 6.05086633 2.44240176 17.15328498 +H 4.25405139 2.02823023 17.17793131 +H 5.43227852 0.75420647 16.27107066 +O 4.32733776 -2.11858055 16.14806605 +C 5.52946825 -1.66473813 16.3114928 +C 6.01090179 -0.40455726 15.77996371 +H 6.14940996 -2.20014347 17.04614372 +H 7.02112203 -0.18045439 16.17513905 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 97, +label = "[Pt]CCC#[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.10461e-07,'m^2/(molecule*s)'), n=-0.108233, Ea=(-835.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05455, dn = +|- 0.00684324, dEa = +|- 0.0430985 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} + +48 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01480156 1.43899221 12.12026265 +Ni 2.50080547 1.4498305 12.05219313 +Ni 5.04562458 1.45166219 12.10113617 +Ni 1.25828316 3.62925802 12.09331448 +Ni 3.76825489 3.63099425 12.07239319 +Ni 6.28306472 3.59823546 12.08222068 +Ni 2.5118401 5.79469615 12.06760712 +Ni 5.01228388 5.78947017 12.07232408 +Ni 7.53947934 5.79201659 12.0672328 +Ni 0.00130901 0.00294835 14.15887053 +Ni 2.5199215 0.03075772 14.05245249 +Ni 4.96832953 0.00152831 14.07228426 +Ni 1.26073533 2.15247796 14.06244189 +Ni 3.7281865 2.12882482 14.05567831 +Ni 6.25120192 2.12244309 14.43205469 +Ni 2.46199337 4.29988403 14.17958542 +Ni 5.04559478 4.29836982 14.12379906 +Ni 7.51981432 4.36033779 14.14801678 +C 6.91504935 3.00558499 16.82854193 +C 6.30680019 1.67388132 16.42075868 +C 6.49053385 3.69660407 15.53688817 +H 6.51652835 3.45447366 17.74703473 +H 8.00350745 2.95494033 16.90542518 +H 6.92426343 0.80472686 16.60554963 +H 5.28292653 1.53410575 16.76372166 +N 3.5819053 5.13114944 15.37331564 +C 4.18379924 4.82040818 16.55811161 +H 4.56994805 5.64947422 17.16067541 +H 3.76489847 3.98821686 17.1304247 +H 5.38177246 4.29359651 16.08219961 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 98, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.83432e-13,'m^2/(molecule*s)'), n=0.894368, Ea=(-465.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172206, dEa = +|- 0.0108455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01592698 1.43594422 12.12666442 +Ni 2.51911538 1.45359204 12.04946353 +Ni 5.03721185 1.45556321 12.08621951 +Ni 1.25460977 3.61374631 12.03794127 +Ni 3.79441688 3.6343968 12.10355338 +Ni 6.26070387 3.62449418 12.10959577 +Ni 2.53152604 5.80537392 12.07841855 +Ni 5.01172453 5.78591094 12.10600713 +Ni 7.54125596 5.79288365 12.03701008 +Ni 0.00507922 -0.00851487 14.21404404 +Ni 2.56741642 0.02114418 13.99960572 +Ni 5.02488434 -0.01507507 14.05258133 +Ni 1.27757039 2.17676249 14.04647597 +Ni 3.75993073 2.17861528 14.10677715 +Ni 6.30454791 2.17617256 14.21254895 +Ni 2.4620397 4.33145242 14.03895769 +Ni 4.96461736 4.30775463 14.34263789 +Ni 7.57134543 4.36218889 14.03624982 +O 5.91265088 2.57336454 16.16061786 +C 3.69711982 2.99566117 17.03200485 +C 3.58518752 1.53244027 17.46393403 +C 4.82367691 3.25781289 16.00083815 +H 2.7441653 3.35609336 16.63510171 +H 3.92109889 3.58813641 17.92934544 +H 4.50767871 1.19331441 17.93814419 +H 2.766373 1.41947753 18.18042279 +H 3.39366364 0.88737888 16.60529104 +N 4.07791178 6.16137305 16.22259181 +C 5.17538196 5.1737276 16.34585958 +H 5.36144027 4.87403834 17.37937877 +H 6.11054791 5.61771131 15.98992366 +H 4.30214586 7.04167393 16.6904404 +H 3.2172569 5.81348757 16.64003879 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 99, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.27323e-15,'m^2/(molecule*s)'), n=1.44612, Ea=(-559.25,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02323, dn = +|- 0.00295805, dEa = +|- 0.0186297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01844257 1.44732576 12.12227278 +Ni 2.50384815 1.45154263 12.06003465 +Ni 5.03900195 1.4668629 12.09754794 +Ni 1.24848445 3.63075455 12.06053819 +Ni 3.76637546 3.63430587 12.06467632 +Ni 6.2719556 3.61201312 12.10688976 +Ni 2.52060961 5.81488816 12.08642527 +Ni 5.00103502 5.8131072 12.09979412 +Ni 7.5270388 5.80554909 12.06398021 +Ni 0.00652671 -0.02240704 14.27613792 +Ni 2.51726452 0.01814448 14.08369595 +Ni 4.9946979 0.00604426 14.06779207 +Ni 1.27729876 2.20007161 14.05406185 +Ni 3.7414193 2.18575158 14.06686394 +Ni 6.25022578 2.23030863 14.27899282 +Ni 2.49735829 4.35154592 14.06316711 +Ni 5.01015377 4.37541142 14.07964444 +Ni 7.54546686 4.38307283 14.07950932 +N 6.4469328 2.22489065 16.21746878 +C 5.33732511 2.29687121 17.18556975 +H 5.71052936 2.15891048 18.20703142 +H 4.81684619 3.25748333 17.13741808 +H 4.61089563 1.51200512 16.96419675 +H 7.1870163 2.86238849 16.51556162 +O -0.59991428 -1.13802116 16.93391807 +C 0.11912885 -0.19427285 16.22687374 +H 1.10432188 -0.13781607 16.70180641 +H -0.44663086 0.93877647 16.21416818 +H -1.47474948 -1.23320541 16.511715 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 100, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.59663e-10,'m^2/(molecule*s)'), n=0.889176, Ea=(-521.323,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03966, dn = +|- 0.0050111, dEa = +|- 0.0315598 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00691825 1.44342642 12.08609408 +Ni 2.50661346 1.42930203 12.07104094 +Ni 5.03451153 1.44545971 12.06327745 +Ni 1.2692461 3.62406341 12.05205604 +Ni 3.78462667 3.63096718 12.10150919 +Ni 6.26299818 3.6200153 12.10518349 +Ni 2.51752028 5.79868649 12.07583248 +Ni 5.01636362 5.78183032 12.08436415 +Ni 7.51166834 5.80756217 12.07193519 +Ni -0.02490469 0.04041408 14.13837284 +Ni 2.50050682 -0.01862239 14.18631511 +Ni 5.00109549 -0.01160159 14.06913475 +Ni 1.28101028 2.21747271 14.05631309 +Ni 3.74220277 2.12488483 14.04272932 +Ni 6.28141277 2.13575771 14.17828694 +Ni 2.53406518 4.34854399 14.11952516 +Ni 5.12537883 4.18042406 14.48092082 +Ni 7.60984435 4.35459342 14.0375944 +O 6.6631591 3.21921412 16.79610836 +C 5.74131925 2.87146982 15.84476615 +H 4.90324816 2.44200025 16.40486209 +H 3.77798265 5.17694649 15.22830542 +H 7.46863861 3.55645865 16.35464431 +N 4.96518309 5.85839654 15.4159052 +H 4.97020191 5.99625968 16.42545691 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 101, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.89982e-14,'m^2/(molecule*s)'), n=1.70025, Ea=(-409.433,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02884, dn = +|- 0.00366338, dEa = +|- 0.0230719 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00993951 1.43460286 12.05071516 +Ni 2.50445646 1.44362095 12.06326866 +Ni 5.0011716 1.43365498 12.05109553 +Ni 1.24257669 3.6332582 12.08746085 +Ni 3.77153026 3.6371569 12.08685237 +Ni 6.27099794 3.64635223 12.04356631 +Ni 2.51272251 5.81064153 12.09887207 +Ni 5.01101937 5.80406324 12.11749699 +Ni 7.54256705 5.80166953 12.12268169 +Ni -0.00151372 -0.00440869 14.23386233 +Ni 2.50818728 0.01467277 14.09910438 +Ni 5.03024063 -0.00849779 14.24065208 +Ni 1.27474799 2.16076896 14.0639915 +Ni 3.7301591 2.159008 14.06224496 +Ni 6.26725443 2.19753537 13.96929123 +Ni 2.49953362 4.3023679 14.08967102 +Ni 5.0168924 4.34688391 14.21380816 +Ni 7.5132896 4.33792677 14.2249845 +C 6.24116712 2.82006371 16.5733661 +C 6.17486554 3.17929276 17.86553595 +C 6.25229725 3.48935224 15.35856407 +H 6.27837407 1.49056758 16.2492317 +H 6.12327296 4.22343427 18.16356281 +H 6.16283189 2.43920404 18.65718714 +N 6.28720196 0.27583548 15.64748603 +H 6.29689162 -0.46419553 16.35978101 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 102, +label = "OC[Pt] + ON=[Pt] <=> OC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14134e-12,'m^2/(molecule*s)'), n=1.89072, Ea=(-496.419,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0432, dn = +|- 0.00544929, dEa = +|- 0.0343195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01206134 1.45055785 12.0915386 +Ni 2.51127368 1.44800001 12.08351558 +Ni 5.02921673 1.45020759 12.10365535 +Ni 1.25292504 3.60850224 12.07684048 +Ni 3.75815727 3.60204127 12.06475269 +Ni 6.27456679 3.58978114 12.09355282 +Ni 2.52608108 5.80257316 12.07793283 +Ni 4.99982403 5.8035966 12.06931994 +Ni 7.52209155 5.77968096 12.05159542 +Ni -0.00662869 0.01906292 14.20385125 +Ni 2.53134169 -0.06083966 14.05654345 +Ni 4.98435064 -0.08998576 14.04859233 +Ni 1.33921659 2.16019884 14.12800379 +Ni 3.73859514 2.15061429 14.1867916 +Ni 6.08217701 2.15453738 14.47136462 +Ni 2.52329777 4.36125078 14.06975092 +Ni 4.99457197 4.3782028 14.03176097 +Ni 7.51793118 4.30940488 14.10124111 +O 4.5102507 3.05109691 16.79897303 +C 4.66739411 2.08519062 15.84809618 +H 4.73710922 1.14345962 16.40437556 +H 7.59520946 2.78029294 15.24929424 +H 4.39300957 3.92086416 16.36652231 +O 7.7241062 1.32415718 16.85777167 +N 7.63204116 1.50044191 15.43203825 +H 8.68082395 1.31424963 17.03987938 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 103, +label = "O=CC=[Pt] + OC#[Pt] <=> O=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56666e-10,'m^2/(molecule*s)'), n=1.36806, Ea=(-494.23,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01692, dn = +|- 0.00216156, dEa = +|- 0.0136135 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02053065 1.45942464 12.08211466 +Ni 2.51733802 1.46348585 12.07950854 +Ni 5.01040303 1.47480812 12.10422432 +Ni 1.25230587 3.64030823 12.05936481 +Ni 3.77350095 3.64252001 12.09177388 +Ni 6.26703073 3.63855486 12.07316788 +Ni 2.51178816 5.809542 12.0599831 +Ni 5.01173019 5.80491944 12.09225055 +Ni 7.53307185 5.81485632 12.07054618 +Ni -0.00406695 0.00405483 14.16402269 +Ni 2.50070333 0.02222854 14.06444307 +Ni 5.02749041 0.00209422 14.15060191 +Ni 1.2520318 2.18824147 14.04506174 +Ni 3.69557589 2.18937448 14.17812229 +Ni 6.28082816 2.23399762 14.23025246 +Ni 2.49005164 4.35981835 14.06169249 +Ni 5.0755798 4.38570883 14.16018681 +Ni 7.54630634 4.37879391 14.06891473 +O 3.55841095 2.76407569 16.08201189 +C 4.56358925 3.45608563 16.48301749 +C 5.85687888 3.44313672 15.88821635 +H 4.40915366 4.0207666 17.41338268 +H 6.5706825 4.08139851 16.41582812 +O 6.25802216 0.919453 16.62097055 +C 6.27205304 0.62656788 15.38151888 +H 6.10780834 2.09643753 16.50877526 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 104, +label = "CCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99448e-11,'m^2/(molecule*s)'), n=0.629004, Ea=(-505.064,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0427, dn = +|- 0.00538746, dEa = +|- 0.0339301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00383632 1.43480386 12.05464252 +Ni 2.50306821 1.45025744 12.05500857 +Ni 5.01307243 1.44732546 12.05467264 +Ni 1.24191215 3.63713723 12.10334871 +Ni 3.77651542 3.6405106 12.09969028 +Ni 6.2674008 3.62009522 12.08343494 +Ni 2.51786892 5.80371225 12.09084748 +Ni 5.00066033 5.78681484 12.11805072 +Ni 7.52592831 5.78428764 12.08071979 +Ni -0.00540639 0.02000029 14.22017878 +Ni 2.5047307 0.02738598 14.0552554 +Ni 4.97236198 -0.02391473 14.08173764 +Ni 1.27441732 2.1683151 14.07279923 +Ni 3.74401275 2.16633059 14.06110363 +Ni 6.28601692 2.08450264 14.0363575 +Ni 2.51993002 4.34617652 14.08928345 +Ni 5.02463675 4.32712029 14.1985714 +Ni 7.52048959 4.3560404 14.16531022 +O 6.35251885 3.98789748 15.8519227 +C 6.35248374 4.67511878 17.14766922 +C 5.30954926 4.06680819 18.06946376 +H 7.3637682 4.59224636 17.56133769 +H 6.14348214 5.73019458 16.95174285 +H 4.31692856 4.11566321 17.61778698 +H 5.54972348 3.02696474 18.30555013 +H 5.27810743 4.63138982 19.00403186 +O 6.52176701 -0.01586441 17.66837634 +C 7.03006012 1.38861817 15.77124801 +C 6.20268479 0.50267932 16.6042272 +H 7.9929153 1.5828541 16.27343689 +H 6.54236324 2.7309301 15.87470298 +H 5.15603226 0.33633741 16.20110701 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 105, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.19856e-11,'m^2/(molecule*s)'), n=0.706288, Ea=(-467.358,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05721, dn = +|- 0.00716778, dEa = +|- 0.0451425 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00735022 1.43551303 12.05916858 +Ni 2.51226748 1.44769132 12.07104695 +Ni 4.98438936 1.43598141 12.12161258 +Ni 1.27453897 3.63615488 12.07947426 +Ni 3.75366013 3.61226314 12.09473895 +Ni 6.28268114 3.60646999 12.04533775 +Ni 2.50078959 5.78803413 12.09985961 +Ni 5.00683017 5.80580917 12.05904678 +Ni 7.53267124 5.80408492 12.08521943 +Ni 0.00934025 0.00858359 14.14704129 +Ni 2.47667136 -0.01051618 14.07277921 +Ni 4.9338871 0.01113027 14.24345099 +Ni 1.21372679 2.14419766 14.03107927 +Ni 3.70543433 2.16068705 14.26088404 +Ni 6.26798672 2.19289006 14.05979492 +Ni 2.57260565 4.28863409 14.27714535 +Ni 5.09681994 4.353215 14.01611393 +Ni 7.51023412 4.32505138 14.06278181 +O 4.24328859 3.25754471 16.77554174 +C 2.03027546 2.52690157 16.83480636 +C 3.16227948 3.01087447 15.93988793 +H 1.07027514 2.50879278 16.31066939 +H 1.92894697 3.17816403 17.71179569 +H 2.24112427 1.51375453 17.18440176 +H 2.74538427 4.45721723 15.80986005 +H 5.03418868 3.43902867 16.22680782 +C 1.10112187 6.44643347 17.47080138 +C 1.58450392 6.32810718 16.23717925 +C 2.57225135 5.88871081 15.41097583 +H 1.72376535 6.18633391 18.32287372 +H 0.10960847 6.818494 17.6800355 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 106, +label = "OC[Pt] + O=[Pt] <=> OC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67833e-09,'m^2/(molecule*s)'), n=0.731505, Ea=(-496.628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02539, dn = +|- 0.00323084, dEa = +|- 0.0203477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01393082 1.45825862 12.09149241 +Ni 2.50590671 1.44713178 12.0737253 +Ni 5.03081253 1.45580236 12.08103305 +Ni 1.26287731 3.63319051 12.06633818 +Ni 3.77156977 3.62423087 12.07555853 +Ni 6.28079559 3.60488608 12.10029258 +Ni 2.50812937 5.80886747 12.07456965 +Ni 5.04055827 5.81287814 12.08936571 +Ni 7.52534036 5.80311519 12.07914661 +Ni 0.02070593 0.00451367 14.0723663 +Ni 2.51411828 0.02051086 14.19848875 +Ni 5.04962366 -0.02866728 14.10267872 +Ni 1.22864543 2.19847625 14.06863609 +Ni 3.73405079 2.22979604 14.09101543 +Ni 6.29659776 2.21855473 14.3064066 +Ni 2.52269983 4.3687896 14.06887755 +Ni 5.02715028 4.39101514 14.07579471 +Ni 7.53617973 4.3343963 14.08251259 +O 7.01934865 1.89795242 17.093138 +C 6.0657511 2.33289118 16.22987611 +H 5.61015554 3.21569166 16.6930196 +H 4.9783302 1.45507199 15.92873889 +H 7.46860402 1.12088124 16.71581427 +O 4.01797231 0.88947406 15.45344372 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 107, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70263e-13,'m^2/(molecule*s)'), n=1.81561, Ea=(-452.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05983, dn = +|- 0.00748599, dEa = +|- 0.0471465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0086917 1.45601314 12.07687603 +Ni 2.51223693 1.44643102 12.0762019 +Ni 5.03700495 1.46175694 12.10423892 +Ni 1.24742441 3.63363256 12.06377624 +Ni 3.75713439 3.63620718 12.06814382 +Ni 6.27411869 3.60051377 12.09921517 +Ni 2.50040001 5.80691791 12.06510447 +Ni 5.02514806 5.79911547 12.07334034 +Ni 7.4989546 5.81764479 12.08726947 +Ni -0.02700955 -0.03336136 14.09446765 +Ni 2.45339986 0.03293061 14.28789134 +Ni 4.97073519 0.00619782 14.07614371 +Ni 1.28391159 2.23482262 14.10580715 +Ni 3.79190189 2.21007001 14.0820589 +Ni 6.24442287 2.20047612 14.37951873 +Ni 2.48761287 4.37311315 14.07216141 +Ni 5.01600485 4.318973 14.08379203 +Ni 7.51026772 4.3914479 14.05953781 +O 6.82602389 3.19856433 17.00983897 +C 5.61536191 1.21146737 17.19717747 +C 6.49283077 2.06885853 16.32244358 +H 5.51845978 0.2033089 16.79403381 +H 4.61476765 1.6559142 17.25783761 +H 6.02313806 1.1669325 18.21317213 +H 7.66996182 1.36562326 15.97976638 +H 7.36494471 3.77676976 16.4338263 +N 8.59509105 0.8408928 15.26521141 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 108, +label = "O=CC[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41889e-14,'m^2/(molecule*s)'), n=1.88034, Ea=(-501.105,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07258, dn = +|- 0.00902673, dEa = +|- 0.0568501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01186889 1.45867284 12.07761118 +Ni 2.50661112 1.45422791 12.08732077 +Ni 5.02040366 1.45804043 12.09403244 +Ni 1.254059 3.62427974 12.07712045 +Ni 3.76330325 3.63504172 12.07562438 +Ni 6.27601614 3.59611766 12.11235197 +Ni 2.51371905 5.80483311 12.05932968 +Ni 5.03182062 5.78707374 12.07272687 +Ni 7.53175779 5.79817857 12.06978674 +Ni 0.05162255 -0.0102844 14.08011582 +Ni 2.52943008 0.00791298 14.05776625 +Ni 5.00941239 -0.00805542 14.11671785 +Ni 1.23620256 2.19804165 14.10049617 +Ni 3.69943552 2.23364897 14.13882436 +Ni 6.20250616 2.176815 14.44694107 +Ni 2.46020841 4.36374483 14.11605385 +Ni 5.00685194 4.3836109 14.12704161 +Ni 7.53620265 4.37528717 14.07487224 +O 4.07895326 1.24951482 17.07926014 +C 4.85086529 3.00280834 15.56805486 +C 4.03354389 2.40650217 16.65925043 +H 5.08619552 4.06013769 15.92000994 +H 7.44858913 1.37381794 15.27027911 +H 3.34689629 3.13547062 17.12209197 +O 6.13414537 -1.21302834 17.01295663 +C 6.35781451 -0.03331062 16.76022056 +C 6.32539875 0.48131635 15.37625594 +H 6.64847626 0.6802084 17.5504679 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 109, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06317e-15,'m^2/(molecule*s)'), n=2.58464, Ea=(-463.307,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04151, dn = +|- 0.00524056, dEa = +|- 0.0330049 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00209696 1.45589809 12.07319685 +Ni 2.51034237 1.45615817 12.07277109 +Ni 5.02480327 1.46196918 12.0620445 +Ni 1.25798771 3.63838238 12.0697748 +Ni 3.78098605 3.64688216 12.11111169 +Ni 6.25670273 3.65259947 12.11065594 +Ni 2.51631728 5.80931531 12.07785116 +Ni 5.01794116 5.79027132 12.08585544 +Ni 7.52976851 5.81125947 12.07917544 +Ni 0.00280244 0.01615675 14.14045267 +Ni 2.50940228 0.00955233 14.13841034 +Ni 5.03087555 0.00814494 14.10290255 +Ni 1.26642186 2.2158132 14.05809885 +Ni 3.72051118 2.15873799 14.11767647 +Ni 6.33843768 2.17597103 14.11197708 +Ni 2.48735144 4.3723383 14.08913952 +Ni 5.00672425 4.39527829 14.79105347 +Ni 7.57220224 4.37638396 14.08850206 +O 4.97094835 2.54343136 17.90047011 +C 4.99381292 2.72450071 16.72871715 +C 5.03935569 2.45511539 15.3939611 +H 4.89151621 4.21091925 16.3164076 +O 5.02506502 6.53726474 16.74590211 +C 5.02359305 6.18570947 15.44929938 +H 5.10262875 7.50323473 16.83907975 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 110, +label = "CC(O)[Pt] + O=[Pt] <=> CC(O)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.48953e-13,'m^2/(molecule*s)'), n=1.76114, Ea=(-491.921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0531, dn = +|- 0.00666564, dEa = +|- 0.04198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.02131565 1.45570703 12.09404807 +Ni 2.50309591 1.42473029 12.08143145 +Ni 5.03654977 1.45563945 12.09994852 +Ni 1.24354789 3.62383398 12.07136415 +Ni 3.76972116 3.62438121 12.0728544 +Ni 6.27412303 3.60679326 12.08429624 +Ni 2.50928551 5.79317273 12.06366218 +Ni 5.01675479 5.80138125 12.07011297 +Ni 7.52106299 5.80167608 12.074067 +Ni -0.03040978 0.01016237 14.07142413 +Ni 2.49394611 -0.00871778 14.18896459 +Ni 5.04375667 0.00597846 14.07210752 +Ni 1.26140378 2.15405566 14.05689239 +Ni 3.72819737 2.14772805 14.06388134 +Ni 6.25184502 2.13026329 14.36398381 +Ni 2.50367593 4.33057091 14.06398429 +Ni 4.96444803 4.34941152 14.0888596 +Ni 7.58053884 4.34925553 14.09808221 +O 7.27045592 1.86146978 17.02837691 +C 4.95865234 2.08413318 17.16688391 +C 6.1903075 2.30137156 16.32839304 +H 4.08191472 2.54080938 16.70759851 +H 5.10885442 2.51331226 18.16473315 +H 4.77169002 1.01169958 17.2951033 +H 6.27845276 3.65977092 15.92281381 +H 8.07330081 1.97883416 16.48409174 +O 6.2684606 4.78404109 15.44849114 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 111, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23982e-17,'m^2/(molecule*s)'), n=1.52743, Ea=(-527.817,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172207, dEa = +|- 0.0108455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00052435 1.43340254 12.10425741 +Ni 2.51102316 1.4484971 12.05967532 +Ni 5.03149443 1.45034451 12.06396656 +Ni 1.26181681 3.62526396 12.05874029 +Ni 3.78104133 3.63621869 12.08163477 +Ni 6.2626405 3.6352603 12.09669827 +Ni 2.53845851 5.81152877 12.09618033 +Ni 5.00986112 5.79034348 12.12219308 +Ni 7.54076227 5.79647186 12.05526545 +Ni 0.01712545 0.03331904 14.28364721 +Ni 2.56560164 0.00683966 14.04381103 +Ni 5.0309666 0.00074641 14.06908855 +Ni 1.28106932 2.19798586 14.0652588 +Ni 3.77181709 2.16216716 14.06783721 +Ni 6.28792654 2.18323472 14.0878798 +Ni 2.50828513 4.34779221 14.05994349 +Ni 5.03289787 4.2963705 14.26810583 +Ni 7.56509373 4.35924371 14.0702429 +C 4.12156942 3.24494276 17.06569253 +C 5.06645689 4.03495176 16.17466904 +H 4.31452354 2.16708248 17.02312072 +H 3.07209978 3.3975612 16.79861946 +H 4.25641847 3.54611327 18.11543782 +H 6.08814325 4.00756514 16.57443366 +H 4.62055958 5.27929783 16.2046966 +N 0.33267094 0.01052343 16.23011911 +C -0.7040409 0.21422954 17.25614013 +H -0.96886507 1.27199855 17.34495152 +H -1.60177225 -0.34395465 16.98816302 +H -0.35045776 -0.13099769 18.23568099 +H 1.1543185 0.56505119 16.47801272 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 112, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.08477e-14,'m^2/(molecule*s)'), n=1.64566, Ea=(-493.649,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01628, dn = +|- 0.00208029, dEa = +|- 0.0131016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01872633 1.4220652 12.14660797 +Ni 2.49885717 1.44532947 12.05761382 +Ni 5.03579543 1.4511961 12.08188813 +Ni 1.2517666 3.60861462 12.05948227 +Ni 3.76982532 3.62908554 12.05694903 +Ni 6.27542126 3.60498781 12.07622228 +Ni 2.52708174 5.80500918 12.08762654 +Ni 5.00786806 5.79379264 12.096271 +Ni 7.5352555 5.79519929 12.06332908 +Ni 0.00411799 -0.00839845 14.27500133 +Ni 2.5416682 0.01329982 14.04686688 +Ni 5.03333131 0.00592602 14.073013 +Ni 1.24714547 2.17083128 14.08502905 +Ni 3.72768514 2.1529883 14.05089242 +Ni 6.24389471 2.23925339 14.25878051 +Ni 2.48281596 4.33132304 14.04672101 +Ni 5.03365564 4.30433839 14.10405184 +Ni 7.56852504 4.36678294 14.06386935 +C 4.81960661 2.64913683 16.85854545 +C 5.57244124 3.48638624 15.81758744 +H 5.34390236 1.71831359 17.09437379 +H 3.80243559 2.390292 16.54316059 +H 4.73818244 3.21813213 17.79551165 +H 6.53006651 3.81043267 16.25207159 +H 4.83497173 4.73611047 15.89828184 +O 0.43116059 -0.64293051 16.14969528 +H -0.38547232 -0.83730316 16.63761377 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 113, +label = "O=CC[Pt] + [Pt]N=C <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57085e-08,'m^2/(molecule*s)'), n=0.525245, Ea=(-481.809,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04307, dn = +|- 0.00543322, dEa = +|- 0.0342183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01093788 1.43331938 12.10820566 +Ni 2.52018948 1.44851622 12.10099219 +Ni 5.01349945 1.43156779 12.07393265 +Ni 1.25436822 3.61020485 12.0532322 +Ni 3.76199533 3.61111925 12.0606053 +Ni 6.26622557 3.60333041 12.0611183 +Ni 2.5177446 5.80487456 12.10448504 +Ni 5.01207645 5.81780432 12.13513571 +Ni 7.51176984 5.78978261 12.0594632 +Ni -0.0007508 -0.02330543 14.28837829 +Ni 2.51088571 -0.02910454 14.16870606 +Ni 4.99566842 -0.10973898 14.07722 +Ni 1.2362203 2.16358764 14.06747463 +Ni 3.7643896 2.23170093 14.18796602 +Ni 6.22174569 2.18967965 14.1213881 +Ni 2.49390653 4.30851763 14.05409599 +Ni 5.0119151 4.36058965 14.05483247 +Ni 7.52542223 4.27293557 14.03240441 +O 3.80372156 0.12515044 15.74192501 +C 5.12466816 2.14826406 15.87773097 +C 3.91916489 1.41953145 16.10582462 +H 5.17759535 3.06907825 16.46337793 +H 6.13821793 1.31040655 16.0473047 +H 3.16160701 1.7618506 16.81553023 +N 7.08954161 0.2562858 16.10750618 +C 7.37911308 -0.30927742 17.2086367 +H 6.91508215 0.02719573 18.1428074 +H 8.09002056 -1.13884852 17.28647596 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 114, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.98992e-08,'m^2/(molecule*s)'), n=0.94218, Ea=(-433.135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08082, dn = +|- 0.0100129, dEa = +|- 0.0630607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00016741 1.45920174 12.07538961 +Ni 2.493823 1.46600774 12.0802619 +Ni 5.01943804 1.45343322 12.07170173 +Ni 1.24471828 3.61231072 12.08810464 +Ni 3.77029317 3.64243787 12.09300892 +Ni 6.2538845 3.64104904 12.09999396 +Ni 2.50778677 5.80290071 12.06406385 +Ni 5.01602165 5.79333976 12.0835294 +Ni 7.51314997 5.80817269 12.07597915 +Ni -0.02979205 0.01738494 14.0943644 +Ni 2.52261223 0.04984536 14.1279293 +Ni 5.01308081 0.00578347 14.08060466 +Ni 1.22845026 2.24431756 14.25956235 +Ni 3.77620218 2.19247812 14.07590769 +Ni 6.24422129 2.19352835 14.09185537 +Ni 2.48899685 4.37200319 14.06046784 +Ni 5.00375433 4.30732687 14.30005239 +Ni 7.52604133 4.38020283 14.07288834 +N 4.1479995 3.91751472 17.09789334 +C 5.07324894 4.45401861 16.26405949 +H 6.05675731 4.46694674 16.7440217 +H 4.93068848 5.79328101 15.98354861 +H 4.37230801 3.63571837 18.0413658 +H 3.2057707 3.72844913 16.78664531 +C 0.83220547 2.24768236 17.35234055 +C 1.03412848 1.72279764 16.13277517 +C 1.22887255 0.53362751 15.45061462 +H 0.67398283 3.30862824 17.50659907 +H 0.81080102 1.60637105 18.23109701 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 115, +label = "O=CC[Pt] + [Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000926056,'m^2/(molecule*s)'), n=-0.952516, Ea=(-556.486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0643, dn = +|- 0.00802923, dEa = +|- 0.0505679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01777658 1.45216864 12.08493845 +Ni 2.517434 1.45832713 12.0899696 +Ni 5.02608568 1.46149288 12.11499222 +Ni 1.25298381 3.61718314 12.0610578 +Ni 3.76461448 3.60664262 12.083746 +Ni 6.2734111 3.59666885 12.09584132 +Ni 2.51002087 5.7989648 12.06119882 +Ni 5.01084582 5.79425454 12.06442683 +Ni 7.52094333 5.80014485 12.05233589 +Ni -0.00540883 -0.00672186 14.08410517 +Ni 2.49602073 -0.01515778 14.06418065 +Ni 5.00527335 -0.04951063 14.05328711 +Ni 1.24670612 2.17042639 14.0717487 +Ni 3.72755135 2.16155502 14.19460995 +Ni 6.2762047 2.20416791 14.29799283 +Ni 2.49860134 4.35806891 14.06564745 +Ni 5.01549462 4.38382785 14.06810688 +Ni 7.54894797 4.37567842 14.05433961 +O 4.06452863 2.08889277 16.12196483 +C 6.46667217 2.02271828 16.43647414 +C 5.21555564 2.70717345 16.15836629 +H 7.24359158 2.64066484 16.8787938 +H 6.35609472 1.04289068 16.89450977 +H 5.21002277 3.80454732 16.28970226 +H 7.28726308 1.49409777 15.3196932 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 116, +label = "OC[Pt] + O=C(O)[Pt] <=> O=C(O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.03352e-06,'m^2/(molecule*s)'), n=-0.908386, Ea=(-510.89,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00387, dn = +|- 0.000497554, dEa = +|- 0.00313358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00970568 1.44674286 12.07954637 +Ni 2.53846108 1.45886948 12.10537375 +Ni 5.01320136 1.44470291 12.13501007 +Ni 1.25255325 3.61634872 12.05219583 +Ni 3.75997397 3.58672021 12.08945036 +Ni 6.27190353 3.60514617 12.06245972 +Ni 2.49666386 5.79741864 12.0858072 +Ni 5.0170468 5.79783082 12.04472237 +Ni 7.52930602 5.79886108 12.07228723 +Ni 0.00216666 -0.01358524 14.05627187 +Ni 2.47776403 -0.00558085 14.0747256 +Ni 5.03735718 -0.07325075 14.15487716 +Ni 1.23118515 2.17551209 14.06530723 +Ni 3.72302473 2.14974738 14.40924197 +Ni 6.30201118 2.18492038 14.14379518 +Ni 2.50020214 4.32719989 14.05307366 +Ni 5.01248536 4.37877755 14.0117247 +Ni 7.5247215 4.31717543 14.04648356 +O 5.91946915 2.36527836 16.36842389 +C 4.53751679 2.66942748 16.43568891 +H 4.39188391 3.7097574 16.13240284 +H 4.12458111 2.53311631 17.4356244 +H 6.00692055 1.42482496 16.62022705 +O 2.50171886 0.92574846 16.72535783 +O 4.53204898 0.08930918 16.13723851 +C 3.63398614 0.99029144 15.92049626 +H 2.59432732 0.12301771 17.27032077 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 117, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94715e-14,'m^2/(molecule*s)'), n=1.72422, Ea=(-413.485,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03953, dn = +|- 0.00499541, dEa = +|- 0.0314609 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00502043 1.44068634 12.11129462 +Ni 2.52361158 1.43720435 12.10922633 +Ni 5.02240181 1.45297968 12.08373248 +Ni 1.25739011 3.61968889 12.05183023 +Ni 3.76239088 3.61077617 12.0566519 +Ni 6.28670997 3.61792231 12.04952805 +Ni 2.52606083 5.81558396 12.08770221 +Ni 5.02001058 5.80996133 12.0752579 +Ni 7.51518948 5.81414403 12.09155683 +Ni 0.03157767 -0.01291948 14.2155248 +Ni 2.50408576 -0.01288068 14.24616235 +Ni 5.02937247 -0.02410543 14.0834275 +Ni 1.2865458 2.22557264 14.05972368 +Ni 3.79537742 2.16915367 14.21410075 +Ni 6.30903686 2.16773833 14.15525184 +Ni 2.49874671 4.36244156 14.04527327 +Ni 5.04175744 4.27360009 14.01713266 +Ni 7.57592941 4.36365204 14.06269498 +C 4.60589818 3.87362356 16.600669 +C 4.99551472 2.96761966 15.52927714 +H 3.53091177 4.01161071 16.73520689 +H 5.13509078 3.74522502 17.54961427 +H 4.88681478 5.09990946 16.1958679 +H 5.89897838 2.36168647 15.88370306 +N 5.01808042 6.39406166 15.6660109 +C 5.03325066 7.25305228 16.86211636 +H 5.90753709 7.01059492 17.47830162 +H 5.08255265 8.31918363 16.61335264 +H 4.1278174 7.08300203 17.45779901 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 118, +label = "O=CC[Pt] + N#[Pt] <=> O=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56334e-08,'m^2/(molecule*s)'), n=0.624038, Ea=(-465.643,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0573, dn = +|- 0.00717862, dEa = +|- 0.0452108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01247453 1.45070656 12.06473864 +Ni 2.50417587 1.45419769 12.08948848 +Ni 5.01110385 1.46739932 12.0934994 +Ni 1.25695163 3.61717308 12.06603792 +Ni 3.77040554 3.61836196 12.10118894 +Ni 6.25886367 3.63382941 12.07243392 +Ni 2.51699955 5.80428271 12.07137529 +Ni 4.99920144 5.79102758 12.10482444 +Ni 7.52375857 5.80646844 12.04211951 +Ni -0.01387114 -0.0010339 14.20553977 +Ni 2.52467269 -0.02524834 14.05506961 +Ni 4.99782205 -0.02301649 14.04985979 +Ni 1.25409681 2.19093828 14.14924506 +Ni 3.71063896 2.14467904 14.18200664 +Ni 6.23834862 2.22901322 14.1772678 +Ni 2.50475871 4.3762015 14.06153061 +Ni 5.03392089 4.36698454 14.20397054 +Ni 7.55980921 4.39430021 14.03667442 +O 3.70667522 2.30359865 16.17701897 +C 5.82284156 3.37071382 15.8648723 +C 4.64300258 3.05336032 16.59722042 +H 6.52204704 4.01187139 16.4087343 +H 6.67846277 2.23162626 15.87701452 +H 4.51765453 3.47069784 17.60656771 +N 7.58668318 1.44382497 15.27931685 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 119, +label = "CCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.78198e-10,'m^2/(molecule*s)'), n=0.491131, Ea=(-410.724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05488, dn = +|- 0.00688289, dEa = +|- 0.0433483 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00779324 1.45639264 12.07558428 +Ni 2.51306567 1.44227323 12.07061303 +Ni 5.03833308 1.46273843 12.09368062 +Ni 1.25736825 3.63702725 12.05678681 +Ni 3.76972298 3.63723252 12.07238459 +Ni 6.27201455 3.61044299 12.11913009 +Ni 2.51911617 5.81602609 12.08289662 +Ni 5.02524504 5.80420265 12.0764377 +Ni 7.52129134 5.81336061 12.08625561 +Ni 0.02366497 -0.00603984 14.10281508 +Ni 2.46901261 -0.00043409 14.1972324 +Ni 4.9816285 0.00685072 14.07739848 +Ni 1.27228594 2.24236721 14.02778364 +Ni 3.7577541 2.19687657 14.06365214 +Ni 6.26512234 2.20765621 14.24458206 +Ni 2.49610676 4.36740424 14.07053322 +Ni 5.00657305 4.34905897 14.12358044 +Ni 7.54161461 4.37908005 14.08074839 +O 6.46008238 1.58904791 16.11863001 +C 6.61341842 2.37961626 17.30583916 +C 5.76098534 1.8053007 18.43119711 +H 7.67560116 2.38439508 17.59481653 +H 6.33333926 3.40854976 17.08796137 +H 4.7096632 1.77323441 18.13207375 +H 6.0774135 0.78838843 18.67413876 +H 5.8501874 2.41922263 19.33285798 +C 1.17173142 -0.89859101 16.78631831 +C 1.13433565 0.17339236 15.78291624 +C 0.12353658 -1.67815916 17.13913518 +H 2.10818088 -1.01133022 17.33266241 +H 1.78722811 1.00796801 16.10143658 +H -0.0469554 0.81001889 15.90856025 +H 0.21428196 -2.42619505 17.91563346 +H -0.855222 -1.54799341 16.68773162 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 120, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.25796e-10,'m^2/(molecule*s)'), n=0.523498, Ea=(-483.451,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00149976, dEa = +|- 0.00944547 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00036966 1.44222212 12.08194624 +Ni 2.52112617 1.43742757 12.067216 +Ni 5.05058894 1.44860941 12.10197035 +Ni 1.25364258 3.62529388 12.06297309 +Ni 3.76765431 3.62190313 12.06626602 +Ni 6.28703618 3.58746032 12.10132593 +Ni 2.50889552 5.79596533 12.06275838 +Ni 5.03128806 5.78499192 12.07190065 +Ni 7.50682381 5.80222905 12.09599354 +Ni -0.00569704 -0.0779535 14.10550024 +Ni 2.48243437 0.00759378 14.26346388 +Ni 5.00664138 -0.01922973 14.06981819 +Ni 1.31297141 2.20829169 14.09402789 +Ni 3.81784151 2.1770888 14.07496024 +Ni 6.29730702 2.1485856 14.35807465 +Ni 2.51458545 4.34478708 14.06686381 +Ni 5.03893679 4.28057378 14.08635031 +Ni 7.53415642 4.36562809 14.07284709 +C 5.65640223 1.10115541 17.19035742 +C 6.93866999 3.2286205 16.94577644 +C 6.56718422 2.03452781 16.42088333 +H 6.10808279 0.10689437 17.27339219 +H 4.6917232 0.96711932 16.69242467 +H 5.4700783 1.47862459 18.20286839 +H 6.52396335 3.60103787 17.88408568 +H 7.7009695 3.85497393 16.48698325 +N 1.11516641 0.80357414 15.24115796 +H 0.21351588 1.37341431 15.94071292 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 121, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90297e-07,'m^2/(molecule*s)'), n=0.669874, Ea=(-331.659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04318, dn = +|- 0.00544584, dEa = +|- 0.0342977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00623985 1.45904325 12.06775916 +Ni 2.51521615 1.44824393 12.06462435 +Ni 5.0263731 1.4501542 12.06874303 +Ni 1.26939133 3.64290609 12.08548979 +Ni 3.76754654 3.63529869 12.08112135 +Ni 6.2694402 3.64132683 12.08168634 +Ni 2.51853225 5.78795673 12.09930803 +Ni 5.00414953 5.8019163 12.10513617 +Ni 7.53456085 5.80668799 12.0710217 +Ni 0.01664301 0.04756319 14.19571631 +Ni 2.50672646 -0.00275708 14.06710761 +Ni 5.01021928 -0.04500727 14.15573616 +Ni 1.263204 2.16953119 14.04259604 +Ni 3.71454987 2.13763264 14.10694891 +Ni 6.31630881 2.21846133 14.15853446 +Ni 2.48074207 4.29439942 14.28140024 +Ni 5.02175676 4.40590987 14.18490173 +Ni 7.54923068 4.3706388 14.06908725 +C 2.70339078 4.04043203 16.29194058 +C 3.8686894 3.52162572 15.69487404 +C 5.01232006 2.86425497 15.47248175 +H 2.00353406 3.33967822 16.74017991 +H 2.74794542 5.01986497 16.75812356 +H 5.70309329 1.71093258 15.89060429 +N 6.2273532 0.65884177 15.29004871 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 122, +label = "O=CC[Pt] + N[Pt] <=> O=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95025e-14,'m^2/(molecule*s)'), n=1.41535, Ea=(-599.127,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0185, dn = +|- 0.0023612, dEa = +|- 0.0148708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00515455 1.44464252 12.09880474 +Ni 2.52643558 1.45986886 12.09445919 +Ni 5.01866576 1.4417315 12.06910833 +Ni 1.26046699 3.6314102 12.04674674 +Ni 3.76616434 3.62757345 12.05840757 +Ni 6.26793029 3.61509899 12.06044594 +Ni 2.52070751 5.81919144 12.10803 +Ni 5.01558502 5.82729763 12.13959579 +Ni 7.51412436 5.80213083 12.06114118 +Ni 0.00197691 0.00985637 14.28363208 +Ni 2.51563576 -0.01050411 14.17245631 +Ni 4.99771448 -0.09216835 14.08352927 +Ni 1.25149068 2.19601134 14.04481315 +Ni 3.76510323 2.24914132 14.16659796 +Ni 6.23961064 2.19429444 14.11262295 +Ni 2.50409476 4.33874454 14.05239709 +Ni 5.01571103 4.3743336 14.06336833 +Ni 7.5315481 4.28998093 14.03082165 +O 3.82957419 0.18504143 15.75124194 +C 5.12482715 2.23315447 15.84618184 +C 3.92798709 1.49021284 16.08344905 +H 5.16551744 3.1632031 16.4178591 +H 6.14762069 1.43123575 16.02808809 +H 3.1699535 1.83999112 16.78943937 +N 7.18353749 0.38969978 16.16557678 +H 6.85032555 -0.42093261 16.68740072 +H 7.99152065 0.7591506 16.66645322 +""", +metal = "Ni", +facet = "111", +) +entry( +index = 123, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04728e-08,'m^2/(molecule*s)'), n=0.623535, Ea=(-435.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03164, dn = +|- 0.0040131, dEa = +|- 0.0252744 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ni 0.0 0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00505069 1.45297898 12.08645134 +Ni 2.52589659 1.45475096 12.07589513 +Ni 5.02567366 1.4588477 12.09579616 +Ni 1.2643952 3.62898392 12.05397181 +Ni 3.78237969 3.63396407 12.080077 +Ni 6.27690112 3.62309753 12.08723363 +Ni 2.52183904 5.81458892 12.06700533 +Ni 5.01658077 5.80050029 12.10278549 +Ni 7.55192761 5.81695541 12.08207163 +Ni 0.04976262 -0.01086937 14.16983793 +Ni 2.51918692 0.00075101 14.07031701 +Ni 5.01477341 -0.03611429 14.1730833 +Ni 1.2794427 2.20192232 14.05145017 +Ni 3.69485614 2.18599517 14.15525775 +Ni 6.32956698 2.27184433 14.18590939 +Ni 2.50715168 4.3553064 14.04185359 +Ni 5.06070692 4.35228575 14.20360436 +Ni 7.57955627 4.38529049 14.06236225 +N 4.04592309 2.54025412 16.10978576 +C 5.34601808 3.15917383 15.74453235 +H 5.81446197 3.7179627 16.56083131 +H 6.05448781 1.8525541 15.78026028 +H 3.40280238 3.1884262 16.55598817 +H 4.11943384 1.6922086 16.6702364 +N 6.28710464 0.54340921 15.45666027 +H 6.51072572 0.16608147 16.38059078 +""", +metal = "Ni", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..c02fafaff4 --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/dictionary.txt @@ -0,0 +1,11929 @@ +vacantX +1 X u0 p0 c0 + +CC(=O)C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CNC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +C=C(C)C(=C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CC=CC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCC(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} + +C=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CNNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(O)C(C)=O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +O=NNN=NC +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +CN=NC(C)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +OCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CCCC=N +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +OON=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} + +CONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=CC(=C)O +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC(=C)CN +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +N=C=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} + +N=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +CC(O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +NCC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=CCOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)C(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +N=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +N=C=C=N +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +CCCN +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +ONOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C=CCC=CC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C=C=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC#N +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)OCO +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C=C(O)OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=NC=C=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +CN=CN +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +NC=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +NON=N +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +[Pt]OCO[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CCC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CC=CCO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +O=CCCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CC=COC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CN=NC=C=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=C=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +ONO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(O)=C=O +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCCCC +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CC(N=C)O +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(ON)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(=O)ON +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +OCN=C +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +C=CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CC(=O)C=N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +ONNN=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCCNO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCC(=O)N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)OC=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} + +NNC(C)C +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +CN=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +OONN=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +OCCC=N +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CCOOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +NCN=C +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)OC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NC=N +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +C=C=C=C=C=C +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CCOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N=C=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +CCC(=O)CO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CC(=C)NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCCO +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +[O-]N=[NH+]CO +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C=CC=C=C +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=NNC=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C(O)C=CC +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=C +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C#CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +OON=N +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +COC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +COCOOCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +NNN=N +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C=NN=N +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CN=NC +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C=CCO +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +NCC=C=C +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C(O)OCOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} + +CN=NN=C +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +N=CC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +O=NNNN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=C(O[Pt])O[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CNC(O)C +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CCCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +CNN=NC +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OC(=O)N=C +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(NN)O +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +C=CCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +NOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +O=NN=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} + +NONN=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC(O)N +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +NNNN=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COCONC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} + +CN=NCC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=NOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} + +C=C=C=C +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +OC=N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC=CCC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +CCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CON=NC +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +COCOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=COC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)C=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +NOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} + +CC=CC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CC(C)=CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +ONN=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +CCOC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC(C)OC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CNC#N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NCOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NCCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(O)O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +N=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} + +C=CCC(=C)C +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C(C)OCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CC(NN=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +C=C(O)O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CNC(=O)C +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(C)=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +NOC=C=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCOCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CN=NON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC=CN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CC(=O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C=C(C)C(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCOOCC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +NCC(C)C +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} + +NNC(=O)O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CN=NOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=CON=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} + +C=COOCC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC(C)OC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +[Pt]#CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {3,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CNNN +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +ON=CC=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CCC=N +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +O=C=C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} + +CCOCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=NC(=C)C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=CO +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +ONN=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CC=CC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CCCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CCOCCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CNCCO +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NC=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CCC(=O)C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +OCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +ONC(=C)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +NOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +CC([NH+]=N[O-])C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +O=NNOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +C=CCC(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CNC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +COCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)O +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CC(O)C=O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +OCOC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC(O)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)O +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +NNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NC=CC=C +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +CCOOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OCON=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[Pt]=CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=CCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CC(N=N)O +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +CN=NC(=C)O +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCC=C(C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} + +O=CC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +N=C=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O-]N=[NH+]OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} + +NONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +NC=CN +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} + +CCCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +NCC=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +OCCN=N +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +N=CC#N +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +NN=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CC=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +COCOCC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +CN=NCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +N=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C(C)C(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CNCO +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +ON=C=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=C=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CCOCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +CC=CC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +[O-]N=[NH+]C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +OOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +ONC(C)C +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CC(C)=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CCCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CNN=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +N=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)C(C)C +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C=CO +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=COOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NNOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +NC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OCCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +CC(C)CO +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NNCC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +COCOON +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C=COC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +OCONN=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CC(C)C(C)O +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +NC=C(C)C +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +C=C=C(C)C +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=C(O)OC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} + +CCCN=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +NOCC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CC=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +OC(=O)ON=N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +OC(=O)C#N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} + +CN=NOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +CN=C=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +ONC=C=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{3,S}{5,vdW}2Ou0p2c0{1,S}{4,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +OC(=C)N=N +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +C=C=C=CO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CNCN +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CN=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC=C(C)O +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CC(=O)C(C)C +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +ON=C=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} + +CN=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C=C=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +OCCN=O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=NC=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +NOC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +OONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=CCC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=C(C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=CC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NN +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C=CC=CC +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(=C)NN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C=COOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C#N +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +NN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=CCCO +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CC=COC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +NOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} + +C=C(C)OO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=COOC=O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CCCC(C)C +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} + +C=NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CC=CC=N +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NN +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=COC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} + +NCC#N +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +C=CC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCNN +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NNOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +C=C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NNC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)CC +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +O=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CCC(=O)NN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} + +C=C(C)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +COOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +ONC=O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=C(C)CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +ONCC=C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +ON=C(C)C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +OCC#N +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +O=C=CC#N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} + +1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N=C=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CCC(=O)N=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(=O)OC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +CC(C)=C(C)C +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +COCON=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} + +CCC=NC +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CC(C)CCO +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +C=C=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC=CNN +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,vdW} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +NN=CC=C +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +CN=C(C)C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(N)C +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +CCOC(C)=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCNO +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +C=CCOC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCC(=O)NO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=CC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} + +CN=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NNC=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=NC=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CN=NC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +1Ou0p2c0{2,S}{3,S}{10,vdW}2Cu0p0c0{1,S}{4,S}{5,S}{6,S}3Cu0p0c0{1,S}{7,S}{8,S}{9,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{3,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CN=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +NCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +C=CCCO +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +NN=C=N +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CC(C#N)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CN=NN=NC +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CC=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=C=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +C=C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +ONOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} + +O=NC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +[O-]N=[NH+]C(=C)C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CC(=C)NO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=C(O)CO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +ON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=COOC(=O)O +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} + +CCC(=O)NN=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCC(=O)C(C)C +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C=C=CCCO +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +CC=CNO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +O=C(O)OCO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +C=C(O)OC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +OCCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +N=C=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CCC(=O)N=N +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} + +ON=C=C=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +O=C(O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +O=CCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +COCOC=C=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +ONC=N +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCCNC +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C=C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,D}2Nu0p1c0{3,S}{4,S}{5,S}{6,vdW}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,vdW} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CONC +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=NNC(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +O=C=CCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +NN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +NCN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +OCONO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NNNN +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[O-]N=[NH+]O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +C=CC=CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C(O)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +CNO +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CCCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C=C=C=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CC(N=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CN=N[NH+]=N[O-] +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +ON=NO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=O +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} + +CC(=C=N)O +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + 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p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +COCON +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +N=C=C(C)C +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +OC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} + +N#CC#N +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} + +C=C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCON=NC +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC=CN +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CC=CCC +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +COCOCCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {5,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CN=NC=C=O +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NC=C=N +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CC=COO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CCC=CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CCCCO +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NN=NO +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CC(=O)CN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=NC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CC(N=C)C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CNC=N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +OCN=O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=CC=CC=C +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +COCOO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +CC(=C)ON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]ON +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +OON=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +O=NC=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} + +CN=NC(O)C +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +C=C=CC(C)O +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]N=N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +C=CC(=C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC(CN)O +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CNN +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +[O-]N=[NH+]N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +NNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=N +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +NC=C +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CCC(=O)ON +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +NCN=N +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCOON +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NNNO +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CCON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=C=C=C(C)O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +CCOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +OCN=N +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC(=O)CO +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +NN=NN +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C(N=N)C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=COC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCCOCOC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +C=C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)CCO +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +CC=CON +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NC=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=C(O)C(=C)O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=CC=CO +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CCC(=O)CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +CCC=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +OCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C=C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +O=C=CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NNC(=C)O +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +ONN=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=NC(=C)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C=COCCC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +ON=CC=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(=C)N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=C=COC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C(O)C=O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +CN=NC(=O)CC +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CC(O)C(C)O +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +C=C(C)O +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NOOC(=O)O +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CNC(=C)C +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C=N +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CC=CC(=O)O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C=C=N +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +ONNO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +COCONN +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)C +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +COCOC(C)=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CC(C)O +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)C(=O)CC +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} + +OCCNN=O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +OO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +N=CC(C)C +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC#N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} + +CC(C)CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CCCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CN=NCN +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +CC(O)C(=O)O +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCCC=C +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NOC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=CCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OC(=C)C#N +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OC(=O)N=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +COCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=CCC(=C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CNC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CC=CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CC(NN=O)C +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CN=NN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} + +CNOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCOOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +OCCCCO +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +ONC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +C=CC(C)O +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=C(C)C(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +N#N +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NCCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +CC=CO +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +N=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NCN +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CN=NOC=C +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CC=C=N +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NNN=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=NN=C +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +COCONN=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C=COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +CC=N +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CN=NCC=O +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC(O)C=C=O +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O=CCN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=C=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +COCONO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CNC(C)C +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +CC=COC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +CC=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C=CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CCCOCC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +CC(=O)C(C)=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=C(C)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +OC=C=N +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CC=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +O=CO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC(=O)C#N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +NOON +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=CCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CC(=C)N=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NC#N +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NCO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CNNC +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(O)CC=O +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +OCCC#N +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC=CN +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +O=C(O)C(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CCCC(=O)CC +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +CC(=O)C(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CN=NN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +NCCN +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CC(C=N)O +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC=CN=C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CCCCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +[O-]N=[NH2+] +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CCCCCO +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +OCOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +COC=N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)=CO +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CN=NCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CCCCO +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +[O-]N=[NH+]CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +O=NC#N +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +C=C=C(C)O +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CN=NNN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C(O)OOCO +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +ONC=C=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=C=C=C=N +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CN=CC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +ON=C=C +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NNN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=COCCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CC=NO +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NNCCO +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +NC(=C)O +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C(C)C +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +NCNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +NN=C +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +OCCN=C +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=CC=N +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NCC=N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=C(O)C(C)O +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC(=O)N=C +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=C=CC(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=O +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +CC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +N(C#N)N=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +C=COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +COCOCN +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} + +ONCO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +C=C=CC=N +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +N=NOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} + +CC(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +NOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +OCON=N +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=COC(=C)C +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +COCOOC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +CC(O)CO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} + +C=NC#N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[O-]N=[NH+]C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +NNC#N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CC(=O)C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +O=COC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} + +1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +O=CCO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +O=C(O)OOC(=O)O +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CC(O)=CC=O +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=NN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +NNO +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C=COC(=O)CC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CN=NNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +NC=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCN=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=CCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C=O +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +OC(=O)ON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +O=C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} + +CCCN=C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NCNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +COCOOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[O-]N=[NH+]C=CC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +NC=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=CN)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +CC(O)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +COCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +CCN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=NC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} + +C=C(O)C=C=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=C)C +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C=CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CCC=C(C)O +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +O=C=CC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CC(N=N)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +O=O +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CC=COCC +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CN=NOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CNN=N +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +NOOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +ONC#N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OC=C +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +NOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=C=C=O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +C=C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CNCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +O=CCC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCC=NN +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +COCON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C=COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +ON=C=C=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CC=CCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +O=NNC(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +OCCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NN=C=C=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CC(=C)C=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=COOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(C)=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +CCN=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[O-]N=[NH+]OCOC +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +CN=N[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)NN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCCNO +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NN=CO +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +ON=CO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CCC(=O)NC +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +C=COC(C)C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCONC +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} + +OCNN=O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C=CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=C=COCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +N=CC=N +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CCCC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +OCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +NNCN +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CN=NC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCOC(C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(C#N)C +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +[O-]N=[NH+]CCC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=C)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]NC +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +O=C=CCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C=C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +ONOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +ONCC=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O=C=CC=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CCCNN +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NN=CN +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(=O)NO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C=C(C)CCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +ONC=C +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CC(C)=C(C)O +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} + +COCOC(C)C +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CCC(=O)C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +O=CCNN=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +NOC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CNC=CC +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +O=CCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +CN=C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O=NNN=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} + +CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C=CC=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CC(C)OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +C=COOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +OC(=O)C=N +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NN=C=C +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +NNCO +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +C=C(C)OC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CN=NC=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C=COC=CC +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCCC(C)O +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} + +C=C(C)CO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +NNC=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=NC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +N=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +C=C=COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C=C(C)OCC +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +N=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +ON=C(O)C +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..6b67a79c57 --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_finetuned_BEEF_vdW/reactions.py @@ -0,0 +1,216593 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_finetuned_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Pt111 using the finetuned model from https://doi.org/10.26434/chemrxiv.15000328/v2 +on the full original set of possible reactions we then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +entry( +index = 0, +label = "N=C=[Pt] + O=C=[Pt] <=> N=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000945058,'m^2/(molecule*s)'), n=-1.02498, Ea=(153.01,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00104, dn = +|- 0.000134052, dEa = +|- 0.000844257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *2 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {6,S} +4 *2 C u0 p0 c0 {3,D} {5,D} +5 *3 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00961133 1.64087292 12.62222612 +Pt 2.83343557 1.65131521 12.56342455 +Pt 5.67739014 1.6408158 12.62258778 +Pt 1.39948998 4.10425685 12.62563927 +Pt 4.26769405 4.10467908 12.62667257 +Pt 7.08111154 4.08749489 12.62710726 +Pt 2.83320253 6.53900178 12.60089319 +Pt 5.66454744 6.53093587 12.60419574 +Pt 8.4964771 6.53076372 12.60544246 +Pt 0.01423199 -0.02281819 14.92639796 +Pt 2.83565351 0.06123512 14.88516787 +Pt 5.65478353 -0.02366144 14.92799315 +Pt 1.43906303 2.45476986 14.91415753 +Pt 4.22948406 2.45351285 14.91208212 +Pt 7.08391399 2.37248767 15.03180579 +Pt 2.8320464 4.9077521 14.93656082 +Pt 5.67485378 4.91103421 15.05217956 +Pt 8.47778002 4.9103202 15.0613321 +N 7.08966341 2.45524178 18.02933376 +C 7.0771408 2.95023475 16.9125765 +H 7.08270477 2.96162298 18.90734384 +O 7.04226755 5.467614 17.66676245 +C 7.03637738 4.80560606 16.66788515 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1, +label = "O=CC[Pt] + N=[Pt] <=> N[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46901e-13,'m^2/(molecule*s)'), n=1.65616, Ea=(184.101,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03459, dn = +|- 0.00438066, dEa = +|- 0.0275893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01097967 1.60356405 12.63165922 +Pt 2.84385842 1.64602416 12.58760663 +Pt 5.67060152 1.64932285 12.58550685 +Pt 1.41884099 4.08102816 12.56670001 +Pt 4.29664628 4.11183885 12.66162997 +Pt 7.06467614 4.11385482 12.62731784 +Pt 2.85153682 6.5465969 12.59912361 +Pt 5.67437981 6.50835592 12.6852959 +Pt 8.50113812 6.5458922 12.57563961 +Pt 0.01339032 0.14653945 14.97359926 +Pt 2.89618053 0.04312102 14.89209067 +Pt 5.67308638 0.03045007 14.89634865 +Pt 1.45672696 2.49603868 14.9381111 +Pt 4.26290176 2.45933288 14.93226348 +Pt 7.09428506 2.5117864 14.88680244 +Pt 2.7835065 4.88026309 14.85688095 +Pt 5.77387858 4.80902186 15.48793478 +Pt 8.53873872 4.9293307 14.89581715 +O 7.25861828 6.40103057 18.60407984 +C 6.34382892 4.40755126 17.46961309 +C 6.40503509 5.78520749 18.04689005 +H 7.28327542 3.87011254 17.60696533 +H 5.49349241 3.8581026 17.87971648 +H 5.28678679 6.3676905 17.50105121 +N 4.52550865 6.21151803 16.49273443 +H 3.68522588 5.80875804 16.9373908 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2, +label = "[Pt]CCC=[Pt] + O=[Pt] <=> [Pt]CCC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.27031e-08,'m^2/(molecule*s)'), n=0.647687, Ea=(118.483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02612, dn = +|- 0.00332234, dEa = +|- 0.020924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 O u0 p2 c0 {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02400171 1.63931684 12.57425046 +Pt 2.84594065 1.58837828 12.63562577 +Pt 5.6660877 1.61515544 12.62470516 +Pt 1.43124875 4.08216443 12.61494261 +Pt 4.22744634 4.10266492 12.67449416 +Pt 7.05474238 4.08167757 12.59269722 +Pt 2.87761732 6.5306114 12.57805451 +Pt 5.71948185 6.51746861 12.6475931 +Pt 8.52347568 6.53579631 12.6274737 +Pt 0.17424663 0.05512074 14.86797648 +Pt 3.01178682 -0.03144003 15.19960905 +Pt 5.85261539 0.14226087 14.88187414 +Pt 1.48922226 2.44668294 14.92911287 +Pt 4.26710538 2.4658515 14.93725212 +Pt 7.14199956 2.4610567 14.90998965 +Pt 2.84000329 4.92547044 15.01658752 +Pt 5.60518978 4.88189268 15.12936857 +Pt 8.3823014 4.80765225 14.89269196 +C 7.09978631 5.46464622 17.65046863 +C 5.6968783 5.00200228 17.21482911 +C 7.95880032 5.93111943 16.51608371 +H 7.63738052 4.64287174 18.142524 +H 7.0199869 6.27661861 18.38727895 +H 4.91580353 5.70571865 17.50453464 +H 5.45749162 4.00750054 17.59223717 +H 9.2933136 6.05072804 16.712247 +O 10.50948606 6.23114637 16.47166964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 3, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.54898e-13,'m^2/(molecule*s)'), n=1.43556, Ea=(280.765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06274, dn = +|- 0.00784, dEa = +|- 0.0493761 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03630408 1.62008765 12.7117215 +Pt 2.83173947 1.65791496 12.62065045 +Pt 5.64971082 1.65315163 12.62694235 +Pt 1.40183664 4.08504034 12.58202579 +Pt 4.23076158 4.09128334 12.59695476 +Pt 7.07791702 4.07936842 12.5912213 +Pt 2.83943339 6.56407876 12.64019676 +Pt 5.63426418 6.57162491 12.63158281 +Pt 8.4838613 6.54944329 12.58066021 +Pt -0.03460699 0.00885252 15.26974096 +Pt 2.81637643 0.03174764 14.91170931 +Pt 5.61844707 -0.00344355 14.91183003 +Pt 1.40179722 2.48443129 14.93908416 +Pt 4.18276193 2.4647305 15.08199237 +Pt 7.0822106 2.46281766 15.07946309 +Pt 2.77093641 4.93392402 14.90246176 +Pt 5.66771051 4.95586129 14.87906258 +Pt 8.50262881 4.93949406 14.91143306 +C 5.6347755 3.63648958 17.58385043 +C 4.87903063 5.51915871 17.85260289 +C 5.6103963 3.37895063 16.16737414 +H 4.94416038 3.07377171 18.20997252 +H 6.61316752 3.80932088 18.02624296 +H 4.83854613 5.57974185 18.93571081 +H 4.01461312 5.12624262 17.33468808 +H 5.80389811 5.78955917 17.36769214 +C -1.20660057 0.17893943 18.10765265 +C 0.03099176 -0.03777458 17.27717298 +H -1.55776056 1.20246812 17.94605482 +H -2.02259264 -0.49215134 17.83287405 +H -0.98598426 0.06423582 19.17543643 +H 0.9015639 0.50854303 17.64392302 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 4, +label = "CCC=[Pt] + O=[Pt] <=> CCC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77567e-13,'m^2/(molecule*s)'), n=1.65266, Ea=(115.067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02535, dn = +|- 0.00322565, dEa = +|- 0.0203151 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 O u0 p2 c0 {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04138485 1.647418 12.65196805 +Pt 2.79050966 1.58381925 12.62468846 +Pt 5.68110707 1.66705223 12.60854355 +Pt 1.3856095 4.07883826 12.62782788 +Pt 4.23042688 4.08200186 12.56801767 +Pt 7.0773142 4.09794584 12.63708502 +Pt 2.83575477 6.54076005 12.58678984 +Pt 5.65557965 6.52816571 12.64104985 +Pt 8.49313533 6.56629279 12.58410523 +Pt 0.01323106 0.02429923 14.95215085 +Pt 2.83679433 -0.01512011 15.06208671 +Pt 5.76685568 0.10112689 14.87712524 +Pt 1.41228096 2.42442434 14.96170834 +Pt 4.1711351 2.39743828 14.86764932 +Pt 7.11634439 2.58887278 15.19496789 +Pt 2.83681283 4.91348913 14.91890914 +Pt 5.48204469 4.81433879 14.94261209 +Pt 8.68465508 4.96751085 14.88166061 +C 5.62311597 3.33297515 17.77376811 +C 5.02653115 4.43857413 18.66142979 +C 6.277149 3.86652948 16.53819543 +H 6.38548246 2.77179323 18.33249215 +H 4.84775561 2.60071939 17.50011319 +H 4.26369314 4.99954987 18.11750173 +H 5.80187312 5.13649893 18.98588034 +H 4.56798836 3.99385726 19.54660632 +H 7.02085216 4.97064975 16.70506706 +O 7.79602785 5.94925967 16.46927613 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 5, +label = "O=CO[Pt] + vacantX <=> O=C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.66414e-13,'m^2/(molecule*s)'), n=1.44126, Ea=(158.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06174, dn = +|- 0.00771875, dEa = +|- 0.0486125 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00215359 1.64926218 12.58997285 +Pt 2.8650471 1.6654906 12.64542197 +Pt 5.66766356 1.6616748 12.62278065 +Pt 1.40652548 4.09965276 12.58361551 +Pt 4.24553686 4.10332288 12.60019245 +Pt 7.068843 4.09122704 12.61917594 +Pt 2.82945981 6.56398452 12.58507968 +Pt 5.66760817 6.52416918 12.64478481 +Pt 8.48962034 6.5557964 12.58425579 +Pt -0.03872517 0.06334081 14.93542326 +Pt 2.80533742 0.04842144 14.93175828 +Pt 5.62626311 0.04271757 14.91083494 +Pt 1.37034664 2.49891137 14.92718447 +Pt 4.14974795 2.48320588 15.00381368 +Pt 7.12956525 2.45259657 15.01820337 +Pt 2.7556953 4.97777528 14.88170866 +Pt 5.6066054 5.02934035 14.98752682 +Pt 8.4634867 4.96422535 14.90191836 +O 5.13064738 3.61762429 16.42904726 +O 7.45078684 3.57488566 17.65644476 +C 6.75727597 2.79422543 17.06131709 +H 6.24266856 1.91828467 17.47899537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 6, +label = "CN[Pt] + OC=[Pt] <=> OC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.98392e-14,'m^2/(molecule*s)'), n=1.57614, Ea=(59.1969,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01031, dn = +|- 0.00132198, dEa = +|- 0.00832583 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00942129 1.62052049 12.64954258 +Pt 2.84020858 1.63079338 12.58405457 +Pt 5.6927676 1.61909248 12.6583672 +Pt 1.40761911 4.07727834 12.57395801 +Pt 4.26647821 4.07695072 12.57316758 +Pt 7.08676439 4.06913629 12.61504177 +Pt 2.83744405 6.54110891 12.62270146 +Pt 5.65338909 6.56501142 12.62157814 +Pt 8.52123217 6.56330607 12.62617121 +Pt -0.00987251 -0.03795419 15.11076863 +Pt 2.85458292 0.00196405 14.95000657 +Pt 5.72701243 -0.04284517 15.13243112 +Pt 1.43778863 2.42291361 14.90458824 +Pt 4.25513282 2.41690961 14.90225577 +Pt 7.08375091 2.61429525 15.01938977 +Pt 2.84823105 4.80298448 14.86685904 +Pt 5.66287835 4.95438285 14.89476799 +Pt 8.53626248 4.95060622 14.90995416 +N 7.17611371 2.4792438 17.09777488 +C 6.19669321 3.15422217 17.96410969 +H 6.43409252 2.94045784 19.01218279 +H 6.20885492 4.23936363 17.81566903 +H 5.19576381 2.7840174 17.73767045 +H 8.12047584 2.74909846 17.37595493 +O 7.13883485 -1.05730294 17.58298504 +C 7.12375946 -0.0902073 16.66299553 +H 7.13207126 1.13269508 17.12623097 +H 7.15350839 -1.95188034 17.14700783 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 7, +label = "CCC[Pt] + vacantX <=> C=C + C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08967e-09,'m^2/(molecule*s)'), n=0.00463664, Ea=(245.959,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.15715, dn = +|- 0.0188047, dEa = +|- 0.118431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {12,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {3,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00114932 1.67157678 12.59031748 +Pt 2.83309497 1.67249475 12.58962748 +Pt 5.66402237 1.65415737 12.59506663 +Pt 1.41725157 4.07062969 12.63773547 +Pt 4.26936418 4.12075494 12.64202869 +Pt 7.05909662 4.1207235 12.64207795 +Pt 2.81733755 6.53548255 12.57208752 +Pt 5.66325216 6.54719179 12.59722852 +Pt 8.5114147 6.53471104 12.57046792 +Pt -0.06064177 0.02615344 14.82059753 +Pt 2.89857032 0.02479505 14.8155841 +Pt 5.66527536 0.03722489 14.92042143 +Pt 1.41721642 2.45867086 15.0637885 +Pt 4.26177056 2.50285607 14.92658088 +Pt 7.06930447 2.50162311 14.92672744 +Pt 2.82132037 4.92679869 14.94002989 +Pt 5.66547549 5.026397 15.12905183 +Pt 8.51004142 4.92679172 14.94046511 +C 5.75433935 6.54210121 18.29684812 +C 5.67110339 8.54768705 17.32836039 +C 5.65768467 5.36184029 17.5145616 +H 4.88648429 6.83783491 18.87406874 +H 6.71759268 6.78707758 18.72783163 +H 4.71455536 8.19488181 16.97687827 +H 5.68444349 9.29427282 18.11598187 +H 6.61573773 8.21191715 16.93016508 +H 6.54566817 4.73521502 17.50378089 +H 4.70555232 4.8420859 17.55478301 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 8, +label = "OCO[Pt] + CO[Pt] <=> O=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.08991e-18,'m^2/(molecule*s)'), n=1.69227, Ea=(162.804,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11683, dn = +|- 0.0142362, dEa = +|- 0.0896593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {13,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 *4 O u0 p2 c0 {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00128545 1.62412203 12.6069269 +Pt 2.83339381 1.61772948 12.59045159 +Pt 5.68263695 1.62987887 12.62143898 +Pt 1.41974603 4.06116343 12.62375885 +Pt 4.24618821 4.07753631 12.58180313 +Pt 7.08372722 4.05112154 12.62964514 +Pt 2.84655408 6.5326083 12.62322373 +Pt 5.67103824 6.52930601 12.58843301 +Pt 8.48041165 6.53420784 12.60989535 +Pt -0.08270921 -0.08458118 14.9295974 +Pt 2.92366175 -0.06839015 14.98129404 +Pt 5.65018655 -0.04668091 14.92230664 +Pt 1.43154045 2.54089665 14.93020576 +Pt 4.25566848 2.44557912 14.89509203 +Pt 7.05836136 2.44190799 15.02430581 +Pt 2.84047531 4.88074663 14.9365632 +Pt 5.65855442 4.88035173 14.89557827 +Pt 8.50686883 4.90553553 14.92891169 +O 6.69986341 4.07107912 18.21281846 +O 7.28591237 2.07700324 17.05936393 +C 6.42730401 2.69859269 17.97428485 +H 6.57168927 2.20538426 18.94442376 +H 5.38403272 2.55644137 17.64737885 +H 6.4648583 4.56867302 17.40787615 +O 1.36115216 0.82848307 16.10639357 +C 0.89827665 1.68200389 18.40726768 +H 1.92978916 1.45376686 18.19475556 +H 0.6023414 2.70984142 18.54098188 +H 0.24685005 0.88619544 18.73009769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 9, +label = "CO[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46411e-13,'m^2/(molecule*s)'), n=1.58115, Ea=(53.5109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01496, dn = +|- 0.0019129, dEa = +|- 0.0120474 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01161145 1.60753522 12.68821561 +Pt 2.84517661 1.61265537 12.58137567 +Pt 5.69522165 1.62320937 12.62630376 +Pt 1.42879675 4.05993342 12.57463572 +Pt 4.26579878 4.06392335 12.5856788 +Pt 7.09871461 4.05517546 12.60112837 +Pt 2.85753892 6.52310418 12.61307121 +Pt 5.65812875 6.53608016 12.62401457 +Pt 8.50685897 6.51874966 12.56783097 +Pt 0.09638067 -0.0911617 15.02693406 +Pt 2.9125915 -0.05235453 14.91723366 +Pt 5.68185771 -0.06696001 14.89574625 +Pt 1.48859791 2.41844517 14.91246437 +Pt 4.26926278 2.40075967 14.90919477 +Pt 7.12701957 2.38858916 15.06687234 +Pt 2.86073212 4.83288749 14.90120443 +Pt 5.71390914 4.83756984 14.88841125 +Pt 8.55061041 4.86669258 14.89730078 +O 7.01197093 2.76970204 17.11282834 +C 6.83543419 1.76797378 17.99146965 +H 7.12873787 2.07146741 19.00427867 +H 5.85973334 1.25683698 17.94259114 +H 7.62711997 0.84703952 17.68865995 +N 0.0178251 -0.12355641 17.07117878 +H -0.30214491 -1.02866066 17.42028383 +H 0.9346714 0.05859013 17.48337128 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 10, +label = "[Pt]C=CC=[Pt] + [Pt]N=O <=> [Pt]C=CC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66655e-07,'m^2/(molecule*s)'), n=0.536899, Ea=(122.555,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01162, dn = +|- 0.00148809, dEa = +|- 0.00937198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00097886 1.64903485 12.66147446 +Pt 2.87541828 1.61537427 12.59978416 +Pt 5.71507504 1.68171069 12.66127763 +Pt 1.41621625 4.12797968 12.58683831 +Pt 4.26605462 4.1002215 12.58874577 +Pt 7.09209276 4.11513932 12.61496472 +Pt 2.87253015 6.59014367 12.64118435 +Pt 5.66899699 6.58432263 12.59678233 +Pt 8.52512509 6.54779362 12.62441466 +Pt -0.10061005 0.17324795 15.07299465 +Pt 2.85987016 0.04920515 15.04284245 +Pt 5.64439293 0.08219283 14.93241853 +Pt 1.50952422 2.48309588 14.85274621 +Pt 4.22515122 2.49137399 14.94416307 +Pt 6.96934372 2.60395089 15.11590066 +Pt 2.85512004 4.93957092 14.90402148 +Pt 5.55127462 4.98021814 14.876096 +Pt 8.65808195 4.9200405 15.00315031 +C 7.62034044 4.99173181 16.98811139 +C 6.67139444 5.82251332 16.29473986 +C 7.83558282 3.62368582 16.61787064 +H 8.16158419 5.39341969 17.84522629 +H 8.48638719 3.04521451 17.27163939 +H 5.56311927 6.58408756 17.03345242 +O 4.22478812 7.86691242 17.98834593 +N 4.58316172 7.26280869 17.00409627 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 11, +label = "OCO[Pt] + C[Pt] <=> C=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.35043e-19,'m^2/(molecule*s)'), n=2.67123, Ea=(79.9549,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0204, dn = +|- 0.00260244, dEa = +|- 0.0163901 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00357469 1.62981558 12.65233717 +Pt 2.83780554 1.64750669 12.58330879 +Pt 5.67716655 1.65685482 12.60689786 +Pt 1.4203831 4.10107226 12.58150542 +Pt 4.25744757 4.10768091 12.59033362 +Pt 7.08501283 4.08290361 12.62000597 +Pt 2.84627526 6.55950551 12.60962405 +Pt 5.64884751 6.5703596 12.63961514 +Pt 8.4936107 6.55110649 12.57339818 +Pt 0.07545464 0.0153055 15.09011881 +Pt 2.89172993 0.04294627 14.92660704 +Pt 5.66962875 0.02187601 14.88733942 +Pt 1.46577463 2.50812666 14.8980883 +Pt 4.25323608 2.49794518 14.90740363 +Pt 7.08148075 2.54179231 14.9741063 +Pt 2.84758798 4.93228815 14.90930421 +Pt 5.68707471 4.9555128 14.92292068 +Pt 8.53410549 4.96581086 14.91869167 +O 6.85067884 3.07438057 19.30006067 +O 7.31649222 2.31231189 17.13644313 +C 6.29162631 2.5856553 18.10935693 +H 5.76385284 1.66466453 18.37067897 +H 5.60693673 3.29965058 17.6382642 +H 7.25585047 3.93530715 19.11763773 +C -0.0016861 0.0011004 17.08196225 +H 0.95270722 0.12645638 17.59799709 +H -0.63702315 -0.76131521 17.53884122 +H -0.68135298 1.25909929 17.20730486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 12, +label = "[Pt]CCC=[Pt] + [Pt]C#N <=> [Pt]=CCC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.40128e-09,'m^2/(molecule*s)'), n=0.815255, Ea=(146.561,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03491, dn = +|- 0.00442043, dEa = +|- 0.0278398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +13 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01274103 1.60578876 12.67030921 +Pt 2.80857631 1.61142626 12.60856981 +Pt 5.67723121 1.60330588 12.65329513 +Pt 1.39871259 4.0364988 12.59346051 +Pt 4.25386255 4.04969489 12.57073274 +Pt 7.06993671 4.04833082 12.59744094 +Pt 2.8286757 6.51959 12.61029798 +Pt 5.63250966 6.5371265 12.63118104 +Pt 8.50336656 6.53662886 12.60985844 +Pt -0.05535458 -0.11481093 15.11236404 +Pt 2.82842209 -0.08502149 14.93006676 +Pt 5.67063468 -0.12203334 15.06355588 +Pt 1.44206802 2.36127678 15.0404663 +Pt 4.23114513 2.35853029 14.90944178 +Pt 7.05807477 2.46060971 15.05657709 +Pt 2.83570534 4.76283538 14.84043664 +Pt 5.64545029 4.86306497 14.90176903 +Pt 8.48054854 4.86640206 14.88476149 +C 6.90585613 0.98479131 17.60302784 +C 7.06039855 2.33813803 16.99763287 +C 7.0146281 -0.16324719 16.62936692 +H 7.60933034 0.83988824 18.44071157 +H 5.90456657 0.94446378 18.07162295 +H 6.83537982 3.21046397 17.61311871 +H 8.70261453 2.51339663 17.21302671 +H 7.01976654 -1.12826516 17.14154628 +N 2.22873684 2.46265265 17.97847943 +C 1.3833784 2.46107238 17.13430552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 13, +label = "OC=[Pt] + N=[Pt] <=> N#[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.41893e-13,'m^2/(molecule*s)'), n=1.53744, Ea=(165.262,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00823, dn = +|- 0.00105636, dEa = +|- 0.00665293 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 *4 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02904096 1.67031598 12.6435577 +Pt 2.82485723 1.62578711 12.61394364 +Pt 5.68086041 1.67158532 12.64108792 +Pt 1.40310688 4.10642036 12.61619612 +Pt 4.25077092 4.10695041 12.61674799 +Pt 7.07378879 4.09975046 12.60537643 +Pt 2.82635336 6.55680451 12.59313805 +Pt 5.65994102 6.57354678 12.60421575 +Pt 8.48714598 6.57476575 12.60367995 +Pt -0.03198877 0.05003153 14.92407211 +Pt 2.82659728 0.03604368 15.09858051 +Pt 5.68197503 0.05544961 14.92137467 +Pt 1.4390325 2.44726051 14.93409832 +Pt 4.21185407 2.4534708 14.93996264 +Pt 7.08247302 2.49392267 15.17464696 +Pt 2.82225762 4.92908706 14.91480373 +Pt 5.56838588 4.92217872 14.92465485 +Pt 8.57140988 4.91989678 14.92313771 +O 6.02154669 2.71895481 17.91346428 +C 7.06611639 3.05336862 17.12372517 +H 7.9980796 2.9269347 17.68396034 +H 5.19521951 2.73416531 17.38563985 +N 7.07274779 5.47417923 16.14372591 +H 7.06567087 4.48361435 16.90241203 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 14, +label = "CC(O)=[Pt] + vacantX <=> O[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3788e-07,'m^2/(molecule*s)'), n=0.229757, Ea=(70.1063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02821, dn = +|- 0.00358424, dEa = +|- 0.0225735 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 {3,D} +9 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 O u0 p2 c0 {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0332142 1.63580504 12.63049145 +Pt 2.8424612 1.64461283 12.61956056 +Pt 5.66392363 1.64108852 12.62948955 +Pt 1.41352219 4.08086636 12.58635189 +Pt 4.25255684 4.08485713 12.63070868 +Pt 7.06814374 4.08147974 12.61701956 +Pt 2.82577156 6.53604271 12.58822531 +Pt 5.646292 6.50964887 12.63125181 +Pt 8.48498434 6.54209624 12.58637215 +Pt -0.0146602 -0.01182483 14.94044734 +Pt 2.79960382 -0.02331941 14.92055362 +Pt 5.65892413 -0.01762917 14.90944986 +Pt 1.37700608 2.4378892 14.91909482 +Pt 4.14064705 2.39293129 14.9693419 +Pt 7.09338298 2.44760619 15.09759889 +Pt 2.81515999 4.91418091 14.90900872 +Pt 5.6695606 4.91171117 15.09901798 +Pt 8.53517486 4.92908114 14.9007523 +O 4.51460314 2.63170752 17.01015882 +C 6.75011553 3.91038652 17.85034115 +C 6.3720357 3.67218209 16.43423301 +H 5.96017933 4.4547395 18.37162752 +H 6.95064089 2.96970033 18.36852845 +H 7.66503204 4.51309603 17.85916855 +H 4.80417309 1.74940552 17.30341306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 15, +label = "[Pt]=CCC=[Pt] + C=C=C=[Pt] <=> [Pt]=CCC#[Pt] + C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99386e-08,'m^2/(molecule*s)'), n=0.629676, Ea=(146.028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01847, dn = +|- 0.00235835, dEa = +|- 0.0148528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {14,D} +9 *4 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {8,D} +15 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *4 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *6 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03319808 1.67817484 12.62875792 +Pt 2.90407966 1.66600537 12.68820894 +Pt 5.72303453 1.64966619 12.66808019 +Pt 1.46658759 4.06898275 12.62730622 +Pt 4.30562587 4.08706102 12.59175103 +Pt 7.16280725 4.06859287 12.62094097 +Pt 2.86494489 6.55126476 12.58991621 +Pt 5.77449281 6.56602825 12.54628199 +Pt 8.57173228 6.59076133 12.70732609 +Pt 0.15261801 -0.04655779 14.78426857 +Pt 3.01197972 0.03736782 15.15511198 +Pt 5.84392593 -0.00526855 15.16342887 +Pt 1.46870508 2.51224177 15.08896315 +Pt 4.31145936 2.52412219 15.06168518 +Pt 7.12136156 2.54279366 15.26283973 +Pt 2.92406705 4.92465936 14.88243555 +Pt 5.82265399 4.98691477 14.80863167 +Pt 8.62111727 4.95491646 14.94820071 +C 5.81995096 1.74112696 17.59115287 +C 5.49976446 2.89486083 16.6405217 +C 6.74836046 1.01350988 16.64829967 +H 6.34172359 2.10782858 18.48627247 +H 4.94529789 1.1571791 17.90425801 +H 5.46562196 3.88403272 17.10441972 +H 7.96622195 0.75812575 17.20517217 +C 1.24998891 0.29161189 18.68143913 +C 0.84384835 0.63174854 17.45360941 +C 1.40268371 0.80265344 16.18063918 +H 2.29537725 0.07465652 18.89035061 +H 0.55806179 0.21268557 19.51170005 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 16, +label = "OC[Pt] + [Pt]C=N <=> OC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11085e-14,'m^2/(molecule*s)'), n=1.55587, Ea=(118.167,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01636, dn = +|- 0.00209118, dEa = +|- 0.0131702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01536914 1.60884172 12.61681821 +Pt 2.8285607 1.63900011 12.58586275 +Pt 5.65921196 1.6511686 12.57198684 +Pt 1.4397195 4.10048564 12.63485645 +Pt 4.24488812 4.11130629 12.64877181 +Pt 7.06402918 4.10911528 12.60913899 +Pt 2.82596536 6.53740858 12.60656489 +Pt 5.63733082 6.53266672 12.68323218 +Pt 8.47502903 6.53896672 12.57901894 +Pt -0.02147565 0.04549052 15.03275935 +Pt 2.83489938 0.03166685 14.92331882 +Pt 5.60016794 0.03886847 14.85705812 +Pt 1.42572084 2.48238454 14.93846999 +Pt 4.23002688 2.45950677 14.90525348 +Pt 7.08860724 2.46086055 14.87934816 +Pt 2.81758247 4.94494468 15.08634475 +Pt 5.72420079 4.88261336 15.09292138 +Pt 8.51172193 4.91723566 14.9255175 +O 5.96525392 3.67198728 17.78019816 +C 5.60962441 4.77529784 17.09221421 +H 5.83842672 5.67771973 17.66968847 +H 4.24998973 4.91932581 17.14703296 +H 5.91869903 2.90082374 17.17236462 +N 3.65546877 6.92935634 16.95397652 +C 3.20477879 5.66115795 17.00064896 +H 2.51422845 5.37414539 17.79951945 +H 3.196499 7.62144284 17.53771369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 17, +label = "CC(O)=[Pt] + ON=[Pt] <=> ON[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.23929e-06,'m^2/(molecule*s)'), n=0.010129, Ea=(15.825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06327, dn = +|- 0.00790366, dEa = +|- 0.0497771 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02821224 1.66428248 12.61792217 +Pt 2.82293184 1.63288966 12.59342003 +Pt 5.6568859 1.62673487 12.69654957 +Pt 1.42635966 4.09575935 12.61574104 +Pt 4.19379548 4.09687102 12.67193229 +Pt 7.03609109 4.03686565 12.61220843 +Pt 2.82571749 6.53786928 12.59615279 +Pt 5.67553734 6.51477079 12.55708973 +Pt 8.49428864 6.54264327 12.58735606 +Pt 0.10322177 0.01690288 14.81496789 +Pt 2.83021473 -0.00907183 14.91453177 +Pt 5.61804772 -0.0351478 14.96878495 +Pt 1.44380858 2.46328725 14.92029063 +Pt 4.22241329 2.46125314 14.95748886 +Pt 7.07630276 2.36788598 15.23970658 +Pt 2.87868243 4.96309163 15.14745066 +Pt 5.66934188 4.89637907 14.93187572 +Pt 8.42475793 4.84283081 14.83314149 +O 7.22301936 1.04576046 17.79444502 +C 7.33439688 3.35386811 18.09048567 +C 7.20262742 2.17293251 17.17046434 +H 7.05824631 4.28476997 17.6048687 +H 6.73007242 3.1817345 18.98563137 +H 8.38611091 3.41798597 18.39260111 +H 7.03896997 0.15296822 17.20108444 +O 9.76081707 5.72688477 17.4927033 +N 10.67975933 6.31124164 16.5517434 +H 10.0149809 6.12323031 18.34753471 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 18, +label = "CC=C[Pt] + CN[Pt] <=> CN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27982e-07,'m^2/(molecule*s)'), n=0.531111, Ea=(166.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00635, dn = +|- 0.00081506, dEa = +|- 0.00513323 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00360545 1.61462131 12.59169614 +Pt 2.83191659 1.61751795 12.59493331 +Pt 5.65978494 1.62065838 12.59749737 +Pt 1.41421195 4.11572038 12.54521936 +Pt 4.26107944 4.07825553 12.62081575 +Pt 7.06287318 4.07821703 12.61715091 +Pt 2.8613179 6.56347499 12.66103149 +Pt 5.66202634 6.51393018 12.63450837 +Pt 8.46246694 6.56362554 12.659302 +Pt 0.00633491 -0.05221249 15.05901546 +Pt 2.83008891 -0.0374367 15.04671572 +Pt 5.66028494 -0.0413028 14.96001343 +Pt 1.40461019 2.50945093 14.82630274 +Pt 4.22045496 2.37373771 14.92436882 +Pt 7.08887228 2.37299557 14.9108831 +Pt 2.80659906 4.8698524 14.9045869 +Pt 5.63200434 4.70538036 15.04597979 +Pt 8.49762928 4.87433228 14.90555582 +C 3.53911095 4.66479776 18.32779433 +C 4.96920352 4.27465127 18.18546068 +C 5.86719403 4.7039199 17.24367877 +H 3.21269021 5.35736576 17.54962738 +H 2.88807026 3.78325431 18.29426096 +H 3.3778631 5.12136881 19.31279232 +H 5.35295023 3.64381604 18.9906752 +H 6.89341738 4.38760942 17.41557004 +N 1.43042577 -0.0318813 16.5474315 +C 1.41418081 0.92454366 17.65186159 +H 1.36000298 1.97006098 17.32055308 +H 0.54179912 0.71417754 18.28326808 +H 2.32392084 0.79277942 18.250084 +H 1.49293479 -1.44557309 16.98267567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 19, +label = "CC(O)=[Pt] + [Pt] <=> OC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.83567e-07,'m^2/(molecule*s)'), n=0.35751, Ea=(212.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04717, dn = +|- 0.00593854, dEa = +|- 0.0374007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,S} {9,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01501901 1.64920965 12.65343057 +Pt 2.82355319 1.62350669 12.57435998 +Pt 5.68783517 1.65079738 12.62094391 +Pt 1.44901994 4.08514446 12.58444245 +Pt 4.27799221 4.09462327 12.62262323 +Pt 7.09546214 4.0903245 12.63186562 +Pt 2.85202853 6.54517137 12.60219562 +Pt 5.67466063 6.50650758 12.65813618 +Pt 8.51281053 6.55823881 12.58354561 +Pt 0.03910097 0.01146859 14.95096251 +Pt 2.86937935 0.01809622 14.93077788 +Pt 5.71205554 0.02468967 14.92682582 +Pt 1.45740252 2.46622687 14.92801372 +Pt 4.22931593 2.43738831 14.91414467 +Pt 7.1287422 2.48825767 15.14085632 +Pt 2.88082899 4.92578232 14.93175354 +Pt 5.72347945 4.90126223 15.15695156 +Pt 8.60368581 4.96309478 14.8760016 +O 7.19879527 4.13647604 17.62409684 +C 5.08947723 2.84596378 17.87609858 +C 6.4205598 3.67724708 16.63097802 +H 4.19824231 2.19954772 17.96026201 +H 5.8977017 2.29203414 18.34671023 +H 4.85336821 3.79071051 18.35675656 +H 7.9481818 4.63196493 17.21279184 +H 4.71131001 2.6761935 16.57823574 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 20, +label = "CCO[Pt] + OC=[Pt] <=> OC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.46343e-17,'m^2/(molecule*s)'), n=1.40557, Ea=(37.0265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02006, dn = +|- 0.0025586, dEa = +|- 0.016114 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02337152 1.63665171 12.64196187 +Pt 2.81920989 1.64483369 12.57950259 +Pt 5.66301918 1.65671612 12.62939131 +Pt 1.40055123 4.10331945 12.57701457 +Pt 4.23445155 4.10427121 12.59759787 +Pt 7.06196856 4.07504956 12.62724229 +Pt 2.83384309 6.56441125 12.62734715 +Pt 5.63621162 6.55753189 12.62094112 +Pt 8.47753192 6.54802586 12.57189534 +Pt -0.02877931 0.00284607 15.07196976 +Pt 2.81644727 0.02880606 14.91635857 +Pt 5.59299667 0.01024154 14.90398346 +Pt 1.40586369 2.50006298 14.88836306 +Pt 4.19140261 2.48508475 14.91044922 +Pt 7.01804004 2.51577847 15.03303363 +Pt 2.7815003 4.91352858 14.91655507 +Pt 5.62009987 4.93799518 14.95220714 +Pt 8.46287445 4.95195496 14.9141956 +O 7.33977277 2.35940843 17.17610589 +C 6.53937578 2.90330084 18.24133125 +C 5.2640301 2.1253768 18.52865769 +H 7.18558783 2.92575647 19.12778799 +H 6.3183799 3.94008937 17.97150701 +H 4.59814231 2.12189271 17.66038886 +H 5.48669563 1.08861492 18.79474735 +H 4.73378258 2.58964402 19.36585025 +O 8.92692903 -0.82702986 17.76139863 +C 8.4426772 0.08616444 16.98372678 +H 7.81249151 1.29685573 17.33937461 +H 9.31964571 -1.57513042 17.21828722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 21, +label = "CC(O)=[Pt] + NN=[Pt] <=> NN[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9035e-08,'m^2/(molecule*s)'), n=0.449512, Ea=(118.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02139, dn = +|- 0.00272641, dEa = +|- 0.0171709 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00804598 1.674346 12.64987888 +Pt 2.83935511 1.59819791 12.67090856 +Pt 5.70382381 1.69080321 12.6190065 +Pt 1.40185749 4.109673 12.65228966 +Pt 4.22627483 4.07910592 12.55367742 +Pt 7.1097964 4.10025294 12.62665081 +Pt 2.86184622 6.55225426 12.57616915 +Pt 5.68157813 6.57641234 12.58553034 +Pt 8.51784433 6.56561863 12.60286904 +Pt 0.05601318 0.0489679 14.92158007 +Pt 2.88796354 0.02897279 15.12031095 +Pt 5.78703785 0.10152257 14.85821025 +Pt 1.47750062 2.49236257 14.93823784 +Pt 4.27024737 2.49950303 14.92618993 +Pt 7.11022821 2.55529963 15.17376675 +Pt 2.88453593 4.95819812 14.93054745 +Pt 5.61886458 4.93986559 14.79010857 +Pt 8.61231531 5.01102893 15.01731745 +O 8.09446633 2.1638264 17.79214137 +C 6.52662741 3.95953664 17.77653529 +C 7.19274023 2.89939594 17.10994234 +H 5.51128265 4.16525395 17.44310517 +H 6.63868593 3.98492438 18.86639135 +H 7.10521155 5.08634699 17.25115867 +H 8.07051616 2.39906034 18.7386979 +N 4.30957647 -0.70121441 17.60997682 +N 3.5146838 -1.2707415 16.64465946 +H 4.65141009 -1.38949166 18.28019256 +H 5.05484352 -0.10826008 17.23369598 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 22, +label = "CC(=O)[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.19389e-12,'m^2/(molecule*s)'), n=0.713395, Ea=(103.687,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04462, dn = +|- 0.00562439, dEa = +|- 0.0354223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.002625 1.64396295 12.59369491 +Pt 2.82407253 1.61229484 12.64036613 +Pt 5.65862093 1.64633423 12.58069272 +Pt 1.38957118 4.10801517 12.62571767 +Pt 4.23245165 4.08849336 12.57034038 +Pt 7.08817804 4.10371793 12.61992762 +Pt 2.83074494 6.54336905 12.5778276 +Pt 5.67501989 6.55340868 12.62662708 +Pt 8.47461792 6.54734496 12.64941349 +Pt -0.0225172 0.01353998 14.91008195 +Pt 2.84613674 -0.00606711 15.10725862 +Pt 5.7027384 0.02958306 14.88935409 +Pt 1.39661957 2.49055753 14.91955079 +Pt 4.25058229 2.48095923 14.91039203 +Pt 7.0678605 2.45913891 14.91692154 +Pt 2.82778573 4.91552277 14.91949671 +Pt 5.61082257 4.88474938 14.8930306 +Pt 8.48400368 4.90944838 15.09997168 +O 8.41964838 4.59632364 17.9372861 +C 7.47207818 6.69335226 17.24357271 +C 8.14028183 5.3257976 17.02090561 +H 6.70003256 7.80580561 16.59736401 +H 6.60347443 6.52386655 17.88411428 +H 8.19566496 7.34601309 17.73306509 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 23, +label = "C=C=C[Pt] + NC=[Pt] <=> NC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52675e-21,'m^2/(molecule*s)'), n=2.79979, Ea=(107.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02483, dn = +|- 0.00315938, dEa = +|- 0.0198977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00194819 1.64076429 12.62374801 +Pt 2.8545593 1.64469942 12.58140617 +Pt 5.68968608 1.65246881 12.63852429 +Pt 1.44140424 4.0912653 12.59191282 +Pt 4.26489406 4.08229645 12.6662613 +Pt 7.09665071 4.10402004 12.60499433 +Pt 2.80804968 6.55933654 12.66973793 +Pt 5.64461619 6.50157098 12.60716626 +Pt 8.52717905 6.56060578 12.60267613 +Pt 0.04691631 -0.00870982 14.94744792 +Pt 2.79818837 -0.03722672 14.84827063 +Pt 5.72835997 0.06214671 15.14136173 +Pt 1.47785563 2.45479432 14.91779235 +Pt 4.21921471 2.41348321 15.02691235 +Pt 7.2314105 2.51163005 14.9803879 +Pt 2.86741209 4.91833026 14.95561139 +Pt 5.69636298 4.87085552 15.10362681 +Pt 8.58585454 4.96161138 14.89219173 +C 5.87585882 4.92330385 18.1261371 +C 6.15798681 4.26180378 16.98003044 +C 6.84515807 2.99490042 16.88934005 +H 6.10889533 4.46942467 19.08803254 +H 5.40026553 5.89635342 18.13276073 +H 7.53517178 2.67077799 17.67375177 +N 4.26628142 0.70724226 17.67059646 +C 4.92240571 1.20370386 16.59017389 +H 3.86225676 1.35021305 18.34009714 +H 3.86330872 -0.22135559 17.63308574 +H 5.767341 2.06713729 16.99222114 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 24, +label = "ON[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.87109e-19,'m^2/(molecule*s)'), n=2.4175, Ea=(86.046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03009, dn = +|- 0.00381919, dEa = +|- 0.0240532 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.010747 1.6145794 12.67623173 +Pt 2.83812441 1.63239322 12.57767268 +Pt 5.68769794 1.63975057 12.62951966 +Pt 1.42059455 4.08370531 12.57711739 +Pt 4.25774795 4.08522787 12.58880889 +Pt 7.09022848 4.06391057 12.62671793 +Pt 2.8536358 6.55059524 12.63046101 +Pt 5.64427106 6.55873595 12.63166192 +Pt 8.49566277 6.53663637 12.57264515 +Pt 0.04618526 -0.04599934 15.15851909 +Pt 2.86745925 0.00674282 14.92063814 +Pt 5.64789604 -0.01153165 14.90905465 +Pt 1.44384545 2.46119012 14.89337002 +Pt 4.23307231 2.45301224 14.90991148 +Pt 7.06299303 2.52289457 15.05504166 +Pt 2.8312392 4.8849974 14.89707474 +Pt 5.67315857 4.91482984 14.90738914 +Pt 8.52602322 4.93759208 14.91569524 +O 8.16949857 2.19918099 17.70358479 +N 7.05430223 2.42874685 17.04737909 +H 6.41775639 2.98876527 17.6157011 +H 8.47822346 1.11790542 17.37080713 +O -0.94472842 -0.88269523 17.80888351 +C 0.07335315 -0.27714011 17.1547002 +H 1.01094035 -0.54900383 17.6480706 +H -1.78026591 -0.73167631 17.32090313 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 25, +label = "CO[Pt] + [Pt]N=C <=> CON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97113e-14,'m^2/(molecule*s)'), n=2.01571, Ea=(100.325,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01128, dn = +|- 0.00144472, dEa = +|- 0.0090988 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,D} {11,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00785526 1.63602256 12.63029763 +Pt 2.86853921 1.64277314 12.66379644 +Pt 5.66334705 1.62903824 12.61657991 +Pt 1.42424173 4.06887137 12.59885732 +Pt 4.25296016 4.0620545 12.61457166 +Pt 7.08518854 4.06712012 12.59850307 +Pt 2.8462516 6.52197921 12.58079008 +Pt 5.67063347 6.54578245 12.5713336 +Pt 8.49399154 6.52528407 12.58204674 +Pt 0.02521288 -0.05844931 14.93934829 +Pt 2.83036289 -0.07099478 14.9360097 +Pt 5.68497566 -0.09008744 14.88016296 +Pt 1.41970397 2.41084208 14.95877858 +Pt 4.21985148 2.3861722 15.03906945 +Pt 7.13915816 2.38661823 14.95785614 +Pt 2.8335704 4.87713602 14.92603889 +Pt 5.67646707 4.91057481 14.87077658 +Pt 8.5164456 4.86757057 14.9140709 +O 6.4795183 2.34378538 17.1755395 +C 6.89834444 3.40954865 18.03328931 +H 7.9923235 3.40077298 18.01484917 +H 6.54691954 4.38325256 17.67376552 +H 6.55981331 3.228833 19.0593629 +N 4.69498823 2.35432227 16.9669584 +C 4.12393804 2.05360595 18.06006459 +H 4.68571034 1.92842311 18.98046076 +H 3.04319993 1.92036176 18.05350912 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 26, +label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.00166e-13,'m^2/(molecule*s)'), n=1.38698, Ea=(-5.41605,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02178, dn = +|- 0.00277595, dEa = +|- 0.0174829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} {11,vdW} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *1 X u0 p0 c0 {7,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {9,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0136807 1.62391472 12.67348301 +Pt 2.83417246 1.6335327 12.58519178 +Pt 5.68152675 1.64358951 12.62678847 +Pt 1.41903101 4.08040116 12.58034479 +Pt 4.25081592 4.08355659 12.5926974 +Pt 7.08393027 4.06500729 12.61342799 +Pt 2.84521688 6.53972312 12.61914324 +Pt 5.6469408 6.55135732 12.62604158 +Pt 8.49363244 6.53672755 12.56765585 +Pt 0.01699874 -0.05044692 15.05780945 +Pt 2.86035771 -0.00038132 14.91712265 +Pt 5.64539477 -0.0188156 14.89418353 +Pt 1.4436952 2.45223928 14.9136515 +Pt 4.2330541 2.44566834 14.91908656 +Pt 7.0682236 2.48096525 15.07402286 +Pt 2.82600081 4.87341114 14.91724533 +Pt 5.67227949 4.89695505 14.90271939 +Pt 8.51298813 4.92265992 14.89659648 +O 8.36098128 4.17467982 18.3229946 +C 7.0320415 2.36315763 17.20454535 +C 7.69973758 3.38056131 17.7911726 +H 6.01599837 2.24194487 17.5823712 +H 7.69329824 1.27007247 17.33606395 +O 1.04088993 -0.18169774 17.88072147 +N -0.15862003 0.02518596 17.12550336 +H -0.7336153 -0.76335883 17.43593146 +H 1.66369489 0.4708875 17.50793186 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 27, +label = "OCO[Pt] + CN[Pt] <=> CNOCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36999e-07,'m^2/(molecule*s)'), n=-0.95482, Ea=(98.3058,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01298, dn = +|- 0.00166152, dEa = +|- 0.0104642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 *2 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01432063 1.63360786 12.60998062 +Pt 2.84042653 1.62180521 12.56921818 +Pt 5.68833958 1.64552718 12.66377685 +Pt 1.40729121 4.08821781 12.59370175 +Pt 4.23406307 4.08175712 12.5878503 +Pt 7.07132738 4.0701458 12.62412662 +Pt 2.81931812 6.53883927 12.60102128 +Pt 5.65672987 6.54238048 12.5830619 +Pt 8.48794319 6.52275277 12.61451942 +Pt -0.02484198 -0.02077239 14.9265024 +Pt 2.79142645 0.00246503 14.94046974 +Pt 5.62272865 -0.01975784 14.95234838 +Pt 1.4187795 2.42716027 14.86559053 +Pt 4.17452166 2.44766026 14.92218923 +Pt 6.99338425 2.4336531 15.02995744 +Pt 2.8071729 4.90767016 14.92711045 +Pt 5.59919129 4.93021678 14.89496856 +Pt 8.47149931 4.93494953 14.93690586 +O 8.94127313 4.50214484 19.4632516 +O 8.30841736 4.15254066 17.21437309 +C 8.15820376 4.95021225 18.36817363 +H 7.10260869 5.06016947 18.64497099 +H 8.55234108 5.92675054 18.0665169 +H 8.40957716 3.93496865 20.03608159 +N 7.30675036 2.65452853 17.04287869 +C 6.1910471 2.67225284 17.98890972 +H 6.54091385 2.71652291 19.02366169 +H 5.52602519 3.50420599 17.76051155 +H 5.62907599 1.74409098 17.84383704 +H 8.05718624 2.0385124 17.35570849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 28, +label = "O=CC=[Pt] + O[Pt] <=> O=CC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33351e-13,'m^2/(molecule*s)'), n=1.66688, Ea=(57.4111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02083, dn = +|- 0.00265583, dEa = +|- 0.0167263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02622112 1.63881105 12.62104835 +Pt 2.8273282 1.64055877 12.58621829 +Pt 5.65766843 1.63872258 12.60201419 +Pt 1.39242398 4.0991248 12.6208779 +Pt 4.23837567 4.09520731 12.60465482 +Pt 7.06823034 4.09161433 12.61992422 +Pt 2.82563449 6.54353065 12.5979446 +Pt 5.64583444 6.52384866 12.6244188 +Pt 8.48635281 6.52602923 12.62633522 +Pt -0.02271837 0.00438485 14.94877778 +Pt 2.78789476 0.02360557 14.91663026 +Pt 5.65542996 0.01936193 14.92131237 +Pt 1.39480839 2.43896005 14.91841943 +Pt 4.16917606 2.43896389 14.9216962 +Pt 7.06625399 2.42641722 15.00766098 +Pt 2.81434045 4.92273094 14.92536688 +Pt 5.60411434 4.91994261 15.02684437 +Pt 8.52503157 4.95096276 14.97692983 +O 5.35676684 1.81743577 18.01826736 +C 5.16653803 2.9116106 17.49966385 +C 6.02379308 3.47310378 16.41723361 +H 4.41352853 3.62131176 17.89845822 +H 7.03556732 4.08958597 16.94460904 +O 8.15742135 4.84087122 17.06439402 +H 8.86943062 4.3274203 17.48287 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 29, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.2502e-10,'m^2/(molecule*s)'), n=1.35351, Ea=(177.327,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03707, dn = +|- 0.00469011, dEa = +|- 0.0295382 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01151516 1.5928907 12.62598559 +Pt 2.8865455 1.62191192 12.62356193 +Pt 5.67735893 1.64856545 12.67069092 +Pt 1.42523472 4.06752 12.58734524 +Pt 4.2630567 4.06793622 12.64385909 +Pt 7.06548833 4.05359982 12.66486521 +Pt 2.84571153 6.52833654 12.58665975 +Pt 5.67810114 6.48344458 12.63327355 +Pt 8.50357029 6.52099862 12.56861757 +Pt 0.05965634 0.07623486 14.95755893 +Pt 2.87141708 -0.04161709 14.90885856 +Pt 5.63433657 -0.00489187 14.88057427 +Pt 1.47151566 2.42530225 14.88705664 +Pt 4.24687116 2.40061618 15.17634203 +Pt 7.2280172 2.39036963 15.11454311 +Pt 2.7187283 4.88013241 14.89775124 +Pt 5.77883511 4.73527308 15.2251308 +Pt 8.49911728 4.89178075 14.89313889 +C 5.97128705 2.6371479 17.72407728 +C 7.38182012 2.37435309 17.20446888 +C 5.09393337 3.29729407 16.6982469 +H 5.4749688 1.6994362 18.00646082 +H 6.00475964 3.261934 18.63035423 +H 8.07639486 3.17349241 17.46128978 +H 7.78140753 1.41121115 17.52119224 +O 4.01327177 5.58105442 17.36212515 +N 4.13589794 5.75888335 16.03436795 +H 4.28566513 4.51454489 17.38532143 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 30, +label = "[Pt]=CCC=[Pt] + C=C=C=[Pt] <=> [Pt]=CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.53541e-08,'m^2/(molecule*s)'), n=0.554563, Ea=(208.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.00227204, dEa = +|- 0.0143093 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *3 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01651254 1.59859614 12.57035638 +Pt 2.87788057 1.64030628 12.65234773 +Pt 5.62621518 1.61710637 12.59508766 +Pt 1.35231496 4.10196585 12.60829897 +Pt 4.24742809 4.08924814 12.65794032 +Pt 7.04533138 4.10164693 12.6168072 +Pt 2.83504865 6.56034075 12.62253892 +Pt 5.64960549 6.52094712 12.64644218 +Pt 8.46646647 6.51211832 12.6442832 +Pt -0.15206574 0.0190847 15.09428745 +Pt 2.83300036 0.11588595 14.96262434 +Pt 5.58656602 -0.05952476 14.94534714 +Pt 1.42182164 2.43494091 14.88473855 +Pt 4.29074456 2.45780665 15.17360954 +Pt 7.07653391 2.35993446 14.77072077 +Pt 2.719519 4.88633892 14.858422 +Pt 5.55983609 4.96370505 15.14812514 +Pt 8.4984472 4.7681815 15.1671692 +C 6.30860742 3.5966871 17.4246331 +C 4.96392529 3.63087568 16.69235989 +C 7.11081872 4.58945179 16.56002514 +H 6.22186808 3.93733417 18.46432785 +H 6.80519029 2.62061379 17.42719564 +H 4.14635345 4.03288041 17.29303663 +H 6.91492031 5.85479679 17.11209716 +C 4.38931502 7.33361249 18.20811312 +C 4.86984909 7.12301214 16.97544833 +C 6.08915714 6.5965721 16.45301685 +H 3.38944765 7.71214319 18.37529795 +H 5.006058 7.13279119 19.08044486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 31, +label = "OC=[Pt] + vacantX <=> O[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.74531e-13,'m^2/(molecule*s)'), n=1.49682, Ea=(110.595,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06728, dn = +|- 0.00838862, dEa = +|- 0.0528313 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} +6 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00742541 1.62884927 12.61231258 +Pt 2.82200708 1.62998677 12.59471102 +Pt 5.66521506 1.63374175 12.62499173 +Pt 1.40806139 4.07921971 12.59575091 +Pt 4.24199686 4.08211819 12.58577347 +Pt 7.06767632 4.070222 12.61527326 +Pt 2.8343655 6.5396284 12.6261504 +Pt 5.64095618 6.53790888 12.61795363 +Pt 8.51905492 6.55289166 12.62708427 +Pt 0.03087345 -0.02614296 15.05661833 +Pt 2.80889245 -0.01602749 14.91948499 +Pt 5.57671008 -0.05807891 14.9921188 +Pt 1.42975185 2.46053395 14.95141047 +Pt 4.21438325 2.45741586 14.90653222 +Pt 7.06184739 2.49960712 15.03717999 +Pt 2.82229424 4.87267571 14.90913412 +Pt 5.64542912 4.89674762 14.92619039 +Pt 8.46865933 4.89221665 14.92106813 +O 6.00902015 0.25642398 17.01555739 +C 7.83762733 1.27609488 16.31686578 +H 8.05160298 1.42913813 17.37211739 +H 6.33717 -0.59828936 17.34556385 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 32, +label = "CCC=[Pt] + [Pt]C#N <=> CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81608e-09,'m^2/(molecule*s)'), n=-0.0918131, Ea=(123.652,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05213, dn = +|- 0.00654659, dEa = +|- 0.0412303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02669577 1.63854162 12.63289252 +Pt 2.83564877 1.63559304 12.58938124 +Pt 5.66488406 1.65082068 12.64088236 +Pt 1.43072196 4.08351967 12.58434611 +Pt 4.26317573 4.07247865 12.64430026 +Pt 7.07583874 4.08401352 12.61714878 +Pt 2.83610367 6.53662218 12.589696 +Pt 5.65369997 6.50878121 12.63324411 +Pt 8.50020786 6.5506618 12.58230708 +Pt 0.00796037 0.00011869 14.94361004 +Pt 2.81813484 -0.01665222 14.91104663 +Pt 5.69415545 0.00182016 14.91094788 +Pt 1.40181812 2.44279415 14.91400883 +Pt 4.13909477 2.37412159 15.02164243 +Pt 7.12734981 2.4727381 15.09675467 +Pt 2.85592211 4.91682534 14.91628596 +Pt 5.70437624 4.92427865 15.10063634 +Pt 8.56755013 4.94324153 14.88137785 +C 7.15566683 4.10286684 17.81826645 +C 6.28838021 5.04412182 18.67315553 +C 6.54176547 3.77015231 16.48753859 +H 8.14298188 4.55346438 17.64593942 +H 7.33522822 3.15712952 18.34659101 +H 5.3169411 4.59638752 18.88956021 +H 6.13127018 5.99627275 18.16297489 +H 6.7975187 5.24212746 19.61771981 +H 5.29879224 3.04908393 16.93839197 +N 3.78721101 1.95027986 18.09075264 +C 4.26337292 2.34965806 17.07696796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 33, +label = "O=C[Pt] + N=[Pt] <=> O=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.45442e-13,'m^2/(molecule*s)'), n=1.46461, Ea=(82.338,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01041, dn = +|- 0.00133446, dEa = +|- 0.00840436 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *2 X u0 p0 c0 {5,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01466229 1.62883412 12.61452125 +Pt 2.82985317 1.65674567 12.55855165 +Pt 5.67514924 1.62877457 12.61376352 +Pt 1.38817038 4.1019838 12.65297039 +Pt 4.27287265 4.10168492 12.65336649 +Pt 7.07739789 4.06056854 12.63219337 +Pt 2.82972752 6.52352434 12.59404443 +Pt 5.66113101 6.52134646 12.59494253 +Pt 8.49177375 6.52172968 12.59430291 +Pt 0.00905226 -0.0731703 14.91159798 +Pt 2.82896968 0.05857412 14.84979406 +Pt 5.64877282 -0.07187032 14.91145985 +Pt 1.42569336 2.4101059 14.92643961 +Pt 4.23378877 2.40962274 14.92572036 +Pt 7.07651838 2.27450111 15.06369168 +Pt 2.83049337 4.85685601 14.94311851 +Pt 5.64650149 4.85071974 15.02263301 +Pt 8.5094089 4.85193583 15.02216248 +O 7.07143346 1.59691837 17.92975061 +C 7.07698956 2.43221239 17.09225556 +H 7.08134526 3.65043011 17.17019343 +N 7.07892379 5.00815327 16.48152403 +H 7.07758122 5.89379032 17.0034927 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 34, +label = "C[Pt] + C[Pt] <=> C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60062e-17,'m^2/(molecule*s)'), n=1.5826, Ea=(210.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02584, dn = +|- 0.00328717, dEa = +|- 0.0207025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01915716 1.64086869 12.6473896 +Pt 2.83257941 1.63566861 12.58608691 +Pt 5.68055929 1.64354743 12.62754142 +Pt 1.41822275 4.08805428 12.59007686 +Pt 4.25371208 4.08856942 12.59441246 +Pt 7.08448255 4.06214177 12.64134731 +Pt 2.83765662 6.5406301 12.59620906 +Pt 5.66880967 6.53828495 12.5866251 +Pt 8.49752156 6.53882932 12.5846528 +Pt 0.03437817 -0.01813609 14.91945537 +Pt 2.85562268 0.00850736 14.91913227 +Pt 5.67080492 0.00630018 14.91025007 +Pt 1.440256 2.46239907 14.91330847 +Pt 4.24570978 2.45609793 14.91087922 +Pt 7.08999962 2.48410735 15.154184 +Pt 2.84092671 4.90394297 14.91745403 +Pt 5.677732 4.91564638 14.92109496 +Pt 8.52017053 4.92961038 14.91933166 +C 6.98455409 2.59664973 17.18692562 +H 5.96087518 2.52271026 17.56108082 +H 7.4957149 3.47654339 17.58373797 +H 7.55614739 1.66757471 17.63253636 +C -0.09436528 0.31361891 17.87085872 +H 0.14997453 -0.06486951 18.85908865 +H -0.90958915 -0.1599603 17.34000968 +H 0.6839785 0.831899 17.32722393 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 35, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> [Pt]CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.89136e-06,'m^2/(molecule*s)'), n=0.188962, Ea=(125.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00908, dn = +|- 0.00116457, dEa = +|- 0.00733443 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00651035 1.6207856 12.58975301 +Pt 2.83256196 1.6257692 12.57496724 +Pt 5.6672521 1.63884973 12.60649396 +Pt 1.44159989 4.15492323 12.56920607 +Pt 4.26173727 4.11337446 12.63252509 +Pt 7.07939651 4.10548084 12.62404569 +Pt 2.8759447 6.55099954 12.70484838 +Pt 5.6692526 6.51973535 12.69835524 +Pt 8.47378976 6.58574093 12.64800283 +Pt 0.03681632 0.03772321 15.14570349 +Pt 2.8616575 0.04171701 15.11225036 +Pt 5.70158177 0.01559693 14.95131011 +Pt 1.40088327 2.57977219 14.78099555 +Pt 4.25634489 2.39299094 14.90864584 +Pt 7.11585415 2.43270644 14.93929605 +Pt 2.81920022 4.98300402 15.17402085 +Pt 5.79988111 4.89771662 15.12165453 +Pt 8.56595319 4.9612851 14.89667652 +C 4.74237281 3.86893687 17.5025927 +C 6.05912354 4.371188 16.97940383 +C 4.03087455 3.8511657 16.16724366 +H 4.80474478 2.87734546 17.96860607 +H 4.27969005 4.555383 18.22378409 +H 6.99466767 4.25008414 17.52162193 +O 1.38534046 0.25126201 18.94998309 +C 1.53268486 -0.22649925 17.84264562 +C 1.46919776 0.53554537 16.57163078 +H 1.7571328 -1.32600177 17.71509176 +H 1.42177062 1.59683874 16.87009645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 36, +label = "CO[Pt] + N[Pt] <=> N=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50908e-11,'m^2/(molecule*s)'), n=0.321713, Ea=(-0.348062,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02867, dn = +|- 0.00364156, dEa = +|- 0.0229344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01637855 1.63835299 12.62240498 +Pt 2.81638163 1.63993544 12.59046045 +Pt 5.66327165 1.64660936 12.61644278 +Pt 1.41688827 4.0523379 12.65802185 +Pt 4.23224401 4.09144871 12.59754894 +Pt 7.06305532 4.07824114 12.61361454 +Pt 2.85984436 6.54988866 12.66021675 +Pt 5.64462841 6.54285947 12.59464323 +Pt 8.50946523 6.52700028 12.54990411 +Pt -0.04933605 0.00548631 15.04279772 +Pt 2.87398443 -0.03442229 14.84637535 +Pt 5.61317768 -0.0094096 14.91569695 +Pt 1.38638549 2.48303734 15.02220228 +Pt 4.17658338 2.46940839 14.91354762 +Pt 6.93709593 2.51424312 14.97169538 +Pt 2.79664235 4.91889687 14.95656726 +Pt 5.60511588 4.94231015 14.91809987 +Pt 8.46736486 4.93512253 14.91461942 +O 7.25780005 2.4988008 17.12543967 +C 6.29080154 1.95045799 18.03277277 +H 6.66624383 2.10012338 19.05053387 +H 5.34617137 2.48446589 17.9161268 +H 6.12835158 0.88149838 17.85314725 +N 0.74813534 1.21138658 16.50897157 +H 1.50644051 0.78271762 17.04369817 +H -0.26689723 1.84940522 17.04594105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 37, +label = "CC=[Pt] + C=C=[Pt] <=> CC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.78109e-14,'m^2/(molecule*s)'), n=1.58247, Ea=(138.542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01389, dn = +|- 0.00177728, dEa = +|- 0.0111932 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04942108 1.64058819 12.6528532 +Pt 2.80232001 1.60553953 12.59993237 +Pt 5.67670917 1.62547891 12.70666667 +Pt 1.43345871 4.05511939 12.55305097 +Pt 4.25518212 4.09329095 12.60466863 +Pt 7.04482088 4.07138904 12.61948329 +Pt 2.79880195 6.55374507 12.63666913 +Pt 5.63112299 6.52593379 12.66803247 +Pt 8.48738166 6.57484862 12.57720933 +Pt -0.0692633 0.0253185 14.96955176 +Pt 2.75859844 -0.00616804 15.05915827 +Pt 5.62858434 0.03587229 15.18671374 +Pt 1.37777038 2.43021766 14.9340904 +Pt 4.15076879 2.44610708 14.88278445 +Pt 7.05093242 2.54131113 15.25876446 +Pt 2.82989667 4.90072015 14.91006635 +Pt 5.57631542 4.88462368 15.12097329 +Pt 8.5739295 4.90333494 14.75638053 +C 5.67275867 3.38124502 17.89587276 +C 6.38071597 3.86248429 16.6602774 +H 5.28562841 4.23262365 18.46785434 +H 4.83837681 2.71899651 17.64415746 +H 6.37210609 2.82754627 18.53340552 +H 7.30632634 4.74174205 17.12077344 +C 8.17222257 5.81260487 17.46463182 +C 8.38191759 6.36651724 16.16022153 +H 7.54755271 6.37467287 18.16152112 +H 9.0237372 5.30925912 17.9236628 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 38, +label = "C=C=C[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08805e-13,'m^2/(molecule*s)'), n=1.70937, Ea=(107.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01828, dn = +|- 0.00233427, dEa = +|- 0.0147011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01564575 1.63459321 12.6353154 +Pt 2.82864319 1.62341038 12.58105655 +Pt 5.68220894 1.63829175 12.61883299 +Pt 1.43102919 4.0823561 12.59011854 +Pt 4.26334218 4.07388827 12.6540613 +Pt 7.08745836 4.08576518 12.61625863 +Pt 2.81621534 6.54320025 12.6454595 +Pt 5.66304098 6.49724388 12.63806324 +Pt 8.51272828 6.54576042 12.60895333 +Pt 0.05228233 -0.03501975 14.94580866 +Pt 2.82686304 -0.04115073 14.93324236 +Pt 5.73309882 0.0235781 15.07038528 +Pt 1.44816063 2.43942964 14.91687619 +Pt 4.20114093 2.43362989 14.95595312 +Pt 7.18768693 2.45978787 15.03170547 +Pt 2.86107325 4.90503385 14.93820298 +Pt 5.71033836 4.85710158 15.12843855 +Pt 8.56713265 4.91704279 14.89663772 +C 5.80826524 4.85520148 18.14981467 +C 6.06821303 4.16963479 17.01455792 +C 6.68150016 2.86906301 16.93249938 +H 5.96209963 4.38335747 19.11786912 +H 5.43967327 5.87358956 18.14466757 +H 7.31233483 2.48432403 17.73933745 +O 3.19691153 1.31468749 18.27330376 +C 3.89356748 0.60531057 17.56429003 +C 4.73963073 1.13269076 16.43153383 +H 4.01164061 -0.47926894 17.75337728 +H 5.60400269 1.92215364 16.97704988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 39, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43246e-14,'m^2/(molecule*s)'), n=1.78864, Ea=(122.436,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02873, dn = +|- 0.00364933, dEa = +|- 0.0229834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00263126 1.60087202 12.63555302 +Pt 2.82090718 1.63093748 12.57885422 +Pt 5.6478894 1.64335642 12.57641419 +Pt 1.43714342 4.0878448 12.63870687 +Pt 4.24436898 4.10385919 12.64549591 +Pt 7.0533037 4.09139201 12.6152012 +Pt 2.81289155 6.5385799 12.58212767 +Pt 5.63857995 6.52077312 12.6362836 +Pt 8.46810975 6.52878889 12.57892711 +Pt -0.07018861 0.06223862 14.9579826 +Pt 2.78143794 0.0103067 14.90392644 +Pt 5.55118657 0.03935435 14.86976119 +Pt 1.38936911 2.45192982 14.94122372 +Pt 4.19352247 2.45199824 14.89982789 +Pt 7.06354715 2.43105311 14.91615142 +Pt 2.72467 4.91026589 14.96936294 +Pt 5.78220739 4.80185102 15.05257198 +Pt 8.48307562 4.8997115 14.92860505 +C 5.48467281 3.76264141 17.95448378 +C 5.63958838 4.95777152 17.06401885 +H 6.41898576 3.18195338 17.97576717 +H 4.68455624 3.09032917 17.63480102 +H 5.28288571 4.08804452 18.9830367 +H 6.31966991 5.71064233 17.47403249 +H 4.47187093 5.59335128 16.87399704 +O 3.46470888 6.16895618 16.47903434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 40, +label = "C=C(O)[Pt] + [Pt]N=O <=> C=C=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.45162e-08,'m^2/(molecule*s)'), n=-0.376457, Ea=(155.39,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09879, dn = +|- 0.0121381, dEa = +|- 0.0764457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02641488 1.65505403 12.74508172 +Pt 2.85422589 1.65715576 12.6376418 +Pt 5.72208224 1.6406553 12.6131634 +Pt 1.46339004 4.05957891 12.64329845 +Pt 4.28763529 4.08827232 12.57749444 +Pt 7.13538385 4.07315309 12.59378306 +Pt 2.90646423 6.55919629 12.62699581 +Pt 5.68592891 6.59126294 12.59394956 +Pt 8.54484366 6.54337047 12.56477881 +Pt 0.14169081 -0.04804687 15.16319912 +Pt 2.98783152 -0.0099428 14.91189356 +Pt 5.75380979 -0.03694023 14.90704307 +Pt 1.56595013 2.4167486 15.171546 +Pt 4.33639492 2.45027587 14.9159337 +Pt 7.18623003 2.43971012 15.06825344 +Pt 2.93085006 4.89293007 14.91885884 +Pt 5.75540102 4.96180752 14.79763198 +Pt 8.60642217 4.93252817 14.90029894 +O 9.7096266 2.0901467 17.22695458 +C 6.57897345 3.00300028 18.11681038 +C 6.77411885 2.63917504 16.87145036 +H 5.62876145 3.45601937 18.39062886 +H 7.36882536 2.86421697 18.86260951 +H 10.39402178 1.72372326 17.80959759 +O 13.69684566 6.59848661 17.798463 +N 12.99898825 7.32488942 17.18142477 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 41, +label = "CCC=[Pt] + CN=[Pt] <=> CN[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84301e-13,'m^2/(molecule*s)'), n=1.6782, Ea=(164.904,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0264, dn = +|- 0.00335753, dEa = +|- 0.0211456 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {10,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00256221 1.6527743 12.63192953 +Pt 2.83606177 1.63131279 12.60663696 +Pt 5.70274763 1.64051406 12.61734785 +Pt 1.40359807 4.05150271 12.67068246 +Pt 4.25044069 4.10012998 12.57961271 +Pt 7.08475006 4.06228218 12.64950714 +Pt 2.79378463 6.52004764 12.54834329 +Pt 5.6819881 6.53166741 12.58848358 +Pt 8.44564222 6.55493803 12.66051599 +Pt -0.04212394 -0.06673307 14.78839654 +Pt 2.82521098 0.03529403 15.14352889 +Pt 5.65694625 -0.01558879 14.92196133 +Pt 1.51587218 2.51740922 15.04238971 +Pt 4.33365194 2.49393182 14.85412406 +Pt 7.11066763 2.42314105 15.14740692 +Pt 2.85112384 4.92718183 14.93333362 +Pt 5.68180686 4.92214373 14.93490719 +Pt 8.49803548 4.94115295 14.94990357 +C 7.95839536 1.22631505 17.78363155 +C 8.0305639 1.32531349 19.30764282 +C 7.47550439 2.34268489 17.05012392 +H 7.60848429 0.25260078 17.42160585 +H 9.10717107 1.14897592 17.30231906 +H 7.03718553 1.24294489 19.75675965 +H 8.46700744 2.27609907 19.6228282 +H 8.64560857 0.51838905 19.71312295 +H 7.43042081 3.30498347 17.56871726 +N 1.97545398 1.24397918 16.59775764 +C 2.86484813 1.72743301 17.66296008 +H 3.80175426 2.15705667 17.28494439 +H 2.34094211 2.5037009 18.23458262 +H 3.10457479 0.89215319 18.33162094 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 42, +label = "OC=[Pt] + O=C[Pt] <=> O=C=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28884e-18,'m^2/(molecule*s)'), n=2.29942, Ea=(57.1974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01941, dn = +|- 0.0024763, dEa = +|- 0.0155957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00173101 1.63317949 12.57891004 +Pt 2.82909559 1.63221767 12.57414479 +Pt 5.66039001 1.62916766 12.58328874 +Pt 1.39338634 4.09258471 12.6232675 +Pt 4.26937465 4.09535351 12.63395468 +Pt 7.07501888 4.10000591 12.65586118 +Pt 2.82939634 6.53295457 12.59404535 +Pt 5.65985649 6.51743588 12.6325358 +Pt 8.4905113 6.51351047 12.63566838 +Pt -0.01473958 0.02326824 14.91659517 +Pt 2.82259464 0.02981877 14.91207017 +Pt 5.66988442 0.02256979 14.91681194 +Pt 1.42103344 2.43488751 14.91195712 +Pt 4.23087926 2.43513325 14.91357738 +Pt 7.07347973 2.44037585 14.89793474 +Pt 2.8226143 4.90132568 14.91137097 +Pt 5.61904422 4.90430778 15.11816392 +Pt 8.5299244 4.91539864 15.10195278 +O 5.20222002 5.89829282 17.85902118 +C 5.6733925 4.89578763 17.10597113 +H 5.57274516 3.94729371 17.64207088 +H 5.11734654 6.71240875 17.31780566 +O 9.09854821 4.93080131 18.01255433 +C 8.38455887 4.91236161 17.06733363 +H 7.14159043 4.91257379 17.24885378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 43, +label = "O=C(O)O[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.96458e-12,'m^2/(molecule*s)'), n=1.65429, Ea=(53.866,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04912, dn = +|- 0.00617847, dEa = +|- 0.0389119 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04000849 1.62483317 12.59027725 +Pt 2.86114474 1.64794781 12.5815212 +Pt 5.68815284 1.62791674 12.56934556 +Pt 1.43526601 4.10182347 12.62374869 +Pt 4.29874095 4.10099424 12.6187126 +Pt 7.11105856 4.09066843 12.59070131 +Pt 2.87828209 6.54769445 12.62238217 +Pt 5.68775978 6.53161383 12.62449502 +Pt 8.49460184 6.55856064 12.66367699 +Pt 0.02387978 -0.03846172 15.0310342 +Pt 2.97545715 -0.01164656 14.97688738 +Pt 5.76585234 0.01117211 14.93134108 +Pt 1.5064087 2.48878977 14.9492506 +Pt 4.34581044 2.44904703 14.90827785 +Pt 7.12827259 2.41243448 14.8583983 +Pt 2.91338399 4.9022042 14.93785971 +Pt 5.73257029 4.85272991 14.95729617 +Pt 8.6042173 4.87742533 14.95018913 +O 7.32114413 4.57776063 18.98026541 +O 6.09975919 4.74711871 17.14089944 +O 8.40096063 4.80935998 17.06263974 +C 7.25922612 4.72161834 17.63738082 +H 8.26308379 4.59241074 19.22339455 +O 1.96206702 1.178527 18.49814584 +C 1.1495314 1.28998616 17.59838354 +C 1.40969754 0.86459518 16.18401883 +H 0.1551197 1.74488205 17.74270878 +H 2.61647881 0.16628645 16.57708133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 44, +label = "CN[Pt] + O=C(O)[Pt] <=> CN=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99769e-13,'m^2/(molecule*s)'), n=1.79208, Ea=(166.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02379, dn = +|- 0.00302956, dEa = +|- 0.0190801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00149698 1.63106945 12.57147104 +Pt 2.86520069 1.64012828 12.65658234 +Pt 5.65345441 1.64964559 12.6199485 +Pt 1.39332614 4.07926717 12.56963274 +Pt 4.24033065 4.08764613 12.60320118 +Pt 7.0578247 4.08131116 12.62386266 +Pt 2.82505068 6.5564469 12.56874541 +Pt 5.67177776 6.50138484 12.65530592 +Pt 8.48748839 6.53874064 12.59244546 +Pt -0.01208528 -0.0051789 14.91775411 +Pt 2.80572659 0.00245038 14.95886324 +Pt 5.61549605 0.02454297 14.90583906 +Pt 1.40475569 2.4490046 14.91666417 +Pt 4.1658554 2.48266499 15.05330266 +Pt 7.18164888 2.37615488 14.92817203 +Pt 2.71150192 4.9637249 14.84241167 +Pt 5.58170112 4.94463781 15.05753735 +Pt 8.438669 4.91074985 14.91054914 +N 4.9666037 3.65620198 16.53240352 +C 4.15918231 4.10752999 17.66742171 +H 4.76909038 4.77838723 18.28301672 +H 3.24999842 4.63726866 17.35765729 +H 3.86883672 3.23471549 18.26216134 +H 6.14953253 2.99231297 16.94144592 +O 6.83317644 1.19495387 17.90315378 +O 8.07418134 3.10756579 17.94874202 +C 7.16749972 2.45408123 17.46379447 +H 7.47049445 0.95216469 18.60274358 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 45, +label = "OCO[Pt] + CN[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.97844e-13,'m^2/(molecule*s)'), n=1.37634, Ea=(37.9941,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00822, dn = +|- 0.0010548, dEa = +|- 0.00664312 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} {14,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00835884 1.62402959 12.69600137 +Pt 2.84903612 1.62163116 12.58005303 +Pt 5.69996658 1.63073378 12.61999029 +Pt 1.43887443 4.07397848 12.57269211 +Pt 4.2705814 4.07347297 12.57710454 +Pt 7.11146054 4.06527497 12.59019712 +Pt 2.87445726 6.53987486 12.63004974 +Pt 5.66366552 6.55369597 12.62479524 +Pt 8.51903299 6.53073332 12.5684038 +Pt 0.11936546 -0.09170027 15.07296105 +Pt 2.93506605 -0.03313276 14.91760771 +Pt 5.70276506 -0.04873375 14.90493639 +Pt 1.50266522 2.434405 14.91082546 +Pt 4.28279802 2.41715732 14.89739277 +Pt 7.15210191 2.40340667 15.05105321 +Pt 2.87579388 4.84836004 14.89731076 +Pt 5.73312854 4.85678055 14.85889654 +Pt 8.57091039 4.8870014 14.8968846 +O 7.0643826 2.29043325 19.30491804 +O 6.86222135 2.84551022 17.08180544 +C 6.80151047 1.84755812 17.98792396 +H 5.8429154 1.29618693 18.0121591 +H 7.59784304 1.03479024 17.69179779 +H 7.66143243 3.05212213 19.23492973 +N 0.19029533 -0.01167326 17.09753942 +C 0.05192305 -1.20335502 17.94516023 +H 0.14144064 -0.90340296 18.99513374 +H -0.92208713 -1.66421935 17.7774982 +H 0.83030391 -1.94488708 17.72670115 +H 1.03513896 0.49688521 17.36413147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 46, +label = "[Pt]CCC[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3849e-08,'m^2/(molecule*s)'), n=0.736833, Ea=(203.097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02464, dn = +|- 0.00313669, dEa = +|- 0.0197548 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00591645 1.66772762 12.70534293 +Pt 2.81731312 1.67859846 12.64898066 +Pt 5.66576951 1.65190682 12.61404049 +Pt 1.39222987 4.09569784 12.59921557 +Pt 4.2215346 4.10451108 12.60930927 +Pt 7.05065544 4.06073812 12.61346503 +Pt 2.8293776 6.51368023 12.65272825 +Pt 5.65386707 6.5640944 12.57399548 +Pt 8.47307661 6.56379765 12.56470911 +Pt -0.0330674 0.00337865 14.94915579 +Pt 2.77733974 0.06058968 14.91194785 +Pt 5.61860917 -0.0029208 14.89801969 +Pt 1.3028231 2.50319622 15.08494749 +Pt 4.36538571 2.44331633 14.93076031 +Pt 7.07426918 2.4210998 15.19314086 +Pt 2.71627689 4.94502468 15.02802273 +Pt 5.61774537 4.98005568 14.87801799 +Pt 8.36060464 4.9827312 14.84915608 +C 5.42180558 2.01798983 17.71319392 +C 6.8706394 2.32139538 17.27687061 +C 4.52182694 2.91083964 16.90434242 +H 5.32236512 2.23930466 18.78944888 +H 5.18739553 0.96051599 17.56577149 +H 7.16332003 3.31203893 17.62805449 +H 7.57252474 1.56554808 17.63743739 +H 4.7683999 3.96970498 17.09545923 +H 3.2068598 3.09494007 16.95589041 +N 2.11365373 3.69309512 16.57986243 +C 1.40056517 4.24196165 17.73733185 +H 2.08504075 4.89129048 18.29478393 +H 0.53095117 4.83233404 17.43310902 +H 1.07646562 3.42488685 18.39010724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 47, +label = "O=C(O)[Pt] + vacantX <=> O=[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30651e-13,'m^2/(molecule*s)'), n=1.44387, Ea=(237.921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05221, dn = +|- 0.00655653, dEa = +|- 0.0412929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {5,S} +3 *2 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 O u0 p2 c0 {6,D} +6 *4 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03124565 1.6599422 12.639451 +Pt 2.82151858 1.64643554 12.57500001 +Pt 5.66978484 1.65960206 12.60748559 +Pt 1.39192679 4.11194948 12.62962219 +Pt 4.26156746 4.10579428 12.62560537 +Pt 7.06072301 4.10790004 12.62846865 +Pt 2.83050251 6.55222234 12.5806031 +Pt 5.6527903 6.52316773 12.6323858 +Pt 8.49342562 6.55140939 12.58784695 +Pt 0.00100626 0.02704172 14.918543 +Pt 2.84735988 0.08616718 14.88734257 +Pt 5.68207285 0.02837679 14.895734 +Pt 1.46027606 2.43869535 14.93912278 +Pt 4.21510432 2.43802661 14.93144191 +Pt 7.14445817 2.45770568 15.05760167 +Pt 2.83631981 4.93046915 14.90532707 +Pt 5.5061239 4.9394357 15.18808226 +Pt 8.61179995 4.87877766 14.916602 +O 6.1117028 3.32723946 17.68323568 +O 7.30680234 5.29075696 16.40682317 +C 6.30108671 3.5639653 16.41098097 +H 5.7446674 4.11003206 18.13666086 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 48, +label = "OCO[Pt] + O=C[Pt] <=> O=C=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52834e-18,'m^2/(molecule*s)'), n=2.41593, Ea=(-22.5424,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01005, dn = +|- 0.00128834, dEa = +|- 0.00811396 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00250488 1.62539945 12.64464476 +Pt 2.83913461 1.63718225 12.57716536 +Pt 5.68540241 1.64315073 12.62374831 +Pt 1.42303142 4.09610185 12.58087293 +Pt 4.25306957 4.09526961 12.58664511 +Pt 7.0877104 4.06525401 12.62262133 +Pt 2.85658262 6.55472321 12.62632343 +Pt 5.65141382 6.55953749 12.61860346 +Pt 8.49721543 6.54253572 12.57577097 +Pt 0.03828464 -0.02618769 15.1341637 +Pt 2.8641947 0.01195238 14.91855223 +Pt 5.66130453 -0.00658669 14.90968599 +Pt 1.4536133 2.46911912 14.8896797 +Pt 4.24180367 2.46318919 14.89770875 +Pt 7.08208312 2.48692626 15.01714256 +Pt 2.84221182 4.90497129 14.91732444 +Pt 5.67732398 4.92494407 14.89920238 +Pt 8.52537692 4.93689758 14.90892267 +O 6.73091801 2.81379739 19.29970796 +O 7.31727587 2.38712138 17.10471169 +C 6.2303071 2.69646835 17.99380877 +H 5.50009987 1.8803509 18.01503766 +H 5.76220395 3.62300915 17.63685206 +H 7.25451986 3.62679692 19.36058373 +O 8.87341403 -0.74542464 17.95376327 +C 8.47423073 0.03922314 17.16324227 +H 7.90274871 1.13323185 17.32150917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 49, +label = "CCC[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.18984e-18,'m^2/(molecule*s)'), n=1.51189, Ea=(175.251,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01463, dn = +|- 0.0018709, dEa = +|- 0.0117829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 C u0 p0 c0 {14,D} {15,S} {18,S} +13 C u0 p0 c0 {14,D} {16,S} {17,S} +14 C u0 p0 c0 {12,D} {13,D} +15 *3 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,D} {16,S} {17,S} +14 C u0 p0 c0 {13,D} {15,D} +15 *4 C u0 p0 c0 {14,D} {18,D} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {15,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01468825 1.62041038 12.59115758 +Pt 2.82001871 1.6225359 12.59267933 +Pt 5.64182341 1.63702174 12.57391174 +Pt 1.40692852 4.0950986 12.56243499 +Pt 4.25833226 4.11534904 12.66051042 +Pt 7.03705265 4.11067599 12.63339054 +Pt 2.83413366 6.55612539 12.63816017 +Pt 5.64328819 6.51765453 12.68203461 +Pt 8.46353699 6.54875532 12.60229344 +Pt -0.16334571 0.01112546 15.04360843 +Pt 2.86344547 0.03053019 14.98829149 +Pt 5.59713192 -0.00775801 14.91054959 +Pt 1.38839452 2.49079994 14.87856973 +Pt 4.21111434 2.45501954 14.89408562 +Pt 7.03752072 2.45167732 14.85386601 +Pt 2.74860765 4.87611965 14.93719202 +Pt 5.61169049 4.75601461 15.39800621 +Pt 8.49003911 4.8837245 14.90536133 +C 6.94990728 4.43788442 18.4674287 +C 6.78641851 3.87341099 19.88796028 +C 5.65907598 4.25703008 17.67043213 +H 7.22840918 5.49535954 18.53494787 +H 7.77095081 3.93564788 17.9482371 +H 6.01204576 4.41399837 20.43836493 +H 7.72348677 3.97264095 20.4411611 +H 6.50850945 2.8162169 19.87255953 +H 5.4576566 3.21171169 17.44799409 +H 4.77725044 4.69764043 18.14327336 +C 0.147531 0.53481976 18.20620578 +C 0.51880857 0.11055977 17.0011623 +C 1.49461965 -0.56077227 16.26418302 +H 0.79892619 0.38880529 19.06360706 +H -0.78865919 1.05477098 18.36187856 +H 1.60041798 -1.81619779 16.90721359 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 50, +label = "CC(O)=[Pt] + CC=[Pt] <=> CC[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.91806e-12,'m^2/(molecule*s)'), n=1.20285, Ea=(72.9184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05335, dn = +|- 0.00669595, dEa = +|- 0.0421709 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00517808 1.63272097 12.58311546 +Pt 2.81262912 1.59261806 12.62773096 +Pt 5.6614165 1.6430111 12.5760179 +Pt 1.41509816 4.09703175 12.57117935 +Pt 4.26143097 4.11916255 12.61462837 +Pt 7.05416004 4.10607292 12.64141518 +Pt 2.83577926 6.54557195 12.57727417 +Pt 5.68338574 6.5139739 12.71495644 +Pt 8.47614566 6.54836976 12.62001313 +Pt -0.02499863 0.01204184 14.91958454 +Pt 2.80700395 0.10446286 15.13321458 +Pt 5.67603294 0.01614231 14.8902002 +Pt 1.37762258 2.51697459 14.89427618 +Pt 4.23276086 2.48440253 14.84329205 +Pt 7.08666699 2.44600616 14.90751488 +Pt 2.80198465 4.93069493 14.91651778 +Pt 5.65262194 4.87546879 15.23932858 +Pt 8.50162036 4.92420069 14.90675476 +O 6.39497058 5.39939713 17.95685599 +C 5.08972085 3.49344314 17.94160813 +C 5.73404505 4.62636413 17.18174989 +H 4.31482994 3.00476004 17.35919301 +H 5.87304406 2.760017 18.16524235 +H 4.69111086 3.87128999 18.88741933 +H 6.82465682 6.27981545 17.40803586 +C 2.06272297 1.10632507 17.95851738 +C 3.00666734 0.33275701 17.07844232 +H 2.15731787 2.18868624 17.7916766 +H 1.01620387 0.85291819 17.77619484 +H 2.2976031 0.91737224 19.013909 +H 4.04077281 0.31330278 17.43643879 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 51, +label = "[Pt]CCC=[Pt] + CN[Pt] <=> [Pt]=CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.97466e-09,'m^2/(molecule*s)'), n=0.629177, Ea=(106.765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01808, dn = +|- 0.00230876, dEa = +|- 0.0145405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00557144 1.62002703 12.64365012 +Pt 2.83220617 1.62378791 12.57394567 +Pt 5.68350181 1.63340193 12.62786965 +Pt 1.4130222 4.07181013 12.56365508 +Pt 4.27441588 4.09142119 12.60964727 +Pt 7.06169693 4.10116287 12.61545673 +Pt 2.83805144 6.54614438 12.618644 +Pt 5.63936209 6.52804899 12.71142201 +Pt 8.51111395 6.5660025 12.61512278 +Pt -0.05325788 -0.04212053 15.15252557 +Pt 2.85599679 0.01527659 14.95365793 +Pt 5.66987978 -0.01790872 15.0641184 +Pt 1.47864324 2.42226149 14.91714776 +Pt 4.25649034 2.42190211 14.88861648 +Pt 7.18540585 2.4757212 14.96089096 +Pt 2.82285087 4.82689281 14.85712462 +Pt 5.65776232 4.94502766 15.08579919 +Pt 8.53054137 4.92613844 14.86636072 +C 6.98305592 1.13842466 17.6126395 +C 7.36800742 2.45503574 16.97625497 +C 6.98774064 -0.02677609 16.63672587 +H 7.65347469 0.89780925 18.45236873 +H 5.9667978 1.1908323 18.03778241 +H 8.32430526 2.84428274 17.34070632 +H 6.54849373 3.51315512 17.13874362 +H 6.9028324 -0.98326798 17.1574201 +N 5.89897812 4.64120849 17.15383673 +C 4.78399967 4.59191162 18.11531653 +H 4.3395741 5.57860663 18.25528243 +H 4.02148129 3.90094966 17.75680155 +H 5.16002643 4.24573449 19.08565326 +H 6.5836662 5.33214352 17.46748226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 52, +label = "CCC#[Pt] + ON[Pt] <=> ON=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.13855e-12,'m^2/(molecule*s)'), n=0.790439, Ea=(149.69,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0134, dn = +|- 0.00171476, dEa = +|- 0.0107995 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *1 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *3 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02022449 1.63483788 12.63232446 +Pt 2.86376102 1.64568989 12.62602907 +Pt 5.67670048 1.64552537 12.65827712 +Pt 1.44120624 4.07821858 12.57840415 +Pt 4.27741348 4.0770532 12.64964725 +Pt 7.08502903 4.07674776 12.61542084 +Pt 2.84595573 6.53287923 12.58532067 +Pt 5.66233338 6.50703157 12.62865826 +Pt 8.50844198 6.54650618 12.58140892 +Pt 0.01858095 -0.00185736 14.94571998 +Pt 2.83234495 -0.02898654 14.90681783 +Pt 5.7092887 -0.00854299 14.92663447 +Pt 1.4103476 2.44101881 14.91053987 +Pt 4.19782405 2.37605547 15.03846092 +Pt 7.12818202 2.49527028 15.12742532 +Pt 2.88025369 4.9126547 14.91066031 +Pt 5.74521704 4.9230835 15.10157153 +Pt 8.60031547 4.93930088 14.86281016 +C 7.2953451 4.16615509 17.80046202 +C 6.53689034 5.13255456 18.72564756 +C 6.51355651 3.77210178 16.57113852 +H 7.54522701 3.24177069 18.34010335 +H 8.25449355 4.6075457 17.4917303 +H 7.14280865 5.34539837 19.6084226 +H 5.59008843 4.69869366 19.05530307 +H 6.32494039 6.07351198 18.21444401 +O 4.64925286 1.389642 17.70232858 +N 4.36486884 2.52752803 17.02567789 +H 5.42794686 3.27779218 17.04186427 +H 4.85238469 0.66329502 17.0430844 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 53, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.24104e-14,'m^2/(molecule*s)'), n=1.63314, Ea=(194.761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01306, dn = +|- 0.00167187, dEa = +|- 0.0105294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00553789 1.66019634 12.67072314 +Pt 2.79579379 1.65352216 12.64219283 +Pt 5.67844633 1.6477113 12.62776548 +Pt 1.40459257 4.07672592 12.62030435 +Pt 4.23653063 4.08572426 12.58974268 +Pt 7.06585435 4.07545212 12.61648224 +Pt 2.82050681 6.54491139 12.57740435 +Pt 5.65231357 6.54226497 12.58162578 +Pt 8.48274946 6.54908466 12.56854256 +Pt -0.02841953 -0.04188704 14.90025505 +Pt 2.82156268 -0.03362345 14.91429698 +Pt 5.63005629 -0.02630385 14.91379279 +Pt 1.38508527 2.41042719 15.07137744 +Pt 4.24190559 2.43888811 14.90916941 +Pt 7.03343307 2.43379596 15.09963379 +Pt 2.81830065 4.91291082 14.89778364 +Pt 5.63401083 4.90597412 14.90933994 +Pt 8.46397093 4.93067384 14.8831598 +C 7.18933834 2.46125307 17.10868597 +H 6.74735446 3.33467915 17.59375948 +H 6.92944746 1.51694374 17.58895755 +H 8.40604185 2.61856662 17.25412894 +N 9.76873889 2.53879736 17.00253596 +H 9.94692232 1.58988545 17.38157247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 54, +label = "O=CO[Pt] + N[Pt] <=> NOC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80237e-09,'m^2/(molecule*s)'), n=0.0972307, Ea=(162.389,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01155, dn = +|- 0.0014791, dEa = +|- 0.00931535 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *2 N u0 p1 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0090285 1.63824148 12.57500952 +Pt 2.8421221 1.65877991 12.66674701 +Pt 5.63827618 1.64574381 12.6083852 +Pt 1.39367849 4.09185943 12.58950292 +Pt 4.23054136 4.0760582 12.63671706 +Pt 7.05851729 4.09714666 12.58795991 +Pt 2.81541876 6.54827653 12.57855269 +Pt 5.64279102 6.5473714 12.59072332 +Pt 8.46986323 6.54862381 12.59517524 +Pt -0.06303036 0.02231402 14.92812394 +Pt 2.75486079 -0.01073687 14.93709662 +Pt 5.61621939 0.00348436 14.90606309 +Pt 1.30739542 2.4724911 14.92749145 +Pt 4.12701377 2.46545132 15.02916468 +Pt 7.04526289 2.45962793 14.881344 +Pt 2.7431435 4.95936119 14.89770703 +Pt 5.62289303 4.95224107 14.91222997 +Pt 8.43677285 4.92706248 14.92161396 +O 5.39804189 4.15623148 17.62364093 +O 3.38797292 4.68975227 18.54507981 +C 4.56214753 4.9221779 18.27257713 +H 5.04704874 5.87469942 18.56361852 +N 4.28010547 2.56711288 16.979197 +H 3.49668723 2.90155685 17.54819752 +H 4.88685577 1.92173461 17.47677191 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 55, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.55507e-14,'m^2/(molecule*s)'), n=1.74467, Ea=(161.772,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01758, dn = +|- 0.00224534, dEa = +|- 0.0141411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00139545 1.61714596 12.59037646 +Pt 2.83554805 1.61729882 12.5896135 +Pt 5.66485467 1.62274923 12.59934279 +Pt 1.41917799 4.11560277 12.54835124 +Pt 4.25846952 4.07890688 12.61633906 +Pt 7.06806319 4.07911962 12.61817903 +Pt 2.85922179 6.56111335 12.65648909 +Pt 5.66609795 6.5156716 12.62459794 +Pt 8.4715552 6.56260729 12.65302932 +Pt 0.00166284 -0.05175448 15.02476042 +Pt 2.84629192 -0.04330691 15.02792852 +Pt 5.6686261 -0.04163988 14.9598565 +Pt 1.42170479 2.50783766 14.82940343 +Pt 4.2357508 2.37947301 14.91773358 +Pt 7.10156489 2.37711009 14.91701045 +Pt 2.82394863 4.86973717 14.92407908 +Pt 5.66806311 4.72551247 15.01087259 +Pt 8.5140348 4.86994285 14.91277539 +C 6.96528185 4.72746466 18.24702935 +C 6.77633184 4.3542156 19.72421828 +C 5.63728447 4.72505337 17.48669145 +H 7.4484205 5.70806321 18.18021746 +H 7.65011742 4.02148404 17.76698261 +H 6.13991118 5.08221256 20.23611546 +H 7.73779272 4.32561419 20.24342203 +H 6.30716206 3.37151837 19.8246809 +H 5.3308296 3.7052053 17.24297143 +H 4.79966435 5.13612683 18.06850299 +N 1.42501332 -0.10325751 16.50502731 +C 1.40026911 0.82165455 17.63790345 +H 1.39851154 1.8751141 17.32915119 +H 0.49567909 0.6312727 18.22844076 +H 2.28177252 0.64215431 18.26351261 +H 1.40888652 -1.50039812 16.8007379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 56, +label = "CN=[Pt] + C=[Pt] <=> N#[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00562588,'m^2/(molecule*s)'), n=-1.13086, Ea=(310.133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14464, dn = +|- 0.0174044, dEa = +|- 0.109612 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 N u0 p1 c0 {6,S} {10,D} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01100523 1.64528793 12.61663643 +Pt 2.84080613 1.64514675 12.61737569 +Pt 5.66207907 1.62414714 12.63289583 +Pt 1.41468428 4.09093439 12.58501756 +Pt 4.25056827 4.09502059 12.60195543 +Pt 7.07310381 4.09505808 12.60291461 +Pt 2.81029938 6.55875648 12.63260091 +Pt 5.66209663 6.51981486 12.60946577 +Pt 8.51444331 6.55945411 12.63460639 +Pt 0.02668047 0.00416973 14.91643875 +Pt 2.79954129 0.00394161 14.91792903 +Pt 5.65843259 0.02988201 15.16076787 +Pt 1.41365365 2.47055577 14.92042196 +Pt 4.16211735 2.44419053 14.97673246 +Pt 7.1587307 2.44476053 14.97796873 +Pt 2.80660999 4.93159186 14.8997564 +Pt 5.66001754 4.98727828 15.06996251 +Pt 8.51460309 4.93125671 14.90133126 +N 5.65971569 3.22423038 15.99139497 +C 5.67610002 2.61293244 18.29740086 +H 6.51393577 3.29146963 18.24532879 +H 4.68604656 3.04397488 18.27641981 +H 5.81050348 1.74064886 18.92163333 +C 5.66540916 0.21689995 17.06533034 +H 4.7333552 0.1637048 17.62128956 +H 6.59483677 0.10069407 17.61599267 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 57, +label = "OCO[Pt] + O[Pt] <=> O=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92866e-19,'m^2/(molecule*s)'), n=2.08282, Ea=(-25.4835,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.068, dn = +|- 0.008476, dEa = +|- 0.0533816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02119671 1.59523702 12.60900009 +Pt 2.81479734 1.6245812 12.56425611 +Pt 5.66465232 1.59365112 12.61002728 +Pt 1.37722511 4.07000219 12.66461608 +Pt 4.26284411 4.07294622 12.66074635 +Pt 7.06706007 4.04224826 12.6045051 +Pt 2.81876502 6.48869913 12.59205407 +Pt 5.65317001 6.49751179 12.58325933 +Pt 8.48372403 6.49926188 12.58206098 +Pt -0.01572365 -0.14217346 14.90461748 +Pt 2.8105549 -0.03076282 14.85728078 +Pt 5.6268386 -0.13943034 14.91552715 +Pt 1.41196306 2.32622545 14.93451694 +Pt 4.19793413 2.33391793 14.92131365 +Pt 7.04267656 2.23807339 14.94828492 +Pt 2.80824366 4.7939767 14.96075172 +Pt 5.60146114 4.77134952 14.98618388 +Pt 8.50093242 4.77210936 14.9811557 +O 9.2033185 2.30873211 17.7747242 +O 6.93214973 2.62281747 17.10020437 +C 7.82747037 2.04699517 18.0322236 +H 7.71820082 0.96288424 17.99523331 +H 7.54823196 2.4355496 19.01928283 +H 9.39281248 3.23920771 17.96911373 +O 7.05347107 4.94513629 16.47654092 +H 7.00975718 3.77158368 16.96200884 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 58, +label = "CN[Pt] + O=C=C[Pt] <=> CNC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10409e-06,'m^2/(molecule*s)'), n=0.236563, Ea=(99.7048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03302, dn = +|- 0.00418523, dEa = +|- 0.0263584 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00704632 1.65241943 12.59331653 +Pt 2.84506972 1.65656614 12.6263729 +Pt 5.66303215 1.64432983 12.61870266 +Pt 1.40484543 4.09237049 12.58539222 +Pt 4.24809269 4.08694485 12.65570732 +Pt 7.06263016 4.08777019 12.64921709 +Pt 2.81134437 6.55235777 12.60372428 +Pt 5.66078034 6.51329617 12.61769522 +Pt 8.49590112 6.54946579 12.60268074 +Pt -0.00636952 0.02845142 14.88874404 +Pt 2.8058997 0.0185684 14.90820621 +Pt 5.63736699 0.02342637 14.99849033 +Pt 1.40101816 2.47579674 14.92862482 +Pt 4.24006468 2.49123148 15.02291291 +Pt 7.12554912 2.45738645 15.02129769 +Pt 2.78199387 4.93892781 14.90329227 +Pt 5.63458443 4.95527553 15.09061778 +Pt 8.49704973 4.93539394 14.92042951 +N 5.63699003 4.682772 17.10018337 +C 4.81249417 5.50524957 17.97986977 +H 5.06030585 6.57387096 17.91035041 +H 3.75724822 5.38831245 17.72536515 +H 4.97163051 5.18272688 19.0155337 +H 6.59905454 4.65009619 17.43498027 +O 7.15009326 1.85116671 17.8696305 +C 4.99606683 2.13909358 16.78089843 +C 6.44343969 2.05939869 16.90562162 +H 4.37604217 1.96280375 17.66302565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 59, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28769e-20,'m^2/(molecule*s)'), n=2.51431, Ea=(53.6589,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01736, dn = +|- 0.00221796, dEa = +|- 0.0139687 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02950725 1.63806642 12.61902449 +Pt 2.82201138 1.6084929 12.61624151 +Pt 5.66197964 1.656985 12.62827744 +Pt 1.42600623 4.08534431 12.56949527 +Pt 4.2617835 4.07841632 12.63583016 +Pt 7.07306223 4.0873646 12.6242368 +Pt 2.83335391 6.5368846 12.57358215 +Pt 5.6754359 6.51477378 12.6863794 +Pt 8.46783372 6.56367172 12.622033 +Pt -0.01744199 0.00553498 14.92781023 +Pt 2.78905079 -0.04261473 15.13435391 +Pt 5.71205311 0.01212009 14.88709199 +Pt 1.41476722 2.47133324 14.89303811 +Pt 4.2146071 2.45934315 14.96736366 +Pt 7.15625672 2.4994323 15.08462314 +Pt 2.857884 4.93570746 14.91602785 +Pt 5.71812597 4.86441054 15.13349209 +Pt 8.58834603 4.9364864 14.86970203 +C 5.50858223 2.97063584 17.51059292 +C 6.47110327 3.67481661 16.68754657 +C 4.45873203 2.34973303 16.90165892 +H 5.66444915 2.91554471 18.5895073 +H 7.2847336 4.15460004 17.23574328 +N 2.05613602 -0.27495775 17.97127184 +C 2.84312074 0.22414359 17.04623272 +H 2.14172463 0.00611809 18.94066472 +H 1.30393002 -0.92066806 17.73425581 +H 3.6550594 1.2732675 17.30333503 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 60, +label = "[Pt]C=CC=[Pt] + O=CC=[Pt] <=> [Pt]C=CC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14411e-05,'m^2/(molecule*s)'), n=-0.111766, Ea=(179.136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04293, dn = +|- 0.00541561, dEa = +|- 0.0341073 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {13,S} +9 *3 C u0 p0 c0 {7,S} {12,S} {14,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02216409 1.61878664 12.66820154 +Pt 2.831585 1.60155353 12.5976711 +Pt 5.68751232 1.64352511 12.61489736 +Pt 1.40376504 4.09966378 12.60113054 +Pt 4.26296601 4.09625893 12.61785455 +Pt 7.07661821 4.09214453 12.6066434 +Pt 2.85737924 6.55532746 12.63560388 +Pt 5.64319467 6.5362062 12.65639748 +Pt 8.50870473 6.53779053 12.59380796 +Pt -0.01132037 0.03988707 15.13248296 +Pt 2.88970192 0.04584104 14.97375497 +Pt 5.68575403 0.01228736 14.91645642 +Pt 1.45292388 2.46148801 14.90530788 +Pt 4.21666691 2.42488697 14.88153792 +Pt 7.11221436 2.50288544 15.06079173 +Pt 2.82000084 4.88907797 14.91642173 +Pt 5.56149072 4.86314232 15.05817419 +Pt 8.59856096 4.88695566 14.97073763 +C 7.53897695 4.87680185 16.85094276 +C 6.74924559 6.01129367 16.35799583 +C 6.60116083 3.75603915 16.57118294 +H 8.1886562 4.91241058 17.72685378 +H 6.02952263 3.31021611 17.38795277 +H 5.8720242 6.55918823 17.08956432 +O -0.99394145 -0.29010988 19.00753501 +C -0.55793156 -0.80683566 17.98487309 +C 0.33571057 -0.03946445 17.09451236 +H -0.82382099 -1.837961 17.68562341 +H 0.74293484 0.87178632 17.54163113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 61, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> [Pt]=CCC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77987e-07,'m^2/(molecule*s)'), n=0.584239, Ea=(146.111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01685, dn = +|- 0.00215259, dEa = +|- 0.013557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00443175 1.67751358 12.65407497 +Pt 2.81657472 1.66300383 12.62278983 +Pt 5.67325172 1.64832208 12.66238098 +Pt 1.47345955 4.06405247 12.65656261 +Pt 4.28424465 4.09211489 12.62326801 +Pt 7.1214812 4.07563797 12.6006112 +Pt 2.8266605 6.50114644 12.62323656 +Pt 5.66922397 6.54150158 12.59615502 +Pt 8.51163255 6.55344049 12.56765141 +Pt -0.01965665 0.03154142 14.85243919 +Pt 2.89738934 0.0368835 14.87682741 +Pt 5.70768259 0.02292821 14.95225384 +Pt 1.2876207 2.36500841 15.17756162 +Pt 4.18686406 2.41893464 15.0126036 +Pt 6.98206625 2.51315547 15.20855777 +Pt 3.03650755 4.96585189 15.10917926 +Pt 5.90652626 5.01805324 14.93714712 +Pt 8.68425838 4.96319137 14.85550208 +C 5.11844525 3.84890532 17.40977973 +C 6.40219199 3.93393632 16.6012893 +C 3.94866616 3.77121777 16.45023881 +H 5.10232058 2.96593118 18.06840185 +H 5.03738633 4.73466095 18.06070766 +H 7.25793472 4.27133186 17.19207663 +C 1.171154 0.96521414 17.87996409 +C 1.64570733 3.42863507 17.86267366 +C 1.28562525 2.26129762 17.13908982 +H 1.10898819 1.12614178 18.96123888 +H 2.03555024 0.32410762 17.66019275 +H 0.29399127 0.40083189 17.54386725 +H 1.69734349 3.34677341 18.95042562 +H 1.28820895 4.39370022 17.50698145 +H 2.81148373 3.59378921 17.344172 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 62, +label = "CC(O)[Pt] + OC=[Pt] <=> CC(O)=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28771e-16,'m^2/(molecule*s)'), n=1.39178, Ea=(60.5529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0208, dn = +|- 0.00265181, dEa = +|- 0.0167011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01868396 1.62261439 12.66327971 +Pt 2.82911351 1.62931225 12.58326219 +Pt 5.68124317 1.63934681 12.64028461 +Pt 1.41189417 4.08184989 12.58337164 +Pt 4.24535656 4.08334481 12.59666227 +Pt 7.07662304 4.05523034 12.63452337 +Pt 2.84795928 6.54286526 12.63692142 +Pt 5.6396937 6.54436266 12.63200189 +Pt 8.49078394 6.53379863 12.57271018 +Pt 0.01320576 -0.03131242 15.12042198 +Pt 2.84202084 -0.01735907 14.91129274 +Pt 5.63028308 -0.03052619 14.90800638 +Pt 1.41207279 2.44774597 14.9030849 +Pt 4.2163489 2.43807402 14.91164833 +Pt 7.03549704 2.43880605 15.17694739 +Pt 2.81094266 4.87340146 14.9283431 +Pt 5.66091978 4.88015666 14.91822637 +Pt 8.49310888 4.89837473 14.91465297 +O 7.94800813 3.22730211 17.8510292 +C 5.93670255 2.00453207 18.0692468 +C 7.15047589 2.31433258 17.22044444 +H 5.26444545 2.867312 18.06071179 +H 6.25106545 1.81419727 19.10091671 +H 5.39981252 1.13853287 17.68380916 +H 7.77324607 1.19361397 17.22315199 +H 8.61161101 3.56700714 17.21587429 +O -0.59938682 -0.91066662 17.86222005 +C 0.00045743 0.03930554 17.11617716 +H 0.87803313 0.43062753 17.64112813 +H -1.21417959 -1.4237387 17.29347572 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 63, +label = "O=C(O)[Pt] + N[Pt] <=> N=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.9142e-11,'m^2/(molecule*s)'), n=0.777336, Ea=(178.454,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01728, dn = +|- 0.00220784, dEa = +|- 0.0139049 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02158047 1.64607405 12.61716357 +Pt 2.81211863 1.64449509 12.59840876 +Pt 5.64928939 1.64420048 12.59357153 +Pt 1.41419292 4.05915642 12.64772999 +Pt 4.23170181 4.09447929 12.59582756 +Pt 7.06205465 4.08959452 12.59769623 +Pt 2.85329925 6.54958969 12.64722647 +Pt 5.64415815 6.54826007 12.59873029 +Pt 8.50199108 6.53210868 12.55992071 +Pt -0.08532238 0.01446842 15.00457488 +Pt 2.85876207 -0.01765826 14.86221816 +Pt 5.60627022 0.01479673 14.91823447 +Pt 1.36339118 2.50814514 15.01062074 +Pt 4.17768113 2.47727832 14.91683943 +Pt 6.92470671 2.53576366 14.95121245 +Pt 2.78311737 4.92672582 14.94503457 +Pt 5.6014683 4.94875947 14.91645306 +Pt 8.44979243 4.93826447 14.92205505 +O 6.09910762 1.64672478 17.89808905 +O 7.17415445 3.65639225 17.92759368 +C 7.05629866 2.53316959 17.47083245 +H 5.55066594 2.10437126 18.56551732 +N 0.68303917 1.23060742 16.46288029 +H 1.38411416 0.812239 17.08526596 +H -0.42597652 1.88160735 16.98858383 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 64, +label = "[Pt]CCC=[Pt] + CN[Pt] <=> [Pt]CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27259e-06,'m^2/(molecule*s)'), n=-0.406156, Ea=(83.6867,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01997, dn = +|- 0.00254773, dEa = +|- 0.0160455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0275546 1.59120093 12.63808992 +Pt 2.82759022 1.60030705 12.58012768 +Pt 5.68405861 1.58517252 12.63978045 +Pt 1.43219395 4.05840297 12.61559271 +Pt 4.24142187 4.05042128 12.59883973 +Pt 7.0851762 4.04502309 12.58090315 +Pt 2.82717882 6.49339215 12.65877678 +Pt 5.63875139 6.53548168 12.61609364 +Pt 8.51307433 6.53270449 12.62478614 +Pt -0.03229467 -0.03173516 15.09636696 +Pt 2.82424522 -0.06206325 14.93982248 +Pt 5.67800793 -0.0613057 15.12539293 +Pt 1.39108168 2.33775385 14.88993358 +Pt 4.24990864 2.3296226 14.8833541 +Pt 7.05844705 2.50430767 15.07734699 +Pt 2.81876861 4.68737456 14.97490362 +Pt 5.67132607 4.87951314 14.86460461 +Pt 8.47141813 4.87186084 14.88988063 +C 7.06893698 1.08145622 17.67594732 +C 6.98080453 2.52372605 17.16501347 +C 7.0807717 0.03665503 16.59523871 +H 7.97966654 0.94083268 18.27683098 +H 6.22021551 0.85731168 18.33994296 +H 7.80954325 3.1388818 17.5088647 +H 6.03980085 3.00046409 17.4417037 +H 7.15011168 -1.19674904 17.02949502 +N 3.01845509 4.81899542 17.05987125 +C 2.12533002 4.10205945 17.97535248 +H 2.48150955 4.2124568 19.00545308 +H 1.12116637 4.52162206 17.89340453 +H 2.07679208 3.03426476 17.73085334 +H 3.99222857 4.61823168 17.2900624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 65, +label = "OCO[Pt] + [Pt]C#N <=> OCOC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.83145e-11,'m^2/(molecule*s)'), n=0.180903, Ea=(69.2495,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00915, dn = +|- 0.00117394, dEa = +|- 0.00739343 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0108405 1.64825798 12.63588729 +Pt 2.85855337 1.60057234 12.65859554 +Pt 5.70881357 1.64859455 12.61942761 +Pt 1.44998442 4.07971833 12.59046568 +Pt 4.28271354 4.09207578 12.60319615 +Pt 7.10895152 4.09555113 12.58753523 +Pt 2.86660495 6.5406802 12.5870497 +Pt 5.69500002 6.55386599 12.59713363 +Pt 8.52508136 6.5580821 12.58994935 +Pt 0.08424514 0.00815985 14.92575065 +Pt 2.94585169 0.07737949 15.03607134 +Pt 5.77597922 0.02555857 14.90917404 +Pt 1.51989124 2.45745554 14.96316067 +Pt 4.3108763 2.46321206 14.93490344 +Pt 7.1949681 2.44108972 15.00561455 +Pt 2.90072806 4.92327132 14.93008379 +Pt 5.62755865 4.86547112 14.88257543 +Pt 8.66438281 4.89493849 14.85218758 +O 9.283853 3.18473083 17.76201197 +O 7.00829397 3.3825512 17.03309836 +C 7.90159973 3.12045611 18.09825654 +H 7.72250246 2.09659234 18.43718601 +H 7.67101183 3.84184976 18.89100401 +H 9.54268794 4.11682409 17.69312821 +N 7.47462899 6.13079686 16.90150751 +C 6.88259976 5.18863834 16.36808258 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 66, +label = "C=CC=[Pt] + C=C=[Pt] <=> C=CC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.43119e-14,'m^2/(molecule*s)'), n=1.61488, Ea=(144.134,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01547, dn = +|- 0.00197832, dEa = +|- 0.0124594 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04930762 1.64213465 12.65490652 +Pt 2.80032966 1.60573168 12.59570646 +Pt 5.67644354 1.62569091 12.70294355 +Pt 1.43229117 4.05659509 12.5538794 +Pt 4.25357373 4.09515317 12.60538096 +Pt 7.04132654 4.0708757 12.61962419 +Pt 2.79813396 6.55350837 12.63651629 +Pt 5.62987666 6.52367068 12.67109899 +Pt 8.48606979 6.57419356 12.57740369 +Pt -0.07377596 0.02243091 14.96796261 +Pt 2.75218161 -0.00774305 15.05195769 +Pt 5.6195334 0.03355795 15.18057754 +Pt 1.37444106 2.42980513 14.93692042 +Pt 4.14263904 2.4432919 14.87723688 +Pt 7.04818418 2.53241453 15.25250179 +Pt 2.82208423 4.89977232 14.91090109 +Pt 5.56808159 4.87714056 15.12395302 +Pt 8.56415755 4.89762456 14.759642 +C 5.67742972 3.31092594 17.82404343 +C 6.03127308 3.49197852 19.11067641 +C 6.38101462 3.86042968 16.67424352 +H 4.80733086 2.69267057 17.59518991 +H 5.46142327 3.03787193 19.91108255 +H 6.89286686 4.08449471 19.39297331 +H 7.3042928 4.77114219 17.15708834 +C 8.15577521 5.8297733 17.46862318 +C 8.37184242 6.36232906 16.15324948 +H 9.01124014 5.34103269 17.93574194 +H 7.54610277 6.42295117 18.1535547 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 67, +label = "O=CC=[Pt] + O=C[Pt] <=> O=C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81303e-13,'m^2/(molecule*s)'), n=1.60596, Ea=(64.6668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0235, dn = +|- 0.00299312, dEa = +|- 0.0188506 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03112462 1.63245927 12.60726002 +Pt 2.80890467 1.6085716 12.56576968 +Pt 5.67495709 1.61415917 12.60593917 +Pt 1.42199811 4.07800412 12.6174701 +Pt 4.24321039 4.06625828 12.61317992 +Pt 7.05239671 4.05741775 12.64205162 +Pt 2.82341328 6.50083083 12.62300999 +Pt 5.65308671 6.4982094 12.6198154 +Pt 8.48065082 6.51828419 12.58380432 +Pt -0.0043715 -0.00763564 14.90278466 +Pt 2.82434413 -0.01907034 14.92009546 +Pt 5.62172516 -0.05762538 14.91047996 +Pt 1.40032308 2.39800505 14.91020488 +Pt 4.21032029 2.37288828 14.85714653 +Pt 7.05863964 2.37876193 15.10058143 +Pt 2.81176271 4.85767638 14.98267062 +Pt 5.65383567 4.92146537 15.02344093 +Pt 8.47250363 4.86589379 14.90619201 +O 3.06886701 4.70581322 17.12955473 +C 4.22166582 4.81746568 17.66281712 +C 5.48384506 4.83634654 17.02299226 +H 4.20776658 4.87381728 18.76001965 +H 6.29229208 5.28089407 17.6059653 +O 7.15179738 1.66364806 17.9674668 +C 6.79462182 2.37040885 17.08650387 +H 6.09272713 3.39193681 17.26102049 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 68, +label = "[Pt]CCC=[Pt] + vacantX <=> [Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.98427e-09,'m^2/(molecule*s)'), n=0.63881, Ea=(95.2286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03624, dn = +|- 0.00458658, dEa = +|- 0.0288862 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0068577 1.60278769 12.62832761 +Pt 2.79039042 1.6426446 12.69778809 +Pt 5.67469351 1.62507207 12.64845092 +Pt 1.41425648 4.04311167 12.60155056 +Pt 4.26279114 4.0604129 12.5876896 +Pt 7.0877565 4.08446747 12.56653002 +Pt 2.82292738 6.51682111 12.61099297 +Pt 5.67115848 6.53903998 12.62240762 +Pt 8.52583102 6.57546375 12.61145005 +Pt 0.02485896 -0.22125533 14.9777155 +Pt 2.91395795 -0.08280842 14.96284485 +Pt 5.77521508 -0.01775485 15.18669844 +Pt 1.40157311 2.28261576 15.16151302 +Pt 4.27332322 2.37721619 14.95632295 +Pt 7.08427494 2.49521808 14.92229954 +Pt 2.83852163 4.74161813 14.87460431 +Pt 5.70053787 4.84067751 14.91622649 +Pt 8.54481463 4.93498806 14.85128418 +C 7.69242804 1.19624322 17.44462105 +C 8.19219603 2.39100271 16.63990025 +C 7.31954515 -0.01307646 16.60885035 +H 8.43187237 0.87939383 18.19701019 +H 6.81371741 1.54281724 18.0103924 +H 8.20844713 3.31408086 17.21774422 +H 9.76332106 2.27539502 16.77661851 +H 7.18755985 -0.91215133 17.21569681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 69, +label = "CC[Pt] + CC(=O)[Pt] <=> CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.93123e-17,'m^2/(molecule*s)'), n=1.45253, Ea=(159.05,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00885, dn = +|- 0.00113562, dEa = +|- 0.0071521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.003723 1.64064251 12.59346618 +Pt 2.82652208 1.64223833 12.58190175 +Pt 5.66108407 1.64073961 12.59315881 +Pt 1.40933866 4.09385138 12.58353117 +Pt 4.262831 4.10473452 12.63996835 +Pt 7.04776007 4.10723446 12.65480968 +Pt 2.83302691 6.54609643 12.60250109 +Pt 5.65421203 6.52670092 12.64267235 +Pt 8.48936262 6.54105775 12.59292944 +Pt -0.01615853 0.02837086 14.95993197 +Pt 2.83336626 0.02759501 14.90540445 +Pt 5.65344277 0.01262588 14.91728482 +Pt 1.40814028 2.46295243 14.92118808 +Pt 4.23065479 2.449573 14.90702117 +Pt 7.08312095 2.444281 14.92709416 +Pt 2.80461416 4.90931959 14.91370566 +Pt 5.65636138 4.91941464 15.18499139 +Pt 8.50643721 4.91373509 14.92621606 +C 5.05426541 4.00997805 18.06331372 +C 5.72071185 4.99318443 17.14177547 +H 5.6510087 3.08904812 18.04248905 +H 4.04332985 3.74447001 17.75301626 +H 5.05018049 4.37343332 19.09746417 +H 6.6355331 5.43978209 17.54445112 +H 4.97966317 6.22363981 17.37454222 +O 1.04534176 0.73414244 18.23789371 +C -1.15377478 -0.31508821 18.35105108 +C 0.27641079 -0.12877798 17.91951835 +H -1.64034709 -1.11862818 17.80258678 +H -1.14199703 -0.54408757 19.42276667 +H -1.69570093 0.61928232 18.1943522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 70, +label = "CCC[Pt] + O=CO[Pt] <=> CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24349e-17,'m^2/(molecule*s)'), n=1.82668, Ea=(144.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03788, dn = +|- 0.00478987, dEa = +|- 0.0301665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00938235 1.61487388 12.5978028 +Pt 2.83695036 1.62422307 12.57478982 +Pt 5.67271376 1.62750876 12.58487867 +Pt 1.41909159 4.08058058 12.57442683 +Pt 4.26873752 4.08770385 12.62166258 +Pt 7.06151136 4.09723617 12.64886001 +Pt 2.8501187 6.53742175 12.60444044 +Pt 5.66144438 6.5046921 12.65390585 +Pt 8.50289485 6.52615847 12.58074303 +Pt 0.01742544 0.02699846 14.9541235 +Pt 2.88574138 -0.00518698 14.89086304 +Pt 5.6777181 -0.01439381 14.90823478 +Pt 1.46031611 2.45677677 14.90560752 +Pt 4.26277887 2.42381113 14.89310432 +Pt 7.11122558 2.43914327 14.90576637 +Pt 2.84743214 4.87839613 14.89525257 +Pt 5.73148366 4.84787772 15.17024905 +Pt 8.55386599 4.89084802 14.92806197 +C 4.93174793 3.93455055 18.06298469 +C 5.64608627 2.6280975 18.45737897 +C 5.73885492 4.84606883 17.18010559 +H 3.95134111 3.71842411 17.6283664 +H 4.7448023 4.50736 18.98668525 +H 5.82186959 2.00227522 17.57860448 +H 5.02607228 2.06130817 19.1558693 +H 6.60814685 2.83452579 18.93392264 +H 6.73724724 5.04909327 17.58436724 +H 5.09230679 6.08202682 17.20946953 +O 0.25477184 -0.21024285 17.25129326 +O 1.70561017 0.45720218 18.86701605 +C 0.85868591 0.71079013 18.03857697 +H 0.47076936 1.72358901 17.83448256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 71, +label = "C=C=C[Pt] + O=CC=[Pt] <=> C=C=C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.47057e-11,'m^2/(molecule*s)'), n=0.603286, Ea=(106.292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01256, dn = +|- 0.0016078, dEa = +|- 0.0101259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01074147 1.65551559 12.6174697 +Pt 2.84492375 1.6588135 12.61669477 +Pt 5.66260595 1.62860648 12.6269412 +Pt 1.41638487 4.09751479 12.59156942 +Pt 4.25202461 4.10219485 12.61558923 +Pt 7.07100625 4.09786733 12.61548973 +Pt 2.80858597 6.55874879 12.63810061 +Pt 5.66203862 6.51734534 12.62229491 +Pt 8.51446792 6.55802115 12.63258703 +Pt 0.01237969 0.02809283 14.91994105 +Pt 2.80900671 0.03250694 14.90863872 +Pt 5.65914561 -0.01455811 15.13128673 +Pt 1.41502087 2.47372721 14.9285707 +Pt 4.22291223 2.45868502 14.98701491 +Pt 7.1073805 2.4433291 14.98560557 +Pt 2.82423578 4.9082278 14.91766599 +Pt 5.66230236 5.02514337 15.08620065 +Pt 8.49762008 4.90490113 14.90801451 +C 5.75893336 4.65824442 18.19536499 +C 5.70056132 4.15572269 16.95554597 +C 5.66854086 2.85209489 16.39086925 +H 5.77922965 3.99063101 19.0528946 +H 5.79652543 5.72117679 18.39200757 +H 5.65880756 1.80893636 17.09716478 +O 4.52595173 -0.63516806 18.91032685 +C 4.45744753 0.05858353 17.90362863 +C 5.66915277 0.31112304 17.09209415 +H 3.5039614 0.49974831 17.5524083 +H 6.61689182 0.13762955 17.60840585 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 72, +label = "NC=[Pt] + vacantX <=> [Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23484e-14,'m^2/(molecule*s)'), n=1.85484, Ea=(69.4754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02879, dn = +|- 0.00365703, dEa = +|- 0.0230319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {7,D} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 {3,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {7,S} +7 *5 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01009011 1.6317128 12.58852971 +Pt 2.82048372 1.6288178 12.58410371 +Pt 5.65161655 1.63213152 12.59486217 +Pt 1.39678972 4.08664731 12.60304512 +Pt 4.25260883 4.09286665 12.63274524 +Pt 7.06099745 4.09684906 12.64935829 +Pt 2.82050618 6.53474362 12.60130353 +Pt 5.65059159 6.51389685 12.63695911 +Pt 8.4838394 6.52299776 12.61446934 +Pt -0.02822391 0.00847623 14.92127265 +Pt 2.8142479 0.00805866 14.91253268 +Pt 5.63967982 -0.00262458 14.92597464 +Pt 1.39378542 2.44911176 14.91931287 +Pt 4.21642862 2.43768708 14.91991136 +Pt 7.0603905 2.43824349 14.91235175 +Pt 2.79488906 4.89636392 14.92269741 +Pt 5.62168249 4.90316136 15.1398718 +Pt 8.48993933 4.90053483 15.04434659 +N 6.7997805 4.88434122 17.77447543 +C 5.70766568 4.9031621 17.12927742 +H 6.73090011 4.88915127 18.79462233 +H 8.12521132 4.88298155 16.60237823 +H 4.72659677 4.92133183 17.61827544 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 73, +label = "C=C=C[Pt] + CN=[Pt] <=> C=C=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.607e-13,'m^2/(molecule*s)'), n=1.4284, Ea=(175.676,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01088, dn = +|- 0.0013939, dEa = +|- 0.00877876 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00904514 1.64119728 12.61402002 +Pt 2.82845604 1.65889447 12.67342745 +Pt 5.6172835 1.64086477 12.60095629 +Pt 1.41560143 4.0397566 12.67090474 +Pt 4.22979088 4.0718071 12.62296352 +Pt 7.06489712 4.09260463 12.57199038 +Pt 2.86389859 6.54639574 12.64227724 +Pt 5.64499209 6.55277114 12.58978519 +Pt 8.50750858 6.52010203 12.54899163 +Pt -0.05945148 0.00386867 15.05341964 +Pt 2.86461722 -0.06015472 14.85725455 +Pt 5.61540716 -0.04310103 14.88648882 +Pt 1.35599453 2.40173325 15.13261611 +Pt 4.12969219 2.46201276 15.12828397 +Pt 6.96147953 2.5038176 14.84695061 +Pt 2.78055436 4.91624468 14.94498999 +Pt 5.6163199 4.95129726 14.87679065 +Pt 8.46507859 4.90289176 14.91137277 +C 4.17936695 2.57799707 17.29370178 +C 5.56740635 2.5504421 17.16681645 +C 6.80622187 2.42993425 16.9099762 +H 3.71870935 1.67549103 17.68087555 +H 3.70754503 3.49994714 17.62786559 +H 7.9695885 1.85240074 17.04765859 +N 9.05108414 1.1810413 16.63554334 +C 9.80080295 0.57291001 17.73168448 +H 10.69979583 0.03675671 17.4070649 +H 10.0741221 1.35248025 18.45248816 +H 9.1450262 -0.14411249 18.2396813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 74, +label = "CC(O)[Pt] + O=C=C=[Pt] <=> CC(O)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56991e-14,'m^2/(molecule*s)'), n=1.67773, Ea=(179.675,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01416, dn = +|- 0.00181205, dEa = +|- 0.0114123 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0308691 1.62063819 12.68338781 +Pt 2.80207932 1.63462658 12.62553449 +Pt 5.6895777 1.63086506 12.66993395 +Pt 1.40774735 4.04794367 12.60782871 +Pt 4.23738809 4.06315901 12.5804783 +Pt 7.07846647 4.03871375 12.62399034 +Pt 2.83912034 6.52668669 12.62497797 +Pt 5.64643381 6.52707872 12.5967401 +Pt 8.49242252 6.52903217 12.56692663 +Pt -0.01917168 -0.17709946 15.0268517 +Pt 2.85219435 -0.06132633 14.90803653 +Pt 5.61459588 -0.06258159 14.93263215 +Pt 1.44500705 2.4291896 15.03717768 +Pt 4.23118122 2.40319181 14.91319407 +Pt 6.9715743 2.42699035 15.37997613 +Pt 2.79610671 4.84237731 14.91584147 +Pt 5.64287153 4.83976754 14.86560354 +Pt 8.47457557 4.90086406 14.90175677 +O 6.94794049 4.17906821 17.81136329 +C 6.17809785 2.00331957 18.3616628 +C 6.97606801 2.88216792 17.43357761 +H 5.12030752 2.24543021 18.22159529 +H 6.45116876 2.2116109 19.39982401 +H 6.32514469 0.94805817 18.14971443 +H 8.23876305 2.50570789 17.51785483 +H 7.2980541 4.75653542 17.09190766 +O 8.81406893 -0.13747361 17.98894622 +C 8.72443397 0.415505 16.92944958 +C 8.69217772 1.79998026 16.43343007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 75, +label = "OCO[Pt] + ON=[Pt] <=> ON[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.20243e-11,'m^2/(molecule*s)'), n=1.05788, Ea=(89.901,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00636, dn = +|- 0.000816348, dEa = +|- 0.00514134 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01683346 1.60259465 12.69802087 +Pt 2.86677069 1.62128087 12.57661474 +Pt 5.71408174 1.62351804 12.60631418 +Pt 1.45465218 4.06870373 12.57244074 +Pt 4.29284023 4.07394917 12.57901662 +Pt 7.12951884 4.05488945 12.59375168 +Pt 2.88718675 6.52606292 12.61502373 +Pt 5.67557527 6.54784212 12.64118082 +Pt 8.52718952 6.52101537 12.55944397 +Pt 0.17806642 -0.04090872 15.10174633 +Pt 2.97857028 -0.0272813 14.90955367 +Pt 5.73515516 -0.05467502 14.87246841 +Pt 1.54219683 2.44964531 14.91114958 +Pt 4.31840923 2.42340465 14.89108794 +Pt 7.16633356 2.42102816 15.02120639 +Pt 2.91949103 4.85592394 14.89855841 +Pt 5.7789256 4.85135631 14.88303382 +Pt 8.60907686 4.8873061 14.9049786 +O 6.87363007 1.78825094 19.16413091 +O 7.0273579 2.65946002 17.06168324 +C 6.53489445 1.60318577 17.79376932 +H 5.44072086 1.47967451 17.69747529 +H 6.99921655 0.63789557 17.48226506 +H 7.27259612 2.66946084 19.22258294 +O 0.99881274 0.43639502 17.69432499 +N 0.08319056 -0.27234384 16.99158691 +H 0.78537202 0.26510163 18.63381162 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 76, +label = "O=C(O)O[Pt] + [Pt]C#N <=> OC(=O)OC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94019e-12,'m^2/(molecule*s)'), n=1.13922, Ea=(108.528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00403, dn = +|- 0.00051863, dEa = +|- 0.00326632 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,T} +8 *2 C u0 p0 c0 {7,T} {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 *2 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02677999 1.65703951 12.58096408 +Pt 2.83523584 1.63073966 12.62368607 +Pt 5.68514449 1.66765807 12.57136529 +Pt 1.39782366 4.12850987 12.63945935 +Pt 4.26560425 4.11858183 12.5761025 +Pt 7.09451615 4.12606378 12.63018893 +Pt 2.86215698 6.56520009 12.57554957 +Pt 5.69703511 6.53900656 12.66359155 +Pt 8.51656728 6.56481557 12.60775018 +Pt 0.05652784 0.08521768 14.91427885 +Pt 2.91366998 0.19827791 14.98249405 +Pt 5.77100616 0.08657504 14.87720938 +Pt 1.47461852 2.54279973 14.9396881 +Pt 4.31805777 2.53299708 14.88421955 +Pt 7.15633901 2.48566837 14.89337038 +Pt 2.90252785 4.9788656 14.89775369 +Pt 5.69318222 4.94434647 15.00810261 +Pt 8.60616717 4.95382978 15.03453333 +O 5.80307736 3.50973831 19.06140346 +O 7.51358245 4.38767448 17.96310793 +O 5.37371005 4.54252515 17.12906776 +C 6.27258348 4.18880391 17.98437447 +H 4.85280608 3.35608393 18.92699487 +N 7.47627085 6.92122817 17.05910095 +C 7.89092425 5.86900223 16.6123346 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 77, +label = "CC(=O)[Pt] + O=C=C[Pt] <=> CC(=O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4276e-11,'m^2/(molecule*s)'), n=1.11495, Ea=(130.095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01925, dn = +|- 0.00245618, dEa = +|- 0.015469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01254796 1.65640966 12.64061361 +Pt 2.83850961 1.6481029 12.60083131 +Pt 5.69558135 1.65186103 12.61897112 +Pt 1.43279082 4.0825789 12.62261985 +Pt 4.25867882 4.09721572 12.59256107 +Pt 7.08958902 4.05736302 12.66144249 +Pt 2.85717011 6.55012313 12.60700931 +Pt 5.65249991 6.55446439 12.62345567 +Pt 8.50039947 6.53551757 12.56477718 +Pt 0.0416833 0.03509818 15.00757426 +Pt 2.89378791 0.00134622 14.89914656 +Pt 5.66194408 -0.00245801 14.89407407 +Pt 1.52642106 2.50993363 15.04089988 +Pt 4.28683483 2.47861761 14.90031483 +Pt 7.09589559 2.47832407 15.17218719 +Pt 2.87220418 4.93897166 14.93522897 +Pt 5.69034511 4.93556583 14.92088656 +Pt 8.54288258 4.94476441 14.92440345 +O 7.64035742 3.69633137 17.83711445 +C 5.86905028 2.08903237 18.11839188 +C 7.08578014 2.69398316 17.45138636 +H 5.53208352 1.17280565 17.63823153 +H 6.12432375 1.89450591 19.16430494 +H 5.06519811 2.82896122 18.09329404 +O 10.26840672 1.89652759 17.871262 +C 8.17793176 1.3498843 16.72484086 +C 9.5538871 1.85613218 16.90478076 +H 7.83395085 0.58639281 17.42900507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 78, +label = "O=C(O)[Pt] + O[Pt] <=> O=C(O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.03725e-18,'m^2/(molecule*s)'), n=2.01415, Ea=(61.4544,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00728, dn = +|- 0.000935059, dEa = +|- 0.00588898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {7,S} +5 O u0 p2 c0 {6,D} +6 *2 C u0 p0 c0 {4,S} {5,D} {8,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00766167 1.62575718 12.65040113 +Pt 2.83493364 1.66005589 12.59463797 +Pt 5.66252396 1.6667073 12.59861909 +Pt 1.40794265 4.09945868 12.56647672 +Pt 4.26221728 4.1187654 12.61277913 +Pt 7.06347932 4.11768049 12.61723675 +Pt 2.83461077 6.56626767 12.59945405 +Pt 5.66585913 6.55452182 12.61194717 +Pt 8.49712843 6.56286495 12.5786304 +Pt -0.01066375 0.10368545 14.97512656 +Pt 2.86187198 0.08653591 14.89772504 +Pt 5.65225209 0.07131542 14.90720552 +Pt 1.42101283 2.53819183 14.92094337 +Pt 4.25029741 2.52998879 14.93045049 +Pt 7.05823372 2.55284434 14.94079191 +Pt 2.8049052 4.94058927 14.8782762 +Pt 5.64973061 4.98857924 15.08055551 +Pt 8.50111679 4.96374748 14.89834272 +O 5.04955197 4.66958257 17.89986 +O 6.76960114 6.12892457 17.43400471 +C 5.69611406 5.61568962 17.12002048 +H 5.62362147 4.5176076 18.67133435 +O 4.46322992 6.87842935 17.04046772 +H 3.63782863 6.42443918 17.29090669 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 79, +label = "[Pt]CCC=[Pt] + O=C=C[Pt] <=> [Pt]CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31309e-06,'m^2/(molecule*s)'), n=-0.355277, Ea=(150.655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02597, dn = +|- 0.00330381, dEa = +|- 0.0208073 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01651971 1.63347778 12.6145708 +Pt 2.83667183 1.6275187 12.58604546 +Pt 5.68894695 1.61948622 12.66214965 +Pt 1.42334254 4.08616642 12.60620098 +Pt 4.26954954 4.07065162 12.60681058 +Pt 7.06093767 4.08797002 12.64046562 +Pt 2.83082761 6.51924409 12.63036521 +Pt 5.66297347 6.5317307 12.64661352 +Pt 8.52493976 6.56088243 12.63965377 +Pt -0.02081391 0.04080209 14.98680176 +Pt 2.84500573 -0.00964877 14.9346824 +Pt 5.69387798 -0.05322028 15.15100793 +Pt 1.39633864 2.40200209 14.8998042 +Pt 4.25218419 2.374778 14.91502519 +Pt 7.06716769 2.54080013 15.11183998 +Pt 2.79634793 4.74968298 14.92955944 +Pt 5.62625432 4.9409843 15.10700693 +Pt 8.46710596 4.90502994 14.90932544 +C 7.27498639 0.99726641 17.68483264 +C 7.0979151 2.44319172 17.20970277 +C 7.16867682 0.03289938 16.53954928 +H 8.25316681 0.84767244 18.15938615 +H 6.51104942 0.74433076 18.43389346 +H 7.9004442 3.09863549 17.54711732 +H 6.14171097 2.83943889 17.53239275 +H 7.26940974 -1.13332828 16.98708564 +O 5.49372952 5.21617636 17.98847063 +C 3.39337947 4.84404375 16.82881409 +C 4.85666549 5.01445785 16.97871465 +H 2.85704062 4.33482943 17.63520617 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 80, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39888e-06,'m^2/(molecule*s)'), n=-0.334781, Ea=(131.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01566, dn = +|- 0.00200233, dEa = +|- 0.0126106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01503569 1.62121819 12.63212185 +Pt 2.83897314 1.62429666 12.57797895 +Pt 5.68812682 1.62130297 12.6447158 +Pt 1.40489017 4.07354649 12.5786043 +Pt 4.25977085 4.071248 12.57328976 +Pt 7.08428623 4.06538389 12.60129357 +Pt 2.83333664 6.52824356 12.60307723 +Pt 5.64589966 6.56105842 12.63652767 +Pt 8.52046862 6.55221054 12.65080179 +Pt 0.02843256 -0.0939228 15.02246296 +Pt 2.8410446 -0.02770821 14.94490916 +Pt 5.64969724 -0.09575784 15.04025113 +Pt 1.43304417 2.39960917 14.87856422 +Pt 4.2554525 2.40105561 14.89535231 +Pt 7.08531258 2.57230835 15.04650559 +Pt 2.84081196 4.78336262 14.8717257 +Pt 5.66800244 4.89513093 14.90369166 +Pt 8.50509811 4.89003328 14.94486 +C 5.79986452 2.9192306 17.95489718 +C 8.27192211 3.06781256 17.72439967 +C 7.09366535 2.54335277 17.25811091 +H 5.88995616 2.73308954 19.03119426 +H 4.95504266 2.33488628 17.58330131 +H 5.56363814 3.97791712 17.80646765 +H 8.29234555 3.77280893 18.55622516 +H 9.23606903 2.73541174 17.35350966 +N 7.09152816 -0.02426007 16.49413554 +H 7.09743821 -0.86214898 17.08866272 +H 7.14970908 1.2988397 16.99825768 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 81, +label = "O=CC=[Pt] + C#[Pt] <=> C$[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58303e-07,'m^2/(molecule*s)'), n=0.609395, Ea=(171.1,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02124, dn = +|- 0.00270828, dEa = +|- 0.0170567 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,S} {9,T} +8 *4 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00393444 1.63669648 12.58320963 +Pt 2.85912641 1.65519174 12.63010416 +Pt 5.63776294 1.62083583 12.62813545 +Pt 1.40350591 4.11110816 12.69430656 +Pt 4.22106063 4.07957549 12.61767463 +Pt 7.08710234 4.08033495 12.57965189 +Pt 2.81669092 6.51967877 12.62501274 +Pt 5.65720172 6.55617012 12.57186247 +Pt 8.47873443 6.50644366 12.63539635 +Pt -0.03138506 -0.00409532 14.91354619 +Pt 2.80553502 0.01983138 14.91918809 +Pt 5.60849242 -0.05782821 14.93909602 +Pt 1.3944998 2.39106424 14.92591008 +Pt 4.20830372 2.41966428 15.12211403 +Pt 7.05492824 2.36805097 14.94057073 +Pt 2.73340431 4.86133256 15.03833981 +Pt 5.59748791 4.9608745 14.85875548 +Pt 8.39182521 4.86021877 15.19323719 +O 3.09990812 4.80151745 17.19251996 +C 3.78137025 3.868831 17.72442143 +C 4.55841633 2.87285998 17.08253527 +H 3.81225242 3.89967036 18.82354612 +H 4.87199204 2.03710815 17.70890525 +C 6.80278386 3.96782052 16.08123754 +H 5.86363817 3.57737593 16.97671578 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 82, +label = "CC=C[Pt] + [Pt]C=N <=> CC=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.580148,'m^2/(molecule*s)'), n=-2.02826, Ea=(167.322,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01066, dn = +|- 0.0013661, dEa = +|- 0.00860365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0174729 1.59876732 12.62296572 +Pt 2.85106964 1.6252007 12.59325283 +Pt 5.68986645 1.62608408 12.59507854 +Pt 1.42053926 4.08868053 12.55422309 +Pt 4.28018065 4.08752422 12.59794039 +Pt 7.0732445 4.0840622 12.63500947 +Pt 2.87038663 6.54804262 12.62095651 +Pt 5.68468204 6.52541043 12.6277696 +Pt 8.49245891 6.55989969 12.65076126 +Pt 0.08317728 -0.08443296 15.12127065 +Pt 2.97402785 0.01812125 14.98894687 +Pt 5.75644605 -0.01646342 14.94193335 +Pt 1.44062912 2.47138886 14.87673787 +Pt 4.30665791 2.4449345 14.8957989 +Pt 7.13182039 2.41230662 14.93289195 +Pt 2.8299138 4.87195262 14.86718976 +Pt 5.66506397 4.850335 15.06762729 +Pt 8.54390948 4.87102575 14.90946484 +C 3.3123903 4.56197582 18.14264117 +C 4.79631553 4.60353702 18.0920548 +C 5.63286984 5.13829208 17.14200692 +H 2.84300279 5.15923069 17.35434602 +H 2.9508464 3.53293934 18.01880669 +H 2.95159658 4.90009107 19.12143321 +H 5.29046209 4.22740842 18.99097515 +H 6.68338383 5.15180192 17.42846566 +N 6.48391113 7.55524895 16.89224003 +C 5.25296181 7.04807558 16.96674996 +H 4.6267504 7.30674872 17.82267378 +H 6.82013821 8.21060289 17.58978222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 83, +label = "[Pt]C=CC#[Pt] + OC=[Pt] <=> [Pt]C=CC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06246e-19,'m^2/(molecule*s)'), n=1.99518, Ea=(-57.3755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08932, dn = +|- 0.0110222, dEa = +|- 0.0694177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01545687 1.69312803 12.65902741 +Pt 2.80926856 1.6758061 12.60623374 +Pt 5.67892941 1.65731447 12.61832601 +Pt 1.44884824 4.08509753 12.65249392 +Pt 4.27325932 4.11660246 12.61064145 +Pt 7.09541515 4.11424751 12.61754435 +Pt 2.83434593 6.52364659 12.62736549 +Pt 5.67570251 6.54348871 12.63255897 +Pt 8.50935835 6.57566791 12.57189798 +Pt -0.00720383 0.08710664 14.89236203 +Pt 2.91748689 0.11179644 14.90606131 +Pt 5.72025146 0.06372185 14.94491935 +Pt 1.36375647 2.4803094 15.13599853 +Pt 4.25952359 2.46393124 14.91958991 +Pt 7.03284106 2.53670144 15.10346195 +Pt 2.92962151 4.98760014 15.09636741 +Pt 5.83390082 5.15788901 15.03019006 +Pt 8.63203707 5.02230746 14.868886 +C 5.29615929 4.27921176 17.00559187 +C 6.57745607 3.77964123 16.62438335 +C 4.09226731 3.8514634 16.3458178 +H 5.22245623 4.95698356 17.8576244 +H 7.40709412 4.07370323 17.26667943 +O 2.1928824 2.8582455 17.8754897 +C 1.35345798 2.35143407 17.06118604 +H 0.54590611 1.81193589 17.56803753 +H 2.99223713 3.36167788 17.29143564 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 84, +label = "OC#[Pt] + vacantX <=> [Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5859e-10,'m^2/(molecule*s)'), n=1.65083, Ea=(84.3246,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01101, dn = +|- 0.0014105, dEa = +|- 0.0088833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {3,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *4 X u0 p0 c0 {2,D} +4 *3 H u0 p0 c0 {5,S} +5 *5 X u0 p0 c0 {4,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00690351 1.64852667 12.61495204 +Pt 2.84534455 1.64293108 12.60784709 +Pt 5.66822799 1.65594507 12.63208914 +Pt 1.42904564 4.09056311 12.59082377 +Pt 4.26804842 4.08112212 12.63180883 +Pt 7.08562398 4.09106367 12.62608524 +Pt 2.84309121 6.54539124 12.58795184 +Pt 5.67097653 6.52608814 12.61493363 +Pt 8.50386215 6.54829134 12.5907387 +Pt 0.02319345 0.01419818 14.92356254 +Pt 2.8525562 0.00928499 14.92538352 +Pt 5.69283843 -0.00615574 14.90974912 +Pt 1.43337348 2.4663742 14.92554082 +Pt 4.19238175 2.4210871 15.0979895 +Pt 7.15804872 2.45121792 15.05577743 +Pt 2.84030719 4.93424309 14.90975339 +Pt 5.701154 4.97570594 15.05509751 +Pt 8.55826946 4.94162177 14.91640167 +O 5.39410531 3.11664637 17.40461533 +C 5.75213077 3.32383464 16.19509688 +H 4.35255392 2.51332844 16.88923141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 85, +label = "NN=[Pt] + O=[Pt] <=> NN=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.29567e-06,'m^2/(molecule*s)'), n=0.0671254, Ea=(122.767,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00559, dn = +|- 0.000718446, dEa = +|- 0.00452475 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *3 N u0 p1 c0 {3,S} {7,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *3 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00299007 1.64721192 12.58045875 +Pt 2.8313816 1.60998725 12.63660605 +Pt 5.65526098 1.6432985 12.57594144 +Pt 1.39350493 4.1010043 12.62750531 +Pt 4.27100452 4.10353134 12.64485155 +Pt 7.07667029 4.0998134 12.6102961 +Pt 2.82307285 6.53846673 12.58168477 +Pt 5.65916581 6.54591436 12.58899705 +Pt 8.48734387 6.53570622 12.60969009 +Pt -0.06890877 0.04452858 14.88382921 +Pt 2.78340912 0.06453163 14.97130905 +Pt 5.6470597 0.02951645 14.89652331 +Pt 1.39994889 2.45755271 14.93179837 +Pt 4.22785739 2.45585026 14.93664804 +Pt 7.04482458 2.45790769 14.89228344 +Pt 2.8108238 4.9167723 14.9357664 +Pt 5.55769162 4.91230763 14.95626037 +Pt 8.5754825 4.86897008 14.98477157 +N 8.66127966 5.81512154 17.72668867 +N 7.89045441 5.10278869 16.89135885 +H 8.19391943 6.0087241 18.60912364 +H 9.15824346 6.62238123 17.33210271 +O 6.56222907 5.98571442 16.50292672 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 86, +label = "[Pt]C=N + O=C[Pt] <=> N=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.64205e-12,'m^2/(molecule*s)'), n=1.22774, Ea=(149.687,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01535, dn = +|- 0.00196208, dEa = +|- 0.0123571 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00343172 1.63138944 12.61133329 +Pt 2.83675207 1.63740326 12.56180584 +Pt 5.68570218 1.63447905 12.59591835 +Pt 1.41054149 4.10636536 12.65618104 +Pt 4.27824443 4.09246587 12.61825894 +Pt 7.0967779 4.07220966 12.61988658 +Pt 2.85311291 6.53332254 12.59495598 +Pt 5.68012501 6.50587795 12.61831201 +Pt 8.51207709 6.52229029 12.60388054 +Pt 0.04720661 -0.01260298 14.92194845 +Pt 2.86526199 0.03292038 14.88252148 +Pt 5.72580273 0.0020288 14.90155594 +Pt 1.46526474 2.42486987 14.92004056 +Pt 4.26105611 2.42513006 14.89627446 +Pt 7.10112516 2.41026462 15.02755892 +Pt 2.93025928 4.89001094 14.93877022 +Pt 5.72790741 4.86768967 15.0667885 +Pt 8.63404839 4.90370295 14.99758937 +N 7.86313734 5.10039177 16.8507589 +C 6.62618138 4.61258194 16.95369504 +H 6.03904424 4.92225636 17.8265049 +H 8.28831667 5.64450599 17.5955792 +O 7.48994953 2.32815194 17.91300019 +C 6.64574742 2.75650048 17.13892505 +H 5.56517682 2.52014619 17.23788088 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 87, +label = "O=C(O)O[Pt] + [Pt] <=> O=C(O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.23621e-12,'m^2/(molecule*s)'), n=1.11181, Ea=(55.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01713, dn = +|- 0.00218833, dEa = +|- 0.013782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *1 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01115702 1.59160484 12.60256459 +Pt 2.84320858 1.59418532 12.61498093 +Pt 5.67731542 1.60491228 12.59022596 +Pt 1.42695113 4.05394104 12.57080016 +Pt 4.26384222 4.06309204 12.58542472 +Pt 7.08472573 4.05658755 12.59806639 +Pt 2.85406617 6.50788399 12.5862474 +Pt 5.69013512 6.51469181 12.6397574 +Pt 8.49495575 6.51503534 12.61811806 +Pt 0.03682221 -0.06865471 14.9853473 +Pt 2.91337445 -0.04001962 15.01681723 +Pt 5.73251718 -0.06437959 14.90055534 +Pt 1.43791446 2.40400562 14.90694247 +Pt 4.29394546 2.4107287 14.89949361 +Pt 7.11730634 2.38543213 14.92564166 +Pt 2.83942507 4.82386624 14.9086697 +Pt 5.70002388 4.81456974 14.96010336 +Pt 8.54092469 4.82133429 14.90384297 +O 7.12428315 6.91622924 19.26035437 +O 5.6138155 6.15536559 17.80234426 +O 7.40750204 7.43289515 17.11497492 +C 6.64722663 6.81235454 17.98400773 +H 7.95817545 7.4204286 19.23318787 +H 5.07316236 6.16093983 16.06349096 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 88, +label = "ON[Pt] + O=C[Pt] <=> O=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1937e-18,'m^2/(molecule*s)'), n=2.40227, Ea=(-7.87378,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01143, dn = +|- 0.00146381, dEa = +|- 0.00921903 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01957248 1.62438128 12.65707192 +Pt 2.82293949 1.63409436 12.58141757 +Pt 5.66694808 1.63746521 12.62003873 +Pt 1.4129304 4.08892928 12.5867588 +Pt 4.24086739 4.0879908 12.59162628 +Pt 7.07390801 4.05784434 12.62347454 +Pt 2.84233318 6.54920494 12.62979316 +Pt 5.63550827 6.55373251 12.6180696 +Pt 8.48145803 6.53681706 12.57390248 +Pt 0.01620068 -0.04749377 15.13364368 +Pt 2.8372926 -0.00188206 14.91419519 +Pt 5.63758528 -0.01513705 14.90722496 +Pt 1.41710836 2.45449018 14.90917685 +Pt 4.20964916 2.44702557 14.90969928 +Pt 7.04615575 2.47565774 15.0468313 +Pt 2.81145795 4.88809962 14.92280076 +Pt 5.65260588 4.9057545 14.90070773 +Pt 8.49793319 4.92324569 14.90805904 +O 7.39190777 3.44854786 17.87155136 +N 7.04311256 2.30104717 17.11792528 +H 6.08308582 2.13397348 17.43662479 +H 8.28537199 3.67874115 17.5538574 +O 0.4438843 -0.74297958 17.95406826 +C -0.01139708 0.00409804 17.1553797 +H -0.64450268 1.04629996 17.35584165 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 89, +label = "[Pt]C=N + O[Pt] <=> OC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12977e-12,'m^2/(molecule*s)'), n=0.956279, Ea=(33.8824,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01813, dn = +|- 0.00231474, dEa = +|- 0.0145782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,D} {7,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03608277 1.62356092 12.62546396 +Pt 2.8459795 1.62348853 12.61259047 +Pt 5.65610863 1.64019064 12.65046375 +Pt 1.40800145 4.0687318 12.57962826 +Pt 4.24606445 4.08559273 12.61032585 +Pt 7.06371569 4.08377045 12.59974205 +Pt 2.82098895 6.53550477 12.58650388 +Pt 5.64925061 6.50112906 12.64041158 +Pt 8.48622047 6.53602346 12.58701113 +Pt -0.01098403 -0.05462564 14.94646513 +Pt 2.79383314 -0.05507848 14.93775024 +Pt 5.64261627 -0.03455819 14.91882159 +Pt 1.39042075 2.41431849 14.90925604 +Pt 4.13570642 2.40857745 14.95534595 +Pt 7.13607991 2.40632084 14.99096184 +Pt 2.78118157 4.90662803 14.89659849 +Pt 5.6373007 4.84206994 15.07778793 +Pt 8.49991212 4.90979522 14.88164294 +N 6.8739582 3.11802859 16.90126902 +C 5.86107178 3.97102418 16.91168521 +H 5.66038058 4.59228069 17.78633043 +H 7.06319844 2.52994525 17.70740602 +O 4.37439253 2.89959478 17.05075093 +H 3.60803914 3.46739995 17.25715703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 90, +label = "NC#[Pt] + ON=[Pt] <=> NC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51807e-06,'m^2/(molecule*s)'), n=0.374192, Ea=(34.9787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01313, dn = +|- 0.00168084, dEa = +|- 0.0105859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *6 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02861079 1.65955182 12.61422361 +Pt 2.82323066 1.65522284 12.56112678 +Pt 5.66338129 1.62953118 12.67616858 +Pt 1.39542135 4.12296581 12.60924832 +Pt 4.24452227 4.11915569 12.60558411 +Pt 7.07099161 4.11341296 12.60110902 +Pt 2.791969 6.57651438 12.66025505 +Pt 5.64429106 6.55933268 12.59534108 +Pt 8.51139303 6.56968702 12.68512684 +Pt -0.01363684 0.03687132 14.91999005 +Pt 2.77785081 0.07751107 14.90554673 +Pt 5.61457141 -0.01698948 15.39995426 +Pt 1.42265855 2.48052991 14.89598576 +Pt 4.17511438 2.4814957 14.89190451 +Pt 7.07547726 2.52406212 15.02037685 +Pt 2.7982118 4.92038383 14.92679161 +Pt 5.57942062 5.00063243 15.02143646 +Pt 8.45734176 4.9355468 15.03555989 +N 6.85050101 4.14677497 17.57546995 +C 6.91435773 4.15387849 16.22847623 +H 7.25936148 3.39532616 18.11379021 +H 6.31754192 4.84576778 18.07591713 +O 5.46750651 0.38383455 18.17757851 +N 5.38184892 -0.43652633 17.32980741 +H 6.33804506 1.48508805 16.10287503 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 91, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.05109e-13,'m^2/(molecule*s)'), n=1.66854, Ea=(56.3918,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02215, dn = +|- 0.00282255, dEa = +|- 0.0177764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01489773 1.64027918 12.66022066 +Pt 2.83579168 1.64150566 12.58128298 +Pt 5.6816172 1.65405648 12.62106992 +Pt 1.42059 4.09504294 12.58293096 +Pt 4.25328433 4.0978002 12.59152913 +Pt 7.08707794 4.06319653 12.63316713 +Pt 2.84616269 6.55286599 12.61275026 +Pt 5.64826847 6.55783212 12.62423315 +Pt 8.49355369 6.54198629 12.56942704 +Pt 0.05643101 -0.00602187 15.00261332 +Pt 2.8830588 0.0227743 14.91205531 +Pt 5.65931899 0.0125293 14.88813722 +Pt 1.44409763 2.49339715 14.90307072 +Pt 4.24156121 2.47406313 14.90630126 +Pt 7.05267903 2.50794527 15.1554844 +Pt 2.83597899 4.90896949 14.91581949 +Pt 5.690453 4.91593086 14.9099269 +Pt 8.5233444 4.94049963 14.9180767 +O 7.76442897 3.48626247 17.84296474 +C 5.81921386 2.19475089 18.03668751 +C 7.08879489 2.44438646 17.26221207 +H 5.10844349 3.0160769 17.89015647 +H 6.05643612 2.14139838 19.10565359 +H 5.34527677 1.26446393 17.72378417 +H 7.78661185 1.36042261 17.19359856 +H 8.56198394 3.67780847 17.31140406 +N -0.03019271 0.1434992 17.05675806 +H 0.89976815 0.18564602 17.47355737 +H -0.53391291 -0.63523918 17.48114165 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 92, +label = "CCC=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36973e-13,'m^2/(molecule*s)'), n=1.43258, Ea=(109.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01879, dn = +|- 0.0023985, dEa = +|- 0.0151057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,S} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02890995 1.60744591 12.67856733 +Pt 2.82552951 1.63110651 12.57471454 +Pt 5.67418023 1.63755124 12.63598714 +Pt 1.40341199 4.08163191 12.57926533 +Pt 4.24263747 4.0832805 12.58746032 +Pt 7.07628922 4.05363777 12.62692968 +Pt 2.84646159 6.54594525 12.64319615 +Pt 5.63788549 6.5567757 12.62353698 +Pt 8.48925169 6.53521412 12.57597391 +Pt -0.02367995 -0.05415474 15.19814386 +Pt 2.83796787 0.00807551 14.9248647 +Pt 5.62239717 -0.00802881 14.91632693 +Pt 1.41578146 2.44188081 14.88189954 +Pt 4.20548509 2.44781811 14.91415291 +Pt 7.04050281 2.50076765 15.10619585 +Pt 2.79659927 4.87375176 14.90395237 +Pt 5.64357209 4.91523399 14.88330154 +Pt 8.49122512 4.9364257 14.91708978 +C 8.19384016 2.34409806 17.845961 +C 8.11149592 2.45639253 19.35531931 +C 7.06683286 2.64620895 17.04031108 +H 9.16544284 2.61903727 17.41876529 +H 8.37037276 1.08834029 17.49458309 +H 7.15173667 2.0950329 19.73193233 +H 8.22534237 3.49955658 19.66346546 +H 8.91182088 1.88193867 19.82835866 +H 6.1121318 2.82224255 17.53917351 +O 1.24142334 -0.64980578 17.78094447 +C -1.08350473 -0.86495244 18.01296382 +C 0.0595198 -0.26819604 17.22853945 +H -2.03138005 -0.39588938 17.7473075 +H -1.15175957 -1.93475157 17.78223713 +H -0.89779705 -0.756078 19.0872217 +H 1.97498785 -0.39083092 17.17436585 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 93, +label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03891e-12,'m^2/(molecule*s)'), n=1.58443, Ea=(85.5071,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01479, dn = +|- 0.00189214, dEa = +|- 0.0119166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *2 N u0 p1 c0 {6,S} {8,S} {9,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *1 X u0 p0 c0 {7,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} {11,vdW} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00150542 1.61986008 12.577952 +Pt 2.82343656 1.59828652 12.61633861 +Pt 5.65819222 1.62025016 12.58855528 +Pt 1.41030499 4.07244546 12.57598761 +Pt 4.25658107 4.08268482 12.62100023 +Pt 7.05383788 4.08146493 12.63792729 +Pt 2.83167181 6.52250609 12.58120708 +Pt 5.67979791 6.5183171 12.6653831 +Pt 8.47497485 6.52808595 12.62428914 +Pt -0.02550148 -0.02149825 14.90060015 +Pt 2.84287482 -0.01035537 15.07666284 +Pt 5.67745683 -0.03352763 14.89776115 +Pt 1.39578214 2.43540705 14.91192861 +Pt 4.23444616 2.41695786 14.90201482 +Pt 7.08208225 2.40015799 14.91497294 +Pt 2.797812 4.87051021 14.9170623 +Pt 5.62213071 4.83385076 15.06297688 +Pt 8.50706815 4.85331914 14.91521229 +O 6.02293209 3.86300508 17.88074402 +N 5.61449693 5.01278317 17.13051692 +H 4.64682075 5.12772773 17.44511498 +H 6.38231176 6.18573536 17.33747506 +H 6.88651524 3.62607262 17.49164854 +O 4.9829006 -0.3069037 18.32426401 +C 2.75033918 -0.05053397 17.20638232 +C 3.96842821 -0.12320283 17.78788966 +H 2.13957054 0.76464931 17.59716435 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 94, +label = "[Pt]C=CC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.63572e-21,'m^2/(molecule*s)'), n=2.41144, Ea=(44.3167,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03733, dn = +|- 0.0047221, dEa = +|- 0.0297397 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01461051 1.64614366 12.62482998 +Pt 2.83304756 1.61880576 12.59946085 +Pt 5.68060165 1.66599835 12.62744728 +Pt 1.44122076 4.09643522 12.57313478 +Pt 4.28374557 4.09356985 12.63281362 +Pt 7.09212242 4.10184674 12.63541723 +Pt 2.86051331 6.54996974 12.57305583 +Pt 5.70666742 6.52428029 12.71021765 +Pt 8.49506469 6.56762328 12.61922278 +Pt 0.03844831 0.01812802 14.94404325 +Pt 2.85630248 0.00345152 15.16359957 +Pt 5.75800106 0.01881883 14.88209342 +Pt 1.43174862 2.48145236 14.88636189 +Pt 4.21660139 2.44854929 14.92832949 +Pt 7.18698957 2.53413726 15.09411248 +Pt 2.89210544 4.95599341 14.90697646 +Pt 5.75830159 4.89925922 15.16880033 +Pt 8.61674253 4.96300509 14.88699815 +C 5.54073436 2.86358664 17.5092513 +C 6.4617747 3.67520734 16.71104961 +C 4.5067295 2.35212541 16.80535852 +H 5.7217549 2.68631333 18.56583636 +H 7.23589592 4.16624524 17.30350899 +C 3.06080042 0.22950511 17.15124707 +H 3.68519571 -0.51201421 17.65336224 +H 2.13734541 0.47524206 17.68065885 +H 3.71872137 1.30461838 17.28950239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 95, +label = "CC(O)=[Pt] + C=[Pt] <=> C[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16534e-05,'m^2/(molecule*s)'), n=-0.460006, Ea=(138.18,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01373, dn = +|- 0.00175747, dEa = +|- 0.0110685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,S} {11,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02210653 1.64728091 12.63268503 +Pt 2.82375895 1.63909671 12.57478168 +Pt 5.67796115 1.65420609 12.6341747 +Pt 1.3949548 4.09637062 12.62466492 +Pt 4.24248145 4.08488873 12.57962956 +Pt 7.09967908 4.07057653 12.68215244 +Pt 2.82149139 6.54048846 12.58847662 +Pt 5.65758025 6.53860697 12.57162438 +Pt 8.48305986 6.51960527 12.61775211 +Pt -0.00585566 -0.02757457 14.89697352 +Pt 2.78659562 0.02501781 14.90398316 +Pt 5.62907531 -0.00524126 14.90480433 +Pt 1.41349596 2.4402936 14.91001298 +Pt 4.19739246 2.44797742 14.9217241 +Pt 7.03593412 2.39953959 15.13861697 +Pt 2.83665829 4.89433375 14.90685163 +Pt 5.62755865 4.91276833 14.88505433 +Pt 8.4659743 4.93287988 15.07596634 +O 7.49247943 1.26467745 17.71308182 +C 6.75568694 3.52545122 17.88272516 +C 7.03331001 2.36360725 17.08658329 +H 5.9388795 4.15246507 17.53114615 +H 6.78108618 3.39496685 18.96844026 +H 7.72811638 4.31753428 17.54095945 +H 7.45892957 1.38331356 18.6809276 +C 8.72432081 5.19142204 17.02769263 +H 8.43480021 6.14885899 17.46570462 +H 9.6097016 4.74537402 17.48781524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 96, +label = "O=CC#[Pt] + N#[Pt] <=> N=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0156e-13,'m^2/(molecule*s)'), n=1.69341, Ea=(115.386,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03753, dn = +|- 0.0047467, dEa = +|- 0.0298946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01525641 1.63488363 12.60805949 +Pt 2.86386109 1.65168382 12.62325678 +Pt 5.66993522 1.64454846 12.59929194 +Pt 1.43038646 4.0991372 12.57846251 +Pt 4.26787091 4.10147 12.62380133 +Pt 7.08498289 4.10118249 12.61998429 +Pt 2.84705197 6.55868918 12.61973956 +Pt 5.65020814 6.5398454 12.67359905 +Pt 8.51671372 6.56501252 12.62511242 +Pt 0.07973676 -0.0089459 15.10113027 +Pt 2.82751083 0.01224039 14.94485048 +Pt 5.59979155 -0.02053881 15.01792355 +Pt 1.46087215 2.48639747 14.89962123 +Pt 4.20073931 2.44303471 15.03585227 +Pt 7.15672539 2.53308078 14.91743497 +Pt 2.82125505 4.91304648 14.90391007 +Pt 5.6742243 4.99715985 15.11602738 +Pt 8.54047117 4.94857919 14.90256731 +O 5.84867868 3.10821875 18.61226039 +C 5.9312692 2.73024299 17.48509017 +C 5.66753975 3.25273172 16.13877491 +H 6.53367975 1.50016408 17.1119615 +N 7.01563203 0.85465453 16.11028408 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 97, +label = "NC=[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.5059e-15,'m^2/(molecule*s)'), n=2.52782, Ea=(110.57,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01135, dn = +|- 0.00145344, dEa = +|- 0.00915376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02265243 1.66461343 12.59441296 +Pt 2.82554049 1.64594209 12.57068117 +Pt 5.6705993 1.65828545 12.63695422 +Pt 1.39799034 4.10071706 12.58192865 +Pt 4.25419221 4.11011987 12.63878947 +Pt 7.04230536 4.08132371 12.71469883 +Pt 2.81089163 6.54793854 12.57861051 +Pt 5.66312826 6.52282334 12.60527142 +Pt 8.4758406 6.54414413 12.58391467 +Pt -0.03092091 0.02614308 14.83388942 +Pt 2.80348315 0.04533498 14.91347204 +Pt 5.60720984 0.00263117 14.90727411 +Pt 1.4052878 2.48313887 14.89625755 +Pt 4.18222839 2.47151302 14.90775357 +Pt 7.054924 2.49464026 15.08544503 +Pt 2.77446608 4.92954985 14.91356826 +Pt 5.60636375 4.96008003 15.16762457 +Pt 8.48197704 4.94881426 14.93106114 +N 5.79799095 4.32038312 17.99355407 +C 5.397108 5.16630069 17.10835353 +H 5.59585838 4.52960773 18.96812877 +H 6.37143434 3.25873267 17.60317571 +H 4.88551354 6.07092199 17.44724396 +O 8.11420737 1.86623862 17.68369098 +N 6.957549 2.28269175 17.01111758 +H 8.14322296 2.38277536 18.51281856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 98, +label = "C=C(C)[Pt] + [Pt] <=> C=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000834841,'m^2/(molecule*s)'), n=-1.17265, Ea=(64.0497,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00877, dn = +|- 0.00112447, dEa = +|- 0.00708186 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02081857 1.64881255 12.62584553 +Pt 2.82633307 1.64156407 12.57356143 +Pt 5.67103865 1.65224695 12.62746091 +Pt 1.40410924 4.10487352 12.58893022 +Pt 4.23753975 4.10360017 12.58974579 +Pt 7.06520667 4.05795565 12.67371672 +Pt 2.82486451 6.55684989 12.59842646 +Pt 5.64775445 6.55328155 12.59591313 +Pt 8.47746711 6.54289043 12.58495276 +Pt -0.01688569 0.02444551 14.96307042 +Pt 2.80779363 0.03873771 14.92611504 +Pt 5.61639623 0.01013646 14.90472062 +Pt 1.43634007 2.49337019 14.88254491 +Pt 4.21457648 2.48806239 14.88851967 +Pt 7.08096461 2.54285502 15.15292525 +Pt 2.81292735 4.94123826 14.92285462 +Pt 5.6274483 4.96952227 14.92099557 +Pt 8.48662269 4.96751837 14.93117897 +C 5.81424573 2.50523655 17.9608407 +C 8.312096 2.56220138 17.97471745 +C 7.16112861 2.45233555 17.2883979 +H 5.94113737 2.49592735 19.0479305 +H 5.19042524 1.65526937 17.67472772 +H 5.27583088 3.41400467 17.67953403 +H 8.27930914 2.74225529 19.04661602 +H 9.29051458 2.4706076 17.5186696 +H 7.44354277 1.33490818 16.31865734 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 99, +label = "OC[Pt] + O=CC=[Pt] <=> OC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77476e-09,'m^2/(molecule*s)'), n=0.461217, Ea=(117.635,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00676, dn = +|- 0.000868431, dEa = +|- 0.00546936 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00377744 1.6285532 12.57454268 +Pt 2.824366 1.62763858 12.57969502 +Pt 5.65999263 1.62631341 12.5785712 +Pt 1.4340557 4.09372205 12.63510669 +Pt 4.23575585 4.10019085 12.66841868 +Pt 7.05096449 4.08536764 12.62763267 +Pt 2.82862565 6.51132 12.62934059 +Pt 5.6571124 6.51043351 12.62899173 +Pt 8.48900347 6.52845782 12.59020324 +Pt -0.00500237 0.00794395 14.91031554 +Pt 2.82982709 -0.00941786 14.91009685 +Pt 5.64845104 -0.00627931 14.90865773 +Pt 1.39385866 2.41105332 14.90831725 +Pt 4.25195174 2.40349442 14.89179662 +Pt 7.07807794 2.417955 14.91741316 +Pt 2.82515923 4.87008404 15.11460167 +Pt 5.67306244 4.87982347 15.13272034 +Pt 8.46650281 4.88380964 14.90941514 +O 6.145235 5.92127464 17.8709417 +C 5.59485873 4.8695122 17.18830284 +H 5.9592752 3.93838481 17.62872453 +H 4.41435278 4.85747651 17.29854127 +H 5.91761756 6.75704191 17.42209311 +O 1.65375335 3.80714213 18.77524092 +C 2.46140964 3.69147989 17.86476316 +C 2.83420566 4.88824297 17.06285842 +H 2.9120392 2.72145893 17.58290634 +H 2.6909255 5.8417311 17.57900717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 100, +label = "[Pt]C=N + ON[Pt] <=> ON=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.86123e-15,'m^2/(molecule*s)'), n=1.71557, Ea=(107.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02882, dn = +|- 0.00366068, dEa = +|- 0.0230549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01204792 1.63150332 12.63543118 +Pt 2.81647372 1.64629912 12.65404551 +Pt 5.67609491 1.63547086 12.6105701 +Pt 1.42821727 4.08752099 12.58441188 +Pt 4.26620115 4.08035801 12.58300164 +Pt 7.09145265 4.07638919 12.60110824 +Pt 2.86587348 6.55667237 12.6245204 +Pt 5.66040989 6.55055172 12.63022122 +Pt 8.50447646 6.49879797 12.61903984 +Pt 0.03186407 0.02183792 15.04315952 +Pt 2.88968757 -0.01172979 14.95113397 +Pt 5.66555229 -0.00030067 14.92286312 +Pt 1.55134828 2.47790335 14.97394261 +Pt 4.28999307 2.44925304 14.94427765 +Pt 7.01325327 2.43877724 14.97483574 +Pt 2.91439571 4.92408596 14.88188606 +Pt 5.6980064 4.90507066 14.90592767 +Pt 8.56203111 4.93870059 14.9904146 +N 9.00860834 3.39889286 16.58068866 +C 7.81751643 2.74506988 16.82240235 +H 7.20680553 3.12936028 17.64767143 +H 9.51598541 3.80647743 17.36490878 +O 1.11654237 0.15662799 17.70022157 +N -0.05551623 0.2462708 17.01761726 +H -0.46713132 1.48863779 17.12439321 +H 1.85250747 -0.03310615 17.04492825 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 101, +label = "[Pt]C=N + [Pt]C=N <=> N=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72222e-06,'m^2/(molecule*s)'), n=0.126572, Ea=(169.525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01402, dn = +|- 0.0017943, dEa = +|- 0.0113004 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04468952 1.63095703 12.63284237 +Pt 2.79384338 1.64302159 12.60043267 +Pt 5.67799529 1.64375595 12.67326915 +Pt 1.37067496 4.05976291 12.65989953 +Pt 4.21132342 4.06844307 12.57245702 +Pt 7.05310268 4.04911855 12.63340306 +Pt 2.79823357 6.51597327 12.5722881 +Pt 5.64576738 6.52774169 12.57130072 +Pt 8.48282902 6.50021747 12.60139457 +Pt -0.06747541 -0.08764883 14.85832274 +Pt 2.79472198 -0.02168609 14.88899033 +Pt 5.60612377 -0.02811924 14.93130656 +Pt 1.4539766 2.3998134 14.97057213 +Pt 4.19411976 2.41635307 14.93278049 +Pt 6.98925519 2.40019628 15.23979708 +Pt 2.8013537 4.88599685 14.9280523 +Pt 5.55415186 4.88747853 14.8589644 +Pt 8.4676614 4.96353475 14.9717342 +N 7.81676413 4.61813801 16.88786279 +C 7.04116307 3.56740785 16.95240535 +H 6.3129975 3.44835008 17.7551187 +H 7.68849471 5.36465057 17.56616818 +N 9.32473411 1.99712823 16.8850818 +C 8.02638618 1.85388084 16.94910969 +H 7.55764623 1.27976673 17.74945871 +H 9.90607389 1.50360613 17.55740389 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 102, +label = "OC#[Pt] + vacantX <=> O[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13763e-09,'m^2/(molecule*s)'), n=1.26739, Ea=(200.164,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03159, dn = +|- 0.00400689, dEa = +|- 0.0252353 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 O u0 p2 c0 {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 {3,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02815365 1.62203918 12.60765848 +Pt 2.84235023 1.63507715 12.63815644 +Pt 5.64631441 1.63294606 12.64190243 +Pt 1.40393339 4.06974877 12.58248601 +Pt 4.24434297 4.06300019 12.64480907 +Pt 7.05737555 4.06700467 12.62447957 +Pt 2.8176874 6.52242429 12.57861058 +Pt 5.64460355 6.50749906 12.60836299 +Pt 8.47958323 6.52545326 12.58010977 +Pt -0.03511413 -0.0328338 14.92296326 +Pt 2.79530026 -0.04732756 14.9065095 +Pt 5.63466977 -0.07411337 14.89571962 +Pt 1.36181384 2.42379255 14.91156956 +Pt 4.07283 2.34230486 15.10249559 +Pt 7.16609217 2.33973349 15.03734594 +Pt 2.76708034 4.89475647 14.90189957 +Pt 5.62656204 5.02216537 15.04449146 +Pt 8.48723402 4.88639555 14.90433898 +O 4.31290346 2.34952149 17.22657133 +C 5.68222311 3.26859159 15.73326115 +H 3.82712201 3.13708765 17.52828787 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 103, +label = "CC=C[Pt] + [Pt]C=N <=> CC=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.24875e-06,'m^2/(molecule*s)'), n=0.117186, Ea=(139.624,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01158, dn = +|- 0.00148291, dEa = +|- 0.00933931 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *2 C u0 p0 c0 {10,D} {12,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {11,S} +products: +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *1 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02969746 1.59521685 12.60312729 +Pt 2.85309159 1.63841225 12.6343809 +Pt 5.65301159 1.64903306 12.58734696 +Pt 1.44791568 4.09806175 12.64696384 +Pt 4.23355002 4.08896201 12.63315532 +Pt 7.07007297 4.10626661 12.59679407 +Pt 2.8342959 6.52828917 12.60210681 +Pt 5.65265865 6.51743029 12.67708577 +Pt 8.482469 6.53583762 12.57825514 +Pt 0.02565691 0.0476027 14.99517901 +Pt 2.85290481 -0.00638408 14.94066244 +Pt 5.62540676 0.01109778 14.847078 +Pt 1.42814365 2.46036545 14.94625514 +Pt 4.24218644 2.41736734 15.03882681 +Pt 7.13341332 2.44246626 14.84924748 +Pt 2.80038657 4.91441187 15.10284805 +Pt 5.71566067 4.83144973 15.04589408 +Pt 8.50304979 4.90178682 14.92869903 +C 3.62838979 2.56966361 18.06451062 +C 4.66863048 2.97569679 17.0248286 +C 5.03063779 4.38778988 16.83793601 +H 3.558626 1.48149317 18.10838677 +H 3.92742036 2.93506474 19.05679046 +H 2.63857584 2.96090701 17.82746549 +H 5.61113662 2.43535847 17.21738586 +H 5.40493556 4.98501768 17.67394836 +N 3.7459483 6.86533288 16.90192819 +C 3.23338578 5.65750669 16.93792595 +H 2.72706891 5.31997183 17.84503001 +H 3.66209154 7.49467869 17.69593399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 104, +label = "[Pt]CCC=[Pt] + O=C=[Pt] <=> [Pt]CCC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9443e-09,'m^2/(molecule*s)'), n=0.714988, Ea=(196.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02263, dn = +|- 0.00288281, dEa = +|- 0.0181559 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03476277 1.63907119 12.63665228 +Pt 2.85659015 1.65990055 12.62585551 +Pt 5.64576399 1.65158633 12.76573606 +Pt 1.37140912 4.08570511 12.54383213 +Pt 4.26024385 4.07596024 12.58618414 +Pt 7.04931683 4.08358989 12.62164794 +Pt 2.81601574 6.58570507 12.59908822 +Pt 5.65574689 6.57044274 12.63854763 +Pt 8.50894286 6.58185264 12.62905683 +Pt -0.01421206 0.09095284 15.06979766 +Pt 2.85403541 0.07160942 14.94938372 +Pt 5.69064535 0.01644571 15.20187372 +Pt 1.39527718 2.46646333 14.87151202 +Pt 4.23293572 2.50766597 15.25638804 +Pt 7.08762327 2.56088548 15.15799437 +Pt 2.74826886 4.8884881 14.76159008 +Pt 5.66209471 4.97840119 14.99829585 +Pt 8.44849898 4.95944854 14.8909484 +C 7.06718636 0.99193769 17.70811535 +C 7.28227509 2.44481909 17.24238809 +C 7.1784341 -0.01583748 16.59530898 +H 7.80088925 0.73971718 18.48960641 +H 6.073159 0.8825713 18.16022089 +H 8.29508516 2.78750243 17.45413331 +H 6.55835977 3.13282238 17.67990777 +H 7.69020728 -1.47302526 17.14698851 +O 3.85538738 4.82810195 17.34415288 +C 4.10569082 4.34028659 16.17580048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 105, +label = "O=C(O)[Pt] + O[Pt] <=> O=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9691e-19,'m^2/(molecule*s)'), n=2.42605, Ea=(156.566,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03673, dn = +|- 0.00464754, dEa = +|- 0.0292701 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00597579 1.61329663 12.6172522 +Pt 2.83450974 1.62210767 12.58701974 +Pt 5.67500488 1.61349055 12.61652147 +Pt 1.41008755 4.06615765 12.5775752 +Pt 4.25837735 4.06675923 12.5789715 +Pt 7.08017601 4.0647453 12.58720114 +Pt 2.83340356 6.5218118 12.59248999 +Pt 5.64558297 6.5490893 12.64069937 +Pt 8.51762113 6.55032122 12.64045431 +Pt 0.04849804 -0.11428033 14.98001655 +Pt 2.83536911 -0.04033194 14.93987411 +Pt 5.62374159 -0.10240784 14.98596495 +Pt 1.42044591 2.39289193 14.90576945 +Pt 4.25347569 2.39119844 14.90661214 +Pt 7.08442057 2.5527492 14.95368031 +Pt 2.83617208 4.77963692 14.87648237 +Pt 5.66586646 4.86741903 14.92293898 +Pt 8.50030311 4.87221909 14.91748964 +O 6.08840508 2.87093148 17.89331926 +O 8.36411863 2.77491456 17.82108535 +C 7.2796564 2.44169699 17.37571281 +H 6.29069231 3.48323694 18.62791497 +O 7.08533196 -0.00740797 16.43586705 +H 7.12872411 1.30542707 16.81215318 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 106, +label = "C=C=C[Pt] + C[Pt] <=> C=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07291e-21,'m^2/(molecule*s)'), n=2.48187, Ea=(95.2215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04983, dn = +|- 0.00626496, dEa = +|- 0.0394566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05326097 1.61530388 12.60111406 +Pt 2.85394108 1.62010091 12.59255036 +Pt 5.64735378 1.63588345 12.66513041 +Pt 1.42417067 4.08056839 12.59372437 +Pt 4.24130495 4.07558012 12.62588891 +Pt 7.0669159 4.06292276 12.62617866 +Pt 2.82355539 6.48820116 12.66213821 +Pt 5.66569611 6.50858491 12.61856418 +Pt 8.49308832 6.53137827 12.58062021 +Pt 0.0197737 -0.01675828 14.92931509 +Pt 2.84125012 -0.00690113 14.93200687 +Pt 5.64302054 -0.01252407 14.92675165 +Pt 1.39799074 2.38474908 14.82907537 +Pt 4.21145367 2.42220527 15.05134816 +Pt 7.11917213 2.40813412 15.08370951 +Pt 2.77967006 4.92849072 15.09397989 +Pt 5.73575647 4.93151463 14.99195168 +Pt 8.50302549 4.90453392 14.87819915 +C 2.74383722 4.14511764 17.15237219 +C 3.99267762 3.71576291 16.61942452 +C 5.22766786 4.42270718 16.88450588 +H 1.9169438 3.44719618 17.23033392 +H 2.74347985 4.94467025 17.89236746 +H 5.28927546 5.17235915 17.67867013 +C 7.01067377 2.54936654 17.04198472 +H 7.83676678 3.01187831 17.58497531 +H 6.46457748 1.77679077 17.58517869 +H 6.10368603 3.56977399 17.18835476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 107, +label = "CC=C[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000542613,'m^2/(molecule*s)'), n=-0.553464, Ea=(196.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00991, dn = +|- 0.00127068, dEa = +|- 0.00800274 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01066082 1.65712472 12.57691084 +Pt 2.86489115 1.66520788 12.66177126 +Pt 5.64920101 1.66233644 12.65095707 +Pt 1.42475888 4.10975562 12.57795031 +Pt 4.25343583 4.08286084 12.62969974 +Pt 7.08066435 4.10973115 12.57846559 +Pt 2.82241796 6.58361992 12.61091279 +Pt 5.68523829 6.58473359 12.61270223 +Pt 8.49912542 6.56855892 12.61164953 +Pt 0.00736922 0.04608722 14.93400211 +Pt 2.747726 -0.00350808 15.01906519 +Pt 5.75662287 -0.00159838 15.00889013 +Pt 1.39204067 2.50372105 14.89582563 +Pt 4.25416793 2.64361455 15.22238712 +Pt 7.12362488 2.50599248 14.89017531 +Pt 2.83802969 4.97221264 14.89517287 +Pt 5.67864831 4.97005307 14.90084537 +Pt 8.50417543 4.91342127 14.89884129 +C 2.26503716 3.38323733 18.31670593 +C 3.7502609 3.36908385 18.29832444 +C 4.59294313 2.84085156 17.36604348 +H 1.82907895 2.7203027 17.56523594 +H 1.89095951 3.12119653 19.31083995 +H 1.90565552 4.39880197 18.10379618 +H 4.22720626 3.81627406 19.17372918 +H 5.65939753 2.94650625 17.54610807 +N 4.2550724 0.67582697 16.08037893 +H 4.32782723 1.58804241 17.08903855 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 108, +label = "CC(C)[Pt] + [Pt]C#N <=> CC(C)=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64155e-14,'m^2/(molecule*s)'), n=1.83714, Ea=(121.369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02658, dn = +|- 0.00337971, dEa = +|- 0.0212853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00654565 1.63109367 12.61902902 +Pt 2.84184354 1.61854834 12.60105516 +Pt 5.69577013 1.63606865 12.64543648 +Pt 1.41824494 4.0518186 12.6187233 +Pt 4.25207706 4.07293822 12.58744255 +Pt 7.08212981 4.0439878 12.64262363 +Pt 2.81619672 6.515933 12.56698177 +Pt 5.67824088 6.5201436 12.59308148 +Pt 8.45865883 6.54402291 12.63880775 +Pt -0.04140225 -0.06897735 14.82839479 +Pt 2.89193501 -0.06164508 15.04772873 +Pt 5.67734193 -0.03686895 14.91604284 +Pt 1.43786843 2.49530996 14.94661518 +Pt 4.26897471 2.43184234 14.90954022 +Pt 7.07894601 2.42213105 15.23058909 +Pt 2.85603098 4.88916166 14.92494535 +Pt 5.66706079 4.86274636 14.91432622 +Pt 8.51499868 4.89231657 14.91273437 +C 7.57682979 3.59247286 17.97705385 +C 6.68664607 1.20604448 17.99457955 +C 7.37216514 2.30394238 17.22338812 +H 6.63686852 4.16051441 17.97665951 +H 8.33323452 4.23400838 17.51614703 +H 7.85562536 3.3933454 19.01813655 +H 6.78918364 0.22595138 17.5257435 +H 7.07818316 1.15486278 19.01752377 +H 5.61302404 1.43230064 18.05549895 +H 8.7606974 1.82264619 17.19224714 +N 2.01624359 0.44555126 17.00044783 +C 1.34700607 1.4186351 16.65032765 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 109, +label = "C=CC=[Pt] + CC(=O)[Pt] <=> C=CC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.0017e-18,'m^2/(molecule*s)'), n=1.60534, Ea=(139.125,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0156, dn = +|- 0.00199489, dEa = +|- 0.0125638 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01041396 1.64535506 12.65961238 +Pt 2.88710642 1.65884167 12.65764819 +Pt 5.68673947 1.62671393 12.62991135 +Pt 1.4275167 4.07733919 12.58107538 +Pt 4.27789922 4.0707187 12.60252917 +Pt 7.09697144 4.09394392 12.58162783 +Pt 2.84332597 6.53702675 12.59265159 +Pt 5.65783082 6.57959017 12.62371535 +Pt 8.51686201 6.55240254 12.61750777 +Pt 0.01536946 -0.00488677 15.01045998 +Pt 2.87699255 -0.00780873 14.952851 +Pt 5.70347405 -0.10674559 15.01912812 +Pt 1.4776231 2.44038227 14.94819181 +Pt 4.30749449 2.4060607 15.13065229 +Pt 7.1413173 2.50572123 14.98088443 +Pt 2.87074694 4.84078964 14.86862765 +Pt 5.70978028 4.95772497 14.89877103 +Pt 8.54168956 4.89639895 14.9144227 +C 5.91598995 3.41749189 17.68942055 +C 5.01687089 4.30226275 18.16522355 +C 5.78537045 2.6720507 16.44752302 +H 6.84156332 3.23629147 18.23642422 +H 5.21975197 4.86760384 19.06623185 +H 4.09020965 4.50411429 17.64352514 +H 6.02794621 1.30269052 16.97314607 +O 11.89696549 7.33249906 17.08798075 +C 9.78225438 6.76032696 18.09952772 +C 10.61386625 7.45339088 17.02668673 +H 8.72230823 6.99754098 17.98923163 +H 9.91819036 5.68123059 18.01044046 +H 10.12942052 7.07960709 19.08622647 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 110, +label = "[Pt]=CCC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02255e-07,'m^2/(molecule*s)'), n=0.664122, Ea=(157.527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05744, dn = +|- 0.00719616, dEa = +|- 0.0453212 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {9,D} {10,D} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00417585 1.65641342 12.55866277 +Pt 2.86550566 1.69978508 12.61343926 +Pt 5.64171952 1.62495506 12.62143715 +Pt 1.33607377 4.12897996 12.61502017 +Pt 4.24208263 4.11676936 12.62961376 +Pt 7.02962325 4.06943813 12.66521401 +Pt 2.80779219 6.57770019 12.5993226 +Pt 5.63678319 6.53736193 12.6368827 +Pt 8.49122753 6.54235072 12.68628681 +Pt 0.03313379 0.07529352 14.94742125 +Pt 2.77554216 0.11769119 14.86593678 +Pt 5.44764511 -0.12811854 15.11447014 +Pt 1.46428121 2.50794223 14.89687986 +Pt 4.28453717 2.50440564 15.09332619 +Pt 7.06186275 2.43413008 14.93266472 +Pt 2.70869277 4.93681289 14.83039207 +Pt 5.50323507 5.09598873 15.08327122 +Pt 8.37150307 4.79104705 15.14847986 +C 5.91902445 4.39191516 17.26817017 +C 4.84340176 3.65788887 16.67129003 +C 7.09944389 4.97540769 16.69638629 +H 5.63171665 4.86600782 18.21259285 +H 7.29903829 2.25164477 16.52985195 +H 3.94570302 3.72858978 17.29143745 +H 7.46311429 5.79431423 17.32033381 +C 6.00239185 -0.19465493 18.30259688 +C 6.23832677 0.12333188 17.03293075 +C 7.10936521 0.73045556 16.14118412 +H 6.68969589 0.12663266 19.08016549 +H 5.13719727 -0.77078726 18.60330204 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 111, +label = "CCC[Pt] + NC=[Pt] <=> CCC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32822e-15,'m^2/(molecule*s)'), n=0.608876, Ea=(124.28,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01838, dn = +|- 0.00234699, dEa = +|- 0.0147813 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {17,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00220127 1.61739069 12.6289485 +Pt 2.83043547 1.64537219 12.58179906 +Pt 5.66098432 1.64282448 12.59550632 +Pt 1.41545063 4.09152149 12.57141092 +Pt 4.26203134 4.10590351 12.63643404 +Pt 7.05076064 4.10797038 12.63625336 +Pt 2.8473033 6.55529175 12.6334562 +Pt 5.64865368 6.53288839 12.66280416 +Pt 8.49242947 6.54436848 12.57881667 +Pt -0.01797422 0.04227543 15.12992454 +Pt 2.83915669 0.03520991 14.8937278 +Pt 5.64139662 0.01758923 14.91455987 +Pt 1.41702506 2.48226856 14.91919654 +Pt 4.23318271 2.4579835 14.91926439 +Pt 7.08165395 2.463082 14.91000803 +Pt 2.80176056 4.90921291 14.91086049 +Pt 5.66879592 4.92977468 15.14618247 +Pt 8.51408369 4.92060539 14.89699551 +C 6.76084341 5.16236051 18.01079277 +C 6.40055084 5.24837534 19.50002586 +C 5.58186472 4.96418873 17.09964284 +H 7.34460394 6.03218165 17.6907248 +H 7.42623587 4.30260988 17.83327156 +H 5.77704078 6.12048007 19.71023616 +H 7.30697958 5.32655703 20.10458167 +H 5.85308338 4.36129777 19.82906952 +H 4.74041838 4.41182451 17.53367784 +H 4.82255255 6.25640262 17.26764518 +N -1.11115009 0.02379843 17.94258165 +C 0.05914727 -0.0171235 17.19582263 +H -1.2857043 0.87003212 18.4672223 +H -1.94332103 -0.35762733 17.50727705 +H 0.81110525 0.66600786 17.59712919 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 112, +label = "CC(O)[Pt] + vacantX <=> C=CO + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13107e-10,'m^2/(molecule*s)'), n=0.714423, Ea=(64.0095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03936, dn = +|- 0.00497393, dEa = +|- 0.0313257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *4 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00259202 1.63024771 12.61314604 +Pt 2.81634959 1.63036258 12.61839177 +Pt 5.65428716 1.6250695 12.59711249 +Pt 1.41102291 4.06813287 12.61556509 +Pt 4.2410284 4.07860386 12.603172 +Pt 7.073753 4.07867577 12.59978725 +Pt 2.82495192 6.53023311 12.59769389 +Pt 5.65802011 6.5312778 12.60283331 +Pt 8.48749612 6.53132859 12.59650091 +Pt -0.01773703 -0.02136577 14.92890517 +Pt 2.82123074 -0.01958515 14.93277008 +Pt 5.6494334 -0.01711015 14.93134051 +Pt 1.39766273 2.42684255 15.03999086 +Pt 4.23303243 2.43389909 14.92945326 +Pt 7.05887042 2.43276413 14.91710274 +Pt 2.81663504 4.88716086 14.92726091 +Pt 5.64964711 4.88623915 14.92902966 +Pt 8.48107523 4.89519084 14.92689013 +O 7.823499 3.91544971 18.4051549 +C 9.87589694 2.65884976 18.20781231 +C 8.55611603 2.80456487 18.5541206 +H 9.78221764 2.41289441 16.69471019 +H 10.36934527 1.73462199 18.48698209 +H 10.50914815 3.53054676 18.08049697 +H 7.94932175 1.97383378 18.89848362 +H 8.32575883 4.61065477 17.94146642 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 113, +label = "CCC(=O)[Pt] + CC=C[Pt] <=> CC=CC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.19178e-09,'m^2/(molecule*s)'), n=-0.10828, Ea=(130.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00486, dn = +|- 0.000624646, dEa = +|- 0.003934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 *1 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00698192 1.6395244 12.56439099 +Pt 2.82027003 1.6141672 12.57032222 +Pt 5.66540833 1.60895507 12.57254861 +Pt 1.441712 4.08414354 12.64553282 +Pt 4.25248065 4.07907903 12.64826832 +Pt 7.02138612 4.09037674 12.68064258 +Pt 2.82399534 6.49451549 12.61072174 +Pt 5.65320035 6.49907971 12.61223093 +Pt 8.48556405 6.51121296 12.58040567 +Pt -0.01526568 0.02042807 14.83847245 +Pt 2.82631181 -0.04389491 14.88891542 +Pt 5.63465074 -0.04550492 14.90516643 +Pt 1.39179401 2.37631737 14.92072424 +Pt 4.24467834 2.34987618 14.86439985 +Pt 7.07831031 2.37011645 14.9267181 +Pt 2.75930337 4.81431494 15.07694429 +Pt 5.69999101 4.80835504 15.23054157 +Pt 8.48623 4.85153368 14.91343368 +O 5.99512065 3.5709591 17.89430105 +C 6.60958957 5.89808436 18.08831838 +C 6.10248642 6.09050619 19.52528517 +C 5.96018035 4.68624262 17.4228384 +H 6.45153711 6.79583464 17.48747161 +H 7.68461696 5.69208492 18.08459822 +H 6.28620574 5.19905466 20.12574213 +H 6.61891641 6.93474476 19.98548383 +H 5.03043189 6.30171937 19.54137039 +C 2.16870979 4.99820648 18.18496133 +C 3.16471057 4.47282278 17.17841454 +C 4.24824149 5.2904858 16.73229673 +H 1.23876515 4.42876591 18.13154879 +H 2.57975428 4.86428982 19.19426482 +H 1.9489171 6.0571805 18.03442688 +H 3.36591579 3.40739769 17.27073472 +H 4.23658915 6.3323282 17.05628098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 114, +label = "CCC[Pt] + [Pt] <=> CCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.00831e-07,'m^2/(molecule*s)'), n=-1.19446, Ea=(81.5857,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00958, dn = +|- 0.00122849, dEa = +|- 0.00773697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {13,S} +13 *4 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00962268 1.61854823 12.59651146 +Pt 2.84112065 1.62463235 12.57984947 +Pt 5.67799417 1.62070419 12.59596122 +Pt 1.41620387 4.06942862 12.57881765 +Pt 4.26874226 4.07990419 12.61509582 +Pt 7.05332515 4.0894846 12.67748908 +Pt 2.8513414 6.52716769 12.59911554 +Pt 5.67462698 6.51807346 12.62194772 +Pt 8.51061354 6.52357788 12.59344372 +Pt 0.03816738 -0.02066694 14.96270801 +Pt 2.89829491 -0.00660499 14.90231114 +Pt 5.70623808 -0.03756522 14.92756797 +Pt 1.45381452 2.41067805 14.9266802 +Pt 4.27830871 2.40230261 14.90553855 +Pt 7.13131136 2.38611683 14.93355836 +Pt 2.8315159 4.85381457 14.89192515 +Pt 5.72754893 4.85273632 15.10220777 +Pt 8.55895298 4.86506118 14.92458519 +C 6.70771693 5.32819572 18.11225438 +C 6.5491874 5.10348871 19.6255488 +C 5.44855605 4.89963945 17.38141913 +H 6.92428101 6.38282494 17.91557599 +H 7.56232162 4.75612054 17.74157899 +H 5.74740204 5.72251832 20.03648663 +H 7.47622671 5.36264295 20.14151952 +H 6.31940978 4.05858465 19.84942194 +H 5.27069215 3.82479012 17.39176621 +H 4.54989358 5.37599938 17.78884759 +H 5.07934148 5.86664916 16.26091716 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 115, +label = "NN[Pt] + C[Pt] <=> C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.4773e-20,'m^2/(molecule*s)'), n=2.54257, Ea=(97.9848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01634, dn = +|- 0.0020878, dEa = +|- 0.0131489 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01646898 1.65064011 12.61060371 +Pt 2.81958156 1.64168527 12.58283307 +Pt 5.66501098 1.62861073 12.66566136 +Pt 1.39977754 4.0983367 12.59347569 +Pt 4.23608942 4.09540876 12.58426911 +Pt 7.06510342 4.07221678 12.62790431 +Pt 2.80879882 6.55281396 12.61420882 +Pt 5.65733846 6.54514872 12.57129548 +Pt 8.50364123 6.56599246 12.64165458 +Pt -0.02313031 0.01624137 14.8879216 +Pt 2.75753649 0.03126134 14.92552567 +Pt 5.57545743 0.00022892 15.09035398 +Pt 1.39917809 2.48396339 14.9210233 +Pt 4.1862427 2.49323292 14.90346488 +Pt 7.06022282 2.53363072 15.01454516 +Pt 2.80127871 4.91653249 14.9148944 +Pt 5.60432904 4.9568365 14.91966011 +Pt 8.45523179 4.94048375 14.9218276 +N 6.52003714 3.30453044 17.98849041 +N 7.00537695 2.29474001 17.12972307 +H 7.22136973 4.03456069 18.10403882 +H 5.69326463 3.71709748 17.55797104 +H 7.94684805 2.05462982 17.45142092 +C 5.65272236 0.0104524 17.08052969 +H 6.25655243 -0.76756267 17.55223641 +H 4.71094748 0.20481921 17.60120902 +H 6.36028588 1.25527619 17.2140066 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 116, +label = "CC[Pt] + CC(O)=[Pt] <=> CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.90556e-09,'m^2/(molecule*s)'), n=-0.829172, Ea=(80.1156,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03427, dn = +|- 0.0043418, dEa = +|- 0.0273445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00814751 1.60992882 12.62279912 +Pt 2.81990154 1.63127335 12.57865299 +Pt 5.65561635 1.63479675 12.59032145 +Pt 1.40364539 4.08980958 12.57024695 +Pt 4.2536926 4.09795498 12.63502972 +Pt 7.04070735 4.10180993 12.63927564 +Pt 2.84215834 6.55032551 12.63730288 +Pt 5.63222141 6.52339395 12.67796303 +Pt 8.48263001 6.53696352 12.58230624 +Pt -0.05118223 0.01623328 15.17241801 +Pt 2.8154297 0.00853864 14.90459173 +Pt 5.62176057 -0.00381396 14.90903323 +Pt 1.40015577 2.46364827 14.89987395 +Pt 4.21168877 2.42897379 14.90200859 +Pt 7.06766588 2.43556352 14.90975088 +Pt 2.78153066 4.89334442 14.90559358 +Pt 5.63793888 4.88589265 15.15844236 +Pt 8.48930919 4.90243728 14.91204217 +C 4.90313554 4.06088154 18.0420568 +C 5.6795941 4.91906075 17.09619454 +H 5.44252562 3.1061301 18.12579699 +H 3.89609444 3.83303326 17.69251132 +H 4.86696377 4.50381085 19.04324496 +H 6.56963224 5.38541073 17.52911039 +H 4.89518009 6.30631943 17.29891242 +O 0.88444341 0.95913357 17.80890129 +C -1.19007128 -0.14768104 18.06025647 +C 0.08524692 -0.02523158 17.25181049 +H -1.78915954 0.75729151 17.93534991 +H -1.78259671 -1.00366818 17.73913067 +H -0.93893325 -0.25170531 19.12273072 +H 1.63536357 1.1298384 17.20574675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 117, +label = "[Pt]=CCC=[Pt] + CC(C)=[Pt] <=> [Pt]CCC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5872e-08,'m^2/(molecule*s)'), n=0.461873, Ea=(102.459,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01397, dn = +|- 0.00178795, dEa = +|- 0.0112605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {18,D} +13 C u0 p0 c0 {11,S} {17,S} {19,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *6 X u0 p0 c0 {12,D} +19 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *6 X u0 p0 c0 {11,S} +19 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01142484 1.5946259 12.63344226 +Pt 2.86210553 1.6056587 12.58411407 +Pt 5.71044414 1.61853172 12.67360294 +Pt 1.41587833 4.10891037 12.53919797 +Pt 4.26292729 4.06383753 12.56019755 +Pt 7.09802605 4.04925093 12.59558616 +Pt 2.86018113 6.54841648 12.66091333 +Pt 5.65860926 6.55227254 12.66875643 +Pt 8.4816716 6.58009933 12.68740343 +Pt -0.01895886 -0.14844208 15.32931713 +Pt 2.78477948 -0.02037984 15.17119616 +Pt 5.66493722 -0.07526336 15.06518912 +Pt 1.46249155 2.46662604 14.75384616 +Pt 4.27735574 2.39616004 14.91640705 +Pt 7.16812168 2.45278452 15.11494117 +Pt 2.85785975 4.79318568 14.85556496 +Pt 5.69432444 4.80993958 14.84840385 +Pt 8.51388599 4.89923274 14.89573156 +C 6.79565855 1.02098046 17.66081647 +C 7.40848398 2.27312991 17.0825543 +C 6.86861889 -0.1544556 16.71004151 +H 7.24871188 0.77230226 18.63372656 +H 5.73318741 1.22372286 17.86447119 +H 7.34855345 3.18006005 17.69008404 +H 6.79791597 -1.1134977 17.22880206 +C 1.59515381 -1.07228788 17.82624983 +C 1.39000859 1.39181515 17.52238292 +C 1.5058704 0.09678181 16.84378652 +H 2.57808395 -1.06700555 18.31389278 +H 1.46208682 -2.04343753 17.34735004 +H 0.83248821 -0.97184014 18.60848858 +H 1.98816577 2.22427687 17.14551997 +H 1.37243152 1.35536229 18.61757054 +H 0.21693461 1.93356842 17.26444432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 118, +label = "OC[Pt] + vacantX <=> [Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.85248e-14,'m^2/(molecule*s)'), n=1.73001, Ea=(61.9357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02681, dn = +|- 0.00340879, dEa = +|- 0.0214685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00140084 1.61123434 12.639922 +Pt 2.8376397 1.64894626 12.58294627 +Pt 5.66821781 1.63892993 12.60383267 +Pt 1.40295153 4.07939687 12.5717822 +Pt 4.26581742 4.09592689 12.62040373 +Pt 7.05582627 4.09789771 12.65548624 +Pt 2.84709143 6.5470049 12.60804695 +Pt 5.67235025 6.53330901 12.61922419 +Pt 8.507352 6.53642725 12.58586225 +Pt 0.0271362 0.02726605 15.01925234 +Pt 2.89961189 0.03660322 14.88225057 +Pt 5.68174894 0.00961705 14.9263861 +Pt 1.43753343 2.46883951 14.93002044 +Pt 4.25916943 2.45506606 14.93094617 +Pt 7.09392195 2.46386247 14.94933336 +Pt 2.80006562 4.88328575 14.87447759 +Pt 5.68814364 4.90518761 15.10574668 +Pt 8.52427324 4.91178119 14.93487664 +O 6.25258838 5.88729381 17.81904312 +C 5.30092545 5.51539087 16.95352221 +H 4.45462714 5.09680582 17.49824672 +H 4.57607259 6.78992865 16.56772384 +H 7.04727954 6.1844019 17.32861461 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 119, +label = "CCO[Pt] + OC=[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.49346e-19,'m^2/(molecule*s)'), n=2.37864, Ea=(175.562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05952, dn = +|- 0.00744901, dEa = +|- 0.0469136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00024241 1.62576746 12.57574267 +Pt 2.81472846 1.62731844 12.56771458 +Pt 5.65616381 1.61387057 12.61569879 +Pt 1.41153748 4.08719887 12.58304821 +Pt 4.24962945 4.10759303 12.60824979 +Pt 7.06191178 4.09735961 12.60036086 +Pt 2.80238627 6.55330501 12.64628758 +Pt 5.65193797 6.51385546 12.63398477 +Pt 8.50441336 6.55358906 12.64038387 +Pt -0.01130436 0.01691596 14.92636041 +Pt 2.80571844 0.0164006 14.91994308 +Pt 5.64919028 0.02519355 15.18452658 +Pt 1.3951503 2.45788334 14.91752098 +Pt 4.1897322 2.45099307 14.84241305 +Pt 7.09264722 2.45248884 14.86291389 +Pt 2.79655252 4.90913854 14.92472561 +Pt 5.63181289 4.89825892 15.04751173 +Pt 8.48952117 4.9043046 14.89797551 +O 5.87614349 4.75094867 17.18561544 +C 5.09740322 4.08039173 17.98195756 +C 5.43179852 2.05071792 17.84827656 +H 5.3696042 4.16478414 19.038245 +H 4.02728477 4.0360329 17.76577504 +H 4.55492945 2.00242339 17.21936993 +H 5.35728677 1.76378993 18.88922755 +H 6.40520911 2.25723278 17.42801315 +O 4.77604519 -0.70545418 17.87545383 +C 5.67757694 0.01621318 17.18530496 +H 6.65321096 -0.05902005 17.66302151 +H 3.95419359 -0.81445784 17.35611153 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 120, +label = "[Pt]=CCC=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22153e-07,'m^2/(molecule*s)'), n=0.520595, Ea=(118.94,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172266, dEa = +|- 0.0108493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {13,D} +8 *1 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {7,D} +14 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *3 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02918715 1.64385573 12.66341653 +Pt 2.82383345 1.63968258 12.57553189 +Pt 5.66976343 1.63260529 12.66192366 +Pt 1.43536397 4.10078859 12.61685142 +Pt 4.25379802 4.09461165 12.61283811 +Pt 7.05358411 4.07023434 12.65400513 +Pt 2.82087285 6.55423666 12.61900246 +Pt 5.66975147 6.53245097 12.59652596 +Pt 8.51946419 6.5656744 12.62815143 +Pt 0.03416096 0.02920991 14.94345357 +Pt 2.82856807 0.01955009 14.90929478 +Pt 5.59779728 -0.006875 15.11168026 +Pt 1.43721187 2.46200494 14.91453245 +Pt 4.20494654 2.44925363 14.8976516 +Pt 7.1012546 2.44026891 15.15147884 +Pt 2.77605003 4.89089027 14.97463596 +Pt 5.72760196 4.87416057 15.06140562 +Pt 8.48387845 4.90636031 14.8961246 +C 6.34796345 1.2066776 17.78697578 +C 7.0008507 2.30127715 17.03179182 +C 5.96831195 -0.05505218 17.05896738 +H 6.90777318 1.00045477 18.7140538 +H 5.39844243 1.6577411 18.14508354 +H 7.37555496 3.12532948 17.64143747 +H 5.40942794 -0.78610991 17.64833171 +O 5.38063647 5.02785673 18.03155737 +C 3.8248558 5.9811287 16.34997979 +C 4.96595464 5.3000704 16.93586577 +H 2.96658187 6.52470803 17.07674481 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 121, +label = "CC=[Pt] + ON[Pt] <=> CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.068e-19,'m^2/(molecule*s)'), n=2.48844, Ea=(26.6806,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02356, dn = +|- 0.00299967, dEa = +|- 0.0188918 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04664136 1.6224334 12.61341982 +Pt 2.83058762 1.62947135 12.65167063 +Pt 5.63653509 1.60057411 12.6411742 +Pt 1.3880637 4.06242355 12.58566178 +Pt 4.22559581 4.06960835 12.59838401 +Pt 7.04345191 4.0643923 12.60014373 +Pt 2.78539874 6.53125703 12.62019223 +Pt 5.63088213 6.5031369 12.60271859 +Pt 8.47612204 6.52966661 12.6300324 +Pt -0.04911685 -0.03595859 14.91946348 +Pt 2.72649808 -0.07337423 14.93048158 +Pt 5.583893 -0.10202318 15.09513288 +Pt 1.30962327 2.4044424 14.93092786 +Pt 4.08986013 2.36452894 14.99142399 +Pt 7.02396133 2.3942379 15.02053021 +Pt 2.73780885 4.86890241 14.8910626 +Pt 5.58039567 4.8941003 15.02689141 +Pt 8.43663506 4.85136432 14.89838814 +C 6.00893097 3.46024157 17.71853381 +C 5.67285329 3.28439417 16.24831023 +H 6.97100514 3.96672572 17.81560711 +H 5.24010784 4.05863134 18.21893218 +H 6.0669119 2.48467486 18.21180486 +H 4.48094146 2.62844273 16.57201168 +O 6.56669859 -0.96067328 17.72415856 +N 5.57422138 -0.11030106 17.15952077 +H 4.72670321 -0.62054552 17.43306939 +H 7.40127745 -0.5038571 17.50365321 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 122, +label = "C=C(O)[Pt] + N=[Pt] <=> C=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07986e-09,'m^2/(molecule*s)'), n=0.139174, Ea=(270.679,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02878, dn = +|- 0.00365567, dEa = +|- 0.0230233 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01170938 1.62670667 12.67484356 +Pt 2.84099112 1.63385407 12.57883172 +Pt 5.69235525 1.64198438 12.63178429 +Pt 1.42470254 4.08362064 12.57950613 +Pt 4.25743203 4.08537313 12.58889977 +Pt 7.09415976 4.05860306 12.62101863 +Pt 2.8498299 6.5426853 12.62282762 +Pt 5.65230218 6.55622206 12.62358313 +Pt 8.50229032 6.53588427 12.572469 +Pt 0.04867698 -0.03794483 15.06119823 +Pt 2.87971057 -0.00449162 14.91455604 +Pt 5.65638866 -0.02800351 14.90730104 +Pt 1.46757676 2.45761334 14.89735094 +Pt 4.24298983 2.44379395 14.9081805 +Pt 7.08871972 2.46365709 15.10957015 +Pt 2.84481393 4.88129995 14.91227966 +Pt 5.68850833 4.91221143 14.88555654 +Pt 8.53266387 4.9211564 14.91141785 +O 8.51713948 1.27737033 17.62567213 +C 6.47309174 2.98004509 18.1249912 +C 6.97615182 2.55679311 16.98556284 +H 5.64927575 3.68828167 18.0612517 +H 6.82270032 2.69955352 19.10923621 +H 8.54325186 1.14962648 18.5926809 +N -0.04256089 -0.12087752 17.09953156 +H -1.02366906 -0.37462179 17.28818209 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 123, +label = "O=CC[Pt] + CN[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11255e-12,'m^2/(molecule*s)'), n=0.799488, Ea=(61.6415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03967, dn = +|- 0.00501165, dEa = +|- 0.0315633 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} {14,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00061936 1.66402548 12.5655208 +Pt 2.83256724 1.63540854 12.58569052 +Pt 5.67154589 1.61037384 12.63832337 +Pt 1.43157892 4.10103181 12.60991525 +Pt 4.25658575 4.08967631 12.609735 +Pt 7.05076464 4.1139778 12.63892865 +Pt 2.83435706 6.53946605 12.61015676 +Pt 5.68435719 6.52433804 12.595132 +Pt 8.52881466 6.55489723 12.64711523 +Pt 0.04314217 0.05067519 14.82487605 +Pt 2.83832654 0.01068512 14.91517051 +Pt 5.69779876 0.00380423 15.08543702 +Pt 1.4228834 2.4524311 14.91838905 +Pt 4.25562899 2.44003323 14.8986249 +Pt 7.10320542 2.48486881 14.91900637 +Pt 2.83445864 4.86548337 14.96270698 +Pt 5.63520985 4.92230975 15.11291135 +Pt 8.49021325 4.89705054 14.92566859 +O 3.05691284 3.99991234 17.940705 +C 5.02831988 5.13283559 17.11950711 +C 3.54074763 4.89546412 17.25085777 +H 5.28658775 6.15952164 17.39167185 +H 5.58640717 4.40050074 17.70712643 +H 2.80239767 5.89116299 17.05302699 +N 6.13456558 -0.16013612 17.09257022 +C 5.05361836 -0.25215386 18.08136889 +H 4.41798543 0.64140869 18.06647757 +H 4.43649056 -1.12673817 17.87187836 +H 5.49330574 -0.35235138 19.0804759 +H 6.76860672 0.60102259 17.33933377 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 124, +label = "CC=C[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.44459e-08,'m^2/(molecule*s)'), n=0.636376, Ea=(156.441,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01361, dn = +|- 0.00174153, dEa = +|- 0.0109681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03799094 1.59280314 12.62319772 +Pt 2.86785764 1.64512077 12.64420272 +Pt 5.65330804 1.65973307 12.59850485 +Pt 1.44568075 4.0869942 12.63876709 +Pt 4.24161156 4.09226676 12.63238156 +Pt 7.07669993 4.09164505 12.5948297 +Pt 2.82831891 6.55649954 12.58247422 +Pt 5.6603568 6.51421166 12.65239175 +Pt 8.48273722 6.53671766 12.58192091 +Pt -0.02323575 0.04006476 15.02116088 +Pt 2.81080981 0.00996171 14.93998845 +Pt 5.55999879 0.07335914 14.87071752 +Pt 1.41699076 2.45437878 14.9439303 +Pt 4.23044698 2.50373453 15.11501297 +Pt 7.13200311 2.42628314 14.88268546 +Pt 2.71565386 4.95936273 14.94228487 +Pt 5.79011631 4.795859 14.98834744 +Pt 8.49526899 4.91672489 14.92838532 +C 3.54765645 2.95262017 18.06572854 +C 4.73242437 3.06212053 17.10843056 +C 5.36470672 4.39486354 16.9369964 +H 3.13413193 1.94276945 18.05762133 +H 3.89867756 3.1701575 19.08365387 +H 2.74990379 3.65384674 17.82048911 +H 5.49008849 2.30830793 17.36397404 +H 6.18614779 4.63688292 17.62194681 +N 3.49486228 6.1149315 16.47177221 +H 2.8005088 6.50001046 17.12344965 +H 4.4040588 5.38585264 16.93999092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 125, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.56794e-08,'m^2/(molecule*s)'), n=0.589012, Ea=(167.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01353, dn = +|- 0.00173097, dEa = +|- 0.0109016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03233236 1.66585433 12.63570617 +Pt 2.80347314 1.65071394 12.58315838 +Pt 5.67269422 1.63505725 12.61671703 +Pt 1.4620692 4.06295738 12.7327924 +Pt 4.23731526 4.110574 12.59755325 +Pt 7.08778671 4.11073535 12.61392476 +Pt 2.87464294 6.5212311 12.7323716 +Pt 5.64644298 6.56514841 12.59694638 +Pt 8.52435522 6.54222651 12.55961855 +Pt -0.07965951 0.06877148 15.04536829 +Pt 2.89131253 0.00180034 14.85367696 +Pt 5.65705184 -0.01449449 14.94593743 +Pt 1.3107057 2.51954017 15.11020925 +Pt 4.18919898 2.43169738 14.87742749 +Pt 6.96531613 2.585015 15.03072369 +Pt 2.85298536 4.8903709 15.38522952 +Pt 5.65401323 5.02159269 14.9445044 +Pt 8.55430296 4.99612818 14.9172401 +C 5.20424332 3.49267528 17.42104062 +C 6.64472074 3.26384846 16.89815499 +C 4.45940171 3.93520877 16.1686601 +H 4.75889933 2.58051197 17.83397474 +H 5.19065567 4.2697954 18.19606619 +H 7.34927107 4.01456134 17.26494982 +N 9.21545488 1.19252395 16.50557519 +C 8.6170473 1.46857468 17.72706579 +H 8.27653251 0.56560679 18.24519632 +H 9.23848101 2.10519279 18.36678607 +H 7.59402955 2.11202007 17.54851237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 126, +label = "C=CC=[Pt] + O=CC[Pt] <=> C=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.16164e-16,'m^2/(molecule*s)'), n=1.37419, Ea=(56.9304,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00903, dn = +|- 0.00115822, dEa = +|- 0.00729445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {7,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02670548 1.61899925 12.68801364 +Pt 2.82646959 1.63475854 12.57622473 +Pt 5.67956784 1.64386083 12.63613416 +Pt 1.41318941 4.08252706 12.58211906 +Pt 4.24515004 4.08682926 12.58574846 +Pt 7.08416974 4.05548312 12.62583484 +Pt 2.84571517 6.54988818 12.63329559 +Pt 5.64482987 6.55632629 12.61012125 +Pt 8.49588103 6.54013956 12.57491556 +Pt 0.00387602 -0.02867304 15.12206475 +Pt 2.84701947 0.00487488 14.90588304 +Pt 5.64114282 -0.00093913 14.91463079 +Pt 1.42448943 2.45922008 14.90198675 +Pt 4.21525716 2.45131475 14.90642339 +Pt 7.0503416 2.49242403 15.1535622 +Pt 2.81495106 4.89020057 14.91137649 +Pt 5.65788714 4.91668522 14.87776139 +Pt 8.50645382 4.93158587 14.91114069 +C 6.0219026 3.21747902 17.94708648 +C 6.2546391 4.06473111 18.96985401 +C 7.11180883 2.71450366 17.1193434 +H 5.00773306 2.91576343 17.70256128 +H 5.44316261 4.47723387 19.55824878 +H 7.25998753 4.39144372 19.21590001 +H 8.10565039 2.96992926 17.49870087 +O -1.90379165 -0.47965135 18.41239285 +C 0.22085966 -0.16066533 17.22406589 +C -1.08113761 0.15410934 17.8128866 +H 0.95425903 0.61112697 17.46225939 +H 0.55092984 -1.15424516 17.52414307 +H -1.33680209 1.33843407 17.58639565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 127, +label = "CCC=[Pt] + CN[Pt] <=> CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37079e-14,'m^2/(molecule*s)'), n=2.26268, Ea=(70.4959,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00255, dn = +|- 0.000327999, dEa = +|- 0.00206573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0585509 1.64178472 12.62784395 +Pt 2.79750834 1.6272017 12.59661549 +Pt 5.63654743 1.6208312 12.63925932 +Pt 1.38417917 4.07704663 12.59216825 +Pt 4.21621672 4.09746154 12.58966108 +Pt 7.04464045 4.085584 12.60697121 +Pt 2.78033896 6.55022781 12.63536302 +Pt 5.62318289 6.51715567 12.60541661 +Pt 8.48832615 6.54779268 12.64546006 +Pt -0.08318541 -0.00602419 14.92325643 +Pt 2.69942374 -0.03674023 14.91927581 +Pt 5.54514366 -0.04394764 15.16213597 +Pt 1.28692459 2.44145 14.9481776 +Pt 4.03499299 2.38532118 14.85823032 +Pt 6.98317746 2.4603339 15.03765361 +Pt 2.73017734 4.90424618 14.90905071 +Pt 5.57592426 4.92541801 15.02284112 +Pt 8.43884218 4.90008341 14.91226804 +C 6.14022002 3.56850839 17.79486333 +C 5.04356078 4.26313482 18.62080769 +C 5.70765472 3.39007892 16.35285635 +H 7.08046715 4.11959366 17.82901176 +H 6.32436903 2.56339613 18.19267922 +H 4.12665111 3.6639655 18.62397891 +H 4.8029644 5.24227406 18.19407259 +H 5.36619024 4.39531019 19.65721267 +H 4.65308071 2.91516854 16.52158718 +N 5.64748179 0.23179108 17.17562968 +C 4.49187958 0.04755789 18.05674197 +H 4.74052486 0.49341046 19.03538685 +H 3.61323827 0.57260393 17.6644113 +H 4.21550962 -1.00579048 18.22542281 +H 6.4371328 -0.31190476 17.52408952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 128, +label = "CCC[Pt] + [Pt]C#N <=> CCC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50429e-15,'m^2/(molecule*s)'), n=1.8497, Ea=(133.936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02527, dn = +|- 0.00321574, dEa = +|- 0.0202526 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {14,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01331045 1.65040336 12.59515431 +Pt 2.84282095 1.65707671 12.59371013 +Pt 5.67228317 1.64403163 12.58534521 +Pt 1.43390582 4.05489388 12.64066093 +Pt 4.28136408 4.11101693 12.64246646 +Pt 7.06607997 4.11509547 12.63573755 +Pt 2.86067882 6.55479646 12.62146118 +Pt 5.67166302 6.53678751 12.61977755 +Pt 8.52305946 6.53621189 12.56709841 +Pt -0.04388043 0.00765754 14.94377791 +Pt 2.92219024 0.00321554 14.83509314 +Pt 5.66921481 0.02905205 14.92870177 +Pt 1.44332655 2.54078738 15.04551993 +Pt 4.28048951 2.47920511 14.91884712 +Pt 7.09092426 2.48047768 14.88966235 +Pt 2.83844445 4.93278063 14.92896529 +Pt 5.68751499 4.93275789 15.17930636 +Pt 8.52870297 4.9407596 14.91951114 +C 6.73953283 4.96839218 18.08504717 +C 6.82206644 3.47946854 18.49305924 +C 5.59919561 5.219501 17.14185898 +H 6.5749641 5.57027382 18.98951237 +H 7.69128284 5.28448433 17.64952254 +H 5.8796038 3.13488789 18.92544814 +H 7.61634521 3.35002679 19.23166117 +H 7.05331113 2.85210699 17.62897627 +H 4.59905817 5.03290272 17.5512084 +H 5.37226461 6.68979855 17.19263225 +N 1.43652891 1.53294004 16.99374856 +C 0.93122806 0.4625997 16.65130365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 129, +label = "OCC#[Pt] + CC#[Pt] <=> CC(O)=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52116e-13,'m^2/(molecule*s)'), n=1.20988, Ea=(217.787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01357, dn = +|- 0.00173646, dEa = +|- 0.0109362 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00149354 1.66621891 12.61726957 +Pt 2.85785575 1.64108931 12.6057327 +Pt 5.69321246 1.63778215 12.63499588 +Pt 1.4354959 4.0924913 12.59156872 +Pt 4.28372161 4.10344935 12.59261138 +Pt 7.11002162 4.05765088 12.68000429 +Pt 2.84559093 6.55369309 12.59887945 +Pt 5.73967932 6.50774753 12.58838532 +Pt 8.56390095 6.55632581 12.67604599 +Pt 0.12472511 -0.00202881 14.79723631 +Pt 2.90056176 0.04207556 14.96098127 +Pt 5.73769639 -0.04678302 15.16774169 +Pt 1.44415283 2.46899151 14.92971993 +Pt 4.21510624 2.48671329 14.92130691 +Pt 7.14136016 2.33889492 15.29522697 +Pt 2.85214697 4.91670567 14.89602149 +Pt 5.73754937 5.04049219 15.03656006 +Pt 8.55742807 4.89800965 14.94992519 +O 5.38072179 1.4407981 17.65791141 +C 5.43443575 3.30223692 17.52509342 +C 5.58785399 3.39249492 16.10609933 +H 4.47306607 3.55765602 17.96667142 +H 6.30014683 3.44865159 18.16499232 +H 4.56096424 1.30278594 17.11988105 +C 7.5010302 0.40641436 17.77881505 +C 6.49384238 0.91418802 16.77648503 +H 7.04446179 -0.37798909 18.39307702 +H 8.38877259 0.006329 17.28816087 +H 7.81089728 1.22292325 18.44249101 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 130, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12547e-17,'m^2/(molecule*s)'), n=1.56169, Ea=(85.9954,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01267, dn = +|- 0.0016227, dEa = +|- 0.0102197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01233164 1.63481315 12.62460612 +Pt 2.83884837 1.65360449 12.58101315 +Pt 5.67548782 1.65420932 12.59007274 +Pt 1.42051979 4.10220595 12.57235059 +Pt 4.27306242 4.11585479 12.62245593 +Pt 7.06521884 4.12726863 12.63966799 +Pt 2.85352008 6.56629995 12.61608969 +Pt 5.66323097 6.5389439 12.65957875 +Pt 8.50519941 6.55319802 12.58120115 +Pt 0.00969866 0.10379977 15.0033467 +Pt 2.88034719 0.0520166 14.89795812 +Pt 5.6693518 0.04442042 14.91639952 +Pt 1.467123 2.52330989 14.92600043 +Pt 4.26650529 2.47812089 14.90212612 +Pt 7.10642335 2.50850041 14.91228924 +Pt 2.84448169 4.93570346 14.89369837 +Pt 5.73358126 4.90746985 15.13756432 +Pt 8.55679762 4.95145928 14.92685571 +C 4.89423698 4.0534442 17.99557667 +C 5.70640883 4.99112687 17.14312142 +H 5.31015445 3.03579851 17.95771889 +H 3.85064538 3.98911165 17.67965081 +H 4.92491091 4.38019704 19.04330523 +H 6.6971925 5.19964414 17.55886685 +H 5.01130187 6.20569371 17.19688482 +N -0.92188778 0.04707378 17.99135415 +N 0.1775331 -0.05815366 17.11708594 +H -1.11151486 1.02215789 18.21518165 +H -1.73735968 -0.35146321 17.52825546 +H 0.88007704 0.61947901 17.42496689 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 131, +label = "CO[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2398e-14,'m^2/(molecule*s)'), n=1.56449, Ea=(50.238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01547, dn = +|- 0.0019783, dEa = +|- 0.0124593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00486626 1.62215896 12.6366105 +Pt 2.83010211 1.60773141 12.61380366 +Pt 5.6872981 1.62707801 12.63304196 +Pt 1.43042033 4.03619812 12.62735187 +Pt 4.24920998 4.06770408 12.5825658 +Pt 7.08765212 4.06189505 12.60633737 +Pt 2.86488385 6.52535629 12.62487418 +Pt 5.67771599 6.53137876 12.60803089 +Pt 8.49101322 6.53215741 12.6007602 +Pt -0.02674849 -0.0768018 15.00129264 +Pt 2.9437723 -0.09158041 15.04649783 +Pt 5.67537472 -0.06806901 14.92494829 +Pt 1.41333979 2.46539193 15.02837946 +Pt 4.22946413 2.43342164 14.90283856 +Pt 6.99524799 2.42664846 15.01111842 +Pt 2.83861528 4.86589337 14.93628846 +Pt 5.64783337 4.86601452 14.88276098 +Pt 8.52434637 4.88172492 14.90041002 +O 7.16598855 2.73668666 17.06547338 +C 7.60190941 1.73701564 17.83745958 +H 7.79327161 2.06907787 18.86501065 +H 7.06180266 0.78201892 17.76786252 +H 8.69953856 1.37442225 17.39280957 +O 2.7170619 0.07640038 18.02005224 +C 2.26658168 0.31009005 16.93991988 +C 1.11914455 0.9404553 16.31584225 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 132, +label = "ON[Pt] + O=C[Pt] <=> ON=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03021e-20,'m^2/(molecule*s)'), n=2.49472, Ea=(133.387,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05263, dn = +|- 0.00660891, dEa = +|- 0.0416227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01009668 1.63063078 12.66813088 +Pt 2.84021072 1.63698939 12.58263196 +Pt 5.68076442 1.62957155 12.64347038 +Pt 1.41655157 4.0778739 12.58286216 +Pt 4.26457302 4.08641463 12.57587542 +Pt 7.09246209 4.06437115 12.62264153 +Pt 2.82957918 6.54455231 12.59814339 +Pt 5.65495518 6.56987455 12.61666604 +Pt 8.5175441 6.55838798 12.61567287 +Pt 0.03221124 -0.02310135 14.99696767 +Pt 2.87520266 0.0224565 14.93421464 +Pt 5.71519446 -0.00127768 15.07166704 +Pt 1.4466272 2.45821672 14.93896109 +Pt 4.24550384 2.45473973 14.90674218 +Pt 7.08388742 2.54797311 15.05215465 +Pt 2.84943251 4.8564412 14.8615509 +Pt 5.68360582 4.93937366 14.8918741 +Pt 8.53797951 4.95527731 14.91029864 +O 8.12107683 2.46697781 17.69377481 +N 6.96775087 2.52117256 17.03096847 +H 6.38661791 1.18578337 17.19165428 +H 8.89078263 2.40546531 17.04633761 +O 7.78834411 -0.32275395 17.03271724 +C 6.52313671 -0.00398048 17.01446953 +H 5.89195207 -0.55101394 17.73242446 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 133, +label = "[Pt]=CCC=[Pt] + O=C=C=[Pt] <=> [Pt]=CCC#[Pt] + O=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48409e-08,'m^2/(molecule*s)'), n=0.400006, Ea=(145.489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02613, dn = +|- 0.0033239, dEa = +|- 0.0209339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {12,D} +7 *4 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {6,D} +13 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *6 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02526288 1.64146083 12.58739519 +Pt 2.85722367 1.66089602 12.62256686 +Pt 5.64335945 1.66456674 12.69386226 +Pt 1.34711747 4.09280179 12.61506291 +Pt 4.19356306 4.08354922 12.60852254 +Pt 7.02785386 4.0971518 12.64466667 +Pt 2.80436175 6.56988015 12.59842744 +Pt 5.63259121 6.5461264 12.61897318 +Pt 8.46151596 6.50024952 12.64856778 +Pt -0.11964538 -0.03430033 15.01291181 +Pt 2.79028108 0.08836813 14.90912349 +Pt 5.51938393 0.02391589 14.95210506 +Pt 1.4904364 2.49468734 14.92394682 +Pt 4.25708641 2.53873638 15.27373789 +Pt 7.05535279 2.4646291 15.05514592 +Pt 2.60611202 4.99235259 14.86194747 +Pt 5.41419279 4.99841822 14.9421415 +Pt 8.28398355 5.01707334 15.24257805 +C 6.13848321 3.92531993 17.47947996 +C 4.87173939 3.98192959 16.63639573 +C 7.31194542 3.86232452 16.51912995 +H 6.19439491 4.82848181 18.10394333 +H 6.14777383 3.05914828 18.15711234 +H 4.00676121 4.33828249 17.19986963 +H 8.30482289 3.2439129 17.34375169 +O 9.05020016 1.59606487 18.51739565 +C 8.72546751 2.04413993 17.4582156 +C 8.61624731 1.59840344 16.07692934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 134, +label = "C=CC[Pt] + vacantX <=> C=C=C + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05734e-08,'m^2/(molecule*s)'), n=0.771224, Ea=(85.8469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0511, dn = +|- 0.0064209, dEa = +|- 0.0404387 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00534899 1.61287593 12.63641278 +Pt 2.85052159 1.62331377 12.57372349 +Pt 5.69214908 1.62316282 12.6350028 +Pt 1.42372954 4.08466134 12.57066432 +Pt 4.26412943 4.08015873 12.57612659 +Pt 7.08417533 4.05562419 12.62286228 +Pt 2.85309964 6.54577503 12.63492307 +Pt 5.62798745 6.55833455 12.67071457 +Pt 8.51205342 6.54044823 12.60296874 +Pt 0.10060316 -0.03954281 15.18110356 +Pt 2.88908461 -0.01488392 14.9252238 +Pt 5.62373368 -0.04968 14.98507135 +Pt 1.48974884 2.45905243 14.86668226 +Pt 4.2588569 2.45233027 14.90633421 +Pt 7.1111943 2.50796721 15.03721117 +Pt 2.8669248 4.85951557 14.88008155 +Pt 5.7012393 4.87197845 14.92852374 +Pt 8.52629299 4.89552299 14.91013459 +C 7.38080872 0.75994209 16.70648769 +C 7.54581313 2.12598627 17.1066772 +C 6.1810101 0.00120422 17.01626797 +H 8.76566739 -0.14345488 16.78660646 +H 8.54561383 2.49812414 17.29948865 +H 6.77806029 2.53606959 17.76150277 +H 6.32985588 -1.02779506 17.33035855 +H 5.4405924 0.53107322 17.61718706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 135, +label = "O=CC=[Pt] + [Pt]C=N <=> N=C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.71836e-08,'m^2/(molecule*s)'), n=0.656336, Ea=(164.218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02461, dn = +|- 0.00313221, dEa = +|- 0.0197266 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *3 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01469273 1.61339721 12.64857587 +Pt 2.83411941 1.61866932 12.57155965 +Pt 5.69084152 1.62097978 12.65435851 +Pt 1.40653599 4.06578107 12.56539848 +Pt 4.26390988 4.07601736 12.58971004 +Pt 7.07777259 4.08580629 12.60538832 +Pt 2.82208412 6.53192229 12.6049552 +Pt 5.65792663 6.52483352 12.64902818 +Pt 8.5284999 6.55682495 12.63582534 +Pt 0.04358528 -0.06657435 14.97322069 +Pt 2.85420655 -0.00107554 14.94292056 +Pt 5.663074 -0.00763865 15.11617486 +Pt 1.44118056 2.43026876 14.90726011 +Pt 4.21398835 2.41731136 14.89102219 +Pt 7.11164302 2.52288515 15.03735392 +Pt 2.79673733 4.83654363 14.85181229 +Pt 5.65571111 4.88103123 14.97543313 +Pt 8.51652695 4.90916018 14.90651704 +O 5.5538083 4.6392029 17.16954785 +C 6.32596592 3.78644686 17.7071488 +C 7.03702121 2.73140172 17.07572537 +H 6.41980719 3.86775871 18.8011618 +H 7.96151322 2.47210736 17.59812721 +N 7.79645299 -0.19173383 16.95459903 +C 6.59217828 0.23916912 16.87100221 +H 6.41195522 1.45813361 17.37331654 +H 8.41225273 -0.02077352 17.74561239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 136, +label = "NN[Pt] + O=[Pt] <=> NN=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.35054e-13,'m^2/(molecule*s)'), n=1.53369, Ea=(48.2774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00749, dn = +|- 0.000961282, dEa = +|- 0.00605413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01643033 1.66361761 12.61514417 +Pt 2.82746202 1.65754752 12.57967734 +Pt 5.67304211 1.67298124 12.63273137 +Pt 1.41881526 4.07667014 12.65413411 +Pt 4.23601424 4.11432033 12.59541742 +Pt 7.06647544 4.09339175 12.62810271 +Pt 2.85928863 6.57459748 12.65981629 +Pt 5.65469497 6.56427347 12.58548356 +Pt 8.50626886 6.55344306 12.55773709 +Pt -0.08225513 0.03530023 14.98433795 +Pt 2.86504715 0.01665925 14.86364386 +Pt 5.59990509 0.03630818 14.92696532 +Pt 1.39284395 2.55627039 14.96515122 +Pt 4.17971003 2.51969612 14.91460904 +Pt 6.96026452 2.57646565 15.02583464 +Pt 2.79329939 4.96322 14.95357232 +Pt 5.59639123 4.99791355 14.92565868 +Pt 8.46206047 4.99704899 14.9226486 +N 7.2716092 3.40133987 17.82173165 +N 7.35720731 2.42040519 16.96754145 +H 7.97255242 3.49036019 18.55220791 +H 6.66873123 4.19386576 17.61180302 +H 8.35874814 1.74855449 16.98333107 +O 9.38484333 1.15731724 16.46265461 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 137, +label = "[Pt]C=N + OC=[Pt] <=> N=C=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83171e-12,'m^2/(molecule*s)'), n=1.51348, Ea=(140.699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01951, dn = +|- 0.0024891, dEa = +|- 0.0156763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,D} {9,S} +8 *3 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02209034 1.63541466 12.62499426 +Pt 2.85369473 1.63896196 12.6344426 +Pt 5.66015176 1.63867835 12.64833319 +Pt 1.41106185 4.07594103 12.59524177 +Pt 4.24548438 4.05840756 12.62978096 +Pt 7.07494333 4.05255693 12.63600806 +Pt 2.83078599 6.52834154 12.57867634 +Pt 5.66050925 6.52950603 12.57235002 +Pt 8.48860639 6.52487136 12.58254522 +Pt 0.00943029 -0.03599861 14.91090544 +Pt 2.81565645 -0.03538914 14.91490734 +Pt 5.65810095 -0.03058805 14.890273 +Pt 1.41190054 2.43169963 14.91051034 +Pt 4.21611735 2.44351993 15.09748858 +Pt 7.12257438 2.44007102 15.10371881 +Pt 2.81625677 4.91037278 14.90756065 +Pt 5.65962382 4.91813653 14.90938512 +Pt 8.4988154 4.90974625 14.92190182 +N 7.7423406 2.33948642 18.04144417 +C 6.97091838 2.37271755 17.06599254 +H 5.74031988 2.38940422 17.23111454 +H 7.34942445 2.31351941 18.98117634 +O 3.80196999 3.40880476 17.80282713 +C 4.28142739 2.36886901 17.0723032 +H 4.15128433 1.39061288 17.55028902 +H 3.52646506 3.11127945 18.68618639 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 138, +label = "OCO[Pt] + C#[Pt] <=> C$[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34076e-11,'m^2/(molecule*s)'), n=0.464192, Ea=(75.3177,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01134, dn = +|- 0.00145218, dEa = +|- 0.0091458 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02223742 1.60074425 12.60167886 +Pt 2.86884329 1.62590322 12.64073748 +Pt 5.67209118 1.60989519 12.59842522 +Pt 1.41380086 4.06737003 12.59011137 +Pt 4.2561008 4.04299712 12.62622871 +Pt 7.07275483 4.07528624 12.59356221 +Pt 2.84702838 6.5147898 12.61348462 +Pt 5.63364121 6.52581644 12.6391042 +Pt 8.48869518 6.52044397 12.59508434 +Pt -0.02075021 -0.03170605 15.18319833 +Pt 2.80366482 -0.06524076 14.93300482 +Pt 5.63181372 -0.12961147 14.94658248 +Pt 1.4605171 2.41697526 14.9220658 +Pt 4.25137953 2.3796634 15.04188849 +Pt 7.14558145 2.46356116 14.91106153 +Pt 2.84119922 4.81047541 14.91631452 +Pt 5.65692836 4.89200984 14.94370916 +Pt 8.5007885 4.85593291 14.92936995 +O 5.67721464 4.22784924 17.71514052 +O 4.91267985 2.02864295 17.15493767 +C 4.9170843 3.07275751 18.09658652 +H 5.31442761 2.6686255 19.03678972 +H 3.89611979 3.43465478 18.23427834 +H 6.62147806 4.01194163 17.75588204 +C 6.91860493 0.87026641 16.07915917 +H 6.05588031 1.38714928 16.95211539 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 139, +label = "O=C(O)O[Pt] + N=[Pt] <=> N#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37482e-10,'m^2/(molecule*s)'), n=0.491117, Ea=(105.339,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00964, dn = +|- 0.00123565, dEa = +|- 0.00778211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00715564 1.63553345 12.68019793 +Pt 2.84209971 1.62796608 12.61608202 +Pt 5.69121704 1.65002397 12.61725314 +Pt 1.43191585 4.09046284 12.55798034 +Pt 4.25977629 4.08298107 12.5819291 +Pt 7.09808894 4.07924894 12.59814886 +Pt 2.86098501 6.56230141 12.62270591 +Pt 5.67265094 6.57530985 12.59211441 +Pt 8.50259286 6.57163436 12.60977587 +Pt 0.01625683 0.03083557 15.14854549 +Pt 2.93648395 0.05643588 15.11478846 +Pt 5.71590098 0.02463871 14.93260956 +Pt 1.46805265 2.5118601 14.92392654 +Pt 4.26768831 2.46224927 14.90867026 +Pt 7.12748555 2.47457023 15.03544893 +Pt 2.83702743 4.91393028 14.90217743 +Pt 5.66766358 4.90949863 14.83844965 +Pt 8.5768321 4.9376679 14.86891408 +O 8.05183226 4.59607685 18.47550558 +O 5.92116965 4.7205664 17.82863093 +O 7.15651161 2.87649138 17.32131721 +C 6.99976538 4.02744687 17.82489267 +H 8.81158343 3.99667751 18.38241472 +N 5.75525475 6.4623844 16.11472707 +H 5.87138186 5.77367429 17.15689965 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 140, +label = "[Pt]#CCC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.52483e-08,'m^2/(molecule*s)'), n=0.576862, Ea=(45.6418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01283, dn = +|- 0.00164259, dEa = +|- 0.010345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *4 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *3 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0048788 1.62501832 12.64043271 +Pt 2.86255462 1.63886865 12.61212533 +Pt 5.68330095 1.64382132 12.66722662 +Pt 1.41153102 4.07599017 12.56921589 +Pt 4.26290829 4.08197486 12.60789056 +Pt 7.07258269 4.0894028 12.61750054 +Pt 2.83660986 6.54911599 12.61795721 +Pt 5.65545105 6.53788555 12.64979344 +Pt 8.52967135 6.57086549 12.62610353 +Pt -0.00820151 -0.06149307 15.09394563 +Pt 2.82622362 -0.02106333 14.92840508 +Pt 5.67968295 -0.0405617 15.11217745 +Pt 1.44727383 2.41638771 14.896428 +Pt 4.19810736 2.38597326 15.05800286 +Pt 7.1645046 2.51447823 15.06429122 +Pt 2.80132303 4.83343119 14.87039726 +Pt 5.64798834 4.97172579 15.06190541 +Pt 8.52980821 4.93663258 14.88570153 +C 6.00903428 3.02823806 17.54142312 +C 5.48477429 3.35718785 16.16754395 +C 7.27150231 2.33975373 17.05151409 +H 5.34530856 2.40385623 18.14811664 +H 6.28483237 3.92362919 18.11380061 +C 7.0795702 -0.11024397 16.55758702 +H 7.04375777 -0.90494754 17.31331783 +H 7.27686343 0.96180039 17.19169461 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 141, +label = "[Pt]N=N + vacantX <=> N=[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.01054e-08,'m^2/(molecule*s)'), n=0.406184, Ea=(172.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04523, dn = +|- 0.0056996, dEa = +|- 0.0358959 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,D} {5,S} +3 *2 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {2,S} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 {3,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02723181 1.66518299 12.63209394 +Pt 2.82533118 1.62282363 12.58826624 +Pt 5.6804125 1.66879876 12.61806024 +Pt 1.39909656 4.10215899 12.61679589 +Pt 4.25702045 4.10626007 12.61408889 +Pt 7.06655771 4.11250329 12.63389612 +Pt 2.83150598 6.55833426 12.57513245 +Pt 5.66121838 6.5315531 12.64630252 +Pt 8.49432699 6.55906295 12.59394496 +Pt -0.00943052 0.05108454 14.90589636 +Pt 2.87005675 0.04653235 15.00146338 +Pt 5.70605171 0.0551364 14.90104894 +Pt 1.47482626 2.41930219 14.93668172 +Pt 4.20139429 2.42565877 14.91213923 +Pt 7.1909409 2.52272075 15.08367761 +Pt 2.82311155 4.93256256 14.88791292 +Pt 5.43533209 4.92373041 15.13691202 +Pt 8.65727266 4.89644325 14.91797735 +N 7.19368143 5.38513194 16.19240803 +N 6.39462087 3.66803397 16.39954271 +H 7.22843352 5.60670991 17.1861392 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 142, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21483e-11,'m^2/(molecule*s)'), n=1.23058, Ea=(173.784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02723, dn = +|- 0.00346158, dEa = +|- 0.021801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00315618 1.65056679 12.60824019 +Pt 2.82864669 1.66548867 12.59081514 +Pt 5.66595424 1.63249783 12.62033992 +Pt 1.43282571 4.08433754 12.6439303 +Pt 4.24339036 4.12014534 12.58495066 +Pt 7.08486393 4.1168215 12.5691233 +Pt 2.8398086 6.58779295 12.69437247 +Pt 5.64286554 6.56919599 12.59758974 +Pt 8.53622722 6.55474971 12.59062869 +Pt 0.05707388 0.09083544 15.09965507 +Pt 2.87772556 0.02308564 14.82149135 +Pt 5.66140536 0.06436809 15.13647402 +Pt 1.41827012 2.5505435 14.98854588 +Pt 4.25373409 2.5388598 14.88681887 +Pt 7.06459251 2.53465033 14.87569866 +Pt 2.86682496 4.98536863 14.95277006 +Pt 5.67532644 4.952212 14.90676974 +Pt 8.49083518 4.95900421 14.91658914 +C 6.51085714 -0.1072635 17.84254717 +C 7.51345094 0.82944402 18.1493583 +C 5.24633253 0.2155908 17.27218423 +H 6.70880992 -1.15765061 18.05151754 +H 8.11875772 0.62358776 19.02413451 +H 7.28028408 1.87711503 17.98510693 +H 4.45791737 -0.51465237 17.4367281 +H 4.91382993 1.24268215 17.40904684 +O 9.81884364 -0.41302368 17.69148877 +O 9.69751931 1.75198292 17.09887125 +C 9.14514463 0.60380036 17.02533944 +H 9.48711074 -1.26790888 17.35884892 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 143, +label = "[Pt]=CCC=[Pt] + C#[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40743e-08,'m^2/(molecule*s)'), n=0.844448, Ea=(156.79,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05773, dn = +|- 0.00723143, dEa = +|- 0.0455434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {11,D} +6 *1 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {5,D} +12 *5 X u0 p0 c0 {6,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01527633 1.63312799 12.65686385 +Pt 2.8199097 1.63864834 12.61460549 +Pt 5.68040648 1.62963395 12.64527319 +Pt 1.40429229 4.05572079 12.61041359 +Pt 4.25483107 4.07851195 12.569246 +Pt 7.08279541 4.08928958 12.58527248 +Pt 2.83369989 6.54332808 12.63947321 +Pt 5.6464369 6.56622743 12.62757786 +Pt 8.50121553 6.58618045 12.66329319 +Pt -0.04484145 -0.15098398 15.10548728 +Pt 2.85730994 -0.01761757 15.01422155 +Pt 5.67680535 -0.03581578 15.15126886 +Pt 1.41920707 2.47782863 15.05126069 +Pt 4.24922413 2.44203867 14.91080035 +Pt 7.03452748 2.53039596 14.9875481 +Pt 2.81827946 4.81183331 14.86159297 +Pt 5.66377492 4.8893782 14.88289494 +Pt 8.50400761 4.927645 14.90426172 +C 7.34590901 1.17135929 17.48718775 +C 7.10767351 2.4341013 16.92066645 +C 7.07056871 -0.04917554 16.67625891 +H 7.27180715 1.06989843 18.57422337 +H 8.71924362 1.20534279 17.13792175 +H 7.10836924 3.32629809 17.5427388 +H 7.04412341 -0.96246475 17.27009757 +C 1.35159044 0.88177408 16.2816863 +H 1.93917466 0.6116329 17.17517118 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 144, +label = "CC(O)=[Pt] + CC#[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25482e-08,'m^2/(molecule*s)'), n=0.583122, Ea=(124.927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01467, dn = +|- 0.00187635, dEa = +|- 0.0118172 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01315985 1.66283189 12.64269343 +Pt 2.82937589 1.64964845 12.58714672 +Pt 5.6706202 1.66034498 12.64292216 +Pt 1.42992368 4.11154059 12.6287045 +Pt 4.22712064 4.11284312 12.62438465 +Pt 7.07528089 4.06255964 12.632603 +Pt 2.82823354 6.55048872 12.60211737 +Pt 5.66310905 6.55632056 12.59385989 +Pt 8.49087337 6.55528748 12.5991602 +Pt 0.04659273 0.03443549 14.94995884 +Pt 2.82715607 0.03850151 14.92804678 +Pt 5.60997348 0.03520941 14.96508807 +Pt 1.42315007 2.49583453 14.93028858 +Pt 4.22354726 2.49526026 14.91491426 +Pt 7.05992263 2.52687562 15.22011742 +Pt 2.82404558 4.92944331 15.12154341 +Pt 5.68083452 4.93742676 14.9143862 +Pt 8.46364854 4.93250945 14.91845425 +O 8.24038103 2.92148902 17.87264293 +C 5.89787114 2.83175834 18.09004458 +C 7.11214763 2.39146312 17.30074685 +H 5.72561963 3.90107568 17.93655209 +H 5.00940187 2.28634689 17.77091729 +H 6.07334658 2.65798326 19.15751531 +H 9.00802023 2.73831775 17.28974513 +C 11.35149791 7.00554045 17.55765593 +C 11.32712959 6.70572264 16.1723866 +H 12.27839485 6.84522415 18.10807975 +H 10.4350114 6.87850338 18.13369578 +H 11.39679873 8.48826691 17.40058917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 145, +label = "NN[Pt] + [Pt]C#N <=> NNC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87832e-12,'m^2/(molecule*s)'), n=0.977345, Ea=(75.4312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01228, dn = +|- 0.00157279, dEa = +|- 0.0099054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,T} +8 *2 C u0 p0 c0 {7,T} {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 *2 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01226442 1.63312566 12.64895713 +Pt 2.83204521 1.62322628 12.57360706 +Pt 5.68943838 1.63305764 12.62104806 +Pt 1.43148001 4.07427887 12.58540516 +Pt 4.27366745 4.08759683 12.6190721 +Pt 7.08283205 4.08419445 12.62720337 +Pt 2.84587631 6.52774668 12.59973491 +Pt 5.67179908 6.51243998 12.6268288 +Pt 8.503909 6.5390797 12.57822994 +Pt 0.04135594 -0.03582353 14.94242188 +Pt 2.86497235 -0.01164251 14.92277192 +Pt 5.68702998 -0.03302502 14.91584724 +Pt 1.46412473 2.43051901 14.93034816 +Pt 4.23505221 2.41207158 14.88932567 +Pt 7.13380177 2.40858877 15.02565354 +Pt 2.85478216 4.88426662 14.92474198 +Pt 5.68850537 4.88556655 15.0672079 +Pt 8.55917151 4.90822519 14.88445655 +N 6.44513875 1.95020748 17.93405299 +N 6.8766833 2.94229567 17.06089085 +H 6.42398246 2.28681236 18.89400557 +H 5.53218176 1.61159173 17.64229993 +H 7.76156934 3.30505235 17.42341796 +N 5.63048815 4.98316383 18.10485948 +C 5.90789178 4.49458413 17.04811652 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 146, +label = "O=C=C[Pt] + 1Ou0p2c0{2,S}{3,S}{5,vdW}2Ou0p2c0{1,S}{4,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + OO[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.02258e-11,'m^2/(molecule*s)'), n=0.436189, Ea=(77.1966,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01045, dn = +|- 0.00133979, dEa = +|- 0.00843794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *2 O u0 p2 c0 {6,S} {9,S} {10,vdW} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {7,S} +10 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00488151 1.63536485 12.64657775 +Pt 2.84452952 1.63620073 12.58239211 +Pt 5.68799279 1.64773316 12.62732282 +Pt 1.42695093 4.09077456 12.57876141 +Pt 4.258307 4.08812089 12.59433845 +Pt 7.09058655 4.06835707 12.61987329 +Pt 2.85160713 6.54466474 12.61240468 +Pt 5.65647158 6.54966847 12.6175962 +Pt 8.50066787 6.5404858 12.57057284 +Pt 0.04239195 -0.01827354 14.98794641 +Pt 2.87292227 0.0093062 14.91547757 +Pt 5.65697332 -0.0063917 14.89531576 +Pt 1.45927349 2.47335131 14.89245487 +Pt 4.24756861 2.45875058 14.91978489 +Pt 7.08028178 2.49046089 15.07685742 +Pt 2.84501394 4.89384662 14.91553639 +Pt 5.68725004 4.90513159 14.91556704 +Pt 8.52341634 4.93165335 14.90326925 +O 8.49105883 4.00377855 18.39929957 +C 7.07260315 2.33556376 17.18398498 +C 7.79227061 3.27170988 17.82416883 +H 6.07927696 2.17776058 17.6039144 +O -0.18381531 0.05877347 17.13962319 +O 1.06959669 0.26956706 17.89656957 +H -0.72090817 1.14062352 17.26911224 +H 1.25431819 -0.65113036 18.15454559 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 147, +label = "CCO[Pt] + N=[Pt] <=> N#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22247e-13,'m^2/(molecule*s)'), n=1.36653, Ea=(48.242,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01642, dn = +|- 0.00209841, dEa = +|- 0.0132157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02260233 1.65632749 12.6301681 +Pt 2.82926668 1.6021508 12.62389178 +Pt 5.68959519 1.66266601 12.64605495 +Pt 1.41278853 4.08846517 12.59702729 +Pt 4.24443018 4.09027918 12.60073061 +Pt 7.07429714 4.10063806 12.5921892 +Pt 2.82925933 6.54674937 12.59212726 +Pt 5.66415411 6.56142663 12.61170436 +Pt 8.48756956 6.56623987 12.60371014 +Pt -0.04081537 0.04114864 14.92262835 +Pt 2.81355892 0.05740246 15.18086243 +Pt 5.67175999 0.03409428 14.92162604 +Pt 1.43186492 2.44613231 14.91808854 +Pt 4.19429296 2.44668773 14.92030118 +Pt 7.04425199 2.48227089 15.0559512 +Pt 2.81863871 4.92364935 14.91773775 +Pt 5.54110545 4.90485868 14.91730672 +Pt 8.58704542 4.91615467 14.89248927 +O 7.25170156 3.34479505 17.05217463 +C 7.03448362 2.64883668 18.28466499 +C 5.60363874 2.16924373 18.4892062 +H 7.73609863 1.80626136 18.32481628 +H 7.31696807 3.35388929 19.0781419 +H 4.89712421 3.0011802 18.4358958 +H 5.33004575 1.43292328 17.7295872 +H 5.50955754 1.69586028 19.47083968 +N 7.06526253 5.55667778 16.03529515 +H 7.10925647 4.66104397 16.85396909 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 148, +label = "CCC=[Pt] + N=[Pt] <=> N[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60453e-13,'m^2/(molecule*s)'), n=1.71324, Ea=(149.615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03008, dn = +|- 0.00381791, dEa = +|- 0.0240451 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02661041 1.67249613 12.66141727 +Pt 2.79822875 1.61083156 12.61472541 +Pt 5.6893341 1.6769893 12.5825698 +Pt 1.40096639 4.10882865 12.64644146 +Pt 4.25803427 4.11004993 12.56899195 +Pt 7.09356681 4.11371382 12.64911399 +Pt 2.8581391 6.55517002 12.57477067 +Pt 5.67142397 6.5398813 12.64345527 +Pt 8.50229152 6.57586549 12.58918405 +Pt 0.06552174 0.04764944 14.94477542 +Pt 2.86559399 0.05755236 15.05436029 +Pt 5.81341212 0.1164461 14.85326281 +Pt 1.45933574 2.50043014 14.9552363 +Pt 4.21901028 2.46342311 14.83137947 +Pt 7.14124297 2.54301056 15.14144278 +Pt 2.9084203 4.95790448 14.91880203 +Pt 5.65515124 4.87065507 15.03302486 +Pt 8.66883152 5.02099088 14.96965618 +C 7.01961451 4.16528611 17.76962999 +C 6.2989228 4.36482831 19.09428771 +C 6.25515027 3.58869865 16.6771017 +H 8.04234103 3.78800593 17.86234718 +H 7.36191477 5.31789982 17.27923806 +H 6.09681275 3.40835751 19.5891315 +H 5.34480707 4.87764016 18.94846546 +H 6.90646096 4.96624009 19.77422539 +H 5.28733368 3.18444263 17.00529943 +N 7.96215395 6.22575487 16.49482486 +H 8.73298265 6.68002464 17.00356917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 149, +label = "[Pt]CCC#[Pt] + [Pt]N=C <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11672e-10,'m^2/(molecule*s)'), n=1.51954, Ea=(141.218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00906, dn = +|- 0.00116238, dEa = +|- 0.00732062 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00568613 1.62418775 12.65339863 +Pt 2.86604683 1.64007934 12.60128803 +Pt 5.68724567 1.65699417 12.64398307 +Pt 1.41723479 4.08886738 12.57117593 +Pt 4.25916237 4.08741401 12.61184198 +Pt 7.08057746 4.07953494 12.63295664 +Pt 2.85535075 6.55179353 12.61721693 +Pt 5.64639343 6.54058769 12.67049036 +Pt 8.49733855 6.54373013 12.57087236 +Pt 0.04348668 -0.05393822 15.09016572 +Pt 2.87467073 -0.00258285 14.9282837 +Pt 5.66136513 -0.0104574 14.89203012 +Pt 1.47447718 2.45544589 14.87365076 +Pt 4.20135393 2.4189237 15.04509175 +Pt 7.1958479 2.48719573 15.1120317 +Pt 2.80725783 4.90168782 14.89742577 +Pt 5.68194927 4.9374953 15.03842861 +Pt 8.5534771 4.95656712 14.90833999 +C 6.01599033 3.06030591 17.5749666 +C 7.42637919 2.67455366 17.16355438 +C 5.56324458 3.30563919 16.14962336 +H 5.44511983 2.23017095 18.00670567 +H 5.93021677 3.9346606 18.23139496 +H 8.2009722 3.38319761 17.47335133 +H 7.96921041 1.20433503 17.31507849 +N 8.29130216 0.13088676 17.11513236 +C 8.21693254 -0.71797691 18.0631579 +H 7.96677237 -0.37968507 19.0686429 +H 8.38924226 -1.77510705 17.88770234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 150, +label = "O=CC=[Pt] + O=C=C[Pt] <=> O=CC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23249e-06,'m^2/(molecule*s)'), n=0.789729, Ea=(218.506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0605, dn = +|- 0.00756791, dEa = +|- 0.0476625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02229644 1.65596918 12.63586368 +Pt 2.84170542 1.61355587 12.65071531 +Pt 5.6785946 1.64679572 12.61395144 +Pt 1.43415932 4.07398424 12.56587132 +Pt 4.2801634 4.098891 12.63327584 +Pt 7.07146802 4.0911235 12.62164027 +Pt 2.83587758 6.53952544 12.57815261 +Pt 5.66844251 6.54067334 12.63853111 +Pt 8.47971504 6.55609918 12.60932647 +Pt -0.00787047 0.03135368 14.90614157 +Pt 2.8783956 -0.00065163 15.14707068 +Pt 5.69567467 -0.00330121 14.89706626 +Pt 1.43413669 2.45402215 14.94811801 +Pt 4.208027 2.42308959 14.94128829 +Pt 7.14641191 2.45231012 15.07757651 +Pt 2.79829155 4.9102291 14.90217199 +Pt 5.5849353 4.95778038 15.07123343 +Pt 8.55854304 4.90322429 14.85111145 +O 4.16782233 3.46223917 18.03662263 +C 4.95415825 2.77556548 17.39707395 +C 5.97606778 3.35018266 16.42609631 +H 5.114985 1.70454803 17.60877053 +H 6.52040769 4.19469257 17.16835073 +O 7.9907987 6.87406972 17.90545677 +C 6.08878004 5.66054372 16.9347205 +C 7.22115654 6.5545888 17.03705507 +H 5.26511239 5.80881197 17.6319078 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 151, +label = "[Pt]CCC#[Pt] + CC(C)=[Pt] <=> [Pt]CCC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57387e-06,'m^2/(molecule*s)'), n=0.617527, Ea=(175.706,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.00235313, dEa = +|- 0.01482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *6 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00145951 1.67131209 12.62182811 +Pt 2.84970134 1.6765277 12.5781955 +Pt 5.68400095 1.67809339 12.63367943 +Pt 1.40459155 4.12573581 12.64549321 +Pt 4.25568392 4.07189769 12.62864409 +Pt 7.12266245 4.10500447 12.69183629 +Pt 2.81793828 6.57039218 12.62297835 +Pt 5.65014014 6.53484579 12.55077582 +Pt 8.521622 6.53983216 12.62240487 +Pt 0.03772137 0.032347 14.90049252 +Pt 2.7854236 0.03201246 14.78603013 +Pt 5.74987023 0.09938809 15.01789989 +Pt 1.46600323 2.49491078 14.91082096 +Pt 4.2651836 2.47442721 15.1420904 +Pt 7.19594011 2.55314029 15.1309649 +Pt 2.88637409 4.94557785 14.90613351 +Pt 5.66417701 4.93235061 14.91394606 +Pt 8.53470269 5.00316749 15.21427504 +C 5.78378883 1.73203403 17.6725283 +C 7.11613099 2.34288655 17.21097104 +C 4.96414395 1.19704221 16.52070841 +H 5.97196579 0.91664027 18.38610901 +H 5.17898017 2.48254358 18.19840015 +H 7.25602625 3.3405884 17.62375221 +H 7.96153811 1.70633997 17.47480793 +C 9.7543705 4.81785158 17.96886487 +C 7.85616264 6.43791286 17.72043843 +C 8.64915951 5.40679063 17.14047793 +H 9.50767685 4.84635596 19.03613544 +H 10.67149331 5.40631896 17.81309485 +H 9.99691031 3.7963621 17.67406719 +H 7.91999312 6.54222965 18.80688057 +H 6.85062866 6.59625851 17.33120888 +H 8.38164673 7.51072912 17.18943988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 152, +label = "O=C=C[Pt] + [Pt] <=> C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00582337,'m^2/(molecule*s)'), n=-1.21387, Ea=(83.3985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01294, dn = +|- 0.00165645, dEa = +|- 0.0104323 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01975119 1.64829663 12.62682387 +Pt 2.82437429 1.63287912 12.56186838 +Pt 5.67968017 1.6435903 12.60771608 +Pt 1.41522928 4.09831113 12.60958027 +Pt 4.26366193 4.10006793 12.61026767 +Pt 7.08760787 4.10287432 12.6261081 +Pt 2.83410158 6.5445951 12.59781959 +Pt 5.65965799 6.51490844 12.6509894 +Pt 8.50313109 6.53623108 12.61531801 +Pt 0.00730315 0.05325147 14.92701333 +Pt 2.86497837 0.06007186 14.92290062 +Pt 5.68971557 0.03872635 14.93647236 +Pt 1.46046086 2.46420986 14.91636733 +Pt 4.22539704 2.44657601 14.88382198 +Pt 7.10864109 2.4835825 15.01759179 +Pt 2.85297563 4.93298899 14.92010798 +Pt 5.67092502 4.97253932 15.06136046 +Pt 8.59534789 4.97618158 15.02820974 +O 8.54379733 4.65330157 17.91961219 +C 6.68007673 3.77891326 16.59267895 +C 7.96563051 4.46487726 16.88278279 +H 6.20090392 3.2709959 17.43267592 +H 5.64341758 4.90184622 16.69015091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 153, +label = "CC(O)=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.17427e-07,'m^2/(molecule*s)'), n=-0.268853, Ea=(112.219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02191, dn = +|- 0.00279203, dEa = +|- 0.0175841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02828645 1.61816389 12.66333737 +Pt 2.82904243 1.62534356 12.58149201 +Pt 5.68261242 1.62268324 12.65594518 +Pt 1.42567651 4.07553186 12.60302474 +Pt 4.23544332 4.07584867 12.6086788 +Pt 7.07002988 4.05070833 12.60010103 +Pt 2.83505587 6.51950767 12.61778213 +Pt 5.64374413 6.54957413 12.6239639 +Pt 8.49964349 6.55263082 12.60173088 +Pt 0.00328563 -0.03641875 15.08131409 +Pt 2.82145948 -0.02517448 14.93375083 +Pt 5.64111859 -0.05940443 15.00089834 +Pt 1.41869797 2.39669574 14.90000697 +Pt 4.24293071 2.39635046 14.91019018 +Pt 7.07950756 2.52935752 15.13918491 +Pt 2.83541879 4.75526223 15.03419937 +Pt 5.66797977 4.90492255 14.9044473 +Pt 8.47272482 4.90983174 14.86684423 +O 8.19312832 3.27637119 17.63783826 +C 6.42376396 1.70739736 17.93603682 +C 7.18879888 2.56035709 17.10551008 +H 5.38253565 1.55662905 17.67053072 +H 6.62415894 1.73719751 19.00893481 +H 6.84555574 0.50933477 17.37498864 +H 8.17449193 3.23925936 18.6127264 +O 11.27918375 4.93314109 18.00440545 +C 11.29784976 5.50841449 16.9533814 +C 11.28233553 6.87181821 16.4474759 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 154, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41229e-08,'m^2/(molecule*s)'), n=0.770514, Ea=(219.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03659, dn = +|- 0.00463042, dEa = +|- 0.0291623 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03622494 1.61067438 12.56866016 +Pt 2.83795428 1.62507478 12.57528151 +Pt 5.6406428 1.61043905 12.56889889 +Pt 1.40620034 4.11211536 12.62256598 +Pt 4.26957818 4.11203986 12.62144036 +Pt 7.08444431 4.2055842 12.54115956 +Pt 2.83864578 6.55249807 12.63974292 +Pt 5.62875146 6.55610428 12.76316196 +Pt 8.54280918 6.55509604 12.76265311 +Pt 0.00666798 0.00580887 15.14323321 +Pt 2.84288089 0.03381852 14.99810603 +Pt 5.67684578 0.00196457 15.14257404 +Pt 1.45910788 2.4447351 14.89022428 +Pt 4.22638925 2.4443621 14.88925961 +Pt 7.08767315 2.55819721 14.63893132 +Pt 2.84250994 4.86789904 14.92602117 +Pt 5.66089934 4.91012551 15.20700422 +Pt 8.51656947 4.90737163 15.20938675 +C 7.08294429 3.08387926 17.40607659 +C 7.09647221 3.43600637 18.70120154 +C 7.08504926 3.84321633 16.22231626 +H 7.08118574 1.69307525 17.04556802 +H 7.11393146 4.48021639 19.00701087 +H 7.099145 2.69539965 19.49346527 +N 7.08663823 0.43647887 16.63844549 +C 7.08988676 -0.41342962 17.84214981 +H 7.97907242 -0.17593766 18.43835623 +H 6.19612515 -0.18917244 18.4360877 +H 7.0993677 -1.47802469 17.59956649 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 155, +label = "[Pt]CCC=[Pt] + C=CC[Pt] <=> C=CC=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76773e-05,'m^2/(molecule*s)'), n=-0.434333, Ea=(163.831,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01606, dn = +|- 0.00205282, dEa = +|- 0.0129286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *1 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *2 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *3 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03913426 1.6448449 12.61287366 +Pt 2.82394262 1.62178154 12.64722688 +Pt 5.6418745 1.64657101 12.63929851 +Pt 1.40021277 4.08842052 12.58039769 +Pt 4.23361749 4.05923797 12.62625694 +Pt 7.06187584 4.05714178 12.63964568 +Pt 2.82751642 6.53424445 12.56097413 +Pt 5.67963083 6.55425432 12.62527555 +Pt 8.46166436 6.53555782 12.61391845 +Pt -0.03021399 -0.00146694 14.8914331 +Pt 2.8295686 0.02022558 15.14161907 +Pt 5.6603392 -0.02512742 14.85939663 +Pt 1.35677889 2.46778908 14.88643626 +Pt 4.2036752 2.49238001 15.06922235 +Pt 7.02993359 2.44311497 15.1511776 +Pt 2.79211648 4.9275958 14.90661437 +Pt 5.64206995 4.93538558 14.89898002 +Pt 8.46979519 4.89029856 14.92193957 +C 5.48576642 2.71603069 17.80167586 +C 6.78677708 2.16684158 17.21703878 +C 4.20123893 2.45240644 17.05601463 +H 5.53804227 3.81558482 17.84173656 +H 5.38792987 2.3832816 18.84969794 +H 7.64809575 2.65400304 17.68208361 +H 6.85872794 1.08864944 17.38297649 +H 3.32552396 2.9202133 17.5177681 +C 1.91262814 0.21788763 18.00678387 +C 3.08490157 0.08757028 17.141676 +C 1.68587238 -0.59323315 19.05686718 +H 1.18132569 0.97640337 17.74411754 +H 3.84984798 -0.6023921 17.50981625 +H 3.77063512 1.20487977 17.24146105 +H 0.77708674 -0.51301902 19.64157644 +H 2.3848797 -1.3757547 19.33375796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 156, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=CC=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29288e-06,'m^2/(molecule*s)'), n=-1.17314, Ea=(115.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02209, dn = +|- 0.00281449, dEa = +|- 0.0177256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.008885 1.59140418 12.65032957 +Pt 2.83630365 1.64100121 12.57694097 +Pt 5.66824342 1.63713522 12.58436143 +Pt 1.44103659 4.08129069 12.61029164 +Pt 4.25287257 4.11086374 12.66552509 +Pt 7.05675497 4.08425976 12.61532371 +Pt 2.84402535 6.53289861 12.61893837 +Pt 5.65562717 6.52990013 12.63676806 +Pt 8.499459 6.53048688 12.57376823 +Pt 0.04238287 -0.02801874 15.12825579 +Pt 2.87651996 0.02574864 14.87301952 +Pt 5.6543226 0.02064418 14.88700849 +Pt 1.42770337 2.44632739 14.93650438 +Pt 4.25466582 2.44246319 14.8965188 +Pt 7.10104377 2.43682344 14.92628362 +Pt 2.78289688 4.89771298 15.06148412 +Pt 5.71933737 4.88158309 15.1075825 +Pt 8.50341278 4.8855096 14.88378062 +C 4.79684394 3.27577058 18.27067316 +C 5.6100869 4.50961041 18.17826897 +C 5.81360775 5.34073954 17.10453052 +H 4.20673331 3.09099462 17.37122872 +H 5.45705065 2.4098524 18.41820893 +H 4.13666613 3.31271644 19.1461782 +H 6.09340819 4.81566699 19.11015146 +H 6.49058592 6.17082452 17.29668957 +C 2.12911208 5.41730444 17.99463395 +C 2.95463261 5.62134984 16.94625157 +C 4.07708595 6.52454325 16.93867623 +H 1.22502402 4.82662105 17.91584993 +H 2.3570065 5.86352849 18.9614855 +H 4.30950265 7.14772011 17.80432356 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 157, +label = "O=CC=[Pt] + C=C=[Pt] <=> O=CC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000692927,'m^2/(molecule*s)'), n=-0.133938, Ea=(120.541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08977, dn = +|- 0.0110757, dEa = +|- 0.0697545 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06653419 1.66910145 12.6753543 +Pt 2.79879544 1.66326983 12.63920549 +Pt 5.61676316 1.65553584 12.60872674 +Pt 1.38918302 4.06862381 12.63832779 +Pt 4.21333789 4.10379921 12.62864586 +Pt 7.03290865 4.11157975 12.60897977 +Pt 2.82918865 6.56400209 12.63558784 +Pt 5.61759534 6.54815122 12.64265936 +Pt 8.46921357 6.54840906 12.5739292 +Pt -0.066493 0.02477087 15.13258557 +Pt 2.81411482 0.00458381 14.90780198 +Pt 5.595416 -0.0033782 14.90728647 +Pt 1.35939845 2.48027273 15.12701818 +Pt 4.12448791 2.45929771 15.03678703 +Pt 7.03567335 2.46875828 14.9884724 +Pt 2.73521701 4.95231694 14.93866122 +Pt 5.58923073 4.99569937 15.046693 +Pt 8.45474999 4.95176814 14.90794352 +O 5.80496113 2.9565021 18.57681465 +C 5.13531322 3.46347104 17.69019275 +C 5.48701294 3.36222856 16.23428087 +H 4.2085353 4.02870872 17.89381449 +H 6.70543481 2.65678957 16.59484444 +C 9.26063276 1.18985483 17.87260806 +C 9.25049091 1.19163063 16.54418529 +H 8.74885917 0.41876346 18.44494891 +H 9.74394066 1.98542773 18.43425573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 158, +label = "[Pt]=CCC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7958e-11,'m^2/(molecule*s)'), n=0.572584, Ea=(164.112,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03057, dn = +|- 0.00387953, dEa = +|- 0.0244332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *1 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *3 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06221246 1.66278661 12.66497887 +Pt 2.79360161 1.65210376 12.56641266 +Pt 5.67086675 1.66303685 12.60214871 +Pt 1.43502962 4.1430328 12.58619612 +Pt 4.25738153 4.1459858 12.61253871 +Pt 7.05389347 4.12188898 12.68474651 +Pt 2.84466116 6.54796227 12.66933113 +Pt 5.64411466 6.53900086 12.6602026 +Pt 8.47156392 6.58464012 12.59023013 +Pt -0.05388038 0.13958574 15.03604013 +Pt 2.84925118 0.12002285 14.9425184 +Pt 5.64996809 0.03615538 14.91677753 +Pt 1.36699384 2.56367259 14.87561918 +Pt 4.22109868 2.47096744 14.80204581 +Pt 7.00562235 2.53240272 15.19585505 +Pt 2.84014583 4.9316457 15.22734411 +Pt 5.85913732 5.03278925 15.40702799 +Pt 8.59995206 4.98134036 14.87867303 +C 4.94792428 3.45603146 17.42674795 +C 6.36620034 3.57934872 16.83203308 +C 4.23934729 3.89056549 16.16173715 +H 4.66100992 2.45686084 17.78127226 +H 4.81927868 4.17734514 18.24752947 +H 7.1594441 3.83380359 17.53559895 +C 6.22628764 7.43213295 18.96832792 +C 5.98860754 7.1368624 17.70816618 +C 5.56391258 6.78099908 16.50528225 +H 5.65530038 6.95593223 19.76285575 +H 6.97761611 8.14548226 19.29396935 +H 4.21371604 7.21273862 16.65525164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 159, +label = "N=[Pt] + O=[Pt] <=> N#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60953e-06,'m^2/(molecule*s)'), n=0.371371, Ea=(156.23,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00805, dn = +|- 0.00103253, dEa = +|- 0.00650282 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 *1 O u0 p2 c0 {5,D} +5 *2 X u0 p0 c0 {4,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,T} +5 *5 X u0 p0 c0 {4,T} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00133435 1.65417536 12.59625897 +Pt 2.83772273 1.65367837 12.59498349 +Pt 5.66631161 1.6596714 12.6100234 +Pt 1.41846822 4.11427599 12.58529501 +Pt 4.25324127 4.13191689 12.60521854 +Pt 7.07668794 4.13127651 12.60587871 +Pt 2.80139301 6.58844126 12.64906178 +Pt 5.66396731 6.52672826 12.61868594 +Pt 8.52601584 6.58578783 12.64337516 +Pt 0.04224933 0.02336368 14.91717809 +Pt 2.80738913 0.02352066 14.91236838 +Pt 5.68346854 0.06899759 15.18888145 +Pt 1.42479469 2.50082556 14.89517442 +Pt 4.14667704 2.50166407 14.90141691 +Pt 7.19797683 2.49652252 14.90492271 +Pt 2.81535289 4.97834259 14.91458399 +Pt 5.67382925 5.00553711 15.17234482 +Pt 8.52780156 4.97989013 14.9132855 +N 5.67527679 3.15241343 16.02990708 +H 5.65800578 2.31812857 16.81762912 +O 5.61272528 0.85718337 16.93381516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 160, +label = "O=C=C[Pt] + [Pt]N=N <=> N=NC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.15114e-06,'m^2/(molecule*s)'), n=0.15819, Ea=(96.9981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02412, dn = +|- 0.00307078, dEa = +|- 0.0193397 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *2 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03553146 1.63509351 12.63001788 +Pt 2.84584316 1.64002117 12.61388754 +Pt 5.66310884 1.6399858 12.65182923 +Pt 1.41216778 4.0773102 12.58906712 +Pt 4.25722966 4.06883753 12.65898332 +Pt 7.06767555 4.08167999 12.61689019 +Pt 2.82869433 6.52499444 12.58413797 +Pt 5.64842177 6.51609509 12.60116233 +Pt 8.48992989 6.53102711 12.58861992 +Pt -0.00872149 -0.03913912 14.92916982 +Pt 2.7996893 -0.03829221 14.90343296 +Pt 5.6582217 -0.04878801 14.90307048 +Pt 1.38526371 2.41795099 14.90649891 +Pt 4.15172554 2.39107883 15.06721659 +Pt 7.05544753 2.42110722 15.04232384 +Pt 2.80518775 4.89520662 14.91421238 +Pt 5.65405654 4.91823611 15.05649731 +Pt 8.50408096 4.89508509 14.92054092 +O 5.99165529 5.09934012 17.94590135 +C 6.77359977 3.08939322 16.84145527 +C 6.18932906 4.41738012 16.96206831 +H 7.15287139 2.58337078 17.73140289 +N 3.62628089 2.36395459 17.92582521 +N 4.44543877 2.45834939 17.04122884 +H 4.03378398 2.52520594 18.86758756 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 161, +label = "OC=[Pt] + O[Pt] <=> O=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49774e-19,'m^2/(molecule*s)'), n=2.31005, Ea=(120.76,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05094, dn = +|- 0.00640092, dEa = +|- 0.0403128 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00689202 1.62542285 12.62873533 +Pt 2.83866104 1.63326698 12.57437463 +Pt 5.68410488 1.62753768 12.62080992 +Pt 1.40258098 4.09364335 12.64682633 +Pt 4.27521328 4.09475559 12.64373472 +Pt 7.08532045 4.05421649 12.61113733 +Pt 2.83845121 6.52327149 12.59425184 +Pt 5.6702703 6.52568484 12.58454537 +Pt 8.50176855 6.52479357 12.58483037 +Pt 0.02742587 -0.06437869 14.9156114 +Pt 2.85245439 0.01914394 14.87897613 +Pt 5.67796046 -0.0542362 14.90824444 +Pt 1.45942941 2.39207148 14.93682416 +Pt 4.24373952 2.3948304 14.93775877 +Pt 7.11625264 2.31763894 15.08491564 +Pt 2.84647408 4.85733217 14.94265636 +Pt 5.62095644 4.82079478 14.93790362 +Pt 8.56438409 4.81956902 14.94274166 +O 6.07387279 2.13681604 17.85601774 +C 7.1102221 2.60683391 17.12590304 +H 8.03776225 2.36136388 17.65121469 +H 5.23612881 2.30394537 17.37451346 +O 7.09625021 5.09708695 16.42935875 +H 7.07796813 3.92659228 16.90043134 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 162, +label = "C=C(O)[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08929e-14,'m^2/(molecule*s)'), n=1.52992, Ea=(-41.2909,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04004, dn = +|- 0.0050581, dEa = +|- 0.0318558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00222209 1.61426011 12.64929063 +Pt 2.84240369 1.65805821 12.60424667 +Pt 5.65580533 1.65537571 12.61990824 +Pt 1.40190713 4.08640566 12.57237561 +Pt 4.25648516 4.09539397 12.61886878 +Pt 7.05787931 4.10643657 12.63580617 +Pt 2.84374479 6.56723626 12.61426478 +Pt 5.66482991 6.55679512 12.61681944 +Pt 8.50341791 6.55122518 12.59225462 +Pt 0.01783354 0.02476106 15.12195888 +Pt 2.87197831 0.05390759 14.90264415 +Pt 5.66498442 0.0404057 14.93684086 +Pt 1.4307261 2.47811614 14.92756195 +Pt 4.26292321 2.47865334 15.06269476 +Pt 7.09735219 2.46765207 14.94080096 +Pt 2.77767633 4.92596722 14.8583487 +Pt 5.70159512 4.92906731 15.02372261 +Pt 8.50848774 4.92998291 14.92430195 +O 4.49297423 4.2420946 17.50390482 +C 4.59880223 6.63965619 17.08907387 +C 4.87524205 5.21760977 16.79683577 +H 5.4767861 7.17287029 17.45635234 +H 3.72534722 6.78141151 17.72785476 +H 4.4119029 3.22717661 16.65320552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 163, +label = "NC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31473e-20,'m^2/(molecule*s)'), n=3.11116, Ea=(175.244,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04686, dn = +|- 0.00590047, dEa = +|- 0.037161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01961522 1.65536449 12.62915706 +Pt 2.813099 1.63079251 12.57886446 +Pt 5.68088114 1.65394259 12.61559372 +Pt 1.43319671 4.09853788 12.5784616 +Pt 4.25697188 4.09590742 12.63501103 +Pt 7.07484796 4.10318841 12.62617961 +Pt 2.83062111 6.56722194 12.62356261 +Pt 5.68382072 6.53212227 12.67683749 +Pt 8.50931977 6.56907232 12.60084005 +Pt 0.01337165 0.02768097 14.95254741 +Pt 2.79601279 0.02237278 15.00354427 +Pt 5.73373474 0.04041949 15.034892 +Pt 1.39798414 2.50347206 14.91850592 +Pt 4.17705105 2.52917132 14.87663307 +Pt 7.14207182 2.53925786 15.06032363 +Pt 2.84720883 4.9659125 14.93707976 +Pt 5.6948335 4.90712709 15.12521352 +Pt 8.5690859 4.96020911 14.86478135 +N 5.60751518 3.05233483 17.53103988 +C 6.40907174 3.74646491 16.77347188 +H 5.84380308 3.05701821 18.52545609 +H 4.74537264 1.92369222 16.7672293 +H 7.22623582 4.31005818 17.23836711 +O 4.07999532 -0.81751092 18.01593763 +C 3.74556274 0.24689279 17.51379989 +C 4.33802253 0.83760217 16.26060587 +H 3.00979166 0.91779326 17.99834257 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 164, +label = "C=C=C[Pt] + N[Pt] <=> C=C=C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39836e-13,'m^2/(molecule*s)'), n=1.41929, Ea=(56.3989,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01623, dn = +|- 0.00207448, dEa = +|- 0.013065 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04565419 1.64047554 12.66918321 +Pt 2.84917559 1.64050699 12.60703875 +Pt 5.6695565 1.63496411 12.61173569 +Pt 1.40813562 4.07687986 12.61270233 +Pt 4.27085987 4.0475472 12.63068923 +Pt 7.09342904 4.0690174 12.66367088 +Pt 2.85088668 6.50944585 12.56113092 +Pt 5.65643537 6.50362007 12.59206028 +Pt 8.49164198 6.50675298 12.58760438 +Pt 0.02140325 -0.0566427 14.93370305 +Pt 2.81002767 -0.05399563 14.87277704 +Pt 5.7096461 -0.07175196 14.82105878 +Pt 1.41766479 2.3820778 14.91974269 +Pt 4.14777815 2.32404186 15.04822361 +Pt 7.12207162 2.34007153 15.14195474 +Pt 2.88121342 4.86475295 14.89945927 +Pt 5.67590149 4.93397475 14.98648263 +Pt 8.63063093 4.88921311 15.00278724 +C 4.54421057 1.95270496 17.16343852 +C 5.63999307 2.66260255 16.63286134 +C 6.24133074 3.87823543 16.59905808 +H 4.61052625 0.88692347 17.33644435 +H 3.87195758 2.49494784 17.82421085 +H 7.31458778 4.41066401 17.16330468 +N 8.54936386 4.91666 17.10049509 +H 9.28612669 4.33064036 17.49023756 +H 8.66906944 5.8554238 17.4759357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 165, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29243e-20,'m^2/(molecule*s)'), n=2.57647, Ea=(58.5694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02118, dn = +|- 0.00270043, dEa = +|- 0.0170072 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02608248 1.66811872 12.63522493 +Pt 2.80361635 1.64213899 12.54012937 +Pt 5.70097843 1.63940695 12.61275886 +Pt 1.4537657 4.12795623 12.61426628 +Pt 4.25031439 4.16496665 12.58722522 +Pt 7.09068821 4.12198562 12.63478934 +Pt 2.80613415 6.55411137 12.76622799 +Pt 5.64557781 6.54214771 12.64910971 +Pt 8.52273187 6.58761309 12.61667585 +Pt 0.03935955 0.09673681 14.97334488 +Pt 2.84983322 0.07492137 14.89766524 +Pt 5.71118386 0.09088819 15.23387775 +Pt 1.43120698 2.50857312 14.90476526 +Pt 4.21545133 2.48995429 14.72733922 +Pt 7.17115393 2.55481606 15.1140984 +Pt 2.89911586 4.97278392 15.32045167 +Pt 5.82034705 5.00526883 15.15410303 +Pt 8.64240956 5.01359255 14.88538459 +C 5.17102661 3.41152927 17.28283751 +C 6.51131634 3.68720034 16.68374527 +C 4.3310757 3.86799157 16.14509925 +H 4.97666355 3.84741973 18.26874667 +H 7.30109097 4.04708307 17.34359719 +N 5.4332146 -0.21078667 18.09840924 +C 5.32920677 0.59503971 17.06385988 +H 5.24027462 0.11792473 19.03744876 +H 5.71158406 -1.18519059 17.99477196 +H 5.09723593 2.12613169 17.37010972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 166, +label = "CN[Pt] + O=C=C[Pt] <=> CN=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.90623e-08,'m^2/(molecule*s)'), n=0.848193, Ea=(170.668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02498, dn = +|- 0.00317865, dEa = +|- 0.0200191 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01807693 1.62005154 12.66774608 +Pt 2.82637831 1.63369655 12.57953351 +Pt 5.68430581 1.62739049 12.6793708 +Pt 1.40856626 4.07921398 12.58005356 +Pt 4.24298384 4.08034875 12.5776126 +Pt 7.08570262 4.05695516 12.61152739 +Pt 2.83438922 6.54222655 12.61623885 +Pt 5.65322498 6.55906262 12.59011488 +Pt 8.51709233 6.56731227 12.62888574 +Pt -0.00580252 -0.03531778 15.06705559 +Pt 2.79789491 0.00893988 14.93069306 +Pt 5.6467458 -0.00628101 15.08369812 +Pt 1.40189903 2.44689553 14.91210132 +Pt 4.18901836 2.45149343 14.90476005 +Pt 7.00123294 2.526624 15.09085318 +Pt 2.79880033 4.86719623 14.89260684 +Pt 5.64086487 4.93844766 14.85783817 +Pt 8.48164885 4.9337849 14.89179551 +N 7.0296895 2.41683039 17.0407558 +C 6.2012878 3.28297362 17.85175683 +H 6.45323784 4.3334297 17.66305852 +H 5.12469086 3.17237324 17.64841455 +H 6.39032341 3.05150001 18.90736408 +H 6.64981507 1.14505187 17.22399017 +O 8.55883376 -0.88010926 17.84445826 +C 6.41256059 -0.09906545 16.96773937 +C 7.83770597 -0.49611324 16.95653053 +H 5.80071221 -0.57996925 17.73660055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 167, +label = "O=C=[Pt] + O=[Pt] <=> O=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10214e-05,'m^2/(molecule*s)'), n=-0.0815838, Ea=(96.447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00269, dn = +|- 0.000346098, dEa = +|- 0.00217972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {3,D} {5,D} +5 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 *4 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00802743 1.62984079 12.58375687 +Pt 2.83572105 1.59922667 12.63670022 +Pt 5.67275307 1.63866378 12.58386486 +Pt 1.3943461 4.0900674 12.63632692 +Pt 4.27798 4.09319868 12.61573626 +Pt 7.08448064 4.09263316 12.62565528 +Pt 2.84955902 6.52813042 12.58333305 +Pt 5.68098411 6.52688066 12.6242207 +Pt 8.50641244 6.53345185 12.59568556 +Pt 0.03901067 0.02070362 14.90615993 +Pt 2.9056335 0.07334246 14.990515 +Pt 5.75828134 0.03404053 14.88254349 +Pt 1.44500951 2.44964959 14.92822012 +Pt 4.26887853 2.43508747 14.93096103 +Pt 7.12911984 2.44853777 14.9093654 +Pt 2.84194561 4.8974643 14.92749654 +Pt 5.56427801 4.83119884 15.0032698 +Pt 8.60742081 4.89901247 14.9954232 +O 5.85289611 5.04564627 18.00551452 +C 6.00065229 5.10371235 16.85800233 +O 7.69530258 6.0602757 16.43130508 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 168, +label = "CCC=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.85008e-14,'m^2/(molecule*s)'), n=1.72387, Ea=(119.011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02886, dn = +|- 0.00366565, dEa = +|- 0.0230862 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03030375 1.65840957 12.650424 +Pt 2.80731198 1.59389918 12.61462458 +Pt 5.68060835 1.63456239 12.64214523 +Pt 1.4374109 4.07535708 12.55976144 +Pt 4.25499044 4.10574915 12.58067026 +Pt 7.06282849 4.08451939 12.60267084 +Pt 2.81587241 6.56125578 12.62595157 +Pt 5.66425839 6.5355097 12.65414017 +Pt 8.49130315 6.56608121 12.59683905 +Pt 0.00407143 0.03153829 14.94190201 +Pt 2.81634621 0.00820512 15.09083659 +Pt 5.68622564 0.0634982 15.00121477 +Pt 1.41675663 2.48169738 14.93597699 +Pt 4.18558931 2.47657856 14.84209239 +Pt 7.09858496 2.5446579 15.12723206 +Pt 2.85209972 4.9241508 14.9133864 +Pt 5.66700555 4.91125118 15.02909559 +Pt 8.58399285 4.93658265 14.7979355 +C 7.25960024 4.39446058 17.58758496 +C 7.05238416 4.18373146 19.07694714 +C 6.33411829 3.77355296 16.67293884 +H 8.31219823 4.37188787 17.28569752 +H 7.19138331 5.75771991 17.36417362 +H 7.34844983 3.16721113 19.36015121 +H 6.00559219 4.32045687 19.35832522 +H 7.66349304 4.87822145 19.66016156 +H 5.452799 3.34984425 17.1624091 +O 5.43321374 0.06738814 17.1997751 +C 4.27739243 0.09548661 17.71664242 +C 3.02821636 -0.22194639 17.09729501 +H 4.2576501 0.31857387 18.79627811 +H 2.15349718 0.08532102 17.67562313 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 169, +label = "CC=[Pt] + ON[Pt] <=> CC[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0203e-16,'m^2/(molecule*s)'), n=1.31398, Ea=(91.2822,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03581, dn = +|- 0.00453264, dEa = +|- 0.0285465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02675204 1.6245375 12.69720583 +Pt 2.82800456 1.63860859 12.5744121 +Pt 5.68623199 1.64871172 12.62930745 +Pt 1.41755913 4.08505972 12.57536911 +Pt 4.25423082 4.0938116 12.58691605 +Pt 7.08736612 4.06133372 12.62727568 +Pt 2.8442988 6.54739253 12.62166372 +Pt 5.64903494 6.55847062 12.61888647 +Pt 8.49712761 6.54312554 12.56756797 +Pt 0.04754587 -0.04491257 15.06882861 +Pt 2.87619507 0.00738363 14.90653984 +Pt 5.65951859 -0.00864958 14.90284806 +Pt 1.4421859 2.46397169 14.90383293 +Pt 4.23142917 2.45191061 14.88870393 +Pt 7.06709548 2.49732819 15.15769472 +Pt 2.83172843 4.88612221 14.90482355 +Pt 5.68153049 4.91773963 14.89979793 +Pt 8.52856366 4.9330779 14.90236096 +C 5.85620224 2.31657644 17.9947852 +C 6.95739492 2.77783686 17.09257251 +H 5.00144946 3.00096556 17.89370078 +H 5.49178902 1.31568314 17.75668938 +H 6.17910875 2.35365689 19.04186353 +H 7.51120219 3.64491548 17.46440852 +O 0.24273597 0.97912901 17.78774991 +N -0.00603074 -0.1540749 17.09379608 +H -0.89734425 -0.55709308 17.40650911 +H -0.41411822 1.75958633 17.45127111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 170, +label = "O=C[Pt] + O=C[Pt] <=> O=C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.70111e-17,'m^2/(molecule*s)'), n=1.5374, Ea=(96.0136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01534, dn = +|- 0.00196185, dEa = +|- 0.0123557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02937389 1.63724059 12.64089598 +Pt 2.81702268 1.64273737 12.58143661 +Pt 5.66637434 1.6571157 12.63580985 +Pt 1.39868875 4.09537766 12.58335152 +Pt 4.22866768 4.09705385 12.59774865 +Pt 7.06098467 4.07281764 12.6302166 +Pt 2.82876924 6.55447049 12.61958793 +Pt 5.6345272 6.55500568 12.6070312 +Pt 8.47668682 6.54540175 12.57378285 +Pt -0.04389827 -0.0101556 15.0760856 +Pt 2.78948918 0.01647642 14.91119203 +Pt 5.60602067 0.00037653 14.90263688 +Pt 1.38543835 2.46287434 14.89422271 +Pt 4.18000111 2.46412809 14.9169775 +Pt 7.01111426 2.4993608 15.09883914 +Pt 2.78340797 4.91068811 14.92222828 +Pt 5.61136573 4.93941897 14.91666108 +Pt 8.46269833 4.94273515 14.90923478 +O 6.7878625 3.00284643 18.03397359 +C 7.08402005 2.4376203 17.04879475 +H 7.78276197 1.22775712 17.2343968 +O 0.94047787 0.01523446 17.83216838 +C -0.14546936 0.05734979 17.26589381 +H -0.98821313 -0.62330492 17.5015684 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 171, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92733e-12,'m^2/(molecule*s)'), n=0.65533, Ea=(87.3567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01801, dn = +|- 0.00229913, dEa = +|- 0.0144799 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00163651 1.63242559 12.56787452 +Pt 2.82965141 1.62089119 12.57782706 +Pt 5.66160633 1.62528376 12.58116424 +Pt 1.44314268 4.08591114 12.63705598 +Pt 4.24453628 4.09481376 12.67000183 +Pt 7.04866048 4.08096426 12.63662709 +Pt 2.82815131 6.51798514 12.60805424 +Pt 5.66052731 6.50658403 12.61630273 +Pt 8.4927917 6.52073555 12.58777606 +Pt 0.00726453 -0.02223558 14.88032021 +Pt 2.83796415 -0.02810001 14.90155376 +Pt 5.64750219 -0.02172699 14.90853851 +Pt 1.40153824 2.37384262 14.91261895 +Pt 4.24733288 2.38825343 14.89845346 +Pt 7.09314379 2.37584234 14.92909321 +Pt 2.78407281 4.84647552 15.03346182 +Pt 5.72787703 4.83765457 15.11597602 +Pt 8.48656665 4.85533787 14.90597388 +C 6.38711607 5.73760074 18.00586454 +C 6.09863323 5.50790093 19.49968767 +C 5.64248881 4.75779041 17.13352466 +H 6.15011417 6.76997087 17.72740892 +H 7.46737039 5.61801648 17.82563694 +H 5.04471293 5.68720939 19.72916038 +H 6.69393223 6.18411318 20.11740886 +H 6.33668772 4.48130865 19.79226831 +H 5.75712362 3.72609863 17.49213884 +H 4.31159047 4.94239586 17.18755042 +N 3.0051169 5.04845483 17.09559654 +C 2.29355131 4.14492983 18.01530835 +H 1.21247988 4.22831645 17.87475554 +H 2.59040509 3.11654442 17.80849905 +H 2.53898856 4.39715692 19.05258757 +H 2.80378874 6.02118294 17.33818349 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 172, +label = "O=C[Pt] + vacantX <=> [Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.18165e-14,'m^2/(molecule*s)'), n=1.71227, Ea=(26.2527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03922, dn = +|- 0.00495692, dEa = +|- 0.0312185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 H u0 p0 c0 {5,S} +5 *4 X u0 p0 c0 {4,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00448896 1.63285076 12.61064618 +Pt 2.83755836 1.62767877 12.58426618 +Pt 5.67920844 1.6396692 12.62473819 +Pt 1.41494268 4.08689331 12.58672926 +Pt 4.24983037 4.08263809 12.6003115 +Pt 7.07552486 4.05982303 12.64328635 +Pt 2.84049006 6.54175015 12.60689283 +Pt 5.65182579 6.53496326 12.61749192 +Pt 8.48817116 6.53022394 12.5774012 +Pt 0.01506816 -0.01412844 14.99800912 +Pt 2.83686046 -0.00510369 14.92398606 +Pt 5.62597066 -0.02803895 14.89827797 +Pt 1.45515925 2.46490041 14.88854229 +Pt 4.23771646 2.44925695 14.92266418 +Pt 7.0710535 2.4724083 15.08564117 +Pt 2.83343101 4.89797935 14.91790507 +Pt 5.66008925 4.90857673 14.94400421 +Pt 8.49830624 4.91488534 14.92502034 +O 7.25064671 2.08226594 18.03932455 +C 7.42891423 1.82124137 16.90389259 +H 8.09039524 0.70992735 16.61389827 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 173, +label = "C=CC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42761e-18,'m^2/(molecule*s)'), n=1.87127, Ea=(163.836,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04624, dn = +|- 0.00582411, dEa = +|- 0.0366801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04128013 1.64376596 12.62960368 +Pt 2.85816152 1.65148395 12.65467203 +Pt 5.65219058 1.64335053 12.66443376 +Pt 1.42559457 4.07391408 12.55980291 +Pt 4.25513376 4.06117652 12.65064192 +Pt 7.06692926 4.07509053 12.60233369 +Pt 2.81502491 6.54950811 12.6109369 +Pt 5.66587627 6.54172205 12.62892937 +Pt 8.49876765 6.55352071 12.59170658 +Pt -0.00924729 -0.008115 14.92566448 +Pt 2.75048723 -0.05067569 14.96691053 +Pt 5.73309781 -0.04358555 15.01781399 +Pt 1.34215414 2.45113976 14.90660643 +Pt 4.10679934 2.50571227 15.2029227 +Pt 7.08546954 2.48463632 15.10514935 +Pt 2.82227981 4.92024704 14.88853718 +Pt 5.71285751 4.92556268 15.00803473 +Pt 8.55114937 4.895672 14.83849107 +C 4.96049285 3.26392953 17.04882769 +C 4.32257421 3.56667195 18.19906673 +C 6.25829486 3.67109272 16.5747539 +H 4.5433279 1.84523292 16.75623604 +H 3.30216243 3.26385751 18.39394883 +H 4.83301881 4.14962757 18.96167336 +H 6.97002597 4.09243916 17.28953672 +O 4.24514839 -1.04983493 18.04206147 +C 3.83850275 0.00166684 17.5661671 +C 4.25271773 0.50920407 16.21870741 +H 3.1002826 0.6347727 18.09225871 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 174, +label = "[Pt]=CCC=[Pt] + vacantX <=> [Pt]=CCC=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39923e-08,'m^2/(molecule*s)'), n=1.06695, Ea=(61.5716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00937, dn = +|- 0.00120179, dEa = +|- 0.00756883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *2 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *1 X u0 p0 c0 {3,D} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02233745 1.64086542 12.57984355 +Pt 2.88403384 1.59300981 12.76849279 +Pt 5.64683859 1.6300509 12.62375194 +Pt 1.37320048 4.06543312 12.62496985 +Pt 4.18620671 4.03037827 12.56964918 +Pt 7.05748704 4.08977664 12.61043643 +Pt 2.82810599 6.54304184 12.5893724 +Pt 5.68505039 6.57222495 12.6027411 +Pt 8.48686295 6.53022553 12.65413576 +Pt -0.01063939 0.0399492 14.915344 +Pt 2.83094207 -0.14624546 15.29131052 +Pt 5.66258175 0.03405076 14.94320335 +Pt 1.49333305 2.39659036 14.97968758 +Pt 4.40425964 2.52125709 15.28004301 +Pt 7.14832309 2.39726139 14.88235173 +Pt 2.72392972 4.91272514 14.88235708 +Pt 5.46499857 4.97517156 14.77770968 +Pt 8.49013011 4.85249174 15.03059448 +C 6.5066844 4.72320037 17.38922072 +C 5.28144499 4.26336779 16.59970551 +C 7.52008727 5.62238068 16.64957723 +H 6.1295212 5.2876689 18.25774796 +H 7.06696844 3.87425197 17.81074349 +H 4.35958343 4.31340586 17.17990163 +H 8.22661355 6.05299849 17.36662379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 175, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.34306e-14,'m^2/(molecule*s)'), n=1.7406, Ea=(145.743,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01385, dn = +|- 0.00177238, dEa = +|- 0.0111624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00621874 1.63711463 12.62896424 +Pt 2.85361479 1.62240872 12.61186997 +Pt 5.7030597 1.64187131 12.6360357 +Pt 1.42591315 4.07969869 12.60307251 +Pt 4.26518915 4.08333904 12.59484067 +Pt 7.09770399 4.0558224 12.65254428 +Pt 2.84446099 6.53763631 12.58825797 +Pt 5.69153482 6.53411832 12.6106619 +Pt 8.48132084 6.54744939 12.62534307 +Pt 0.0066388 -0.05831115 14.92776932 +Pt 2.89241987 -0.02641572 15.13834917 +Pt 5.68782996 -0.02121336 14.91985634 +Pt 1.46918124 2.50454355 14.95085658 +Pt 4.31316871 2.45743601 14.91687566 +Pt 7.10194519 2.46566153 15.19554887 +Pt 2.86843565 4.89803439 14.91924918 +Pt 5.69855409 4.8741494 14.93393053 +Pt 8.53462915 4.9181722 14.936192 +N 6.16722699 1.87187333 17.97484346 +C 7.20579471 2.4278315 17.29678049 +H 5.61663854 2.40064279 18.63835121 +H 5.75238983 1.01169384 17.63881218 +H 7.46479197 3.39916436 17.7282071 +N 1.02423774 1.06197647 17.43269308 +C 1.41891273 0.91151014 16.18786573 +H 1.06848876 0.25890384 18.05798341 +H -0.10507246 1.67091592 17.3977568 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 176, +label = "[Pt]C#N + O[Pt] <=> O=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.4662e-12,'m^2/(molecule*s)'), n=0.490498, Ea=(108.722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03873, dn = +|- 0.00489565, dEa = +|- 0.0308327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 O u0 p2 c0 {5,S} {6,S} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 O u0 p2 c0 {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00995204 1.60714372 12.59051725 +Pt 2.82332996 1.60710448 12.57292348 +Pt 5.66856681 1.6264146 12.5829987 +Pt 1.42058551 4.07655035 12.57300961 +Pt 4.26849335 4.08808549 12.60331458 +Pt 7.07415885 4.1384368 12.55953822 +Pt 2.83957049 6.53358191 12.60909082 +Pt 5.62013261 6.5137707 12.77321246 +Pt 8.5207936 6.56948895 12.65501506 +Pt -0.00313704 -0.04829113 15.09892265 +Pt 2.8286143 -0.01907633 14.98405855 +Pt 5.62744461 -0.08100592 14.99443975 +Pt 1.43048173 2.41447287 14.90338152 +Pt 4.19332284 2.38987264 14.85015574 +Pt 7.12980556 2.522525 14.78622218 +Pt 2.83501555 4.82010186 14.89063504 +Pt 5.67375271 4.89768059 15.14629574 +Pt 8.52142201 4.88632922 14.89981326 +N 5.94255519 3.80164823 17.02063824 +C 6.48277145 2.73787408 16.8047951 +O 6.99166399 0.21592074 16.52116221 +H 6.7781167 1.50015218 16.93988856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 177, +label = "CC(O)=[Pt] + O=CC#[Pt] <=> CC(O)[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.47762e-13,'m^2/(molecule*s)'), n=1.31076, Ea=(58.4328,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0175, dn = +|- 0.00223487, dEa = +|- 0.0140751 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01414719 1.63673519 12.63408914 +Pt 2.82948789 1.6276685 12.60776654 +Pt 5.68622651 1.64991828 12.64852961 +Pt 1.40558975 4.07540742 12.6108451 +Pt 4.23919519 4.08677275 12.5922366 +Pt 7.072783 4.05812432 12.63849308 +Pt 2.83224086 6.54525045 12.61154163 +Pt 5.66179771 6.53808278 12.61068979 +Pt 8.46327292 6.55222026 12.61294825 +Pt -0.08802583 -0.05511119 14.97789203 +Pt 2.86011185 -0.02845683 15.08325635 +Pt 5.62275622 -0.01646701 14.91591667 +Pt 1.41086436 2.53697357 14.96523271 +Pt 4.24348174 2.46634831 14.91448063 +Pt 7.03943122 2.45753078 15.19883224 +Pt 2.81320595 4.90454024 14.9249078 +Pt 5.6408811 4.88011844 14.91318171 +Pt 8.47817558 4.93023166 14.91324709 +O 7.49097763 3.66783411 17.76910179 +C 6.26707097 1.6023238 18.07447098 +C 7.21038027 2.43721918 17.22845316 +H 5.26456777 2.03974921 18.03159932 +H 6.20857365 0.57751755 17.70916846 +H 6.60745036 1.58833001 19.11849727 +H 7.19304161 3.70980228 18.69496133 +O 1.42741897 0.94620735 18.56779256 +C 1.02378673 1.09917721 17.4560582 +C 1.3345021 0.84966464 16.08058714 +H -0.16236456 1.76594599 17.32534992 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 178, +label = "CC(C)[Pt] + [Pt]N=O <=> CC(C)=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.85362e-12,'m^2/(molecule*s)'), n=1.36001, Ea=(136.41,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01574, dn = +|- 0.00201152, dEa = +|- 0.0126685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03519614 1.63809528 12.67191095 +Pt 2.81889977 1.63924245 12.57068555 +Pt 5.67491257 1.65029788 12.63276597 +Pt 1.40771479 4.09428014 12.57373536 +Pt 4.2389377 4.09488573 12.58090864 +Pt 7.07146975 4.0550434 12.63103678 +Pt 2.84402978 6.55937669 12.63553292 +Pt 5.6299134 6.56377599 12.62232939 +Pt 8.48192557 6.54408067 12.56216513 +Pt -0.04028259 -0.03886352 15.09291723 +Pt 2.82840997 0.01695836 14.90380643 +Pt 5.60338838 0.00398648 14.89771498 +Pt 1.41020228 2.4651809 14.88795937 +Pt 4.20331271 2.46265585 14.88529105 +Pt 7.05340398 2.51941381 15.21154586 +Pt 2.79424935 4.88375144 14.90527871 +Pt 5.6474892 4.9123781 14.88945681 +Pt 8.48477638 4.94546414 14.88976021 +C 8.11831331 3.29285148 17.93622221 +C 5.80644768 2.26027344 17.96134831 +C 7.04873917 2.55696705 17.17444122 +H 8.11827019 3.01121435 18.99529842 +H 7.90080542 4.37091153 17.87779591 +H 9.11791034 3.15964543 17.51577133 +H 5.16513165 1.51089499 17.49821412 +H 6.05335114 1.9580683 18.98610217 +H 5.22334582 3.19298443 18.0311267 +H 7.93023269 1.03293987 17.36571736 +O -0.39459399 -0.8412333 17.89590865 +N -0.15270832 0.06112806 17.09780155 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 179, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0342e-19,'m^2/(molecule*s)'), n=2.56429, Ea=(28.9413,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01213, dn = +|- 0.0015531, dEa = +|- 0.00978137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01073574 1.63579973 12.65199081 +Pt 2.81085302 1.62873726 12.62565044 +Pt 5.69652877 1.63434234 12.64200118 +Pt 1.41467193 4.05283712 12.62306464 +Pt 4.24640732 4.06935084 12.58887187 +Pt 7.08159212 4.0550199 12.62443423 +Pt 2.8275416 6.52173624 12.57849756 +Pt 5.66366437 6.52529103 12.581907 +Pt 8.49537996 6.53114062 12.57208417 +Pt -0.01272509 -0.04968253 14.89589941 +Pt 2.84660265 -0.07238684 14.91993037 +Pt 5.65061513 -0.06068212 14.91706046 +Pt 1.46359199 2.39058023 15.01434775 +Pt 4.25390514 2.40969727 14.90858971 +Pt 7.01246175 2.41001407 15.16392606 +Pt 2.83881654 4.88551875 14.91963195 +Pt 5.64584771 4.88315063 14.90249479 +Pt 8.49355269 4.88864764 14.90768348 +O 6.82740336 3.82013585 17.75716935 +C 6.42779892 1.53806883 18.09820629 +C 7.09803194 2.58144632 17.2406343 +H 5.33926078 1.64536037 18.01719652 +H 6.70156427 1.69410674 19.14806508 +H 6.70869074 0.53212055 17.79022944 +H 8.40136643 2.44030023 17.20831676 +H 7.21522673 4.50250111 17.16751842 +O 2.04155545 3.14322366 17.91551171 +N 1.25040132 2.30838707 17.08579172 +H 1.46547798 1.37154634 17.44418177 +H 2.08808528 3.98629285 17.41913746 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 180, +label = "C=[Pt] + N=[Pt] <=> C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52717e-06,'m^2/(molecule*s)'), n=0.232837, Ea=(158.958,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04613, dn = +|- 0.00580984, dEa = +|- 0.0365903 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {6,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02082903 1.64500551 12.63175788 +Pt 2.82786444 1.63061797 12.59854559 +Pt 5.67166761 1.63591711 12.61820597 +Pt 1.41908379 4.08476399 12.59005043 +Pt 4.24584458 4.06097296 12.63692993 +Pt 7.08034146 4.05543779 12.63497415 +Pt 2.81221719 6.54333387 12.63527149 +Pt 5.68029343 6.54287573 12.58573547 +Pt 8.49166773 6.53086082 12.59828171 +Pt 0.06378693 -0.01301115 14.9100056 +Pt 2.81992375 -0.01334153 14.98880583 +Pt 5.73507601 -0.08740761 14.95313952 +Pt 1.40655633 2.46156349 14.91816429 +Pt 4.21592954 2.5490708 14.95769984 +Pt 7.08700928 2.44869898 15.1349891 +Pt 2.84260132 4.90366514 14.93083175 +Pt 5.68900186 4.95402435 14.9145694 +Pt 8.50310618 4.87992498 14.91904216 +C 6.45713744 2.05924204 16.91843411 +H 5.90883217 2.80520211 17.48661454 +H 6.83813357 1.20434235 17.46987991 +N 4.57358163 0.99780127 16.22863767 +H 4.18422045 0.7730923 17.14362118 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 181, +label = "O=C(O)[Pt] + N[Pt] <=> O=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09333e-12,'m^2/(molecule*s)'), n=1.30915, Ea=(161.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06125, dn = +|- 0.00765881, dEa = +|- 0.048235 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {7,S} {8,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {5,S} {6,D} {9,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03405673 1.64948641 12.58401894 +Pt 2.85412076 1.60803767 12.64315857 +Pt 5.69736942 1.66010961 12.57784559 +Pt 1.42477286 4.10415785 12.60320733 +Pt 4.28307566 4.10443693 12.58528248 +Pt 7.09631272 4.12076069 12.65369098 +Pt 2.87321994 6.55095744 12.5703014 +Pt 5.70607135 6.52590029 12.66814061 +Pt 8.51668252 6.55703834 12.6268862 +Pt 0.07202986 0.0821294 14.91945403 +Pt 2.96300601 0.12389186 15.02055198 +Pt 5.81377583 0.07456655 14.87236963 +Pt 1.50123833 2.51001283 14.94815117 +Pt 4.33684563 2.50135609 14.90296724 +Pt 7.19737135 2.47006376 14.92116747 +Pt 2.89986895 4.95580545 14.90233437 +Pt 5.72893038 4.94048961 15.03966871 +Pt 8.65768512 4.93074046 14.9609437 +O 8.48167669 5.64388895 17.2117274 +O 5.28982253 4.59087735 18.0023834 +C 5.41804767 4.69405759 16.85140717 +H 7.88041247 5.04575666 17.69554525 +N 3.26634496 -0.20720079 16.99753343 +H 2.46437561 -0.35181679 17.61204485 +H 3.94519142 0.40166925 17.45073706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 182, +label = "CCC=[Pt] + O=C=C[Pt] <=> CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11482e-13,'m^2/(molecule*s)'), n=1.69029, Ea=(132.338,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02736, dn = +|- 0.00347746, dEa = +|- 0.021901 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00388917 1.62316657 12.66795584 +Pt 2.8593356 1.64391934 12.66024438 +Pt 5.66194035 1.6034556 12.64462431 +Pt 1.42146377 4.06720789 12.59653731 +Pt 4.25206906 4.04302381 12.61532988 +Pt 7.07995934 4.05644126 12.57933389 +Pt 2.85464988 6.51496909 12.60694071 +Pt 5.64659287 6.5654387 12.59898253 +Pt 8.49781628 6.53342727 12.60633248 +Pt -0.03082779 0.01390268 15.11994535 +Pt 2.80712244 -0.02062244 14.93792438 +Pt 5.6329935 -0.14777413 14.92908491 +Pt 1.43177521 2.42156879 14.95300042 +Pt 4.30078965 2.38411166 15.1883507 +Pt 7.06957752 2.49864599 15.02794156 +Pt 2.85075689 4.81555633 14.91833113 +Pt 5.65156318 4.96060585 14.85138455 +Pt 8.47217537 4.85876228 14.8969768 +C 5.78745702 3.37378331 17.80571974 +C 7.02786762 3.175206 18.69508516 +C 5.77396086 2.47376844 16.59557501 +H 4.87442797 3.18051328 18.38888514 +H 5.72070538 4.4181785 17.46830126 +H 7.94500979 3.24303902 18.10396624 +H 7.01272546 2.19717584 19.1846767 +H 7.05381361 3.94557787 19.46850332 +H 5.94306962 1.30450194 16.99511069 +O 8.34513007 -0.26326881 17.99329274 +C 6.21116641 -0.13114487 16.83009269 +C 7.68293752 -0.17239229 16.98546494 +H 5.59258625 -0.5659916 17.6208511 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 183, +label = "OC=[Pt] + O=C=[Pt] <=> OC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82928e-14,'m^2/(molecule*s)'), n=1.73094, Ea=(181.218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02648, dn = +|- 0.00336675, dEa = +|- 0.0212037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05310767 1.58221345 12.57489677 +Pt 2.86745225 1.62157983 12.64029167 +Pt 5.66388608 1.62841776 12.60291355 +Pt 1.42141592 4.07440388 12.58381981 +Pt 4.26787075 4.06904871 12.64352675 +Pt 7.0693742 4.11082978 12.59373772 +Pt 2.85308984 6.53652286 12.62674835 +Pt 5.64325448 6.49628869 12.73185328 +Pt 8.50587499 6.54711228 12.61431632 +Pt 0.03100961 -0.06007121 15.22859097 +Pt 2.81978364 -0.04697975 14.97237999 +Pt 5.64242686 -0.04912715 15.00745677 +Pt 1.4832207 2.4300926 14.92341779 +Pt 4.23030856 2.42042694 15.11314882 +Pt 7.21597607 2.4451964 14.79681845 +Pt 2.80950491 4.87417321 14.89853385 +Pt 5.66943217 4.799111 15.23732754 +Pt 8.51245386 4.89278905 14.91186156 +O 4.39577868 3.99103679 17.68273766 +C 5.09550694 3.46275353 16.6573691 +H 6.02567097 2.2900182 17.15811974 +H 4.08521792 3.29186606 18.28619744 +O 6.73101328 1.37731678 17.34786553 +C 7.01156846 0.93664154 16.1709055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 184, +label = "C=CC#[Pt] + C#[Pt] <=> C=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58495e-08,'m^2/(molecule*s)'), n=0.922355, Ea=(246.59,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06278, dn = +|- 0.00784447, dEa = +|- 0.0494043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *1 C u0 p0 c0 {4,S} {10,T} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00886417 1.64820838 12.61444979 +Pt 2.85831785 1.64032214 12.60993586 +Pt 5.67909616 1.6378945 12.62207812 +Pt 1.43328451 4.08960029 12.58896621 +Pt 4.27103102 4.09670094 12.6099267 +Pt 7.09568394 4.06971926 12.64802887 +Pt 2.84015698 6.5495175 12.61123155 +Pt 5.68440929 6.51952852 12.62420188 +Pt 8.53677345 6.55026994 12.6420296 +Pt 0.07455739 -0.00353275 14.91969089 +Pt 2.85660478 0.01574801 14.94618805 +Pt 5.65059774 -0.04076995 15.0706083 +Pt 1.46229386 2.46933341 14.92294852 +Pt 4.20971372 2.46489409 14.96415274 +Pt 7.17333319 2.43553515 15.08369654 +Pt 2.82867525 4.90915126 14.91236678 +Pt 5.69261101 4.99815459 15.06689351 +Pt 8.53540085 4.91555069 14.92185891 +C 5.62711391 2.92944637 17.48467195 +C 5.51118791 3.31228397 18.74819422 +C 5.62519326 3.30358685 16.15232329 +H 6.05940038 1.5205348 17.22630017 +H 5.3618966 4.36018164 18.99697045 +H 5.5555221 2.60603572 19.56887556 +C 6.8037613 0.87811314 16.42824634 +H 7.57302614 0.46355674 17.09877141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 185, +label = "OC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.94913e-20,'m^2/(molecule*s)'), n=2.80352, Ea=(166.255,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02098, dn = +|- 0.00267521, dEa = +|- 0.0168484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01728013 1.60628428 12.61893878 +Pt 2.82648021 1.61003241 12.60026493 +Pt 5.67194445 1.61921833 12.61169085 +Pt 1.40923866 4.05830049 12.57982399 +Pt 4.24926058 4.06872771 12.60838705 +Pt 7.06792965 4.0684814 12.62673784 +Pt 2.81185691 6.51752682 12.61546364 +Pt 5.61630371 6.49452762 12.67348078 +Pt 8.49858983 6.53351309 12.61457073 +Pt -0.00730179 -0.10034679 15.01194165 +Pt 2.78133661 -0.09122409 14.94585475 +Pt 5.58925202 -0.08657316 15.0138068 +Pt 1.40475248 2.39346997 14.92303547 +Pt 4.11812187 2.34220224 14.88568643 +Pt 7.1670213 2.51290758 15.0187513 +Pt 2.80323366 4.81765982 14.91559785 +Pt 5.62796812 4.80983348 15.12108564 +Pt 8.52309695 4.89752432 14.896608 +O 5.18379535 2.58546029 17.00889788 +C 6.09037341 3.47590782 16.59590204 +H 6.73319498 3.87941462 17.38685737 +H 5.86064848 1.44008259 16.78491782 +O 8.32070925 1.36492426 18.16019489 +C 7.62711743 0.55584071 17.56851721 +C 6.96212076 0.82159751 16.24142237 +H 7.35570185 -0.42821857 17.9959109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 186, +label = "CN=N[Pt] + [Pt] <=> CN=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42672e-11,'m^2/(molecule*s)'), n=0.966206, Ea=(69.512,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00278, dn = +|- 0.000357265, dEa = +|- 0.00225005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01516914 1.64081877 12.60268337 +Pt 2.81336486 1.6410219 12.57948168 +Pt 5.65702146 1.64958926 12.61057005 +Pt 1.405496 4.09314835 12.5830661 +Pt 4.24686247 4.10911114 12.63070852 +Pt 7.05788581 4.08813922 12.62787546 +Pt 2.81484502 6.5526464 12.604182 +Pt 5.64320145 6.52201532 12.64887917 +Pt 8.4777669 6.55128802 12.59127806 +Pt -0.04472675 0.05128142 14.9477808 +Pt 2.80016127 0.04160586 14.92582149 +Pt 5.62246627 0.02438988 14.93480037 +Pt 1.37744876 2.47663434 14.92520174 +Pt 4.18786403 2.4536534 14.89919357 +Pt 7.05537072 2.44568259 15.0136238 +Pt 2.773914 4.92939705 14.92068208 +Pt 5.5947327 4.97695877 15.07483488 +Pt 8.48188202 4.93469201 14.89071599 +N 5.51910966 4.51066559 18.08465151 +N 5.96880623 4.31640084 16.98126412 +C 4.47704782 5.52051478 18.35220619 +H 3.51343636 5.0545964 18.12379747 +H 4.52200843 5.78078976 19.40670482 +H 4.61604781 6.39267228 17.70660036 +H 6.71980529 3.15582682 16.53015256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 187, +label = "[Pt]CCC=[Pt] + [Pt]C#N <=> [Pt]CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.78556e-06,'m^2/(molecule*s)'), n=-0.290402, Ea=(52.7541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05729, dn = +|- 0.00717739, dEa = +|- 0.045203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01714725 1.66115428 12.61608897 +Pt 2.82524916 1.64126911 12.57689256 +Pt 5.65083513 1.65481643 12.62606399 +Pt 1.43636742 4.10518562 12.62899475 +Pt 4.23219165 4.11862548 12.69674527 +Pt 7.0364638 4.0553571 12.65959461 +Pt 2.8228994 6.542794 12.58350234 +Pt 5.65502317 6.52197345 12.60102534 +Pt 8.4802711 6.53017041 12.58309166 +Pt 0.01581679 0.02423218 14.91453475 +Pt 2.80581182 0.01959022 14.88775503 +Pt 5.56671371 0.01520032 14.92992642 +Pt 1.4093035 2.46753188 14.91511964 +Pt 4.19148108 2.45353517 14.92461705 +Pt 7.06250199 2.39343743 15.1935101 +Pt 2.78761345 4.93003972 15.14085401 +Pt 5.68384791 4.87613935 15.09247632 +Pt 8.44503235 4.86177407 14.8882265 +C 7.06119113 0.27310699 17.50373524 +C 7.09175008 1.80720906 17.23158216 +C 7.03686423 -0.48705528 16.19203652 +H 7.93894729 -0.03502276 18.08419256 +H 6.17034125 0.01056025 18.08786517 +H 8.00652652 2.26122817 17.61283776 +H 6.21759871 2.30248939 17.65054251 +H 6.99683405 -1.8984172 16.70636641 +N 5.77238714 5.37589098 18.16140137 +C 5.752399 5.17616926 17.00460356 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 188, +label = "[Pt]N=C + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.08082e-16,'m^2/(molecule*s)'), n=2.43817, Ea=(-13.9525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03219, dn = +|- 0.00408154, dEa = +|- 0.0257054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *2 N u0 p1 c0 {6,D} {8,S} {9,vdW} +8 *3 H u0 p0 c0 {7,S} +9 *1 X u0 p0 c0 {7,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,D} {8,S} {9,vdW} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {4,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01565428 1.67287546 12.63894048 +Pt 2.88422766 1.66478146 12.59661891 +Pt 5.69727786 1.66246775 12.59892236 +Pt 1.43379642 4.12739316 12.6421124 +Pt 4.28832119 4.10253022 12.59923175 +Pt 7.12275587 4.11235087 12.60475688 +Pt 2.87797519 6.56499563 12.58100229 +Pt 5.70419101 6.53283341 12.63911274 +Pt 8.53857437 6.53359383 12.6423431 +Pt 0.10393228 0.0592156 14.93038148 +Pt 2.91744643 0.08759155 14.92588953 +Pt 5.79832641 0.08117594 14.89686279 +Pt 1.53482655 2.48088089 14.9246949 +Pt 4.27047585 2.46490204 15.01890014 +Pt 7.21661858 2.50391423 14.98375991 +Pt 2.97014201 4.97949261 14.89708473 +Pt 5.77761435 4.99762029 14.98446483 +Pt 8.69972275 5.02187288 15.07272241 +N 6.23567366 3.5995811 16.46577245 +C 5.08011866 2.93258004 16.92127058 +H 4.372099 3.57903378 17.44458427 +H 5.2857663 1.99613738 17.44465342 +O 9.02943236 5.20586077 17.93442325 +N 8.36865206 4.82832583 16.99585662 +H 7.34969436 4.24145191 17.10885221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 189, +label = "NC=[Pt] + C=C=[Pt] <=> NC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31983e-13,'m^2/(molecule*s)'), n=1.77217, Ea=(122.63,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03079, dn = +|- 0.00390697, dEa = +|- 0.024606 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00769938 1.6475107 12.63494555 +Pt 2.8356378 1.63188292 12.61193244 +Pt 5.68862195 1.65242061 12.64269153 +Pt 1.41421114 4.08727793 12.60652107 +Pt 4.24599334 4.09425024 12.59243207 +Pt 7.08218504 4.06547946 12.64454413 +Pt 2.83777886 6.55105792 12.60793558 +Pt 5.67312397 6.54658143 12.6113739 +Pt 8.47676324 6.55524003 12.61398954 +Pt -0.0088921 -0.03246391 14.97985106 +Pt 2.863576 -0.0015267 15.10648776 +Pt 5.65043387 -0.00339765 14.92713321 +Pt 1.4559679 2.50899546 14.97707399 +Pt 4.26374479 2.48312786 14.92176622 +Pt 7.04246909 2.48657173 15.16747513 +Pt 2.83441297 4.92037603 14.9251373 +Pt 5.65696613 4.89814403 14.92104935 +Pt 8.50374806 4.9403857 14.9264714 +N 6.40556027 2.85787771 17.98771669 +C 7.22823953 2.38183975 17.08127884 +H 6.60810628 2.75903363 18.97578003 +H 5.54795176 3.34938343 17.73654298 +H 8.44930559 1.68522552 17.53491428 +C 1.10415525 1.01898685 17.58438407 +C 1.34990965 0.88419981 16.17840213 +H 0.87997883 0.09024044 18.11470568 +H 1.8064168 1.65905096 18.12443768 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 190, +label = "OC=[Pt] + O=[Pt] <=> 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38632e-11,'m^2/(molecule*s)'), n=0.854705, Ea=(65.2372,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01757, dn = +|- 0.00224403, dEa = +|- 0.0141328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double_vdW +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {4,S} {6,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {4,D} {7,vdW} +4 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,vdW} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00184884 1.65789056 12.63238332 +Pt 2.84412003 1.64631789 12.5917646 +Pt 5.68516693 1.64792684 12.60899703 +Pt 1.4313987 4.09624951 12.59734948 +Pt 4.2527379 4.06417757 12.65259739 +Pt 7.09312869 4.07933558 12.62962062 +Pt 2.8115065 6.55561572 12.65390334 +Pt 5.65786947 6.54137187 12.56061254 +Pt 8.50718521 6.5448639 12.59145332 +Pt 0.07642598 0.01476368 14.92604862 +Pt 2.81897433 -0.00845071 14.87452011 +Pt 5.74943157 0.01039156 14.98354759 +Pt 1.48399849 2.48256623 14.92196928 +Pt 4.30082535 2.52605131 14.98081485 +Pt 7.18626995 2.50527065 15.07411734 +Pt 2.88021923 4.93307548 14.94134196 +Pt 5.71144812 4.96443675 14.93483495 +Pt 8.55339279 4.94424376 14.92062587 +O 6.39918515 3.28077542 17.76176708 +C 6.78202317 2.31470725 16.96916115 +H 7.02975535 1.41453762 17.52708405 +H 6.20979474 4.09471962 17.23262644 +O 4.90171791 1.19692449 16.42755314 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 191, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01018e-13,'m^2/(molecule*s)'), n=1.64665, Ea=(96.1681,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01862, dn = +|- 0.00237743, dEa = +|- 0.014973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02978959 1.59422947 12.64347412 +Pt 2.84280237 1.62500105 12.57984182 +Pt 5.67529817 1.64111392 12.57685651 +Pt 1.46122008 4.07967767 12.64679521 +Pt 4.25958712 4.09234739 12.62808166 +Pt 7.08085393 4.08157132 12.60573433 +Pt 2.83895231 6.53280082 12.58678738 +Pt 5.66301932 6.51499571 12.63687232 +Pt 8.49222798 6.52431884 12.57736304 +Pt -0.0228398 0.04465385 14.98299833 +Pt 2.8342812 -0.00051228 14.90809758 +Pt 5.60215512 0.03018992 14.86582567 +Pt 1.43873007 2.43398921 14.95143989 +Pt 4.24211197 2.43873318 14.90002784 +Pt 7.10745321 2.42005897 14.92568096 +Pt 2.77767927 4.89820366 14.97836279 +Pt 5.81624693 4.80267479 15.01387808 +Pt 8.52592119 4.88769114 14.92511945 +N 6.61458395 5.35699253 17.87369921 +C 5.64176509 4.7840042 17.13152012 +H 5.35898867 3.81100357 17.53397762 +H 4.60172499 5.51053247 16.86747409 +H 7.11723009 4.84475203 18.58579072 +H 7.01329345 6.24227249 17.58901039 +O 3.52888496 6.12472105 16.48101551 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 192, +label = "CO[Pt] + CC#[Pt] <=> C$[Pt] + COC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.86313e-11,'m^2/(molecule*s)'), n=0.580976, Ea=(283.729,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10542, dn = +|- 0.0129133, dEa = +|- 0.0813274 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,Q} +12 *5 X u0 p0 c0 {11,Q} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00140403 1.64327806 12.6216942 +Pt 2.82225487 1.64109931 12.60638599 +Pt 5.68159672 1.65855393 12.63097512 +Pt 1.40845 4.09767908 12.60612701 +Pt 4.23581046 4.10234705 12.58361939 +Pt 7.07526933 4.07420278 12.62929398 +Pt 2.83022979 6.55617365 12.60980685 +Pt 5.65849881 6.55659374 12.60807879 +Pt 8.46567561 6.56454161 12.60815899 +Pt -0.11568139 -0.04471314 15.00587121 +Pt 2.87845354 -0.00935131 15.06622019 +Pt 5.62479004 0.00787513 14.92104536 +Pt 1.42003528 2.60533715 14.98753144 +Pt 4.24872392 2.50057068 14.89427398 +Pt 7.04807221 2.48703153 15.03816493 +Pt 2.81916347 4.93271536 14.93798064 +Pt 5.638813 4.90613977 14.89501151 +Pt 8.48396216 4.96110107 14.92262572 +O 7.40591197 2.49302095 17.10467694 +C 6.31255955 2.14881214 17.94765959 +H 6.63468208 2.26325513 18.9906129 +H 5.47412257 2.83374514 17.77471151 +H 5.969012 1.11826537 17.78538397 +C 0.70972236 1.63315593 18.30226359 +C 1.34154685 0.88241978 15.83863345 +H 0.43135178 2.57951211 18.73459064 +H 0.11467982 0.7577912 18.50829148 +H 1.7531017 1.48643754 18.0766042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 193, +label = "OCO[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.32725e-17,'m^2/(molecule*s)'), n=1.3149, Ea=(99.1157,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0229, dn = +|- 0.00291671, dEa = +|- 0.0183694 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02032757 1.61359224 12.62236102 +Pt 2.83030761 1.62466629 12.57424273 +Pt 5.68425995 1.61145322 12.72449367 +Pt 1.40236586 4.07685146 12.56605763 +Pt 4.23218333 4.06658009 12.57724036 +Pt 7.04545802 4.06292492 12.56935355 +Pt 2.80676095 6.54459067 12.65186733 +Pt 5.61163234 6.54530137 12.61559127 +Pt 8.49970859 6.55839637 12.60487444 +Pt -0.01860243 -0.02668538 15.07548392 +Pt 2.75656017 -0.02912318 14.90045149 +Pt 5.50533597 -0.14003672 15.13974313 +Pt 1.41358068 2.42826188 14.87443785 +Pt 4.18649135 2.42810771 14.93202326 +Pt 7.03127995 2.47159641 15.01135735 +Pt 2.80833629 4.83279321 14.89058102 +Pt 5.60480323 4.87868781 14.90058071 +Pt 8.42713882 4.84506593 14.83226411 +O 7.18182381 3.1993625 19.34537792 +O 7.64352945 2.70361721 17.12709324 +C 6.63746601 3.12086418 18.04648702 +H 5.82498781 2.38961725 18.11112395 +H 6.24423775 4.08485098 17.6961098 +H 7.87118264 3.8791131 19.34531016 +C -3.31504116 -0.50142548 17.27340423 +C -1.95523292 -0.2423686 17.12135086 +C -0.74959402 0.20634037 16.97336651 +H -3.6366077 -1.51570744 17.49842159 +H -3.96579052 0.27685422 17.66380555 +H -0.57046556 1.43865801 17.32415194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 194, +label = "O=CC=[Pt] + [Pt] <=> C#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.58016e-06,'m^2/(molecule*s)'), n=0.28744, Ea=(183.371,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04408, dn = +|- 0.00555775, dEa = +|- 0.0350026 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {8,D} +5 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01999283 1.63941863 12.62757357 +Pt 2.83494545 1.63850862 12.5932897 +Pt 5.66429185 1.63434222 12.60963097 +Pt 1.40568209 4.09139951 12.61183901 +Pt 4.24568308 4.09109886 12.60897609 +Pt 7.07673664 4.0880331 12.60926823 +Pt 2.83024238 6.54099943 12.60014404 +Pt 5.65258107 6.52330609 12.62838426 +Pt 8.49123231 6.53066407 12.61398689 +Pt -0.00537117 0.01162518 14.94056155 +Pt 2.82306763 0.02028333 14.93367347 +Pt 5.66318381 -0.00263193 14.93061015 +Pt 1.42111064 2.44623439 14.92911126 +Pt 4.20738398 2.43668044 14.94881957 +Pt 7.08257255 2.43747792 15.01904675 +Pt 2.82035978 4.91788424 14.92778911 +Pt 5.63857287 4.94222252 15.01083862 +Pt 8.53097543 4.93148378 14.97047283 +O 7.75272205 3.41798205 18.41394784 +C 7.32195944 4.25961375 17.63723636 +C 6.04059515 3.50677879 16.35814181 +H 6.78627125 5.16933029 17.95906878 +H 5.34771538 3.08497397 17.10195048 +H 8.10666808 4.62573198 16.71225632 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 195, +label = "ON[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79765e-09,'m^2/(molecule*s)'), n=0.240043, Ea=(41.5773,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03784, dn = +|- 0.00478534, dEa = +|- 0.030138 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} {9,vdW} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01280665 1.65032147 12.66124066 +Pt 2.8160185 1.63613958 12.59707433 +Pt 5.6728879 1.63739949 12.61487596 +Pt 1.4133848 4.04690667 12.65748096 +Pt 4.24261907 4.08719859 12.58881348 +Pt 7.07465186 4.06591457 12.62635496 +Pt 2.8293236 6.53609179 12.59236641 +Pt 5.65283207 6.54084862 12.57517391 +Pt 8.49654936 6.52833279 12.56733849 +Pt -0.02543304 -0.01276213 14.91614559 +Pt 2.85108621 -0.02711266 14.87602989 +Pt 5.64591653 -0.00111039 14.92020553 +Pt 1.41367945 2.51744008 15.02565575 +Pt 4.23599325 2.45815599 14.8881508 +Pt 7.00883999 2.4784433 15.08076487 +Pt 2.83580344 4.93882157 14.92561708 +Pt 5.64373812 4.92514224 14.90604804 +Pt 8.48555149 4.95131686 14.91976008 +O 6.64116068 3.68943378 17.7381961 +N 6.95573932 2.43270505 17.14788897 +H 6.11485503 1.9017406 17.39518128 +H 7.44507647 4.21986008 17.58380553 +N 1.33454065 1.84114857 16.87217035 +H 0.43350848 1.78176186 17.34375578 +H 2.1323861 1.44116849 17.34700932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 196, +label = "CC(C)[Pt] + O=CO[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.15725e-17,'m^2/(molecule*s)'), n=1.78091, Ea=(131.744,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04046, dn = +|- 0.00511066, dEa = +|- 0.0321868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01683744 1.63507457 12.65958125 +Pt 2.83916192 1.63109084 12.57707877 +Pt 5.69374819 1.6404864 12.62794732 +Pt 1.42351472 4.08304504 12.57969887 +Pt 4.26026375 4.08472274 12.58555928 +Pt 7.09249607 4.04658387 12.64913277 +Pt 2.85009996 6.53919888 12.59837041 +Pt 5.66433748 6.53944792 12.59860621 +Pt 8.49976632 6.53238994 12.57172619 +Pt 0.0574726 -0.04087832 14.94366813 +Pt 2.87977307 0.00447239 14.91166363 +Pt 5.67423707 -0.00506269 14.88910222 +Pt 1.45391769 2.45693034 14.89849588 +Pt 4.25558349 2.44684216 14.89352109 +Pt 7.09216447 2.51194281 15.24095282 +Pt 2.84752397 4.88544513 14.89958056 +Pt 5.69869117 4.89712546 14.91090007 +Pt 8.53427915 4.93092018 14.91065397 +C 7.9056786 3.49171468 18.00065949 +C 5.73822051 2.21239776 17.96447587 +C 7.04595506 2.49335654 17.26545632 +H 7.9750812 3.21236711 19.06097679 +H 7.43037603 4.48376316 17.969152 +H 8.91440114 3.57666056 17.59730901 +H 5.19162733 1.37406553 17.53148406 +H 5.92324595 1.99866895 19.02663676 +H 5.09637105 3.10349455 17.93830521 +H 7.77288306 1.23902824 17.26932445 +O -0.10927327 0.23583127 17.2482367 +O 0.20737546 -1.77786521 18.22402919 +C -0.21343129 -0.6408351 18.2609187 +H -0.71803864 -0.20805529 19.14208382 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 197, +label = "C=CC=[Pt] + C#[Pt] <=> C$[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50437e-13,'m^2/(molecule*s)'), n=1.52814, Ea=(183.09,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01593, dn = +|- 0.00203615, dEa = +|- 0.0128236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 C u0 p0 c0 {10,S} {11,T} +10 *4 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0161431 1.62162135 12.58228166 +Pt 2.83173064 1.62649656 12.58700252 +Pt 5.66597364 1.63584421 12.5911012 +Pt 1.42374077 4.0912917 12.59208622 +Pt 4.25592616 4.10803891 12.63182283 +Pt 7.08786304 4.10685051 12.62936972 +Pt 2.81304658 6.56560139 12.64043725 +Pt 5.66985153 6.48828571 12.64468092 +Pt 8.52326152 6.56432473 12.63784365 +Pt 0.04655766 -0.01495589 14.92488586 +Pt 2.81624731 -0.00924773 14.92375944 +Pt 5.67659937 0.06569448 15.23927421 +Pt 1.43030719 2.46832153 14.91793063 +Pt 4.18369453 2.48222913 14.91696785 +Pt 7.17399643 2.46910501 14.89524967 +Pt 2.81547116 4.96056809 14.9295447 +Pt 5.68905345 4.90781585 15.22404863 +Pt 8.55323637 4.96268145 14.92739158 +C 4.87743424 4.77054825 18.11902679 +C 5.24367508 5.19444489 19.34875854 +C 5.84368169 4.30616327 17.14886674 +H 3.83087775 4.78947526 17.82876301 +H 4.51327212 5.5613545 20.0590625 +H 6.28379303 5.20285032 19.65580316 +H 6.88032413 4.26366473 17.493762 +C 5.68400166 1.92825522 16.07238912 +H 5.68629534 2.8614913 17.00580381 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 198, +label = "C=C=C[Pt] + O=C=C[Pt] <=> C=C=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.38085e-12,'m^2/(molecule*s)'), n=0.99486, Ea=(113.5,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00262, dn = +|- 0.000337128, dEa = +|- 0.00212322 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {5,D} {7,S} +3 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04748221 1.63200427 12.60475747 +Pt 2.85305666 1.62478537 12.58124388 +Pt 5.65703313 1.64181016 12.70162555 +Pt 1.45651961 4.09446676 12.6059436 +Pt 4.26285616 4.0672739 12.62204075 +Pt 7.09323908 4.0802278 12.61784139 +Pt 2.84418987 6.49551836 12.64558951 +Pt 5.67191936 6.52251743 12.5994388 +Pt 8.51600697 6.53737268 12.58096878 +Pt 0.03510797 0.02192354 14.92617127 +Pt 2.86845878 -0.02370991 14.90008366 +Pt 5.71998807 -0.05461652 14.94061445 +Pt 1.39315835 2.42294774 14.83003973 +Pt 4.24187436 2.33924395 15.04605511 +Pt 7.11356888 2.46841194 15.10440728 +Pt 2.91090868 4.88683778 15.13344454 +Pt 5.77041048 4.96326509 14.94222851 +Pt 8.57976475 4.91578089 14.89361039 +C 3.53690352 2.60656089 17.14830827 +C 3.9620556 3.84616151 16.62161769 +C 5.20387743 4.52464509 16.78090682 +H 4.16990889 2.07315553 17.85189736 +H 2.48128785 2.3713535 17.21203446 +H 5.45203635 5.13653485 17.64595113 +O 8.32626261 4.34377916 18.38853063 +C 6.78677648 2.85126533 17.09960627 +C 7.64528394 3.60553661 17.78755439 +H 6.27252661 2.07728595 17.66003993 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 199, +label = "CN=[Pt] + C=[Pt] <=> CN=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.8397e-06,'m^2/(molecule*s)'), n=0.270441, Ea=(190.275,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03843, dn = +|- 0.00485862, dEa = +|- 0.0305994 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0280476 1.6632716 12.67573977 +Pt 2.82628325 1.64310655 12.59322497 +Pt 5.65811835 1.67303537 12.65412242 +Pt 1.43439786 4.08449673 12.57955259 +Pt 4.26764112 4.09494195 12.61917178 +Pt 7.0851068 4.09535031 12.61874816 +Pt 2.8398697 6.56190763 12.57924364 +Pt 5.65582962 6.51078539 12.65255831 +Pt 8.50499297 6.5625144 12.57446663 +Pt 0.03950278 0.03413418 14.95815 +Pt 2.85446724 -0.00544327 14.90803187 +Pt 5.72663187 0.02996518 14.91302483 +Pt 1.43375773 2.4769143 14.9770069 +Pt 4.20010523 2.39467756 14.95719388 +Pt 7.15464528 2.50973696 15.12968808 +Pt 2.88178511 4.96960601 14.87586307 +Pt 5.75284885 4.9690977 15.09173688 +Pt 8.614055 4.97261303 14.86314456 +N 6.33446658 3.69228358 16.54672188 +C 7.09199654 4.11592524 17.71513651 +H 8.02387684 4.64267408 17.46109025 +H 6.465799 4.78659265 18.31489088 +H 7.34195645 3.23061606 18.30993119 +C 3.90413485 2.63280646 16.82769396 +H 3.85415092 3.61455439 17.28746322 +H 3.80362638 1.77977185 17.49906286 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 200, +label = "[Pt]CCC=[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.0304e-09,'m^2/(molecule*s)'), n=0.656921, Ea=(158.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01071, dn = +|- 0.00137279, dEa = +|- 0.00864577 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 *3 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02251224 1.62518747 12.61231477 +Pt 2.81174483 1.60075931 12.56426476 +Pt 5.69158812 1.62129381 12.61261598 +Pt 1.42866149 4.09359972 12.6514065 +Pt 4.24355199 4.0590602 12.59598718 +Pt 7.03945395 4.07404133 12.70225534 +Pt 2.81918363 6.5048938 12.60909412 +Pt 5.62511323 6.50272892 12.64826294 +Pt 8.46897326 6.51644182 12.57523569 +Pt -0.06613809 0.10260613 14.92966154 +Pt 2.79138962 -0.07976672 14.91599266 +Pt 5.60311711 -0.07952377 14.87921358 +Pt 1.42598321 2.41053447 14.89966771 +Pt 4.23042568 2.29311013 14.8453747 +Pt 7.09494303 2.46305086 15.18276954 +Pt 2.83648579 4.77727443 15.01845196 +Pt 5.65650838 4.78049691 15.08024777 +Pt 8.49221813 4.87222833 14.94991312 +C 8.23587206 1.21842638 17.71749765 +C 7.27246387 2.33644727 17.26645116 +C 7.91963536 -0.00133875 16.89790927 +H 9.27646578 1.530814 17.60021984 +H 8.06011814 1.01728575 18.78796704 +H 7.59081214 3.31802959 17.62566587 +H 6.26100374 2.11546523 17.60981253 +H 6.87762785 -0.31998778 17.07831817 +N 4.21606864 4.88078253 16.57414143 +C 4.09843241 3.9764441 17.72165543 +H 4.96448101 4.10197686 18.37983681 +H 3.18741224 4.22680165 18.27652918 +H 4.03410568 2.93067671 17.40408089 +H 4.17499768 6.1250781 16.95500099 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 201, +label = "C=CC#[Pt] + ON=[Pt] <=> ON[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09661e-12,'m^2/(molecule*s)'), n=2.71197, Ea=(184.777,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03359, dn = +|- 0.00425702, dEa = +|- 0.0268106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00254969 1.64270571 12.60636086 +Pt 2.84116555 1.64311869 12.60278273 +Pt 5.66385055 1.63157404 12.63614993 +Pt 1.42172257 4.09037435 12.58926232 +Pt 4.25612612 4.10201181 12.6036078 +Pt 7.0785399 4.09560337 12.60834889 +Pt 2.80384679 6.56722128 12.66086848 +Pt 5.66427456 6.5209264 12.60723708 +Pt 8.51533528 6.55500645 12.62983785 +Pt 0.0444758 0.01537015 14.92478551 +Pt 2.82679301 0.01223393 14.91058113 +Pt 5.67516179 0.01601874 15.1190735 +Pt 1.4260441 2.46539092 14.92445049 +Pt 4.19634238 2.47786135 14.96785793 +Pt 7.14873144 2.47268448 14.98125132 +Pt 2.82147842 4.91481368 14.9170766 +Pt 5.67970751 4.97110128 15.06309831 +Pt 8.53149368 4.92100894 14.91069702 +C 5.68219785 2.84913199 17.47930736 +C 5.71061632 3.34767845 18.71837893 +C 5.66233918 3.24218721 16.16059604 +H 5.75248569 1.38072073 17.38689601 +H 5.67849447 4.42109444 18.89270653 +H 5.77264032 2.71079237 19.59433862 +O 4.674099 -0.41702549 17.7465568 +N 5.74194989 0.21118774 17.08215475 +H 4.68994176 -0.06246538 18.65615222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 202, +label = "C[Pt] + N=[Pt] <=> N#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.6493e-14,'m^2/(molecule*s)'), n=1.80777, Ea=(202.225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03064, dn = +|- 0.00388848, dEa = +|- 0.0244896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00889788 1.62945398 12.60031184 +Pt 2.85227455 1.62029409 12.60522693 +Pt 5.69902021 1.63876353 12.6349719 +Pt 1.41921102 4.08471738 12.60116783 +Pt 4.25575848 4.08150067 12.58794948 +Pt 7.09280823 4.05286339 12.63496735 +Pt 2.8345796 6.53625536 12.60116941 +Pt 5.68550374 6.52748832 12.60510198 +Pt 8.46512225 6.55504688 12.62578057 +Pt -0.04808755 -0.10964903 14.90885257 +Pt 2.84818503 -0.00978875 15.14333719 +Pt 5.63449713 -0.02183204 14.9302298 +Pt 1.48625628 2.5481914 14.9090759 +Pt 4.31186255 2.45509966 14.91776168 +Pt 7.16012742 2.40449678 15.0827005 +Pt 2.85084114 4.89239355 14.91320433 +Pt 5.69229211 4.8459022 14.9178377 +Pt 8.49866129 4.93868247 14.93044805 +C 7.64757083 2.12258118 17.38364916 +H 8.32900098 2.78727005 17.91678956 +H 7.41368724 1.20019906 17.91753236 +H 6.6974361 2.67040486 17.28446497 +N 1.22445443 0.92742553 16.05785489 +H 0.26843585 1.47893118 16.74794379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 203, +label = "C=C(C)[Pt] + vacantX <=> C=C=C + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62453e-08,'m^2/(molecule*s)'), n=0.684054, Ea=(84.2627,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04507, dn = +|- 0.00567926, dEa = +|- 0.0357679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {5,D} {6,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0214371 1.64062873 12.6210586 +Pt 2.81783773 1.62877429 12.58157088 +Pt 5.6604395 1.61666273 12.64476792 +Pt 1.40961531 4.08708576 12.59618796 +Pt 4.24138853 4.09261014 12.57881058 +Pt 7.07187346 4.05601992 12.63121447 +Pt 2.81445518 6.54630634 12.62230764 +Pt 5.66719389 6.52925866 12.57627906 +Pt 8.51316511 6.54916122 12.63795009 +Pt 0.04622059 -0.01641693 14.89370402 +Pt 2.81054069 -0.0002105 14.91944834 +Pt 5.66527285 0.02392124 15.09664893 +Pt 1.40651715 2.45364981 14.91565126 +Pt 4.19429112 2.48507377 14.87628975 +Pt 7.05778027 2.44858383 15.10481116 +Pt 2.83106677 4.88964056 14.92278002 +Pt 5.65514853 4.90639871 14.92614651 +Pt 8.46492016 4.88610666 14.91711446 +C 5.91527525 0.78260328 17.24193696 +C 7.57803758 2.46865915 18.02891398 +C 6.88041817 1.89478607 17.03887663 +H 5.99209819 -0.63590118 16.52112008 +H 4.88100098 1.08732473 17.38543792 +H 6.22335798 0.10880955 18.04978427 +H 7.46033019 2.12825822 19.05552115 +H 8.25492686 3.29569136 17.85827161 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 204, +label = "C=CO[Pt] + [Pt] <=> C=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0839e-09,'m^2/(molecule*s)'), n=-0.0239085, Ea=(2.34145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00259, dn = +|- 0.000333571, dEa = +|- 0.00210082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02611186 1.65125237 12.5968078 +Pt 2.85785934 1.66684114 12.61044 +Pt 5.67154703 1.67059596 12.61415869 +Pt 1.42674566 4.1111126 12.5815717 +Pt 4.26189948 4.10723138 12.61079683 +Pt 7.09266351 4.11816645 12.60670902 +Pt 2.85232052 6.57912992 12.59771471 +Pt 5.68668885 6.5494941 12.64424592 +Pt 8.51310253 6.57187496 12.60121726 +Pt 0.03772589 0.0710875 14.98064911 +Pt 2.89619875 0.10270611 14.94376789 +Pt 5.7039668 0.07969642 14.94038309 +Pt 1.46304299 2.5190932 14.93003336 +Pt 4.29512698 2.5352612 15.03895184 +Pt 7.14293285 2.49858001 14.90880976 +Pt 2.83557769 4.98300544 14.88714377 +Pt 5.72461879 5.00539576 14.96202886 +Pt 8.54755591 4.97558483 14.91961779 +O 5.37471255 4.50186741 17.14011373 +C 4.4866318 5.29710744 17.75301267 +C 4.75070558 6.57821408 18.12416238 +H 3.51622445 4.84026849 17.96348353 +H 4.01490745 7.13977692 18.6833816 +H 5.72336144 7.02459689 17.95589629 +H 4.73911735 3.35014914 16.43691552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 205, +label = "[Pt]=CCC#[Pt] + CCC=[Pt] <=> [Pt]=CCC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99415e-13,'m^2/(molecule*s)'), n=1.64425, Ea=(157.678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02716, dn = +|- 0.00345252, dEa = +|- 0.0217439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01482709 1.66454278 12.63665679 +Pt 2.82122468 1.65890182 12.61971758 +Pt 5.67925553 1.65013004 12.66072929 +Pt 1.47443412 4.0696515 12.63919689 +Pt 4.29077547 4.09671233 12.62548224 +Pt 7.12417761 4.07898952 12.61093848 +Pt 2.83640616 6.4991461 12.63202411 +Pt 5.67888879 6.53809652 12.60754673 +Pt 8.51793996 6.56114511 12.57143522 +Pt 0.01710881 0.02259817 14.87534032 +Pt 2.92108378 0.02978414 14.9023366 +Pt 5.73980501 0.01377256 14.95749924 +Pt 1.32247647 2.38856171 15.05443481 +Pt 4.22057582 2.40948784 14.99024843 +Pt 6.99922604 2.50522255 15.22092012 +Pt 3.04741142 4.96210902 15.13258084 +Pt 5.91719207 5.01771502 14.96591301 +Pt 8.69219588 4.96910236 14.85260013 +C 5.107408 3.79048196 17.41997553 +C 6.39399082 3.90761661 16.61749862 +C 3.95382531 3.73751832 16.43781249 +H 5.09122943 2.88547154 18.04760162 +H 5.01656781 4.65652928 18.09494443 +H 7.2425546 4.24942499 17.21556698 +C 1.67118563 3.26764473 17.86200115 +C 1.76238923 3.01725203 19.35751879 +C 1.27260874 2.21745039 16.98351242 +H 1.30491229 4.26362777 17.59766287 +H 2.8001258 3.4807389 17.33608033 +H 2.1632891 2.02464436 19.57433595 +H 0.77579561 3.0953366 19.82376852 +H 2.40776632 3.76010768 19.83308444 +H 1.12758852 1.2237443 17.40924009 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 206, +label = "C[Pt] + NC#[Pt] <=> C=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34588e-14,'m^2/(molecule*s)'), n=1.51018, Ea=(211.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02246, dn = +|- 0.00286124, dEa = +|- 0.01802 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01310923 1.61702182 12.6514738 +Pt 2.83534974 1.62675871 12.58401399 +Pt 5.68559906 1.61610062 12.64689678 +Pt 1.40609468 4.07075165 12.57783948 +Pt 4.26488482 4.07132441 12.57789805 +Pt 7.08231615 4.06575468 12.61769297 +Pt 2.83432129 6.53462836 12.61683963 +Pt 5.64139813 6.56017854 12.6367885 +Pt 8.51577217 6.55545153 12.6306336 +Pt -0.02505395 -0.05550976 15.11959809 +Pt 2.8410637 -0.01059867 14.94343957 +Pt 5.69608575 -0.0713796 15.10729655 +Pt 1.43368472 2.41232158 14.9080907 +Pt 4.25103096 2.40783821 14.90376251 +Pt 7.08748634 2.56766017 15.02372765 +Pt 2.83651327 4.79633758 14.86141706 +Pt 5.65472635 4.92505036 14.9149456 +Pt 8.51924009 4.92501238 14.92044307 +C 7.07638214 2.48422474 16.97353131 +H 8.00485577 2.63257824 17.52548728 +H 6.15444353 2.69722021 17.51754296 +H 6.98259971 1.02885506 17.09063978 +N 7.22982553 -0.95083372 17.70576426 +C 7.13321352 -0.09430177 16.64880547 +H 7.5106823 -1.90736662 17.52002746 +H 6.6190557 -0.81438205 18.50137505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 207, +label = "NC[Pt] + CN=[Pt] <=> NC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.0124e-14,'m^2/(molecule*s)'), n=1.70828, Ea=(149.574,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01827, dn = +|- 0.00233282, dEa = +|- 0.014692 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02486902 1.61706065 12.65748196 +Pt 2.83812086 1.65542109 12.58424176 +Pt 5.66745307 1.67307504 12.57087326 +Pt 1.46560228 4.10908235 12.65452264 +Pt 4.25358327 4.1234114 12.64029676 +Pt 7.0773461 4.10683486 12.5982888 +Pt 2.83680988 6.55668246 12.60112763 +Pt 5.6497755 6.54643457 12.64306769 +Pt 8.48178378 6.54692762 12.56901269 +Pt -0.05553221 0.07507121 15.0550293 +Pt 2.80794534 0.06152287 14.90027317 +Pt 5.56776784 0.09660942 14.83866432 +Pt 1.42353476 2.49048104 14.96680607 +Pt 4.22680763 2.51420715 14.91310203 +Pt 7.10081437 2.46799329 14.9234622 +Pt 2.7829055 4.97804738 15.06321965 +Pt 5.83449443 4.85754204 15.00165034 +Pt 8.53262277 4.93657367 14.91465634 +N 6.74684414 5.51665409 17.82382556 +C 5.77114476 4.87907199 17.11869921 +H 5.56325965 3.89526946 17.54126714 +H 4.71215114 5.53420851 16.95447154 +H 7.10556938 6.40138512 17.48548373 +H 7.33454913 5.01536118 18.47483015 +N 3.54899207 6.17246262 16.55806714 +C 2.74805869 6.64626234 17.68706072 +H 3.35634617 7.32620928 18.29539086 +H 1.84680457 7.18189107 17.36273749 +H 2.44974123 5.78611875 18.2972384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 208, +label = "CN[Pt] + O=C[Pt] <=> O=C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40089e-12,'m^2/(molecule*s)'), n=1.13, Ea=(20.7878,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00491, dn = +|- 0.000630831, dEa = +|- 0.00397296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01358543 1.62090043 12.67496914 +Pt 2.83533769 1.63122842 12.57715975 +Pt 5.69251542 1.63854954 12.6391513 +Pt 1.42284775 4.08425186 12.58120649 +Pt 4.25208288 4.08512694 12.58384614 +Pt 7.09018047 4.06000537 12.62066017 +Pt 2.85719021 6.54799638 12.6322608 +Pt 5.65087779 6.553128 12.61170095 +Pt 8.50360767 6.53966121 12.5756639 +Pt 0.03615345 -0.05192511 15.14953192 +Pt 2.86577689 -0.0068408 14.90580445 +Pt 5.67164596 -0.02007335 14.92247585 +Pt 1.43709912 2.44449922 14.89922485 +Pt 4.24178765 2.44108868 14.89464802 +Pt 7.07906125 2.47149233 15.12149605 +Pt 2.83458436 4.88252794 14.91288949 +Pt 5.68107293 4.89604699 14.88200316 +Pt 8.52245858 4.91849372 14.90548088 +N 7.21672382 2.53760454 17.16497555 +C 5.99310959 2.59735507 17.9733295 +H 6.29465711 2.65291353 19.02788392 +H 5.36339609 3.47138708 17.76189168 +H 5.40354071 1.69050429 17.82540608 +H 7.77733283 3.3646394 17.37915692 +O 0.59995003 -0.96366183 17.84189879 +C 0.15529742 -0.09018224 17.15567236 +H -0.29360893 0.89136977 17.50902947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 209, +label = "C=C=C[Pt] + NC=[Pt] <=> C=C=C=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46947e-20,'m^2/(molecule*s)'), n=2.67662, Ea=(185.344,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0223, dn = +|- 0.00284167, dEa = +|- 0.0178968 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00930407 1.6101168 12.61822804 +Pt 2.84915458 1.63483735 12.63591518 +Pt 5.63850409 1.64190002 12.63419787 +Pt 1.41109134 4.07833665 12.57899078 +Pt 4.23867903 4.04755279 12.6417549 +Pt 7.07337601 4.05632163 12.60729806 +Pt 2.84355756 6.53316837 12.61292988 +Pt 5.62751845 6.53710108 12.62118316 +Pt 8.47956214 6.52475846 12.57035229 +Pt 0.01311326 -0.06428178 15.13252759 +Pt 2.80905876 -0.06184597 14.91429121 +Pt 5.62945435 -0.0616938 14.85653092 +Pt 1.38083862 2.42568189 14.8904227 +Pt 4.1264662 2.41657817 15.18527467 +Pt 7.09840548 2.47607643 14.95102032 +Pt 2.79838985 4.879881 14.91479952 +Pt 5.6576336 4.89273757 14.90049247 +Pt 8.49350738 4.89984227 14.91526559 +C 3.94722186 2.23388626 17.36705431 +C 5.31457243 2.13653245 17.136106 +C 6.55985516 2.03541107 16.82147873 +H 3.38068853 1.33117839 17.58420187 +H 3.55081653 3.13815356 17.82289692 +H 7.49944473 1.0415194 17.20022705 +N -0.46738074 -0.98928719 17.95645167 +C -0.09290023 0.10108056 17.22730357 +H 0.13103821 -1.37714384 18.67121194 +H -1.21016887 -1.58367951 17.6129773 +H 0.79122189 0.57656486 17.66027144 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 210, +label = "ON[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31719e-14,'m^2/(molecule*s)'), n=1.75352, Ea=(81.0256,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01688, dn = +|- 0.00215685, dEa = +|- 0.0135838 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00908402 1.60495904 12.57354838 +Pt 2.81875319 1.59449715 12.59215101 +Pt 5.66514818 1.62350103 12.58926289 +Pt 1.42257245 4.07619737 12.5774962 +Pt 4.25857368 4.08171148 12.63408433 +Pt 7.08247607 4.08873259 12.61158499 +Pt 2.81316916 6.5437886 12.63115097 +Pt 5.69077914 6.48630505 12.69479921 +Pt 8.50098414 6.53728232 12.63894124 +Pt 0.03040089 -0.01553967 14.94275789 +Pt 2.78745719 -0.0698508 15.08158275 +Pt 5.75226392 0.01473429 15.0567106 +Pt 1.41114498 2.4570282 14.90526076 +Pt 4.18119647 2.46176722 14.88418014 +Pt 7.16624008 2.4465415 14.86124786 +Pt 2.82973197 4.91819984 14.91434781 +Pt 5.68763291 4.84290514 15.13001385 +Pt 8.5534353 4.88878128 14.91970704 +O 6.04324709 3.04386447 17.47003959 +N 5.55155485 4.21715428 17.06327003 +H 4.61203922 4.36209064 17.45257145 +H 5.39191456 2.1400715 17.12931856 +O 3.09858587 0.13231157 18.03269514 +C 3.54927039 0.42025449 16.96822822 +C 4.64875306 1.13061197 16.35032789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 211, +label = "[Pt]C=CC=[Pt] + OCO[Pt] <=> [Pt]C=CC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60499e-12,'m^2/(molecule*s)'), n=0.566715, Ea=(23.8929,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0147, dn = +|- 0.00188034, dEa = +|- 0.0118423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06008781 1.6672571 12.65529279 +Pt 2.77905436 1.60465878 12.60248835 +Pt 5.65786152 1.63639962 12.65286097 +Pt 1.38780184 4.08262701 12.59513477 +Pt 4.23340319 4.10799135 12.59127954 +Pt 7.05296563 4.09691807 12.61176216 +Pt 2.79485326 6.55682635 12.60937677 +Pt 5.6303633 6.53711169 12.62920994 +Pt 8.47542872 6.56748525 12.59592707 +Pt -0.0206689 0.0578789 14.91656277 +Pt 2.79266544 -0.03200368 15.07831304 +Pt 5.70979003 0.11384545 14.98554688 +Pt 1.40128698 2.44659267 14.96176784 +Pt 4.12232515 2.42945162 14.86360969 +Pt 7.13625263 2.56668306 15.12743233 +Pt 2.76806676 4.91016712 14.89935521 +Pt 5.47481984 4.89265918 14.98340898 +Pt 8.54427589 4.95440171 14.89576473 +C 6.50156834 4.99337026 16.98767527 +C 7.55676524 5.81161643 16.44030861 +C 6.25195048 3.63160484 16.60175133 +H 5.90163271 5.39578729 17.80682936 +H 5.57482449 3.06071573 17.23754871 +H 8.59375045 6.53463658 17.05895086 +O 11.14455926 5.47017601 17.77946375 +O 9.59790058 7.20009778 17.16678387 +C 10.57060909 6.74342777 18.08369368 +H 10.09490282 6.70814032 19.07205923 +H 11.40489804 7.44711253 18.08227615 +H 10.47016034 4.78388755 17.89361474 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 212, +label = "C=CC=[Pt] + ON=[Pt] <=> C=CC[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.79256e-14,'m^2/(molecule*s)'), n=1.42924, Ea=(86.5519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03258, dn = +|- 0.00413042, dEa = +|- 0.0260133 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {4,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01082891 1.63746257 12.63553981 +Pt 2.83564015 1.61735511 12.61000272 +Pt 5.68934833 1.64266714 12.63483878 +Pt 1.41910923 4.07702152 12.60189244 +Pt 4.25524983 4.08037874 12.58667568 +Pt 7.08353511 4.05653898 12.63904218 +Pt 2.8399966 6.53515243 12.59956544 +Pt 5.67793981 6.53992309 12.61003628 +Pt 8.46921291 6.54799687 12.61774339 +Pt -0.06711561 -0.08786882 14.92646061 +Pt 2.92600602 -0.0580739 15.12660678 +Pt 5.65325336 -0.02696682 14.90627329 +Pt 1.4551978 2.54863043 14.92555748 +Pt 4.28108631 2.45207593 14.90822573 +Pt 7.07273532 2.44693928 15.19447018 +Pt 2.84346648 4.89231541 14.91165773 +Pt 5.67451779 4.87055853 14.91236748 +Pt 8.50466317 4.91433653 14.91888273 +C 6.32404462 1.68505925 18.05180084 +C 6.02330765 2.0469914 19.3263991 +C 7.21224762 2.4310244 17.20057628 +H 5.91911828 0.75120642 17.66893968 +H 5.40065608 1.41927007 19.95196576 +H 6.39838146 2.96707421 19.76021896 +H 7.54699661 3.38430849 17.6215119 +O 1.01963497 1.04433622 17.34779353 +N 1.31829639 0.87118528 16.06924231 +H 0.02815504 1.61304998 17.33022532 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 213, +label = "OC=[Pt] + N#[Pt] <=> N=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28558e-13,'m^2/(molecule*s)'), n=1.24744, Ea=(5.86464,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0408, dn = +|- 0.0051527, dEa = +|- 0.0324516 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03206819 1.66814092 12.64996079 +Pt 2.82666448 1.61405166 12.62627724 +Pt 5.68516875 1.66633565 12.64651737 +Pt 1.40549044 4.09560429 12.61085065 +Pt 4.25021532 4.09582421 12.60882657 +Pt 7.07484832 4.09403645 12.60937308 +Pt 2.82814866 6.54815327 12.58940403 +Pt 5.66177 6.56261123 12.6046337 +Pt 8.48688651 6.56063589 12.60568608 +Pt -0.02975403 0.02837177 14.91306223 +Pt 2.82621838 0.0682603 15.1265962 +Pt 5.68000229 0.02604036 14.91099263 +Pt 1.43870917 2.45233881 14.93385727 +Pt 4.21099796 2.45400929 14.93039229 +Pt 7.07006738 2.47013642 15.18479009 +Pt 2.82576877 4.92150761 14.91589142 +Pt 5.5763463 4.905522 14.93698859 +Pt 8.56913695 4.89995569 14.94366707 +O 7.03685686 3.81887735 17.76703107 +C 7.02760228 2.73937845 17.10709577 +H 6.99772718 1.83949296 17.73488202 +H 7.05906444 4.77329506 17.10883918 +N 7.07276447 5.63827738 16.04817222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 214, +label = "CC[Pt] + C=CC=[Pt] <=> CC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.10312e-19,'m^2/(molecule*s)'), n=2.51509, Ea=(93.6713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01265, dn = +|- 0.00161928, dEa = +|- 0.0101982 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *1 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00988897 1.59820759 12.63168707 +Pt 2.81905453 1.62639416 12.57794531 +Pt 5.65557321 1.62614255 12.5903479 +Pt 1.39957809 4.07422144 12.57162335 +Pt 4.25607681 4.08835815 12.63118458 +Pt 7.04281701 4.0924448 12.63629687 +Pt 2.83984752 6.53752905 12.63054314 +Pt 5.63482259 6.51954962 12.65986398 +Pt 8.48370855 6.52682461 12.58007514 +Pt -0.03129623 -0.01883625 15.12883796 +Pt 2.82524726 -0.00938179 14.89167659 +Pt 5.62268842 -0.02013087 14.90430812 +Pt 1.39933329 2.44292557 14.91479247 +Pt 4.21483634 2.41568829 14.90185334 +Pt 7.05949322 2.43372856 14.91085819 +Pt 2.77787258 4.86100129 14.89457232 +Pt 5.63629713 4.87842329 15.14488346 +Pt 8.48564136 4.88228601 14.91616891 +C 4.93165766 4.04963466 18.04155099 +C 5.6296188 5.02211611 17.13100793 +H 5.48936051 3.10507464 18.02308033 +H 3.91185452 3.83073141 17.72122977 +H 4.9224039 4.41894604 19.07367564 +H 6.56954008 5.41678891 17.52880842 +H 4.91420217 6.13090845 17.24734844 +C -1.1749732 -0.24684164 17.93900334 +C -1.44341648 0.5282739 19.00574316 +C 0.0434046 -0.09806461 17.14157974 +H -1.89536652 -0.99319091 17.61642455 +H -2.37483699 0.43083986 19.55095128 +H -0.75265867 1.29588775 19.33953891 +H 0.78766761 0.57945787 17.56891532 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 215, +label = "CCC[Pt] + OC=[Pt] <=> CCC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.6906e-19,'m^2/(molecule*s)'), n=2.29974, Ea=(102.007,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01796, dn = +|- 0.00229381, dEa = +|- 0.0144464 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00355818 1.61297183 12.62390859 +Pt 2.82286105 1.63552502 12.58364333 +Pt 5.65411186 1.63746598 12.59101391 +Pt 1.40583251 4.08678891 12.57231045 +Pt 4.25337878 4.10023535 12.63398591 +Pt 7.04435133 4.10561531 12.635596 +Pt 2.84087398 6.55104215 12.63375465 +Pt 5.63970883 6.5239732 12.67300331 +Pt 8.48437882 6.5406903 12.58025192 +Pt -0.02961286 0.03388943 15.12943525 +Pt 2.82416636 0.01794085 14.90636873 +Pt 5.62439484 0.00427036 14.9160502 +Pt 1.40445663 2.47195479 14.91715655 +Pt 4.21711568 2.44352531 14.91369172 +Pt 7.06498838 2.45171527 14.89576722 +Pt 2.7825324 4.89838345 14.90742818 +Pt 5.64456096 4.91536354 15.1576866 +Pt 8.49593954 4.912356 14.90473116 +C 6.5863092 4.93890831 18.10613768 +C 7.0421126 3.50422914 18.46609974 +C 5.47174019 4.89554535 17.10186937 +H 6.21239936 5.41459848 19.02197471 +H 7.43266496 5.52082098 17.7367599 +H 6.21267998 2.90391194 18.84548525 +H 7.81142511 3.56177744 19.23995765 +H 7.45909214 3.0004427 17.59230191 +H 4.55050027 4.43337294 17.47408549 +H 4.80859498 6.2638738 17.2915681 +O -1.17261281 -0.03669385 17.86969969 +C 0.01318051 -0.04381129 17.1700494 +H 0.69977642 0.6712146 17.63363648 +H -1.86047488 -0.47691473 17.33245611 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 216, +label = "CC(C)[Pt] + O=C=C=[Pt] <=> CC(C)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.75604e-11,'m^2/(molecule*s)'), n=0.827153, Ea=(222.896,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04268, dn = +|- 0.0053844, dEa = +|- 0.0339108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02695066 1.63007236 12.66199106 +Pt 2.82447268 1.63198389 12.57810243 +Pt 5.67304597 1.64417748 12.6258458 +Pt 1.4125477 4.08644003 12.57977594 +Pt 4.24475398 4.08957519 12.58943605 +Pt 7.07394323 4.05628568 12.63504569 +Pt 2.83796101 6.54435173 12.61899658 +Pt 5.63805432 6.54774424 12.6259624 +Pt 8.48482367 6.53589002 12.57152889 +Pt 0.01729984 -0.0098628 15.02146893 +Pt 2.85620101 0.00242421 14.90863054 +Pt 5.63320955 -0.01213989 14.89175519 +Pt 1.42073484 2.47560128 14.89180921 +Pt 4.22263857 2.456671 14.89939449 +Pt 7.03956693 2.47453014 15.18128259 +Pt 2.81299111 4.88974045 14.91099944 +Pt 5.67207644 4.88919641 14.91446221 +Pt 8.49267844 4.91430069 14.90711356 +C 7.81297607 3.389748 17.99051749 +C 5.78548452 1.87763192 17.92166711 +C 7.0723127 2.30043181 17.24601545 +H 7.92317463 3.10590269 19.04471594 +H 7.2299742 4.31919971 17.95853552 +H 8.80286822 3.58952066 17.57950974 +H 5.35455129 0.97456397 17.48424985 +H 5.97419335 1.69070492 18.98718304 +H 5.03986617 2.68005198 17.85525203 +H 7.81928762 1.31991181 17.23802327 +O -0.30600844 -1.37344235 18.96217496 +C -0.21252514 -0.7430893 17.96505357 +C 0.0558147 0.07669343 16.96514662 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 217, +label = "CC(C)=[Pt] + C#[Pt] <=> C=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00738461,'m^2/(molecule*s)'), n=-1.2194, Ea=(188.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06293, dn = +|- 0.00786304, dEa = +|- 0.0495212 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00988752 1.65516053 12.6345343 +Pt 2.87698578 1.6609666 12.64746796 +Pt 5.66972353 1.67493016 12.6838628 +Pt 1.45268397 4.07741124 12.58122185 +Pt 4.28538779 4.07341302 12.68263804 +Pt 7.08902054 4.09285678 12.60395998 +Pt 2.8457616 6.54702341 12.56753656 +Pt 5.67574815 6.519859 12.63471186 +Pt 8.50464314 6.57509889 12.58115441 +Pt 0.0053214 0.0026944 14.91717133 +Pt 2.86638773 -0.06935425 14.97259571 +Pt 5.74884933 0.01070524 14.91315726 +Pt 1.37297537 2.51580612 14.97223255 +Pt 4.2484398 2.45141146 15.31990216 +Pt 7.12147571 2.52815683 15.08908421 +Pt 2.88410179 4.97209584 14.9125659 +Pt 5.74986534 4.90286672 15.08936022 +Pt 8.60653203 4.96879562 14.81903542 +C 7.33059421 4.23343369 17.70835578 +C 5.21089661 3.00637493 17.23406365 +C 6.38974461 3.68863779 16.64502399 +H 6.78859428 4.94633814 18.34265152 +H 8.20391547 4.73809845 17.29083378 +H 7.67766961 3.4088178 18.34376467 +H 4.57842467 3.68183733 17.81634302 +H 5.4786259 2.11675918 17.81073005 +H 3.76229516 2.19167857 16.81438718 +C 2.46852223 1.42503383 16.18344679 +H 2.24725519 1.29533585 17.2473828 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 218, +label = "OC=[Pt] + O=C=C=[Pt] <=> OC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.4254e-14,'m^2/(molecule*s)'), n=1.85053, Ea=(181.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04402, dn = +|- 0.00554983, dEa = +|- 0.0349527 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *3 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04173842 1.63964969 12.654303 +Pt 2.79576544 1.60518036 12.5986395 +Pt 5.66947073 1.64183502 12.60649285 +Pt 1.39951912 4.09795677 12.61433615 +Pt 4.26863808 4.1065812 12.62015362 +Pt 7.07425712 4.08534432 12.62660737 +Pt 2.82902855 6.53701511 12.58438544 +Pt 5.66064286 6.51729505 12.65908893 +Pt 8.47722347 6.55088079 12.60734504 +Pt -0.01259836 -0.0223312 14.93155179 +Pt 2.81907743 0.11349246 15.07125614 +Pt 5.6800463 -0.00275768 14.89593432 +Pt 1.39947883 2.4610378 14.95053955 +Pt 4.17189413 2.44019427 14.85807023 +Pt 7.09094232 2.39251306 15.10076355 +Pt 2.83917305 4.9052793 14.91775047 +Pt 5.6138687 4.85526561 15.13943429 +Pt 8.60044662 4.89500866 14.93350414 +O 5.55198058 3.00816602 17.68622695 +C 6.21957593 3.35752077 16.59559874 +H 7.15442333 4.30500138 17.04394659 +H 4.70340054 2.56597011 17.46480884 +O 7.16327336 7.19814092 18.04906432 +C 7.16588103 6.69486753 16.96554042 +C 7.25315282 5.38924547 16.33410368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 219, +label = "[Pt]#CCC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7137e-13,'m^2/(molecule*s)'), n=1.60448, Ea=(14.1224,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01037, dn = +|- 0.0013289, dEa = +|- 0.00836941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,T} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {8,T} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01683841 1.61346696 12.65193818 +Pt 2.8543451 1.63132819 12.61092882 +Pt 5.67241031 1.64672404 12.66541253 +Pt 1.40418591 4.07245832 12.56845217 +Pt 4.24508826 4.07457946 12.61847743 +Pt 7.06633622 4.05935317 12.63178133 +Pt 2.84398246 6.54226349 12.63292619 +Pt 5.6369209 6.52366762 12.65238355 +Pt 8.49191791 6.52744425 12.56589837 +Pt -0.01980457 -0.07910468 15.0878538 +Pt 2.83076047 -0.02436546 14.90348726 +Pt 5.59815075 -0.04649773 14.90726695 +Pt 1.42535494 2.43376315 14.89046354 +Pt 4.139154 2.4003555 15.08876591 +Pt 7.12823846 2.40575993 15.1362143 +Pt 2.76341507 4.87175913 14.90670289 +Pt 5.65526474 4.93012128 15.02272005 +Pt 8.50267612 4.90719898 14.90059315 +C 5.99173536 3.0492448 17.55616621 +C 5.456322 3.35707243 16.16976447 +C 7.18942626 2.29172729 17.06375546 +H 5.31635558 2.44189743 18.1738348 +H 6.28085713 3.94182573 18.12728326 +N -0.58185646 -0.98603004 17.81195159 +N -0.10860809 0.02149584 17.08482685 +H -1.2388157 -0.75969897 18.55478061 +H -0.72326431 -1.87745055 17.33211763 +H -0.5460122 1.0911979 17.38910065 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 220, +label = "CO[Pt] + CN=[Pt] <=> CN[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.51723e-06,'m^2/(molecule*s)'), n=-1.07837, Ea=(103.46,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07759, dn = +|- 0.00962754, dEa = +|- 0.060634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00814178 1.64222672 12.61256376 +Pt 2.8411042 1.64060621 12.60788157 +Pt 5.67373582 1.65346752 12.6066566 +Pt 1.42420037 4.13362747 12.56596498 +Pt 4.25031421 4.10089027 12.59688666 +Pt 7.09046836 4.10020881 12.59790802 +Pt 2.86494711 6.58565532 12.65801867 +Pt 5.67119999 6.54401291 12.61818767 +Pt 8.48200598 6.58631076 12.65593529 +Pt 0.00490538 0.02998064 15.06469754 +Pt 2.87023467 0.02561807 15.05141327 +Pt 5.68299923 0.01796173 14.95224558 +Pt 1.43381548 2.55583804 14.86652371 +Pt 4.26115041 2.46695758 14.93156132 +Pt 7.10015305 2.46652896 14.94236168 +Pt 2.84772145 4.92113184 14.93268551 +Pt 5.67999297 4.83068942 14.96075898 +Pt 8.51571353 4.91887674 14.92781157 +O 4.58184422 2.16545344 18.83020564 +C 4.9689138 3.27656983 18.54030871 +H 6.04667523 3.52766119 18.48161754 +H 4.26698868 4.10642175 18.31983031 +H 5.68650906 5.59398349 16.39571148 +N 5.69535633 7.26821102 16.49218019 +C 5.72490616 8.00165092 17.75268969 +H 6.6355811 7.73434785 18.29710274 +H 5.71993015 9.08945014 17.60665485 +H 4.84826815 7.71786759 18.34442355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 221, +label = "O[Pt] + C#[Pt] <=> C$[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9399e-13,'m^2/(molecule*s)'), n=1.41359, Ea=(82.6014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00979, dn = +|- 0.00125528, dEa = +|- 0.0079057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,T} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,Q} +6 *5 X u0 p0 c0 {5,Q} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03323506 1.66628389 12.63904565 +Pt 2.82101494 1.61016125 12.62500576 +Pt 5.67693967 1.66649912 12.64100813 +Pt 1.41106624 4.08941466 12.59143111 +Pt 4.23377762 4.08908683 12.59380483 +Pt 7.06839242 4.10700104 12.5945601 +Pt 2.82158201 6.54579718 12.59711611 +Pt 5.65401828 6.5693964 12.60898765 +Pt 8.48350923 6.569247 12.60777564 +Pt -0.05579438 0.05614674 14.92572792 +Pt 2.81021651 -0.00677089 15.18496897 +Pt 5.67345382 0.05420071 14.92838468 +Pt 1.42837548 2.45356911 14.92559392 +Pt 4.19242496 2.45394181 14.92945817 +Pt 7.04891373 2.4995677 15.0492099 +Pt 2.80942526 4.92835104 14.93537053 +Pt 5.54998694 4.94898643 14.92685113 +Pt 8.56340381 4.94261747 14.92204088 +O 7.11267029 3.1983023 17.11416246 +H 6.28883074 2.91190365 17.54369304 +C 7.06291817 5.54352805 16.07196119 +H 7.06046619 4.54410504 16.92768111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 222, +label = "[Pt]=CCC=[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06659e-11,'m^2/(molecule*s)'), n=1.58969, Ea=(156.705,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01499, dn = +|- 0.00191662, dEa = +|- 0.0120708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} +13 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02511248 1.61403802 12.56490171 +Pt 2.86410518 1.66814628 12.60810263 +Pt 5.62488181 1.6045692 12.64779183 +Pt 1.36960683 4.09365259 12.60945894 +Pt 4.25341421 4.0919773 12.64415044 +Pt 7.05870579 4.10111801 12.6219513 +Pt 2.81458187 6.57169346 12.59828636 +Pt 5.68290287 6.51955596 12.65653913 +Pt 8.52244665 6.52477832 12.67166561 +Pt 0.03499323 0.07768232 14.97825428 +Pt 2.90356997 0.11374805 14.87766552 +Pt 5.5517424 -0.0313036 15.36725934 +Pt 1.42283571 2.44524617 14.89965177 +Pt 4.3205912 2.49489846 15.18097795 +Pt 7.08758962 2.36062291 14.79890308 +Pt 2.68863512 4.90377054 14.81480931 +Pt 5.59216551 5.01480848 15.12345653 +Pt 8.39460614 4.80205203 15.16366343 +C 6.33049936 3.76947935 17.43897392 +C 4.93040824 3.7800978 16.79789814 +C 7.02899297 4.89133912 16.6541388 +H 6.2784404 4.01846142 18.50839961 +H 6.82838275 2.7953278 17.35297483 +H 4.10762556 3.45358935 17.45121168 +H 7.14183599 5.81120448 17.23131192 +O 11.90517639 5.99303685 17.3623215 +N 11.50453182 6.39200418 16.18660384 +H 12.71977328 5.07009085 17.09373526 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 223, +label = "OCO[Pt] + CN[Pt] <=> CN=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19132e-13,'m^2/(molecule*s)'), n=1.41274, Ea=(-8.06333,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02037, dn = +|- 0.0025979, dEa = +|- 0.0163615 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02370502 1.64072082 12.62508311 +Pt 2.80480305 1.64343234 12.59258332 +Pt 5.64978362 1.64289993 12.59981908 +Pt 1.41257282 4.04897642 12.66682095 +Pt 4.22641501 4.0941238 12.59701722 +Pt 7.05882371 4.08273267 12.60578674 +Pt 2.85981633 6.54848126 12.66293241 +Pt 5.63736067 6.54544255 12.59522213 +Pt 8.50881922 6.52063241 12.54595732 +Pt -0.03219098 0.0203855 15.06836395 +Pt 2.87630199 -0.03906669 14.82985347 +Pt 5.61993374 -0.01643658 14.90402708 +Pt 1.3682203 2.45587205 15.06483287 +Pt 4.16181029 2.4690119 14.90579007 +Pt 6.91989063 2.52306996 14.93728908 +Pt 2.79271571 4.91433789 14.96615014 +Pt 5.59760401 4.94638262 14.91589547 +Pt 8.46851095 4.92365136 14.92015693 +O 6.64449556 1.72542245 19.29632003 +O 7.11839468 2.47932003 17.15073957 +C 6.17225684 1.77904993 17.96911341 +H 6.06293894 0.73756949 17.64738271 +H 5.21727866 2.30933615 17.87830958 +H 6.66401669 2.62578977 19.65143772 +N 0.68276445 1.23325147 16.57488329 +C 1.55971606 0.7342712 17.63293615 +H 1.90236077 1.58736569 18.23064231 +H 0.97650908 0.06815256 18.27946286 +H 2.43821145 0.18717318 17.26543022 +H -0.42118927 1.8870034 17.04776219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 224, +label = "C=C=C[Pt] + O=[Pt] <=> C=C=C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31637e-14,'m^2/(molecule*s)'), n=1.37077, Ea=(88.0677,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03068, dn = +|- 0.00389304, dEa = +|- 0.0245183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0340442 1.67253425 12.67986855 +Pt 2.85685483 1.60578408 12.72339399 +Pt 5.67885133 1.66163132 12.61172905 +Pt 1.39311547 4.08322577 12.64228021 +Pt 4.2270156 4.04125921 12.58232058 +Pt 7.08762412 4.0921387 12.62578613 +Pt 2.86384842 6.52532588 12.55612326 +Pt 5.672582 6.56768477 12.5859399 +Pt 8.50299094 6.54930399 12.57666489 +Pt 0.04889342 0.01908995 14.93695817 +Pt 2.86079454 -0.03562252 15.03941227 +Pt 5.7993983 0.02103194 14.80777389 +Pt 1.46812007 2.43849256 14.97654007 +Pt 4.21459403 2.36562669 15.10903559 +Pt 7.20706219 2.44587038 15.15917422 +Pt 2.87288851 4.91173151 14.9202416 +Pt 5.5576172 4.93133855 14.81535547 +Pt 8.69219492 4.9484559 14.93486331 +C 4.71765779 2.098297 17.22275774 +C 5.77304502 2.83652955 16.6450809 +C 6.27005678 4.09249856 16.48683256 +H 4.82751455 1.03980917 17.42512194 +H 4.03467668 2.6382593 17.87424066 +H 7.05994219 5.11634065 16.80783631 +O 7.8536499 6.04345769 16.51235142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 225, +label = "CCC[Pt] + vacantX <=> C=CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2132e-12,'m^2/(molecule*s)'), n=0.894801, Ea=(64.6258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0729, dn = +|- 0.00906552, dEa = +|- 0.0570944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {12,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *3 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00232819 1.63285316 12.58372939 +Pt 2.82694092 1.62215579 12.61123077 +Pt 5.65568401 1.6322223 12.5970171 +Pt 1.41118023 4.08206921 12.58068267 +Pt 4.25756874 4.09120061 12.62650833 +Pt 7.05903383 4.09272477 12.62911355 +Pt 2.82377004 6.5336001 12.58642413 +Pt 5.66635919 6.51937247 12.63824437 +Pt 8.4781026 6.54078352 12.61388451 +Pt -0.04475113 0.01164027 14.89307894 +Pt 2.81332404 -0.00773476 15.02271661 +Pt 5.64752744 -0.0030026 14.9230024 +Pt 1.40320993 2.45121883 14.91908883 +Pt 4.2336734 2.44909648 14.92401429 +Pt 7.06558351 2.44360078 14.91397359 +Pt 2.81244068 4.89938946 14.91859579 +Pt 5.65290209 4.91285927 15.11382554 +Pt 8.50853177 4.8877908 14.91230725 +C 6.22499981 6.13004559 17.8810729 +C 5.33263755 7.19436079 18.44917992 +C 5.70964701 4.91585439 17.36512132 +H 6.88976258 7.0989919 16.5960694 +H 7.26549093 6.13076852 18.19935296 +H 4.38100198 7.24217703 17.91674768 +H 5.79670058 8.18074118 18.43026969 +H 5.12189131 6.94837112 19.49859321 +H 6.34154703 4.03939993 17.48435297 +H 4.64781602 4.74598926 17.53112375 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 226, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.32018e-17,'m^2/(molecule*s)'), n=1.65104, Ea=(74.4217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01981, dn = +|- 0.00252681, dEa = +|- 0.0159138 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0194446 1.63757441 12.6396233 +Pt 2.82817258 1.62533857 12.58192146 +Pt 5.67720112 1.61699912 12.66042273 +Pt 1.4128682 4.07830877 12.59890298 +Pt 4.24467638 4.07707998 12.58423853 +Pt 7.0761996 4.05008164 12.63622754 +Pt 2.81481316 6.53846317 12.63256161 +Pt 5.66266705 6.52905594 12.57201533 +Pt 8.51216308 6.53983343 12.6312061 +Pt 0.0234786 -0.02894034 14.90573265 +Pt 2.81435955 -0.01523906 14.91290114 +Pt 5.66258035 -0.05312662 15.11466065 +Pt 1.43288085 2.43391631 14.92555174 +Pt 4.23501926 2.43243576 14.89621515 +Pt 7.07317296 2.46530683 15.16294882 +Pt 2.84156627 4.86686435 14.92094542 +Pt 5.6545647 4.90648867 14.9067383 +Pt 8.49081472 4.88551325 14.91969996 +O 8.22930972 2.06875856 17.81481973 +C 6.13914406 3.13781501 18.06233945 +C 7.05061426 2.31826672 17.18270126 +H 5.10391311 3.06295775 17.73052791 +H 6.44246077 4.18767739 18.00365095 +H 6.22772301 2.80007875 19.1002602 +H 6.34680153 1.13208998 17.19118274 +H 8.87661323 1.73842647 17.1521132 +N 4.68000849 -0.07985024 17.9346793 +C 5.80254444 -0.01159116 17.1553341 +H 4.68852878 -0.59607862 18.80078308 +H 3.78051374 0.17531956 17.55319905 +H 6.62736806 -0.59801204 17.56987055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 227, +label = "CN[Pt] + OC=[Pt] <=> OC[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.0403e-13,'m^2/(molecule*s)'), n=1.30717, Ea=(89.1195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01803, dn = +|- 0.00230233, dEa = +|- 0.0145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03160289 1.61242664 12.71209597 +Pt 2.81997064 1.62873616 12.58436143 +Pt 5.67180122 1.63506976 12.62874836 +Pt 1.408249 4.07036041 12.57981155 +Pt 4.24131455 4.07948828 12.58722039 +Pt 7.0796126 4.0626344 12.60186733 +Pt 2.84835506 6.53826654 12.63759222 +Pt 5.63856044 6.55506358 12.6244896 +Pt 8.49075795 6.53549465 12.57140174 +Pt 0.01898048 -0.05874645 15.17437369 +Pt 2.85281992 -0.01502897 14.91901696 +Pt 5.64440087 -0.03473975 14.90478892 +Pt 1.43223798 2.4424445 14.9271445 +Pt 4.21814774 2.43297203 14.90470806 +Pt 7.06911377 2.46020465 15.05981051 +Pt 2.81541618 4.86568914 14.92283165 +Pt 5.67201021 4.88386064 14.8700368 +Pt 8.51296992 4.91048175 14.90025427 +N 6.99334672 2.65646147 17.08005902 +C 6.81562795 1.55377921 17.90096469 +H 6.95728781 1.77727123 18.96374668 +H 5.89157052 1.00227675 17.70581049 +H 7.62352366 0.70198612 17.6414791 +H 7.69140102 3.31177508 17.41688873 +O 8.44382319 -1.41317515 17.78553649 +C 8.6890691 -0.26623889 17.13836122 +H 9.46972927 0.29538388 17.65885444 +H 7.8850967 -1.99158345 17.21314835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 228, +label = "N=C=[Pt] + O=C=[Pt] <=> N=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.95329e-06,'m^2/(molecule*s)'), n=-0.0643099, Ea=(153.455,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00772, dn = +|- 0.000991156, dEa = +|- 0.00624227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 X u0 p0 c0 {2,D} +4 N u0 p1 c0 {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,D} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {6,S} +4 *3 C u0 p0 c0 {3,D} {5,D} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01103823 1.63318334 12.62035981 +Pt 2.83166273 1.64540852 12.56391786 +Pt 5.67498234 1.63433206 12.62389828 +Pt 1.39754409 4.09883914 12.62485432 +Pt 4.26513732 4.0993625 12.62745168 +Pt 7.07893796 4.08327389 12.62695397 +Pt 2.83010463 6.5327485 12.59962032 +Pt 5.6617989 6.5258312 12.60508373 +Pt 8.49379321 6.52603916 12.6049496 +Pt 0.00952489 -0.03301014 14.92620831 +Pt 2.8307846 0.050873 14.8857582 +Pt 5.65096159 -0.03309553 14.92782846 +Pt 1.43573185 2.44396953 14.91233159 +Pt 4.22643174 2.44277629 14.91439225 +Pt 7.08165767 2.36399659 15.02758014 +Pt 2.82850846 4.89722439 14.93691099 +Pt 5.6722765 4.90125176 15.05661354 +Pt 8.47564492 4.90389473 15.05726143 +N 7.16546737 2.4475543 18.02231951 +C 7.1157833 2.94452855 16.9073915 +H 7.16964204 2.95106818 18.90191248 +O 7.04329349 5.46225172 17.66623743 +C 7.03584691 4.79958331 16.66788772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 229, +label = "CCC[Pt] + C=C=C[Pt] <=> CCC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89126e-19,'m^2/(molecule*s)'), n=1.44243, Ea=(78.4537,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04987, dn = +|- 0.00626971, dEa = +|- 0.0394865 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00616922 1.61215503 12.62830713 +Pt 2.82589691 1.63693691 12.58329811 +Pt 5.67002371 1.63441708 12.6098708 +Pt 1.37258083 4.0773011 12.59310911 +Pt 4.27299915 4.0941332 12.61097247 +Pt 7.07156941 4.1542789 12.72972837 +Pt 2.83197528 6.54351856 12.56861814 +Pt 5.64288015 6.5375319 12.68337633 +Pt 8.48351185 6.54402542 12.63090126 +Pt -0.01050405 0.0459888 15.07231453 +Pt 2.82551121 0.04193532 14.93107753 +Pt 5.67659457 0.03992493 14.95558674 +Pt 1.41828498 2.45071535 14.91676073 +Pt 4.24567983 2.45684323 14.89518584 +Pt 7.09127423 2.49772399 14.9295965 +Pt 2.82015109 4.87788161 14.84179931 +Pt 5.67534266 4.92882902 15.24621745 +Pt 8.49409816 4.92249663 15.17335196 +C 6.14937483 5.48777242 18.24815998 +C 5.47789548 5.62292978 19.62229738 +C 5.22965922 4.97818176 17.17532594 +H 6.60277393 6.43473997 17.94069311 +H 6.97044579 4.75907368 18.31066532 +H 4.70389809 6.39417203 19.61037366 +H 6.21439845 5.90064137 20.37933301 +H 5.01509078 4.68231628 19.93179973 +H 4.56604791 4.16331635 17.48827275 +H 4.21257766 5.95978455 17.2046065 +C 5.23687086 -1.94770504 17.00631857 +C 6.4188211 -1.30641277 16.39686629 +C 7.59393548 -0.56863152 16.83929704 +H 5.4416671 -2.88413998 17.53228429 +H 4.61196361 -1.27248257 17.59192523 +H 7.51600551 0.15751947 17.65418168 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 230, +label = "CN[Pt] + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.42028e-05,'m^2/(molecule*s)'), n=-0.329381, Ea=(109.31,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03025, dn = +|- 0.00383934, dEa = +|- 0.0241801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 N u0 p1 c0 {8,D} {10,S} +10 *6 X u0 p0 c0 {9,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {8,D} +8 *4 N u0 p1 c0 {7,D} {9,S} {10,vdW} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02367029 1.65856999 12.61979503 +Pt 2.83016709 1.6349713 12.56772151 +Pt 5.68741481 1.6537275 12.64649928 +Pt 1.41041728 4.08734541 12.57245177 +Pt 4.25802857 4.09250223 12.62404406 +Pt 7.0554573 4.08028987 12.68236227 +Pt 2.82874788 6.54136551 12.58571147 +Pt 5.66590414 6.51679787 12.61180607 +Pt 8.49356382 6.53990094 12.5752379 +Pt -0.00108687 0.00725151 14.88034144 +Pt 2.8444793 0.03330762 14.90119126 +Pt 5.63915541 -0.02933202 14.91064577 +Pt 1.43385572 2.45887203 14.90695488 +Pt 4.2054882 2.44360137 14.91004257 +Pt 7.08889741 2.41099426 15.12234784 +Pt 2.79064856 4.90653093 14.8979562 +Pt 5.63865546 4.94838182 15.04861915 +Pt 8.51250958 4.91917023 14.90235699 +N 5.474517 5.02940884 17.06827042 +C 6.46044037 4.76425699 17.94787691 +H 7.43659663 5.19390084 17.71828474 +H 6.18174976 4.71317696 19.00141458 +H 6.79684436 3.46427995 17.65562977 +H 4.53289328 4.86402622 17.41261336 +O 7.66793354 1.57786206 17.82478697 +N 7.08065724 2.35035358 17.10644865 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 231, +label = "[Pt]CCC[Pt] + O=[Pt] <=> [Pt]CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50489e-08,'m^2/(molecule*s)'), n=0.825359, Ea=(128.404,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03558, dn = +|- 0.00450397, dEa = +|- 0.0283659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02356082 1.6406174 12.60702166 +Pt 2.84282267 1.61074707 12.61413605 +Pt 5.66922654 1.61712182 12.6361499 +Pt 1.44315445 4.08464413 12.64842013 +Pt 4.24768971 4.03518024 12.61879516 +Pt 7.05983276 4.07163354 12.66816726 +Pt 2.8354164 6.50816499 12.58638985 +Pt 5.66031161 6.51328743 12.57352944 +Pt 8.4937791 6.51372508 12.58115403 +Pt -0.00024333 0.00016672 14.86939875 +Pt 2.81886951 -0.07891215 14.9019695 +Pt 5.66977034 -0.08051459 14.89059174 +Pt 1.39555566 2.37465531 14.9242936 +Pt 4.23623916 2.30242689 15.03919523 +Pt 7.09017664 2.39080624 15.13466405 +Pt 2.79219779 4.80009162 14.97496916 +Pt 5.70628905 4.82027889 14.92340414 +Pt 8.50314199 4.85424995 14.92558686 +C 5.58460234 1.96257455 17.72807874 +C 6.93119247 2.46653177 17.21926675 +C 4.35720033 2.4944324 17.04657574 +H 5.51255509 2.18308385 18.80807496 +H 5.55462162 0.86042681 17.64850839 +H 7.08735879 3.51742789 17.4737552 +H 7.75886524 1.870728 17.60842368 +H 3.42655356 2.24791865 17.5658123 +H 4.32731352 3.8896238 16.91300155 +O 4.27357549 5.01759191 16.49084359 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 232, +label = "CC=C[Pt] + CN[Pt] <=> CNC=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29102e-05,'m^2/(molecule*s)'), n=-0.0156889, Ea=(139.527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01491, dn = +|- 0.00190654, dEa = +|- 0.0120073 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 *1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02182612 1.64138995 12.63702396 +Pt 2.8135747 1.66427184 12.57539611 +Pt 5.64860108 1.6620717 12.59374557 +Pt 1.3980132 4.10657984 12.57042117 +Pt 4.25058118 4.12582922 12.63443586 +Pt 7.03835797 4.12450773 12.63070391 +Pt 2.83915467 6.57698883 12.63524549 +Pt 5.64303914 6.54785143 12.64679779 +Pt 8.48779877 6.55592189 12.57327452 +Pt -0.03532554 0.05838894 15.05889525 +Pt 2.83979821 0.06586593 14.86979929 +Pt 5.61515907 0.05110471 14.91116758 +Pt 1.38485715 2.51515094 14.91392743 +Pt 4.21156763 2.49113195 14.90674836 +Pt 7.03046944 2.52407015 14.92991285 +Pt 2.75985518 4.93211327 14.89571471 +Pt 5.60343278 4.9691809 15.18020258 +Pt 8.46051321 4.95003424 14.91350395 +C 3.72900301 3.96333405 18.21601779 +C 5.07905075 4.58926863 18.18263776 +C 5.64808498 5.35703729 17.19874209 +H 3.79220376 2.87923804 18.04461683 +H 3.26091698 4.10059431 19.19729982 +H 3.07069264 4.36453843 17.44024383 +H 5.70509882 4.42519629 19.06220469 +H 6.59237392 5.84109906 17.43884039 +N 0.30998995 -0.1588317 17.06110943 +C -0.76776144 0.08605992 18.02979464 +H -1.06445814 1.14094345 18.00859085 +H -1.63730493 -0.52220092 17.78684272 +H -0.41481162 -0.1605596 19.03749005 +H 1.11512769 0.42106464 17.29927546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 233, +label = "CC(=O)[Pt] + ON[Pt] <=> ON=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.494e-20,'m^2/(molecule*s)'), n=2.52562, Ea=(131.502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05327, dn = +|- 0.00668676, dEa = +|- 0.042113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01641478 1.66897706 12.65997006 +Pt 2.85435397 1.6558535 12.62729243 +Pt 5.66808552 1.62317706 12.6411345 +Pt 1.42906736 4.09197386 12.59141245 +Pt 4.26186711 4.07028557 12.59944175 +Pt 7.08529227 4.08713382 12.58334803 +Pt 2.835956 6.55559088 12.62552587 +Pt 5.67023912 6.56494449 12.55826841 +Pt 8.518755 6.55546776 12.62052801 +Pt 0.0437759 0.01721927 14.94825525 +Pt 2.82692638 0.02631916 14.91390424 +Pt 5.65914592 -0.0321173 15.03188264 +Pt 1.47184327 2.46849366 14.94608575 +Pt 4.29938474 2.49673739 15.07659007 +Pt 7.13185246 2.47545297 14.99648646 +Pt 2.87072803 4.89420519 14.8986739 +Pt 5.68182014 4.98819466 14.85910351 +Pt 8.51196972 4.89914967 14.8916076 +O 6.37678106 2.86619891 17.00055767 +C 4.27207463 3.25304266 18.0999313 +C 5.11163649 2.53240065 17.05667046 +H 3.24532909 2.88906808 18.08547852 +H 4.70857327 3.07603776 19.08843345 +H 4.28153287 4.32767671 17.90186771 +O 6.74129299 -0.02886597 17.65252649 +N 5.58029331 -0.04074293 17.00502377 +H 5.00171237 1.34743815 17.17519399 +H 7.50700159 0.0018281 16.98657449 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 234, +label = "O[Pt] + C#[Pt] <=> O=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.58731e-14,'m^2/(molecule*s)'), n=1.46929, Ea=(192.501,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02844, dn = +|- 0.00361286, dEa = +|- 0.0227537 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {5,S} {6,T} +5 H u0 p0 c0 {4,S} +6 *2 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 O u0 p2 c0 {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00458304 1.63901317 12.63007405 +Pt 2.84063465 1.63199813 12.56950102 +Pt 5.69884834 1.65092954 12.62979216 +Pt 1.45239792 4.09861238 12.58708681 +Pt 4.27476998 4.09111542 12.62562319 +Pt 7.11195755 4.11787703 12.58411371 +Pt 2.82753954 6.56186817 12.64667992 +Pt 5.66890521 6.49903875 12.63561463 +Pt 8.54250841 6.57485532 12.61491976 +Pt 0.07706107 -0.00573566 14.95532352 +Pt 2.84438794 -0.02969334 14.90455798 +Pt 5.78871169 0.13048974 15.18000757 +Pt 1.48590493 2.48418178 14.92492835 +Pt 4.13046411 2.39840391 14.89897744 +Pt 7.32981079 2.5291054 14.89255888 +Pt 2.91507547 4.95312482 14.94194118 +Pt 5.7481052 4.9165272 15.05322536 +Pt 8.65946419 5.00883846 14.88829931 +O 6.41523318 3.50288639 16.46940781 +H 5.64656186 2.53115085 16.69858858 +C 4.91830778 1.41364708 16.4623633 +H 4.36923937 0.98183285 17.30584478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 235, +label = "CCC#[Pt] + O=CC#[Pt] <=> CCC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.23148e-11,'m^2/(molecule*s)'), n=0.512585, Ea=(172.311,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01384, dn = +|- 0.00177027, dEa = +|- 0.0111491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0056328 1.65952832 12.67160126 +Pt 2.88074492 1.66909355 12.66406549 +Pt 5.68668099 1.64619334 12.63783483 +Pt 1.4317346 4.08883742 12.58334899 +Pt 4.26589313 4.07495332 12.60204668 +Pt 7.10290916 4.06800469 12.6155021 +Pt 2.86126243 6.55135775 12.60218657 +Pt 5.66834738 6.59166045 12.59298883 +Pt 8.51934502 6.55505866 12.6077811 +Pt 0.1232487 -0.04496484 15.05158612 +Pt 2.86398594 0.00798979 14.9439488 +Pt 5.63770455 -0.06221085 14.94461982 +Pt 1.45091877 2.47457848 14.9347456 +Pt 4.23902332 2.46015884 15.14990552 +Pt 7.08263925 2.57620744 15.22236866 +Pt 2.85152818 4.88390063 14.88980067 +Pt 5.70702171 4.97833142 14.83163156 +Pt 8.53600922 4.91606716 14.91050885 +C 5.50591117 3.80197527 17.78159442 +C 4.19542626 3.73141554 18.58018158 +C 5.54895092 2.86497667 16.58816118 +H 6.36197093 3.56736872 18.42737156 +H 5.66576164 4.82862789 17.42880212 +H 4.24582097 4.42944632 19.41854698 +H 4.02456909 2.72708868 18.97517268 +H 3.34484092 4.00407915 17.95218198 +O 6.82982563 0.28427037 18.51501983 +C 6.63202855 0.76327195 17.4422119 +C 7.12345529 0.72875791 16.07860969 +H 5.6990594 1.67812347 17.27929852 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 236, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84568e-13,'m^2/(molecule*s)'), n=1.49979, Ea=(178.383,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07522, dn = +|- 0.00934435, dEa = +|- 0.0588505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02218361 1.62480414 12.6453271 +Pt 2.8634511 1.62529998 12.64503582 +Pt 5.66783168 1.60401205 12.59544402 +Pt 1.4236759 4.05443001 12.5863633 +Pt 4.26880398 4.06008965 12.61840574 +Pt 7.07397253 4.05841649 12.61854518 +Pt 2.84439331 6.50380571 12.58663475 +Pt 5.66871434 6.51445448 12.59377592 +Pt 8.49350342 6.50575718 12.58612967 +Pt 0.0259276 -0.10232307 14.93655572 +Pt 2.83666343 -0.10362723 14.93766731 +Pt 5.67963522 -0.13462871 14.88639749 +Pt 1.42452079 2.3653394 14.93352645 +Pt 4.19874816 2.30453307 14.97503184 +Pt 7.14187871 2.30944233 14.98254846 +Pt 2.83803474 4.81016015 14.90936587 +Pt 5.68920695 4.9142895 15.01668714 +Pt 8.52348034 4.81364389 14.90453645 +O 6.86155862 4.42430167 17.63262323 +O 5.66162748 2.63103563 16.42167955 +O 4.5716618 4.57492878 17.63955722 +C 5.61630083 4.3423872 17.06111171 +H 6.72359012 4.65693024 18.56820737 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 237, +label = "C=C(O)[Pt] + NN[Pt] <=> NNC(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.79636e-19,'m^2/(molecule*s)'), n=1.83641, Ea=(10.4887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04907, dn = +|- 0.00617229, dEa = +|- 0.0388729 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {12,S} +8 *2 C u0 p0 c0 {7,S} {9,D} {13,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {11,S} +2 *1 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02290581 1.63723557 12.63134124 +Pt 2.80218324 1.61461229 12.55654537 +Pt 5.67054374 1.65323954 12.60095457 +Pt 1.41541831 4.09238208 12.5949281 +Pt 4.24391615 4.12666574 12.59284054 +Pt 7.07826607 4.10042831 12.62205583 +Pt 2.79619341 6.56957585 12.67091139 +Pt 5.65615485 6.4960604 12.65111974 +Pt 8.51281717 6.56325051 12.63887339 +Pt 0.04084524 -0.02387554 14.94765612 +Pt 2.81511811 -0.00374681 14.93300679 +Pt 5.66428892 0.09538877 15.11714036 +Pt 1.43155467 2.45954128 14.91808603 +Pt 4.16212916 2.46826533 14.78611127 +Pt 7.15462352 2.45955052 15.00431949 +Pt 2.82216532 4.92692402 14.93877698 +Pt 5.66140814 4.83925586 15.1687697 +Pt 8.5263457 4.95005842 14.9173002 +O 7.6673375 2.53768957 17.84077532 +C 5.76160823 3.87406167 17.06996518 +C 6.73209298 2.7510747 16.90285705 +H 4.74760541 3.55897712 17.31866015 +H 6.13124579 4.61108102 17.7916039 +H 7.34107015 2.83680638 18.70992045 +N 6.24789077 0.08277028 18.09266031 +N 5.64042659 0.84360616 17.07641257 +H 5.82620032 -0.84476199 18.15646638 +H 7.22965448 -0.03412672 17.84830676 +H 4.66175318 0.97276608 17.33678703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 238, +label = "C=C=C=[Pt] + OC=[Pt] <=> OC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.8568e-13,'m^2/(molecule*s)'), n=1.76263, Ea=(210.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04664, dn = +|- 0.00587336, dEa = +|- 0.0369903 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00416664 1.64697137 12.64152025 +Pt 2.82058609 1.64480065 12.60254325 +Pt 5.67102298 1.64355539 12.61126378 +Pt 1.43405611 4.06312053 12.64227587 +Pt 4.25341375 4.0924084 12.59937396 +Pt 7.08143811 4.08025557 12.61875142 +Pt 2.87056479 6.55008865 12.64125533 +Pt 5.65716555 6.55211474 12.60255711 +Pt 8.52417535 6.52650418 12.56065093 +Pt 0.03994796 0.02970434 15.09074422 +Pt 2.91729085 -0.03558286 14.86970432 +Pt 5.67733881 -0.0124899 14.91449259 +Pt 1.42852079 2.4513459 15.08932263 +Pt 4.20514953 2.46031332 14.90889 +Pt 6.9600817 2.52980798 14.99558443 +Pt 2.84490142 4.91906802 14.94641578 +Pt 5.6515527 4.95753131 14.9176316 +Pt 8.5227171 4.91841707 14.92116389 +C 5.81348086 2.54470495 19.25445415 +C 6.42194374 2.46056954 18.08255711 +C 7.02645148 2.36228422 16.95760132 +H 5.86594656 3.44152741 19.86352843 +H 5.22335186 1.71988109 19.64325273 +O 1.49850819 0.77243171 17.63075041 +C 0.8058391 1.20202576 16.57146168 +H -0.24662192 1.83601292 17.05586495 +H 2.19605754 0.1424582 17.33442022 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 239, +label = "OCO[Pt] + CO[Pt] <=> O=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44725e-18,'m^2/(molecule*s)'), n=2.18419, Ea=(161.674,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04392, dn = +|- 0.00553824, dEa = +|- 0.0348797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {9,S} {13,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 *4 O u0 p2 c0 {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00268045 1.63189407 12.60761669 +Pt 2.86408753 1.61093133 12.59533938 +Pt 5.70557041 1.64474883 12.6619914 +Pt 1.41775491 4.09639331 12.55825121 +Pt 4.25411979 4.08026871 12.57822048 +Pt 7.08904482 4.05412367 12.64435414 +Pt 2.8232966 6.52881924 12.56586795 +Pt 5.69683633 6.53087878 12.60245244 +Pt 8.47711008 6.554181 12.63959188 +Pt -0.00514844 -0.06836 14.83374144 +Pt 2.82415484 -0.02363449 15.08258145 +Pt 5.67761133 -0.036888 14.92361943 +Pt 1.47376608 2.47038085 14.80992954 +Pt 4.26102828 2.44752462 14.91840944 +Pt 7.09118735 2.40688665 15.15018949 +Pt 2.84530602 4.88567934 14.91447169 +Pt 5.65894982 4.87841082 14.90440462 +Pt 8.52960031 4.89899208 14.90176001 +O 9.32098497 1.34741383 19.04492728 +O 7.50223604 2.44226135 16.99562795 +C 9.32311317 1.22772606 17.7367973 +H 8.76084836 0.39326557 17.34960772 +H 9.77629556 1.98826427 17.1189277 +H 9.79612017 2.14916974 19.31898641 +O 6.88633893 7.52687281 17.17841903 +C 7.0764123 6.34849728 17.96248688 +H 6.3838989 5.54124823 17.6884012 +H 8.10278212 5.98144104 17.85258835 +H 6.91210635 6.62035886 19.01255291 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 240, +label = "O=C[Pt] + N=[Pt] <=> N#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20482e-13,'m^2/(molecule*s)'), n=1.74626, Ea=(205.484,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02049, dn = +|- 0.00261337, dEa = +|- 0.0164589 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02096504 1.6644592 12.62137781 +Pt 2.82773947 1.62399693 12.6191552 +Pt 5.67815753 1.66726247 12.6293848 +Pt 1.40615006 4.10345744 12.61221203 +Pt 4.25023337 4.10342652 12.61404435 +Pt 7.0744013 4.09647811 12.61025318 +Pt 2.82790472 6.55584298 12.59289398 +Pt 5.66196058 6.56667952 12.60264079 +Pt 8.4892664 6.57008014 12.59971487 +Pt -0.03919911 0.06381582 14.91948073 +Pt 2.82770636 0.03231929 15.07660689 +Pt 5.69411379 0.06478788 14.92321379 +Pt 1.42754669 2.44874492 14.93124932 +Pt 4.22517054 2.44710719 14.936353 +Pt 7.07925593 2.51475398 15.13087532 +Pt 2.82987421 4.9258646 14.91465578 +Pt 5.56454239 4.91522186 14.93472596 +Pt 8.58643548 4.92105898 14.92478309 +O 8.04648803 2.75942285 17.92783433 +C 7.07854416 3.16095707 17.29680109 +H 6.0303683 2.95006439 17.59853567 +N 7.07684729 5.5033766 16.09781294 +H 7.10759156 4.43535069 16.93302205 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 241, +label = "CN[Pt] + C=C(O)[Pt] <=> CNC(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06745e-10,'m^2/(molecule*s)'), n=-0.0256905, Ea=(21.4109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02865, dn = +|- 0.003639, dEa = +|- 0.0229183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {12,S} +2 *1 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01375945 1.64095415 12.61220675 +Pt 2.81083645 1.61720252 12.55599931 +Pt 5.6708156 1.64518632 12.6029755 +Pt 1.41848542 4.09364529 12.58547073 +Pt 4.25131088 4.12188637 12.60529414 +Pt 7.08499933 4.08608957 12.64104961 +Pt 2.80423292 6.56729834 12.64223235 +Pt 5.67025085 6.4977225 12.64874395 +Pt 8.52333911 6.56459106 12.64089686 +Pt 0.03632212 -0.02032899 14.91292579 +Pt 2.82794746 0.00723769 14.93390352 +Pt 5.65322967 0.08743522 15.16412314 +Pt 1.43726474 2.4662307 14.90585371 +Pt 4.1781757 2.47067394 14.80489755 +Pt 7.14419634 2.45502458 15.00822243 +Pt 2.80510299 4.93679972 14.91909873 +Pt 5.65774714 4.86682317 15.11689563 +Pt 8.52516056 4.94508856 14.91612794 +N 5.81492498 4.25816193 17.08405093 +C 4.73803398 4.55826979 18.02541428 +H 4.52466492 5.63361761 18.09677442 +H 3.82109413 4.05301682 17.71634652 +H 5.02350192 4.19873686 19.02369084 +H 6.69699098 4.63660925 17.42700291 +O 7.73489825 2.28847577 17.83655149 +C 5.78980895 1.01510224 17.07795222 +C 6.79603329 2.09159203 16.89752584 +H 4.7903801 1.38398024 17.31466429 +H 6.11580562 0.25932555 17.80331571 +H 7.46939393 1.85114041 18.66714221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 242, +label = "O=C(O)[Pt] + [Pt]N=O <=> O=C=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12454e-11,'m^2/(molecule*s)'), n=1.44689, Ea=(203.958,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07606, dn = +|- 0.00944519, dEa = +|- 0.0594855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {6,S} {7,S} +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {4,S} {5,D} {8,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03100387 1.64869283 12.61655209 +Pt 2.84103281 1.64672154 12.58778319 +Pt 5.66392462 1.66943617 12.64867101 +Pt 1.43715533 4.09736032 12.56851498 +Pt 4.26945422 4.08653951 12.66111987 +Pt 7.07121407 4.10075655 12.61613793 +Pt 2.83701758 6.55252718 12.5877712 +Pt 5.6551874 6.51718488 12.62839101 +Pt 8.50359687 6.57099644 12.56887257 +Pt 0.01548278 0.0177576 14.93593722 +Pt 2.82619671 0.00999397 14.89718482 +Pt 5.68510317 0.05207907 14.91299839 +Pt 1.39851841 2.47389402 14.87043162 +Pt 4.1709651 2.47957559 15.04989068 +Pt 7.1151926 2.50944017 15.0786853 +Pt 2.85313035 4.95969926 14.92171919 +Pt 5.69606376 4.90300544 15.15348804 +Pt 8.57558229 4.99031925 14.83367167 +O 5.61733613 2.64850895 17.74853236 +O 7.47499243 4.30412816 17.48695613 +C 6.78410964 3.80743057 16.65411888 +H 5.5004055 3.19892813 18.54802357 +O 3.10729884 3.02799828 17.75501464 +N 3.861772 2.33471469 17.18124887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 243, +label = "CO[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.40476e-14,'m^2/(molecule*s)'), n=1.61735, Ea=(84.1426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01865, dn = +|- 0.00238007, dEa = +|- 0.0149896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,D} +8 *6 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03198018 1.66426682 12.57960992 +Pt 2.81695248 1.62312013 12.63962204 +Pt 5.63581114 1.65866709 12.5808491 +Pt 1.38694435 4.10444856 12.58048952 +Pt 4.25235574 4.1096193 12.62909172 +Pt 7.062901 4.12531958 12.63675088 +Pt 2.79186965 6.55996431 12.57803579 +Pt 5.6350228 6.56652525 12.59067966 +Pt 8.45891222 6.54499026 12.64092475 +Pt -0.15951952 0.10694075 14.88681059 +Pt 2.72032968 0.12835628 15.00323315 +Pt 5.57766683 0.09758077 14.9104781 +Pt 1.33034375 2.51780394 14.90872865 +Pt 4.15572759 2.51656905 14.94156606 +Pt 6.97746203 2.51612638 14.91063764 +Pt 2.74417437 4.96354113 14.89378411 +Pt 5.4990341 4.95936641 14.95532037 +Pt 8.47034455 4.94353424 15.00512196 +O 8.77015006 5.03212535 17.07305413 +C 7.70947755 5.01735272 17.88703307 +H 7.17101851 4.05895215 17.96342054 +H 7.91511723 5.51262371 18.84417688 +H 6.83497997 5.72583129 17.35008539 +O 6.04850146 6.30617263 16.43921988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 244, +label = "O=CC=[Pt] + O=CC#[Pt] <=> O=CC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4778e-11,'m^2/(molecule*s)'), n=0.75961, Ea=(114.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04074, dn = +|- 0.00514505, dEa = +|- 0.0324034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00399898 1.63514771 12.62149421 +Pt 2.83175303 1.62579114 12.59889384 +Pt 5.68264386 1.64352354 12.62041449 +Pt 1.42707584 4.08487097 12.59163101 +Pt 4.26671099 4.09737201 12.62038389 +Pt 7.08074312 4.07104252 12.62142832 +Pt 2.84533782 6.54834502 12.61796449 +Pt 5.66646929 6.52391343 12.63935035 +Pt 8.46728234 6.55934735 12.60448526 +Pt -0.0420328 -0.05284507 15.01612325 +Pt 2.86261459 -0.00214434 15.09664721 +Pt 5.63537567 -0.03225702 14.91428647 +Pt 1.43298869 2.55165251 14.93628711 +Pt 4.24602576 2.44864216 14.90677298 +Pt 7.05160619 2.39447592 15.03344042 +Pt 2.83415994 4.91320737 14.92947168 +Pt 5.68213242 4.86028455 14.99344653 +Pt 8.51700762 4.940385 14.87966536 +O 6.18546663 4.61588746 17.30785058 +C 6.65052085 3.55684931 17.77526821 +C 7.01619024 2.36151965 17.02460895 +H 6.78354741 3.50997866 18.86923545 +H 6.6390931 1.45011955 17.50077681 +O 1.67439674 1.38176523 18.50695398 +C 1.07888294 1.3817231 17.46561002 +C 1.34135726 0.90572091 16.10613336 +H -0.07963003 1.96209728 17.40235471 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 245, +label = "NN[Pt] + C[Pt] <=> NN=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.42344e-20,'m^2/(molecule*s)'), n=2.89256, Ea=(185.369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02702, dn = +|- 0.00343543, dEa = +|- 0.0216362 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00044054 1.62270976 12.6900211 +Pt 2.85752163 1.61644729 12.58026304 +Pt 5.71240135 1.63162005 12.63926531 +Pt 1.44517172 4.07031775 12.58045599 +Pt 4.27904869 4.06939431 12.59246176 +Pt 7.11263521 4.05841695 12.61900584 +Pt 2.86826442 6.52436051 12.61233246 +Pt 5.67715882 6.53603438 12.6088791 +Pt 8.51861728 6.52894145 12.56854895 +Pt 0.11927798 -0.10387762 15.01271275 +Pt 2.92762801 -0.03945668 14.9227702 +Pt 5.70641996 -0.05288925 14.90327677 +Pt 1.52937764 2.4341445 14.90640102 +Pt 4.29336177 2.41587653 14.91737677 +Pt 7.16922781 2.42691744 15.09330515 +Pt 2.89616253 4.84802168 14.91752815 +Pt 5.73799931 4.86339856 14.90687126 +Pt 8.58555201 4.89699888 14.91371178 +N 7.60091723 3.50317976 17.7476038 +N 7.17636967 2.45060341 17.08619921 +H 7.99055995 3.36506951 18.67540067 +H 7.81965102 4.36235147 17.22917171 +H 7.6472632 1.38435714 17.58385387 +C -0.02993067 0.22512054 17.38747842 +H 0.25417372 -0.54421447 18.09846907 +H -0.94802255 -0.02015092 16.82322036 +H 0.77675405 0.88634704 17.07762414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 246, +label = "C=[Pt] + O=[Pt] <=> 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.21135e-06,'m^2/(molecule*s)'), n=0.086166, Ea=(117.78,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02312, dn = +|- 0.00294529, dEa = +|- 0.0185494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double_vdW +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,D} +products: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} {6,vdW} +3 *3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *1 X u0 p0 c0 {2,vdW} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01583077 1.6481019 12.63278289 +Pt 2.82897052 1.63321161 12.58838321 +Pt 5.68225502 1.64406666 12.61052591 +Pt 1.42013706 4.08724989 12.58878482 +Pt 4.24542851 4.06215195 12.63864468 +Pt 7.08319869 4.06323798 12.63292798 +Pt 2.81095709 6.54649922 12.63810052 +Pt 5.66905085 6.54050016 12.58200234 +Pt 8.49288584 6.53405038 12.58866583 +Pt 0.05552448 -0.00817729 14.91902537 +Pt 2.7994282 -0.02149286 14.93374622 +Pt 5.733683 -0.04570063 14.93155394 +Pt 1.42597166 2.46446443 14.9121877 +Pt 4.24583948 2.53101214 14.93158801 +Pt 7.10664604 2.46551386 15.13666205 +Pt 2.84479521 4.90818889 14.92742931 +Pt 5.6860332 4.95149155 14.91985036 +Pt 8.51248037 4.90153072 14.91223208 +C 6.55290379 2.14302837 16.93009573 +H 5.96503654 2.87073473 17.4822992 +H 6.8993222 1.27308766 17.48130119 +O 4.59131724 1.01262387 16.2962547 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 247, +label = "[Pt]CCC=[Pt] + C=C(C)[Pt] <=> [Pt]=CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4828e-10,'m^2/(molecule*s)'), n=0.550425, Ea=(82.8652,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03293, dn = +|- 0.00417379, dEa = +|- 0.0262864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +19 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {18,D} +13 C u0 p0 c0 {11,S} {17,S} {19,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} +19 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00512915 1.65126268 12.65613082 +Pt 2.84017877 1.6632062 12.61325165 +Pt 5.70285771 1.65646042 12.65471328 +Pt 1.39144596 4.08919174 12.59520711 +Pt 4.27332146 4.1109102 12.55887034 +Pt 7.07967208 4.09106486 12.62454284 +Pt 2.81777318 6.57318752 12.57889799 +Pt 5.66523197 6.59775169 12.66923841 +Pt 8.47150806 6.61881155 12.67167772 +Pt -0.1020452 -0.04375097 15.04224238 +Pt 2.77054654 0.10780767 15.19858655 +Pt 5.64651606 0.01222963 15.07716954 +Pt 1.46858924 2.52024697 14.98271965 +Pt 4.31942628 2.50349448 14.88284109 +Pt 7.17873075 2.57929866 15.12374118 +Pt 2.84953274 4.88288302 14.79794867 +Pt 5.673796 4.96277287 14.923483 +Pt 8.47389222 5.01968125 14.90403079 +C 7.00099849 1.01606855 17.63357313 +C 7.48364503 2.32511294 17.07472149 +C 7.00754654 -0.10138074 16.60988639 +H 7.58925594 0.72438169 18.52028198 +H 5.97117111 1.16038457 18.00042547 +H 7.40894326 3.20471968 17.72061472 +H 8.79227424 2.15237938 17.12646819 +H 6.98769581 -1.07938974 17.09558025 +C 2.04092552 3.25676119 17.92432197 +C 2.19854027 0.80641044 17.12715375 +C 1.6107543 2.16939769 16.961621 +H 3.10436442 3.46469789 17.7597102 +H 1.91374853 2.92691473 18.96263555 +H 1.48776365 4.18304445 17.76469568 +H 3.10942313 0.8334148 17.7345029 +H 1.50747416 0.05354404 17.51195209 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 248, +label = "C=CC=[Pt] + OC=[Pt] <=> C=CC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5983e-18,'m^2/(molecule*s)'), n=2.33285, Ea=(81.6397,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03509, dn = +|- 0.00444363, dEa = +|- 0.0279858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01760031 1.6286897 12.6835242 +Pt 2.82931545 1.64809984 12.57592344 +Pt 5.68305275 1.65614013 12.63058403 +Pt 1.41893255 4.09956192 12.58239259 +Pt 4.24637567 4.1027584 12.58319361 +Pt 7.08919889 4.06506691 12.6275453 +Pt 2.85553744 6.56766537 12.64540255 +Pt 5.65068952 6.57056316 12.61228542 +Pt 8.49985166 6.55514447 12.57490388 +Pt -0.00084356 0.00272029 15.15519383 +Pt 2.85557423 0.03526062 14.91054416 +Pt 5.64278175 0.03196637 14.92295054 +Pt 1.4233025 2.48668606 14.89878414 +Pt 4.22222455 2.47988054 14.89398053 +Pt 7.05966197 2.54006915 15.13415483 +Pt 2.81375752 4.91247445 14.92052788 +Pt 5.66269678 4.94223182 14.87114486 +Pt 8.51495701 4.97148929 14.90986123 +C 5.92369218 3.05408904 17.94234169 +C 5.94563638 3.78204788 19.08983774 +C 7.08299916 2.87729988 17.1072594 +H 5.01031959 2.53029847 17.66984378 +H 5.08166246 3.83795701 19.74065961 +H 6.83599627 4.32177672 19.39506837 +H 7.94842161 3.46041912 17.44036832 +O -0.40139443 0.59944806 17.9566227 +C 0.09009681 -0.17054597 17.07504803 +H 0.6068823 -1.03461241 17.51092521 +H -0.89978254 1.5099584 17.49384567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 249, +label = "[Pt]C=CC=[Pt] + NO[Pt] <=> [Pt]C=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22617e-07,'m^2/(molecule*s)'), n=0.549497, Ea=(106.418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01385, dn = +|- 0.0017724, dEa = +|- 0.0111625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0176589 1.64346254 12.62197405 +Pt 2.83406463 1.65574958 12.56712547 +Pt 5.6817475 1.63047506 12.67709015 +Pt 1.41322356 4.10102751 12.60667167 +Pt 4.27122046 4.11278293 12.62908594 +Pt 7.06409775 4.07986793 12.61829884 +Pt 2.80319132 6.55629427 12.64267039 +Pt 5.64679005 6.53479334 12.586347 +Pt 8.4963228 6.55107541 12.59577123 +Pt 0.00090957 -0.00800536 14.92734652 +Pt 2.77959688 0.09450562 14.85367378 +Pt 5.60141234 -0.02323962 15.06259314 +Pt 1.42185892 2.47494219 14.91422977 +Pt 4.22667899 2.49628564 14.91861325 +Pt 7.07551541 2.37378906 15.09489411 +Pt 2.85309254 4.90680073 14.93535082 +Pt 5.69117294 4.95081617 15.10761233 +Pt 8.49821268 4.87507503 14.92028716 +C 7.23098024 4.03512806 17.4604018 +C 7.21820391 5.11389488 16.49171721 +C 7.25254517 2.73858692 17.03469857 +H 7.31527587 4.28332815 18.5198509 +H 7.42631059 1.92295975 17.73761918 +H 7.73938736 6.24092602 17.11217938 +O 4.10780752 -0.35919967 17.83672519 +N 5.33763583 -0.08937583 17.2442106 +H 5.58208147 0.8628923 17.50915061 +H 6.04025539 -0.74137088 17.60100072 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 250, +label = "C=CO[Pt] + O=C(O)[Pt] <=> C=COC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0624e-15,'m^2/(molecule*s)'), n=1.10743, Ea=(64.851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01845, dn = +|- 0.00235544, dEa = +|- 0.0148345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00741973 1.66433157 12.60227286 +Pt 2.82413596 1.65784176 12.58022173 +Pt 5.65631861 1.650606 12.61319945 +Pt 1.41310675 4.11777083 12.59852077 +Pt 4.24562276 4.12286075 12.58455102 +Pt 7.08390239 4.09151682 12.63185696 +Pt 2.81235596 6.57637758 12.61814844 +Pt 5.66788168 6.55922694 12.57697637 +Pt 8.50835834 6.57286633 12.62161572 +Pt 0.0231829 0.04611564 14.89105699 +Pt 2.83296091 0.06606556 14.91528265 +Pt 5.67152251 0.10553862 15.10349955 +Pt 1.4215225 2.52089184 14.91137765 +Pt 4.21401961 2.53416122 14.88185311 +Pt 7.07260612 2.5367004 14.95611511 +Pt 2.82564694 4.97599073 14.92045641 +Pt 5.65685501 4.98334286 14.92172277 +Pt 8.50958756 5.00251581 14.93964985 +O 6.807071 1.95305524 17.17207233 +C 6.45043392 2.97490436 18.02974983 +C 7.35182244 3.86730543 18.45775393 +H 5.40342514 3.00877195 18.30650692 +H 7.02665599 4.66357282 19.11458407 +H 8.39545215 3.81784024 18.17239682 +O 4.73812793 0.84460671 17.78012095 +O 6.67710566 -0.40171141 17.70885707 +C 5.97847969 0.49683222 17.26240721 +H 4.45765348 0.08918953 18.32471609 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 251, +label = "C=CC=[Pt] + N[Pt] <=> C=CC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.30201e-14,'m^2/(molecule*s)'), n=1.62728, Ea=(32.2469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01628, dn = +|- 0.00208009, dEa = +|- 0.0131003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02333483 1.6182968 12.62431875 +Pt 2.85964035 1.63149984 12.61611164 +Pt 5.66657391 1.62513349 12.6237273 +Pt 1.40488857 4.0703712 12.61575847 +Pt 4.26504599 4.03702545 12.64124905 +Pt 7.08938513 4.0608043 12.62865725 +Pt 2.84661194 6.50775713 12.57178691 +Pt 5.65220358 6.49643365 12.59767944 +Pt 8.4965414 6.50002756 12.60264143 +Pt 0.00665638 -0.02685091 14.93928385 +Pt 2.79540898 -0.0544302 14.87166271 +Pt 5.72505185 -0.04454955 14.8546807 +Pt 1.38724246 2.39307961 14.91537805 +Pt 4.1381508 2.3180083 15.11450241 +Pt 7.07054795 2.43170477 15.06576919 +Pt 2.87502539 4.88104537 14.89078814 +Pt 5.70069566 4.89507003 14.99954146 +Pt 8.60246393 4.90942411 14.99831928 +C 4.89166299 3.13717506 17.08799255 +C 4.46100328 1.79154594 17.22812879 +C 6.14918804 3.5697448 16.52517277 +H 4.24632679 3.91680406 17.49321172 +H 3.52940023 1.59394451 17.74404124 +H 5.19641941 0.99500318 17.25350485 +H 7.19256096 4.17798451 17.07699737 +N 8.38266184 4.85235239 17.07924733 +H 8.34443198 5.79676227 17.46158062 +H 9.17257216 4.37290675 17.51116668 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 252, +label = "N[Pt] + O=[Pt] <=> N=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42466e-07,'m^2/(molecule*s)'), n=0.483403, Ea=(89.0407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02151, dn = +|- 0.00274132, dEa = +|- 0.0172648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 O u0 p2 c0 {6,D} +6 *2 X u0 p0 c0 {5,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,S} {6,D} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03268777 1.68257693 12.67672022 +Pt 2.81019603 1.58920678 12.63095465 +Pt 5.6919004 1.6743125 12.59964186 +Pt 1.40731586 4.10471104 12.63343434 +Pt 4.23610497 4.09266043 12.5580312 +Pt 7.09742812 4.11886263 12.61280937 +Pt 2.84920684 6.55923897 12.58928562 +Pt 5.65376253 6.54825941 12.63796696 +Pt 8.50762486 6.57685892 12.58919792 +Pt 0.05339523 0.0884897 14.9550961 +Pt 2.89803507 0.01556876 15.08290729 +Pt 5.80123504 0.13444563 14.88572002 +Pt 1.50724607 2.46919419 14.96037487 +Pt 4.24375038 2.45143167 14.86397197 +Pt 7.21005264 2.59938814 15.12730848 +Pt 2.91033606 4.96190766 14.92987319 +Pt 5.57776497 4.91555116 14.87534639 +Pt 8.75522479 5.00297331 14.90339063 +N 6.41675096 3.9517125 16.47810827 +H 5.75820779 3.52838108 17.1350502 +H 7.12954565 4.99848302 16.73324734 +O 7.8376451 5.95542471 16.49542786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 253, +label = "NN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.11025e-08,'m^2/(molecule*s)'), n=0.754943, Ea=(81.2429,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01316, dn = +|- 0.00168421, dEa = +|- 0.0106071 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00258912 1.6367197 12.64027428 +Pt 2.83477606 1.62022738 12.60908199 +Pt 5.69616099 1.645218 12.63957727 +Pt 1.42917071 4.05438773 12.61918893 +Pt 4.24744393 4.08593975 12.5782075 +Pt 7.08671043 4.05746658 12.6322207 +Pt 2.86123224 6.54237002 12.62049445 +Pt 5.67411054 6.54590963 12.60926679 +Pt 8.49024183 6.54349242 12.59754098 +Pt -0.04992441 -0.03242713 15.00313041 +Pt 2.94394374 -0.07100059 15.04244206 +Pt 5.66590643 -0.03025985 14.91503161 +Pt 1.43070476 2.484284 15.00529559 +Pt 4.22852543 2.4671952 14.89250553 +Pt 7.00792717 2.49229365 15.12782786 +Pt 2.83206345 4.89664263 14.93356172 +Pt 5.63345746 4.90956632 14.88344111 +Pt 8.52664042 4.90772749 14.90511235 +N 7.81012865 2.13667541 17.81547551 +N 6.92260658 2.62232568 17.11480787 +H 7.72337793 2.25081301 18.83202757 +H 8.7600872 1.53716289 17.27614286 +O 2.66194784 -0.08722273 18.0149054 +C 2.23581803 0.2397145 16.94766199 +C 1.13399285 0.95021404 16.33962198 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 254, +label = "[Pt]CCC#[Pt] + C=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06302e-15,'m^2/(molecule*s)'), n=1.5701, Ea=(136.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03609, dn = +|- 0.00456737, dEa = +|- 0.0287652 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01209686 1.63228068 12.62474359 +Pt 2.86143255 1.65645428 12.60401172 +Pt 5.66038196 1.62232614 12.71416092 +Pt 1.44188095 4.10184396 12.59273949 +Pt 4.22007952 4.09875978 12.66743256 +Pt 7.03432261 4.04645377 12.60787356 +Pt 2.81958841 6.54903328 12.63094183 +Pt 5.64208966 6.52583425 12.62602242 +Pt 8.49396131 6.56376871 12.57112327 +Pt 0.07113715 0.02270901 14.99532269 +Pt 2.80810189 0.03139982 14.88623535 +Pt 5.56307744 0.05395101 15.05392088 +Pt 1.44594366 2.48015691 14.87454644 +Pt 4.16351095 2.48624637 15.11735427 +Pt 7.17562439 2.46736359 15.10256473 +Pt 2.77296593 4.96129589 15.11257857 +Pt 5.65792322 4.98241595 15.05210306 +Pt 8.46479014 4.9160477 14.78615839 +C 6.11506507 3.06285621 17.56212759 +C 7.38335477 2.37480746 17.09785817 +C 5.58476587 3.3561315 16.16648465 +H 5.42770687 2.43782409 18.14150905 +H 6.31491324 3.97325577 18.14483527 +H 8.33672315 2.61576881 17.56991142 +H 7.56295187 0.86377564 17.26462209 +C -3.07528795 -0.72118895 17.14318905 +C -1.79323281 -1.05036188 16.64577173 +C -0.60108163 -0.27282254 16.91377538 +H -3.86713759 -1.46111834 17.17283362 +H -3.16128825 0.07544437 17.87884028 +H 0.14077415 -0.65611249 17.61679212 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 255, +label = "[Pt]CCC[Pt] + OCO[Pt] <=> [Pt]CCC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.65263e-12,'m^2/(molecule*s)'), n=0.723572, Ea=(74.8477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0259, dn = +|- 0.00329426, dEa = +|- 0.0207471 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {17,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {18,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {9,S} +18 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {16,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03137417 1.63716697 12.61155635 +Pt 2.83936652 1.63703529 12.62604059 +Pt 5.64934146 1.62448385 12.68537894 +Pt 1.39670823 4.07428458 12.57886078 +Pt 4.24327092 4.0559705 12.60183181 +Pt 7.05959167 4.04124489 12.63297866 +Pt 2.81527876 6.53777211 12.58398635 +Pt 5.66361422 6.52944403 12.56420114 +Pt 8.4968776 6.53916836 12.61686775 +Pt -0.00256188 0.00160413 14.87418769 +Pt 2.77678515 0.00512468 14.92152396 +Pt 5.6071764 -0.0510677 14.95837177 +Pt 1.38101469 2.4466993 14.9102669 +Pt 4.18368665 2.4940551 15.1199108 +Pt 7.02853756 2.50465708 15.12438685 +Pt 2.80245863 4.8877044 14.85785458 +Pt 5.61935308 4.94495197 14.90387463 +Pt 8.45099287 4.88672786 14.90478537 +C 5.61590517 3.17908156 17.70513619 +C 6.81205024 2.47106141 17.12450244 +C 4.25742954 2.68439105 17.2089858 +H 5.71166666 4.26270708 17.48628462 +H 5.64349383 3.09738241 18.8064588 +H 7.74234549 2.6367388 17.67566816 +H 6.42947202 1.100458 17.18493185 +H 3.45337566 3.35859817 17.50692478 +H 4.04270471 1.67648327 17.56629675 +O 6.07024372 -0.79356211 19.29740716 +O 5.85602373 0.07419564 17.1396769 +C 6.44206895 -0.95048481 17.94900004 +H 7.53457527 -0.89122696 17.9236159 +H 6.09834582 -1.90279311 17.52577258 +H 5.11581087 -0.94141631 19.36805171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 256, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt]CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12682e-06,'m^2/(molecule*s)'), n=-0.0318255, Ea=(43.4694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00311, dn = +|- 0.000400265, dEa = +|- 0.00252086 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02481604 1.64361053 12.63488669 +Pt 2.82437417 1.62695408 12.61356123 +Pt 5.66362708 1.63405222 12.62442392 +Pt 1.41538059 4.08457923 12.59655233 +Pt 4.24778232 4.07894163 12.60998693 +Pt 7.07560874 4.05779924 12.63518763 +Pt 2.82512476 6.54175414 12.61077536 +Pt 5.68209216 6.54791832 12.59807327 +Pt 8.48547964 6.53402456 12.61437101 +Pt 0.05588755 -0.00445648 14.91861179 +Pt 2.85642027 0.01170775 15.05726817 +Pt 5.71407041 -0.08235679 14.97780144 +Pt 1.38892537 2.45970939 14.92840069 +Pt 4.20092785 2.5367396 14.97406171 +Pt 7.1011014 2.461657 15.15509189 +Pt 2.84624554 4.91175449 14.9199189 +Pt 5.68935799 4.95010437 14.91846969 +Pt 8.49019867 4.87350072 14.9286963 +C 5.45813 1.52222661 17.53506686 +C 6.7885628 2.27977549 17.23904746 +C 4.91078584 1.20252325 16.17825911 +H 5.63815991 0.60349306 18.10217482 +H 4.75800439 2.15116651 18.09410442 +H 6.76280406 3.29959173 17.61925473 +H 7.65206385 1.73610734 17.61863747 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 257, +label = "C=C(O)[Pt] + vacantX <=> C#CO + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.24033e-14,'m^2/(molecule*s)'), n=1.39023, Ea=(27.0243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01824, dn = +|- 0.00232927, dEa = +|- 0.0146697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,S} {7,S} +4 *3 C u0 p0 c0 {3,S} {5,T} +5 *4 C u0 p0 c0 {4,T} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04945253 1.62494464 12.63770905 +Pt 2.84162194 1.62912036 12.64176743 +Pt 5.64103811 1.61647909 12.61946276 +Pt 1.40513125 4.05973663 12.58170181 +Pt 4.24008402 4.05608714 12.62494053 +Pt 7.05356141 4.05911963 12.61681763 +Pt 2.82159767 6.51084522 12.58282622 +Pt 5.63888481 6.49332878 12.62980292 +Pt 8.46956838 6.51494875 12.58142247 +Pt -0.03438631 -0.05362042 14.94471684 +Pt 2.78870373 -0.06239523 14.93002751 +Pt 5.63729097 -0.12162067 14.88990469 +Pt 1.36016321 2.39348096 14.92687863 +Pt 4.1581881 2.32317787 15.0456085 +Pt 7.07985627 2.33532233 15.03503865 +Pt 2.78926399 4.84815926 14.91085924 +Pt 5.63938649 4.955805 15.02280614 +Pt 8.49852137 4.85118738 14.89295391 +O 6.49342936 4.57489508 17.78039092 +C 5.63365573 2.61807861 16.6097343 +C 5.95868733 4.00077302 16.69697438 +H 4.14823834 2.47365406 16.66916207 +H 5.81185199 1.94048405 17.44689061 +H 6.59758234 3.92350994 18.49911475 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 258, +label = "C=C=C[Pt] + N[Pt] <=> N=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30907e-14,'m^2/(molecule*s)'), n=1.6838, Ea=(182.879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02736, dn = +|- 0.00347733, dEa = +|- 0.0219001 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02142481 1.64942209 12.63370946 +Pt 2.84962519 1.64642873 12.60434816 +Pt 5.66118272 1.67221336 12.6185175 +Pt 1.4101659 4.10423011 12.56533492 +Pt 4.25188508 4.1068963 12.62130187 +Pt 7.04458212 4.07522889 12.67990936 +Pt 2.83859925 6.56431192 12.58723655 +Pt 5.6137674 6.54269554 12.72273839 +Pt 8.45211888 6.5344996 12.55611185 +Pt 0.10706223 0.01877132 15.08119024 +Pt 2.86999563 0.0503276 14.96912134 +Pt 5.59320587 -0.01277692 14.79910931 +Pt 1.48142257 2.51771273 14.86776488 +Pt 4.20950618 2.4818336 15.02331127 +Pt 7.13046917 2.49777608 15.06584641 +Pt 2.82841343 4.96283868 14.88131743 +Pt 5.66829269 5.00811612 15.13597363 +Pt 8.53411202 4.97200502 14.89386221 +C 4.63457419 2.99291588 17.03120251 +C 5.86847421 3.70781447 16.70913853 +C 7.17073127 3.40651127 17.11187705 +H 4.75343672 2.10927229 17.66101939 +H 3.81971534 3.63245894 17.36539862 +H 7.95300897 4.16262979 17.2269391 +N 7.59776153 1.01592183 16.58822693 +H 6.74383257 0.51105134 16.87207277 +H 7.60406934 2.02408356 17.29404713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 259, +label = "CN[Pt] + C=C=C=[Pt] <=> CN=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22829e-05,'m^2/(molecule*s)'), n=-0.290062, Ea=(188.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01592, dn = +|- 0.00203517, dEa = +|- 0.0128174 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02492093 1.64037562 12.68770935 +Pt 2.84265094 1.63352038 12.58326758 +Pt 5.69786052 1.62208707 12.63371219 +Pt 1.45506223 4.06190575 12.56117544 +Pt 4.2895807 4.05412931 12.63793123 +Pt 7.09239791 4.06085166 12.61535799 +Pt 2.84144798 6.5261248 12.61323933 +Pt 5.66417272 6.48585302 12.62361487 +Pt 8.52358821 6.54510767 12.58000903 +Pt 0.0638494 -0.00543409 14.94153363 +Pt 2.84540557 -0.00778939 14.87700392 +Pt 5.76775829 -0.12148489 15.00863137 +Pt 1.45428559 2.43279895 14.94000794 +Pt 4.20667505 2.35343231 14.95380534 +Pt 7.15267349 2.50230458 15.25332435 +Pt 2.91853053 4.85884497 14.91238165 +Pt 5.74642262 4.98719641 15.06487145 +Pt 8.61683303 4.89331874 14.80526747 +N 6.43004093 3.97220529 16.67318804 +C 7.31252234 4.48064138 17.72272391 +H 8.24754556 4.89796248 17.33876422 +H 6.7758557 5.26089128 18.27448301 +H 7.55172967 3.65787199 18.40744543 +H 5.59480959 2.95447648 17.03826677 +C 5.71466937 -0.09856887 18.12239793 +C 5.58302491 0.51902171 16.93799481 +C 5.33622289 1.83384049 16.51017778 +H 5.57462217 0.45541641 19.04653926 +H 5.95392843 -1.15129708 18.19714534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 260, +label = "OCC[Pt] + O=C=C[Pt] <=> O=C=CCCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86783e-10,'m^2/(molecule*s)'), n=-0.0549047, Ea=(146.962,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00411, dn = +|- 0.000528572, dEa = +|- 0.00332893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *2 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {11,S} +14 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00247318 1.65255824 12.65290285 +Pt 2.82928643 1.6441338 12.60105954 +Pt 5.68890131 1.64995994 12.62520266 +Pt 1.42361247 4.07792188 12.61734053 +Pt 4.24998855 4.09173576 12.59153834 +Pt 7.08177645 4.06030152 12.64958527 +Pt 2.84753106 6.545636 12.60297677 +Pt 5.64863301 6.553648 12.60944288 +Pt 8.49440412 6.53726114 12.56273326 +Pt 0.02965751 0.0243868 15.00274196 +Pt 2.8729514 1.688e-05 14.90063067 +Pt 5.64537671 -0.00931011 14.89366563 +Pt 1.50746614 2.51229264 15.03012553 +Pt 4.26369449 2.47303694 14.90269836 +Pt 7.08328815 2.47100425 15.17505436 +Pt 2.85763032 4.93840969 14.93654099 +Pt 5.66829639 4.93752056 14.903118 +Pt 8.52678268 4.9487758 14.91350001 +O 5.4135536 2.84400502 19.46095511 +C 5.76285418 2.0865467 18.29001624 +C 6.93351517 2.78868597 17.62094865 +H 4.8736531 2.09320985 17.65826173 +H 5.99288149 1.04649281 18.54904852 +H 6.6505629 3.77240039 17.24122804 +H 7.78562116 2.92185731 18.28741342 +H 6.08893678 2.69737236 20.1381846 +O 10.13747392 1.97424393 17.88023351 +C 8.08641092 1.40759697 16.68160989 +C 9.46468403 1.91961467 16.87972269 +H 7.7553916 0.65841872 17.40025064 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 261, +label = "[Pt]N=C + vacantX <=> C=[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.14854e-10,'m^2/(molecule*s)'), n=1.46843, Ea=(159.826,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04856, dn = +|- 0.00610934, dEa = +|- 0.0384765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,D} {6,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {2,S} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,D} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00068511 1.64098097 12.5996583 +Pt 2.828396 1.64022569 12.60557029 +Pt 5.66428428 1.64059514 12.60620972 +Pt 1.41865073 4.11695442 12.60683029 +Pt 4.24601538 4.09769027 12.59323339 +Pt 7.07397123 4.11661086 12.60674678 +Pt 2.86056031 6.57374841 12.64837857 +Pt 5.63193685 6.57308242 12.64749212 +Pt 8.4931729 6.50866967 12.62099975 +Pt -0.00183068 0.09802741 15.25264399 +Pt 2.86679196 -0.01365167 14.92312821 +Pt 5.62361207 -0.01306352 14.92407099 +Pt 1.51121612 2.48609971 14.90549376 +Pt 4.24582408 2.48111184 14.91274053 +Pt 6.98066169 2.48603804 14.90721774 +Pt 2.8682903 4.97868718 14.92661615 +Pt 5.62279778 4.97798905 14.92628484 +Pt 8.49235329 4.93311267 15.15846052 +N 8.49353737 3.0249818 16.08501934 +C 8.50035346 1.13632502 16.91825536 +H 9.42362397 1.2445925 17.47911474 +H 7.58191137 1.24718942 17.48636378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 262, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86573e-11,'m^2/(molecule*s)'), n=0.417517, Ea=(149.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02094, dn = +|- 0.00266995, dEa = +|- 0.0168153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0077174 1.63887144 12.571478 +Pt 2.84071505 1.64796817 12.61169372 +Pt 5.63696652 1.6265047 12.66014367 +Pt 1.4144562 4.10118049 12.60257874 +Pt 4.28403608 4.07365664 12.69607964 +Pt 7.07006139 4.08656407 12.61777746 +Pt 2.81322887 6.5545499 12.61909502 +Pt 5.65052576 6.53275266 12.61007526 +Pt 8.49421316 6.53402215 12.59983881 +Pt -0.01734529 0.03135103 14.914529 +Pt 2.82215847 0.11907483 14.89999548 +Pt 5.6836893 -0.05238793 15.05973043 +Pt 1.41359964 2.45976636 14.88572878 +Pt 4.25500915 2.56974403 15.16940127 +Pt 7.08367676 2.43085122 14.89963554 +Pt 2.87011226 4.9327732 14.93911109 +Pt 5.6644818 4.94916357 15.11072732 +Pt 8.56568922 4.81498187 14.96404668 +C 2.21331891 2.99941162 18.33176838 +C 3.69594929 2.93304755 18.24742019 +C 4.46673287 2.27927208 17.31437182 +H 1.72405233 2.35421209 17.59841345 +H 1.88283819 2.73299432 19.34241836 +H 1.86615323 4.02612726 18.15328828 +H 4.22430303 3.40772433 19.07765523 +H 5.5397089 2.28552885 17.50998007 +C 2.25012668 -2.03208378 17.04890753 +C 3.4712621 -1.47807924 16.48793071 +C 4.20601611 -0.29680058 16.45266743 +H 2.36514327 -3.00245625 17.52581856 +H 1.62678289 -1.3385775 17.6147307 +H 4.18199704 1.06968266 17.13996664 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 263, +label = "O=C=C=[Pt] + N=[Pt] <=> N#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.64184e-08,'m^2/(molecule*s)'), n=0.810901, Ea=(188.255,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02972, dn = +|- 0.00377345, dEa = +|- 0.0237651 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00241878 1.63646038 12.6126519 +Pt 2.85759632 1.65161429 12.63173167 +Pt 5.65624494 1.63500993 12.60249657 +Pt 1.4149289 4.09042742 12.57589121 +Pt 4.25486083 4.08624347 12.63710857 +Pt 7.06057536 4.0998501 12.61749799 +Pt 2.83143611 6.54574321 12.61618619 +Pt 5.62315602 6.53982506 12.66906952 +Pt 8.48996761 6.5518199 12.61060133 +Pt 0.03788704 -0.01268699 15.10084018 +Pt 2.80256616 0.00158417 14.94731333 +Pt 5.57562008 -0.07262925 14.96600186 +Pt 1.43348272 2.46307567 14.9031805 +Pt 4.19872562 2.40242832 15.05816759 +Pt 7.14100676 2.53781966 14.91834867 +Pt 2.80710134 4.86906992 14.90323853 +Pt 5.65508673 4.99698815 15.1028441 +Pt 8.50574566 4.9181507 14.89731836 +O 5.60360032 4.70723967 18.06936202 +C 5.62351043 4.14638439 17.020327 +C 5.63362229 2.84612138 16.40903951 +N 6.93777826 0.81031914 16.10203008 +H 6.31133747 1.63515143 16.83357812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 264, +label = "CC=C[Pt] + N[Pt] <=> CC=CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000132135,'m^2/(molecule*s)'), n=0.0600709, Ea=(143.379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02775, dn = +|- 0.00352683, dEa = +|- 0.0222119 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 *2 C u0 p0 c0 {6,D} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 *1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0168856 1.62309217 12.63786175 +Pt 2.8198425 1.64591466 12.57456529 +Pt 5.65654569 1.64246878 12.59354751 +Pt 1.40050338 4.08913196 12.56858776 +Pt 4.26031999 4.10815559 12.63042509 +Pt 7.04374004 4.10755196 12.63339192 +Pt 2.83414008 6.55577408 12.61691315 +Pt 5.64213049 6.53399055 12.65219822 +Pt 8.48886044 6.54058467 12.57768714 +Pt -0.01836741 0.03083337 15.04095218 +Pt 2.84802807 0.03070526 14.87753853 +Pt 5.63474953 0.01536955 14.91431107 +Pt 1.40270385 2.48311057 14.90989654 +Pt 4.22776585 2.45602544 14.89867709 +Pt 7.04806422 2.49211019 14.93439 +Pt 2.78237046 4.89868166 14.88264545 +Pt 5.63313343 4.9244889 15.1766752 +Pt 8.48016546 4.9184777 14.9159626 +C 3.90867322 3.7392017 18.22286269 +C 5.18381666 4.50817639 18.18647085 +C 5.69334464 5.29513756 17.1867261 +H 4.09108787 2.66161693 18.10271276 +H 3.4128039 3.86610242 19.19107244 +H 3.22410972 4.03779274 17.4242755 +H 5.80255431 4.4507252 19.08404359 +H 6.57571148 5.88534248 17.41855799 +N 4.39563426 7.04658147 17.03450462 +H 3.50595103 6.82027079 17.47658237 +H 4.84024111 7.80930428 17.54570907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 265, +label = "NN[Pt] + OC#[Pt] <=> NN=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82287e-13,'m^2/(molecule*s)'), n=1.56694, Ea=(192.647,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01058, dn = +|- 0.00135549, dEa = +|- 0.00853684 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *3 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01262538 1.61140316 12.57024813 +Pt 2.82877224 1.62084201 12.59088089 +Pt 5.64549415 1.61108954 12.5693621 +Pt 1.384449 4.11473928 12.6536235 +Pt 4.27148606 4.11331129 12.64988156 +Pt 7.07487494 4.07655994 12.59763982 +Pt 2.82928801 6.52901578 12.59004792 +Pt 5.68258801 6.52819663 12.65322458 +Pt 8.46825336 6.52824577 12.6518035 +Pt -0.01942632 -0.07026497 14.92454939 +Pt 2.82696291 0.11206922 15.04607005 +Pt 5.67424459 -0.06983262 14.92256186 +Pt 1.40098462 2.44057384 14.90613586 +Pt 4.25397152 2.44091417 14.90529299 +Pt 7.07354809 2.30678161 14.83606154 +Pt 2.82965851 4.86229981 14.9670567 +Pt 5.66160897 4.7975218 15.04705943 +Pt 8.4885157 4.7987501 15.04681454 +N 7.08708393 3.76173315 17.56583757 +N 7.08180112 4.79481992 16.62308349 +H 7.88127308 3.13591361 17.44567466 +H 6.21209102 3.24148722 17.56344118 +H 7.07163229 5.92445081 17.09878349 +O 2.82762913 0.94058287 17.80779487 +C 2.82711091 -0.03759888 16.93042748 +H 2.82612737 0.58392382 18.7157302 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 266, +label = "CC[Pt] + O=C=C=[Pt] <=> CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28075e-11,'m^2/(molecule*s)'), n=0.875394, Ea=(232.517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04414, dn = +|- 0.00556529, dEa = +|- 0.0350501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0097111 1.60368254 12.62759016 +Pt 2.82040146 1.63039859 12.57898311 +Pt 5.65536671 1.62986043 12.59114439 +Pt 1.39884436 4.07819604 12.57747652 +Pt 4.25214114 4.09235876 12.62782248 +Pt 7.04503231 4.0961786 12.63796433 +Pt 2.82749711 6.53545894 12.6120678 +Pt 5.63585943 6.52321891 12.66042475 +Pt 8.48204805 6.5318671 12.58426953 +Pt -0.0123604 0.01608407 15.02204802 +Pt 2.84407466 -0.00105648 14.89789937 +Pt 5.62512482 -0.01069065 14.90744876 +Pt 1.419488 2.4673705 14.91323245 +Pt 4.22626689 2.4319559 14.90366349 +Pt 7.06414453 2.46032746 14.91280181 +Pt 2.79383486 4.8788471 14.89957353 +Pt 5.66555785 4.86958113 15.14642344 +Pt 8.49478325 4.89601222 14.9282049 +C 5.02367092 3.96307963 18.03575021 +C 5.6207957 5.03538857 17.16609826 +H 5.65987513 3.06944212 18.01573167 +H 4.02113413 3.66963858 17.71972995 +H 4.98166227 4.30885399 19.07604141 +H 6.5754908 5.42564695 17.53581728 +H 4.91668707 6.07838497 17.25097569 +O -1.8452944 -0.01328985 18.76889078 +C -1.11741935 -0.13075521 17.84590861 +C -0.12732426 -0.14012815 16.96257705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 267, +label = "NN[Pt] + C=[Pt] <=> C#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54779e-13,'m^2/(molecule*s)'), n=1.53826, Ea=(70.023,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01155, dn = +|- 0.00147906, dEa = +|- 0.00931506 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01261078 1.63994062 12.63523906 +Pt 2.82391096 1.65075736 12.5850617 +Pt 5.66743109 1.64250483 12.64146465 +Pt 1.40420497 4.09964769 12.59495242 +Pt 4.2445713 4.10219349 12.59306607 +Pt 7.0732217 4.0782408 12.615213 +Pt 2.82605967 6.55634081 12.60363304 +Pt 5.64898071 6.57583544 12.62015961 +Pt 8.49644952 6.57474958 12.62487769 +Pt 0.00698827 -0.00476291 15.04697198 +Pt 2.82078796 0.04251371 14.94976877 +Pt 5.6346762 -0.00462567 15.04676074 +Pt 1.41265798 2.47536284 14.91483 +Pt 4.22537082 2.47652268 14.90761001 +Pt 7.07010933 2.62003047 14.9935506 +Pt 2.81867852 4.87355241 14.91766203 +Pt 5.65286964 4.97104352 14.91994804 +Pt 8.48444527 4.97163454 14.92867266 +N 6.14111776 2.84518742 17.93252184 +N 7.10184935 2.28262537 17.08059589 +H 6.30729645 3.84135887 18.06940245 +H 5.22268457 2.71754183 17.50850128 +H 8.02143842 2.53980331 17.44493687 +C 7.06758298 -0.25811724 16.44908997 +H 7.06789752 -1.09439677 17.16118774 +H 7.05862352 0.96118817 17.0036313 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 268, +label = "CC=[Pt] + ON[Pt] <=> ON=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62015e-19,'m^2/(molecule*s)'), n=2.52386, Ea=(76.6713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02722, dn = +|- 0.00345984, dEa = +|- 0.02179 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01809233 1.6384554 12.65928369 +Pt 2.83053933 1.64269292 12.58064786 +Pt 5.67686375 1.65573141 12.63137259 +Pt 1.4105685 4.1016269 12.57988077 +Pt 4.24407629 4.10202616 12.59091687 +Pt 7.07620634 4.06769972 12.63373655 +Pt 2.84662649 6.56342707 12.6356714 +Pt 5.6434073 6.56294211 12.63378185 +Pt 8.48885507 6.54603471 12.56989203 +Pt -0.03505642 0.04393187 15.08426092 +Pt 2.83142102 0.03461657 14.92998906 +Pt 5.6085277 0.01305243 14.90215319 +Pt 1.42727654 2.49612879 14.88988555 +Pt 4.21818141 2.48023012 14.90481774 +Pt 7.06017654 2.50909388 15.14214194 +Pt 2.80767989 4.91580958 14.91256129 +Pt 5.65199708 4.92898569 14.90816879 +Pt 8.48571243 4.95340474 14.91567601 +C 5.99053395 2.37019554 18.02413943 +C 7.18823244 2.4150332 17.11888764 +H 5.50723395 3.35709391 18.01897995 +H 5.24660971 1.63840752 17.70656819 +H 6.29541516 2.15675265 19.05503333 +H 8.05047167 2.95499979 17.52424927 +O 1.03685574 0.26594313 17.75869591 +N -0.14893339 0.12419902 17.08406612 +H -0.77320992 1.13129846 17.27353047 +H 1.77208797 0.25600024 17.08673553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 269, +label = "CC(O)=[Pt] + N#[Pt] <=> N=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3411e-08,'m^2/(molecule*s)'), n=0.455816, Ea=(102.704,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01876, dn = +|- 0.00239409, dEa = +|- 0.0150779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01559134 1.64794013 12.65103109 +Pt 2.82888439 1.64283061 12.58172885 +Pt 5.66721815 1.65700103 12.64092988 +Pt 1.43078883 4.10566027 12.62356929 +Pt 4.22398672 4.10572783 12.63283947 +Pt 7.07006253 4.05373845 12.62812739 +Pt 2.83673725 6.53435774 12.59600507 +Pt 5.65350208 6.54693093 12.60789179 +Pt 8.48439787 6.54701921 12.58735943 +Pt 0.06201618 0.01578107 14.99244027 +Pt 2.82599733 0.01198425 14.91446541 +Pt 5.60892093 -0.00495294 14.89725103 +Pt 1.44836754 2.48033243 14.90383353 +Pt 4.21968886 2.4785793 14.92445914 +Pt 7.0798082 2.48377574 15.19608998 +Pt 2.83302912 4.86760254 15.18875537 +Pt 5.68246341 4.89836687 14.92796826 +Pt 8.46480469 4.90615162 14.90498325 +O 8.26448971 2.79537381 17.7477607 +C 6.4961117 1.20814472 17.86601067 +C 7.23843897 2.16297023 17.14602308 +H 5.4547396 1.07413184 17.59239908 +H 6.70580781 1.12130464 18.93428744 +H 6.90803626 -0.00052702 17.14946942 +H 8.27783474 2.58068726 18.69933007 +N 11.30498635 6.66169497 16.11132405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 270, +label = "CN[Pt] + O=[Pt] <=> O[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.13545e-06,'m^2/(molecule*s)'), n=-0.258633, Ea=(88.0109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03145, dn = +|- 0.00399004, dEa = +|- 0.0251292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00595937 1.62384629 12.58297568 +Pt 2.84982158 1.64498838 12.64321779 +Pt 5.64302875 1.63997205 12.61781527 +Pt 1.40772306 4.08083634 12.58629625 +Pt 4.24453016 4.06818111 12.61751748 +Pt 7.07916959 4.05427746 12.63712508 +Pt 2.83413793 6.53437444 12.57597519 +Pt 5.66072567 6.53774122 12.5872803 +Pt 8.51048929 6.53714204 12.6338892 +Pt 0.06194294 -0.05934414 14.91470571 +Pt 2.79395633 -0.04022106 14.93964293 +Pt 5.58039739 -0.0735451 14.89610787 +Pt 1.37569565 2.44891594 14.90570154 +Pt 4.16575984 2.43447551 15.05748561 +Pt 7.0704619 2.53101729 14.93266878 +Pt 2.8030042 4.89532648 14.89236622 +Pt 5.65313909 4.92495354 14.92010056 +Pt 8.47883241 4.88902973 14.94562217 +N 4.43058777 2.55815727 17.05836544 +C 4.99347279 1.57997255 17.83945721 +H 5.26522513 1.89864558 18.84729965 +H 4.49794432 0.60816177 17.77754016 +H 6.09037617 1.2416689 17.2454785 +H 4.63528376 3.50475643 17.36789159 +O 6.89735325 0.90143237 16.27770871 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 271, +label = "NN[Pt] + vacantX <=> [Pt] + NN=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.11537e-14,'m^2/(molecule*s)'), n=1.93012, Ea=(73.5115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0396, dn = +|- 0.00500316, dEa = +|- 0.0315098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01046288 1.65161009 12.61837089 +Pt 2.81298245 1.64212144 12.56778006 +Pt 5.67187384 1.6566813 12.6064643 +Pt 1.42357358 4.09969868 12.58335124 +Pt 4.25706323 4.11826946 12.62389262 +Pt 7.07900817 4.10180165 12.61795979 +Pt 2.83052962 6.56003784 12.60695239 +Pt 5.65589043 6.51543678 12.67396589 +Pt 8.4946215 6.56377188 12.58893392 +Pt -0.01733037 0.07564014 14.95820451 +Pt 2.84384398 0.0777932 14.9286249 +Pt 5.65969066 0.04690605 14.94039109 +Pt 1.41693358 2.50282399 14.93568303 +Pt 4.20735784 2.46474574 14.86795147 +Pt 7.09461746 2.47934208 15.00748471 +Pt 2.80386536 4.95604353 14.93461698 +Pt 5.64396246 5.01834347 15.05793797 +Pt 8.53105308 4.96632215 14.88340069 +N 5.00454028 4.08031701 17.7220322 +N 5.98999213 4.34675773 16.91624697 +H 5.20488032 3.54782527 18.56304759 +H 4.03292061 4.22396173 17.44244087 +H 6.78727163 3.2336891 16.50808445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 272, +label = "CCC(=O)[Pt] + CCC(=O)[Pt] <=> CCC(=O)C(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6357e-09,'m^2/(molecule*s)'), n=-1.71529, Ea=(207.289,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0312, dn = +|- 0.00395871, dEa = +|- 0.0249318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {14,D} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *2 C u0 p0 c0 {11,D} {12,S} {20,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 *4 X u0 p0 c0 {14,S} +products: +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,D} {3,S} {8,S} +8 *2 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 *3 X u0 p0 c0 +20 *4 X u0 p0 c0 + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00393676 1.67439712 12.57226683 +Pt 2.82817369 1.65055276 12.59839884 +Pt 5.65759685 1.66761657 12.58561746 +Pt 1.42024347 4.1109448 12.57518337 +Pt 4.27086273 4.13627946 12.64425217 +Pt 7.05106327 4.13573816 12.63940234 +Pt 2.82506233 6.56278007 12.57818759 +Pt 5.66059993 6.53843473 12.6407941 +Pt 8.48633021 6.56595978 12.58973072 +Pt -0.03241521 0.10340642 14.85982812 +Pt 2.85709043 0.10484492 14.92481069 +Pt 5.66410351 0.06969743 14.90720413 +Pt 1.40922713 2.53294543 14.92008375 +Pt 4.24103948 2.53289521 14.90279719 +Pt 7.07614232 2.52228133 14.89780169 +Pt 2.81810894 4.96816899 14.91606277 +Pt 5.65601265 5.01635577 15.29657389 +Pt 8.52093763 4.96548605 14.89116058 +O 7.40421411 3.95040875 17.8568697 +C 5.12023899 3.18879603 18.09594581 +C 5.14283465 3.02615535 19.6221578 +C 6.24410547 4.08120393 17.59987913 +H 5.30813046 2.22293096 17.60764036 +H 4.15576963 3.54236141 17.73514217 +H 4.93473095 3.97164242 20.12663112 +H 4.37336608 2.30855635 19.91319079 +H 6.11255395 2.65870966 19.96161417 +O 6.8140468 6.71436287 17.29034123 +C 4.52237479 6.41352211 17.94511766 +C 4.79986296 7.18732043 19.23928984 +C 5.7962976 6.01305621 17.20524527 +H 3.87389148 5.55257236 18.10409346 +H 3.96981474 7.06388746 17.24127428 +H 5.30818644 8.12927771 19.02506284 +H 3.85341145 7.4081723 19.7393438 +H 5.4258833 6.60987293 19.92436223 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 273, +label = "ON[Pt] + O=C[Pt] <=> ONC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08181e-13,'m^2/(molecule*s)'), n=-0.0384714, Ea=(21.4564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01862, dn = +|- 0.0023774, dEa = +|- 0.0149728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 *1 N u0 p1 c0 {1,S} {4,S} {5,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00270091 1.65200723 12.63613006 +Pt 2.83988806 1.65537895 12.5788411 +Pt 5.67600059 1.6650471 12.62136401 +Pt 1.42105927 4.11887 12.58422143 +Pt 4.25019462 4.11547464 12.60056104 +Pt 7.07568536 4.08215841 12.64664072 +Pt 2.85053114 6.57475438 12.62752393 +Pt 5.64505729 6.57288754 12.6266005 +Pt 8.48809121 6.55613678 12.57218829 +Pt -0.01205122 0.0746838 15.14290738 +Pt 2.82660511 0.05247247 14.91284375 +Pt 5.63513993 0.03383869 14.89821496 +Pt 1.43992588 2.51627684 14.88060857 +Pt 4.23165322 2.50657548 14.91714124 +Pt 7.06886223 2.51903759 15.0630029 +Pt 2.82949368 4.96274565 14.93068003 +Pt 5.64566284 4.97722489 14.93679364 +Pt 8.495206 4.97071442 14.91214574 +O 7.83052693 3.07925833 17.86882419 +N 7.19516093 2.10614948 17.0818169 +H 6.24446978 2.05593964 17.45697523 +H 8.73512888 2.70208888 17.98329001 +O 0.86241543 0.85269086 17.79209306 +C -0.12870433 0.46865236 17.18842164 +H -0.9018532 -0.19575855 17.6019391 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 274, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.19708e-14,'m^2/(molecule*s)'), n=1.66545, Ea=(85.2133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02179, dn = +|- 0.00277663, dEa = +|- 0.0174872 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00743137 1.62173504 12.65672419 +Pt 2.83654853 1.63202896 12.57362435 +Pt 5.68371823 1.6385903 12.61621391 +Pt 1.42226137 4.08818435 12.5806148 +Pt 4.25790475 4.09173272 12.58634966 +Pt 7.0897144 4.05781078 12.63617047 +Pt 2.85294848 6.54366145 12.61551935 +Pt 5.64862054 6.55333736 12.62534345 +Pt 8.49467224 6.53336847 12.57178421 +Pt 0.06727237 -0.0302884 15.09339486 +Pt 2.88341555 0.00221298 14.91185875 +Pt 5.67109599 -0.02000754 14.88898733 +Pt 1.45496375 2.4654531 14.89362008 +Pt 4.24057176 2.45619037 14.88811027 +Pt 7.07604418 2.49008751 15.04343314 +Pt 2.84502166 4.89002531 14.9142512 +Pt 5.68597465 4.91276148 14.90977849 +Pt 8.53412747 4.92701043 14.92543755 +N 7.20554786 2.28969104 17.12081945 +C 5.99608029 2.27836552 17.9624253 +H 6.28183364 2.23119751 19.01900725 +H 5.38763682 3.17193107 17.79464342 +H 5.39043401 1.40652804 17.70991716 +H 7.85208733 3.0067233 17.45385856 +O 1.21624767 0.08054091 17.81181652 +C 0.01053371 -0.0337325 17.14498597 +H -0.59568494 -0.85502448 17.54692978 +H -0.63427837 1.14018346 17.19083603 +H 1.38271865 -0.70571604 18.35699489 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 275, +label = "[Pt]C=N + O=C[Pt] <=> N=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20355e-10,'m^2/(molecule*s)'), n=0.241863, Ea=(148.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01495, dn = +|- 0.00191182, dEa = +|- 0.0120406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,D} {8,S} +6 *2 C u0 p0 c0 {5,D} {7,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00986677 1.64169855 12.62254782 +Pt 2.81791242 1.67565681 12.66450054 +Pt 5.68289583 1.66246257 12.61881846 +Pt 1.42758331 4.09032439 12.60717106 +Pt 4.2624344 4.10205643 12.59964342 +Pt 7.08784386 4.07847428 12.61931259 +Pt 2.84960989 6.55873468 12.59858488 +Pt 5.66108 6.55850827 12.61691856 +Pt 8.49419723 6.56204307 12.56629391 +Pt 0.00583118 0.00650608 15.03648652 +Pt 2.86696427 0.01407238 14.9312397 +Pt 5.66354265 0.01636875 14.89907782 +Pt 1.54249524 2.49322171 15.0063087 +Pt 4.33145439 2.4809491 14.95000213 +Pt 7.12472063 2.46878395 15.05484516 +Pt 2.88340336 4.9473742 14.90811531 +Pt 5.69399384 4.93752856 14.92958013 +Pt 8.51722195 4.9796394 14.88707097 +N 9.24298914 2.72629442 16.8486944 +C 8.00213547 2.24738278 16.94728875 +H 7.40706072 2.56775427 17.81093176 +H 9.67083116 3.26281105 17.59834892 +O 0.35327937 -0.03985679 17.92126506 +C -0.47879385 0.38934339 17.13489507 +H -1.56304884 0.1598675 17.219226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 276, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> [Pt]CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1105e-11,'m^2/(molecule*s)'), n=0.761679, Ea=(181.52,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.036, dn = +|- 0.00455719, dEa = +|- 0.0287011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03707201 1.67043289 12.66738432 +Pt 2.83578485 1.65215363 12.56789684 +Pt 5.69620101 1.65925128 12.62735385 +Pt 1.43807545 4.13872207 12.60475058 +Pt 4.2533684 4.12004103 12.58629905 +Pt 7.09461683 4.07629981 12.66635884 +Pt 2.84871387 6.54922319 12.6478807 +Pt 5.63005002 6.58972767 12.63075535 +Pt 8.48734397 6.55562993 12.58118704 +Pt 0.00972041 0.08412349 15.09483299 +Pt 2.86069331 0.05235771 14.91579434 +Pt 5.66710407 0.01303683 14.8898204 +Pt 1.46425087 2.52266922 14.83326745 +Pt 4.2653487 2.4421049 14.88840209 +Pt 7.12669372 2.59472959 15.49244578 +Pt 2.86589075 4.9469942 15.17375263 +Pt 5.72952887 5.00555459 14.92820295 +Pt 8.5654977 4.98737957 14.94214823 +C 4.92067992 3.72429713 17.4642713 +C 6.37709258 3.2612784 17.27875851 +C 4.39679821 4.02976626 16.08456796 +H 4.30419761 2.9504476 17.94185336 +H 4.89432305 4.61284873 18.11062208 +H 7.1271862 3.81170038 17.8541971 +C 7.0181081 0.88439246 17.73351057 +C 6.32904219 -0.08639088 18.31623391 +C 8.0408755 1.17003971 16.76900819 +H 6.54884549 2.08419914 17.97103918 +H 5.57036484 0.12406853 19.06057587 +H 6.49339972 -1.1239804 18.03962967 +H 8.94168704 1.58833678 17.22839049 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 277, +label = "[Pt]=CCC=[Pt] + O=C(O)[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.62662e-11,'m^2/(molecule*s)'), n=0.715585, Ea=(214.491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03654, dn = +|- 0.00462368, dEa = +|- 0.0291198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01561895 1.62408961 12.68066138 +Pt 2.81794779 1.63317519 12.60283844 +Pt 5.6848647 1.62772537 12.66290245 +Pt 1.40243971 4.06037957 12.58171183 +Pt 4.25841651 4.07019758 12.57213088 +Pt 7.07216125 4.06317897 12.59875878 +Pt 2.83044314 6.54255307 12.60566991 +Pt 5.63886137 6.55825762 12.62911102 +Pt 8.50557177 6.56241197 12.60930179 +Pt -0.04689813 -0.08623044 15.12208169 +Pt 2.82184589 -0.02694301 14.93536423 +Pt 5.66225702 -0.07311734 15.07441007 +Pt 1.46366411 2.40973817 14.99673136 +Pt 4.22442556 2.40830299 14.92171764 +Pt 7.05750137 2.51463344 15.07284529 +Pt 2.83127719 4.8055481 14.83395755 +Pt 5.646234 4.9133128 14.90556838 +Pt 8.48765601 4.91833453 14.86982649 +C 6.98541267 0.9692945 17.59926005 +C 7.3374553 2.23568911 16.9020932 +C 6.99965687 -0.19597662 16.6189558 +H 7.64917543 0.77026509 18.45094954 +H 5.97127527 1.10600018 18.00998699 +H 8.61599895 2.71434584 17.29518714 +H 7.01404371 -1.15958831 17.13524662 +O 1.71684805 1.52361449 18.09651874 +O 1.87592355 3.80120364 17.95650416 +C 1.35308031 2.75534047 17.63079803 +H 2.5238722 1.6378376 18.63439486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 278, +label = "[Pt]C=CC=[Pt] + CO[Pt] <=> [Pt]C=CC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83443e-11,'m^2/(molecule*s)'), n=0.539315, Ea=(57.3245,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02006, dn = +|- 0.00255931, dEa = +|- 0.0161184 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01358732 1.61200462 12.64121864 +Pt 2.84125202 1.62220023 12.58162371 +Pt 5.69338843 1.60900556 12.64472748 +Pt 1.43139325 4.07516474 12.60268779 +Pt 4.250889 4.07056887 12.60092619 +Pt 7.08823896 4.06746488 12.58454986 +Pt 2.83986351 6.51965405 12.63879705 +Pt 5.65170674 6.55269655 12.61209958 +Pt 8.52378171 6.55356925 12.61387239 +Pt 0.00029472 -0.0175538 15.08297467 +Pt 2.85444023 -0.01692092 14.93555586 +Pt 5.71651372 -0.03220581 15.10460597 +Pt 1.42658161 2.37658755 14.89228064 +Pt 4.27479828 2.37211508 14.9001835 +Pt 7.091807 2.56957129 15.05436336 +Pt 2.84693923 4.74635758 14.92900725 +Pt 5.69046796 4.93113019 14.88454206 +Pt 8.50216518 4.92984015 14.88978087 +C 7.10627397 1.17167215 17.52204868 +C 7.12260039 0.06207158 16.60695524 +C 7.07460688 2.44046314 17.02979631 +H 7.11215929 0.97223316 18.59581567 +H 7.03890281 3.32911693 17.6550923 +H 7.18917722 -1.26902339 17.05898214 +O 3.02585344 4.92180939 17.12011863 +C 2.06319092 4.34215946 18.01211975 +H 2.41528962 4.48219147 19.03899407 +H 1.07586997 4.80283255 17.88769893 +H 1.98624303 3.27381811 17.79946815 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 279, +label = "CCC[Pt] + N=[Pt] <=> CCC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.52841e-11,'m^2/(molecule*s)'), n=0.636072, Ea=(184.318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0144, dn = +|- 0.00184185, dEa = +|- 0.0115999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00597566 1.63864613 12.57108581 +Pt 2.83175681 1.63035868 12.57855344 +Pt 5.66615864 1.63249658 12.5768112 +Pt 1.45473661 4.10238772 12.65897359 +Pt 4.24344037 4.10296157 12.67151159 +Pt 7.05797326 4.09040271 12.62332631 +Pt 2.83536235 6.52580313 12.61419996 +Pt 5.66307024 6.5141993 12.62125143 +Pt 8.49754649 6.5302246 12.58681437 +Pt 0.00696234 0.00716595 14.89496153 +Pt 2.84256031 -0.01056316 14.89782712 +Pt 5.66268109 -0.00604123 14.904635 +Pt 1.40677066 2.39829201 14.91593484 +Pt 4.26114784 2.39483825 14.89440994 +Pt 7.09092355 2.415501 14.91531243 +Pt 2.83523809 4.85947334 15.09189234 +Pt 5.69407902 4.87617582 15.11916899 +Pt 8.47631063 4.87905615 14.90597806 +C 6.25805148 5.86594783 17.98610178 +C 6.06244798 5.65042522 19.49565575 +C 5.57934236 4.80170718 17.1558716 +H 5.91107026 6.86349658 17.69752968 +H 7.33235323 5.83536772 17.75514192 +H 5.00632533 5.69939025 19.77285262 +H 6.59585561 6.42344952 20.05359183 +H 6.45289581 4.67911727 19.80828616 +H 5.79911784 3.78372603 17.50161857 +H 4.37064146 4.84635461 17.27984415 +N 2.95388874 4.95094379 17.01866938 +H 2.85918357 5.95111249 17.28108789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 280, +label = "CCO[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75816e-09,'m^2/(molecule*s)'), n=-0.506996, Ea=(-7.25435,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01413, dn = +|- 0.00180822, dEa = +|- 0.0113881 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01951961 1.65048865 12.62682037 +Pt 2.81097367 1.65242854 12.59143217 +Pt 5.65747382 1.65203941 12.60924423 +Pt 1.41755819 4.05347643 12.66830437 +Pt 4.22975236 4.09893903 12.5917893 +Pt 7.06743042 4.08574492 12.60855597 +Pt 2.86291149 6.55863369 12.66703725 +Pt 5.64274888 6.55393343 12.58666055 +Pt 8.51823394 6.52857714 12.54574683 +Pt -0.02352514 0.0265636 15.05179626 +Pt 2.88882345 -0.02220355 14.82274588 +Pt 5.63163236 0.00875212 14.91887783 +Pt 1.37529864 2.46598701 15.06945472 +Pt 4.17603716 2.48189449 14.90774382 +Pt 6.93710391 2.55506528 14.9637968 +Pt 2.79618272 4.92652101 14.96287153 +Pt 5.60507942 4.9636159 14.89502931 +Pt 8.48145356 4.94475167 14.9212746 +O 7.069783 2.31073226 17.15465377 +C 7.18817429 3.39295891 18.10225897 +C 5.84179373 4.01947858 18.40873401 +H 7.61126585 2.94640991 19.01250296 +H 7.8974077 4.14502868 17.73021847 +H 5.42943802 4.51625974 17.52427595 +H 5.12652548 3.26478984 18.74513934 +H 5.95881044 4.7702838 19.19606061 +N 0.7036099 1.21824795 16.57161597 +C 1.59190261 0.72113235 17.62343649 +H 1.94453557 1.57458242 18.2163231 +H 1.01905915 0.05051957 18.27534531 +H 2.46981944 0.17805757 17.24838195 +H -0.41184957 1.79498486 17.02530069 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 281, +label = "CC(O)=[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000265624,'m^2/(molecule*s)'), n=-0.626852, Ea=(38.3442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0093, dn = +|- 0.00119208, dEa = +|- 0.00750767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03682147 1.65311476 12.64156623 +Pt 2.80094462 1.62060138 12.59820824 +Pt 5.65367624 1.62253231 12.63475545 +Pt 1.39274135 4.04974312 12.62137606 +Pt 4.22450552 4.06815204 12.56803647 +Pt 7.05711141 4.06277454 12.63737313 +Pt 2.8368217 6.5506315 12.65837852 +Pt 5.63402175 6.53201082 12.57332638 +Pt 8.45844302 6.5247008 12.60203893 +Pt -0.16563436 -0.06404655 15.00181661 +Pt 2.75974814 -0.0486981 15.01602332 +Pt 5.53358284 -0.03948941 14.93101253 +Pt 1.30941661 2.44981718 15.06217333 +Pt 4.14649869 2.45552987 14.90861951 +Pt 6.92280337 2.44779592 15.2405979 +Pt 2.72933342 4.84681329 14.92680123 +Pt 5.55060133 4.86326152 14.86845642 +Pt 8.41983626 4.89089577 14.93679215 +O 6.82105172 1.39067064 17.86590842 +C 6.49825123 3.74570927 17.9850121 +C 6.74877913 2.42990942 17.26836626 +H 5.57118809 4.17922605 17.6111396 +H 6.44903853 3.55452246 19.05601442 +H 7.29597861 4.44275482 17.75693896 +H 8.6779634 0.16121322 16.59645804 +C 1.85258425 0.83857622 17.6835884 +C 2.41220976 1.88953195 18.30521578 +C 1.4162882 0.83733068 16.28299495 +H 1.70914002 -0.09550157 18.22270709 +H 2.54601582 2.84922793 17.81988172 +H 2.78255685 1.79289959 19.31566013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 282, +label = "OCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48595e-09,'m^2/(molecule*s)'), n=0.436108, Ea=(174.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04272, dn = +|- 0.00539009, dEa = +|- 0.0339466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00034479 1.63939162 12.61349333 +Pt 2.82850601 1.64448494 12.604795 +Pt 5.65548563 1.63973242 12.61304509 +Pt 1.42651677 4.09965887 12.62442625 +Pt 4.23036892 4.09914752 12.62510923 +Pt 7.0749693 4.1002064 12.57331015 +Pt 2.82835139 6.53727642 12.61824349 +Pt 5.64854708 6.56173597 12.62721451 +Pt 8.49979244 6.56132861 12.62570249 +Pt 0.01543635 0.00117052 15.00990201 +Pt 2.82600614 -0.000127 14.93825673 +Pt 5.63841337 -0.0002031 15.00406945 +Pt 1.40902017 2.44822756 14.93809298 +Pt 4.24194972 2.44829682 14.94300371 +Pt 7.07081207 2.51036932 14.91834019 +Pt 2.82655739 4.83030992 15.08326837 +Pt 5.6762272 4.89912215 14.92650522 +Pt 8.46909406 4.8993922 14.92441017 +O 8.34031378 2.91365595 20.00558993 +C 8.36738927 2.27949346 18.69208916 +C 6.94121149 2.11273733 18.29746292 +H 8.91520964 1.33245469 18.73227748 +H 8.89803468 2.97310408 18.04100905 +H 6.31689745 1.45046176 18.89152401 +H 6.42369575 2.91743463 17.78803581 +H 8.14861498 2.23400858 20.66858647 +O 7.0510267 -2.13477782 18.00453785 +C 7.07235527 -0.21708649 16.45519256 +C 7.06533709 -1.60837465 16.92424732 +H 7.05322301 0.61430648 17.22941275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 283, +label = "CC(C)=[Pt] + N=[Pt] <=> N[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0181421,'m^2/(molecule*s)'), n=-1.45733, Ea=(141.123,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01724, dn = +|- 0.0022028, dEa = +|- 0.0138732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04042309 1.67003569 12.67006918 +Pt 2.80119415 1.60469072 12.64264191 +Pt 5.67725989 1.67700783 12.60686909 +Pt 1.38547288 4.09856803 12.64136804 +Pt 4.22450236 4.08941007 12.55626659 +Pt 7.08033918 4.08747779 12.64050247 +Pt 2.83966302 6.54947058 12.57932104 +Pt 5.65510358 6.56678227 12.60512866 +Pt 8.48580948 6.57002007 12.58868255 +Pt 0.0126501 0.04725852 14.94963057 +Pt 2.83710064 0.02371882 15.1085464 +Pt 5.74375408 0.09511473 14.85393071 +Pt 1.44290841 2.47497456 14.9465193 +Pt 4.23044362 2.48916778 14.87865098 +Pt 7.10031765 2.53528651 15.24325817 +Pt 2.86036003 4.94737934 14.92214868 +Pt 5.59392136 4.92418908 14.84672897 +Pt 8.5977531 4.99350861 14.93570929 +C 5.71485665 2.34645349 17.93694701 +C 7.77446551 3.73634124 17.87032267 +C 6.88479035 2.88778123 17.16543087 +H 5.34216092 3.10693941 18.63301804 +H 6.07625565 1.50222916 18.54038752 +H 4.89075293 1.99432791 17.317153 +H 8.82226453 3.70861139 17.57849926 +H 7.6185895 3.79141465 18.95015989 +H 7.52318652 4.90813433 17.35476857 +N 7.80440399 6.03428917 16.53410485 +H 8.56487268 6.52149003 17.02674939 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 284, +label = "CN=[Pt] + vacantX <=> C[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00923772,'m^2/(molecule*s)'), n=-1.33797, Ea=(173.738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0978, dn = +|- 0.0120212, dEa = +|- 0.0757094 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0328532 1.63139497 12.62283169 +Pt 2.83392848 1.63584272 12.6375423 +Pt 5.64206761 1.63551688 12.62155175 +Pt 1.4035668 4.07295966 12.5842949 +Pt 4.23791208 4.06717065 12.62188609 +Pt 7.0606034 4.07607961 12.60491719 +Pt 2.82068473 6.53176375 12.58345587 +Pt 5.64325844 6.5114304 12.62209299 +Pt 8.47672407 6.5341809 12.5843574 +Pt -0.03062211 -0.017292 14.93719944 +Pt 2.79222051 -0.02973098 14.92786934 +Pt 5.63365745 -0.05336598 14.89916298 +Pt 1.37180133 2.43163435 14.92932954 +Pt 4.12127409 2.37635785 15.09412935 +Pt 7.12451935 2.3826431 15.00569685 +Pt 2.77119747 4.90346783 14.89850955 +Pt 5.62464196 4.97975317 15.00446662 +Pt 8.4886341 4.89990373 14.8965034 +N 5.66675222 3.27358153 15.99257939 +C 4.48171983 2.58389228 17.50749469 +H 5.31905329 2.9378469 18.0937107 +H 3.58881993 3.18773484 17.6165605 +H 4.34499204 1.50956215 17.57116076 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 285, +label = "ON[Pt] + [Pt]C=N <=> N=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.93239e-11,'m^2/(molecule*s)'), n=0.569184, Ea=(51.2423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01452, dn = +|- 0.00185686, dEa = +|- 0.0116944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01069093 1.63117002 12.6005598 +Pt 2.80824401 1.65978897 12.64338022 +Pt 5.68811385 1.64441308 12.62720382 +Pt 1.43674227 4.07299814 12.59770318 +Pt 4.28024658 4.09116499 12.63771551 +Pt 7.08378605 4.07414346 12.61728076 +Pt 2.84048592 6.53267593 12.58496618 +Pt 5.68380688 6.50820633 12.62800757 +Pt 8.50659019 6.55991862 12.56408586 +Pt 0.02505448 -0.0408261 14.88768806 +Pt 2.895126 -0.0084644 14.92846371 +Pt 5.6993011 -0.01892452 14.93009737 +Pt 1.50048833 2.39602217 15.05047558 +Pt 4.28046063 2.42070148 14.93927985 +Pt 7.11897245 2.41156158 15.00587534 +Pt 2.85763999 4.89456352 14.92224039 +Pt 5.67972397 4.89457085 15.06570237 +Pt 8.54432939 4.96413279 14.83614606 +O 6.18782994 5.89227819 17.88035135 +N 5.96986465 4.68995987 17.13894869 +H 5.10972447 4.33358648 17.56614198 +H 6.8473168 6.37699809 17.33996838 +N 9.09349054 2.70441903 16.97313225 +C 7.84265008 2.87814858 16.79689642 +H 6.94085207 3.74608726 17.27280668 +H 9.59542058 3.00720591 17.8041669 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 286, +label = "CCC[Pt] + CC(=O)[Pt] <=> CCC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.82384e-17,'m^2/(molecule*s)'), n=1.49892, Ea=(155.764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01034, dn = +|- 0.00132594, dEa = +|- 0.00835071 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00512204 1.63441061 12.59748324 +Pt 2.83524554 1.64279595 12.58509908 +Pt 5.66614392 1.64275962 12.59541651 +Pt 1.41889921 4.09032448 12.57902247 +Pt 4.26876958 4.10242176 12.63818638 +Pt 7.05655284 4.10517311 12.6461848 +Pt 2.84080255 6.54544738 12.60347629 +Pt 5.66125149 6.52468632 12.64764472 +Pt 8.49671117 6.54404661 12.58784188 +Pt -0.01301016 0.02220605 14.97703486 +Pt 2.84625754 0.03260216 14.90438101 +Pt 5.66369746 0.01342052 14.91280892 +Pt 1.42166242 2.46105679 14.92270566 +Pt 4.24490371 2.45470834 14.92287987 +Pt 7.09554227 2.44345601 14.92158679 +Pt 2.8213338 4.9052939 14.91022589 +Pt 5.68461478 4.9311722 15.1715304 +Pt 8.52848353 4.91270171 14.90241698 +C 6.84209544 5.0741295 18.01493214 +C 6.52530526 5.1738046 19.51395535 +C 5.64244511 4.90572232 17.12525829 +H 7.45450465 5.91842554 17.68275017 +H 7.45633678 4.17787477 17.82869665 +H 6.06052266 6.12949809 19.76065671 +H 7.44606899 5.09485952 20.09595074 +H 5.85714036 4.36993799 19.83413783 +H 4.82938615 4.31333693 17.56050215 +H 4.91979623 6.21402589 17.36824082 +O 0.83477979 0.79158358 18.10469262 +C -1.28396427 -0.39792968 18.25382404 +C 0.1349287 -0.14243302 17.80290973 +H -1.72656178 -1.24721701 17.73716513 +H -1.24030412 -0.60119016 19.33148362 +H -1.88767955 0.49675208 18.08937603 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 287, +label = "[Pt]C=N + [Pt]N=O <=> N=C=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.94089e-07,'m^2/(molecule*s)'), n=0.831316, Ea=(193.672,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04989, dn = +|- 0.0062727, dEa = +|- 0.0395053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,D} {7,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,D} {7,S} +6 *4 C u0 p0 c0 {5,D} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02333109 1.62487485 12.56212788 +Pt 2.83373369 1.62174062 12.56037078 +Pt 5.64991176 1.63783229 12.58541712 +Pt 1.41452429 4.1134854 12.62080717 +Pt 4.24341479 4.12317627 12.59936079 +Pt 7.09382576 4.13771666 12.5754807 +Pt 2.80945456 6.57624661 12.66785406 +Pt 5.67449766 6.51527223 12.63118364 +Pt 8.5494588 6.54074001 12.74994965 +Pt 0.04641559 -0.0114977 14.92998223 +Pt 2.80029098 0.04046439 14.94059193 +Pt 5.68234404 0.11609319 15.23057642 +Pt 1.43662438 2.47492703 14.88702366 +Pt 4.16516768 2.49521676 14.85498017 +Pt 7.16709305 2.48043254 14.76759383 +Pt 2.84597706 4.94885275 14.95716226 +Pt 5.6672064 4.83056399 15.11708868 +Pt 8.54267691 5.02211859 15.10052459 +N 7.72797143 4.24235747 16.94852934 +C 6.69385586 3.58354091 16.51252667 +H 6.0884876 2.21822212 17.01501093 +H 8.33942619 3.87274118 17.67474972 +O 5.60535786 0.47923601 18.09146557 +N 5.74587218 1.0352138 17.02907414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 288, +label = "O=C[Pt] + O[Pt] <=> O=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15945e-18,'m^2/(molecule*s)'), n=1.47662, Ea=(166.996,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04626, dn = +|- 0.00582643, dEa = +|- 0.0366947 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0298736 1.65534211 12.66185807 +Pt 2.81069628 1.59775765 12.62326665 +Pt 5.68339234 1.66339834 12.5939109 +Pt 1.40284581 4.09099982 12.63548587 +Pt 4.25810138 4.09419282 12.58371224 +Pt 7.09573607 4.11327795 12.61489426 +Pt 2.85557348 6.54023625 12.58230617 +Pt 5.67430456 6.53712732 12.62501004 +Pt 8.5098574 6.56423404 12.57556557 +Pt 0.06527696 -0.01661299 14.94210773 +Pt 2.87351878 0.04091457 15.00027664 +Pt 5.78524989 0.06017999 14.86758807 +Pt 1.46579731 2.45236492 14.94939537 +Pt 4.22598852 2.42886114 14.88360324 +Pt 7.16428215 2.48590542 15.00861215 +Pt 2.86514618 4.91092274 14.93103812 +Pt 5.5558954 4.80116222 14.95388202 +Pt 8.65952721 4.95763156 14.91467234 +O 6.60390874 3.1142505 17.00609362 +C 6.05536637 4.2905685 16.94465821 +H 5.29626608 4.47672855 17.7192278 +O 7.86754718 6.11862151 16.4218154 +H 6.84432499 5.24104874 16.80998546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 289, +label = "C=CC=[Pt] + N=[Pt] <=> N[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39549e-12,'m^2/(molecule*s)'), n=0.797333, Ea=(100.614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02296, dn = +|- 0.00292447, dEa = +|- 0.0184182 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05066183 1.6118178 12.63273356 +Pt 2.79653044 1.59948747 12.56307479 +Pt 5.67784972 1.58514033 12.59420509 +Pt 1.44386915 4.07953256 12.61625713 +Pt 4.25733212 4.1568754 12.54706491 +Pt 7.08224393 4.06167844 12.62142595 +Pt 2.80170704 6.50165667 12.76110556 +Pt 5.69025977 6.53717401 12.71090852 +Pt 8.49568262 6.52237572 12.62451573 +Pt 0.01204416 -0.02850032 14.98917811 +Pt 2.86010857 -0.02825592 15.07720131 +Pt 5.71461388 -0.11754902 15.09612207 +Pt 1.36788618 2.39156113 14.88103385 +Pt 4.19550135 2.52181756 14.68251807 +Pt 7.02344373 2.41647158 15.12987487 +Pt 2.87902958 4.82179182 15.25808452 +Pt 5.75596552 4.91160119 15.04987884 +Pt 8.56400462 4.8143939 14.90835627 +C 4.54015403 2.96189678 16.72645001 +C 3.46530107 3.89119545 17.13604247 +C 5.89025761 3.44281062 16.55590022 +H 4.39028122 1.60181581 16.88994663 +H 2.56697181 3.40940333 17.51744522 +H 3.7782619 4.7489143 17.73624916 +H 6.50165144 3.74328586 17.41298545 +N 4.30127971 0.29255774 16.54996213 +H 4.2564441 -0.44445059 17.26375714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 290, +label = "O=C=[Pt] + vacantX <=> O=[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33654e-07,'m^2/(molecule*s)'), n=0.381391, Ea=(370.615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03229, dn = +|- 0.00409392, dEa = +|- 0.0257834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *3 X u0 p0 c0 {3,D} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 O u0 p2 c0 {4,D} +4 *4 X u0 p0 c0 {3,D} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07504339 1.66365446 12.61063188 +Pt 2.77447614 1.58953453 12.63996181 +Pt 5.62973815 1.67201226 12.63992237 +Pt 1.37895988 4.08250847 12.55951809 +Pt 4.21058448 4.10062728 12.65027209 +Pt 7.01812047 4.10223987 12.6082528 +Pt 2.77042537 6.55083884 12.58542725 +Pt 5.60888722 6.55996022 12.62309526 +Pt 8.44273073 6.56472508 12.60409944 +Pt -0.21672875 0.09202953 14.89607719 +Pt 2.69170862 0.07063815 15.14067641 +Pt 5.52354986 0.06061504 14.93681153 +Pt 1.28809624 2.46222687 14.91670695 +Pt 4.04630823 2.43781817 14.93790874 +Pt 6.89061896 2.49100192 15.16768664 +Pt 2.65928285 4.93363542 14.92152017 +Pt 5.3301788 4.97076133 15.00440644 +Pt 8.48870062 4.9331071 14.8560265 +O 6.3564064 6.0600624 16.53793785 +C 6.99986314 4.33427035 15.86797057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 291, +label = "NC=[Pt] + [Pt]C=N <=> N=C=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65063e-13,'m^2/(molecule*s)'), n=1.85829, Ea=(184.026,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05469, dn = +|- 0.00685965, dEa = +|- 0.0432019 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *3 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.016967 1.6080399 12.67900568 +Pt 2.8346279 1.61378699 12.58166826 +Pt 5.69097059 1.60461423 12.65337596 +Pt 1.41300397 4.05213682 12.57719453 +Pt 4.26292816 4.05806556 12.57166548 +Pt 7.09567057 4.05369557 12.59576446 +Pt 2.83058565 6.51724974 12.60919406 +Pt 5.66465065 6.5410341 12.59660705 +Pt 8.53971238 6.54366388 12.64552596 +Pt 0.08156211 -0.08466985 14.96020987 +Pt 2.85599042 -0.03905258 14.93852087 +Pt 5.66060802 -0.08894498 15.11170207 +Pt 1.45651933 2.41011831 14.9332814 +Pt 4.24826142 2.39992168 14.89890979 +Pt 7.08783407 2.51976992 15.0967214 +Pt 2.84779036 4.79626877 14.86103577 +Pt 5.68712273 4.87572682 14.87498068 +Pt 8.5177081 4.86121957 14.92046529 +N 6.1225402 3.50304643 17.78569994 +C 6.94003416 2.6113219 17.15741061 +H 6.41636088 3.98901639 18.61897779 +H 5.2308079 3.75633481 17.38152925 +H 7.90995126 2.53746093 17.65887368 +N 7.85341658 -0.3015973 17.0231858 +C 6.65933748 0.1182243 16.80924824 +H 6.48172757 1.38127894 17.27769548 +H 8.41814124 0.08778087 17.77548953 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 292, +label = "CCC(=O)[Pt] + CC=C[Pt] <=> CC=CC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67002e-07,'m^2/(molecule*s)'), n=-1.10287, Ea=(129.376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00377, dn = +|- 0.000485056, dEa = +|- 0.00305487 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {11,S} {13,D} {17,S} +13 *2 C u0 p0 c0 {12,D} {18,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 *2 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00177227 1.60978599 12.62473648 +Pt 2.83103439 1.64062515 12.57664321 +Pt 5.66170047 1.64659607 12.57667253 +Pt 1.42790134 4.08566088 12.6011137 +Pt 4.25191415 4.10891269 12.64994162 +Pt 7.02801897 4.11043374 12.66886134 +Pt 2.83161457 6.53508895 12.60109651 +Pt 5.6531305 6.52754768 12.63304788 +Pt 8.48920624 6.53396561 12.57538002 +Pt 0.00203003 -0.01049897 15.00498014 +Pt 2.86591796 0.03769622 14.88460676 +Pt 5.64906013 0.03411117 14.87874245 +Pt 1.42712905 2.44998922 14.92664565 +Pt 4.25668196 2.46116339 14.89466301 +Pt 7.10024544 2.43018294 14.926331 +Pt 2.75337106 4.91129483 15.00429578 +Pt 5.75971539 4.91190727 15.21495054 +Pt 8.52625131 4.8956401 14.89630988 +O 5.6090015 3.74011229 17.90637069 +C 6.96118338 5.71621601 18.09300358 +C 6.54693084 6.0639942 19.53184308 +C 5.94169888 4.80485267 17.42827984 +H 7.89428211 5.14776446 18.09586713 +H 7.12179515 6.61730966 17.49570446 +H 7.31419618 6.68871191 19.99336882 +H 5.60667586 6.6214342 19.55178664 +H 6.42174723 5.1613707 20.13065655 +C 2.31110941 5.95749286 17.94684295 +C 3.27314134 5.22514068 17.02948807 +C 4.54002382 5.8880912 16.70569889 +H 1.41102303 5.36319834 18.09137738 +H 2.78515244 6.08243087 18.93082636 +H 2.02679019 6.94618488 17.5779259 +H 3.41165715 4.19259978 17.3511955 +H 4.83581845 6.78269517 17.26486209 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 293, +label = "[Pt]C=CC=[Pt] + C=C=C[Pt] <=> [Pt]C=CC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78147e-13,'m^2/(molecule*s)'), n=1.74173, Ea=(188.047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01927, dn = +|- 0.00245882, dEa = +|- 0.0154856 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00845027 1.62397095 12.70187069 +Pt 2.82333498 1.66786474 12.55588184 +Pt 5.68800454 1.65545489 12.61082315 +Pt 1.42014019 4.14132615 12.68870832 +Pt 4.23267483 4.11337649 12.61928336 +Pt 7.12077414 4.07149906 12.58701253 +Pt 2.86627361 6.55694196 12.67310841 +Pt 5.6452978 6.55553059 12.60438841 +Pt 8.51078357 6.54054472 12.57962513 +Pt 0.06825928 0.00267449 15.16791928 +Pt 2.87107711 0.09267554 14.82314311 +Pt 5.62946969 0.02137454 14.88874246 +Pt 1.43653571 2.51508278 14.93018223 +Pt 4.23509123 2.46766834 14.89539729 +Pt 7.09546855 2.363774 15.11907909 +Pt 2.82019732 4.90142632 15.11509341 +Pt 5.70972595 4.80965672 14.84886058 +Pt 8.46312406 4.96990159 15.1252808 +C 6.93457476 4.0114857 17.48196745 +C 6.91206515 5.03797705 16.46223057 +C 6.98349408 2.71150564 17.06501153 +H 6.88344539 4.27911087 18.5381212 +H 6.95923013 1.87782583 17.76490616 +H 6.13912203 6.26408695 17.03007785 +C 3.02311227 5.44556304 17.17569529 +C 3.93487305 6.53337562 17.04243519 +C 5.17156157 7.03483903 17.21709666 +H 3.39064503 4.63929752 17.81738729 +H 1.99718486 5.72641507 17.41664971 +H 5.45524859 7.90560532 17.79790434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 294, +label = "CC=C[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.90659e-11,'m^2/(molecule*s)'), n=0.913575, Ea=(193.04,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07195, dn = +|- 0.00895113, dEa = +|- 0.056374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01284231 1.62114557 12.6040149 +Pt 2.81742603 1.62588981 12.60080081 +Pt 5.65263609 1.63465194 12.59820185 +Pt 1.39969589 4.10836434 12.55201771 +Pt 4.25020741 4.09235914 12.6206097 +Pt 7.05313909 4.09359198 12.62358419 +Pt 2.84369951 6.5662574 12.63673466 +Pt 5.64668375 6.52390992 12.65296102 +Pt 8.45687751 6.56613704 12.64077869 +Pt 0.0035445 -0.00185922 15.10441646 +Pt 2.8329179 -0.01089314 15.0603276 +Pt 5.65414177 -0.00532511 14.94444211 +Pt 1.38217996 2.52573027 14.86527891 +Pt 4.21025824 2.41577682 14.91899489 +Pt 7.06580761 2.41891268 14.91988051 +Pt 2.78596037 4.90175689 14.88786481 +Pt 5.60228404 4.76464999 15.08724967 +Pt 8.48243532 4.90300591 14.90993752 +C 3.41648117 4.8533698 18.24431432 +C 4.86773304 4.51226596 18.19176511 +C 5.76511294 4.8238646 17.20865873 +H 2.78238669 3.99544376 17.98792391 +H 3.13218376 5.16307834 19.25501616 +H 3.15772296 5.64503197 17.53445903 +H 5.27986189 4.04542854 19.08781962 +H 6.81405527 4.64250534 17.43649869 +N 1.59271009 0.88628237 17.63910326 +C 1.49514929 0.10254321 16.53850658 +H 2.32717194 1.5773902 17.71676555 +H 0.82107942 0.9514796 18.28970655 +H 1.34585813 -1.21401912 16.93360308 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 295, +label = "CC(O)[Pt] + vacantX <=> CC=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58016e-10,'m^2/(molecule*s)'), n=0.722149, Ea=(44.8369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01908, dn = +|- 0.0024351, dEa = +|- 0.0153362 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0043177 1.63702242 12.61872465 +Pt 2.81370291 1.63420089 12.6132114 +Pt 5.64964168 1.63022044 12.60318038 +Pt 1.40552973 4.07253705 12.61330123 +Pt 4.23497611 4.08069174 12.60425556 +Pt 7.06754454 4.07945508 12.60352658 +Pt 2.81924941 6.53252093 12.59968704 +Pt 5.652795 6.53416089 12.59669079 +Pt 8.48155311 6.53385531 12.59660736 +Pt -0.02565921 -0.01450384 14.91669004 +Pt 2.80637708 -0.00363132 14.928664 +Pt 5.63757474 -0.00787365 14.93076425 +Pt 1.39613089 2.44440143 15.04828307 +Pt 4.21858173 2.44028301 14.93980004 +Pt 7.04527349 2.43926925 14.9495343 +Pt 2.80195481 4.88953234 14.93469517 +Pt 5.63802078 4.894467 14.92656786 +Pt 8.47348574 4.8987941 14.92270696 +O 8.81946444 1.95167822 17.79993792 +C 6.61944674 2.08701292 18.72436466 +C 7.7282996 2.58203338 17.87478426 +H 5.65936675 2.38257277 18.29727791 +H 6.70278353 2.56063473 19.71175655 +H 6.67536174 1.00603014 18.84928157 +H 7.63994236 3.55207578 17.37338827 +H 9.43702724 2.2693851 16.77627879 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 296, +label = "[Pt]C=N + O=C[Pt] <=> N=C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92445e-10,'m^2/(molecule*s)'), n=0.741981, Ea=(154.612,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04628, dn = +|- 0.00582934, dEa = +|- 0.036713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,D} {8,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,D} {8,S} +7 *4 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0005658 1.62945863 12.57621125 +Pt 2.84026777 1.6340073 12.60917241 +Pt 5.64921399 1.63792192 12.61431129 +Pt 1.41271348 4.08286405 12.58329791 +Pt 4.25813394 4.07692793 12.64239686 +Pt 7.05598911 4.09501664 12.63813963 +Pt 2.83293977 6.53635272 12.58669889 +Pt 5.66184661 6.50952723 12.63025982 +Pt 8.49526687 6.53662794 12.59763377 +Pt -0.00223013 0.01303706 14.91011934 +Pt 2.84334366 0.00403675 14.91633508 +Pt 5.67508642 -0.01460931 14.91740102 +Pt 1.42082122 2.44257507 14.91438244 +Pt 4.24861752 2.40861576 15.06077578 +Pt 7.10443555 2.42655848 14.90326386 +Pt 2.82308768 4.88764325 14.89781911 +Pt 5.68248655 4.91392488 15.10603718 +Pt 8.52435207 4.89256953 14.91729617 +N 5.88044136 5.454053 18.06712125 +C 5.5865573 4.84869174 17.04869838 +H 4.90959298 3.57875679 17.22711466 +H 5.69200546 5.17069559 19.02134367 +O 4.92294609 1.54740946 17.80394993 +C 4.30758859 2.47310609 17.27416932 +H 3.25082679 2.70970112 17.51228146 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 297, +label = "NN=[Pt] + NC#[Pt] <=> NC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53415e-05,'m^2/(molecule*s)'), n=-0.78478, Ea=(159.482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06936, dn = +|- 0.00863995, dEa = +|- 0.0544142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00190731 1.61647908 12.60219454 +Pt 2.84718014 1.62322761 12.62115602 +Pt 5.66875971 1.61026263 12.62767993 +Pt 1.41848055 4.07165144 12.58598668 +Pt 4.26043786 4.0741372 12.60617215 +Pt 7.07547677 4.07698328 12.60587635 +Pt 2.81278495 6.53617462 12.63576737 +Pt 5.66499271 6.49298834 12.62385705 +Pt 8.51826914 6.53974916 12.6378778 +Pt 0.01635705 -0.02949741 14.92870071 +Pt 2.80471215 -0.03979438 14.9287622 +Pt 5.66271215 -0.06648515 15.16121881 +Pt 1.40660777 2.42959291 14.91859081 +Pt 4.14841542 2.37812721 14.95036473 +Pt 7.16267698 2.412028 14.94201668 +Pt 2.81702736 4.87790963 14.90652264 +Pt 5.66790702 4.9662499 15.09274342 +Pt 8.52045352 4.88593028 14.9129457 +N 5.59909362 2.87796765 17.41460222 +N 5.61006301 3.16915499 16.11402757 +H 6.36899417 3.34317 17.90255088 +H 5.59985155 1.70702734 17.49923592 +N 5.84268283 -0.80781591 17.93736983 +C 5.68257558 0.18001047 17.08517541 +H 5.97131619 -1.77568407 17.6410106 +H 5.86946091 -0.62983962 18.93513018 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 298, +label = "CN[Pt] + O=[Pt] <=> CN=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.80703e-08,'m^2/(molecule*s)'), n=0.577378, Ea=(79.3299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00867, dn = +|- 0.00111167, dEa = +|- 0.00700126 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,S} {9,D} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01867771 1.66087671 12.64592286 +Pt 2.84408959 1.64349379 12.55157597 +Pt 5.71464612 1.67307766 12.60513372 +Pt 1.4624112 4.1142415 12.58389426 +Pt 4.26507111 4.09929378 12.63799844 +Pt 7.11851243 4.12852463 12.60470316 +Pt 2.82651859 6.59922667 12.68821404 +Pt 5.66552174 6.49458822 12.64383931 +Pt 8.54387973 6.58640029 12.58960603 +Pt 0.1585261 0.03777188 14.98190366 +Pt 2.87796034 0.00252901 14.86397158 +Pt 5.88177331 0.15894237 15.0952739 +Pt 1.55372592 2.52335474 14.92400148 +Pt 4.22965725 2.49332662 14.8370658 +Pt 7.38263754 2.58952011 14.96524945 +Pt 2.95120327 5.01001101 14.9592324 +Pt 5.79467868 4.8833826 15.16413927 +Pt 8.7000886 5.05915923 14.87547279 +N 6.43943948 3.47067721 16.56517947 +C 7.18011106 3.97568317 17.72185866 +H 7.99771682 4.65112225 17.44663276 +H 6.4877653 4.51205166 18.37907633 +H 7.59683497 3.12266015 18.26976267 +H 5.67449285 2.41193681 16.73695176 +O 4.98832129 1.46751673 16.49387938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 299, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51799e-11,'m^2/(molecule*s)'), n=0.668859, Ea=(84.6782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04303, dn = +|- 0.00542801, dEa = +|- 0.0341855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00489981 1.6116079 12.67782983 +Pt 2.83590715 1.66719098 12.57736753 +Pt 5.67032035 1.65552306 12.59991586 +Pt 1.39756366 4.08927506 12.56483413 +Pt 4.26976926 4.11190285 12.61079783 +Pt 7.05555243 4.11149029 12.64695068 +Pt 2.85154471 6.56689037 12.61618284 +Pt 5.66409458 6.55817651 12.62490827 +Pt 8.51221608 6.54926457 12.57610453 +Pt 0.03812772 0.05847464 15.12030484 +Pt 2.92248851 0.0844863 14.85607628 +Pt 5.6802647 0.05371363 14.92098433 +Pt 1.44231495 2.5156739 14.93081759 +Pt 4.27178911 2.505258 14.92510902 +Pt 7.08476297 2.52390139 14.95630458 +Pt 2.78875727 4.91405533 14.84596293 +Pt 5.69418954 4.97238712 15.08454886 +Pt 8.51366984 4.95010069 14.93158651 +C 4.26758339 5.35909652 17.79304028 +C 5.10027225 6.06020027 16.73451981 +H 4.85043447 4.51592629 18.17848213 +H 3.32126758 4.9724957 17.4110794 +H 4.05400155 6.0334172 18.63088516 +H 5.98054359 6.53227819 17.17462762 +H 4.30038541 7.39832877 16.7369767 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 300, +label = "C=CC=[Pt] + OC#[Pt] <=> C=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.13404e-16,'m^2/(molecule*s)'), n=2.50923, Ea=(93.3212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01787, dn = +|- 0.00228208, dEa = +|- 0.0143725 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {4,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00674169 1.64047032 12.63626879 +Pt 2.84245847 1.62248301 12.61160175 +Pt 5.69342169 1.64544804 12.63964654 +Pt 1.41542065 4.08463059 12.594151 +Pt 4.25430597 4.08439402 12.5926686 +Pt 7.08520779 4.0555612 12.64697181 +Pt 2.83619715 6.54090162 12.591498 +Pt 5.68001746 6.53614951 12.61229127 +Pt 8.47144898 6.54930044 12.62216486 +Pt -0.00923019 -0.05940881 14.94443688 +Pt 2.87395028 -0.02139324 15.15114586 +Pt 5.6621868 -0.02260932 14.90946859 +Pt 1.46525523 2.50014169 14.94526055 +Pt 4.29415185 2.45500541 14.91751453 +Pt 7.08520271 2.43959298 15.22897251 +Pt 2.84958755 4.89685793 14.91227711 +Pt 5.68464197 4.86697956 14.92425366 +Pt 8.50991141 4.91298795 14.92334206 +C 6.35295123 1.63364026 18.07964224 +C 6.08304286 1.97355387 19.36691303 +C 7.23070662 2.39541825 17.23362849 +H 5.92639214 0.71567578 17.68254854 +H 5.46002603 1.34842397 19.99389143 +H 6.48749675 2.87687418 19.80991203 +H 7.55434688 3.35073221 17.65952092 +O 1.04963641 1.0334251 17.40641789 +C 1.3586348 0.86451893 16.17032151 +H 0.04326639 1.5937944 17.39621744 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 301, +label = "NC=[Pt] + [Pt]N=O <=> C#[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10931e-12,'m^2/(molecule*s)'), n=1.3603, Ea=(234.355,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02351, dn = +|- 0.00299408, dEa = +|- 0.0188566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00031561 1.65117425 12.59345127 +Pt 2.85227089 1.63923086 12.57006934 +Pt 5.69541599 1.652298 12.64399795 +Pt 1.41014627 4.09875143 12.60104356 +Pt 4.26502549 4.10381554 12.62210808 +Pt 7.07303697 4.10409872 12.64668585 +Pt 2.83174886 6.5465418 12.59371851 +Pt 5.66799063 6.53672572 12.60651292 +Pt 8.50588371 6.51494586 12.64710161 +Pt -0.01699988 0.02593782 14.89577801 +Pt 2.83951524 0.04912632 14.91318388 +Pt 5.65802342 0.0223418 14.94146222 +Pt 1.46464224 2.44959179 14.90298176 +Pt 4.24173818 2.46688153 14.93050257 +Pt 7.07439217 2.44228615 15.05716906 +Pt 2.82826781 4.93285641 14.91716414 +Pt 5.63469468 4.95923901 15.02790676 +Pt 8.51601338 4.94956538 15.09220273 +N 6.73568716 4.06976116 17.6492914 +C 8.11667339 3.4949276 16.38142272 +H 7.13989946 4.40463915 18.52859611 +H 6.18139698 3.22165967 17.77237324 +H 8.75401025 3.13002292 17.18883978 +O 6.09576373 6.24705717 17.62758534 +N 5.80698625 5.14882935 17.1370663 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 302, +label = "[Pt]=CCC=[Pt] + O=C=C=[Pt] <=> [Pt]=CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67908e-05,'m^2/(molecule*s)'), n=-0.178694, Ea=(250.42,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05016, dn = +|- 0.00630575, dEa = +|- 0.0397135 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *3 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02626378 1.62686234 12.65405193 +Pt 2.83408902 1.62632622 12.58430686 +Pt 5.69228876 1.62973146 12.65189397 +Pt 1.41974654 4.07258536 12.60485802 +Pt 4.24172574 4.07511692 12.60880318 +Pt 7.07982612 4.08419919 12.58803435 +Pt 2.83284224 6.51531521 12.63444528 +Pt 5.64184797 6.56350446 12.62039138 +Pt 8.51832501 6.5623576 12.62062911 +Pt -0.02031645 -0.05183894 15.09473945 +Pt 2.83504187 -0.03085654 14.94101569 +Pt 5.68795844 -0.04662147 15.0889112 +Pt 1.4178198 2.352846 14.9111163 +Pt 4.2538201 2.35669386 14.91371903 +Pt 7.08396398 2.53156612 15.04629294 +Pt 2.8331836 4.71744367 14.94340115 +Pt 5.67056763 4.92555156 14.88820746 +Pt 8.49531279 4.92666032 14.89129991 +C 7.07832785 1.13627141 17.59117148 +C 7.07867491 2.46564872 16.93227035 +C 7.07782552 0.02883012 16.56237854 +H 7.96073525 1.06442536 18.25207383 +H 6.2041619 1.06302917 18.26210767 +H 7.08207614 3.35390744 17.5676915 +H 7.07985736 -1.19657034 17.05837892 +O 2.40944296 3.4591738 18.9747501 +C 2.57346815 4.05553773 17.96074122 +C 2.79638533 4.79784375 16.90974284 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 303, +label = "ON[Pt] + O=C[Pt] <=> N=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00935e-19,'m^2/(molecule*s)'), n=2.64188, Ea=(82.5724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0824, dn = +|- 0.0102014, dEa = +|- 0.0642484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01660284 1.66593695 12.65730774 +Pt 2.83149623 1.63365555 12.56995821 +Pt 5.6839067 1.6555855 12.586104 +Pt 1.41592935 4.10634468 12.62042653 +Pt 4.27109793 4.0972955 12.58564531 +Pt 7.1088924 4.10830596 12.65866004 +Pt 2.85331116 6.55351035 12.58216293 +Pt 5.67793994 6.51060356 12.65825167 +Pt 8.50902078 6.52871418 12.61724196 +Pt 0.05477976 0.03642879 14.9336806 +Pt 2.88844174 0.04797762 14.92237461 +Pt 5.72030824 0.03187458 14.88021648 +Pt 1.48971034 2.47661881 14.92486184 +Pt 4.24162683 2.45444711 14.89277992 +Pt 7.20210767 2.44139085 15.04276991 +Pt 2.88140934 4.94709784 14.89262971 +Pt 5.68726146 5.01001367 15.04451327 +Pt 8.61047975 4.9671622 15.15726198 +O 6.91403905 4.09564705 17.84982044 +N 5.92720375 3.41322902 16.24870305 +H 5.41222626 3.03856863 17.04321533 +H 6.39067242 4.90014562 18.01883528 +O 9.00517514 6.13995855 17.75225281 +C 8.95803523 5.09438053 17.1664105 +H 9.27705622 4.12255396 17.56848022 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 304, +label = "CC(C)[Pt] + CC(=O)[Pt] <=> CC(C)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.89085e-14,'m^2/(molecule*s)'), n=0.510749, Ea=(143.763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01677, dn = +|- 0.0021432, dEa = +|- 0.0134978 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02169537 1.64325273 12.65493031 +Pt 2.8328143 1.63956774 12.57422179 +Pt 5.6852532 1.65273388 12.63778834 +Pt 1.41710582 4.09464035 12.58657956 +Pt 4.24862547 4.09534293 12.59339465 +Pt 7.07590653 4.0607607 12.65081439 +Pt 2.84455855 6.5517154 12.60912163 +Pt 5.65428447 6.54719593 12.59970413 +Pt 8.49596168 6.54181326 12.57254682 +Pt 0.0128839 -0.00015931 15.02095186 +Pt 2.83689939 0.01177972 14.89862719 +Pt 5.65198744 0.00103101 14.89734827 +Pt 1.43014525 2.46271329 14.89201798 +Pt 4.22874402 2.46696071 14.89837101 +Pt 7.07829389 2.47473507 15.22384141 +Pt 2.83301927 4.91943803 14.91916128 +Pt 5.65368273 4.93592877 14.92651507 +Pt 8.50093144 4.93539812 14.90005718 +C 8.00874147 3.33720683 17.98157222 +C 5.85375992 2.00280359 17.95979846 +C 7.08156575 2.43709584 17.2023985 +H 8.11807328 2.98969042 19.01559381 +H 7.55162637 4.33503318 18.01582909 +H 8.99042523 3.44994471 17.52223453 +H 5.37702395 1.12160591 17.52806133 +H 6.08565924 1.81178037 19.01356471 +H 5.12714258 2.82576128 17.91467255 +H 7.86600349 1.11883445 17.30571228 +O -0.86313961 -0.79954047 18.04278508 +C 1.30940474 0.2825873 18.14860685 +C -0.12139524 0.09310644 17.68979891 +H 1.28262899 0.45274576 19.23198508 +H 1.87258834 -0.63103771 17.95072795 +H 1.79116244 1.12228555 17.6533665 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 305, +label = "O=CC=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48759,'m^2/(molecule*s)'), n=-1.68399, Ea=(190.507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0546, dn = +|- 0.00684931, dEa = +|- 0.0431368 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00890262 1.63776931 12.61064339 +Pt 2.83789303 1.63774926 12.5701973 +Pt 5.67865922 1.61511302 12.68461101 +Pt 1.41858022 4.10682102 12.60832304 +Pt 4.22791642 4.10017353 12.60838452 +Pt 7.06103021 4.05691233 12.60745865 +Pt 2.80816202 6.55378655 12.65127307 +Pt 5.65740888 6.54136079 12.57704893 +Pt 8.49768907 6.54399181 12.61906664 +Pt 0.02667788 0.02602132 14.91925214 +Pt 2.80752049 0.01570992 14.90939156 +Pt 5.61565832 0.01485655 15.12907468 +Pt 1.45284859 2.464688 14.87672192 +Pt 4.21409451 2.47679211 14.91026305 +Pt 7.05825795 2.46196545 15.05963211 +Pt 2.82600752 4.94592118 15.02075865 +Pt 5.62172816 4.95051148 14.91405537 +Pt 8.43614079 4.8910583 14.91649208 +O 6.75999203 4.4269861 18.6827933 +C 6.38412762 3.70932141 17.76529143 +C 7.38321147 3.07040124 16.86686753 +H 5.3121451 3.48926853 17.5894661 +H 8.34056662 2.88530127 17.36062473 +O 6.51025583 -0.26454269 19.16788633 +C 6.5669604 0.10599125 18.00392806 +C 5.9135681 -0.66612546 16.92302322 +H 7.03688485 1.06898683 17.73220198 +H 5.34382959 -1.50778947 17.31944542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 306, +label = "CC(C)=[Pt] + C[Pt] <=> C=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00137e-11,'m^2/(molecule*s)'), n=0.252207, Ea=(103.952,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02278, dn = +|- 0.00290257, dEa = +|- 0.0182803 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 *3 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00700104 1.60744146 12.67831511 +Pt 2.8454428 1.62021722 12.58062929 +Pt 5.69754192 1.63121186 12.63688609 +Pt 1.42739005 4.07279303 12.57721824 +Pt 4.26433451 4.07439091 12.59367453 +Pt 7.09292637 4.04198479 12.63542135 +Pt 2.85749279 6.53362388 12.62375351 +Pt 5.64832423 6.53425504 12.63981267 +Pt 8.50119353 6.52445858 12.56989456 +Pt 0.04640408 -0.02422531 15.10397993 +Pt 2.88439555 -0.02501775 14.90782442 +Pt 5.66132135 -0.04156965 14.89757689 +Pt 1.45794834 2.44400855 14.89473537 +Pt 4.26330271 2.42824901 14.90725754 +Pt 7.09814976 2.42315237 15.21995243 +Pt 2.84758833 4.86247191 14.90590098 +Pt 5.70633749 4.85373098 14.92793177 +Pt 8.52253175 4.88646161 14.90341157 +C 8.01822573 3.29000121 18.00773718 +C 5.87262447 1.93664778 17.98426926 +C 7.18683117 2.24400209 17.28508821 +H 7.51770645 4.26218078 17.94750937 +H 9.0182155 3.39918311 17.58679493 +H 8.10951859 3.02336423 19.06938327 +H 6.05513146 1.7425116 19.04976877 +H 5.36272746 1.07357749 17.55339037 +H 5.20061189 2.79803614 17.90835427 +C 0.047206 -0.07064966 17.03360696 +H 0.94171752 0.21251835 17.59049498 +H -0.67981533 -0.67686106 17.57502363 +H -0.67817046 1.23981346 17.33102946 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 307, +label = "CC(C)[Pt] + N=[Pt] <=> CC(C)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41378e-10,'m^2/(molecule*s)'), n=0.512338, Ea=(178.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00853, dn = +|- 0.0010946, dEa = +|- 0.00689376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01303948 1.6128081 12.68668863 +Pt 2.84251972 1.63156551 12.5762581 +Pt 5.69329426 1.640897 12.62444768 +Pt 1.42350383 4.07788464 12.5728233 +Pt 4.26509672 4.08513354 12.58412975 +Pt 7.09574406 4.0532124 12.62583257 +Pt 2.84433342 6.53730614 12.60516231 +Pt 5.63620091 6.55557217 12.65802488 +Pt 8.49327477 6.53430442 12.56649527 +Pt 0.04950573 -0.01207085 15.07556024 +Pt 2.89483005 0.00150315 14.91050048 +Pt 5.66688617 -0.01396074 14.88647588 +Pt 1.46195444 2.46406297 14.89181676 +Pt 4.26736412 2.44774556 14.8972335 +Pt 7.10077489 2.48161667 15.18763289 +Pt 2.84829361 4.87903197 14.88973925 +Pt 5.71127487 4.87296643 14.90967963 +Pt 8.52874064 4.91464084 14.90160468 +C 8.20015707 3.21380491 17.9532845 +C 5.8372508 2.31296014 17.97342286 +C 7.17675337 2.33116655 17.26545375 +H 8.23259428 2.96245547 19.02155227 +H 7.9234196 4.27104957 17.86561325 +H 9.20382988 3.08621337 17.54257327 +H 5.13638566 1.59572887 17.54333257 +H 5.98996239 2.05498352 19.03002018 +H 5.37622067 3.30725571 17.94054257 +H 7.65898475 1.24489795 17.27282282 +N -0.10830418 -0.04452061 16.99389061 +H -0.89036155 -0.68512529 17.23185496 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 308, +label = "CC(=O)[Pt] + O=C=C[Pt] <=> CC(=O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46184e-09,'m^2/(molecule*s)'), n=0.118162, Ea=(129.304,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02102, dn = +|- 0.00267983, dEa = +|- 0.0168775 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *2 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01431308 1.65501535 12.63781471 +Pt 2.81002019 1.64621864 12.59780886 +Pt 5.6686633 1.65164705 12.61736087 +Pt 1.4044457 4.0820701 12.61867896 +Pt 4.23032168 4.09506932 12.58870978 +Pt 7.05957248 4.05946466 12.65364314 +Pt 2.83173167 6.55023134 12.60619979 +Pt 5.62532381 6.55562076 12.6212836 +Pt 8.4750245 6.53555331 12.56184656 +Pt -0.01130064 0.03770187 15.01157428 +Pt 2.84149253 0.00091312 14.89828064 +Pt 5.60847705 -0.00580528 14.89141669 +Pt 1.47011118 2.50810658 15.03667351 +Pt 4.22590123 2.4744344 14.89372876 +Pt 7.03147202 2.47817742 15.14789495 +Pt 2.81869276 4.93893906 14.92974937 +Pt 5.63369435 4.93937615 14.91164943 +Pt 8.48910758 4.94319017 14.91648978 +O 7.53698373 3.74711287 17.79202321 +C 5.76400287 2.14145113 18.08069501 +C 6.99103764 2.73441721 17.41858512 +H 5.46171279 1.19209077 17.64369293 +H 5.98535722 2.01642975 19.14473047 +H 4.9481102 2.8622671 17.98205202 +O 10.17653201 1.93396343 17.87709987 +C 8.09274573 1.39018044 16.71890207 +C 9.47017934 1.89057291 16.90462098 +H 7.73962126 0.62651928 17.41732821 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 309, +label = "CC=C[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.99066e-05,'m^2/(molecule*s)'), n=-0.201342, Ea=(193.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04978, dn = +|- 0.00625886, dEa = +|- 0.0394181 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0013074 1.65929115 12.61088572 +Pt 2.82354297 1.65661146 12.61139321 +Pt 5.6595933 1.65843045 12.588075 +Pt 1.4132306 4.07854608 12.61951171 +Pt 4.26339754 4.12273095 12.63453708 +Pt 7.0565644 4.12173443 12.63232423 +Pt 2.83991174 6.57797689 12.6107444 +Pt 5.65669669 6.54617786 12.6184242 +Pt 8.4860075 6.57140545 12.59763025 +Pt -0.03326939 0.04320151 14.98697374 +Pt 2.84744396 0.01486506 14.95591342 +Pt 5.64876165 0.06319572 14.93141175 +Pt 1.4022004 2.64011586 15.00630372 +Pt 4.24303747 2.49352773 14.90681093 +Pt 7.0527457 2.4996185 14.90970863 +Pt 2.80880198 4.98563327 14.90865987 +Pt 5.62980802 4.90690865 15.13931749 +Pt 8.4883625 4.98284958 14.91555963 +C 3.53358564 4.96065969 18.3169891 +C 5.01024158 4.81681093 18.23565122 +C 5.86563539 5.20021432 17.2282303 +H 3.08865188 5.32781435 17.38946947 +H 3.06397562 4.00258743 18.56930139 +H 3.27343689 5.64504013 19.13574484 +H 5.48458565 4.45888137 19.15205978 +H 6.9242763 5.07809794 17.45837299 +N 1.40263554 1.63626114 16.98317642 +C 1.37423105 0.466876 16.39354337 +H 1.45745937 -0.84097756 17.03151398 +H 2.21853959 1.83372935 17.56475669 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 310, +label = "CC(C)=[Pt] + C=C=[Pt] <=> CC#[Pt] + CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47219e-07,'m^2/(molecule*s)'), n=0.520992, Ea=(259.345,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09237, dn = +|- 0.0113825, dEa = +|- 0.0716867 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 *3 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03733767 1.64413757 12.65751283 +Pt 2.81143036 1.62494969 12.56024668 +Pt 5.68237942 1.62952306 12.64391677 +Pt 1.43903757 4.08341296 12.59060256 +Pt 4.25007667 4.11038893 12.64446838 +Pt 7.0789389 4.08994099 12.63943401 +Pt 2.83229845 6.54113901 12.63216447 +Pt 5.64980034 6.5040865 12.65812718 +Pt 8.50072881 6.56402948 12.5902898 +Pt 0.02591945 0.01800862 14.96142973 +Pt 2.79761425 0.019888 14.92089624 +Pt 5.67408748 0.05593226 15.07092234 +Pt 1.41257619 2.41962013 14.92076922 +Pt 4.1822881 2.41913363 14.84960015 +Pt 7.07446083 2.47865832 15.18847057 +Pt 2.88134143 4.89139343 15.07432743 +Pt 5.68013532 4.89034365 15.19395964 +Pt 8.54214586 4.93732039 14.85835405 +C 5.3887457 3.10262219 17.77672792 +C 7.78757745 4.49253287 17.83722669 +C 6.22220663 3.59034665 16.62120306 +H 5.9589279 2.39781798 18.39109072 +H 4.48998592 2.58605365 17.41260736 +H 5.06661098 3.94382916 18.39980712 +H 8.43547436 3.77266657 17.38050122 +H 7.55590086 4.35747695 18.89034776 +H 7.47939705 5.41015572 17.38035211 +C 9.75018753 5.64677455 17.59782324 +C 9.91893529 5.73063743 16.19727292 +H 9.41075046 6.52596402 18.13871556 +H 10.35718966 4.94465097 18.162319 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 311, +label = "[Pt]CCC=[Pt] + OC#[Pt] <=> [Pt]CCC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.26703e-09,'m^2/(molecule*s)'), n=0.615855, Ea=(104.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01437, dn = +|- 0.00183826, dEa = +|- 0.0115773 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {13,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {5,S} +14 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0122614 1.63536935 12.61774816 +Pt 2.84362891 1.62308231 12.57890719 +Pt 5.68785171 1.61130016 12.66545982 +Pt 1.4224637 4.08272805 12.59167596 +Pt 4.26568103 4.07931211 12.61043083 +Pt 7.0553733 4.06287867 12.67246236 +Pt 2.8237465 6.53860238 12.6346536 +Pt 5.68133523 6.51120808 12.59702976 +Pt 8.52956344 6.53932441 12.63458121 +Pt 0.06581645 0.0068521 14.9158897 +Pt 2.88277052 -0.01808315 14.90756741 +Pt 5.68340325 -0.0333056 15.18684123 +Pt 1.44358311 2.41976685 14.89063951 +Pt 4.26873007 2.39249914 14.90361205 +Pt 7.10763986 2.43923121 15.15801239 +Pt 2.82186935 4.8185788 14.95993623 +Pt 5.70390172 4.86632169 15.1476071 +Pt 8.4991291 4.86605636 14.91210675 +C 6.04206315 1.39713616 17.81112292 +C 7.17529993 2.24885453 17.24664182 +C 5.82311987 0.06102657 17.1636779 +H 6.21289659 1.24933329 18.89287243 +H 5.09244774 1.95908597 17.74276685 +H 8.14859328 1.79933 17.45706159 +H 7.15314287 3.2641605 17.64586597 +H 5.13015056 -0.59535135 17.70105607 +O 3.88927899 5.95945698 17.41136176 +C 4.18946741 5.74590416 16.16721498 +H 2.93841624 6.54826886 17.38751741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 312, +label = "CC[Pt] + NN[Pt] <=> NN=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.93678e-18,'m^2/(molecule*s)'), n=1.75393, Ea=(138.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01755, dn = +|- 0.00224117, dEa = +|- 0.0141148 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 N u0 p1 c0 {10,S} {11,S} {14,S} +10 N u0 p1 c0 {9,S} {12,S} {13,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01215104 1.61250931 12.62886279 +Pt 2.82586684 1.63245914 12.58987665 +Pt 5.65736313 1.65184321 12.57316437 +Pt 1.46053589 4.09770606 12.65316307 +Pt 4.25301405 4.10376805 12.63377038 +Pt 7.0658649 4.09373997 12.60459861 +Pt 2.8261401 6.54921731 12.59885241 +Pt 5.64806508 6.52766708 12.63913134 +Pt 8.47384701 6.53425652 12.57657867 +Pt -0.06002058 0.0308825 15.02374546 +Pt 2.79610971 0.01540973 14.92153933 +Pt 5.55968546 0.05924585 14.86413071 +Pt 1.39596148 2.44592921 14.95302314 +Pt 4.20927839 2.46545194 14.90313754 +Pt 7.07928137 2.4281825 14.91320536 +Pt 2.75049263 4.92888804 15.01748655 +Pt 5.77014503 4.8312012 15.01998283 +Pt 8.4962788 4.90691379 14.9130424 +C 5.14485442 3.72062999 18.25822163 +C 5.84380578 4.8160184 17.45468108 +H 5.19682035 2.76142132 17.73915084 +H 4.09075104 3.94366205 18.43791189 +H 5.63407975 3.60489702 19.23256437 +H 6.86475728 4.52082711 17.20453902 +H 5.95530464 5.760751 18.0054244 +N 2.84083218 6.42446106 17.5906679 +N 3.60961357 6.02231473 16.53569498 +H 3.34880768 7.04007272 18.22383174 +H 1.9222348 6.79132726 17.32589733 +H 4.80708405 5.39247094 16.79699635 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 313, +label = "CC(O)=[Pt] + C=[Pt] <=> C#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.02254e-08,'m^2/(molecule*s)'), n=0.358837, Ea=(75.2188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03458, dn = +|- 0.00438004, dEa = +|- 0.0275854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 *4 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,T} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02444233 1.65105724 12.63825112 +Pt 2.81144765 1.6507831 12.60328098 +Pt 5.66032393 1.65855043 12.63161443 +Pt 1.40502175 4.07197352 12.63951802 +Pt 4.22813688 4.09913789 12.60216929 +Pt 7.05585202 4.0764613 12.63367552 +Pt 2.84104587 6.55793309 12.63840752 +Pt 5.64082262 6.55282518 12.60409624 +Pt 8.48061211 6.54480225 12.56746304 +Pt -0.06189674 0.0101637 15.04363229 +Pt 2.82127401 0.01668004 14.92759722 +Pt 5.60071914 0.01643975 14.91179197 +Pt 1.37556281 2.50847108 15.04592517 +Pt 4.18957765 2.49280673 14.92756513 +Pt 6.95832537 2.53858032 15.11355211 +Pt 2.78123445 4.93706319 14.94242413 +Pt 5.60350111 4.94565172 14.92900459 +Pt 8.44647974 4.96061748 14.90649073 +O 6.31012351 1.47775947 17.77764038 +C 7.44676788 3.52677239 18.0341013 +C 7.165862 2.33097332 17.1570845 +H 8.29239471 4.10071163 17.65665784 +H 6.56243241 4.17104496 18.04693863 +H 7.64908486 3.18980058 19.05604211 +H 6.02430226 0.78350834 17.13787301 +C 0.88800047 1.12696899 16.39314041 +H 1.4381279 0.81383882 17.28611055 +H -0.19152075 1.73205077 17.02433552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 314, +label = "[Pt]=CCC#[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46367e-05,'m^2/(molecule*s)'), n=-0.331385, Ea=(168.3,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03335, dn = +|- 0.00422707, dEa = +|- 0.026622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03565651 1.65533393 12.62783489 +Pt 2.81820053 1.63164865 12.5787971 +Pt 5.68233613 1.65462412 12.61428933 +Pt 1.45824855 4.11126139 12.60420553 +Pt 4.27446248 4.07243941 12.65696015 +Pt 7.09421464 4.09205971 12.63570306 +Pt 2.87890612 6.50563191 12.60424119 +Pt 5.69273394 6.52024553 12.68676575 +Pt 8.49884498 6.56094183 12.58381446 +Pt 0.03297389 0.0836806 14.95041613 +Pt 2.8714908 0.05486565 15.02061948 +Pt 5.76494045 -0.00776815 14.83967587 +Pt 1.36803783 2.49302329 14.8800548 +Pt 4.19884608 2.39119379 14.93945783 +Pt 7.09556463 2.49201558 15.17337097 +Pt 2.85047121 4.98566368 15.17342062 +Pt 5.84567812 5.01696722 15.13673972 +Pt 8.61252615 4.97096035 14.88227001 +C 5.09381063 3.70008595 17.27920751 +C 6.46905843 3.65383637 16.73452779 +C 4.30564881 4.05740006 16.07573781 +H 4.9423313 4.23926749 18.21892848 +H 4.59235423 2.43664444 17.40797197 +H 7.27492062 3.92052995 17.41675456 +C 3.90584693 1.40447785 16.79154298 +H 2.95373462 1.52727137 17.3091129 +H 4.54491715 0.60441769 17.16765361 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 315, +label = "ON[Pt] + N[Pt] <=> N=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.4235e-11,'m^2/(molecule*s)'), n=0.337524, Ea=(14.1296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03858, dn = +|- 0.00487656, dEa = +|- 0.0307124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0043121 1.652488 12.62395441 +Pt 2.85412866 1.64598292 12.59095022 +Pt 5.69056611 1.64692056 12.63020048 +Pt 1.43724238 4.09693218 12.59734569 +Pt 4.25468763 4.05408838 12.6628437 +Pt 7.09909967 4.08299946 12.6216621 +Pt 2.80957484 6.55523814 12.65937644 +Pt 5.64920933 6.52905197 12.55060484 +Pt 8.51740266 6.55105033 12.5928086 +Pt 0.06326108 0.00598084 14.92647521 +Pt 2.79949799 -0.0170358 14.84368162 +Pt 5.73618661 0.0143674 15.03729633 +Pt 1.50503304 2.48532664 14.91155502 +Pt 4.30529456 2.49153777 15.03937533 +Pt 7.24001607 2.55631663 15.01404097 +Pt 2.88804821 4.92976232 14.9546762 +Pt 5.70595197 4.95270458 14.92473441 +Pt 8.56836358 4.96587146 14.91710808 +O 8.1019531 1.87740293 17.84207684 +N 7.02415526 2.43853205 17.09389439 +H 6.93711341 3.37040949 17.50216525 +H 8.2898183 1.03619095 17.37627177 +N 4.9319258 1.19501412 16.52143003 +H 4.17523191 0.7584246 17.05288513 +H 5.95993553 1.78531731 17.07757475 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 316, +label = "C=C=C[Pt] + OO[Pt] <=> C=C=C=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.47091e-20,'m^2/(molecule*s)'), n=2.42231, Ea=(6.59873,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03748, dn = +|- 0.00474087, dEa = +|- 0.0298579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00206185 1.65574406 12.6033829 +Pt 2.85983966 1.63185418 12.67372682 +Pt 5.65305297 1.64694149 12.61489332 +Pt 1.39276773 4.11030036 12.61904509 +Pt 4.22968101 4.08984445 12.61185232 +Pt 7.07550901 4.09097149 12.59956634 +Pt 2.82318613 6.54918917 12.57120088 +Pt 5.65804677 6.55060844 12.61167499 +Pt 8.47562265 6.52959711 12.63820449 +Pt -0.01391107 0.0383769 14.91083434 +Pt 2.86206843 0.15867552 15.01212698 +Pt 5.67111564 0.00086879 14.89312896 +Pt 1.43362275 2.50887225 14.94552066 +Pt 4.24833663 2.53656622 15.10760693 +Pt 7.13880092 2.38951169 14.95693664 +Pt 2.7949241 4.95906836 14.91905081 +Pt 5.63386692 5.02619707 14.90726206 +Pt 8.48199558 4.87870823 15.08326314 +C 5.09189269 2.85249907 17.04972137 +C 6.30875707 3.43011012 16.49489306 +C 6.99764787 4.64177863 16.50063445 +H 5.19084027 1.85873156 17.48141012 +H 4.46995046 3.52675354 17.63766565 +H 7.03010402 5.93764962 17.14206196 +O 6.03394498 7.63734299 17.97593691 +O 7.13514976 7.08744743 17.18440297 +H 5.27252556 7.53752086 17.36057898 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 317, +label = "CC#[Pt] + O=C[Pt] <=> C$[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56682e-13,'m^2/(molecule*s)'), n=1.58244, Ea=(532.411,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06544, dn = +|- 0.00816719, dEa = +|- 0.0514367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01926254 1.61800793 12.66577317 +Pt 2.83026156 1.61651791 12.59777881 +Pt 5.69302747 1.64373373 12.65378012 +Pt 1.41368107 4.09204298 12.56512028 +Pt 4.23844595 4.07435291 12.56950565 +Pt 7.09496252 4.04535186 12.62222477 +Pt 2.84460499 6.54782082 12.623512 +Pt 5.65818115 6.53801657 12.58210618 +Pt 8.48159387 6.55658614 12.61850833 +Pt 0.05491979 -0.07366188 15.07010051 +Pt 2.84002355 -0.00133308 14.98817575 +Pt 5.68312037 -0.02010366 14.93503836 +Pt 1.41495076 2.47566577 14.86856429 +Pt 4.20979062 2.4467862 14.91167995 +Pt 7.04010931 2.45306253 15.22281508 +Pt 2.81738147 4.88951695 14.9082462 +Pt 5.64792399 4.86628912 14.83534467 +Pt 8.51305752 4.917116 14.90563093 +C 8.31692607 1.21914715 17.79731274 +C 7.14690795 2.57759054 17.03238727 +H 8.97910338 1.81244367 17.17486733 +H 7.44603955 0.65948419 17.48066339 +H 8.45779595 1.31810383 18.87061431 +O 2.07804768 -0.16224594 17.09719079 +C 0.80964125 -0.29164669 17.03144159 +H 0.34720674 -1.13702783 17.56174477 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 318, +label = "NC=[Pt] + OO[Pt] <=> NC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11683e-19,'m^2/(molecule*s)'), n=2.91973, Ea=(72.0267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06043, dn = +|- 0.00756003, dEa = +|- 0.0476129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00473753 1.62081873 12.59986862 +Pt 2.86596555 1.62073528 12.63104453 +Pt 5.66142582 1.6317894 12.62649974 +Pt 1.40935877 4.06166938 12.57385145 +Pt 4.25656018 4.06370826 12.60882595 +Pt 7.06513814 4.06722086 12.64066841 +Pt 2.83907225 6.53321593 12.57721936 +Pt 5.68209103 6.49392832 12.63235504 +Pt 8.49750703 6.52148973 12.58853705 +Pt 0.04264718 -0.06547769 14.92091785 +Pt 2.84785303 -0.03184291 14.95306022 +Pt 5.65526062 -0.03122385 14.90510247 +Pt 1.4626857 2.41160221 14.92034626 +Pt 4.228525 2.44564879 15.09526033 +Pt 7.21142089 2.35324104 14.93484834 +Pt 2.76265506 4.90774467 14.85557187 +Pt 5.63475472 4.87344574 15.09468479 +Pt 8.49669397 4.88921887 14.91231759 +N 4.1317897 4.3264863 17.5901032 +C 4.88372373 3.79858703 16.60302661 +H 3.76594438 3.72611828 18.31759482 +H 3.74808787 5.26400121 17.52847709 +H 5.88961059 2.9538844 17.04395679 +O 7.85310646 2.9867144 17.96545046 +O 6.87438467 2.28188918 17.10258285 +H 8.20335775 2.21921723 18.45107204 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 319, +label = "[Pt]CCC[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.033e-05,'m^2/(molecule*s)'), n=-0.451653, Ea=(165.766,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02196, dn = +|- 0.00279864, dEa = +|- 0.0176258 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0016675 1.65217175 12.62180715 +Pt 2.86682143 1.65154865 12.62219701 +Pt 5.68689997 1.63488287 12.69068927 +Pt 1.43201232 4.09289443 12.58599144 +Pt 4.26408714 4.05345166 12.6280671 +Pt 7.08608272 4.07522558 12.6017906 +Pt 2.82813074 6.55630831 12.63553415 +Pt 5.66472634 6.54591408 12.56058745 +Pt 8.51799 6.55741722 12.60224836 +Pt 0.04862426 0.02487939 14.91810483 +Pt 2.82130176 0.01451353 14.88552503 +Pt 5.70118733 0.00036019 15.04541626 +Pt 1.45220228 2.47003568 14.91149347 +Pt 4.31184613 2.49730498 15.12987607 +Pt 7.14719742 2.51414843 15.10088103 +Pt 2.87469026 4.90511175 14.90998539 +Pt 5.69708219 4.96513372 14.89154144 +Pt 8.52458404 4.91710121 14.87044782 +C 5.7345057 3.03192412 17.75253166 +C 7.123542 2.73212124 17.17662035 +C 4.55548235 2.38907684 17.07860817 +H 5.55283258 4.12062128 17.70987727 +H 5.72987311 2.77069419 18.82493829 +H 7.82346603 3.53084966 17.42825144 +H 7.5184336 1.78984186 17.55047781 +H 3.63007684 2.36675272 17.66690661 +H 4.80334867 0.86464521 17.27274187 +N 6.27371767 -0.42923424 17.90869242 +N 5.26521362 -0.13101012 17.03177879 +H 5.93063672 -0.77732756 18.80038722 +H 7.02155182 -0.97811537 17.49601862 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 320, +label = "[Pt]CCC=[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.653e-14,'m^2/(molecule*s)'), n=1.49069, Ea=(114.694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01343, dn = +|- 0.00171839, dEa = +|- 0.0108224 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 N u0 p1 c0 {13,S} {15,S} {16,S} +13 *3 C u0 p0 c0 {12,S} {14,S} {17,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03105336 1.65973424 12.61285601 +Pt 2.83514645 1.63857996 12.64817567 +Pt 5.65045149 1.66107587 12.64263037 +Pt 1.40688792 4.10133144 12.58420359 +Pt 4.24420435 4.07286582 12.63035013 +Pt 7.07156408 4.07314855 12.64262033 +Pt 2.83042477 6.54715663 12.56353594 +Pt 5.68207817 6.56715287 12.6178526 +Pt 8.46920357 6.55030418 12.61994552 +Pt -0.01358932 0.02369377 14.89189915 +Pt 2.84516236 0.01650697 15.13774571 +Pt 5.66896859 -0.00146762 14.87111564 +Pt 1.38172559 2.48030086 14.88851544 +Pt 4.23167573 2.51731323 15.06984073 +Pt 7.05822157 2.4692053 15.15114638 +Pt 2.8100952 4.95099717 14.90628384 +Pt 5.66450599 4.96808593 14.90464011 +Pt 8.49250756 4.91289948 14.9323473 +C 5.51088139 2.75872256 17.79772908 +C 6.82133502 2.22248658 17.21918052 +C 4.24582819 2.53479155 17.02512563 +H 5.56707224 3.85918808 17.87014 +H 5.3874064 2.40141745 18.83441369 +H 7.67515238 2.72081727 17.68608744 +H 6.89574275 1.14639012 17.39763483 +H 3.34287805 2.90788652 17.51781903 +N 1.88415067 0.27968837 17.96821953 +C 3.02817337 0.12064042 17.19841096 +H 3.68709798 -0.64696701 17.61119558 +H 3.7117643 1.12670289 17.23019067 +H 1.08830314 0.72496582 17.53121828 +H 1.64619618 -0.4498929 18.62433243 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 321, +label = "[Pt]CCC=[Pt] + N[Pt] <=> [Pt]=CCC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1856e-08,'m^2/(molecule*s)'), n=0.722949, Ea=(100.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02511, dn = +|- 0.00319577, dEa = +|- 0.0201269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00479803 1.60645949 12.69128742 +Pt 2.81187983 1.6068447 12.62997741 +Pt 5.69721678 1.598706 12.65018684 +Pt 1.40916704 4.0411571 12.57675051 +Pt 4.26341572 4.03975712 12.565351 +Pt 7.07745713 4.04893825 12.57999148 +Pt 2.84042488 6.51879952 12.60790059 +Pt 5.63823526 6.52996023 12.64042744 +Pt 8.51128713 6.53764494 12.60477767 +Pt -0.05490883 -0.15201677 15.13037012 +Pt 2.84978174 -0.1351697 14.94329398 +Pt 5.67010774 -0.15319643 15.06899251 +Pt 1.47626132 2.29966468 14.9967778 +Pt 4.2657929 2.33719589 14.90688427 +Pt 7.03939446 2.40336167 15.03524379 +Pt 2.84745575 4.73982734 14.82870695 +Pt 5.65552634 4.82357674 14.90385336 +Pt 8.48370866 4.82839 14.85808417 +C 6.85867136 0.94985819 17.61835525 +C 7.13207041 2.32289856 17.05081062 +C 7.00048072 -0.19115033 16.63867696 +H 7.51930763 0.76008977 18.48366227 +H 5.83650194 0.90098927 18.03083024 +H 6.64286747 3.13935983 17.58861906 +H 8.48062238 2.48333637 17.1446932 +H 7.01121044 -1.16033004 17.14610283 +N 1.28006349 2.47271337 17.05976975 +H 1.69124811 1.68334047 17.5577641 +H 1.67791371 3.33443544 17.43253913 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 322, +label = "[Pt]CCC=[Pt] + O=CO[Pt] <=> [Pt]CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.49529e-13,'m^2/(molecule*s)'), n=1.63318, Ea=(121.136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02796, dn = +|- 0.0035532, dEa = +|- 0.022378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02806473 1.62012282 12.66232666 +Pt 2.8174155 1.63050222 12.58160171 +Pt 5.67383228 1.61504898 12.64790165 +Pt 1.40828935 4.07820581 12.586968 +Pt 4.24202306 4.07826506 12.58362295 +Pt 7.07421154 4.07220011 12.58434063 +Pt 2.82142566 6.53369507 12.6332924 +Pt 5.63666139 6.55976973 12.61541224 +Pt 8.50867838 6.56178625 12.6249569 +Pt -0.03063806 0.00932106 15.10001278 +Pt 2.81877962 0.00430832 14.93779292 +Pt 5.6710176 0.02625193 15.14082832 +Pt 1.39195097 2.41485752 14.91657674 +Pt 4.22495337 2.41166199 14.89055376 +Pt 7.04622777 2.57998723 15.07815558 +Pt 2.81466768 4.79331302 14.88353996 +Pt 5.65780948 4.93934152 14.88072377 +Pt 8.47213802 4.93673499 14.88839533 +C 7.18862218 1.21710368 17.65476541 +C 6.87407376 2.63058194 17.16362952 +C 7.09336061 0.17528384 16.57047108 +H 8.20551654 1.17475389 18.06623265 +H 6.50168931 0.93679976 18.46939932 +H 7.57332476 3.37351095 17.54255621 +H 5.84655541 2.92397804 17.38002662 +H 7.09374936 -1.15943675 17.10043917 +O 2.86542649 5.02905127 17.26712093 +O 1.63453673 3.34162487 18.12871026 +C 2.02888383 4.49155427 18.16355731 +H 1.73848863 5.20143366 18.95853809 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 323, +label = "[Pt]N=C + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.90791e-17,'m^2/(molecule*s)'), n=2.2391, Ea=(26.2757,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10048, dn = +|- 0.0123361, dEa = +|- 0.0776926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *2 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,D} {8,S} {9,vdW} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {4,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01837628 1.6502272 12.6386496 +Pt 2.85699862 1.64977152 12.59971324 +Pt 5.66367579 1.6437191 12.60549597 +Pt 1.40950316 4.10160753 12.6206488 +Pt 4.25529428 4.08107775 12.6040037 +Pt 7.09043665 4.09362356 12.5985541 +Pt 2.84317908 6.54478297 12.58409285 +Pt 5.66691129 6.51472162 12.63800083 +Pt 8.50370576 6.5293491 12.61604357 +Pt 0.03291518 0.01723912 14.93446235 +Pt 2.85531753 0.04009838 14.921853 +Pt 5.71655256 0.0249098 14.89981556 +Pt 1.46903404 2.44444017 14.92108846 +Pt 4.21655587 2.42773661 15.03759323 +Pt 7.15355048 2.45999158 14.97329784 +Pt 2.88501169 4.93208744 14.89735519 +Pt 5.705127 4.96027879 14.9685075 +Pt 8.60026445 4.95488321 14.98367917 +N 6.20802616 3.58472575 16.45937584 +C 5.04737215 2.90873118 16.9199466 +H 4.34298785 3.55329428 17.45005041 +H 5.26581488 1.97989031 17.45119846 +O 8.28403231 4.74715516 17.10570574 +H 8.15425168 5.64274608 17.45459734 +H 7.13402282 4.13414945 17.01255306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 324, +label = "[Pt]C=N + [Pt]C#N <=> N=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17902e-06,'m^2/(molecule*s)'), n=0.154112, Ea=(104.611,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01186, dn = +|- 0.00151888, dEa = +|- 0.00956585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,T} +7 *2 C u0 p0 c0 {6,T} {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *2 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01519796 1.64045995 12.63835579 +Pt 2.84848924 1.64336105 12.60571978 +Pt 5.67912754 1.63121874 12.61064784 +Pt 1.43374861 4.07685321 12.58008621 +Pt 4.2713001 4.0641504 12.64416472 +Pt 7.08578111 4.07214753 12.61292393 +Pt 2.84444444 6.52703042 12.58804297 +Pt 5.65937853 6.50040038 12.63673792 +Pt 8.49731178 6.5377005 12.57878574 +Pt 0.00217788 0.01879046 14.94420713 +Pt 2.84569988 0.01060389 14.9080655 +Pt 5.6966218 -0.05912639 14.8953903 +Pt 1.41956437 2.44365395 14.9305093 +Pt 4.24569234 2.38057026 15.01335089 +Pt 7.07660862 2.43889824 15.07835031 +Pt 2.85256887 4.88462553 14.91397404 +Pt 5.69921201 4.99249705 15.00336299 +Pt 8.55408783 4.89366647 14.87499763 +N 6.11175898 4.37153873 16.90567807 +C 6.40413301 3.07530004 16.96638794 +H 6.96435394 2.69703806 17.82084011 +H 6.46725709 5.00019023 17.62002981 +N 4.56451665 1.58584654 17.9546563 +C 4.86549415 2.14299272 16.94147543 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 325, +label = "CCO[Pt] + [Pt]N=C <=> CCON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.16202e-14,'m^2/(molecule*s)'), n=2.06817, Ea=(103.253,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01156, dn = +|- 0.00148026, dEa = +|- 0.00932264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 N u0 p1 c0 {11,D} {14,S} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00274772 1.66731669 12.66502506 +Pt 2.84127622 1.64281772 12.5714011 +Pt 5.70173663 1.65546979 12.61051865 +Pt 1.44883935 4.10122628 12.58525386 +Pt 4.28185551 4.10839906 12.59587405 +Pt 7.10506662 4.0904998 12.6228244 +Pt 2.86441351 6.56074975 12.59683338 +Pt 5.68861255 6.53517222 12.62489231 +Pt 8.51991413 6.56238478 12.58104574 +Pt 0.08105554 0.02651633 14.95405086 +Pt 2.91562361 0.0541469 14.93568056 +Pt 5.7293077 0.02275661 14.92129369 +Pt 1.52855354 2.49343031 14.93069369 +Pt 4.28603097 2.47445592 14.86686545 +Pt 7.20304646 2.4611982 15.03771016 +Pt 2.89832651 4.95055964 14.91618947 +Pt 5.72494418 4.99140552 14.96105538 +Pt 8.60172731 4.97446685 14.88468053 +O 6.21111961 4.42758678 17.17083513 +C 5.45743121 4.67742323 18.36193018 +C 4.17053682 3.87382445 18.50125382 +H 6.11804492 4.53787612 19.23007659 +H 5.24904307 5.75511123 18.31033021 +H 3.47025394 4.11758855 17.70013384 +H 4.36595744 2.79938662 18.46706232 +H 3.70061326 4.10456783 19.46176056 +N 6.96769882 2.79860361 16.97868958 +C 7.31490224 2.24775747 18.0658874 +H 7.11521121 2.70016048 19.0329769 +H 7.83574235 1.29221383 18.0112275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 326, +label = "[Pt]C=CC#[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46699e-20,'m^2/(molecule*s)'), n=2.51727, Ea=(-21.1581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01855, dn = +|- 0.00236864, dEa = +|- 0.0149176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03845539 1.60593812 12.6639146 +Pt 2.83722258 1.63110889 12.60727598 +Pt 5.65619946 1.62477188 12.60943949 +Pt 1.4253978 4.09028989 12.59529572 +Pt 4.26007353 4.07988449 12.6178718 +Pt 7.07187735 4.08116983 12.61132782 +Pt 2.84144357 6.52497551 12.6423068 +Pt 5.638436 6.52315102 12.66770229 +Pt 8.48268061 6.53873347 12.57549204 +Pt -0.03659745 0.12198905 15.12569475 +Pt 2.82337887 0.00794157 14.92271725 +Pt 5.63758259 -0.03288562 14.90710943 +Pt 1.37568023 2.45575949 14.91567987 +Pt 4.18099344 2.34968151 14.98642388 +Pt 7.02264515 2.47012569 15.06353415 +Pt 2.76299402 4.83073693 14.97058564 +Pt 5.74305618 4.98630367 15.07448945 +Pt 8.52306238 4.91517708 14.8820488 +C 4.73419649 3.28594543 16.87540298 +C 6.16883068 3.52180324 16.57339023 +C 4.15294552 4.50775092 16.34235789 +H 4.36954419 2.74722127 17.75041082 +H 6.85737278 3.77820742 17.37964722 +O 4.08423821 7.76377482 18.07987825 +C 4.12699417 7.10036881 17.10064354 +H 4.09825546 5.82831405 17.11620977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 327, +label = "ON[Pt] + [Pt] <=> N=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.706e-13,'m^2/(molecule*s)'), n=1.1503, Ea=(43.0937,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0483, dn = +|- 0.00607706, dEa = +|- 0.0382732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,S} {6,S} +4 *4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {4,S} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00015751 1.65449868 12.64489486 +Pt 2.8496528 1.62195874 12.57892296 +Pt 5.69393699 1.6479418 12.59799317 +Pt 1.43963332 4.11495549 12.60384744 +Pt 4.28272178 4.10546328 12.59388665 +Pt 7.10782157 4.10092578 12.59975994 +Pt 2.86394776 6.55648375 12.59010089 +Pt 5.69708642 6.52727054 12.67368904 +Pt 8.5166449 6.54856404 12.64244089 +Pt 0.06749298 0.03711377 14.93364677 +Pt 2.90900903 0.08051102 15.06898 +Pt 5.75760175 0.04610031 14.92407632 +Pt 1.53148355 2.48496159 14.90897055 +Pt 4.28756969 2.47679149 14.88671469 +Pt 7.22323318 2.44949317 14.98890535 +Pt 2.92714629 4.94816435 14.92065824 +Pt 5.74177374 5.01711071 15.00589355 +Pt 8.64466523 4.98133946 14.94354068 +O 7.98731482 4.49844617 17.05995902 +N 6.45050302 3.70211134 16.35114697 +H 6.02582378 3.41752449 17.23657195 +H 7.62072505 5.34458091 17.38111932 +H 7.12141234 7.58748707 16.62269705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 328, +label = "NC[Pt] + ON=[Pt] <=> NC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.83947e-16,'m^2/(molecule*s)'), n=2.54837, Ea=(110.071,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0242, dn = +|- 0.0030806, dEa = +|- 0.0194016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00147203 1.60801599 12.64442567 +Pt 2.83006995 1.63862628 12.58161271 +Pt 5.66320333 1.63504117 12.59471198 +Pt 1.40980416 4.08678592 12.57203448 +Pt 4.26039961 4.10151135 12.62836036 +Pt 7.05420305 4.1041111 12.62950092 +Pt 2.84441117 6.5503683 12.63149944 +Pt 5.64894178 6.53407289 12.65122791 +Pt 8.493831 6.53669577 12.57916314 +Pt -0.00164169 0.01550832 15.0805458 +Pt 2.85383853 0.00805095 14.89391557 +Pt 5.64205514 0.00554802 14.93766802 +Pt 1.42675445 2.48072097 14.91043746 +Pt 4.23755658 2.44179442 14.91039152 +Pt 7.06226362 2.47354118 14.91237529 +Pt 2.79791156 4.89210949 14.90461817 +Pt 5.67167502 4.88596897 15.1251188 +Pt 8.50474365 4.91257506 14.91975207 +N 4.88044484 4.07809244 17.90023525 +C 5.60203191 4.99715439 17.19444765 +H 6.57751847 5.17388169 17.65321962 +H 5.05452953 6.11618731 17.20150587 +H 5.27027085 3.61112601 18.70475254 +H 4.00170568 3.72976669 17.54396367 +O -1.05920161 -0.23162999 17.72172378 +N 0.10715309 -0.05192131 17.05334357 +H -1.80980215 -0.22358835 17.05603301 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 329, +label = "[Pt]N=O + vacantX <=> [Pt]N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.8719e-06,'m^2/(molecule*s)'), n=-0.00252336, Ea=(24.3386,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00551, dn = +|- 0.000707644, dEa = +|- 0.00445672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {4,S} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {2,S} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0181724 1.64171399 12.63753876 +Pt 2.827904 1.63327803 12.56837071 +Pt 5.67862959 1.64453351 12.61950298 +Pt 1.42253821 4.08959154 12.59530265 +Pt 4.26333662 4.09500859 12.61916097 +Pt 7.08139217 4.08734797 12.61239676 +Pt 2.83536976 6.54039245 12.59777907 +Pt 5.65944666 6.51932362 12.63655142 +Pt 8.50063233 6.5424416 12.59485081 +Pt 0.00822699 0.00439761 14.94207415 +Pt 2.8449021 0.02873534 14.91752163 +Pt 5.674228 0.00194416 14.925972 +Pt 1.44723497 2.44878961 14.91792018 +Pt 4.20973331 2.43002748 14.89871819 +Pt 7.11533879 2.42069936 15.06846669 +Pt 2.83940936 4.91183422 14.92553883 +Pt 5.65558949 4.95105607 15.06388065 +Pt 8.54595375 4.93356259 14.92501709 +O 6.71486841 3.88157596 17.62256186 +N 6.6917523 3.86546462 16.42919998 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 330, +label = "CC=C[Pt] + O[Pt] <=> O=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61988e-12,'m^2/(molecule*s)'), n=1.17797, Ea=(142.071,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05004, dn = +|- 0.00629072, dEa = +|- 0.0396188 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00135782 1.63072101 12.57635601 +Pt 2.8474577 1.62752988 12.63140342 +Pt 5.64180123 1.62742683 12.63384065 +Pt 1.42127109 4.07858558 12.57536029 +Pt 4.24298775 4.06459569 12.60206002 +Pt 7.06511284 4.07756341 12.57624777 +Pt 2.80314131 6.56392916 12.64009853 +Pt 5.68240384 6.56374257 12.64254418 +Pt 8.48889201 6.5333108 12.59620343 +Pt -0.00927213 -0.01859394 14.9395798 +Pt 2.78640796 -0.08824218 15.00045632 +Pt 5.68828508 -0.09201012 14.99804188 +Pt 1.40249176 2.40462989 14.88728236 +Pt 4.23195672 2.58690703 15.04174912 +Pt 7.07789166 2.41162721 14.89090084 +Pt 2.82256222 4.8997927 14.91276317 +Pt 5.65968904 4.89531867 14.91588819 +Pt 8.48692693 4.80096582 14.87252279 +C 2.15587097 3.0497398 18.19926136 +C 3.63940023 3.08110001 18.12488661 +C 4.48024463 2.52981222 17.19241223 +H 1.7087699 2.38067421 17.45851 +H 1.83860319 2.75075235 19.2043152 +H 1.74686865 4.05454459 18.03247578 +H 4.11983055 3.57270323 18.97411785 +H 5.53784349 2.67131921 17.40501952 +O 4.23321564 -0.00688367 16.46733042 +H 4.24991949 1.33130538 16.9099675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 331, +label = "CC(O)[Pt] + NN=[Pt] <=> CC(O)=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11975e-11,'m^2/(molecule*s)'), n=0.603836, Ea=(85.3844,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01112, dn = +|- 0.00142535, dEa = +|- 0.00897685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 N u0 p1 c0 {10,S} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02294325 1.62754107 12.65886865 +Pt 2.8280218 1.63433073 12.57816265 +Pt 5.67441887 1.64573298 12.63362186 +Pt 1.40843262 4.08822459 12.58076888 +Pt 4.24132095 4.0894141 12.59349465 +Pt 7.07319527 4.05704436 12.62925582 +Pt 2.84189952 6.5482912 12.63114743 +Pt 5.63842029 6.54844438 12.63008729 +Pt 8.48505079 6.53542727 12.56567042 +Pt -0.02636731 -0.01008276 15.06205238 +Pt 2.82906741 0.00574991 14.91172112 +Pt 5.60536776 -0.01387703 14.89382636 +Pt 1.41447745 2.46393492 14.89756383 +Pt 4.20921394 2.45105573 14.91248625 +Pt 7.03906044 2.47504023 15.15654947 +Pt 2.80090024 4.882928 14.9155939 +Pt 5.65164088 4.89117581 14.91286397 +Pt 8.48027574 4.92271767 14.90984476 +O 8.10944014 3.14569862 17.79786216 +C 5.95719284 2.21833228 18.06275617 +C 7.1711031 2.37224375 17.17566374 +H 5.34794559 3.12682162 18.00184668 +H 6.27369409 2.08209417 19.1023402 +H 5.35108476 1.37135651 17.74304034 +H 7.66459063 1.07722609 17.21287286 +H 8.80991147 3.37760644 17.14835864 +N 0.92364212 0.08104813 17.797936 +N -0.20620787 0.047178 17.09166696 +H 0.85158737 0.37414158 18.76603214 +H 1.82158052 0.19067107 17.32074091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 332, +label = "OC=[Pt] + [Pt] <=> C#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42544e-12,'m^2/(molecule*s)'), n=1.12909, Ea=(139.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01882, dn = +|- 0.00240241, dEa = +|- 0.0151303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {4,D} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01822125 1.62829042 12.62867979 +Pt 2.79633255 1.60998783 12.54842046 +Pt 5.67812308 1.64220871 12.61883247 +Pt 1.41983168 4.0918051 12.59687764 +Pt 4.24853098 4.11841589 12.60384445 +Pt 7.07728652 4.10683238 12.62048086 +Pt 2.81110253 6.5569739 12.63811526 +Pt 5.65435855 6.4971009 12.66686404 +Pt 8.50509354 6.56514649 12.60821827 +Pt 0.02185213 -0.02189075 14.95545772 +Pt 2.82166197 -0.01165707 14.93677455 +Pt 5.65773164 0.12262889 15.09447891 +Pt 1.43094294 2.46122859 14.92310473 +Pt 4.12715572 2.46206339 14.78633692 +Pt 7.21332884 2.49699736 14.98231209 +Pt 2.82642717 4.9532663 14.95558711 +Pt 5.65796777 4.80035993 15.22496989 +Pt 8.56441672 4.99958727 14.90455244 +O 5.55585431 2.38414726 17.32194058 +C 6.40433893 3.41960327 16.55704311 +H 7.02918902 3.85316048 17.33670428 +H 4.6337897 2.71306961 17.3772497 +H 5.49774653 1.41212977 16.50176897 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 333, +label = "[Pt]CCC#[Pt] + OO[Pt] <=> [Pt]=CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.30544e-14,'m^2/(molecule*s)'), n=1.74023, Ea=(103.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01684, dn = +|- 0.00215119, dEa = +|- 0.0135481 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0512274 1.66304857 12.65417007 +Pt 2.84195967 1.61512346 12.66712823 +Pt 5.67446924 1.67209638 12.67337789 +Pt 1.40516613 4.0774107 12.58838511 +Pt 4.22987834 4.07375363 12.59810975 +Pt 7.0638371 4.09792246 12.59180708 +Pt 2.82006817 6.54851992 12.5835972 +Pt 5.65313554 6.58544135 12.60319036 +Pt 8.48278372 6.57141135 12.61197591 +Pt -0.0649797 0.02712423 14.94573628 +Pt 2.78081206 -0.05858691 15.22757249 +Pt 5.67850266 0.03120612 14.92485291 +Pt 1.38960927 2.42069416 14.929788 +Pt 4.13926641 2.39239875 14.99730852 +Pt 7.10168116 2.50696475 15.17804747 +Pt 2.79655371 4.91900266 14.90577043 +Pt 5.55022076 4.93350259 14.87559733 +Pt 8.55200005 4.92408486 14.90247084 +C 7.07277923 4.6968562 17.40538852 +C 7.01643564 3.18638931 17.06763605 +C 7.04120623 5.45353654 16.09780757 +H 6.22078384 4.97712813 18.04454491 +H 7.98538505 4.93098297 17.97169934 +H 7.56499124 2.57432426 17.7895721 +H 5.58739516 2.84518252 17.21223698 +O 3.70641964 3.49120667 17.99926281 +O 4.49661096 2.53516673 17.21622874 +H 3.44739419 4.13932831 17.30317508 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 334, +label = "NC=[Pt] + O=CC#[Pt] <=> NC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.26926e-19,'m^2/(molecule*s)'), n=2.645, Ea=(75.5901,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03791, dn = +|- 0.00479343, dEa = +|- 0.0301889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00094833 1.63568617 12.62584258 +Pt 2.84114408 1.6263778 12.60510397 +Pt 5.69319655 1.64352103 12.63718103 +Pt 1.41804314 4.07702372 12.60962726 +Pt 4.25150493 4.08577897 12.59247561 +Pt 7.08468789 4.05643402 12.64233276 +Pt 2.84599082 6.54532093 12.6091857 +Pt 5.67475283 6.53536123 12.60799064 +Pt 8.47574881 6.54859337 12.61072344 +Pt -0.05187637 -0.05641094 14.97171948 +Pt 2.8974175 -0.03198643 15.06956961 +Pt 5.65537941 -0.02406872 14.91879236 +Pt 1.44043868 2.54114928 14.95782859 +Pt 4.2771504 2.46376472 14.9106395 +Pt 7.07474398 2.45403652 15.15522704 +Pt 2.84176218 4.90512431 14.92427309 +Pt 5.66870101 4.87864763 14.91831794 +Pt 8.50453819 4.92416702 14.92274705 +N 6.22222202 1.83630539 17.93220872 +C 7.2270235 2.40893318 17.20824854 +H 5.91716469 2.22584282 18.81042367 +H 5.75502249 1.00527795 17.59973252 +H 7.53929635 3.36141617 17.64200968 +O 1.51163628 1.02553503 18.55671143 +C 1.10383525 1.12302963 17.44334099 +C 1.37637009 0.85108232 16.07352901 +H -0.18785412 1.74585984 17.30693712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 335, +label = "CC=[Pt] + ON=[Pt] <=> CC=NO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62943e-11,'m^2/(molecule*s)'), n=1.05978, Ea=(150.488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01224, dn = +|- 0.00156768, dEa = +|- 0.00987318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {10,S} +3 *2 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03065502 1.5920072 12.64985283 +Pt 2.82335832 1.60241057 12.56793254 +Pt 5.68831504 1.59359418 12.66031392 +Pt 1.39930139 4.04959766 12.57970973 +Pt 4.24665714 4.04826732 12.57522279 +Pt 7.07307538 4.02461466 12.61504104 +Pt 2.82672945 6.50986991 12.6159964 +Pt 5.63288561 6.53258041 12.63731699 +Pt 8.5100792 6.53002399 12.63983016 +Pt 0.08720303 -0.14711687 15.09502846 +Pt 2.81974173 -0.07830074 14.93112021 +Pt 5.55988244 -0.14162582 15.0787264 +Pt 1.41359795 2.3589477 14.88843122 +Pt 4.20845608 2.35695933 14.88444892 +Pt 7.03993041 2.47837689 15.09838212 +Pt 2.81743651 4.74322605 14.88373847 +Pt 5.65656994 4.83749888 14.90182298 +Pt 8.47280598 4.83228559 14.92738698 +C 6.02688104 2.50033379 17.97732232 +C 7.11623079 2.37512889 16.9853608 +H 6.26086885 3.35232421 18.63398129 +H 5.03759587 2.64220368 17.54531155 +H 6.03519651 1.6139425 18.62816925 +H 8.098945 2.17661158 17.4210815 +O 11.30375504 6.33598801 17.59571326 +N 11.30632564 6.94549012 16.33827458 +H 10.43205954 5.89455949 17.66252924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 336, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62231e-19,'m^2/(molecule*s)'), n=2.60363, Ea=(8.31133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01106, dn = +|- 0.00141706, dEa = +|- 0.00892462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00691819 1.61550537 12.61849774 +Pt 2.83555198 1.63667347 12.58417039 +Pt 5.66861817 1.63493973 12.59283453 +Pt 1.41303189 4.08870659 12.56972094 +Pt 4.26216919 4.09622073 12.62516027 +Pt 7.06460667 4.10269559 12.62499942 +Pt 2.84752832 6.54774218 12.62185973 +Pt 5.6543 6.53410966 12.66193409 +Pt 8.49761254 6.53922667 12.58553595 +Pt -0.01033978 0.04243029 15.03524912 +Pt 2.86851675 0.0193123 14.9152919 +Pt 5.64991463 0.00427806 14.92296136 +Pt 1.44174175 2.48202092 14.91166573 +Pt 4.2520392 2.43953049 14.91338656 +Pt 7.08982491 2.46314173 14.90586198 +Pt 2.80487468 4.899573 14.90271185 +Pt 5.68471697 4.8792193 15.04597355 +Pt 8.52138622 4.91243765 14.9269869 +N 5.56373786 5.00592446 17.14562844 +N 4.96763333 3.8674305 17.78218422 +H 6.52696483 5.04773381 17.48190972 +H 4.93172531 6.12406386 17.2683333 +H 3.96152905 3.9259132 17.63865781 +H 5.17361264 3.8870578 18.78029123 +O 0.70708119 0.9530008 17.83037085 +N 0.06630878 -0.12087768 17.11042873 +H -0.88253897 -0.08885805 17.48860484 +H 1.50971211 1.12857881 17.29786113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 337, +label = "O=C(O)[Pt] + [Pt]C#N <=> OC(=O)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51814e-13,'m^2/(molecule*s)'), n=1.33171, Ea=(132.999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01986, dn = +|- 0.0025332, dEa = +|- 0.015954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,S} {7,S} +5 O u0 p2 c0 {6,D} +6 *2 C u0 p0 c0 {4,S} {5,D} {8,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *1 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01649258 1.64394019 12.62712521 +Pt 2.81769602 1.60206709 12.60706793 +Pt 5.67342419 1.64461863 12.58960029 +Pt 1.40934296 4.10008011 12.61489757 +Pt 4.25870604 4.10152851 12.60070452 +Pt 7.08891523 4.09858169 12.60125631 +Pt 2.84194319 6.53864903 12.58374093 +Pt 5.67265344 6.52066754 12.63776602 +Pt 8.4941371 6.53842763 12.61075272 +Pt 0.02219428 -0.01918589 14.9169753 +Pt 2.84596788 0.11771785 14.98231454 +Pt 5.71011017 0.00488215 14.88372284 +Pt 1.44339108 2.48564266 14.93520606 +Pt 4.23306172 2.46851142 14.87505574 +Pt 7.13113528 2.41554827 14.94628795 +Pt 2.85505212 4.91848985 14.93432457 +Pt 5.63968988 4.83360548 15.03790553 +Pt 8.56111431 4.89897555 14.98608388 +O 5.39251946 4.70404993 17.97079877 +O 6.674879 3.07313376 17.06228 +C 6.18379842 4.23776507 16.97495169 +H 5.29775981 3.99056838 18.62857944 +N 7.36374032 6.73064783 17.00653196 +C 7.46824509 5.57408049 16.60449189 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 338, +label = "[Pt]CCC=[Pt] + N[Pt] <=> N=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.83795e-08,'m^2/(molecule*s)'), n=0.600236, Ea=(197.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01575, dn = +|- 0.00201294, dEa = +|- 0.0126774 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *1 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *2 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 *3 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01111186 1.58702835 12.68501371 +Pt 2.82873718 1.61343609 12.59334579 +Pt 5.70175931 1.61453168 12.63998231 +Pt 1.41168166 4.08762418 12.55669983 +Pt 4.25141688 4.06668958 12.55596663 +Pt 7.09420127 4.05572991 12.59075618 +Pt 2.86378921 6.54919907 12.64710212 +Pt 5.63719055 6.54523972 12.64423701 +Pt 8.49891748 6.57837427 12.68001222 +Pt -0.00674561 -0.25456257 15.88512972 +Pt 2.78305966 -0.03062647 14.99327272 +Pt 5.74673869 -0.04470108 15.03353101 +Pt 1.4120815 2.46171016 14.84577602 +Pt 4.25997974 2.40014018 14.87082988 +Pt 7.1065353 2.45703068 15.09752628 +Pt 2.84226537 4.82572389 14.85525245 +Pt 5.67548884 4.81219322 14.84118428 +Pt 8.50776453 4.88076138 14.89162861 +C 6.42261878 1.21856437 17.75141542 +C 7.12662876 2.44964914 17.18817119 +C 6.53034803 -0.04840677 16.92395198 +H 6.80597136 1.01913183 18.76572957 +H 5.34798184 1.41485912 17.86029109 +H 8.18409462 2.4688765 17.46095035 +H 6.65428767 3.37239315 17.53118198 +H 6.1204311 -0.91963421 17.44367304 +N 1.80249504 0.02350542 16.72775667 +H 2.05913128 -0.775255 17.32320729 +H -0.62105334 -0.78862478 17.2653543 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 339, +label = "[Pt]#CCC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.64577e-13,'m^2/(molecule*s)'), n=1.25231, Ea=(22.3895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02375, dn = +|- 0.0030245, dEa = +|- 0.0190482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,T} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {8,T} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02168156 1.64328558 12.62711242 +Pt 2.86090709 1.63596067 12.6087586 +Pt 5.67856629 1.6334948 12.68920834 +Pt 1.4139733 4.07724168 12.57525498 +Pt 4.25880636 4.07708038 12.60363202 +Pt 7.07024064 4.06104003 12.64924495 +Pt 2.81587057 6.55320048 12.62036745 +Pt 5.67760361 6.51449658 12.59317466 +Pt 8.5218538 6.55346453 12.62211359 +Pt 0.03756942 -0.03244558 14.8871731 +Pt 2.82660372 -0.0130025 14.9160925 +Pt 5.64490243 -0.06372417 15.14447227 +Pt 1.44180881 2.43417534 14.8956754 +Pt 4.1894094 2.41541706 15.05559552 +Pt 7.1615422 2.37395163 15.2171626 +Pt 2.81203215 4.89547806 14.87800647 +Pt 5.66048178 4.97128967 15.03415537 +Pt 8.51658404 4.89867836 14.8889142 +C 5.96435271 3.14909947 17.57567556 +C 5.49426612 3.38078915 16.16531924 +C 7.11611131 2.23647847 17.18197359 +H 5.22959279 2.70688331 18.256351 +H 6.37447521 4.05603592 18.03836543 +O 6.07366736 -1.22860598 17.85142888 +C 5.71769303 -0.05797237 17.21265396 +H 4.76195251 0.26923838 17.62899558 +H 6.51984434 0.77074476 17.40330294 +H 6.89812145 -1.56915348 17.45952041 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 340, +label = "[Pt]C=CC=[Pt] + O=CO[Pt] <=> [Pt]C=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86539e-10,'m^2/(molecule*s)'), n=0.650704, Ea=(138.731,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03023, dn = +|- 0.00383661, dEa = +|- 0.0241629 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01359802 1.60518987 12.6554191 +Pt 2.83241509 1.62172532 12.5846857 +Pt 5.68592268 1.60316125 12.64837457 +Pt 1.41570031 4.06615726 12.58528421 +Pt 4.2546619 4.06451147 12.58304626 +Pt 7.08188996 4.06254706 12.58489384 +Pt 2.83504393 6.52023197 12.63174044 +Pt 5.64593216 6.54722097 12.61467606 +Pt 8.51678743 6.54805946 12.61438436 +Pt -0.01595891 -0.0537776 15.10764741 +Pt 2.83925548 -0.03084906 14.93223396 +Pt 5.69566236 -0.05291888 15.10981817 +Pt 1.41768246 2.37097254 14.91200698 +Pt 4.26006469 2.3697684 14.90120137 +Pt 7.08067228 2.5498591 15.04464581 +Pt 2.8419087 4.75133357 14.87871897 +Pt 5.67507899 4.91356554 14.89075838 +Pt 8.49696577 4.91307242 14.89130426 +C 7.10117302 1.1459308 17.5138788 +C 7.0878332 0.03070486 16.60840565 +C 7.08733287 2.4139863 17.01517052 +H 7.12796809 0.96088001 18.58957078 +H 7.09587847 3.3028565 17.63942992 +H 7.1071272 -1.35821017 17.19325766 +O 2.9120254 4.87836655 17.30777285 +O 1.76491253 3.11832077 18.13173655 +C 2.10308074 4.28216668 18.19863772 +H 1.78038369 4.95767681 19.00983574 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 341, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56598e-13,'m^2/(molecule*s)'), n=1.26154, Ea=(160.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01825, dn = +|- 0.00233014, dEa = +|- 0.0146751 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 *2 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02797733 1.58985833 12.62688429 +Pt 2.83088557 1.61437593 12.61096344 +Pt 5.68197462 1.57824726 12.58851671 +Pt 1.41595492 4.026433 12.61641624 +Pt 4.26843404 4.06905376 12.55967897 +Pt 7.09789967 4.06123738 12.57725885 +Pt 2.83421316 6.50641163 12.59117984 +Pt 5.67159803 6.53182501 12.64839433 +Pt 8.49244362 6.53199014 12.68331647 +Pt -0.01967378 -0.12323067 15.03694166 +Pt 2.9214763 -0.08045232 15.00481172 +Pt 5.74283117 -0.10522521 15.07236091 +Pt 1.43492119 2.31367671 15.10222046 +Pt 4.31281011 2.39993165 14.85407834 +Pt 7.10004801 2.4009796 14.87741929 +Pt 2.87193616 4.77895335 14.85824616 +Pt 5.71411717 4.81909992 14.90967949 +Pt 8.53522928 4.78901309 14.94001601 +C 7.8224688 -0.11552009 17.21087767 +C 8.48320577 1.0005092 17.82456728 +C 6.33115229 -0.09865109 17.09135298 +H 8.2493581 -1.09186842 17.44569227 +H 9.1194104 0.75925963 18.66376742 +H 7.91520082 1.92215261 17.90455102 +H 5.88392589 -0.99971165 17.51783177 +H 5.87028942 0.79936826 17.50481155 +O 2.60169138 0.69270168 17.09939837 +C 2.07672296 2.88898092 17.98454943 +C 1.85007725 1.72138645 17.02732444 +H 2.1103942 2.53150801 19.0163975 +H 3.03999053 3.34635248 17.74411112 +H 1.29843251 3.64679523 17.8747046 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 342, +label = "[Pt]CCC[Pt] + C$[Pt] <=> [Pt]CCC=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12154e-07,'m^2/(molecule*s)'), n=0.549353, Ea=(170.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0271, dn = +|- 0.00344515, dEa = +|- 0.0216975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 C u0 p0 c0 {13,Q} +13 *2 X u0 p0 c0 {12,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00241154 1.67790557 12.66183623 +Pt 2.84729104 1.65463097 12.61837504 +Pt 5.68184328 1.67105454 12.63880421 +Pt 1.4257862 4.08279877 12.62582071 +Pt 4.27483096 4.090279 12.61984614 +Pt 7.09750371 4.08059295 12.63999287 +Pt 2.84896791 6.55630118 12.55509375 +Pt 5.6885198 6.56768263 12.60199107 +Pt 8.49186635 6.54874748 12.60950653 +Pt 0.00033582 0.02863043 14.90854869 +Pt 2.8890117 -0.02944463 15.04675237 +Pt 5.72023083 0.00407385 14.87246517 +Pt 1.38851894 2.51826773 15.07518562 +Pt 4.31442634 2.58985138 15.02079418 +Pt 7.09833082 2.48953854 15.17647973 +Pt 2.84966385 5.00289195 14.90129007 +Pt 5.70874344 4.99094937 14.9050599 +Pt 8.53083257 4.93770095 14.94061174 +C 5.46518675 1.85840074 17.72106856 +C 6.81722183 2.44906593 17.24942876 +C 4.30897823 2.55861735 17.0699431 +H 5.39850529 1.94918187 18.81523026 +H 5.44053605 0.79035736 17.46944661 +H 6.9224773 3.48435843 17.58053022 +H 7.63497783 1.84657567 17.65142395 +H 3.88054009 3.45077492 17.52613917 +H 3.16437564 1.78243768 17.27354458 +C 2.83299374 1.62931886 16.07986563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 343, +label = "NC=[Pt] + ON=[Pt] <=> NC[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51181e-16,'m^2/(molecule*s)'), n=2.53653, Ea=(89.3438,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02015, dn = +|- 0.00257033, dEa = +|- 0.0161879 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0004216 1.63037409 12.62584592 +Pt 2.8420678 1.6135568 12.60988699 +Pt 5.69558374 1.63831352 12.62902834 +Pt 1.42177524 4.0739555 12.60033177 +Pt 4.25936284 4.07892342 12.58708341 +Pt 7.08838448 4.05294322 12.64244305 +Pt 2.84431632 6.53372393 12.59923078 +Pt 5.68511361 6.537124 12.6108471 +Pt 8.47245981 6.54627167 12.61934061 +Pt -0.06063445 -0.09240567 14.92384216 +Pt 2.93522446 -0.05749395 15.14946046 +Pt 5.66249548 -0.03356825 14.91166942 +Pt 1.46212252 2.54592225 14.92108472 +Pt 4.2940772 2.44642297 14.90450611 +Pt 7.08829902 2.45572175 15.16436721 +Pt 2.85417661 4.8853614 14.91025675 +Pt 5.68156542 4.87348225 14.9153993 +Pt 8.51682951 4.91679929 14.92337994 +N 6.24128116 1.80525824 17.94378173 +C 7.19487079 2.43494641 17.22344914 +H 5.79321299 2.23501068 18.74182883 +H 5.85370533 0.9283302 17.61830243 +H 7.46365259 3.39027696 17.68086124 +O 0.98358384 1.0689561 17.34519017 +N 1.30794969 0.878078 16.07388037 +H -0.03273926 1.65017752 17.27754391 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 344, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9365e-17,'m^2/(molecule*s)'), n=1.66518, Ea=(165.554,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02652, dn = +|- 0.00337247, dEa = +|- 0.0212397 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01495918 1.62287436 12.60821769 +Pt 2.84590519 1.64176876 12.58229918 +Pt 5.67590046 1.6392916 12.59407189 +Pt 1.42784238 4.08947268 12.5734151 +Pt 4.28032129 4.10165638 12.63866911 +Pt 7.06415263 4.10355671 12.64436227 +Pt 2.8578563 6.54795756 12.61397205 +Pt 5.66536633 6.52706158 12.65781924 +Pt 8.50670076 6.54248489 12.58240211 +Pt -0.00414871 0.02990387 15.06475504 +Pt 2.85752334 0.02622815 14.89646978 +Pt 5.67596147 0.00866883 14.90871762 +Pt 1.43922468 2.46207815 14.91185329 +Pt 4.26196277 2.45203303 14.92103762 +Pt 7.10958371 2.44613502 14.91761501 +Pt 2.83823484 4.90229319 14.90207991 +Pt 5.6949414 4.92682201 15.18258407 +Pt 8.53800124 4.90931784 14.89703583 +C 6.80669529 5.09902154 18.04841275 +C 6.47449502 5.505548 19.49354816 +C 5.61484568 4.98436634 17.14293098 +H 7.56341635 5.76342849 17.62143264 +H 7.26174319 4.09310102 18.04308197 +H 6.14184237 6.54317559 19.54223282 +H 7.36472118 5.40685722 20.1180398 +H 5.69228333 4.87059002 19.91712902 +H 4.74431302 4.48370165 17.57827545 +H 4.9669625 6.35118975 17.23845105 +O -1.19113072 -0.53120235 17.87107719 +O 0.5304609 0.99245589 17.9285936 +C 0.0349242 -0.03054965 17.48399786 +H -1.64401172 0.17927639 18.36040895 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 345, +label = "C=C(O)[Pt] + N#[Pt] <=> C=C=[Pt] + ON=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.39697e-13,'m^2/(molecule*s)'), n=1.51643, Ea=(217.204,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06691, dn = +|- 0.00834461, dEa = +|- 0.0525541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00817881 1.65254239 12.63663079 +Pt 2.84851756 1.65115619 12.57693755 +Pt 5.68411257 1.64349687 12.60736033 +Pt 1.42078469 4.11222046 12.62401706 +Pt 4.26988788 4.08915946 12.63651353 +Pt 7.09487565 4.08760999 12.62897319 +Pt 2.83732844 6.55166427 12.61309024 +Pt 5.66895424 6.51727205 12.59453671 +Pt 8.52681597 6.53438235 12.62876223 +Pt 0.07640964 -0.00470368 14.91641953 +Pt 2.82982834 0.02209631 14.87341794 +Pt 5.73561188 -0.02179414 15.00850304 +Pt 1.47907249 2.44959913 14.89452211 +Pt 4.23152371 2.4645411 14.99833863 +Pt 7.1805388 2.47428042 15.15135582 +Pt 2.89926582 4.91810587 14.92786953 +Pt 5.68696452 4.94999429 15.0831811 +Pt 8.6298107 4.94481898 15.03454185 +O 6.00583244 2.7437206 17.92998492 +C 8.01014011 4.720466 17.13040566 +C 7.02212338 4.16587192 16.28863062 +H 8.66406371 4.04921808 17.67795123 +H 7.82649667 5.68724488 17.59058481 +H 5.10067217 3.07430728 18.07171208 +N 5.59531365 1.61879637 16.1043501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 346, +label = "CC(O)[Pt] + O=C[Pt] <=> CC(O)=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.27461e-16,'m^2/(molecule*s)'), n=1.42103, Ea=(106.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01576, dn = +|- 0.00201416, dEa = +|- 0.0126851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02464752 1.64680545 12.64036332 +Pt 2.82802471 1.63362888 12.57974467 +Pt 5.67660566 1.63272439 12.65362098 +Pt 1.41131843 4.08952086 12.59587024 +Pt 4.24377023 4.08783951 12.58395949 +Pt 7.07658873 4.06136957 12.63678504 +Pt 2.81478169 6.55039579 12.61671513 +Pt 5.65963818 6.54154274 12.57419233 +Pt 8.50293882 6.54592482 12.61076766 +Pt 0.01563238 -0.00170738 14.90952661 +Pt 2.83134127 0.00370897 14.91621737 +Pt 5.66332272 -0.0174765 15.0778018 +Pt 1.43126446 2.45255086 14.91321626 +Pt 4.23242949 2.44657744 14.89603624 +Pt 7.0658856 2.48617748 15.17162185 +Pt 2.8320626 4.90223908 14.91157183 +Pt 5.65386906 4.93108958 14.89604843 +Pt 8.49923804 4.9190071 14.92160048 +O 8.16484841 2.05904782 17.82876994 +C 6.180531 3.30791652 18.04193162 +C 7.0487183 2.42391031 17.18074366 +H 5.15056541 3.31747942 17.68831256 +H 6.56839225 4.33117941 17.99150551 +H 6.22466533 2.96884971 19.08111412 +H 6.23027312 1.17840799 17.23309636 +H 8.77287805 1.59596795 17.21306169 +O 6.49949797 -0.79911511 17.81684834 +C 5.76373009 0.05039762 17.31213915 +H 4.68908628 0.14836904 17.55771347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 347, +label = "N#[Pt] + vacantX <=> N#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80783e-06,'m^2/(molecule*s)'), n=0.0184685, Ea=(75.5296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0043, dn = +|- 0.000552852, dEa = +|- 0.00348185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,T} +2 *1 X u0 p0 c0 {1,T} +3 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {3,T} +2 *1 X u0 p0 c0 +3 *3 X u0 p0 c0 {1,T} + +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00092113 1.66219682 12.6330487 +Pt 2.86071018 1.66112889 12.63058856 +Pt 5.67783508 1.65446013 12.62118566 +Pt 1.42997528 4.09781133 12.59235866 +Pt 4.26457654 4.08828193 12.62136256 +Pt 7.0917118 4.08763522 12.62326676 +Pt 2.84602848 6.55342167 12.59350927 +Pt 5.67658141 6.55332537 12.57671091 +Pt 8.50756906 6.55253797 12.59310601 +Pt 0.04838712 0.00984125 14.92242815 +Pt 2.84387778 0.00887074 14.92097189 +Pt 5.69321915 -0.01985632 14.92995609 +Pt 1.44740126 2.47508378 14.92720024 +Pt 4.20138384 2.47165877 15.06878064 +Pt 7.19095669 2.47268126 15.07653733 +Pt 2.84592979 4.93996311 14.91954657 +Pt 5.69298397 4.99350666 14.93350915 +Pt 8.54150509 4.94033945 14.91952495 +N 5.69381566 2.4408187 16.21791395 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 348, +label = "CN[Pt] + [Pt]N=C <=> CN=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.51236e-08,'m^2/(molecule*s)'), n=0.510622, Ea=(80.7284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00931, dn = +|- 0.00119424, dEa = +|- 0.00752131 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01833944 1.64387349 12.6496801 +Pt 2.80211999 1.61916171 12.54211175 +Pt 5.67655443 1.66609856 12.60232438 +Pt 1.43259045 4.09781363 12.58740007 +Pt 4.2448511 4.13703239 12.58437152 +Pt 7.08866811 4.12169207 12.60333873 +Pt 2.79110151 6.58911866 12.69662299 +Pt 5.64964597 6.4968101 12.66443236 +Pt 8.51807124 6.58272449 12.61147251 +Pt 0.08116316 -0.00806192 14.97287351 +Pt 2.84178137 0.0097016 14.90635032 +Pt 5.73449396 0.12740623 15.11950066 +Pt 1.4744022 2.48048238 14.93339698 +Pt 4.14924321 2.49211681 14.76538686 +Pt 7.27083936 2.53096665 14.94275511 +Pt 2.87067098 4.95299389 14.96044807 +Pt 5.69779357 4.8393515 15.17284029 +Pt 8.60375063 5.00988291 14.8773754 +N 6.31181371 3.3591449 16.56528508 +C 7.07599533 3.88305677 17.70631992 +H 7.89421498 4.5434524 17.40137373 +H 6.39998834 4.4412687 18.36443795 +H 7.50167952 3.04008825 18.26563533 +H 5.73753767 2.22223037 16.90309894 +N 5.44828342 0.96990025 16.96946183 +C 4.99749185 0.40848212 18.01923826 +H 4.85613568 1.0019252 18.92610971 +H 4.73956056 -0.64856384 18.05413529 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 349, +label = "[Pt]CCC#[Pt] + CCO[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1056e-12,'m^2/(molecule*s)'), n=0.729558, Ea=(83.8904,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02179, dn = +|- 0.00277721, dEa = +|- 0.0174908 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04581317 1.65704792 12.64002061 +Pt 2.85794099 1.61704532 12.67926016 +Pt 5.67657139 1.67389384 12.67583645 +Pt 1.40880074 4.07754091 12.58148581 +Pt 4.23583076 4.07043108 12.60588247 +Pt 7.06908147 4.0951701 12.59582796 +Pt 2.82275819 6.54701229 12.57842141 +Pt 5.66049119 6.58017776 12.60385821 +Pt 8.4861135 6.57045687 12.61032408 +Pt -0.06041051 0.02882866 14.93950093 +Pt 2.78649536 -0.06145343 15.21147072 +Pt 5.68441787 0.03521185 14.91704018 +Pt 1.38703603 2.41875333 14.90582834 +Pt 4.14223103 2.39846355 15.04355542 +Pt 7.10580429 2.5177956 15.1669432 +Pt 2.80171702 4.92276616 14.89109235 +Pt 5.55451221 4.92908686 14.88812803 +Pt 8.55861741 4.92438458 14.90250996 +C 7.09207641 4.70656794 17.41287959 +C 7.02811766 3.18594942 17.08673499 +C 7.05103887 5.45575589 16.10041013 +H 6.24617256 5.00341095 18.05161153 +H 8.01030884 4.95117511 17.96667373 +H 7.67763744 2.60582907 17.75062976 +H 5.65023923 2.76433671 17.21164392 +O 4.54058248 2.44655815 17.21513439 +C 3.72993774 3.15107558 18.18750224 +C 2.44298743 2.39557555 18.47213029 +H 4.33728077 3.21409375 19.09863543 +H 3.52066488 4.16829957 17.83340481 +H 1.81322278 2.35860541 17.57875087 +H 2.65340125 1.37118089 18.78893797 +H 1.88803794 2.90446912 19.26585932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 350, +label = "C=CC#[Pt] + NC=[Pt] <=> NC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81373e-16,'m^2/(molecule*s)'), n=2.86931, Ea=(177.728,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05308, dn = +|- 0.00666308, dEa = +|- 0.0419639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01302372 1.6333911 12.62352368 +Pt 2.83354311 1.59077221 12.62841971 +Pt 5.67851136 1.6345215 12.62549658 +Pt 1.42054916 4.07969851 12.59635874 +Pt 4.24607322 4.0806254 12.59688568 +Pt 7.08100304 4.07607807 12.60129993 +Pt 2.83262493 6.53073143 12.58938532 +Pt 5.67341767 6.53762218 12.64306122 +Pt 8.48876637 6.53791702 12.64069746 +Pt -0.01050037 -0.00550919 14.92601215 +Pt 2.83514403 0.02351013 15.16262842 +Pt 5.68169381 -0.004066 14.92660969 +Pt 1.44312934 2.43325092 14.91975219 +Pt 4.22929773 2.43759217 14.92421403 +Pt 7.08213306 2.41150224 15.09390356 +Pt 2.83786225 4.89284835 14.92942347 +Pt 5.61956457 4.88824352 14.96059757 +Pt 8.5560908 4.89288053 14.95547714 +C 7.09046693 4.53106964 17.49403546 +C 7.06640169 4.09632515 18.75000937 +C 7.10054537 4.16913474 16.16697828 +H 7.05892631 6.01013114 17.35520556 +H 7.03057744 3.0326336 18.97467288 +H 7.0616964 4.78152141 19.59096312 +N 1.95251929 0.54913176 17.98440431 +C 2.91411227 -0.10395519 17.25771032 +H 2.20273755 1.33336094 18.56954433 +H 0.99690287 0.53605536 17.65258918 +H 3.91340478 0.13038336 17.63238796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 351, +label = "N[Pt] + N[Pt] <=> N=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.36697e-07,'m^2/(molecule*s)'), n=0.47336, Ea=(70.2192,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01429, dn = +|- 0.00182862, dEa = +|- 0.0115166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0264391 1.67710406 12.62451057 +Pt 2.83372148 1.59380693 12.66029188 +Pt 5.69199935 1.67998228 12.67073333 +Pt 1.44120076 4.07356873 12.54995266 +Pt 4.25725388 4.0968175 12.63586209 +Pt 7.06227233 4.11641089 12.60147551 +Pt 2.81906302 6.55408577 12.59213451 +Pt 5.65007944 6.57574745 12.60256757 +Pt 8.49608911 6.58669495 12.58461336 +Pt -0.09962316 0.10411072 14.9033913 +Pt 2.80103098 -0.03525312 15.15107016 +Pt 5.63021452 0.06165216 14.95112703 +Pt 1.3967037 2.47570155 14.92554321 +Pt 4.16631296 2.45614094 14.949248 +Pt 7.02438643 2.58547807 15.09349419 +Pt 2.77101669 4.94657266 14.93562323 +Pt 5.47091832 4.97594646 14.91681408 +Pt 8.58547399 4.94800997 14.77521058 +N 7.11107815 3.35382177 17.06142445 +H 6.3538038 2.92572224 17.59414382 +H 7.98739895 3.0732658 17.4985996 +N 6.45693641 5.79875318 16.5193642 +H 5.81595614 6.25724966 17.17349352 +H 6.91708905 4.69152778 16.93709068 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 352, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.584e-08,'m^2/(molecule*s)'), n=0.459587, Ea=(143.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03604, dn = +|- 0.00456155, dEa = +|- 0.0287285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0324399 1.61551751 12.57988791 +Pt 2.8196999 1.67045587 12.5879576 +Pt 5.63300299 1.61850801 12.54574129 +Pt 1.41942008 4.1205271 12.67549963 +Pt 4.28672916 4.12000038 12.6692096 +Pt 7.07978612 4.11258079 12.59899634 +Pt 2.86197679 6.55129763 12.63922822 +Pt 5.64346304 6.52884696 12.69143368 +Pt 8.49610383 6.5269725 12.59913414 +Pt 0.02517795 -0.02233366 15.22245247 +Pt 2.86170749 0.04466682 14.86753567 +Pt 5.65689076 -0.03017446 14.9149348 +Pt 1.44707267 2.46886312 15.03499686 +Pt 4.23847507 2.44847329 14.9228766 +Pt 7.02717708 2.36780496 14.75371794 +Pt 2.89186838 4.92065556 14.97214437 +Pt 5.73335958 4.85200656 15.22341123 +Pt 8.52114762 4.92865571 15.04197084 +N 7.25949356 4.6784842 16.65271071 +C 7.2755621 5.64582099 17.75456231 +H 8.21210563 5.51878525 18.3120699 +H 7.20136255 6.68744887 17.42462781 +H 6.43469394 5.42947298 18.42446651 +N 8.06964792 2.28459982 17.34601473 +C 8.43211104 1.7503105 16.19331143 +H 7.62558882 1.68699324 18.03829392 +H 7.63568852 3.41132734 17.15877907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 353, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.51431e-06,'m^2/(molecule*s)'), n=-0.363854, Ea=(115.936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199865, dEa = +|- 0.0125875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06163108 1.64398714 12.70410684 +Pt 2.79383333 1.66420436 12.57289881 +Pt 5.65814388 1.65298238 12.61276379 +Pt 1.42911021 4.13378354 12.62530279 +Pt 4.22900739 4.13047776 12.59305597 +Pt 7.07527493 4.10564527 12.6261086 +Pt 2.84620142 6.54568872 12.70276487 +Pt 5.61706509 6.59733234 12.62230012 +Pt 8.47762152 6.56696148 12.57208308 +Pt -0.07865767 0.14758754 15.25385644 +Pt 2.8146603 0.0608049 14.89324063 +Pt 5.62642795 0.00940742 14.89938921 +Pt 1.37011683 2.52168332 14.90178438 +Pt 4.19528436 2.45020264 14.87712306 +Pt 7.00474376 2.60612909 15.11145292 +Pt 2.84558395 4.92235627 15.28669015 +Pt 5.66677921 5.04546837 14.92786013 +Pt 8.53972265 4.99219881 14.92340826 +C 5.12643163 3.58595966 17.4205515 +C 6.55982427 3.14560772 17.01631037 +C 4.44238286 3.9867465 16.1280617 +H 4.57141693 2.77051299 17.90561269 +H 5.16744907 4.42921471 18.12335767 +H 7.33275148 3.77196874 17.47541603 +O 9.51749179 0.23083905 17.86865986 +C 7.1664917 0.61689552 17.95651359 +C 8.34428564 0.28576835 17.20310133 +H 6.24398479 0.16756262 17.59095188 +H 7.26870851 0.57931646 19.04592068 +H 6.89509538 1.83335137 17.59086819 +H 9.36584914 0.34881522 18.82543132 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 354, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57106e-12,'m^2/(molecule*s)'), n=1.32825, Ea=(35.9616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00422, dn = +|- 0.000542359, dEa = +|- 0.00341576 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 *2 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 *4 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *3 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01888024 1.68788221 12.71311809 +Pt 2.78232208 1.65067449 12.57768634 +Pt 5.67927164 1.64654363 12.60942671 +Pt 1.42662174 4.0959171 12.62290638 +Pt 4.2542698 4.09071178 12.62015606 +Pt 7.08044689 4.08619097 12.62312224 +Pt 2.85329553 6.49852142 12.66551345 +Pt 5.63889909 6.54096527 12.62463318 +Pt 8.4907583 6.57211243 12.57062544 +Pt -0.00593747 0.11973918 14.97931587 +Pt 2.79186603 0.04845694 14.89754045 +Pt 5.72721867 -0.00412414 14.91395758 +Pt 1.3078768 2.56275849 15.12421704 +Pt 4.29831974 2.34654792 14.83427205 +Pt 7.00040883 2.57327354 15.30110912 +Pt 2.91143624 4.98130917 15.12276896 +Pt 5.75991124 5.02618029 14.99931021 +Pt 8.52576811 5.01774074 14.86038254 +C 4.83486997 3.68868969 17.47101615 +C 6.12320755 3.91020592 16.67150734 +C 3.66843926 3.35342494 16.56114367 +H 4.97527047 2.87311648 18.19886878 +H 4.62228788 4.60007642 18.04454148 +H 6.93085955 4.27458302 17.31090141 +C 1.54599493 3.92032431 17.88760405 +C 1.14855614 5.13700112 18.2862055 +C 2.27634016 3.57353211 16.65881713 +H 1.32708931 3.05518743 18.51461342 +H 0.61702628 5.25928481 19.22305472 +H 1.34578985 6.02498034 17.69690445 +H 3.83939503 1.93201152 16.36480158 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 355, +label = "CC(C)[Pt] + N#[Pt] <=> CC(C)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91119e-11,'m^2/(molecule*s)'), n=0.795125, Ea=(143.024,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03946, dn = +|- 0.00498633, dEa = +|- 0.0314038 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,T} +13 *2 X u0 p0 c0 {12,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00506394 1.65639611 12.62337086 +Pt 2.83631303 1.64621256 12.60192002 +Pt 5.68712451 1.66444349 12.63233604 +Pt 1.42018642 4.07607823 12.63012024 +Pt 4.24065384 4.10304022 12.58817173 +Pt 7.07142874 4.07350609 12.63057126 +Pt 2.85883566 6.56629883 12.63637907 +Pt 5.66513415 6.55486669 12.60083556 +Pt 8.49148116 6.5541272 12.57530447 +Pt -0.06984297 0.03107756 15.00191922 +Pt 2.83424786 0.02651238 14.96323435 +Pt 5.60487248 0.03281605 14.9056969 +Pt 1.39310072 2.53529063 14.99410757 +Pt 4.22261678 2.50290864 14.91311854 +Pt 6.98718648 2.53892078 15.17210205 +Pt 2.79922061 4.94844071 14.92318703 +Pt 5.62157342 4.94500669 14.91109786 +Pt 8.45783305 4.97545467 14.89399023 +C 7.78161757 3.61100405 17.90951275 +C 6.50327738 1.42551411 17.97681577 +C 7.34374275 2.37530621 17.16116489 +H 8.10291756 3.35082238 18.9259394 +H 6.92430519 4.29567441 17.98513397 +H 8.58885795 4.15280067 17.4071369 +H 6.3774946 0.44709978 17.5110282 +H 6.93936306 1.29880053 18.97540001 +H 5.50089335 1.85951418 18.10275878 +H 8.55600414 1.64528078 17.00048169 +N 0.93344544 1.12703648 16.33506612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 356, +label = "CC(=O)[Pt] + O[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66675e-19,'m^2/(molecule*s)'), n=1.92167, Ea=(27.776,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02773, dn = +|- 0.00352423, dEa = +|- 0.0221955 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02697809 1.63868354 12.64281617 +Pt 2.822024 1.63959566 12.64305801 +Pt 5.64400258 1.67643233 12.60091888 +Pt 1.4010506 4.0998707 12.55693674 +Pt 4.24850475 4.12785705 12.62251465 +Pt 7.04577252 4.12582078 12.61195811 +Pt 2.81386897 6.57246744 12.59553227 +Pt 5.64363125 6.56665899 12.60159738 +Pt 8.47642904 6.57150855 12.58645924 +Pt -0.08040236 0.13927676 14.96029784 +Pt 2.81958404 0.1270803 14.95853513 +Pt 5.61532775 0.09537187 14.90489795 +Pt 1.37724516 2.57142238 14.92705823 +Pt 4.22195433 2.57003121 14.94502177 +Pt 7.0182069 2.5768389 14.94080858 +Pt 2.77030776 4.96394653 14.88930044 +Pt 5.61915798 5.04178616 15.07036797 +Pt 8.48658812 4.96570517 14.8762639 +O 6.79984938 6.68349456 17.03017226 +C 5.59365278 4.90670497 18.124081 +C 5.86285665 5.84427793 16.96633106 +H 4.65325505 4.37344209 17.99538448 +H 6.40460085 4.17455439 18.15819063 +H 5.58657922 5.48092443 19.05330673 +O 4.34486873 6.99163907 17.02462951 +H 3.54871241 6.46221973 17.21222901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 357, +label = "[Pt]CCC#[Pt] + O=C(O)[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.36079e-13,'m^2/(molecule*s)'), n=1.72876, Ea=(202.759,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0242, dn = +|- 0.0030812, dEa = +|- 0.0194053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04315422 1.66865922 12.6705487 +Pt 2.841199 1.60720356 12.66182518 +Pt 5.6722258 1.66612531 12.67390212 +Pt 1.40970323 4.07632142 12.59310766 +Pt 4.23448088 4.06434417 12.60105434 +Pt 7.07028672 4.09423447 12.59485843 +Pt 2.82516935 6.54439735 12.59194546 +Pt 5.65557023 6.58066312 12.60257965 +Pt 8.48782833 6.56726191 12.61592387 +Pt -0.0445859 0.04216077 14.93926829 +Pt 2.81382429 -0.03379615 15.23188094 +Pt 5.68898662 0.04966652 14.92923714 +Pt 1.45308361 2.42363393 14.93947341 +Pt 4.19840204 2.43232739 15.07877113 +Pt 7.08477825 2.52684314 15.19004451 +Pt 2.81992698 4.91415225 14.90031653 +Pt 5.56291122 4.94105972 14.87688829 +Pt 8.57048381 4.92734549 14.91520819 +C 7.02548536 4.69824633 17.39871509 +C 6.98116438 3.19516936 17.05624134 +C 7.05329318 5.47485815 16.09552346 +H 6.16631387 4.98780259 18.02059715 +H 7.9281887 4.89753723 17.99444137 +H 7.36670785 2.5288696 17.83423418 +H 5.55751906 2.82514274 17.22313164 +O 3.7955213 3.63236127 18.02243039 +O 4.26189785 1.38675161 18.09459723 +C 4.44362559 2.49143511 17.62484371 +H 3.10449963 3.35944867 18.65468709 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 358, +label = "[Pt]=CCC=[Pt] + [Pt]N=O <=> [Pt]=CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47188e-07,'m^2/(molecule*s)'), n=0.435668, Ea=(140.399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0102, dn = +|- 0.00130751, dEa = +|- 0.00823467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {11,D} +6 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +12 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *4 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04413523 1.62554489 12.59857181 +Pt 2.88790413 1.65522897 12.65708414 +Pt 5.6521046 1.60648695 12.60275573 +Pt 1.3834835 4.10141182 12.65432544 +Pt 4.24632396 4.05311663 12.60465323 +Pt 7.07818255 4.1307221 12.56429153 +Pt 2.85356205 6.53263155 12.62552213 +Pt 5.6538916 6.58882094 12.61650386 +Pt 8.510165 6.52548365 12.68646111 +Pt -0.05408776 0.05032333 15.19892368 +Pt 2.83388088 0.0318042 14.95582988 +Pt 5.684944 -0.15315962 15.02764214 +Pt 1.5182485 2.42253861 14.95400768 +Pt 4.4391968 2.42834512 15.33813264 +Pt 7.16023546 2.47601142 14.75134379 +Pt 2.87648158 4.79019923 14.90304696 +Pt 5.60444034 5.01667721 14.83548193 +Pt 8.48162486 4.8668308 15.15478799 +C 6.56641249 1.37612325 17.41189616 +C 6.1403362 2.454913 16.44071958 +C 6.91233918 0.10065047 16.63451224 +H 7.43847339 1.71096025 17.99633983 +H 5.76780768 1.1533467 18.13494462 +H 6.87316834 3.80834774 16.99851962 +H 7.01512228 -0.77163078 17.2875674 +O 8.48692062 4.466109 18.05579099 +N 7.81333458 4.5099081 17.04620634 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 359, +label = "NC#[Pt] + C=[Pt] <=> C#[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46864e-08,'m^2/(molecule*s)'), n=0.563571, Ea=(212.012,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01551, dn = +|- 0.00198231, dEa = +|- 0.0124846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,T} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01098833 1.61472184 12.64012653 +Pt 2.82316067 1.61067367 12.60242853 +Pt 5.67520743 1.62185901 12.62698766 +Pt 1.42475801 4.03711936 12.63570851 +Pt 4.24478983 4.06455682 12.59848719 +Pt 7.07704004 4.03957109 12.63225005 +Pt 2.85629614 6.51452561 12.63198074 +Pt 5.65880528 6.51390819 12.60198206 +Pt 8.50106009 6.50574324 12.57298386 +Pt 0.00513884 -0.07077125 15.03002422 +Pt 2.88740437 -0.08614141 14.91034592 +Pt 5.64665573 -0.08282897 14.91278649 +Pt 1.43098881 2.40459782 15.03221171 +Pt 4.20324574 2.41156753 14.92295457 +Pt 6.95624991 2.44480928 15.06285391 +Pt 2.82565898 4.85627233 14.94668285 +Pt 5.63759017 4.87706511 14.92334521 +Pt 8.5027328 4.8635344 14.92715772 +N 6.22047037 2.06238153 17.89678032 +C 7.12384574 2.16732122 16.95477038 +H 5.22455751 2.15162765 17.68376851 +H 6.4746199 1.84201425 18.85195797 +C 0.95856887 1.02529393 16.44691885 +H 1.68213161 0.59140581 17.15108724 +H -0.00679227 1.59718291 17.05953933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 360, +label = "O=C[Pt] + O=C=C=[Pt] <=> O=C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.68325e-14,'m^2/(molecule*s)'), n=1.76036, Ea=(73.8764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03381, dn = +|- 0.0042837, dEa = +|- 0.0269786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02249038 1.6487336 12.63222078 +Pt 2.82839095 1.62365445 12.60867333 +Pt 5.67835414 1.64743827 12.63029605 +Pt 1.39996017 4.10520241 12.61775071 +Pt 4.25992084 4.10551643 12.61566833 +Pt 7.07719218 4.08032105 12.61568164 +Pt 2.82872684 6.54067335 12.59083175 +Pt 5.66747607 6.5545632 12.60936987 +Pt 8.48330997 6.55229276 12.60989553 +Pt -0.01144888 -0.01050651 14.91472437 +Pt 2.82883649 0.09746712 15.06693245 +Pt 5.66735209 -0.01254842 14.91422531 +Pt 1.43014534 2.45946077 14.92663587 +Pt 4.22214644 2.45997547 14.92435041 +Pt 7.07177042 2.36980026 15.09775632 +Pt 2.82869781 4.90391673 14.92745809 +Pt 5.59676278 4.88410006 14.95052125 +Pt 8.55398804 4.88262898 14.95695466 +O 6.99137359 2.11528798 18.06314321 +C 7.03372715 2.75702998 17.0758672 +H 7.06838247 4.04656899 17.06631048 +O 7.04570822 7.08787869 18.04260402 +C 7.0628402 6.57871607 16.96893738 +C 7.07408966 5.31214651 16.28231257 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 361, +label = "NC=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26472e-13,'m^2/(molecule*s)'), n=1.7013, Ea=(245.869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01215, dn = +|- 0.00155554, dEa = +|- 0.00979672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02483127 1.63656155 12.64928347 +Pt 2.83595508 1.62848728 12.58531916 +Pt 5.69023428 1.60805236 12.70098907 +Pt 1.42542071 4.07213584 12.57500195 +Pt 4.2542233 4.07226388 12.57700047 +Pt 7.06630275 4.05332961 12.59373496 +Pt 2.810676 6.54838344 12.65288771 +Pt 5.65889457 6.53649579 12.58048051 +Pt 8.51649488 6.56033986 12.61344303 +Pt 0.04174051 -0.03124603 14.93548509 +Pt 2.82065493 -0.0263311 14.92087485 +Pt 5.65586303 -0.11051263 15.20507424 +Pt 1.44823753 2.41785852 14.91615105 +Pt 4.24697868 2.42351918 14.91018089 +Pt 7.09828931 2.44684728 15.15083035 +Pt 2.87019029 4.84041312 14.90028867 +Pt 5.66179117 4.9007082 14.90337906 +Pt 8.49774737 4.87448685 14.825137 +N 6.79188117 1.98474352 18.01148449 +C 7.16471229 2.79477046 17.0792325 +H 6.86885715 2.26447045 18.98405284 +H 6.30919556 0.96723987 17.69217373 +H 7.55568252 3.76180914 17.3958934 +C 5.3062692 -1.39053517 17.95346492 +C 5.72085558 -0.28233604 17.06523448 +H 4.27219673 -1.16796606 18.26233447 +H 5.32357798 -2.38280578 17.49033588 +H 5.91794861 -1.39760273 18.86555038 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 362, +label = "[Pt]#CCC#[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74923e-09,'m^2/(molecule*s)'), n=-0.437126, Ea=(41.3371,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01315, dn = +|- 0.00168361, dEa = +|- 0.0106033 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *4 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00913487 1.58830529 12.64410347 +Pt 2.86020127 1.60610048 12.61269429 +Pt 5.68407691 1.61101789 12.66881961 +Pt 1.40877169 4.04228759 12.5641217 +Pt 4.2703267 4.04737627 12.59776164 +Pt 7.07486577 4.05907702 12.61609274 +Pt 2.83640188 6.52006325 12.62223318 +Pt 5.65487532 6.50788795 12.65821776 +Pt 8.5335116 6.5439581 12.63727086 +Pt -0.02606629 -0.14055849 15.11818928 +Pt 2.82443789 -0.08577474 14.94213653 +Pt 5.69888364 -0.1044084 15.14419556 +Pt 1.43724016 2.34288524 14.89588907 +Pt 4.18693551 2.30952832 15.05482301 +Pt 7.15604838 2.45301774 15.06550612 +Pt 2.8050465 4.75905344 14.84130147 +Pt 5.64850054 4.90518534 15.05926033 +Pt 8.5320525 4.87906781 14.88638938 +C 5.98540195 2.96626251 17.53637 +C 5.46240657 3.28942489 16.16217451 +C 7.27578551 2.33034254 17.04755379 +H 5.35028494 2.28646242 18.11599459 +H 6.20228931 3.85795209 18.1390931 +C 7.0135167 -1.1975268 17.71486066 +C 7.69783196 -1.09306818 18.87056206 +C 7.0673241 -0.19101952 16.65327417 +H 6.38014489 -2.06668065 17.54292752 +H 7.62634491 -1.86283254 19.62931512 +H 8.34040524 -0.2439085 19.07587747 +H 7.3081385 0.89937116 17.17112092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 363, +label = "CO[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.53794e-13,'m^2/(molecule*s)'), n=1.49022, Ea=(31.0608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02056, dn = +|- 0.00262257, dEa = +|- 0.0165169 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01435299 1.66035809 12.61749296 +Pt 2.81762122 1.65155708 12.61808318 +Pt 5.66406596 1.67253141 12.62151156 +Pt 1.40613342 4.09455929 12.61642027 +Pt 4.22798523 4.11632259 12.58903772 +Pt 7.06071262 4.09611694 12.62353724 +Pt 2.83590297 6.57057568 12.61793972 +Pt 5.65363824 6.57365497 12.6195849 +Pt 8.46147389 6.57323851 12.59323171 +Pt -0.05772492 0.03002196 15.00496952 +Pt 2.87093778 0.00829804 15.06482283 +Pt 5.61680964 0.02798373 14.90730644 +Pt 1.39350337 2.53499633 14.99431724 +Pt 4.19950354 2.52233335 14.90987828 +Pt 6.9761761 2.5427833 14.99084478 +Pt 2.79752645 4.95838518 14.93427947 +Pt 5.60496428 4.96280228 14.91262055 +Pt 8.47621916 4.97579371 14.91136899 +O 7.37227773 2.47732361 17.10128108 +C 6.36553213 2.06334057 18.03919354 +H 6.80332475 2.13113247 19.03966434 +H 5.51482111 2.7452745 17.97353115 +H 6.02501036 1.03923805 17.84976558 +O 2.64899895 0.25791305 17.99555951 +C 0.92462334 1.13009394 16.43569709 +C 2.10867769 0.49841384 16.95703974 +H -0.08748103 1.75659493 17.04709604 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 364, +label = "[Pt]CCC#[Pt] + N[Pt] <=> [Pt]=CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.2368e-08,'m^2/(molecule*s)'), n=0.756208, Ea=(114.737,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02699, dn = +|- 0.00343176, dEa = +|- 0.0216132 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04939263 1.66671641 12.642838 +Pt 2.85334296 1.62534932 12.68514141 +Pt 5.66814115 1.68420206 12.68697272 +Pt 1.40513993 4.08522305 12.58532696 +Pt 4.23323442 4.0799906 12.60009443 +Pt 7.06747668 4.10200979 12.59718884 +Pt 2.81912268 6.55595649 12.58052448 +Pt 5.65750733 6.58840917 12.60216717 +Pt 8.48417555 6.57674798 12.61408532 +Pt -0.05786209 0.04032193 14.93728245 +Pt 2.78541994 -0.05537635 15.21036117 +Pt 5.68977503 0.04382261 14.92175692 +Pt 1.39309316 2.42875561 14.91288995 +Pt 4.15268146 2.40279206 15.05542563 +Pt 7.11589471 2.52641718 15.18493432 +Pt 2.8036155 4.9310784 14.88858717 +Pt 5.55845614 4.93520347 14.87989877 +Pt 8.55962323 4.92680653 14.91259276 +C 7.05752588 4.73394133 17.42140095 +C 6.98542522 3.20451195 17.11993365 +C 7.04906621 5.46475161 16.10294552 +H 6.19657789 5.04311543 18.03461389 +H 7.9637529 4.98066717 17.99090148 +H 7.65132403 2.64122111 17.78317424 +H 5.64249485 2.8286837 17.23848014 +N 4.40139754 2.54814866 17.12792116 +H 3.78828653 3.25487359 17.53609685 +H 4.19987564 1.65690662 17.58282912 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 365, +label = "C=CC=[Pt] + NC=[Pt] <=> NC[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48526e-20,'m^2/(molecule*s)'), n=2.90798, Ea=(114.054,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04659, dn = +|- 0.00586663, dEa = +|- 0.0369479 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02654281 1.63472266 12.61122352 +Pt 2.85250919 1.64361865 12.62897819 +Pt 5.64035593 1.6440949 12.6785541 +Pt 1.42345997 4.0791115 12.57210129 +Pt 4.25999572 4.08035361 12.6225654 +Pt 7.07562717 4.08898808 12.59757302 +Pt 2.80806461 6.5615981 12.61806107 +Pt 5.6582592 6.50586383 12.61604391 +Pt 8.51424202 6.56077681 12.61887384 +Pt 0.03559801 -0.01351695 14.92875323 +Pt 2.8063323 -0.04073534 14.92194255 +Pt 5.70998664 -0.04995916 15.10154136 +Pt 1.38229113 2.43983303 14.90163347 +Pt 4.12002714 2.38316752 15.07284675 +Pt 7.15838544 2.47855912 14.97306306 +Pt 2.84402691 4.92096663 14.86944297 +Pt 5.71276736 4.91004515 15.06225954 +Pt 8.5525396 4.92343734 14.87565615 +C 5.15721663 2.71995072 16.91094874 +C 3.79906317 2.76501123 17.23822851 +C 6.26249816 3.50113212 16.56244249 +H 5.5271262 1.32251187 17.18467089 +H 3.32894252 1.90467809 17.70279665 +H 3.3107555 3.72304973 17.39791053 +H 6.95050747 3.85294084 17.33118392 +N 4.93814879 -0.63971235 17.94440912 +C 5.79551599 0.11297753 17.1705921 +H 5.31047192 -1.24952992 18.65768992 +H 4.04202208 -0.90469293 17.55945265 +H 6.81202374 0.09314898 17.57324293 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 366, +label = "CC(=O)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.96518e-16,'m^2/(molecule*s)'), n=1.44884, Ea=(198.53,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02083, dn = +|- 0.00265569, dEa = +|- 0.0167255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01968419 1.63690151 12.59653455 +Pt 2.81807332 1.64199504 12.58313986 +Pt 5.6388489 1.58761173 12.68440815 +Pt 1.41971418 4.09853362 12.59868723 +Pt 4.20063358 4.09827665 12.64016549 +Pt 7.037683 4.07468161 12.55699279 +Pt 2.80006657 6.54780755 12.66283491 +Pt 5.63568096 6.54936104 12.60133837 +Pt 8.50303062 6.55469358 12.60907409 +Pt 0.11182711 0.0061289 14.93562352 +Pt 2.83225779 0.01256903 14.88269107 +Pt 5.49260932 0.09825402 15.37376383 +Pt 1.39354121 2.47437164 14.90492982 +Pt 4.20843959 2.48262885 14.93480438 +Pt 7.04157247 2.50367142 14.9302838 +Pt 2.81053731 4.86674261 15.06452832 +Pt 5.66449896 4.88542639 14.93200905 +Pt 8.41730007 4.86688175 14.83286874 +O 6.23002194 2.2084652 18.67109225 +C 8.68699853 2.40340627 18.60613079 +C 7.3103172 1.93400385 18.27811965 +H 8.63548547 3.41299881 19.02174921 +H 9.08087102 1.71164216 19.35846681 +H 9.33072951 2.36505374 17.72515336 +C -3.129402 -1.07259042 17.2931247 +C -1.88087634 -1.26116888 16.62976738 +C -1.02565687 -0.14018912 16.49706866 +H -3.86626153 -1.86674282 17.30637099 +H -3.21222439 -0.33556335 18.08779465 +H -1.00402009 0.70484704 17.3578179 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 367, +label = "[Pt]CCC=[Pt] + N#[Pt] <=> [Pt]CCC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.62756e-08,'m^2/(molecule*s)'), n=0.631736, Ea=(181.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03304, dn = +|- 0.00418769, dEa = +|- 0.026374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 N u0 p1 c0 {12,T} +12 *2 X u0 p0 c0 {11,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01793187 1.61531939 12.65668509 +Pt 2.83929864 1.62185524 12.57489395 +Pt 5.69511817 1.60737256 12.66227124 +Pt 1.42294443 4.07349339 12.601086 +Pt 4.26689663 4.0643496 12.59373028 +Pt 7.06746203 4.07208874 12.63882766 +Pt 2.83454549 6.52168028 12.61625181 +Pt 5.66117536 6.53329166 12.62436723 +Pt 8.53424491 6.55062109 12.63451173 +Pt 0.02895883 0.06138696 15.01837891 +Pt 2.86650174 -0.01774739 14.91111164 +Pt 5.66715183 -0.07571479 15.17483724 +Pt 1.43494714 2.41202416 14.89849766 +Pt 4.25867721 2.36244501 14.89567367 +Pt 7.09581827 2.51996826 15.15914794 +Pt 2.77440737 4.75958938 14.91082361 +Pt 5.73530281 4.85850408 15.00800873 +Pt 8.50268337 4.88783158 14.92012926 +C 7.12016917 1.11067366 17.72701316 +C 7.05566761 2.56422318 17.25563232 +C 7.05734921 0.17999157 16.54701286 +H 8.04870464 0.91005494 18.27634792 +H 6.28627489 0.86403018 18.39755924 +H 7.91813861 3.15042746 17.56944642 +H 6.12826912 3.05877751 17.53918837 +H 7.68678541 -1.10641585 16.8655818 +N 4.12495021 5.60845843 16.09529907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 368, +label = "CC=[Pt] + OC#[Pt] <=> C$[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15881e-14,'m^2/(molecule*s)'), n=1.79856, Ea=(183.929,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02559, dn = +|- 0.00325545, dEa = +|- 0.0205028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} +products: +1 *4 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00520191 1.61930232 12.61506172 +Pt 2.85161557 1.60951865 12.61400298 +Pt 5.70213773 1.63795704 12.65528228 +Pt 1.40823329 4.0852099 12.59004941 +Pt 4.25000952 4.07551544 12.59494553 +Pt 7.08363767 4.04114378 12.64886561 +Pt 2.82544595 6.53052496 12.59378603 +Pt 5.68166163 6.52179265 12.6245941 +Pt 8.45871703 6.54628263 12.62313348 +Pt -0.08047993 -0.12326573 14.93820047 +Pt 2.85335773 -0.03471962 15.25038458 +Pt 5.61994251 -0.03950397 14.91681894 +Pt 1.47350486 2.54434811 14.9070634 +Pt 4.30488886 2.43835298 14.92763766 +Pt 7.1447343 2.38883036 15.20721627 +Pt 2.84082387 4.87819032 14.91496965 +Pt 5.68485957 4.82637441 14.93157322 +Pt 8.48411823 4.92171827 14.92499855 +C 6.64567121 1.5198026 18.09623386 +C 7.63513758 2.20040315 17.18803388 +H 5.71680589 2.09711985 18.06848569 +H 6.42453275 0.50279892 17.773133 +H 7.0140006 1.49760403 19.1279542 +H 7.9428487 3.17995998 17.55518044 +O 0.53880741 1.34133966 17.42426119 +C 1.22742617 0.90619357 15.93272925 +H 1.18422586 1.97358586 17.7962889 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 369, +label = "CO[Pt] + NC=[Pt] <=> NC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70698e-19,'m^2/(molecule*s)'), n=2.77966, Ea=(49.847,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04777, dn = +|- 0.00601207, dEa = +|- 0.0378639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01569858 1.64334461 12.63924368 +Pt 2.79965864 1.6520828 12.60043276 +Pt 5.66150792 1.64716359 12.61298211 +Pt 1.4110082 4.07306717 12.62401561 +Pt 4.23048194 4.09519851 12.59551657 +Pt 7.06362946 4.08797715 12.60338736 +Pt 2.85416747 6.55225317 12.64881665 +Pt 5.63880094 6.55299249 12.60438391 +Pt 8.50252364 6.53948999 12.55433445 +Pt -0.01557199 0.00105512 15.10071751 +Pt 2.88516421 -0.02892971 14.85837232 +Pt 5.63863843 -0.02226751 14.91355694 +Pt 1.39532056 2.41117197 15.07876765 +Pt 4.18253951 2.46650272 14.90839867 +Pt 6.95282057 2.51738475 14.94491495 +Pt 2.79570081 4.89543802 14.95279766 +Pt 5.60992092 4.94256781 14.91387991 +Pt 8.48897267 4.91338098 14.90556123 +O 7.2304359 2.59722256 17.11634291 +C 6.23616128 2.0471767 17.99022246 +H 6.55544297 2.20657116 19.02587903 +H 5.29026592 2.56813343 17.82041642 +H 6.08886326 0.97575629 17.80803233 +N 1.47392373 0.51520792 17.61239322 +C 0.70932309 1.05183998 16.64102142 +H 1.7588272 1.09042828 18.39531768 +H 1.95349355 -0.37286185 17.49577837 +H -0.2508232 1.91715214 17.04849504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 370, +label = "CC(O)=[Pt] + OC=[Pt] <=> OC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07842e-13,'m^2/(molecule*s)'), n=1.39881, Ea=(130.785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02666, dn = +|- 0.00339027, dEa = +|- 0.0213518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01517796 1.60108132 12.69822377 +Pt 2.842128 1.61333563 12.58674604 +Pt 5.69753304 1.62299038 12.6343682 +Pt 1.42870545 4.05671601 12.57748059 +Pt 4.2593772 4.06049979 12.58612684 +Pt 7.10259858 4.03869644 12.60911565 +Pt 2.86544664 6.51903218 12.62715881 +Pt 5.65470346 6.53706854 12.63243076 +Pt 8.5044342 6.51728066 12.56929258 +Pt 0.08259141 -0.11489003 15.14829759 +Pt 2.90434084 -0.05335824 14.9230185 +Pt 5.68977683 -0.07024336 14.88993741 +Pt 1.46734846 2.398801 14.91895147 +Pt 4.26185492 2.3943534 14.91845973 +Pt 7.12238035 2.41095362 15.1315013 +Pt 2.85680397 4.82720883 14.91710901 +Pt 5.71709955 4.83302792 14.86900604 +Pt 8.55455569 4.87422775 14.89563371 +O 7.55259213 3.58794119 17.69357258 +C 6.70871047 1.36887629 17.87844351 +C 7.06340595 2.48781169 17.08435909 +H 6.7365908 1.4834464 18.96485239 +H 5.92364385 0.71917004 17.50082662 +H 7.72643024 0.49024946 17.50177775 +H 7.4228471 3.52884445 18.65830169 +O 0.18138747 -1.50646084 17.76655068 +C 0.26512324 -0.28567432 17.16274033 +H 1.10576386 0.25300198 17.61437671 +H -0.46913408 -2.0537637 17.27526416 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 371, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.01926e-21,'m^2/(molecule*s)'), n=2.56937, Ea=(-2.53132,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03839, dn = +|- 0.00485351, dEa = +|- 0.0305673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03350881 1.61807187 12.64937304 +Pt 2.83040283 1.63361203 12.58769078 +Pt 5.66408889 1.62978972 12.5912557 +Pt 1.43517611 4.10715099 12.59469351 +Pt 4.25844934 4.09408635 12.62408082 +Pt 7.06969309 4.09876245 12.61818044 +Pt 2.85755986 6.52868233 12.67130655 +Pt 5.63003495 6.52510385 12.70220239 +Pt 8.48744374 6.54564136 12.57462104 +Pt -0.01333302 0.10779394 15.1923862 +Pt 2.84567114 0.00671091 14.91976244 +Pt 5.660992 -0.03405716 14.90135752 +Pt 1.400207 2.47184536 14.87305373 +Pt 4.21263074 2.33926495 14.92444097 +Pt 7.04098993 2.4924885 15.01510205 +Pt 2.82182254 4.84154882 15.05098837 +Pt 5.7092659 5.01159999 15.14899419 +Pt 8.54299644 4.92518702 14.89312132 +C 4.74068913 3.1703324 16.83273452 +C 6.16706042 3.47855795 16.5513777 +C 4.14943672 4.46260655 16.51127841 +H 4.4158929 2.53953466 17.66383046 +H 6.83206189 3.75831587 17.37197228 +N -0.18491696 -0.70938508 17.97022023 +C -0.04433631 0.27624682 17.16017357 +H -0.17541705 -0.54130422 18.97260888 +H -0.2158342 -1.85513259 17.41609645 +H 0.06268234 1.28356645 17.56868152 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 372, +label = "OC[Pt] + OO[Pt] <=> OC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.09119e-19,'m^2/(molecule*s)'), n=2.71744, Ea=(58.9898,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0236, dn = +|- 0.00300578, dEa = +|- 0.0189303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00479823 1.64330301 12.58009295 +Pt 2.83338877 1.62344798 12.61422201 +Pt 5.6626284 1.64622483 12.58683514 +Pt 1.42558649 4.09026512 12.57433877 +Pt 4.27364566 4.11542449 12.64391966 +Pt 7.06739305 4.10490093 12.62230252 +Pt 2.83435728 6.54422116 12.58212273 +Pt 5.67437807 6.53059943 12.64419635 +Pt 8.48993105 6.55043598 12.60365124 +Pt -0.02298154 0.02526387 14.89844045 +Pt 2.84037674 0.05718041 14.96073917 +Pt 5.67949901 0.02007116 14.903586 +Pt 1.39338979 2.4884205 14.91798217 +Pt 4.23998466 2.471304 14.91198736 +Pt 7.08245007 2.45296679 14.90900835 +Pt 2.79106327 4.9230141 14.92632737 +Pt 5.60430814 4.87972397 15.13660164 +Pt 8.50101929 4.9052235 14.89529761 +O 6.19150611 3.86518517 17.86047805 +C 5.64479166 4.8956937 17.16532485 +H 4.718973 5.18342394 17.67548935 +H 6.42029447 6.05081418 17.17587185 +H 6.98372356 3.5387339 17.38827141 +O 6.61704285 8.08830618 18.01504238 +O 7.11154927 7.03144534 17.10889218 +H 7.40687219 8.20370603 18.57407091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 373, +label = "[Pt]=CCC=[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.15249e-13,'m^2/(molecule*s)'), n=1.21453, Ea=(87.7247,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04986, dn = +|- 0.00626843, dEa = +|- 0.0394784 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01612473 1.63138165 12.62111353 +Pt 2.88098232 1.60942871 12.64466685 +Pt 5.70039577 1.60850309 12.60846077 +Pt 1.45092842 4.06505619 12.5731096 +Pt 4.30113843 4.05697825 12.64446861 +Pt 7.09308127 4.05263424 12.65380964 +Pt 2.86783002 6.50085915 12.5616127 +Pt 5.70868363 6.51377598 12.62193961 +Pt 8.47818518 6.52175527 12.64743953 +Pt 0.0654205 -0.08038106 14.87657477 +Pt 2.94251101 -0.00990652 15.15994044 +Pt 5.77006545 -0.16574112 14.85762977 +Pt 1.47885008 2.40403899 14.91281571 +Pt 4.37851168 2.38436031 15.04058345 +Pt 7.14750586 2.28329185 15.1164651 +Pt 2.91781755 4.81044417 14.92609967 +Pt 5.79973505 4.89320767 15.04759977 +Pt 8.62191158 4.79964814 14.90902932 +C 5.75404213 3.31837963 17.59812202 +C 6.34851391 4.52029023 16.91279734 +C 5.70085806 2.17669383 16.60038712 +H 4.73988496 3.52842327 17.96818154 +H 6.36138614 3.01863823 18.46451332 +H 7.40401855 4.69383499 17.17508367 +H 5.65810086 1.19556235 17.08521919 +O 2.04861781 -0.425716 17.90106428 +C 2.6504374 0.31195861 17.04662757 +H 2.99461989 1.25011184 17.49368835 +H 1.82388276 -1.41674222 17.45602921 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 374, +label = "[Pt]CCC=[Pt] + OCO[Pt] <=> [Pt]CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.97491e-12,'m^2/(molecule*s)'), n=0.577217, Ea=(47.1445,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02237, dn = +|- 0.00284996, dEa = +|- 0.017949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01838012 1.63099452 12.58023888 +Pt 2.82920741 1.60702623 12.61044622 +Pt 5.67746112 1.63737702 12.59117734 +Pt 1.39549404 4.09453766 12.6315579 +Pt 4.25757284 4.09924844 12.58252884 +Pt 7.09618219 4.11009388 12.63789763 +Pt 2.83427454 6.54803334 12.60480121 +Pt 5.69236428 6.52176168 12.64596029 +Pt 8.5110971 6.53811954 12.64016544 +Pt 0.06042503 0.00656447 14.90681546 +Pt 2.83072555 -0.02650165 15.06494548 +Pt 5.7986476 0.04876829 14.92353187 +Pt 1.42940376 2.45202313 14.94530354 +Pt 4.22265287 2.44404005 14.86564022 +Pt 7.14722786 2.46921627 14.87993685 +Pt 2.82747117 4.87999058 14.90083754 +Pt 5.58708094 4.8165671 15.05801392 +Pt 8.47966659 4.92260621 15.14586719 +C 6.6869165 5.63832716 17.63644106 +C 5.65186757 4.62853002 17.14111608 +C 7.64577693 6.10499657 16.57228096 +H 7.26705008 5.20988957 18.47101837 +H 6.18784947 6.53365212 18.03112996 +H 4.6536672 4.82652575 17.52211908 +H 5.94465215 3.59939481 17.35188721 +H 8.72070158 6.85800444 17.03995836 +O 11.17259902 6.01088164 18.15980817 +O 9.68324218 7.55982971 17.12377268 +C 10.5872671 7.30516913 18.17930206 +H 10.04050939 7.46525925 19.11907846 +H 11.41912525 8.00867603 18.09676414 +H 10.47803899 5.35046107 18.29723381 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 375, +label = "NC=[Pt] + ON=[Pt] <=> NC=NO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.36953e-15,'m^2/(molecule*s)'), n=2.11883, Ea=(76.5511,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00709, dn = +|- 0.000909647, dEa = +|- 0.00572893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *2 N u0 p1 c0 {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03255222 1.62149233 12.63683854 +Pt 2.8138744 1.62107316 12.58273999 +Pt 5.66434893 1.62545296 12.63599207 +Pt 1.38982667 4.06942589 12.58214137 +Pt 4.24184545 4.07093523 12.5826074 +Pt 7.06327971 4.06902093 12.61629509 +Pt 2.81529424 6.52540107 12.61006613 +Pt 5.61944725 6.55388938 12.64467928 +Pt 8.50559531 6.55558024 12.64843765 +Pt -0.03214247 -0.0813642 15.05565082 +Pt 2.79998438 -0.02382719 14.94395381 +Pt 5.63792191 -0.06510873 15.0523495 +Pt 1.39264476 2.40647109 14.90510411 +Pt 4.20471189 2.4087222 14.9013755 +Pt 7.04409983 2.55660331 15.04449123 +Pt 2.79961538 4.78688015 14.89165395 +Pt 5.62143519 4.89859852 14.92586064 +Pt 8.47502817 4.89973284 14.92734921 +N 6.10751014 2.54771868 17.8471459 +C 7.09037649 2.23118166 17.00976994 +H 6.19518636 2.36595254 18.83761937 +H 5.18344176 2.75805617 17.49108621 +H 8.05460705 2.07813343 17.48542753 +O -1.4703569 -0.73568635 17.59785507 +N -1.44595343 0.16601306 16.53310375 +H -1.54737445 -1.63885258 17.19943244 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 376, +label = "CCC#[Pt] + CC(O)=[Pt] <=> CCC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0344582,'m^2/(molecule*s)'), n=-1.66579, Ea=(57.5158,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00286, dn = +|- 0.000367875, dEa = +|- 0.00231686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02629685 1.64574587 12.59694955 +Pt 2.81218343 1.61521633 12.59176641 +Pt 5.65266877 1.64341309 12.59863292 +Pt 1.38953466 4.13185068 12.60155589 +Pt 4.24322209 4.12951815 12.60998091 +Pt 7.07008955 4.10902646 12.60227638 +Pt 2.80963444 6.56493414 12.59260598 +Pt 5.66335724 6.5465567 12.69859742 +Pt 8.44939004 6.55445579 12.68448744 +Pt -0.04923721 0.05386424 14.93050552 +Pt 2.8042501 0.13460228 15.29735042 +Pt 5.62555201 0.0234892 14.94271637 +Pt 1.40736695 2.49840559 14.85127396 +Pt 4.19928276 2.48511899 14.85862482 +Pt 7.02812122 2.46377358 14.97558522 +Pt 2.79219953 4.95618612 14.92001607 +Pt 5.63636264 4.99784544 15.03678702 +Pt 8.47943927 4.92905677 15.09950125 +C 7.45072573 3.63578048 17.75842821 +C 6.24879303 3.10705543 18.55587746 +C 7.14739635 3.97381561 16.30562615 +H 8.24472598 2.88637143 17.73190534 +H 7.85373439 4.52771356 18.24032559 +H 6.56475258 2.87664424 19.57567082 +H 5.84234376 2.20213394 18.09952941 +H 5.45467933 3.85798664 18.61157479 +O 2.97456853 -0.68454143 17.98841084 +C 2.5457815 1.64328837 17.98523193 +C 2.79465096 0.30020369 17.31168407 +H 2.72726151 2.49547374 17.33523852 +H 1.49688608 1.64503698 18.29427913 +H 3.16841294 1.68948946 18.88167636 +H 1.72278729 -2.66254682 16.62770885 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 377, +label = "O=C(O)O[Pt] + C[Pt] <=> C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3601e-16,'m^2/(molecule*s)'), n=1.77035, Ea=(142.322,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02567, dn = +|- 0.00326533, dEa = +|- 0.020565 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00541326 1.6380189 12.58475294 +Pt 2.82686862 1.64684837 12.5705353 +Pt 5.6682705 1.63179544 12.59400334 +Pt 1.39885153 4.09464453 12.60928024 +Pt 4.26266913 4.09221631 12.59247104 +Pt 7.09100429 4.10451869 12.64560718 +Pt 2.83020596 6.54572766 12.59278612 +Pt 5.663862 6.53002218 12.60882715 +Pt 8.49717978 6.53304612 12.63033479 +Pt -0.01748944 0.04142685 14.91335985 +Pt 2.81225293 0.07156688 14.89425807 +Pt 5.66932308 0.04816695 14.95347336 +Pt 1.41664964 2.46497288 14.92606998 +Pt 4.23506764 2.45792436 14.90556431 +Pt 7.08163854 2.45240159 14.90738592 +Pt 2.84368343 4.91055136 14.88120589 +Pt 5.65227515 4.94032174 14.96980156 +Pt 8.49417758 4.9476357 15.04808904 +O 5.14540618 3.31884759 18.77229528 +O 7.19512451 3.78206016 18.12547353 +O 5.43266233 4.93091629 17.22583162 +C 5.95468016 4.06263171 17.98146823 +H 4.2273684 3.54746383 18.53394345 +C 8.87947192 5.40910848 16.96030924 +H 9.83966915 5.07500614 17.36526873 +H 8.57115933 6.387131 17.33496007 +H 7.93220237 4.52562806 17.45546454 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 378, +label = "CN[Pt] + ON=[Pt] <=> ON[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.41981e-11,'m^2/(molecule*s)'), n=1.71838, Ea=(117.647,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0201, dn = +|- 0.00256377, dEa = +|- 0.0161466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00554012 1.61384543 12.69137591 +Pt 2.82501716 1.63504423 12.58568707 +Pt 5.66247283 1.66635919 12.59634003 +Pt 1.4479634 4.10117786 12.66586472 +Pt 4.22269511 4.10308872 12.62111467 +Pt 7.10574937 4.02753338 12.62336379 +Pt 2.82341303 6.54065715 12.59696491 +Pt 5.64623646 6.54550682 12.59611393 +Pt 8.4609078 6.51495282 12.55112899 +Pt 0.02859315 -0.0292248 15.00656435 +Pt 2.81200676 0.01957682 14.92087712 +Pt 5.54046954 0.0388045 14.79233614 +Pt 1.42806689 2.48131987 14.94498687 +Pt 4.185648 2.48642147 14.91799731 +Pt 7.0458354 2.44365068 15.10373808 +Pt 2.76350619 4.97391733 15.13487124 +Pt 5.70817681 4.88165411 14.8608965 +Pt 8.46997782 4.93189239 14.9420372 +N 7.19362631 2.05497181 17.08207477 +C 6.61167879 1.0297584 17.79549598 +H 6.91787098 0.98884168 18.84385695 +H 5.53890613 0.91628936 17.62337618 +H 7.03994871 -0.07883 17.32179222 +H 8.08924502 2.35530077 17.45964248 +O 12.82226047 5.78645514 17.60178439 +N 11.9874409 6.2861544 16.59017766 +H 13.51048545 5.24996342 17.13217178 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 379, +label = "CC=C[Pt] + CO[Pt] <=> CC=COC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50936e-11,'m^2/(molecule*s)'), n=1.02718, Ea=(111.356,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01492, dn = +|- 0.00190841, dEa = +|- 0.0120191 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {7,S} {9,D} {13,S} +9 *2 C u0 p0 c0 {8,D} {14,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00526327 1.66053458 12.58261702 +Pt 2.83881599 1.63237294 12.64296842 +Pt 5.66576999 1.66225788 12.59570571 +Pt 1.42584439 4.09897919 12.56296461 +Pt 4.2724589 4.11925395 12.62750168 +Pt 7.06358778 4.11768807 12.61612611 +Pt 2.82809578 6.55971053 12.57480501 +Pt 5.66297922 6.54261038 12.64137378 +Pt 8.48187991 6.57391898 12.61355516 +Pt -0.02973889 0.07325893 14.8863898 +Pt 2.83815413 0.0783904 15.01242765 +Pt 5.67557401 0.06198827 14.90975479 +Pt 1.41029739 2.52109119 14.92215259 +Pt 4.25880724 2.53079369 14.9332183 +Pt 7.0842693 2.4991182 14.91558397 +Pt 2.81712375 4.95724487 14.89544451 +Pt 5.66346602 4.97219392 15.1232932 +Pt 8.53527476 4.9378493 14.86730578 +C 3.82717596 5.7371652 18.20881059 +C 5.12487193 5.01969747 18.08342764 +C 6.09250851 5.12882047 17.11495631 +H 2.9903533 5.07875432 17.93173219 +H 3.65770025 6.03295378 19.2495303 +H 3.78265312 6.62138472 17.57129247 +H 5.34697674 4.28410974 18.85899143 +H 7.07382368 4.70694618 17.31996686 +O 6.68321193 7.04696959 17.05405221 +C 7.70408544 7.31350871 18.02054431 +H 8.59829299 6.69685239 17.86320388 +H 7.98559249 8.36908482 17.95374981 +H 7.28794813 7.11417884 19.01329334 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 380, +label = "[Pt]CCC[Pt] + OO[Pt] <=> [Pt]CCC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37214e-14,'m^2/(molecule*s)'), n=1.75932, Ea=(91.6199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02858, dn = +|- 0.00363087, dEa = +|- 0.0228672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {14,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {6,S} +15 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00972102 1.63944358 12.64469701 +Pt 2.8642802 1.64197529 12.61523087 +Pt 5.66883482 1.64687777 12.63878304 +Pt 1.43126757 4.08418214 12.581937 +Pt 4.26920644 4.07092838 12.62276224 +Pt 7.09636566 4.05007655 12.64284134 +Pt 2.85735299 6.53939452 12.596094 +Pt 5.66612415 6.54651986 12.59908294 +Pt 8.50069047 6.52637613 12.56685439 +Pt 0.08828718 -0.02592389 14.94944357 +Pt 2.90196362 0.00301015 14.90961262 +Pt 5.68562469 -0.01122547 14.86354738 +Pt 1.47733604 2.47075233 14.90095674 +Pt 4.26886394 2.47453893 15.11965587 +Pt 7.11166342 2.49269827 15.10292582 +Pt 2.86459749 4.9022462 14.91169179 +Pt 5.72243719 4.91587316 14.90764555 +Pt 8.55459577 4.92729924 14.92409854 +C 5.65128156 1.85932277 17.71945412 +C 6.92884784 2.35553539 17.08654764 +C 4.38684997 2.56682899 17.20643805 +H 5.71278029 1.99507635 18.81088662 +H 5.52791442 0.78367012 17.53615685 +H 7.43365644 3.1602064 17.62813751 +H 7.78252206 1.20719527 17.19927809 +H 4.39026888 3.6249995 17.47310881 +H 3.48361374 2.08354214 17.58716079 +O -0.58926699 -0.81481905 17.98556828 +O -0.03133706 0.26390005 17.16209022 +H -1.2021449 -1.24131553 17.34516645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 381, +label = "[Pt]N=N + [Pt] <=> N=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00133687,'m^2/(molecule*s)'), n=-1.02653, Ea=(71.2729,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00455, dn = +|- 0.000584335, dEa = +|- 0.00368013 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00151605 1.63348801 12.58309778 +Pt 2.83414532 1.62777206 12.60456523 +Pt 5.65854912 1.624574 12.60633698 +Pt 1.42173273 4.07572607 12.57696428 +Pt 4.27323926 4.08686527 12.65510521 +Pt 7.06188517 4.08445894 12.62692144 +Pt 2.82964819 6.52786477 12.59183989 +Pt 5.67147847 6.5347424 12.62635677 +Pt 8.48492143 6.53834307 12.60975665 +Pt -0.02438249 -0.00311607 14.89230946 +Pt 2.84361305 -0.00218805 15.02187625 +Pt 5.65769534 -0.02396959 14.93498226 +Pt 1.41100817 2.42522263 14.92312215 +Pt 4.22265254 2.40482891 14.96074001 +Pt 7.07834157 2.41042122 14.92556319 +Pt 2.80500911 4.87706876 14.92532177 +Pt 5.62363543 4.8305808 15.05449415 +Pt 8.52305026 4.87302221 14.8908336 +N 6.15191521 4.84427301 18.0109195 +N 6.03546989 5.41733643 16.9449645 +H 5.90043149 3.8366053 17.97976615 +H 6.64197717 6.67289571 16.53561501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 382, +label = "[Pt]CCC=[Pt] + O=C(O)[Pt] <=> [Pt]=CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18219e-14,'m^2/(molecule*s)'), n=1.56878, Ea=(160.21,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01134, dn = +|- 0.00145239, dEa = +|- 0.00914709 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01722285 1.6052561 12.66194068 +Pt 2.82157662 1.61737059 12.59745894 +Pt 5.68241781 1.61336751 12.66537577 +Pt 1.39791885 4.05241018 12.58349771 +Pt 4.25388334 4.05796559 12.57622317 +Pt 7.06888296 4.0545226 12.60585396 +Pt 2.82936978 6.52653693 12.61914173 +Pt 5.63142677 6.54241187 12.63588022 +Pt 8.5037554 6.5460867 12.61617755 +Pt -0.04791638 -0.08915766 15.16073209 +Pt 2.81038229 -0.0489976 14.93473657 +Pt 5.67121368 -0.09150565 15.07614261 +Pt 1.42651302 2.40294168 14.9700887 +Pt 4.22534938 2.38360647 14.91803458 +Pt 7.07576217 2.48393987 15.08644311 +Pt 2.82937999 4.78296959 14.84849803 +Pt 5.64418598 4.87983957 14.9143475 +Pt 8.48056407 4.89347571 14.88816254 +C 6.88426448 1.00485159 17.63637236 +C 7.15255424 2.35498872 17.04338466 +C 6.99860495 -0.14473222 16.65827759 +H 7.52072796 0.82149778 18.51763353 +H 5.85498488 1.01953205 18.035701 +H 6.91197155 3.23078805 17.65032361 +H 8.59136383 2.4943843 17.18254392 +H 6.97414577 -1.11177974 17.16758181 +O 1.751498 1.40050819 18.00927501 +O 1.60921468 3.66285448 18.0692368 +C 1.25593443 2.59790865 17.63234721 +H 1.46739882 0.72101311 17.35755451 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 383, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> [Pt]CCC#[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63786e-13,'m^2/(molecule*s)'), n=1.728, Ea=(104.869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0133, dn = +|- 0.00170218, dEa = +|- 0.0107203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01697041 1.63189288 12.66883239 +Pt 2.82953052 1.64883397 12.57097615 +Pt 5.69714521 1.62878352 12.61720668 +Pt 1.46779214 4.12518608 12.6248328 +Pt 4.26373641 4.1150785 12.59245938 +Pt 7.11127338 4.08829498 12.62466727 +Pt 2.88463586 6.53125536 12.71172827 +Pt 5.65543795 6.57836467 12.61940325 +Pt 8.51759892 6.55673715 12.58014359 +Pt -0.01598012 0.10293743 15.22661357 +Pt 2.87572399 0.0295082 14.89450011 +Pt 5.697927 -0.02598552 14.9352859 +Pt 1.41214704 2.48875642 14.88747415 +Pt 4.2463542 2.42294291 14.86826763 +Pt 7.05859853 2.57478576 15.07762706 +Pt 2.91061977 4.88055811 15.29904596 +Pt 5.72107625 5.01225513 14.92929623 +Pt 8.60008084 4.96251367 14.92138801 +C 5.19053278 3.46320843 17.42034745 +C 6.63653832 3.05333726 17.02059738 +C 4.52610501 3.94360896 16.14045759 +H 4.62280407 2.6178408 17.82896993 +H 5.21045286 4.25064989 18.18727293 +H 7.35533387 3.79297277 17.39366211 +N -0.65289288 0.85722052 17.98824953 +C 0.06260839 0.1388974 17.1907591 +H -0.48030551 0.80298276 18.98821549 +H -1.32539346 1.79248794 17.54972678 +H 0.80417696 -0.52678571 17.64108155 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 384, +label = "[Pt]=CCC=[Pt] + ON[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07827e-13,'m^2/(molecule*s)'), n=1.49462, Ea=(71.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00966, dn = +|- 0.00123838, dEa = +|- 0.00779926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02458012 1.6300038 12.53590317 +Pt 2.85346546 1.68315684 12.61575233 +Pt 5.62093318 1.6463607 12.58525519 +Pt 1.3908669 4.12962282 12.66994216 +Pt 4.23040344 4.11885228 12.68604177 +Pt 7.05463843 4.10517971 12.60986477 +Pt 2.82023466 6.53534538 12.62376195 +Pt 5.66190912 6.52554604 12.62771264 +Pt 8.47873443 6.52497017 12.62484926 +Pt -0.0033441 0.03558674 14.92401982 +Pt 2.83415901 0.10105896 14.88305177 +Pt 5.61517646 0.02293039 14.90801557 +Pt 1.41014184 2.43852508 14.92542908 +Pt 4.33195448 2.46238325 15.1456305 +Pt 7.12494842 2.34794338 14.77985783 +Pt 2.64347556 4.94534334 15.02335095 +Pt 5.60307326 5.02735074 15.11593598 +Pt 8.38066083 4.83167124 15.11480112 +C 6.41966395 3.66157709 17.36020837 +C 5.12293862 3.62913014 16.57180262 +C 7.05985936 4.8715806 16.65002618 +H 6.24553726 3.87032775 18.42559111 +H 7.00412321 2.73261946 17.29399326 +H 3.99511831 4.23396451 17.10623184 +H 7.15561894 5.75794501 17.27835329 +O 2.9009972 6.09068488 17.84702042 +N 2.89893782 4.87186127 17.11153379 +H 2.168704 4.32612224 17.57787037 +H 3.41218951 6.69868649 17.26644294 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 385, +label = "C=CC=[Pt] + O[Pt] <=> C=CC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75042e-20,'m^2/(molecule*s)'), n=2.50376, Ea=(-5.1076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02033, dn = +|- 0.00259282, dEa = +|- 0.0163295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02755379 1.64575276 12.60556433 +Pt 2.83289585 1.665203 12.59099285 +Pt 5.65173708 1.65517687 12.59958226 +Pt 1.38023722 4.11446201 12.64282156 +Pt 4.24668265 4.09401127 12.62679132 +Pt 7.07900074 4.10760803 12.62421472 +Pt 2.8266779 6.54501752 12.57528877 +Pt 5.63978136 6.52116145 12.60625308 +Pt 8.48355637 6.52638856 12.62365038 +Pt -0.01701806 0.01692592 14.93144812 +Pt 2.75356197 0.04106684 14.86832786 +Pt 5.68198528 0.04618189 14.87437442 +Pt 1.35607541 2.46269491 14.90954857 +Pt 4.11643847 2.42575986 14.94776295 +Pt 7.05041546 2.46814558 14.98055156 +Pt 2.84309857 4.94558999 14.91474383 +Pt 5.67994456 4.9297058 15.05733543 +Pt 8.57662361 5.03705665 15.14231031 +C 7.79272154 4.1874083 17.11656447 +C 8.24436854 5.52776931 17.25943721 +C 6.55458209 3.76957408 16.51261802 +H 8.41087859 3.39477297 17.53670765 +H 9.17022057 5.70585342 17.79504652 +H 7.52680135 6.34062479 17.28766113 +H 5.47204873 3.11418279 17.03741055 +O 4.42702093 2.46686105 17.09973204 +H 3.74095464 3.04936014 17.46548216 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 386, +label = "CCC=[Pt] + N=C=[Pt] <=> CCC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26218e-10,'m^2/(molecule*s)'), n=0.508124, Ea=(116.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01732, dn = +|- 0.0022121, dEa = +|- 0.0139317 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03540533 1.64957395 12.63831995 +Pt 2.78744203 1.61424169 12.57626256 +Pt 5.66450181 1.65318822 12.61071088 +Pt 1.41420176 4.09907814 12.57850213 +Pt 4.25592651 4.14346262 12.57922076 +Pt 7.06109362 4.10078404 12.63545942 +Pt 2.815202 6.57624588 12.62206813 +Pt 5.68174578 6.53226802 12.72711177 +Pt 8.47938002 6.56780193 12.61942184 +Pt 0.00932224 0.01607185 14.96878733 +Pt 2.79285008 -0.00532569 15.18808149 +Pt 5.69861776 0.02666727 15.03025833 +Pt 1.35971243 2.48521899 14.91759194 +Pt 4.1191083 2.52314426 14.78957073 +Pt 7.11579328 2.49486366 15.09945736 +Pt 2.82047695 4.95535201 14.91193144 +Pt 5.65599448 4.86160058 15.20568538 +Pt 8.53364725 4.94166487 14.88370591 +C 7.04164401 4.01963769 17.81903855 +C 6.22344856 4.9558931 18.72781411 +C 6.27673214 3.52126463 16.62171902 +H 7.95285609 4.54097352 17.48414484 +H 7.37721683 3.14093631 18.38809387 +H 5.29726486 4.47980236 19.05898872 +H 5.96300703 5.87372405 18.19680284 +H 6.81001586 5.21747495 19.6114466 +H 5.34601675 2.48995867 17.1165335 +N 4.55670084 1.51047377 17.33952714 +C 4.29998441 0.91033896 16.19357576 +H 3.77555027 1.71631102 17.96093913 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 387, +label = "CN=[Pt] + C=[Pt] <=> C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.63899e-08,'m^2/(molecule*s)'), n=0.618953, Ea=(132.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01803, dn = +|- 0.00230227, dEa = +|- 0.0144997 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02113771 1.64023225 12.61506474 +Pt 2.86810237 1.64126236 12.61802 +Pt 5.69111228 1.61752007 12.62948895 +Pt 1.44086099 4.08949696 12.58752302 +Pt 4.28036583 4.09255739 12.60331832 +Pt 7.09520584 4.09330224 12.60389887 +Pt 2.8363632 6.55114714 12.63865558 +Pt 5.69087476 6.51094807 12.61820816 +Pt 8.54041665 6.55086598 12.6358199 +Pt 0.07721858 -0.00355894 14.92097029 +Pt 2.85965188 -0.00553444 14.92622328 +Pt 5.71922794 -0.0042022 15.14881415 +Pt 1.46607807 2.45697717 14.92419939 +Pt 4.19568213 2.42636676 14.93307103 +Pt 7.23198312 2.43093012 14.92448394 +Pt 2.86856857 4.9090349 14.91244975 +Pt 5.71406873 4.99694759 15.08362548 +Pt 8.56025084 4.9125986 14.91353811 +N 5.71672046 3.15442899 16.09286515 +C 5.73341539 2.81018045 17.44663493 +H 6.65058321 3.08801533 17.97244574 +H 4.81930531 3.05809672 17.99157163 +H 5.75042735 1.55199879 17.42840243 +C 5.74765651 0.11775078 17.11140174 +H 4.83912779 -0.14370452 17.65700851 +H 6.67581742 -0.13338608 17.62872473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 388, +label = "C=CC#[Pt] + C$[Pt] <=> C#[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.73232e-11,'m^2/(molecule*s)'), n=1.87668, Ea=(173.391,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05383, dn = +|- 0.00675473, dEa = +|- 0.0425411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 *1 C u0 p0 c0 {3,S} {9,T} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {9,T} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02796463 1.62495055 12.615201 +Pt 2.870839 1.64120315 12.6140865 +Pt 5.67952783 1.63398747 12.60512724 +Pt 1.43499169 4.09315066 12.58207552 +Pt 4.2736497 4.09315875 12.62575344 +Pt 7.08365165 4.10455904 12.61308382 +Pt 2.85766249 6.55216582 12.63123251 +Pt 5.65391194 6.53244406 12.67569757 +Pt 8.52022862 6.55339158 12.6134816 +Pt 0.0703619 -0.00637824 15.16950521 +Pt 2.85100672 -0.00202471 14.93300324 +Pt 5.65272076 -0.02887337 15.0411295 +Pt 1.48712988 2.47108922 14.90316781 +Pt 4.24157204 2.44115281 15.03026806 +Pt 7.17833925 2.48708823 14.92976755 +Pt 2.84098207 4.89012068 14.9127593 +Pt 5.6937193 4.95470177 15.1273661 +Pt 8.55273324 4.92903464 14.90333787 +C 5.92681839 2.76482668 17.50327115 +C 5.83411606 3.19273424 18.76084447 +C 5.69125142 3.20553183 16.20485832 +H 6.58047484 1.45757434 17.19830067 +H 5.48749078 4.19996685 18.98134647 +H 6.09555819 2.56278393 19.60278805 +C 7.04173032 0.81676208 16.15034856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 389, +label = "[Pt]N=N + O[Pt] <=> ON=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0704e-11,'m^2/(molecule*s)'), n=0.934323, Ea=(79.9505,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00907, dn = +|- 0.00116301, dEa = +|- 0.00732459 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 N u0 p1 c0 {5,D} {7,S} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 *4 X u0 p0 c0 {4,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00279588 1.65475404 12.61095089 +Pt 2.85017785 1.64443266 12.57853196 +Pt 5.68496686 1.65783117 12.60984901 +Pt 1.42861658 4.10747554 12.58321847 +Pt 4.26252555 4.10462818 12.59654083 +Pt 7.08867352 4.07089731 12.64817372 +Pt 2.84645242 6.55704522 12.59447224 +Pt 5.65981875 6.5612424 12.61335278 +Pt 8.48878443 6.54264435 12.56867457 +Pt 0.07050411 0.0190129 14.93557595 +Pt 2.87893875 0.03925951 14.92957535 +Pt 5.65621506 0.01636864 14.86998299 +Pt 1.48553637 2.50313992 14.88362996 +Pt 4.25937277 2.49532925 14.91409804 +Pt 7.10647956 2.5262633 15.03797983 +Pt 2.86140654 4.93986787 14.92065767 +Pt 5.68446252 4.95604013 14.93949809 +Pt 8.53839682 4.96445708 14.92138469 +N 7.53634487 2.87319697 17.98708087 +N 7.31255474 2.14664618 17.04552424 +H 7.94906279 2.39314252 18.79837372 +O 7.97668503 0.57635904 17.28448512 +H 7.15847966 0.04348681 17.20850891 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 390, +label = "NO[Pt] + ON[Pt] <=> ON=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.44515e-14,'m^2/(molecule*s)'), n=1.45076, Ea=(6.21258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02388, dn = +|- 0.00304095, dEa = +|- 0.0191518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03777711 1.63410213 12.60602815 +Pt 2.80035901 1.63069381 12.5872766 +Pt 5.62215945 1.61825095 12.57559628 +Pt 1.39697752 4.061106 12.67400024 +Pt 4.21217162 4.08494919 12.58740889 +Pt 7.05171412 4.10522803 12.58946996 +Pt 2.8466627 6.55670519 12.68370106 +Pt 5.62026121 6.55162839 12.61184059 +Pt 8.50533732 6.48763488 12.61359296 +Pt -0.11545376 0.06688045 15.15084537 +Pt 2.82501862 -0.03862461 14.86597358 +Pt 5.5784399 0.00589857 14.96301445 +Pt 1.37822899 2.42523883 14.96949107 +Pt 4.15964981 2.46101103 14.92503479 +Pt 6.88532229 2.48889101 14.85288609 +Pt 2.77805831 4.93049507 14.96135625 +Pt 5.54045289 4.94273713 14.89987096 +Pt 8.41688106 4.86847273 15.03736127 +O 7.556108 3.18279824 17.40627358 +N 8.20600229 4.40847095 17.12677866 +H 7.63111625 5.13358972 17.55467739 +H 9.12866126 4.41080884 17.56817479 +O 1.45482093 0.93001397 17.58247086 +N 0.5987261 1.40361917 16.58301701 +H -0.1920437 2.27724968 17.10470363 +H 2.19128868 0.47135908 17.10334439 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 391, +label = "NC[Pt] + C#[Pt] <=> NC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.55421e-14,'m^2/(molecule*s)'), n=1.74789, Ea=(161.624,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03222, dn = +|- 0.00408516, dEa = +|- 0.0257282 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00300433 1.63129166 12.6043841 +Pt 2.8351385 1.63206738 12.60251659 +Pt 5.66756912 1.63104744 12.60286538 +Pt 1.41977557 4.08992736 12.57673835 +Pt 4.27015853 4.09425131 12.63436018 +Pt 7.06633004 4.09255699 12.63489666 +Pt 2.85377965 6.55307601 12.63411657 +Pt 5.66846648 6.53021451 12.63096233 +Pt 8.48065485 6.55533296 12.63658636 +Pt -0.03062457 -0.02002821 15.02661779 +Pt 2.87674969 -0.01318049 15.02989516 +Pt 5.66992534 -0.02607581 14.94145701 +Pt 1.42417237 2.46715375 14.94324413 +Pt 4.25992849 2.42685172 14.92494554 +Pt 7.082399 2.42452767 14.93209423 +Pt 2.81790638 4.87573842 14.92279691 +Pt 5.67431856 4.81419638 15.09501237 +Pt 8.52377487 4.87265223 14.91992579 +N 4.79519624 4.56577989 17.92880392 +C 5.74861628 5.12811263 17.1290285 +H 6.74612003 5.06530553 17.56937194 +H 5.63345612 6.40261706 16.9960912 +H 4.96686526 4.41161915 18.91137291 +H 3.84301547 4.48249011 17.60213543 +C 5.66897196 7.66404969 16.35344281 +H 5.66175605 8.29141784 17.25058925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 392, +label = "CC(=O)[Pt] + O=C[Pt] <=> O=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.00548e-17,'m^2/(molecule*s)'), n=1.53805, Ea=(97.789,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01516, dn = +|- 0.00193814, dEa = +|- 0.0122064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01965741 1.61000478 12.64850969 +Pt 2.82534955 1.61873181 12.58364294 +Pt 5.67080871 1.62814726 12.62254168 +Pt 1.41139964 4.07351395 12.58199468 +Pt 4.24274301 4.07300995 12.59341291 +Pt 7.07441908 4.05298559 12.61095738 +Pt 2.84770757 6.5350104 12.63874548 +Pt 5.64041295 6.53313142 12.6329297 +Pt 8.48717565 6.52381384 12.57784366 +Pt 0.00088022 -0.07834704 15.10100688 +Pt 2.84378177 -0.03706451 14.91175685 +Pt 5.62832917 -0.036686 14.90673785 +Pt 1.404935 2.43061071 14.89248999 +Pt 4.22288539 2.41895425 14.91141747 +Pt 7.03675736 2.42716779 15.11151941 +Pt 2.80269133 4.8476504 14.91791059 +Pt 5.6638323 4.84353662 14.91979421 +Pt 8.47833088 4.86830396 14.91067731 +O 7.99609754 3.30576056 17.71876247 +C 5.94959636 2.04940005 18.10358802 +C 7.2546375 2.38638553 17.39135621 +H 5.48118019 1.15936439 17.68602613 +H 6.19350769 1.87970552 19.1573776 +H 5.26755236 2.89911429 18.02767867 +O 0.25996046 -0.5731952 18.03529675 +C -0.01482472 0.00082561 17.04648692 +H -0.62640009 1.25130819 17.22087588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 393, +label = "OCO[Pt] + NN=[Pt] <=> NN[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15046e-13,'m^2/(molecule*s)'), n=1.46657, Ea=(57.6785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01146, dn = +|- 0.001468, dEa = +|- 0.00924541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01808432 1.61878693 12.67744537 +Pt 2.82786045 1.63021463 12.57928534 +Pt 5.67458121 1.6371988 12.61647306 +Pt 1.41607585 4.08147809 12.57693003 +Pt 4.24649424 4.08166371 12.58643015 +Pt 7.08320651 4.06373595 12.60394592 +Pt 2.84993649 6.5397928 12.6283779 +Pt 5.64051174 6.55192504 12.62669179 +Pt 8.48949925 6.53135595 12.56238586 +Pt 0.01624442 -0.02836164 15.0948245 +Pt 2.85826021 -0.0108803 14.90353364 +Pt 5.6315404 -0.0339202 14.8813294 +Pt 1.44138407 2.45665961 14.9108752 +Pt 4.22397041 2.44272006 14.90493027 +Pt 7.06219221 2.45365079 15.01793545 +Pt 2.82115853 4.87437593 14.91254737 +Pt 5.66770622 4.89252534 14.88693753 +Pt 8.50666282 4.90607265 14.9027449 +O 6.96466046 1.62491984 19.19432896 +O 7.04655895 2.60858563 17.14532267 +C 6.68086378 1.5358203 17.82797564 +H 5.6611847 1.13818728 17.68500936 +H 7.35406845 0.54800393 17.43888453 +H 7.53243105 2.40533604 19.30716916 +N 0.98094467 0.34414577 17.76359999 +N -0.04352285 -0.18129499 17.12021337 +H 0.97693944 0.23244113 18.77277937 +H 1.52369777 1.11239361 17.36339535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 394, +label = "C=C=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5623e-20,'m^2/(molecule*s)'), n=2.47747, Ea=(80.0227,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0311, dn = +|- 0.00394523, dEa = +|- 0.0248469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00457697 1.59570099 12.58697694 +Pt 2.84725955 1.6280475 12.64572167 +Pt 5.63933373 1.632924 12.62640653 +Pt 1.38241918 4.07368033 12.56890302 +Pt 4.23990345 4.07732891 12.6255756 +Pt 7.04632134 4.13910667 12.56194955 +Pt 2.80781606 6.5489684 12.62056596 +Pt 5.5895116 6.50785639 12.74803518 +Pt 8.48304884 6.5750169 12.64516389 +Pt -0.15114429 0.01741577 15.24753235 +Pt 2.71277148 -0.03408278 14.99248261 +Pt 5.57112262 -0.06157499 15.07575721 +Pt 1.36787745 2.42298486 14.90741549 +Pt 4.12418206 2.36745948 15.05123914 +Pt 7.16012357 2.54337731 14.76879361 +Pt 2.73755705 4.86283365 14.84445032 +Pt 5.54909532 4.91449955 15.17357596 +Pt 8.44033722 4.93975555 14.90181773 +C 4.19989383 2.90555689 17.16587405 +C 5.41602885 3.39275999 16.61926923 +C 6.70064297 2.78259146 16.72055192 +H 4.2382505 2.03554381 17.81902009 +H 3.3676652 3.57438798 17.34016946 +H 7.45034828 3.09781867 17.4445389 +C 6.86033639 -0.55106681 17.93441577 +C 6.83880593 0.16557345 16.61115818 +H 7.69006417 -0.18745068 18.55006579 +H 5.92391668 -0.37740507 18.47620678 +H 6.98357947 -1.6259668 17.78863411 +H 6.65426428 1.42219918 16.93347504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 395, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.60044e-13,'m^2/(molecule*s)'), n=0.261682, Ea=(7.37442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05362, dn = +|- 0.00672953, dEa = +|- 0.0423824 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00648847 1.71129972 12.66005189 +Pt 2.82082271 1.69042806 12.61004448 +Pt 5.68346776 1.67341594 12.63074324 +Pt 1.46120464 4.09638961 12.64498893 +Pt 4.28859307 4.12130035 12.60730469 +Pt 7.10604421 4.12268387 12.61871427 +Pt 2.83666168 6.54271076 12.61041048 +Pt 5.68420794 6.55459727 12.62652849 +Pt 8.51891042 6.58892856 12.56709805 +Pt -0.01156163 0.09089356 14.87340344 +Pt 2.92682654 0.120385 14.89174194 +Pt 5.71893023 0.07846816 14.95009861 +Pt 1.33147219 2.45585276 15.13501553 +Pt 4.23662608 2.48261265 14.955466 +Pt 7.02600303 2.54231881 15.12512369 +Pt 2.96185935 5.00225924 15.02354645 +Pt 5.85154781 5.16219921 15.01864561 +Pt 8.64782672 5.0311276 14.85765489 +C 5.27763694 4.31499324 17.00173328 +C 6.55522872 3.80191197 16.62492566 +C 4.05152841 3.87778499 16.38333064 +H 5.22186316 5.0080545 17.8445586 +H 7.38787233 4.09029389 17.26578052 +O 1.31272731 1.14191421 17.67772134 +C 1.79971123 3.45885731 17.88991966 +C 1.40911792 2.3538161 17.09123607 +H 1.41740576 4.43702131 17.61642197 +H 1.89590812 3.29558675 18.96683245 +H 2.9984471 3.65299302 17.30291978 +H 1.36367664 1.24187087 18.64658315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 396, +label = "CC(C)=[Pt] + ON=[Pt] <=> ON=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41679e-07,'m^2/(molecule*s)'), n=1.05491, Ea=(124.231,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01725, dn = +|- 0.00220372, dEa = +|- 0.0138789 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {13,S} +3 *2 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03669545 1.60862013 12.67483901 +Pt 2.82830207 1.61923216 12.56428299 +Pt 5.69529796 1.60963429 12.66196279 +Pt 1.40500776 4.06239777 12.57466641 +Pt 4.25567601 4.0637836 12.5713656 +Pt 7.07907318 4.03155139 12.62288583 +Pt 2.83263968 6.52633272 12.61423905 +Pt 5.63580117 6.55056464 12.63933812 +Pt 8.51501735 6.54901943 12.63490716 +Pt 0.10332183 -0.11619113 15.11595361 +Pt 2.83218045 -0.04413749 14.92991073 +Pt 5.57475701 -0.10777967 15.06528099 +Pt 1.42972355 2.38678165 14.88214029 +Pt 4.23336465 2.38667379 14.87345576 +Pt 7.0817741 2.53477952 15.20082346 +Pt 2.83570114 4.77128836 14.87096517 +Pt 5.67413067 4.87167569 14.89839162 +Pt 8.49033265 4.87359086 14.91051596 +C 8.31076996 2.53901791 17.94572956 +C 5.81661754 2.56145252 17.92552657 +C 7.069906 2.55275359 17.11208757 +H 8.22127698 3.27671224 18.75490244 +H 9.22866388 2.70468587 17.38509205 +H 8.37138258 1.55331301 18.43000234 +H 5.92007761 1.8869797 18.78570489 +H 4.91890157 2.31580376 17.35911113 +H 5.69046456 3.57781985 18.32817009 +O 11.2943452 6.42154297 17.60180756 +N 11.30847161 7.01703093 16.33264753 +H 10.40976512 6.00823302 17.67491753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 397, +label = "CC(C)[Pt] + O=C[Pt] <=> CC(C)=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.30326e-14,'m^2/(molecule*s)'), n=0.439942, Ea=(143.084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01755, dn = +|- 0.00224133, dEa = +|- 0.0141159 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02351302 1.65612962 12.66505583 +Pt 2.80894805 1.64145621 12.6040888 +Pt 5.67796879 1.65283476 12.64106953 +Pt 1.40577883 4.07082495 12.61219927 +Pt 4.23570215 4.08541155 12.58877324 +Pt 7.07004707 4.06352403 12.6374905 +Pt 2.82270944 6.53889006 12.5832809 +Pt 5.65318924 6.54274682 12.57723712 +Pt 8.48415333 6.53967981 12.57197148 +Pt -0.00713185 -0.00651765 14.89945397 +Pt 2.81568474 0.00127632 14.91251719 +Pt 5.63325349 -0.0107042 14.8898277 +Pt 1.42072388 2.4515775 15.05966722 +Pt 4.21283846 2.45637277 14.91309468 +Pt 7.06198514 2.45675906 15.22211683 +Pt 2.81307716 4.90685041 14.91296778 +Pt 5.63446255 4.92507817 14.8943993 +Pt 8.48413495 4.92580972 14.89785945 +C 7.09739839 3.78447303 17.93617335 +C 6.56321844 1.30960858 17.97495029 +C 7.06733734 2.48488684 17.1862256 +H 6.09084689 4.22178144 17.87851039 +H 7.78817994 4.51016906 17.50223171 +H 7.34596727 3.63054747 18.99119485 +H 6.78177335 0.34633185 17.51525466 +H 6.94221647 1.33048068 19.00191318 +H 5.46838985 1.40977521 18.02681875 +H 8.70559024 2.24764262 17.35864745 +O 1.90712078 3.21952873 18.03369795 +C 1.37310025 2.26466543 17.48037246 +H 1.78579014 1.23869838 17.47971308 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 398, +label = "OCC[Pt] + O[Pt] <=> C=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.63498e-19,'m^2/(molecule*s)'), n=2.6832, Ea=(192.733,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1065, dn = +|- 0.013039, dEa = +|- 0.082119 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {11,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02062883 1.63344928 12.63251205 +Pt 2.83856819 1.60648859 12.61097189 +Pt 5.68193325 1.63087171 12.636553 +Pt 1.41268124 4.08137563 12.57766729 +Pt 4.24883695 4.07199589 12.58503249 +Pt 7.07976481 4.04583253 12.64643628 +Pt 2.82102369 6.52100393 12.57087118 +Pt 5.6821013 6.52145865 12.60640978 +Pt 8.47015356 6.53352466 12.63107102 +Pt 0.00162176 -0.08598387 14.85601711 +Pt 2.83965404 -0.03907883 15.05187341 +Pt 5.67829346 -0.05753962 14.90426228 +Pt 1.45699147 2.44639225 14.87609153 +Pt 4.26464517 2.42859289 14.91545252 +Pt 7.13536262 2.38558812 15.1738699 +Pt 2.84472387 4.86274192 14.92416013 +Pt 5.66843456 4.85271291 14.92308049 +Pt 8.5234015 4.86922195 14.92449307 +O 8.99775274 0.85714538 19.29177293 +C 9.15426893 0.97347109 17.98116879 +C 7.10346034 2.29076873 17.09001098 +H 8.79001541 0.20900793 17.30871829 +H 9.71438277 1.8342287 17.65898352 +H 6.47240837 1.55743661 17.59014723 +H 7.45856275 3.12503164 17.69288955 +H 8.50917143 0.04806476 19.51444342 +O 6.98375163 7.40639708 17.13520145 +H 7.00434835 6.47310816 17.40838737 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 399, +label = "[Pt]C=N + C[Pt] <=> C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.62495e-15,'m^2/(molecule*s)'), n=1.53341, Ea=(167.897,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02328, dn = +|- 0.00296483, dEa = +|- 0.0186724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02493794 1.63764212 12.63886898 +Pt 2.82887872 1.66423483 12.6530535 +Pt 5.69329519 1.65491188 12.61173281 +Pt 1.44045309 4.10501856 12.58742521 +Pt 4.27888814 4.096782 12.58230931 +Pt 7.10507467 4.09733872 12.59844816 +Pt 2.87084701 6.57023941 12.61335598 +Pt 5.66444031 6.56957638 12.63978566 +Pt 8.5157682 6.5162893 12.6320664 +Pt 0.09277906 0.05565006 15.09074615 +Pt 2.93118946 0.03230571 14.93828183 +Pt 5.7097123 0.04106135 14.92449482 +Pt 1.58524296 2.51382532 14.96805973 +Pt 4.32585441 2.49205953 14.94557678 +Pt 7.05183664 2.46090906 14.96614815 +Pt 2.95419741 4.97298294 14.88057385 +Pt 5.73977422 4.93806293 14.90605046 +Pt 8.59777686 4.98733576 14.99867874 +N 9.03232957 3.50354703 16.53869931 +C 7.84222689 2.81115043 16.82062382 +H 7.1936671 3.25626342 17.58200465 +H 9.56615701 3.87770293 17.3215035 +C 0.01212144 0.21881688 17.02520968 +H 0.93693247 0.31403359 17.59601252 +H -0.85292163 -0.16664447 17.56511688 +H -0.39829598 1.68478124 17.18374527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 400, +label = "ON=[Pt] + N=[Pt] <=> N#[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.82017e-09,'m^2/(molecule*s)'), n=1.36491, Ea=(198.76,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01062, dn = +|- 0.00136139, dEa = +|- 0.00857399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,D} +5 *3 N u0 p1 c0 {6,S} {7,D} +6 *4 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02604415 1.6312952 12.64339137 +Pt 2.82669051 1.63083273 12.58044709 +Pt 5.6790264 1.62814612 12.65314197 +Pt 1.4034128 4.08023388 12.58049871 +Pt 4.24304062 4.0790481 12.57943069 +Pt 7.07094433 4.0542551 12.62969416 +Pt 2.82372908 6.53960097 12.60910278 +Pt 5.64380188 6.55182573 12.60490763 +Pt 8.50030538 6.54980078 12.61479139 +Pt 0.08970042 -0.0740292 14.9943969 +Pt 2.81567146 -0.01153496 14.927157 +Pt 5.53874473 -0.09062516 15.01821584 +Pt 1.42544916 2.44854867 14.89841035 +Pt 4.20942915 2.44805368 14.90270176 +Pt 7.04210515 2.5902385 15.16496108 +Pt 2.81372035 4.85475671 14.88996328 +Pt 5.64087096 4.91721225 14.89576028 +Pt 8.47748316 4.90458586 14.91145503 +O 6.00897052 3.11809971 17.82877579 +N 7.15417523 2.62203184 17.23550302 +H 5.80381034 2.51748858 18.57209173 +N 7.06422835 0.66211384 16.00629321 +H 7.12893232 1.24139676 17.04661174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 401, +label = "O=C=[Pt] + vacantX <=> O=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80363e-06,'m^2/(molecule*s)'), n=0.0502086, Ea=(4.18184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158745, dEa = +|- 0.00999769 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 X u0 p0 c0 {2,D} +4 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {4,D} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {2,D} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01912377 1.64273954 12.62725554 +Pt 2.83140167 1.63457189 12.59458625 +Pt 5.66771839 1.64375627 12.61671236 +Pt 1.41905794 4.08485398 12.58891527 +Pt 4.25784767 4.08645751 12.61668218 +Pt 7.07579501 4.08515218 12.62071198 +Pt 2.83369829 6.53970598 12.59405473 +Pt 5.6603851 6.51754007 12.62744093 +Pt 8.4943163 6.54233812 12.58914158 +Pt 0.00465182 0.00265867 14.93150064 +Pt 2.83809412 0.00423543 14.92623454 +Pt 5.66734849 -0.01113336 14.91842431 +Pt 1.42219174 2.4559195 14.92593717 +Pt 4.21353324 2.43293763 14.96028613 +Pt 7.10315955 2.44328258 15.06224764 +Pt 2.82372376 4.91359385 14.91831259 +Pt 5.66745087 4.93048516 15.06243603 +Pt 8.53283299 4.92662131 14.91211761 +O 5.83526456 3.36904644 17.61124434 +C 5.9597908 3.44122038 16.43723972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 402, +label = "NC[Pt] + O=CC=[Pt] <=> NC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.18546e-14,'m^2/(molecule*s)'), n=1.75697, Ea=(114.879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02631, dn = +|- 0.00334651, dEa = +|- 0.0210762 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00137327 1.63642025 12.62300497 +Pt 2.82279418 1.65001667 12.59167747 +Pt 5.66078304 1.64257996 12.58304858 +Pt 1.40909204 4.06624268 12.61496731 +Pt 4.2594393 4.10605846 12.6276874 +Pt 7.05219651 4.11243603 12.63984732 +Pt 2.8435632 6.55583677 12.61399778 +Pt 5.64196912 6.54010871 12.64060658 +Pt 8.49919602 6.53627573 12.56704884 +Pt -0.02850509 0.02556737 15.0209278 +Pt 2.86841131 0.00759865 14.86377111 +Pt 5.64103233 0.01889365 14.91175735 +Pt 1.42832595 2.48690601 14.98142859 +Pt 4.25726154 2.46494679 14.90358279 +Pt 7.06342504 2.47936488 14.90996502 +Pt 2.80641982 4.92650417 14.90621474 +Pt 5.67295996 4.91833694 15.12838935 +Pt 8.50133055 4.93567147 14.93130198 +N 4.86885214 4.17011888 17.90570225 +C 5.63583381 5.0474202 17.19988703 +H 6.61435292 5.18610488 17.66657904 +H 5.1199704 6.24538694 17.16849714 +H 5.22622423 3.68764124 18.71671965 +H 3.98047958 3.85345114 17.53898819 +O 1.41468411 2.09363189 17.23723039 +C 0.692738 1.17571136 17.72000826 +C 0.06757681 0.08635955 17.0299025 +H 0.5538357 1.20500188 18.81397352 +H -0.7689495 -0.3564492 17.57696969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 403, +label = "N[Pt] + OC#[Pt] <=> N=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7395e-10,'m^2/(molecule*s)'), n=1.64973, Ea=(198.647,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01558, dn = +|- 0.00199153, dEa = +|- 0.0125426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03132991 1.67216281 12.67931973 +Pt 2.80781657 1.59462386 12.61674437 +Pt 5.68981643 1.6718085 12.60400305 +Pt 1.42161815 4.09096658 12.60487961 +Pt 4.24858609 4.08903979 12.56911989 +Pt 7.1099484 4.11402529 12.62257633 +Pt 2.85154383 6.55155056 12.5857532 +Pt 5.66822733 6.54188618 12.65200597 +Pt 8.50442824 6.57014226 12.61428764 +Pt 0.06215071 0.05599931 14.94901521 +Pt 2.89942627 -0.08484722 15.21275868 +Pt 5.79868648 0.10838801 14.89478148 +Pt 1.47824701 2.45727235 14.95957029 +Pt 4.20759731 2.39571704 14.86681889 +Pt 7.18136135 2.56922245 15.13671707 +Pt 2.88057877 4.92538118 14.90646832 +Pt 5.58286221 4.89537982 14.88975506 +Pt 8.69289876 5.018213 14.97747659 +N 6.34333462 3.89700177 16.51188377 +H 5.64931951 3.49435059 17.15044508 +H 7.09557363 4.87510337 16.92010525 +O 8.64455832 6.44271023 17.63197951 +C 7.90813904 5.94421257 16.64422612 +H 9.31441379 7.08618908 17.29061798 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 404, +label = "[Pt]CCC[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.71107e-11,'m^2/(molecule*s)'), n=1.64355, Ea=(160.421,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01707, dn = +|- 0.00218011, dEa = +|- 0.0137303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01369316 1.670256 12.59079874 +Pt 2.8640825 1.66874213 12.62803563 +Pt 5.66612825 1.66535728 12.64408129 +Pt 1.40863373 4.09772632 12.57478145 +Pt 4.26433783 4.08547217 12.66433339 +Pt 7.05167425 4.08852536 12.69991149 +Pt 2.83447792 6.54818857 12.56566435 +Pt 5.67491351 6.52630611 12.60768954 +Pt 8.49197025 6.54308794 12.57752339 +Pt 0.00095716 0.04478897 14.84843452 +Pt 2.84301798 0.04379367 14.8989752 +Pt 5.65821403 -0.0020594 14.87417152 +Pt 1.41073105 2.48038471 14.90912765 +Pt 4.2551802 2.48360085 15.1318209 +Pt 7.10864007 2.43052268 15.12030023 +Pt 2.79247204 4.93340902 14.88172178 +Pt 5.64106932 4.95558154 15.08800803 +Pt 8.50648398 4.92870153 14.91516269 +C 5.6668591 1.81014919 17.72098918 +C 7.05849059 2.19379655 17.19850643 +C 4.51940426 2.56168838 17.09205851 +H 5.64000357 1.94350089 18.81518856 +H 5.4887755 0.73760679 17.53203794 +H 7.37668945 3.16382564 17.58390664 +H 7.79701888 1.43724642 17.46912749 +H 3.60005582 2.63707817 17.68307333 +H 5.00065646 3.84681037 17.24097884 +O 4.65223668 5.88459028 17.61618894 +N 5.54207883 4.92324763 17.08262022 +H 4.87341494 5.89822531 18.5669148 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 405, +label = "CCO[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37514e-15,'m^2/(molecule*s)'), n=0.348147, Ea=(-37.498,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.042, dn = +|- 0.0053007, dEa = +|- 0.0333837 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00997522 1.64166328 12.59630279 +Pt 2.83001901 1.63434717 12.59025731 +Pt 5.67639517 1.64482208 12.62778366 +Pt 1.42184508 4.06205456 12.63570574 +Pt 4.24120073 4.09003818 12.57620818 +Pt 7.07993264 4.06975297 12.62540738 +Pt 2.85520281 6.54805517 12.63624081 +Pt 5.66433194 6.54088892 12.58720985 +Pt 8.47378143 6.5527749 12.61572899 +Pt -0.05975683 -0.00826897 14.93725753 +Pt 2.94562405 -0.06485032 14.93596499 +Pt 5.66841893 -0.02005111 14.94389162 +Pt 1.39028027 2.51501071 14.94242151 +Pt 4.22384713 2.47096229 14.89586316 +Pt 6.9885555 2.50062127 15.02548716 +Pt 2.82924439 4.90654212 14.93996977 +Pt 5.63255486 4.91513179 14.88595805 +Pt 8.51634073 4.91505584 14.93684403 +O 7.3223479 2.20840754 17.16887952 +C 7.35824608 3.31735677 18.07386205 +C 5.96176526 3.80125559 18.43661414 +H 7.87337554 2.96228846 18.97878111 +H 7.95613907 4.13842975 17.65045672 +H 5.44269838 4.1832324 17.5514465 +H 5.36482317 2.98692198 18.85514517 +H 6.0228382 4.60447412 19.1790834 +N 2.06014505 0.45354068 16.89137299 +N 0.88188906 1.12817473 16.40200049 +H 2.64988295 1.09612714 17.42181551 +H 1.80709193 -0.36299952 17.44930154 +H -0.0101273 1.61033186 17.03869 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 406, +label = "CC[Pt] + OC=[Pt] <=> CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.87716e-19,'m^2/(molecule*s)'), n=2.37327, Ea=(129.086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01223, dn = +|- 0.00156568, dEa = +|- 0.00986062 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01267044 1.6070689 12.62998808 +Pt 2.81613404 1.63288655 12.57786884 +Pt 5.65183262 1.63229923 12.59337069 +Pt 1.40224924 4.08451437 12.57303728 +Pt 4.25182541 4.09772538 12.63789976 +Pt 7.0408556 4.0965868 12.63507631 +Pt 2.83695858 6.546489 12.6353133 +Pt 5.63313194 6.52222424 12.661795 +Pt 8.4815782 6.53534065 12.58316499 +Pt -0.04528868 0.01138062 15.13362481 +Pt 2.81521824 0.00996877 14.89317383 +Pt 5.61798935 -0.00483147 14.91479086 +Pt 1.39456281 2.46165174 14.91263273 +Pt 4.20789554 2.43059433 14.90387455 +Pt 7.05571931 2.44307791 14.91445097 +Pt 2.77285444 4.8866269 14.91006203 +Pt 5.63603889 4.89503671 15.14818914 +Pt 8.48389195 4.89871134 14.91046756 +C 4.87070999 4.15436732 18.03653813 +C 5.67789227 5.00205649 17.101207 +H 5.31347656 3.14905727 18.04066479 +H 3.83329199 4.04472551 17.71638992 +H 4.90500447 4.54590775 19.05933729 +H 6.60748659 5.40017483 17.51773821 +H 4.95252745 6.28993471 17.26924524 +O -1.1025609 -0.16839093 17.86647913 +C 0.08530518 -0.04142111 17.15822049 +H 0.75523976 0.71804311 17.57641408 +H -1.02899492 0.29888684 18.71313159 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 407, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36559e-20,'m^2/(molecule*s)'), n=2.24244, Ea=(69.903,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04634, dn = +|- 0.00583582, dEa = +|- 0.0367539 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02303737 1.6125775 12.69064945 +Pt 2.87293978 1.6703112 12.59045528 +Pt 5.68903735 1.64423736 12.612877 +Pt 1.45579994 4.09965328 12.58158975 +Pt 4.31303481 4.105229 12.63186989 +Pt 7.0782257 4.09535564 12.67031936 +Pt 2.87981752 6.53355971 12.62718469 +Pt 5.67849867 6.52692535 12.66326577 +Pt 8.52838608 6.54401816 12.55688767 +Pt 0.03688176 0.09712438 15.12915396 +Pt 2.95212825 0.07980528 14.82191813 +Pt 5.74594653 -0.01499832 14.90221363 +Pt 1.41001528 2.46073423 14.90757933 +Pt 4.26940325 2.40304634 14.97390836 +Pt 7.07159087 2.48443204 15.11551089 +Pt 2.81690112 4.81278276 14.92231273 +Pt 5.93012171 5.11884591 15.42272993 +Pt 8.59657693 4.93003758 14.86294117 +C 4.7509969 3.25133998 16.89569353 +C 6.20447908 3.4684798 16.69311229 +C 4.1369331 4.47649536 16.3471865 +H 4.32811589 2.69818464 17.73630901 +H 6.87400785 3.54767378 17.55233197 +C 5.57517616 6.93705681 17.98568097 +C 4.99167178 6.44843749 16.68849795 +H 6.4670695 7.53748191 17.78201704 +H 4.84843084 7.56063666 18.5152808 +H 5.86171322 6.10031264 18.6311591 +H 4.04586088 5.56580441 17.0761624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 408, +label = "O=C(O)[Pt] + O=C[Pt] <=> O=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48587e-16,'m^2/(molecule*s)'), n=1.33532, Ea=(179.973,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02917, dn = +|- 0.00370446, dEa = +|- 0.0233306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,S} {8,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {5,S} {6,D} {9,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *1 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01722946 1.63318457 12.62544124 +Pt 2.85347273 1.62428711 12.59888098 +Pt 5.67007732 1.64256838 12.62667146 +Pt 1.43015633 4.07295267 12.5761894 +Pt 4.26769772 4.07655381 12.61535925 +Pt 7.08020105 4.0908406 12.60530102 +Pt 2.84746428 6.53585259 12.58686665 +Pt 5.67532724 6.50858547 12.62414257 +Pt 8.51047019 6.54110198 12.58065961 +Pt 0.05688283 -0.0551706 14.93756564 +Pt 2.86455181 -0.03098527 14.92243292 +Pt 5.6921803 -0.01226556 14.90894147 +Pt 1.47133777 2.42229619 14.90622142 +Pt 4.23279914 2.44574178 15.01629786 +Pt 7.18775718 2.40077683 14.94726635 +Pt 2.83631209 4.91117792 14.89476722 +Pt 5.6918363 4.84881484 15.06251555 +Pt 8.5525552 4.91362313 14.87536704 +O 5.89945921 4.81531861 18.00998825 +O 6.95257834 3.09020781 16.99523032 +C 5.94579603 3.88742449 17.00894597 +H 6.72832712 4.76493706 18.52417612 +O 4.39941948 1.97140552 17.8466243 +C 4.32295697 2.96490624 17.14047946 +H 3.56994592 3.76182295 17.28409116 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 409, +label = "O=C(O)[Pt] + O=C(O)[Pt] <=> O=C(O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56254e-18,'m^2/(molecule*s)'), n=2.38292, Ea=(184.756,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04233, dn = +|- 0.00534183, dEa = +|- 0.0336427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +6 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01602234 1.62992648 12.61693398 +Pt 2.85484798 1.64320565 12.56971161 +Pt 5.70090625 1.631606 12.59539799 +Pt 1.42149806 4.10255531 12.64363473 +Pt 4.2903059 4.08772596 12.61992759 +Pt 7.0995685 4.07084469 12.61213331 +Pt 2.86711553 6.52784706 12.59107115 +Pt 5.68813347 6.51111666 12.61289059 +Pt 8.51969105 6.52783382 12.59064771 +Pt 0.07012602 -0.02254257 14.92522157 +Pt 2.88309704 0.0199315 14.87699384 +Pt 5.74520325 -0.01811866 14.88984117 +Pt 1.48604744 2.41880499 14.92490985 +Pt 4.28515086 2.42545187 14.89782327 +Pt 7.12180134 2.42035469 15.03032668 +Pt 2.94524367 4.89080907 14.93910343 +Pt 5.77496125 4.86981981 15.07387166 +Pt 8.6255404 4.87971494 14.9486194 +O 5.94560794 5.16453818 18.0251803 +O 7.90581716 5.1013919 16.98027565 +C 6.70375868 4.6614625 17.01061398 +H 5.09619486 4.69184216 18.038884 +O 5.36656487 2.46014194 17.46808089 +O 7.61722388 2.31273301 17.88938507 +C 6.72067399 2.77295308 17.20719928 +H 5.35900496 1.71503856 18.09985957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 410, +label = "C=CC=[Pt] + C$[Pt] <=> C=CC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.28668e-14,'m^2/(molecule*s)'), n=1.68701, Ea=(175.636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03623, dn = +|- 0.00458584, dEa = +|- 0.0288815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *1 C u0 p0 c0 {10,Q} +10 *2 X u0 p0 c0 {9,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04619762 1.65692524 12.65316753 +Pt 2.79288143 1.59351897 12.61371815 +Pt 5.67333912 1.65992242 12.62477566 +Pt 1.41374832 4.08177339 12.58700396 +Pt 4.24935263 4.09635049 12.60497799 +Pt 7.07294453 4.0938121 12.61869491 +Pt 2.82242378 6.54642851 12.58733161 +Pt 5.64875036 6.5246204 12.66762225 +Pt 8.47913281 6.56564392 12.59818924 +Pt -0.04577321 0.0386539 14.93155498 +Pt 2.79699534 0.0460575 15.15223337 +Pt 5.68874127 0.05465795 14.90982114 +Pt 1.40296538 2.45258827 14.95031936 +Pt 4.15722927 2.41859731 14.8727489 +Pt 7.10303482 2.49066694 15.1993239 +Pt 2.83105225 4.92298212 14.90726635 +Pt 5.56267154 4.85355576 15.06366561 +Pt 8.62562945 4.92260337 14.89504227 +C 5.6150109 3.18675899 17.84111054 +C 5.95743848 3.59017602 19.07906363 +C 6.28905745 3.59590794 16.62087147 +H 4.79203603 2.48279297 17.71275611 +H 5.41298616 3.23537844 19.94477061 +H 6.7758902 4.27981929 19.25019687 +H 7.10111258 4.71333235 16.96794412 +C 7.22178648 5.6320407 16.04108905 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 411, +label = "O=C=C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41258e-05,'m^2/(molecule*s)'), n=-0.222756, Ea=(153.614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04873, dn = +|- 0.00613009, dEa = +|- 0.0386071 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00744126 1.65329807 12.63200866 +Pt 2.86288495 1.62236182 12.65814698 +Pt 5.67349345 1.65162699 12.62797805 +Pt 1.40532997 4.101724 12.63195446 +Pt 4.24795391 4.07528267 12.59165044 +Pt 7.10187039 4.10161623 12.61257665 +Pt 2.84823845 6.54508312 12.58465317 +Pt 5.68892889 6.55439025 12.62992658 +Pt 8.5043127 6.55409651 12.630894 +Pt 0.04071121 0.0196916 14.91874567 +Pt 2.87420254 -0.03960957 15.16752318 +Pt 5.74125572 0.01757527 14.90986168 +Pt 1.48043398 2.42716772 14.94094075 +Pt 4.22341543 2.41276398 15.07158565 +Pt 7.18621145 2.46967391 15.02141518 +Pt 2.86827962 4.91844623 14.90463886 +Pt 5.64696282 4.94295881 14.90368181 +Pt 8.60565387 4.930455 15.0328104 +O 4.49742862 2.70710924 18.03417466 +C 6.13027349 3.58581896 16.37483257 +C 4.98079721 2.93264146 16.96936457 +H 6.97283309 4.30504713 17.03582816 +O 6.92740063 7.15233392 18.04107937 +C 8.09036335 5.30485295 16.94367051 +C 7.37563014 6.57728258 17.08496805 +H 8.80203705 5.04707733 17.73315261 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 412, +label = "[Pt]CCC[Pt] + CC(O)=[Pt] <=> [Pt]CCC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.20754e-05,'m^2/(molecule*s)'), n=-1.19909, Ea=(102.796,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01538, dn = +|- 0.00196642, dEa = +|- 0.0123844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02791646 1.63631767 12.62844538 +Pt 2.85742798 1.63770881 12.62976308 +Pt 5.66666827 1.61332146 12.7132266 +Pt 1.42125579 4.07075225 12.57715865 +Pt 4.24867564 4.03537273 12.62601284 +Pt 7.06826102 4.05333963 12.59277189 +Pt 2.81424718 6.54185579 12.62775113 +Pt 5.65423229 6.53704387 12.55832621 +Pt 8.50973172 6.54570358 12.60664361 +Pt 0.00596626 -0.01386762 14.92430504 +Pt 2.79874076 -0.03157714 14.89031682 +Pt 5.64299192 -0.11767703 15.13701799 +Pt 1.41654203 2.42126405 14.90681608 +Pt 4.29182478 2.40487884 15.15496161 +Pt 7.10823555 2.4702516 15.13537451 +Pt 2.8415622 4.86733253 14.89351207 +Pt 5.66123519 4.92838008 14.86699769 +Pt 8.48837471 4.86659708 14.84390895 +C 5.63268898 3.11352915 17.75005712 +C 7.0411865 2.83141295 17.19911488 +C 4.52159234 2.36696375 17.07790564 +H 5.39554918 4.18232038 17.61272519 +H 5.61492036 2.9193151 18.83337598 +H 7.69822207 3.67179105 17.40541333 +H 7.46636433 1.94715513 17.66944496 +H 3.65102637 2.09384166 17.68033084 +H 5.22835507 0.94343369 17.31298512 +O 6.77268513 -0.42409659 17.82731719 +C 4.49636197 -0.9786856 17.95437391 +C 5.55254609 -0.18359856 17.21285614 +H 3.49471274 -0.76205494 17.58176332 +H 4.70469163 -2.04395575 17.84404495 +H 4.55260498 -0.73129585 19.0213635 +H 7.49070544 -0.1790542 17.20669868 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 413, +label = "NN[Pt] + O[Pt] <=> O=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.25968e-19,'m^2/(molecule*s)'), n=2.0342, Ea=(-1.35699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07955, dn = +|- 0.00986136, dEa = +|- 0.0621066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01870079 1.62225498 12.62251888 +Pt 2.8213113 1.64699902 12.55535027 +Pt 5.67099802 1.62452035 12.62150364 +Pt 1.38076473 4.09779574 12.6625311 +Pt 4.26670236 4.09940711 12.65996878 +Pt 7.07012172 4.06264166 12.61501342 +Pt 2.82437041 6.51934739 12.59602185 +Pt 5.65367061 6.52157354 12.58561599 +Pt 8.48574829 6.52211646 12.583352 +Pt -0.00458278 -0.07737081 14.91996127 +Pt 2.81720091 0.02904972 14.84969751 +Pt 5.63886298 -0.08031075 14.9117268 +Pt 1.41836626 2.3828564 14.93444596 +Pt 4.20512796 2.38793486 14.91884371 +Pt 7.05981366 2.29555685 15.01875114 +Pt 2.81787866 4.8495589 14.95311987 +Pt 5.61396711 4.82372148 14.9887692 +Pt 8.51569719 4.81673893 14.98322094 +N 5.99349015 2.16413007 17.90120923 +N 7.04919503 2.64060427 17.11013596 +H 5.11735859 2.54539787 17.54572453 +H 5.93914153 1.14593449 17.88705394 +H 7.91256592 2.25005816 17.48475603 +O 7.07148086 5.03126996 16.4902781 +H 7.06907985 3.9033664 16.96878491 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 414, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15196e-13,'m^2/(molecule*s)'), n=1.79193, Ea=(167.318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01985, dn = +|- 0.00253256, dEa = +|- 0.01595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02849373 1.64939725 12.62540914 +Pt 2.80866884 1.64551539 12.59115351 +Pt 5.65462833 1.65336281 12.62046593 +Pt 1.40823833 4.06310397 12.6423807 +Pt 4.22679378 4.09734656 12.59398671 +Pt 7.05644029 4.0794063 12.62505199 +Pt 2.84739634 6.55430221 12.64082139 +Pt 5.64169637 6.54909168 12.59071548 +Pt 8.49958689 6.5327921 12.55540434 +Pt -0.08381913 0.01415398 14.99946527 +Pt 2.84580744 -0.01081563 14.85981949 +Pt 5.59318098 0.01433549 14.91929498 +Pt 1.3558493 2.51757287 15.00281246 +Pt 4.15360423 2.48244356 14.91053907 +Pt 6.90774391 2.54493206 15.03461675 +Pt 2.77055493 4.93788154 14.93956142 +Pt 5.58973933 4.96422473 14.91477545 +Pt 8.44245578 4.95150002 14.92493379 +C 6.89366784 2.49222975 17.45293917 +H 7.49824297 3.18598303 18.04083208 +H 6.64024768 1.58382535 18.00430333 +H 5.95196455 2.9986096 17.23146504 +N 0.61958409 1.27441746 16.45216491 +H 1.33080281 0.86690736 17.06884964 +H -0.56922212 1.94167375 16.84139135 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 415, +label = "NC#[Pt] + vacantX <=> NC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.82195e-09,'m^2/(molecule*s)'), n=0.835311, Ea=(22.6871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02442, dn = +|- 0.00310873, dEa = +|- 0.0195787 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,T} +6 *3 X u0 p0 c0 +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {2,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01815997 1.6338336 12.63505797 +Pt 2.82970012 1.63054251 12.57925465 +Pt 5.6759822 1.63807984 12.62050807 +Pt 1.41777541 4.08365676 12.59690343 +Pt 4.25974647 4.09129069 12.62118464 +Pt 7.07843963 4.08363504 12.61492858 +Pt 2.83233623 6.53618159 12.60222223 +Pt 5.65650529 6.51721008 12.63554974 +Pt 8.49472623 6.53700891 12.59689904 +Pt 0.00914312 -0.00124021 14.93950885 +Pt 2.84523291 0.02279818 14.92898167 +Pt 5.66671469 -0.01273682 14.93033702 +Pt 1.4473713 2.4431204 14.92831263 +Pt 4.21972206 2.43043366 14.91557382 +Pt 7.12858915 2.41325398 15.06810042 +Pt 2.82783633 4.90505265 14.93087142 +Pt 5.66067023 4.95795484 15.07437937 +Pt 8.53444992 4.92186336 14.93461172 +N 6.65931479 3.82563115 17.65648872 +C 6.5518787 3.77349221 16.33889696 +H 7.17392739 3.11615654 18.16126576 +H 6.30803899 4.61977346 18.17493864 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 416, +label = "O=C(O)O[Pt] + NN[Pt] <=> NN=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.7918e-19,'m^2/(molecule*s)'), n=2.5303, Ea=(13.0758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0092, dn = +|- 0.00117995, dEa = +|- 0.00743129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02113986 1.59330201 12.6034161 +Pt 2.80978532 1.58660643 12.60254784 +Pt 5.63721313 1.59787995 12.60227343 +Pt 1.40129697 4.08598254 12.55590157 +Pt 4.22153831 4.05160884 12.58904136 +Pt 7.06256902 4.0474408 12.57737533 +Pt 2.84300317 6.54105409 12.68747058 +Pt 5.64709148 6.50198679 12.61750587 +Pt 8.4517787 6.52702089 12.64066332 +Pt -0.07658366 -0.1262674 15.05532875 +Pt 2.72466364 -0.06283587 15.08267059 +Pt 5.56942369 -0.07567853 14.96746915 +Pt 1.36965868 2.45530237 14.84788406 +Pt 4.17891606 2.35323488 14.93027585 +Pt 7.02893912 2.34844429 14.91512157 +Pt 2.75565782 4.81925754 14.93287362 +Pt 5.6151724 4.72464178 14.88169292 +Pt 8.44269205 4.8402485 14.90398904 +O 7.35308585 5.77052872 18.79244825 +O 5.77678976 4.90290103 17.48226713 +O 7.47268996 3.56902513 18.19544013 +C 6.88514949 4.64051423 18.13620286 +H 8.18614471 5.51594164 19.21924724 +N 1.04830843 0.78764849 17.65480904 +N 1.14725409 -0.12735988 16.70756705 +H 0.71859882 1.7293453 17.45367772 +H 1.5321654 0.59609675 18.52665837 +H 1.37113056 -1.2899421 17.20695231 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 417, +label = "[Pt]C=CC=[Pt] + OCC[Pt] <=> [Pt]C=CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40848e-11,'m^2/(molecule*s)'), n=0.429702, Ea=(173.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03578, dn = +|- 0.00452987, dEa = +|- 0.028529 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01572672 1.64004566 12.62455448 +Pt 2.82820352 1.66541516 12.5599303 +Pt 5.67329617 1.63773824 12.62099456 +Pt 1.39055955 4.10671543 12.64670414 +Pt 4.2667368 4.10644443 12.64360555 +Pt 7.07658588 4.0805027 12.6505574 +Pt 2.83097228 6.53404043 12.60122376 +Pt 5.66024523 6.52960529 12.59352557 +Pt 8.49259688 6.52749454 12.59621455 +Pt 0.01697886 -0.04364638 14.91923173 +Pt 2.82838759 0.07186368 14.85143791 +Pt 5.63737904 -0.0460261 14.91589241 +Pt 1.421695 2.45032514 14.92804346 +Pt 4.23232318 2.45223326 14.92265214 +Pt 7.07422507 2.31779468 15.0681402 +Pt 2.82418034 4.894171 14.94883218 +Pt 5.67544743 4.90008816 15.07662402 +Pt 8.46281587 4.88962339 15.08937072 +C 7.0265417 3.81103398 17.51960027 +C 7.06059773 4.94480371 16.63015536 +C 7.02951048 2.53862745 17.02833771 +H 6.98531222 3.98637643 18.5961233 +H 6.99339996 1.66978564 17.67864457 +H 7.06093065 5.94618548 17.16050414 +O 4.90214821 1.06213993 19.28845949 +C 4.34473752 -0.19473129 18.80092955 +C 2.92821342 -0.02552166 18.40917604 +H 4.46905408 -0.98397029 19.55099399 +H 4.97411312 -0.44476483 17.93552966 +H 2.12812635 -0.46361558 18.9957652 +H 2.66977989 0.79815896 17.75174996 +H 4.32760084 1.37753913 20.00148628 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 418, +label = "CCC(=O)[Pt] + [Pt]C=N <=> CCC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34672e-13,'m^2/(molecule*s)'), n=1.25499, Ea=(137.026,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01267, dn = +|- 0.00162206, dEa = +|- 0.0102157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {9,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *1 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0125606 1.58908549 12.62357805 +Pt 2.84592981 1.63833225 12.64596923 +Pt 5.64402238 1.6402356 12.59761099 +Pt 1.42352631 4.08878474 12.62366836 +Pt 4.23583839 4.09324526 12.60119406 +Pt 7.0609709 4.09395731 12.59777553 +Pt 2.82244103 6.5358009 12.59452846 +Pt 5.64603022 6.52386825 12.64738866 +Pt 8.47202924 6.53272297 12.57905161 +Pt -0.01056397 0.05078197 15.00826013 +Pt 2.8061408 -0.03276902 14.93597367 +Pt 5.59936549 -0.00604542 14.86832402 +Pt 1.38866365 2.46898784 14.95149815 +Pt 4.20222349 2.42967292 14.9754113 +Pt 7.09343164 2.45220718 14.87648017 +Pt 2.78368533 4.90446035 14.99192646 +Pt 5.66642347 4.83211779 15.03973845 +Pt 8.46900008 4.90134765 14.92053476 +O 4.60966336 3.11405997 17.02805393 +C 5.7933801 4.86436577 18.16419807 +C 7.07464716 4.0745799 18.45677056 +C 5.00444368 4.3365125 16.95566773 +H 5.11835607 4.79404707 19.02742221 +H 6.01677492 5.91931165 17.99946813 +H 7.81290776 4.21866647 17.66438645 +H 7.50897444 4.42306806 19.3968208 +H 6.87157952 3.00559902 18.54723654 +N 3.78319282 6.7450996 16.87897461 +C 3.43149825 5.45805553 16.88403391 +H 2.84675027 5.08813295 17.73452701 +H 3.48749976 7.35918543 17.6339807 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 419, +label = "NO[Pt] + O[Pt] <=> O=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44975e-12,'m^2/(molecule*s)'), n=1.76697, Ea=(139.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0857, dn = +|- 0.0105934, dEa = +|- 0.0667167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {5,S} {8,S} +5 *3 N u0 p1 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02479562 1.64103014 12.61910141 +Pt 2.83110232 1.64009556 12.6207105 +Pt 5.65023923 1.6153926 12.63578117 +Pt 1.40401646 4.08086874 12.57825195 +Pt 4.24494752 4.07736203 12.59389416 +Pt 7.05707884 4.07852872 12.59213021 +Pt 2.80936039 6.54360987 12.61287949 +Pt 5.65031601 6.5160899 12.60730256 +Pt 8.49353361 6.54392087 12.61856102 +Pt -0.00075119 0.0035334 14.91399092 +Pt 2.77490412 0.0051195 14.91927824 +Pt 5.62277669 -0.01463579 15.00582083 +Pt 1.39123024 2.45461617 14.93197455 +Pt 4.11955997 2.40734973 14.96895812 +Pt 7.15632395 2.40498158 14.96647476 +Pt 2.80120518 4.89083503 14.88224513 +Pt 5.63610965 5.02250758 14.98936572 +Pt 8.47146916 4.88701049 14.88603497 +O 5.64009307 3.27149694 16.07088178 +N 4.97168608 1.17738547 18.57977413 +H 5.67229258 0.86747411 19.26078891 +H 5.36952645 2.03053891 18.17196969 +O 5.67487425 -0.2791712 16.99378943 +H 4.84491568 0.05760664 17.46648776 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 420, +label = "CN=[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.86156e-14,'m^2/(molecule*s)'), n=1.51471, Ea=(124.752,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01557, dn = +|- 0.00199023, dEa = +|- 0.0125344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01487059 1.5984755 12.64210538 +Pt 2.84369071 1.61309445 12.61990259 +Pt 5.67535173 1.6254219 12.58963187 +Pt 1.40644419 4.08911797 12.61724354 +Pt 4.26905348 4.07956504 12.61792318 +Pt 7.10108417 4.07703655 12.60009052 +Pt 2.86614759 6.53760832 12.63666099 +Pt 5.66285973 6.53238797 12.61990481 +Pt 8.51064451 6.51979031 12.6006899 +Pt 0.01699863 0.00921304 15.15646229 +Pt 2.87708853 0.08440867 14.92174082 +Pt 5.70663868 -0.00286951 14.90824265 +Pt 1.44270304 2.46277136 14.93453154 +Pt 4.27027036 2.43369562 14.93042457 +Pt 7.09927917 2.41837673 14.91766222 +Pt 2.84106049 4.87142072 14.93571872 +Pt 5.61293159 4.81116087 14.91880078 +Pt 8.59715617 4.8463445 15.05715767 +N 6.98718815 5.77026492 16.10331419 +C 6.70997461 5.92675159 17.43480706 +H 6.4191123 5.02633456 17.98087954 +H 7.33662282 6.63298578 17.98305732 +H 5.50092905 6.58800966 17.37094888 +O -0.87330342 -0.69942501 17.86978441 +C 0.13208921 -0.08737232 17.18417746 +H 0.38227973 0.84799622 17.69612692 +H -1.21478998 -1.4435674 17.32985001 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 421, +label = "NC=[Pt] + C[Pt] <=> C=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.82564e-19,'m^2/(molecule*s)'), n=2.55994, Ea=(146.44,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01612, dn = +|- 0.00206053, dEa = +|- 0.0129771 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00322221 1.63080457 12.58247887 +Pt 2.82334407 1.63412434 12.57445054 +Pt 5.65453411 1.62978913 12.58158431 +Pt 1.38232652 4.09787136 12.64024161 +Pt 4.25888874 4.08887195 12.62563312 +Pt 7.07648995 4.10110313 12.66042203 +Pt 2.82494748 6.53076498 12.5934925 +Pt 5.65563504 6.51378809 12.63025423 +Pt 8.48478373 6.5184419 12.62703246 +Pt -0.02395854 0.00123265 14.9145698 +Pt 2.81284364 0.01440301 14.90648115 +Pt 5.6534554 0.00156524 14.91176321 +Pt 1.41264965 2.41551194 14.91589519 +Pt 4.22265516 2.42548256 14.9183038 +Pt 7.0521986 2.41821364 14.89533389 +Pt 2.82874992 4.88731458 14.91670682 +Pt 5.60939841 4.89130997 15.11929913 +Pt 8.47209612 4.87386719 15.11207306 +N 5.0110694 5.77078872 17.95323761 +C 5.6918702 4.82506573 17.2032015 +H 4.16836866 5.46424181 18.41914995 +H 4.94522859 6.7070406 17.5718521 +H 5.49610499 3.81447552 17.56383872 +C 8.41568034 4.9047381 17.03971905 +H 8.5637731 3.98430013 17.60441552 +H 8.56513612 5.83853414 17.58218063 +H 6.85988051 4.97020377 17.26851947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 422, +label = "NC[Pt] + O=C(O)[Pt] <=> NC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20438e-19,'m^2/(molecule*s)'), n=2.67114, Ea=(134.328,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0182, dn = +|- 0.00232379, dEa = +|- 0.0146352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00012882 1.63223552 12.57419117 +Pt 2.83321733 1.63360199 12.57843716 +Pt 5.66754945 1.63257484 12.58518728 +Pt 1.42982834 4.09196269 12.61078736 +Pt 4.25075641 4.09791527 12.65127679 +Pt 7.06502241 4.0964324 12.63210347 +Pt 2.83565307 6.51841738 12.62167593 +Pt 5.66624125 6.51524611 12.63373676 +Pt 8.49983851 6.53642959 12.5947847 +Pt 0.00699176 0.02033554 14.90592351 +Pt 2.84763075 0.02029103 14.91179543 +Pt 5.66732907 0.01144787 14.91668087 +Pt 1.41805585 2.44549027 14.90516871 +Pt 4.24570777 2.44046444 14.89970289 +Pt 7.09706703 2.43818124 14.91057511 +Pt 2.81203729 4.91619476 15.0867161 +Pt 5.6991171 4.90523858 15.11287762 +Pt 8.51914234 4.90594044 14.92091303 +N 6.13824613 5.75069105 17.92476159 +C 5.61593938 4.79185877 17.13516612 +H 5.71052514 3.7945395 17.56844972 +H 4.21843095 4.86682857 17.11813156 +H 6.18948808 6.70972595 17.61295342 +H 6.41134574 5.5548254 18.87688454 +O 2.5516894 3.69992389 17.85760388 +O 2.59279896 5.96647096 17.90110226 +C 2.9493132 4.92604681 17.37718863 +H 2.83771184 3.01564756 17.21732623 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 423, +label = "CC(C)=[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1772e-09,'m^2/(molecule*s)'), n=1.77301, Ea=(198.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03773, dn = +|- 0.00477142, dEa = +|- 0.0300503 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00433488 1.59986791 12.59807055 +Pt 2.82164673 1.58582363 12.5561021 +Pt 5.67724252 1.60325975 12.59424943 +Pt 1.42649899 4.06128441 12.58555678 +Pt 4.2697395 4.08736129 12.61454753 +Pt 7.07336185 4.06005227 12.66670975 +Pt 2.82778559 6.52559552 12.63886776 +Pt 5.67810874 6.47574767 12.64827443 +Pt 8.53330424 6.52146665 12.63847378 +Pt 0.09234002 -0.11976676 14.94198478 +Pt 2.86433794 -0.05269773 14.93501086 +Pt 5.66496815 -0.00457253 15.14462788 +Pt 1.44316671 2.39802917 14.9066681 +Pt 4.18719349 2.41150639 14.80296698 +Pt 7.14628482 2.37260111 14.97297865 +Pt 2.82259325 4.85458671 14.92833531 +Pt 5.69263665 4.78089313 15.23253232 +Pt 8.53577253 4.86367115 14.91889325 +C 6.77142445 5.1288881 17.99297132 +C 5.17107994 3.2124332 17.7167677 +C 5.798542 4.35055925 17.16258494 +H 6.58797443 6.20310959 17.90257149 +H 7.79686236 4.97231444 17.62827004 +H 6.72124981 4.83409742 19.04654587 +H 5.22296742 3.10869391 18.80350259 +H 4.22349377 2.87823759 17.29082708 +H 5.87271009 2.17318797 17.2020924 +C 7.52643385 0.54111104 17.50541221 +C 8.57244712 1.18035851 18.08750331 +C 6.64189026 1.13046039 16.50742031 +H 7.25330985 -0.45252934 17.85933682 +H 8.86228874 2.17974796 17.78250223 +H 9.15691536 0.70125914 18.86308737 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 424, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.48019e-17,'m^2/(molecule*s)'), n=2.64516, Ea=(32.9927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02981, dn = +|- 0.00378424, dEa = +|- 0.0238331 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00317356 1.59741621 12.60790629 +Pt 2.81918772 1.59784934 12.60393793 +Pt 5.65943514 1.58869235 12.5883837 +Pt 1.40840139 4.0275913 12.60137582 +Pt 4.2611443 4.05206782 12.62482778 +Pt 7.06011329 4.04964109 12.62549496 +Pt 2.84980352 6.51479953 12.64300798 +Pt 5.65750688 6.49146958 12.60438865 +Pt 8.46639926 6.51323139 12.64506603 +Pt -0.03837037 -0.13395625 14.98113686 +Pt 2.84711974 -0.13853281 14.97846249 +Pt 5.65181712 -0.10037048 14.94474909 +Pt 1.41133619 2.43002547 15.0387226 +Pt 4.24316382 2.32802197 14.90225869 +Pt 7.06698897 2.33135904 14.90994651 +Pt 2.79352546 4.80213052 14.91858487 +Pt 5.65072746 4.71845211 15.02945734 +Pt 8.50345478 4.79631746 14.93365165 +N 5.65269912 5.04511744 17.12151956 +N 4.61938649 4.50077067 17.90745419 +H 6.52739897 4.65399341 17.4702292 +H 5.65633064 6.40428218 17.0526957 +H 4.59801291 3.48243171 17.83564856 +H 3.73053556 4.86003932 17.55894242 +N 1.4047375 0.12843054 16.47477932 +C 1.40980264 1.47689161 16.92219756 +H 0.49936886 1.76063788 17.45500483 +H 2.32028324 1.74720294 17.46252363 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 425, +label = "CCC[Pt] + NN[Pt] <=> NN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6987e-18,'m^2/(molecule*s)'), n=1.75815, Ea=(137.336,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01727, dn = +|- 0.00220637, dEa = +|- 0.0138957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {14,S} {17,S} +13 N u0 p1 c0 {12,S} {15,S} {16,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 N u0 p1 c0 {14,S} {15,S} {16,S} +14 *4 N u0 p1 c0 {13,S} {17,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {14,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00896337 1.60645506 12.62932089 +Pt 2.82499352 1.62996585 12.59003503 +Pt 5.65405407 1.65086977 12.57404411 +Pt 1.45584624 4.09295474 12.65290001 +Pt 4.24774163 4.09986336 12.63448849 +Pt 7.06318765 4.089113 12.60376571 +Pt 2.82167894 6.54542162 12.59762552 +Pt 5.64113549 6.52023092 12.64174625 +Pt 8.47111827 6.528285 12.57270783 +Pt -0.07128833 0.02475817 15.02562791 +Pt 2.78357215 0.00380884 14.91084452 +Pt 5.54734975 0.05182283 14.86031041 +Pt 1.3861145 2.43657483 14.95034713 +Pt 4.1992918 2.45781132 14.91265744 +Pt 7.06988617 2.41789689 14.91565821 +Pt 2.74022272 4.92426852 15.02063282 +Pt 5.756154 4.81612069 15.02334237 +Pt 8.48356706 4.89575386 14.91341527 +C 6.40432219 5.83463218 18.27715976 +C 6.75551598 5.36781179 19.69773715 +C 5.76543148 4.71104708 17.4579555 +H 5.74077746 6.70667691 18.3325637 +H 7.30576959 6.18163536 17.76229201 +H 5.85608176 5.07930658 20.24970229 +H 7.25236507 6.16420825 20.25795088 +H 7.42401016 4.5026858 19.67206704 +H 6.51216986 3.95197022 17.21422934 +H 4.9798289 4.17004112 18.00547522 +N 2.82739215 6.40406237 17.59640409 +N 3.60081411 6.02391114 16.53889438 +H 3.32872518 7.00402589 18.24819667 +H 1.90303063 6.76151137 17.3409387 +H 4.77650711 5.34996066 16.80210526 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 426, +label = "C=CO[Pt] + ON[Pt] <=> ONOC=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.15769e-15,'m^2/(molecule*s)'), n=0.847273, Ea=(69.8094,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02536, dn = +|- 0.00322719, dEa = +|- 0.0203248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *2 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *2 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00402257 1.65501753 12.58901624 +Pt 2.82583316 1.6494362 12.57756739 +Pt 5.66782704 1.65655143 12.59273469 +Pt 1.42085326 4.10516182 12.5847219 +Pt 4.25832278 4.1171935 12.61862731 +Pt 7.06977195 4.11801654 12.62525004 +Pt 2.83561309 6.561498 12.59958591 +Pt 5.66569786 6.52951435 12.65527266 +Pt 8.49779279 6.56309005 12.59527889 +Pt 0.00157115 0.07923529 14.93072456 +Pt 2.86696185 0.08986381 14.92584811 +Pt 5.67967281 0.05304538 14.93142806 +Pt 1.43449655 2.50988246 14.93042731 +Pt 4.24249481 2.4911309 14.88882533 +Pt 7.11070033 2.48551227 14.90842824 +Pt 2.82706148 4.96034547 14.92603528 +Pt 5.69830166 4.99405624 15.04863565 +Pt 8.54623066 4.96449397 14.91099739 +O 6.58411618 3.29507583 17.68939608 +C 5.79200391 2.45791187 18.37168046 +C 6.0358741 2.14545415 19.66244274 +H 4.98458045 1.97384255 17.81307498 +H 5.4702977 1.35972369 20.14615695 +H 6.85616419 2.60357907 20.2007996 +O 6.05986838 5.79896728 17.87716194 +N 5.63164654 4.75158684 17.08147351 +H 4.71919941 4.42328591 17.42103797 +H 5.75524788 5.61179614 18.78753613 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 427, +label = "[Pt]=CCC=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.72521e-08,'m^2/(molecule*s)'), n=0.431763, Ea=(110.042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158817, dEa = +|- 0.0100022 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {16,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {17,S} +11 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {10,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00670665 1.65494206 12.68026887 +Pt 2.80821335 1.64859707 12.64312492 +Pt 5.67912555 1.62580942 12.63839992 +Pt 1.41716168 4.0499411 12.62962534 +Pt 4.26066961 4.07103598 12.58104701 +Pt 7.09500876 4.10231224 12.57519211 +Pt 2.83245272 6.53996292 12.61252583 +Pt 5.65091054 6.57785705 12.61240295 +Pt 8.5326659 6.56239373 12.62480706 +Pt 0.00469697 -0.08054436 15.00982698 +Pt 2.89054231 -0.04992391 14.91901464 +Pt 5.73571595 -0.08236393 15.16301617 +Pt 1.44018521 2.36031449 15.23896188 +Pt 4.24113243 2.39689608 14.94068627 +Pt 7.0147321 2.55221851 14.93277138 +Pt 2.84524573 4.79502926 14.8752062 +Pt 5.66362616 4.93109395 14.87164635 +Pt 8.52464575 4.90846035 14.90579763 +C 7.2925996 1.27088623 17.45852531 +C 6.71891883 2.42950916 16.82984417 +C 7.23997243 0.01676396 16.63172623 +H 7.06503908 1.12790599 18.52370538 +H 8.51735828 1.62501969 17.42664647 +H 6.29687513 3.23392694 17.42875323 +H 7.27449324 -0.88823134 17.2402668 +O 2.23912181 1.25272958 17.79195739 +C 1.32035738 3.46141028 18.09835268 +C 1.42756246 2.21493137 17.25068966 +H 0.5077849 4.10328106 17.7571329 +H 1.1652701 3.20715447 19.1554595 +H 2.25327436 4.03129262 18.00544908 +H 2.57302771 1.53129295 18.66433984 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 428, +label = "C=CC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7745e-11,'m^2/(molecule*s)'), n=2.00289, Ea=(182.288,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05455, dn = +|- 0.00684271, dEa = +|- 0.0430952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0052755 1.62915324 12.63011757 +Pt 2.85613992 1.63998544 12.61001902 +Pt 5.67412105 1.63403515 12.62068585 +Pt 1.42720767 4.0843862 12.57633575 +Pt 4.26489574 4.09212384 12.60701619 +Pt 7.09323501 4.06450681 12.63554052 +Pt 2.84629228 6.55069685 12.62842479 +Pt 5.66771037 6.52776939 12.631777 +Pt 8.53803213 6.55071301 12.63545355 +Pt 0.10611596 -0.03788225 15.04167146 +Pt 2.85049405 0.00938531 14.93128328 +Pt 5.60905133 -0.02737595 15.06841205 +Pt 1.44434472 2.47294832 14.91026135 +Pt 4.19024644 2.47108645 14.98924108 +Pt 7.13356619 2.45796977 15.04840664 +Pt 2.80476791 4.90711689 14.89684023 +Pt 5.69590378 4.97965049 15.03597701 +Pt 8.53380519 4.91779831 14.91285751 +C 5.67321391 3.02127487 17.51708635 +C 5.60128874 3.56314433 18.727047 +C 5.59820382 3.31943073 16.1630885 +H 6.12956338 1.62063311 17.31931602 +H 5.4529541 4.63573713 18.83884858 +H 5.68047151 2.96759566 19.62833078 +O 8.40866581 -0.11671311 18.01441462 +C 7.93365499 0.21066699 16.96642894 +C 6.76076159 0.9044207 16.45724441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 429, +label = "NN[Pt] + N=[Pt] <=> N#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.17378e-13,'m^2/(molecule*s)'), n=1.3145, Ea=(63.7547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02808, dn = +|- 0.0035675, dEa = +|- 0.022468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01707568 1.62138722 12.60009818 +Pt 2.86086089 1.61089653 12.60671987 +Pt 5.70891381 1.63722169 12.65087271 +Pt 1.42383787 4.07716277 12.60431231 +Pt 4.26064607 4.07358651 12.59602677 +Pt 7.0944054 4.0481893 12.64157102 +Pt 2.84012811 6.53080523 12.60395137 +Pt 5.69013207 6.51974018 12.60952044 +Pt 8.46882345 6.54671504 12.62651309 +Pt -0.04256055 -0.10845465 14.91233357 +Pt 2.88037159 -0.03835019 15.17655123 +Pt 5.64904557 -0.0409895 14.92817785 +Pt 1.47923409 2.52524117 14.90537371 +Pt 4.30423302 2.43751015 14.92970757 +Pt 7.13104727 2.41639504 15.11419539 +Pt 2.85489466 4.87984621 14.91916921 +Pt 5.69425571 4.84163082 14.93020475 +Pt 8.50852724 4.91966025 14.93162204 +N 6.89027476 1.50106567 18.03404641 +N 7.78670481 2.08823407 17.12907325 +H 6.05257427 2.06753502 18.16386194 +H 6.61726515 0.58583924 17.6808683 +H 8.01366931 3.01451284 17.49362617 +N 1.27400525 0.88846104 16.05731341 +H 0.48709443 1.35277991 16.87609532 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 430, +label = "C=CC#[Pt] + O=CC=[Pt] <=> C=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81755e-10,'m^2/(molecule*s)'), n=1.82962, Ea=(169.202,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04549, dn = +|- 0.00573139, dEa = +|- 0.0360961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00275085 1.6745862 12.64983973 +Pt 2.87097454 1.67461389 12.62486101 +Pt 5.68285818 1.66220476 12.63525148 +Pt 1.42418682 4.11664117 12.57866793 +Pt 4.26076894 4.10904176 12.60380972 +Pt 7.08496691 4.08624446 12.65190505 +Pt 2.83920402 6.57690956 12.61335237 +Pt 5.64592501 6.57965389 12.6285611 +Pt 8.50343859 6.56714171 12.59118744 +Pt 0.04542583 0.02421014 15.05324164 +Pt 2.8620168 0.04243676 14.93564019 +Pt 5.64355543 0.01373353 14.98765908 +Pt 1.4929722 2.52056978 14.890363 +Pt 4.24008625 2.50048178 15.02630722 +Pt 7.20549054 2.55578299 15.17358236 +Pt 2.83744148 4.96052444 14.90580199 +Pt 5.68097911 4.99790463 14.9375729 +Pt 8.54615468 4.98935191 14.91682109 +C 5.52788026 3.77820854 17.60346653 +C 6.56656706 4.40019439 18.20005104 +C 5.61133977 2.93798098 16.41037399 +H 4.53239043 3.85187789 18.03858697 +H 7.57259299 4.34629217 17.80047995 +H 6.41084145 4.9926335 19.09281292 +O 6.15524825 -0.23591541 17.98036239 +C 6.37953152 0.55825085 17.08483558 +C 7.69110248 1.09758109 16.57203266 +H 5.61459884 1.61263284 16.98503498 +H 8.40424141 1.35125313 17.363305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 431, +label = "[Pt]CCC=[Pt] + C=C=C=[Pt] <=> [Pt]CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.16933e-08,'m^2/(molecule*s)'), n=0.592769, Ea=(205.951,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02716, dn = +|- 0.00345194, dEa = +|- 0.0217402 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00371093 1.63060337 12.61418406 +Pt 2.85365985 1.61151581 12.63583202 +Pt 5.68803908 1.63368254 12.63287124 +Pt 1.42238438 4.07460024 12.58514163 +Pt 4.24273164 4.04631059 12.6234987 +Pt 7.08892952 4.06727668 12.619013 +Pt 2.80858371 6.53346441 12.62807325 +Pt 5.68726655 6.53516559 12.60078486 +Pt 8.50725705 6.54642278 12.6298573 +Pt -0.00144742 -0.03568479 14.89845296 +Pt 2.73423937 -0.0954423 15.01271806 +Pt 5.73678587 0.03942491 15.06825111 +Pt 1.48207216 2.45357186 14.89792047 +Pt 4.31959539 2.45334893 15.05390302 +Pt 7.22915566 2.50852279 15.08140269 +Pt 2.85620274 4.89260954 14.93798131 +Pt 5.65235059 4.8650123 14.90332454 +Pt 8.55963898 4.91762851 14.89242442 +C 5.91247241 1.82064231 17.66492861 +C 7.23746361 2.4246121 17.17558432 +C 5.09712361 1.3012854 16.51065225 +H 5.31265635 2.57400553 18.19307814 +H 6.09355933 0.99361987 18.36629949 +H 7.37827995 3.44500095 17.5324087 +H 8.09243084 1.80858912 17.45608573 +H 4.08662583 0.71751636 17.00379107 +C 2.53026871 -0.93260434 19.37227373 +C 2.74908241 -0.5097155 18.13732479 +C 2.99509682 -0.09334705 16.95110582 +H 1.85597924 -0.4135583 20.04736907 +H 3.01086886 -1.8298287 19.75387902 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 432, +label = "[Pt]N=O + N=[Pt] <=> N#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25649e-06,'m^2/(molecule*s)'), n=0.423615, Ea=(132.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01002, dn = +|- 0.00128515, dEa = +|- 0.00809386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,D} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04894286 1.66330256 12.65137584 +Pt 2.81191973 1.60152872 12.62218633 +Pt 5.67614242 1.66444175 12.65341186 +Pt 1.39499659 4.08805005 12.60182667 +Pt 4.23022589 4.08814615 12.59974536 +Pt 7.05981698 4.0937457 12.60120772 +Pt 2.81479146 6.54575416 12.59087665 +Pt 5.64736134 6.56148141 12.60507628 +Pt 8.47552817 6.56022717 12.60371264 +Pt -0.05981354 0.02540597 14.92175091 +Pt 2.79700127 0.02882735 15.14204298 +Pt 5.65123199 0.02180107 14.91972591 +Pt 1.41774965 2.43157274 14.92905343 +Pt 4.17054864 2.43203863 14.92440667 +Pt 7.03851298 2.45024737 15.16607964 +Pt 2.79592378 4.90791369 14.90886669 +Pt 5.52021522 4.89937175 14.90920509 +Pt 8.56217653 4.89351516 14.91060538 +O 6.93292994 2.64778713 18.05498031 +N 7.00365906 3.22983209 17.00889189 +N 7.04279082 5.54565986 16.03822863 +H 7.02597248 4.49352021 16.90249237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 433, +label = "CCC=[Pt] + CC#[Pt] <=> CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.88262e-09,'m^2/(molecule*s)'), n=-0.158648, Ea=(274.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04522, dn = +|- 0.00569808, dEa = +|- 0.0358864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03093531 1.65213466 12.65525553 +Pt 2.8106653 1.59758451 12.61468087 +Pt 5.6867598 1.64619346 12.6168794 +Pt 1.44360914 4.07779538 12.5553438 +Pt 4.26462147 4.10603896 12.59040873 +Pt 7.07837019 4.08293601 12.61523369 +Pt 2.83793002 6.5459582 12.59307148 +Pt 5.67719505 6.54044903 12.67563957 +Pt 8.47864895 6.5728113 12.61857807 +Pt -0.01223387 0.0124747 14.94746454 +Pt 2.8402635 0.01708146 15.15702558 +Pt 5.72082356 0.01992336 14.92869011 +Pt 1.4227578 2.47837424 14.92360777 +Pt 4.2182669 2.44164491 14.84259904 +Pt 7.10321177 2.49881878 15.1784584 +Pt 2.86034263 4.91163725 14.92167315 +Pt 5.66838613 4.84748048 15.02020503 +Pt 8.60430685 4.91317742 14.81066878 +C 7.24499301 4.43522752 17.61513183 +C 7.01716851 4.1815524 19.09823993 +C 6.33189428 3.76423338 16.67797191 +H 8.30391303 4.38957685 17.33232772 +H 7.11540885 5.6812078 17.39451733 +H 7.30578915 3.15913003 19.36405055 +H 5.96496072 4.31377081 19.36620047 +H 7.6167118 4.86245557 19.70870975 +H 5.46377884 3.32290824 17.17726762 +C 2.77656918 0.62413223 18.1776271 +C 2.83900221 -0.2346026 16.98055738 +H 2.48840441 1.65031746 17.9274071 +H 2.08030129 0.20712774 18.91534051 +H 3.77327818 0.63447085 18.64246862 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 434, +label = "CC[Pt] + OCO[Pt] <=> CC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5349e-19,'m^2/(molecule*s)'), n=2.6638, Ea=(64.9177,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02199, dn = +|- 0.00280246, dEa = +|- 0.0176498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0238341 1.63428845 12.61722885 +Pt 2.85074205 1.65376099 12.5783882 +Pt 5.68811853 1.65573465 12.58550943 +Pt 1.43137512 4.10291883 12.57208296 +Pt 4.28401775 4.11379075 12.61709583 +Pt 7.07848875 4.1263997 12.64194066 +Pt 2.86550473 6.56373827 12.60833563 +Pt 5.67560703 6.53653501 12.65578643 +Pt 8.51701547 6.55366584 12.57989242 +Pt 0.0422546 0.10304817 14.97475252 +Pt 2.91434309 0.05619322 14.89069291 +Pt 5.70037845 0.04833895 14.90369495 +Pt 1.49371641 2.52559581 14.9151346 +Pt 4.29592681 2.4846794 14.90122541 +Pt 7.13324323 2.51126713 14.91072883 +Pt 2.87672858 4.93750609 14.88961947 +Pt 5.76443157 4.90999422 15.14286479 +Pt 8.58621813 4.95377996 14.92818156 +C 4.99662595 4.0208515 18.01064191 +C 5.75722427 4.99205685 17.15123572 +H 5.47370734 3.03020103 18.00098852 +H 3.95780586 3.89389189 17.70075509 +H 5.01336832 4.37260968 19.05116044 +H 6.75273868 5.21440336 17.54987091 +H 5.09733114 6.22160668 17.17148361 +O -0.29552726 0.12672667 19.37631206 +O 0.32288014 -0.06137231 17.13530411 +C -0.77341652 0.060954 18.05538011 +H -1.42315278 -0.81735223 18.00621423 +H -1.32234238 0.96091858 17.7552246 +H 0.19761869 0.95313877 19.4842722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 435, +label = "[Pt]C=CC#[Pt] + OC=[Pt] <=> OC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.84492e-18,'m^2/(molecule*s)'), n=1.47817, Ea=(58.3296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01413, dn = +|- 0.00180777, dEa = +|- 0.0113853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0233373 1.63738113 12.63231764 +Pt 2.83919212 1.60385598 12.61438482 +Pt 5.66708143 1.6443069 12.6566422 +Pt 1.45573259 4.06597999 12.55788314 +Pt 4.2692021 4.09109009 12.61465527 +Pt 7.06692658 4.0743518 12.61065401 +Pt 2.81687137 6.57268679 12.63504226 +Pt 5.68036292 6.52234458 12.68355608 +Pt 8.50222068 6.55104782 12.59730982 +Pt 0.033707 -0.00676834 14.96370546 +Pt 2.88202484 -0.09261459 15.10680632 +Pt 5.66805412 -0.0143197 15.08812066 +Pt 1.43908124 2.40090586 14.90161971 +Pt 4.20010169 2.54379514 14.9348161 +Pt 7.16387547 2.48323139 15.11904189 +Pt 2.86687515 4.95401751 14.90954079 +Pt 5.74140508 4.89834209 15.13656873 +Pt 8.60120757 4.84111005 14.79850593 +C 5.58456458 2.96548552 17.49156351 +C 6.48649619 3.76399672 16.69411176 +C 4.52419666 2.4329602 16.82658448 +H 5.79666879 2.76135204 18.53938176 +H 7.27994724 4.25413546 17.25490675 +O 4.47736271 -0.96490916 17.6294062 +C 4.31819553 -0.08271291 16.62290131 +H 4.14451613 1.05142373 17.10859616 +H 5.01862122 -1.72100664 17.31752966 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 436, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97834e-12,'m^2/(molecule*s)'), n=0.271937, Ea=(22.5394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05984, dn = +|- 0.00748784, dEa = +|- 0.0471582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03460216 1.62257155 12.65340114 +Pt 2.81592843 1.61693982 12.58957137 +Pt 5.65814869 1.64608185 12.63878195 +Pt 1.42049385 4.0618597 12.6050034 +Pt 4.25646718 4.07085938 12.6383771 +Pt 7.06233774 4.07243086 12.62667844 +Pt 2.85788762 6.55227355 12.62807081 +Pt 5.63626474 6.50393249 12.64879493 +Pt 8.48987593 6.54537163 12.58829469 +Pt -0.05979436 -0.04047515 15.15036304 +Pt 2.86891251 -0.09422773 14.92514253 +Pt 5.68555915 -0.00640515 14.92001363 +Pt 1.38589941 2.55544647 14.93233889 +Pt 4.19612598 2.4146747 14.98742169 +Pt 7.06223117 2.48998929 15.11904311 +Pt 2.84473447 4.93600142 14.91344554 +Pt 5.69483039 4.84957537 15.12806876 +Pt 8.5413402 4.93683273 14.86672731 +C 5.31240919 3.05550051 17.54043392 +C 6.35013878 3.65060722 16.72990372 +C 4.23202765 2.45460326 16.95011063 +H 5.40948974 3.09454006 18.62792332 +H 7.1715572 4.10886909 17.28360403 +N 1.8383271 1.14359799 17.41620365 +N 1.5141242 0.93083723 16.1448131 +H 1.85532933 0.27768611 17.96047901 +H 2.82211924 1.7311304 17.44930505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 437, +label = "C[Pt] + OO[Pt] <=> C=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.55251e-20,'m^2/(molecule*s)'), n=2.7201, Ea=(100.765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02068, dn = +|- 0.00263721, dEa = +|- 0.0166091 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01549122 1.65375369 12.65268747 +Pt 2.81889987 1.63931988 12.60714221 +Pt 5.68371519 1.64675086 12.64127525 +Pt 1.41601522 4.07900818 12.60273921 +Pt 4.24630601 4.08266039 12.59216446 +Pt 7.0750672 4.07609946 12.61831649 +Pt 2.82707377 6.54106449 12.58307604 +Pt 5.65951645 6.53946164 12.58127863 +Pt 8.49238364 6.54338749 12.57318134 +Pt -0.00063539 -0.04888288 14.90293026 +Pt 2.82690405 -0.0361474 14.92202854 +Pt 5.63547431 -0.0488359 14.92041879 +Pt 1.45042031 2.44291842 14.94962729 +Pt 4.24247628 2.43429143 14.92012859 +Pt 7.02443417 2.39493382 15.09887618 +Pt 2.838446 4.90484125 14.90940777 +Pt 5.64991488 4.90359128 14.91497358 +Pt 8.47763989 4.91211865 14.89256449 +C 7.06764904 2.42730514 17.06983676 +H 6.74941076 3.34294123 17.56864051 +H 6.79130247 1.51204646 17.59841285 +H 8.53324583 2.40560969 17.22040437 +O 1.84863313 1.57699414 18.03365252 +O 1.16553888 2.53762463 17.16912845 +H 1.90025064 0.78941824 17.44946052 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 438, +label = "O=C[Pt] + C=[Pt] <=> C#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68895e-13,'m^2/(molecule*s)'), n=1.62409, Ea=(146.974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01562, dn = +|- 0.00199647, dEa = +|- 0.0125737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01149025 1.643358 12.61008151 +Pt 2.83152266 1.63570569 12.61103598 +Pt 5.66368647 1.6409773 12.6307517 +Pt 1.4150895 4.09127046 12.59904323 +Pt 4.24182098 4.06850187 12.63125268 +Pt 7.07636149 4.07707477 12.61498893 +Pt 2.81060445 6.55119639 12.63104845 +Pt 5.66370858 6.54263657 12.58828261 +Pt 8.49106905 6.5423209 12.6094365 +Pt 0.02679598 0.00893827 14.92035942 +Pt 2.82405657 0.00127343 14.97685842 +Pt 5.68625065 -0.03646571 15.02608148 +Pt 1.40256666 2.47219738 14.92233895 +Pt 4.22313373 2.50208754 15.03329014 +Pt 7.11009327 2.4708114 15.04934734 +Pt 2.84553153 4.91761967 14.93214719 +Pt 5.67995483 4.9296513 14.92260732 +Pt 8.49665941 4.89041237 14.92902192 +O 7.68620568 1.71033001 17.86123039 +C 6.79508213 2.30901836 17.276561 +H 6.46278045 3.33374691 17.52996058 +C 4.60752518 1.03025175 16.31995208 +H 4.10693084 0.73769361 17.24789552 +H 5.74071413 1.65353539 16.99725095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 439, +label = "C[Pt] + N#[Pt] <=> C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16878e-14,'m^2/(molecule*s)'), n=1.78571, Ea=(172.411,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03414, dn = +|- 0.00432491, dEa = +|- 0.0272382 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03463795 1.67152957 12.61298778 +Pt 2.80921921 1.65263062 12.61320723 +Pt 5.65613912 1.67971144 12.63520003 +Pt 1.38127076 4.10830954 12.61945461 +Pt 4.21614531 4.11664471 12.59145202 +Pt 7.04965619 4.08453774 12.64367623 +Pt 2.80703392 6.57963234 12.6143713 +Pt 5.64866675 6.56361014 12.60749529 +Pt 8.43912044 6.58190982 12.6111079 +Pt -0.11316748 0.00422216 14.92341997 +Pt 2.77603335 0.06218199 15.12709008 +Pt 5.55062131 0.06084428 14.92229732 +Pt 1.37860923 2.60237515 14.94154995 +Pt 4.21653447 2.52733902 14.91612068 +Pt 7.0289213 2.51168537 15.19671166 +Pt 2.76283758 4.97386085 14.90684813 +Pt 5.6104602 4.93695392 14.91542981 +Pt 8.41343881 5.01521532 14.93020973 +C 7.48744551 2.19010271 17.08518193 +H 7.82139173 3.04700382 17.67127293 +H 6.90704442 1.43026386 17.60887695 +H 8.87020443 1.42183161 16.95248909 +N 1.13241213 1.00692452 16.15399835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 440, +label = "C=CC=[Pt] + O=CC#[Pt] <=> C=CC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.8322e-16,'m^2/(molecule*s)'), n=1.46393, Ea=(66.5266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01169, dn = +|- 0.00149736, dEa = +|- 0.00943034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0075274 1.64205837 12.63533337 +Pt 2.83383313 1.62939492 12.60865612 +Pt 5.68923588 1.64816991 12.63639971 +Pt 1.41420332 4.08055556 12.60873099 +Pt 4.24874746 4.08998784 12.59049528 +Pt 7.08241879 4.05772804 12.64526393 +Pt 2.8416392 6.54767031 12.60456034 +Pt 5.67062114 6.54052088 12.6087108 +Pt 8.47029581 6.5503248 12.60803238 +Pt -0.05228033 -0.05125486 14.97783908 +Pt 2.88159287 -0.02164804 15.08728344 +Pt 5.64416378 -0.01986539 14.90212231 +Pt 1.43952142 2.54278684 14.97331239 +Pt 4.27086662 2.471622 14.90582041 +Pt 7.08674336 2.45111021 15.17903062 +Pt 2.83836793 4.90993713 14.91952469 +Pt 5.66483755 4.88454415 14.91585753 +Pt 8.50075525 4.93544074 14.92274565 +C 6.20174305 1.66080583 17.94511805 +C 5.52652491 2.20337313 18.97882002 +C 7.16510696 2.41972356 17.16478321 +H 5.97033064 0.65042353 17.62015505 +H 4.73235397 1.65517868 19.47275527 +H 5.7107136 3.21926596 19.31079975 +H 7.49332392 3.3588302 17.61957272 +O 1.58033496 0.93899642 18.53214524 +C 1.04731421 1.12382067 17.47342353 +C 1.36650996 0.85687921 16.07693537 +H -0.066815 1.69537841 17.43622206 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 441, +label = "CC(=O)[Pt] + O=C[Pt] <=> CC(=O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.64863e-19,'m^2/(molecule*s)'), n=2.26794, Ea=(171.179,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01258, dn = +|- 0.00161041, dEa = +|- 0.0101423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *2 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01419061 1.62349927 12.61129453 +Pt 2.82934463 1.65325714 12.64838465 +Pt 5.69096556 1.64043529 12.62014614 +Pt 1.43218043 4.07837012 12.59835145 +Pt 4.26799469 4.08099879 12.59949124 +Pt 7.09479105 4.05827456 12.61895486 +Pt 2.85588223 6.53914182 12.60025556 +Pt 5.67174883 6.53401509 12.61094336 +Pt 8.50264904 6.54633468 12.5661992 +Pt 0.02804402 -0.03581427 15.00645663 +Pt 2.88475523 -0.02339288 14.92634737 +Pt 5.68238997 -0.01806224 14.90526419 +Pt 1.51860863 2.43950912 14.96098866 +Pt 4.33681639 2.43860726 14.94569272 +Pt 7.16540737 2.42878672 15.0740865 +Pt 2.88691639 4.89380435 14.90632194 +Pt 5.7096901 4.8846047 14.92567053 +Pt 8.52956414 4.9400503 14.88270894 +O 9.26863812 2.63586001 16.95688583 +C 7.18242211 2.63801576 18.13221465 +C 8.06129523 2.17323007 16.97815537 +H 6.21285952 2.14040479 18.11668535 +H 7.69258623 2.42812781 19.07686638 +H 7.03086725 3.71707493 18.04260949 +O 9.01395477 -0.10312494 17.85484997 +C 8.11664147 0.31187905 17.13570149 +H 7.05388198 0.01561856 17.27097522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 442, +label = "CCO[Pt] + vacantX <=> CCO[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94543e-13,'m^2/(molecule*s)'), n=2.01625, Ea=(27.0741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00737, dn = +|- 0.000946606, dEa = +|- 0.0059617 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +products: +1 *2 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {1,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03477647 1.65067636 12.61072024 +Pt 2.81076335 1.6442743 12.57648146 +Pt 5.6521968 1.64797064 12.63315911 +Pt 1.38460016 4.10492429 12.60721605 +Pt 4.21047522 4.10087346 12.59134581 +Pt 7.04955418 4.09888419 12.58941244 +Pt 2.80333604 6.5534054 12.60346341 +Pt 5.63085866 6.55996767 12.59217321 +Pt 8.476181 6.53661362 12.63452981 +Pt -0.08063628 0.04455969 14.94024179 +Pt 2.74775299 0.06869757 14.9335704 +Pt 5.5880944 0.04357415 14.95735332 +Pt 1.36903745 2.47697356 14.90464924 +Pt 4.14501002 2.48702774 14.93331458 +Pt 6.95913149 2.45699778 14.95875858 +Pt 2.75121095 4.94721284 14.93906885 +Pt 5.52963594 4.97702739 14.87271599 +Pt 8.42781162 5.00599536 14.94529111 +O 7.25216268 4.02373737 16.51695918 +C 7.33849368 4.02057652 17.95395298 +C 6.07383276 3.40793797 18.53795981 +H 8.23444235 3.46924144 18.26269297 +H 7.44715662 5.06769429 18.26461287 +H 5.19127271 3.97391336 18.22868967 +H 5.95900296 2.37061545 18.21826725 +H 6.13075325 3.42633542 19.63108496 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 443, +label = "C=C=C[Pt] + CC#[Pt] <=> C=C=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35108e-14,'m^2/(molecule*s)'), n=1.64218, Ea=(250.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0165, dn = +|- 0.00210853, dEa = +|- 0.0132795 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01950116 1.58264345 12.57779911 +Pt 2.85059462 1.6220525 12.64039345 +Pt 5.64263224 1.6338309 12.62507429 +Pt 1.38561409 4.07322817 12.57095933 +Pt 4.24426102 4.07259793 12.62531202 +Pt 7.05347653 4.14202842 12.55144007 +Pt 2.80985376 6.54880333 12.62551033 +Pt 5.59572131 6.49744737 12.75280355 +Pt 8.49322115 6.57355274 12.65221129 +Pt -0.13395969 -0.02007862 15.24478468 +Pt 2.72171131 -0.04251106 14.99358046 +Pt 5.60550162 -0.04707601 15.10551751 +Pt 1.36987206 2.40650024 14.89841213 +Pt 4.09460672 2.36161366 15.06607815 +Pt 7.15883527 2.54134047 14.74632469 +Pt 2.74780962 4.85217861 14.84779287 +Pt 5.57245342 4.88648934 15.1702315 +Pt 8.45390151 4.94653864 14.91090188 +C 4.2088029 2.88583917 17.16680333 +C 5.4485415 3.36794093 16.63692897 +C 6.69040332 2.74582576 16.6563124 +H 4.24406862 1.9959112 17.79317395 +H 3.41255905 3.57696985 17.410768 +H 6.84316978 1.45242379 17.01868765 +C 6.84277264 -0.6197694 17.93686487 +C 6.88439288 0.14410076 16.64546016 +H 5.92270859 -0.38456158 18.48401833 +H 6.8685334 -1.69773975 17.76015519 +H 7.69799263 -0.34616949 18.56517655 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 444, +label = "[Pt]CCC=[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.01075e-15,'m^2/(molecule*s)'), n=1.39324, Ea=(115.374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0445, dn = +|- 0.00560989, dEa = +|- 0.0353309 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *1 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *2 X u0 p0 c0 {6,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 *3 O u0 p2 c0 {13,D} +13 *5 X u0 p0 c0 {12,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0223888 1.62445034 12.56987481 +Pt 2.86081577 1.62373888 12.61795244 +Pt 5.68034467 1.63469257 12.58618021 +Pt 1.43338712 4.08137277 12.56579359 +Pt 4.27492609 4.05632075 12.69253099 +Pt 7.07365716 4.10097771 12.61426765 +Pt 2.81147553 6.53454654 12.63734921 +Pt 5.67047572 6.51388733 12.62409402 +Pt 8.50159697 6.55140679 12.62763639 +Pt 0.00979585 -0.00158625 14.91244347 +Pt 2.71712754 -0.10206139 14.94070126 +Pt 5.77198745 -8.378e-05 14.96683236 +Pt 1.46630646 2.45976043 14.8883045 +Pt 4.32242961 2.48966842 14.98708746 +Pt 7.1917643 2.47955593 14.87479481 +Pt 2.86457203 4.89046899 14.93892998 +Pt 5.69727297 4.86817669 15.17308446 +Pt 8.56676051 4.88726349 14.87966602 +C 7.02585498 5.95632399 17.67334751 +C 5.84318418 5.05908775 17.24853406 +C 7.01501131 7.28476786 16.96253385 +H 7.96395361 5.41973657 17.48456497 +H 6.95424239 6.11876823 18.76172665 +H 4.88688343 5.48512053 17.55959256 +H 5.95023926 4.04494488 17.64138364 +H 6.32909514 8.01424325 17.40445773 +O 4.96940806 1.18420095 16.50767137 +H 3.96665162 0.57312547 16.8514135 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 445, +label = "OC=[Pt] + N=C=[Pt] <=> OC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28954e-13,'m^2/(molecule*s)'), n=1.55343, Ea=(106.399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01268, dn = +|- 0.00162318, dEa = +|- 0.0102227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04252548 1.59318893 12.57375219 +Pt 2.85796064 1.62638557 12.63361851 +Pt 5.65243695 1.63096386 12.60123508 +Pt 1.41467359 4.07828573 12.58159248 +Pt 4.25971402 4.07899304 12.64287632 +Pt 7.06268228 4.11414356 12.59719512 +Pt 2.84243745 6.5452101 12.62600391 +Pt 5.63254326 6.5078139 12.72093898 +Pt 8.49742091 6.5498843 12.61049227 +Pt 0.02005185 -0.05717762 15.20193694 +Pt 2.81850361 -0.03046963 14.96331102 +Pt 5.63546276 -0.02434697 15.00491784 +Pt 1.4660595 2.4419946 14.91398379 +Pt 4.22596217 2.46883194 15.08851496 +Pt 7.17638714 2.45605246 14.79428087 +Pt 2.78934861 4.8959193 14.91149591 +Pt 5.66303801 4.80697781 15.22847412 +Pt 8.49765872 4.90371655 14.90681358 +O 4.26821399 3.94604222 17.66646407 +C 5.06245262 3.45399389 16.71277254 +H 5.9903833 2.42601232 17.27769752 +H 3.56873351 4.53174778 17.28030821 +N 6.75812199 1.45018449 17.3843095 +C 7.07986507 0.99830471 16.20352531 +H 6.90954964 0.93928921 18.24780615 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 446, +label = "NN[Pt] + N[Pt] <=> N=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.63774e-13,'m^2/(molecule*s)'), n=1.3483, Ea=(67.7415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03508, dn = +|- 0.00444183, dEa = +|- 0.0279746 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04925952 1.68378816 12.66024885 +Pt 2.79877185 1.60071883 12.65973229 +Pt 5.66727301 1.68779798 12.63118765 +Pt 1.37921858 4.10576334 12.63924544 +Pt 4.19239147 4.08042069 12.55178649 +Pt 7.06538546 4.12690241 12.60319145 +Pt 2.81613696 6.56231157 12.59580923 +Pt 5.6352408 6.59105797 12.58496623 +Pt 8.48244492 6.58668812 12.60336804 +Pt -0.02824469 0.07639099 14.95312212 +Pt 2.80246793 -0.01811033 15.14663452 +Pt 5.702701 0.11689478 14.91361967 +Pt 1.43205622 2.4693987 14.95148819 +Pt 4.20826754 2.49199658 14.92453781 +Pt 7.06803404 2.59747672 15.09534648 +Pt 2.83589233 4.96084936 14.94434445 +Pt 5.51495417 4.96061226 14.78013805 +Pt 8.62887105 4.98491619 14.91367328 +N 5.93137434 3.03199899 17.93646659 +N 7.01665379 3.36539722 17.09331803 +H 5.07855341 3.39348575 17.51076336 +H 5.83702584 2.02059422 18.02054852 +H 7.85734213 2.9907982 17.53507602 +N 7.63357643 5.80353003 16.50957521 +H 8.27602996 6.27000982 17.15711015 +H 7.18138577 4.64653352 16.94627223 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 447, +label = "NC=[Pt] + C$[Pt] <=> C#[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01758e-13,'m^2/(molecule*s)'), n=1.74211, Ea=(59.3522,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0151, dn = +|- 0.00193149, dEa = +|- 0.0121645 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 N u0 p1 c0 {4,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {8,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {4,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04951434 1.64751935 12.64375367 +Pt 2.80595339 1.62876219 12.60928876 +Pt 5.64635078 1.63888231 12.62232344 +Pt 1.40045589 4.0900158 12.5922692 +Pt 4.23305511 4.08786706 12.60019359 +Pt 7.052257 4.05524446 12.64527385 +Pt 2.81418418 6.54549141 12.60053144 +Pt 5.66643666 6.55417589 12.62509682 +Pt 8.46539668 6.53832494 12.60858893 +Pt -0.01237209 -0.0063753 14.93313391 +Pt 2.79131402 0.00469741 15.13541791 +Pt 5.65680945 -0.03926838 14.96676457 +Pt 1.35463853 2.47412839 14.91221366 +Pt 4.18326315 2.51499707 14.9673221 +Pt 7.05220968 2.46613098 15.18911417 +Pt 2.79847719 4.91425675 14.92251586 +Pt 5.62865645 4.93739627 14.93283587 +Pt 8.46033681 4.88031398 14.91100754 +N 5.9926118 1.86766416 17.85953776 +C 6.93350177 2.39933765 17.16970104 +H 6.06477269 1.90538917 18.87447457 +H 4.96371093 1.27121228 17.18504354 +H 7.77509188 2.87458079 17.68296653 +C 4.29796687 0.88175329 16.09887407 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 448, +label = "C=C=C[Pt] + O[Pt] <=> O=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.95389e-21,'m^2/(molecule*s)'), n=2.21951, Ea=(54.1756,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09363, dn = +|- 0.011531, dEa = +|- 0.0726221 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02608755 1.66145942 12.65110005 +Pt 2.84180862 1.60619222 12.71859154 +Pt 5.67796034 1.65280571 12.60595258 +Pt 1.38879268 4.08000193 12.63918236 +Pt 4.2329588 4.04314925 12.59556671 +Pt 7.08336923 4.08493838 12.62292095 +Pt 2.86001221 6.52623793 12.5588554 +Pt 5.6719597 6.55314544 12.59880987 +Pt 8.49892597 6.54586202 12.57698743 +Pt 0.02644134 0.03689228 14.92926822 +Pt 2.86704198 -0.00267847 15.02049751 +Pt 5.78051281 0.01022919 14.81642055 +Pt 1.4315571 2.44235331 14.98764193 +Pt 4.22818439 2.37824581 15.08992573 +Pt 7.12799196 2.49606081 15.11987492 +Pt 2.84651404 4.90754329 14.90629314 +Pt 5.54731613 4.92876268 14.85063975 +Pt 8.63195745 4.91664403 14.92763774 +C 4.90831751 2.13629799 17.12823804 +C 5.87236359 3.09276149 16.6412616 +C 5.79555915 4.47430206 16.8674598 +H 5.19704899 1.10316701 17.29342679 +H 4.14612429 2.50647363 17.81354851 +H 5.05653701 4.84026909 17.58457053 +O 7.81501265 6.01558761 16.50414689 +H 6.91073957 5.30086962 16.83453714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 449, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39309e-13,'m^2/(molecule*s)'), n=1.49179, Ea=(179.281,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0083, dn = +|- 0.00106436, dEa = +|- 0.00670333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00563402 1.61689192 12.62683406 +Pt 2.82904218 1.64287706 12.58402975 +Pt 5.65739518 1.64219948 12.5971198 +Pt 1.41071456 4.08929285 12.57160698 +Pt 4.25907233 4.09997031 12.63516442 +Pt 7.05454567 4.10736281 12.62704362 +Pt 2.83966525 6.55138801 12.62432378 +Pt 5.64639637 6.53557237 12.64871373 +Pt 8.49159976 6.5448319 12.58237876 +Pt -0.01974698 0.0308244 15.04135234 +Pt 2.84479344 0.0139772 14.89727199 +Pt 5.62980055 0.01043805 14.91577787 +Pt 1.4190815 2.48597569 14.90868103 +Pt 4.22835207 2.44855216 14.9297318 +Pt 7.06357098 2.48419217 14.91015338 +Pt 2.79704418 4.89411934 14.90529075 +Pt 5.65590418 4.8873998 15.12166727 +Pt 8.50284069 4.91795223 14.91534065 +O 6.73057767 5.04417101 17.87954255 +C 5.5699373 5.02499191 17.15675613 +H 4.86491067 4.33930064 17.63552122 +H 5.00372626 6.11566953 17.22390591 +H 7.41396202 5.52534816 17.37314639 +C -0.56523888 1.10754051 19.25380519 +C -0.27995173 0.51619326 18.10512358 +C 0.00278865 -0.00352524 16.97156833 +H 0.11873008 1.81658325 19.71056254 +H -1.49853458 0.91564147 19.77453508 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 450, +label = "NN=[Pt] + N#[Pt] <=> N=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.505e-07,'m^2/(molecule*s)'), n=0.446056, Ea=(50.5853,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02422, dn = +|- 0.00308388, dEa = +|- 0.0194222 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00538587 1.63634343 12.61177937 +Pt 2.83738444 1.62421404 12.6018413 +Pt 5.69426618 1.65088493 12.65589246 +Pt 1.40840678 4.0808409 12.60839948 +Pt 4.24333289 4.0873707 12.58759356 +Pt 7.07838857 4.04871818 12.65559616 +Pt 2.83165071 6.54575784 12.60871434 +Pt 5.67345568 6.53618806 12.60234578 +Pt 8.4635496 6.55435354 12.62076047 +Pt -0.06780241 -0.05867146 14.93759926 +Pt 2.87649294 -0.02886468 15.12334367 +Pt 5.62735292 -0.01789822 14.92500257 +Pt 1.42909907 2.5359839 14.93700657 +Pt 4.25185831 2.47088541 14.9067303 +Pt 7.07583758 2.44917291 15.19404232 +Pt 2.82138074 4.90664492 14.91531406 +Pt 5.64650777 4.88505786 14.90745581 +Pt 8.48851988 4.93853332 14.92490637 +N 8.17800528 1.81132624 17.73048811 +N 7.21685939 2.36673591 17.17110185 +H 8.1374042 1.83340601 18.75779341 +H 9.13572473 1.26007207 17.09028412 +N 1.32409843 0.86776993 16.04684365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 451, +label = "CC(O)=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0528e-08,'m^2/(molecule*s)'), n=0.271965, Ea=(103.702,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04912, dn = +|- 0.00617777, dEa = +|- 0.0389074 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03095114 1.61934403 12.71541063 +Pt 2.82337152 1.63148724 12.58483922 +Pt 5.68043592 1.63816724 12.62734026 +Pt 1.41988351 4.07387219 12.57752696 +Pt 4.24990951 4.07695279 12.57812851 +Pt 7.09061688 4.05558816 12.60644015 +Pt 2.85498378 6.54181196 12.62593997 +Pt 5.63546474 6.56054108 12.62857714 +Pt 8.49363801 6.53172006 12.56652691 +Pt 0.06536463 -0.07778702 15.19792257 +Pt 2.87884891 -0.01835761 14.90888954 +Pt 5.66837671 -0.03459908 14.8838504 +Pt 1.43862766 2.43824852 14.9322418 +Pt 4.23046096 2.43182109 14.90710294 +Pt 7.0787952 2.45882568 15.12631336 +Pt 2.83398515 4.8714745 14.89655728 +Pt 5.68663277 4.88363595 14.85852597 +Pt 8.52825364 4.90735237 14.89295192 +O 7.38734809 3.65806863 17.70481718 +C 6.58717964 1.42020035 17.85629675 +C 6.93000506 2.54936038 17.07828077 +H 6.59816549 1.51781971 18.9449571 +H 5.83909588 0.73986919 17.45724455 +H 7.66812861 0.60630079 17.48098436 +H 7.27594268 3.57144064 18.67010061 +O 1.311906 0.49135226 17.79049742 +C -0.00235186 -1.44287458 18.00099055 +C 0.23007711 -0.15638129 17.24960717 +H -0.9625256 -1.88219505 17.73039864 +H 0.79132725 -2.15557557 17.75206835 +H 0.02750995 -1.25458306 19.08054224 +H 1.53449456 1.26008055 17.22100755 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 452, +label = "C=C=C=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.4328e-07,'m^2/(molecule*s)'), n=0.643816, Ea=(216.936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03911, dn = +|- 0.00494258, dEa = +|- 0.0311283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01799531 1.63511777 12.61290131 +Pt 2.82747003 1.61848334 12.61412961 +Pt 5.66989669 1.64593084 12.63758379 +Pt 1.40886556 4.06311454 12.61870913 +Pt 4.23594487 4.08402553 12.59332268 +Pt 7.06440388 4.05966846 12.64015679 +Pt 2.83964294 6.54066159 12.61736909 +Pt 5.6677028 6.53555549 12.61368962 +Pt 8.47000652 6.54264298 12.61455652 +Pt -0.0658628 -0.04120908 14.95519013 +Pt 2.88837255 -0.04873818 15.08667279 +Pt 5.63258004 -0.02123234 14.92448111 +Pt 1.39613518 2.50107046 14.95931842 +Pt 4.21255693 2.46219056 14.91898469 +Pt 6.99877275 2.48625638 15.0993128 +Pt 2.80401027 4.90026988 14.92449847 +Pt 5.62212114 4.90345017 14.92006864 +Pt 8.48224608 4.91669792 14.9287967 +C 6.34795302 2.43681874 19.46308208 +C 6.80409311 2.3507829 18.22118868 +C 7.28412479 2.24471981 17.03977517 +H 6.55148708 3.30283835 20.08473109 +H 5.73598259 1.64682503 19.88874766 +O 2.56110119 0.18063563 18.04516966 +C 0.97430159 1.0458087 16.3322555 +C 2.12016996 0.40813645 16.9587222 +H 0.0280495 1.59286598 17.04879274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 453, +label = "CC(C)[Pt] + NN[Pt] <=> NN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37364e-16,'m^2/(molecule*s)'), n=1.60583, Ea=(134.214,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01133, dn = +|- 0.00145133, dEa = +|- 0.00914044 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {14,S} {17,S} +13 N u0 p1 c0 {12,S} {15,S} {16,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 N u0 p1 c0 {14,S} {15,S} {16,S} +14 *4 N u0 p1 c0 {13,S} {17,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {14,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00784444 1.61766601 12.5961955 +Pt 2.83994625 1.61810391 12.6023375 +Pt 5.6699885 1.61636938 12.59841608 +Pt 1.40726652 4.06933954 12.5775085 +Pt 4.26823002 4.06852689 12.57980139 +Pt 7.0826834 4.11637126 12.56279118 +Pt 2.83731805 6.52561837 12.6035669 +Pt 5.64091044 6.55977731 12.68550254 +Pt 8.52676043 6.55560266 12.6750851 +Pt 0.04473213 -0.08597624 15.02777505 +Pt 2.85582314 -0.04572186 14.98555301 +Pt 5.66513572 -0.08508482 15.03362413 +Pt 1.43388862 2.39490198 14.92099663 +Pt 4.26836713 2.39256549 14.92818737 +Pt 7.09595679 2.50348678 14.82706068 +Pt 2.8470359 4.76815889 14.85581358 +Pt 5.68547368 4.84797564 14.95565583 +Pt 8.50767045 4.85079475 14.95113594 +C 8.47786787 2.03115586 18.70885078 +C 5.88564408 2.07574133 18.75315786 +C 7.17466031 2.31990672 18.04115057 +H 8.61083741 2.70920758 19.56824444 +H 9.31929899 2.1881104 18.02983616 +H 8.52220514 1.01165425 19.10647361 +H 5.87538823 1.11500856 19.27626822 +H 5.73617955 2.85648113 19.51706761 +H 5.03001155 2.13037298 18.07354143 +H 7.17572881 3.16519362 17.35516975 +N 7.15890069 -0.94600104 17.60837886 +N 7.12198334 0.03045168 16.59969675 +H 6.24112122 -1.36625843 17.74156807 +H 7.85415272 -1.6584403 17.39486157 +H 7.12044998 1.0513893 17.07832265 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 454, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000161677,'m^2/(molecule*s)'), n=-0.600053, Ea=(137.481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07247, dn = +|- 0.00901454, dEa = +|- 0.0567733 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0124544 1.64148749 12.62808171 +Pt 2.83524454 1.63637675 12.5584709 +Pt 5.6815415 1.64267409 12.6298649 +Pt 1.41122869 4.09681624 12.6222525 +Pt 4.26049774 4.09732901 12.62528633 +Pt 7.08106452 4.08561357 12.61917938 +Pt 2.83441342 6.53502338 12.59538447 +Pt 5.66278523 6.51805713 12.61519884 +Pt 8.5005195 6.51911529 12.61332999 +Pt 0.01095554 -0.01931876 14.91319719 +Pt 2.83861261 0.03511156 14.88545989 +Pt 5.66792403 -0.01671178 14.91357813 +Pt 1.46199159 2.43984415 14.91307576 +Pt 4.2192621 2.44025061 14.91746059 +Pt 7.08928021 2.45421903 15.04563994 +Pt 2.84240479 4.89953975 14.94420826 +Pt 5.66184967 4.88306162 15.08507988 +Pt 8.51952496 4.88576274 15.0688583 +C 7.11917258 5.23059088 17.72947188 +C 7.11214085 2.62973106 17.34530177 +C 7.10335479 4.43445935 16.43367048 +H 6.26371731 4.98085935 18.36413293 +H 7.0705205 6.29523912 17.49228304 +H 8.03906252 5.04708354 18.29297255 +H 8.02258764 2.86983196 17.882882 +H 7.1299356 1.55242805 17.13040264 +H 6.19674118 2.84600753 17.88366139 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 455, +label = "CCC[Pt] + NC[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.36888e-19,'m^2/(molecule*s)'), n=2.43476, Ea=(143.987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00876, dn = +|- 0.00112328, dEa = +|- 0.00707436 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01136499 1.64187631 12.58394799 +Pt 2.83968685 1.63318223 12.59016782 +Pt 5.67405437 1.63574247 12.59880005 +Pt 1.42689196 4.08435873 12.58562171 +Pt 4.2735013 4.09410529 12.63513848 +Pt 7.06419261 4.101149 12.65345513 +Pt 2.84032173 6.53755836 12.59328572 +Pt 5.67953295 6.51222517 12.63945912 +Pt 8.50536406 6.54136271 12.59757656 +Pt 0.02633949 0.01749432 14.8861174 +Pt 2.8672215 0.01511882 14.9316817 +Pt 5.69019171 0.00093043 14.93409189 +Pt 1.44688027 2.4533968 14.93568732 +Pt 4.26354747 2.43498801 14.91961512 +Pt 7.11559828 2.43437385 14.92370432 +Pt 2.84973812 4.89913631 14.91672492 +Pt 5.70682159 4.90619003 15.17694796 +Pt 8.55178329 4.90535507 14.90778261 +C 6.96920085 4.83732582 17.98977116 +C 6.88506092 4.17697946 19.37395355 +C 5.69483758 4.70987717 17.16525366 +H 7.26324428 5.89087846 18.06340035 +H 7.77464908 4.36134221 17.41610838 +H 6.10962884 4.62219378 20.00256154 +H 7.83760084 4.27450134 19.90236169 +H 6.66286661 3.10988093 19.27662205 +H 5.05118785 3.88302846 17.48956461 +H 4.95242119 5.66351964 17.63074369 +N -0.12419288 -0.6169332 19.48499307 +C -0.05988704 -0.7229111 18.12502791 +H 0.46676346 0.08444025 17.6135045 +H -0.97864869 -1.04331023 17.63649953 +H 0.65540226 -0.22792556 19.99201772 +H -0.69296757 -1.26582525 20.00653881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 456, +label = "C[Pt] + OC=[Pt] <=> C=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93303e-18,'m^2/(molecule*s)'), n=2.26445, Ea=(130.515,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02062, dn = +|- 0.0026295, dEa = +|- 0.0165605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0179233 1.62329217 12.66982066 +Pt 2.83317682 1.62760748 12.58069748 +Pt 5.68116766 1.63241719 12.62637795 +Pt 1.41641725 4.08097603 12.58242458 +Pt 4.25114429 4.08184185 12.59218641 +Pt 7.08020472 4.04936833 12.64247163 +Pt 2.85197555 6.542158 12.63286761 +Pt 5.64811454 6.5462008 12.62471052 +Pt 8.49532768 6.52947796 12.57422782 +Pt 0.02412042 -0.02528815 15.13502932 +Pt 2.85671321 -0.01216606 14.91520146 +Pt 5.64992388 -0.0298616 14.91062031 +Pt 1.44979885 2.44611175 14.90278662 +Pt 4.23903482 2.43760633 14.905333 +Pt 7.10019772 2.44975718 15.12290934 +Pt 2.83309473 4.88028986 14.91741674 +Pt 5.66367547 4.91191404 14.91165828 +Pt 8.5198641 4.91462929 14.91501903 +C 7.04600952 2.40511925 17.04168027 +H 6.16096971 2.04905188 17.56927084 +H 7.76273967 2.97803598 17.62967724 +H 7.80267118 0.98797661 17.33840128 +O -0.42662948 -1.02591878 17.89464344 +C 0.01985132 0.07096763 17.19124174 +H 0.98958802 0.3706474 17.59554335 +H -1.19872528 -1.40900508 17.43772744 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 457, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.12247e-14,'m^2/(molecule*s)'), n=1.70035, Ea=(157.981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02226, dn = +|- 0.00283668, dEa = +|- 0.0178653 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00087486 1.60258663 12.62576966 +Pt 2.82203252 1.62606853 12.58095735 +Pt 5.6529949 1.63202862 12.5863871 +Pt 1.4359236 4.08597539 12.6312129 +Pt 4.24249181 4.09479337 12.65399438 +Pt 7.0477879 4.09443242 12.61147827 +Pt 2.82293294 6.53170612 12.59955668 +Pt 5.64261039 6.52294126 12.64915804 +Pt 8.48071636 6.53004851 12.59046494 +Pt -0.04410968 0.02549372 15.02783251 +Pt 2.80420478 0.0011085 14.91091705 +Pt 5.58227952 0.0212865 14.90603912 +Pt 1.39913916 2.44010245 14.92968396 +Pt 4.20746155 2.42995143 14.9008569 +Pt 7.07300476 2.43528581 14.90906394 +Pt 2.7727525 4.89822139 15.03724185 +Pt 5.74631282 4.81435367 15.0907102 +Pt 8.48057387 4.88530384 14.91691553 +C 5.2391393 3.86576172 17.98948917 +C 5.4928899 5.01426431 17.06142012 +H 6.14933229 3.25364791 18.05268724 +H 4.43505725 3.21061506 17.64483845 +H 5.00833813 4.22712731 18.99789255 +H 6.09096963 5.82809714 17.48305628 +H 4.28907708 5.69752565 17.01863332 +N -0.85413959 -1.15499903 16.398224 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 458, +label = "O=C[Pt] + C#[Pt] <=> O=C=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40956e-13,'m^2/(molecule*s)'), n=1.70269, Ea=(120.254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03997, dn = +|- 0.00504956, dEa = +|- 0.031802 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *2 X u0 p0 c0 {5,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02232316 1.63899341 12.58907721 +Pt 2.84538476 1.63328502 12.59945673 +Pt 5.66167518 1.64664198 12.62818881 +Pt 1.43159441 4.08667309 12.60049561 +Pt 4.2705659 4.09110963 12.62920187 +Pt 7.07933838 4.10292878 12.63635059 +Pt 2.84716949 6.52197123 12.62674962 +Pt 5.68373308 6.51645278 12.63695308 +Pt 8.51803565 6.54311208 12.59725101 +Pt 0.04136726 0.04002303 14.92578514 +Pt 2.88408197 0.00857364 14.92434522 +Pt 5.71016399 0.02104884 14.93508436 +Pt 1.44556981 2.4589237 14.97855902 +Pt 4.29886736 2.41212735 15.00090289 +Pt 7.14497746 2.44916477 14.9254707 +Pt 2.83295358 4.96162703 15.00174903 +Pt 5.76185949 4.9485581 15.09141329 +Pt 8.53717599 4.928086 14.92619375 +O 5.9219493 4.95091048 18.08580824 +C 5.43194088 4.71792601 17.04060652 +H 4.26475505 4.07929136 16.96111873 +C 3.17555059 3.46651811 16.29948202 +H 2.63882532 3.15791243 17.20380636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 459, +label = "NN[Pt] + C=C=C=[Pt] <=> NN=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45799e-14,'m^2/(molecule*s)'), n=1.7731, Ea=(86.181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02028, dn = +|- 0.00258632, dEa = +|- 0.0162886 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02560543 1.65238778 12.64251868 +Pt 2.82624541 1.60376015 12.61380338 +Pt 5.67942429 1.64506301 12.63056128 +Pt 1.40245155 4.10203505 12.61594306 +Pt 4.25687142 4.09763592 12.61282483 +Pt 7.07750502 4.07970694 12.62318189 +Pt 2.82981898 6.5406072 12.58806469 +Pt 5.66532917 6.54051634 12.60969254 +Pt 8.48481064 6.53797267 12.6159515 +Pt -0.00887382 -0.02219082 14.90617861 +Pt 2.83006386 0.10613138 15.05886272 +Pt 5.67226635 -0.02493716 14.91275044 +Pt 1.43887112 2.47089254 14.91711453 +Pt 4.2294578 2.46450152 14.91427232 +Pt 7.07092003 2.41135326 15.0767238 +Pt 2.83524467 4.90545266 14.93052816 +Pt 5.63734216 4.89871397 14.98920117 +Pt 8.5221513 4.89523065 15.00549618 +N 6.07214567 2.32489287 17.78915212 +N 7.06656782 2.79712873 17.06634158 +H 5.74686823 2.86327207 18.58555162 +H 5.47132937 1.59439398 17.41112122 +H 7.14193211 4.05274653 17.08998627 +C 6.96090259 7.16868374 18.14824846 +C 7.03072562 6.60984895 16.93078248 +C 7.07766153 5.29437188 16.4048258 +H 6.8901437 8.24090433 18.28051743 +H 6.95002285 6.54486489 19.03814177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 460, +label = "C=C=[Pt] + vacantX <=> C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20738e-06,'m^2/(molecule*s)'), n=0.173258, Ea=(56.6506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03557, dn = +|- 0.0045028, dEa = +|- 0.0283585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {2,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02078727 1.63661101 12.62523818 +Pt 2.8249066 1.63238947 12.57816473 +Pt 5.66659266 1.63725624 12.61661576 +Pt 1.40752196 4.08639738 12.60110424 +Pt 4.25058507 4.09173178 12.61711565 +Pt 7.07000391 4.08382036 12.61564642 +Pt 2.82732902 6.53771712 12.60116309 +Pt 5.65154906 6.52171841 12.62605268 +Pt 8.4889459 6.53445113 12.60167817 +Pt -0.00752962 -0.00124248 14.93829575 +Pt 2.81889107 0.00815333 14.92347812 +Pt 5.65202167 -0.00602766 14.92883726 +Pt 1.41425091 2.44173058 14.92346738 +Pt 4.19849514 2.42752577 14.91077449 +Pt 7.07969804 2.43942005 15.06080394 +Pt 2.8182461 4.90246445 14.92859935 +Pt 5.64968256 4.91696317 15.06162544 +Pt 8.51676626 4.92071476 14.94728683 +C 6.76945112 3.90970651 17.75500334 +C 6.57819088 3.80125902 16.43685224 +H 6.3862427 4.76162696 18.30905519 +H 7.31227639 3.14703258 18.30486044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 461, +label = "N[Pt] + O[Pt] <=> N=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20647e-13,'m^2/(molecule*s)'), n=1.33203, Ea=(-4.93977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04201, dn = +|- 0.00530248, dEa = +|- 0.0333949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02723308 1.66425157 12.65550917 +Pt 2.8153003 1.63801626 12.55058302 +Pt 5.67862063 1.65688935 12.59335874 +Pt 1.41976016 4.11392473 12.61107189 +Pt 4.26181415 4.10832423 12.59263698 +Pt 7.0933278 4.11012764 12.61835952 +Pt 2.84618013 6.56041543 12.59863076 +Pt 5.66060654 6.52160628 12.65513767 +Pt 8.50849458 6.5489746 12.60840817 +Pt 0.03614362 0.04771984 14.95260423 +Pt 2.85557787 0.06500501 14.91690885 +Pt 5.71841152 0.07490394 14.91952693 +Pt 1.46531815 2.47597581 14.9172782 +Pt 4.20517817 2.45077403 14.84958842 +Pt 7.12919206 2.4922303 15.03336817 +Pt 2.90275301 4.95326043 14.91746165 +Pt 5.69553617 4.96743337 15.02633514 +Pt 8.63531278 5.00748665 14.94846947 +N 6.36154772 3.70620279 16.50886479 +H 5.61139019 3.27056961 17.04883385 +H 7.40364376 4.32117425 17.0394065 +O 8.44331296 4.86019675 17.1144389 +H 8.31415801 5.76069361 17.45104575 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 462, +label = "OCO[Pt] + NC[Pt] <=> NC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.19102e-17,'m^2/(molecule*s)'), n=1.59027, Ea=(39.4195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01627, dn = +|- 0.00207943, dEa = +|- 0.0130962 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00362674 1.62522139 12.63490211 +Pt 2.84414514 1.6356076 12.57951564 +Pt 5.68391681 1.64377138 12.61321778 +Pt 1.42657226 4.09522424 12.57962028 +Pt 4.25752035 4.09424569 12.59281317 +Pt 7.08771138 4.07204428 12.61761131 +Pt 2.85666478 6.55000333 12.62109612 +Pt 5.64814385 6.56067638 12.63188866 +Pt 8.49710986 6.53971566 12.57301044 +Pt 0.04846017 -0.02169238 15.10944818 +Pt 2.87889976 0.00638106 14.92064512 +Pt 5.66783162 -0.01212855 14.8961495 +Pt 1.46336445 2.46979311 14.88882296 +Pt 4.24655443 2.46039076 14.91023943 +Pt 7.08333721 2.49744964 14.97047739 +Pt 2.84563801 4.89727608 14.92241091 +Pt 5.68131248 4.92005814 14.91387703 +Pt 8.53285418 4.9323889 14.91449035 +O 6.80675268 2.61587445 19.35189476 +O 7.36548453 2.29747021 17.11750291 +C 6.29735023 2.50661521 18.03717634 +H 5.610162 1.65422766 18.05229779 +H 5.76776098 3.41188504 17.71266095 +H 7.44251355 3.34656343 19.36284655 +N 1.14430591 -0.03419248 17.9108976 +C -0.01683417 -0.04915123 17.21495497 +H -0.69579257 -0.80650181 17.61088793 +H -0.60907594 1.16625951 17.15878887 +H 1.89088408 0.59264629 17.64126523 +H 1.37309615 -0.74292932 18.59438722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 463, +label = "CC[Pt] + N[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16326e-14,'m^2/(molecule*s)'), n=1.77083, Ea=(280.483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09805, dn = +|- 0.0120511, dEa = +|- 0.0758978 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03108942 1.65470538 12.66667891 +Pt 2.80327481 1.62416118 12.59855875 +Pt 5.68112356 1.63078502 12.56603036 +Pt 1.39187302 4.07002695 12.59844325 +Pt 4.26255139 4.09754266 12.60949316 +Pt 7.04737832 4.09825259 12.65006589 +Pt 2.83653361 6.5597874 12.56623792 +Pt 5.65536908 6.50865082 12.65134295 +Pt 8.48690985 6.53697089 12.58862081 +Pt -0.03036618 -0.00440986 14.93451383 +Pt 2.81466986 -0.02536331 14.92270563 +Pt 5.64156576 -0.00801942 14.91957539 +Pt 1.40803506 2.45307263 15.10371113 +Pt 4.25871057 2.38994753 14.81251556 +Pt 7.05428853 2.43519134 14.93359114 +Pt 2.78009633 4.95168117 14.81242811 +Pt 5.5901107 4.86726734 15.23249738 +Pt 8.45877616 4.9095808 14.92209728 +C 3.53230403 3.67850951 17.62069143 +C 5.39515285 4.75525201 17.18342176 +H 4.0291374 2.86697642 17.10592841 +H 3.08491994 4.51498869 17.10082385 +H 3.50548613 3.66646882 18.70528535 +H 6.06458958 4.07249299 17.70539042 +H 5.13474261 5.67499141 17.70561023 +N 1.75675638 2.6648492 17.14382737 +H 1.01017461 3.19705011 17.59264689 +H 1.82241363 1.75768553 17.6072882 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 464, +label = "O=C(O)[Pt] + [Pt]C#N <=> OC(=O)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.71741e-12,'m^2/(molecule*s)'), n=1.33816, Ea=(142.965,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02928, dn = +|- 0.00371758, dEa = +|- 0.0234133 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,T} +7 *2 C u0 p0 c0 {6,T} {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *2 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00390009 1.65035283 12.6321678 +Pt 2.84498801 1.64369137 12.58307413 +Pt 5.6834794 1.6430442 12.61841315 +Pt 1.42770613 4.09850067 12.58187947 +Pt 4.26450417 4.10315142 12.57689556 +Pt 7.10142298 4.07666711 12.61462834 +Pt 2.83672298 6.56370038 12.61731572 +Pt 5.66660944 6.56958074 12.61132674 +Pt 8.52965336 6.55992692 12.62457119 +Pt 0.14928797 -0.04875378 14.94189123 +Pt 2.90036167 0.02463484 14.9354299 +Pt 5.66391412 0.05801261 15.05478549 +Pt 1.44540709 2.49016099 14.89955276 +Pt 4.23000323 2.49962541 14.88770192 +Pt 7.07620825 2.54625403 15.08869597 +Pt 2.84388385 4.91386608 14.8896311 +Pt 5.71667449 4.92132276 14.89800124 +Pt 8.53669273 4.93560687 14.93060646 +O 5.45204219 2.53276796 17.59101455 +O 7.68580098 2.90398682 17.92656575 +C 6.7861178 2.43841421 17.26577477 +H 5.39345355 3.1254252 18.36470428 +N 7.92124941 0.04184336 16.96902655 +C 6.96241297 0.71300666 16.57463549 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 465, +label = "CCO[Pt] + O[Pt] <=> O=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.58991e-15,'m^2/(molecule*s)'), n=0.513865, Ea=(121.95,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08106, dn = +|- 0.0100422, dEa = +|- 0.0632452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {5,S} {12,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04821486 1.62147369 12.68543574 +Pt 2.81341972 1.63787119 12.61932548 +Pt 5.64470934 1.64305783 12.61387633 +Pt 1.38820869 4.07805028 12.57181518 +Pt 4.22398848 4.08053298 12.58931681 +Pt 7.05797602 4.06776937 12.59966157 +Pt 2.82441144 6.5496197 12.61953835 +Pt 5.63084524 6.53244651 12.6377867 +Pt 8.46874873 6.53794649 12.56965325 +Pt -0.05088166 -0.00347551 15.0668274 +Pt 2.80071715 -0.00204834 14.92920242 +Pt 5.59052951 -0.0226525 14.89114545 +Pt 1.37453176 2.46705779 14.93122631 +Pt 4.08897061 2.39156274 14.94345233 +Pt 7.12630258 2.43050642 15.044002 +Pt 2.75234606 4.89924002 14.88116995 +Pt 5.63635009 5.00453441 14.89167428 +Pt 8.47654218 4.92599595 14.9041177 +O 5.54265679 3.28355118 16.12612721 +C 6.70089705 2.43644255 17.76335126 +C 6.37627091 3.60810872 18.59689506 +H 7.74078726 2.18735975 17.59140869 +H 6.02566396 1.59048504 17.74295793 +H 5.30928395 3.82713438 18.6265141 +H 6.70600156 3.36558079 19.62078282 +H 6.93681092 4.49677341 18.29397511 +O -0.01788067 -0.09424343 17.10004834 +H 0.91617189 -0.24212711 17.3216993 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 466, +label = "O=C[Pt] + ON=[Pt] <=> O=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29995e-15,'m^2/(molecule*s)'), n=2.3505, Ea=(87.529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01502, dn = +|- 0.00192051, dEa = +|- 0.0120953 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {7,S} +6 *1 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03283468 1.64251027 12.61062344 +Pt 2.85349601 1.65395976 12.65144051 +Pt 5.65164153 1.65046555 12.64960539 +Pt 1.40085579 4.08674035 12.58853917 +Pt 4.23632612 4.0690246 12.63117316 +Pt 7.06356936 4.06526668 12.62549671 +Pt 2.82086674 6.53970223 12.57641189 +Pt 5.64999974 6.54234766 12.57182088 +Pt 8.47896152 6.53737269 12.5799522 +Pt -0.02340588 -0.0111504 14.91342497 +Pt 2.78367266 -0.02442144 14.91024486 +Pt 5.63521474 -0.01429149 14.8900614 +Pt 1.36613024 2.45743144 14.89822576 +Pt 4.17888558 2.47387705 15.09598984 +Pt 7.09000868 2.4634375 15.10033199 +Pt 2.78551765 4.93540069 14.90234159 +Pt 5.63364938 4.9394307 14.90662533 +Pt 8.471772 4.92877154 14.91293056 +O 7.78222189 2.56538426 17.95982448 +C 6.98250615 2.46870623 17.08588662 +H 5.78591821 2.36244631 17.29250728 +O 3.65876668 3.34213885 17.70822307 +N 4.3031394 2.33285482 17.02586684 +H 3.80744648 3.14567516 18.65443901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 467, +label = "[Pt]CCC#[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12102e-12,'m^2/(molecule*s)'), n=1.46361, Ea=(59.9869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00672, dn = +|- 0.000863045, dEa = +|- 0.00543543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00432855 1.62256491 12.64066708 +Pt 2.8597409 1.60878271 12.58276933 +Pt 5.71151924 1.60190719 12.59108423 +Pt 1.42599161 4.06697783 12.6276803 +Pt 4.29860429 4.06882801 12.56796569 +Pt 7.14153367 4.04361153 12.69388597 +Pt 2.87587813 6.51290734 12.58626127 +Pt 5.75521885 6.53179777 12.65533235 +Pt 8.52707712 6.47850526 12.6304684 +Pt 0.06274652 -0.06709794 14.91042945 +Pt 2.86213189 -0.07991553 15.08667143 +Pt 5.75370833 -0.15577163 14.92055656 +Pt 1.44177849 2.39624545 14.89537503 +Pt 4.28655429 2.46272779 14.8725309 +Pt 7.07313062 2.33421477 15.16218921 +Pt 2.9238833 4.83830138 14.88528076 +Pt 5.72535144 4.84284787 14.92305038 +Pt 8.5627323 4.75757842 15.24419527 +C 5.13531199 1.31473863 17.42531144 +C 6.47668229 2.07693701 17.17624255 +C 4.5266226 0.90324889 16.09717671 +H 5.30668183 0.43438153 18.05690038 +H 4.42782704 1.96328394 17.95602059 +H 6.41434368 3.09463422 17.56826918 +H 7.31578456 1.54587256 17.62348872 +O 4.07870192 -1.85872469 18.01413667 +C 4.5568082 -2.62991922 17.21349957 +H 5.18685238 -3.48123164 17.54157028 +H 3.24653406 0.25423605 16.64157991 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 468, +label = "OO[Pt] + vacantX <=> OO[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.52197e-14,'m^2/(molecule*s)'), n=2.21092, Ea=(30.8877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03302, dn = +|- 0.00418517, dEa = +|- 0.0263581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {1,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01573735 1.63724869 12.6323369 +Pt 2.82762411 1.63698977 12.6307834 +Pt 5.65523004 1.6354906 12.58524661 +Pt 1.40629081 4.07948425 12.58903521 +Pt 4.24216852 4.08375081 12.58456718 +Pt 7.0662756 4.08223727 12.58807133 +Pt 2.82866314 6.54040808 12.58779911 +Pt 5.65340136 6.53168402 12.62540163 +Pt 8.4796609 6.53919545 12.58795839 +Pt -0.02096333 -0.00886419 14.96388676 +Pt 2.81434308 -0.00980932 14.96215366 +Pt 5.64358867 -0.02620714 14.8972686 +Pt 1.39437859 2.44968659 14.96272054 +Pt 4.12744745 2.3916824 14.88987131 +Pt 7.15510848 2.38690288 14.90525801 +Pt 2.79548613 4.90928297 14.89796018 +Pt 5.6407344 5.01090252 14.89817697 +Pt 8.48801183 4.90613008 14.90110506 +O 5.57979371 3.21135387 17.84254024 +O 5.62907068 3.22055671 16.29348469 +H 5.07043436 2.38994107 17.97422945 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 469, +label = "CO[Pt] + NC=[Pt] <=> NC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.71255e-17,'m^2/(molecule*s)'), n=1.59068, Ea=(57.7345,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02227, dn = +|- 0.00283804, dEa = +|- 0.0178739 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00399653 1.6352509 12.58649089 +Pt 2.83551387 1.6063833 12.6232103 +Pt 5.65483565 1.63418001 12.57760122 +Pt 1.39836203 4.0984673 12.6083561 +Pt 4.24316535 4.08593516 12.5746876 +Pt 7.08185887 4.0945684 12.62225806 +Pt 2.82239295 6.53832943 12.57660381 +Pt 5.67754355 6.54918095 12.63343616 +Pt 8.46577188 6.52850098 12.68086778 +Pt -0.03456101 -0.00031703 14.90076164 +Pt 2.79157035 0.03606037 15.15147449 +Pt 5.66622445 0.01583521 14.90218226 +Pt 1.4138291 2.45267207 14.88996984 +Pt 4.24958264 2.46909142 14.91515784 +Pt 7.05539387 2.43241005 14.90579212 +Pt 2.84836416 4.90725892 14.91159667 +Pt 5.63067861 4.8947971 14.91113073 +Pt 8.50814431 4.87632524 15.01316545 +O 8.42580334 4.72593928 17.1372196 +C 8.72958274 5.79434212 17.83427671 +H 8.58085676 5.67487237 18.91685736 +H 9.61637488 6.3794888 17.54050413 +H 7.85039925 6.70012119 17.52955295 +N 1.5240064 -0.02019122 17.83974543 +C 2.68409591 0.24498554 17.17771465 +H 1.19962211 0.58322074 18.58006399 +H 0.86581496 -0.68989987 17.46705561 +H 3.18271567 1.13363389 17.57131667 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 470, +label = "[Pt]CCC[Pt] + N#[Pt] <=> [Pt]CCC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.86482e-08,'m^2/(molecule*s)'), n=0.76264, Ea=(166.411,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03193, dn = +|- 0.00404976, dEa = +|- 0.0255053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 N u0 p1 c0 {13,T} +13 *2 X u0 p0 c0 {12,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00521973 1.66087879 12.62034237 +Pt 2.85911521 1.64147374 12.63974216 +Pt 5.677264 1.64820385 12.67304476 +Pt 1.43567063 4.09346727 12.58390742 +Pt 4.26166982 4.08154409 12.60036511 +Pt 7.08759063 4.07211215 12.6176019 +Pt 2.83080336 6.57716311 12.62845292 +Pt 5.70160891 6.58019536 12.61869138 +Pt 8.50539059 6.54645354 12.59411184 +Pt 0.04919727 0.02590423 14.92149504 +Pt 2.86739755 0.00619016 15.06156567 +Pt 5.70938297 -0.02961327 15.00079744 +Pt 1.44647598 2.46279988 14.90746629 +Pt 4.28926834 2.62059261 15.0273793 +Pt 7.11672806 2.45673766 15.12438199 +Pt 2.86470823 4.94140636 14.90829278 +Pt 5.70005996 4.96537506 14.89340251 +Pt 8.52763805 4.84897079 14.88707384 +C 5.61535216 2.84994251 17.7406426 +C 6.98150759 2.41388079 17.21084474 +C 4.39796383 2.3724281 16.99987783 +H 5.55300519 3.95159212 17.71308024 +H 5.53470331 2.56605214 18.80304206 +H 7.77513009 3.0643755 17.58299055 +H 7.20172874 1.38237852 17.49257382 +H 3.44975994 2.50646132 17.52960216 +H 4.38118382 0.97004514 17.00138525 +N 4.31978514 -0.07425967 16.41314685 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 471, +label = "O=CC[Pt] + C$[Pt] <=> O=CC=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.54995e-13,'m^2/(molecule*s)'), n=1.56535, Ea=(133.643,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04219, dn = +|- 0.00532404, dEa = +|- 0.0335307 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03568013 1.58634193 12.62169532 +Pt 2.85751383 1.60778074 12.57923381 +Pt 5.69556058 1.60758238 12.5863423 +Pt 1.46521872 4.05996992 12.61736983 +Pt 4.27820097 4.06997878 12.62670422 +Pt 7.08573759 4.06935068 12.64944793 +Pt 2.86546985 6.50725851 12.61279799 +Pt 5.68235063 6.50254526 12.62336081 +Pt 8.52438466 6.50653885 12.5850268 +Pt 0.06682283 0.0463857 15.02645871 +Pt 2.92121499 -0.02902904 14.89241439 +Pt 5.70049722 -0.04196007 14.91479425 +Pt 1.47812476 2.39889563 14.93645615 +Pt 4.30240269 2.36162638 14.8952528 +Pt 7.15220994 2.36998071 14.93413591 +Pt 2.80421076 4.80178184 15.02249038 +Pt 5.85364658 4.76957253 15.0599084 +Pt 8.58356675 4.84684459 14.92562015 +O 6.90804292 5.37766569 18.76874154 +C 5.20855682 5.08696278 17.1472381 +C 6.22590956 5.88929922 17.90101193 +H 4.90209854 4.14530059 17.59722478 +H 4.04457361 5.81083313 17.25196705 +H 6.31899156 6.95130477 17.60205239 +C 0.01767595 -1.66411869 16.04393524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 472, +label = "C=CC=[Pt] + NC=[Pt] <=> C=CC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.71057e-17,'m^2/(molecule*s)'), n=1.71719, Ea=(113.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01276, dn = +|- 0.00163409, dEa = +|- 0.0102914 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {6,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01488132 1.6262478 12.68149126 +Pt 2.83426549 1.6476106 12.57920368 +Pt 5.68740374 1.65725383 12.63344439 +Pt 1.41831337 4.09644315 12.58355972 +Pt 4.24761763 4.09959428 12.58227708 +Pt 7.09156099 4.06888984 12.62041625 +Pt 2.85296248 6.56371718 12.63611245 +Pt 5.65098218 6.57087248 12.61033104 +Pt 8.50037606 6.55637592 12.57770239 +Pt 0.0002551 0.00397378 15.15198588 +Pt 2.85291279 0.0355013 14.91301657 +Pt 5.65283098 0.03686859 14.92088189 +Pt 1.42469871 2.48025604 14.89932463 +Pt 4.23118345 2.47982834 14.90477052 +Pt 7.06709242 2.5494419 15.13440349 +Pt 2.81892694 4.91509337 14.91401282 +Pt 5.66756417 4.94101662 14.86483782 +Pt 8.5170464 4.9723677 14.90875917 +C 6.08166662 3.37820127 17.92367923 +C 6.21435715 4.24270314 18.96111799 +C 7.1994489 2.89384621 17.14010392 +H 5.09826687 2.95981216 17.71684861 +H 5.37390927 4.49409977 19.59878215 +H 7.17221955 4.69436526 19.20065835 +H 8.13692028 3.40337425 17.39585732 +N -0.53447164 0.49364609 17.957738 +C 0.05354416 -0.25779634 17.10412863 +H -0.42824657 0.31256377 18.95274884 +H -1.0255871 1.60303536 17.53792857 +H 0.62370972 -1.11951749 17.46126478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 473, +label = "CN[Pt] + NC#[Pt] <=> CN=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69159e-07,'m^2/(molecule*s)'), n=0.435098, Ea=(176.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03116, dn = +|- 0.00395339, dEa = +|- 0.0248984 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02809187 1.63555082 12.58985294 +Pt 2.84926933 1.64063203 12.65760409 +Pt 5.63609601 1.65891344 12.65196135 +Pt 1.36521645 4.08152815 12.56834668 +Pt 4.21559716 4.09021454 12.60646863 +Pt 7.02885595 4.06995016 12.6560834 +Pt 2.79784256 6.562792 12.5682172 +Pt 5.65295861 6.49365525 12.65583613 +Pt 8.46498891 6.53765832 12.5904221 +Pt -0.05023581 -0.01750395 14.904315 +Pt 2.75753222 0.00918975 14.96801848 +Pt 5.55423235 0.01824245 14.91746479 +Pt 1.37214211 2.4588954 14.90741059 +Pt 4.11036121 2.50878912 15.07876038 +Pt 7.1398764 2.38141039 15.02393209 +Pt 2.66355498 4.97162641 14.83287862 +Pt 5.52089731 4.93790356 15.09701343 +Pt 8.39545028 4.93706842 14.92188607 +N 4.8288978 3.70185592 16.6225692 +C 3.94892714 4.1934756 17.6858899 +H 4.51400112 4.88429876 18.32388758 +H 3.06181964 4.71442316 17.30735766 +H 3.61913402 3.34013471 18.29109908 +H 5.84537353 3.08922619 17.07566273 +N 7.83148472 1.90602705 17.84381879 +C 7.00977244 2.39719868 16.94869411 +H 8.68951053 1.41995321 17.58345566 +H 7.63059083 1.99337639 18.83302562 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 474, +label = "O=C=C[Pt] + C[Pt] <=> C=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57587e-11,'m^2/(molecule*s)'), n=0.720163, Ea=(204.388,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03886, dn = +|- 0.00491168, dEa = +|- 0.0309337 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02154315 1.64435213 12.61745977 +Pt 2.82596265 1.63266928 12.57804718 +Pt 5.67510476 1.62444596 12.66900147 +Pt 1.40058841 4.09291512 12.59108113 +Pt 4.23797898 4.08879109 12.57812474 +Pt 7.06529181 4.06840491 12.62554774 +Pt 2.81014559 6.54592131 12.61623689 +Pt 5.65684816 6.53935736 12.57215349 +Pt 8.50518905 6.55413195 12.64118354 +Pt -0.00685159 -0.01182726 14.89454927 +Pt 2.76744327 0.00785731 14.92127182 +Pt 5.59093336 -0.00925019 15.08379954 +Pt 1.41060634 2.46025101 14.89620995 +Pt 4.19084382 2.47875095 14.89353369 +Pt 7.05800665 2.48360149 15.05683571 +Pt 2.81179678 4.89889652 14.91027351 +Pt 5.61723734 4.93111094 14.9154455 +Pt 8.45552195 4.90718183 14.92588258 +O 9.10411328 2.36199758 18.32980712 +C 6.87256859 2.38282903 17.16961977 +C 8.08031403 2.44413561 17.78497875 +H 6.13467728 3.09171412 17.54419851 +C 5.58953429 -0.04184521 17.0497807 +H 6.2302958 -0.76236528 17.56194804 +H 4.66152219 0.20198829 17.57008106 +H 6.37315689 1.2325295 17.2549087 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 475, +label = "CC(=O)[Pt] + NN[Pt] <=> NN=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.86224e-16,'m^2/(molecule*s)'), n=0.833145, Ea=(139.295,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02299, dn = +|- 0.00292821, dEa = +|- 0.0184418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02330885 1.6169638 12.65087317 +Pt 2.82305466 1.62132517 12.5798593 +Pt 5.67105295 1.62945114 12.6208442 +Pt 1.40236586 4.07575258 12.57333098 +Pt 4.23958193 4.07560257 12.58742137 +Pt 7.06978781 4.05259645 12.61197117 +Pt 2.83862405 6.5373802 12.63105185 +Pt 5.62805805 6.54105919 12.64197969 +Pt 8.48032458 6.52524551 12.57529863 +Pt -0.0273796 -0.04248934 15.08275463 +Pt 2.83184174 -0.02772749 14.91014838 +Pt 5.6182683 -0.03315918 14.90409885 +Pt 1.40537038 2.4404771 14.89078966 +Pt 4.21594741 2.42414717 14.90465254 +Pt 7.03620969 2.44667857 15.12028702 +Pt 2.79553666 4.85596219 14.90759332 +Pt 5.64977175 4.85316961 14.91061904 +Pt 8.47260585 4.87811462 14.91142711 +O 7.98126593 3.36360817 17.763677 +C 5.89853113 2.17687521 18.08622384 +C 7.23417542 2.45139553 17.39482104 +H 5.42717004 1.2657336 17.719396 +H 6.08216784 2.09948769 19.16359363 +H 5.22542376 3.01937803 17.90873749 +N -0.59190563 -0.81208476 17.78988962 +N -0.00890122 0.13776112 17.09255391 +H -0.6583355 -0.68253162 18.79449005 +H -1.13432578 -1.55646974 17.34403341 +H -0.64320748 1.35240311 17.21027156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 476, +label = "NN[Pt] + [Pt] <=> NN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44379e-11,'m^2/(molecule*s)'), n=0.921572, Ea=(45.6434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0064, dn = +|- 0.000822553, dEa = +|- 0.00518042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01918444 1.64231567 12.6087323 +Pt 2.81301122 1.63629999 12.57936145 +Pt 5.66282402 1.64850241 12.61341829 +Pt 1.40912237 4.08917617 12.58229259 +Pt 4.24919402 4.10245053 12.62799996 +Pt 7.06582732 4.08655568 12.62656943 +Pt 2.82110197 6.54844806 12.6033459 +Pt 5.64547817 6.52492397 12.64654257 +Pt 8.48336373 6.54955398 12.59328244 +Pt -0.03710889 0.03478883 14.95026893 +Pt 2.80544656 0.02229588 14.92846725 +Pt 5.63568425 0.01662147 14.93272606 +Pt 1.38282266 2.46429633 14.92320822 +Pt 4.19524689 2.43907202 14.89815334 +Pt 7.04950848 2.46239541 15.05095159 +Pt 2.78880746 4.92016783 14.91907577 +Pt 5.62338192 4.93588863 15.05904879 +Pt 8.4888717 4.92725043 14.89715503 +N 4.83030929 4.28029942 17.92806589 +N 5.91909116 4.45876273 17.09002791 +H 4.25491126 5.11673119 18.0373133 +H 4.25972582 3.50833527 17.58868411 +H 6.5207125 5.182311 17.48351847 +H 6.6643033 3.16023679 16.50232273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 477, +label = "C=CC=[Pt] + O[Pt] <=> O=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60075e-15,'m^2/(molecule*s)'), n=0.379464, Ea=(111.107,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04177, dn = +|- 0.00527161, dEa = +|- 0.0332005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00797892 1.6526109 12.63688147 +Pt 2.85790339 1.65778661 12.63918771 +Pt 5.66759051 1.62012659 12.5805043 +Pt 1.42512155 4.08391015 12.58083564 +Pt 4.27963308 4.07895871 12.64330447 +Pt 7.07172256 4.07713256 12.63443398 +Pt 2.84723226 6.5222291 12.57664711 +Pt 5.66957652 6.51606851 12.61561646 +Pt 8.48664897 6.52408538 12.58110103 +Pt 0.0027413 -0.01217012 14.92306301 +Pt 2.84370194 -0.00675908 14.92668834 +Pt 5.66598546 -0.11460538 14.86654993 +Pt 1.42948362 2.43388608 14.94036327 +Pt 4.22606167 2.36046678 14.97308696 +Pt 7.12462187 2.35385668 14.95109142 +Pt 2.83870653 4.86103972 14.90405161 +Pt 5.66952064 5.04526121 15.06395468 +Pt 8.50597027 4.85546562 14.90395338 +C 4.6993249 5.21641086 17.97835624 +C 4.8971673 5.75033959 19.20678121 +C 5.77538359 4.81758584 17.10233619 +H 3.6815204 5.02729684 17.6472026 +H 4.06432999 5.99003344 19.8556274 +H 5.89319369 5.96134391 19.57734504 +H 6.76849707 5.04234121 17.50092791 +O 5.69467904 2.33896266 16.46377812 +H 5.71392496 3.51976306 16.8769969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 478, +label = "[Pt]CCC[Pt] + NC#[Pt] <=> [Pt]CCC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17217e-08,'m^2/(molecule*s)'), n=0.575978, Ea=(202.84,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01431, dn = +|- 0.00183101, dEa = +|- 0.0115316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01481027 1.68066963 12.58851592 +Pt 2.85079783 1.63708856 12.61675836 +Pt 5.67756471 1.64257149 12.63477656 +Pt 1.44267354 4.10757573 12.64419866 +Pt 4.24974189 4.06529383 12.64637404 +Pt 7.05930538 4.09239791 12.68863696 +Pt 2.84001375 6.51241067 12.59109109 +Pt 5.66938356 6.51850617 12.58724751 +Pt 8.4956862 6.53133951 12.584738 +Pt -0.00118559 0.07516709 14.82898483 +Pt 2.81513061 -0.03918681 14.90599148 +Pt 5.68373099 -0.05202726 14.88018417 +Pt 1.41054434 2.45626973 14.91249289 +Pt 4.24255936 2.33416991 15.0211993 +Pt 7.08496172 2.46141098 15.1362858 +Pt 2.85812316 4.90399948 15.12437411 +Pt 5.63918167 4.90949326 15.05942789 +Pt 8.50960772 4.90381653 14.93796784 +C 5.56639623 2.00299611 17.74137898 +C 6.91740141 2.49784974 17.21661867 +C 4.33849011 2.42046254 16.9894934 +H 5.46468099 2.27052697 18.8062814 +H 5.54140391 0.8990319 17.69824563 +H 7.08942234 3.53581968 17.50757735 +H 7.7300836 1.88552795 17.6137385 +H 3.38983901 2.27510364 17.51711824 +H 4.23682681 3.85539951 17.06548404 +N 4.47680482 5.8417097 17.67736426 +C 4.33658833 4.99615061 16.60944076 +H 4.84884806 6.76715595 17.49842759 +H 3.81994318 5.76957873 18.44514965 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 479, +label = "[Pt]CCC#[Pt] + [Pt]C=N <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0807e-08,'m^2/(molecule*s)'), n=0.599001, Ea=(196.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01229, dn = +|- 0.00157383, dEa = +|- 0.00991191 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00942993 1.66980984 12.64619806 +Pt 2.87486659 1.60989958 12.6730687 +Pt 5.70174751 1.66443119 12.6700476 +Pt 1.43187981 4.08246063 12.5922065 +Pt 4.24269715 4.06192164 12.60017354 +Pt 7.0929967 4.1071239 12.57966571 +Pt 2.80164616 6.57028294 12.67126996 +Pt 5.66346988 6.57590026 12.58161356 +Pt 8.51627144 6.58158313 12.62747748 +Pt 0.01641312 0.040889 14.92716759 +Pt 2.79304843 -0.05156203 15.1673933 +Pt 5.74671953 0.07215306 15.11589342 +Pt 1.49530386 2.43749775 14.9284895 +Pt 4.25596063 2.42270621 15.11006737 +Pt 7.20303563 2.56822582 15.07446779 +Pt 2.8694724 4.89295896 14.92061919 +Pt 5.58651939 4.91679008 14.86189982 +Pt 8.62949626 4.96750775 14.90450753 +C 7.06793111 4.661384 17.35130194 +C 7.11933546 3.17465265 16.95620822 +C 7.07730925 5.46657819 16.06443072 +H 6.17652009 4.87695111 17.95978681 +H 7.94155508 4.8811594 17.98513562 +H 7.52512505 2.50006101 17.717192 +H 5.66447586 2.68188144 17.17666723 +N 5.28439461 0.6303023 17.06383259 +C 4.76644713 1.89676373 17.08729029 +H 4.00285832 2.11415201 17.8403998 +H 4.7167013 -0.05011303 17.5621051 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 480, +label = "[Pt]=CCC=[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86315e-14,'m^2/(molecule*s)'), n=1.55854, Ea=(45.3133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01936, dn = +|- 0.00247059, dEa = +|- 0.0155597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {13,D} +8 *1 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {7,D} +14 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *3 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0169179 1.65070525 12.68968531 +Pt 2.889485 1.66598657 12.63530714 +Pt 5.70274034 1.63818545 12.63835486 +Pt 1.44649494 4.09483395 12.57820248 +Pt 4.28233799 4.08736535 12.58369398 +Pt 7.12186211 4.07959013 12.58223973 +Pt 2.8641214 6.56850742 12.6462206 +Pt 5.67211456 6.60200094 12.60295696 +Pt 8.55149331 6.56003076 12.62370617 +Pt 0.08719716 0.04862757 15.09501973 +Pt 2.91179125 0.01917199 14.91511128 +Pt 5.71457053 -0.09009404 15.05771414 +Pt 1.49873777 2.4874688 14.93198243 +Pt 4.33057301 2.46150378 15.06443421 +Pt 7.09686578 2.48342854 15.08168334 +Pt 2.90408965 4.87384777 14.8811649 +Pt 5.74000314 4.9800202 14.81819255 +Pt 8.54429812 4.88066624 14.91157562 +C 5.66252256 1.44539175 17.60817359 +C 5.70290431 2.57816856 16.60643695 +C 5.85619524 0.0719198 17.0277685 +H 6.41746414 1.64171185 18.39237825 +H 4.69312685 1.47135432 18.13247999 +H 5.68977674 3.55205746 17.10421345 +H 5.49081896 -0.76217792 17.63224808 +O 4.68349214 8.24442319 17.80947069 +N 4.15817492 7.16564711 17.06886082 +H 2.93745724 7.19000728 17.18983776 +H 4.78428053 7.87824488 18.70826905 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 481, +label = "[Pt]CCC#[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11468e-13,'m^2/(molecule*s)'), n=1.51742, Ea=(183.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01612, dn = +|- 0.00206032, dEa = +|- 0.0129759 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *1 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {11,S} +18 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *3 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00995871 1.64147601 12.65949038 +Pt 2.89398153 1.64877148 12.63807884 +Pt 5.71689294 1.61955398 12.72483287 +Pt 1.43303644 4.06961287 12.57457104 +Pt 4.26532294 4.05309776 12.59709138 +Pt 7.08274841 4.04429596 12.59902211 +Pt 2.83541767 6.53714438 12.63040455 +Pt 5.67390241 6.54713093 12.55718718 +Pt 8.52919331 6.54458228 12.60319887 +Pt 0.04296641 -0.04987671 14.94094297 +Pt 2.82741013 -0.05307601 14.89478991 +Pt 5.66357282 -0.19634586 15.08498361 +Pt 1.46317158 2.39764686 14.90097614 +Pt 4.2378529 2.40126713 15.08812966 +Pt 7.19753177 2.40621651 15.3258403 +Pt 2.87181193 4.83513215 14.89898068 +Pt 5.68067855 4.92131103 14.85713991 +Pt 8.49976839 4.8453599 14.84038769 +C 6.10037568 3.18888268 17.73898414 +C 7.5687404 2.90350691 17.38384761 +C 5.54875755 2.48646783 16.52308852 +H 5.75675582 2.7823787 18.69676122 +H 5.86162424 4.25702382 17.7011811 +H 8.23975741 3.75487056 17.43154565 +H 7.98546613 2.02762854 17.87190675 +O 6.78973467 -0.41814861 17.78470666 +C 4.44264937 -0.40717629 18.00177403 +C 5.63587671 -0.05618189 17.14268458 +H 3.53171858 0.0471786 17.61138853 +H 4.6239144 -0.05769063 19.02479689 +H 4.31736937 -1.49152176 18.0306897 +H 5.55689443 1.18134962 17.0515378 +H 7.53263082 -0.37983524 17.13770533 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 482, +label = "[Pt]N=C + [Pt]C=N <=> N=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83392e-09,'m^2/(molecule*s)'), n=1.48497, Ea=(128.669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00834, dn = +|- 0.00106956, dEa = +|- 0.00673605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00953275 1.66744941 12.65674779 +Pt 2.83368182 1.66095034 12.57649145 +Pt 5.68200233 1.6642934 12.60372265 +Pt 1.4356088 4.07909021 12.65201084 +Pt 4.25679558 4.1280715 12.59020481 +Pt 7.08952852 4.08833814 12.64577591 +Pt 2.86720845 6.57906479 12.63245286 +Pt 5.65063157 6.58775032 12.60689709 +Pt 8.51483074 6.54534812 12.55869583 +Pt 0.04854294 0.10041161 15.10938196 +Pt 2.90921119 0.03603074 14.86811316 +Pt 5.6745499 0.04795611 14.89799972 +Pt 1.51238392 2.57935591 14.97785045 +Pt 4.25189618 2.52803756 14.87447366 +Pt 6.9962767 2.59965632 15.0638993 +Pt 2.87396183 5.00781341 14.95235193 +Pt 5.67402871 5.01580351 14.91159934 +Pt 8.52961162 5.00168424 14.93555525 +N 6.85333783 2.35877886 17.08450074 +C 6.33570042 3.10299035 17.97417274 +H 5.79513542 4.01969306 17.73011684 +H 6.42050356 2.82319983 19.02753113 +N 9.78887434 1.81973169 16.94717883 +C 8.85338869 0.94197844 16.88706948 +H 7.72856726 1.33596365 17.39847341 +H 9.8846381 2.43964117 17.74940167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 483, +label = "CCO[Pt] + CC=[Pt] <=> CC(C)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.23085e-19,'m^2/(molecule*s)'), n=2.26723, Ea=(180.491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03596, dn = +|- 0.00455115, dEa = +|- 0.028663 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02703618 1.65262822 12.63294292 +Pt 2.81532339 1.63643189 12.57364019 +Pt 5.67274023 1.63739108 12.60761754 +Pt 1.43667397 4.10399418 12.64707241 +Pt 4.22313335 4.09752025 12.61294153 +Pt 7.08583324 4.06927363 12.60673739 +Pt 2.82720755 6.5165853 12.64345512 +Pt 5.65402676 6.55510724 12.56781034 +Pt 8.48913442 6.54151402 12.58466738 +Pt 0.00610355 0.00949532 14.91164167 +Pt 2.82823888 0.00748433 14.91904649 +Pt 5.65034749 -0.01123405 14.91272569 +Pt 1.416333 2.44624271 14.91754651 +Pt 4.21912316 2.42873422 14.86162933 +Pt 7.06612271 2.47724221 15.05608743 +Pt 2.85425833 4.8909069 15.20820815 +Pt 5.67156943 4.94652712 14.84055133 +Pt 8.49349669 4.92509499 14.9137229 +O 6.78655677 2.34127956 17.17592226 +C 6.55844347 3.3499499 17.98141536 +C 4.76691343 4.01004907 17.85085518 +H 6.52697633 3.0434172 19.03388037 +H 7.09348807 4.28840969 17.8047752 +H 4.67665631 4.46435808 18.83002494 +H 4.30994888 3.04425953 17.68881968 +H 5.10748119 4.60818699 17.00536725 +C 1.94458291 4.28827011 18.05732244 +C 2.9861348 4.94795553 17.2000684 +H 2.21363975 4.34205935 19.11842305 +H 1.00246318 4.8336233 17.9186582 +H 1.76193228 3.24841108 17.77993724 +H 3.3104679 5.92818993 17.54904275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 484, +label = "N[Pt] + N=[Pt] <=> N#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.97449e-07,'m^2/(molecule*s)'), n=0.408947, Ea=(73.7813,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00905, dn = +|- 0.0011604, dEa = +|- 0.00730816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01066646 1.62855547 12.59935424 +Pt 2.85646201 1.61730864 12.60847332 +Pt 5.70155215 1.64317113 12.64587594 +Pt 1.42075876 4.08138686 12.60191256 +Pt 4.25789633 4.08137371 12.59417698 +Pt 7.09132628 4.04959165 12.64520215 +Pt 2.83838565 6.53745845 12.60237057 +Pt 5.69092583 6.52662441 12.60866116 +Pt 8.47037346 6.55291156 12.62578453 +Pt -0.0430116 -0.09486994 14.9057493 +Pt 2.88264499 -0.0288188 15.18009844 +Pt 5.64354299 -0.02519471 14.92604281 +Pt 1.47792128 2.5402693 14.90542754 +Pt 4.30098564 2.45158233 14.92573828 +Pt 7.1253532 2.42549537 15.11107616 +Pt 2.85191892 4.89394447 14.91452264 +Pt 5.6910795 4.85832532 14.92561411 +Pt 8.50699989 4.93501058 14.9254217 +N 7.73720405 2.07468816 17.09437079 +H 7.00825742 1.54948452 17.57624405 +H 7.83129323 2.97065143 17.57160901 +N 1.27800113 0.89965004 16.04988846 +H 0.53825909 1.32673082 16.86679089 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 485, +label = "C=C=C[Pt] + CC(=O)[Pt] <=> C=C=CC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.12376e-19,'m^2/(molecule*s)'), n=2.11623, Ea=(102.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01466, dn = +|- 0.00187517, dEa = +|- 0.0118098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04847243 1.62480717 12.60001809 +Pt 2.84042307 1.61925796 12.57841673 +Pt 5.65421936 1.63831267 12.69333667 +Pt 1.45739877 4.08804216 12.60592401 +Pt 4.25975941 4.06529884 12.63056332 +Pt 7.09680689 4.06435442 12.61547766 +Pt 2.84093705 6.49676709 12.63923884 +Pt 5.66362513 6.51415418 12.59759024 +Pt 8.51093536 6.53070606 12.58023229 +Pt 0.00370005 0.01722018 14.93311177 +Pt 2.84111938 -0.03749709 14.8835811 +Pt 5.71800269 -0.0554795 14.9341223 +Pt 1.35271603 2.41832305 14.83766354 +Pt 4.21263556 2.32547604 15.01967721 +Pt 7.09374803 2.49112288 15.18286997 +Pt 2.93812394 4.86068396 15.14840064 +Pt 5.7668248 4.94902295 14.95145688 +Pt 8.58040316 4.90463864 14.88577371 +C 3.48457899 2.56683405 17.13197757 +C 4.02801407 3.77007408 16.63491545 +C 5.31592282 4.32864049 16.83450637 +H 4.08955965 1.95839417 17.79717217 +H 2.41193078 2.41913207 17.17616091 +H 5.49556276 5.04178994 17.64025474 +O 6.25846251 1.88610277 17.81711489 +C 7.7768574 3.72762497 18.01591483 +C 6.72365307 2.89273234 17.29298084 +H 8.6657291 3.11013643 18.15951717 +H 8.04397033 4.63267557 17.47138783 +H 7.37536305 3.98616337 19.00081023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 486, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.88248e-13,'m^2/(molecule*s)'), n=1.87393, Ea=(142.782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04971, dn = +|- 0.00625001, dEa = +|- 0.0393624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0001116 1.62554677 12.60516393 +Pt 2.82932226 1.63653233 12.57911264 +Pt 5.6652306 1.63931205 12.58913885 +Pt 1.40931743 4.08882048 12.57304121 +Pt 4.26024107 4.10033625 12.62237669 +Pt 7.05284368 4.11007481 12.64699672 +Pt 2.83802261 6.54875521 12.60483921 +Pt 5.65225355 6.52336583 12.65554968 +Pt 8.49417613 6.53930113 12.58514926 +Pt -0.00728207 0.04521099 14.96214078 +Pt 2.86373788 0.0213647 14.90409854 +Pt 5.65745496 0.01135002 14.9150459 +Pt 1.44213713 2.47745578 14.91178323 +Pt 4.24738324 2.44458125 14.89963439 +Pt 7.09277077 2.46203894 14.913613 +Pt 2.82902433 4.90114592 14.89299815 +Pt 5.71937516 4.87466478 15.14692184 +Pt 8.53957099 4.91518863 14.9258191 +C 5.04997125 3.88371913 17.9920262 +C 5.71389657 4.92383439 17.1351887 +H 5.64843828 2.96113186 17.99040597 +H 4.04164804 3.63614771 17.65681138 +H 5.00235492 4.2301131 19.03340104 +H 6.66695583 5.27157807 17.55230777 +H 4.97422608 6.14325774 17.23151781 +O 0.09657166 -0.24318178 17.28171723 +N 0.65882473 0.80947937 18.03002238 +H 0.62015305 0.54325699 19.01299179 +H 1.62730333 0.94607178 17.72956761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 487, +label = "NC=[Pt] + [Pt] <=> NC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.92576e-12,'m^2/(molecule*s)'), n=1.69422, Ea=(197.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07102, dn = +|- 0.0088403, dEa = +|- 0.055676 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {4,D} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0160061 1.64185761 12.64032903 +Pt 2.83304072 1.64031097 12.58144986 +Pt 5.67826411 1.65541367 12.62854297 +Pt 1.41380986 4.09778157 12.58237581 +Pt 4.24450444 4.09407853 12.59826043 +Pt 7.07359505 4.07918163 12.62606856 +Pt 2.84190283 6.55269994 12.61891542 +Pt 5.64042337 6.55825578 12.6223798 +Pt 8.48393405 6.54423025 12.56976333 +Pt 0.01144705 -0.03166339 15.02018172 +Pt 2.84717407 0.010875 14.91961002 +Pt 5.62463484 -0.00516829 14.89377986 +Pt 1.42969077 2.4719225 14.88852203 +Pt 4.21616752 2.46360002 14.9218163 +Pt 7.03655644 2.51749165 15.08922265 +Pt 2.81297824 4.89348653 14.92103358 +Pt 5.65836452 4.91655684 14.93737791 +Pt 8.49767657 4.93823266 14.91612397 +N 6.81737177 3.20333606 17.89681702 +C 7.17322547 2.32149611 16.99859526 +H 6.93645432 3.01349353 18.885204 +H 6.41727908 4.11122345 17.6440572 +H 8.06893061 0.67495886 16.82870898 +H 8.493889 -0.08165826 16.79108212 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 488, +label = "CCC#[Pt] + O=C[Pt] <=> O=C=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61762e-10,'m^2/(molecule*s)'), n=0.605045, Ea=(135.593,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02547, dn = +|- 0.00324045, dEa = +|- 0.0204083 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 *3 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02668556 1.63910692 12.63161057 +Pt 2.84500212 1.64006066 12.59458119 +Pt 5.66860655 1.65396464 12.64881129 +Pt 1.43799311 4.08521063 12.58164072 +Pt 4.26968278 4.07665281 12.65218525 +Pt 7.08325216 4.0859927 12.61647625 +Pt 2.83694759 6.53704581 12.59264011 +Pt 5.65668705 6.50566857 12.63246809 +Pt 8.50546953 6.55416941 12.58153729 +Pt 0.01768954 0.00137703 14.94099164 +Pt 2.82383811 -0.0182786 14.90516488 +Pt 5.70895072 0.01329459 14.91869418 +Pt 1.40326205 2.44420893 14.90636509 +Pt 4.13798973 2.37712382 15.03476257 +Pt 7.13505759 2.48397467 15.0994039 +Pt 2.87481812 4.92246153 14.92340391 +Pt 5.72655994 4.92480919 15.11071994 +Pt 8.59069957 4.95275527 14.87026917 +C 7.23671982 4.11501409 17.8081836 +C 6.4119816 5.03882911 18.71566204 +C 6.56996896 3.77736368 16.50027774 +H 7.47213709 3.17227723 18.31924992 +H 8.20219885 4.58622902 17.57442468 +H 6.97529349 5.24482257 19.62751688 +H 5.46285813 4.57587625 18.99599807 +H 6.20431971 5.98654506 18.21515877 +O 3.76312493 2.04895294 17.97341422 +C 4.32042672 2.43442929 16.99975441 +H 5.36974799 3.08445969 17.07343222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 489, +label = "CC(O)=[Pt] + C=[Pt] <=> C[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12723e-05,'m^2/(molecule*s)'), n=-0.566646, Ea=(3.12722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0234, dn = +|- 0.00298011, dEa = +|- 0.0187686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01898045 1.62564463 12.64485453 +Pt 2.82835098 1.59439795 12.61131492 +Pt 5.68602701 1.6381153 12.62070787 +Pt 1.37796025 4.08056767 12.6668104 +Pt 4.22866757 4.06181108 12.57074674 +Pt 7.09544736 4.05050692 12.65778353 +Pt 2.84602468 6.51106291 12.57863759 +Pt 5.67517496 6.52405277 12.60472355 +Pt 8.48728918 6.50578865 12.61777655 +Pt 0.03448768 -0.06352357 14.92647129 +Pt 2.85923199 -0.01659552 15.04477416 +Pt 5.72673674 -0.02195644 14.84362157 +Pt 1.47027216 2.39322519 14.91193633 +Pt 4.26038945 2.41578843 14.92157111 +Pt 7.10916004 2.37585987 15.19535814 +Pt 2.86387336 4.85963304 14.93541793 +Pt 5.63916578 4.82612719 14.85953344 +Pt 8.54991305 4.8881056 15.19434495 +O 8.08876374 3.23251802 17.71001175 +C 6.53751823 1.50674934 18.08235838 +C 7.30677606 2.42090253 17.16769403 +H 5.83758795 0.87949814 17.54066714 +H 7.24557102 0.88297573 18.62933326 +H 6.00118034 2.12240522 18.80518866 +H 8.56029167 4.0531759 16.66311968 +C 7.70088616 6.19030223 16.60225504 +H 6.89646188 5.74921548 17.19358343 +H 8.46176838 6.63567765 17.24026458 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 490, +label = "CC(C)[Pt] + O=C(O)[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.09893e-19,'m^2/(molecule*s)'), n=2.5818, Ea=(141.132,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01675, dn = +|- 0.0021404, dEa = +|- 0.0134802 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01944094 1.63788267 12.65165727 +Pt 2.83333003 1.6352074 12.57918307 +Pt 5.68588435 1.64871028 12.64351273 +Pt 1.41471936 4.09018691 12.58533078 +Pt 4.24922045 4.09114351 12.5916707 +Pt 7.07511971 4.05836874 12.65264902 +Pt 2.84144178 6.5506966 12.61292792 +Pt 5.65506517 6.54590732 12.60192924 +Pt 8.49471236 6.54164732 12.57888415 +Pt 0.01626164 -0.01367382 15.02749624 +Pt 2.83277899 0.00275128 14.91579134 +Pt 5.65154609 -0.01133805 14.9184615 +Pt 1.42503754 2.45276074 14.89209376 +Pt 4.23047781 2.45441852 14.90097888 +Pt 7.07482031 2.45896117 15.22264418 +Pt 2.82825593 4.90322437 14.91197173 +Pt 5.65272638 4.9251651 14.92579466 +Pt 8.49546372 4.92543139 14.9037456 +C 8.11322216 3.22926582 17.97798913 +C 5.8722286 2.05400836 17.9914887 +C 7.12931001 2.37377861 17.2201118 +H 8.17934455 2.9077739 19.02279911 +H 7.7405792 4.26201439 17.9673023 +H 9.11149347 3.22789757 17.5391922 +H 5.25518707 1.28599296 17.52509857 +H 6.11606529 1.75568487 19.01742193 +H 5.26882451 2.96967326 18.04988072 +H 7.83157713 1.10986085 17.2323034 +O -0.88114599 -0.89231922 17.95595394 +O 1.05611954 0.27474197 18.11432546 +C -0.03156881 0.10806738 17.62170272 +H -1.60510804 -0.93099743 17.29433961 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 491, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.38472e-14,'m^2/(molecule*s)'), n=1.71572, Ea=(112.966,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02161, dn = +|- 0.00275409, dEa = +|- 0.0173452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00634184 1.62254789 12.60697113 +Pt 2.8430142 1.61243725 12.6046068 +Pt 5.69162236 1.63507902 12.64246959 +Pt 1.41449049 4.06200944 12.61668635 +Pt 4.24889853 4.0730073 12.5938093 +Pt 7.08215603 4.04346278 12.64092663 +Pt 2.84153331 6.52911753 12.61528921 +Pt 5.67912145 6.51803544 12.60500541 +Pt 8.47082361 6.5389161 12.60719445 +Pt -0.06119464 -0.08653521 14.93249783 +Pt 2.81307973 -0.0247798 15.08917466 +Pt 5.60231865 -0.0387946 14.91819513 +Pt 1.42737382 2.50876241 14.92972248 +Pt 4.26282472 2.43660048 14.92306637 +Pt 7.05233363 2.40111663 15.18825595 +Pt 2.82106251 4.88200734 14.91472372 +Pt 5.66381405 4.84124977 14.92387103 +Pt 8.47213913 4.91626492 14.93577888 +O 7.81961476 3.31321554 17.85521853 +C 6.71961976 1.24473053 18.06845858 +C 7.51772564 2.17260541 17.18664558 +H 6.69078513 0.23767557 17.65449598 +H 5.69283548 1.61913806 18.15179318 +H 7.16138147 1.22193115 19.06957581 +H 8.73748657 1.47507147 16.90849569 +H 8.25251315 3.94543305 17.23809801 +N 1.13280175 0.95472077 16.16693711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 492, +label = "OC[Pt] + CC#[Pt] <=> OC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.93798e-14,'m^2/(molecule*s)'), n=1.56909, Ea=(157.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01237, dn = +|- 0.00158439, dEa = +|- 0.00997846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00387849 1.61122242 12.59803203 +Pt 2.82767292 1.61009143 12.60107372 +Pt 5.65686502 1.62302387 12.60111875 +Pt 1.41253362 4.10472528 12.55925832 +Pt 4.25344391 4.08206987 12.62419771 +Pt 7.06473452 4.08344366 12.62328994 +Pt 2.84946074 6.556526 12.65297533 +Pt 5.65776846 6.52036528 12.64508683 +Pt 8.46302428 6.55406218 12.65382747 +Pt -0.00691725 -0.03678754 15.10408615 +Pt 2.80400817 -0.03960521 15.11556464 +Pt 5.64720708 -0.0393576 14.95425487 +Pt 1.40513527 2.49139043 14.85867112 +Pt 4.21845764 2.38349976 14.92101027 +Pt 7.08189935 2.38366439 14.91134722 +Pt 2.80586375 4.87425365 14.91874407 +Pt 5.6482388 4.74438212 15.04303858 +Pt 8.50224245 4.87615591 14.93035333 +O 6.68151608 4.48905959 17.81043116 +C 5.64106947 4.9222545 17.05848824 +H 4.69905417 4.74370026 17.58569919 +H 5.64111675 6.20048432 17.03275582 +H 7.49112655 4.48095131 17.25274235 +C 5.64151157 8.22619986 17.82266375 +C 5.63240125 7.45327567 16.53268243 +H 5.67269944 9.30019413 17.61486425 +H 4.73907548 8.00837573 18.40290768 +H 6.52280069 7.96392096 18.41751341 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 493, +label = "N=[Pt] + vacantX <=> N=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9472e-06,'m^2/(molecule*s)'), n=0.172273, Ea=(84.4832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.00356885, dEa = +|- 0.0224765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {1,D} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02213823 1.63819775 12.64868942 +Pt 2.84804742 1.63836908 12.64887752 +Pt 5.65991564 1.62910122 12.61601958 +Pt 1.41347032 4.07013208 12.59074507 +Pt 4.24502467 4.0620519 12.60528651 +Pt 7.07557671 4.06192408 12.60542986 +Pt 2.83114948 6.52372148 12.5913323 +Pt 5.66035794 6.53696198 12.56852235 +Pt 8.48951154 6.52357021 12.59133623 +Pt 0.01447331 -0.06681312 14.93156825 +Pt 2.80750595 -0.06651577 14.93139637 +Pt 5.65800094 -0.10145202 14.91372006 +Pt 1.41014112 2.4041076 14.93324667 +Pt 4.15599686 2.3782044 15.06187995 +Pt 7.15742268 2.37739468 15.06194208 +Pt 2.82158161 4.86297251 14.91588835 +Pt 5.65828345 4.91481084 14.8771196 +Pt 8.49438794 4.8627749 14.91601563 +N 5.656229 2.21735159 16.32811659 +H 5.65490053 1.52160782 17.08125762 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 494, +label = "CN[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.18185e-08,'m^2/(molecule*s)'), n=0.599294, Ea=(82.6097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0145, dn = +|- 0.00185427, dEa = +|- 0.0116782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *6 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02532994 1.65182347 12.62854496 +Pt 2.82220345 1.63781738 12.56626159 +Pt 5.6678938 1.65901188 12.59806803 +Pt 1.39322122 4.10154545 12.62452724 +Pt 4.24859885 4.09814901 12.57523762 +Pt 7.09739471 4.07407506 12.71871205 +Pt 2.82331605 6.54694627 12.57880397 +Pt 5.65718403 6.54193673 12.57995749 +Pt 8.47605166 6.51030561 12.62946465 +Pt -0.00182913 0.01075789 14.8995418 +Pt 2.79703513 0.05906513 14.91819098 +Pt 5.64925377 0.04733801 14.86950464 +Pt 1.42592013 2.46749755 14.89730625 +Pt 4.20045193 2.48923589 14.88952048 +Pt 7.05313002 2.49571212 15.08882258 +Pt 2.84495611 4.93329899 14.89887074 +Pt 5.62411685 4.95726206 14.92395271 +Pt 8.51583705 5.01335471 15.11542686 +N 6.8355174 2.23741411 17.08143677 +C 7.82343521 2.54235811 18.00747408 +H 7.46989177 2.55111536 19.04258071 +H 8.74394954 1.97017375 17.86170008 +H 8.20024657 3.69077942 17.73910303 +H 5.90309756 2.50700573 17.38780048 +N 8.6305313 4.93273545 17.1156973 +C 9.10112466 5.76478761 17.95191965 +H 9.5229283 6.72623706 17.65000037 +H 9.09063482 5.51870395 19.01615997 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 495, +label = "CC#[Pt] + O=C[Pt] <=> O=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77814e-12,'m^2/(molecule*s)'), n=1.59966, Ea=(139.197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02597, dn = +|- 0.00330347, dEa = +|- 0.0208051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00208703 1.64884836 12.65360687 +Pt 2.82278684 1.63493122 12.5963347 +Pt 5.69532847 1.63631769 12.63468886 +Pt 1.39780525 4.07131242 12.655319 +Pt 4.23146578 4.07915492 12.58196436 +Pt 7.07956926 4.0801793 12.61896106 +Pt 2.83149442 6.53279718 12.59233363 +Pt 5.65634687 6.54897161 12.58216625 +Pt 8.50619614 6.49982977 12.63132921 +Pt -0.0365799 -0.00080326 14.92019894 +Pt 2.85222188 -0.03390177 14.90464059 +Pt 5.65722462 -0.00799647 14.93923521 +Pt 1.53247403 2.35974927 15.03899729 +Pt 4.26770734 2.43135662 14.90895275 +Pt 7.02785733 2.47721653 15.12495099 +Pt 2.80011817 4.90835913 14.92067343 +Pt 5.57817739 4.93859529 14.87253789 +Pt 8.44314717 4.91284878 15.11979925 +C 6.97361848 4.14950257 17.82863292 +C 7.60318555 3.77716399 16.51752854 +H 6.00236632 4.62807968 17.66408271 +H 6.81571702 3.25693209 18.44229234 +H 7.61461197 4.84989096 18.37277802 +O 1.88862062 1.98783858 17.97674302 +C 1.34654367 2.39744376 17.0053855 +H 0.31380064 3.07362409 17.07919278 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 496, +label = "CC=[Pt] + [Pt] <=> C#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.99588e-12,'m^2/(molecule*s)'), n=1.40177, Ea=(222.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06481, dn = +|- 0.00809089, dEa = +|- 0.0509562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {4,D} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02227779 1.64184245 12.6462974 +Pt 2.81934785 1.62671348 12.57284769 +Pt 5.67667627 1.64073322 12.61177921 +Pt 1.42425898 4.08647752 12.59716972 +Pt 4.26005428 4.09473533 12.61221061 +Pt 7.08692354 4.0905424 12.62202335 +Pt 2.83606919 6.54060382 12.60592242 +Pt 5.65924503 6.51283608 12.64722074 +Pt 8.49837847 6.54516152 12.59720399 +Pt 0.02275958 0.00801876 14.94361391 +Pt 2.8557857 0.01568647 14.93064987 +Pt 5.67985174 0.00135334 14.93368836 +Pt 1.44449953 2.46097368 14.930213 +Pt 4.21741503 2.43283014 14.88876889 +Pt 7.11588572 2.45589011 15.07746323 +Pt 2.84371351 4.91458642 14.93385928 +Pt 5.68967814 4.92300218 15.0831473 +Pt 8.55131556 4.93477493 14.96204489 +C 7.47050505 4.30306014 17.86935585 +C 6.29021855 3.61805654 16.48027024 +H 8.41503076 4.85705359 18.01136917 +H 6.69152552 4.90673815 18.32940358 +H 7.61518087 3.32810968 18.32892304 +H 5.60696309 3.22191063 17.23410936 +H 7.88160316 4.54245537 16.5998165 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 497, +label = "CO[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41916e-13,'m^2/(molecule*s)'), n=1.38563, Ea=(87.5808,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00844, dn = +|- 0.00108229, dEa = +|- 0.00681623 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} {11,vdW} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00049211 1.60885017 12.61356978 +Pt 2.84291498 1.64195406 12.64895665 +Pt 5.64068392 1.61595589 12.64344675 +Pt 1.41241942 4.07713155 12.59281672 +Pt 4.24150435 4.06092235 12.62157072 +Pt 7.06925447 4.08117301 12.56369911 +Pt 2.83542625 6.53002751 12.60615241 +Pt 5.63866209 6.54713696 12.6101944 +Pt 8.49551753 6.54233105 12.61344816 +Pt 0.00916117 0.0064098 15.10246059 +Pt 2.79356618 -0.03788529 14.92273017 +Pt 5.65256084 -0.06211671 14.97465022 +Pt 1.39096726 2.44764928 14.93025584 +Pt 4.21800578 2.42471539 15.0467086 +Pt 7.08595301 2.47657909 14.88233641 +Pt 2.82170012 4.8674925 14.92425451 +Pt 5.66280617 4.90426758 14.89958403 +Pt 8.45873243 4.87330442 14.90213727 +O 4.57344891 2.53526897 17.09972677 +C 4.57903414 1.44567757 17.89631608 +H 4.75152952 1.73826554 18.94044443 +H 3.72848787 0.75726971 17.78054265 +H 5.50285278 0.73437915 17.61256239 +O 8.3784467 0.26549321 17.99181052 +C 6.34442886 -0.38454762 16.80130658 +C 7.75724085 0.00159128 16.99395857 +H 5.9757151 -1.1896737 17.44027702 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 498, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.98194e-08,'m^2/(molecule*s)'), n=0.652849, Ea=(150.533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01348, dn = +|- 0.0017253, dEa = +|- 0.0108659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00533183 1.62783531 12.58951852 +Pt 2.84022109 1.62959205 12.59770857 +Pt 5.66891724 1.61410818 12.63545809 +Pt 1.42082902 4.08685328 12.59151267 +Pt 4.25825052 4.0909402 12.60996512 +Pt 7.07599524 4.09071877 12.61101538 +Pt 2.81650508 6.54765964 12.63935834 +Pt 5.67011956 6.50744409 12.62681449 +Pt 8.51970418 6.54832822 12.6387634 +Pt 0.02588458 -0.00485679 14.92076355 +Pt 2.82845833 -0.00555198 14.92303462 +Pt 5.67874273 -0.00887515 15.18586755 +Pt 1.42547947 2.45241788 14.91308802 +Pt 4.1985599 2.44112009 14.94674033 +Pt 7.15157867 2.45627975 14.93771732 +Pt 2.82297872 4.91720892 14.91825884 +Pt 5.6821771 4.93888517 15.12604463 +Pt 8.5272087 4.91861735 14.92182599 +N 5.64273835 2.79629709 17.43336497 +C 5.61022959 3.20337835 16.18011559 +H 6.27608875 3.24669522 18.09058996 +H 5.64957055 1.58447166 17.44839327 +C 5.69088785 0.11203352 17.17091453 +H 4.78054352 -0.23096293 17.66933562 +H 6.61489779 -0.21049973 17.6565645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 499, +label = "CCO[Pt] + O=C(O)[Pt] <=> CCOC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.41511e-18,'m^2/(molecule*s)'), n=2.06226, Ea=(59.8475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01525, dn = +|- 0.00194995, dEa = +|- 0.0122807 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00057516 1.61489021 12.58187696 +Pt 2.81975975 1.62110013 12.57950531 +Pt 5.64929028 1.622837 12.58027661 +Pt 1.39979301 4.08254326 12.61524343 +Pt 4.25281414 4.09436726 12.62347474 +Pt 7.08661638 4.07735865 12.60502499 +Pt 2.81996557 6.52723119 12.59851224 +Pt 5.65497219 6.50967412 12.62679441 +Pt 8.48654878 6.51492653 12.61077084 +Pt -0.02520972 -0.0149565 14.92729315 +Pt 2.81768507 0.01531363 14.91317926 +Pt 5.64998943 -0.01361588 14.91710869 +Pt 1.39139684 2.44088738 14.92244679 +Pt 4.21087941 2.41982062 14.89961322 +Pt 7.0760357 2.39523379 14.87425898 +Pt 2.78244185 4.88498161 14.93495945 +Pt 5.63271814 4.87183218 14.96442872 +Pt 8.46628871 4.90481671 15.06237315 +O 6.31825266 4.4653722 16.98347656 +C 5.44575913 4.54628458 18.16073437 +C 5.3621632 3.1809381 18.82810123 +H 5.85358855 5.31328305 18.8243422 +H 4.46635114 4.87786347 17.81047516 +H 4.97867486 2.42971369 18.13218766 +H 6.33950117 2.85758702 19.19061826 +H 4.67961861 3.23224873 19.68115641 +O 8.55235486 4.10287536 17.89513723 +O 7.92962131 6.25468391 17.57149404 +C 7.90400499 5.0919739 17.20115187 +H 8.44773278 3.26234085 17.41341899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 500, +label = "CC(O)=[Pt] + NC[Pt] <=> NC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.39616e-14,'m^2/(molecule*s)'), n=1.31778, Ea=(59.7421,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03527, dn = +|- 0.00446553, dEa = +|- 0.0281238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0141751 1.63954273 12.62805279 +Pt 2.85808351 1.63941268 12.63231961 +Pt 5.66443928 1.64404468 12.65712542 +Pt 1.42141185 4.07807022 12.59394319 +Pt 4.25516414 4.05659545 12.63889671 +Pt 7.08474084 4.0579913 12.63623935 +Pt 2.8384829 6.53255863 12.58063976 +Pt 5.6663308 6.53126578 12.57134947 +Pt 8.49729082 6.53170288 12.5821165 +Pt 0.02517787 -0.01654102 14.91213087 +Pt 2.8385554 -0.01922736 14.91226581 +Pt 5.67252037 -0.01369044 14.8951475 +Pt 1.42824384 2.44509853 14.91561658 +Pt 4.23817995 2.47762969 15.15200222 +Pt 7.1198808 2.44635996 15.11758326 +Pt 2.8326066 4.92204313 14.90848098 +Pt 5.68017183 4.92971694 14.90941174 +Pt 8.51629142 4.91633041 14.91995562 +O 3.99926885 1.26271221 17.79711441 +C 4.05704407 3.60913398 18.04520197 +C 4.3597873 2.41643202 17.17265843 +H 4.28189771 3.37235936 19.09031259 +H 4.62358752 4.48368207 17.72720049 +H 2.99101315 3.84308399 17.95515571 +H 3.99533412 0.53630912 17.13422306 +N 7.62055069 3.28827702 17.93866831 +C 7.00427654 2.34890789 17.157693 +H 7.09683271 1.34148245 17.57286518 +H 5.7370834 2.45395579 17.19167719 +H 8.09029694 3.01668157 18.78859718 +H 7.84718797 4.19414735 17.55368625 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 501, +label = "N[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09102e-11,'m^2/(molecule*s)'), n=1.17197, Ea=(52.5976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0264, dn = +|- 0.00335686, dEa = +|- 0.0211414 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 *2 N u0 p1 c0 {5,D} {7,S} {8,vdW} +7 *3 H u0 p0 c0 {6,S} +8 *1 X u0 p0 c0 {6,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} {8,vdW} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03615039 1.63883769 12.6372148 +Pt 2.85800954 1.64188614 12.61753626 +Pt 5.65299527 1.66806805 12.69558348 +Pt 1.43443347 4.07804627 12.56906334 +Pt 4.26672573 4.08438573 12.62420275 +Pt 7.08791405 4.09016912 12.59806205 +Pt 2.83582902 6.54800609 12.57605432 +Pt 5.66268466 6.52461925 12.60489054 +Pt 8.51010508 6.55575354 12.57269233 +Pt 0.03642932 -0.02428833 14.94170738 +Pt 2.84873848 -0.05324036 14.91146658 +Pt 5.72011175 -0.03060351 14.92805646 +Pt 1.42239619 2.43242145 14.88840004 +Pt 4.23197402 2.36627772 15.03381405 +Pt 7.16916191 2.4667583 15.0431075 +Pt 2.8620198 4.91982735 14.88918308 +Pt 5.71318222 4.91299781 14.97573967 +Pt 8.582266 4.94201441 14.8495001 +N 6.77467378 3.35053722 16.84361255 +H 6.42912529 2.67047925 17.5190062 +H 7.5994164 3.79704748 17.23714989 +O 3.94744656 1.69494235 17.85121282 +N 4.01421153 2.55948662 16.97463058 +H 4.00197419 3.53776201 17.32350161 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 502, +label = "CC(=O)[Pt] + C=C=C[Pt] <=> C=C=CC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32542e-19,'m^2/(molecule*s)'), n=2.12672, Ea=(114.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01501, dn = +|- 0.00191916, dEa = +|- 0.0120868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 *2 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.004724 1.62877072 12.59609806 +Pt 2.82557404 1.65736967 12.63318773 +Pt 5.68260273 1.61537401 12.6818196 +Pt 1.4332704 4.08195963 12.59108556 +Pt 4.26093444 4.08184547 12.58171183 +Pt 7.07434789 4.05795366 12.58724486 +Pt 2.82113816 6.5524409 12.63234708 +Pt 5.64727797 6.54653029 12.61566383 +Pt 8.51701435 6.57120804 12.59599662 +Pt 0.07536563 -0.0314366 14.98178818 +Pt 2.83542399 -0.02079258 14.90777238 +Pt 5.62532383 -0.00944475 15.13393538 +Pt 1.48741379 2.45114624 14.95889406 +Pt 4.29318512 2.47217931 14.937908 +Pt 7.16816342 2.47497134 15.04398421 +Pt 2.88907488 4.88124917 14.89887284 +Pt 5.69948078 4.87667204 14.92252191 +Pt 8.48708621 4.90890501 14.83083335 +O 9.19696101 2.51969482 17.0285421 +C 7.07127619 2.68038301 18.10321934 +C 7.95145515 2.19755349 16.95712012 +H 6.03723887 2.3644228 17.98207809 +H 7.46781979 2.30980875 19.05381249 +H 7.09790839 3.77336029 18.11442299 +C 5.34142671 -0.44044958 17.28410752 +C 6.64836609 -0.16863231 16.89711666 +C 7.92268791 0.30724086 16.94111002 +H 5.00500198 -1.46580266 17.40906537 +H 4.76726993 0.31257455 17.81875733 +H 8.59282829 0.05019216 17.76212232 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 503, +label = "OC#[Pt] + ON=[Pt] <=> ON[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.43469e-12,'m^2/(molecule*s)'), n=2.26182, Ea=(83.0254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04268, dn = +|- 0.00538452, dEa = +|- 0.0339115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02251853 1.60669498 12.69901948 +Pt 2.83006144 1.6033246 12.60215355 +Pt 5.69472587 1.63197249 12.64145502 +Pt 1.40513925 4.09590675 12.58812239 +Pt 4.21510478 4.05372333 12.54999304 +Pt 7.11340791 4.04902489 12.5771041 +Pt 2.86848697 6.55107334 12.66650274 +Pt 5.65819976 6.54797344 12.60143668 +Pt 8.4988939 6.55333925 12.67929986 +Pt 0.05863236 -0.07738182 15.24442558 +Pt 2.84347102 -0.00697238 15.04648061 +Pt 5.73585563 0.0031856 14.9730941 +Pt 1.43839643 2.46701125 14.88132347 +Pt 4.23588214 2.39681978 14.90716419 +Pt 7.09980347 2.43365917 15.25684346 +Pt 2.82239385 4.87087306 14.92086495 +Pt 5.62552112 4.8001473 14.75662522 +Pt 8.53129986 4.90044267 15.02808966 +O 6.71621831 4.69990971 17.37196948 +C 6.96725883 4.25483838 16.182601 +H 6.28325197 5.7106211 17.21823895 +O 5.83637314 8.09904779 17.61579978 +N 5.83719553 7.05393245 16.65749826 +H 5.9596807 7.64836978 18.47225964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 504, +label = "O=CC[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15605e-14,'m^2/(molecule*s)'), n=1.63349, Ea=(118.562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02254, dn = +|- 0.00287138, dEa = +|- 0.0180839 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02150844 1.59568134 12.61921683 +Pt 2.85175877 1.6419449 12.58136533 +Pt 5.67158602 1.64126031 12.57306858 +Pt 1.45985851 4.08659442 12.59307685 +Pt 4.28376541 4.11411652 12.68691531 +Pt 7.05816656 4.10223888 12.62205036 +Pt 2.85632034 6.53115268 12.61908325 +Pt 5.6762162 6.5088968 12.67041357 +Pt 8.50785204 6.54067892 12.56998701 +Pt 0.03753619 0.10042581 15.0140849 +Pt 2.90230366 0.04145029 14.8839635 +Pt 5.67920862 0.03209062 14.891403 +Pt 1.45088676 2.4650589 14.92686537 +Pt 4.28513852 2.44823408 14.91577455 +Pt 7.11470171 2.45365428 14.87090557 +Pt 2.75840984 4.863672 15.02361333 +Pt 5.81554404 4.86736384 15.3796458 +Pt 8.54702812 4.903717 14.85004279 +O 7.09310147 6.71103646 18.39226003 +C 6.4238672 4.53378239 17.3985569 +C 6.36715026 5.90548377 17.91960722 +H 7.40960925 4.09610208 17.55379138 +H 5.62455652 3.91713564 17.81030563 +H 5.15393828 6.36009166 17.4939307 +O 2.87311448 5.0055086 17.98300142 +C 3.30387787 5.31373094 16.90595937 +C 4.46221643 6.06897589 16.41360111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 505, +label = "O=CC=[Pt] + N=C=[Pt] <=> O=CC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42492e-07,'m^2/(molecule*s)'), n=0.583759, Ea=(135.555,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01089, dn = +|- 0.00139495, dEa = +|- 0.00878539 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03783791 1.5978925 12.57959614 +Pt 2.86456693 1.62615084 12.62908719 +Pt 5.66197649 1.62924206 12.60763021 +Pt 1.42598733 4.07953714 12.58671286 +Pt 4.26693627 4.08429627 12.63358861 +Pt 7.07525352 4.11710751 12.58576299 +Pt 2.84878416 6.54214749 12.62857398 +Pt 5.64611122 6.51139599 12.71234617 +Pt 8.50898188 6.54860579 12.61184028 +Pt 0.03276816 -0.04960152 15.17887294 +Pt 2.82279007 -0.02595751 14.95180892 +Pt 5.63307127 -0.02237272 15.0136849 +Pt 1.46834034 2.44108446 14.91609073 +Pt 4.2128368 2.44896232 15.05859689 +Pt 7.1942106 2.48142554 14.80826712 +Pt 2.80467118 4.88901301 14.9098338 +Pt 5.68261307 4.83153983 15.19251762 +Pt 8.5122778 4.91339671 14.91241098 +O 4.45684377 4.99925885 18.36289533 +C 4.28697022 3.93691827 17.77633029 +C 5.05491281 3.47045162 16.59818881 +H 3.57664461 3.17372062 18.16347899 +H 5.95290283 2.44210409 17.16293532 +N 6.74529544 1.4404452 17.34215113 +C 7.03293485 0.88474986 16.19641026 +H 7.41350851 1.44081868 18.10959849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 506, +label = "C=C=[Pt] + OC#[Pt] <=> C$[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.68727e-09,'m^2/(molecule*s)'), n=1.01023, Ea=(269.875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00468, dn = +|- 0.000601274, dEa = +|- 0.00378681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01591649 1.622024 12.60634198 +Pt 2.86044397 1.60954168 12.61662468 +Pt 5.70785695 1.64004295 12.65118563 +Pt 1.41435651 4.08886462 12.59186553 +Pt 4.25671593 4.07917211 12.59333508 +Pt 7.09214642 4.04242322 12.65251112 +Pt 2.83170668 6.53633576 12.59716065 +Pt 5.69091754 6.52656041 12.62565788 +Pt 8.46643358 6.54985272 12.63038974 +Pt -0.05991346 -0.11259297 14.93462777 +Pt 2.86316996 -0.02204146 15.28832365 +Pt 5.62897985 -0.02724432 14.92739087 +Pt 1.49963063 2.54395711 14.9036175 +Pt 4.318797 2.44932783 14.92594918 +Pt 7.16114217 2.41282815 15.16684954 +Pt 2.85261801 4.88961051 14.91252174 +Pt 5.69546871 4.84666577 14.92605797 +Pt 8.49979032 4.93869114 14.93245921 +C 6.99021916 2.4072806 18.21969851 +C 7.60743618 2.13340587 17.07719704 +H 6.04673863 2.93608833 18.1727395 +H 7.37479434 2.11791363 19.19031123 +O 0.51306163 1.37415294 17.38576187 +C 1.22608027 0.92222686 15.96116571 +H 1.10663753 2.05521097 17.76338547 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 507, +label = "CN=[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.98779e-10,'m^2/(molecule*s)'), n=1.7566, Ea=(161.613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03164, dn = +|- 0.00401388, dEa = +|- 0.0252793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01315388 1.63489787 12.61771785 +Pt 2.83439443 1.64019079 12.61364356 +Pt 5.65544939 1.62508725 12.62270502 +Pt 1.41243626 4.08369772 12.58278785 +Pt 4.24961748 4.09710894 12.59694255 +Pt 7.06708176 4.08907785 12.60098169 +Pt 2.79464121 6.55742529 12.65716266 +Pt 5.65541924 6.50853282 12.60894362 +Pt 8.5063326 6.54863449 12.62299608 +Pt 0.03415781 -0.01582615 14.92913835 +Pt 2.80439287 -0.01591408 14.90587386 +Pt 5.66906336 -0.00719926 15.10775322 +Pt 1.41004106 2.44795848 14.92320538 +Pt 4.14323169 2.43241984 14.92301765 +Pt 7.17709566 2.42632668 14.94016294 +Pt 2.81108522 4.89318652 14.90977631 +Pt 5.66755303 4.9757458 15.06721969 +Pt 8.51604098 4.90506115 14.89801221 +N 5.65213478 3.14352431 16.1062129 +C 5.64526688 2.80498119 17.43969002 +H 6.55073059 3.06499606 17.99327692 +H 4.7039006 2.98201565 17.96580321 +H 5.71563445 1.43135768 17.37851331 +O 4.60133394 -0.38994254 17.70556777 +N 5.72407642 0.18791173 17.07330461 +H 4.84040941 -0.40701583 18.65135795 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 508, +label = "O=CC=[Pt] + O=[Pt] <=> O[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6099e-07,'m^2/(molecule*s)'), n=0.920389, Ea=(112.329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0653, dn = +|- 0.00814959, dEa = +|- 0.0513259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 O u0 p2 c0 {8,D} +8 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03108721 1.63655218 12.64050346 +Pt 2.79971188 1.6179082 12.5606425 +Pt 5.67327973 1.63886742 12.59470548 +Pt 1.41518651 4.08806623 12.57722919 +Pt 4.24153747 4.08248003 12.63144476 +Pt 7.06886494 4.08960159 12.61602281 +Pt 2.81199452 6.55421502 12.64300556 +Pt 5.65685512 6.50104 12.6698725 +Pt 8.49265941 6.55648041 12.59178496 +Pt 0.03319452 0.01002718 14.97317657 +Pt 2.7703461 -0.01717405 14.92666061 +Pt 5.78292771 -0.00857695 14.95891509 +Pt 1.40813714 2.47675071 14.91031876 +Pt 4.18904012 2.52667894 14.81549545 +Pt 7.13474611 2.50369909 15.0495264 +Pt 2.83471172 4.93064887 14.9336957 +Pt 5.68619205 4.9173763 15.13168299 +Pt 8.55474304 4.94916535 14.87288335 +O 4.79387819 3.4273122 18.4708892 +C 5.32949677 3.02475922 17.47861071 +C 6.36930151 3.6166502 16.59729697 +H 4.9457679 1.77004314 17.04162089 +H 7.15912149 4.04354662 17.2287362 +O 4.45115087 0.95474452 16.30540766 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 509, +label = "CC(C)=[Pt] + NC#[Pt] <=> NC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01915e-07,'m^2/(molecule*s)'), n=0.542085, Ea=(208.368,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0154, dn = +|- 0.00196865, dEa = +|- 0.0123985 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04255911 1.64427143 12.65115338 +Pt 2.79583577 1.62101001 12.5544044 +Pt 5.671053 1.62681319 12.62715094 +Pt 1.42470106 4.08533803 12.57627456 +Pt 4.25944738 4.11213331 12.59848372 +Pt 7.06195298 4.09143636 12.62150568 +Pt 2.81200812 6.55769214 12.64270579 +Pt 5.65381175 6.50878377 12.64092613 +Pt 8.51215654 6.57242509 12.6191791 +Pt 0.03636678 -0.01376279 14.94752928 +Pt 2.80727589 -0.00197046 14.92533074 +Pt 5.70003526 -0.00114618 15.13538127 +Pt 1.40633899 2.44975313 14.9188487 +Pt 4.16596657 2.44527814 14.78947872 +Pt 7.09253435 2.5238402 15.08402856 +Pt 2.85231548 4.90117322 14.93051073 +Pt 5.69274515 4.87215967 15.20347173 +Pt 8.54345024 4.93680001 14.84162988 +C 7.43957784 4.11413739 17.71054848 +C 5.30812247 2.89360308 17.54856322 +C 6.35103227 3.56998485 16.79305674 +H 7.00804605 4.85673232 18.39331433 +H 8.26966975 4.5864869 17.17924876 +H 7.85367361 3.29351111 18.3103612 +H 5.24132552 3.19295494 18.60075819 +H 4.31255192 2.81767781 17.09149455 +H 5.54676647 1.61152022 17.50195541 +N 6.1577149 -0.66407783 17.93907297 +C 5.76099545 0.21346288 17.04523799 +H 6.5025573 -1.58689753 17.66881062 +H 6.17754573 -0.43218402 18.92543265 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 510, +label = "CN[Pt] + [Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.95488e-05,'m^2/(molecule*s)'), n=-0.407713, Ea=(275.335,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08058, dn = +|- 0.00998447, dEa = +|- 0.062882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 N u0 p1 c0 {4,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00143256 1.64687778 12.624401 +Pt 2.83847321 1.6373773 12.58274339 +Pt 5.67871691 1.64553478 12.62202034 +Pt 1.42650598 4.09576551 12.59811618 +Pt 4.25697394 4.09730809 12.59116683 +Pt 7.09429667 4.05331669 12.67000724 +Pt 2.83704701 6.55073663 12.60515373 +Pt 5.68180173 6.53598446 12.57867371 +Pt 8.51217739 6.54645597 12.60394351 +Pt 0.05944932 -0.00945913 14.90092736 +Pt 2.86288436 0.01444214 14.92317046 +Pt 5.7010177 0.0213152 14.99187567 +Pt 1.45308672 2.46865575 14.91316134 +Pt 4.24086309 2.47464645 14.89737914 +Pt 7.08557439 2.44998392 15.11280162 +Pt 2.8572452 4.92034981 14.92829454 +Pt 5.68075859 4.93416187 14.92189913 +Pt 8.53805224 4.95107972 14.93159457 +N 7.09702822 2.19834934 17.0643558 +C 5.94441619 0.83429764 17.99297066 +H 6.62067711 1.06679434 18.81285921 +H 5.01520235 1.38853735 18.04701794 +H 5.77371025 -0.25267636 18.03249469 +H 7.97850857 1.69497685 17.26805542 +H 6.10814441 0.58260244 16.6527665 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 511, +label = "CC(O)=[Pt] + NN=[Pt] <=> NN[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000894748,'m^2/(molecule*s)'), n=-1.0514, Ea=(27.8462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05453, dn = +|- 0.00684071, dEa = +|- 0.0430826 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00298196 1.67074532 12.62245273 +Pt 2.85407876 1.63667443 12.59500995 +Pt 5.69358176 1.62629501 12.69453186 +Pt 1.45421383 4.09841895 12.61355951 +Pt 4.22528481 4.09865095 12.6701809 +Pt 7.06900317 4.04044517 12.61039861 +Pt 2.85288173 6.54620829 12.59771147 +Pt 5.70308148 6.52113061 12.55665209 +Pt 8.52463962 6.54864254 12.5899154 +Pt 0.16020753 0.03348622 14.81585266 +Pt 2.89169902 -0.00178877 14.92319985 +Pt 5.67328152 -0.06498045 15.008939 +Pt 1.50344256 2.47538117 14.92866597 +Pt 4.28597121 2.44819251 14.95772934 +Pt 7.12602538 2.37573247 15.23080234 +Pt 2.96450157 4.96844867 15.10076754 +Pt 5.7345005 4.90347932 14.91955418 +Pt 8.48706873 4.86154481 14.83681884 +O 7.29088982 1.0950111 17.80630099 +C 7.03037139 3.39022664 18.08405253 +C 7.17113186 2.21146756 17.16017131 +H 7.32848712 4.32045654 17.60812685 +H 5.9641078 3.47576997 18.32617503 +H 7.57812223 3.21122766 19.01342347 +H 7.17861239 0.21607908 17.22478425 +N 10.11069342 5.68348201 17.61620496 +N 10.82617402 6.24173799 16.6251761 +H 9.71103634 4.76210723 17.47859784 +H 10.34991217 5.96794558 18.55965878 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 512, +label = "[Pt]=CCC=[Pt] + OC#[Pt] <=> OC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.18789e-10,'m^2/(molecule*s)'), n=1.56829, Ea=(193.478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01191, dn = +|- 0.00152494, dEa = +|- 0.00960404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01576148 1.62267196 12.68043214 +Pt 2.8361234 1.620898 12.6320529 +Pt 5.69851501 1.59619269 12.62662975 +Pt 1.44460482 4.02236705 12.63141821 +Pt 4.27437159 4.04778278 12.58084604 +Pt 7.10958633 4.07794976 12.57188498 +Pt 2.88543891 6.52204974 12.66197742 +Pt 5.6522206 6.55857772 12.62903591 +Pt 8.57724814 6.51227834 12.59713559 +Pt 0.04875041 -0.11318219 15.28255554 +Pt 2.97043258 -0.13146717 14.85571916 +Pt 5.72595642 -0.16037513 15.09446013 +Pt 1.48981774 2.32655045 15.18186999 +Pt 4.28516538 2.35440691 14.94759627 +Pt 7.0398642 2.4764721 14.92642007 +Pt 2.88513145 4.74565421 14.89675914 +Pt 5.69489013 4.87966281 14.86212768 +Pt 8.55853383 4.80976468 14.92599626 +C 6.98751583 1.21103598 17.5013927 +C 6.62148458 2.41446203 16.81398613 +C 6.97810027 -0.06493893 16.69085443 +H 6.6224841 1.10748274 18.5297223 +H 8.20271228 1.40511755 17.53866351 +H 6.33570608 3.29279387 17.38686607 +H 6.9963435 -0.96358658 17.30944723 +O 1.94011008 0.66798108 17.61752167 +C 1.10520434 1.13169373 16.69777404 +H 2.7804941 0.33317061 17.20099319 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 513, +label = "[Pt]C=CC#[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.89567e-21,'m^2/(molecule*s)'), n=2.49916, Ea=(62.6206,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02492, dn = +|- 0.00317177, dEa = +|- 0.0199757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08373113 1.62763817 12.76488275 +Pt 2.8074669 1.62540953 12.66722946 +Pt 5.65103547 1.6463973 12.66564824 +Pt 1.42915276 4.10501966 12.62366465 +Pt 4.18837764 4.06220217 12.53745309 +Pt 7.14230144 4.04477994 12.55285814 +Pt 2.82185708 6.54655022 12.69161104 +Pt 5.62108057 6.63034323 12.55950246 +Pt 8.46782995 6.57246625 12.64911616 +Pt 0.0200562 0.03196735 15.25690742 +Pt 2.81190037 -0.03367409 15.14974999 +Pt 5.68298839 0.02443706 14.97872955 +Pt 1.35720348 2.50457728 14.92449622 +Pt 4.20442316 2.41224977 15.04428243 +Pt 7.03400132 2.55795839 15.38571031 +Pt 2.82205762 4.94808563 15.19437612 +Pt 5.68097713 4.90948529 14.58843079 +Pt 8.53690425 4.94969477 14.93419832 +C 5.33579286 4.27547045 17.2112729 +C 6.50880609 3.43864082 17.05471414 +C 4.4379489 4.13924265 16.02033178 +H 4.87437378 4.27973298 18.2086989 +H 7.15866041 3.29120291 17.92054192 +C 1.51623517 0.38253744 17.92968602 +C 2.64351855 0.72941579 18.58772664 +C 1.46727551 -0.27939738 16.63932053 +H 0.54844941 0.54056312 18.40833602 +H 2.59245755 1.1854957 19.56880651 +H 3.62354463 0.57347908 18.15048584 +H 1.38894106 -1.78890264 17.08201651 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 514, +label = "O=C[Pt] + [Pt] <=> C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.81977e-08,'m^2/(molecule*s)'), n=-0.22723, Ea=(113.597,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01262, dn = +|- 0.00161576, dEa = +|- 0.010176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00889765 1.65745815 12.61688929 +Pt 2.83141251 1.6501227 12.57916737 +Pt 5.67125432 1.65676451 12.61605228 +Pt 1.41515916 4.10801403 12.59244287 +Pt 4.24874897 4.10917915 12.59438495 +Pt 7.07567558 4.06487513 12.6763646 +Pt 2.83240467 6.56095784 12.59378766 +Pt 5.66548 6.5535 12.58878916 +Pt 8.4890115 6.55196469 12.58331188 +Pt 0.01770399 0.03739672 14.91777047 +Pt 2.83642417 0.05906057 14.92364148 +Pt 5.65287405 0.04098649 14.90622598 +Pt 1.4488917 2.51006288 14.90512469 +Pt 4.23225504 2.50823798 14.90663283 +Pt 7.09436369 2.5656203 15.0908345 +Pt 2.8359424 4.95832213 14.92276302 +Pt 5.6468073 4.99082187 14.93527147 +Pt 8.52093799 4.99548504 14.92561757 +O 7.81107253 3.2516706 17.99977195 +C 6.96647606 2.71087114 17.33658186 +H 5.91427105 2.58057945 17.62880883 +H 7.36366776 1.69502845 16.55146288 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 515, +label = "CCC[Pt] + CO[Pt] <=> CCC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97678e-17,'m^2/(molecule*s)'), n=1.65829, Ea=(65.6505,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02465, dn = +|- 0.00313726, dEa = +|- 0.0197584 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {17,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01187797 1.62888345 12.62261108 +Pt 2.84032306 1.65230376 12.57986963 +Pt 5.67473377 1.65698236 12.58816482 +Pt 1.42023826 4.09775678 12.56849998 +Pt 4.2698095 4.11059741 12.61521508 +Pt 7.06522334 4.12349492 12.63303949 +Pt 2.85087529 6.56114834 12.60705012 +Pt 5.66341483 6.5354378 12.6566189 +Pt 8.50451789 6.55533255 12.57599906 +Pt 0.01963848 0.09483002 14.98221481 +Pt 2.88861556 0.05651072 14.89466399 +Pt 5.67842772 0.04928565 14.90050148 +Pt 1.4694377 2.5188854 14.9199162 +Pt 4.27170935 2.48028287 14.91302526 +Pt 7.11206363 2.50705592 14.90802226 +Pt 2.85301969 4.92984188 14.88440787 +Pt 5.75267982 4.9154095 15.11545326 +Pt 8.56667797 4.95083163 14.90664322 +C 6.86844069 4.92067167 17.99322469 +C 6.51457011 5.06545962 19.48452599 +C 5.63911742 4.88397214 17.12211145 +H 7.54088844 5.72812039 17.68859556 +H 7.4268667 3.98074386 17.84801104 +H 6.02238524 6.0207605 19.681342 +H 7.41996708 5.02354971 20.0941912 +H 5.84797967 4.26201386 19.80967984 +H 4.89625751 4.16126997 17.48320303 +H 4.9965552 6.12904263 17.16777521 +O 0.25988499 -0.14155926 17.13545677 +C -0.84297124 0.02463678 18.04421235 +H -0.45892647 -0.01443348 19.06782808 +H -1.28543356 1.0061771 17.86237191 +H -1.606621 -0.74673302 17.89549757 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 516, +label = "CCC=[Pt] + O=[Pt] <=> O[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.7854e-14,'m^2/(molecule*s)'), n=1.8741, Ea=(116.123,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0463, dn = +|- 0.00583104, dEa = +|- 0.0367237 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 O u0 p2 c0 {12,D} +12 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00980285 1.61374989 12.62454824 +Pt 2.81683918 1.59895737 12.55998952 +Pt 5.69016174 1.62374046 12.58866135 +Pt 1.43131057 4.07090967 12.57616272 +Pt 4.25680606 4.0605458 12.64605036 +Pt 7.07695749 4.0718905 12.62266865 +Pt 2.81761985 6.53816287 12.65083622 +Pt 5.66102296 6.47404886 12.66353132 +Pt 8.50511667 6.53853976 12.58913752 +Pt 0.05844055 -0.03332041 14.98043317 +Pt 2.78840495 -0.06666922 14.907739 +Pt 5.79932733 -0.02035208 14.96990209 +Pt 1.43994713 2.43822113 14.89975204 +Pt 4.22953411 2.48356487 14.81700293 +Pt 7.16389568 2.46533128 15.0367597 +Pt 2.87163329 4.90184176 14.93386139 +Pt 5.73606929 4.84242706 15.22035062 +Pt 8.58580001 4.91794305 14.86433458 +C 5.65296005 2.92218756 17.71902519 +C 4.34002821 3.47711245 18.25085561 +C 6.43703284 3.60393152 16.71512041 +H 6.29200682 2.51760914 18.51148012 +H 5.16780166 1.76653872 17.07683255 +H 3.65510724 3.75014236 17.44527418 +H 4.53505254 4.3849565 18.83422047 +H 3.84733699 2.74948955 18.8989487 +H 7.41415683 3.94568199 17.08650436 +O 4.58280364 1.01499769 16.36037015 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 517, +label = "NN=[Pt] + O=C=C=[Pt] <=> NN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01301e-05,'m^2/(molecule*s)'), n=0.216496, Ea=(239.525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03211, dn = +|- 0.00407205, dEa = +|- 0.0256457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 *2 N u0 p1 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00871352 1.62217378 12.62883158 +Pt 2.83551597 1.61621474 12.57901466 +Pt 5.68149409 1.62853381 12.63406114 +Pt 1.41885313 4.07633188 12.58661437 +Pt 4.25037825 4.07036001 12.597392 +Pt 7.07863895 4.04939381 12.63681892 +Pt 2.84573149 6.52908173 12.62855584 +Pt 5.64477911 6.5315921 12.62520872 +Pt 8.48951967 6.52063395 12.56916374 +Pt 0.01507621 -0.07830894 15.00529618 +Pt 2.85710179 -0.04713452 14.91368765 +Pt 5.61567497 -0.0705105 14.89822415 +Pt 1.44770536 2.43371785 14.89120817 +Pt 4.22881974 2.41116188 14.92001444 +Pt 7.074524 2.41482699 15.0716888 +Pt 2.82260291 4.8430576 14.92761191 +Pt 5.66662649 4.85449553 14.92565359 +Pt 8.50330103 4.87264868 14.93026467 +N 7.69674863 3.01460678 17.79635107 +N 7.18335605 2.07816737 17.05339365 +H 7.90733053 2.78084493 18.76317652 +H 8.13514285 3.84451215 17.3851421 +O -0.14054475 -0.41997721 19.25077059 +C -0.12682304 -0.18406629 18.08695379 +C -0.08508986 0.32112079 16.88004262 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 518, +label = "[Pt]CCC=[Pt] + NC[Pt] <=> [Pt]CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23392e-11,'m^2/(molecule*s)'), n=0.454458, Ea=(185.679,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00832, dn = +|- 0.00106809, dEa = +|- 0.0067268 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00631692 1.65528457 12.64552166 +Pt 2.88903495 1.65396959 12.66047757 +Pt 5.69686828 1.64870438 12.6648286 +Pt 1.42847362 4.08086831 12.59085635 +Pt 4.26900285 4.06511513 12.60491474 +Pt 7.10615923 4.04397977 12.64290633 +Pt 2.85227418 6.53475189 12.57415386 +Pt 5.68572401 6.56190414 12.56215232 +Pt 8.50364206 6.52717445 12.58403359 +Pt 0.0379042 -0.0205213 14.89432125 +Pt 2.85221125 -0.02552353 14.94498722 +Pt 5.69206072 -0.05831915 14.86822854 +Pt 1.44790398 2.44083185 14.91643229 +Pt 4.21973789 2.39517957 15.12985247 +Pt 7.17431433 2.46326214 15.37159525 +Pt 2.85407144 4.89106763 14.89410049 +Pt 5.70705229 4.96037469 14.82241122 +Pt 8.53576303 4.90517669 14.94069111 +C 6.05425657 1.68765569 17.71495781 +C 7.52533779 1.97335188 17.40639866 +C 5.49068936 2.56693005 16.6060284 +H 5.71729211 1.94156263 18.72765082 +H 5.8041479 0.64132095 17.51734843 +H 8.21048778 1.13415716 17.49743436 +H 7.91816265 2.86750045 17.89003419 +H 5.33505051 3.69563491 17.24082202 +N 4.0292483 5.33591252 18.02494376 +C 5.2134832 4.68737497 18.18302916 +H 6.091768 5.25677323 17.88445527 +H 5.30067137 4.10098778 19.09408406 +H 3.91725703 5.90426335 17.1821269 +H 3.17971663 4.86260376 18.30586121 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 519, +label = "[Pt]C=N + OO[Pt] <=> N=C=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.74909e-13,'m^2/(molecule*s)'), n=1.79534, Ea=(59.8984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05723, dn = +|- 0.00717049, dEa = +|- 0.0451596 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,D} {8,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,D} {8,S} +7 *4 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02302425 1.63783379 12.62278027 +Pt 2.8315175 1.62559481 12.57480557 +Pt 5.67646327 1.64329604 12.62564484 +Pt 1.39940482 4.08446664 12.60910695 +Pt 4.23976749 4.07814264 12.57983115 +Pt 7.07946541 4.06679782 12.63897598 +Pt 2.82466366 6.53493466 12.59040785 +Pt 5.65483231 6.53834553 12.58226933 +Pt 8.48695414 6.51084362 12.61803975 +Pt -0.01016733 -0.02657082 14.91744878 +Pt 2.79832398 0.00765258 14.91468565 +Pt 5.64326352 -0.00877341 14.9105444 +Pt 1.41528901 2.42445669 14.89638737 +Pt 4.20389081 2.44115456 14.91917633 +Pt 7.02302037 2.39566009 15.11680481 +Pt 2.83165662 4.89336611 14.90547246 +Pt 5.61918034 4.90186658 14.892848 +Pt 8.47800732 4.91671652 14.97706087 +N 6.64807674 1.66687472 17.96502704 +C 7.08643176 2.43777708 17.11433756 +H 7.76630815 3.59986719 17.24242755 +H 6.77280402 1.80113928 18.96464683 +O 7.89223689 5.68382626 17.93920448 +O 8.4731065 4.61009591 17.10943632 +H 8.71374412 6.07563162 18.28842748 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 520, +label = "[Pt]CCC=[Pt] + C$[Pt] <=> [Pt]CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53442e-08,'m^2/(molecule*s)'), n=0.633693, Ea=(177.603,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03508, dn = +|- 0.00444247, dEa = +|- 0.0279786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 C u0 p0 c0 {12,Q} +12 *2 X u0 p0 c0 {11,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01894604 1.6311372 12.63783955 +Pt 2.84054372 1.63463241 12.57725853 +Pt 5.69467032 1.61486103 12.67104028 +Pt 1.40960634 4.08069363 12.58544468 +Pt 4.27155861 4.07376556 12.59941959 +Pt 7.05429368 4.08942973 12.65508415 +Pt 2.83535427 6.5274675 12.6143833 +Pt 5.6643138 6.54373612 12.63471266 +Pt 8.53568601 6.56011412 12.63528815 +Pt 0.01180537 0.07254717 15.00520904 +Pt 2.88835366 0.00228008 14.91247462 +Pt 5.68258671 -0.07563049 15.19749585 +Pt 1.42495652 2.41706518 14.89208123 +Pt 4.2660817 2.37457474 14.90646173 +Pt 7.07985006 2.54393202 15.15509517 +Pt 2.77229921 4.75631352 14.91262762 +Pt 5.70321819 4.90809672 15.10425994 +Pt 8.49284616 4.89812416 14.92063178 +C 7.19273652 1.03856341 17.72996853 +C 7.08048391 2.49560836 17.25160034 +C 7.1092455 0.09784635 16.55831262 +H 8.14020975 0.86833742 18.25507395 +H 6.38043917 0.79131309 18.42600257 +H 7.92888277 3.10074332 17.57054066 +H 6.14562036 2.95804424 17.56558877 +H 7.61893284 -1.14828632 16.97928966 +C 4.09268512 5.63533446 16.04811248 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 521, +label = "NC[Pt] + [Pt]N=O <=> C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27609e-13,'m^2/(molecule*s)'), n=1.73032, Ea=(298.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07834, dn = +|- 0.00971698, dEa = +|- 0.0611973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00925297 1.63175504 12.64975914 +Pt 2.82236108 1.6299861 12.56211017 +Pt 5.68062209 1.6454553 12.59483609 +Pt 1.42683329 4.09374 12.56341773 +Pt 4.26791092 4.10783718 12.61281203 +Pt 7.06704435 4.11104015 12.62818069 +Pt 2.85955968 6.56013646 12.63121231 +Pt 5.63612476 6.5286919 12.70394944 +Pt 8.49502736 6.55263306 12.56699284 +Pt 0.01804097 0.05896202 15.14142027 +Pt 2.86677828 0.01926264 14.91308824 +Pt 5.66444256 0.02307041 14.90497771 +Pt 1.44633091 2.48813821 14.89987075 +Pt 4.21034159 2.44001466 14.85479431 +Pt 7.10312658 2.48557414 14.99950084 +Pt 2.85289488 4.91676928 14.90164697 +Pt 5.73558744 4.87095228 15.1792082 +Pt 8.58116003 4.9592053 14.87679813 +N 5.15299249 5.63905399 17.75418148 +C 6.43926098 3.53779925 16.61708955 +H 7.23760108 3.94536136 17.23622634 +H 5.66835428 3.04065914 17.20376182 +H 5.79357704 6.2197345 17.20376341 +H 4.34413036 5.40592822 17.17296556 +O 0.22125733 1.12850348 17.83747397 +N -0.09681957 0.19262872 17.20263188 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 522, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80757e-13,'m^2/(molecule*s)'), n=1.30513, Ea=(158.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02391, dn = +|- 0.00304488, dEa = +|- 0.0191766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0110747 1.59523195 12.62488531 +Pt 2.84055882 1.63575266 12.61590251 +Pt 5.6586928 1.62609059 12.60485547 +Pt 1.44103769 4.08791823 12.64226602 +Pt 4.22990578 4.05975035 12.63181516 +Pt 7.09365288 4.0797629 12.5509989 +Pt 2.81404105 6.54649433 12.63640855 +Pt 5.63101633 6.53535273 12.59962049 +Pt 8.50098517 6.53845432 12.6023902 +Pt -0.04747122 -0.03811438 15.13369712 +Pt 2.78601938 -0.03524876 14.87549031 +Pt 5.60090236 0.02175732 15.03734812 +Pt 1.39686136 2.40911005 14.93607581 +Pt 4.25333923 2.40662728 15.05451788 +Pt 7.1084319 2.46302599 14.86945326 +Pt 2.8006334 4.87292805 14.98099981 +Pt 5.70104524 4.86286731 14.85152188 +Pt 8.47277555 4.88887888 14.9217846 +C 5.32883736 0.61339464 17.20560753 +C 6.63738306 0.55216764 17.79045136 +C 4.63429402 1.93244104 17.07420702 +H 4.67112628 -0.21381751 17.47118413 +H 7.21135453 1.4724277 17.83379146 +H 6.73322129 -0.10698447 18.64518292 +H 3.63665332 1.91195066 17.51893104 +H 5.2157469 2.77479915 17.45082019 +O -0.9244818 -1.93430273 17.04259072 +C 0.75570242 -0.54081722 18.03356629 +C -0.34863738 -0.79174524 17.01543927 +H 0.42787446 -0.85912288 19.02738218 +H 1.6198706 -1.14553008 17.74148787 +H 1.05107884 0.50752675 18.05242831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 523, +label = "CO[Pt] + [Pt]C=N <=> N=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.78074e-13,'m^2/(molecule*s)'), n=1.529, Ea=(38.5138,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02077, dn = +|- 0.00264846, dEa = +|- 0.0166799 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00684969 1.61321038 12.6104758 +Pt 2.81717599 1.60834894 12.59849982 +Pt 5.67593964 1.61567951 12.62581261 +Pt 1.3980872 4.04030998 12.62339961 +Pt 4.23455926 4.06279112 12.58116171 +Pt 7.06996237 4.04386158 12.62547518 +Pt 2.79778735 6.49817925 12.5644806 +Pt 5.6619881 6.51302093 12.59767358 +Pt 8.43933866 6.52875092 12.64604683 +Pt -0.08037964 -0.11583545 14.84122943 +Pt 2.87150372 -0.09076769 15.05273731 +Pt 5.65117273 -0.09231551 14.92244884 +Pt 1.41231649 2.39088587 15.00233602 +Pt 4.23072737 2.40693029 14.88931142 +Pt 7.03592694 2.3898271 15.0170465 +Pt 2.81501746 4.83509063 14.92876832 +Pt 5.62990462 4.84039953 14.90750601 +Pt 8.49188349 4.84404283 14.93263677 +O 7.40853832 2.35191667 17.15562825 +C 6.45463619 1.72493367 18.02219252 +H 6.81288926 1.82845502 19.05220425 +H 5.49396989 2.23802765 17.92731078 +H 6.31589855 0.66381958 17.78164022 +N 2.07987615 0.50022806 16.95109676 +C 1.27893906 1.47848173 16.76720765 +H 0.09267816 1.90224444 17.23314232 +H 2.04722352 -0.10715615 17.76681731 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 524, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000107674,'m^2/(molecule*s)'), n=-0.317115, Ea=(256.266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01168, dn = +|- 0.00149561, dEa = +|- 0.00941931 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01531602 1.63927918 12.63556277 +Pt 2.82769991 1.62514585 12.60873173 +Pt 5.68709958 1.64801844 12.65204232 +Pt 1.40186338 4.08029732 12.60277427 +Pt 4.24084102 4.08524018 12.58649869 +Pt 7.07693308 4.05196177 12.65303947 +Pt 2.8209746 6.54385297 12.58993441 +Pt 5.66604439 6.54027557 12.6084712 +Pt 8.46285242 6.55028966 12.62493762 +Pt -0.04108846 -0.04393873 14.94288069 +Pt 2.84218126 -0.02275752 15.12935825 +Pt 5.63528651 -0.00935868 14.93037997 +Pt 1.41437891 2.50215045 14.96312916 +Pt 4.24108222 2.46685767 14.91035901 +Pt 7.005706 2.49114386 15.26323752 +Pt 2.81688493 4.9075217 14.90532795 +Pt 5.63969774 4.88889044 14.91216072 +Pt 8.48669692 4.93139729 14.93454401 +C 6.27082315 2.96692669 18.13264511 +C 7.21082173 2.42678493 17.13113075 +H 5.46738199 3.59378935 17.73397241 +H 5.81895565 2.10528959 18.64909772 +H 6.83486753 3.51991427 18.89681081 +N 1.03793584 1.04269762 17.45619417 +C 1.38963144 0.8942329 16.1931403 +H 1.21026549 0.29092243 18.11660555 +H 0.03269891 1.64957838 17.52187085 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 525, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.786e-16,'m^2/(molecule*s)'), n=1.36857, Ea=(205.571,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05833, dn = +|- 0.00730423, dEa = +|- 0.0460018 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00150514 1.60319172 12.63956601 +Pt 2.82700609 1.63269635 12.59101909 +Pt 5.65906137 1.62962944 12.59561537 +Pt 1.41102341 4.08016841 12.58313818 +Pt 4.24379753 4.08195754 12.58921416 +Pt 7.08264177 4.07795101 12.57787183 +Pt 2.84707543 6.54875879 12.63327657 +Pt 5.63862972 6.54407224 12.63802924 +Pt 8.49332082 6.53527767 12.58557585 +Pt -0.03275871 0.02229421 15.20015558 +Pt 2.82948189 -0.00406763 14.89977478 +Pt 5.63995865 -0.01138339 14.91736622 +Pt 1.41685875 2.4572629 14.92006527 +Pt 4.23511567 2.43838888 14.92411748 +Pt 7.0690964 2.45816172 14.91751988 +Pt 2.81487496 4.89215859 14.90131936 +Pt 5.6724739 4.85267163 14.88660291 +Pt 8.49308888 4.89673738 14.91664252 +C 5.52836717 5.5103531 19.12285734 +C 6.25202077 4.13170922 19.24892611 +C 5.17986297 5.71983393 17.70125258 +H 4.63139358 5.49573996 19.74877816 +H 6.19308756 6.3011174 19.47923638 +H 5.59105805 3.32207558 18.93013793 +H 6.53490146 3.96822868 20.29153385 +H 7.15171136 4.10325882 18.63135907 +H 5.96940932 6.05026375 17.03590024 +H 4.3631858 5.14782149 17.27728961 +O -1.39672575 -0.05373682 17.7674006 +O 0.52165578 1.17874426 17.82308479 +C -0.15302133 0.3234717 17.2685585 +H -1.56917085 0.52322105 18.53688914 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 526, +label = "OC[Pt] + OC#[Pt] <=> OC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.25104e-16,'m^2/(molecule*s)'), n=2.55621, Ea=(154.429,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01506, dn = +|- 0.00192608, dEa = +|- 0.0121304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00331399 1.61449417 12.59876702 +Pt 2.82838562 1.61642491 12.60088206 +Pt 5.65729815 1.62853047 12.60343467 +Pt 1.4145971 4.10954304 12.55756765 +Pt 4.25529276 4.08365195 12.62756304 +Pt 7.06587155 4.08623888 12.62373275 +Pt 2.85284825 6.55984153 12.6551025 +Pt 5.6570471 6.52197083 12.64041231 +Pt 8.46854952 6.55857057 12.64919558 +Pt 0.00563931 -0.01575969 15.11110424 +Pt 2.82519292 -0.04050746 15.07626255 +Pt 5.66036195 -0.02749643 14.95334044 +Pt 1.40420203 2.51019022 14.85427756 +Pt 4.21876262 2.39301475 14.93173636 +Pt 7.08619089 2.39381888 14.91516878 +Pt 2.81213547 4.88531683 14.92320059 +Pt 5.64657682 4.75127776 15.04623007 +Pt 8.50649635 4.88428901 14.9280945 +O 6.66721924 4.48206736 17.81503335 +C 5.63767895 4.92666719 17.06326967 +H 4.69102344 4.76261321 17.58767525 +H 5.62565566 6.22269983 17.048386 +H 7.48519736 4.48008356 17.27131001 +O 5.74928933 8.24539297 17.62397213 +C 5.70123972 7.4591312 16.53443027 +H 6.50191936 8.86367914 17.55456817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 527, +label = "O=CC[Pt] + N#[Pt] <=> O=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37294e-13,'m^2/(molecule*s)'), n=1.68389, Ea=(171.298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02845, dn = +|- 0.00361451, dEa = +|- 0.0227641 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00351692 1.61518637 12.6154741 +Pt 2.82900646 1.63409477 12.58280822 +Pt 5.66043307 1.6379571 12.58377179 +Pt 1.43304025 4.08925421 12.61320825 +Pt 4.25682496 4.10546281 12.64701349 +Pt 7.05595517 4.09650205 12.62279565 +Pt 2.83225278 6.53514799 12.60896146 +Pt 5.65075606 6.52160294 12.64419696 +Pt 8.48821018 6.53534926 12.58447268 +Pt -0.00560358 0.11251517 15.00005056 +Pt 2.84694667 0.02315147 14.90193578 +Pt 5.62855874 0.01653869 14.89686095 +Pt 1.41340497 2.44914246 14.93422348 +Pt 4.23631836 2.42485169 14.90329861 +Pt 7.08827121 2.43783352 14.91293566 +Pt 2.72380177 4.84549878 15.00178611 +Pt 5.78155057 4.82473631 15.15327953 +Pt 8.50561749 4.89162017 14.91001862 +O 7.14948582 5.3721173 19.12086092 +C 5.93270299 4.75390431 17.21868687 +C 6.79451243 5.64483655 17.97551219 +H 5.68628408 3.79523093 17.67431711 +H 4.63671749 5.51257525 17.09142515 +H 7.08902722 6.60340396 17.49260605 +N 4.13557347 5.77885509 16.04348857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 528, +label = "[Pt]C=N + ON=[Pt] <=> N=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.11173e-10,'m^2/(molecule*s)'), n=1.82918, Ea=(168.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04765, dn = +|- 0.00599757, dEa = +|- 0.0377725 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *3 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01893149 1.64965961 12.60331677 +Pt 2.86077742 1.66547997 12.63682306 +Pt 5.64942492 1.65094636 12.6253155 +Pt 1.39772981 4.11066524 12.61668827 +Pt 4.24286224 4.08038102 12.62936611 +Pt 7.07106739 4.09853726 12.59761983 +Pt 2.83041218 6.55308945 12.58147706 +Pt 5.65524925 6.53935587 12.59711104 +Pt 8.49666548 6.53277927 12.62065801 +Pt -0.00693421 0.02472331 14.92631557 +Pt 2.79703695 0.02548952 14.90944605 +Pt 5.67629316 0.04168715 14.91673948 +Pt 1.38480823 2.458263 14.90364799 +Pt 4.1610473 2.48413665 15.09862081 +Pt 7.09604215 2.48377608 14.9779815 +Pt 2.8332311 4.95820436 14.90637703 +Pt 5.64467008 4.95126126 14.97978814 +Pt 8.55407363 4.98940131 15.01083917 +N 7.72954521 4.46869618 16.96575097 +C 6.70702429 3.80672133 16.48481138 +H 5.66226247 3.2202322 17.09519618 +H 7.58399071 5.1989499 17.66195607 +O 3.5247375 3.15447208 17.77714649 +N 4.53430272 2.54228537 17.03013396 +H 3.89902462 3.24428453 18.67462237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 529, +label = "[Pt]CCC=[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.78405e-13,'m^2/(molecule*s)'), n=1.29012, Ea=(69.6353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00838, dn = +|- 0.0010753, dEa = +|- 0.00677223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *1 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *2 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,D} +13 *3 C u0 p0 c0 {12,D} {14,D} +14 *5 X u0 p0 c0 {13,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00764987 1.63378986 12.58034001 +Pt 2.82898579 1.60942301 12.62449417 +Pt 5.65946945 1.60664828 12.63373323 +Pt 1.41334965 4.07991971 12.56463971 +Pt 4.26482234 4.09238275 12.60476619 +Pt 7.052935 4.09075529 12.62156599 +Pt 2.80801582 6.53948705 12.6099764 +Pt 5.68019517 6.53457074 12.65457719 +Pt 8.48643129 6.55412306 12.65409356 +Pt -0.01301041 -0.00111259 14.88284895 +Pt 2.82170814 -0.02797973 15.10587343 +Pt 5.69478414 -0.00053915 15.11552711 +Pt 1.4070957 2.45409702 14.90466139 +Pt 4.23876044 2.46538948 14.90210591 +Pt 7.08655744 2.45516279 14.91817778 +Pt 2.82888927 4.87237356 14.89182857 +Pt 5.6429889 4.87740491 15.12490902 +Pt 8.50956906 4.86203387 14.87801457 +C 6.83656946 5.88254346 17.72772121 +C 5.61866498 5.0948574 17.20078316 +C 7.03595243 7.19869698 17.04152479 +H 7.72357074 5.25294317 17.56381971 +H 6.73224629 6.03136115 18.81306788 +H 4.68585302 5.60393611 17.44866036 +H 5.61669518 4.0872444 17.62299072 +H 6.86844966 8.11960682 17.60526939 +O 10.66739678 7.16450925 17.96132217 +C 9.85718263 7.28565949 17.09174069 +H 8.70685902 7.36964235 17.3525802 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 530, +label = "N[Pt] + [Pt] <=> N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61911e-05,'m^2/(molecule*s)'), n=-0.00587542, Ea=(64.477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02554, dn = +|- 0.00324918, dEa = +|- 0.0204633 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01401202 1.63920651 12.61091235 +Pt 2.82147987 1.63472944 12.58033893 +Pt 5.66919446 1.64307506 12.61334733 +Pt 1.41724314 4.08725036 12.58465187 +Pt 4.25638743 4.09927832 12.62796705 +Pt 7.06895191 4.0837976 12.62661837 +Pt 2.82505499 6.54448293 12.60243148 +Pt 5.65104898 6.51836948 12.6452188 +Pt 8.48933918 6.54524569 12.59161531 +Pt -0.0253848 0.0303032 14.94121405 +Pt 2.82100429 0.02108052 14.91825503 +Pt 5.64769137 0.00984475 14.93420452 +Pt 1.39385352 2.4576423 14.92264087 +Pt 4.20875347 2.43812527 14.89849694 +Pt 7.06167563 2.45407486 15.04672406 +Pt 2.80332713 4.91180399 14.92088782 +Pt 5.63673195 4.93263899 15.06638936 +Pt 8.50377798 4.91769384 14.88978826 +N 5.88420129 4.54494055 17.06421232 +H 4.98532961 4.44694066 17.53305788 +H 6.41658778 5.28788268 17.51409379 +H 6.74661047 3.05008172 16.51009164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 531, +label = "NN[Pt] + ON[Pt] <=> NN=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.73985e-19,'m^2/(molecule*s)'), n=2.5062, Ea=(-3.6372,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00808, dn = +|- 0.00103715, dEa = +|- 0.00653192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01421421 1.67280447 12.64711507 +Pt 2.82432583 1.66485133 12.6154113 +Pt 5.69817393 1.6705164 12.63168859 +Pt 1.4239023 4.09366569 12.63337154 +Pt 4.25537126 4.11248419 12.5924394 +Pt 7.09030095 4.08756179 12.64810794 +Pt 2.83780462 6.56744339 12.57868984 +Pt 5.67388089 6.5636932 12.58083674 +Pt 8.50027998 6.56666971 12.57164372 +Pt 0.0123958 0.03334432 14.89980159 +Pt 2.85171403 0.04005256 14.92663619 +Pt 5.66366006 0.03765739 14.91803631 +Pt 1.46939341 2.49980662 15.04639838 +Pt 4.23642785 2.5104851 14.90724226 +Pt 7.03001686 2.56228482 15.03366495 +Pt 2.85178857 4.98426059 14.91463438 +Pt 5.64419904 5.00302777 14.92023079 +Pt 8.52035095 5.01949167 14.91641205 +N 6.42514088 3.15968366 17.83527366 +N 7.26323045 2.6404515 16.97747276 +H 6.7858649 3.58777115 18.68205504 +H 5.46933926 3.35227465 17.54224044 +H 8.42621565 2.57192126 17.26632068 +O 2.05509278 3.49571633 17.83621761 +N 1.30855983 2.48267526 17.12317032 +H 1.7403035 1.62533828 17.47370358 +H 1.85396348 4.31424939 17.33798523 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 532, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.53716e-14,'m^2/(molecule*s)'), n=1.53674, Ea=(117.61,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0132, dn = +|- 0.00168945, dEa = +|- 0.0106401 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01299347 1.60840413 12.62116361 +Pt 2.85005133 1.63366407 12.58645006 +Pt 5.68607649 1.60178871 12.64246042 +Pt 1.40796752 4.07280525 12.55946003 +Pt 4.29230863 4.07631562 12.60957755 +Pt 7.0635262 4.10745371 12.64029756 +Pt 2.84705247 6.53518629 12.6012903 +Pt 5.67768387 6.5303543 12.65257695 +Pt 8.53905796 6.55171637 12.63355661 +Pt 0.0404922 0.02144292 15.00269351 +Pt 2.90857892 0.01527022 14.91202061 +Pt 5.76462452 -0.02883024 15.17450973 +Pt 1.45960432 2.45402175 14.91651148 +Pt 4.28840476 2.42350083 14.92624383 +Pt 7.11078189 2.49145412 14.91541848 +Pt 2.8404548 4.83318536 14.82268605 +Pt 5.66779745 4.93025164 15.17600104 +Pt 8.53424942 4.90185092 14.91412375 +C 6.51651701 5.53241436 18.0536835 +C 6.14993562 5.60203393 19.54153501 +C 5.37959063 5.10723969 17.15328077 +H 6.92594962 6.48782245 17.70670651 +H 7.32406052 4.80106974 17.90231776 +H 5.37072943 6.34607982 19.7284483 +H 7.02585159 5.87975232 20.13339052 +H 5.79096383 4.63583694 19.90557316 +H 4.73514451 4.32190133 17.56693939 +H 4.51149125 6.10118689 17.20576622 +C 5.95927319 0.53096681 18.21151684 +C 6.60481447 -0.34651566 17.1428114 +C 8.05678618 -0.13212954 16.93521616 +H 4.87447521 0.41060752 18.209814 +H 6.33390916 0.24002249 19.20301534 +H 6.18620467 1.58756336 18.05236257 +H 6.35220603 -1.40308201 17.28184447 +H 8.57279417 0.57893874 17.58859457 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 533, +label = "CCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96433e-17,'m^2/(molecule*s)'), n=1.6117, Ea=(44.1101,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01869, dn = +|- 0.00238558, dEa = +|- 0.0150243 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0071462 1.61197238 12.64964348 +Pt 2.84835471 1.62733637 12.57898948 +Pt 5.68761502 1.63324208 12.608891 +Pt 1.43100655 4.08459935 12.57472695 +Pt 4.26687443 4.08177883 12.58632263 +Pt 7.0943891 4.05696213 12.62094888 +Pt 2.8630346 6.54359534 12.61954543 +Pt 5.65239554 6.54941783 12.63547396 +Pt 8.49891967 6.53134953 12.57302925 +Pt 0.08505652 -0.04946522 15.14925863 +Pt 2.8983868 -0.00789526 14.91793934 +Pt 5.68974323 -0.02393085 14.88882205 +Pt 1.48160999 2.45655094 14.88755207 +Pt 4.27142234 2.44551263 14.90651971 +Pt 7.11783253 2.4676653 14.98501215 +Pt 2.86629272 4.88142759 14.89617024 +Pt 5.70435716 4.89821049 14.91205099 +Pt 8.55277555 4.91748261 14.90911587 +O 7.15434476 2.15614312 17.13329694 +C 7.63268084 3.18138072 18.03382094 +C 6.8620499 3.12505557 19.34549683 +H 8.71168671 3.04789877 18.18792708 +H 7.49062621 4.14685933 17.53919521 +H 5.79429609 3.27375394 19.16554767 +H 6.99355025 2.16080347 19.84254541 +H 7.2177449 3.90814443 20.02231117 +O 1.32879505 0.30374986 17.75165386 +C -0.60536429 -1.11136286 17.98166357 +C 0.09438418 -0.00890261 17.22375894 +H -1.6238357 -1.25183082 17.61964063 +H -0.64480686 -0.85885068 19.04979133 +H -0.0669846 -2.06330884 17.87019182 +H -0.65662361 1.15195684 17.17801892 +H 1.61966749 -0.37661363 18.38773354 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 534, +label = "O=CC[Pt] + NN=[Pt] <=> O=CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33564e-11,'m^2/(molecule*s)'), n=0.604085, Ea=(152.091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0151, dn = +|- 0.00193063, dEa = +|- 0.0121591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03182246 1.59564977 12.6188391 +Pt 2.85130087 1.61421486 12.58650722 +Pt 5.69192737 1.6213662 12.58840366 +Pt 1.43462842 4.10736262 12.54849063 +Pt 4.27248032 4.0811099 12.59155719 +Pt 7.0922881 4.08050065 12.61575466 +Pt 2.88090777 6.55677369 12.64280492 +Pt 5.68102694 6.50475721 12.67162867 +Pt 8.48902506 6.55376442 12.647877 +Pt 0.11218759 0.0043787 15.12650998 +Pt 2.92824951 -0.01477096 15.02246682 +Pt 5.73302436 -0.01035782 14.94095595 +Pt 1.47820535 2.51144192 14.85285288 +Pt 4.29816682 2.41711334 14.88008034 +Pt 7.15597147 2.41431784 14.90349543 +Pt 2.8690123 4.90004004 14.88741057 +Pt 5.74349058 4.80127174 15.01187377 +Pt 8.58241055 4.88737495 14.91935935 +O 4.90598281 3.05162141 18.60605763 +C 5.63830311 4.69151506 17.03996152 +C 4.63507702 3.81526568 17.68349918 +H 6.61685335 4.61934901 17.52751758 +H 5.16164795 5.93794748 17.19864491 +H 3.59031952 3.92470532 17.31866752 +N 6.34589885 7.62869207 17.07325732 +N 4.98984314 7.21567224 17.03155605 +H 6.86508347 7.13943043 17.80660067 +H 6.41212879 8.6400775 17.1970582 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 535, +label = "CC#[Pt] + OC=[Pt] <=> C$[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02368e-10,'m^2/(molecule*s)'), n=0.533244, Ea=(315.097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09077, dn = +|- 0.0111936, dEa = +|- 0.0704972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00446153 1.65682861 12.60453911 +Pt 2.8789888 1.6644393 12.62897589 +Pt 5.66941299 1.64143137 12.70425002 +Pt 1.43376458 4.10074613 12.57158439 +Pt 4.26916147 4.07428368 12.65146378 +Pt 7.07217137 4.09108706 12.60422193 +Pt 2.81551788 6.5722459 12.638357 +Pt 5.66067892 6.5359843 12.59218316 +Pt 8.52204484 6.57338538 12.61568861 +Pt 0.03268617 0.03383463 14.91012071 +Pt 2.82855005 0.01665918 14.88675325 +Pt 5.67904375 0.00538497 15.19838757 +Pt 1.46760793 2.48833838 14.89967119 +Pt 4.16173501 2.3637384 15.30514738 +Pt 7.2609596 2.4252795 15.00707858 +Pt 2.83489245 4.92173453 14.89444046 +Pt 5.66991507 5.08604259 15.0352464 +Pt 8.5330937 4.93561874 14.85790966 +C 4.80098015 1.9523497 18.14545373 +C 5.75914342 3.32990141 15.69982457 +H 4.0883793 2.73715082 17.94915155 +H 4.47055728 1.18152264 18.82134184 +H 5.82801235 2.28797092 18.24491244 +O 4.9143243 -0.9932735 17.82035299 +C 5.65061462 -0.11601067 17.14413588 +H 6.5238137 0.1712241 17.72762589 +H 4.19338454 -1.33284377 17.24327233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 536, +label = "C=C=C[Pt] + OO[Pt] <=> C=C=COO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.03787e-19,'m^2/(molecule*s)'), n=2.02916, Ea=(14.3973,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01869, dn = +|- 0.0023861, dEa = +|- 0.0150276 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0171112 1.67390925 12.60959132 +Pt 2.85162258 1.63396938 12.61339253 +Pt 5.6644442 1.6330689 12.60820168 +Pt 1.45695496 4.10407698 12.67103484 +Pt 4.24791616 4.0851822 12.62397921 +Pt 7.07386219 4.09406575 12.64089916 +Pt 2.84094397 6.51971506 12.59910162 +Pt 5.68079059 6.51705161 12.5943513 +Pt 8.49907943 6.5307789 12.58266991 +Pt 0.04140202 0.02116608 14.85923093 +Pt 2.84360357 -0.04136757 14.9302664 +Pt 5.68443979 -0.06268143 14.89358898 +Pt 1.43924766 2.40819822 14.93756054 +Pt 4.26914472 2.31734918 14.96041866 +Pt 7.14276262 2.42124252 14.99660495 +Pt 2.79649501 4.897984 15.13061759 +Pt 5.67075968 4.9427917 15.01955212 +Pt 8.50288544 4.88887271 14.93022453 +C 3.48098215 5.23567513 17.19935353 +C 4.48814543 4.4099711 16.6194808 +C 4.54381512 3.00251454 16.76533507 +H 2.79769512 4.78971366 17.92016613 +H 3.65028848 6.29984753 17.32197959 +H 4.36715003 2.44201346 17.6785285 +O 7.29579074 3.46933212 17.84687088 +O 6.61095516 2.45206054 17.0366695 +H 8.06501269 2.95183251 18.14797594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 537, +label = "NN[Pt] + ON[Pt] <=> ON=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.19527e-19,'m^2/(molecule*s)'), n=2.39354, Ea=(-0.437308,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02183, dn = +|- 0.00278224, dEa = +|- 0.0175225 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00164743 1.65119232 12.58023339 +Pt 2.81573345 1.59941247 12.66199311 +Pt 5.66606986 1.66230768 12.5746568 +Pt 1.37137145 4.10420674 12.64859666 +Pt 4.24572649 4.09614177 12.59209832 +Pt 7.07764641 4.1166954 12.63843476 +Pt 2.84564952 6.5459036 12.5722922 +Pt 5.67797915 6.53767785 12.64242519 +Pt 8.49691761 6.55019405 12.61061232 +Pt 0.02805179 0.05775383 14.90006992 +Pt 2.90049696 0.06175922 15.08086322 +Pt 5.76316083 0.0790861 14.85570357 +Pt 1.42644276 2.48527144 14.95583155 +Pt 4.25144023 2.46726211 14.91546634 +Pt 7.11390554 2.49134151 14.91135386 +Pt 2.82060716 4.93256372 14.90716236 +Pt 5.55765356 4.87433057 14.97868349 +Pt 8.55291801 4.96572033 15.07807883 +N 4.62424799 5.50465969 17.85373373 +N 5.64818742 4.90959886 17.08730998 +H 4.50323227 6.46589515 17.53482873 +H 3.73737284 5.01681666 17.70866609 +H 5.72908347 3.94178473 17.39642211 +O 8.68463991 6.71735048 17.52733291 +N 7.76210262 6.15249475 16.58619167 +H 6.77548303 5.56086222 17.07903868 +H 8.60850408 6.13809182 18.30871392 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 538, +label = "NN[Pt] + [Pt]N=O <=> NN=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20995e-13,'m^2/(molecule*s)'), n=1.5949, Ea=(107.598,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00995, dn = +|- 0.0012762, dEa = +|- 0.00803747 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00819536 1.635583 12.65118524 +Pt 2.82223814 1.61339225 12.55135037 +Pt 5.68638778 1.64927192 12.60678318 +Pt 1.44906694 4.08498226 12.58580261 +Pt 4.26562722 4.11216963 12.59819298 +Pt 7.10188769 4.11176453 12.60247896 +Pt 2.81133311 6.57080533 12.686024 +Pt 5.66685784 6.49725059 12.63192503 +Pt 8.53784872 6.57155462 12.61883455 +Pt 0.10983869 -0.05632196 14.96448404 +Pt 2.85202148 -0.03603471 14.90207938 +Pt 5.76284622 0.05898183 15.14056546 +Pt 1.50124146 2.44284674 14.92619225 +Pt 4.18893312 2.44464821 14.80913762 +Pt 7.28162137 2.48843013 14.93231358 +Pt 2.90037081 4.91023218 14.95184595 +Pt 5.72473775 4.79441803 15.1526314 +Pt 8.62436421 4.96414226 14.8789498 +N 7.17999089 3.7022416 17.64019274 +N 6.41709013 3.22398412 16.63245327 +H 7.96403486 4.30014889 17.37385943 +H 6.65227674 4.01698468 18.44991524 +H 5.76957103 2.00815556 16.98870782 +O 5.08442482 0.27114992 17.93838819 +N 5.46111741 0.84655051 16.93705074 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 539, +label = "NC=[Pt] + [Pt]C#N <=> NC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.25541e-10,'m^2/(molecule*s)'), n=0.275708, Ea=(133.395,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09856, dn = +|- 0.0121107, dEa = +|- 0.0762731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02756482 1.65106612 12.64683205 +Pt 2.81526772 1.63073983 12.56024878 +Pt 5.67776583 1.65040921 12.5980067 +Pt 1.41475603 4.09919685 12.6124865 +Pt 4.26266289 4.09865588 12.5984106 +Pt 7.09259041 4.09997676 12.63947766 +Pt 2.84020105 6.54781685 12.5987935 +Pt 5.65909601 6.51240614 12.6471137 +Pt 8.50091652 6.54003579 12.61138588 +Pt 0.01888194 0.01859709 14.9508488 +Pt 2.83155241 0.02728422 14.92031965 +Pt 5.69842252 0.05155036 14.91211876 +Pt 1.43110434 2.45382678 14.92253952 +Pt 4.18099501 2.42309984 14.86639792 +Pt 7.09525389 2.46400459 15.07734568 +Pt 2.88204883 4.92315687 14.91327521 +Pt 5.6681079 4.91818152 15.0795447 +Pt 8.62665493 4.9933046 15.00971197 +N 5.50037375 3.1627805 17.56072899 +C 6.21896678 3.59108713 16.50206816 +H 4.83038331 3.769217 18.01644597 +H 5.68767602 2.26513974 17.98906048 +H 7.40103287 4.31095794 16.92662837 +N 9.00639529 5.24619355 18.09812799 +C 8.53114534 4.96158254 17.04670973 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 540, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.87798e-14,'m^2/(molecule*s)'), n=1.22245, Ea=(81.4272,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00846, dn = +|- 0.00108578, dEa = +|- 0.00683821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00371903 1.65874136 12.61973229 +Pt 2.84014768 1.65365776 12.58188459 +Pt 5.68234605 1.65404675 12.60203487 +Pt 1.44206607 4.08735863 12.62810606 +Pt 4.26000747 4.1191753 12.58328649 +Pt 7.09625794 4.0826227 12.63667505 +Pt 2.86184769 6.58098108 12.64996697 +Pt 5.65947315 6.56627482 12.60517757 +Pt 8.55071281 6.55435763 12.59627252 +Pt 0.11089027 0.0504343 15.06174 +Pt 2.9094218 0.00526022 14.86031863 +Pt 5.67052976 0.03800142 15.03040506 +Pt 1.47143045 2.56508975 14.93096578 +Pt 4.26393414 2.52166259 14.86979881 +Pt 7.0724923 2.48161017 15.06252988 +Pt 2.88743616 4.98064882 14.93425353 +Pt 5.70020147 4.94368866 14.92430871 +Pt 8.52188711 4.95879496 14.93512539 +C 7.09445258 2.69174438 18.06615652 +C 6.05627298 0.58782073 17.00674402 +C 7.00476802 1.72071816 16.91659131 +H 7.25010263 2.15788957 19.01054903 +H 6.13344758 3.21885897 18.13256645 +H 7.88050127 3.43196662 17.9261132 +H 5.11251418 0.90452259 17.46655997 +H 6.44339767 -0.29983949 17.50947798 +O 8.90766042 -0.10869638 17.97930301 +O 9.79192309 1.74851123 17.05738651 +C 8.96088644 0.79448714 16.95288902 +H 9.59526763 0.14268299 18.62517868 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 541, +label = "CC=[Pt] + CO[Pt] <=> CC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65837e-16,'m^2/(molecule*s)'), n=1.08624, Ea=(62.146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02176, dn = +|- 0.00277347, dEa = +|- 0.0174672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03641681 1.61983739 12.64441153 +Pt 2.81719647 1.61530039 12.57247851 +Pt 5.6776566 1.63572235 12.62920186 +Pt 1.38972851 4.06664194 12.62738174 +Pt 4.2405972 4.05974544 12.57954669 +Pt 7.09666509 4.05364003 12.69093577 +Pt 2.82154216 6.51012282 12.58043982 +Pt 5.65036142 6.51309346 12.57321767 +Pt 8.47341766 6.50167038 12.59139634 +Pt -0.01422362 -0.08364661 14.9095757 +Pt 2.78495005 -0.04445397 14.89803154 +Pt 5.61989395 -0.0787923 14.85733093 +Pt 1.39732285 2.37087595 14.91421195 +Pt 4.18448625 2.38920535 14.91746447 +Pt 7.01475952 2.33589497 15.16933793 +Pt 2.82529526 4.83971629 14.90327137 +Pt 5.61404661 4.85759597 14.89923455 +Pt 8.47136067 4.84614299 15.04379233 +C 6.82872615 1.11925432 17.97980526 +C 6.7001552 2.30170374 17.07835242 +H 6.84157349 1.42151753 19.03208045 +H 5.93783589 0.49048349 17.82686801 +H 7.69637284 0.49790246 17.75265689 +H 6.06072822 3.10382347 17.45458726 +O 8.50992396 5.14504095 17.09445173 +C 8.76441896 4.06356526 17.88669304 +H 9.71126591 3.53779188 17.67987784 +H 8.69593692 4.35625868 18.94431167 +H 7.9744456 3.24140477 17.71922111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 542, +label = "[Pt]=CCC=[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.84446e-14,'m^2/(molecule*s)'), n=1.64798, Ea=(127.638,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03686, dn = +|- 0.00466389, dEa = +|- 0.0293731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {14,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0293734 1.60185395 12.69259834 +Pt 2.81764446 1.61025546 12.6087337 +Pt 5.68850554 1.62162396 12.64369075 +Pt 1.42012249 4.07682062 12.57361148 +Pt 4.24519512 4.06715473 12.55604202 +Pt 7.0830095 4.06532084 12.59431749 +Pt 2.86526872 6.54712979 12.65138076 +Pt 5.63891396 6.56425083 12.63744789 +Pt 8.50753933 6.57643148 12.65661922 +Pt 0.16762948 -0.14844219 15.83191195 +Pt 2.85937139 -0.04880325 15.03488806 +Pt 5.72319315 -0.05605606 15.0326119 +Pt 1.38986783 2.4210492 14.8856817 +Pt 4.22820628 2.41957165 14.88042207 +Pt 7.06718777 2.48764472 15.06875023 +Pt 2.84881472 4.84073152 14.87039376 +Pt 5.65004819 4.87319298 14.82975292 +Pt 8.52533336 4.8815985 14.87758912 +C 6.97816617 1.06094825 17.58851392 +C 6.98354262 2.34496837 17.00168668 +C 6.67737764 -0.15084632 16.78624614 +H 6.90321219 0.97192549 18.67589298 +H 8.31515081 0.80330367 17.24932619 +H 7.10458661 3.20561171 17.65707598 +H 6.52081789 -1.04940124 17.38018563 +O 2.24317416 -1.16336993 17.72291277 +C 2.04062661 -0.10966796 16.88230472 +H 2.16788179 0.79982908 17.46994848 +H 2.14048528 -1.98346855 17.19652261 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 543, +label = "[Pt]CCC=[Pt] + N[Pt] <=> [Pt]CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.74844e-08,'m^2/(molecule*s)'), n=0.662796, Ea=(85.8615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03071, dn = +|- 0.00389763, dEa = +|- 0.0245472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01866199 1.60972374 12.64018859 +Pt 2.83553343 1.6213755 12.57788035 +Pt 5.69005191 1.61012494 12.6414521 +Pt 1.42495696 4.07377455 12.59961879 +Pt 4.24268853 4.07268418 12.60128829 +Pt 7.08029055 4.06818924 12.58189422 +Pt 2.83650474 6.51442925 12.65637964 +Pt 5.64350361 6.55460707 12.61937809 +Pt 8.51796367 6.55522024 12.61643998 +Pt -0.01271627 0.01512883 15.11832544 +Pt 2.83820665 -0.01298258 14.93591349 +Pt 5.69739279 0.00465671 15.10271751 +Pt 1.41443926 2.38604124 14.88755929 +Pt 4.26648592 2.38148356 14.89259495 +Pt 7.08623134 2.55597435 15.06680077 +Pt 2.84142233 4.74562873 14.94505998 +Pt 5.68096561 4.9241833 14.87919806 +Pt 8.48748176 4.925425 14.87634317 +C 7.03769099 1.16050991 17.66825893 +C 7.12708146 2.60136822 17.15343064 +C 7.08457228 0.10553843 16.59885651 +H 7.85460357 0.95499779 18.37690463 +H 6.10093123 1.00899881 18.22330197 +H 8.06182834 3.08599239 17.43627185 +H 6.28959843 3.21953237 17.47791196 +H 7.08524373 -1.14735807 17.03082466 +N 2.83179603 4.86996591 17.03140936 +H 1.99812508 4.45519486 17.4458453 +H 3.65169876 4.44014543 17.4590354 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 544, +label = "CCC[Pt] + [Pt]N=C <=> CCC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.72083e-14,'m^2/(molecule*s)'), n=1.69054, Ea=(101.945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01984, dn = +|- 0.00253171, dEa = +|- 0.0159446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00903558 1.63525506 12.62536666 +Pt 2.83891078 1.66120051 12.579504 +Pt 5.67062055 1.66347369 12.58524662 +Pt 1.41653556 4.10725542 12.5670088 +Pt 4.26874443 4.12141491 12.61737983 +Pt 7.05889514 4.1405723 12.63226243 +Pt 2.84727637 6.57150552 12.61056505 +Pt 5.65370897 6.55139434 12.66961403 +Pt 8.4999439 6.56449645 12.57821736 +Pt 0.00586942 0.1249584 15.02147588 +Pt 2.88146241 0.06999795 14.89959731 +Pt 5.66415937 0.06186898 14.90211728 +Pt 1.46859588 2.53667772 14.91621604 +Pt 4.26945256 2.49827749 14.91374126 +Pt 7.10357052 2.53052561 14.89529273 +Pt 2.85065803 4.942824 14.88255011 +Pt 5.75696935 4.9330811 15.12868356 +Pt 8.56413873 4.96163588 14.91026462 +C 6.87713178 5.21734114 17.99167371 +C 6.55370898 5.18147765 19.49453564 +C 5.65788743 4.96453954 17.13755947 +H 7.33611384 6.17732951 17.72832072 +H 7.64007475 4.45521358 17.76311547 +H 5.81775628 5.94507593 19.75942968 +H 7.45260018 5.36856345 20.08609772 +H 6.14834565 4.20963205 19.79082045 +H 5.01192803 4.17002414 17.53097915 +H 4.88772186 6.13550441 17.20431331 +N 0.04903848 -0.12822886 17.02383538 +C -0.35484738 0.59741886 17.98662714 +H -0.84435587 1.55387657 17.80076521 +H -0.22086131 0.26575182 19.01559118 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 545, +label = "[Pt]CCC=[Pt] + O=CO[Pt] <=> [Pt]=CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.55464e-12,'m^2/(molecule*s)'), n=0.772404, Ea=(149.988,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03254, dn = +|- 0.00412562, dEa = +|- 0.0259831 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00230646 1.62127723 12.67452905 +Pt 2.82858545 1.62084312 12.59669877 +Pt 5.69920248 1.61806951 12.66860986 +Pt 1.41168516 4.06171403 12.57084866 +Pt 4.26445138 4.05956242 12.56644391 +Pt 7.08225169 4.06583851 12.58600946 +Pt 2.83957741 6.53847533 12.61273018 +Pt 5.63998383 6.5485959 12.63463894 +Pt 8.51527999 6.5537922 12.61082077 +Pt -0.04745882 -0.10079504 15.13767195 +Pt 2.84197308 -0.07838131 14.93682847 +Pt 5.67703248 -0.12381099 15.09133368 +Pt 1.46591885 2.35631065 14.92812432 +Pt 4.25431318 2.37564657 14.91383316 +Pt 7.04335685 2.43762336 15.05292319 +Pt 2.84839294 4.78053626 14.83094646 +Pt 5.65886496 4.86997524 14.89771923 +Pt 8.48666468 4.86971626 14.86964084 +C 6.84531645 0.99224387 17.62774257 +C 7.02949987 2.36373231 17.03968407 +C 7.02196157 -0.15099037 16.65726192 +H 7.54009221 0.84362599 18.47491511 +H 5.83927819 0.90515666 18.07501031 +H 6.52184942 3.17097851 17.57442896 +H 8.49869416 2.59719536 17.22592508 +H 7.06376921 -1.11641126 17.16795575 +O 1.1453157 2.57086741 17.24961321 +O 2.99879842 3.4544816 18.18784568 +C 1.81467014 3.19602652 18.23345435 +H 1.16867218 3.44746439 19.0917263 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 546, +label = "[Pt]CCC#[Pt] + C$[Pt] <=> [Pt]=CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.89573e-08,'m^2/(molecule*s)'), n=0.619122, Ea=(273.983,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03236, dn = +|- 0.00410277, dEa = +|- 0.0258392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04550481 1.62136535 12.65426285 +Pt 2.8149342 1.64284877 12.57966931 +Pt 5.65813351 1.63212215 12.68460877 +Pt 1.40036105 4.09112691 12.57767438 +Pt 4.2284464 4.09042362 12.5940012 +Pt 7.07306357 4.04287075 12.62959764 +Pt 2.79878278 6.56197836 12.63674453 +Pt 5.64327328 6.55317314 12.58561487 +Pt 8.52130684 6.56853167 12.63885667 +Pt 0.07222899 -0.05415054 15.00949072 +Pt 2.81323476 -0.00363143 14.89413692 +Pt 5.60507445 -0.0617663 15.43309729 +Pt 1.36801759 2.46606525 14.89063472 +Pt 4.10572368 2.52209807 14.93208108 +Pt 7.0971107 2.57955533 15.23570105 +Pt 2.77154556 4.90640982 14.89521596 +Pt 5.67198706 4.93393202 14.87782652 +Pt 8.48196444 4.93545363 14.89443695 +C 5.73514242 2.17043262 17.59939223 +C 7.17914423 2.27210452 17.21216443 +C 5.25743935 1.73910169 16.2327186 +H 5.49335331 1.46850778 18.40846924 +H 5.32092684 3.15520099 17.8505903 +H 7.9765087 2.61755152 17.86851937 +H 7.47121813 0.74647796 17.33521769 +C 7.31952485 -0.01333483 16.43733366 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 547, +label = "CC(O)=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.88248e-08,'m^2/(molecule*s)'), n=-0.680866, Ea=(54.933,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03522, dn = +|- 0.0044599, dEa = +|- 0.0280884 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03931257 1.60678543 12.70382183 +Pt 2.8195115 1.62660926 12.58187179 +Pt 5.68117365 1.63685225 12.6463864 +Pt 1.40222584 4.06487998 12.5767497 +Pt 4.23995751 4.07147849 12.57424049 +Pt 7.08255875 4.04454098 12.61513789 +Pt 2.83527588 6.53721451 12.62296392 +Pt 5.63262298 6.55419977 12.6133027 +Pt 8.48771781 6.52706712 12.57494341 +Pt -0.00808632 -0.06039974 15.11389293 +Pt 2.83795335 -0.01609878 14.908012 +Pt 5.61691678 -0.02170097 14.91225346 +Pt 1.40067242 2.430396 14.91605243 +Pt 4.20215531 2.42494726 14.91096092 +Pt 7.02594576 2.46258239 15.22432722 +Pt 2.79297039 4.85098598 14.8813441 +Pt 5.65307987 4.88700519 14.84539742 +Pt 8.48822594 4.90317973 14.90909216 +O 7.70101529 1.87076395 17.94827078 +C 6.24606972 3.6795 17.92542558 +C 7.02091228 2.62166926 17.18483096 +H 5.21577973 3.71172608 17.57151709 +H 6.28007619 3.4859477 18.9996812 +H 6.69532631 4.65190077 17.70427985 +H 8.14612533 0.94543465 17.41084431 +C -0.93409487 -1.13110712 17.85148965 +C -0.71193127 -1.67198534 19.07729656 +C 0.06328118 -0.42335956 17.08742367 +H -1.95119376 -1.14407751 17.46521727 +H -1.52183589 -2.10911316 19.64836231 +H 0.27332872 -1.6763044 19.53021785 +H 1.07357878 -0.48704972 17.50091027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 548, +label = "NC[Pt] + O=C=C=[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.7963e-15,'m^2/(molecule*s)'), n=1.91356, Ea=(114.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.035, dn = +|- 0.00443249, dEa = +|- 0.0279157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0599989 1.622206 12.6146537 +Pt 2.87507651 1.63187118 12.58359368 +Pt 5.71010579 1.61599224 12.61811639 +Pt 1.47823362 4.08789406 12.61640716 +Pt 4.30254512 4.09229097 12.63393682 +Pt 7.10183442 4.10588237 12.61742755 +Pt 2.87304486 6.54661463 12.61489998 +Pt 5.71264593 6.52990223 12.63931368 +Pt 8.55781179 6.55091267 12.62624061 +Pt 0.11602406 0.04163401 14.97889737 +Pt 2.92333757 0.00466133 14.92338684 +Pt 5.69537353 0.04164005 15.10944957 +Pt 1.50710627 2.4492293 14.93354893 +Pt 4.32015138 2.44347454 14.90084393 +Pt 7.1869183 2.46515809 14.90670088 +Pt 2.86835577 4.87513946 14.97656152 +Pt 5.82269749 4.85292845 15.10743029 +Pt 8.57779201 4.88978514 14.92584063 +N 5.51533298 3.83468783 17.89115316 +C 5.57358656 4.99497168 17.18335578 +H 6.20745498 5.74180495 17.66799887 +H 4.44608219 5.58667771 17.05757348 +H 5.9950452 3.71313681 18.7707288 +H 5.04581428 3.0217968 17.51381967 +O -2.33434372 0.0146622 18.04979582 +C -1.95749019 -0.33008806 16.96469675 +C -0.87319017 -1.0786155 16.34476126 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 549, +label = "C=C=C[Pt] + O[Pt] <=> C=C=C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56706e-20,'m^2/(molecule*s)'), n=2.34013, Ea=(-11.0216,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04953, dn = +|- 0.00622787, dEa = +|- 0.0392229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01086392 1.63921701 12.60340993 +Pt 2.87202031 1.61452906 12.68474844 +Pt 5.66264931 1.62957033 12.61616705 +Pt 1.406302 4.09532401 12.61737404 +Pt 4.23960856 4.0733842 12.61291452 +Pt 7.08777631 4.07364298 12.5949902 +Pt 2.83365598 6.53473132 12.5747606 +Pt 5.66967099 6.53607713 12.61016851 +Pt 8.48391359 6.51557103 12.64433137 +Pt 0.00356131 0.00865849 14.90412507 +Pt 2.8759395 0.13690803 15.02617032 +Pt 5.68859441 -0.02925746 14.89967709 +Pt 1.45057232 2.48697568 14.94515637 +Pt 4.27268559 2.5054906 15.119375 +Pt 7.15586431 2.36498989 14.95369218 +Pt 2.81754574 4.92946093 14.92505395 +Pt 5.65994544 4.99459797 14.89811682 +Pt 8.50278968 4.84889646 15.07201545 +C 5.13097808 2.83990328 17.04772589 +C 6.34183437 3.42717212 16.48398113 +C 7.02847695 4.63754727 16.51067312 +H 5.27520467 1.8611024 17.50099668 +H 4.50912118 3.50843239 17.6432144 +H 7.05567289 5.8746123 17.10433157 +O 7.02128036 7.09294984 17.15965848 +H 7.86031805 7.38063365 17.55384908 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 550, +label = "NN=[Pt] + N=[Pt] <=> N#[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9112e-06,'m^2/(molecule*s)'), n=0.355517, Ea=(164.138,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01483, dn = +|- 0.00189687, dEa = +|- 0.0119465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 *4 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01575312 1.63199484 12.63767174 +Pt 2.83475949 1.63018326 12.58313735 +Pt 5.68115202 1.63102399 12.63613073 +Pt 1.41567077 4.08247374 12.58353042 +Pt 4.2532271 4.08127014 12.58653586 +Pt 7.07866556 4.06415111 12.62300581 +Pt 2.83525529 6.54209832 12.6141867 +Pt 5.65092964 6.55059597 12.61732307 +Pt 8.50986201 6.55332907 12.61065155 +Pt 0.10370195 -0.07460881 15.02576263 +Pt 2.835187 -0.00852689 14.92960248 +Pt 5.56637927 -0.07131261 15.01605799 +Pt 1.44282205 2.45448795 14.90629253 +Pt 4.23005523 2.45231963 14.90680214 +Pt 7.09153418 2.56863298 15.11623963 +Pt 2.83713167 4.86011227 14.9006477 +Pt 5.66429838 4.9036586 14.91801882 +Pt 8.50203994 4.91102102 14.90499868 +N 8.30520659 2.92951011 17.90407809 +N 7.16775934 2.61864454 17.3871462 +H 8.8987326 2.23159209 18.35869997 +H 8.7321039 3.83604579 17.70695877 +N 7.07950604 0.69715002 16.01725766 +H 7.06753008 1.27606762 17.0628003 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 551, +label = "C=CC#[Pt] + OC=[Pt] <=> OC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.99063e-16,'m^2/(molecule*s)'), n=2.57133, Ea=(154.661,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01574, dn = +|- 0.00201153, dEa = +|- 0.0126686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01284713 1.6392417 12.6059548 +Pt 2.85083852 1.63726134 12.60427474 +Pt 5.67923948 1.62780707 12.62623012 +Pt 1.43304788 4.09193562 12.5958441 +Pt 4.26475788 4.09310548 12.6069007 +Pt 7.09233864 4.09256028 12.60851039 +Pt 2.82597462 6.5584411 12.64491869 +Pt 5.67765271 6.50993454 12.61669289 +Pt 8.52877004 6.55648704 12.6385299 +Pt 0.05152055 0.00241865 14.92782085 +Pt 2.84103815 0.00454537 14.93190515 +Pt 5.70530414 -0.01763834 15.15921865 +Pt 1.44704967 2.45829318 14.92572206 +Pt 4.21212951 2.43855873 14.95115897 +Pt 7.17800795 2.43698838 14.95974815 +Pt 2.84568643 4.91656631 14.9226134 +Pt 5.69538766 4.96095888 15.07180446 +Pt 8.5439332 4.92063192 14.91553959 +C 5.67838035 2.85361054 17.4591128 +C 5.6539241 3.25640561 18.72367577 +C 5.69622492 3.19526617 16.1254893 +H 5.66504531 1.36898183 17.34774528 +H 5.61116138 4.31645982 18.95907998 +H 5.66308748 2.55765574 19.55200404 +O 4.70415461 -0.46813649 17.90393249 +C 5.71631577 0.13322767 17.20511019 +H 6.66705867 -0.14982781 17.66781218 +H 3.86323842 -0.32530997 17.42501709 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 552, +label = "CCC=[Pt] + vacantX <=> [Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06645e-11,'m^2/(molecule*s)'), n=0.752622, Ea=(67.6147,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06148, dn = +|- 0.00768669, dEa = +|- 0.0484106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {2,S} {10,S} {11,D} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *4 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {11,S} +11 *5 X u0 p0 c0 {10,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02898217 1.62239639 12.62468983 +Pt 2.84417223 1.62867273 12.62496143 +Pt 5.65587197 1.62908738 12.63343134 +Pt 1.41453986 4.0666791 12.58446252 +Pt 4.25277034 4.05495581 12.64406158 +Pt 7.06966483 4.06869648 12.61370279 +Pt 2.82884147 6.52264301 12.5832996 +Pt 5.6500414 6.49604637 12.62548347 +Pt 8.486577 6.52904765 12.5864371 +Pt -0.00766815 -0.03634088 14.93830702 +Pt 2.7999209 -0.0706313 14.91985281 +Pt 5.67147666 -0.04592911 14.90393083 +Pt 1.36694382 2.42074985 14.91605821 +Pt 4.16190047 2.3824187 15.05529086 +Pt 7.09178745 2.44044347 15.05593455 +Pt 2.81224267 4.89970184 14.90094197 +Pt 5.67780924 4.8624726 15.07407802 +Pt 8.53010403 4.90053833 14.89665541 +C 4.98195152 2.78241751 17.16843739 +C 4.14106891 3.60622048 18.13913985 +C 6.13429171 3.48250501 16.54245335 +H 5.30596247 1.83664536 17.61218212 +H 3.76080337 1.95992502 16.53885496 +H 3.30133971 3.03049691 18.53341452 +H 3.75621025 4.50907646 17.66462319 +H 4.77947125 3.90078838 18.98069434 +H 6.83600299 3.91685169 17.26749149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 553, +label = "CC=[Pt] + O=CO[Pt] <=> CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44376e-18,'m^2/(molecule*s)'), n=2.20634, Ea=(61.3182,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02202, dn = +|- 0.0028056, dEa = +|- 0.0176696 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05153998 1.70158644 12.61987186 +Pt 2.80576444 1.6936188 12.61369852 +Pt 5.65066034 1.67756157 12.60951964 +Pt 1.38620754 4.13037698 12.58474603 +Pt 4.22653196 4.14667402 12.56962907 +Pt 7.0549764 4.13988707 12.60704121 +Pt 2.79688629 6.59657224 12.6066293 +Pt 5.63467916 6.57959042 12.59137908 +Pt 8.48311087 6.59867436 12.60405074 +Pt -0.0434852 0.11180884 14.90729862 +Pt 2.73048993 0.05535644 14.90138848 +Pt 5.62856966 0.06238166 14.97846409 +Pt 1.30846388 2.55302893 14.94437496 +Pt 4.06496647 2.48952634 14.85599711 +Pt 7.03059381 2.57663343 15.05321333 +Pt 2.75134247 4.99665356 14.88762061 +Pt 5.56583117 5.02518289 14.97562831 +Pt 8.45909948 5.00154257 14.90428038 +C 5.82109274 3.78725379 17.73540855 +C 5.64167504 3.46136815 16.26268043 +H 6.56267027 4.5731745 17.88212996 +H 4.85099797 4.12736238 18.12510062 +H 6.11114427 2.88538457 18.28444856 +H 4.63392858 2.75458892 16.46116141 +O 5.6645571 0.25000884 17.10082789 +O 3.66057336 -0.79103981 17.5090534 +C 4.6522677 -0.12057058 17.82448444 +H 4.7421887 0.27856206 18.85849983 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 554, +label = "CC(C)[Pt] + NN[Pt] <=> CC(C)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.04253e-19,'m^2/(molecule*s)'), n=2.56695, Ea=(74.4102,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01185, dn = +|- 0.00151795, dEa = +|- 0.00956001 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02943697 1.66192973 12.62881245 +Pt 2.82006333 1.64817296 12.58119706 +Pt 5.67530979 1.64731777 12.66760434 +Pt 1.40331005 4.10460376 12.58778684 +Pt 4.23718709 4.1009506 12.57907261 +Pt 7.06201078 4.06488922 12.64367954 +Pt 2.81564515 6.55693738 12.6081717 +Pt 5.66000839 6.55126841 12.56754544 +Pt 8.5042308 6.56881147 12.62729888 +Pt -0.00507929 0.03649551 14.8873226 +Pt 2.77822266 0.04458073 14.92391634 +Pt 5.61531804 -0.00293098 15.00682158 +Pt 1.40732669 2.49056077 14.90093468 +Pt 4.20930037 2.4954873 14.89667066 +Pt 7.05144117 2.56348917 15.20428609 +Pt 2.81927068 4.91781199 14.91329937 +Pt 5.6256983 4.97427412 14.90828876 +Pt 8.45794777 4.93382666 14.91394871 +C 8.30500744 2.3823331 17.97989336 +C 5.96330649 3.30333203 17.97008808 +C 6.98797387 2.46068286 17.24283051 +H 8.13359552 2.09717745 19.02686112 +H 8.79157669 3.37020053 17.99087915 +H 9.00356382 1.67596724 17.53069346 +H 5.93762418 3.03216118 19.03416597 +H 6.23101412 4.36941453 17.90589589 +H 4.95710853 3.20034544 17.55740079 +H 6.39652724 1.21249871 17.22251766 +N 4.74713779 -0.0886568 17.99206557 +N 5.8336528 0.08562414 17.11017565 +H 3.92287697 0.32624297 17.55985931 +H 4.56952711 -1.0812103 18.14144327 +H 6.55686462 -0.58463083 17.3852601 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 555, +label = "O=C(O)O[Pt] + C=[Pt] <=> C#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64514e-11,'m^2/(molecule*s)'), n=1.41701, Ea=(199.511,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00596, dn = +|- 0.000765612, dEa = +|- 0.0048218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00382852 1.63380874 12.58106743 +Pt 2.82469694 1.63710163 12.58544401 +Pt 5.6596694 1.63255432 12.5818299 +Pt 1.42755701 4.09149683 12.63664394 +Pt 4.2246042 4.09999997 12.64258036 +Pt 7.06773275 4.08774612 12.58702467 +Pt 2.82480055 6.50781217 12.64665882 +Pt 5.65467526 6.53192696 12.59707263 +Pt 8.49177207 6.53654324 12.5921777 +Pt -0.00768067 0.03003123 14.91264782 +Pt 2.82276617 0.0117717 14.90234208 +Pt 5.63533575 0.02690699 14.92291858 +Pt 1.38879879 2.43555548 14.9269766 +Pt 4.23973864 2.43098438 14.90290975 +Pt 7.06939506 2.44162486 14.91496498 +Pt 2.76589464 4.91381087 15.17380176 +Pt 5.67625136 4.89508604 14.92353356 +Pt 8.46493133 4.90117201 14.91372954 +O 5.22525358 6.48555333 18.9933706 +O 5.42967842 4.89116883 17.44763754 +O 7.28471991 5.98391048 18.13950743 +C 6.08470444 5.79638035 18.18329101 +H 5.76669341 7.11188922 19.49928224 +C 2.80300438 5.01230849 17.0363145 +H 1.8587662 5.16197715 17.59375473 +H 4.350101 4.96320421 17.46693075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 556, +label = "CC(O)=[Pt] + CC#[Pt] <=> CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53203e-06,'m^2/(molecule*s)'), n=0.611806, Ea=(276.096,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01433, dn = +|- 0.00183362, dEa = +|- 0.0115481 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00325557 1.57005891 12.60983387 +Pt 2.8239126 1.58276055 12.58122887 +Pt 5.65473943 1.58942377 12.57941565 +Pt 1.40851274 4.05051185 12.55893785 +Pt 4.25917473 4.05105064 12.63129228 +Pt 7.04946208 4.06715334 12.60576832 +Pt 2.85029013 6.51361085 12.64546623 +Pt 5.62175677 6.47572639 12.71895727 +Pt 8.4796375 6.50494877 12.57974957 +Pt -0.02355882 -0.02160892 15.17213026 +Pt 2.83503848 -0.06806088 14.92888438 +Pt 5.61764847 -0.07775828 14.91739177 +Pt 1.42747782 2.40147747 14.90050024 +Pt 4.22235184 2.34860131 14.90620169 +Pt 7.06622135 2.38714983 14.85353761 +Pt 2.80151405 4.80160729 14.87977226 +Pt 5.70230553 4.7951195 15.13820759 +Pt 8.52236289 4.82485757 14.88683138 +O 6.9582983 4.67198701 17.70017704 +C 4.58428939 4.81459416 17.89314828 +C 5.76133887 4.68456913 17.08387155 +H 3.70958815 4.29415392 17.5078348 +H 4.72623521 4.68989482 18.972171 +H 4.23949843 5.98692151 17.64342013 +H 6.84138899 4.60311797 18.66771896 +C -0.22143017 1.17688713 17.98401374 +C -0.23680906 0.06020945 17.01635589 +H -0.22700414 2.16507686 17.51433674 +H -1.07989885 1.0837161 18.66430131 +H 0.68717599 1.08077967 18.59778556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 557, +label = "C=CC=[Pt] + C=[Pt] <=> C[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50324e-12,'m^2/(molecule*s)'), n=1.701, Ea=(135.759,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07461, dn = +|- 0.00927105, dEa = +|- 0.0583889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00453061 1.61153245 12.71917263 +Pt 2.83208231 1.64048628 12.58483799 +Pt 5.6876255 1.6578637 12.61829623 +Pt 1.45155314 4.1011274 12.63323755 +Pt 4.24016801 4.09796582 12.59718968 +Pt 7.11622336 4.05529376 12.59066941 +Pt 2.84487368 6.55096904 12.62844375 +Pt 5.65436778 6.56035562 12.5994287 +Pt 8.49477907 6.54006502 12.57268621 +Pt 0.0061558 0.05091888 15.10499582 +Pt 2.84811383 0.03250586 14.91020414 +Pt 5.60485046 0.05257932 14.87574661 +Pt 1.44551534 2.510286 14.93200926 +Pt 4.23872739 2.48068757 14.90514228 +Pt 7.07565184 2.50071553 15.16438858 +Pt 2.81818353 4.94316255 15.05508331 +Pt 5.73303958 4.89511523 14.81748206 +Pt 8.50003768 4.94359761 14.9221698 +C 7.98250194 2.46095522 17.98508526 +C 8.99092935 2.23250896 18.79828116 +C 6.97893689 2.66639465 17.18572332 +H 8.68019188 0.01507427 16.69901926 +H 9.1673386 1.24398465 19.21506496 +H 9.67483376 3.01991949 19.10090397 +H 6.00222582 2.96773752 17.55153036 +C 3.56102406 6.02971152 16.63800711 +H 2.77874983 6.44093422 17.27580803 +H 4.31278669 5.48509759 17.20951025 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 558, +label = "NC=[Pt] + C$[Pt] <=> NC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.60996e-14,'m^2/(molecule*s)'), n=1.83533, Ea=(155.851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0447, dn = +|- 0.00563402, dEa = +|- 0.0354829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 C u0 p0 c0 {8,Q} +8 *2 X u0 p0 c0 {7,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01391824 1.6385662 12.58683391 +Pt 2.8306021 1.64051101 12.5869794 +Pt 5.6691795 1.64372318 12.59309779 +Pt 1.42166083 4.10308517 12.59735238 +Pt 4.2562665 4.11862273 12.63560164 +Pt 7.0812195 4.12004228 12.6345975 +Pt 2.81427112 6.57051826 12.64036764 +Pt 5.66813176 6.50778198 12.6385091 +Pt 8.52218157 6.57065154 12.63753386 +Pt 0.04108781 0.01507255 14.92985634 +Pt 2.81950423 0.01621264 14.92698798 +Pt 5.67905842 0.0870322 15.21099898 +Pt 1.43204271 2.48663541 14.92679405 +Pt 4.19117265 2.48132827 14.91361378 +Pt 7.16998215 2.48469773 14.91050987 +Pt 2.8128665 4.96763914 14.94067944 +Pt 5.67888347 4.97090784 15.1945935 +Pt 8.54530308 4.97033706 14.93860322 +N 5.79696448 5.18875906 18.09726417 +C 5.71423291 4.39934002 17.05381004 +H 5.81665255 4.80895002 19.03627941 +H 5.85175444 6.20309545 18.01004775 +H 5.68833931 2.81648991 17.01966216 +C 5.68490749 1.90829678 16.10370421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 559, +label = "[Pt]CCC[Pt] + O[Pt] <=> [Pt]CCC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75969e-14,'m^2/(molecule*s)'), n=1.70506, Ea=(72.7693,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01964, dn = +|- 0.00250565, dEa = +|- 0.0157805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {13,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {5,S} +14 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01623611 1.6390585 12.63430717 +Pt 2.85295333 1.65154807 12.61386346 +Pt 5.66623749 1.65521787 12.63326613 +Pt 1.41591891 4.0931562 12.58136558 +Pt 4.25204978 4.06892976 12.6317718 +Pt 7.07990298 4.07184492 12.63162243 +Pt 2.83907546 6.53913209 12.59122007 +Pt 5.63925696 6.56232264 12.61814407 +Pt 8.48099649 6.54064348 12.56529602 +Pt 0.03613798 0.00589215 14.96860491 +Pt 2.86084569 0.02441094 14.91216931 +Pt 5.65136175 0.01094946 14.85248905 +Pt 1.44876351 2.48877417 14.89344879 +Pt 4.2579881 2.46654096 15.13126377 +Pt 7.08353017 2.56042991 15.06497841 +Pt 2.83736825 4.90810238 14.91429815 +Pt 5.67040142 4.94396422 14.91173694 +Pt 8.52565493 4.95645393 14.91774026 +C 5.72412561 2.91656748 17.75197611 +C 7.0253532 2.56229059 17.08646339 +C 4.45798763 2.26762207 17.21107265 +H 5.61726881 4.01542262 17.72679176 +H 5.80884308 2.66739482 18.8273282 +H 7.86390357 3.10326828 17.5404725 +H 7.53705923 1.24375385 17.13942134 +H 3.55630729 2.71203746 17.63843539 +H 4.44793184 1.19013528 17.39504964 +O 8.20878461 0.23731262 17.11529762 +H 7.63853275 -0.49925856 17.39802167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 560, +label = "NC[Pt] + [Pt]N=C <=> NC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.93132e-16,'m^2/(molecule*s)'), n=2.60534, Ea=(84.0508,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01264, dn = +|- 0.00161845, dEa = +|- 0.010193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02521992 1.61047074 12.63164854 +Pt 2.85033916 1.6410819 12.58301072 +Pt 5.68480881 1.64003313 12.5899489 +Pt 1.42822351 4.08680983 12.5742094 +Pt 4.28209096 4.09921207 12.62082951 +Pt 7.07483824 4.11102566 12.63702181 +Pt 2.86742408 6.55008174 12.62086893 +Pt 5.67242157 6.53138723 12.6502306 +Pt 8.51777271 6.53974543 12.58125859 +Pt 0.03734825 0.06211788 15.03483897 +Pt 2.90352059 0.01110947 14.89369834 +Pt 5.68899839 0.00987721 14.91302181 +Pt 1.48832412 2.49096891 14.92220696 +Pt 4.29049511 2.44712746 14.91478305 +Pt 7.13065595 2.46818155 14.9083833 +Pt 2.86629097 4.89904339 14.8983663 +Pt 5.76014043 4.86235377 15.11314416 +Pt 8.57582128 4.91610291 14.92921682 +N 5.15313786 3.8870834 17.90868121 +C 5.76134504 4.89496554 17.22180015 +H 6.75104582 5.0988628 17.63916355 +H 5.04917456 6.02845789 17.19338671 +H 5.67187613 3.28275146 18.53153857 +H 4.2708571 3.51984547 17.5747539 +N 0.17504273 -0.18249136 17.02940542 +C -0.19802723 0.54753701 17.99835327 +H -0.71569392 1.49428143 17.83558243 +H -6.241e-05 0.22675552 19.02330703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 561, +label = "C=CC#[Pt] + NN=[Pt] <=> NN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04733e-09,'m^2/(molecule*s)'), n=1.74948, Ea=(162.189,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04212, dn = +|- 0.00531549, dEa = +|- 0.0334768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00692638 1.63963842 12.60931516 +Pt 2.84092701 1.6433717 12.61419851 +Pt 5.66230277 1.6275412 12.64336207 +Pt 1.4146441 4.08666712 12.59079812 +Pt 4.25418091 4.0886965 12.61575449 +Pt 7.07159818 4.09583414 12.60728508 +Pt 2.81264682 6.55193855 12.63177126 +Pt 5.664516 6.51616079 12.60413031 +Pt 8.5196469 6.56251154 12.64713896 +Pt 0.01306374 -0.00152577 14.91605044 +Pt 2.78872403 0.00249987 14.91876169 +Pt 5.64949867 0.00285308 15.08976366 +Pt 1.41216917 2.45790189 14.93003554 +Pt 4.18884179 2.4721111 15.0180493 +Pt 7.13162888 2.47012674 14.98162814 +Pt 2.8008295 4.90684443 14.92059079 +Pt 5.64834837 4.95176408 15.08123578 +Pt 8.51005926 4.9042934 14.91216851 +C 5.74542002 2.85021127 17.52652824 +C 5.94190696 3.39126832 18.7354783 +C 5.68284128 3.22508385 16.20308856 +H 5.58314487 1.34685415 17.42781524 +H 6.12773562 4.45706133 18.86218672 +H 5.92454978 2.79394665 19.64172903 +N 6.47906355 -0.47255447 17.83816306 +N 5.64019679 0.20531124 17.08137677 +H 6.88156726 -0.02257851 18.6544896 +H 6.93424551 -1.29495557 17.44591629 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 562, +label = "OCC#[Pt] + O=[Pt] <=> OO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60436e-13,'m^2/(molecule*s)'), n=1.5589, Ea=(279.349,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07919, dn = +|- 0.00981891, dEa = +|- 0.0618393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {8,S} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00253648 1.58230049 12.67507649 +Pt 2.84907781 1.60220944 12.55102752 +Pt 5.69955066 1.62026147 12.608813 +Pt 1.42853256 4.04883079 12.58777307 +Pt 4.29693306 4.07419895 12.64054617 +Pt 7.10849718 4.01467191 12.68745007 +Pt 2.86123072 6.50676893 12.59783293 +Pt 5.65579337 6.50200982 12.6853846 +Pt 8.50573402 6.48273295 12.57121731 +Pt 0.09402998 -0.08856091 15.03271436 +Pt 2.93913603 -0.01768513 14.8918924 +Pt 5.70497938 -0.04243147 14.84227288 +Pt 1.5326807 2.38236057 14.89849534 +Pt 4.27457903 2.36918665 14.90334602 +Pt 7.17915607 2.39760087 15.21886401 +Pt 2.84995232 4.81783965 14.89479999 +Pt 5.60426623 4.84514058 15.08698468 +Pt 8.63586624 4.92485961 15.00797838 +O 7.21342874 1.48909297 17.20144167 +C 6.40140027 4.64361102 17.17033086 +C 7.25158951 4.18440407 16.1520639 +H 5.80779493 3.94753345 17.75194735 +H 6.60862138 5.60515091 17.63403513 +H 7.91169426 1.95521129 17.69942933 +O -0.22130425 0.00292101 16.91070722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 563, +label = "CC#[Pt] + vacantX <=> CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00110666,'m^2/(molecule*s)'), n=-0.89556, Ea=(57.2158,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01912, dn = +|- 0.00244045, dEa = +|- 0.0153699 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,T} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {7,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {2,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01314576 1.65596106 12.62602623 +Pt 2.84198303 1.65598017 12.62503227 +Pt 5.66190378 1.64552205 12.62037582 +Pt 1.41498677 4.09650468 12.59700055 +Pt 4.24755032 4.08559364 12.621653 +Pt 7.07647113 4.08493552 12.6220617 +Pt 2.82737637 6.55088262 12.60077992 +Pt 5.66185819 6.54680376 12.57986087 +Pt 8.49660823 6.55093263 12.6011404 +Pt 0.0149629 0.00018233 14.92268953 +Pt 2.8124344 7.041e-05 14.9225186 +Pt 5.66064359 -0.00128756 14.96625625 +Pt 1.41273166 2.46773341 14.92766842 +Pt 4.18251543 2.45857748 15.06618093 +Pt 7.13541458 2.45949608 15.0716549 +Pt 2.81556685 4.93690712 14.92598558 +Pt 5.66104289 4.95842539 14.93815719 +Pt 8.50581835 4.93629847 14.92608491 +C 5.65019075 2.37849519 17.78986406 +C 5.65669939 2.38921488 16.30378758 +H 4.8423946 3.01287431 18.16568652 +H 5.4704537 1.35545436 18.13661021 +H 6.6087297 2.72086037 18.18749892 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 564, +label = "O=C[Pt] + C#[Pt] <=> C$[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65401e-12,'m^2/(molecule*s)'), n=1.72834, Ea=(143.125,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0673, dn = +|- 0.00839126, dEa = +|- 0.052848 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03727817 1.64389376 12.6202467 +Pt 2.80590155 1.62054348 12.60574531 +Pt 5.65001842 1.64279461 12.61956208 +Pt 1.37799971 4.09124201 12.61451457 +Pt 4.24021317 4.09262613 12.6170958 +Pt 7.05461753 4.08156709 12.64967848 +Pt 2.80873854 6.53419962 12.58952182 +Pt 5.64741303 6.5340882 12.61836696 +Pt 8.46380939 6.53316924 12.61690992 +Pt -0.06274826 -0.00236741 14.90902128 +Pt 2.79156393 0.04796211 15.05253543 +Pt 5.64588565 -0.00739814 14.91104638 +Pt 1.38389094 2.44523895 14.92570995 +Pt 4.18696134 2.44616637 14.92553642 +Pt 7.03856122 2.40669553 15.08159115 +Pt 2.79215791 4.89644423 14.91904252 +Pt 5.5824526 4.88463851 15.06839298 +Pt 8.50170164 4.87859204 15.06187857 +O 7.55904137 1.55985785 18.10040729 +C 6.92371925 2.32564996 17.50902872 +H 6.31055296 2.92363208 16.67536208 +C 7.05224988 5.73133724 16.13816712 +H 7.0484897 5.74947909 17.23278163 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 565, +label = "N[Pt] + O[Pt] <=> O=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.19058e-13,'m^2/(molecule*s)'), n=1.15052, Ea=(6.376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06217, dn = +|- 0.00777037, dEa = +|- 0.0489376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02059925 1.65897017 12.61171629 +Pt 2.8198299 1.6523771 12.58369784 +Pt 5.66098754 1.661761 12.61936139 +Pt 1.41614747 4.06677427 12.65809763 +Pt 4.23312891 4.10544933 12.59535581 +Pt 7.06356071 4.09059828 12.61939611 +Pt 2.85833417 6.56718041 12.65866764 +Pt 5.65043544 6.55618465 12.58393333 +Pt 8.50835957 6.54087079 12.55588122 +Pt -0.08834294 0.03268142 14.97585582 +Pt 2.85860661 0.00611908 14.84936996 +Pt 5.59577012 0.03356231 14.92417026 +Pt 1.36352576 2.54533552 14.97589173 +Pt 4.1737995 2.49966395 14.91243471 +Pt 6.93634813 2.55723611 15.01195992 +Pt 2.78747818 4.95129896 14.94857311 +Pt 5.6037164 4.97684931 14.91190896 +Pt 8.45185152 4.97818615 14.92228758 +N 7.20192374 2.41065728 17.07091197 +H 6.41343206 1.92200658 17.49016417 +H 7.24144173 3.34029403 17.48387169 +O 0.8036729 1.19255419 16.49500188 +H -0.10273954 1.71890965 16.93564057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 566, +label = "N[Pt] + OC#[Pt] <=> C$[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.2532e-09,'m^2/(molecule*s)'), n=1.43887, Ea=(304.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06032, dn = +|- 0.00754578, dEa = +|- 0.0475231 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00192634 1.63333684 12.64317484 +Pt 2.83560807 1.61588283 12.61480051 +Pt 5.6903535 1.64240923 12.64152153 +Pt 1.41705417 4.07657532 12.60217794 +Pt 4.2501843 4.08212364 12.58492292 +Pt 7.08386106 4.06125734 12.62991548 +Pt 2.83947471 6.53931694 12.60410419 +Pt 5.67703816 6.54234171 12.61885777 +Pt 8.47217104 6.54994735 12.61660392 +Pt -0.07141557 -0.11040418 14.98955965 +Pt 2.92031979 -0.06380756 15.16263041 +Pt 5.65044711 -0.04615218 14.92249983 +Pt 1.46720034 2.55007343 14.97553698 +Pt 4.27051007 2.45171771 14.9089597 +Pt 7.07890299 2.42333988 15.06842871 +Pt 2.8478135 4.88480544 14.91993711 +Pt 5.66979771 4.86241915 14.90529697 +Pt 8.5117675 4.91363821 14.91829057 +N 7.32265299 2.28869405 17.05209864 +H 6.76384851 1.59529613 17.54319644 +H 7.36007209 3.1523012 17.59202503 +O 0.47859927 1.39133701 17.83374861 +C 1.35292463 0.84131449 15.85470839 +H 1.03835774 2.18112178 17.95656109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 567, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46263e-14,'m^2/(molecule*s)'), n=1.52685, Ea=(125.117,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01384, dn = +|- 0.0017714, dEa = +|- 0.0111562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01374872 1.6365195 12.62690941 +Pt 2.83710628 1.61886376 12.59921941 +Pt 5.69027938 1.6418499 12.63780506 +Pt 1.4197527 4.07131393 12.61699239 +Pt 4.25155792 4.08214135 12.58834438 +Pt 7.08141365 4.05457056 12.64144574 +Pt 2.84455644 6.53488315 12.61625989 +Pt 5.6751298 6.53502201 12.60299064 +Pt 8.47194181 6.5447655 12.61502661 +Pt -0.07116214 -0.08453509 14.92566065 +Pt 2.9162363 -0.05704937 15.07134127 +Pt 5.64818122 -0.03003362 14.91478397 +Pt 1.4454742 2.5417407 14.91737243 +Pt 4.26736824 2.45256039 14.904853 +Pt 7.06727749 2.44162617 15.18741788 +Pt 2.83660635 4.89180255 14.92889025 +Pt 5.66432316 4.87346706 14.91760088 +Pt 8.50022384 4.91318535 14.92528772 +C 6.23411646 1.71879679 18.06534498 +C 7.22496768 2.4212302 17.17609999 +H 5.26638878 2.23224603 17.99561006 +H 6.06977783 0.67933915 17.77287245 +H 6.55748232 1.75863228 19.11273819 +H 7.58172145 3.3758628 17.57619926 +N 1.32047091 0.86558426 16.08755337 +C 1.03988735 1.04041252 17.43528858 +H 1.72808977 1.70197998 17.96804233 +H 0.77914237 0.12710641 17.97711994 +H -0.06669156 1.69786012 17.41015246 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 568, +label = "NN[Pt] + NO[Pt] <=> NN=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93621e-13,'m^2/(molecule*s)'), n=1.57472, Ea=(43.3205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00954, dn = +|- 0.00122335, dEa = +|- 0.00770462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00403331 1.61222118 12.57368369 +Pt 2.81794561 1.62997638 12.59049524 +Pt 5.6375946 1.61369284 12.57383564 +Pt 1.37826874 4.1029678 12.64758933 +Pt 4.26669921 4.11153632 12.66370567 +Pt 7.07201641 4.07087726 12.61225267 +Pt 2.82025444 6.5215041 12.58639125 +Pt 5.66562168 6.51720701 12.63100267 +Pt 8.46854426 6.51663556 12.63579933 +Pt -0.0313246 -0.06078136 14.90787035 +Pt 2.80966623 0.08109215 14.93433291 +Pt 5.64850553 -0.0559905 14.91359635 +Pt 1.37063739 2.44083333 14.92308017 +Pt 4.22877353 2.43091561 14.91779601 +Pt 7.06092964 2.31377206 14.859425 +Pt 2.78898698 4.86779084 14.96001015 +Pt 5.64231339 4.7989597 15.07132182 +Pt 8.43417252 4.82603624 15.10535866 +N 6.92952832 3.97542123 17.63793348 +N 6.96723229 4.90605852 16.66048085 +H 7.45648117 4.23243919 18.46838885 +H 7.01434174 3.00049672 17.34445802 +H 6.99531128 6.18275028 17.1050614 +O 2.74555891 -0.04407378 17.15624828 +N 3.86535862 0.33657893 17.96873094 +H 4.7086564 0.19485404 17.39714896 +H 3.75672999 1.34531657 18.08138035 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 569, +label = "OC#[Pt] + N#[Pt] <=> C$[Pt] + ON=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.35333e-09,'m^2/(molecule*s)'), n=1.34504, Ea=(321.358,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04417, dn = +|- 0.00556854, dEa = +|- 0.0350705 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 *1 N u0 p1 c0 {6,T} +6 *2 X u0 p0 c0 {5,T} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,D} +5 *3 C u0 p0 c0 {6,Q} +6 *5 X u0 p0 c0 {5,Q} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01559535 1.62636408 12.61127685 +Pt 2.86574635 1.62951524 12.62855724 +Pt 5.65131238 1.6327805 12.68089261 +Pt 1.42439959 4.07260829 12.55877297 +Pt 4.25793297 4.04813212 12.63224664 +Pt 7.06616569 4.06264154 12.6032093 +Pt 2.81393717 6.54194763 12.6294695 +Pt 5.67329484 6.52671331 12.62308428 +Pt 8.50296687 6.53845784 12.59461821 +Pt 0.01494679 -0.04413724 14.9205958 +Pt 2.73976302 -0.07538142 14.95549959 +Pt 5.77376705 -0.13016216 15.05356883 +Pt 1.43681912 2.43977608 14.8811837 +Pt 4.2187691 2.39336366 15.29983072 +Pt 7.24533955 2.34675745 15.05813632 +Pt 2.82111579 4.84498993 14.89331824 +Pt 5.6350466 4.98811146 14.98978143 +Pt 8.5287216 4.84424586 14.84713484 +O 4.04154639 1.63967754 17.64524356 +C 5.85081934 3.33309654 15.84765273 +H 3.09647432 1.4596738 17.80361993 +N 4.22888945 0.5047582 16.06060661 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 570, +label = "[Pt]CCC=[Pt] + C=C=C=[Pt] <=> [Pt]CCC#[Pt] + C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66869e-08,'m^2/(molecule*s)'), n=0.740347, Ea=(145.082,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03321, dn = +|- 0.00420875, dEa = +|- 0.0265066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01237903 1.62833474 12.7485284 +Pt 2.80996196 1.63907362 12.61929254 +Pt 5.69953396 1.61931573 12.62057011 +Pt 1.39896775 4.06034439 12.58100558 +Pt 4.29869148 4.07139243 12.54546819 +Pt 7.1119789 4.07200745 12.63538718 +Pt 2.84829209 6.55471862 12.60916238 +Pt 5.64602964 6.56588108 12.63463085 +Pt 8.49974877 6.54513823 12.64636774 +Pt -0.02837079 -0.05265962 15.20347415 +Pt 2.82982539 0.01019892 14.94650371 +Pt 5.68641097 0.03242736 15.04775786 +Pt 1.42235147 2.42430133 15.16163898 +Pt 4.28424053 2.41959949 14.86563767 +Pt 7.0702999 2.51273646 15.14628438 +Pt 2.92212381 4.81275449 14.76404249 +Pt 5.7205776 4.91879961 14.89726412 +Pt 8.52164472 4.93500113 15.05546335 +C 7.02287636 0.91649811 17.71338895 +C 6.88957415 2.37435778 17.22850782 +C 6.97391632 -0.09659951 16.59845681 +H 7.97221367 0.77937738 18.24867551 +H 6.21861247 0.68767913 18.42818205 +H 7.65857656 3.01929656 17.6537159 +H 5.90362612 2.77871756 17.46063794 +H 6.67567076 -1.30755696 17.10814923 +C 10.72617561 4.30037486 18.65233452 +C 10.49798695 4.71999272 17.40511735 +C 10.06134548 4.22634985 16.17642505 +H 11.15988162 4.95311998 19.40121382 +H 10.48691231 3.28445105 18.95680286 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 571, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.54144e-12,'m^2/(molecule*s)'), n=0.691961, Ea=(103.056,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01986, dn = +|- 0.00253361, dEa = +|- 0.0159566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01793466 1.61360345 12.62828655 +Pt 2.84236264 1.63680456 12.5760191 +Pt 5.68233152 1.64154422 12.58519271 +Pt 1.42346798 4.09050336 12.56759341 +Pt 4.27363337 4.10046183 12.61623466 +Pt 7.06872226 4.11429774 12.63647216 +Pt 2.86061302 6.55328916 12.61710467 +Pt 5.66205614 6.52643322 12.66738188 +Pt 8.50934634 6.54302975 12.57937977 +Pt 0.02450052 0.08516785 15.03569866 +Pt 2.89472751 0.02139496 14.89418548 +Pt 5.68100955 0.01738603 14.90941397 +Pt 1.47953523 2.50224417 14.91151068 +Pt 4.27704081 2.45031779 14.89243051 +Pt 7.11741393 2.48338572 14.90309449 +Pt 2.85785213 4.91067687 14.88945524 +Pt 5.74809075 4.86923813 15.12493283 +Pt 8.56966557 4.92447085 14.92343681 +C 5.00421899 3.91421615 17.97847844 +C 5.72991191 4.9304711 17.13858623 +H 5.49722392 2.93309017 17.92220535 +H 3.96581971 3.77590142 17.67064955 +H 5.0220931 4.2227276 19.03285311 +H 6.71673506 5.18809021 17.53974633 +H 5.01763265 6.12910805 17.20008618 +N 0.18514627 -0.13224578 17.03912114 +C -0.0244909 0.64888259 18.02016716 +H -0.44481136 1.64314561 17.87101975 +H 0.22053796 0.3267374 19.03261195 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 572, +label = "ON=[Pt] + N#[Pt] <=> N=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.34269e-10,'m^2/(molecule*s)'), n=1.29661, Ea=(70.6035,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04422, dn = +|- 0.00557532, dEa = +|- 0.0351132 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,T} +6 *6 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,D} +5 *3 H u0 p0 c0 {4,S} +6 *6 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00930691 1.61634731 12.60950248 +Pt 2.84873464 1.62956089 12.6191559 +Pt 5.64921862 1.62444986 12.58866423 +Pt 1.42354039 4.08788104 12.57592522 +Pt 4.26102798 4.08401142 12.63163246 +Pt 7.06757364 4.09625968 12.61214588 +Pt 2.83467873 6.54490137 12.63243041 +Pt 5.61959576 6.50620449 12.70931337 +Pt 8.50179378 6.54691131 12.62216985 +Pt 0.05240057 -0.03742763 15.18069357 +Pt 2.80711266 -0.02081615 14.93966209 +Pt 5.5921982 -0.04956755 15.03881769 +Pt 1.44086021 2.45881493 14.89221562 +Pt 4.163928 2.41025652 15.01360033 +Pt 7.14852852 2.47532335 14.84251835 +Pt 2.81624937 4.8835194 14.91157039 +Pt 5.67381707 4.99065634 15.20799504 +Pt 8.52027929 4.91465873 14.894411 +O 5.88598725 2.68265348 17.37196162 +N 5.67105254 3.15632532 16.16100726 +H 6.47118339 1.6688563 17.0954059 +N 7.00502439 0.85333638 16.11136086 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 573, +label = "C=CC=[Pt] + O=C=C[Pt] <=> C=CC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.98777e-11,'m^2/(molecule*s)'), n=0.599772, Ea=(222.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02702, dn = +|- 0.00343547, dEa = +|- 0.0216365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03639575 1.65464181 12.65219285 +Pt 2.80693345 1.60912462 12.60839476 +Pt 5.67891442 1.65600216 12.61612067 +Pt 1.42802377 4.07810359 12.56464075 +Pt 4.27540227 4.11358704 12.64077785 +Pt 7.06497575 4.09784556 12.62557915 +Pt 2.83091239 6.5413602 12.58574647 +Pt 5.65746634 6.53089345 12.6536419 +Pt 8.47601437 6.56622079 12.59940401 +Pt -0.02114619 0.01931387 14.92372726 +Pt 2.86300351 0.00790593 15.10293762 +Pt 5.68484815 0.01786887 14.8955516 +Pt 1.41655842 2.46211237 14.94438146 +Pt 4.16694577 2.43087754 14.8559691 +Pt 7.14221365 2.48698902 15.11389877 +Pt 2.77991695 4.91700431 14.92605191 +Pt 5.54490033 4.91295411 15.14272348 +Pt 8.55206407 4.93474231 14.8349312 +C 5.45607676 2.74680199 17.6898555 +C 5.55681112 3.08787198 18.98859183 +C 6.20319657 3.37271554 16.60331142 +H 4.82684999 1.90126278 17.42219698 +H 5.00382498 2.54064316 19.74131279 +H 6.19795686 3.89360324 19.3288482 +H 6.78409531 4.3767488 17.17482708 +O 7.73788532 7.15372097 17.94086452 +C 6.120953 5.62321206 16.96220871 +C 7.11357412 6.71052477 17.00238235 +H 5.35127458 5.63549503 17.73474571 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 574, +label = "[Pt]C=N + C$[Pt] <=> N=C=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.20569e-08,'m^2/(molecule*s)'), n=0.881555, Ea=(143.987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0651, dn = +|- 0.00812587, dEa = +|- 0.0511765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 N u0 p1 c0 {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03554687 1.66063457 12.64131244 +Pt 2.82248765 1.60630113 12.63272627 +Pt 5.68132033 1.66182485 12.6428649 +Pt 1.40834542 4.08360197 12.59412752 +Pt 4.23792503 4.08430779 12.59495656 +Pt 7.06936268 4.09746899 12.60616687 +Pt 2.82292672 6.53842061 12.59652516 +Pt 5.65574776 6.56908611 12.60590094 +Pt 8.48434416 6.56908892 12.60405378 +Pt -0.05116729 0.0487445 14.92659237 +Pt 2.81503146 -0.00189057 15.17952648 +Pt 5.67961144 0.0493278 14.92593553 +Pt 1.42647594 2.4433277 14.93558408 +Pt 4.20228877 2.44418452 14.93720787 +Pt 7.05915388 2.47867123 15.14916085 +Pt 2.81585821 4.91245097 14.92825751 +Pt 5.53769 4.93274862 14.91725481 +Pt 8.58883023 4.93112596 14.91196611 +N 7.09364173 2.47442531 18.14713431 +C 7.07710607 3.06835437 17.07553807 +H 7.06734968 4.44218431 16.952676 +H 7.1069089 2.90458054 19.06552119 +C 7.06685404 5.5128273 16.02066933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 575, +label = "[Pt]C=CC#[Pt] + OC=[Pt] <=> OC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17218e-20,'m^2/(molecule*s)'), n=2.55359, Ea=(81.6917,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0162, dn = +|- 0.00207021, dEa = +|- 0.0130382 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01885318 1.71608005 12.74733411 +Pt 2.73379657 1.61679291 12.56432119 +Pt 5.73578638 1.62679729 12.54191919 +Pt 1.40836496 4.1013438 12.65522001 +Pt 4.2593813 4.18012487 12.53446588 +Pt 7.06194857 4.1110194 12.6776334 +Pt 2.84917022 6.54819939 12.61345231 +Pt 5.67430406 6.54370694 12.76942518 +Pt 8.46168987 6.566932 12.63013407 +Pt -0.04933932 0.09445938 14.97289659 +Pt 2.87534018 0.10412919 15.20166535 +Pt 5.65106562 0.04641769 14.90453577 +Pt 1.45259588 2.47759344 15.2618323 +Pt 4.25605542 2.49818946 14.56978929 +Pt 7.00649112 2.47719841 15.26834348 +Pt 2.72963016 5.02389031 15.08577468 +Pt 5.7531868 5.01291045 15.30744435 +Pt 8.49888961 4.95306729 14.94192964 +C 4.60461098 3.3496294 17.17578363 +C 6.06644031 3.34396409 16.84730871 +C 4.11694871 3.98233428 15.94391427 +H 4.34797041 3.80704803 18.13859241 +H 6.7515259 3.54506805 17.67293734 +O 1.94484434 1.07078428 17.8395975 +C 2.53479811 1.44851068 16.69705748 +H 3.7878133 2.2626906 17.1478823 +H 1.14704216 0.53356932 17.64465516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 576, +label = "CC(C)=[Pt] + CC#[Pt] <=> CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67052e-08,'m^2/(molecule*s)'), n=0.803466, Ea=(238.791,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04253, dn = +|- 0.00536652, dEa = +|- 0.0337982 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02344759 1.60829754 12.78418376 +Pt 2.81782669 1.63995752 12.56760393 +Pt 5.7042607 1.65701006 12.59893852 +Pt 1.48677806 4.08089139 12.60896612 +Pt 4.28257813 4.1173655 12.61680265 +Pt 7.13687992 4.05739014 12.58294176 +Pt 2.86423819 6.55006747 12.63456391 +Pt 5.65931399 6.55086874 12.65368328 +Pt 8.50871669 6.56501625 12.56809035 +Pt 0.02863816 -0.04694799 15.28836215 +Pt 2.85784262 0.04610267 14.92086951 +Pt 5.66836741 0.07767313 14.89352864 +Pt 1.42918014 2.44119982 14.97882271 +Pt 4.23031096 2.44066448 14.82204057 +Pt 7.06717437 2.50286032 15.28523086 +Pt 2.8586354 4.9312369 15.04962193 +Pt 5.90751101 4.9230074 14.91153935 +Pt 8.63738534 4.94148082 14.81931855 +C 7.53505164 4.51437463 17.6328028 +C 5.17416862 3.85927278 17.48951313 +C 6.41448954 3.96296292 16.74981806 +H 7.23507398 5.47189403 18.0711781 +H 8.48741728 4.67200814 17.11574682 +H 7.72867988 3.80372115 18.44785794 +H 5.2489905 3.93328281 18.5785506 +H 4.38930823 3.18752074 17.14922032 +H 4.46345074 5.02891919 17.11882758 +C -1.40271848 -0.99687499 17.87126999 +C -0.65481011 -1.42407139 16.63107238 +H -2.19995488 -0.27827663 17.62713434 +H -1.84818624 -1.86067408 18.36504572 +H -0.71349121 -0.513475 18.56841948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 577, +label = "CO[Pt] + [Pt]C#N <=> COC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95506e-12,'m^2/(molecule*s)'), n=1.1541, Ea=(75.8879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01111, dn = +|- 0.00142401, dEa = +|- 0.00896837 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,T} +8 *2 C u0 p0 c0 {7,T} {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02262887 1.66203438 12.65710904 +Pt 2.88825823 1.6044408 12.6394635 +Pt 5.72915415 1.6565703 12.61937866 +Pt 1.4675784 4.0911113 12.60432937 +Pt 4.30189217 4.10153657 12.60182643 +Pt 7.13138282 4.10672763 12.5946205 +Pt 2.89067644 6.54802285 12.58976009 +Pt 5.71461445 6.56585643 12.59443679 +Pt 8.55122162 6.55976498 12.59251665 +Pt 0.13498196 0.02306106 14.93731067 +Pt 2.99333128 0.09625373 15.01825826 +Pt 5.83277242 0.05049877 14.90914653 +Pt 1.57615058 2.47334923 14.95227029 +Pt 4.35664154 2.4734229 14.93083301 +Pt 7.27005518 2.46979851 15.03353595 +Pt 2.94198943 4.93818271 14.94042278 +Pt 5.65263298 4.87494545 14.87374294 +Pt 8.71987562 4.91424735 14.87913504 +O 7.02037083 3.35314614 17.02764481 +C 8.01400215 3.13356116 18.03679475 +H 9.0123666 3.44944307 17.71374937 +H 7.72205595 3.70897336 18.92120373 +H 8.03161885 2.06729755 18.28054464 +N 7.56680286 6.11040589 16.84372636 +C 6.90797384 5.18879709 16.35165756 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 578, +label = "CC[Pt] + OCO[Pt] <=> C=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06131e-18,'m^2/(molecule*s)'), n=1.84661, Ea=(254.053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12168, dn = +|- 0.0147942, dEa = +|- 0.0931734 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 *4 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00027702 1.66119394 12.56849602 +Pt 2.83908596 1.64119836 12.58438382 +Pt 5.67269277 1.61923971 12.63517179 +Pt 1.40578961 4.08986268 12.56918571 +Pt 4.28376274 4.09450307 12.60920116 +Pt 7.05412723 4.1109748 12.66594092 +Pt 2.83070164 6.55049559 12.59367659 +Pt 5.68873571 6.52131162 12.60616682 +Pt 8.52243902 6.55395006 12.64039994 +Pt 0.05006456 0.0628513 14.82058782 +Pt 2.85548934 0.03326806 14.92155921 +Pt 5.69753585 0.00809113 15.06111182 +Pt 1.43692431 2.46751074 14.92834413 +Pt 4.25156312 2.45871642 14.91434544 +Pt 7.10896578 2.47374249 14.93196925 +Pt 2.82638681 4.8709733 14.83093589 +Pt 5.66447601 4.9416511 15.20633973 +Pt 8.52158114 4.90299653 14.93197522 +C 3.5602502 6.17308366 17.70662416 +C 5.54042378 5.07814034 17.14344551 +H 3.55643327 6.17372933 18.79194457 +H 3.13201289 5.32988847 17.18806311 +H 4.07552768 6.95977875 17.17843336 +H 5.29957961 4.17552529 17.6978732 +H 6.15582681 5.82295687 17.64516661 +O 6.52250891 1.98414995 17.97223257 +O 6.0559786 -0.24876807 17.25758587 +C 5.73470354 0.79626839 18.13098924 +H 5.83177506 0.42420423 19.16037072 +H 4.70493828 1.11685895 17.94293867 +H 7.43247992 1.79953968 18.24569434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 579, +label = "CC=[Pt] + O=C=C[Pt] <=> CC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.17398e-14,'m^2/(molecule*s)'), n=1.601, Ea=(133.416,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0166, dn = +|- 0.00212127, dEa = +|- 0.0133597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02666391 1.63867667 12.62854226 +Pt 2.82770391 1.63947122 12.58262679 +Pt 5.67765618 1.64746729 12.63599899 +Pt 1.43108655 4.09089429 12.58174171 +Pt 4.25911242 4.08263989 12.65051245 +Pt 7.07633302 4.1009968 12.61202408 +Pt 2.80959153 6.55587243 12.63910624 +Pt 5.64454085 6.50358584 12.63550791 +Pt 8.5130576 6.57135137 12.60630116 +Pt 0.01221395 -0.00559259 14.9506179 +Pt 2.78464664 -0.03155118 14.90964007 +Pt 5.69754932 0.05803197 15.11116938 +Pt 1.39108779 2.45820873 14.90857464 +Pt 4.10854883 2.40553991 14.92261703 +Pt 7.16794281 2.52559142 15.04370291 +Pt 2.85486803 4.93393242 14.93602097 +Pt 5.69213421 4.86952391 15.16999731 +Pt 8.57631227 4.96993631 14.85712567 +C 7.19678413 4.08091438 17.81683221 +C 6.45767121 3.63248676 16.58886243 +H 8.07864094 4.67877495 17.56531196 +H 6.53785838 4.68726199 18.44865997 +H 7.5209189 3.2061728 18.39236447 +H 5.5150455 2.90074315 16.97003902 +O 5.44344838 0.05325636 17.9894381 +C 4.43559886 1.93472407 16.82608161 +C 5.17321328 0.66027986 16.97816938 +H 3.73669071 2.20434959 17.62256385 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 580, +label = "C=CC=[Pt] + O=[Pt] <=> O[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11084e-14,'m^2/(molecule*s)'), n=1.69091, Ea=(84.5554,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01967, dn = +|- 0.0025094, dEa = +|- 0.0158041 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00475925 1.62746927 12.60779834 +Pt 2.85679493 1.65186908 12.63622746 +Pt 5.66306238 1.65137587 12.62976157 +Pt 1.41814925 4.08069261 12.56520979 +Pt 4.26603723 4.07672864 12.63489659 +Pt 7.06503714 4.14551639 12.55997131 +Pt 2.83018981 6.53419815 12.58747416 +Pt 5.59879201 6.5449544 12.70181366 +Pt 8.49925249 6.58468425 12.62838597 +Pt -0.04035892 -0.01450796 15.08088073 +Pt 2.752176 -0.04019471 14.95046761 +Pt 5.59691001 -0.11096628 14.89990519 +Pt 1.39509238 2.43673731 14.91405138 +Pt 4.15602685 2.33418675 15.07990065 +Pt 7.14639201 2.61336549 14.84762954 +Pt 2.83480996 4.83216059 14.87783296 +Pt 5.65111401 4.91551553 15.11975179 +Pt 8.5345954 4.92128316 14.87186397 +C 5.5254756 2.47773021 16.90763476 +C 4.15809804 2.41092389 17.26259752 +C 6.32972323 3.5786724 16.55179793 +H 6.31349851 1.30050522 16.86938765 +H 3.76256944 1.48171369 17.65773831 +H 3.64132641 3.31634408 17.57302125 +H 7.05408888 3.97873445 17.26255684 +O 6.83617047 0.26032718 16.51202709 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 581, +label = "NN[Pt] + N=[Pt] <=> NN=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.37074e-14,'m^2/(molecule*s)'), n=1.512, Ea=(89.6256,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00983, dn = +|- 0.0012606, dEa = +|- 0.00793926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *3 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00269039 1.64295046 12.6509635 +Pt 2.84264468 1.63039568 12.56550972 +Pt 5.70341812 1.65371172 12.61243884 +Pt 1.45663095 4.09253235 12.58323869 +Pt 4.26707987 4.08082674 12.65088259 +Pt 7.1077302 4.1198939 12.60078201 +Pt 2.81482631 6.57227615 12.69422317 +Pt 5.65062256 6.48960899 12.6249958 +Pt 8.53715174 6.57073766 12.59158637 +Pt 0.1261647 -0.01653239 14.97784649 +Pt 2.84983704 -0.04967786 14.86058436 +Pt 5.833417 0.11582947 15.14019977 +Pt 1.5254158 2.47472718 14.9245058 +Pt 4.21364436 2.43492067 14.89028725 +Pt 7.34241853 2.55158736 14.94349205 +Pt 2.93165315 4.94927541 14.96090782 +Pt 5.76747497 4.8472531 15.1703541 +Pt 8.68019832 5.01918626 14.87195567 +N 7.25155188 3.85149317 17.66272401 +N 6.48896067 3.41463849 16.62235102 +H 7.9839707 4.51164669 17.40119392 +H 6.70346173 4.13260042 18.47152123 +H 5.72386737 2.479315 16.87339127 +N 4.98485963 1.42651608 16.50358845 +H 4.28837804 0.98460163 17.10745417 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 582, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65785e-17,'m^2/(molecule*s)'), n=1.58956, Ea=(39.7008,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01511, dn = +|- 0.00193265, dEa = +|- 0.0121718 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02237504 1.64710198 12.63327292 +Pt 2.82096474 1.6227578 12.57022271 +Pt 5.67698541 1.63604178 12.61570083 +Pt 1.41480241 4.08165887 12.58348155 +Pt 4.25248897 4.08567051 12.6035134 +Pt 7.07020284 4.06784774 12.65317192 +Pt 2.83524212 6.53705817 12.59238478 +Pt 5.66599971 6.5075138 12.62671137 +Pt 8.49552499 6.53462228 12.58338999 +Pt 0.013978 0.00375918 14.91258009 +Pt 2.86246729 0.01741726 14.92117841 +Pt 5.66568008 -0.02077416 14.91868653 +Pt 1.45819832 2.45101769 14.92130742 +Pt 4.24271119 2.42760525 14.87670613 +Pt 7.13271275 2.41032973 15.10684659 +Pt 2.81958159 4.90380384 14.90728531 +Pt 5.66376391 4.94594145 14.98252986 +Pt 8.52650177 4.91066588 14.91358255 +O 5.56680223 4.51901902 17.08236158 +C 5.76860701 5.51832192 18.10668962 +C 5.35828335 4.94950726 19.45848964 +H 6.8149485 5.85146654 18.10357179 +H 5.14333903 6.37572213 17.83666382 +H 4.32353038 4.60241667 19.4267002 +H 5.99801917 4.11165704 19.74599195 +H 5.44335367 5.7230959 20.22574166 +O 8.20960422 2.52195077 17.87130141 +C 7.05269513 2.3974696 17.15418337 +H 6.48248363 1.57777179 17.60138642 +H 6.31165957 3.52605053 17.14852184 +H 8.77423448 3.19740338 17.45016733 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 583, +label = "CC(=O)[Pt] + O=C[Pt] <=> CC(=O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.53534e-18,'m^2/(molecule*s)'), n=2.18456, Ea=(184.004,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01339, dn = +|- 0.00171372, dEa = +|- 0.0107929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {5,D} {6,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00079014 1.63753427 12.61968857 +Pt 2.81450968 1.6443551 12.62481373 +Pt 5.67574866 1.64309701 12.61996504 +Pt 1.41275928 4.06805955 12.60744495 +Pt 4.24286253 4.08020211 12.59304963 +Pt 7.07735329 4.067473 12.60771857 +Pt 2.82437206 6.53334824 12.58418257 +Pt 5.66574422 6.53311424 12.58273667 +Pt 8.49128454 6.54507309 12.57688929 +Pt -0.00855534 -0.04095888 14.88967642 +Pt 2.82777776 -0.00578058 14.91721053 +Pt 5.65445632 -0.00277083 14.91222663 +Pt 1.38168576 2.43673404 15.06554724 +Pt 4.24499388 2.44944844 14.92719572 +Pt 7.09513709 2.452049 15.05448581 +Pt 2.82364208 4.89163052 14.91121112 +Pt 5.6562645 4.89615692 14.90503582 +Pt 8.49161854 4.92406258 14.88420285 +O 7.17483201 1.30711978 17.74887893 +C 7.19049414 3.70939096 18.00874552 +C 7.61598249 2.38826907 17.39038315 +H 6.11654352 3.83700237 17.85858989 +H 7.39500778 3.65456199 19.08231194 +H 7.73930343 4.54843787 17.5837021 +O 1.54025701 3.1527187 17.86032019 +C 0.95990442 2.27870701 17.22549473 +H 1.13230302 1.19435224 17.38682745 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 584, +label = "O=C[Pt] + C=[Pt] <=> O=C=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52777e-12,'m^2/(molecule*s)'), n=1.31087, Ea=(84.811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00876, dn = +|- 0.00112396, dEa = +|- 0.00707866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01419412 1.64524633 12.6335253 +Pt 2.83423791 1.63430873 12.58307467 +Pt 5.68603886 1.61769054 12.6735237 +Pt 1.41721074 4.0858492 12.59118822 +Pt 4.25341711 4.08310628 12.57923118 +Pt 7.07853832 4.06594212 12.61808494 +Pt 2.8244598 6.54522132 12.62300505 +Pt 5.67043678 6.53763632 12.57152861 +Pt 8.52504578 6.55409022 12.63731068 +Pt 0.03300217 -0.01067778 14.90212407 +Pt 2.80927616 0.00524066 14.91086478 +Pt 5.6490791 0.00694135 15.10739745 +Pt 1.44478362 2.45467164 14.9164621 +Pt 4.23914342 2.47281139 14.90284154 +Pt 7.11575807 2.48548413 15.12723462 +Pt 2.85322882 4.8907996 14.90253019 +Pt 5.6614221 4.92369417 14.91281762 +Pt 8.49040239 4.89767978 14.90776195 +O 7.52540445 3.17822758 17.94831542 +C 7.086071 2.45069352 17.11123786 +H 6.50402496 1.4757818 17.40188112 +C 5.69877977 -0.08117055 17.01981663 +H 4.83104829 0.20226577 17.61544143 +H 6.49931696 -0.60942557 17.53668556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 585, +label = "NC#[Pt] + N#[Pt] <=> C$[Pt] + NN=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74047e-06,'m^2/(molecule*s)'), n=-0.118998, Ea=(332.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03841, dn = +|- 0.00485651, dEa = +|- 0.0305862 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01086733 1.62929524 12.59681513 +Pt 2.83941048 1.6532826 12.62712183 +Pt 5.6186276 1.62446004 12.61007502 +Pt 1.35232516 4.09549573 12.66419673 +Pt 4.20255661 4.06499193 12.6099488 +Pt 7.05754288 4.08286874 12.61737361 +Pt 2.80998126 6.53251327 12.59135019 +Pt 5.64854927 6.53625649 12.59460505 +Pt 8.46965782 6.50797921 12.63606654 +Pt -0.0481439 -0.01499888 14.9152429 +Pt 2.7938783 0.02587835 14.91298331 +Pt 5.61056653 -0.0598368 14.91744473 +Pt 1.41909319 2.40617221 14.94750993 +Pt 4.18724154 2.4163828 15.2339908 +Pt 7.09332106 2.34521612 14.91406128 +Pt 2.74337084 4.89784558 14.92799886 +Pt 5.53790346 4.97413506 14.91390032 +Pt 8.45271619 4.80876475 15.16045753 +N 6.8378539 3.92944334 17.39913315 +C 5.80134111 3.34887056 15.9870523 +H 7.37005663 3.09376288 17.6570431 +H 6.24653749 4.24929721 18.17058446 +N 7.61488136 5.00835384 16.92283742 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 586, +label = "C#[Pt] + vacantX <=> C#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.06261e-08,'m^2/(molecule*s)'), n=1.03464, Ea=(64.9536,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00833, dn = +|- 0.00106925, dEa = +|- 0.00673412 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,T} +4 *3 X u0 p0 c0 +products: +1 *2 C u0 p0 c0 {2,S} {4,T} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {1,T} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00675675 1.65306046 12.61638414 +Pt 2.85177685 1.65266313 12.61627336 +Pt 5.67623059 1.65250456 12.6235466 +Pt 1.42847474 4.09981715 12.59600889 +Pt 4.26092361 4.0927907 12.62291903 +Pt 7.0914702 4.09275406 12.62367218 +Pt 2.83636484 6.5584385 12.60619643 +Pt 5.67578254 6.53737973 12.58896449 +Pt 8.51448223 6.55763894 12.60578599 +Pt 0.04882618 -0.00567107 14.92173613 +Pt 2.83387631 -0.00670555 14.92191521 +Pt 5.68877579 0.03590875 14.99167751 +Pt 1.44097796 2.47221882 14.92137496 +Pt 4.16622406 2.46800235 15.0393594 +Pt 7.20968058 2.4708837 15.04326856 +Pt 2.83390754 4.95849613 14.92734335 +Pt 5.68892115 4.93443668 14.97931287 +Pt 8.54385878 4.95888144 14.92847822 +C 5.6854812 2.4525797 16.20326849 +H 5.69041249 2.43034614 17.29554716 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 587, +label = "OO[Pt] + C=[Pt] <=> C#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.23272e-14,'m^2/(molecule*s)'), n=1.80397, Ea=(55.1326,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03184, dn = +|- 0.00403883, dEa = +|- 0.0254365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00954503 1.645118 12.62705328 +Pt 2.83713239 1.6354491 12.60358539 +Pt 5.66553997 1.63031175 12.6131202 +Pt 1.42546459 4.08817999 12.59581791 +Pt 4.25090013 4.07284856 12.61904475 +Pt 7.08460125 4.06546977 12.62426551 +Pt 2.82980229 6.53872846 12.61580738 +Pt 5.69072151 6.54985667 12.59921115 +Pt 8.50137139 6.53350714 12.60390263 +Pt 0.03697656 -0.02417799 14.91706617 +Pt 2.83355989 -0.01294914 14.98988701 +Pt 5.6992704 -0.07027729 14.98382937 +Pt 1.42340846 2.46184405 14.92445982 +Pt 4.21267347 2.50208043 14.98991069 +Pt 7.13533054 2.45749757 14.98435063 +Pt 2.84653726 4.90276437 14.93902481 +Pt 5.66813253 4.92209299 14.91991095 +Pt 8.51135201 4.88209132 14.9249216 +O 6.59665339 3.2674465 17.92484118 +O 6.68781346 2.10279526 17.07045063 +H 5.99894187 3.85954577 17.41494493 +C 4.46572733 0.9306915 16.27301237 +H 3.85610115 0.56897856 17.11558514 +H 5.48182534 1.50868791 16.83663312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 588, +label = "NC[Pt] + CO[Pt] <=> NC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.01718e-19,'m^2/(molecule*s)'), n=2.57256, Ea=(42.0944,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01826, dn = +|- 0.00233194, dEa = +|- 0.0146865 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00608962 1.64108161 12.58129646 +Pt 2.82632359 1.61281285 12.62249007 +Pt 5.65785875 1.63918804 12.59288611 +Pt 1.42102168 4.08505619 12.57055203 +Pt 4.26710671 4.10675951 12.63070384 +Pt 7.06082866 4.09583993 12.61942794 +Pt 2.82485498 6.53995141 12.5829278 +Pt 5.6663401 6.52833774 12.64004693 +Pt 8.4828863 6.54623359 12.60896363 +Pt -0.03934921 0.01952606 14.89743283 +Pt 2.82141743 0.04820522 14.97963706 +Pt 5.66647008 0.01155121 14.91410803 +Pt 1.38178061 2.48475491 14.91115694 +Pt 4.23266204 2.46794229 14.91225614 +Pt 7.06871658 2.44721266 14.92183729 +Pt 2.79172368 4.91363514 14.92185791 +Pt 5.61433714 4.88210719 15.10351674 +Pt 8.49444051 4.89548094 14.88670714 +N 4.53085126 4.92329112 17.91802186 +C 5.68729596 4.8517075 17.20876185 +H 6.32492783 4.0547814 17.59509061 +H 6.35873056 6.01955933 17.1450658 +H 4.24608973 4.18045766 18.54290887 +H 3.80193513 5.56436685 17.63268726 +O 7.05617368 7.05121024 17.11602851 +C 6.58139353 8.05814182 18.01870657 +H 7.18930902 8.95764935 17.89088066 +H 5.53159438 8.31307079 17.83186713 +H 6.69932792 7.6840759 19.04161334 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 589, +label = "CC[Pt] + O=CC=[Pt] <=> CC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05684e-12,'m^2/(molecule*s)'), n=1.50908, Ea=(119.539,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01022, dn = +|- 0.00131049, dEa = +|- 0.00825346 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00668375 1.62350934 12.58181057 +Pt 2.83581285 1.59415053 12.63211819 +Pt 5.66866129 1.62471028 12.58992714 +Pt 1.42676231 4.07037109 12.57013855 +Pt 4.27597105 4.09273813 12.62875895 +Pt 7.06791996 4.08279201 12.62662859 +Pt 2.83884579 6.5269216 12.5787064 +Pt 5.68876092 6.51704509 12.67480953 +Pt 8.48297498 6.53651378 12.62518085 +Pt -0.02002743 -0.01354534 14.90012386 +Pt 2.82847997 -0.02152462 15.11157946 +Pt 5.68868801 -0.02013823 14.90485122 +Pt 1.41495495 2.44872691 14.91362915 +Pt 4.26246786 2.44394155 14.89970206 +Pt 7.09576495 2.4207153 14.91428023 +Pt 2.82431014 4.88162115 14.90711721 +Pt 5.66605779 4.87093226 15.15312032 +Pt 8.52982668 4.86429728 14.8884965 +C 4.64858677 4.82673845 18.07961326 +C 5.85370375 4.91794557 17.17481399 +H 4.26020491 3.80232948 18.05393627 +H 3.84309463 5.50048105 17.78355217 +H 4.93130421 5.04166425 19.11712515 +H 6.69246806 4.29530676 17.5009644 +H 6.33953912 6.03991365 17.28716832 +O 2.72338286 1.60174866 18.65394146 +C 2.12075845 0.85806483 17.89200207 +C 2.88490427 -0.12554761 17.07450243 +H 1.02487778 0.90206487 17.75771403 +H 3.81969876 -0.46405924 17.52797494 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 590, +label = "O=C(O)[Pt] + O=C[Pt] <=> O=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.12222e-19,'m^2/(molecule*s)'), n=2.26931, Ea=(171.579,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02108, dn = +|- 0.00268744, dEa = +|- 0.0169254 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *2 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00655949 1.62799404 12.59053084 +Pt 2.8368893 1.6038847 12.63083046 +Pt 5.66969177 1.63740761 12.57873636 +Pt 1.39185581 4.07952738 12.62168462 +Pt 4.27076351 4.08066611 12.60683167 +Pt 7.07725614 4.09659848 12.62777343 +Pt 2.83854192 6.52491652 12.57626105 +Pt 5.67717965 6.53251976 12.61469988 +Pt 8.49141816 6.53962443 12.59854332 +Pt -0.01683818 0.00676809 14.89091804 +Pt 2.83168443 -0.06985525 15.0817044 +Pt 5.69204925 0.00870761 14.87242256 +Pt 1.44746725 2.39761773 14.93833861 +Pt 4.2500478 2.41110536 14.9294522 +Pt 7.07909547 2.43637054 14.90392385 +Pt 2.84230533 4.86702796 14.8995795 +Pt 5.60077997 4.89040546 15.02045448 +Pt 8.57200758 4.85728067 14.94611476 +O 4.69609718 6.26431063 17.54851495 +O 5.75067145 4.26667204 17.88541298 +C 5.63677033 5.28854748 17.23490447 +H 4.13237605 5.90638026 18.26170627 +O 8.2215861 5.46748084 16.96392058 +C 7.22859202 6.28284967 16.89918356 +H 7.12379278 7.00267188 17.72564782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 591, +label = "C=CC[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000111348,'m^2/(molecule*s)'), n=-0.390847, Ea=(138.512,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00809, dn = +|- 0.0010382, dEa = +|- 0.00653854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02385893 1.65758004 12.60492699 +Pt 2.79834412 1.66431114 12.59785393 +Pt 5.63181791 1.62895772 12.61636284 +Pt 1.40231189 4.06956776 12.66545614 +Pt 4.22133427 4.11292557 12.58658218 +Pt 7.06052902 4.12256586 12.57311919 +Pt 2.8210828 6.5802687 12.70095016 +Pt 5.62532827 6.5611837 12.58853355 +Pt 8.5266758 6.5508949 12.5976104 +Pt -0.06629761 0.02865044 14.99826196 +Pt 2.84907167 0.0082194 14.81766124 +Pt 5.61193779 0.07635794 15.19521684 +Pt 1.31950608 2.55396339 15.06887355 +Pt 4.17235986 2.52731325 14.89959473 +Pt 6.96106726 2.55149502 14.85605353 +Pt 2.77218372 4.95018871 14.9516804 +Pt 5.60368844 4.95299949 14.91798196 +Pt 8.42865027 4.96331735 14.93637467 +C 6.4990159 0.13368174 17.96794775 +C 7.3365372 1.2096546 18.38025882 +C 5.22863226 0.25286442 17.35045813 +H 6.87547331 -0.87686667 18.11721537 +H 7.95695191 0.99438259 19.25096027 +H 6.86974869 2.19474364 18.40886668 +H 4.56891752 -0.60282807 17.48108956 +H 4.73445587 1.21629764 17.45796883 +N 0.75037529 1.18165551 16.47575317 +H 1.55295155 0.7512971 16.95598203 +H -0.27743124 1.30791597 17.50310682 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 592, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7116e-08,'m^2/(molecule*s)'), n=0.502168, Ea=(149.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03513, dn = +|- 0.00444898, dEa = +|- 0.0280196 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00661833 1.64235784 12.64321128 +Pt 2.85596073 1.66347157 12.6322291 +Pt 5.66472125 1.63884463 12.6211705 +Pt 1.41540655 4.09192836 12.57948463 +Pt 4.26533442 4.08727986 12.63132008 +Pt 7.07006281 4.1174037 12.59748968 +Pt 2.84806006 6.5479285 12.60631474 +Pt 5.64504561 6.5565494 12.6668146 +Pt 8.51200865 6.57205098 12.62513915 +Pt 0.00848304 0.01701755 15.14244096 +Pt 2.83264521 0.02634568 14.939037 +Pt 5.6615491 -0.07271749 15.01147287 +Pt 1.42681446 2.46479485 14.92754033 +Pt 4.23063692 2.41429622 15.09077321 +Pt 7.06351853 2.543279 14.96560568 +Pt 2.82353723 4.84628179 14.88815258 +Pt 5.66604915 5.03648137 15.05275196 +Pt 8.50813667 4.90584431 14.90022399 +C 5.56169672 4.88042293 18.15440766 +C 5.58919439 4.26675792 16.9608461 +C 5.61294858 2.93942812 16.50003687 +H 5.58338408 5.95793951 18.24879264 +H 5.5207512 4.29141663 19.06656866 +N 6.78876682 0.8269746 17.56203228 +C 7.02154788 0.29695998 16.40223853 +H 7.58501778 1.0423319 18.16071488 +H 6.06822922 1.80245281 17.3363926 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 593, +label = "O=C=C[Pt] + O=C=C[Pt] <=> O=C=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.79341e-06,'m^2/(molecule*s)'), n=0.123737, Ea=(154.535,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02766, dn = +|- 0.00351546, dEa = +|- 0.0221403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {5,D} {7,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02387727 1.62077407 12.63271221 +Pt 2.78992919 1.62646951 12.58970737 +Pt 5.65194529 1.62844346 12.5955559 +Pt 1.39233018 4.07326546 12.63339518 +Pt 4.23238348 4.08182464 12.61327224 +Pt 7.05378538 4.07327278 12.63298259 +Pt 2.8204618 6.52832145 12.61315401 +Pt 5.61216356 6.5092782 12.66536775 +Pt 8.46628124 6.50666321 12.59001187 +Pt -0.03512241 -0.01765732 15.05342793 +Pt 2.80215722 -0.01619889 14.90508996 +Pt 5.58857101 -0.04942804 14.89771586 +Pt 1.43562179 2.45697178 15.0384997 +Pt 4.16697948 2.41210367 14.8978246 +Pt 6.9910039 2.40129315 14.96611165 +Pt 2.81638295 4.89552142 14.94251863 +Pt 5.62805308 4.88233571 15.05437456 +Pt 8.50678663 4.91918297 15.03890836 +O 8.1296303 5.13831279 17.91120589 +C 6.81050881 3.48404865 16.70873875 +C 7.79254871 4.54005425 16.92160822 +H 6.07954241 3.27327383 17.48596577 +O 9.9314752 2.03420516 17.91221004 +C 7.84074281 1.70666771 16.70885591 +C 9.24532468 2.03262186 16.92231475 +H 7.29399922 1.17531363 17.48466333 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 594, +label = "NN[Pt] + O[Pt] <=> NNO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31697e-17,'m^2/(molecule*s)'), n=1.76061, Ea=(59.9306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03675, dn = +|- 0.00464992, dEa = +|- 0.0292851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {4,S} +products: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00589525 1.65679719 12.60689341 +Pt 2.84407329 1.65177416 12.58250861 +Pt 5.67471676 1.66269275 12.60944648 +Pt 1.42219873 4.11486698 12.58954771 +Pt 4.25500938 4.11207982 12.60151481 +Pt 7.08278778 4.07618512 12.65046945 +Pt 2.83985559 6.56371392 12.60036427 +Pt 5.65439323 6.56734639 12.61961435 +Pt 8.48320332 6.54846165 12.57183803 +Pt 0.06138984 0.04177105 14.94370112 +Pt 2.871676 0.06183206 14.93919006 +Pt 5.64360665 0.03659122 14.88205011 +Pt 1.47886831 2.5265694 14.89682456 +Pt 4.24976967 2.5139866 14.92654089 +Pt 7.10318686 2.55398669 14.99263938 +Pt 2.85459017 4.95609744 14.93277976 +Pt 5.67813325 4.97274663 14.94641925 +Pt 8.53429421 4.98795663 14.93667447 +N 6.29951448 2.41696219 17.91782154 +N 7.31110498 2.16941908 17.07742753 +H 6.47474592 2.26144148 18.90511489 +H 5.39645615 2.12787896 17.55185826 +H 8.18152249 2.55503056 17.44358374 +O 7.97095716 0.52532546 17.25305845 +H 7.14006644 0.01591221 17.15129057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 595, +label = "C=CC=[Pt] + C$[Pt] <=> C#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14018e-14,'m^2/(molecule*s)'), n=1.87111, Ea=(123.315,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04452, dn = +|- 0.00561178, dEa = +|- 0.0353429 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02539299 1.62475478 12.63096888 +Pt 2.84904021 1.64611403 12.63579821 +Pt 5.64533928 1.64425396 12.63330515 +Pt 1.40852049 4.0836741 12.56405298 +Pt 4.24881758 4.06942733 12.65037422 +Pt 7.04856274 4.09955101 12.60613912 +Pt 2.82270909 6.54353938 12.61307913 +Pt 5.60212868 6.52366116 12.67516803 +Pt 8.47659866 6.55828996 12.58571836 +Pt -0.03143359 0.00033808 15.17468251 +Pt 2.75736557 -0.03141253 14.92723169 +Pt 5.59952176 -0.04769692 14.96528925 +Pt 1.39239994 2.46566563 14.89153693 +Pt 4.12677209 2.3598668 15.12033389 +Pt 7.13219344 2.56676933 14.97890242 +Pt 2.80491344 4.86853458 14.89040791 +Pt 5.63399729 4.94682102 15.10853638 +Pt 8.51827769 4.94895475 14.8573731 +C 5.32965351 2.64743607 17.02322172 +C 3.96441756 2.4956754 17.30140494 +C 6.21854905 3.65504563 16.61634884 +H 6.19792702 1.46165822 17.07067907 +H 3.617574 1.55398917 17.71677935 +H 3.35841369 3.3676814 17.5402475 +H 6.97327429 4.02132466 17.31177277 +C 6.90490658 0.86331496 16.11526143 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 596, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.86809e-14,'m^2/(molecule*s)'), n=1.68494, Ea=(103.981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01866, dn = +|- 0.00238159, dEa = +|- 0.0149992 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0024163 1.63082708 12.66564953 +Pt 2.84926596 1.63730021 12.58332279 +Pt 5.69035274 1.64378205 12.6116226 +Pt 1.43374413 4.08986541 12.58099432 +Pt 4.27219061 4.09183994 12.59077516 +Pt 7.10376446 4.06404827 12.6346834 +Pt 2.86083041 6.54495675 12.61000259 +Pt 5.66380082 6.55564817 12.6290832 +Pt 8.50736245 6.53710955 12.57204788 +Pt 0.10357925 -0.01883313 15.00870869 +Pt 2.92358109 0.01934773 14.92121946 +Pt 5.69865315 0.00926903 14.88453114 +Pt 1.49520088 2.4849364 14.89947333 +Pt 4.28796973 2.46693712 14.91218784 +Pt 7.12939621 2.52825539 15.08265356 +Pt 2.87970469 4.901701 14.91056464 +Pt 5.72765908 4.91471776 14.91429155 +Pt 8.57101729 4.94694552 14.92479801 +C 7.08697576 2.44574404 17.091471 +H 7.65905602 3.2261332 17.60023257 +H 6.09990691 2.29628099 17.53592994 +H 7.78537536 1.26783005 17.19643799 +N -0.03184881 0.17221027 17.07529254 +H -0.51042186 -0.61311022 17.51781035 +H 0.88536898 0.27692537 17.51089966 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 597, +label = "O=CC=[Pt] + ON[Pt] <=> O=CC[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54051e-13,'m^2/(molecule*s)'), n=1.53186, Ea=(63.2841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02173, dn = +|- 0.00276985, dEa = +|- 0.0174444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03668995 1.61204479 12.6450819 +Pt 2.81118125 1.61215911 12.57243884 +Pt 5.65223627 1.60945517 12.60537579 +Pt 1.41591961 4.06907556 12.56637256 +Pt 4.25621189 4.0744957 12.6239445 +Pt 7.06518665 4.0547232 12.61202666 +Pt 2.85135594 6.53263505 12.64989213 +Pt 5.63048172 6.51505187 12.65714293 +Pt 8.4798633 6.51159793 12.56535802 +Pt -0.00298574 -0.06028182 15.09673497 +Pt 2.84201628 -0.05244673 14.90426075 +Pt 5.60281581 -0.0909858 14.8964042 +Pt 1.39133059 2.40842592 14.89435247 +Pt 4.17326135 2.37445259 14.89989809 +Pt 6.99044534 2.37731533 15.02330385 +Pt 2.78326893 4.82615645 14.91638282 +Pt 5.65162902 4.83035277 14.98704474 +Pt 8.49340195 4.84380195 14.89065929 +O 5.88904359 4.69257347 17.17566504 +C 6.08480789 3.53247465 17.67172549 +C 6.57201037 2.37265945 17.02505291 +H 5.85805115 3.44661292 18.74512314 +H 6.10340373 1.46642201 17.42730076 +O 0.31982462 1.23513696 17.69507475 +N 0.13646856 0.07401545 17.09325956 +H 0.74716587 -0.62300512 17.53510314 +H -0.63796706 1.92451929 17.4178685 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 598, +label = "OC#[Pt] + N=[Pt] <=> N[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47582e-09,'m^2/(molecule*s)'), n=1.00655, Ea=(95.4673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06296, dn = +|- 0.00786634, dEa = +|- 0.049542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *6 X u0 p0 c0 {4,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02767851 1.63086761 12.60324587 +Pt 2.84266046 1.66583197 12.6927594 +Pt 5.63625859 1.62579216 12.5832356 +Pt 1.4302023 4.05045212 12.66480912 +Pt 4.25197493 4.05816648 12.64480145 +Pt 7.08544438 4.12391713 12.55473541 +Pt 2.8606249 6.5258048 12.66906898 +Pt 5.65826522 6.55032756 12.60013186 +Pt 8.52318865 6.54182688 12.5850026 +Pt 0.01459216 -0.0223205 15.03327533 +Pt 2.86076392 -0.0268879 14.88480799 +Pt 5.66622684 -0.03241604 15.01898825 +Pt 1.36385951 2.45248337 15.19130895 +Pt 4.25282519 2.43906203 15.26577398 +Pt 7.04316413 2.53617741 14.77661981 +Pt 2.83521323 4.84977643 14.96560903 +Pt 5.65641674 4.93952025 14.9148742 +Pt 8.49898933 4.93156367 14.92220228 +O 6.38715853 1.60738953 17.38465692 +C 5.89370664 1.63469787 16.18134379 +H 7.4369551 1.48262486 17.27886305 +N 8.954783 1.221792 16.60144536 +H 9.70901849 0.82029395 17.17048721 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 599, +label = "CCO[Pt] + NN[Pt] <=> CCONN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09093e-17,'m^2/(molecule*s)'), n=1.81948, Ea=(54.3967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02312, dn = +|- 0.00294426, dEa = +|- 0.0185429 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01410125 1.64635771 12.65040544 +Pt 2.83105647 1.62478239 12.57585069 +Pt 5.68495776 1.63540111 12.61814702 +Pt 1.43649191 4.07800673 12.58963734 +Pt 4.26650854 4.08742342 12.60513619 +Pt 7.08952668 4.08053964 12.61216368 +Pt 2.84631682 6.53383511 12.59984438 +Pt 5.67414395 6.52050006 12.61524126 +Pt 8.50552385 6.54215025 12.57981484 +Pt 0.04850755 -0.02345522 14.93527247 +Pt 2.88350943 0.00387194 14.9329351 +Pt 5.69446 -0.0270724 14.92610822 +Pt 1.49027929 2.44691881 14.94074582 +Pt 4.25196504 2.42816454 14.89107949 +Pt 7.15764525 2.42565028 15.0050312 +Pt 2.86759864 4.90011292 14.93471908 +Pt 5.70269135 4.92224124 14.95965967 +Pt 8.56929995 4.92438556 14.89112517 +O 5.96088896 4.22107674 17.27946082 +C 6.53946962 5.06859311 18.2765645 +C 5.5853178 6.2175105 18.59259878 +H 6.69905753 4.47358548 19.19192021 +H 7.50848049 5.46249339 17.93402175 +H 5.43997427 6.84854563 17.71428573 +H 4.61447368 5.83534139 18.91535732 +H 6.01249809 6.82422114 19.39659222 +N 6.58631413 1.77564522 17.90308594 +N 6.99977341 2.75386658 17.08174681 +H 6.55930178 2.00719402 18.89243973 +H 5.77318256 1.2863972 17.5374653 +H 7.8465638 3.18994392 17.45195703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 600, +label = "CC[Pt] + O=C[Pt] <=> CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.38283e-18,'m^2/(molecule*s)'), n=2.01186, Ea=(185.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00125, dn = +|- 0.000161126, dEa = +|- 0.00101477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00488418 1.59054815 12.67262341 +Pt 2.81757988 1.63399318 12.59152604 +Pt 5.6518339 1.63176613 12.58772061 +Pt 1.40423731 4.08253597 12.58523674 +Pt 4.23046134 4.08694018 12.58377754 +Pt 7.07785542 4.08095656 12.56892231 +Pt 2.84492641 6.55117298 12.65695553 +Pt 5.6293239 6.55317578 12.6415092 +Pt 8.48223752 6.53505196 12.57787267 +Pt -0.01450562 0.02744015 15.3280827 +Pt 2.83086285 0.00590014 14.90776047 +Pt 5.61489139 -0.00550361 14.90874078 +Pt 1.41751815 2.47911259 14.92163265 +Pt 4.22069017 2.45399624 14.91767908 +Pt 7.04202838 2.47650778 14.88877962 +Pt 2.80045115 4.90040698 14.91453149 +Pt 5.65813748 4.87622492 14.86305641 +Pt 8.4761452 4.90962697 14.91778447 +C 3.84536084 5.83907261 18.57794974 +C 4.78759234 6.5411324 17.61838603 +H 4.4627924 5.18953177 19.20940156 +H 3.13443766 5.20245526 18.04819918 +H 3.29800311 6.51613613 19.23534884 +H 5.28855806 5.79000591 17.00163723 +H 5.53654995 7.187943 18.06341891 +O -0.17829141 1.77886785 17.72437757 +C -0.6195645 0.76425886 17.22261897 +H -1.63842705 0.39372815 17.42379111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 601, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46568e-16,'m^2/(molecule*s)'), n=1.23811, Ea=(73.3655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02105, dn = +|- 0.00268441, dEa = +|- 0.0169064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02483392 1.61334644 12.67359642 +Pt 2.82484114 1.62562936 12.58211124 +Pt 5.67785867 1.63714025 12.63775604 +Pt 1.40991484 4.07745432 12.57733517 +Pt 4.24465105 4.07866269 12.59129535 +Pt 7.07578851 4.0525412 12.62315638 +Pt 2.84530123 6.5423783 12.63692603 +Pt 5.63129478 6.54328012 12.63792879 +Pt 8.48818811 6.53340434 12.57010721 +Pt 0.00162333 -0.03832291 15.14883913 +Pt 2.84248785 -0.02115974 14.90871765 +Pt 5.62723717 -0.03147651 14.90782075 +Pt 1.40924516 2.44572709 14.89960136 +Pt 4.21625273 2.43033186 14.91042356 +Pt 7.0345176 2.43532902 15.17547782 +Pt 2.80736279 4.86388963 14.90326524 +Pt 5.66578677 4.86336054 14.90987738 +Pt 8.48925469 4.89521875 14.90179616 +O 7.92832042 3.3830879 17.81661688 +C 5.90836929 2.18199785 18.06886222 +C 7.17003432 2.36967233 17.25347123 +H 5.24978304 3.04414791 17.93755703 +H 6.17236227 2.10481874 19.1304754 +H 5.37122551 1.28594758 17.75953828 +H 7.77605533 1.36664145 17.29286579 +H 8.66664853 3.59539785 17.21071654 +C -0.62310245 -0.89418073 18.04296937 +C 0.09419942 0.00239957 17.08634896 +H -0.67384723 -0.44785439 19.04231231 +H -1.61849831 -1.17990838 17.70265216 +H -0.02757022 -1.81529476 18.12720304 +H 0.97517725 0.50172313 17.50077616 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 602, +label = "O=CC=[Pt] + vacantX <=> [Pt] + O=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.86095e-07,'m^2/(molecule*s)'), n=0.731382, Ea=(73.8945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0567, dn = +|- 0.0071049, dEa = +|- 0.0447465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 *3 X u0 p0 c0 {3,D} +products: +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {3,T} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00123192 1.64212987 12.61766897 +Pt 2.84375564 1.64100262 12.56597218 +Pt 5.68407231 1.63941933 12.61751593 +Pt 1.41545036 4.10558171 12.62566983 +Pt 4.26414173 4.10192939 12.61578409 +Pt 7.08582214 4.08652257 12.60700368 +Pt 2.84463676 6.54800008 12.5994857 +Pt 5.66873249 6.53519233 12.6169002 +Pt 8.51162943 6.52546654 12.63307854 +Pt 0.01995818 0.01959454 14.94009771 +Pt 2.84480569 0.06030564 14.91960198 +Pt 5.69220834 0.02880772 14.93524742 +Pt 1.46613747 2.44143832 14.90995761 +Pt 4.24116481 2.44970778 14.9154898 +Pt 7.10097297 2.43633868 15.04833597 +Pt 2.86602313 4.92240075 14.92423313 +Pt 5.66161729 4.94368099 15.01945178 +Pt 8.54614575 4.95275251 15.03816276 +O 5.87766511 3.15917029 18.19262852 +C 6.48898023 4.07739669 17.68395507 +C 7.01124828 4.03120927 16.26584635 +H 6.69925101 5.02668652 18.21334348 +H 8.28081835 4.59878068 16.63883626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 603, +label = "O=CC[Pt] + ON=[Pt] <=> O=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.09546e-15,'m^2/(molecule*s)'), n=2.57144, Ea=(137.254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01004, dn = +|- 0.00128697, dEa = +|- 0.0081053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00012142 1.62992746 12.56661378 +Pt 2.82855331 1.62318807 12.58073085 +Pt 5.66193868 1.62869589 12.5786504 +Pt 1.44769249 4.09178728 12.64680493 +Pt 4.2527392 4.0928753 12.67353022 +Pt 7.0587607 4.08795318 12.62459929 +Pt 2.82764768 6.51300359 12.62727056 +Pt 5.65883534 6.50910189 12.62364176 +Pt 8.4925479 6.52769377 12.59172887 +Pt -0.00039301 0.01226443 14.89388177 +Pt 2.83194769 -0.01720013 14.91023104 +Pt 5.64495381 -0.01464963 14.92671982 +Pt 1.40203451 2.40539803 14.91046126 +Pt 4.24091035 2.38307957 14.90309117 +Pt 7.0838297 2.40059974 14.90814024 +Pt 2.83281319 4.8838185 15.10036518 +Pt 5.67343505 4.85404462 15.10962946 +Pt 8.48243699 4.87646262 14.90722941 +O 6.70362182 5.73624019 18.9220531 +C 5.57048514 4.79162758 17.09278646 +C 6.01588107 5.93520577 17.9302016 +H 5.79190456 3.82007096 17.5484869 +H 4.13746875 4.76447123 17.32453933 +H 5.70985839 6.95185351 17.62310979 +O 2.52781611 5.94621098 17.7768032 +N 2.97747676 4.85863604 17.08568245 +H 2.01937678 6.5193659 17.14298457 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 604, +label = "[Pt]C=CC=[Pt] + C=C=C=[Pt] <=> [Pt]C=CC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01911e-05,'m^2/(molecule*s)'), n=-0.26467, Ea=(224.516,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04324, dn = +|- 0.00545435, dEa = +|- 0.0343514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01269682 1.62585906 12.61864258 +Pt 2.83386475 1.61919381 12.59572054 +Pt 5.67768824 1.62626549 12.62099633 +Pt 1.39062048 4.10732055 12.62561467 +Pt 4.2708831 4.09921921 12.62834673 +Pt 7.08096954 4.06348968 12.63466847 +Pt 2.82887135 6.52882253 12.58653819 +Pt 5.67634771 6.522702 12.61507079 +Pt 8.4729452 6.5304359 12.62481241 +Pt 0.0155146 -0.08698119 14.89006285 +Pt 2.82652999 0.13430668 15.00140783 +Pt 5.64407995 -0.08026717 14.90138274 +Pt 1.41796328 2.47619965 14.89288407 +Pt 4.25446194 2.46754724 14.91088382 +Pt 7.08266724 2.2555062 15.08033019 +Pt 2.84179592 4.87955938 14.93650926 +Pt 5.69843865 4.83563976 15.04766104 +Pt 8.4919653 4.85473087 15.05734358 +C 7.08563907 3.73580155 17.52710186 +C 7.10483371 4.77256585 16.52473702 +C 7.07372457 2.45789206 17.05275558 +H 7.07538956 3.98699701 18.58685992 +H 7.05038923 1.58745755 17.70361283 +H 7.08944577 6.00119414 17.06032301 +C 1.74878947 1.10621844 19.10748515 +C 2.21139665 0.50218828 18.02628314 +C 2.63606824 -0.07238841 16.95797287 +H 2.40430506 1.60684326 19.81284101 +H 0.68352497 1.12825658 19.3218064 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 605, +label = "ON[Pt] + N#[Pt] <=> ON=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.06762e-14,'m^2/(molecule*s)'), n=1.57399, Ea=(99.6962,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00998, dn = +|- 0.00127893, dEa = +|- 0.00805468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05773917 1.67059769 12.67547899 +Pt 2.77764107 1.59935439 12.60205717 +Pt 5.66242681 1.66608983 12.60799471 +Pt 1.40559732 4.10074297 12.59897864 +Pt 4.24538291 4.11270587 12.60135365 +Pt 7.07227438 4.10785143 12.60979991 +Pt 2.82108197 6.56133759 12.58868356 +Pt 5.64723021 6.53104604 12.66752032 +Pt 8.47565583 6.57122651 12.60254835 +Pt -0.01706478 0.04056721 14.93834849 +Pt 2.82675868 0.14751614 15.12447826 +Pt 5.6911924 0.07365592 14.90578002 +Pt 1.42915468 2.49425711 14.94294554 +Pt 4.16714891 2.46063997 14.84563802 +Pt 7.13089297 2.49288958 15.1200905 +Pt 2.82686283 4.95173341 14.91181118 +Pt 5.56594055 4.86909665 15.04133447 +Pt 8.61650785 4.94731057 14.9074265 +O 5.65128292 3.10064343 17.6947517 +N 6.40799706 3.61998609 16.67451717 +H 6.97974521 4.8296841 16.85901959 +H 5.05917277 2.42064437 17.29946207 +N 7.18162537 5.73884592 16.02901148 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 606, +label = "N=C=[Pt] + vacantX <=> N=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1024e-06,'m^2/(molecule*s)'), n=-0.0026633, Ea=(0.533877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00103, dn = +|- 0.000132255, dEa = +|- 0.000832937 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *2 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 *3 X u0 p0 c0 +products: +1 N u0 p1 c0 {2,D} {3,S} +2 *2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01897171 1.63906142 12.6256235 +Pt 2.83177792 1.63337912 12.598345 +Pt 5.66418641 1.6385406 12.61478097 +Pt 1.41603425 4.08195904 12.5918189 +Pt 4.25380604 4.083679 12.61571516 +Pt 7.07496155 4.08365061 12.61750217 +Pt 2.83166916 6.53693062 12.59546409 +Pt 5.6584243 6.52093706 12.62011701 +Pt 8.49123229 6.53827984 12.5920529 +Pt 0.00126453 -0.00682335 14.93232883 +Pt 2.83256619 -0.00725543 14.92877443 +Pt 5.6620409 -0.02418826 14.91947997 +Pt 1.41713661 2.44777718 14.92722703 +Pt 4.20405343 2.42165633 14.96184351 +Pt 7.10118043 2.42894941 15.04080221 +Pt 2.81579294 4.90733371 14.92034828 +Pt 5.65944533 4.9250454 15.0375263 +Pt 8.52547222 4.91642571 14.91467377 +N 5.7840614 3.24198485 17.59658107 +C 5.90330028 3.37714349 16.37366358 +H 5.27268008 3.87587129 18.20242592 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 607, +label = "CCC(=O)[Pt] + [Pt]C=N <=> CCC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.14415e-10,'m^2/(molecule*s)'), n=0.16011, Ea=(163.946,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01291, dn = +|- 0.00165324, dEa = +|- 0.0104121 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 N u0 p1 c0 {12,D} {14,S} +12 *2 C u0 p0 c0 {11,D} {13,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01390553 1.59477848 12.62857273 +Pt 2.84051099 1.62443265 12.57754824 +Pt 5.68061074 1.62365946 12.58221772 +Pt 1.4241739 4.07260733 12.58969371 +Pt 4.27249317 4.07981332 12.62031605 +Pt 7.04736787 4.09864867 12.67286152 +Pt 2.85067175 6.52191437 12.60332372 +Pt 5.66697821 6.51373057 12.62924758 +Pt 8.50464045 6.52082452 12.57253127 +Pt 0.03053131 0.04592837 14.99225651 +Pt 2.8853154 -0.02766875 14.87815476 +Pt 5.67387754 -0.03521555 14.89382014 +Pt 1.46544356 2.43445222 14.93207544 +Pt 4.28243993 2.37016195 14.90225184 +Pt 7.12163656 2.4100017 14.92053111 +Pt 2.85161729 4.82624338 14.91646181 +Pt 5.71774549 4.81629464 15.18245294 +Pt 8.55358803 4.87186371 14.92045208 +O 5.91694966 3.55770725 17.93304318 +C 6.83567713 5.79045598 18.07998004 +C 6.4263758 6.09419009 19.52933384 +C 5.98765033 4.67889707 17.4870421 +H 6.76564409 6.68582126 17.4611719 +H 7.86654899 5.42003462 18.03852867 +H 6.49141765 5.20217609 20.15326695 +H 7.0900714 6.85791387 19.93835773 +H 5.40580977 6.48012688 19.57239829 +N 4.20584778 6.64961465 16.92720036 +C 4.38276833 5.31895894 16.7757295 +H 3.72326289 4.61660601 17.29658298 +H 3.35546263 6.89584464 17.4358832 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 608, +label = "OO[Pt] + O[Pt] <=> O=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.97294e-19,'m^2/(molecule*s)'), n=2.08814, Ea=(6.18046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06856, dn = +|- 0.00854397, dEa = +|- 0.0538097 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01757424 1.59872295 12.61222056 +Pt 2.82628699 1.622236 12.55932061 +Pt 5.66899109 1.59722689 12.61034014 +Pt 1.38467875 4.07328566 12.65875487 +Pt 4.26793405 4.07469909 12.65761378 +Pt 7.07394237 4.04665258 12.60618151 +Pt 2.82657539 6.49352861 12.59601158 +Pt 5.65742388 6.50136836 12.58503444 +Pt 8.48846585 6.4994056 12.58592041 +Pt -0.00155168 -0.12808842 14.91669248 +Pt 2.82109194 -0.01920655 14.85858532 +Pt 5.64214145 -0.12917034 14.91579484 +Pt 1.42861175 2.33768192 14.92441914 +Pt 4.21443336 2.34050699 14.92448715 +Pt 7.06643128 2.25285289 14.95468637 +Pt 2.82220923 4.80094351 14.95466098 +Pt 5.61278056 4.77638082 14.98404824 +Pt 8.52671185 4.77239563 14.98906374 +O 8.08503752 2.26822137 17.9426173 +O 6.92337157 2.65768992 17.12101305 +H 7.6882912 1.52153165 18.42664563 +O 7.07203447 4.98701999 16.44785041 +H 7.04223527 3.76422989 16.98284683 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 609, +label = "C[Pt] + NN=[Pt] <=> C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42479e-13,'m^2/(molecule*s)'), n=1.50334, Ea=(158.605,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00955, dn = +|- 0.00122483, dEa = +|- 0.00771398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02414068 1.63581666 12.67538959 +Pt 2.82701718 1.6444979 12.57909823 +Pt 5.66960825 1.65160607 12.62380987 +Pt 1.40802837 4.09710735 12.57970956 +Pt 4.24442783 4.09989337 12.59005828 +Pt 7.0754933 4.06780957 12.63178628 +Pt 2.84288875 6.55898616 12.62941924 +Pt 5.64326929 6.56176587 12.62641833 +Pt 8.48854361 6.54371863 12.56833395 +Pt -0.01483439 0.0447773 15.07450337 +Pt 2.84197244 0.03272825 14.91644965 +Pt 5.61802235 0.01449777 14.89959479 +Pt 1.44504137 2.50015788 14.90199733 +Pt 4.22453927 2.47731684 14.91129009 +Pt 7.07985383 2.52079284 15.11241446 +Pt 2.81837648 4.91634624 14.90826315 +Pt 5.65609939 4.93158401 14.90762164 +Pt 8.50012894 4.95837188 14.91736209 +C 7.09507847 2.43839426 17.05919031 +H 6.15810892 2.25214688 17.58833327 +H 7.83627494 3.02598267 17.60575873 +H 7.69585655 0.99009645 17.34522254 +N 1.01577232 0.17023809 17.80625343 +N -0.13517028 0.11603106 17.10986353 +H 1.04983175 0.792248 18.60591819 +H 1.88198823 0.05835216 17.27232188 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 610, +label = "CN=N[Pt] + vacantX <=> CN=[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58163e-13,'m^2/(molecule*s)'), n=1.39926, Ea=(177.398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03752, dn = +|- 0.00474528, dEa = +|- 0.0298856 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {4,S} +3 *1 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 {3,S} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 N u0 p1 c0 {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {3,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01536366 1.63881202 12.61102714 +Pt 2.836037 1.67003462 12.59001369 +Pt 5.63920972 1.6259468 12.59867825 +Pt 1.36559328 4.10720042 12.66555561 +Pt 4.2472553 4.10260426 12.64979835 +Pt 7.06558446 4.08017055 12.61466322 +Pt 2.81429301 6.537439 12.58505391 +Pt 5.6454591 6.52736153 12.60456421 +Pt 8.47489501 6.51369419 12.61491115 +Pt -0.02382838 -0.00753171 14.90707639 +Pt 2.82963571 0.06409977 14.87575528 +Pt 5.63210028 -0.07609844 14.91363222 +Pt 1.45019617 2.41215325 14.9583582 +Pt 4.22719755 2.40721169 15.05098203 +Pt 7.12083225 2.32933752 14.9300973 +Pt 2.78722505 4.89307442 14.92351095 +Pt 5.57780755 4.98874028 15.00290486 +Pt 8.52388635 4.78521116 15.13584974 +N 7.02986729 4.8126293 16.46488731 +N 5.93472558 3.27433678 16.15923964 +C 6.96418094 5.32554743 17.8227233 +H 5.94687791 5.21499354 18.20593726 +H 7.65626581 4.75338819 18.44894472 +H 7.24819289 6.38303958 17.84076902 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 611, +label = "C=C(O)[Pt] + C=C(O)[Pt] <=> C=C(O)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.40011e-19,'m^2/(molecule*s)'), n=1.82471, Ea=(47.8452,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05892, dn = +|- 0.00737575, dEa = +|- 0.0464523 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00695869 1.66696364 12.65338507 +Pt 2.8367345 1.62286465 12.55312318 +Pt 5.71916565 1.64596255 12.62818022 +Pt 1.45121573 4.09059864 12.56906768 +Pt 4.28739827 4.10744512 12.58699583 +Pt 7.10243526 4.05429238 12.686047 +Pt 2.84674461 6.56300629 12.61465108 +Pt 5.71250783 6.49129655 12.62180357 +Pt 8.55026287 6.56821398 12.61210411 +Pt 0.11169251 -0.00276096 14.85438577 +Pt 2.88726252 0.0386645 14.92816891 +Pt 5.70051734 0.01381334 15.06576027 +Pt 1.51954586 2.4795788 14.90348355 +Pt 4.25925128 2.46789812 14.80119789 +Pt 7.20973534 2.49228409 15.31116028 +Pt 2.88821805 4.92199685 14.89919407 +Pt 5.7024531 4.95869614 15.09060065 +Pt 8.60031704 4.96281322 14.855896 +O 7.96305604 3.92908103 17.73752698 +C 5.64713236 4.29641528 17.15143348 +C 6.87138285 3.56616109 17.02819509 +H 4.73079515 3.7126742 17.19564752 +H 5.66354786 5.12527004 17.86685439 +H 7.72358409 4.63342733 18.36723931 +O 8.01892235 1.04231867 17.72913538 +C 5.71534856 0.6069901 17.13613326 +C 6.9243806 1.36937447 17.00789568 +H 4.78939836 1.16925374 17.23132429 +H 5.77093622 -0.24195636 17.8257214 +H 7.7872716 0.34783641 18.3724492 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 612, +label = "CC[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.89335e-19,'m^2/(molecule*s)'), n=2.61963, Ea=(169.337,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02111, dn = +|- 0.00269118, dEa = +|- 0.016949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00896245 1.62329146 12.60658661 +Pt 2.82291842 1.63566545 12.57578412 +Pt 5.65856023 1.63251953 12.59371131 +Pt 1.40169938 4.08660247 12.57526155 +Pt 4.2565468 4.09778406 12.6291738 +Pt 7.0440516 4.0984941 12.64237039 +Pt 2.83443858 6.54507952 12.61492308 +Pt 5.64095579 6.52721902 12.64775912 +Pt 8.48625296 6.53558991 12.58628762 +Pt -0.04418661 0.02633229 15.05163584 +Pt 2.81591799 0.01233601 14.89107154 +Pt 5.6309322 -0.00410324 14.9172063 +Pt 1.39561553 2.45340539 14.90933138 +Pt 4.21565644 2.43397159 14.89820468 +Pt 7.06709756 2.4325675 14.92529615 +Pt 2.78673289 4.89493079 14.89560706 +Pt 5.6381288 4.89992762 15.14149322 +Pt 8.48728865 4.89920837 14.91556304 +C 4.8643797 4.10558287 18.00343125 +C 5.65392794 4.9962056 17.09651411 +H 5.34368576 3.11676985 18.00763423 +H 3.8356782 3.96313213 17.67192059 +H 4.87031756 4.4859605 19.03022005 +H 6.56900714 5.41569766 17.52356041 +H 4.92976794 6.31656782 17.18659008 +O -1.13478021 -0.39270556 17.94157879 +O 0.73440103 0.94376588 17.92423638 +C 0.11294335 -0.0159334 17.5037593 +H -1.45849942 0.32371668 18.51754911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 613, +label = "NO[Pt] + O[Pt] <=> O=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44983e-13,'m^2/(molecule*s)'), n=1.13927, Ea=(21.7551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06299, dn = +|- 0.00787055, dEa = +|- 0.0495685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00742234 1.61037958 12.60240348 +Pt 2.80750802 1.6393918 12.65703637 +Pt 5.66146821 1.6204376 12.59649582 +Pt 1.41548904 4.05514795 12.60584306 +Pt 4.26235106 4.06786101 12.58567333 +Pt 7.08779362 4.09705524 12.55715467 +Pt 2.83431685 6.51760013 12.58769792 +Pt 5.66117843 6.54642528 12.64686493 +Pt 8.53996984 6.5638122 12.63993695 +Pt 0.07589143 -0.18013889 14.93118097 +Pt 2.89032462 -0.07857737 14.9499283 +Pt 5.67598146 -0.07754647 15.03957329 +Pt 1.41796215 2.33946142 15.0305616 +Pt 4.26822216 2.38781042 14.94447766 +Pt 7.0705587 2.50460245 14.83014404 +Pt 2.84375573 4.77160808 14.88117931 +Pt 5.68835312 4.82462517 14.93301651 +Pt 8.50886229 4.86631431 14.90559876 +O 8.01511734 2.20454224 17.39102663 +N 9.39410602 2.31034254 17.10625541 +H 9.70059559 3.19291433 17.51601726 +H 9.89325782 1.53919009 17.55560463 +O 7.22004661 0.09669654 16.46864664 +H 7.61034724 1.16700925 16.97871478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 614, +label = "CCC(=O)[Pt] + O[Pt] <=> O=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3317e-16,'m^2/(molecule*s)'), n=1.63387, Ea=(135.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10274, dn = +|- 0.0125998, dEa = +|- 0.079353 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {7,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {4,D} {5,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 *4 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00133264 1.66200097 12.59526152 +Pt 2.81296166 1.65985063 12.59854696 +Pt 5.65198586 1.6437124 12.57898961 +Pt 1.40460507 4.0622643 12.64341715 +Pt 4.25882684 4.11283919 12.64489916 +Pt 7.0449384 4.11241309 12.64755461 +Pt 2.81030249 6.53466336 12.56757152 +Pt 5.65266027 6.51880899 12.6175704 +Pt 8.49225454 6.53410339 12.56951516 +Pt -0.06960731 0.03286314 14.82937138 +Pt 2.85409457 0.02829004 14.84024344 +Pt 5.63909811 0.02512975 14.91514081 +Pt 1.3874327 2.48018222 15.05399685 +Pt 4.23343415 2.45821743 14.90722817 +Pt 7.04474791 2.46266696 14.90975479 +Pt 2.78985092 4.94543497 14.92181942 +Pt 5.63436229 4.92511763 15.17742516 +Pt 8.48638961 4.94794143 14.92848708 +O 5.64689043 4.15892467 18.06806394 +C 5.54126115 7.17186189 17.9000155 +C 5.47501419 7.06073283 19.3668487 +C 5.61843688 4.79380105 17.08960127 +H 4.6361934 7.25775436 17.31524933 +H 6.48173791 7.30923025 17.38867642 +H 6.40539737 6.69868726 19.80511143 +H 5.29270745 8.06671797 19.77780694 +H 4.6388281 6.43942619 19.69651381 +O 9.88848304 2.22560856 17.11037727 +H 9.02054585 2.5597198 17.39725177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 615, +label = "[Pt]=CCC=[Pt] + CC(=O)[Pt] <=> [Pt]=CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40569e-14,'m^2/(molecule*s)'), n=1.38239, Ea=(264.165,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02088, dn = +|- 0.00266297, dEa = +|- 0.0167713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *4 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01644382 1.63448405 12.6562451 +Pt 2.87042771 1.64975961 12.64611102 +Pt 5.70202907 1.62486836 12.67594583 +Pt 1.38320451 4.0511845 12.67034199 +Pt 4.24344682 4.05708582 12.57687272 +Pt 7.10232729 4.02618475 12.62566977 +Pt 2.83772938 6.51264359 12.55978628 +Pt 5.69218522 6.55079043 12.53500524 +Pt 8.51281338 6.46742601 12.62179109 +Pt 0.04386391 -0.10365262 14.83599364 +Pt 2.8744476 -0.00321417 14.88630108 +Pt 5.66974033 -0.10839439 14.88503422 +Pt 1.51406038 2.40492837 14.94971216 +Pt 4.34450747 2.48100764 15.06973522 +Pt 7.18672265 2.09697768 15.66109176 +Pt 2.83408571 4.87588812 14.89379143 +Pt 5.66262045 4.91014152 14.7566954 +Pt 8.40539886 4.91447555 15.18024095 +C 5.99800246 3.88476068 17.36277966 +C 7.28032638 3.98296285 16.5077715 +C 5.46209615 2.57938662 16.76513082 +H 5.34335234 4.76177398 17.26815492 +H 6.2258604 3.78672091 18.43255971 +H 8.20257669 3.46397374 17.50150868 +H 5.15271744 1.81794282 17.48368294 +O 9.77312915 2.22885672 17.05664025 +C 8.11706217 1.43318651 18.59494578 +C 8.52242628 2.25343513 17.3846842 +H 7.11044085 1.66071511 18.93896226 +H 8.15627471 0.37723893 18.31270963 +H 8.83124322 1.61034396 19.40379624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 616, +label = "O=C=C[Pt] + C$[Pt] <=> O=C=C=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46205e-07,'m^2/(molecule*s)'), n=0.73749, Ea=(183.109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04767, dn = +|- 0.00600026, dEa = +|- 0.0377895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01049556 1.66625061 12.63056677 +Pt 2.8633986 1.61685326 12.67134356 +Pt 5.6747703 1.65976368 12.63871541 +Pt 1.42777069 4.0931054 12.59914011 +Pt 4.25556159 4.07313057 12.60979008 +Pt 7.09792503 4.10039092 12.59920719 +Pt 2.84304113 6.55035457 12.58228583 +Pt 5.67620835 6.55225607 12.62221875 +Pt 8.50087292 6.56081555 12.61888294 +Pt 0.01154419 0.0490028 14.90938969 +Pt 2.85417941 0.03072941 15.16814973 +Pt 5.74239288 0.03924578 14.91255905 +Pt 1.46940857 2.46038795 14.94477449 +Pt 4.20487511 2.41845967 15.1110661 +Pt 7.19351228 2.47238425 15.04813029 +Pt 2.86015821 4.93783077 14.90309081 +Pt 5.61851808 4.95021256 14.92490012 +Pt 8.63482732 4.92179433 14.96944262 +O 4.45954865 2.67628688 18.06879898 +C 6.12419926 3.49285235 16.40595465 +C 4.95817381 2.88842307 17.00867822 +H 6.83576612 4.60975081 16.9362235 +C 7.2122342 5.62819122 16.10533357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 617, +label = "[Pt]N=C + C=[Pt] <=> C#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.98671e-10,'m^2/(molecule*s)'), n=1.69701, Ea=(85.5547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02269, dn = +|- 0.00289054, dEa = +|- 0.0182046 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02321301 1.64805552 12.63175915 +Pt 2.82603816 1.63098629 12.58486926 +Pt 5.67713771 1.6455975 12.6258231 +Pt 1.40133224 4.10330155 12.62324637 +Pt 4.25299832 4.10332477 12.62062842 +Pt 7.0743768 4.08280979 12.62592577 +Pt 2.82855167 6.5358827 12.59514247 +Pt 5.65652311 6.53853567 12.59995245 +Pt 8.49105835 6.53664615 12.60111918 +Pt -0.00763957 -0.00168693 14.91896792 +Pt 2.82651893 0.06681707 14.93510754 +Pt 5.66258787 -0.00287434 14.91542281 +Pt 1.43312423 2.46894875 14.91969697 +Pt 4.21970386 2.46749053 14.91148468 +Pt 7.07279212 2.37976422 15.03303909 +Pt 2.82649232 4.91267469 14.94342875 +Pt 5.62270443 4.93842132 14.99818055 +Pt 8.52431745 4.93633304 15.00430439 +N 7.02993573 2.80424333 17.01572365 +C 6.85807733 2.05396497 18.02315254 +H 6.82973154 2.49736456 19.02041003 +H 6.73855899 0.97328345 17.93191621 +C 7.0710247 5.35132209 16.36613494 +H 7.06721211 6.2036541 17.06546726 +H 7.07013423 4.17521565 16.97446644 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 618, +label = "[Pt]CCC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50467e-10,'m^2/(molecule*s)'), n=0.0650011, Ea=(115.362,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03458, dn = +|- 0.00437994, dEa = +|- 0.0275847 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *4 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06113786 1.64658432 12.63949065 +Pt 2.81198858 1.6509063 12.57395496 +Pt 5.66662791 1.60779267 12.78725162 +Pt 1.37403309 4.09462755 12.58590943 +Pt 4.21491527 4.07670969 12.57064068 +Pt 7.03131234 4.06749047 12.61641916 +Pt 2.7780826 6.56280734 12.63983937 +Pt 5.60726785 6.55482823 12.58164711 +Pt 8.4705875 6.56693149 12.59489556 +Pt -0.09182519 0.03414077 14.96098033 +Pt 2.71847108 0.04314375 14.8717958 +Pt 5.54505857 -0.00568378 15.25923325 +Pt 1.37256226 2.44643298 14.88960555 +Pt 4.18151551 2.47973054 14.95177859 +Pt 7.02537104 2.5305021 15.26207734 +Pt 2.80548343 4.91143807 14.89044774 +Pt 5.56069898 4.93897007 14.88633627 +Pt 8.43218156 4.89918519 14.86883144 +C 7.64323481 4.44513143 17.71573491 +C 7.4428422 2.97258752 17.27933214 +C 8.4974429 5.306309 16.80833684 +H 6.66988166 4.95537508 17.72113326 +H 8.02085782 4.4593906 18.74922981 +H 8.33155355 2.38023442 17.51427092 +H 6.58987391 2.56252262 17.82575184 +C 4.94648368 -0.07248527 18.33301555 +C 4.89675868 -0.81753504 17.02155746 +H 4.52369886 0.92224473 18.1677496 +H 4.37229199 -0.57721155 19.11689078 +H 5.97894477 0.06187447 18.66650027 +H 5.55012026 -1.99724229 17.09224333 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 619, +label = "NN=[Pt] + O=C=[Pt] <=> NN=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40238e-05,'m^2/(molecule*s)'), n=-0.0525005, Ea=(114.985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00304, dn = +|- 0.000390782, dEa = +|- 0.00246113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 *2 N u0 p1 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00796918 1.64744431 12.63389761 +Pt 2.83325858 1.62826599 12.58225656 +Pt 5.67238374 1.62713187 12.61596227 +Pt 1.42679516 4.08530063 12.60090043 +Pt 4.25590587 4.08982637 12.58175728 +Pt 7.09466822 4.05633634 12.63928568 +Pt 2.8255561 6.54482007 12.62546911 +Pt 5.68629705 6.53205609 12.56639373 +Pt 8.53394314 6.54940674 12.64235489 +Pt 0.07645681 -0.04784984 14.88900306 +Pt 2.83501161 -0.01002275 14.92741625 +Pt 5.66010819 -0.04703186 15.07312392 +Pt 1.47693466 2.44734335 14.93355905 +Pt 4.2424531 2.4581392 14.8815819 +Pt 7.15730773 2.47142303 15.01358922 +Pt 2.8702519 4.87301356 14.92508342 +Pt 5.67870881 4.91424806 14.91497492 +Pt 8.52473711 4.90215029 14.94008852 +N 7.67117284 2.13244741 17.87830761 +N 6.83761363 1.9697328 16.90036093 +H 7.58372411 1.52147499 18.68943936 +H 8.48064265 2.739861 17.77582358 +O 5.86399845 -0.10720394 18.07093667 +C 5.95524387 0.28789315 16.96438852 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 620, +label = "[Pt]C=N + O=C=C=[Pt] <=> N=C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25774e-06,'m^2/(molecule*s)'), n=-0.0931701, Ea=(160.732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04708, dn = +|- 0.00592708, dEa = +|- 0.0373286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *3 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01915715 1.6359047 12.62363845 +Pt 2.8262072 1.66737362 12.65773019 +Pt 5.68358225 1.64578382 12.6339297 +Pt 1.44884813 4.08466373 12.63706649 +Pt 4.25207841 4.10015927 12.62336701 +Pt 7.09695865 4.06570683 12.59481427 +Pt 2.83778334 6.53079646 12.59847885 +Pt 5.68762325 6.55470615 12.60625888 +Pt 8.52536451 6.57164023 12.6043871 +Pt 0.05395285 -0.09448562 14.92811879 +Pt 2.88998106 -0.01921659 14.93769362 +Pt 5.67828002 -0.00201243 15.0264707 +Pt 1.515639 2.42775973 15.04326069 +Pt 4.31904198 2.44255961 14.94656148 +Pt 7.13691125 2.54469167 15.02693542 +Pt 2.87786563 4.80792903 15.0878614 +Pt 5.72805022 4.90821161 14.91820049 +Pt 8.51917934 4.94693315 14.88173794 +N 9.15453193 2.31090996 17.01858858 +C 7.92400393 2.05482838 16.79786595 +H 7.36766067 0.90460215 17.13916139 +H 9.67947126 1.93632502 17.80559839 +O -1.35909078 -2.21472866 18.03471258 +C -1.36786679 -1.6679707 16.97094794 +C -1.36706853 -0.32347748 16.41691152 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 621, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02001e-08,'m^2/(molecule*s)'), n=0.939179, Ea=(36.0208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00697, dn = +|- 0.000894555, dEa = +|- 0.00563388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01040127 1.65826323 12.63329977 +Pt 2.84706738 1.65726875 12.63138782 +Pt 5.66539241 1.64546403 12.62053698 +Pt 1.41848399 4.09551969 12.59891133 +Pt 4.25028343 4.08284599 12.62062558 +Pt 7.08043078 4.08255462 12.62179158 +Pt 2.83163585 6.54869181 12.59961662 +Pt 5.66527181 6.54865149 12.5794287 +Pt 8.49834785 6.54876676 12.59960565 +Pt 0.02543306 -0.00374502 14.92325139 +Pt 2.82098487 -0.00304186 14.925658 +Pt 5.66908449 -0.00818883 14.95484577 +Pt 1.42388506 2.46608515 14.93446598 +Pt 4.19197602 2.45591494 15.07871398 +Pt 7.15445316 2.45365992 15.08383419 +Pt 2.82721769 4.9324055 14.92661212 +Pt 5.66994386 4.95897222 14.92072127 +Pt 8.51209883 4.9326421 14.92689789 +O 5.70597926 2.26507617 17.62892124 +C 5.67570861 2.32259527 16.3180165 +H 4.79987482 2.23805601 17.99343417 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 622, +label = "C=CC=[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67425e-18,'m^2/(molecule*s)'), n=2.44149, Ea=(101.789,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01284, dn = +|- 0.00164386, dEa = +|- 0.010353 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02423345 1.62269905 12.66217842 +Pt 2.82782672 1.62840981 12.58551161 +Pt 5.67720125 1.62106241 12.65331098 +Pt 1.40134656 4.07272348 12.57849818 +Pt 4.25683352 4.073137 12.57821204 +Pt 7.07476859 4.0686333 12.61367172 +Pt 2.82829383 6.54075105 12.61937892 +Pt 5.63492233 6.56255172 12.64051808 +Pt 8.51225926 6.56243779 12.63696292 +Pt -0.03796397 -0.05590796 15.13933136 +Pt 2.82085818 -0.00929406 14.94839396 +Pt 5.67117862 -0.05616241 15.12134692 +Pt 1.41684947 2.41181237 14.90869414 +Pt 4.2349778 2.41528068 14.90666965 +Pt 7.0778339 2.56872356 15.06584751 +Pt 2.82630396 4.80515023 14.85800665 +Pt 5.64590508 4.92259711 14.91579927 +Pt 8.4951989 4.92369241 14.90684428 +C 7.97126157 2.92234851 17.97855802 +C 7.65261966 3.45901278 19.1749663 +C 6.95452122 2.44172787 17.05992325 +H 9.00939365 2.86740296 17.66298936 +H 8.41282244 3.86461916 19.83245898 +H 6.62160323 3.53235595 19.50485211 +H 5.93416366 2.46253419 17.4520759 +C 7.03391365 -1.0019732 17.81528326 +C 7.04749098 -0.11250783 16.59589257 +H 6.11236781 -0.8446765 18.38824747 +H 7.0821747 -2.05633604 17.52401844 +H 7.89278 -0.77951779 18.45872568 +H 7.07564848 1.04966338 17.05743696 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 623, +label = "[Pt]=CCC=[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2478e-07,'m^2/(molecule*s)'), n=0.593825, Ea=(170.213,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01282, dn = +|- 0.00164081, dEa = +|- 0.0103338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01076707 1.63131242 12.65598479 +Pt 2.84839539 1.62469156 12.57571675 +Pt 5.69601635 1.60716 12.65956795 +Pt 1.44052971 4.08169194 12.61604992 +Pt 4.27547654 4.07050977 12.60069091 +Pt 7.06682735 4.05546953 12.67437562 +Pt 2.84113596 6.53244582 12.61402541 +Pt 5.69965299 6.51330728 12.58413171 +Pt 8.54538492 6.54272997 12.62414412 +Pt 0.10414298 0.02565414 14.89934268 +Pt 2.91411037 -0.01111703 14.90685444 +Pt 5.69718734 -0.06469728 15.160768 +Pt 1.4787572 2.42804323 14.90502119 +Pt 4.27687436 2.39310582 14.90227207 +Pt 7.12014799 2.44722303 15.15323059 +Pt 2.80946066 4.81896344 14.93808837 +Pt 5.71223199 4.88970957 15.06746346 +Pt 8.50047017 4.891204 14.91226146 +C 6.69090895 1.05443586 17.79117048 +C 7.20199521 2.21494779 17.02865622 +C 6.2650886 -0.19031011 17.0619352 +H 7.39486593 0.82249203 18.61072865 +H 5.80140946 1.45863973 18.31939977 +H 7.62744156 3.01730868 17.63555506 +H 5.72451079 -0.91913189 17.67149095 +N 4.07562424 5.81604027 16.14722681 +H 3.33984901 6.30779213 16.91407995 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 624, +label = "C=C(C)[Pt] + C=[Pt] <=> C#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93247e-08,'m^2/(molecule*s)'), n=0.880347, Ea=(121.548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04529, dn = +|- 0.00570652, dEa = +|- 0.0359395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01055361 1.6510852 12.63025275 +Pt 2.82855589 1.64838652 12.60843631 +Pt 5.6803535 1.66204604 12.63496541 +Pt 1.41218917 4.08362177 12.62024939 +Pt 4.24306726 4.10223977 12.59541312 +Pt 7.0733929 4.07640137 12.62865401 +Pt 2.84376054 6.55865886 12.61993693 +Pt 5.65950985 6.55165548 12.61344166 +Pt 8.47034397 6.56513287 12.59283401 +Pt -0.0534588 -0.02851434 15.00935595 +Pt 2.80232398 0.04163469 15.01401908 +Pt 5.61331304 0.02214736 14.90604661 +Pt 1.4322584 2.53196566 15.00096208 +Pt 4.24570472 2.49673006 14.9246261 +Pt 7.05148055 2.49442612 15.11488499 +Pt 2.80820097 4.93350024 14.92790566 +Pt 5.64272171 4.91138876 14.92985038 +Pt 8.46559111 4.97348869 14.90443625 +C 6.36996082 1.43920369 17.96402081 +C 7.72434532 3.53374899 17.84558049 +C 7.29912506 2.38924762 17.23833279 +H 6.55991255 1.46664994 19.04198585 +H 6.49390266 0.41048199 17.61835895 +H 5.32885826 1.71926886 17.78079997 +H 7.34172514 3.81316915 18.82608822 +H 8.48112908 4.18079024 17.41398623 +C 1.09040246 1.01944691 16.29763884 +H 1.60472487 0.72202858 17.21921596 +H 0.01124989 1.70208331 16.83261872 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 625, +label = "CC(C)[Pt] + O=C[Pt] <=> O=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56854e-13,'m^2/(molecule*s)'), n=0.267535, Ea=(114.54,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00907, dn = +|- 0.00116358, dEa = +|- 0.00732822 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 *4 C u0 p0 c0 {12,D} {14,S} {15,S} +14 *3 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 *4 C u0 p0 c0 {13,D} {15,D} +15 *5 X u0 p0 c0 {14,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00353349 1.60667002 12.6375257 +Pt 2.83704737 1.61642563 12.59212498 +Pt 5.67532354 1.61917548 12.60849842 +Pt 1.42211902 4.0708446 12.58726411 +Pt 4.25376519 4.06912782 12.6003243 +Pt 7.08700025 4.06763055 12.59811104 +Pt 2.85806899 6.5289207 12.63356533 +Pt 5.65416098 6.53109179 12.63096826 +Pt 8.50074206 6.52196866 12.5817218 +Pt 0.02573751 -0.07140622 15.10863549 +Pt 2.86314882 -0.04315672 14.92002734 +Pt 5.65815929 -0.04412972 14.91678186 +Pt 1.43448932 2.42521152 14.91463705 +Pt 4.25416935 2.41067187 14.92345174 +Pt 7.07936236 2.42050406 14.96985244 +Pt 2.83400871 4.84790173 14.92437549 +Pt 5.68827645 4.84742913 14.92456394 +Pt 8.51013612 4.86718016 14.92207625 +C 8.16608961 3.01691012 18.71183598 +C 5.96535125 1.63912727 18.68287001 +C 6.9209319 2.57356712 18.03565344 +H 7.87883388 3.75926661 19.47711273 +H 8.84589573 3.52506856 18.02488065 +H 8.68734807 2.20775561 19.22920628 +H 6.45546529 0.82894218 19.22781303 +H 5.38132267 2.22192242 19.41662673 +H 5.24429831 1.23236886 17.97016811 +H 6.48864065 3.27842557 17.33090903 +O 0.34757509 -0.56132941 17.9748489 +C -0.06298325 0.11474813 17.07532777 +H -0.64471995 1.09425767 17.26357698 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 626, +label = "OCC[Pt] + O[Pt] <=> O=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41369e-19,'m^2/(molecule*s)'), n=2.35542, Ea=(131.843,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03875, dn = +|- 0.00489795, dEa = +|- 0.0308472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0249621 1.63843715 12.63164228 +Pt 2.82208794 1.63845503 12.58224121 +Pt 5.6664795 1.63711449 12.63047674 +Pt 1.40065095 4.08675642 12.57926893 +Pt 4.24524677 4.08590914 12.57832668 +Pt 7.07061963 4.07327762 12.60146267 +Pt 2.82254255 6.54154687 12.59474428 +Pt 5.63470999 6.56964422 12.63028463 +Pt 8.50528617 6.56904759 12.63424943 +Pt 0.04243216 -0.07459473 14.97771134 +Pt 2.81773281 -0.00304668 14.93582292 +Pt 5.59753204 -0.0768212 14.98170126 +Pt 1.40482577 2.43038112 14.90137793 +Pt 4.21964028 2.43074774 14.90262634 +Pt 7.05318973 2.59509465 15.01712386 +Pt 2.8141492 4.8236779 14.88040215 +Pt 5.63764903 4.91221434 14.90899897 +Pt 8.48340973 4.90860554 14.91411753 +O 7.95831324 3.19224394 19.52714309 +C 8.20441446 2.5449318 18.26867946 +C 6.93686206 2.58845328 17.4058773 +H 8.55216271 1.51715673 18.41501956 +H 9.00339435 3.11752644 17.79415149 +H 6.07115224 2.13279013 17.90366105 +H 6.66226961 3.62970478 17.23090977 +H 7.44800422 2.59292421 20.08850656 +O 7.07736467 0.12493114 16.41205214 +H 7.05067909 1.4839185 16.67573434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 627, +label = "CCC=[Pt] + OCO[Pt] <=> CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61074e-14,'m^2/(molecule*s)'), n=0.77105, Ea=(34.6669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05507, dn = +|- 0.00690671, dEa = +|- 0.0434983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02546161 1.6045597 12.60625992 +Pt 2.89594416 1.6287415 12.65859603 +Pt 5.69283374 1.60916408 12.62103088 +Pt 1.4386222 4.04964166 12.59017237 +Pt 4.2694092 4.06246547 12.61141207 +Pt 7.09846014 4.05572142 12.6002012 +Pt 2.81552556 6.52281468 12.65600723 +Pt 5.68077211 6.48931303 12.60226394 +Pt 8.52254393 6.51546022 12.61222151 +Pt 0.07711731 -0.07959802 14.92020506 +Pt 2.84248563 -0.09287229 14.91022629 +Pt 5.73916778 -0.11394455 15.03614209 +Pt 1.45619537 2.38311333 14.93957086 +Pt 4.2478578 2.39302412 15.05714018 +Pt 7.18723761 2.36710071 14.98459812 +Pt 2.86016415 4.83600137 14.93286468 +Pt 5.70802227 4.84138135 15.03012984 +Pt 8.56596107 4.84119376 14.89857862 +C 6.30789819 3.48512844 17.69447298 +C 5.33436921 4.29853264 18.56062141 +C 5.88108313 3.22098236 16.25753953 +H 7.24948221 4.04025263 17.60491556 +H 6.5607343 2.5372548 18.18080846 +H 4.38153655 3.78280494 18.69889422 +H 5.1438224 5.2773195 18.12064254 +H 5.78765696 4.45787751 19.54204045 +H 4.98337457 2.03890146 16.53510463 +O 7.30231414 -0.05437149 18.15676413 +O 5.25193254 0.37166635 17.02435702 +C 5.89615161 -0.23512418 18.11276396 +H 5.63214943 -1.30205681 18.13504077 +H 5.51554767 0.2686605 19.0111798 +H 7.68617581 -0.57189703 17.42784799 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 628, +label = "[Pt]N=C + vacantX <=> [Pt]N=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25332e-08,'m^2/(molecule*s)'), n=1.12584, Ea=(15.6104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01607, dn = +|- 0.00205436, dEa = +|- 0.0129383 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {1,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02129888 1.6444917 12.64904502 +Pt 2.84305054 1.6412918 12.62136626 +Pt 5.65891184 1.63950636 12.60751516 +Pt 1.41270342 4.0808657 12.58979929 +Pt 4.25216343 4.08254879 12.61155466 +Pt 7.07043524 4.08396439 12.60935241 +Pt 2.83447598 6.54068034 12.58868855 +Pt 5.66003359 6.5197932 12.62178902 +Pt 8.49122056 6.53792317 12.58660873 +Pt 0.00844266 -0.01901069 14.94483909 +Pt 2.83654791 -0.00996051 14.93154436 +Pt 5.66114013 -0.0285212 14.90531903 +Pt 1.42922518 2.44663804 14.94456283 +Pt 4.16952239 2.43030409 14.99126774 +Pt 7.17214041 2.39180919 14.98511793 +Pt 2.79667832 4.91856034 14.91549452 +Pt 5.63886072 4.9692512 14.99821942 +Pt 8.51259932 4.91059019 14.90661006 +N 5.78288913 3.18380588 16.23397877 +C 5.71034797 3.19740876 17.52991075 +H 4.8668573 3.67891779 18.01879367 +H 6.49149593 2.73526662 18.12886777 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 629, +label = "OO[Pt] + [Pt]N=N <=> OON=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.18597e-11,'m^2/(molecule*s)'), n=0.906969, Ea=(61.858,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01339, dn = +|- 0.00171388, dEa = +|- 0.010794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 N u0 p1 c0 {6,D} {8,S} +6 N u0 p1 c0 {5,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 *2 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04893278 1.68581637 12.63747231 +Pt 2.80295465 1.67095854 12.58245554 +Pt 5.65295697 1.69145678 12.64667885 +Pt 1.38712119 4.12469863 12.59062075 +Pt 4.21304924 4.12566861 12.59376189 +Pt 7.04599034 4.10668406 12.62487467 +Pt 2.7999681 6.58025431 12.59711814 +Pt 5.63110704 6.58216518 12.58089282 +Pt 8.4660383 6.58365418 12.57943778 +Pt -0.06436414 0.06681833 14.92468693 +Pt 2.76053616 0.08607135 14.92110108 +Pt 5.58147135 0.06443451 14.92509546 +Pt 1.37058615 2.53528386 14.91388616 +Pt 4.14584106 2.53459646 14.9197235 +Pt 6.99798053 2.53031225 15.09279337 +Pt 2.75811882 4.98929399 14.9290868 +Pt 5.57465165 5.01704675 14.89301614 +Pt 8.44348886 5.01464176 14.89093744 +O 7.00119541 4.64834661 18.83232515 +O 6.50981718 4.25813277 17.52185129 +H 6.16343631 4.74360818 19.32101229 +N 7.73790182 2.2186196 18.03118755 +N 7.10470649 2.7426295 17.15355999 +H 7.76439357 2.80047748 18.89656407 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 630, +label = "O=CC[Pt] + ON[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60494e-19,'m^2/(molecule*s)'), n=2.57962, Ea=(62.8239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01178, dn = +|- 0.00150926, dEa = +|- 0.00950527 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00580939 1.61764017 12.57252274 +Pt 2.82231443 1.61309415 12.58375074 +Pt 5.65529204 1.61661799 12.58068858 +Pt 1.42989372 4.0728354 12.63344914 +Pt 4.24171883 4.08430959 12.66282398 +Pt 7.04981037 4.07180188 12.62420595 +Pt 2.81974903 6.50354722 12.61641602 +Pt 5.65169405 6.50322717 12.61555833 +Pt 8.48298111 6.51349785 12.59182683 +Pt -0.01031102 -0.0328489 14.89780705 +Pt 2.81953815 -0.04155845 14.91225913 +Pt 5.63454942 -0.03728668 14.90913414 +Pt 1.38639689 2.36961638 14.92840252 +Pt 4.22503608 2.36877863 14.903825 +Pt 7.0778528 2.36345321 14.91643957 +Pt 2.76389317 4.8378193 15.04011551 +Pt 5.69330122 4.81100338 15.05911808 +Pt 8.46904681 4.84335394 14.91276936 +O 6.84233381 5.50785145 18.98493182 +C 5.6693297 4.73438727 17.08251057 +C 6.37154196 5.75460273 17.88078159 +H 5.82056789 3.73133513 17.49424258 +H 4.2930978 4.93071793 17.2346013 +H 6.43652923 6.78011804 17.44992212 +O 2.36143387 5.88488919 17.88315233 +N 3.02981937 4.89467487 17.12575625 +H 2.69930091 4.02817547 17.56271793 +H 2.55269785 6.71685373 17.40399996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 631, +label = "NC=[Pt] + vacantX <=> N[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.06969e-14,'m^2/(molecule*s)'), n=1.74469, Ea=(122.502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08264, dn = +|- 0.0102304, dEa = +|- 0.0644309 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,D} +7 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {4,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0139622 1.64518799 12.62565696 +Pt 2.84617924 1.6461491 12.62832463 +Pt 5.66167598 1.64441426 12.61413444 +Pt 1.4149083 4.08370558 12.5976953 +Pt 4.2456325 4.09324433 12.61267697 +Pt 7.07747772 4.09327527 12.60990806 +Pt 2.80723332 6.55080186 12.63554261 +Pt 5.66250504 6.53110658 12.58121745 +Pt 8.51670811 6.55201252 12.63663311 +Pt 0.02988535 -0.04214467 14.91287995 +Pt 2.79860961 -0.04166495 14.91498895 +Pt 5.65996993 -0.0240316 15.05464219 +Pt 1.41690433 2.43384745 14.93049588 +Pt 4.19145267 2.44945591 15.02320062 +Pt 7.13889148 2.44666125 15.01446953 +Pt 2.81522515 4.89882684 14.93039442 +Pt 5.66229734 4.88905003 15.00988682 +Pt 8.50657561 4.89862599 14.92835095 +N 5.66731408 0.66390844 16.99347558 +C 5.67151472 2.75363319 16.28416577 +H 6.5058149 0.38827715 17.50039916 +H 4.83390169 0.38567534 17.50747503 +H 5.67776564 3.10196725 17.3136398 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 632, +label = "CCC=[Pt] + NC=[Pt] <=> NC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.1916e-17,'m^2/(molecule*s)'), n=1.83962, Ea=(150.404,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05203, dn = +|- 0.00653511, dEa = +|- 0.041158 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {11,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01709967 1.62531195 12.69716065 +Pt 2.83488129 1.6327358 12.58454033 +Pt 5.68913695 1.64425671 12.63142937 +Pt 1.42316785 4.07891826 12.57978951 +Pt 4.25422456 4.08315809 12.58723935 +Pt 7.09104878 4.0691727 12.60566387 +Pt 2.86143775 6.54615181 12.63270086 +Pt 5.64993498 6.55868801 12.63048726 +Pt 8.50359186 6.54002734 12.56930861 +Pt 0.05944029 -0.05759819 15.15737353 +Pt 2.88984103 -0.01037498 14.91823441 +Pt 5.67370575 -0.0302446 14.90247791 +Pt 1.46520518 2.44732057 14.92426526 +Pt 4.24944834 2.43694861 14.91763102 +Pt 7.10551166 2.45424142 15.08380965 +Pt 2.8443594 4.87413985 14.91165983 +Pt 5.69897421 4.88337184 14.88233769 +Pt 8.53991741 4.91816176 14.89826898 +C 6.83556444 1.51257097 17.89567495 +C 6.91916268 1.72344022 19.39574891 +C 7.13850501 2.57902385 17.015509 +H 6.04245685 0.83249739 17.56963164 +H 7.77070506 0.6689334 17.50693434 +H 5.98383824 2.14255767 19.78051632 +H 7.73229235 2.40566303 19.65482195 +H 7.08777443 0.77564042 19.91466719 +H 7.60498253 3.46833382 17.4443299 +N 0.25736825 -1.36631307 17.83145666 +C 0.33878243 -0.17928967 17.17908727 +H 0.93324841 -1.63046263 18.53475418 +H -0.33474419 -2.10017121 17.46128359 +H 1.14086821 0.44501745 17.58641321 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 633, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17026e-19,'m^2/(molecule*s)'), n=2.47319, Ea=(-37.5403,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02434, dn = +|- 0.00309834, dEa = +|- 0.0195133 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *2 N u0 p1 c0 {4,S} {8,S} {9,S} {10,vdW} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 *1 X u0 p0 c0 {5,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00330454 1.62141362 12.61945503 +Pt 2.82657314 1.64448582 12.57957186 +Pt 5.66032678 1.64143091 12.5971678 +Pt 1.40661616 4.08955863 12.57227503 +Pt 4.25940913 4.102094 12.62745116 +Pt 7.06137257 4.10300078 12.62670687 +Pt 2.83698846 6.55120665 12.61492297 +Pt 5.65047764 6.53939654 12.640263 +Pt 8.49326827 6.5424556 12.58479928 +Pt -0.01795282 0.05287168 14.98975538 +Pt 2.85229703 0.02931667 14.89694953 +Pt 5.6379663 0.01866364 14.92218198 +Pt 1.42158862 2.48942509 14.91578504 +Pt 4.23349579 2.45486607 14.91612607 +Pt 7.06693393 2.47915079 14.92326871 +Pt 2.79289536 4.90470003 14.89764438 +Pt 5.66873397 4.9014616 15.04877481 +Pt 8.50266571 4.92216122 14.92595797 +N 5.58591878 5.09323187 17.14757581 +N 5.03315045 4.04371152 17.90396472 +H 6.55522693 5.1970899 17.44630336 +H 4.90219834 6.20235481 17.26282397 +H 5.51788261 3.16076833 17.7342658 +H 4.05657328 3.9276205 17.63774505 +O 0.08587379 -0.11083076 17.15729981 +H -0.8290567 -0.20320304 17.46612013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 634, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.66553e-16,'m^2/(molecule*s)'), n=1.10654, Ea=(184.645,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01176, dn = +|- 0.00150593, dEa = +|- 0.00948433 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02147592 1.64474452 12.6733301 +Pt 2.841903 1.62008047 12.58113604 +Pt 5.70811165 1.6306761 12.64045497 +Pt 1.43360569 4.07030655 12.58742157 +Pt 4.269029 4.07008411 12.58172176 +Pt 7.10301692 4.0410938 12.64214918 +Pt 2.84720758 6.52530003 12.58144047 +Pt 5.68809517 6.52893726 12.56818163 +Pt 8.51345809 6.52426596 12.58027727 +Pt 0.0772169 -0.08757113 14.86885829 +Pt 2.89030462 -0.04333237 14.9202375 +Pt 5.69615516 -0.04838109 14.9182444 +Pt 1.51056979 2.42130821 14.90380427 +Pt 4.28752002 2.40808994 14.88468286 +Pt 7.17614819 2.36594988 15.34011506 +Pt 2.88152393 4.86881716 14.90501326 +Pt 5.71365582 4.87782157 14.87489642 +Pt 8.54766431 4.88371509 14.90663945 +C 6.41928642 2.98719219 17.53510743 +H 6.60975722 2.65080303 18.55361003 +H 5.39654471 2.72249675 17.27388944 +H 6.64688101 4.04329027 17.44300965 +O 7.69786855 0.60677023 17.69746869 +O 9.04200752 2.39891931 17.58280414 +C 8.00667821 1.85859322 17.24375237 +H 6.88629718 0.28768421 17.25200288 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 635, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44747e-08,'m^2/(molecule*s)'), n=0.383971, Ea=(109.58,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05454, dn = +|- 0.00684228, dEa = +|- 0.0430925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02467706 1.63690173 12.62951104 +Pt 2.8265932 1.62084949 12.60723698 +Pt 5.67845486 1.64436445 12.64742027 +Pt 1.40043899 4.07899288 12.59746206 +Pt 4.23723812 4.08270345 12.5932247 +Pt 7.06923224 4.05546449 12.64267765 +Pt 2.81840191 6.53682319 12.58833643 +Pt 5.66409026 6.53368931 12.61128827 +Pt 8.45683828 6.54844828 12.62137027 +Pt -0.05130985 -0.06133616 14.93284884 +Pt 2.83445947 -0.03732727 15.12552467 +Pt 5.632219 -0.0265032 14.92047716 +Pt 1.41185069 2.49800827 14.93602246 +Pt 4.24918009 2.44890131 14.91612315 +Pt 7.02751399 2.43966141 15.23613727 +Pt 2.81559732 4.89329122 14.91626463 +Pt 5.64932343 4.85993331 14.92399288 +Pt 8.48391615 4.90676124 14.92891278 +O 7.32870303 3.66622067 17.88239725 +C 6.13019017 1.66738959 18.10157138 +C 7.1607258 2.43617779 17.31254002 +H 5.14945806 2.14911178 18.00424817 +H 6.05132299 0.63973448 17.74749563 +H 6.40415421 1.67195407 19.16264659 +H 7.94858435 4.19004352 17.33199112 +N 0.99326859 1.08429101 17.4263435 +C 1.36286035 0.90637096 16.18240152 +H 1.04076995 0.30396216 18.07956557 +H -0.1224689 1.73749498 17.39991441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 636, +label = "[Pt]C=N + N#[Pt] <=> N=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72762e-07,'m^2/(molecule*s)'), n=0.869836, Ea=(144.091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06733, dn = +|- 0.00839483, dEa = +|- 0.0528704 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03411095 1.66200858 12.64064328 +Pt 2.82138706 1.60820142 12.62698867 +Pt 5.67949527 1.66140855 12.63720079 +Pt 1.40189153 4.0916196 12.6056295 +Pt 4.24361359 4.09123246 12.60522809 +Pt 7.0696625 4.09253444 12.6039412 +Pt 2.8240142 6.54714199 12.59108688 +Pt 5.65803809 6.56490747 12.60542915 +Pt 8.48340986 6.56471728 12.60514233 +Pt -0.04220903 0.03674172 14.92084672 +Pt 2.8164404 0.01724238 15.13358795 +Pt 5.6742784 0.03583961 14.9192263 +Pt 1.42702018 2.43260467 14.93878837 +Pt 4.20101682 2.43186822 14.93363568 +Pt 7.05840049 2.46948116 15.16358683 +Pt 2.81531639 4.91022632 14.90693611 +Pt 5.54431271 4.905319 14.91151533 +Pt 8.58088964 4.89825076 14.9119894 +N 6.88008684 2.48941983 18.14528362 +C 6.98225214 3.09047502 17.08527002 +H 7.04472584 4.49610147 16.89927685 +H 6.83044165 2.89607535 19.07293238 +N 7.06650825 5.4967679 16.08787101 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 637, +label = "[Pt]N=C + N=[Pt] <=> N#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83044e-09,'m^2/(molecule*s)'), n=1.36534, Ea=(83.555,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0208, dn = +|- 0.00265243, dEa = +|- 0.0167049 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02940329 1.67601807 12.64812699 +Pt 2.82978811 1.61552728 12.62685592 +Pt 5.68800415 1.67530595 12.64647597 +Pt 1.41366838 4.1016377 12.60229123 +Pt 4.24702389 4.10181063 12.60208132 +Pt 7.07718465 4.11119818 12.59652878 +Pt 2.83019737 6.5595636 12.59321102 +Pt 5.66419959 6.5794993 12.6067533 +Pt 8.48999215 6.57873612 12.6073607 +Pt -0.02606467 0.06117379 14.92475863 +Pt 2.83126864 0.07371004 15.18330703 +Pt 5.68705869 0.06150467 14.92465151 +Pt 1.44921794 2.46335533 14.92612188 +Pt 4.21132936 2.46412012 14.92554881 +Pt 7.07740318 2.51285403 15.11911342 +Pt 2.83088704 4.94352955 14.91629267 +Pt 5.55695613 4.93258718 14.90056256 +Pt 8.59989115 4.93031569 14.90178777 +N 7.06305719 3.2469585 17.03383833 +C 7.02275396 2.56051318 18.10002917 +H 7.01362731 3.07762331 19.06265751 +H 6.99766146 1.47009246 18.10417453 +N 7.0787434 5.57259985 16.04681911 +H 7.0752453 4.66956362 16.86346556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 638, +label = "CCC(=O)[Pt] + OC[Pt] <=> CCC(=O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.70297e-16,'m^2/(molecule*s)'), n=1.1856, Ea=(195.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0117, dn = +|- 0.00149911, dEa = +|- 0.00944136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,S} {15,S} +12 *2 C u0 p0 c0 {11,S} {13,S} {14,S} {16,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02502577 1.66176799 12.59894709 +Pt 2.88501147 1.67593547 12.64213332 +Pt 5.67204975 1.6610801 12.63251088 +Pt 1.44580088 4.10212369 12.59186195 +Pt 4.27439721 4.06104942 12.6651391 +Pt 7.10553173 4.09831854 12.58414706 +Pt 2.86343055 6.5511504 12.58118115 +Pt 5.68102272 6.56616405 12.55738698 +Pt 8.52148858 6.55653234 12.57583186 +Pt 0.05854616 0.04916065 14.92312775 +Pt 2.87436601 0.03703754 14.86549852 +Pt 5.72457832 0.02664632 14.88512102 +Pt 1.48020311 2.50507336 14.93298567 +Pt 4.33310278 2.56091587 15.30747666 +Pt 7.17050198 2.48592281 14.91768692 +Pt 2.86765072 4.97323955 14.91727178 +Pt 5.73263884 5.00682663 14.86168992 +Pt 8.56009331 4.95047109 14.90530864 +O 6.36236843 2.75626136 17.34363488 +C 4.56945926 4.24498487 17.93902026 +C 5.06667289 4.31693311 19.38878346 +C 5.16929929 3.07426862 17.15643822 +H 3.47926272 4.2055673 17.87740565 +H 4.87838324 5.1550681 17.40796264 +H 6.15078216 4.42857678 19.4210437 +H 4.61184185 5.17581453 19.88604243 +H 4.79912725 3.42349 19.95925494 +O 5.07922777 0.42984396 17.78382827 +C 4.11425424 1.38869204 17.6561741 +H 3.88417193 1.95669886 18.56028238 +H 3.21305333 0.97308902 17.21109801 +H 5.92716284 0.87297638 17.98616458 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 639, +label = "CC(O)=[Pt] + C=CC#[Pt] <=> CC(O)[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95639e-10,'m^2/(molecule*s)'), n=1.50401, Ea=(123.088,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00988, dn = +|- 0.00126649, dEa = +|- 0.00797633 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01538233 1.63987035 12.62909894 +Pt 2.83057907 1.62885815 12.60264556 +Pt 5.68509711 1.64698278 12.64343775 +Pt 1.41166932 4.0826788 12.60155206 +Pt 4.24269125 4.08620649 12.59480586 +Pt 7.07656975 4.05744056 12.64183698 +Pt 2.83769415 6.54235448 12.60714392 +Pt 5.6651338 6.53543592 12.60753482 +Pt 8.46839871 6.54968748 12.61191075 +Pt -0.04546909 -0.04576227 14.96774813 +Pt 2.87326314 -0.03079486 15.0589584 +Pt 5.6460839 -0.02256777 14.91360538 +Pt 1.42320816 2.52264835 14.93721361 +Pt 4.25372194 2.46027166 14.91477243 +Pt 7.03039372 2.43863154 15.20324584 +Pt 2.82626782 4.90407025 14.92617268 +Pt 5.6561961 4.87300947 14.91549391 +Pt 8.49259055 4.91205452 14.92809633 +O 7.25996967 3.64458839 17.86466199 +C 6.23735772 1.53173515 18.07933005 +C 7.1946264 2.39929377 17.28904216 +H 5.20824182 1.86868399 17.9218345 +H 6.32074159 0.48879968 17.77266751 +H 6.46839401 1.61876053 19.14734234 +H 7.7956281 4.23062117 17.28857211 +C 1.12249351 1.10960199 17.45554156 +C 1.53181791 1.01422769 18.71442377 +C 1.35554036 0.87086587 16.12447 +H -0.19449906 1.86029313 17.34318769 +H 2.46268235 0.50388107 18.95065253 +H 0.96766047 1.43560975 19.53909843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 640, +label = "NN=[Pt] + C=C=[Pt] <=> NN=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39906e-06,'m^2/(molecule*s)'), n=0.203869, Ea=(197.279,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02972, dn = +|- 0.00377314, dEa = +|- 0.0237632 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 *2 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01705157 1.64783042 12.65514549 +Pt 2.81215014 1.64509814 12.5998962 +Pt 5.67121642 1.64401378 12.62004877 +Pt 1.41760026 4.07329624 12.6283623 +Pt 4.24375995 4.09219248 12.58849444 +Pt 7.07358788 4.06913651 12.63959335 +Pt 2.84375321 6.54518018 12.61867543 +Pt 5.63303519 6.55184849 12.61140055 +Pt 8.48655921 6.53356693 12.55627165 +Pt -0.01932502 -0.04525793 15.07097159 +Pt 2.84152566 -0.0302914 14.887468 +Pt 5.60594299 -0.04154803 14.89637556 +Pt 1.46658808 2.5248569 15.02758572 +Pt 4.22226589 2.45717435 14.8854827 +Pt 6.98827705 2.47873386 15.09889215 +Pt 2.82742249 4.92638465 14.93179864 +Pt 5.64208327 4.91549588 14.91875054 +Pt 8.48193816 4.94537795 14.92851802 +N 6.86359574 3.19141549 17.85486311 +N 6.83774817 2.12013632 17.10352991 +H 6.53718976 3.08991546 18.8101175 +H 7.11760215 4.11663392 17.50668256 +C 1.10648561 2.01034518 17.09764003 +C 0.04176327 1.46624195 16.33420994 +H 0.93526618 2.88391323 17.72122025 +H 1.86370586 1.3274907 17.47162229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 641, +label = "OCO[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36312e-13,'m^2/(molecule*s)'), n=1.44146, Ea=(45.5698,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00907, dn = +|- 0.00116273, dEa = +|- 0.00732286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0042411 1.6215634 12.63743295 +Pt 2.84020855 1.62306564 12.58354882 +Pt 5.68597809 1.62858493 12.64335207 +Pt 1.43714473 4.07568563 12.61587818 +Pt 4.23659048 4.07721071 12.620441 +Pt 7.08087437 4.0626372 12.58631381 +Pt 2.84003725 6.52184188 12.61357112 +Pt 5.65485049 6.54694266 12.61825043 +Pt 8.51123235 6.55089598 12.60628985 +Pt 0.05527388 -0.05107089 15.03061619 +Pt 2.84070854 -0.03825445 14.93170101 +Pt 5.62638534 -0.0594304 15.00252151 +Pt 1.44559434 2.39456596 14.90957423 +Pt 4.25037184 2.39537875 14.91983619 +Pt 7.08425618 2.47191104 15.01757018 +Pt 2.84444115 4.76327257 15.06668936 +Pt 5.69335326 4.87428235 14.90128484 +Pt 8.48559874 4.87818931 14.88247223 +O 7.14900721 1.87763014 19.21050482 +O 7.35498105 2.61356322 17.06395138 +C 6.72598274 1.73254075 17.89003627 +H 5.62530429 1.78037029 17.87737913 +H 6.96185201 0.6479655 17.50977074 +H 8.09762875 2.08491503 19.19901789 +O 11.31267286 5.04534722 18.05995119 +C 11.32244107 5.54069769 16.97758014 +C 11.325352 6.80686686 16.2834922 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 642, +label = "CC(O)=[Pt] + NC=[Pt] <=> NC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03571e-13,'m^2/(molecule*s)'), n=1.65669, Ea=(140.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01983, dn = +|- 0.0025296, dEa = +|- 0.0159313 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01098336 1.65130462 12.62690581 +Pt 2.83878367 1.62653484 12.56931285 +Pt 5.69459676 1.63592584 12.62419164 +Pt 1.42193523 4.0815507 12.58640127 +Pt 4.27682059 4.09189401 12.63277872 +Pt 7.06059869 4.07386378 12.70550711 +Pt 2.84110874 6.52943206 12.5848661 +Pt 5.68202195 6.50552958 12.61531623 +Pt 8.50338779 6.52559062 12.58020975 +Pt 0.04486124 -0.02761244 14.87098582 +Pt 2.88188099 0.00517941 14.90276939 +Pt 5.68135314 -0.03871947 14.90680959 +Pt 1.48026925 2.43632753 14.92103335 +Pt 4.26599888 2.41592387 14.88603556 +Pt 7.14898215 2.37912343 15.15285576 +Pt 2.8370429 4.88231014 14.91888474 +Pt 5.69329345 4.90528241 15.14590044 +Pt 8.53989827 4.88821801 14.92468244 +O 6.10747513 6.01002036 17.75659408 +C 5.27696416 3.78395378 17.86244958 +C 5.61789133 4.92659827 17.09807852 +H 4.5163796 3.12231696 17.45374558 +H 5.26314328 3.88525563 18.95136862 +H 6.31755547 2.94721625 17.50464537 +H 6.08955461 5.84376292 18.71783564 +N 7.44100362 1.01041495 17.81121718 +C 7.42034138 2.22710295 17.19857743 +H 8.24793491 0.71445145 18.3439262 +H 6.84576426 0.26943522 17.460621 +H 8.22355469 2.8632344 17.58117882 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 643, +label = "C=CC=[Pt] + NN[Pt] <=> C=CC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.51477e-17,'m^2/(molecule*s)'), n=1.59178, Ea=(58.3381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01528, dn = +|- 0.00195334, dEa = +|- 0.0123021 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02364249 1.63032076 12.62546627 +Pt 2.8502659 1.64272842 12.61006463 +Pt 5.67018459 1.64642044 12.63612704 +Pt 1.42200546 4.08265854 12.59098615 +Pt 4.26486611 4.07786165 12.64519176 +Pt 7.07935112 4.08325436 12.61315117 +Pt 2.83543051 6.53626728 12.5858 +Pt 5.65276681 6.51218004 12.62557749 +Pt 8.49680614 6.54246919 12.58744537 +Pt 0.00564281 -0.01012988 14.95492196 +Pt 2.80683997 -0.03273785 14.91602403 +Pt 5.69537473 -0.00025251 14.91244672 +Pt 1.38725579 2.42889363 14.91695256 +Pt 4.1336638 2.37469229 14.9906472 +Pt 7.11521353 2.46947541 15.06960723 +Pt 2.8540825 4.91578067 14.91552356 +Pt 5.70578952 4.90641459 15.07874067 +Pt 8.57651529 4.94251611 14.90714175 +C 7.55424399 4.29588804 17.51550566 +C 7.51521086 5.5120954 18.11525442 +C 6.59475692 3.78965035 16.54463189 +H 8.29371054 3.57085894 17.85631004 +H 8.22860767 5.77240718 18.88748281 +H 6.76157034 6.24493307 17.84901512 +H 5.52708509 3.1619943 17.03815492 +N 3.40303534 2.96492702 17.9346367 +N 4.3984022 2.45676416 17.0824263 +H 3.0600762 3.83851636 17.53658512 +H 2.62050185 2.31462474 18.01153217 +H 4.6300228 1.51883765 17.41696875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 644, +label = "C=C=C=[Pt] + C=[Pt] <=> C#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11116e-07,'m^2/(molecule*s)'), n=0.603342, Ea=(182.713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01676, dn = +|- 0.00214094, dEa = +|- 0.0134836 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03003707 1.61939097 12.62207474 +Pt 2.82937182 1.5893157 12.61455913 +Pt 5.67194302 1.61757502 12.63083763 +Pt 1.40249236 4.08204454 12.59411327 +Pt 4.26477509 4.07838754 12.64932488 +Pt 7.05904421 4.06262234 12.61699083 +Pt 2.81609704 6.52236049 12.59507075 +Pt 5.65389049 6.51813026 12.61383242 +Pt 8.47259757 6.52031773 12.62462146 +Pt -0.05591634 -0.03729493 14.92180029 +Pt 2.79148006 0.04750294 15.06600029 +Pt 5.60395197 -0.0651612 14.93416089 +Pt 1.41241303 2.42827131 14.90778885 +Pt 4.19685239 2.41081421 14.92242747 +Pt 7.022498 2.30761979 15.07744384 +Pt 2.80264327 4.86034169 14.92082842 +Pt 5.58814798 4.8574745 15.10461801 +Pt 8.54471168 4.81453388 14.94823474 +C 7.01797025 2.59915564 18.1979554 +C 7.08359454 3.11831575 16.96750037 +C 7.22821699 4.40589529 16.38248087 +H 7.09450242 3.24156928 19.07065351 +H 6.88575542 1.53737542 18.35973746 +C 6.12679606 6.33079689 16.45547963 +H 5.4904273 6.58090625 17.30911949 +H 7.05371694 5.56529178 17.04217513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 645, +label = "C=C(C)[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89494e-11,'m^2/(molecule*s)'), n=0.714301, Ea=(117.862,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02775, dn = +|- 0.00352625, dEa = +|- 0.0222082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01107631 1.62837934 12.65246872 +Pt 2.81937074 1.63172787 12.60161894 +Pt 5.67606964 1.632032 12.62243385 +Pt 1.42785207 4.04358049 12.63971484 +Pt 4.25025145 4.07813926 12.60222591 +Pt 7.07717151 4.06167265 12.61679488 +Pt 2.86666549 6.53092928 12.63889914 +Pt 5.65134983 6.53225964 12.60825563 +Pt 8.50887069 6.52117047 12.55761272 +Pt -0.0060944 -0.02338303 15.09891505 +Pt 2.88558604 -0.05147548 14.87012525 +Pt 5.65958637 -0.03197938 14.90010828 +Pt 1.4109109 2.4239021 15.09688487 +Pt 4.21024996 2.43810438 14.91385047 +Pt 6.965512 2.49266069 15.08064132 +Pt 2.82363567 4.88555476 14.95038334 +Pt 5.64366211 4.9021633 14.9311942 +Pt 8.50276402 4.89358792 14.89799954 +C 6.14086338 1.49174552 17.96248342 +C 7.36920179 3.67391086 17.7993345 +C 7.07310868 2.45489942 17.25995751 +H 6.32446598 1.50270432 19.04251043 +H 6.27240112 0.46908896 17.59875037 +H 5.10001603 1.77102085 17.77530704 +H 6.84599445 4.03335102 18.68420579 +H 8.15126503 4.31307312 17.39930407 +C 1.47494427 0.75466153 17.81033543 +C 0.80494997 1.13421097 16.51647294 +H 1.61500623 1.64797754 18.43061956 +H 0.85085365 0.04114681 18.36070548 +H 2.45400188 0.29640783 17.64019869 +H -0.29657621 1.82364021 16.93268123 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 646, +label = "CC(=O)[Pt] + C=[Pt] <=> C#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45328e-13,'m^2/(molecule*s)'), n=1.6724, Ea=(149.29,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02033, dn = +|- 0.00259298, dEa = +|- 0.0163305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00468811 1.6381236 12.63073862 +Pt 2.83880953 1.63345962 12.60990839 +Pt 5.68339363 1.64077555 12.61124769 +Pt 1.42992771 4.06254255 12.63095213 +Pt 4.2547633 4.08618036 12.59778341 +Pt 7.0866822 4.07516219 12.61073152 +Pt 2.86112708 6.54536598 12.63130176 +Pt 5.67260044 6.53891985 12.60640941 +Pt 8.50252968 6.54056801 12.58583009 +Pt -0.00636978 -0.04783386 15.01825333 +Pt 2.85775586 -0.00495932 14.96470121 +Pt 5.65427039 0.00445632 14.91902469 +Pt 1.44546239 2.49563106 15.03597355 +Pt 4.27242109 2.46587809 14.9230637 +Pt 7.0586609 2.47472008 15.04777024 +Pt 2.83348721 4.90862152 14.93320874 +Pt 5.67406534 4.88395277 14.92558879 +Pt 8.49369728 4.92356915 14.91087996 +O 6.47820407 1.34352844 17.76908931 +C 7.62269903 3.45708056 18.11378683 +C 7.32399086 2.14387571 17.41234023 +H 6.71118711 4.05854231 18.13832771 +H 7.9150557 3.2162551 19.14142607 +H 8.42145435 4.00878327 17.62230403 +C 1.04961767 1.02857448 16.32438466 +H 1.57430367 0.7297163 17.23729455 +H -0.07255441 1.62507754 16.97223748 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 647, +label = "NO[Pt] + C=[Pt] <=> C#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49326e-06,'m^2/(molecule*s)'), n=0.51761, Ea=(69.2536,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01762, dn = +|- 0.00225005, dEa = +|- 0.0141707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00557198 1.67007111 12.6396861 +Pt 2.80367597 1.67285359 12.61634174 +Pt 5.64511567 1.65914123 12.6053205 +Pt 1.39431192 4.10336052 12.62710788 +Pt 4.23198674 4.12408469 12.58987493 +Pt 7.05676323 4.08406461 12.65449239 +Pt 2.81398207 6.57970458 12.6052229 +Pt 5.63620833 6.58114432 12.61292645 +Pt 8.48812132 6.57896036 12.60113975 +Pt 0.01467376 0.06103534 15.01885214 +Pt 2.80829456 0.07172472 14.9296748 +Pt 5.5876904 0.07077986 15.03367015 +Pt 1.42363112 2.55974111 15.0609608 +Pt 4.1944401 2.55031495 14.90517936 +Pt 7.03413731 2.62893028 15.00825468 +Pt 2.81090689 4.97455157 14.90621702 +Pt 5.62020352 5.01272518 14.9320973 +Pt 8.46707365 5.02837173 14.92396793 +O 8.88000677 2.81571876 17.88496019 +N 10.00362322 2.57136253 17.25412119 +H 10.72247048 3.29254533 17.39172399 +H 10.38619338 1.62978424 17.41437518 +C 7.06015558 0.83337709 16.18102019 +H 7.05410134 0.56836195 17.24313517 +H 7.1508034 2.19534324 16.60396456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 648, +label = "[Pt]=CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5468e-13,'m^2/(molecule*s)'), n=1.42985, Ea=(203.862,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03091, dn = +|- 0.00392212, dEa = +|- 0.0247014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,D} +6 *1 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {5,D} +11 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *3 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05572224 1.57398927 12.70334541 +Pt 2.82016852 1.63241504 12.58701891 +Pt 5.64895318 1.65036641 12.65035953 +Pt 1.40732406 4.07288006 12.56693425 +Pt 4.2558727 4.09132331 12.59609525 +Pt 7.07784352 4.06726533 12.59991016 +Pt 2.82267055 6.53400279 12.6364826 +Pt 5.63716949 6.52384254 12.67027228 +Pt 8.48013731 6.55388653 12.56411096 +Pt -0.01281398 0.02984858 15.16374854 +Pt 2.83825501 0.02942838 14.91431049 +Pt 5.61432098 0.02821241 14.91559454 +Pt 1.37180326 2.4176706 14.91000166 +Pt 4.16779431 2.48401747 14.99910143 +Pt 7.09044424 2.45251144 15.13732614 +Pt 2.73790476 4.82502978 14.88421519 +Pt 5.80671191 4.90191337 15.05656004 +Pt 8.5506998 4.95194828 14.84385754 +C 5.28283473 3.54112351 17.43831991 +C 6.58375385 3.68004253 16.65667378 +C 4.37127028 4.08851964 16.33436215 +H 5.05515665 2.51970627 17.75857284 +H 5.28019515 4.19543777 18.31872147 +H 7.41719608 4.12436393 17.20286845 +O 3.88352249 6.64162815 16.89324343 +H 3.88914982 5.16383967 16.71777399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 649, +label = "CCC[Pt] + O=C=C[Pt] <=> CCCC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.38972e-07,'m^2/(molecule*s)'), n=-0.784159, Ea=(217.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07032, dn = +|- 0.00875538, dEa = +|- 0.0551411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00055133 1.61428938 12.62938922 +Pt 2.82846646 1.63545238 12.58903797 +Pt 5.66060727 1.63637633 12.59418863 +Pt 1.41006059 4.08767277 12.57938553 +Pt 4.25158321 4.0878485 12.60503802 +Pt 7.07181716 4.09219831 12.59750869 +Pt 2.84389128 6.54849544 12.6267302 +Pt 5.6355696 6.5402886 12.66485553 +Pt 8.48692542 6.53791356 12.58366253 +Pt -0.00914188 0.04094671 15.10445946 +Pt 2.84883265 0.00461353 14.91229966 +Pt 5.63554188 0.00063664 14.90885894 +Pt 1.4279961 2.48223292 14.91143775 +Pt 4.23884172 2.44730037 14.92714838 +Pt 7.07228145 2.46589307 14.9144204 +Pt 2.81717463 4.89801454 14.89969571 +Pt 5.68144819 4.85865512 14.98031125 +Pt 8.49886651 4.91007328 14.92617757 +C 5.75548429 4.66598399 18.96551628 +C 6.6899531 3.44014339 18.75149361 +C 5.38432346 5.31797122 17.68977732 +H 4.85878074 4.3341137 19.49616915 +H 6.28769893 5.38824669 19.59651501 +H 6.18172386 2.6772503 18.15940142 +H 6.95475315 3.02188062 19.72561058 +H 7.60268404 3.73099567 18.22934976 +H 6.08905 5.97407355 17.20464471 +H 4.44256429 5.09020332 17.21855473 +O 1.36476407 1.4660004 18.53552735 +C -0.1909278 0.09052477 17.14073295 +C 0.61237358 0.84240328 17.88643479 +H -1.13045987 -0.23052729 17.5791844 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 650, +label = "CN=[Pt] + O=CC=[Pt] <=> CN=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.73854e-06,'m^2/(molecule*s)'), n=0.277579, Ea=(156.123,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0353, dn = +|- 0.00446956, dEa = +|- 0.0281492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01815799 1.63808452 12.60258239 +Pt 2.84019564 1.68465254 12.58975159 +Pt 5.64733373 1.62879067 12.60504791 +Pt 1.37338703 4.11624996 12.66626503 +Pt 4.26167303 4.10060446 12.69906391 +Pt 7.06685353 4.06281283 12.63183953 +Pt 2.82302623 6.53033294 12.57573972 +Pt 5.6446592 6.52452423 12.57840462 +Pt 8.47712857 6.51556535 12.59566185 +Pt -0.02104947 -0.02205583 14.90632216 +Pt 2.7985868 0.06920803 14.83134661 +Pt 5.63190445 -0.05592904 14.88029635 +Pt 1.39298925 2.43730096 14.92727664 +Pt 4.21072099 2.45794338 14.99402908 +Pt 7.07067201 2.34801541 14.97466408 +Pt 2.79045574 4.91816767 14.94822878 +Pt 5.62539955 4.94409707 15.02533546 +Pt 8.49002847 4.85655602 15.09306235 +N 7.02866378 5.00679068 16.44944531 +C 7.05432767 5.733666 17.7132606 +H 7.85388145 5.32276978 18.33869687 +H 7.23970068 6.80461866 17.5654893 +H 6.09404019 5.60416337 18.22098459 +O 4.45834633 2.44835927 17.11142367 +C 5.64964474 2.44973577 17.61224711 +C 6.86708966 2.49885735 16.93966153 +H 5.66848825 2.41520248 18.70913182 +H 7.77127798 2.52908425 17.54099901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 651, +label = "C=CC=[Pt] + N#[Pt] <=> C=CC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0201e-11,'m^2/(molecule*s)'), n=0.676492, Ea=(177.919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03375, dn = +|- 0.00427602, dEa = +|- 0.0269303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.053729 1.66503883 12.64826111 +Pt 2.78350158 1.61411078 12.61023839 +Pt 5.65906328 1.66519672 12.6154601 +Pt 1.38809222 4.10015546 12.605739 +Pt 4.23340585 4.10732505 12.60601579 +Pt 7.05654115 4.10149502 12.61465524 +Pt 2.81232015 6.55626273 12.5856358 +Pt 5.64086726 6.53637668 12.65146156 +Pt 8.46759606 6.57111507 12.59935358 +Pt -0.05262639 0.03661119 14.92698156 +Pt 2.79680432 0.09748812 15.0850823 +Pt 5.66350138 0.05296457 14.90518153 +Pt 1.37666859 2.46381583 14.95408477 +Pt 4.14134183 2.44393678 14.87783491 +Pt 7.0739865 2.48383296 15.14788354 +Pt 2.78772748 4.93754184 14.9084569 +Pt 5.51292577 4.88386315 15.03725023 +Pt 8.57618782 4.9188873 14.90262124 +C 5.45638143 3.07600109 17.75455556 +C 5.90823085 3.36923103 18.98940764 +C 6.1483756 3.51298405 16.55833087 +H 4.54929339 2.48240825 17.64489262 +H 5.38257572 3.02594356 19.87150899 +H 6.81031468 3.95185388 19.13768765 +H 6.93333155 4.73332427 16.84743113 +N 7.17158585 5.6605042 16.091678 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 652, +label = "NC[Pt] + O=C=C[Pt] <=> NCC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.55219e-11,'m^2/(molecule*s)'), n=1.01731, Ea=(122.252,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01418, dn = +|- 0.00181423, dEa = +|- 0.011426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0116248 1.58981686 12.61546349 +Pt 2.81187377 1.59593134 12.59046982 +Pt 5.65474748 1.59866959 12.59263272 +Pt 1.41870709 4.05947393 12.62315244 +Pt 4.23162773 4.05157879 12.61239971 +Pt 7.03996131 4.06498457 12.63505238 +Pt 2.82610364 6.50446167 12.62191598 +Pt 5.64038625 6.50289642 12.62506812 +Pt 8.47907895 6.5027149 12.59157409 +Pt -0.03456052 -0.01883826 15.05564652 +Pt 2.80920039 -0.08925182 14.92344256 +Pt 5.60872008 -0.0848914 14.91734335 +Pt 1.38801829 2.36654654 14.94368313 +Pt 4.21050006 2.31254992 14.9048109 +Pt 7.05954636 2.35840944 14.93728388 +Pt 2.79206721 4.79492342 15.00210684 +Pt 5.63907401 4.76266907 15.00539672 +Pt 8.47431565 4.82002573 14.92928727 +N 5.61141655 5.34295697 19.33727213 +C 6.1541755 5.14471398 18.13256059 +H 6.62526132 5.9893383 17.65032633 +H 6.51895671 4.15462877 17.89846968 +H 5.21085481 6.24865091 19.54564966 +H 5.21062239 4.56518765 19.84107734 +O 3.71390716 7.04796405 17.90273152 +C 4.44997603 5.08738416 16.65044931 +C 4.05504695 6.46982215 16.8849277 +H 4.03759642 4.3088129 17.29436282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 653, +label = "CC(C)=[Pt] + C$[Pt] <=> CC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.00104e-07,'m^2/(molecule*s)'), n=0.377531, Ea=(284.872,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06755, dn = +|- 0.00842209, dEa = +|- 0.0530421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 C u0 p0 c0 {12,Q} +12 *2 X u0 p0 c0 {11,Q} +products: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00024504 1.64646093 12.67520569 +Pt 2.84484178 1.62275565 12.55909132 +Pt 5.7171347 1.63987404 12.60889395 +Pt 1.4695192 4.09148759 12.57729127 +Pt 4.29123287 4.11804683 12.61031335 +Pt 7.11647747 4.09620547 12.64198633 +Pt 2.84778287 6.57126201 12.66108902 +Pt 5.69664898 6.49394917 12.64793774 +Pt 8.55288674 6.56915007 12.60715467 +Pt 0.15532076 -0.03825294 14.9626413 +Pt 2.90903481 -0.01478286 14.91540137 +Pt 5.80728923 0.00170751 15.23539764 +Pt 1.52027053 2.45600877 14.90217019 +Pt 4.24151645 2.46848576 14.82002196 +Pt 7.30796126 2.53378389 15.17876153 +Pt 2.93219488 4.93688043 14.95063142 +Pt 5.76853559 4.89127345 15.26795326 +Pt 8.67456043 4.98139401 14.85682243 +C 7.37945409 4.16223976 17.83282968 +C 5.27177692 2.59933789 17.77667558 +C 6.50221061 3.69719535 16.69365429 +H 6.79665568 4.73744431 18.55979848 +H 8.16939031 4.80161632 17.43001262 +H 7.85407253 3.31827963 18.34191811 +H 5.96671045 2.17237328 18.49409901 +H 4.39906698 1.95010816 17.68801929 +H 4.85270511 3.55493246 18.1054613 +C 5.62582702 1.80722243 15.99544714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 654, +label = "CC(C)[Pt] + [Pt]C=N <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.04415e-12,'m^2/(molecule*s)'), n=0.65936, Ea=(144.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01716, dn = +|- 0.00219209, dEa = +|- 0.0138057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00304491 1.62770534 12.67217314 +Pt 2.8372316 1.64684669 12.5798772 +Pt 5.68147273 1.65074604 12.65025527 +Pt 1.44390736 4.11449579 12.63493815 +Pt 4.24130333 4.10539374 12.59607066 +Pt 7.10439504 4.04654862 12.62066715 +Pt 2.82554434 6.55668642 12.59184907 +Pt 5.66742412 6.56101463 12.58240804 +Pt 8.50707725 6.56676437 12.61951148 +Pt 0.00124622 0.04143648 14.94638905 +Pt 2.80518042 0.04627085 14.93384098 +Pt 5.57530613 0.05381684 15.01326749 +Pt 1.43231535 2.49528785 14.90370564 +Pt 4.22156152 2.50157213 14.89920015 +Pt 7.07641965 2.5432576 15.19485895 +Pt 2.79213123 4.94212669 15.00107639 +Pt 5.69365767 4.9348944 14.86194002 +Pt 8.45815402 4.95550662 14.92858438 +C 8.35248449 2.23679731 17.95409349 +C 5.91767271 2.91949456 17.98092418 +C 7.05258607 2.31781171 17.18803051 +H 8.17483457 1.93264575 18.99316426 +H 8.80813202 3.23570599 17.96621727 +H 9.0779861 1.5646401 17.49345886 +H 5.91919492 2.54986422 19.0133536 +H 6.07262914 4.00730923 18.01277439 +H 4.94047719 2.74327822 17.52681001 +H 6.64591485 0.92117246 17.181181 +N 7.5634789 -0.94229594 16.60280795 +C 6.38280929 -0.24885009 16.86817605 +H 5.74600522 -0.63844874 17.67084139 +H 8.10197871 -1.32276417 17.37868351 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 655, +label = "ON=[Pt] + vacantX <=> ON=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50414e-08,'m^2/(molecule*s)'), n=1.01604, Ea=(67.4315,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00442, dn = +|- 0.000568727, dEa = +|- 0.00358183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00639767 1.61725899 12.58493352 +Pt 2.81806496 1.63623494 12.56829379 +Pt 5.64407464 1.61750027 12.58423334 +Pt 1.37632725 4.093802 12.65455684 +Pt 4.2545093 4.09422302 12.65327524 +Pt 7.0660729 4.07587719 12.6186713 +Pt 2.81936643 6.5225868 12.58953226 +Pt 5.65143129 6.50689976 12.61026287 +Pt 8.47883781 6.50713774 12.61160924 +Pt -0.03442002 -0.05158117 14.91705191 +Pt 2.80418046 0.02690036 14.87725749 +Pt 5.64471199 -0.05123382 14.91379175 +Pt 1.40301194 2.38123263 14.93220437 +Pt 4.20317895 2.38140209 14.92920847 +Pt 7.05200241 2.3390389 14.88019902 +Pt 2.80187115 4.85668858 14.93613658 +Pt 5.54433955 4.80841021 15.06549388 +Pt 8.55873818 4.81639833 15.08429349 +O 7.08813563 5.47058654 17.5979941 +N 7.04552525 4.94103963 16.3308361 +H 6.1550609 5.59249432 17.86722045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 656, +label = "ON=[Pt] + O=C=C=[Pt] <=> ON=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.59781e-06,'m^2/(molecule*s)'), n=0.133471, Ea=(171.94,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02436, dn = +|- 0.00310076, dEa = +|- 0.0195285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {6,D} +4 *2 N u0 p1 c0 {2,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00485566 1.61663179 12.63754414 +Pt 2.83370814 1.62222311 12.58148259 +Pt 5.67538131 1.62200796 12.64235828 +Pt 1.41591683 4.0737459 12.58896458 +Pt 4.24991145 4.07563321 12.59179271 +Pt 7.08138772 4.03608273 12.63351781 +Pt 2.83256537 6.5273299 12.60213133 +Pt 5.65390596 6.53740242 12.61537295 +Pt 8.50801985 6.53807494 12.61648666 +Pt 0.071604 -0.09395388 14.99192748 +Pt 2.8348877 -0.03594787 14.92214102 +Pt 5.61069627 -0.07327003 14.99986751 +Pt 1.43338715 2.4192948 14.90453493 +Pt 4.21841403 2.42156149 14.90856205 +Pt 7.04747949 2.48574588 15.0851723 +Pt 2.82826732 4.81835736 14.92230452 +Pt 5.67183993 4.87070164 14.92561136 +Pt 8.49066369 4.868257 14.92166764 +O 6.14196388 2.45911961 17.73577754 +N 7.22509122 2.0502122 17.00061935 +H 6.3497338 2.19614555 18.65577624 +O -1.56030614 -0.6558407 18.78139811 +C -1.46680233 -0.46385422 17.62687729 +C -1.39471618 -0.07578387 16.35972013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 657, +label = "CC(C)=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.42746e-09,'m^2/(molecule*s)'), n=0.860317, Ea=(141.1,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04088, dn = +|- 0.00516268, dEa = +|- 0.0325144 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {11,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01714823 1.63139975 12.65191164 +Pt 2.82610127 1.59863902 12.57919132 +Pt 5.69299519 1.63319326 12.60923415 +Pt 1.44830525 4.07672194 12.56514816 +Pt 4.27631065 4.07901565 12.63037772 +Pt 7.08478784 4.07869635 12.63183832 +Pt 2.82381309 6.54739149 12.63714481 +Pt 5.67970589 6.49265213 12.66846257 +Pt 8.50898993 6.54911896 12.61180764 +Pt 0.05929203 -0.03549944 14.96437366 +Pt 2.77787967 -0.0752798 15.02919644 +Pt 5.80848539 0.00247846 15.05343432 +Pt 1.46094884 2.44865857 14.89474558 +Pt 4.25555741 2.43479213 14.87458986 +Pt 7.19166026 2.49883354 15.10602162 +Pt 2.91713633 4.89566791 14.91944024 +Pt 5.76990723 4.83332613 15.23223128 +Pt 8.62760881 4.92065815 14.83872556 +C 7.68848102 4.14501008 17.67232523 +C 5.45902489 3.14439532 17.70489072 +C 6.48940177 3.682608 16.84681792 +H 7.38129709 4.94224074 18.35557309 +H 8.53078365 4.52347994 17.0796022 +H 8.06709842 3.30254028 18.2627274 +H 5.71451563 3.0358907 18.76115851 +H 4.41904058 3.39291911 17.52530333 +H 5.21969089 1.77943681 17.20946259 +O 2.95745087 0.24060588 17.97454193 +C 3.45002307 0.4146321 16.89457792 +C 4.64887017 1.04377953 16.36037208 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 658, +label = "CN[Pt] + N[Pt] <=> N=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.55237e-08,'m^2/(molecule*s)'), n=0.634705, Ea=(251.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08734, dn = +|- 0.0107884, dEa = +|- 0.067945 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02731182 1.65670796 12.65576982 +Pt 2.82029679 1.63786314 12.55147297 +Pt 5.69470796 1.65230415 12.59378514 +Pt 1.45570143 4.10033127 12.59993035 +Pt 4.25504897 4.12830258 12.64971628 +Pt 7.1017134 4.09399748 12.59166169 +Pt 2.851172 6.52855122 12.65670744 +Pt 5.66343608 6.52966958 12.65619576 +Pt 8.51373401 6.57136921 12.57580851 +Pt 0.06131751 0.06019593 14.95946858 +Pt 2.8926641 0.05671111 14.93211318 +Pt 5.71512716 0.07433281 14.93440329 +Pt 1.47014733 2.47313564 14.91498391 +Pt 4.24163468 2.4362163 14.81128546 +Pt 7.16247844 2.49665092 15.12229937 +Pt 2.87636176 4.96828955 15.11820108 +Pt 5.82382534 4.96745795 14.98630585 +Pt 8.62310758 4.99302976 14.85099901 +N 6.48008165 3.79200897 16.57500203 +C 4.70723354 4.07209434 17.70622827 +H 4.91750903 5.09262264 17.46465651 +H 4.34616203 3.34074959 17.01100871 +H 4.81525049 3.76673534 18.74451507 +H 7.2800763 4.25803842 17.02348568 +N 11.20634768 4.82775993 17.19759158 +H 10.46981086 4.16641738 17.44427007 +H 10.95461031 5.73261744 17.59602645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 659, +label = "[Pt]CCC#[Pt] + O[Pt] <=> [Pt]=CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.74899e-14,'m^2/(molecule*s)'), n=1.54628, Ea=(93.2748,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01126, dn = +|- 0.00144245, dEa = +|- 0.00908451 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00731163 1.62656738 12.64811869 +Pt 2.86564482 1.6314803 12.60224412 +Pt 5.68599402 1.64779885 12.6441163 +Pt 1.42464328 4.08092345 12.57352603 +Pt 4.26618933 4.07929347 12.61372618 +Pt 7.08520665 4.06893112 12.64693205 +Pt 2.85157272 6.54222264 12.60095155 +Pt 5.65737299 6.52897553 12.65113539 +Pt 8.50231616 6.53066286 12.57248592 +Pt 0.06928154 -0.04835392 14.99808335 +Pt 2.88866685 -0.01472526 14.92490323 +Pt 5.67735133 -0.02500093 14.88942506 +Pt 1.47699703 2.45041915 14.88353357 +Pt 4.20908051 2.41032712 15.0424158 +Pt 7.19126019 2.45651109 15.15239057 +Pt 2.82548766 4.89979996 14.89936221 +Pt 5.69277437 4.9300063 15.05196351 +Pt 8.56254158 4.93378559 14.9142914 +C 5.96669371 3.06989502 17.5970698 +C 7.35214685 2.55693481 17.23043341 +C 5.55869383 3.29970982 16.15991918 +H 5.32000769 2.31481604 18.05674698 +H 5.94188263 3.98305891 18.2035747 +H 8.16486148 3.20812714 17.56513894 +H 7.84908367 1.067402 17.31078661 +O -0.14510885 0.10057692 17.21886598 +H -0.78804201 -0.57618682 17.49141027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 660, +label = "CC=C[Pt] + O=C[Pt] <=> CC=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.19878e-12,'m^2/(molecule*s)'), n=0.953764, Ea=(129.707,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00486, dn = +|- 0.000625166, dEa = +|- 0.00393728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,D} +11 *2 C u0 p0 c0 {10,D} {12,S} {13,S} +12 H u0 p0 c0 {11,S} +13 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *1 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04617442 1.63312928 12.6257582 +Pt 2.8519199 1.64691891 12.67146028 +Pt 5.63742062 1.62162053 12.62342195 +Pt 1.40073124 4.06339823 12.57831593 +Pt 4.24332022 4.05666805 12.6457503 +Pt 7.05224064 4.06647371 12.60652996 +Pt 2.81716985 6.51530277 12.5732541 +Pt 5.63601087 6.51233899 12.59937335 +Pt 8.46909075 6.52227093 12.57797437 +Pt -0.05234753 -0.04884464 14.91443619 +Pt 2.76316166 -0.07306165 14.90684481 +Pt 5.62336255 -0.09903738 14.88454641 +Pt 1.33608013 2.40485864 14.92347729 +Pt 4.16072186 2.34819584 15.16034466 +Pt 7.01144217 2.39571154 15.01477531 +Pt 2.7803998 4.85601789 14.89214227 +Pt 5.6462082 4.91511619 15.01622418 +Pt 8.47412192 4.85591249 14.89118576 +C 4.80987041 5.01542678 17.9333101 +C 5.77586826 4.26719926 17.02548911 +C 5.64664493 2.82806939 16.69894665 +H 3.77218477 4.94627422 17.61124483 +H 4.88081378 4.59742874 18.94603757 +H 5.10073026 6.06684784 17.97574736 +H 6.80583786 4.46778178 17.33668162 +H 6.22955587 2.10121195 17.28412102 +O 3.28792308 2.47807394 18.00131845 +C 4.08942859 1.92446008 17.28323175 +H 4.4350809 0.88763247 17.43136116 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 661, +label = "C=C=C[Pt] + [Pt]C=N <=> C=C=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71685e-13,'m^2/(molecule*s)'), n=1.17413, Ea=(85.1761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00816, dn = +|- 0.00104742, dEa = +|- 0.0065966 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 N u0 p1 c0 {3,D} {10,S} +2 *1 C u0 p0 c0 {3,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00330614 1.60509909 12.5914907 +Pt 2.85533748 1.6388904 12.64631926 +Pt 5.64186474 1.65297181 12.61208408 +Pt 1.39612905 4.08008902 12.56319876 +Pt 4.25617371 4.09664104 12.62061645 +Pt 7.06866824 4.13975372 12.58511401 +Pt 2.8140979 6.56120705 12.60365382 +Pt 5.61968366 6.52295264 12.73308382 +Pt 8.51603463 6.58157072 12.65147012 +Pt 0.04084187 -0.07052497 15.07673479 +Pt 2.80674899 -0.03970021 14.98631381 +Pt 5.64121709 0.07737332 15.08575306 +Pt 1.37315891 2.44921016 14.89085638 +Pt 4.09384363 2.43736618 15.04436414 +Pt 7.15634311 2.50371968 14.81032496 +Pt 2.74991636 4.92736833 14.83056772 +Pt 5.63266656 4.85190746 15.17155532 +Pt 8.49267143 4.95006541 14.91496409 +C 4.09543935 2.99554215 17.16264917 +C 5.37029841 3.3185202 16.62955871 +C 6.58671545 2.61139047 16.73314487 +H 4.0090671 2.12674866 17.8117575 +H 3.3497047 3.76638856 17.31457469 +H 7.31233361 2.79133267 17.52406362 +N 7.72382885 0.11683652 16.95025032 +C 6.45552455 0.49337072 16.91562509 +H 5.84152813 0.40489325 17.81651032 +H 8.15678539 -0.22478824 17.80257553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 662, +label = "ON[Pt] + vacantX <=> N=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42244e-14,'m^2/(molecule*s)'), n=1.62716, Ea=(27.3292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01637, dn = +|- 0.00209208, dEa = +|- 0.0131759 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {4,D} +4 *3 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03568075 1.64955604 12.67498043 +Pt 2.80174633 1.61707931 12.56068806 +Pt 5.6759847 1.64322621 12.59998527 +Pt 1.43002998 4.08767576 12.59514981 +Pt 4.26158873 4.09227897 12.59921463 +Pt 7.09828508 4.09705655 12.62329374 +Pt 2.83949943 6.5418366 12.60531815 +Pt 5.65842495 6.50009639 12.67368188 +Pt 8.50330071 6.54924436 12.59515348 +Pt 0.02502166 0.01515263 14.96141984 +Pt 2.86635274 0.02217615 14.92994602 +Pt 5.69894251 0.03254638 14.9286437 +Pt 1.45189955 2.46966511 14.93048278 +Pt 4.21008889 2.42936381 14.85358121 +Pt 7.11316799 2.48810505 15.06332018 +Pt 2.87739708 4.91638284 14.92887331 +Pt 5.70910648 4.92080352 15.05615122 +Pt 8.61364585 4.97259036 14.96530039 +O 7.22650935 4.1904015 17.52995566 +N 6.37613885 3.69474934 16.66973695 +H 5.59976389 3.250872 17.17401679 +H 8.23576016 4.76602944 16.54580828 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 663, +label = "CC=C[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02474e-10,'m^2/(molecule*s)'), n=0.440865, Ea=(115.23,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02475, dn = +|- 0.00314981, dEa = +|- 0.0198375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00539216 1.61853855 12.6233353 +Pt 2.84386891 1.6269477 12.55390823 +Pt 5.6871606 1.63065768 12.59564148 +Pt 1.43698796 4.10026576 12.55245013 +Pt 4.28910873 4.10949568 12.61479358 +Pt 7.08168245 4.06685278 12.67849759 +Pt 2.86758121 6.56992411 12.65865488 +Pt 5.64749612 6.52941731 12.71210429 +Pt 8.53195605 6.54176687 12.602824 +Pt 0.21308068 -0.03892817 15.21052062 +Pt 2.9039482 -0.00395675 14.88830922 +Pt 5.5857617 -0.01750219 15.00486977 +Pt 1.47878024 2.50690179 14.83665306 +Pt 4.22818693 2.46731472 14.85418275 +Pt 7.1123245 2.54566276 15.00934295 +Pt 2.84657066 4.89926261 14.87464595 +Pt 5.68046278 4.8657847 15.23907835 +Pt 8.54772463 4.92213377 14.90611792 +C 3.75199726 3.74939032 18.21717208 +C 5.14169933 4.30791326 18.23020044 +C 5.92318703 4.75213513 17.23466878 +H 3.75633102 2.67448413 18.44050162 +H 3.13399221 4.22932398 18.9849557 +H 3.26505445 3.8822276 17.2481024 +H 5.5919763 4.37324079 19.22409344 +H 6.91696706 5.11649179 17.49433576 +C 7.71198566 0.16237689 17.16235272 +C 9.03755222 0.60023555 17.3740952 +C 6.91273012 0.82701279 16.1695034 +H 7.35071049 -0.76287794 17.59600135 +H 9.70966035 -0.02760264 17.94334627 +H 9.29001832 1.65233251 17.29893036 +H 6.89458912 2.25034436 16.61110711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 664, +label = "OO[Pt] + N=[Pt] <=> N#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.75861e-13,'m^2/(molecule*s)'), n=1.42403, Ea=(65.2046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01446, dn = +|- 0.00184999, dEa = +|- 0.0116512 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01943725 1.65979519 12.63747382 +Pt 2.83304329 1.60187125 12.625928 +Pt 5.68819818 1.6594362 12.63672775 +Pt 1.41908153 4.08920943 12.60164468 +Pt 4.24991926 4.08861587 12.60208909 +Pt 7.08181768 4.10269125 12.59258336 +Pt 2.83375831 6.54594407 12.59350093 +Pt 5.66878481 6.56295514 12.60507543 +Pt 8.49463682 6.56472435 12.6077376 +Pt -0.01780649 0.03741489 14.92058608 +Pt 2.84239353 0.04422772 15.16015004 +Pt 5.69941194 0.04199092 14.92598498 +Pt 1.46027713 2.4430053 14.92987938 +Pt 4.22436678 2.44608593 14.93058201 +Pt 7.0979066 2.49088898 15.04411765 +Pt 2.83758561 4.92012553 14.92156047 +Pt 5.55958977 4.90795759 14.90776038 +Pt 8.61059671 4.9065952 14.91055425 +O 6.10665258 2.93004081 18.01989821 +O 7.16029853 3.33672626 17.11096937 +H 5.29252603 3.1289551 17.50920153 +N 7.08322599 5.54715783 16.03797955 +H 7.09050403 4.62996882 16.85928276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 665, +label = "[Pt]=CCC=[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44526e-10,'m^2/(molecule*s)'), n=1.45867, Ea=(83.4786,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01449, dn = +|- 0.00185313, dEa = +|- 0.011671 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0168992 1.62180894 12.63433173 +Pt 2.82915218 1.63287991 12.61329632 +Pt 5.68385473 1.62561024 12.64318213 +Pt 1.37696024 4.03726576 12.64175004 +Pt 4.25365107 4.08671365 12.56862286 +Pt 7.07980976 4.07721694 12.60360395 +Pt 2.76793469 6.51548777 12.57082404 +Pt 5.67046536 6.55633814 12.62052489 +Pt 8.46632915 6.59722542 12.72723543 +Pt -0.09408967 -0.1599293 14.87384612 +Pt 2.81470879 0.02797817 15.18108191 +Pt 5.69888138 -0.02105482 15.2052415 +Pt 1.44257785 2.44997974 15.01329834 +Pt 4.29864021 2.45911601 14.8936264 +Pt 7.06608282 2.5245076 15.03603947 +Pt 2.81377023 4.80679155 14.85863288 +Pt 5.66856885 4.91612887 14.90037104 +Pt 8.48363378 4.95953385 14.93707596 +C 7.67888849 1.05493881 17.44847492 +C 7.38702898 2.3492263 16.92416371 +C 7.26483075 -0.10516386 16.59991524 +H 7.5650319 0.92800218 18.53146499 +H 8.94461386 1.06158569 17.27310667 +H 7.42704481 3.21927768 17.57878608 +H 7.22612343 -1.04174748 17.15818739 +O 2.64919779 1.72633629 17.62419527 +N 1.83417142 1.20094274 16.61793149 +H 3.45999784 2.0705894 17.17287999 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 666, +label = "O=C=C[Pt] + O=C[Pt] <=> O=C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.20895e-12,'m^2/(molecule*s)'), n=1.03101, Ea=(126.359,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00525, dn = +|- 0.000674444, dEa = +|- 0.00424763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0376958 1.63085761 12.59525233 +Pt 2.83631627 1.65526187 12.65361179 +Pt 5.63172564 1.65023501 12.63518085 +Pt 1.37769188 4.08405569 12.58438036 +Pt 4.21476964 4.08143892 12.62266255 +Pt 7.04024901 4.07850891 12.61564222 +Pt 2.79808696 6.5458961 12.58177175 +Pt 5.6266244 6.50454082 12.62770298 +Pt 8.460811 6.54492549 12.58203905 +Pt -0.08996405 0.00974923 14.9312797 +Pt 2.73132552 -0.01987857 14.91318616 +Pt 5.57479381 -0.00109151 14.90519209 +Pt 1.30080862 2.45301259 14.91691158 +Pt 4.0778312 2.4475936 15.09809832 +Pt 7.06746708 2.42929943 15.02541581 +Pt 2.70667182 4.93747393 14.8952256 +Pt 5.54803773 4.91950184 15.018443 +Pt 8.42099006 4.9308346 14.90449556 +O 7.18958634 2.83567417 17.89448384 +C 5.19405482 3.5618926 16.67697344 +C 6.52846867 2.97609233 16.90388665 +H 4.84530217 4.30112651 17.40837232 +O 4.37685054 1.30761181 17.82471655 +C 3.97409767 2.30849183 17.27656639 +H 3.09107159 2.88104473 17.59623723 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 667, +label = "NC#[Pt] + C#[Pt] <=> C$[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50056e-06,'m^2/(molecule*s)'), n=0.368026, Ea=(250.662,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01785, dn = +|- 0.00227981, dEa = +|- 0.0143582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,T} +6 *3 C u0 p0 c0 {7,S} {8,T} +7 *4 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03811192 1.65960494 12.64778706 +Pt 2.8191851 1.60536618 12.62735895 +Pt 5.67952808 1.65701917 12.64452373 +Pt 1.40563383 4.0814943 12.5969247 +Pt 4.23913046 4.08054369 12.59723116 +Pt 7.06741405 4.08956758 12.61329398 +Pt 2.82289287 6.53738843 12.59712091 +Pt 5.65571154 6.56120144 12.61300763 +Pt 8.48081379 6.55988172 12.60872037 +Pt -0.04988205 0.03125006 14.92792891 +Pt 2.81113398 -0.02682494 15.19684873 +Pt 5.66989981 0.0284246 14.92705347 +Pt 1.42283082 2.42947328 14.93692073 +Pt 4.19416284 2.42757203 14.92953523 +Pt 7.05568726 2.45071665 15.1800128 +Pt 2.81221909 4.89932771 14.91765329 +Pt 5.56468463 4.92631383 14.93784444 +Pt 8.55394747 4.91911364 14.93220266 +N 6.6751578 2.24460896 18.055536 +C 6.95429231 3.02612113 17.03942898 +H 6.48691779 1.25000999 17.93961829 +H 6.61051135 2.61568144 18.99611469 +C 7.06819805 5.52001938 16.11341237 +H 7.04949763 4.59452667 17.02464105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 668, +label = "CCO[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40128e-18,'m^2/(molecule*s)'), n=1.51557, Ea=(-10.7169,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01533, dn = +|- 0.00195964, dEa = +|- 0.0123417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01941501 1.66215663 12.61842399 +Pt 2.83771 1.64204184 12.62801821 +Pt 5.69326966 1.65634358 12.602872 +Pt 1.44448816 4.07978283 12.61853502 +Pt 4.26708664 4.11176091 12.56611495 +Pt 7.10153944 4.08818101 12.61593369 +Pt 2.87145061 6.55489978 12.59912764 +Pt 5.69765545 6.58095638 12.64058434 +Pt 8.48078129 6.57099818 12.62528691 +Pt 0.01000831 0.04954687 14.98564696 +Pt 3.01958655 -0.03653174 15.14045261 +Pt 5.74583963 0.00166487 14.88496515 +Pt 1.4628988 2.47006189 15.05824999 +Pt 4.27106815 2.52539485 14.85732291 +Pt 7.04342148 2.54990733 14.97953378 +Pt 2.87763659 4.93097788 14.93227169 +Pt 5.6724243 4.9539878 14.87929778 +Pt 8.58409244 4.91674411 14.91344761 +O 7.25040475 2.25482563 17.13972761 +C 7.33174759 3.35834979 18.05921195 +C 5.95087443 3.79720576 18.51869703 +H 7.91861218 2.99997637 18.91585396 +H 7.8828747 4.19179265 17.6010636 +H 5.3531075 4.1568493 17.67600386 +H 5.41835002 2.96774899 18.99107986 +H 6.04397866 4.60728915 19.24910742 +C 1.92328355 0.24666399 17.11002887 +C 3.31007986 0.51879665 17.25190811 +C 0.94446349 1.1085434 16.49986079 +H 1.54238654 -0.67695585 17.54121651 +H 3.9296328 -0.19422074 17.78478141 +H 3.66306107 1.54465956 17.26399182 +H -0.1521747 1.67450398 17.0325001 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 669, +label = "CC[Pt] + CC=[Pt] <=> C=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49714e-19,'m^2/(molecule*s)'), n=2.3375, Ea=(273.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03218, dn = +|- 0.00408078, dEa = +|- 0.0257006 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 *3 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01530413 1.67159497 12.56497356 +Pt 2.83483836 1.64564799 12.59188666 +Pt 5.66489102 1.61323702 12.66062423 +Pt 1.38912338 4.09697981 12.56665078 +Pt 4.27482374 4.08636839 12.61117468 +Pt 7.04038527 4.12171258 12.66520229 +Pt 2.81943926 6.55537794 12.59758424 +Pt 5.68907877 6.53019084 12.60258146 +Pt 8.5280685 6.56605519 12.66280671 +Pt 0.04909298 0.06924132 14.79981814 +Pt 2.86387511 0.03039434 14.92566717 +Pt 5.75984321 -0.02184122 15.25376219 +Pt 1.41933279 2.47242085 14.91221622 +Pt 4.25750358 2.44613112 14.9368727 +Pt 7.07947831 2.49202365 14.9323521 +Pt 2.80714192 4.86586073 14.81499898 +Pt 5.59878972 4.96433152 15.23199311 +Pt 8.48392547 4.91696399 14.93073546 +C 3.56813175 6.20350836 17.59741073 +C 5.24449519 5.19816008 17.17511389 +H 3.05902907 5.34637493 17.16440554 +H 4.06440613 6.97551385 17.00447966 +H 3.63067374 6.26795244 18.68007364 +H 4.99730364 4.28366646 17.71078522 +H 5.93512874 5.8615625 17.6925424 +C 5.14525 -0.73218978 18.13608207 +C 6.1776329 -0.12044663 17.22303292 +H 4.23513098 -0.12338998 18.07828331 +H 4.87968438 -1.75136735 17.84881829 +H 5.49015138 -0.72760449 19.17653929 +H 6.5688397 0.83499785 17.57405137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 670, +label = "[Pt]=CCC=[Pt] + OC=[Pt] <=> OC#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46292e-13,'m^2/(molecule*s)'), n=1.50528, Ea=(166.141,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01243, dn = +|- 0.0015912, dEa = +|- 0.0100214 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {14,D} +12 *4 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *3 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01597965 1.62239508 12.63623339 +Pt 2.79713504 1.65567692 12.65005862 +Pt 5.67422407 1.66066705 12.62696243 +Pt 1.42509741 4.08268993 12.65884862 +Pt 4.2103576 4.09119512 12.63973973 +Pt 7.06453356 4.07171816 12.59491994 +Pt 2.81007762 6.5106389 12.6139231 +Pt 5.62791305 6.54093441 12.62710013 +Pt 8.46547032 6.55711903 12.54944604 +Pt -0.04404193 -0.06094869 14.96546702 +Pt 2.8114247 -0.0231271 14.92332073 +Pt 5.59337234 -0.01963442 14.86096438 +Pt 1.34846355 2.38557681 15.09248668 +Pt 4.2526789 2.39568529 14.93503313 +Pt 7.07683563 2.47455026 15.13552935 +Pt 2.77044235 4.78528402 15.13882517 +Pt 5.66743331 4.8700318 14.92544789 +Pt 8.4496808 4.9508824 14.8604961 +C 8.54545855 1.29052583 17.60697327 +C 8.5153891 2.48850121 16.652166 +C 7.87526625 0.13607814 16.89423621 +H 9.58810091 1.06699954 17.86147717 +H 8.01925793 1.54772212 18.53887071 +H 8.53094757 3.44294348 17.18468065 +H 6.78445696 0.14947041 17.04613379 +O 2.73635019 4.22979605 17.99328576 +C 3.20397683 4.93228206 16.97715117 +H 3.72680624 6.14765909 17.2430159 +H 3.08225878 4.55961981 18.8424999 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 671, +label = "N[Pt] + C#[Pt] <=> N=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.21865e-08,'m^2/(molecule*s)'), n=0.739523, Ea=(213.242,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01376, dn = +|- 0.00176113, dEa = +|- 0.0110916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *2 X u0 p0 c0 {5,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04103448 1.62784362 12.6398079 +Pt 2.82513273 1.61947452 12.57042901 +Pt 5.67457942 1.63432547 12.6332551 +Pt 1.46648453 4.08563693 12.61451649 +Pt 4.27443709 4.08374994 12.63230746 +Pt 7.12166273 4.07663441 12.5936478 +Pt 2.84658211 6.49842396 12.6531028 +Pt 5.66255421 6.51443775 12.63107703 +Pt 8.51918755 6.54446086 12.5903546 +Pt 0.02833428 0.01521829 14.96785763 +Pt 2.88105945 -0.00167471 14.92589231 +Pt 5.73789233 0.00698658 14.94830452 +Pt 1.37467009 2.42771535 14.89966086 +Pt 4.13107984 2.33899895 14.90024022 +Pt 7.10216075 2.48234727 15.09984862 +Pt 2.99316291 4.89092226 15.18639486 +Pt 5.84812219 5.02121974 14.92001863 +Pt 8.66532424 4.95636575 14.89255056 +N 6.22126872 3.76320035 16.49751423 +H 6.88825466 4.14183197 17.18084965 +H 4.94383287 3.59640471 16.80889827 +C 3.63321977 3.47607086 16.48680778 +H 2.93562455 3.17209631 17.27657774 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 672, +label = "O=CC=[Pt] + N[Pt] <=> N=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39106e-08,'m^2/(molecule*s)'), n=0.649191, Ea=(128.362,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01327, dn = +|- 0.00169892, dEa = +|- 0.0106997 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01354496 1.58848527 12.61359245 +Pt 2.81719201 1.59454264 12.5711277 +Pt 5.67362696 1.60308832 12.6332767 +Pt 1.39272953 4.05283185 12.56730641 +Pt 4.24958537 4.05491246 12.59393105 +Pt 7.06039886 4.07789257 12.58887619 +Pt 2.81705299 6.50830456 12.60751485 +Pt 5.61493931 6.50089391 12.72731373 +Pt 8.49830796 6.54352529 12.64566365 +Pt -0.05791946 -0.09088082 15.07451668 +Pt 2.80423849 -0.05157472 14.97004906 +Pt 5.60720992 -0.12367966 15.03194055 +Pt 1.40804556 2.36547757 14.89554117 +Pt 4.19911574 2.34676766 14.88009078 +Pt 7.09274401 2.52103697 14.93540461 +Pt 2.78738454 4.75193703 14.86861316 +Pt 5.60935529 4.85477808 15.03078337 +Pt 8.47990047 4.86396753 14.9055177 +O 5.54445949 4.37083906 17.20727225 +C 6.34667996 3.5168349 17.68765859 +C 7.15724955 2.5699034 16.99540612 +H 6.39837096 3.50413821 18.78862282 +H 8.16162303 2.52406155 17.43370766 +N 6.98339234 6.866e-05 16.54753999 +H 7.00090413 -0.8415677 17.13653005 +H 6.90678061 1.27726578 17.06292838 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 673, +label = "O[Pt] + N=[Pt] <=> N#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45292e-13,'m^2/(molecule*s)'), n=1.34595, Ea=(43.8259,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02489, dn = +|- 0.00316801, dEa = +|- 0.019952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,D} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0390096 1.64824495 12.63261379 +Pt 2.81359179 1.59334045 12.62545009 +Pt 5.67237075 1.65418127 12.64578161 +Pt 1.39703849 4.07886502 12.59820792 +Pt 4.22809109 4.07905839 12.5997328 +Pt 7.05894485 4.09299366 12.59148358 +Pt 2.81416533 6.53763956 12.59113734 +Pt 5.64868233 6.55394273 12.61028834 +Pt 8.47314253 6.5561224 12.60444525 +Pt -0.06915095 0.02583219 14.92286176 +Pt 2.789726 0.02914827 15.17557718 +Pt 5.6469385 0.02013195 14.91973345 +Pt 1.40438562 2.42442144 14.92633028 +Pt 4.16801935 2.42557611 14.9283486 +Pt 7.02562062 2.48363464 15.05489817 +Pt 2.79244834 4.90352646 14.91494772 +Pt 5.50911832 4.89219086 14.91046549 +Pt 8.56454743 4.89135956 14.89835911 +O 6.99615059 3.27635034 17.09427184 +H 7.80596043 2.98047889 17.53993934 +N 7.04000916 5.52659746 16.03523329 +H 7.04920692 4.63292586 16.83896 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 674, +label = "CC(O)[Pt] + O=CC=[Pt] <=> CC(O)=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44664e-13,'m^2/(molecule*s)'), n=1.74955, Ea=(89.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02514, dn = +|- 0.00319924, dEa = +|- 0.0201487 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01983818 1.62569839 12.64955771 +Pt 2.83336845 1.62864378 12.59153326 +Pt 5.68221089 1.64717042 12.63451818 +Pt 1.4137052 4.10114302 12.56519907 +Pt 4.24602963 4.08867617 12.57837652 +Pt 7.08108567 4.06062521 12.63221019 +Pt 2.84788156 6.54920931 12.6157619 +Pt 5.6547497 6.54775837 12.62403648 +Pt 8.468304 6.55730378 12.61082744 +Pt -0.01415003 -0.00843218 15.03355687 +Pt 2.84659278 0.0114263 14.9785242 +Pt 5.65520005 -0.00939023 14.90579339 +Pt 1.4252633 2.50307897 14.86063718 +Pt 4.2456836 2.47424174 14.89955328 +Pt 7.07044876 2.47198486 15.1573424 +Pt 2.82632827 4.89790753 14.91339957 +Pt 5.66205253 4.89398403 14.90065465 +Pt 8.5141353 4.9150097 14.91195074 +O 7.90337441 3.46793456 17.81024006 +C 6.02659598 2.07407499 18.06098326 +C 7.23160329 2.43209361 17.22282047 +H 5.27591955 2.86538357 17.96593309 +H 6.31931819 2.00130996 19.11405261 +H 5.57888963 1.13590847 17.73420167 +H 8.00085574 1.40046127 17.18653088 +H 8.60837124 3.77907124 17.20290947 +O 2.50532542 0.21960132 17.20897386 +C 1.35834462 0.08906743 17.71779824 +C 0.09334638 0.06587833 17.03398347 +H 1.32980318 -0.00190169 18.81564437 +H -0.70383737 -0.42773093 17.59431549 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 675, +label = "[Pt]CCC=[Pt] + ON[Pt] <=> [Pt]=CCC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71576e-14,'m^2/(molecule*s)'), n=1.62439, Ea=(79.3257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01367, dn = +|- 0.00174906, dEa = +|- 0.0110155 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01649758 1.62361248 12.64831358 +Pt 2.82166917 1.62154772 12.57233633 +Pt 5.67578952 1.62835321 12.63710548 +Pt 1.40172121 4.07417975 12.56585912 +Pt 4.25733106 4.08608344 12.59928706 +Pt 7.05567596 4.09862835 12.61514301 +Pt 2.82857989 6.54461085 12.62549828 +Pt 5.63701686 6.52857032 12.69713153 +Pt 8.50979575 6.56561969 12.62374866 +Pt -0.04063159 -0.03573679 15.1309007 +Pt 2.85972181 0.00743376 14.95894036 +Pt 5.68369343 -0.03587581 15.11737191 +Pt 1.46947649 2.41680248 14.91962884 +Pt 4.24658848 2.4056617 14.88858165 +Pt 7.17174327 2.4695056 14.97774569 +Pt 2.81137146 4.81836746 14.86428545 +Pt 5.63996169 4.93255142 15.03302624 +Pt 8.52135029 4.92431028 14.88015266 +C 7.06354699 1.13095826 17.62900763 +C 7.31327696 2.47149539 16.97872554 +C 7.05809809 -0.03470673 16.65777665 +H 7.81768161 0.92829833 18.40552347 +H 6.09027199 1.12154699 18.14797414 +H 8.17822666 3.00496494 17.39029046 +H 6.40309885 3.51432609 17.16535372 +H 7.02592079 -0.99143442 17.18909713 +O 6.1215549 5.59809335 17.97699564 +N 5.69263792 4.55412995 17.10409578 +H 4.77478079 4.30116817 17.48544114 +H 6.79126566 6.07353051 17.44391378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 676, +label = "CCO[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99717e-10,'m^2/(molecule*s)'), n=-0.478349, Ea=(-20.4665,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01991, dn = +|- 0.00253976, dEa = +|- 0.0159953 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *2 C u0 p0 c0 {12,D} {13,S} {14,S} {15,vdW} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 *1 X u0 p0 c0 {11,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {14,S} {15,vdW} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {6,S} +15 *5 X u0 p0 c0 {6,vdW} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0026403 1.64576471 12.61433612 +Pt 2.84057265 1.63838114 12.61015153 +Pt 5.6781301 1.66851436 12.63040279 +Pt 1.41338268 4.12447028 12.56745936 +Pt 4.24110735 4.10798838 12.58748265 +Pt 7.07933412 4.08317865 12.62507101 +Pt 2.83886859 6.57302143 12.61603466 +Pt 5.67314435 6.55992331 12.6138921 +Pt 8.46946463 6.580697 12.61747196 +Pt 0.01370554 0.00335353 14.98792066 +Pt 2.808434 0.07336727 15.14217392 +Pt 5.63427555 0.0423786 14.91861429 +Pt 1.45225418 2.55085078 14.85411656 +Pt 4.24566417 2.51075491 14.92441267 +Pt 7.10244225 2.51918882 15.00902901 +Pt 2.82507345 4.95539898 14.91771662 +Pt 5.65998193 4.93996319 14.90182074 +Pt 8.50528876 4.98750387 14.90609396 +O 7.42865125 2.21675642 17.11491348 +C 7.63737387 3.32028407 18.03774175 +C 6.9612059 3.0084233 19.36383569 +H 8.716385 3.48493401 18.15491017 +H 7.20910312 4.21893763 17.58682381 +H 5.89066862 2.84771213 19.21753436 +H 7.38777996 2.11164356 19.81782257 +H 7.10136659 3.84349477 20.05631928 +O 2.79499845 0.4683375 17.99050367 +C 0.57820283 0.20707403 16.96125069 +C 2.01355904 0.30471799 17.091014 +H 0.18292925 -0.59833394 17.59217415 +H -0.21788231 1.36958588 17.1631078 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 677, +label = "O=C(O)[Pt] + C#[Pt] <=> O=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86941e-12,'m^2/(molecule*s)'), n=1.14463, Ea=(152.429,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03034, dn = +|- 0.0038511, dEa = +|- 0.0242541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 *1 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0268522 1.64492715 12.64695783 +Pt 2.80274404 1.64417448 12.59645511 +Pt 5.66209781 1.65145224 12.63180911 +Pt 1.4039317 4.05739103 12.64984009 +Pt 4.22261163 4.09407867 12.59222375 +Pt 7.06092243 4.07388388 12.62332497 +Pt 2.84336133 6.55566946 12.64971282 +Pt 5.63543048 6.55096543 12.5941934 +Pt 8.49854076 6.53166755 12.56125716 +Pt -0.05887691 0.0139379 15.08856796 +Pt 2.8361162 -0.01182252 14.87884504 +Pt 5.59422593 0.00370281 14.92102324 +Pt 1.36034283 2.48637888 15.10063528 +Pt 4.16159336 2.47615988 14.90669379 +Pt 6.93692937 2.51870811 15.08544184 +Pt 2.77586003 4.9258483 14.94555555 +Pt 5.5906357 4.94826314 14.89510936 +Pt 8.45372397 4.94753949 14.91814657 +O 8.10962146 1.69503542 17.58533052 +O 6.4078249 3.23290305 17.89997616 +C 6.97602955 2.64133639 17.03964982 +H 8.45862441 2.08490804 18.41342691 +C 0.86801143 1.11705354 16.44710517 +H 1.50505108 0.74378443 17.24713767 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 678, +label = "OC=[Pt] + ON=[Pt] <=> ON=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00947e-14,'m^2/(molecule*s)'), n=1.8467, Ea=(101.304,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02937, dn = +|- 0.00372985, dEa = +|- 0.0234905 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 *2 N u0 p1 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03433943 1.64797811 12.64617469 +Pt 2.8148795 1.62439081 12.56304874 +Pt 5.67910254 1.64488666 12.64215987 +Pt 1.4145081 4.0823965 12.57849145 +Pt 4.2554094 4.09425795 12.62834147 +Pt 7.06243879 4.0873798 12.63614524 +Pt 2.82538655 6.53706986 12.59988595 +Pt 5.65433692 6.50800635 12.63624099 +Pt 8.49005966 6.54619912 12.57991736 +Pt -0.0122455 -0.02144818 14.92643099 +Pt 2.82785348 0.00656904 14.919831 +Pt 5.63826113 -0.03772236 14.943293 +Pt 1.42371673 2.44518157 14.91342554 +Pt 4.17669262 2.42303859 14.88542699 +Pt 7.06790469 2.40362916 15.07519667 +Pt 2.79883014 4.89528037 14.92951176 +Pt 5.64830635 4.92137299 15.11326097 +Pt 8.50942243 4.91549552 14.87948605 +O 4.73126625 4.47515848 17.84468783 +C 5.7678601 4.69356908 17.0573953 +H 6.61818985 5.08041618 17.61433534 +H 3.94912536 4.2284829 17.30325236 +O 6.25207158 1.85640016 17.75315327 +N 6.82032071 2.77929106 16.95493304 +H 6.16328084 1.00625447 17.24685964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 679, +label = "CC=[Pt] + OC=[Pt] <=> CC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36292e-18,'m^2/(molecule*s)'), n=2.29152, Ea=(102.856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03845, dn = +|- 0.00486038, dEa = +|- 0.0306106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02125943 1.63148653 12.68750783 +Pt 2.82649455 1.65190515 12.57710398 +Pt 5.67979952 1.66004321 12.63135852 +Pt 1.4123266 4.10302825 12.58567058 +Pt 4.24073349 4.10601588 12.58116431 +Pt 7.08596152 4.06323518 12.63722604 +Pt 2.85003094 6.57073526 12.64290164 +Pt 5.64825538 6.57768152 12.60702532 +Pt 8.4930423 6.5556656 12.57584376 +Pt -0.0181479 0.010765 15.14538838 +Pt 2.84645277 0.04686531 14.91615724 +Pt 5.62786123 0.04401676 14.91757983 +Pt 1.4167755 2.49436306 14.90085138 +Pt 4.21232105 2.49139485 14.8962178 +Pt 7.0478147 2.57352184 15.15284163 +Pt 2.80292398 4.91810206 14.92014868 +Pt 5.64905089 4.96325609 14.85953074 +Pt 8.50840989 4.98748405 14.92271033 +C 5.91926286 3.09680726 17.99915003 +C 7.0971511 2.8852748 17.09480418 +H 5.67845798 4.1664963 18.07533423 +H 5.02240715 2.56452882 17.68115133 +H 6.18234501 2.77238226 19.01625839 +H 7.99983194 3.40223483 17.44094475 +O -0.47861154 0.5712691 17.94455899 +C 0.0133097 -0.20298127 17.05815396 +H 0.48787717 -1.08365314 17.50322129 +H -0.90932821 1.47896705 17.46194019 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 680, +label = "CC(C)[Pt] + CC(O)=[Pt] <=> CC(C)=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02958e-13,'m^2/(molecule*s)'), n=1.15949, Ea=(60.0819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03886, dn = +|- 0.00491208, dEa = +|- 0.0309361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03343542 1.62115639 12.68134903 +Pt 2.82215747 1.62880113 12.57754345 +Pt 5.6785231 1.64110745 12.64070848 +Pt 1.41071996 4.08095643 12.57825764 +Pt 4.2427365 4.0827271 12.58743409 +Pt 7.07124402 4.05030496 12.63652612 +Pt 2.84826527 6.54711562 12.63788427 +Pt 5.63396515 6.54768353 12.62359593 +Pt 8.4910419 6.5343162 12.56631392 +Pt -0.0113923 -0.04421013 15.18064304 +Pt 2.8311121 -0.01569162 14.89744298 +Pt 5.62806971 -0.03176911 14.90210538 +Pt 1.40809998 2.43747867 14.89430241 +Pt 4.20847688 2.44094614 14.8974834 +Pt 7.050767 2.44661544 15.21400695 +Pt 2.80689272 4.87713548 14.90738982 +Pt 5.64318842 4.89875871 14.90781269 +Pt 8.48346011 4.9069911 14.89077347 +C 8.00055539 3.28069779 17.9723854 +C 5.83528567 1.96335716 17.95759543 +C 7.05705844 2.40417892 17.19292245 +H 7.57284032 4.29356274 17.98132351 +H 8.98884313 3.35488054 17.51740552 +H 8.09255952 2.94200094 19.01050304 +H 5.33134943 1.11177649 17.49976475 +H 6.07776328 1.74242114 19.00301889 +H 5.12259774 2.79985099 17.94381931 +H 7.86728593 1.09332015 17.29325639 +O 1.27255798 0.38324048 17.80274211 +C -0.65963868 -0.94540525 18.08815592 +C 0.03539905 0.10599723 17.24756826 +H -1.69074401 -1.08908945 17.76826396 +H -0.12994533 -1.89634532 17.98695293 +H -0.63951826 -0.64638664 19.14310519 +H 1.78919973 0.91374191 17.16141601 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 681, +label = "C$[Pt] + vacantX <=> C$[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46447e-08,'m^2/(molecule*s)'), n=1.0517, Ea=(76.3437,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00999, dn = +|- 0.00128035, dEa = +|- 0.00806359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 C u0 p0 c0 {2,Q} +2 *1 X u0 p0 c0 {1,Q} +3 *3 X u0 p0 c0 +products: +1 *2 C u0 p0 c0 {3,Q} +2 *1 X u0 p0 c0 +3 *3 X u0 p0 c0 {1,Q} + +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00409773 1.64912158 12.62103933 +Pt 2.84698037 1.64841501 12.61927724 +Pt 5.67251174 1.6500162 12.61429757 +Pt 1.42586513 4.09292851 12.59302921 +Pt 4.25820093 4.08557119 12.61697529 +Pt 7.08787016 4.0848548 12.61782761 +Pt 2.83566378 6.5542917 12.5965914 +Pt 5.6722999 6.53363766 12.58469418 +Pt 8.50914184 6.55346393 12.59618584 +Pt 0.04835959 -0.02381957 14.92092714 +Pt 2.82427067 -0.02417514 14.92065668 +Pt 5.68308353 0.01862438 14.95452763 +Pt 1.43609066 2.46027759 14.93224693 +Pt 4.13897901 2.46109576 15.02771766 +Pt 7.2272644 2.46077293 15.03438599 +Pt 2.82251184 4.95252396 14.91489518 +Pt 5.68378711 4.93008956 14.95991537 +Pt 8.54360383 4.95211187 14.91569562 +C 5.68039189 2.46002922 16.07081105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 682, +label = "O=CC#[Pt] + NN=[Pt] <=> NN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48837e-13,'m^2/(molecule*s)'), n=1.59478, Ea=(97.0759,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02781, dn = +|- 0.00353457, dEa = +|- 0.0222606 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00386467 1.63095158 12.61419587 +Pt 2.84980501 1.63111779 12.61145345 +Pt 5.66897589 1.62542162 12.62889364 +Pt 1.42154066 4.07539781 12.58883362 +Pt 4.26013144 4.08623394 12.60562508 +Pt 7.08052066 4.08716685 12.60834012 +Pt 2.81901332 6.54738507 12.63645001 +Pt 5.67505919 6.50764626 12.60491138 +Pt 8.52793835 6.54980386 12.64769344 +Pt 0.0474523 -0.031174 14.92200496 +Pt 2.81662716 -0.02495665 14.92048497 +Pt 5.68629384 -0.02422929 15.09872243 +Pt 1.43375868 2.4318356 14.92656858 +Pt 4.18680666 2.4239377 14.98158239 +Pt 7.1761472 2.41113467 14.97496319 +Pt 2.82268159 4.88587516 14.90670975 +Pt 5.67613771 4.93948894 15.07684494 +Pt 8.52782582 4.88353665 14.91056407 +O 6.04657349 3.13208584 18.56766824 +C 5.81714634 2.75556101 17.45221812 +C 5.68230887 3.18454353 16.10457035 +H 5.55455989 1.35281568 17.36456628 +N 6.55887246 -0.42568348 17.83192707 +N 5.6162855 0.1735652 17.11701895 +H 6.576422 -0.23436903 18.82773518 +H 7.40666366 -0.76903261 17.38079672 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 683, +label = "C=C=C[Pt] + [Pt]C=N <=> N=C=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.00501e-15,'m^2/(molecule*s)'), n=1.68238, Ea=(82.3819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01926, dn = +|- 0.00245727, dEa = +|- 0.0154758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00084846 1.63654554 12.6103275 +Pt 2.88156309 1.60314861 12.70887408 +Pt 5.66136194 1.62244849 12.63318101 +Pt 1.39465982 4.09032061 12.62589827 +Pt 4.22012868 4.05776132 12.58822261 +Pt 7.08140484 4.07731194 12.57393625 +Pt 2.83346331 6.53285311 12.58404527 +Pt 5.68144649 6.55464818 12.61398589 +Pt 8.48532523 6.51743968 12.66256832 +Pt 0.00912739 -0.01086518 14.90423193 +Pt 2.85749117 0.04391318 15.1643427 +Pt 5.69196466 -0.03652353 14.92129459 +Pt 1.46420421 2.44272253 14.92615592 +Pt 4.2744361 2.46099516 15.16481499 +Pt 7.11965004 2.42695776 14.96899362 +Pt 2.83115521 4.90467565 14.91697745 +Pt 5.63212899 4.89823057 14.84596519 +Pt 8.52822308 4.85123127 15.04585389 +C 5.16749638 3.05708607 17.01660427 +C 6.31635217 3.78066305 16.43281569 +C 7.55947593 4.38505167 16.80761246 +H 5.41123842 2.15421269 17.57962643 +H 4.43903398 3.68538554 17.53299832 +H 8.14746718 4.02869926 17.65805297 +N 7.06126221 7.72688459 18.14033096 +C 7.11814186 7.03315162 17.11529702 +H 7.27793268 5.75704877 17.17707547 +H 7.10885407 7.29689244 19.06145208 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 684, +label = "C=C=[Pt] + N=[Pt] <=> C=C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.3517e-06,'m^2/(molecule*s)'), n=0.195556, Ea=(220.053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04116, dn = +|- 0.00519616, dEa = +|- 0.0327253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {4,D} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04030786 1.6667353 12.63845003 +Pt 2.81141348 1.61562235 12.59956029 +Pt 5.66610527 1.66854787 12.61058871 +Pt 1.40104605 4.10204075 12.61940209 +Pt 4.25231421 4.11143545 12.6251557 +Pt 7.05972222 4.11668024 12.62180589 +Pt 2.820887 6.5565109 12.58486059 +Pt 5.64411162 6.54190264 12.63375161 +Pt 8.48616427 6.56263327 12.59120492 +Pt -0.04182697 0.05568427 14.92884718 +Pt 2.8256386 0.04564815 14.99304549 +Pt 5.68204835 0.0662218 14.9066654 +Pt 1.44292634 2.43252004 14.94087533 +Pt 4.18338593 2.4312879 14.9078416 +Pt 7.11674954 2.53903471 15.05979414 +Pt 2.81709268 4.93622192 14.91325382 +Pt 5.46452949 4.91487785 15.11467133 +Pt 8.64587545 4.90459007 14.89448273 +C 6.29251931 3.57640924 17.8451674 +C 6.53786129 3.76095194 16.53468865 +H 6.06048468 4.40156558 18.51170107 +H 6.31740416 2.5775942 18.26612225 +N 7.19944918 5.47702317 16.19384141 +H 7.31572496 5.85514368 17.13279558 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 685, +label = "CCC(=O)[Pt] + C=[Pt] <=> O=C=[Pt] + CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71687e-09,'m^2/(molecule*s)'), n=0.258038, Ea=(210.322,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04702, dn = +|- 0.00591984, dEa = +|- 0.037283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {4,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {4,S} +11 *1 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,D} +13 *3 C u0 p0 c0 {12,D} {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00984838 1.64329326 12.57971672 +Pt 2.86433678 1.65252043 12.64582266 +Pt 5.64666975 1.62450564 12.70350301 +Pt 1.42554364 4.09167084 12.58828407 +Pt 4.26427405 4.06894902 12.61568762 +Pt 7.08484369 4.08640878 12.57985817 +Pt 2.8240476 6.56451762 12.60778164 +Pt 5.67769119 6.54717329 12.57401184 +Pt 8.51366389 6.55488445 12.6288691 +Pt 0.05734841 0.02093199 14.90089277 +Pt 2.84475608 0.00582355 14.92732616 +Pt 5.71678085 -0.02187366 15.11383371 +Pt 1.4103708 2.46425996 14.91792436 +Pt 4.23623124 2.51614615 15.15458096 +Pt 7.11512623 2.4748064 14.91047103 +Pt 2.8564146 4.93273585 14.87735755 +Pt 5.70385406 4.94487154 14.90729245 +Pt 8.49771406 4.89933746 14.90455907 +O 3.71324428 3.55186888 17.86924871 +C 5.15984375 1.39403969 17.95794798 +C 5.30371098 1.50366484 19.45275942 +C 4.17245091 2.78273236 17.09663008 +H 5.98754419 1.75687936 17.36125427 +H 4.34671917 0.79737095 17.56371331 +H 6.18894201 0.95767168 19.79183623 +H 5.43462188 2.54893859 19.7433924 +H 4.43402198 1.10836612 19.97730824 +C 5.94227657 -0.32008405 17.05950989 +H 5.32450264 -1.07330009 17.54485782 +H 6.93809918 -0.22579483 17.48926196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 686, +label = "OO[Pt] + N=[Pt] <=> O=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28561e-11,'m^2/(molecule*s)'), n=0.948205, Ea=(187.581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02488, dn = +|- 0.00316668, dEa = +|- 0.0199437 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *2 X u0 p0 c0 {5,D} +products: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01868485 1.62574897 12.63880974 +Pt 2.82199367 1.63469958 12.57859317 +Pt 5.6613613 1.64505842 12.62257324 +Pt 1.40336325 4.09150007 12.57922803 +Pt 4.23303046 4.08920998 12.59608283 +Pt 7.06439325 4.06790747 12.62306567 +Pt 2.83070602 6.54641029 12.62689511 +Pt 5.62562874 6.55415538 12.63206021 +Pt 8.47444994 6.53634795 12.56922291 +Pt -0.03119368 -0.01905816 15.0573308 +Pt 2.82149706 0.007994 14.90942346 +Pt 5.59575383 -0.0165112 14.8948658 +Pt 1.40167137 2.47280669 14.90382057 +Pt 4.18469585 2.45720375 14.91756866 +Pt 7.01114933 2.48935552 14.99950523 +Pt 2.7824726 4.8874075 14.92322976 +Pt 5.6307675 4.91213476 14.9154801 +Pt 8.47330204 4.92571821 14.91439747 +O 8.18029784 1.66002372 17.60472588 +O 7.00625743 2.37403077 17.07468173 +H 8.93999149 2.08029202 17.10512066 +N -0.03210275 0.03773678 17.0300343 +H -0.94996809 -0.29301008 17.36889605 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 687, +label = "CO[Pt] + C[Pt] <=> 1Ou0p2c0{2,S}{3,S}{10,vdW}2Cu0p0c0{1,S}{4,S}{5,S}{6,S}3Cu0p0c0{1,S}{7,S}{8,S}{9,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{3,S}10Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17873e-15,'m^2/(molecule*s)'), n=1.16508, Ea=(175.639,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03921, dn = +|- 0.00495478, dEa = +|- 0.0312051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} {10,vdW} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {1,vdW} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00089859 1.58106217 12.60702849 +Pt 2.83340227 1.60345181 12.57239148 +Pt 5.66791891 1.5812745 12.6076923 +Pt 1.40597494 4.0486745 12.6242333 +Pt 4.26284389 4.04988835 12.62815716 +Pt 7.0805547 4.02421771 12.60219282 +Pt 2.8325534 6.48380362 12.59895212 +Pt 5.66387646 6.48345677 12.58969922 +Pt 8.49600923 6.48376884 12.58870722 +Pt 0.00520235 -0.13975072 14.92653069 +Pt 2.83492329 -0.08690621 14.86680583 +Pt 5.66397236 -0.13950871 14.92737209 +Pt 1.43089063 2.30704686 14.93645091 +Pt 4.2386348 2.30578175 14.93666563 +Pt 7.08315459 2.26727405 14.96696696 +Pt 2.83404122 4.77266226 14.95132411 +Pt 5.6227457 4.74252543 14.93026502 +Pt 8.5421653 4.74570273 14.92487607 +O 7.06000455 4.53398644 16.78276441 +C 7.048217 5.4432028 17.89563666 +H 7.95183324 5.29937483 18.49844793 +H 7.03185242 6.47090064 17.52157216 +H 6.15509066 5.27217399 18.50664936 +C 7.08625282 2.60600999 17.62456221 +H 7.99836647 2.91715601 18.11249735 +H 7.11982045 1.59858061 17.2171049 +H 6.14599071 2.86829243 18.08686371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 688, +label = "C=CC#[Pt] + vacantX <=> C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68067e-10,'m^2/(molecule*s)'), n=1.99789, Ea=(53.1959,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00337, dn = +|- 0.000433736, dEa = +|- 0.00273166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00104767 1.6318329 12.61783387 +Pt 2.84204499 1.6306497 12.60264589 +Pt 5.6694663 1.62710924 12.61728471 +Pt 1.42264078 4.08162604 12.60007204 +Pt 4.25396943 4.07710467 12.6027062 +Pt 7.09032834 4.06602175 12.62668292 +Pt 2.83066121 6.53772386 12.62203731 +Pt 5.6678353 6.53460357 12.58476434 +Pt 8.51734062 6.5373268 12.62976335 +Pt 0.04740547 -0.03097278 14.94430473 +Pt 2.82442408 -0.01575453 14.92736381 +Pt 5.64091389 -0.05790586 15.06592606 +Pt 1.44903063 2.44595362 14.92975501 +Pt 4.24112271 2.45237079 14.96259385 +Pt 7.11510797 2.49465116 15.03828999 +Pt 2.84968436 4.87338978 14.93150974 +Pt 5.66975129 4.91342453 14.92456031 +Pt 8.5049934 4.89500096 14.93584397 +C 6.29132691 1.25634223 17.74652818 +C 6.98526136 2.12754941 18.50769834 +C 6.3557042 1.24286344 16.31027523 +H 5.66106177 0.50115853 18.20982721 +H 7.62223018 2.88169463 18.06122991 +H 6.92253126 2.09032279 19.58796433 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 689, +label = "OC[Pt] + C$[Pt] <=> OC=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56468e-13,'m^2/(molecule*s)'), n=1.52925, Ea=(125.225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01109, dn = +|- 0.00142113, dEa = +|- 0.00895025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 C u0 p0 c0 {8,Q} +8 *2 X u0 p0 c0 {7,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01551208 1.60410193 12.61129171 +Pt 2.84056317 1.62278312 12.57952417 +Pt 5.67293122 1.62564292 12.58497789 +Pt 1.445901 4.08441416 12.61537159 +Pt 4.2615022 4.09041841 12.6465134 +Pt 7.0622149 4.09183333 12.64314625 +Pt 2.85043376 6.52306342 12.62699756 +Pt 5.6620474 6.5153346 12.64435822 +Pt 8.50255697 6.52730593 12.58454883 +Pt 0.03165535 0.11334099 15.04893655 +Pt 2.88314077 -0.00123019 14.90533251 +Pt 5.66225668 -0.00607573 14.90696518 +Pt 1.44452229 2.43118861 14.91943266 +Pt 4.2704487 2.39699423 14.90972979 +Pt 7.11320358 2.41752401 14.90590652 +Pt 2.74503706 4.81417393 15.05455687 +Pt 5.8100615 4.81618399 15.15178512 +Pt 8.53478575 4.88374342 14.91330525 +O 5.46468867 3.75770744 17.93236177 +C 5.6191099 4.90047153 17.22039181 +H 6.29449831 5.60824085 17.70592452 +H 4.54467822 5.56520356 17.26598734 +H 5.12365864 3.04702496 17.35170489 +C 4.18250799 5.75437741 15.91538933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 690, +label = "O=CC[Pt] + NC=[Pt] <=> NC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2993e-18,'m^2/(molecule*s)'), n=2.52847, Ea=(79.86,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04984, dn = +|- 0.0062664, dEa = +|- 0.0394656 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00279012 1.60813565 12.62037499 +Pt 2.82588199 1.63022961 12.58325692 +Pt 5.65732587 1.63288625 12.5883713 +Pt 1.41506222 4.08365148 12.57559829 +Pt 4.25950022 4.09561604 12.63290248 +Pt 7.05806685 4.09809274 12.61180663 +Pt 2.84475584 6.54748625 12.63391893 +Pt 5.63536868 6.52310409 12.67948403 +Pt 8.48441551 6.53702736 12.57823783 +Pt -0.0251498 0.0400098 15.15094765 +Pt 2.83093585 0.00817806 14.90556438 +Pt 5.63337528 -0.00760354 14.90804446 +Pt 1.41722436 2.46708612 14.91695097 +Pt 4.22604849 2.43006582 14.90920605 +Pt 7.07829344 2.44366289 14.88451249 +Pt 2.80219267 4.9010518 14.9091372 +Pt 5.65602769 4.87815654 15.09621427 +Pt 8.50835052 4.90546629 14.89868562 +O 3.76799312 4.3043943 18.35069405 +C 5.95878307 4.77758055 17.21769463 +C 4.67118958 4.81334373 17.80064296 +H 6.55440336 5.65952962 17.44411005 +H 6.45781122 3.84179741 17.49038556 +H 4.25963406 6.33225325 17.44614345 +N -1.09731362 0.75682842 17.84751306 +C -0.02480377 0.11767004 17.21661973 +H -0.95925198 1.06193763 18.80242775 +H -2.02689802 0.41115308 17.64727709 +H 0.92344042 0.51655317 17.58502938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 691, +label = "NO[Pt] + vacantX <=> N=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.95994e-09,'m^2/(molecule*s)'), n=0.983093, Ea=(88.4462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04388, dn = +|- 0.00553308, dEa = +|- 0.0348472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,D} +4 *4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00513961 1.65370356 12.60362073 +Pt 2.81602282 1.6429809 12.59126802 +Pt 5.65266786 1.64839329 12.604177 +Pt 1.40352431 4.09862946 12.59903182 +Pt 4.22663762 4.09756778 12.60540852 +Pt 7.04721594 4.07062829 12.64486605 +Pt 2.82775096 6.55435358 12.6236272 +Pt 5.62068404 6.55399235 12.6337459 +Pt 8.46196907 6.53524182 12.56638348 +Pt -0.06429145 0.0234706 15.01927678 +Pt 2.80718674 0.00546343 14.91605529 +Pt 5.57234129 -0.01822505 14.88476046 +Pt 1.45249113 2.4900526 14.96246471 +Pt 4.203126 2.47281608 14.92145293 +Pt 6.99981642 2.50044119 14.95965822 +Pt 2.78841915 4.92343654 14.94460651 +Pt 5.61249992 4.94464164 14.9467142 +Pt 8.46492666 4.92442229 14.9236397 +O 7.27919749 1.8103907 16.960838 +N 8.31322538 0.96646892 16.88578205 +H 9.55684774 1.88930779 16.45205055 +H 8.30718573 0.36105815 17.71884965 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 692, +label = "CC[Pt] + NC=[Pt] <=> NC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.79696e-14,'m^2/(molecule*s)'), n=0.830302, Ea=(186.74,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06622, dn = +|- 0.0082608, dEa = +|- 0.0520263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00011505 1.60396224 12.61982339 +Pt 2.82937521 1.60439178 12.61591055 +Pt 5.66101917 1.624894 12.60791231 +Pt 1.41425701 4.10336878 12.57148761 +Pt 4.2298244 4.06846426 12.58281733 +Pt 7.09314634 4.06770538 12.58416297 +Pt 2.85329507 6.55475219 12.6530004 +Pt 5.662939 6.5286223 12.62459112 +Pt 8.47851585 6.54883402 12.64068438 +Pt 0.01742214 -0.04486983 15.12832097 +Pt 2.7941222 -0.03395526 15.1076723 +Pt 5.65141715 -0.02214696 14.95863672 +Pt 1.41228433 2.50368846 14.86550428 +Pt 4.2327793 2.40968974 14.93466572 +Pt 7.0824122 2.40803714 14.93642288 +Pt 2.82248758 4.88738053 14.92853804 +Pt 5.66026076 4.77976744 14.86205496 +Pt 8.48522976 4.89126337 14.93510978 +C 4.26464974 4.84238629 18.64425415 +C 5.66966127 4.82280435 18.18077872 +H 3.57906719 4.49311519 17.86815922 +H 3.94737626 5.83287054 18.98385482 +H 4.15077577 4.16531152 19.5089894 +H 6.00912739 4.01427918 17.54391022 +H 6.44050341 5.29612262 18.78411751 +N 1.31174384 0.84452917 17.67269716 +C 1.35878889 -0.08003242 16.66667618 +H 1.82158162 0.66036732 18.52794311 +H 1.1965723 1.82223233 17.42583705 +H 1.47646139 -1.13751857 17.12784326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 693, +label = "[Pt]C=CC=[Pt] + vacantX <=> [Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31223e-07,'m^2/(molecule*s)'), n=0.745159, Ea=(79.4657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05426, dn = +|- 0.00680816, dEa = +|- 0.0428776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {9,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {4,S} +8 X u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02856357 1.70248846 12.64432882 +Pt 2.82919727 1.62458633 12.67114568 +Pt 5.68633068 1.70195727 12.64347178 +Pt 1.41684003 4.12135853 12.59109473 +Pt 4.24268681 4.12249168 12.59126072 +Pt 7.07595742 4.13216271 12.60869391 +Pt 2.82954294 6.58752242 12.59084712 +Pt 5.65738697 6.59985465 12.60864001 +Pt 8.49555478 6.59886581 12.60757459 +Pt -0.0418901 0.14144957 14.92893122 +Pt 2.82971884 0.16724674 15.17861164 +Pt 5.69772672 0.14016945 14.92806437 +Pt 1.42376567 2.56229931 14.93489789 +Pt 4.2311959 2.56399851 14.93388391 +Pt 7.07242008 2.60379045 15.19326775 +Pt 2.82849358 5.0168055 14.91408893 +Pt 5.57267006 5.0251795 14.90890632 +Pt 8.57909157 5.02052047 14.90714607 +C 7.07084134 4.72859332 17.28995231 +C 7.07967598 5.62110373 16.13376085 +C 7.05775482 3.37516422 17.03081573 +H 7.07322002 5.11019918 18.30940236 +H 7.05251699 2.66355753 17.85513621 +H 7.09292523 7.03038299 16.75090333 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 694, +label = "O=C(O)[Pt] + C#[Pt] <=> C$[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05881e-12,'m^2/(molecule*s)'), n=1.64883, Ea=(367.094,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02688, dn = +|- 0.0034171, dEa = +|- 0.0215208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01238005 1.61708244 12.65713266 +Pt 2.82534805 1.63311311 12.58437385 +Pt 5.67219598 1.63707602 12.61529355 +Pt 1.41174924 4.08679582 12.58305775 +Pt 4.24128548 4.08512841 12.5899633 +Pt 7.07655614 4.06200937 12.60370026 +Pt 2.84962852 6.55139006 12.64122053 +Pt 5.63079462 6.55055037 12.63956018 +Pt 8.48610784 6.5359351 12.57511599 +Pt -0.04320633 -0.04322498 15.18842797 +Pt 2.83763461 -0.01179257 14.90304804 +Pt 5.61515144 -0.01519798 14.91047936 +Pt 1.40261058 2.4631826 14.90975901 +Pt 4.2139727 2.44069368 14.90717123 +Pt 7.02643004 2.47963952 15.07066172 +Pt 2.79519267 4.87508656 14.91644394 +Pt 5.65732266 4.8682151 14.90299545 +Pt 8.47487818 4.89851455 14.91113116 +O 5.90742012 2.06698621 17.84124566 +O 7.65227447 3.56169674 17.79141788 +C 7.11920637 2.54203573 17.3791463 +H 5.55747599 2.73320121 18.46215448 +C 0.05499014 0.32631583 16.93387149 +H -0.63654791 1.48219708 17.28142633 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 695, +label = "CC(C)[Pt] + ON=[Pt] <=> CC(C)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49883e-16,'m^2/(molecule*s)'), n=2.59787, Ea=(107.102,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01441, dn = +|- 0.00184319, dEa = +|- 0.0116084 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01314043 1.66373268 12.66398177 +Pt 2.80437814 1.65081508 12.63236134 +Pt 5.68197777 1.658275 12.63137291 +Pt 1.40530414 4.06924825 12.63420442 +Pt 4.23618273 4.09108598 12.58852923 +Pt 7.06853964 4.07243555 12.63264009 +Pt 2.82007688 6.54431443 12.57244595 +Pt 5.65810714 6.54544019 12.5783929 +Pt 8.48603206 6.54895144 12.56456819 +Pt -0.02879943 -0.00531776 14.87973425 +Pt 2.8076004 0.0038948 14.92671851 +Pt 5.62147699 0.00991121 14.89500723 +Pt 1.36952466 2.47932219 15.08358649 +Pt 4.23568487 2.47128666 14.90906581 +Pt 7.0286487 2.47029856 15.19053585 +Pt 2.81623274 4.93988812 14.90664786 +Pt 5.62866771 4.93577457 14.9021865 +Pt 8.46319079 4.96530254 14.89178206 +C 6.87126189 3.76150738 17.9591645 +C 6.865177 1.22435143 17.96719048 +C 7.20214281 2.48614542 17.20971178 +H 5.78939257 3.94205057 17.90373554 +H 7.37539332 4.63601706 17.54443649 +H 7.14295137 3.65996467 19.01668701 +H 7.29117588 0.3268191 17.51655016 +H 7.21060209 1.30184936 19.00475347 +H 5.7740405 1.10089019 17.98597958 +H 8.53158916 2.54344756 17.2569028 +O 10.22447236 1.40262752 17.72826687 +N 9.76822257 2.51150451 17.07771374 +H 10.56178154 0.75679424 17.04016253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 696, +label = "C=C(C)[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.07848e-15,'m^2/(molecule*s)'), n=1.61428, Ea=(70.338,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02255, dn = +|- 0.00287354, dEa = +|- 0.0180975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01750091 1.63058111 12.62143551 +Pt 2.84780616 1.61026738 12.55896321 +Pt 5.68439238 1.63290689 12.63701121 +Pt 1.40628846 4.10485279 12.6002609 +Pt 4.23846481 4.08319372 12.58766912 +Pt 7.0735425 4.08648117 12.61912787 +Pt 2.8541411 6.55392908 12.65841368 +Pt 5.63454174 6.55689846 12.63332792 +Pt 8.49575422 6.49347201 12.64117045 +Pt -0.01313214 0.03520676 15.17107632 +Pt 2.84169542 -0.02383598 14.92082325 +Pt 5.62382602 -0.04181728 14.94081868 +Pt 1.47048955 2.43197576 14.815134 +Pt 4.22107943 2.43748223 14.90608345 +Pt 7.02231547 2.44544838 15.03877239 +Pt 2.82276479 4.89563201 14.92782397 +Pt 5.62300819 4.92114218 14.89536547 +Pt 8.47790764 4.8324013 15.14437125 +C 6.30145591 2.64569048 18.00716571 +C 8.31531318 3.96603207 17.07727313 +C 7.38196517 2.81331168 16.96862621 +H 6.72069306 2.71174531 19.0185564 +H 5.75602666 1.70877548 17.89505516 +H 5.5836542 3.46601731 17.88250869 +H 7.93423155 4.74211439 17.74980799 +H 9.33789662 3.69413393 17.35191161 +O -0.64878035 -0.3755221 17.99133028 +C 0.10860988 0.42155799 17.15161695 +H 1.1225741 0.59911628 17.52999104 +H -0.37579105 1.58876207 17.16682043 +H -0.2183629 -0.43821045 18.85919194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 697, +label = "ON[Pt] + vacantX <=> O[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.62044e-14,'m^2/(molecule*s)'), n=1.46206, Ea=(34.7048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04912, dn = +|- 0.0061781, dEa = +|- 0.0389095 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} +4 *2 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00248825 1.6554642 12.65264992 +Pt 2.84633812 1.63980171 12.56242381 +Pt 5.69360989 1.64686028 12.60155959 +Pt 1.44272425 4.11300266 12.61191672 +Pt 4.2770033 4.09871846 12.59988776 +Pt 7.10669689 4.10057151 12.59882535 +Pt 2.86478225 6.55364075 12.59968193 +Pt 5.68069991 6.52237096 12.65273215 +Pt 8.53202731 6.54415244 12.61007986 +Pt 0.08117363 0.04437116 14.94889591 +Pt 2.92072528 0.07380574 14.92699604 +Pt 5.75669328 0.04534423 14.93350865 +Pt 1.53807608 2.4699213 14.92496283 +Pt 4.28625229 2.46159146 14.90285185 +Pt 7.22305136 2.45555074 14.9979748 +Pt 2.93189776 4.9479732 14.93269632 +Pt 5.73554631 5.0215664 14.99388145 +Pt 8.65625256 4.96895914 14.9348685 +O 7.96730794 4.54902713 17.05573162 +N 6.45020978 3.72258387 16.34804477 +H 6.02596227 3.44413066 17.23536045 +H 7.58654192 5.40318507 17.33709016 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 698, +label = "[Pt]=CCC#[Pt] + ON[Pt] <=> [Pt]#CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.14876e-13,'m^2/(molecule*s)'), n=1.54786, Ea=(107.029,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01197, dn = +|- 0.00153249, dEa = +|- 0.00965157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} +13 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00993528 1.62672569 12.64564655 +Pt 2.83895176 1.62263263 12.58131678 +Pt 5.69841059 1.6113068 12.61118477 +Pt 1.46233073 4.09788333 12.62618964 +Pt 4.25458441 4.07772531 12.61401173 +Pt 7.10167825 4.09158647 12.61031158 +Pt 2.85807753 6.4970965 12.67894621 +Pt 5.62836223 6.55981428 12.64897883 +Pt 8.50145013 6.52973766 12.58394185 +Pt 0.00768616 0.01376641 15.1363782 +Pt 2.87239242 -0.04084726 14.91446229 +Pt 5.70098434 -0.1182797 14.92804855 +Pt 1.45071855 2.42234062 14.8978467 +Pt 4.26716956 2.31698267 14.92416356 +Pt 7.12671452 2.54062997 15.0181737 +Pt 2.94054264 4.79209955 15.31746388 +Pt 5.73856585 4.94808678 14.94835509 +Pt 8.6147206 4.89038586 14.93632042 +C 5.29367623 3.27157765 17.36709748 +C 6.3080176 2.30928952 16.73473437 +C 4.57954117 3.88117981 16.15842583 +H 4.60465546 2.73545355 18.03181026 +H 5.83030129 4.01805918 17.97448927 +H 7.12733873 1.26051839 17.19887242 +O 9.20782558 0.75686927 17.97791112 +N 8.08383611 0.36454845 17.17790204 +H 7.79878472 -0.50891486 17.62873309 +H 9.58614145 1.5059783 17.47436069 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 699, +label = "N[Pt] + C$[Pt] <=> N=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.42783e-08,'m^2/(molecule*s)'), n=0.811661, Ea=(189.185,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0283, dn = +|- 0.00359509, dEa = +|- 0.0226418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 C u0 p0 c0 {6,Q} +6 *2 X u0 p0 c0 {5,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 N u0 p1 c0 {5,S} {6,D} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02164396 1.61978435 12.58113081 +Pt 2.83316193 1.62171234 12.58416599 +Pt 5.67267417 1.63209454 12.58701276 +Pt 1.4269542 4.08675877 12.59142839 +Pt 4.26423123 4.10331974 12.63772905 +Pt 7.08698341 4.10528342 12.63229829 +Pt 2.82117767 6.55681231 12.63381693 +Pt 5.67399231 6.4845586 12.64693257 +Pt 8.52608901 6.55535154 12.63032272 +Pt 0.046399 -0.00377711 14.92365804 +Pt 2.82585204 -0.02389033 14.91880181 +Pt 5.69163406 0.03746011 15.18989431 +Pt 1.44338045 2.46319754 14.92364825 +Pt 4.20078841 2.44912143 14.91029803 +Pt 7.18234714 2.46782504 14.89448802 +Pt 2.81826261 4.94332347 14.93086612 +Pt 5.66700262 4.93277718 15.23432673 +Pt 8.56034655 4.94372167 14.92913951 +N 5.61620265 4.21765053 17.03906199 +H 4.69909892 4.43682011 17.46528302 +H 5.70958974 2.71305021 16.97019605 +C 5.70503705 1.84776724 16.06874539 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 700, +label = "OC=[Pt] + C=[Pt] <=> C[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.03815e-14,'m^2/(molecule*s)'), n=1.54819, Ea=(36.6035,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01521, dn = +|- 0.00194474, dEa = +|- 0.0122479 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 O u0 p2 c0 {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01104495 1.64294856 12.61734945 +Pt 2.83872673 1.640779 12.57112676 +Pt 5.67726033 1.65224481 12.62487985 +Pt 1.40847084 4.1013681 12.57276695 +Pt 4.26114193 4.10665752 12.64625246 +Pt 7.04930328 4.0659003 12.69640696 +Pt 2.83882096 6.54854169 12.61175773 +Pt 5.63827997 6.52777996 12.66090876 +Pt 8.47531078 6.53185932 12.56827695 +Pt 0.00396937 0.03698127 15.03468356 +Pt 2.83107207 0.03133812 14.90956214 +Pt 5.59530842 -0.01397095 14.87092127 +Pt 1.46007001 2.49837712 14.87041272 +Pt 4.23519679 2.45529373 14.91886121 +Pt 7.09859459 2.44758623 15.18646778 +Pt 2.79161968 4.92076436 14.92199018 +Pt 5.60849796 4.96327241 15.14745113 +Pt 8.48722139 4.92179171 14.91338914 +O 6.25061573 3.93617543 17.71780498 +C 5.68969318 4.85674837 17.09416228 +H 5.22044847 5.65133223 17.69125837 +H 6.73141183 3.10227557 16.70389282 +C 7.82010872 1.10564498 16.62352031 +H 7.03525373 0.63420449 17.21627699 +H 8.60076221 1.54207183 17.2489598 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 701, +label = "O=C=C[Pt] + O=C[Pt] <=> O=C=C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.65559e-13,'m^2/(molecule*s)'), n=1.63878, Ea=(165.059,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02705, dn = +|- 0.00343827, dEa = +|- 0.0216541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00927323 1.6509632 12.62089567 +Pt 2.81357454 1.65931855 12.61955006 +Pt 5.68356057 1.6568945 12.62141729 +Pt 1.41615569 4.09237073 12.62204989 +Pt 4.25625644 4.10352895 12.61453405 +Pt 7.0729724 4.10260384 12.61765755 +Pt 2.83321004 6.54998798 12.59141236 +Pt 5.66400665 6.54039825 12.61216931 +Pt 8.49617792 6.53409291 12.6200966 +Pt -0.01127018 0.00986442 14.9199084 +Pt 2.82218234 0.04054236 14.93305444 +Pt 5.65095412 0.03749054 14.91945399 +Pt 1.48180522 2.44708352 15.08311666 +Pt 4.23417803 2.48002338 14.93481544 +Pt 7.01784611 2.45068401 14.99295402 +Pt 2.84031209 4.95344539 14.92094629 +Pt 5.62378249 4.9503183 15.03572161 +Pt 8.47863836 5.01399135 14.98303254 +O 9.70806263 2.76972279 18.04555361 +C 8.10061922 3.53756315 16.30025833 +C 9.25069742 2.94601872 16.95937715 +H 7.12407558 4.10636103 17.16140825 +O 5.97151144 5.669602 18.08376928 +C 5.99773435 4.61857481 17.49930494 +H 5.26832361 3.78901201 17.56567999 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 702, +label = "C=[Pt] + C#[Pt] <=> C$[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.95202e-06,'m^2/(molecule*s)'), n=0.177205, Ea=(160.599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00631, dn = +|- 0.000810446, dEa = +|- 0.00510417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *2 X u0 p0 c0 {4,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01397068 1.61833679 12.57997602 +Pt 2.80844055 1.59800222 12.61941869 +Pt 5.64126267 1.61661817 12.58796013 +Pt 1.37895909 4.07130505 12.61976995 +Pt 4.25052575 4.07926755 12.65159309 +Pt 7.06078565 4.07901257 12.62347645 +Pt 2.81283562 6.51559195 12.58763944 +Pt 5.65574682 6.51511356 12.62183012 +Pt 8.47128959 6.51663969 12.61637693 +Pt -0.06707448 -0.014561 14.89500811 +Pt 2.78639103 0.05952207 15.02809874 +Pt 5.64673732 -0.0256109 14.91618589 +Pt 1.37561481 2.41183637 14.93844282 +Pt 4.18915666 2.38120956 14.93592278 +Pt 7.04485631 2.37728939 14.89664761 +Pt 2.75412442 4.86349775 14.93379614 +Pt 5.47514192 4.78096735 15.03971991 +Pt 8.53634545 4.80978059 15.02750209 +C 6.03640552 5.1138986 17.07734518 +H 5.38147972 5.8130439 17.58957961 +H 6.29473575 4.188902 17.58524221 +C 7.06298418 5.69720363 16.02746783 +H 7.22421959 5.76233248 17.24801899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 703, +label = "C[Pt] + [Pt] <=> C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.03178e-10,'m^2/(molecule*s)'), n=0.833267, Ea=(80.6776,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01279, dn = +|- 0.00163767, dEa = +|- 0.010314 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01571831 1.6223545 12.62517236 +Pt 2.82057004 1.62047186 12.59589107 +Pt 5.68545435 1.63857331 12.66734531 +Pt 1.40336166 4.06384189 12.600603 +Pt 4.2352865 4.06809388 12.59336468 +Pt 7.0705207 4.05597489 12.6228342 +Pt 2.81763352 6.52005845 12.59294932 +Pt 5.65711981 6.52105754 12.58183797 +Pt 8.48589307 6.53036196 12.58214803 +Pt -0.01600419 -0.08044964 14.90471055 +Pt 2.8024271 -0.03997266 14.92655259 +Pt 5.6200247 -0.0657349 14.92277077 +Pt 1.40332088 2.40701743 14.95970632 +Pt 4.18887922 2.41283349 14.92329947 +Pt 7.02801585 2.38821202 15.10535393 +Pt 2.8024781 4.86009208 14.92699602 +Pt 5.62698525 4.87461226 14.90952027 +Pt 8.47492757 4.89936756 14.90079125 +C 7.10586726 2.46238741 17.35371024 +H 7.9127903 2.00004948 17.92478164 +H 6.19955816 1.87827856 17.48558009 +H 6.98302293 3.50690374 17.62065297 +H 8.19521641 2.43374464 16.28661098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 704, +label = "CC#[Pt] + OC=[Pt] <=> OC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.81196e-14,'m^2/(molecule*s)'), n=1.73337, Ea=(169.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03591, dn = +|- 0.00454537, dEa = +|- 0.0286266 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00284426 1.63801082 12.60140643 +Pt 2.83672926 1.63822151 12.60213012 +Pt 5.6631295 1.62458026 12.62375856 +Pt 1.41745484 4.0888508 12.59485357 +Pt 4.25230037 4.09828323 12.60859559 +Pt 7.07369268 4.09705877 12.60893799 +Pt 2.80797137 6.55672214 12.64806317 +Pt 5.66205537 6.51260866 12.6196248 +Pt 8.515626 6.55507779 12.63814668 +Pt 0.02388935 0.00791606 14.92249558 +Pt 2.81654395 0.00626931 14.91758341 +Pt 5.66414603 -0.00456084 15.17012756 +Pt 1.42205933 2.45918024 14.92622488 +Pt 4.19644648 2.45954442 14.95002859 +Pt 7.14642934 2.45619801 14.95089895 +Pt 2.81775774 4.91952943 14.92348428 +Pt 5.66941403 4.95221537 15.11565735 +Pt 8.52029409 4.92301924 14.9149518 +C 5.67471574 2.83984168 17.52848998 +C 5.67559376 3.17467536 16.13806509 +H 4.74682595 2.97259206 18.08690856 +H 6.58462207 3.03374148 18.09757287 +H 5.67770982 1.42699618 17.38889992 +O 4.6948143 -0.44125832 17.89532319 +C 5.73422716 0.13199734 17.19478111 +H 6.71568236 -0.12194651 17.61569708 +H 5.03189359 -0.91113327 18.67421093 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 705, +label = "ON[Pt] + C#[Pt] <=> C$[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.47403e-13,'m^2/(molecule*s)'), n=1.39428, Ea=(91.1412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01027, dn = +|- 0.00131581, dEa = +|- 0.00828692 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0395167 1.65419482 12.6440091 +Pt 2.81773203 1.59559908 12.61978677 +Pt 5.67388743 1.65233519 12.63988829 +Pt 1.40721344 4.07626423 12.59401084 +Pt 4.23231056 4.07671655 12.59404785 +Pt 7.06532424 4.09113972 12.60044826 +Pt 2.81970417 6.53207165 12.59716158 +Pt 5.65180097 6.55496409 12.60997011 +Pt 8.4798545 6.55205207 12.6080028 +Pt -0.05633921 0.02554827 14.92368536 +Pt 2.80593135 -0.03798093 15.18147865 +Pt 5.6664533 0.02190088 14.92155073 +Pt 1.42334026 2.42503304 14.93067234 +Pt 4.18728871 2.42074437 14.9248667 +Pt 7.03840717 2.456533 15.08998183 +Pt 2.80999617 4.89416422 14.93115552 +Pt 5.5505708 4.9128746 14.9300953 +Pt 8.56340166 4.90669133 14.92835791 +O 7.97223049 2.52557979 17.97177505 +N 7.01116525 3.10614944 17.10579284 +H 6.12844157 2.82459492 17.54361863 +H 8.82388615 2.70302643 17.52504751 +C 7.06323487 5.51188705 16.07878988 +H 7.05287397 4.51733912 16.95815514 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 706, +label = "CCC(=O)[Pt] + C[Pt] <=> CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24066e-15,'m^2/(molecule*s)'), n=1.09126, Ea=(197.517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00953, dn = +|- 0.00122164, dEa = +|- 0.00769386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 *2 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01039 1.62449932 12.56893747 +Pt 2.83935044 1.60822376 12.58846444 +Pt 5.6684084 1.610976 12.5865174 +Pt 1.41851629 4.05931635 12.57749382 +Pt 4.28102173 4.07057392 12.64256574 +Pt 7.03803501 4.09133377 12.68601686 +Pt 2.84100655 6.51102615 12.57648379 +Pt 5.67439078 6.48612862 12.63883338 +Pt 8.49829628 6.51271994 12.58786227 +Pt 0.0203086 -0.02641289 14.85504699 +Pt 2.86122152 -0.05112206 14.91882111 +Pt 5.68747162 -0.05718748 14.9040623 +Pt 1.44973007 2.39646833 14.92730817 +Pt 4.25836665 2.38113598 14.91148313 +Pt 7.12938547 2.373545 14.88947308 +Pt 2.84431376 4.84235913 14.87918566 +Pt 5.73370442 4.80364037 15.39258862 +Pt 8.55477389 4.85546679 14.90038782 +O 5.50169672 2.97749578 17.66078901 +C 7.42798446 4.39569229 18.00996582 +C 7.4337746 4.33825201 19.54672289 +C 6.08217686 4.01456619 17.39165388 +H 7.73392617 5.3814365 17.65584834 +H 8.14101951 3.66238123 17.61653927 +H 7.07259942 3.37676824 19.91347985 +H 8.45565521 4.48379019 19.90262427 +H 6.82350618 5.13252598 19.98411404 +C 0.64054918 -1.82838015 17.48989476 +H 0.80251602 -0.79360643 17.18962697 +H -0.39309521 -2.15132926 17.40841335 +H 0.9541798 -1.89834625 18.53386912 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 707, +label = "[Pt]=CCC=[Pt] + C$[Pt] <=> [Pt]=CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06539e-08,'m^2/(molecule*s)'), n=0.675781, Ea=(198.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04213, dn = +|- 0.00531658, dEa = +|- 0.0334837 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,D} +6 *3 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {5,D} +11 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03081288 1.63855752 12.64407159 +Pt 2.83189504 1.63698494 12.57473708 +Pt 5.69519348 1.63005904 12.6797416 +Pt 1.40624721 4.08162717 12.58383619 +Pt 4.26374541 4.07641989 12.59680682 +Pt 7.0516761 4.1041847 12.63586298 +Pt 2.82477949 6.52707623 12.61058109 +Pt 5.65222753 6.55228898 12.62948409 +Pt 8.53018571 6.57223586 12.63043644 +Pt -0.02976748 0.03922668 15.00740342 +Pt 2.86210396 -0.00623658 14.91380739 +Pt 5.65189838 -0.10424656 15.19374223 +Pt 1.42156475 2.3985062 14.89901994 +Pt 4.22690529 2.36083661 14.90924472 +Pt 7.0524238 2.53653899 15.08877064 +Pt 2.76651765 4.74116777 14.91556409 +Pt 5.67901936 4.93057836 15.0847368 +Pt 8.48696378 4.91159478 14.901684 +C 7.15045931 1.12518909 17.62628097 +C 7.08936252 2.45939232 16.97130644 +C 7.0581616 0.05533981 16.56284701 +H 8.08322475 1.03964508 18.2078584 +H 6.32641251 1.02680246 18.35268877 +H 7.04262391 3.34420578 17.60858113 +H 7.64737267 -1.20687999 17.01789923 +C 4.07746938 5.61006567 16.0826226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 708, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17591e-07,'m^2/(molecule*s)'), n=0.417538, Ea=(67.1749,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02322, dn = +|- 0.00295689, dEa = +|- 0.0186224 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02566076 1.66639961 12.63092389 +Pt 2.81412109 1.61161616 12.60049808 +Pt 5.69709649 1.64432595 12.61465676 +Pt 1.46766765 4.11686304 12.58885955 +Pt 4.27436891 4.12356164 12.60410821 +Pt 7.10831231 4.10002487 12.61414678 +Pt 2.85018933 6.53300388 12.63711868 +Pt 5.68253716 6.54454546 12.68816029 +Pt 8.4860965 6.5930642 12.63618038 +Pt 0.02665818 0.09158139 14.94032306 +Pt 2.89437423 0.06376968 15.21620818 +Pt 5.75062235 0.02343953 14.95636234 +Pt 1.42477753 2.49893681 14.87922788 +Pt 4.25843673 2.42270369 14.83175293 +Pt 7.12585879 2.5050427 15.17697662 +Pt 2.89787506 4.968522 15.20800282 +Pt 5.82413366 4.97396936 15.02699823 +Pt 8.66435877 4.96728285 14.85054106 +C 5.10677867 3.64172009 17.35193503 +C 6.53039615 3.75818613 16.76565235 +C 4.33903897 3.9448445 16.08263579 +H 4.87221556 2.66533488 17.78336283 +H 4.94380055 4.41063436 18.11973788 +H 7.35436726 3.63604757 17.47993216 +O 2.75561825 -1.19164707 17.76811887 +C 2.52129538 1.10969635 18.08030803 +C 2.7318493 -0.08064868 17.17219662 +H 2.45257803 2.04781615 17.540262 +H 1.58984197 0.93273861 18.62760208 +H 3.3337371 1.14047963 18.81295972 +H 2.57669455 -2.20659374 16.98331114 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 709, +label = "OC[Pt] + NC#[Pt] <=> OC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.57972e-14,'m^2/(molecule*s)'), n=1.54318, Ea=(159.395,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02457, dn = +|- 0.00312696, dEa = +|- 0.0196935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00687614 1.61311463 12.59452849 +Pt 2.82391228 1.61380726 12.59858074 +Pt 5.65308263 1.61697503 12.59981174 +Pt 1.41059681 4.09590856 12.56531483 +Pt 4.25483049 4.0771249 12.63308228 +Pt 7.0587069 4.07694143 12.6275073 +Pt 2.84478983 6.5500395 12.65161798 +Pt 5.65287442 6.51322104 12.6372725 +Pt 8.4602963 6.54869504 12.65089727 +Pt -0.02201532 -0.04667303 15.06269596 +Pt 2.80750406 -0.04557805 15.06263455 +Pt 5.64089182 -0.04505039 14.95372729 +Pt 1.39800159 2.50188464 14.87123237 +Pt 4.21561234 2.3770898 14.9284447 +Pt 7.07314297 2.37618852 14.91676724 +Pt 2.7982154 4.86813354 14.92917473 +Pt 5.63645927 4.74728293 15.05655784 +Pt 8.49366553 4.86988866 14.93628089 +O 6.73172717 4.55029047 17.78315278 +C 5.66707331 4.92479617 17.04925722 +H 4.74472426 4.8060543 17.62604015 +H 5.64750627 6.32939071 17.03161796 +H 7.52132163 4.53076492 17.18895779 +N 1.38776808 1.13166852 17.46730226 +C 1.38471896 0.12695871 16.515627 +H 2.23638811 1.27746932 18.00148266 +H 0.52605816 1.31398113 17.96807207 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 710, +label = "[Pt]N=C + O=C[Pt] <=> O=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05523e-15,'m^2/(molecule*s)'), n=2.41448, Ea=(13.6976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01062, dn = +|- 0.00136065, dEa = +|- 0.00856935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0177876 1.62182925 12.66038943 +Pt 2.82858921 1.63049636 12.5814125 +Pt 5.67672353 1.63579834 12.62710841 +Pt 1.41416218 4.08459148 12.5847483 +Pt 4.24361365 4.08378724 12.58859024 +Pt 7.0795357 4.05164197 12.62965094 +Pt 2.8477739 6.54611061 12.62678533 +Pt 5.63954364 6.55316009 12.61477856 +Pt 8.48633826 6.53044874 12.57757817 +Pt 0.02351933 -0.0547776 15.12763771 +Pt 2.84406495 -0.00865595 14.91539342 +Pt 5.64437613 -0.02356162 14.90269952 +Pt 1.42269644 2.44522797 14.90269834 +Pt 4.2199647 2.43963853 14.90427516 +Pt 7.05413 2.47853305 15.08807329 +Pt 2.81565672 4.88156347 14.91587003 +Pt 5.65995588 4.89962549 14.89172255 +Pt 8.50120824 4.91515723 14.91642703 +N 7.09671293 2.28399913 17.09559341 +C 6.53130488 3.00210435 17.97440167 +H 5.93194593 3.88525888 17.74140858 +H 6.64827105 2.73239594 19.0272048 +O 0.46713326 -0.79004977 17.92675191 +C 0.00536197 -0.01955008 17.14996601 +H -0.6185045 1.02109738 17.36661322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 711, +label = "CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97446e-07,'m^2/(molecule*s)'), n=0.767585, Ea=(269.041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04188, dn = +|- 0.00528536, dEa = +|- 0.033287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02567645 1.65773091 12.62578984 +Pt 2.81909924 1.63862753 12.608917 +Pt 5.67005134 1.67207723 12.6498413 +Pt 1.40177433 4.08260296 12.61817842 +Pt 4.22695513 4.10420831 12.58585585 +Pt 7.05767351 4.07474329 12.65028113 +Pt 2.83428061 6.56513971 12.61964551 +Pt 5.65807173 6.56232599 12.60772746 +Pt 8.46613977 6.56265713 12.60654814 +Pt -0.08247081 0.01315148 14.96815786 +Pt 2.87956463 -0.01354491 15.07157485 +Pt 5.61553524 0.01344562 14.9311634 +Pt 1.39656511 2.53259114 14.96771546 +Pt 4.17348845 2.5067864 14.91261656 +Pt 6.9255394 2.55182835 15.14201727 +Pt 2.78525293 4.94548862 14.92307223 +Pt 5.58363608 4.97218492 14.90487723 +Pt 8.4799417 4.96769487 14.92970542 +C 6.98203794 3.25019511 18.18251168 +C 7.35564366 2.56441826 16.94154898 +H 6.28341405 4.07443693 18.00046811 +H 6.50919851 2.51460518 18.84899547 +H 7.87479382 3.63047226 18.69378591 +O 2.54552737 0.13382474 18.02311213 +C 0.95892369 1.09505354 16.3717223 +C 2.11038346 0.41324864 16.94210167 +H 0.06353445 1.63649794 17.057513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 712, +label = "CC(C)=[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000137231,'m^2/(molecule*s)'), n=-0.595688, Ea=(159.96,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01103, dn = +|- 0.00141284, dEa = +|- 0.00889805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {10,S} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03831571 1.68353652 12.64656993 +Pt 2.8259429 1.61415619 12.65557244 +Pt 5.68105548 1.68797458 12.65542548 +Pt 1.40875967 4.09961495 12.57404291 +Pt 4.21951142 4.08995491 12.56525813 +Pt 7.06908853 4.09831323 12.6021063 +Pt 2.82334099 6.56706034 12.58333672 +Pt 5.66494008 6.6046236 12.60077894 +Pt 8.4802064 6.58881595 12.62032193 +Pt -0.0325977 0.07334393 14.9172263 +Pt 2.83759581 0.0203487 15.2980372 +Pt 5.67453588 0.08560365 14.90969632 +Pt 1.40455494 2.49720466 14.90464947 +Pt 4.18898941 2.49423609 14.93598361 +Pt 7.01521488 2.59179169 15.25704617 +Pt 2.79665825 4.96563739 14.90196015 +Pt 5.57938544 4.99228595 14.78289602 +Pt 8.50112754 4.96209222 14.85209725 +C 8.24229164 2.8200098 17.9892479 +C 6.32368702 4.3620242 17.61315639 +C 7.16929651 3.33294464 17.07678272 +H 8.32569649 3.43266672 18.89369429 +H 9.21360363 2.77973617 17.49067558 +H 7.99865583 1.79652642 18.29359105 +H 6.31348749 4.41083807 18.70800203 +H 5.32329835 4.47188647 17.18801791 +H 6.7991531 5.50221122 17.30617245 +C 4.24437508 -0.46230241 17.96336451 +C 1.80119161 0.13121324 18.12892534 +C 2.90392959 -0.41251946 17.26041863 +H 4.66799378 0.54970469 18.00922607 +H 4.96977061 -1.09921539 17.45434581 +H 4.11745412 -0.8169386 18.99473755 +H 1.79048332 -0.38066829 19.10012243 +H 0.81872681 0.03785881 17.66580992 +H 1.99308854 1.1909303 18.32616295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 713, +label = "CC[Pt] + [Pt] <=> CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29461e-10,'m^2/(molecule*s)'), n=0.745605, Ea=(82.1753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01023, dn = +|- 0.00131156, dEa = +|- 0.00826018 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0216368 1.63159056 12.59702769 +Pt 2.85383266 1.64100258 12.58276263 +Pt 5.68691894 1.63411483 12.59547443 +Pt 1.43237739 4.08310508 12.58047263 +Pt 4.28386981 4.0960445 12.62882067 +Pt 7.0689487 4.10249889 12.66395291 +Pt 2.86044058 6.54056422 12.6007234 +Pt 5.68450934 6.53290004 12.62336473 +Pt 8.52042429 6.53711359 12.59267228 +Pt 0.0543675 0.0091793 14.96243232 +Pt 2.91669894 0.02800097 14.90044009 +Pt 5.72277688 -0.0031138 14.92973948 +Pt 1.47300208 2.44673199 14.92818725 +Pt 4.29783292 2.43529855 14.91684803 +Pt 7.1483925 2.41912507 14.92402737 +Pt 2.85501243 4.89079678 14.90223907 +Pt 5.75413496 4.89054288 15.10559608 +Pt 8.58147422 4.89920157 14.91922852 +C 4.6006011 4.68968025 18.22530447 +C 5.83385411 5.01313037 17.39962499 +H 4.11888564 3.77060696 17.88972529 +H 3.86211957 5.49338581 18.20885875 +H 4.91986324 4.54500867 19.26461642 +H 6.55062612 4.19377727 17.38811937 +H 6.34834729 5.91862536 17.72179164 +H 5.16247672 5.86590035 16.29794716 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 714, +label = "C=[Pt] + C=[Pt] <=> C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00417713,'m^2/(molecule*s)'), n=-1.04628, Ea=(134.854,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00897, dn = +|- 0.00115044, dEa = +|- 0.00724545 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05734199 1.65492365 12.62870407 +Pt 2.78727935 1.59149871 12.62604636 +Pt 5.64418485 1.64539801 12.62934309 +Pt 1.42902376 4.06202156 12.55075679 +Pt 4.25414163 4.09543234 12.65409288 +Pt 7.05268068 4.07879525 12.59590437 +Pt 2.79142602 6.53881775 12.59143656 +Pt 5.62042841 6.53296103 12.6419828 +Pt 8.45300037 6.56296107 12.59255422 +Pt -0.13705842 0.05634665 14.90991382 +Pt 2.71341288 -0.01849033 15.10989281 +Pt 5.58408731 0.00837886 14.94056697 +Pt 1.33903151 2.45089718 14.94226253 +Pt 4.111075 2.38702906 14.91805013 +Pt 6.97323704 2.48617807 15.11730296 +Pt 2.7633322 4.90615709 14.92407093 +Pt 5.58900862 4.90043267 15.00404972 +Pt 8.54923626 4.89968709 14.78331152 +C 6.35526981 3.94257772 16.7235834 +H 5.55090543 3.58865525 17.36208175 +H 7.3357335 3.87407444 17.18377043 +C 6.40675644 5.88243354 16.7087878 +H 5.61440979 6.26456856 17.34573388 +H 7.38816348 5.9019887 17.17150881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 715, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58337e-18,'m^2/(molecule*s)'), n=2.03355, Ea=(152.941,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00856, dn = +|- 0.00109841, dEa = +|- 0.00691777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02195641 1.64390488 12.65918825 +Pt 2.82005343 1.64020365 12.58572813 +Pt 5.67659671 1.65157975 12.63877688 +Pt 1.40730951 4.09071114 12.59505664 +Pt 4.23773434 4.09364778 12.59306795 +Pt 7.07031904 4.0711335 12.63289604 +Pt 2.83388774 6.5471789 12.61292439 +Pt 5.64401739 6.55070035 12.59882761 +Pt 8.48535357 6.54211981 12.57895594 +Pt -0.01463946 0.00644751 15.03126739 +Pt 2.81332909 0.00969059 14.90601961 +Pt 5.63336948 -0.00310012 14.90311234 +Pt 1.41328932 2.4661343 14.94160633 +Pt 4.21073072 2.46174758 14.90682764 +Pt 7.04856449 2.45503352 15.16120538 +Pt 2.81233076 4.90885072 14.93480813 +Pt 5.63795984 4.92251583 14.90771789 +Pt 8.48424373 4.92308655 14.91220114 +O 8.36818004 1.66583746 17.73962416 +C 5.93626168 2.25098757 18.04164025 +C 7.14326693 2.55882774 17.19219617 +H 5.23048052 3.07163387 17.88886524 +H 6.21675443 2.23462844 19.10071536 +H 5.44306464 1.31770858 17.78343601 +H 7.56780058 3.52945346 17.456418 +H 9.14236742 1.98027046 17.1907388 +O 3.02363007 6.97916456 17.88146781 +O 5.34287278 7.01693085 17.87398534 +C 4.25481193 7.45005054 17.59995442 +H 3.00631477 6.03422433 17.63153234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 716, +label = "[Pt]CCC=[Pt] + [Pt]C=N <=> [Pt]=CCC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.68718e-09,'m^2/(molecule*s)'), n=0.594225, Ea=(181.893,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01431, dn = +|- 0.00183039, dEa = +|- 0.0115277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00349783 1.61761099 12.6305278 +Pt 2.83389406 1.6552371 12.55610798 +Pt 5.68007556 1.6284221 12.62962947 +Pt 1.37215046 4.11222654 12.65123678 +Pt 4.27683613 4.0993601 12.61946131 +Pt 7.07385821 4.09385502 12.60529782 +Pt 2.84102506 6.53992486 12.62542706 +Pt 5.63429057 6.53654763 12.66700063 +Pt 8.50805219 6.5541898 12.62892978 +Pt -0.03597654 -0.06778857 15.17876691 +Pt 2.81156854 0.04783804 14.87070829 +Pt 5.69489456 -0.03495334 15.0410897 +Pt 1.45005131 2.41429872 14.9047983 +Pt 4.24933069 2.42060767 14.90651506 +Pt 7.13083509 2.45999164 14.95986998 +Pt 2.86795261 4.81075458 14.89091629 +Pt 5.67616846 4.87977648 15.11463146 +Pt 8.51873067 4.94717249 15.04220154 +C 6.85735656 1.13988728 17.59506623 +C 7.29126429 2.40596423 16.91850964 +C 6.9749979 -0.05002672 16.64610243 +H 7.45424958 0.96732443 18.50324352 +H 5.80816466 1.21073921 17.92133642 +H 8.1419014 2.92894797 17.35943748 +H 6.46567422 3.61705008 17.18326861 +H 6.94565433 -0.99574034 17.19679227 +N 7.79069178 5.22788858 16.97005877 +C 6.48261056 4.8531733 17.04507811 +H 5.87401302 5.30449182 17.834774 +H 8.0151772 6.11677225 17.40922995 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 717, +label = "CC(O)[Pt] + C=C=C[Pt] <=> CC(O)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7589e-21,'m^2/(molecule*s)'), n=2.51566, Ea=(40.9905,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05, dn = +|- 0.00628624, dEa = +|- 0.0395906 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00084885 1.62062343 12.6696503 +Pt 2.83998949 1.63197228 12.58102356 +Pt 5.68785888 1.66044163 12.6134005 +Pt 1.42056934 4.0802191 12.63507975 +Pt 4.24844628 4.10071127 12.61331953 +Pt 7.13746101 4.05522143 12.72357243 +Pt 2.8367084 6.53847063 12.57354662 +Pt 5.64278453 6.54789209 12.63037814 +Pt 8.47071323 6.51311561 12.59226266 +Pt 0.03776347 -0.0347362 15.06304526 +Pt 2.83786802 0.0100187 14.91442744 +Pt 5.6407063 0.01801334 14.84338321 +Pt 1.45407935 2.42776682 14.92926972 +Pt 4.26606335 2.45444715 14.89349062 +Pt 7.11497109 2.4706484 15.23533168 +Pt 2.87398384 4.89588369 14.97903505 +Pt 5.72153162 4.8907698 14.93012304 +Pt 8.51746857 4.91114137 15.17768195 +O 8.34933422 2.45042387 17.89308345 +C 5.99845381 2.38444874 18.12895434 +C 7.19353938 2.08500135 17.25503717 +H 5.11019503 1.87266933 17.76007444 +H 5.80656187 3.46197576 18.115961 +H 6.21003646 2.07703692 19.15834664 +H 7.25271267 0.79911709 17.16216612 +H 9.09396107 2.34823996 17.25822062 +C 5.15597787 -1.80968039 17.02423498 +C 6.31068696 -1.11772836 16.42124121 +C 7.55019426 -0.50547032 16.8104339 +H 5.39681753 -2.67861164 17.63655542 +H 4.43074718 -1.15499511 17.51199517 +H 8.12024218 -0.83136567 17.68553221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 718, +label = "CO[Pt] + [Pt] <=> O=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.28834e-12,'m^2/(molecule*s)'), n=1.41044, Ea=(244.637,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07772, dn = +|- 0.00964304, dEa = +|- 0.0607316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {4,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {3,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03746985 1.65179463 12.61040203 +Pt 2.80034936 1.64621938 12.58149252 +Pt 5.63761953 1.65896626 12.63554381 +Pt 1.38202147 4.10830749 12.5892517 +Pt 4.21031252 4.10522732 12.60006497 +Pt 7.03618764 4.06729248 12.66766779 +Pt 2.79894186 6.56161827 12.60944393 +Pt 5.61477056 6.55784526 12.61041857 +Pt 8.45007241 6.54792801 12.58012835 +Pt -0.07917732 0.03156299 14.99586395 +Pt 2.7514753 0.03748099 14.92645912 +Pt 5.54671946 0.00548225 14.90496811 +Pt 1.36068554 2.49501462 14.88927171 +Pt 4.14154288 2.49310973 14.9139807 +Pt 7.00859192 2.48657427 15.06700419 +Pt 2.7467039 4.94222602 14.93115468 +Pt 5.56534307 4.97251494 14.93497017 +Pt 8.41926742 4.95468699 14.92394789 +O 6.92658449 2.16083235 16.95368465 +C 8.16898927 0.98299297 18.0177984 +H 8.9242662 1.75384025 18.08867906 +H 7.3348226 1.08146552 18.70042595 +H 8.59144416 -0.02489015 18.07479659 +H 8.09597556 0.54046992 16.58965312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 719, +label = "C=CC=[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.57638e-18,'m^2/(molecule*s)'), n=1.45561, Ea=(151.99,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02974, dn = +|- 0.00377597, dEa = +|- 0.023781 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *3 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02936836 1.63254836 12.62471719 +Pt 2.81961718 1.63740786 12.57022853 +Pt 5.65693683 1.58862993 12.72387071 +Pt 1.4242279 4.0935354 12.59454776 +Pt 4.20417854 4.09253377 12.62814228 +Pt 7.03283577 4.02554452 12.59653374 +Pt 2.80974577 6.54028201 12.65018526 +Pt 5.63695078 6.5422012 12.58254538 +Pt 8.49673627 6.54910439 12.58416664 +Pt 0.13803536 0.01135615 14.93488734 +Pt 2.82637633 0.01664856 14.87865308 +Pt 5.50230873 0.02711647 15.17601781 +Pt 1.40078479 2.48329965 14.89118874 +Pt 4.19030335 2.48704438 14.91983268 +Pt 7.0331098 2.5154292 15.14773789 +Pt 2.79667544 4.88490678 15.07591958 +Pt 5.6581257 4.89410603 14.90937463 +Pt 8.41364659 4.8687492 14.81410308 +C 6.09806261 2.57679847 18.06689635 +C 6.28618976 3.08074236 19.30305215 +C 7.19868469 2.26291048 17.16203969 +H 5.08681154 2.38085121 17.71970415 +H 5.44915714 3.29278749 19.95687317 +H 7.27969981 3.30116547 19.6808055 +H 8.18327818 2.57590756 17.52758158 +C -3.13774379 -0.90436787 17.21649274 +C -1.86694299 -1.15832275 16.62791415 +C -0.82619747 -0.22332852 16.57685418 +H -3.87563452 -1.69538993 17.28184475 +H -3.23023065 -0.11541486 17.95688401 +H -1.05649356 0.97845306 17.19527988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 720, +label = "CN[Pt] + C=[Pt] <=> C#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.17595e-08,'m^2/(molecule*s)'), n=0.656745, Ea=(71.5073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01783, dn = +|- 0.0022768, dEa = +|- 0.0143392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00465771 1.62859339 12.63381348 +Pt 2.83885683 1.62919697 12.60300954 +Pt 5.69611446 1.63777849 12.63014599 +Pt 1.43692156 4.05884462 12.62424906 +Pt 4.25718048 4.07996566 12.59612671 +Pt 7.09159016 4.06223611 12.62532161 +Pt 2.86415475 6.52873966 12.62231823 +Pt 5.66848747 6.53151082 12.60586924 +Pt 8.50425511 6.53317979 12.57781031 +Pt 0.02339584 -0.05417586 15.02184657 +Pt 2.91145486 -0.05237325 14.92101898 +Pt 5.68453887 -0.04654233 14.91195176 +Pt 1.46759173 2.43626561 15.02056462 +Pt 4.25807785 2.43881887 14.9119321 +Pt 7.03134563 2.47149844 15.03253572 +Pt 2.85519561 4.87936099 14.94517633 +Pt 5.67653767 4.89023625 14.91959073 +Pt 8.53742834 4.89687681 14.9158023 +N 7.35292496 2.39335925 17.09149267 +C 6.29168458 1.91131271 17.98288476 +H 6.63833061 1.9556717 19.02130906 +H 5.3820819 2.51497248 17.88905124 +H 6.04479346 0.87875977 17.72882021 +H 7.66212337 3.3200483 17.38843827 +C 1.03979719 1.01902909 16.41727007 +H 1.78794338 0.58414936 17.09654224 +H 0.04262855 1.60365254 16.98862811 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 721, +label = "OC[Pt] + [Pt]C#N <=> OC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.08096e-14,'m^2/(molecule*s)'), n=1.82423, Ea=(119.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02521, dn = +|- 0.00320744, dEa = +|- 0.0202004 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00493563 1.63659655 12.57220015 +Pt 2.82486077 1.6355793 12.5818875 +Pt 5.65827026 1.63693662 12.58455819 +Pt 1.42474036 4.09477508 12.61016839 +Pt 4.2473706 4.1029029 12.65074226 +Pt 7.0561157 4.0975936 12.63413758 +Pt 2.82604117 6.52449066 12.6199369 +Pt 5.657122 6.51882341 12.63620843 +Pt 8.48811262 6.53932925 12.59639027 +Pt -0.00656213 0.02981614 14.90491048 +Pt 2.82709884 0.01977104 14.91974814 +Pt 5.64498229 0.01942155 14.91470401 +Pt 1.39495477 2.44108707 14.90887548 +Pt 4.23726761 2.43416742 14.89614615 +Pt 7.07875407 2.43394716 14.9161166 +Pt 2.78822057 4.91334423 15.04531715 +Pt 5.68525185 4.90743878 15.1332453 +Pt 8.49464124 4.90357585 14.9170458 +O 6.0731364 3.90042923 17.8814211 +C 5.62296168 4.91044489 17.12979746 +H 5.7597563 5.85494945 17.66402198 +H 4.13975325 4.88124819 17.15902147 +H 6.04991122 3.06011952 17.37876931 +N 2.15052155 4.94293445 18.03809844 +C 2.88081339 4.91526138 17.0960438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 722, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02926e-15,'m^2/(molecule*s)'), n=2.48438, Ea=(172.735,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01147, dn = +|- 0.0014694, dEa = +|- 0.00925421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01491528 1.65025827 12.61771781 +Pt 2.85349257 1.63421337 12.60699836 +Pt 5.67667775 1.63358195 12.63852408 +Pt 1.41946635 4.08230088 12.58550413 +Pt 4.26360087 4.09190851 12.60208342 +Pt 7.0868251 4.05261051 12.66042939 +Pt 2.8214501 6.54586423 12.60457088 +Pt 5.70812099 6.50326071 12.58641388 +Pt 8.54017251 6.54463094 12.66387962 +Pt 0.08012669 -0.03205987 14.82343867 +Pt 2.84038931 -0.00085036 14.93870684 +Pt 5.63609615 -0.04214402 15.14308615 +Pt 1.42674103 2.44716712 14.9106656 +Pt 4.16451308 2.44796007 14.94876876 +Pt 7.16633244 2.33546528 15.25109295 +Pt 2.8043681 4.90998248 14.89855911 +Pt 5.67522156 5.00157946 15.03384133 +Pt 8.51019528 4.87502776 14.93126803 +O 5.03703455 3.44512638 18.49637924 +C 5.35665469 2.95605213 17.46098531 +C 5.60076977 3.33545431 16.07279757 +H 5.66802876 1.692342 17.35663518 +O 7.22512047 0.34089114 17.66679923 +C 6.53335228 0.86297297 16.65008907 +H 7.51819682 -0.56833956 17.45403032 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 723, +label = "NC[Pt] + [Pt] <=> CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93701e-08,'m^2/(molecule*s)'), n=-0.213415, Ea=(91.0475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01186, dn = +|- 0.00151951, dEa = +|- 0.00956987 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00622769 1.63468391 12.59657688 +Pt 2.82610941 1.63737899 12.58824598 +Pt 5.66065316 1.63066578 12.60132566 +Pt 1.40256363 4.08226967 12.59108282 +Pt 4.24480429 4.08660206 12.61331828 +Pt 7.04348333 4.09883403 12.66157868 +Pt 2.83030754 6.53494979 12.60180247 +Pt 5.65648088 6.53394965 12.61298829 +Pt 8.49281363 6.53276057 12.59913632 +Pt -0.00983553 0.01543208 14.93949345 +Pt 2.85087531 0.01058853 14.91075454 +Pt 5.65946972 -0.00732938 14.93613551 +Pt 1.41661817 2.44024288 14.93650232 +Pt 4.24181806 2.43025414 14.92445281 +Pt 7.08913813 2.42095625 14.93915335 +Pt 2.79779348 4.88503148 14.91831962 +Pt 5.68900607 4.88439594 15.0376344 +Pt 8.51647912 4.89504437 14.94247629 +N 6.28615452 6.11174883 18.1526001 +C 5.59622763 5.05581344 17.63929397 +H 6.14688547 4.13059068 17.54816439 +H 4.57479215 4.94617309 17.98688068 +H 7.25195265 6.21558177 17.86800637 +H 5.80188177 6.9957952 18.23684163 +H 4.85767322 5.56733748 16.27932143 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 724, +label = "NC#[Pt] + OC#[Pt] <=> NC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.88386e-07,'m^2/(molecule*s)'), n=-0.0635043, Ea=(177.272,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08374, dn = +|- 0.0103603, dEa = +|- 0.0652488 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *6 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03230855 1.57678571 12.5825602 +Pt 2.83565454 1.59049529 12.57790471 +Pt 5.66666506 1.6022381 12.58583247 +Pt 1.4392224 4.06592378 12.58878298 +Pt 4.27681167 4.07582403 12.64216851 +Pt 7.07914431 4.1013063 12.59951742 +Pt 2.84909369 6.52160341 12.65699009 +Pt 5.63812472 6.48824168 12.72909733 +Pt 8.51833472 6.53223135 12.6245223 +Pt 0.0268527 -0.0698342 15.23151167 +Pt 2.83436846 -0.06207552 14.95013866 +Pt 5.66470389 -0.05754262 15.09351815 +Pt 1.46783034 2.40446111 14.90295119 +Pt 4.21703511 2.38988039 14.88620991 +Pt 7.14160527 2.43098302 14.80854794 +Pt 2.85730552 4.82880446 14.94903983 +Pt 5.70167965 4.78605925 15.26331773 +Pt 8.54238944 4.8684156 14.90268736 +N 6.00015339 5.03792327 18.08016632 +C 6.04624636 4.15816164 17.10424036 +H 6.18836672 4.75039515 19.03450508 +H 5.79776736 6.02702029 17.93882375 +O 6.90770979 1.38077407 17.44266107 +C 7.05568785 0.98861803 16.20053511 +H 6.56369576 2.38203429 17.43917601 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 725, +label = "ON[Pt] + [Pt]C#N <=> ON=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.54902e-14,'m^2/(molecule*s)'), n=1.79896, Ea=(97.8924,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01603, dn = +|- 0.00204841, dEa = +|- 0.0129008 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00867261 1.63089854 12.65059617 +Pt 2.84349222 1.61545699 12.57558688 +Pt 5.68609105 1.6113712 12.62958175 +Pt 1.43319496 4.06959632 12.59368239 +Pt 4.26575144 4.07067481 12.58041575 +Pt 7.09760447 4.03657246 12.64853994 +Pt 2.83891867 6.52733497 12.60637414 +Pt 5.6856655 6.51765999 12.56926327 +Pt 8.52529182 6.52626943 12.59629008 +Pt 0.08400644 -0.06730889 14.8995317 +Pt 2.86746756 -0.03766159 14.9082605 +Pt 5.69452234 -0.07769517 15.00080542 +Pt 1.50068136 2.41194387 14.92266363 +Pt 4.27213631 2.41683034 14.88842895 +Pt 7.19014481 2.42924609 15.08070064 +Pt 2.89541473 4.84327821 14.90609138 +Pt 5.6990048 4.89043096 14.91218197 +Pt 8.55207645 4.87993877 14.92095875 +O 7.78076561 2.6852464 17.89240581 +N 6.89002048 2.25945402 16.98316797 +H 6.30834051 0.97137636 17.26280632 +H 8.38018367 3.35052242 17.47740428 +N 5.44490949 -1.04954591 17.83288916 +C 5.79646557 -0.1643345 17.12057506 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 726, +label = "O=CO[Pt] + [Pt]N=C <=> C=NOC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45548e-13,'m^2/(molecule*s)'), n=2.14917, Ea=(175.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01913, dn = +|- 0.00244183, dEa = +|- 0.0153786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 N u0 p1 c0 {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *2 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01802277 1.61710678 12.58855707 +Pt 2.84444802 1.62552259 12.57817725 +Pt 5.672828 1.61457798 12.57916953 +Pt 1.40165285 4.0870281 12.66210008 +Pt 4.26171237 4.06934891 12.58910702 +Pt 7.10497523 4.0778235 12.62730133 +Pt 2.8470182 6.51806203 12.59516899 +Pt 5.6771345 6.51914184 12.59006126 +Pt 8.50822911 6.50549412 12.62278683 +Pt 0.03223088 -0.04724376 14.92220709 +Pt 2.86188455 -0.02279314 14.89460589 +Pt 5.7066949 -0.03334901 14.9128532 +Pt 1.47254317 2.36861446 14.92628914 +Pt 4.28285452 2.39926943 14.92423942 +Pt 7.10091175 2.36602469 14.89416282 +Pt 2.89516062 4.85582188 14.93295677 +Pt 5.66970415 4.85899014 14.91157963 +Pt 8.56815386 4.8201321 15.08202817 +O 6.4536768 4.93240624 17.6313527 +O 6.71318993 2.86869511 18.60659199 +C 6.0608496 3.83673237 18.25337786 +H 4.9633797 3.90626352 18.43006988 +N 8.33232636 4.85743607 17.03781581 +C 9.07293547 4.91863702 18.05991223 +H 10.15583715 4.93697541 17.91814209 +H 8.65678175 4.95765206 19.06023044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 727, +label = "O=CC[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15764e-13,'m^2/(molecule*s)'), n=1.48725, Ea=(92.7394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01581, dn = +|- 0.00202083, dEa = +|- 0.0127271 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00984268 1.61542936 12.60200223 +Pt 2.83194686 1.62938512 12.58312391 +Pt 5.65897504 1.63035207 12.58752391 +Pt 1.44669786 4.09105054 12.61979026 +Pt 4.24965502 4.10694473 12.67285935 +Pt 7.05721356 4.09857867 12.59434025 +Pt 2.83875076 6.54022697 12.61658588 +Pt 5.6440273 6.52456641 12.6684097 +Pt 8.49321905 6.54021612 12.58898868 +Pt 0.0142753 0.02136197 15.0638257 +Pt 2.84377714 0.00835564 14.91320797 +Pt 5.64643994 0.0071035 14.93480869 +Pt 1.41542114 2.43604045 14.92349672 +Pt 4.24009716 2.42919415 14.90257533 +Pt 7.08848843 2.44489293 14.87713182 +Pt 2.81742677 4.90419903 15.04594823 +Pt 5.71261781 4.87189056 15.13101287 +Pt 8.49424709 4.88545106 14.87683372 +O 4.56988532 3.18022019 18.38546325 +C 5.9792331 4.83000903 17.23661228 +C 4.78266433 4.21798528 17.8341357 +H 6.0753022 5.87519587 17.52982875 +H 6.86075664 4.24648831 17.50468247 +H 3.79419077 4.94984698 17.60521368 +O 3.80121801 7.70434837 17.91256374 +C 2.83735976 5.73700716 16.84853887 +C 3.57761486 7.03243494 16.93335537 +H 2.01301842 5.60065983 17.5554526 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 728, +label = "ON=[Pt] + N=[Pt] <=> N[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8426e-08,'m^2/(molecule*s)'), n=1.18265, Ea=(121.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03757, dn = +|- 0.00475119, dEa = +|- 0.0299229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *6 X u0 p0 c0 {4,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00999229 1.62916265 12.6288861 +Pt 2.84380585 1.62967877 12.57935891 +Pt 5.70773141 1.64088198 12.64728287 +Pt 1.43089179 4.05843354 12.63504258 +Pt 4.25343951 4.08309745 12.58327388 +Pt 7.09557268 4.04459046 12.6470575 +Pt 2.86368574 6.53988622 12.63502053 +Pt 5.6734784 6.53050691 12.57940282 +Pt 8.49094469 6.54040882 12.59088446 +Pt -0.06308015 -0.08309866 14.9640127 +Pt 2.88994687 -0.03338287 14.92449855 +Pt 5.64332502 -0.03541419 14.92038386 +Pt 1.45648617 2.54886578 14.96395374 +Pt 4.24163204 2.462633 14.89352722 +Pt 7.0322557 2.47913208 15.10996182 +Pt 2.83933427 4.89978941 14.94226636 +Pt 5.65136554 4.90387325 14.89363036 +Pt 8.51529801 4.93893809 14.920453 +O 7.92953758 1.96113634 17.71939574 +N 6.99755492 2.49914826 17.02104127 +H 8.68875362 1.52277988 17.11227037 +N 1.2859306 0.89268249 16.187334 +H 1.83898434 0.57333198 16.99089832 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 729, +label = "CC(C)[Pt] + NC#[Pt] <=> CC(C)=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.74261e-12,'m^2/(molecule*s)'), n=0.588599, Ea=(176.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01419, dn = +|- 0.00181577, dEa = +|- 0.0114357 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01199959 1.63165766 12.66044224 +Pt 2.84643631 1.64095867 12.5782963 +Pt 5.69988977 1.63300206 12.6583029 +Pt 1.41305393 4.08515832 12.57269586 +Pt 4.27130389 4.08461481 12.57338363 +Pt 7.09169967 4.07016849 12.62463638 +Pt 2.8392752 6.55118748 12.61381716 +Pt 5.65023396 6.57605649 12.63263202 +Pt 8.52612836 6.57220442 12.62820622 +Pt -0.00268447 -0.04088819 15.10636057 +Pt 2.85765782 0.01716293 14.94129812 +Pt 5.70386587 -0.03641894 15.11668284 +Pt 1.44961818 2.43632632 14.88108103 +Pt 4.27674851 2.43707944 14.89364805 +Pt 7.11666941 2.60575132 15.13058839 +Pt 2.85052288 4.82375092 14.85174087 +Pt 5.68338319 4.94418837 14.89862799 +Pt 8.52644941 4.95390643 14.90834652 +C 8.44983372 2.62359316 17.8820328 +C 5.919854 2.77898457 17.94221686 +C 7.1510805 2.4327833 17.14113459 +H 8.36615757 2.29103298 18.92424602 +H 8.68905749 3.69515037 17.8815579 +H 9.28619223 2.10813934 17.40308171 +H 5.00579665 2.37528563 17.49848192 +H 6.01452597 2.43200124 18.97925171 +H 5.81671342 3.87243611 17.95629239 +H 7.02693727 1.05464654 17.06494973 +N 7.24157191 -0.94099227 17.69299215 +C 7.14632033 -0.1054316 16.60960447 +H 7.59499603 -1.87673345 17.52143873 +H 6.51198943 -0.8829986 18.39500242 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 730, +label = "CCC[Pt] + O[Pt] <=> CCC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17549e-18,'m^2/(molecule*s)'), n=1.70622, Ea=(64.4573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01899, dn = +|- 0.00242431, dEa = +|- 0.0152683 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {14,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00314551 1.61298473 12.61871985 +Pt 2.83081984 1.63361087 12.58334534 +Pt 5.66563373 1.63987657 12.58895812 +Pt 1.40910217 4.08288094 12.57124442 +Pt 4.26053178 4.09241473 12.61556646 +Pt 7.05755027 4.10771813 12.63993376 +Pt 2.83991088 6.5454949 12.60357498 +Pt 5.65389436 6.51519853 12.66530572 +Pt 8.49456379 6.54004484 12.5815586 +Pt 0.00757468 0.05394618 14.97127134 +Pt 2.87203141 0.01839781 14.90772685 +Pt 5.65998131 0.01285623 14.90630574 +Pt 1.45028731 2.48321332 14.9205792 +Pt 4.25273931 2.44611083 14.91309125 +Pt 7.09596426 2.47240792 14.90366262 +Pt 2.82904752 4.89560526 14.87838573 +Pt 5.72567172 4.87552847 15.14564136 +Pt 8.54214546 4.91853524 14.92027315 +C 6.67409999 4.69948624 18.10813574 +C 7.05886134 3.25433466 18.47515775 +C 5.51000324 4.80628641 17.15629779 +H 6.36482837 5.20945404 19.03593801 +H 7.5460037 5.24470646 17.7337048 +H 6.20983833 2.71931137 18.90981756 +H 7.87741884 3.25057059 19.20029446 +H 7.38230251 2.70120661 17.58756194 +H 4.67895807 4.15569696 17.45753222 +H 4.9341315 6.07305206 17.16128477 +O 4.31430416 7.12305224 17.12343247 +H 4.9052632 7.80442249 17.48991013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 731, +label = "[Pt]CCC=[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96778e-14,'m^2/(molecule*s)'), n=1.39203, Ea=(93.9613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02022, dn = +|- 0.00257909, dEa = +|- 0.0162431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *1 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *2 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *3 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00089083 1.59252666 12.60406426 +Pt 2.81774367 1.57946224 12.62510199 +Pt 5.64495181 1.61118179 12.57457722 +Pt 1.41740284 4.07310023 12.55968958 +Pt 4.25760033 4.07972365 12.62469502 +Pt 7.05362151 4.08418812 12.59307125 +Pt 2.84478555 6.52894687 12.63291779 +Pt 5.63938856 6.51557498 12.71216776 +Pt 8.44433669 6.5344492 12.63026978 +Pt -0.093297 -0.00066923 15.15150473 +Pt 2.76669925 -0.08214813 15.17089074 +Pt 5.62091894 -0.04583528 14.89385338 +Pt 1.4122431 2.44668043 14.8920631 +Pt 4.2132888 2.40380004 14.90070456 +Pt 7.04432383 2.41476416 14.83787631 +Pt 2.8104387 4.8569508 14.91457156 +Pt 5.65375929 4.80811394 15.12091671 +Pt 8.50983495 4.83793814 14.87266818 +C 6.90788378 5.70897863 17.75354351 +C 5.95722883 4.64329853 17.1849684 +C 6.84796856 7.06049927 17.10323611 +H 7.94747862 5.36366064 17.62012973 +H 6.74530141 5.8063473 18.83831232 +H 4.96465608 4.72853467 17.62446082 +H 6.33852617 3.64392506 17.39746244 +H 7.12030077 7.92435917 17.71669017 +O -0.09840844 1.60362533 17.65408243 +C -0.96085602 -0.53216652 18.08889416 +C -0.04460174 0.2970359 17.20720006 +H -1.96133882 -0.09306558 18.03698842 +H -0.62177141 -0.49235001 19.13024049 +H -1.02394475 -1.56576465 17.75975516 +H 1.09675481 -0.06580704 17.31225389 +H 0.39456592 2.17456452 17.01795447 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 732, +label = "[Pt]C=CC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61285e-20,'m^2/(molecule*s)'), n=2.41003, Ea=(41.7002,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03001, dn = +|- 0.0038097, dEa = +|- 0.0239934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01923655 1.64011404 12.62223118 +Pt 2.83256979 1.61365097 12.60166487 +Pt 5.67465841 1.65898735 12.63209772 +Pt 1.44007752 4.08840099 12.57144051 +Pt 4.28076907 4.08285292 12.63341868 +Pt 7.09027001 4.08971229 12.6315335 +Pt 2.85198035 6.54023317 12.57159203 +Pt 5.69660028 6.51496356 12.68661109 +Pt 8.49031097 6.55821944 12.6210399 +Pt 0.03055543 0.00222161 14.92892071 +Pt 2.85183893 -0.0344225 15.14350955 +Pt 5.74153678 0.00321582 14.88813367 +Pt 1.43542314 2.45349476 14.88447615 +Pt 4.22745782 2.43638424 14.94354017 +Pt 7.17974682 2.50749627 15.10317641 +Pt 2.88962145 4.93721783 14.90451791 +Pt 5.76348175 4.89013815 15.14609198 +Pt 8.61690954 4.93769445 14.88313435 +C 5.50455485 2.95482515 17.51475177 +C 6.47498042 3.6795492 16.70117541 +C 4.47651696 2.39640055 16.83098035 +H 5.64222868 2.85860063 18.59001902 +H 7.27754268 4.14991381 17.27473083 +N 1.85665919 0.1032016 17.99513592 +C 3.01574394 0.11621405 17.2496674 +H 3.73613152 -0.61242087 17.62846238 +H 3.56434309 1.19772982 17.25514933 +H 1.0588494 0.61748033 17.6449875 +H 1.61973814 -0.72797285 18.51837405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 733, +label = "NC#[Pt] + [Pt]N=O <=> C$[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62329e-06,'m^2/(molecule*s)'), n=0.0720011, Ea=(282.94,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01323, dn = +|- 0.00169368, dEa = +|- 0.0106668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00659995 1.63893164 12.59268855 +Pt 2.82555266 1.64341276 12.59650926 +Pt 5.65124155 1.64523959 12.62237861 +Pt 1.40836117 4.09970451 12.5940708 +Pt 4.24623355 4.11214213 12.61443512 +Pt 7.06228511 4.11308721 12.6077967 +Pt 2.80463891 6.56549273 12.62984417 +Pt 5.65338216 6.51510702 12.62632223 +Pt 8.5066075 6.56624747 12.62938017 +Pt 0.00127837 0.01847232 14.92964252 +Pt 2.7927717 0.01420224 14.92068833 +Pt 5.64816265 0.07034395 15.09564188 +Pt 1.39432989 2.48379218 14.92285905 +Pt 4.09934066 2.46644924 14.95370146 +Pt 7.17678244 2.46832607 14.92722833 +Pt 2.77849724 4.9662586 14.92242871 +Pt 5.64680092 4.99248123 15.17056241 +Pt 8.51298062 4.96166597 14.91703589 +N 5.79004729 2.00237541 17.5808986 +C 5.63951437 3.15541734 15.88976575 +H 6.77736323 2.07030672 17.82909907 +H 5.18268346 2.26461177 18.3630876 +O 4.4798964 0.09478072 17.81633328 +N 5.4998126 0.45790327 17.2628116 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 734, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84709e-11,'m^2/(molecule*s)'), n=-0.0152215, Ea=(-89.6257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09367, dn = +|- 0.0115354, dEa = +|- 0.0726499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00106388 1.71437752 12.66564236 +Pt 2.8134454 1.68192703 12.60596388 +Pt 5.68777245 1.66462113 12.6160731 +Pt 1.45556926 4.09023257 12.65855346 +Pt 4.2798938 4.12105118 12.60517679 +Pt 7.10385906 4.12454594 12.61432466 +Pt 2.83611444 6.53294051 12.6134558 +Pt 5.68457694 6.55164052 12.62365298 +Pt 8.51397671 6.58071345 12.57561687 +Pt -0.00638506 0.09446965 14.8583601 +Pt 2.92339984 0.12614221 14.9077329 +Pt 5.71940214 0.08030834 14.94068458 +Pt 1.357996 2.45809789 15.22442198 +Pt 4.25590303 2.47650861 14.90980236 +Pt 7.04426732 2.55515146 15.09638774 +Pt 2.92567961 5.01016111 15.06143876 +Pt 5.83949538 5.17452753 15.02367678 +Pt 8.64119577 5.02105105 14.87637474 +C 5.30338756 4.29230343 16.99513711 +C 6.58419631 3.7918608 16.61980191 +C 4.10660409 3.88708372 16.31017095 +H 5.22310859 4.96080188 17.85498622 +H 7.40923426 4.08430851 17.26811483 +O 2.23964507 3.0290609 17.88570532 +C 0.53529361 1.45989577 18.02695736 +C 1.42560325 2.34121679 17.18318264 +H 0.05999813 2.07269887 18.79951816 +H -0.21675561 0.9332374 17.44835419 +H 1.18499872 0.73848144 18.53575814 +H 2.9959936 3.53900447 17.21196947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 735, +label = "CC(O)=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.00687e-10,'m^2/(molecule*s)'), n=-0.492884, Ea=(129.111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.00227222, dEa = +|- 0.0143104 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01306657 1.61691365 12.70390286 +Pt 2.84584845 1.62656899 12.58342618 +Pt 5.69920134 1.63642747 12.63000427 +Pt 1.4361323 4.07325356 12.57648681 +Pt 4.26684031 4.07572907 12.58406199 +Pt 7.1051746 4.05560858 12.60836147 +Pt 2.8727102 6.5390531 12.62973317 +Pt 5.65924499 6.55489445 12.63453279 +Pt 8.51297811 6.53189386 12.56987033 +Pt 0.08438871 -0.08361986 15.16924044 +Pt 2.91165245 -0.02281491 14.92020202 +Pt 5.70141432 -0.04047478 14.89327934 +Pt 1.47078124 2.43194678 14.90849911 +Pt 4.26548657 2.42454352 14.91399658 +Pt 7.118396 2.44893675 15.1208357 +Pt 2.86381561 4.86199948 14.9042227 +Pt 5.71639799 4.87510003 14.87493048 +Pt 8.55801759 4.90414788 14.89209874 +O 7.55324052 3.6418791 17.6688863 +C 6.72308903 1.41905454 17.87665771 +C 7.04457982 2.54556825 17.07310262 +H 6.73518672 1.55331715 18.96210885 +H 5.93931213 0.76061915 17.50939933 +H 7.74508327 0.60530472 17.54786266 +H 7.44778058 3.58798461 18.63697642 +C 0.28421249 -1.36347345 17.9716392 +C 1.03153775 -1.56499929 19.08183235 +C 0.35508758 -0.15288694 17.17535715 +H -0.45939977 -2.10683748 17.6933083 +H 0.89437832 -2.44449072 19.70207407 +H 1.79078689 -0.85364741 19.39129001 +H 1.14032133 0.53488805 17.50924825 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 736, +label = "NO[Pt] + O=C[Pt] <=> O=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84253e-13,'m^2/(molecule*s)'), n=1.62067, Ea=(38.4153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03464, dn = +|- 0.00438745, dEa = +|- 0.0276321 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02013833 1.64216914 12.61409188 +Pt 2.83577391 1.63396602 12.55646385 +Pt 5.65864745 1.65307196 12.61104663 +Pt 1.40579426 4.12293559 12.59181735 +Pt 4.22407175 4.10856854 12.5852574 +Pt 7.0599861 4.11577005 12.58331525 +Pt 2.83521466 6.57859083 12.64886235 +Pt 5.6256954 6.5804453 12.62449467 +Pt 8.48434993 6.51468939 12.65894303 +Pt -0.02220943 0.08599115 15.18909533 +Pt 2.80574493 0.06552252 14.92693003 +Pt 5.61778353 0.04952967 14.96041167 +Pt 1.45372285 2.49859764 14.82442716 +Pt 4.19083848 2.51199873 14.91922426 +Pt 6.96453412 2.50048829 14.8840539 +Pt 2.80990456 4.97979729 14.94036847 +Pt 5.57772106 4.98836878 14.89519244 +Pt 8.44582578 4.95615786 15.01236049 +O 7.50992848 2.9163197 17.05241333 +N 8.23900841 4.17550743 17.04252006 +H 7.69620393 4.80096615 17.640059 +H 9.15654794 4.00996654 17.46200197 +O 0.66999209 -0.06446018 18.02640126 +C 0.21597722 0.59471713 17.1562226 +H -0.29977819 1.91291697 17.2005498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 737, +label = "NN[Pt] + O=C[Pt] <=> NN=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65743e-19,'m^2/(molecule*s)'), n=2.6618, Ea=(122.557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01302, dn = +|- 0.00166635, dEa = +|- 0.0104946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02466283 1.6494785 12.64300624 +Pt 2.79094915 1.64705543 12.61485721 +Pt 5.66142446 1.65393949 12.63811203 +Pt 1.38933748 4.07287471 12.61836351 +Pt 4.22159711 4.0886137 12.59367657 +Pt 7.05451472 4.07043368 12.63295666 +Pt 2.80514483 6.53927391 12.58291981 +Pt 5.64487767 6.54293175 12.57700416 +Pt 8.47311291 6.54829567 12.57359679 +Pt -0.03616868 -0.00606259 14.88853162 +Pt 2.78529866 0.01324948 14.91796811 +Pt 5.60458405 0.00021659 14.90838314 +Pt 1.39024027 2.47488174 15.09284288 +Pt 4.17987024 2.46917094 14.9159651 +Pt 7.02254198 2.46604572 15.08538456 +Pt 2.7854639 4.92655797 14.91503267 +Pt 5.60357687 4.93987696 14.91099853 +Pt 8.44863508 4.94625753 14.90042928 +N 7.00082495 3.44054512 17.78956121 +N 7.19603868 2.33428733 17.11172735 +H 6.8931061 4.3413745 17.32008892 +H 7.31311847 3.44817419 18.7561581 +H 8.52989836 2.08155236 17.1841056 +O 1.29748683 3.58850812 17.84951801 +C 1.23699407 2.49524174 17.2665666 +H 1.87390162 1.6425198 17.57324816 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 738, +label = "CN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.1326e-09,'m^2/(molecule*s)'), n=0.816247, Ea=(161.368,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02614, dn = +|- 0.00332494, dEa = +|- 0.0209404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02046923 1.64352217 12.64444105 +Pt 2.85007416 1.60289022 12.61844248 +Pt 5.69694828 1.66567436 12.67437109 +Pt 1.41499811 4.08816113 12.56126707 +Pt 4.24696806 4.08480206 12.59401164 +Pt 7.06842169 4.09136117 12.610429 +Pt 2.83522952 6.57005653 12.61769052 +Pt 5.6490332 6.5710295 12.6005591 +Pt 8.49969129 6.52737227 12.66616446 +Pt -0.12241024 0.10296292 15.08304842 +Pt 2.81612253 0.02121397 15.09441369 +Pt 5.62491567 0.0533144 14.95749197 +Pt 1.45546846 2.4518668 14.88056805 +Pt 4.18678164 2.46624797 14.94526647 +Pt 6.94262116 2.50831511 15.15850808 +Pt 2.79152345 4.92577315 14.89274688 +Pt 5.52186388 4.95119167 14.89629291 +Pt 8.55064531 4.93403426 14.93062459 +N 7.89152329 3.75503836 16.40500078 +C 7.4857053 4.30662689 17.60195436 +H 6.88058806 3.64377435 18.22636757 +H 8.299077 4.79495618 18.14807305 +H 6.74916672 5.27602874 17.29662911 +O 4.4010618 7.23963228 18.03806206 +C 4.84902816 6.95860665 16.96572762 +C 5.97135751 6.24577335 16.38293691 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 739, +label = "[Pt]CCC=[Pt] + N=C=[Pt] <=> [Pt]CCC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.96381e-09,'m^2/(molecule*s)'), n=0.469487, Ea=(134.678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01855, dn = +|- 0.00236796, dEa = +|- 0.0149134 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01721096 1.64467251 12.75261725 +Pt 2.81130889 1.65056589 12.62545485 +Pt 5.69824723 1.63703385 12.63162321 +Pt 1.40725995 4.0716453 12.58605933 +Pt 4.29481767 4.08015433 12.5421156 +Pt 7.11406741 4.08224574 12.62566577 +Pt 2.8456302 6.58006734 12.60150409 +Pt 5.65066469 6.57520766 12.62661015 +Pt 8.50527538 6.5637591 12.63820732 +Pt -0.02168411 -0.01627058 15.18170425 +Pt 2.82796591 0.04006918 14.95146831 +Pt 5.6876194 0.07381812 15.0630858 +Pt 1.43822515 2.46554703 15.21229358 +Pt 4.27403051 2.4441143 14.87847014 +Pt 7.07300984 2.53474772 15.14545198 +Pt 2.93172049 4.86413161 14.75746052 +Pt 5.7156911 4.94259461 14.89196812 +Pt 8.50884275 4.95648549 15.01086198 +C 7.11384309 0.95183121 17.69378559 +C 6.89993622 2.40448103 17.22769271 +C 6.99626949 -0.07860893 16.60172582 +H 8.10890255 0.84268059 18.14445842 +H 6.3811497 0.70698235 18.47948455 +H 7.62579229 3.09383245 17.65877298 +H 5.88961603 2.74706724 17.45140048 +H 6.54916051 -1.41274841 17.14089402 +N 10.36144868 4.78631713 17.34621088 +C 10.00637236 4.25554557 16.19065601 +H 10.91323993 4.21812052 17.98620108 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 740, +label = "[Pt]=CCC=[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83774e-07,'m^2/(molecule*s)'), n=0.384326, Ea=(121.676,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00694, dn = +|- 0.000891441, dEa = +|- 0.00561427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00797318 1.62884711 12.67773823 +Pt 2.83176456 1.63011459 12.59613077 +Pt 5.69268204 1.61565505 12.63683137 +Pt 1.42640521 4.02643978 12.64291303 +Pt 4.26419439 4.07057689 12.56965619 +Pt 7.09529683 4.07845685 12.58625317 +Pt 2.87288081 6.54245696 12.67694457 +Pt 5.64120768 6.56345025 12.6191785 +Pt 8.56116297 6.53152239 12.59787325 +Pt -0.04199003 -0.11340744 15.23302496 +Pt 2.93675717 -0.07311884 14.83885085 +Pt 5.66595746 -0.07570826 15.11999987 +Pt 1.43953226 2.44971238 15.05186929 +Pt 4.23914603 2.41189063 14.9086476 +Pt 7.00438569 2.52351326 14.99787722 +Pt 2.84649858 4.80855452 14.87852524 +Pt 5.66704067 4.91439073 14.86763539 +Pt 8.51416766 4.89464572 14.9238271 +C 7.07300408 1.21278827 17.55204381 +C 6.7564217 2.44731178 16.90070646 +C 6.95335244 -0.03284543 16.70413978 +H 6.74559746 1.11000961 18.59211562 +H 8.27839756 1.34160318 17.52760255 +H 6.5095654 3.32872748 17.49000455 +H 6.93382148 -0.94568613 17.30106212 +N 1.06661883 1.12194078 16.53014539 +H 1.90819702 0.68305012 16.93175109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 741, +label = "[Pt]C=CC=[Pt] + C$[Pt] <=> [Pt]C=CC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.61259e-08,'m^2/(molecule*s)'), n=0.64877, Ea=(196.358,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03397, dn = +|- 0.00430453, dEa = +|- 0.0271098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {3,D} +9 *1 C u0 p0 c0 {10,Q} +10 *2 X u0 p0 c0 {9,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 X u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0167605 1.63546433 12.63287784 +Pt 2.84195978 1.64162867 12.57683024 +Pt 5.69898811 1.62230959 12.6727917 +Pt 1.41210052 4.08662425 12.58472401 +Pt 4.27670926 4.07822038 12.60037041 +Pt 7.05916571 4.09716482 12.65217259 +Pt 2.83684044 6.53337574 12.60950224 +Pt 5.66551554 6.54773424 12.63332744 +Pt 8.53538104 6.56890499 12.62993633 +Pt -0.01532599 0.05998266 15.00868742 +Pt 2.88126425 0.01571566 14.91479788 +Pt 5.68376789 -0.07859771 15.16961654 +Pt 1.42206826 2.41638045 14.88615611 +Pt 4.26481734 2.38226777 14.90729156 +Pt 7.08113144 2.57777763 15.12528213 +Pt 2.78334316 4.75618803 14.91201613 +Pt 5.69630863 4.94023706 15.1130652 +Pt 8.50042768 4.9240647 14.91644141 +C 7.13609715 1.13058709 17.59264025 +C 7.03334598 0.0841836 16.61217175 +C 7.12618387 2.39845386 17.09558592 +H 7.18197761 0.90155299 18.65549745 +H 7.13960768 3.28266508 17.72762715 +H 7.65636529 -1.18512817 17.01504958 +C 4.08768029 5.63715705 16.07508379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 742, +label = "C=[Pt] + [Pt]N=O <=> C#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07069e-07,'m^2/(molecule*s)'), n=0.773724, Ea=(118.072,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0382, dn = +|- 0.00482966, dEa = +|- 0.0304171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01072329 1.64341447 12.61795784 +Pt 2.84914097 1.64986725 12.59176994 +Pt 5.66274749 1.63471755 12.59996777 +Pt 1.39419959 4.10681454 12.63902124 +Pt 4.24591424 4.08870546 12.60077184 +Pt 7.08043485 4.08817919 12.62547491 +Pt 2.83842301 6.54361201 12.59463344 +Pt 5.66350282 6.52710812 12.61574528 +Pt 8.49808064 6.51451395 12.63950235 +Pt 0.01650145 0.01439725 14.93219417 +Pt 2.83304352 0.05100234 14.91256061 +Pt 5.68998285 0.00998156 14.92484962 +Pt 1.45195076 2.44068407 14.91664258 +Pt 4.24790172 2.45810926 14.99986546 +Pt 7.11520335 2.39262885 14.98360557 +Pt 2.84307137 4.92927749 14.92534253 +Pt 5.62015805 4.97227775 14.98207883 +Pt 8.57036479 4.96081379 15.05684095 +C 5.85708954 3.38310792 16.24296561 +H 5.31984584 3.06607645 17.14970738 +H 6.91163082 4.01866959 16.87818005 +O 8.46799912 5.18659004 17.97652904 +N 8.04391 4.70367596 16.97042078 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 743, +label = "NC=[Pt] + OC#[Pt] <=> OC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.29504e-16,'m^2/(molecule*s)'), n=2.75769, Ea=(180.7,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01638, dn = +|- 0.0020931, dEa = +|- 0.0131823 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00473787 1.66019414 12.60691025 +Pt 2.84078829 1.63606778 12.59296813 +Pt 5.67716717 1.63927348 12.65692981 +Pt 1.44187809 4.10220695 12.62676743 +Pt 4.21757791 4.09906544 12.65314551 +Pt 7.06186936 4.0465447 12.62086236 +Pt 2.82836021 6.53868262 12.60968507 +Pt 5.68493731 6.51717556 12.56324531 +Pt 8.51117575 6.54780351 12.59498511 +Pt 0.09687412 0.00698187 14.81624874 +Pt 2.83835645 -0.00694793 14.91825594 +Pt 5.60943514 -0.0674666 15.0144497 +Pt 1.46997453 2.46495462 14.91542104 +Pt 4.25728168 2.44314909 14.9465551 +Pt 7.09443881 2.38280805 15.15071531 +Pt 2.86148716 4.96452809 15.18344524 +Pt 5.66353 4.89351554 14.93726884 +Pt 8.43593543 4.85688611 14.86364869 +N 7.38630099 1.09361539 17.75965088 +C 7.39047568 2.19444232 17.08990745 +H 7.61821627 1.13896317 18.74962751 +H 7.03800756 -0.0374029 17.17279572 +H 7.62250879 3.12479754 17.61816641 +O 9.84409799 5.63808527 17.54937911 +C 10.6449248 6.22381438 16.59999398 +H 9.51751964 6.32429 18.15930006 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 744, +label = "[Pt]C=CC=[Pt] + O=C(O)O[Pt] <=> [Pt]C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.78061e-12,'m^2/(molecule*s)'), n=1.64176, Ea=(118.603,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02813, dn = +|- 0.00357356, dEa = +|- 0.0225062 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01593829 1.60760618 12.64909794 +Pt 2.83587868 1.62529119 12.5865841 +Pt 5.68154091 1.61028303 12.6574487 +Pt 1.41112309 4.06736077 12.58064093 +Pt 4.25378605 4.06888935 12.58453201 +Pt 7.07961655 4.06398006 12.58865411 +Pt 2.83202904 6.52798719 12.62725474 +Pt 5.64745353 6.55017304 12.61327907 +Pt 8.5151076 6.55068784 12.61456416 +Pt -0.01982353 -0.0537133 15.09461256 +Pt 2.83470072 -0.02274022 14.93270762 +Pt 5.68794061 -0.03336288 15.10576428 +Pt 1.41489026 2.38372645 14.90348112 +Pt 4.25126678 2.38747439 14.9165831 +Pt 7.08392501 2.55398215 15.05380805 +Pt 2.82816256 4.77219455 14.8681066 +Pt 5.66891355 4.9180466 14.89266098 +Pt 8.49504551 4.92037663 14.8914022 +C 7.13701808 1.12320301 17.51334439 +C 7.0842296 0.01645783 16.60172626 +C 7.14245622 2.39453698 17.02232437 +H 7.17066795 0.92493863 18.58594967 +H 7.17170127 3.27968668 17.65162922 +H 7.03985826 -1.30980403 17.17115372 +O 4.30160013 5.4122745 18.92100523 +O 2.73803409 4.91390989 17.41232633 +O 4.09166564 3.2655377 18.16725967 +C 3.72682031 4.42790859 18.156175 +H 5.01509316 4.98891333 19.42390819 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 745, +label = "CCC=[Pt] + O=C[Pt] <=> CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54964e-16,'m^2/(molecule*s)'), n=1.49444, Ea=(133.752,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01093, dn = +|- 0.00140094, dEa = +|- 0.00882311 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04441298 1.65013545 12.64482076 +Pt 2.80136494 1.63022874 12.57045618 +Pt 5.65765796 1.64466107 12.60452179 +Pt 1.39402889 4.09286281 12.60228862 +Pt 4.2393072 4.09612931 12.60048109 +Pt 7.06811799 4.09604067 12.63575328 +Pt 2.81633134 6.54626737 12.5977986 +Pt 5.63741262 6.51373663 12.64242629 +Pt 8.47801523 6.53837254 12.60708775 +Pt -0.01766669 0.01925688 14.94146747 +Pt 2.80743356 0.01809444 14.91965524 +Pt 5.64980825 0.01667276 14.9202741 +Pt 1.39370375 2.46351831 14.9227307 +Pt 4.17078556 2.43582581 14.88204217 +Pt 7.06179071 2.46807794 15.08617558 +Pt 2.81142357 4.92754628 14.90935516 +Pt 5.62637151 4.92792226 15.07121452 +Pt 8.54171973 4.95614577 15.02007981 +C 5.49762107 3.16061701 17.76763525 +C 4.76973868 4.29891651 18.49890513 +C 6.10180046 3.56681399 16.44545975 +H 6.30824029 2.75469479 18.38817198 +H 4.80777945 2.32615888 17.58612021 +H 3.91834268 4.65387499 17.91644272 +H 5.43797259 5.14405492 18.68064665 +H 4.40282761 3.93714948 19.46109721 +H 7.27164578 4.28986352 17.02385837 +O 9.19084088 4.33820609 17.88336668 +C 8.29935523 4.91700564 17.27039981 +H 8.00032404 5.96646917 17.4576713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 746, +label = "CO[Pt] + O=C[Pt] <=> O=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.10061e-14,'m^2/(molecule*s)'), n=0.889421, Ea=(248.208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1538, dn = +|- 0.0184316, dEa = +|- 0.116082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 O u0 p2 c0 {6,S} {10,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0004783 1.55156115 12.68543203 +Pt 2.84674702 1.58186375 12.57887857 +Pt 5.69540582 1.58462654 12.5984704 +Pt 1.44347539 4.03185232 12.56900197 +Pt 4.28226554 4.04072496 12.60167134 +Pt 7.11064407 4.03459974 12.57924372 +Pt 2.87496879 6.49411878 12.62607567 +Pt 5.66605911 6.46269645 12.68633804 +Pt 8.5196037 6.49915203 12.57245841 +Pt 0.09580527 -0.11999367 15.20326099 +Pt 2.92887589 -0.07898175 14.91550689 +Pt 5.7361904 -0.09907432 14.91238889 +Pt 1.49778176 2.36735106 14.92190433 +Pt 4.25857648 2.33081642 14.88952633 +Pt 7.21998995 2.34462732 14.94684761 +Pt 2.89109564 4.80480613 14.90127456 +Pt 5.79636629 4.83598217 14.98625339 +Pt 8.62341256 4.85002545 14.87787535 +O 6.23811962 3.38191737 16.39371377 +C 7.42333528 1.97693174 18.32906881 +H 7.36716875 1.90595517 19.40188926 +H 8.29549381 2.4260945 17.86806836 +H 6.69215873 1.47402859 17.70908799 +O 5.49086063 7.11319778 17.83564833 +C 4.53729579 6.84226947 17.15193268 +H 3.64838865 6.31441072 17.55346688 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 747, +label = "NN[Pt] + [Pt]C=N <=> N=C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84221e-13,'m^2/(molecule*s)'), n=1.46754, Ea=(65.1834,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00789, dn = +|- 0.00101316, dEa = +|- 0.00638088 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01549526 1.63056383 12.60519614 +Pt 2.81186101 1.65570222 12.64673114 +Pt 5.6989557 1.64517414 12.62613976 +Pt 1.44120124 4.07236964 12.59592951 +Pt 4.28871765 4.08812242 12.63292921 +Pt 7.09401942 4.07505152 12.61982433 +Pt 2.85052974 6.53207695 12.58416234 +Pt 5.69028961 6.51050307 12.63287511 +Pt 8.51329568 6.56240072 12.56670958 +Pt 0.04012914 -0.03381712 14.90044101 +Pt 2.90624289 -0.00996192 14.93933555 +Pt 5.7182962 -0.01361436 14.92759682 +Pt 1.5215318 2.39875275 15.05308222 +Pt 4.3003027 2.41870151 14.92934573 +Pt 7.13616346 2.42370694 15.01644206 +Pt 2.87627406 4.90177913 14.91146293 +Pt 5.70253069 4.90883637 15.06675813 +Pt 8.55441914 4.9690177 14.84237883 +N 4.81874332 4.34926884 17.9516532 +N 5.93959988 4.70128458 17.16326805 +H 4.07969595 5.04641294 17.84659044 +H 4.46126628 3.46426066 17.59127571 +H 6.26640296 5.60497133 17.50886314 +N 9.11707547 2.73774614 16.96908056 +C 7.86754942 2.94104074 16.79429543 +H 6.92195558 3.7802951 17.27077123 +H 9.61692111 3.0461744 17.79937773 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 748, +label = "ON=[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.79267e-12,'m^2/(molecule*s)'), n=2.25773, Ea=(94.7879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04623, dn = +|- 0.00582278, dEa = +|- 0.0366717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01268709 1.63305525 12.71587837 +Pt 2.86192045 1.62294505 12.5922873 +Pt 5.71581964 1.66210086 12.6468437 +Pt 1.41444529 4.10141671 12.59516187 +Pt 4.24691454 4.07791686 12.56462594 +Pt 7.10452686 4.08263939 12.60208982 +Pt 2.87249268 6.56644622 12.63026128 +Pt 5.6712905 6.60219852 12.57722065 +Pt 8.53929665 6.54039607 12.67328395 +Pt -0.01166758 0.06917037 15.27997062 +Pt 2.92914426 0.07007878 15.03857169 +Pt 5.76628753 0.09342174 14.95486952 +Pt 1.493959 2.47500754 14.88598591 +Pt 4.26462516 2.47110701 14.9138462 +Pt 7.0953024 2.56492791 15.24288021 +Pt 2.81824161 4.93563505 14.90553922 +Pt 5.57068728 4.94601452 14.74263762 +Pt 8.54919294 4.94164241 15.01603339 +O 8.58550333 3.51723146 17.59746936 +N 7.67936175 4.01544668 16.62438983 +H 8.1604544 3.70897016 18.45462293 +O 6.11176141 5.92497387 17.37999936 +N 5.83128617 6.36958855 16.15484773 +H 6.76499861 5.03486465 17.18181318 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 749, +label = "CO[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52156e-20,'m^2/(molecule*s)'), n=2.58375, Ea=(31.3943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01568, dn = +|- 0.00200507, dEa = +|- 0.0126279 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00500671 1.66897709 12.58792732 +Pt 2.84274751 1.63961641 12.61873644 +Pt 5.66742036 1.66778824 12.58214907 +Pt 1.41242438 4.1269721 12.60116472 +Pt 4.24986909 4.11311216 12.56938501 +Pt 7.10000923 4.12779862 12.62846863 +Pt 2.83095352 6.56943428 12.57750894 +Pt 5.67218162 6.57278253 12.60787082 +Pt 8.48521442 6.55098558 12.66936131 +Pt -0.01336108 0.07778489 14.90617778 +Pt 2.82852151 0.13688827 14.98747249 +Pt 5.69795039 0.0980099 14.90852679 +Pt 1.41461789 2.54518044 14.88935754 +Pt 4.26988515 2.55857584 14.91574367 +Pt 7.07724176 2.51623102 14.91469723 +Pt 2.85558016 4.98836225 14.89746182 +Pt 5.64361019 4.96763639 14.89835116 +Pt 8.4892851 5.00270887 15.06220244 +O 8.79969762 4.74220964 17.1117245 +C 7.91267019 5.13572936 18.02709954 +H 8.38930299 5.37983453 18.98516278 +H 6.99199213 4.53659635 18.09686722 +H 7.45954615 6.29493332 17.6576407 +O 2.80762605 0.04307532 17.10781649 +H 1.87367763 0.11005894 17.37840233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 750, +label = "C=CC=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22451e-10,'m^2/(molecule*s)'), n=-0.291721, Ea=(90.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01416, dn = +|- 0.00181196, dEa = +|- 0.0114117 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01405636 1.6667664 12.67595925 +Pt 2.78163036 1.68051364 12.61682729 +Pt 5.65127596 1.6766413 12.61435946 +Pt 1.37791813 4.11442433 12.62656632 +Pt 4.20514395 4.12059068 12.58231867 +Pt 7.04880816 4.13261997 12.59086559 +Pt 2.81933717 6.59739477 12.64452652 +Pt 5.60977584 6.59171816 12.62589729 +Pt 8.46638383 6.54651949 12.6248613 +Pt -0.11906658 0.05962871 15.17962737 +Pt 2.77191485 0.08057968 14.92445422 +Pt 5.55711309 0.08657815 14.93267128 +Pt 1.3895278 2.49817806 15.08434855 +Pt 4.17351542 2.5424659 14.91796844 +Pt 6.94000916 2.56050363 14.96764177 +Pt 2.74462509 4.99721757 14.90346717 +Pt 5.52792514 5.0103113 14.89168027 +Pt 8.36166706 5.02321606 15.04662228 +C 8.9710064 2.94077414 16.96633984 +C 10.13905416 3.15762778 17.66853063 +C 7.79920508 3.61710055 16.53228059 +H 8.6354949 1.53032437 17.20873193 +H 10.70321004 2.3315641 18.09263348 +H 10.50336773 4.16404667 17.85514445 +H 7.07161588 3.96688883 17.26851478 +O 1.19181283 -0.21592028 17.77300745 +C -1.13861756 0.02024856 18.15688705 +C 0.03463997 0.29388101 17.2310697 +H -2.06611208 0.4080105 17.73246411 +H -1.23994452 -1.06199834 18.32768782 +H -0.95347914 0.50082015 19.1336434 +H 1.90653509 -0.15206905 17.09156683 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 751, +label = "CCO[Pt] + O=C[Pt] <=> O=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00257e-16,'m^2/(molecule*s)'), n=1.4701, Ea=(-21.5422,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01452, dn = +|- 0.00185753, dEa = +|- 0.0116987 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *3 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 *4 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02245452 1.63699832 12.62767724 +Pt 2.8235275 1.62550142 12.57461922 +Pt 5.67378828 1.64122636 12.61974994 +Pt 1.38893153 4.08825981 12.62460529 +Pt 4.23543055 4.07951232 12.57989037 +Pt 7.08596258 4.0778741 12.64092614 +Pt 2.82300587 6.52855322 12.58781579 +Pt 5.65520087 6.53416641 12.57954577 +Pt 8.480631 6.50710984 12.6131321 +Pt -0.00751463 -0.03261372 14.90836522 +Pt 2.80469161 -0.00289304 14.91574897 +Pt 5.63584789 -0.02897815 14.89180581 +Pt 1.41850258 2.42988418 14.9066575 +Pt 4.19987588 2.43866901 14.90166934 +Pt 7.03282847 2.39812831 15.01946449 +Pt 2.82736238 4.88797148 14.91718194 +Pt 5.63104639 4.90272579 14.89078879 +Pt 8.49600705 4.92197338 15.12036028 +O 7.04855312 2.68309844 17.09354136 +C 6.80706337 1.69251615 18.11186896 +C 5.35053056 1.66925784 18.55409733 +H 7.13387621 0.71029218 17.75276429 +H 7.45868789 1.96651345 18.95248205 +H 5.03612483 2.66013234 18.8898629 +H 4.69574061 1.35197206 17.73884435 +H 5.22547668 0.96100525 19.37813625 +O 8.96233136 5.57847313 17.9310619 +C 8.47076597 4.84163136 17.14397098 +H 7.81857388 3.80808669 17.32080191 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 752, +label = "ON[Pt] + C=[Pt] <=> C#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.0163e-14,'m^2/(molecule*s)'), n=1.62396, Ea=(50.168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01321, dn = +|- 0.00169068, dEa = +|- 0.0106479 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00555785 1.63107564 12.62397599 +Pt 2.82751214 1.63158908 12.60302849 +Pt 5.67597024 1.63864323 12.63152464 +Pt 1.42149357 4.0654725 12.62241138 +Pt 4.24133078 4.08375074 12.6001962 +Pt 7.07497893 4.06024067 12.63072802 +Pt 2.8456161 6.53472981 12.62534326 +Pt 5.65581609 6.53147377 12.60541929 +Pt 8.48333378 6.53659335 12.5872848 +Pt -0.01247579 -0.05064185 15.01331437 +Pt 2.86848789 -0.03913324 14.94284433 +Pt 5.64675392 -0.03611745 14.92634683 +Pt 1.44521096 2.4721584 14.99848037 +Pt 4.23082268 2.4476427 14.92481333 +Pt 6.99600787 2.46621772 15.02318954 +Pt 2.82459961 4.89549732 14.94748972 +Pt 5.64668647 4.89291148 14.92592562 +Pt 8.50510765 4.90865164 14.9268603 +O 7.28905066 3.41126273 17.89702024 +N 7.34981757 2.25919264 17.08139708 +H 6.67404959 1.6318348 17.52889174 +H 7.81914684 4.07152602 17.40226152 +C 1.07378565 1.01335533 16.359504 +H 1.78693464 0.60439051 17.09063861 +H 0.08427769 1.6077459 16.9638156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 753, +label = "NN=[Pt] + OC=[Pt] <=> NN=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96971e-12,'m^2/(molecule*s)'), n=0.815991, Ea=(87.1455,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03978, dn = +|- 0.00502573, dEa = +|- 0.0316519 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 *2 N u0 p1 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01100434 1.62029387 12.59609722 +Pt 2.81321762 1.64418792 12.62689659 +Pt 5.68663865 1.63155582 12.63426348 +Pt 1.43182592 4.08072278 12.59711101 +Pt 4.2749725 4.08948666 12.64846131 +Pt 7.07806169 4.08630887 12.58830926 +Pt 2.84124213 6.53001681 12.59343719 +Pt 5.67115891 6.50790195 12.64610606 +Pt 8.51031276 6.51594111 12.63216954 +Pt -0.0001049 -0.01087348 14.92391636 +Pt 2.85770291 0.0079432 14.94938358 +Pt 5.67838315 -0.00794023 14.94027654 +Pt 1.52010238 2.39212668 14.97191801 +Pt 4.25475216 2.42499514 14.97357079 +Pt 7.03098675 2.42407295 14.9161922 +Pt 2.84514055 4.90839466 14.92777454 +Pt 5.64612471 4.92513569 15.1213597 +Pt 8.49877208 4.96244634 14.92094092 +N 9.02657977 2.95686091 16.93708371 +N 7.87706286 3.63280786 16.36402185 +H 8.73031012 2.15239756 17.49120372 +H 9.58463357 3.60477897 17.49416027 +O 5.53846581 3.73030169 17.79775273 +C 6.20222282 4.56267981 17.00248377 +H 6.73502271 5.3184617 17.57654989 +H 4.99141484 3.12789423 17.23518206 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 754, +label = "CC=[Pt] + O=C(O)[Pt] <=> CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.22095e-19,'m^2/(molecule*s)'), n=2.65237, Ea=(152.535,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02338, dn = +|- 0.00297717, dEa = +|- 0.0187501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00605319 1.62024197 12.59050974 +Pt 2.86648702 1.6247941 12.63322244 +Pt 5.66973635 1.63730681 12.63765762 +Pt 1.40823459 4.07094115 12.58290943 +Pt 4.25565411 4.06893875 12.61597835 +Pt 7.06817263 4.06334982 12.63976919 +Pt 2.83339066 6.53669552 12.58247907 +Pt 5.67727934 6.4954781 12.63390923 +Pt 8.49742644 6.52645953 12.59052908 +Pt 0.01451433 -0.02721883 14.91765314 +Pt 2.83285987 -0.03000747 14.93933575 +Pt 5.65311554 -0.01553033 14.90964865 +Pt 1.43056421 2.41801672 14.91321969 +Pt 4.21301241 2.43272981 15.09095577 +Pt 7.19187946 2.366646 15.03014178 +Pt 2.77173119 4.91614029 14.87925331 +Pt 5.61878226 4.90389258 15.09489682 +Pt 8.48078321 4.88867474 14.91095796 +C 4.25972955 4.00728776 17.82725715 +C 4.84367214 3.69876446 16.47932873 +H 3.29108561 4.50623319 17.72729702 +H 4.1098006 3.08174084 18.39266833 +H 4.93499515 4.66103756 18.38904209 +H 6.070637 3.06564925 16.88628529 +O 6.7560041 1.30095347 17.82136506 +O 7.98370055 3.2405794 17.81111417 +C 7.1348931 2.52365623 17.30020546 +H 7.35524442 1.12210416 18.56895801 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 755, +label = "CO[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07994e-14,'m^2/(molecule*s)'), n=1.45392, Ea=(46.832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01709, dn = +|- 0.00218276, dEa = +|- 0.0137469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00337641 1.62796162 12.63606119 +Pt 2.83164344 1.61480685 12.61123482 +Pt 5.68950426 1.62914457 12.63203719 +Pt 1.4360534 4.04273676 12.62163708 +Pt 4.25721567 4.06907627 12.58285954 +Pt 7.09253441 4.06666455 12.60895928 +Pt 2.86670213 6.52632105 12.61936986 +Pt 5.67561049 6.53512783 12.60472327 +Pt 8.48774619 6.53766758 12.61078289 +Pt -0.01096783 -0.04987897 15.00779642 +Pt 2.96323679 -0.09592227 15.02041108 +Pt 5.69862844 -0.06564283 14.92410217 +Pt 1.40988683 2.45818119 15.0374472 +Pt 4.2322261 2.43224721 14.9001737 +Pt 7.00006807 2.44124282 15.01380467 +Pt 2.85510862 4.86762627 14.93521588 +Pt 5.65624782 4.88076897 14.88202686 +Pt 8.5459811 4.87725278 14.90520929 +O 7.16249769 2.73068055 17.08822517 +C 7.60454304 1.72445043 17.83917473 +H 7.80051133 2.03391441 18.87432315 +H 7.08029939 0.76094527 17.74928246 +H 8.71306338 1.372587 17.38483607 +C 2.73609702 -0.00013088 18.12759763 +C 2.27205617 0.292692 16.9086045 +C 1.14757514 0.94091685 16.34852139 +H 3.65848038 -0.54667191 18.27395148 +H 2.18565915 0.31475869 19.01049043 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 756, +label = "C=CC=[Pt] + OO[Pt] <=> C=CC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.52852e-20,'m^2/(molecule*s)'), n=2.62841, Ea=(11.7687,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01804, dn = +|- 0.00230292, dEa = +|- 0.0145037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02780324 1.61485701 12.6207392 +Pt 2.8589242 1.62891851 12.62083214 +Pt 5.66033162 1.62176816 12.62854113 +Pt 1.40521258 4.06433872 12.61021228 +Pt 4.2600494 4.03539326 12.6450213 +Pt 7.08376661 4.05677273 12.61141226 +Pt 2.83728227 6.50596279 12.57182723 +Pt 5.64733993 6.49523812 12.59896053 +Pt 8.48959128 6.50189672 12.59903334 +Pt -0.01832544 -0.04757977 14.93476862 +Pt 2.77741026 -0.06655361 14.87879956 +Pt 5.69913983 -0.06532485 14.86541979 +Pt 1.36531219 2.37039569 14.91343105 +Pt 4.10399349 2.30611513 15.13322573 +Pt 7.04232374 2.40497982 15.06231839 +Pt 2.85177314 4.87178136 14.89353596 +Pt 5.69090098 4.89086106 14.99082976 +Pt 8.57396348 4.87719107 14.95657579 +C 4.8482084 3.12612344 17.10415408 +C 4.40203976 1.78728153 17.25431556 +C 6.07868178 3.53865272 16.48016008 +H 4.22660796 3.92168594 17.51213519 +H 3.47003349 1.60307931 17.77685502 +H 5.11825919 0.9746378 17.27495493 +H 7.20461628 4.1549623 17.0689659 +O 8.25235171 5.80627186 18.00689195 +O 8.30315999 4.59789638 17.15300938 +H 8.94635926 5.57233213 18.64753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 757, +label = "CN=[Pt] + ON=[Pt] <=> CN[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96387e-08,'m^2/(molecule*s)'), n=1.26603, Ea=(153.016,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04042, dn = +|- 0.00510496, dEa = +|- 0.0321509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {4,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02732281 1.65456333 12.65050824 +Pt 2.85125544 1.65538801 12.64642064 +Pt 5.6604034 1.63576978 12.63478368 +Pt 1.411755 4.07842966 12.58052027 +Pt 4.23922779 4.08256112 12.5706584 +Pt 7.07689284 4.08227415 12.57228554 +Pt 2.80113126 6.56126886 12.63888617 +Pt 5.65762643 6.52848895 12.590868 +Pt 8.5172553 6.56189729 12.63812576 +Pt 0.0288699 -0.02248207 14.92288363 +Pt 2.78698541 -0.02281042 14.91891284 +Pt 5.65699474 -0.09225773 15.07650494 +Pt 1.41149436 2.43322486 14.95097841 +Pt 4.1587089 2.43238191 14.99320975 +Pt 7.15837586 2.42648676 15.00210969 +Pt 2.81926027 4.86420243 14.88657832 +Pt 5.64539893 4.92657829 14.87980222 +Pt 8.48770443 4.86331905 14.88094648 +N 5.6895065 3.11285883 16.30437734 +C 5.76138937 3.88069078 17.58617259 +H 6.51137848 4.67119847 17.52916362 +H 4.78428211 4.32147718 17.79611414 +H 6.03289865 3.21048451 18.4086836 +O 5.57605189 0.92224985 17.66864776 +N 5.62450203 -0.15712177 16.98991173 +H 5.57551168 1.80655713 17.02252086 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 758, +label = "CC(O)[Pt] + [Pt]N=C <=> CC(O)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47846e-15,'m^2/(molecule*s)'), n=2.60839, Ea=(59.6394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01264, dn = +|- 0.00161767, dEa = +|- 0.010188 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03143631 1.65584197 12.62246895 +Pt 2.81730203 1.64612614 12.57929961 +Pt 5.66588576 1.64034568 12.6620733 +Pt 1.39696098 4.10200702 12.58298525 +Pt 4.23339342 4.09880449 12.57520482 +Pt 7.05628825 4.0624052 12.63528871 +Pt 2.80691262 6.56202345 12.6150215 +Pt 5.65704495 6.54901636 12.56957014 +Pt 8.50133007 6.56794942 12.63074015 +Pt -0.01326617 0.02924965 14.89845872 +Pt 2.76399769 0.03783599 14.9193483 +Pt 5.59401126 -0.01667807 15.03676089 +Pt 1.39876046 2.48627537 14.90099281 +Pt 4.20463282 2.49452395 14.89488078 +Pt 7.05409248 2.55502588 15.15409595 +Pt 2.81164577 4.91127227 14.89678643 +Pt 5.61218231 4.9651739 14.90855852 +Pt 8.44877229 4.92803092 14.90194979 +O 8.33821514 2.27027105 17.79745033 +C 6.33529313 3.46431161 18.04855057 +C 7.09600588 2.44535026 17.23759101 +H 5.29777891 3.52596541 17.7231969 +H 6.79309358 4.45474582 17.93881992 +H 6.37005805 3.1883317 19.10925581 +H 6.4327667 1.30356442 17.20617489 +H 8.85069895 1.65169891 17.23751553 +N 5.79719142 0.14242018 17.03412407 +C 5.60153772 -0.6767346 17.9846638 +H 5.18929451 -1.67222113 17.8120307 +H 5.85440857 -0.38597737 19.00632016 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 759, +label = "OCO[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.30884e-18,'m^2/(molecule*s)'), n=2.03318, Ea=(-5.59823,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00432, dn = +|- 0.000554939, dEa = +|- 0.00349499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *2 N u0 p1 c0 {8,D} {10,S} {11,vdW} +10 *3 H u0 p0 c0 {9,S} +11 *1 X u0 p0 c0 {9,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 O u0 p2 c0 {6,S} {10,S} {11,vdW} +5 O u0 p2 c0 {6,S} {9,S} +6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {4,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05659491 1.65696618 12.6107326 +Pt 2.79023087 1.59759796 12.64666986 +Pt 5.64240843 1.65300697 12.65265522 +Pt 1.4026899 4.06547352 12.55817828 +Pt 4.23509759 4.08751147 12.64982678 +Pt 7.03418703 4.08812077 12.60802474 +Pt 2.77705317 6.53444994 12.57998169 +Pt 5.62211976 6.55151482 12.60003709 +Pt 8.44498568 6.55828394 12.59554693 +Pt -0.16970711 0.0458493 14.86629383 +Pt 2.70228679 -0.05112866 15.12859342 +Pt 5.54054619 -0.00091089 14.93385294 +Pt 1.3254887 2.44549188 14.92983745 +Pt 4.10361338 2.4233108 14.94890373 +Pt 6.93643942 2.49398475 15.04666262 +Pt 2.71698297 4.90408684 14.92227988 +Pt 5.49823684 4.94654836 14.96475588 +Pt 8.4702376 4.9045412 14.82955089 +O 8.92905579 1.93173292 17.8873129 +O 6.91713281 2.89472801 17.06772138 +C 7.49827825 1.98718349 17.95129346 +H 7.16581245 0.95734052 17.78223643 +H 7.18068916 2.32151945 18.95193025 +H 9.27098662 2.79962435 18.14975473 +O 5.36808894 6.30864104 17.5736014 +N 6.16657066 5.88031081 16.70892378 +H 6.96701535 5.35129608 17.10326188 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 760, +label = "[Pt]CCC=[Pt] + CCO[Pt] <=> [Pt]=CCC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68564e-12,'m^2/(molecule*s)'), n=0.684131, Ea=(68.8259,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0225, dn = +|- 0.00286708, dEa = +|- 0.0180568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +19 X u0 p0 c0 {12,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {18,D} +13 C u0 p0 c0 {11,S} {17,S} {19,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} +19 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00960933 1.62283713 12.68180293 +Pt 2.82612745 1.62929473 12.61741562 +Pt 5.70924721 1.62071426 12.65219035 +Pt 1.41941124 4.06537769 12.5743705 +Pt 4.27253748 4.06244308 12.56746284 +Pt 7.08813052 4.07138495 12.58401148 +Pt 2.84889428 6.53928103 12.60875491 +Pt 5.64868009 6.54982228 12.63502939 +Pt 8.52254345 6.56041823 12.6046828 +Pt -0.03144722 -0.09986943 15.12939254 +Pt 2.8618385 -0.08057337 14.9337656 +Pt 5.69125296 -0.1011345 15.0782326 +Pt 1.4841624 2.35928036 14.95772035 +Pt 4.28354381 2.38442059 14.90605449 +Pt 7.06446321 2.45267887 15.03873486 +Pt 2.86741114 4.78893916 14.83164449 +Pt 5.67277751 4.8738104 14.90648855 +Pt 8.5025192 4.88296746 14.86014181 +C 6.90093385 1.015057 17.61850208 +C 7.1607674 2.38122247 17.03928209 +C 7.03427306 -0.13212635 16.64209629 +H 7.57272198 0.82924597 18.47641682 +H 5.8848824 0.96608463 18.0486575 +H 6.69379651 3.20567869 17.58516884 +H 8.57043084 2.58800617 17.13793616 +H 7.03880193 -1.10052554 17.15050042 +O 1.24368991 2.70769621 17.10008963 +C 1.98561976 1.91741508 18.05901908 +C 1.83848944 2.49582756 19.45856052 +H 1.66085478 0.87076609 18.00885117 +H 3.03023053 1.95272123 17.7328533 +H 2.18114267 3.53240051 19.48199481 +H 0.80001633 2.46726305 19.79719603 +H 2.44046616 1.9133776 20.16176465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 761, +label = "CC(C)[Pt] + O[Pt] <=> CC(C)=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06859e-19,'m^2/(molecule*s)'), n=2.67487, Ea=(54.6926,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02025, dn = +|- 0.00258333, dEa = +|- 0.0162698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00494519 1.63830747 12.66193433 +Pt 2.85153053 1.63759762 12.57646099 +Pt 5.70136193 1.64794869 12.62083441 +Pt 1.43286153 4.08997045 12.57717613 +Pt 4.27316977 4.09386313 12.58580278 +Pt 7.10318726 4.05578715 12.64466895 +Pt 2.85370747 6.54615592 12.5964322 +Pt 5.66003467 6.55620728 12.62804775 +Pt 8.50195386 6.539451 12.56908737 +Pt 0.08930864 -0.01643464 14.9720767 +Pt 2.91256957 0.02308625 14.91812655 +Pt 5.69499201 0.01540097 14.87908802 +Pt 1.48386101 2.47845376 14.88994242 +Pt 4.2862664 2.469729 14.89563978 +Pt 7.13050156 2.54853961 15.20427241 +Pt 2.87581112 4.9030609 14.89895874 +Pt 5.72411024 4.91086247 14.92091812 +Pt 8.56009929 4.95204003 14.91143688 +C 8.21694508 3.30763654 17.95897158 +C 5.84744982 2.48040463 17.96781613 +C 7.17608406 2.47009167 17.25227734 +H 8.2196313 3.06650979 19.03013108 +H 7.97025019 4.37684742 17.86957052 +H 9.22422351 3.15950619 17.56690321 +H 5.99285077 2.18743295 19.01640201 +H 5.42918599 3.49841025 17.97908639 +H 5.10810905 1.81321239 17.5233202 +H 7.72029485 1.19533161 17.17476506 +O -0.14278576 0.1502312 17.12063944 +H -0.75091783 -0.5605779 17.39144921 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 762, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.38299e-13,'m^2/(molecule*s)'), n=1.60242, Ea=(167.559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0217, dn = +|- 0.00276581, dEa = +|- 0.017419 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0370236 1.67747365 12.65401676 +Pt 2.7434864 1.61591945 12.54658604 +Pt 5.70380798 1.64051719 12.55292471 +Pt 1.43402413 4.14899319 12.61735183 +Pt 4.28097886 4.18990364 12.55915298 +Pt 7.07624609 4.12453471 12.66351911 +Pt 2.88117914 6.54969356 12.63049662 +Pt 5.7236511 6.54638994 12.85771765 +Pt 8.47673143 6.58212209 12.62398313 +Pt 0.0075272 0.11984309 14.99923778 +Pt 2.92599155 0.1674402 15.35476593 +Pt 5.70264069 0.02930001 14.88427128 +Pt 1.37675021 2.53469002 14.90687015 +Pt 4.20416317 2.49188457 14.60069445 +Pt 7.03579935 2.49640399 15.14067796 +Pt 2.79045241 5.01231434 15.18589461 +Pt 5.76467722 5.02110021 15.35483368 +Pt 8.53046313 5.00696365 14.92801644 +C 4.79661642 3.26039685 17.19198399 +C 6.2212364 3.39333758 16.77962369 +C 4.15263875 3.89324349 16.02824547 +H 4.52995079 3.58386414 18.20454636 +H 4.25102465 1.98962743 17.17990581 +H 6.95093941 3.5888007 17.56606358 +O 2.39608987 1.13088529 18.05828573 +C 3.42360872 0.80927387 17.22044123 +H 4.1402483 0.18012313 17.75897565 +H 1.686407 1.55243232 17.53637566 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 763, +label = "C[Pt] + ON=[Pt] <=> C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77877e-16,'m^2/(molecule*s)'), n=2.468, Ea=(145.564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02393, dn = +|- 0.00304641, dEa = +|- 0.0191862 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0203669 1.64788279 12.6248268 +Pt 2.82362916 1.64149684 12.58037231 +Pt 5.67378461 1.64131241 12.66473213 +Pt 1.40939631 4.094212 12.59554646 +Pt 4.24395429 4.095831 12.57787404 +Pt 7.07409951 4.06742305 12.63083268 +Pt 2.81090626 6.5524294 12.62947401 +Pt 5.66302274 6.54163261 12.56886889 +Pt 8.51382425 6.56151875 12.63985719 +Pt 0.02028815 -0.00535902 14.89668411 +Pt 2.79474288 0.01465532 14.90863999 +Pt 5.64665886 0.01733021 15.08241621 +Pt 1.41109409 2.46294752 14.91590841 +Pt 4.19425008 2.48632237 14.89973519 +Pt 7.05064822 2.47699893 15.11877638 +Pt 2.8179641 4.90053948 14.92995022 +Pt 5.63098042 4.93369991 14.91187408 +Pt 8.47214902 4.90914552 14.91147844 +C 7.00087875 2.34276328 17.06575037 +H 7.87008771 1.94488658 17.5913853 +H 6.39339025 3.06076952 17.6211005 +H 6.11571609 1.18733823 17.32143553 +O 6.42774178 -0.7633743 17.76720748 +N 5.65755245 0.15182118 17.08774481 +H 6.71188791 -1.45267446 17.11024047 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 764, +label = "OC=[Pt] + NN=[Pt] <=> NN[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.08615e-12,'m^2/(molecule*s)'), n=1.34697, Ea=(58.6336,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02882, dn = +|- 0.00366005, dEa = +|- 0.0230509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03378664 1.63083214 12.63701841 +Pt 2.80060977 1.61432485 12.56295452 +Pt 5.6692352 1.63580599 12.62894378 +Pt 1.41841767 4.07231822 12.58599685 +Pt 4.24726207 4.10096333 12.59809045 +Pt 7.06058974 4.09072964 12.61012931 +Pt 2.7996997 6.54677837 12.65458886 +Pt 5.65016737 6.50351849 12.61696134 +Pt 8.51307559 6.5630679 12.63127203 +Pt 0.02592282 -0.05259204 14.93403644 +Pt 2.76973017 -0.04602965 14.915343 +Pt 5.65747456 -0.00783727 15.05269774 +Pt 1.40216483 2.41995283 14.93075269 +Pt 4.14111744 2.434579 14.83200473 +Pt 7.12773691 2.50548536 15.04240249 +Pt 2.8294995 4.85967346 14.95028131 +Pt 5.63143887 4.81263386 15.14832339 +Pt 8.52919715 4.90630156 14.87077045 +O 5.66820315 2.80246055 17.54875292 +C 6.4109057 3.46997419 16.7052708 +H 7.09102053 4.17802035 17.19983115 +H 5.55406242 1.6567623 17.28822831 +N 6.199018 -0.38036592 17.86603602 +N 5.66179916 0.38104951 16.96627059 +H 6.53225309 -1.31216109 17.61904539 +H 6.4459236 0.02401032 18.76551557 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 765, +label = "OC=[Pt] + OC#[Pt] <=> OC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41413e-12,'m^2/(molecule*s)'), n=0.916042, Ea=(66.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04203, dn = +|- 0.00530378, dEa = +|- 0.0334031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01651323 1.61180366 12.69163539 +Pt 2.79756586 1.6085802 12.60772645 +Pt 5.66738912 1.62461207 12.64318223 +Pt 1.40273927 4.01845144 12.6396129 +Pt 4.2270007 4.0629549 12.58989116 +Pt 7.06496165 4.04568468 12.62975014 +Pt 2.84007567 6.52267119 12.63111469 +Pt 5.64528133 6.52922825 12.60441136 +Pt 8.49018981 6.51830407 12.58732547 +Pt -0.04783465 -0.06320262 15.09902894 +Pt 2.8833095 -0.08865981 14.9649321 +Pt 5.64234569 -0.06803244 14.92958286 +Pt 1.39381062 2.4319234 15.22844561 +Pt 4.17033103 2.42128152 14.90390718 +Pt 6.96513123 2.46565395 15.06949865 +Pt 2.80132128 4.84852459 14.94376427 +Pt 5.59538823 4.87324987 14.89885019 +Pt 8.50115266 4.88111861 14.90287432 +O 8.23619146 2.61875151 17.61354972 +C 7.12356839 2.59430901 16.95922802 +H 6.29710191 2.64251464 17.65150893 +H 8.95466306 2.47995834 16.8904924 +O 1.73178863 0.38313632 17.52893649 +C 1.52974137 0.60545306 16.21360644 +H 1.109457 0.8666437 18.09711177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 766, +label = "NC=[Pt] + NO[Pt] <=> NC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77198e-10,'m^2/(molecule*s)'), n=1.02471, Ea=(124.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08295, dn = +|- 0.010267, dEa = +|- 0.0646613 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03080277 1.61976176 12.65187559 +Pt 2.81131793 1.5973701 12.57906654 +Pt 5.6739602 1.62132981 12.61277134 +Pt 1.42689415 4.05677991 12.57606994 +Pt 4.25821547 4.06980919 12.61620725 +Pt 7.06832248 4.06140584 12.61828708 +Pt 2.83489399 6.51678918 12.60322129 +Pt 5.65400093 6.48396359 12.64995764 +Pt 8.49222341 6.52904895 12.58295637 +Pt 0.00984402 -0.05862325 14.95683561 +Pt 2.82886301 -0.06472499 14.93802358 +Pt 5.6769708 -0.04407223 14.923619 +Pt 1.40917207 2.40030256 14.92917443 +Pt 4.17880069 2.3737389 14.87075606 +Pt 7.10203247 2.41055428 15.11076547 +Pt 2.8346933 4.8608474 14.93246275 +Pt 5.66608401 4.81064082 15.1298565 +Pt 8.56067298 4.8890485 14.85593032 +N 7.0655805 4.22622097 17.63321696 +C 6.36134481 3.65285597 16.63342288 +H 7.12205445 3.77901999 18.53835297 +H 7.52105702 5.12134772 17.50956981 +H 5.65070637 2.74976072 17.30370108 +O 5.15074586 2.17526885 18.28546093 +N 3.82941416 2.02845322 18.13217101 +H 3.30508099 2.90020292 18.22442466 +H 3.55133782 1.45380105 17.32815675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 767, +label = "O=C=C[Pt] + O=C(O)[Pt] <=> O=C=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.0009e-12,'m^2/(molecule*s)'), n=1.14519, Ea=(134.475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02412, dn = +|- 0.00307017, dEa = +|- 0.0193358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03502669 1.62954765 12.65156777 +Pt 2.8145001 1.61341838 12.55871709 +Pt 5.67465828 1.62752509 12.60768702 +Pt 1.40407797 4.07686827 12.61908163 +Pt 4.25345757 4.07989711 12.60467151 +Pt 7.08660827 4.06097307 12.63726557 +Pt 2.82894273 6.51948259 12.58792469 +Pt 5.65576806 6.49336604 12.62075824 +Pt 8.49108075 6.50816325 12.60106747 +Pt 0.01949501 -0.05437173 14.91058902 +Pt 2.83641815 -0.00208322 14.90140277 +Pt 5.66484071 -0.04165568 14.8897601 +Pt 1.45188293 2.41940253 14.91909195 +Pt 4.20668559 2.40532068 14.8753541 +Pt 7.08735877 2.38340743 15.12599424 +Pt 2.85119082 4.8714199 14.93007239 +Pt 5.69224672 4.86628183 15.01236999 +Pt 8.56689421 4.90685865 15.04742719 +O 8.23401242 5.26643851 17.90651087 +C 6.61796764 3.87125973 16.70960537 +C 7.80674528 4.73176162 16.9191521 +H 5.80831551 3.96765953 17.43610312 +O 5.9251228 1.57228411 17.69312294 +O 8.16408396 2.0086391 17.86588233 +C 7.10086109 2.16800604 17.30568158 +H 6.13915021 0.94837075 18.4121494 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 768, +label = "[Pt]CCC[Pt] + O=C(O)O[Pt] <=> [Pt]CCC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.57325e-11,'m^2/(molecule*s)'), n=0.757938, Ea=(130.886,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02838, dn = +|- 0.00360498, dEa = +|- 0.022704 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {16,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {17,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {8,S} +17 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03436664 1.65505191 12.64237317 +Pt 2.83184425 1.67784822 12.61394703 +Pt 5.64636662 1.68022586 12.64344421 +Pt 1.39678925 4.11187239 12.58019029 +Pt 4.22925523 4.09814234 12.61066575 +Pt 7.06568881 4.08257399 12.63882081 +Pt 2.82372807 6.57711567 12.59752776 +Pt 5.64685323 6.57841378 12.57782462 +Pt 8.47533051 6.5638168 12.57116555 +Pt -0.03845353 0.10333921 14.97060351 +Pt 2.80370644 0.08634886 14.90309507 +Pt 5.6008822 0.06955881 14.88871543 +Pt 1.38717055 2.54401121 14.90991222 +Pt 4.18342452 2.54425233 15.09556862 +Pt 7.0225511 2.59223142 15.11422528 +Pt 2.77773195 4.98068773 14.89119959 +Pt 5.60722325 5.02003672 14.87394144 +Pt 8.46847659 5.00817751 14.91624969 +C 5.57146133 3.31654057 17.66000324 +C 6.85219257 2.76858053 17.09408424 +C 4.29761731 2.62523519 17.1848015 +H 5.52658282 4.39830525 17.41808229 +H 5.62066166 3.25250623 18.76383404 +H 7.75007589 3.15800965 17.58429156 +H 6.79246889 1.39886754 17.43746445 +H 3.39859372 3.14033925 17.52862335 +H 4.26660465 1.58363476 17.51016682 +O 7.6804942 -1.24568261 19.08048045 +O 6.62000312 0.41581828 18.10193412 +O 8.66953724 -0.2296095 17.32311074 +C 7.68877934 -0.30922798 18.09791379 +H 8.49303404 -1.76682905 18.97701096 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 769, +label = "CC(=O)[Pt] + C=C(O)[Pt] <=> C=C(O)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19381e-18,'m^2/(molecule*s)'), n=1.89014, Ea=(77.5524,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02984, dn = +|- 0.00378803, dEa = +|- 0.0238569 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0048161 1.62729081 12.57581352 +Pt 2.86331053 1.63428241 12.65790838 +Pt 5.64374686 1.65038003 12.63537189 +Pt 1.42208733 4.08397453 12.56937265 +Pt 4.2553345 4.02732064 12.66506671 +Pt 7.07970936 4.08030448 12.58308583 +Pt 2.86042747 6.52577755 12.5544125 +Pt 5.69805651 6.54796737 12.62768035 +Pt 8.48592622 6.5431729 12.60632771 +Pt -0.00099874 -0.00113788 14.91893071 +Pt 2.80669226 -0.02706349 15.05138859 +Pt 5.72766665 -0.0318665 14.82436411 +Pt 1.4044782 2.46234497 14.87625111 +Pt 4.2519013 2.50021637 15.38513035 +Pt 7.1093904 2.45283289 14.90830688 +Pt 2.83283944 4.91822048 14.88771577 +Pt 5.68153421 4.90616085 14.90392366 +Pt 8.50988171 4.88334021 14.89518294 +O 5.38556113 3.30237983 18.0012372 +C 3.02548615 3.76150187 18.07377838 +C 4.28693827 3.14564182 17.51956605 +H 2.12183561 3.32664424 17.65428194 +H 3.04878203 3.65116931 19.16201162 +H 3.04422426 4.82946753 17.8307702 +O 5.20726791 0.59209834 17.54341785 +C 2.89391739 0.39595837 17.15841222 +C 4.10070456 1.15377062 17.01065213 +H 1.98503799 0.96120828 17.33583777 +H 2.98222813 -0.50758949 17.76142669 +H 5.95817915 1.21240833 17.44798239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 770, +label = "C=CC=[Pt] + [Pt]N=C <=> C=CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.88476e-14,'m^2/(molecule*s)'), n=1.59593, Ea=(42.8816,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01336, dn = +|- 0.00171007, dEa = +|- 0.01077 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01750451 1.62094823 12.62356209 +Pt 2.85908721 1.63339533 12.61413273 +Pt 5.67497394 1.62926846 12.60742628 +Pt 1.40467062 4.07309876 12.62973158 +Pt 4.26766048 4.03617454 12.63699584 +Pt 7.097953 4.06887164 12.62778367 +Pt 2.85364221 6.50795029 12.5650309 +Pt 5.65798635 6.4937604 12.60086225 +Pt 8.50035145 6.50126615 12.60436258 +Pt 0.0059903 -0.03850084 14.93422775 +Pt 2.78834728 -0.06098559 14.87291502 +Pt 5.73301213 -0.05005374 14.83081492 +Pt 1.3922356 2.37695916 14.92327324 +Pt 4.14791018 2.30333859 15.09017368 +Pt 7.07474658 2.43626472 15.05259116 +Pt 2.87487414 4.8722932 14.88784774 +Pt 5.687424 4.88812594 14.99915515 +Pt 8.61332187 4.90478284 15.03217048 +C 4.88616969 3.05260022 17.07882123 +C 4.54878459 1.67820762 17.16498566 +C 6.11092809 3.55363755 16.50733045 +H 4.21132049 3.77503632 17.53294737 +H 3.64518066 1.38241031 17.68436002 +H 5.34644298 0.94215653 17.15169402 +H 7.17419213 4.18362365 17.08322832 +N 8.32027298 4.80299993 17.04124795 +C 9.02998667 5.16186338 18.03036148 +H 10.00494412 5.63652043 17.91365523 +H 8.66142921 4.98359289 19.04321594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 771, +label = "CC(O)=[Pt] + N=[Pt] <=> N[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82778e-07,'m^2/(molecule*s)'), n=0.394227, Ea=(120.228,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02115, dn = +|- 0.00269613, dEa = +|- 0.0169801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02839056 1.65432839 12.65978316 +Pt 2.81717255 1.64662029 12.5725966 +Pt 5.67309663 1.6497412 12.61572975 +Pt 1.42254531 4.05617718 12.66202138 +Pt 4.24015727 4.10432745 12.58676245 +Pt 7.07300949 4.0692088 12.6391001 +Pt 2.87340348 6.56490074 12.66534245 +Pt 5.64788213 6.55313053 12.58853331 +Pt 8.52367627 6.5233797 12.5482426 +Pt -0.03927669 0.02475197 15.07772944 +Pt 2.90770907 -0.02986278 14.8146753 +Pt 5.63586002 0.00745021 14.91116978 +Pt 1.40218058 2.50056114 15.01289999 +Pt 4.18664204 2.48699463 14.86673475 +Pt 6.94413501 2.55176938 15.14174926 +Pt 2.81300728 4.93860044 14.9513856 +Pt 5.62207479 4.96828607 14.90897036 +Pt 8.48409756 4.94400512 14.92757147 +O 5.67337524 1.98340908 17.63323954 +C 7.91449115 2.72348456 17.94928252 +C 6.80549845 2.47393792 17.10044385 +H 8.52963753 3.5810826 17.68834842 +H 7.74622428 2.59968729 19.02212754 +H 8.69387882 1.81591063 17.43413093 +H 5.71677376 2.02550784 18.60708682 +N 0.96998943 1.13016769 16.49611566 +H 1.79795484 0.66633498 16.89442574 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 772, +label = "O=CC[Pt] + NN=[Pt] <=> NN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16118e-14,'m^2/(molecule*s)'), n=1.59005, Ea=(104.466,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0168, dn = +|- 0.0021468, dEa = +|- 0.0135205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00468654 1.63912344 12.58415303 +Pt 2.81880296 1.63449194 12.59529756 +Pt 5.65067201 1.63753794 12.57659272 +Pt 1.41167891 4.08045121 12.60414234 +Pt 4.25320735 4.10813344 12.6286842 +Pt 7.05909553 4.10703464 12.61572529 +Pt 2.84115235 6.56866721 12.64421513 +Pt 5.6579379 6.52225929 12.62046433 +Pt 8.46292462 6.56948584 12.63953273 +Pt -0.06537002 -0.03764924 14.92779785 +Pt 2.85730301 -0.04249456 14.97827421 +Pt 5.63950971 0.01555646 14.95228948 +Pt 1.39724134 2.61495112 14.90617078 +Pt 4.22809115 2.43959992 14.89281926 +Pt 7.0525199 2.44212055 14.87444362 +Pt 2.80223766 4.93439855 14.94447139 +Pt 5.64393108 4.81089391 15.10494601 +Pt 8.49304908 4.93473939 14.93023203 +O 3.94874642 5.58605612 18.48264762 +C 5.81369142 4.5924103 17.21475013 +C 4.95447232 5.59904632 17.8360677 +H 6.86318159 4.79300883 17.43008728 +H 5.50369535 3.58430394 17.51022309 +H 5.42737454 6.86065948 17.30810969 +N 1.3257986 1.68150471 16.89942072 +N 1.36231029 0.31625406 16.44128105 +H 2.13560687 1.90494779 17.47942531 +H 0.44873034 1.89129664 17.37826521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 773, +label = "CC(O)[Pt] + NC#[Pt] <=> CC(O)=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03337e-11,'m^2/(molecule*s)'), n=0.595527, Ea=(143.988,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0172, dn = +|- 0.00219665, dEa = +|- 0.0138345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01662188 1.63756512 12.64641654 +Pt 2.8139158 1.63923947 12.59784034 +Pt 5.66958858 1.64474873 12.63185154 +Pt 1.41971441 4.05031567 12.64828972 +Pt 4.23918957 4.0856786 12.59911945 +Pt 7.07032305 4.07037746 12.62989699 +Pt 2.86142227 6.5411234 12.65158369 +Pt 5.64620809 6.54217199 12.59753793 +Pt 8.50611132 6.52637514 12.5580455 +Pt -0.03771658 0.00226173 15.07151705 +Pt 2.88106413 -0.04127535 14.86033684 +Pt 5.63165973 -0.01707678 14.90881963 +Pt 1.38499192 2.44248931 15.08016811 +Pt 4.18169848 2.45739449 14.91987462 +Pt 6.93504177 2.51094364 15.08622786 +Pt 2.80007439 4.90064609 14.95547097 +Pt 5.61543601 4.93492863 14.91709608 +Pt 8.48583873 4.91429134 14.92570739 +O 7.46125186 3.63646721 17.7467963 +C 6.28600827 1.61149625 18.00605581 +C 7.13221507 2.48389292 17.11269893 +H 5.26108282 1.99751026 17.99731498 +H 6.66677661 1.64944425 19.03200961 +H 6.26555074 0.58306033 17.64628065 +H 8.3025242 1.77155468 17.01701075 +H 7.89349839 4.24279041 17.09186545 +N 1.60185267 0.62057453 17.53270787 +C 0.79884497 1.11548775 16.53416786 +H 1.4640055 -0.32655503 17.86008698 +H 2.04273797 1.26440541 18.17722698 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 774, +label = "NN=[Pt] + O=C[Pt] <=> O=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32298e-13,'m^2/(molecule*s)'), n=1.67707, Ea=(88.6189,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02944, dn = +|- 0.00373789, dEa = +|- 0.0235411 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0075261 1.64453 12.6467487 +Pt 2.81626407 1.6471773 12.59369719 +Pt 5.67940873 1.65014064 12.63396837 +Pt 1.42183627 4.06936609 12.62560376 +Pt 4.24352226 4.09189395 12.59298113 +Pt 7.07730174 4.0781953 12.62049452 +Pt 2.85472805 6.54777647 12.62899016 +Pt 5.64914454 6.55580065 12.59079782 +Pt 8.51021257 6.53714467 12.56115959 +Pt 0.02525489 0.01796601 15.06047361 +Pt 2.89441534 -0.02543703 14.86313163 +Pt 5.66537618 -0.01061948 14.91199276 +Pt 1.40760567 2.4304656 15.06869085 +Pt 4.19517127 2.47090313 14.90864196 +Pt 7.00290429 2.52473134 15.0303715 +Pt 2.82380331 4.91234633 14.94382861 +Pt 5.6277612 4.9525067 14.90322626 +Pt 8.51291869 4.92565961 14.91010932 +N 7.10585544 3.47925671 17.74365614 +N 7.09663994 2.38739822 17.03217175 +H 7.32680912 3.40646852 18.73203782 +H 7.00161081 4.40115407 17.3153452 +O 1.61876936 0.71097267 17.55165684 +C 0.83978659 1.12109585 16.72078178 +H -0.23945515 1.64881001 17.11645013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 775, +label = "[Pt]=CCC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.324e-13,'m^2/(molecule*s)'), n=1.57291, Ea=(196.426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01982, dn = +|- 0.00252915, dEa = +|- 0.0159285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *1 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02144029 1.65732313 12.60154079 +Pt 2.85864845 1.66237939 12.60800781 +Pt 5.6619122 1.70198912 12.64969258 +Pt 1.44181293 4.11304758 12.59740416 +Pt 4.2456887 4.13535914 12.68244753 +Pt 7.05054374 4.11468468 12.61455977 +Pt 2.83031103 6.55834469 12.62275598 +Pt 5.66485984 6.51495614 12.6622182 +Pt 8.50058177 6.59240034 12.55805407 +Pt 0.03231952 0.0474474 14.91980328 +Pt 2.81029337 0.03198325 14.92359792 +Pt 5.64631704 0.1203861 14.90471378 +Pt 1.42804214 2.47937967 14.89697612 +Pt 4.13922463 2.47747306 15.03207871 +Pt 7.23014476 2.49703357 15.05213706 +Pt 2.71340651 5.0936273 15.07261469 +Pt 5.70499458 4.88548601 15.36153357 +Pt 8.51218638 5.0193517 14.78958726 +C 5.73281383 3.12705136 17.59810995 +C 6.87580141 3.58352787 16.69078275 +C 4.74491217 3.49435556 16.54398456 +H 5.73436231 2.06796021 17.87243395 +H 5.66165883 3.75048081 18.49678717 +H 7.64517739 4.1654448 17.19276529 +N 1.72318706 4.83863416 17.96121507 +C 2.81065157 5.11652518 17.16418097 +H 3.36020431 5.98836815 17.52265257 +H 3.59896195 4.22143835 17.16520597 +H 1.3488648 5.55609556 18.56365703 +H 1.07717907 4.12773212 17.657024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 776, +label = "[Pt]CCC=[Pt] + CC(=O)[Pt] <=> [Pt]CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0379e-13,'m^2/(molecule*s)'), n=1.49158, Ea=(148.295,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01165, dn = +|- 0.00149246, dEa = +|- 0.00939949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02767234 1.65161932 12.64433823 +Pt 2.82122695 1.65089702 12.58799725 +Pt 5.67138498 1.6473869 12.64528354 +Pt 1.41017599 4.10105533 12.60203723 +Pt 4.23365861 4.10186229 12.59905539 +Pt 7.06894463 4.09319826 12.59628003 +Pt 2.82324266 6.54598459 12.63301827 +Pt 5.6328532 6.58035968 12.62697959 +Pt 8.50833697 6.57985185 12.62961581 +Pt 0.0042387 0.00922493 15.06224024 +Pt 2.82141789 0.01699435 14.93483753 +Pt 5.64236859 -0.02203478 15.07930649 +Pt 1.40756512 2.4571335 14.91689252 +Pt 4.22397003 2.44787661 14.90548956 +Pt 7.05569681 2.56847828 15.10034363 +Pt 2.81967247 4.82421715 15.00873766 +Pt 5.64824207 4.93730587 14.8951697 +Pt 8.47800407 4.93010711 14.89971487 +C 7.03807847 1.09195637 17.65664838 +C 6.997545 2.55605505 17.19750315 +C 7.07400515 0.19989073 16.43988975 +H 7.92429597 0.88983799 18.27197297 +H 6.15032384 0.84411536 18.25299668 +H 7.86601513 3.11498863 17.53658637 +H 6.08082577 3.06085617 17.4951484 +H 7.15590447 -1.08018465 17.03864303 +O 4.15624626 4.79281294 17.84569916 +C 1.7553565 4.69225081 18.20678918 +C 3.03393362 5.12436552 17.5254183 +H 1.68234157 3.60368973 18.16553122 +H 1.82654612 5.00065893 19.25560868 +H 0.88093544 5.14496546 17.7432324 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 777, +label = "[Pt]CCC=[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.49118e-15,'m^2/(molecule*s)'), n=1.44169, Ea=(102.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01948, dn = +|- 0.0024859, dEa = +|- 0.0156562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {17,S} +11 *1 C u0 p0 c0 {9,S} {16,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {10,S} +18 *2 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *3 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04378195 1.64676918 12.61775589 +Pt 2.83142862 1.64940486 12.62106558 +Pt 5.65029531 1.64885259 12.64873369 +Pt 1.42849433 4.10099105 12.64160127 +Pt 4.2227009 4.07350895 12.64201788 +Pt 7.07273727 4.07053252 12.60519762 +Pt 2.82083253 6.50749742 12.63416546 +Pt 5.64401858 6.55257007 12.56928771 +Pt 8.48072423 6.54292475 12.58379554 +Pt -0.02540563 0.02196741 14.91899547 +Pt 2.79144566 -0.00774436 14.90912012 +Pt 5.63884906 -0.01047928 14.89682819 +Pt 1.34574114 2.44231488 14.89951036 +Pt 4.19622201 2.43762311 15.06689739 +Pt 7.03221157 2.47579078 15.14553704 +Pt 2.83122458 4.89652373 15.17226506 +Pt 5.654627 4.94087569 14.8528211 +Pt 8.46400013 4.91969265 14.90050837 +C 5.49502998 2.18421715 17.79677181 +C 6.79699735 2.73028379 17.21327998 +C 4.20726489 2.46683997 17.0594688 +H 5.40569833 2.5102118 18.84781019 +H 5.53839232 1.08428547 17.82638253 +H 6.87884985 3.80629814 17.38871812 +H 7.65694888 2.2327831 17.66882156 +H 3.33111486 1.99744043 17.51861398 +C 1.9472495 4.60310538 18.09918784 +C 3.10098039 4.80080629 17.14975547 +H 1.33860698 3.73783645 17.83257432 +H 1.29680741 5.48377035 18.0369635 +H 2.29455498 4.50515381 19.13378544 +H 3.87897206 5.48099538 17.51222006 +H 3.83146565 3.6974518 17.26162426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 778, +label = "O=C=C[Pt] + vacantX <=> O=C=C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74483e-06,'m^2/(molecule*s)'), n=0.124507, Ea=(55.8842,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03021, dn = +|- 0.00383442, dEa = +|- 0.0241491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {2,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02588685 1.63996268 12.64227583 +Pt 2.81974017 1.63592716 12.56713735 +Pt 5.67101562 1.63957203 12.60976262 +Pt 1.41462835 4.08733438 12.59244391 +Pt 4.25791758 4.10275354 12.61659511 +Pt 7.0732295 4.08767908 12.62251165 +Pt 2.82956807 6.54108616 12.59687235 +Pt 5.6537798 6.5066 12.65644868 +Pt 8.49187884 6.5394615 12.58814534 +Pt -0.00027937 0.01419986 14.94430442 +Pt 2.84633607 0.04659718 14.90624021 +Pt 5.66535221 -0.00294857 14.91937488 +Pt 1.43561013 2.46307069 14.93278996 +Pt 4.19135832 2.44335415 14.87490023 +Pt 7.13707052 2.43518542 15.0302113 +Pt 2.82095285 4.92335441 14.92536736 +Pt 5.65251588 4.96126148 15.10847823 +Pt 8.5228251 4.9284898 14.92159289 +O 7.12202829 5.36704719 17.85427273 +C 6.2294459 3.41755381 16.53947644 +C 6.74554434 4.64733916 16.98869254 +H 5.53266292 2.91357811 17.21028753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 779, +label = "NC[Pt] + C$[Pt] <=> NC=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23488e-13,'m^2/(molecule*s)'), n=1.5058, Ea=(142.868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00999, dn = +|- 0.0012805, dEa = +|- 0.00806453 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02248269 1.59295483 12.61332646 +Pt 2.84785373 1.61690987 12.58016416 +Pt 5.67928261 1.62006632 12.58361458 +Pt 1.45380629 4.07262638 12.60810251 +Pt 4.27158488 4.0826783 12.64944168 +Pt 7.0695607 4.08098715 12.64580022 +Pt 2.85613531 6.51492571 12.62300991 +Pt 5.66810525 6.50358647 12.6512235 +Pt 8.50610825 6.51967913 12.58292608 +Pt 0.04803532 0.08452314 15.05090844 +Pt 2.89274299 -0.02104676 14.90362312 +Pt 5.67323901 -0.0271599 14.90118197 +Pt 1.45635302 2.41165813 14.92543389 +Pt 4.27984417 2.37646139 14.90436913 +Pt 7.1296326 2.38635733 14.91116383 +Pt 2.76767702 4.79543359 15.04120444 +Pt 5.84035769 4.77384947 15.1757776 +Pt 8.55742743 4.8601368 14.9007631 +N 6.71302199 5.33334691 17.99155311 +C 5.66937218 4.79144741 17.25880368 +H 5.29016631 3.839601 17.63725872 +H 4.63083829 5.46760051 17.29507645 +H 7.21264239 6.11418637 17.58594436 +H 6.59545711 5.38824838 18.99625618 +C -0.03004672 -1.63431698 15.89347229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 780, +label = "CO[Pt] + vacantX <=> C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.2355e-12,'m^2/(molecule*s)'), n=0.771932, Ea=(18.594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04434, dn = +|- 0.00558952, dEa = +|- 0.0352026 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {2,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,D} +4 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02150771 1.65904561 12.61875723 +Pt 2.81411882 1.64713911 12.57560004 +Pt 5.66386434 1.65762049 12.6126552 +Pt 1.40905617 4.09922294 12.58183768 +Pt 4.24523697 4.11098596 12.61240715 +Pt 7.06235438 4.10227922 12.62341537 +Pt 2.82336172 6.55902698 12.60074719 +Pt 5.65073463 6.53744366 12.63221047 +Pt 8.486926 6.56208204 12.58739778 +Pt -0.0189234 0.05197273 14.93495168 +Pt 2.82172785 0.0504889 14.92657233 +Pt 5.64432144 0.03658968 14.93120549 +Pt 1.40640437 2.49287466 14.9264044 +Pt 4.19601359 2.46436583 14.88772593 +Pt 7.06415595 2.480997 15.01405783 +Pt 2.80092839 4.94813623 14.91142146 +Pt 5.63994004 4.96330088 15.0014674 +Pt 8.5128814 4.96231332 14.89046032 +O 5.5500817 4.53255471 17.11740134 +C 6.51526201 3.83733474 17.60768559 +H 6.85784284 2.69709814 16.66029616 +H 7.53570525 4.23530615 17.60856941 +H 6.24967736 3.15174152 18.4233429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 781, +label = "CC#[Pt] + N=[Pt] <=> N#[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(51.0468,'m^2/(molecule*s)'), n=-2.47642, Ea=(382.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05897, dn = +|- 0.00738216, dEa = +|- 0.0464927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,T} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 *4 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04096733 1.62856225 12.66836228 +Pt 2.79583524 1.64387021 12.58985008 +Pt 5.65943853 1.65540953 12.64267196 +Pt 1.39193138 4.05883433 12.63072511 +Pt 4.21933745 4.09061876 12.58802431 +Pt 7.05888632 4.06111193 12.63504496 +Pt 2.83234286 6.54821908 12.64264219 +Pt 5.63454162 6.54772742 12.59626487 +Pt 8.48544543 6.53737348 12.56490728 +Pt -0.11297255 -0.05789965 15.03970116 +Pt 2.81776337 -0.00982117 14.88342174 +Pt 5.56719633 -0.02834803 14.92714365 +Pt 1.34437267 2.42095792 15.04870224 +Pt 4.11801039 2.46336654 14.91181411 +Pt 6.93284978 2.51236645 15.0595923 +Pt 2.75474565 4.88502255 14.9326641 +Pt 5.58823296 4.93692675 14.88528545 +Pt 8.45359869 4.95196837 14.92751098 +C 6.77474879 3.03083395 18.18025416 +C 7.05739166 2.49659572 16.85403781 +H 6.24412093 3.98431166 18.05519778 +H 6.14122275 2.33337286 18.74365805 +H 7.69744572 3.19664441 18.74990122 +N 0.48021416 0.64519195 16.71681442 +H -0.33301251 1.11712986 17.20259086 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 782, +label = "C=C=C[Pt] + [Pt]C=N <=> C=C=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69973e-13,'m^2/(molecule*s)'), n=1.1713, Ea=(85.1925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00826, dn = +|- 0.00106016, dEa = +|- 0.00667685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {3,D} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00172778 1.60652299 12.59187699 +Pt 2.85332264 1.63877867 12.64625733 +Pt 5.64085141 1.65217439 12.60993918 +Pt 1.39628393 4.08185119 12.56440059 +Pt 4.2535668 4.09682076 12.62111352 +Pt 7.06827324 4.14025849 12.58464963 +Pt 2.81239555 6.5611988 12.6054119 +Pt 5.61781317 6.5236915 12.73189409 +Pt 8.51517054 6.58171986 12.65262253 +Pt 0.03862165 -0.07045593 15.07716184 +Pt 2.80504386 -0.0398251 14.98671716 +Pt 5.639603 0.0784608 15.08711791 +Pt 1.3714124 2.44943923 14.89062617 +Pt 4.09216424 2.43658468 15.04288544 +Pt 7.15388315 2.50485008 14.81093045 +Pt 2.74775338 4.92768213 14.83456401 +Pt 5.62889102 4.85162139 15.17055865 +Pt 8.49054908 4.9502243 14.91616894 +C 4.0887015 2.99127425 17.16228588 +C 5.36291423 3.31728806 16.62979116 +C 6.58055523 2.6124965 16.73297622 +H 4.00143532 2.12120568 17.80932355 +H 3.34116628 3.76011729 17.31489181 +H 7.30292678 2.79094815 17.52710444 +N 7.72150143 0.11808194 16.95126964 +C 6.4529947 0.49421915 16.9173923 +H 5.84012454 0.40611056 17.81922263 +H 8.15229119 -0.22813348 17.80264608 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 783, +label = "OO[Pt] + N[Pt] <=> NOO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52762e-11,'m^2/(molecule*s)'), n=0.93648, Ea=(90.0482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01565, dn = +|- 0.00200036, dEa = +|- 0.0125982 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 *2 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00097449 1.62609133 12.61165252 +Pt 2.86901377 1.63878442 12.66783211 +Pt 5.65755815 1.62788032 12.62993587 +Pt 1.42008927 4.06759695 12.60091966 +Pt 4.25215774 4.06633463 12.60771032 +Pt 7.08699849 4.06614056 12.59773308 +Pt 2.84096062 6.52453755 12.5833028 +Pt 5.67195479 6.54384429 12.5726233 +Pt 8.49498145 6.52206583 12.59231647 +Pt 0.01553448 -0.06712604 14.93605228 +Pt 2.82453143 -0.08783322 14.94351134 +Pt 5.68094553 -0.09717208 14.90515718 +Pt 1.4102013 2.39908828 14.94712729 +Pt 4.2165543 2.35879123 15.02771292 +Pt 7.1346167 2.37936112 14.93873998 +Pt 2.83147225 4.86614083 14.91826993 +Pt 5.67286124 4.89497244 14.87254835 +Pt 8.50817829 4.85390371 14.93615902 +O 6.79409819 3.70894539 17.9709143 +O 6.43907182 2.52460936 17.29504925 +H 6.96836667 4.33602978 17.22354918 +N 4.60901797 2.47148451 16.98736933 +H 4.37067483 3.33015185 17.48295455 +H 4.41356057 1.65436614 17.56364561 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 784, +label = "[Pt]#CCC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8414e-13,'m^2/(molecule*s)'), n=1.37102, Ea=(20.6504,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01713, dn = +|- 0.00218887, dEa = +|- 0.0137855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,T} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {13,T} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03237724 1.64896821 12.62934585 +Pt 2.85215247 1.63987623 12.60673316 +Pt 5.67128545 1.62841259 12.70227127 +Pt 1.40448535 4.07820004 12.57135756 +Pt 4.25310299 4.0779107 12.59742158 +Pt 7.06547313 4.0593842 12.64664061 +Pt 2.80818924 6.55843734 12.61800556 +Pt 5.67164042 6.51746603 12.58515413 +Pt 8.52246791 6.55612501 12.63014637 +Pt 0.03364283 -0.02973219 14.87624774 +Pt 2.82140236 -0.01058608 14.89630827 +Pt 5.65230964 -0.07060885 15.20647625 +Pt 1.42603301 2.43702449 14.89917695 +Pt 4.18188306 2.42028245 15.04293915 +Pt 7.14530368 2.35983813 15.25156382 +Pt 2.80073788 4.89414011 14.85337673 +Pt 5.65948742 4.97197491 15.01371705 +Pt 8.50599387 4.89605585 14.8918798 +C 5.9137853 3.18597204 17.5822364 +C 5.48456126 3.38880963 16.15562306 +C 7.0396363 2.21970556 17.23223125 +H 5.14831678 2.806141 18.2655443 +H 6.3507152 4.09537291 18.01387561 +C 6.63938902 -1.1564797 17.9064459 +C 4.44218008 0.089736 17.99941791 +C 5.76636733 -0.08004742 17.27579169 +H 6.6832951 -0.99927782 18.99244079 +H 7.65783184 -1.14663719 17.51518589 +H 6.20802854 -2.14839344 17.72923776 +H 3.84424239 -0.82267844 17.89325319 +H 4.62063914 0.24200817 19.07265865 +H 3.84108493 0.91626948 17.61942814 +H 6.44475508 0.90954766 17.44792082 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 785, +label = "CN=[Pt] + N[Pt] <=> N#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000176438,'m^2/(molecule*s)'), n=-0.229159, Ea=(255.657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12308, dn = +|- 0.0149544, dEa = +|- 0.0941824 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,D} +6 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00953932 1.64803165 12.61769739 +Pt 2.83623723 1.64718516 12.6117453 +Pt 5.66217663 1.64362277 12.61772781 +Pt 1.41580731 4.09461002 12.58909106 +Pt 4.25065302 4.10267267 12.60588512 +Pt 7.07516342 4.10024783 12.60879896 +Pt 2.81098417 6.56587606 12.63321223 +Pt 5.66249315 6.51761169 12.61728191 +Pt 8.51335237 6.56457392 12.63132782 +Pt 0.03310991 0.01056297 14.9243345 +Pt 2.80364824 0.01049098 14.92130676 +Pt 5.67072562 0.02185312 15.06994001 +Pt 1.41541425 2.47701615 14.92909333 +Pt 4.15774909 2.4483418 14.96564608 +Pt 7.16646271 2.44500438 14.98588036 +Pt 2.8083578 4.93675766 14.90786923 +Pt 5.66384583 4.97829455 15.08941461 +Pt 8.51874285 4.93791773 14.9072465 +N 5.65740097 3.20210585 15.99794493 +C 5.46634683 2.55632218 18.27978295 +H 6.52071965 2.46881818 18.49323545 +H 5.07377279 3.54966535 18.13469607 +H 4.79487549 1.84219455 18.72885292 +N 5.66116655 0.39237295 17.07258274 +H 4.89628475 -0.11246772 17.52163296 +H 6.53299734 0.07786783 17.50090503 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 786, +label = "CCC=[Pt] + C$[Pt] <=> C#[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65167e-13,'m^2/(molecule*s)'), n=1.74385, Ea=(114.328,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04449, dn = +|- 0.00560802, dEa = +|- 0.0353192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {3,S} {11,S} {12,D} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,T} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -8.867e-05 1.65757064 12.63949126 +Pt 2.83797251 1.64178587 12.59122555 +Pt 5.68442183 1.65123832 12.65266632 +Pt 1.43863302 4.10419209 12.62907327 +Pt 4.23768457 4.10279095 12.62734922 +Pt 7.08720548 4.0574438 12.62407788 +Pt 2.83393242 6.5388528 12.58863198 +Pt 5.67222365 6.54356452 12.58814835 +Pt 8.50127974 6.54516906 12.60078681 +Pt 0.05763178 0.01990942 14.92522158 +Pt 2.84067283 0.02034878 14.93131956 +Pt 5.62115821 0.01694253 14.97546145 +Pt 1.45237294 2.48175238 14.93882861 +Pt 4.22795516 2.47809061 14.92949972 +Pt 7.08659101 2.51588235 15.18272741 +Pt 2.84249292 4.90880646 15.12427914 +Pt 5.69823357 4.91680096 14.91003901 +Pt 8.47602335 4.90787589 14.91701541 +C 7.56915252 1.27533861 17.89650387 +C 7.23143165 1.17078365 19.37587288 +C 6.86729317 2.20007909 17.0893128 +H 8.62621484 1.13488579 17.66076185 +H 7.22216528 0.16139045 17.27000789 +H 6.1567631 1.26687428 19.54468689 +H 7.73988919 1.95013473 19.9500536 +H 7.55263732 0.2044824 19.77142412 +H 5.97543485 2.66220418 17.51887271 +C 11.34738878 6.65092112 16.07365715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 787, +label = "CC(O)=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36707e-07,'m^2/(molecule*s)'), n=-0.581625, Ea=(22.1923,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01011, dn = +|- 0.00129659, dEa = +|- 0.00816589 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06235179 1.64366828 12.63917433 +Pt 2.80723013 1.62486859 12.60382279 +Pt 5.64677527 1.64744622 12.63725897 +Pt 1.38258221 4.0931198 12.5571152 +Pt 4.23766434 4.0943465 12.62611265 +Pt 7.02464131 4.07086286 12.66451933 +Pt 2.80323433 6.55442465 12.60590391 +Pt 5.63516305 6.55077402 12.59569329 +Pt 8.45008914 6.55046153 12.60838528 +Pt -0.10436251 0.02444475 14.99138701 +Pt 2.78913376 0.01902351 15.05421157 +Pt 5.58563681 0.00398105 14.91757997 +Pt 1.3571738 2.49265454 14.88231103 +Pt 4.16044041 2.44320341 14.91759537 +Pt 7.00543579 2.45655248 15.20136449 +Pt 2.72572146 4.89789347 14.90386457 +Pt 5.57510427 4.88688219 15.01934553 +Pt 8.46810847 4.90919105 14.90159305 +O 8.00301217 3.39861848 17.65579176 +C 6.17429452 1.91453787 18.10068564 +C 7.15290153 2.66429273 17.21226627 +H 5.82090679 0.99636928 17.63734812 +H 6.66536198 1.70748269 19.05532425 +H 5.31397218 2.57098152 18.26920019 +H 5.52631633 5.29879391 16.62613046 +O 5.0542949 6.33602698 18.58447779 +C 5.35054783 7.10752546 17.68720541 +C 5.56801067 6.68503186 16.26561399 +H 5.45117013 8.19641585 17.84374167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 788, +label = "CCC=[Pt] + C=C=C[Pt] <=> CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44472e-20,'m^2/(molecule*s)'), n=2.5045, Ea=(79.8366,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02746, dn = +|- 0.00349079, dEa = +|- 0.0219849 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07628481 1.61552555 12.75062564 +Pt 2.81787633 1.681698 12.64381037 +Pt 5.63690694 1.65590981 12.62228485 +Pt 1.42786862 4.09179384 12.64896261 +Pt 4.21970903 4.09525266 12.6271772 +Pt 7.07885695 4.0583564 12.58966382 +Pt 2.82027642 6.53957597 12.62714553 +Pt 5.62687411 6.60268686 12.56049563 +Pt 8.45806185 6.53612372 12.5704197 +Pt -0.12095533 0.04454074 15.17296011 +Pt 2.77517891 0.05990557 14.90058553 +Pt 5.56398544 -0.01785206 14.84757949 +Pt 1.29482422 2.44303783 14.99441832 +Pt 4.15763887 2.41876664 15.07715843 +Pt 6.9245176 2.49984675 15.25279965 +Pt 2.70545409 4.84473857 15.06214738 +Pt 5.73714626 5.02088353 14.76899605 +Pt 8.44178584 4.8986965 14.91074736 +C 5.40691443 1.92123807 17.94143246 +C 6.31915825 2.55947601 19.00131181 +C 5.41800852 2.64788308 16.61695964 +H 5.71025066 0.88481437 17.76043372 +H 4.37076144 1.89142145 18.30472604 +H 5.96375471 3.55702147 19.27304006 +H 7.34388767 2.64542932 18.63253507 +H 6.32563312 1.94966902 19.90708264 +H 5.24060637 3.92079972 16.94013568 +C 2.78345557 5.39819312 17.17881711 +C 3.99207248 5.89337242 16.62299168 +C 5.28049114 5.28600936 16.71971924 +H 2.83525966 4.53177071 17.83640446 +H 1.94332415 6.05747208 17.35383655 +H 6.03525991 5.61720261 17.43086022 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 789, +label = "ON[Pt] + O[Pt] <=> ON=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.56511e-20,'m^2/(molecule*s)'), n=2.43486, Ea=(-31.4754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02056, dn = +|- 0.00262238, dEa = +|- 0.0165157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01960684 1.63404761 12.65383577 +Pt 2.82049831 1.61478176 12.54972305 +Pt 5.68855654 1.63485142 12.59064217 +Pt 1.42683805 4.09023843 12.60677304 +Pt 4.27225995 4.08355777 12.59194204 +Pt 7.10598809 4.08430893 12.61850532 +Pt 2.85068823 6.53543525 12.59625377 +Pt 5.6658921 6.48991637 12.66549278 +Pt 8.51194049 6.52994014 12.60351022 +Pt 0.03784702 0.00430576 14.95674137 +Pt 2.8617267 0.01678349 14.9188234 +Pt 5.7254107 0.02873735 14.9105269 +Pt 1.46455408 2.42690781 14.91380774 +Pt 4.21047092 2.39933136 14.84199742 +Pt 7.12670268 2.45839753 15.03820546 +Pt 2.91534222 4.90236486 14.90865983 +Pt 5.71199484 4.91811225 15.03499216 +Pt 8.6529896 4.95735575 14.94483944 +O 5.45962397 3.17668253 17.44814618 +N 6.4201618 3.70200849 16.53393013 +H 7.39639095 4.26732819 17.03065532 +H 5.99664005 2.76696396 18.15322442 +O 8.50680454 4.84711572 17.10584931 +H 8.38353136 5.75758848 17.41706092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 790, +label = "O=C=C[Pt] + O=C[Pt] <=> O=C=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99084e-13,'m^2/(molecule*s)'), n=1.48466, Ea=(97.973,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01259, dn = +|- 0.00161248, dEa = +|- 0.0101554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01161943 1.64409188 12.61392461 +Pt 2.83338264 1.6336958 12.58082461 +Pt 5.69299528 1.64998255 12.63875748 +Pt 1.40629559 4.08786761 12.60235534 +Pt 4.26682185 4.09679764 12.61365671 +Pt 7.07444023 4.10290536 12.64040341 +Pt 2.83131039 6.53988287 12.5897127 +Pt 5.66598831 6.52023508 12.62277008 +Pt 8.49842074 6.52732673 12.61648229 +Pt -0.00351156 0.00245169 14.9062976 +Pt 2.8448349 0.01439785 14.92353273 +Pt 5.65450684 -0.01065245 14.92777313 +Pt 1.45416435 2.42850213 14.93229907 +Pt 4.23697791 2.43530259 14.91056143 +Pt 7.08693629 2.4324545 15.02929593 +Pt 2.82406374 4.90856728 14.89358391 +Pt 5.60992386 4.9471447 15.08669019 +Pt 8.51863074 4.92337747 15.03824818 +O 9.05140454 4.69741778 17.87534374 +C 7.6952268 2.94858976 16.85042788 +C 8.52421906 4.14628822 16.93986638 +H 7.76671722 2.21001897 17.65270809 +O 5.04077839 5.36049867 17.9560305 +C 5.6004313 4.79284569 17.08068658 +H 6.40625508 3.89724981 17.273867 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 791, +label = "CCC[Pt] + N#[Pt] <=> CCC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31652e-12,'m^2/(molecule*s)'), n=0.731141, Ea=(181.866,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03485, dn = +|- 0.00441326, dEa = +|- 0.0277946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,T} +13 *2 X u0 p0 c0 {12,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01382619 1.62530579 12.62195042 +Pt 2.83877984 1.64275451 12.57922049 +Pt 5.67340271 1.64602992 12.58508465 +Pt 1.44476046 4.09425783 12.61197126 +Pt 4.26761896 4.11218864 12.64454372 +Pt 7.06258759 4.10538612 12.63036053 +Pt 2.84577602 6.54304134 12.61173661 +Pt 5.65972859 6.52529303 12.64888868 +Pt 8.50090396 6.54387611 12.5790345 +Pt 0.01131749 0.1463849 15.00097525 +Pt 2.8675796 0.03741638 14.89330424 +Pt 5.64870665 0.03115621 14.89567615 +Pt 1.43094432 2.46308032 14.94165263 +Pt 4.25473151 2.43941112 14.90084525 +Pt 7.1030137 2.45928112 14.92891015 +Pt 2.73059106 4.84838011 14.98936457 +Pt 5.81215312 4.84542277 15.17707036 +Pt 8.5224184 4.9071834 14.89788877 +C 6.77995997 5.60367116 18.0474392 +C 6.39453009 5.62853215 19.53522652 +C 5.84251974 4.78953088 17.21981605 +H 6.84873032 6.62476701 17.64812427 +H 7.79392407 5.18681341 17.92803429 +H 5.41428623 6.08995272 19.67575708 +H 7.12594146 6.20442646 20.1058087 +H 6.358532 4.61894642 19.95051599 +H 5.46371637 3.85157484 17.63277376 +H 4.54997418 5.53758336 17.09539426 +N 4.12274746 5.8079488 16.03132165 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 792, +label = "C=C=C[Pt] + NN[Pt] <=> C=C=C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83916e-19,'m^2/(molecule*s)'), n=2.23526, Ea=(52.6559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04602, dn = +|- 0.00579643, dEa = +|- 0.0365058 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0216777 1.6489478 12.59504915 +Pt 2.85557735 1.65156108 12.60298858 +Pt 5.64938357 1.67816867 12.62924635 +Pt 1.40285184 4.10262393 12.58727171 +Pt 4.26194099 4.09700296 12.61225853 +Pt 7.07652504 4.10960783 12.65862147 +Pt 2.82479264 6.5745607 12.56278741 +Pt 5.65459332 6.50037495 12.67288864 +Pt 8.48806958 6.53573284 12.61627187 +Pt -0.01429841 0.05864114 14.94159969 +Pt 2.79540563 0.05031663 14.9197614 +Pt 5.6769667 0.06791886 14.89859657 +Pt 1.38633898 2.47130779 14.87442142 +Pt 4.11627107 2.44440868 15.05159813 +Pt 7.13574632 2.46227062 14.98473584 +Pt 2.82389712 4.99395891 14.82568365 +Pt 5.62033433 5.013979 15.15751197 +Pt 8.57769423 5.02784798 14.9970944 +C 3.99897042 2.97281272 17.16710366 +C 5.16677434 3.56650737 16.64371452 +C 6.51794624 3.47323171 16.60858894 +H 4.12640247 2.12695358 17.83928351 +H 3.11790927 3.57456696 17.34318133 +H 7.57275317 4.16616914 17.17709147 +N 8.55400084 6.06737541 17.90108016 +N 8.60286205 4.8964819 17.11349698 +H 9.37772677 6.64448269 17.71708474 +H 7.73578961 6.59930474 17.60476823 +H 9.43105609 4.37570628 17.39885182 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 793, +label = "O=CO[Pt] + C#[Pt] <=> O=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.67686e-13,'m^2/(molecule*s)'), n=1.75782, Ea=(166.05,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05767, dn = +|- 0.00722365, dEa = +|- 0.0454943 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *4 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00563218 1.63875155 12.61901617 +Pt 2.86589889 1.62572972 12.60134214 +Pt 5.68269971 1.63710098 12.65011267 +Pt 1.43994528 4.07841915 12.58572891 +Pt 4.27863647 4.06978743 12.60336077 +Pt 7.10800267 4.06428919 12.61158347 +Pt 2.84451168 6.53608964 12.60521886 +Pt 5.67297857 6.54632093 12.61734553 +Pt 8.53726576 6.54148396 12.62190622 +Pt 0.14068074 -0.07735582 14.94819983 +Pt 2.90824294 -0.03326513 14.93465139 +Pt 5.69230071 -0.05080517 15.04015463 +Pt 1.49760002 2.4394887 14.90472812 +Pt 4.25048734 2.45529284 15.02185124 +Pt 7.16562885 2.45665688 15.06651637 +Pt 2.88380533 4.86269415 14.90207123 +Pt 5.7349165 4.87105346 14.91597461 +Pt 8.55805333 4.88174027 14.92191774 +O 6.81343376 2.69948911 17.66517982 +O 6.01684166 0.71696481 18.52782609 +C 6.5268702 1.48551052 17.74206435 +H 4.12808355 2.53412754 16.57145682 +C 7.04220731 0.79168428 16.26772403 +H 7.95287733 0.24685354 16.72826524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 794, +label = "C=C=C=[Pt] + ON=[Pt] <=> ON=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.661e-07,'m^2/(molecule*s)'), n=1.0372, Ea=(236.24,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02677, dn = +|- 0.00340382, dEa = +|- 0.0214371 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {9,S} +3 *2 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01871182 1.63157268 12.66072221 +Pt 2.83236138 1.63317194 12.5768304 +Pt 5.67635593 1.6387534 12.61765055 +Pt 1.41992678 4.09280445 12.57686353 +Pt 4.25026484 4.08689675 12.59112468 +Pt 7.07991668 4.06189991 12.62297315 +Pt 2.85618762 6.55064816 12.644452 +Pt 5.63620701 6.55755082 12.64114325 +Pt 8.49206173 6.533302 12.56628382 +Pt 0.01871564 -0.06199343 15.13331295 +Pt 2.87010061 -0.00539983 14.90909396 +Pt 5.63232734 -0.03126287 14.89844531 +Pt 1.45856229 2.46213988 14.88221754 +Pt 4.23069885 2.44276321 14.90706233 +Pt 7.08116276 2.47138356 15.05257092 +Pt 2.82630851 4.87047773 14.92075671 +Pt 5.67084288 4.90204649 14.90769953 +Pt 8.51724857 4.9197763 14.9113892 +C 6.78154259 2.53694385 19.51479148 +C 6.93787784 2.45012072 18.19562229 +C 7.0597905 2.35384375 16.93854136 +H 7.45717314 3.12612132 20.12740193 +H 5.95784108 2.04390987 20.02362771 +O -0.5414914 -0.65423787 17.81108971 +N -0.00076647 0.30359145 17.01110374 +H -0.65966096 -0.20552426 18.67652633 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 795, +label = "CC=[Pt] + C=C=C=[Pt] <=> CC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69242e-13,'m^2/(molecule*s)'), n=1.42375, Ea=(161.657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01162, dn = +|- 0.00148852, dEa = +|- 0.00937467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03977487 1.65466511 12.66122923 +Pt 2.79591188 1.60342362 12.61697217 +Pt 5.67011973 1.65186601 12.60661925 +Pt 1.39935746 4.10779623 12.61793649 +Pt 4.26008944 4.11665868 12.61283281 +Pt 7.07382042 4.09384481 12.61960345 +Pt 2.82718464 6.55197972 12.58621993 +Pt 5.65468191 6.52335815 12.66637033 +Pt 8.47698069 6.55994035 12.60847223 +Pt -0.01427557 0.00905319 14.93048259 +Pt 2.81075619 0.14366399 15.08181657 +Pt 5.67561336 0.0208453 14.89844247 +Pt 1.41180087 2.49008341 14.96366212 +Pt 4.18961417 2.46602399 14.8566547 +Pt 7.10722939 2.42525996 15.12111404 +Pt 2.84343461 4.93323075 14.9200976 +Pt 5.63397244 4.87851451 15.11832194 +Pt 8.60181875 4.91134708 14.93510778 +C 5.4993344 3.13191295 17.83587053 +C 6.21925268 3.47305701 16.55502286 +H 5.22554834 4.04211689 18.37888841 +H 4.58670772 2.57028576 17.62192753 +H 6.14410922 2.5148994 18.47085927 +H 7.19676223 4.28281623 17.01997655 +C 7.07208793 7.14190309 18.2070466 +C 7.12818548 6.66515369 16.9591778 +C 7.26756977 5.39974585 16.33296378 +H 6.92407422 8.19479685 18.40861507 +H 7.16835952 6.47370186 19.05858411 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 796, +label = "O[Pt] + N#[Pt] <=> O=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68094e-13,'m^2/(molecule*s)'), n=1.2346, Ea=(120.091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05041, dn = +|- 0.0063357, dEa = +|- 0.039902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {5,T} +5 *2 X u0 p0 c0 {4,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 O u0 p2 c0 {5,D} +5 *5 X u0 p0 c0 {4,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0326311 1.66665917 12.66499853 +Pt 2.81452469 1.59591475 12.61483294 +Pt 5.67686375 1.65422524 12.60037185 +Pt 1.41973224 4.08881953 12.60126708 +Pt 4.25265707 4.09502018 12.58589153 +Pt 7.0885707 4.09414805 12.60064939 +Pt 2.83336196 6.55256115 12.5802596 +Pt 5.66445163 6.52828491 12.64807576 +Pt 8.49029758 6.55550036 12.61011645 +Pt 0.0126471 0.04492429 14.9183563 +Pt 2.88535871 0.1192417 15.14599893 +Pt 5.72944438 0.05850078 14.89989914 +Pt 1.48007424 2.4699182 14.95398435 +Pt 4.21167255 2.44020648 14.86662644 +Pt 7.20870727 2.47864864 15.06747352 +Pt 2.85800556 4.93927564 14.89772801 +Pt 5.59412545 4.93481664 14.93511949 +Pt 8.65194611 4.91376661 14.92993504 +O 6.2250485 3.56967414 16.51098456 +H 6.87952831 4.73202091 16.73424513 +N 7.18028962 5.66975256 16.0228812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 797, +label = "CCO[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22826e-13,'m^2/(molecule*s)'), n=1.70203, Ea=(47.0193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02947, dn = +|- 0.00374243, dEa = +|- 0.0235698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01292093 1.62288042 12.62197838 +Pt 2.81632615 1.62638315 12.59917393 +Pt 5.66809255 1.63367217 12.62646501 +Pt 1.41232853 4.05824825 12.62097719 +Pt 4.23304526 4.07616117 12.59055453 +Pt 7.07014994 4.05496874 12.62357946 +Pt 2.83850281 6.52907725 12.62249808 +Pt 5.64761003 6.52713377 12.59846324 +Pt 8.47697794 6.53153407 12.58641996 +Pt -0.0091714 -0.06155322 15.01151438 +Pt 2.85920692 -0.06018757 14.92557674 +Pt 5.6413065 -0.04607028 14.91605134 +Pt 1.41921801 2.45501445 15.00949941 +Pt 4.21030198 2.43042227 14.91025422 +Pt 6.99627963 2.46359186 14.99915033 +Pt 2.81190288 4.88078922 14.94118786 +Pt 5.62899952 4.88254889 14.90591522 +Pt 8.49189032 4.8929013 14.91790037 +O 7.28009769 2.12554923 17.07082711 +C 7.25416426 3.18776445 18.04423905 +C 5.83816983 3.54949061 18.46668355 +H 7.81653036 2.79781658 18.90245678 +H 7.7928587 4.06533287 17.66114307 +H 5.28606194 4.02389561 17.64981253 +H 5.28316676 2.66348242 18.7816552 +H 5.88151161 4.25447309 19.30240611 +O 2.79964837 1.22513025 18.04803206 +C 1.95650568 0.52994154 17.48985583 +C 1.05422708 1.01388323 16.40532797 +H 1.71063563 -0.48865061 17.85533761 +H 0.01054763 1.52997485 16.92517235 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 798, +label = "[Pt]C=CC=[Pt] + ON[Pt] <=> [Pt]C=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49583e-13,'m^2/(molecule*s)'), n=1.50725, Ea=(69.9852,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00904, dn = +|- 0.0011597, dEa = +|- 0.00730374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01790272 1.64339879 12.61155808 +Pt 2.82255121 1.63062108 12.59613276 +Pt 5.66782842 1.64312642 12.61588069 +Pt 1.38606919 4.1182739 12.62644687 +Pt 4.26361374 4.12002584 12.62355058 +Pt 7.07215746 4.08100883 12.64847182 +Pt 2.82335896 6.54154606 12.57778542 +Pt 5.67158647 6.53381911 12.62013202 +Pt 8.46840255 6.53329914 12.62818141 +Pt -0.00388417 -0.04855765 14.88991514 +Pt 2.80568568 0.18393234 14.96304534 +Pt 5.63057397 -0.04538145 14.89906698 +Pt 1.38404324 2.51917987 14.90710466 +Pt 4.23889646 2.51674966 14.89668416 +Pt 7.06644717 2.28739819 15.06393811 +Pt 2.81207364 4.91583878 14.93646917 +Pt 5.66365505 4.88179764 15.08273328 +Pt 8.44848656 4.88681985 15.09477436 +C 7.06289394 3.69859843 17.52720803 +C 7.03926095 4.78920634 16.58878925 +C 7.08889567 2.42875448 17.03979744 +H 7.06795508 3.91313003 18.59679552 +H 7.12574524 1.54764877 17.67642218 +H 7.05206866 6.09269727 17.06741678 +O 3.824132 0.58308648 17.81949497 +N 2.79178625 -0.02235956 17.05750836 +H 1.9377471 0.32524596 17.50395625 +H 4.6184645 0.44437427 17.25786446 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 799, +label = "NN=[Pt] + C$[Pt] <=> N#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51974e-06,'m^2/(molecule*s)'), n=0.0026208, Ea=(190.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01135, dn = +|- 0.00145408, dEa = +|- 0.00915777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,T} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01138952 1.62772564 12.61761531 +Pt 2.85914726 1.61172661 12.60835717 +Pt 5.69960604 1.63889022 12.63857111 +Pt 1.42257825 4.09067206 12.59515161 +Pt 4.26137451 4.08083266 12.5929449 +Pt 7.10011143 4.03806368 12.66442582 +Pt 2.83721993 6.53708111 12.5947986 +Pt 5.70011019 6.52178301 12.60859807 +Pt 8.47066399 6.54758926 12.62816715 +Pt -0.00662905 -0.1253958 14.91490778 +Pt 2.88115897 -0.01071425 15.24025406 +Pt 5.65262386 -0.02583757 14.91719589 +Pt 1.49503412 2.53469786 14.9116589 +Pt 4.31655382 2.45589093 14.91663769 +Pt 7.17131291 2.48100517 15.15751866 +Pt 2.85944956 4.88909519 14.91482129 +Pt 5.7081293 4.85303615 14.92695505 +Pt 8.5252627 4.9493169 14.94780048 +N 8.74757333 1.54170839 17.39612747 +N 7.41832222 1.69279307 16.93476977 +H 8.75977197 0.87939765 18.17647487 +H 9.21762863 2.41679479 17.64647931 +C 1.25967524 0.91850517 15.99307838 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 800, +label = "C=CC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.25303e-11,'m^2/(molecule*s)'), n=1.86126, Ea=(219.761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04093, dn = +|- 0.00516838, dEa = +|- 0.0325503 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01854044 1.6303147 12.65188987 +Pt 2.86409255 1.60198011 12.70265373 +Pt 5.66672146 1.6342473 12.64398508 +Pt 1.42436403 4.06344207 12.56153366 +Pt 4.24963418 4.05401375 12.61374309 +Pt 7.07589017 4.07547742 12.59720422 +Pt 2.84062456 6.54756589 12.61343528 +Pt 5.66116119 6.55655057 12.60982845 +Pt 8.48365175 6.54689441 12.61680617 +Pt -0.06425026 0.06094054 15.04818533 +Pt 2.86541533 -0.05998099 15.17130584 +Pt 5.65407072 -0.04286583 14.94112764 +Pt 1.438544 2.45239629 14.93664118 +Pt 4.23176325 2.4035247 15.1397329 +Pt 7.11231672 2.47041973 15.07216232 +Pt 2.79430238 4.88475681 14.89232268 +Pt 5.60140257 4.95561629 14.89168754 +Pt 8.55800907 4.87932232 14.87417902 +C 5.86357071 3.78274851 17.54804178 +C 5.58845452 3.36678077 18.78400439 +C 5.7167046 3.35810164 16.22049404 +H 6.28240037 5.16122018 17.34568649 +H 5.86091253 3.95631768 19.65263915 +H 5.07466306 2.4250229 18.96448184 +C 4.35820423 7.3319042 18.1257616 +C 4.85787278 6.95753939 16.93709059 +C 6.00960373 6.21219933 16.55513648 +H 3.46829497 7.9415746 18.21143407 +H 4.85662003 7.03038719 19.04344024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 801, +label = "CO[Pt] + vacantX <=> OC[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51273e-14,'m^2/(molecule*s)'), n=1.90553, Ea=(194.17,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07675, dn = +|- 0.00952692, dEa = +|- 0.0600003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *3 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *5 X u0 p0 c0 {1,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00773001 1.65981103 12.61939252 +Pt 2.83709731 1.65772913 12.61667865 +Pt 5.65618794 1.65962855 12.61622258 +Pt 1.41680303 4.10136829 12.60099412 +Pt 4.24610549 4.09245968 12.61574429 +Pt 7.08076205 4.09336539 12.61320692 +Pt 2.83621267 6.55630069 12.58632651 +Pt 5.66277956 6.56162912 12.57747749 +Pt 8.49031074 6.55454198 12.58660196 +Pt 0.00314764 0.03784114 14.92090187 +Pt 2.83497214 0.03950555 14.92260623 +Pt 5.66540056 -0.00021005 14.89387557 +Pt 1.42445976 2.48532619 14.9373036 +Pt 4.26798097 2.49452828 15.02774577 +Pt 7.06347764 2.48919337 14.99453984 +Pt 2.83101233 4.94041155 14.92163514 +Pt 5.66783011 4.98240305 14.89352471 +Pt 8.50046922 4.93681515 14.92017806 +O 6.41475415 2.5167771 17.15600883 +C 5.00075235 2.55162565 17.27263715 +H 4.51234424 3.52011571 17.39364344 +H 4.46343763 1.61289257 17.42269365 +H 5.76775102 2.5408967 18.28863996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 802, +label = "[Pt]N=C + N[Pt] <=> NN=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14799e-06,'m^2/(molecule*s)'), n=0.180728, Ea=(111.7,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02471, dn = +|- 0.0031444, dEa = +|- 0.0198033 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00858249 1.67077907 12.65131803 +Pt 2.8315602 1.64271936 12.56481262 +Pt 5.68783861 1.65335949 12.59952793 +Pt 1.44406173 4.10085867 12.58215393 +Pt 4.27807392 4.11385991 12.61024977 +Pt 7.08891028 4.09453422 12.6454047 +Pt 2.85862962 6.55888537 12.5951214 +Pt 5.68530218 6.52262129 12.6524432 +Pt 8.51291096 6.5591041 12.57858408 +Pt 0.07097935 0.05725061 14.93733299 +Pt 2.92235592 0.08395336 14.9315248 +Pt 5.72450116 0.03621068 14.91514708 +Pt 1.52496857 2.50849373 14.94054277 +Pt 4.27617169 2.48472874 14.86010279 +Pt 7.20873282 2.47159103 14.99910279 +Pt 2.88455679 4.96210616 14.9232856 +Pt 5.72744867 5.03254733 15.04065629 +Pt 8.60868771 4.97955272 14.88385263 +N 6.01647002 4.61010724 16.96882511 +C 6.21086376 5.30413165 18.0141208 +H 6.0051449 6.37610159 18.00158563 +H 6.57482575 4.84893097 18.93428429 +N 6.89597364 2.78947176 16.96940868 +H 6.19881758 2.20429825 17.42639824 +H 7.71992668 2.91468585 17.55560451 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 803, +label = "CCC[Pt] + C=CC=[Pt] <=> CCC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79409e-17,'m^2/(molecule*s)'), n=1.54462, Ea=(92.8895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01268, dn = +|- 0.00162336, dEa = +|- 0.0102239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *3 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00119365 1.62982929 12.63533309 +Pt 2.8325436 1.65989612 12.58225901 +Pt 5.66152508 1.65817501 12.59409018 +Pt 1.41547566 4.10473849 12.57110206 +Pt 4.26465235 4.11973727 12.63842407 +Pt 7.05269844 4.12443144 12.63496617 +Pt 2.84970731 6.56901121 12.63536249 +Pt 5.64703694 6.54833343 12.66251379 +Pt 8.49715483 6.55774191 12.57723308 +Pt -0.00504582 0.05591947 15.12420688 +Pt 2.85315512 0.05720047 14.88516023 +Pt 5.64636466 0.04567116 14.9103856 +Pt 1.42347638 2.51122817 14.91388705 +Pt 4.2409508 2.48827563 14.92575453 +Pt 7.07355852 2.50383052 14.91187939 +Pt 2.80361336 4.92863173 14.91057548 +Pt 5.6639995 4.96001757 15.16459476 +Pt 8.51370506 4.94548635 14.90237062 +C 6.78404553 5.30738749 18.02038779 +C 6.46350371 5.38274777 19.52024389 +C 5.56441383 5.09069031 17.15575801 +H 7.32048439 6.20279358 17.68852672 +H 7.46706284 4.46895614 17.82266015 +H 6.03644883 4.44233371 19.88029551 +H 5.74982038 6.18160092 19.73800013 +H 7.3729414 5.58048681 20.0927129 +H 4.80529214 4.42935384 17.59119657 +H 4.89016185 6.19973543 17.27183483 +C -1.0626955 0.08880924 17.97264797 +C -1.20092466 0.99215536 18.96041478 +C 0.12908194 0.04100538 17.12709117 +H -1.87288087 -0.59718641 17.74123454 +H -2.11899931 1.06308704 19.53174468 +H -0.41596446 1.70563917 19.19166769 +H 0.97017049 0.63142932 17.50207219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 804, +label = "CCC[Pt] + OC[Pt] <=> OC=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30745e-14,'m^2/(molecule*s)'), n=0.52027, Ea=(159.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02162, dn = +|- 0.00275636, dEa = +|- 0.0173595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {17,S} +14 H u0 p0 c0 {13,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,S} {16,S} +14 *4 C u0 p0 c0 {13,S} {15,S} {17,D} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {14,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00707677 1.61563193 12.63745127 +Pt 2.82248665 1.63669858 12.5925046 +Pt 5.6566618 1.63788869 12.60164725 +Pt 1.4067471 4.09085321 12.58147163 +Pt 4.24080459 4.09215042 12.60448767 +Pt 7.06889783 4.09107374 12.60140767 +Pt 2.83939358 6.55314271 12.6355144 +Pt 5.64594962 6.54475888 12.63447104 +Pt 8.48920229 6.54175392 12.58958692 +Pt -0.02030992 0.01244129 15.1256056 +Pt 2.83058021 0.0085807 14.91777244 +Pt 5.63621469 0.00725166 14.92903856 +Pt 1.4057636 2.47493904 14.91766937 +Pt 4.22622338 2.45353163 14.92310145 +Pt 7.05700026 2.47134066 14.92997107 +Pt 2.79733378 4.90231579 14.91639537 +Pt 5.64510611 4.90040427 14.95392832 +Pt 8.48030681 4.91262341 14.92558567 +C 6.65368104 5.2281462 18.63703013 +C 7.05429356 4.17800619 19.71348752 +C 5.43789544 4.74552684 17.93899792 +H 6.47780486 6.19125963 19.12512841 +H 7.48144234 5.34415777 17.93153954 +H 6.24229668 4.01222403 20.42442979 +H 7.92213163 4.54901871 20.26397737 +H 7.32010019 3.22512379 19.25094953 +H 5.5417602 3.90399329 17.26133698 +H 4.4877851 4.76323623 18.46772104 +O 0.64902321 0.88765516 17.88176212 +C 0.04193312 -0.12998727 17.17171368 +H -0.9438232 -0.30490156 17.6104977 +H 0.63920388 -1.13682865 17.24577174 +H 1.45633034 1.16317955 17.40754079 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 805, +label = "CN[Pt] + N=[Pt] <=> N[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.37221e-08,'m^2/(molecule*s)'), n=0.703987, Ea=(184.655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02537, dn = +|- 0.00322725, dEa = +|- 0.0203251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00790946 1.64735023 12.65098166 +Pt 2.8153171 1.62069658 12.54948322 +Pt 5.69235677 1.6302299 12.62288833 +Pt 1.44905222 4.0919328 12.57421873 +Pt 4.2736107 4.11089155 12.58323583 +Pt 7.10227559 4.10160977 12.59261033 +Pt 2.8229686 6.56980538 12.66278627 +Pt 5.67452868 6.49619919 12.65856487 +Pt 8.52347077 6.56991306 12.60369106 +Pt 0.11298223 0.02280832 14.94966163 +Pt 2.89000229 0.04315139 14.92387176 +Pt 5.77372134 0.09429817 15.09938668 +Pt 1.48872757 2.493422 14.9272066 +Pt 4.21249716 2.47701179 14.79509926 +Pt 7.201363 2.51932263 14.97393356 +Pt 2.91467994 4.92871707 14.91812228 +Pt 5.77030167 4.94181452 15.07985329 +Pt 8.63617553 4.98966424 14.85652909 +N 6.43017124 3.60697161 16.66578617 +C 5.60495144 2.93086325 17.60209138 +H 5.87386322 3.15156842 18.63784509 +H 4.53810785 3.05044152 17.40741029 +H 5.75896894 1.70542768 17.44580275 +H 7.25933346 3.9882315 17.11386595 +N 5.71203867 0.32533168 17.02346686 +H 4.75959149 0.07323635 17.3417503 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 806, +label = "[Pt]CCC=[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72484e-14,'m^2/(molecule*s)'), n=1.5824, Ea=(132.316,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02593, dn = +|- 0.00329816, dEa = +|- 0.0207717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *1 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *3 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01643203 1.64213917 12.60869345 +Pt 2.83698886 1.62848986 12.58221042 +Pt 5.68600373 1.61319695 12.65358535 +Pt 1.43654013 4.0858927 12.6269628 +Pt 4.23934764 4.08499438 12.62992771 +Pt 7.08080921 4.05621202 12.60178667 +Pt 2.84095403 6.51288712 12.61921184 +Pt 5.69045835 6.52698857 12.57096135 +Pt 8.53523633 6.54783388 12.63703925 +Pt 0.07665368 -0.02532043 14.84459012 +Pt 2.84829612 -0.01936856 14.92326771 +Pt 5.70948089 -0.01218228 15.06534652 +Pt 1.40704835 2.40259413 14.90275475 +Pt 4.23936392 2.41359029 14.90043173 +Pt 7.06054697 2.49652323 15.14621147 +Pt 2.78351232 4.84805224 15.05320062 +Pt 5.66090857 4.89658071 14.93095892 +Pt 8.44623207 4.87918754 14.89571424 +C 6.18127622 1.22319385 17.76820955 +C 7.01009187 2.42111383 17.25056065 +C 6.55704192 0.06470707 16.88286126 +H 6.46687587 1.0159977 18.81123783 +H 5.11244272 1.44007279 17.73839063 +H 8.05746845 2.32232344 17.54524374 +H 6.61213209 3.36996091 17.61372527 +H 7.65171216 -0.09427453 16.9400037 +O 3.77097921 4.83855828 17.75535072 +N 2.59449686 4.94110607 17.05163888 +H 2.15478147 6.07695985 17.25951388 +H 4.50292791 4.71926614 17.09077069 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 807, +label = "O[Pt] + N=[Pt] <=> O=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31845e-13,'m^2/(molecule*s)'), n=1.18783, Ea=(114.825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05941, dn = +|- 0.00743524, dEa = +|- 0.0468269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {5,S} {6,D} +5 H u0 p0 c0 {4,S} +6 *2 X u0 p0 c0 {4,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00298355 1.626856 12.64233694 +Pt 2.88108661 1.62650772 12.64217317 +Pt 5.68455166 1.59104724 12.60499913 +Pt 1.43697097 4.0448467 12.58050935 +Pt 4.28226524 4.04205747 12.63633875 +Pt 7.08782274 4.04179693 12.63539209 +Pt 2.86039232 6.49078983 12.57137797 +Pt 5.68220717 6.50481974 12.5873287 +Pt 8.50328192 6.49138396 12.57275857 +Pt 0.03109559 -0.08700046 14.90263196 +Pt 2.88358176 -0.0843503 14.90335665 +Pt 5.70229801 -0.20349172 14.86839489 +Pt 1.46010034 2.34341805 14.94174482 +Pt 4.278369 2.27062378 15.04638416 +Pt 7.13966632 2.26451184 15.03592695 +Pt 2.85819254 4.77515798 14.90666486 +Pt 5.70240032 4.92660998 14.9195764 +Pt 8.55257649 4.77379122 14.9049986 +O 5.76145158 4.7782193 16.83606192 +H 5.73783127 3.50932245 16.9173061 +N 5.71738503 2.36741556 16.51853708 +H 5.72138738 1.57006111 17.15796735 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 808, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0011663,'m^2/(molecule*s)'), n=-0.893683, Ea=(82.2617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01493, dn = +|- 0.00190971, dEa = +|- 0.0120273 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0013182 1.65299079 12.57187275 +Pt 2.8306172 1.65018278 12.59723003 +Pt 5.66056424 1.6494301 12.59638874 +Pt 1.42884899 4.11628974 12.63939531 +Pt 4.24564988 4.10590779 12.61788497 +Pt 7.05950997 4.11658191 12.64006965 +Pt 2.83014748 6.53904509 12.61308908 +Pt 5.66249571 6.53929976 12.61343669 +Pt 8.49298283 6.55361161 12.58921823 +Pt -0.00094449 0.07438727 14.90048345 +Pt 2.83989501 0.02000657 14.92198907 +Pt 5.64946689 0.01990969 14.92101523 +Pt 1.39094712 2.44180452 14.93129539 +Pt 4.24368173 2.42054846 14.93422388 +Pt 7.09574454 2.4408817 14.929541 +Pt 2.72141856 4.88363409 15.04766012 +Pt 5.76508729 4.88757571 15.0584666 +Pt 8.48999497 4.9203996 14.92320942 +N 4.23890755 4.86148887 16.2722483 +C 4.22022716 4.94991665 17.72413893 +H 5.19571642 4.66705265 18.12499234 +H 3.9938102 5.98063813 18.01813544 +H 3.44498784 4.29016419 18.12155923 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 809, +label = "NN[Pt] + O=C=C=[Pt] <=> NN=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10069e-11,'m^2/(molecule*s)'), n=0.584687, Ea=(167.022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01413, dn = +|- 0.00180762, dEa = +|- 0.0113844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *3 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03487981 1.63768072 12.64148727 +Pt 2.84478642 1.63899367 12.63410788 +Pt 5.65460045 1.63568633 12.59455729 +Pt 1.39436364 4.08361549 12.62475518 +Pt 4.23761856 4.07834344 12.5862059 +Pt 7.08376504 4.0894327 12.59667849 +Pt 2.82479157 6.53477605 12.57971117 +Pt 5.64951688 6.51476899 12.63998629 +Pt 8.48306962 6.52699379 12.62063943 +Pt -0.0165285 -0.00807453 14.94186223 +Pt 2.79389191 -0.01332416 14.96988984 +Pt 5.679481 0.01320562 14.89148043 +Pt 1.39756408 2.4152561 14.95161708 +Pt 4.1205439 2.37178698 14.96407679 +Pt 7.12416064 2.43767145 14.95300486 +Pt 2.84850249 4.90586624 14.89550738 +Pt 5.65509458 4.94056251 14.92310575 +Pt 8.59508503 4.94774255 15.00544456 +N 5.01323795 2.9039366 16.92673524 +N 6.18304342 3.58200318 16.41977823 +H 4.4290947 3.54471593 17.46581964 +H 5.27779761 2.09132358 17.48632526 +H 7.02629257 4.14551793 17.05711644 +O 9.43025539 6.22789837 18.78673156 +C 8.92532313 5.67243886 17.86939185 +C 8.26985852 4.98960654 16.95515498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 810, +label = "OC=[Pt] + C#[Pt] <=> C=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59589e-13,'m^2/(molecule*s)'), n=1.65187, Ea=(40.0003,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01238, dn = +|- 0.00158559, dEa = +|- 0.00998602 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 O u0 p2 c0 {5,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04593369 1.60077205 12.61156172 +Pt 2.87347399 1.60618345 12.58135619 +Pt 5.70772543 1.6150503 12.62985347 +Pt 1.46520177 4.06725074 12.57824305 +Pt 4.30695808 4.06476893 12.63506321 +Pt 7.11034374 4.06162725 12.64262737 +Pt 2.88209537 6.52410438 12.62906874 +Pt 5.69665492 6.48756784 12.67783716 +Pt 8.5516229 6.52937265 12.61175296 +Pt 0.13015496 -0.07260131 15.09338528 +Pt 2.91859749 -0.03022294 14.92425574 +Pt 5.70139617 -0.06660062 15.05504899 +Pt 1.53860995 2.4214892 14.90690538 +Pt 4.2775818 2.40403671 14.98770271 +Pt 7.20891451 2.40084151 15.01426885 +Pt 2.91165668 4.83758142 14.91538366 +Pt 5.78567685 4.84627826 15.15548905 +Pt 8.61200367 4.86193339 14.89590252 +O 5.27179337 3.39622878 17.59378877 +C 6.00210445 4.2380725 17.00515066 +H 6.81784823 4.66429483 17.60306652 +H 4.58804542 2.82471163 16.64813231 +C 7.14791273 0.74297668 16.1559885 +H 7.10057547 0.78272473 17.24852372 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 811, +label = "O=C[Pt] + ON=[Pt] <=> N#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.43137e-13,'m^2/(molecule*s)'), n=1.40346, Ea=(107.177,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05573, dn = +|- 0.00698674, dEa = +|- 0.0440023 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03903735 1.63713602 12.61825486 +Pt 2.81767778 1.62424077 12.5970249 +Pt 5.6542679 1.63588606 12.62971756 +Pt 1.39856542 4.0818195 12.57993072 +Pt 4.23178348 4.07192821 12.61350521 +Pt 7.05777731 4.05969498 12.6199231 +Pt 2.8057176 6.54318332 12.61308174 +Pt 5.66363192 6.54411132 12.61790637 +Pt 8.47485348 6.53799219 12.59957091 +Pt -0.03083083 -0.01937687 14.92401773 +Pt 2.70945059 -0.06124666 15.03111261 +Pt 5.70361419 -0.07002014 14.97528729 +Pt 1.34913001 2.45769476 14.88621931 +Pt 4.19204343 2.54210706 14.967879 +Pt 7.05024172 2.44789954 15.15764058 +Pt 2.79009804 4.89338879 14.91500983 +Pt 5.6211954 4.89746958 14.92416694 +Pt 8.45564233 4.85798417 14.89454433 +O 7.95469639 1.88840092 17.81800837 +C 7.06669433 2.45561093 17.24367972 +H 6.49594226 3.32581759 17.59331515 +O 5.23753016 1.45183832 17.67133392 +N 4.24595583 0.83306926 15.9091449 +H 5.47506555 0.58932019 18.05794328 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 812, +label = "[Pt]#CCC#[Pt] + CCC[Pt] <=> CCC=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.55231e-12,'m^2/(molecule*s)'), n=0.628679, Ea=(41.0869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01554, dn = +|- 0.00198663, dEa = +|- 0.0125117 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,T} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {13,T} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00991043 1.62004288 12.63439628 +Pt 2.84927076 1.63865491 12.60549038 +Pt 5.66828861 1.65436564 12.644555 +Pt 1.40963091 4.08996263 12.57555324 +Pt 4.24204813 4.08594491 12.62515341 +Pt 7.06053658 4.0871218 12.62257554 +Pt 2.84673632 6.55357942 12.63638768 +Pt 5.62964741 6.52762019 12.66392799 +Pt 8.49221787 6.54284243 12.57286555 +Pt -0.01820261 -0.0256206 15.19331817 +Pt 2.81612299 -0.02338091 14.89996209 +Pt 5.62536457 -0.02931614 14.90799097 +Pt 1.43631049 2.44959856 14.88202452 +Pt 4.1536101 2.39741903 15.06664817 +Pt 7.15188263 2.42761755 15.04034788 +Pt 2.76943456 4.90931183 14.91916095 +Pt 5.6222327 4.93389057 15.06306637 +Pt 8.49729991 4.931263 14.90531959 +C 6.09145653 2.97563134 17.51860979 +C 5.52605726 3.28135531 16.14821811 +C 7.46514094 2.5674937 16.99733196 +H 5.55654914 2.16322446 18.02555536 +H 6.13247708 3.84460884 18.18827671 +C 1.13213876 0.29134199 18.03607697 +C 0.83957019 0.46416236 19.53362227 +C -0.12701144 0.17495041 17.20421115 +H 1.73282148 1.13181103 17.66988561 +H 1.74123978 -0.60730775 17.86680153 +H 0.23781343 1.35893553 19.71489696 +H 1.77270665 0.57187904 20.09199856 +H 0.29956144 -0.39684411 19.93604259 +H -0.9179489 -0.44056657 17.64671342 +H -0.56428711 1.40389191 17.35548369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 813, +label = "OCO[Pt] + OC=[Pt] <=> OC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50721e-14,'m^2/(molecule*s)'), n=0.358571, Ea=(41.2257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01535, dn = +|- 0.00196241, dEa = +|- 0.0123592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00626506 1.63304996 12.64889228 +Pt 2.8353484 1.64123108 12.58214667 +Pt 5.68178918 1.65105026 12.62295774 +Pt 1.41656603 4.09865781 12.5791737 +Pt 4.25051623 4.09871893 12.59237626 +Pt 7.0797201 4.08151382 12.61136499 +Pt 2.85083983 6.55867948 12.6331779 +Pt 5.6450364 6.56688389 12.63155209 +Pt 8.49196741 6.55019126 12.57598336 +Pt 0.00210204 -0.01165976 15.1355433 +Pt 2.84642906 0.0200696 14.92922878 +Pt 5.63365274 0.00564216 14.91202231 +Pt 1.44736333 2.4856847 14.89493357 +Pt 4.23217535 2.47049567 14.90809186 +Pt 7.07150811 2.51729603 14.99803156 +Pt 2.82842041 4.89876169 14.92350698 +Pt 5.66022415 4.93456871 14.91748628 +Pt 8.51222495 4.94781677 14.90832707 +O 6.67214587 2.84759131 19.37600433 +O 7.32090646 2.47779019 17.17477135 +C 6.21554115 2.74714185 18.05223154 +H 5.49334915 1.92557288 18.03598741 +H 5.75221995 3.67202607 17.6897543 +H 7.25167927 3.62050191 19.44363851 +O 8.12402224 -0.93341817 17.82193183 +C 8.19588344 0.08712199 17.02560561 +H 7.75951715 1.40609119 17.33606279 +H 8.20788687 -1.79078091 17.32798112 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 814, +label = "O=C=C[Pt] + O=C[Pt] <=> O=C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00303e-09,'m^2/(molecule*s)'), n=0.226382, Ea=(137.216,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03207, dn = +|- 0.00406733, dEa = +|- 0.025616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *2 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0235441 1.65342848 12.62346901 +Pt 2.81631832 1.64219681 12.569206 +Pt 5.66728633 1.65808522 12.61488433 +Pt 1.40155953 4.10481334 12.61435501 +Pt 4.25903072 4.11062766 12.62801882 +Pt 7.08001401 4.08569318 12.63790241 +Pt 2.82170151 6.55021484 12.59396778 +Pt 5.64905381 6.52388394 12.62368776 +Pt 8.48252114 6.54008626 12.59778143 +Pt -0.02075993 0.01851619 14.91844154 +Pt 2.80525578 0.05133091 14.8984622 +Pt 5.64367993 0.01893626 14.90494597 +Pt 1.3965996 2.47474788 14.91882553 +Pt 4.19635135 2.46302341 14.89836636 +Pt 7.0470391 2.41775652 15.11896563 +Pt 2.81016374 4.91842607 14.92538841 +Pt 5.65766467 4.91013758 15.06609253 +Pt 8.51090837 4.95078478 15.02242006 +O 8.58086613 5.24487684 17.89312114 +C 6.46660459 4.57187045 16.88134717 +C 7.83419616 5.0032676 16.98162972 +H 5.80516459 4.73992822 17.73666545 +O 7.77280471 2.25899177 17.92536135 +C 6.81498983 2.50040361 17.22886292 +H 5.77708843 2.22622262 17.47812247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 815, +label = "O=CC=[Pt] + N[Pt] <=> O=CC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79122e-07,'m^2/(molecule*s)'), n=0.611951, Ea=(90.7202,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02508, dn = +|- 0.00319155, dEa = +|- 0.0201003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01206759 1.65529775 12.5842173 +Pt 2.86362702 1.64851415 12.62423824 +Pt 5.65597516 1.66853635 12.62558874 +Pt 1.4134458 4.10748455 12.60072528 +Pt 4.23629101 4.10511571 12.62613871 +Pt 7.05170488 4.0922589 12.63063874 +Pt 2.82110901 6.548698 12.59413972 +Pt 5.6744154 6.52279946 12.61703932 +Pt 8.48807307 6.55120483 12.57645854 +Pt 0.03825153 0.00700691 14.89040846 +Pt 2.82505204 0.0186331 14.94501821 +Pt 5.61626168 0.05449595 14.89106967 +Pt 1.45594047 2.44839965 14.89128051 +Pt 4.22363842 2.49685122 15.0618983 +Pt 7.21895886 2.3976193 14.94904573 +Pt 2.70323606 5.00385737 14.93540357 +Pt 5.60486947 4.94575315 15.06391138 +Pt 8.43909975 4.95132812 14.89222954 +O 2.82725364 4.91421627 17.16027025 +C 3.81718079 4.19478093 17.46714492 +C 4.85783777 3.75878 16.57358753 +H 3.8857022 3.88015478 18.52057102 +H 5.97492293 3.13611324 17.05308876 +N 7.0824602 2.47734071 17.0275399 +H 7.01511143 1.54898095 17.44307807 +H 7.87102891 2.9659549 17.4505225 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 816, +label = "N[Pt] + C#[Pt] <=> C$[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.68284e-07,'m^2/(molecule*s)'), n=0.49722, Ea=(114.87,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01424, dn = +|- 0.00182146, dEa = +|- 0.0114715 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02008979 1.64276581 12.58602568 +Pt 2.83169712 1.6424208 12.58675008 +Pt 5.67200759 1.64608727 12.59296226 +Pt 1.42534836 4.10750724 12.59389489 +Pt 4.25408373 4.1186152 12.62170722 +Pt 7.09025097 4.12023513 12.62072816 +Pt 2.81916589 6.57826732 12.6346272 +Pt 5.6725704 6.50541988 12.65091993 +Pt 8.52479487 6.57738386 12.63614117 +Pt 0.04014782 0.04253284 14.92704661 +Pt 2.82749552 0.04320335 14.92975931 +Pt 5.68171588 0.11052779 15.21499342 +Pt 1.43579355 2.51042799 14.93260533 +Pt 4.1908242 2.50911267 14.90830408 +Pt 7.1760282 2.51318715 14.90422845 +Pt 2.81369596 4.99503533 14.93122032 +Pt 5.68172189 4.9925591 15.10535132 +Pt 8.54980021 4.99641538 14.93307394 +N 5.69167796 4.36314844 17.10230691 +H 4.87539819 4.73433392 17.58838603 +H 6.52280248 4.7171285 17.57618282 +C 5.68859408 1.92744052 16.08650951 +H 5.68658216 2.87530331 16.95636197 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 817, +label = "O=CC#[Pt] + C$[Pt] <=> C#[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.80504e-14,'m^2/(molecule*s)'), n=1.68481, Ea=(100.514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03571, dn = +|- 0.0045209, dEa = +|- 0.0284725 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +5 *1 C u0 p0 c0 {4,S} {7,T} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01319381 1.62445313 12.61541792 +Pt 2.86168691 1.63991001 12.62128187 +Pt 5.66954348 1.63733334 12.60111877 +Pt 1.4260762 4.09315492 12.57864826 +Pt 4.26382973 4.08880828 12.63103962 +Pt 7.07505398 4.10378854 12.61172862 +Pt 2.8452355 6.55062068 12.62744639 +Pt 5.6347699 6.52635166 12.69457272 +Pt 8.50812789 6.55435206 12.6149779 +Pt 0.06091844 -0.02925858 15.18602351 +Pt 2.81849775 -0.01218264 14.93932776 +Pt 5.59616488 -0.04966379 15.02602758 +Pt 1.46794213 2.46771743 14.89549588 +Pt 4.20011398 2.41078331 15.0456844 +Pt 7.17037014 2.49277251 14.92246224 +Pt 2.81965337 4.88659716 14.90904901 +Pt 5.66601428 4.96002408 15.14972445 +Pt 8.52887285 4.91998273 14.90070383 +O 5.8072321 3.03234906 18.61718802 +C 5.90063706 2.6544559 17.49493189 +C 5.68218176 3.19829416 16.13995715 +H 6.46141832 1.4483719 17.18874165 +C 6.99927219 0.81669544 16.05745667 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 818, +label = "O=CC#[Pt] + O[Pt] <=> C$[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50546e-17,'m^2/(molecule*s)'), n=2.00389, Ea=(92.5556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01311, dn = +|- 0.00167781, dEa = +|- 0.0105668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01529466 1.62575543 12.60410623 +Pt 2.82662695 1.62546593 12.60884151 +Pt 5.6511314 1.62773871 12.61743416 +Pt 1.40039343 4.07373037 12.59781268 +Pt 4.23534089 4.07453133 12.61314496 +Pt 7.0593978 4.07228319 12.61542322 +Pt 2.8184759 6.5305855 12.59566758 +Pt 5.64966696 6.51203481 12.61956283 +Pt 8.47812284 6.52840421 12.5995251 +Pt -0.02766953 -0.03573132 14.9291435 +Pt 2.79596994 -0.03500135 14.93909206 +Pt 5.62874311 -0.06666213 14.92762395 +Pt 1.38483737 2.42029395 14.92946334 +Pt 4.16451652 2.39487838 15.0227085 +Pt 7.08509044 2.3863814 15.0099861 +Pt 2.77276774 4.8930555 14.92005131 +Pt 5.63051223 4.89743841 15.05226418 +Pt 8.48305358 4.88801895 14.92314784 +O 7.14579014 3.29261385 17.85655333 +C 5.88091316 3.04294917 17.75867121 +C 5.62456473 3.21265023 16.12019736 +H 5.17383899 3.73588184 18.24578731 +O 5.52547812 1.69273103 18.08013797 +H 4.55950852 1.63362483 18.19049586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 819, +label = "CC(O)[Pt] + ON=[Pt] <=> CC(O)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.59125e-16,'m^2/(molecule*s)'), n=2.63935, Ea=(96.7605,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01245, dn = +|- 0.0015935, dEa = +|- 0.0100358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02232369 1.62614297 12.65204075 +Pt 2.83471733 1.63565787 12.57968893 +Pt 5.68515075 1.62707238 12.64709655 +Pt 1.39933295 4.07402864 12.57111352 +Pt 4.26418716 4.07734013 12.56807987 +Pt 7.0785091 4.06372273 12.61374667 +Pt 2.83210797 6.53296929 12.600025 +Pt 5.64105669 6.57105943 12.64281398 +Pt 8.5185843 6.56846186 12.6450642 +Pt -0.00310202 -0.06540688 15.04497518 +Pt 2.83351738 0.0016273 14.94916226 +Pt 5.67134921 -0.05869992 15.0450209 +Pt 1.41817441 2.41476549 14.90868597 +Pt 4.25172238 2.41537654 14.90084038 +Pt 7.07747939 2.63461814 15.09301404 +Pt 2.83209981 4.78215213 14.8532354 +Pt 5.65301593 4.93043421 14.90427178 +Pt 8.5079366 4.93038747 14.9087463 +O 8.30127289 2.9594807 17.76879664 +C 5.97475344 3.006828 18.01606513 +C 7.14186033 2.54619661 17.18585793 +H 5.03800942 2.58743712 17.64920073 +H 5.90835605 4.10104243 17.99595443 +H 6.12865915 2.6979595 19.05581512 +H 7.11592349 1.25653479 17.02974458 +H 9.05860776 2.68414262 17.20558943 +O 7.07286751 -0.94477931 17.581079 +N 7.07829554 0.00821923 16.57042843 +H 7.04258578 -1.82329835 17.11858411 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 820, +label = "NN[Pt] + OO[Pt] <=> NN=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.74351e-19,'m^2/(molecule*s)'), n=2.50954, Ea=(-6.99584,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00647, dn = +|- 0.000831327, dEa = +|- 0.00523567 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02789842 1.61750475 12.63874652 +Pt 2.8153216 1.62172259 12.58134764 +Pt 5.66357843 1.64056163 12.65618637 +Pt 1.39278267 4.07783943 12.58125709 +Pt 4.22221396 4.07585519 12.5973537 +Pt 7.05700062 4.04954138 12.63413638 +Pt 2.82138415 6.53476086 12.61873687 +Pt 5.6281364 6.5355042 12.60701991 +Pt 8.46901307 6.52620428 12.56559351 +Pt -0.05441946 -0.06286124 14.99000984 +Pt 2.78735282 -0.01974398 14.91897797 +Pt 5.55582576 -0.0609774 14.90814777 +Pt 1.39039502 2.43950274 14.89832955 +Pt 4.14303136 2.4366332 14.9353541 +Pt 6.94919136 2.45737575 15.03164966 +Pt 2.75822551 4.86251205 14.92269037 +Pt 5.58963431 4.90080119 14.91856281 +Pt 8.44694982 4.90667121 14.91191267 +N 6.42371281 2.83212661 17.87443133 +N 7.13390342 2.24315593 16.96293742 +H 5.82836206 3.61848388 17.62298949 +H 6.44769452 2.48403869 18.82728004 +H 7.71723644 1.21488573 17.22872342 +O 9.52029751 0.156106 17.91432498 +O 8.26101106 0.05787248 17.14463911 +H 10.08445984 0.68045762 17.30563899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 821, +label = "C=C(C)[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.5787e-14,'m^2/(molecule*s)'), n=1.7933, Ea=(116.346,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03596, dn = +|- 0.00455152, dEa = +|- 0.0286653 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02893796 1.63126613 12.64183615 +Pt 2.82364138 1.62997514 12.58147298 +Pt 5.67249068 1.62880546 12.64858752 +Pt 1.40089984 4.08178652 12.58825852 +Pt 4.24218085 4.08272824 12.58457447 +Pt 7.07082947 4.07014287 12.60955267 +Pt 2.81913019 6.54394749 12.61081966 +Pt 5.63757703 6.55996663 12.62508607 +Pt 8.49795199 6.55318958 12.63377155 +Pt -0.0108955 -0.04247089 15.05771791 +Pt 2.81416788 -0.00502063 14.94150659 +Pt 5.63216518 -0.05141564 15.07624888 +Pt 1.40578908 2.43282425 14.89549291 +Pt 4.22242541 2.43184441 14.89508419 +Pt 7.05550152 2.55884598 15.10316092 +Pt 2.81515851 4.84058403 14.9008504 +Pt 5.64629766 4.9170523 14.90730109 +Pt 8.47216217 4.90551524 14.93264443 +C 5.74830248 2.70755382 17.96728074 +C 8.24576932 2.76115763 17.87274351 +C 7.06560514 2.45295475 17.26368768 +H 5.8752204 2.60878486 19.05106581 +H 4.9780133 2.00176226 17.64604405 +H 5.37790151 3.71146815 17.74590307 +H 8.25261641 3.24286226 18.84907359 +H 9.21053961 2.50265289 17.44782682 +C 7.05857515 -0.91764518 17.72624078 +C 8.12449644 -1.01858392 18.54879042 +C 7.06245863 -0.16379321 16.48410481 +H 6.09785174 -1.33099365 18.030947 +H 8.04476604 -1.53124709 19.49956193 +H 9.08767286 -0.60191979 18.27630671 +H 7.11557471 1.15127887 16.89382831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 822, +label = "CC[Pt] + [Pt]C=N <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69366e-14,'m^2/(molecule*s)'), n=1.53239, Ea=(149.908,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02129, dn = +|- 0.00271417, dEa = +|- 0.0170937 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02681969 1.61755982 12.6024485 +Pt 2.85737906 1.62711651 12.58311848 +Pt 5.69693364 1.61560232 12.58236756 +Pt 1.43742573 4.03930318 12.62817619 +Pt 4.29095609 4.09445824 12.61985333 +Pt 7.07745943 4.08940782 12.64371938 +Pt 2.86430017 6.53264139 12.61719947 +Pt 5.68617356 6.51870247 12.63470421 +Pt 8.49193435 6.53761578 12.64946859 +Pt -0.03056277 -0.05485582 14.97623696 +Pt 2.9949432 0.00580385 14.9558859 +Pt 5.73537316 -0.01723989 14.95085877 +Pt 1.51300762 2.48346922 14.9901124 +Pt 4.36553291 2.46500652 14.87319364 +Pt 7.14903893 2.43116373 14.91204793 +Pt 2.87247035 4.88848588 14.92658507 +Pt 5.74313566 4.89162994 15.126499 +Pt 8.58142343 4.88088888 14.93840203 +C 4.89352453 4.38633873 18.05180015 +C 5.78107927 5.11194112 17.08224698 +H 5.2199002 3.3372764 18.08346713 +H 3.84472112 4.39095922 17.748424 +H 4.99100434 4.79672971 19.06318647 +H 6.76547838 5.38092951 17.47784634 +H 5.28933092 6.50490522 17.16345248 +N 1.95474977 0.99246516 16.53820339 +C 0.77200456 0.29724568 16.81883119 +H 0.13705693 0.70901132 17.61095162 +H 2.48786104 1.37423652 17.31769261 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 823, +label = "O=C=C[Pt] + N#[Pt] <=> O=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8653e-07,'m^2/(molecule*s)'), n=0.667735, Ea=(172.706,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03839, dn = +|- 0.00485358, dEa = +|- 0.0305677 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00140697 1.62943288 12.60284378 +Pt 2.83644872 1.63051825 12.61401102 +Pt 5.69632097 1.64503016 12.63147321 +Pt 1.4078665 4.09317321 12.61931505 +Pt 4.25528885 4.08483711 12.57622569 +Pt 7.09468629 4.080005 12.63398343 +Pt 2.8377258 6.54631233 12.61296543 +Pt 5.6719551 6.53955772 12.61610546 +Pt 8.46398097 6.53475711 12.6676528 +Pt -0.069461 -0.08816074 14.96827418 +Pt 2.88557778 -0.02617529 15.10466235 +Pt 5.64965178 -0.01416189 14.94822088 +Pt 1.48976817 2.52075691 14.92168528 +Pt 4.27918832 2.4497827 14.9038899 +Pt 7.04312716 2.38668644 15.05741344 +Pt 2.85924946 4.90189609 14.89877329 +Pt 5.65620128 4.85612908 14.90465537 +Pt 8.50122015 4.98242727 15.0957833 +O 8.48780428 4.6977066 18.05851291 +C 8.47336243 2.82386414 16.41298505 +C 8.48490674 4.12711678 17.01415435 +H 9.15683923 1.61536789 16.84075382 +N 1.29220534 0.79505363 16.10780305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 824, +label = "NC[Pt] + O=C=C[Pt] <=> NC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.34817e-14,'m^2/(molecule*s)'), n=1.64376, Ea=(126.122,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01832, dn = +|- 0.00233913, dEa = +|- 0.0147318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 5.921e-05 1.62276319 12.6152955 +Pt 2.82399345 1.62816548 12.6034821 +Pt 5.66493214 1.63878418 12.58892764 +Pt 1.41161664 4.09746464 12.5776364 +Pt 4.26131363 4.10703463 12.61364037 +Pt 7.06047273 4.10507918 12.63241446 +Pt 2.8584458 6.56374526 12.63664505 +Pt 5.67380795 6.53354063 12.64457868 +Pt 8.47889652 6.55780574 12.62680846 +Pt -0.00779423 0.00516416 15.04104204 +Pt 2.86470784 0.03487901 15.06920483 +Pt 5.65240533 0.00986148 14.93045103 +Pt 1.41164439 2.50784175 14.92177167 +Pt 4.25508232 2.46337604 14.88097833 +Pt 7.07917054 2.4606896 14.90992463 +Pt 2.80479471 4.91364612 14.91022965 +Pt 5.67244657 4.85883168 15.09912573 +Pt 8.50824894 4.92107168 14.92773694 +N 4.85349785 4.01120939 17.87225007 +C 5.61795274 4.91161652 17.19072947 +H 6.61221623 5.00741002 17.6297483 +H 5.15800984 6.0511736 17.17867887 +H 5.23926379 3.45622624 18.62137655 +H 3.94615157 3.73149189 17.5258074 +O 2.844186 0.83506637 17.87390371 +C 0.72147111 0.19969169 16.87678407 +C 2.16170575 0.48643519 16.92998403 +H 0.09481927 0.54583504 17.70372437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 825, +label = "CC(C)=[Pt] + C$[Pt] <=> C#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03661e-08,'m^2/(molecule*s)'), n=0.764399, Ea=(136.129,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04223, dn = +|- 0.00532867, dEa = +|- 0.0335598 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {12,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,T} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03409363 1.63126212 12.65226827 +Pt 2.79470266 1.59968125 12.56627909 +Pt 5.6770273 1.63067409 12.59046637 +Pt 1.4363664 4.08413181 12.57739231 +Pt 4.28101125 4.12344041 12.59880565 +Pt 7.07704946 4.08047217 12.63928025 +Pt 2.83935671 6.55165388 12.62011444 +Pt 5.70455409 6.50874468 12.7243081 +Pt 8.49829568 6.55317898 12.61893074 +Pt 0.06756515 -0.0265131 14.97784185 +Pt 2.86489109 -0.01956108 15.17751527 +Pt 5.79199404 -0.03212833 15.03962875 +Pt 1.38622585 2.45754754 14.90560656 +Pt 4.16801314 2.46276161 14.78976736 +Pt 7.09472162 2.48291587 15.09606416 +Pt 2.87888952 4.90565254 14.91542735 +Pt 5.7319943 4.85531475 15.25924444 +Pt 8.56612466 4.90045438 14.86559833 +C 7.42118639 3.97496391 17.75865371 +C 5.1783308 2.96270898 17.60002488 +C 6.27130266 3.55048671 16.84745058 +H 7.07503195 4.77413093 18.42438159 +H 8.30371449 4.34015174 17.22797897 +H 7.73103813 3.12427919 18.37745932 +H 5.37299818 2.81817677 18.66583813 +H 4.16269012 3.28811117 17.39152374 +H 4.794828 1.63016005 17.08302514 +C 4.40429758 0.9165614 16.05186189 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 826, +label = "CC=C[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64547e-14,'m^2/(molecule*s)'), n=1.67648, Ea=(131.291,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01247, dn = +|- 0.00159715, dEa = +|- 0.0100588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02782599 1.59093117 12.6208758 +Pt 2.85335951 1.64470557 12.65292512 +Pt 5.63997899 1.66592322 12.58647995 +Pt 1.44179267 4.09018229 12.65982956 +Pt 4.22640567 4.09173434 12.63186667 +Pt 7.06609116 4.09100157 12.59504567 +Pt 2.81785329 6.55328387 12.58187918 +Pt 5.64613379 6.51084737 12.65272086 +Pt 8.46404405 6.53254053 12.57626611 +Pt -0.05363595 0.00976563 15.02870055 +Pt 2.78217527 -0.0016827 14.94465154 +Pt 5.53746173 0.07051388 14.83524981 +Pt 1.39075666 2.43557094 14.96228235 +Pt 4.19987619 2.4909714 15.11639356 +Pt 7.11523706 2.40807284 14.87696287 +Pt 2.70172811 4.96019632 14.97303953 +Pt 5.76454615 4.78562719 14.97990448 +Pt 8.47328668 4.90564397 14.92811421 +C 3.60365609 2.92962388 18.09955374 +C 4.75609186 3.0220856 17.09949101 +C 5.40191418 4.34464073 16.90637738 +H 3.20574343 1.91333726 18.12803305 +H 3.97877078 3.17903918 19.10162564 +H 2.78941486 3.61266199 17.86557632 +H 5.51656078 2.26409005 17.3379013 +H 6.19382011 4.62405252 17.61310696 +N 2.65338447 6.4674111 17.62124341 +N 3.48104611 6.05821107 16.58897564 +H 3.05638041 7.25231118 18.1304782 +H 1.70879936 6.6703097 17.29090077 +H 4.3956317 5.3947101 16.95292691 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 827, +label = "C=[Pt] + O=C=C=[Pt] <=> C#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.56881e-08,'m^2/(molecule*s)'), n=0.843236, Ea=(245.295,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0439, dn = +|- 0.00553488, dEa = +|- 0.0348585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01078673 1.63544616 12.63071228 +Pt 2.83284993 1.63021136 12.58362004 +Pt 5.67169441 1.63410603 12.59893414 +Pt 1.41865508 4.08939133 12.61823486 +Pt 4.26216134 4.08837051 12.60619071 +Pt 7.09694717 4.0900626 12.63164259 +Pt 2.83947886 6.53748712 12.59540975 +Pt 5.66206172 6.51582333 12.63188886 +Pt 8.50258896 6.5188287 12.6290887 +Pt 0.0154281 -0.00567708 14.94110147 +Pt 2.82816196 0.02063812 14.92373902 +Pt 5.69428576 0.01999555 14.9206419 +Pt 1.4338348 2.43345471 14.92980281 +Pt 4.21272276 2.42349942 14.92456784 +Pt 7.08502751 2.41679459 15.01847038 +Pt 2.87550637 4.90703154 14.91859441 +Pt 5.66473017 4.90417865 15.03612684 +Pt 8.58412315 4.95687839 15.00222098 +C 6.13745878 3.508868 16.43192739 +H 5.43930115 3.1052073 17.17710969 +H 7.12069754 4.07109101 17.01081047 +O 9.80897953 4.17448722 18.96321971 +C 9.23922992 4.38363403 17.95037525 +C 8.46246669 4.7074341 16.93506914 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 828, +label = "CC#[Pt] + N#[Pt] <=> N=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07365e-08,'m^2/(molecule*s)'), n=0.827483, Ea=(155.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04278, dn = +|- 0.00539702, dEa = +|- 0.0339903 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,T} +8 *6 X u0 p0 c0 {7,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0109564 1.62185085 12.60587435 +Pt 2.8514617 1.63763152 12.61539068 +Pt 5.6587632 1.63362724 12.60004869 +Pt 1.42326641 4.09084753 12.58198694 +Pt 4.25938596 4.09556313 12.62982772 +Pt 7.06958903 4.09695361 12.62903877 +Pt 2.83899107 6.55212007 12.62844176 +Pt 5.63492416 6.52479899 12.68356104 +Pt 8.50833257 6.55573848 12.62326049 +Pt 0.06214003 -0.02455348 15.12031682 +Pt 2.81427448 -0.00935686 14.93931203 +Pt 5.58755365 -0.03244493 15.03155486 +Pt 1.44114015 2.46923177 14.89702382 +Pt 4.20022782 2.45428549 15.02725051 +Pt 7.12895352 2.52621638 14.91042109 +Pt 2.80764717 4.90228353 14.91566611 +Pt 5.66572246 4.93250127 15.17462417 +Pt 8.52299565 4.93412959 14.90564516 +C 5.87639138 2.74189652 17.56531627 +C 5.6120271 3.1800519 16.24137846 +H 6.68135266 3.24781384 18.09934214 +H 5.02935971 2.44997779 18.18582669 +H 6.56042079 1.48716977 17.11047457 +N 7.01178415 0.84758151 16.12142455 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 829, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23301e-13,'m^2/(molecule*s)'), n=1.70313, Ea=(120.066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02734, dn = +|- 0.00347548, dEa = +|- 0.0218885 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00958503 1.61611165 12.67392045 +Pt 2.8368671 1.6282574 12.580031 +Pt 5.69271749 1.61755114 12.66206789 +Pt 1.42451209 4.0794658 12.58694378 +Pt 4.25412389 4.07827222 12.58023972 +Pt 7.09794537 4.04647941 12.61301994 +Pt 2.84666998 6.53983368 12.62074552 +Pt 5.66652412 6.54999623 12.59731983 +Pt 8.53286783 6.55444115 12.63664795 +Pt 0.03921131 -0.03198727 15.06450618 +Pt 2.83568545 -0.00268638 14.92728989 +Pt 5.68046327 0.00626271 15.07223959 +Pt 1.43538923 2.4450615 14.90331082 +Pt 4.24278812 2.44463835 14.88794252 +Pt 7.08613309 2.51453853 15.18130687 +Pt 2.83824573 4.86908411 14.91300466 +Pt 5.68928312 4.90715667 14.86605597 +Pt 8.50275341 4.90644216 14.90982326 +C 8.29105532 2.49849943 17.98785531 +C 5.8250729 3.06416681 17.93741343 +C 6.9844788 2.39161202 17.22991351 +H 8.1552341 2.18650925 19.03016166 +H 8.60244615 3.55054586 17.98881818 +H 9.10027431 1.9169908 17.54756042 +H 5.8166042 2.77916523 18.99738668 +H 5.94181573 4.15246774 17.88353518 +H 4.85836999 2.81388851 17.49402838 +H 6.65059975 1.17014861 17.2377574 +O 8.52626851 -0.92950156 17.84771525 +C 6.41558289 -0.18062828 16.90468338 +C 7.86351538 -0.53234417 16.91284449 +H 5.80504464 -0.53158402 17.74326458 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 830, +label = "C=CC=[Pt] + N=C=[Pt] <=> C=CC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.53596e-14,'m^2/(molecule*s)'), n=1.56192, Ea=(119.889,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01368, dn = +|- 0.00175114, dEa = +|- 0.0110286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04241907 1.63159913 12.64370281 +Pt 2.81329181 1.60206005 12.59702929 +Pt 5.67486394 1.60988763 12.70247575 +Pt 1.43772271 4.05299821 12.54982182 +Pt 4.25343944 4.07923948 12.60461649 +Pt 7.04471269 4.06090659 12.60591811 +Pt 2.80038009 6.54271423 12.63984862 +Pt 5.63489701 6.51963309 12.65196166 +Pt 8.49163642 6.55660788 12.5911702 +Pt -0.06376044 -0.0029288 14.96375145 +Pt 2.76859697 -0.01612877 15.02564821 +Pt 5.63296123 -0.01293853 15.21998524 +Pt 1.38695433 2.40608896 14.92870797 +Pt 4.16394726 2.42336738 14.89945283 +Pt 7.05144811 2.48778001 15.20599299 +Pt 2.83682137 4.88290114 14.91744308 +Pt 5.58847863 4.86488845 15.06703482 +Pt 8.5662105 4.84459114 14.7643243 +C 5.57818269 3.26719579 17.74650453 +C 4.74433675 4.02218631 18.49826416 +C 6.34071498 3.78219387 16.62359754 +H 5.74926509 2.22832455 18.02659081 +H 4.22979409 3.59896574 19.35183428 +H 4.55962095 5.06373136 18.26019675 +H 7.25098242 4.80776044 17.10646912 +N 8.07667436 5.78199783 17.33233645 +C 8.3621746 6.38794602 16.20154061 +H 8.8382403 5.57416401 17.97588463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 831, +label = "OC#[Pt] + C$[Pt] <=> C#[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9087e-10,'m^2/(molecule*s)'), n=1.48594, Ea=(90.7113,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0164, dn = +|- 0.0020955, dEa = +|- 0.0131974 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 O u0 p2 c0 {4,S} {5,S} +4 *1 C u0 p0 c0 {3,S} {6,T} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {4,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,T} +5 *3 H u0 p0 c0 {4,S} +6 *6 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00242859 1.67405293 12.68813683 +Pt 2.81072532 1.63587199 12.60460238 +Pt 5.68881811 1.64008587 12.61401186 +Pt 1.42738793 4.07959148 12.63916075 +Pt 4.25137454 4.09514835 12.60087024 +Pt 7.08347554 4.07617904 12.63002387 +Pt 2.84190566 6.52972062 12.61626548 +Pt 5.65541783 6.52791724 12.6077915 +Pt 8.50092191 6.53869457 12.58308096 +Pt 0.0134432 0.03804839 14.93219687 +Pt 2.83957898 -0.02975363 14.8976203 +Pt 5.67886266 -0.01927069 14.90642279 +Pt 1.42484534 2.46113982 15.18386937 +Pt 4.24078994 2.40410238 14.92157112 +Pt 7.12057002 2.45107217 15.19352403 +Pt 2.840548 4.96258991 15.06316792 +Pt 5.69416971 4.95346749 15.01702283 +Pt 8.50509448 4.94378424 14.9204617 +O 5.16602002 3.33795792 17.42736951 +C 5.63292419 3.33015121 16.23588717 +H 4.00248926 3.38742285 17.24478523 +C 2.88129971 3.3520552 16.1870291 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 832, +label = "CN[Pt] + N[Pt] <=> CN=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60644e-07,'m^2/(molecule*s)'), n=0.497425, Ea=(25.7993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00614, dn = +|- 0.000788738, dEa = +|- 0.00496745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02686999 1.65174867 12.66947995 +Pt 2.81346777 1.61906321 12.54824863 +Pt 5.69072288 1.64664977 12.58844967 +Pt 1.43070646 4.09864066 12.60935763 +Pt 4.27663685 4.09787424 12.58881756 +Pt 7.11130369 4.10020547 12.6340567 +Pt 2.85527652 6.54771041 12.59452068 +Pt 5.66895972 6.49992739 12.66919355 +Pt 8.51590693 6.53696614 12.61136999 +Pt 0.04958137 0.01984756 14.96120081 +Pt 2.86615299 0.03238865 14.91979226 +Pt 5.73599841 0.05554107 14.90718268 +Pt 1.46934175 2.44997033 14.91698586 +Pt 4.21498516 2.42406924 14.82199454 +Pt 7.12001617 2.48001033 15.07036238 +Pt 2.9246908 4.92561137 14.90572311 +Pt 5.7174338 4.91538405 15.06905126 +Pt 8.66410394 4.99084924 14.97340459 +N 6.39761593 3.68771506 16.59812343 +C 5.51147 3.18223231 17.64754232 +H 5.18092571 4.02722788 18.26326128 +H 4.62515617 2.66437409 17.26261944 +H 6.07668586 2.48405307 18.27672042 +H 7.43250486 4.27784924 17.03684672 +N 8.55330572 4.90704033 17.06174793 +H 9.35026795 4.40097858 17.44060087 +H 8.55497023 5.84276639 17.46041798 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 833, +label = "O=CC=[Pt] + N=[Pt] <=> N#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23641e-07,'m^2/(molecule*s)'), n=0.593771, Ea=(136.838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0092, dn = +|- 0.00117974, dEa = +|- 0.00742995 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 *4 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01438239 1.63480284 12.59851962 +Pt 2.87571153 1.61319157 12.58853117 +Pt 5.70852559 1.64574238 12.62927888 +Pt 1.42151444 4.09420795 12.61735747 +Pt 4.26197307 4.08788798 12.57743287 +Pt 7.10262787 4.0662481 12.64201145 +Pt 2.84748614 6.55020481 12.61259661 +Pt 5.68579698 6.5356988 12.60926211 +Pt 8.47088077 6.51457609 12.70504711 +Pt -0.03907744 -0.05310266 14.95429799 +Pt 2.8602214 0.03059663 15.12391718 +Pt 5.66083549 0.01622435 14.93890368 +Pt 1.51095584 2.53072902 14.87151576 +Pt 4.32660756 2.47733255 14.91709335 +Pt 7.12343047 2.42166443 15.0957901 +Pt 2.87838616 4.91777916 14.89872598 +Pt 5.69116668 4.87543048 14.90502976 +Pt 8.50952522 4.95665872 15.05155217 +O 8.58790056 4.58600918 17.19086412 +C 8.15151504 3.5054121 17.70626199 +C 7.71658839 2.33084146 17.05564871 +H 8.17920676 3.48979554 18.8059394 +H 7.14894921 1.63527683 17.67468587 +N 1.2677482 0.94956633 16.09723265 +H 0.50246658 1.53631822 16.90224378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 834, +label = "NO[Pt] + C[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51723e-10,'m^2/(molecule*s)'), n=0.851115, Ea=(156.797,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04721, dn = +|- 0.00594381, dEa = +|- 0.037434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02132119 1.63467531 12.59215476 +Pt 2.8485729 1.60749825 12.64542558 +Pt 5.67521578 1.63369737 12.58529884 +Pt 1.41857667 4.09353586 12.61300266 +Pt 4.25561239 4.08030674 12.57502032 +Pt 7.10191123 4.08738849 12.60420431 +Pt 2.84348593 6.53589527 12.58182615 +Pt 5.68757571 6.5415532 12.61223937 +Pt 8.48522106 6.53977619 12.6532778 +Pt 0.02713103 0.00292953 14.90706331 +Pt 2.88566176 0.06754958 15.08026624 +Pt 5.73595852 0.01712382 14.90607899 +Pt 1.46274558 2.46317165 14.93077552 +Pt 4.31814904 2.49084506 14.9270763 +Pt 7.1235349 2.44435429 14.9118745 +Pt 2.89960392 4.91263482 14.92319004 +Pt 5.68523958 4.90378378 14.89083798 +Pt 8.57391117 4.87340357 14.96570819 +O 8.40778064 5.20249684 17.27377057 +N 7.91430868 4.1471395 18.07456383 +H 8.00819603 4.44058648 19.04580968 +H 6.93067761 3.99522756 17.84209383 +C 2.80741985 0.05644928 17.04601336 +H 3.44180933 0.76579502 17.57998795 +H 1.84434516 -0.12999477 17.52716396 +H 3.5142824 -1.23732204 17.23420343 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 835, +label = "O=CC[Pt] + NN[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.60893e-21,'m^2/(molecule*s)'), n=2.7124, Ea=(49.9238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01988, dn = +|- 0.00253605, dEa = +|- 0.015972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {13,vdW} +8 N u0 p1 c0 {7,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.018551 1.60585175 12.59629312 +Pt 2.81415201 1.64566801 12.60468306 +Pt 5.671039 1.63702448 12.65126956 +Pt 1.39384233 4.04553017 12.60689513 +Pt 4.25249146 4.07570638 12.64039998 +Pt 7.03198719 4.06695076 12.66104111 +Pt 2.83905136 6.52242907 12.61409565 +Pt 5.65605189 6.50883401 12.58928533 +Pt 8.49874626 6.52226927 12.54686909 +Pt -0.06150361 -0.15327901 14.95436518 +Pt 2.84256906 -0.0339618 14.84018287 +Pt 5.60308536 -0.0608271 14.91083739 +Pt 1.37445833 2.41718491 14.96313487 +Pt 4.21143567 2.40488555 14.95323249 +Pt 7.04258677 2.39061392 15.01453673 +Pt 2.7618905 4.82650906 14.91329221 +Pt 5.62809196 4.87383833 15.11667253 +Pt 8.45748062 4.90961716 14.89347872 +O 3.48829744 6.79403272 17.87983227 +C 5.40510205 5.52115508 17.10895741 +C 4.4623456 6.69647852 17.11429829 +H 6.4082652 5.82618158 17.42131718 +H 5.01158092 4.70744647 17.72446063 +H 4.94935681 7.92913956 16.86830109 +N -0.67915368 2.2882828 17.05465178 +N 0.75541291 2.03502402 16.94265616 +H -0.86526475 3.15547812 17.55665619 +H -1.10583824 1.48476842 17.5371739 +H 1.24859144 2.58739406 17.64946785 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 836, +label = "CC=C[Pt] + O=C[Pt] <=> CC=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64862e-11,'m^2/(molecule*s)'), n=0.952834, Ea=(115.266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00252, dn = +|- 0.000323788, dEa = +|- 0.00203921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 *2 C u0 p0 c0 {6,D} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02454731 1.65021794 12.66916907 +Pt 2.86360875 1.62953574 12.60095994 +Pt 5.68637252 1.64755471 12.63302371 +Pt 1.4349545 4.07920613 12.57729035 +Pt 4.27179804 4.07804953 12.59917639 +Pt 7.09492779 4.07288219 12.62799306 +Pt 2.85449811 6.54224837 12.57600499 +Pt 5.68706312 6.50593453 12.62184427 +Pt 8.51480961 6.54021761 12.57463567 +Pt 0.07965773 -0.04141887 14.92478839 +Pt 2.89826844 -0.01673707 14.92292029 +Pt 5.72603746 -0.00457646 14.89165554 +Pt 1.50974744 2.43565935 14.89809749 +Pt 4.23708248 2.44437819 15.00170048 +Pt 7.22817038 2.44583275 15.14464881 +Pt 2.87565909 4.92326255 14.88040539 +Pt 5.72401282 4.87980244 15.01275871 +Pt 8.58847255 4.93195362 14.88779936 +C 3.79774735 3.48539671 17.92351133 +C 4.79111249 2.77099963 17.02421966 +C 6.04850656 3.46056388 16.69864243 +H 2.84932104 2.94735064 17.96401423 +H 4.20645958 3.5251331 18.94220046 +H 3.60422758 4.50854315 17.59414979 +H 4.9261669 1.73120443 17.33668551 +H 6.38228687 4.30816439 17.30528622 +O 8.3984 2.83340364 17.8506654 +C 7.4598953 2.32134248 17.27914301 +H 6.96394501 1.39999807 17.62727402 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 837, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1784e-16,'m^2/(molecule*s)'), n=1.63367, Ea=(189.785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01824, dn = +|- 0.00232917, dEa = +|- 0.014669 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00884683 1.62125446 12.64416576 +Pt 2.8475601 1.63482175 12.58775178 +Pt 5.6870446 1.64056727 12.60902181 +Pt 1.42830593 4.08893117 12.58192401 +Pt 4.26323951 4.08741483 12.59469688 +Pt 7.09409765 4.07878871 12.60310887 +Pt 2.86029395 6.54823983 12.62648348 +Pt 5.65120763 6.55091655 12.64808025 +Pt 8.50465889 6.53985806 12.57830706 +Pt 0.03137534 0.01323062 15.12477174 +Pt 2.88065041 0.00149135 14.91232291 +Pt 5.67093119 -0.00583794 14.90377019 +Pt 1.45511111 2.47251924 14.90048563 +Pt 4.27094523 2.45389865 14.91647276 +Pt 7.0933912 2.47539254 15.01459988 +Pt 2.8500264 4.89499004 14.90958306 +Pt 5.70679911 4.88395283 14.92559849 +Pt 8.52344182 4.9082328 14.91668239 +O 6.01663977 2.04568364 18.00410471 +O 7.92428569 3.32857165 18.02353478 +C 7.27834935 2.38734164 17.62698085 +H 5.65761408 2.78579982 18.5288383 +C -0.04445797 0.05562654 17.07160916 +H 0.87033643 0.27086356 17.62595833 +H -0.78844972 -0.5494671 17.58977111 +H -0.6662569 1.3427354 17.24945022 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 838, +label = "N[Pt] + C=[Pt] <=> N=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44911e-07,'m^2/(molecule*s)'), n=0.634767, Ea=(169.749,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01053, dn = +|- 0.00134898, dEa = +|- 0.00849582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00484825 1.65003886 12.67235394 +Pt 2.80505941 1.63811173 12.62818526 +Pt 5.68785359 1.64394576 12.64342966 +Pt 1.41733016 4.06482238 12.61658555 +Pt 4.24743584 4.07547813 12.58860741 +Pt 7.07918262 4.06640655 12.61941332 +Pt 2.83210984 6.53198705 12.58086943 +Pt 5.66385112 6.53582286 12.57615645 +Pt 8.49551835 6.53929904 12.56737352 +Pt 0.00989514 -0.06416828 14.89923549 +Pt 2.84549731 -0.04757447 14.91313907 +Pt 5.65262373 -0.05552739 14.91332787 +Pt 1.44150178 2.41303974 15.10736027 +Pt 4.23281859 2.41979096 14.91098406 +Pt 7.08948213 2.38876203 15.07476997 +Pt 2.83913765 4.88417646 14.90982349 +Pt 5.65651746 4.89172703 14.89674639 +Pt 8.50341916 4.9084213 14.88466419 +N 7.19623279 2.49655338 17.00803114 +H 7.01839538 1.54356104 17.37747506 +H 8.5578767 2.57544736 17.26203797 +C 1.28313844 2.42413293 17.11642793 +H 1.54336082 1.47630239 17.58990305 +H 1.7198025 3.29535282 17.61001044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 839, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.62646e-13,'m^2/(molecule*s)'), n=1.60299, Ea=(168.215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02161, dn = +|- 0.0027548, dEa = +|- 0.0173496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00309196 1.6206248 12.63579102 +Pt 2.82441261 1.64020378 12.5760959 +Pt 5.66363407 1.63849979 12.59197203 +Pt 1.41407087 4.08847405 12.57440466 +Pt 4.26428706 4.10740466 12.6334121 +Pt 7.05946732 4.0994552 12.62394432 +Pt 2.84722622 6.5558465 12.63316097 +Pt 5.64401076 6.53239817 12.65958513 +Pt 8.4911762 6.53848035 12.57876133 +Pt -0.01713353 0.0302714 15.12833593 +Pt 2.84209213 0.01877461 14.88587656 +Pt 5.64211657 0.00503411 14.91664288 +Pt 1.41652319 2.47545005 14.92071185 +Pt 4.23375195 2.44044033 14.89172557 +Pt 7.06593928 2.46826909 14.92585016 +Pt 2.8050417 4.89913086 14.91028324 +Pt 5.66499083 4.89195642 15.12680846 +Pt 8.50466818 4.90969468 14.91239002 +C 4.16202643 3.46920137 18.22160965 +C 5.46531648 4.18745124 18.15319145 +C 5.87221123 5.11094826 17.22093422 +H 3.40777833 3.92460179 17.57616741 +H 4.274363 2.42738749 17.88569524 +H 3.79145058 3.43085728 19.25131888 +H 6.17282918 3.9729441 18.95680645 +H 6.82954048 5.59396402 17.41311557 +N -1.02691963 -0.07729097 17.93208444 +C 0.09847891 -0.01936692 17.17094566 +H 0.86111161 0.61869132 17.62387034 +H 0.73937547 -1.21968687 17.13663401 +H -1.13481414 0.50450974 18.74978247 +H -1.86667176 -0.49506398 17.55201488 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 840, +label = "ON=[Pt] + O[Pt] <=> O=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26996e-15,'m^2/(molecule*s)'), n=2.2047, Ea=(117.63,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05447, dn = +|- 0.00683343, dEa = +|- 0.0430367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {6,S} +5 *1 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03865885 1.66725002 12.6110464 +Pt 2.80480652 1.65788822 12.57555887 +Pt 5.65006279 1.67999585 12.63941016 +Pt 1.39595349 4.07968287 12.65237979 +Pt 4.21274367 4.11666032 12.59245356 +Pt 7.04483074 4.09341751 12.63119829 +Pt 2.83494692 6.57916759 12.65582351 +Pt 5.63145263 6.56349454 12.58100876 +Pt 8.48187266 6.5548368 12.55997887 +Pt -0.12672231 0.04603503 14.97221422 +Pt 2.81124618 0.02276773 14.86419395 +Pt 5.55022029 0.03860499 14.92135175 +Pt 1.34035403 2.56897466 14.95348571 +Pt 4.12609383 2.52312239 14.90800813 +Pt 6.89536023 2.57966538 15.04776437 +Pt 2.74398961 4.97314233 14.94921727 +Pt 5.54865095 5.00260053 14.91437127 +Pt 8.40639442 4.99566736 14.92042012 +O 7.07154262 3.38718468 17.79996543 +N 7.24158934 2.31683523 16.94673185 +H 7.70166407 3.25238898 18.53434404 +O 9.33670502 1.18160837 16.45311967 +H 8.32884645 1.7305553 16.95691509 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 841, +label = "NC=[Pt] + N#[Pt] <=> NC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69705e-14,'m^2/(molecule*s)'), n=1.92277, Ea=(184.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05816, dn = +|- 0.00728285, dEa = +|- 0.0458672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05689219 1.65767026 12.66803704 +Pt 2.7855991 1.59278838 12.61490841 +Pt 5.67203942 1.66765597 12.60946593 +Pt 1.38379607 4.08027391 12.61882269 +Pt 4.22973233 4.08740851 12.56189903 +Pt 7.0782939 4.10820973 12.64427418 +Pt 2.8260495 6.54118868 12.58916744 +Pt 5.65377316 6.54376834 12.64495037 +Pt 8.48092052 6.57006495 12.60857242 +Pt 0.00713798 0.01965977 14.94892621 +Pt 2.79446975 -0.05256739 15.18822011 +Pt 5.76538987 0.10060173 14.88647683 +Pt 1.41784821 2.42205747 14.94853148 +Pt 4.16082304 2.37742164 14.86539088 +Pt 7.1250719 2.58436978 15.18891872 +Pt 2.81873041 4.89882273 14.91307436 +Pt 5.46524218 4.80611457 14.94421723 +Pt 8.66300245 4.97719164 14.94858228 +N 5.77229292 3.3186646 17.71918638 +C 6.3049044 3.79025602 16.5785943 +H 5.41040523 3.94927406 18.42255128 +H 5.60528096 2.32925449 17.85140931 +H 6.95104607 4.95227446 16.78124326 +N 7.74870548 5.92585168 16.38303817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 842, +label = "CN=N[Pt] + C=C(O)[Pt] <=> CN=NC(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86551e-16,'m^2/(molecule*s)'), n=0.912548, Ea=(22.4115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03836, dn = +|- 0.00485026, dEa = +|- 0.0305468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 *1 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00985999 1.64521045 12.61028663 +Pt 2.81060872 1.62322712 12.55401808 +Pt 5.67107299 1.65349327 12.60453437 +Pt 1.42029492 4.10467939 12.59362396 +Pt 4.2482865 4.13251087 12.60178406 +Pt 7.08629186 4.10092241 12.63604762 +Pt 2.80282825 6.57624265 12.65152845 +Pt 5.67018075 6.50048418 12.65710002 +Pt 8.52604826 6.57363394 12.64131939 +Pt 0.03353234 0.00651518 14.91832639 +Pt 2.83288056 0.02812821 14.92963391 +Pt 5.65459959 0.13550442 15.20051019 +Pt 1.43608922 2.48641762 14.9088611 +Pt 4.16970803 2.49584754 14.80149385 +Pt 7.15766249 2.46317521 14.98489391 +Pt 2.80337928 4.96455044 14.9396385 +Pt 5.65175246 4.88927163 15.13662131 +Pt 8.52448962 4.96964414 14.92214465 +N 5.73196029 4.55375598 18.14058119 +N 5.78810619 4.06030409 17.03216575 +C 5.41085057 5.98279739 18.33446293 +H 5.20319212 6.14411959 19.39019036 +H 6.28228315 6.56803041 18.02234655 +H 4.56112836 6.2645841 17.70346842 +O 7.70533829 2.41776902 17.82586389 +C 5.74972418 1.13494081 17.08532921 +C 6.72754522 2.2543791 16.91128433 +H 4.73804626 1.46128035 17.32942629 +H 6.11435026 0.39653428 17.80761326 +H 7.39264844 2.12844619 18.70217585 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 843, +label = "NC#[Pt] + C#[Pt] <=> C=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.95924e-09,'m^2/(molecule*s)'), n=0.836253, Ea=(217.661,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01672, dn = +|- 0.0021364, dEa = +|- 0.013455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0013472 1.62983487 12.6107636 +Pt 2.84386173 1.62765587 12.59598499 +Pt 5.66361363 1.63049392 12.61186654 +Pt 1.4195211 4.08356665 12.58436391 +Pt 4.26119729 4.08950978 12.61630214 +Pt 7.07758737 4.07653267 12.64049625 +Pt 2.82883322 6.54160941 12.61870446 +Pt 5.64674953 6.51955966 12.66106552 +Pt 8.51612466 6.54321824 12.62844093 +Pt 0.04751138 -0.02126399 14.99637125 +Pt 2.84405912 -0.01141902 14.93569019 +Pt 5.63667368 -0.05272768 15.06596411 +Pt 1.45169986 2.45748076 14.9096922 +Pt 4.2069075 2.4519088 14.96579304 +Pt 7.1452881 2.45831497 15.00523394 +Pt 2.80376227 4.88525562 14.91571075 +Pt 5.65300845 4.95084717 15.12766836 +Pt 8.52163142 4.9132696 14.91928136 +N 5.75680601 2.83522991 17.45267866 +C 5.67221454 3.27374328 16.22577442 +H 5.08193898 3.12027042 18.15963394 +H 6.28460623 1.6046308 17.19398649 +C 6.96351049 0.80477248 16.31928078 +H 7.68834855 0.35869474 17.03810942 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 844, +label = "NN[Pt] + OO[Pt] <=> NNOO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41977e-17,'m^2/(molecule*s)'), n=1.75654, Ea=(33.0376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03907, dn = +|- 0.00493818, dEa = +|- 0.0311005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 *2 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00882224 1.65443562 12.5950106 +Pt 2.83586721 1.64991807 12.58409523 +Pt 5.67562641 1.65660276 12.60285239 +Pt 1.4251363 4.1009586 12.58245553 +Pt 4.27071118 4.11298311 12.62853218 +Pt 7.07940976 4.11298773 12.62740344 +Pt 2.84178053 6.56179677 12.59840162 +Pt 5.67566917 6.5298878 12.65608268 +Pt 8.50529398 6.5624809 12.59907121 +Pt 0.0084374 0.06909817 14.92998797 +Pt 2.86942685 0.07299926 14.93761828 +Pt 5.68586595 0.04896952 14.94250026 +Pt 1.44261371 2.50117612 14.93291724 +Pt 4.2489029 2.47852296 14.91643207 +Pt 7.11544322 2.48706069 14.92844409 +Pt 2.82710503 4.95079161 14.9091948 +Pt 5.68456456 4.97692442 15.06280163 +Pt 8.54385612 4.95832113 14.91471289 +N 4.64269001 4.95972513 17.886172 +N 5.75577008 4.84493598 17.15932141 +H 4.75149015 4.8701166 18.89347299 +H 3.84658465 4.47154326 17.48224008 +H 6.51747298 5.3690285 17.59076703 +O 5.58631753 2.46879941 18.24610228 +O 6.59507953 3.22868729 17.64300169 +H 5.20247728 1.970724 17.48537219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 845, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> [Pt]=CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41882e-07,'m^2/(molecule*s)'), n=0.499721, Ea=(200.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0162, dn = +|- 0.00207085, dEa = +|- 0.0130422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04120271 1.62104719 12.67811196 +Pt 2.85310187 1.66918485 12.59282163 +Pt 5.65187212 1.69616105 12.66029315 +Pt 1.39974054 4.08570191 12.53780369 +Pt 4.28932135 4.12815768 12.64629405 +Pt 7.05393918 4.11169181 12.66176368 +Pt 2.84606373 6.57872331 12.58631054 +Pt 5.67194566 6.53019155 12.6471999 +Pt 8.50629536 6.56467371 12.55400587 +Pt 0.04128366 0.04415477 15.00811243 +Pt 2.89313136 0.05085598 14.85930159 +Pt 5.66473884 0.0709433 14.90390661 +Pt 1.43490515 2.49787258 14.88693135 +Pt 4.17441386 2.50746327 15.0459547 +Pt 7.16315312 2.49531779 15.08421097 +Pt 2.75633063 4.95119078 14.78415151 +Pt 5.87365327 4.79673509 15.75338151 +Pt 8.52685185 4.99319539 14.85222482 +C 5.56202028 2.82025524 17.67341889 +C 6.78820103 3.2701817 16.90166348 +C 4.53470979 3.44697328 16.73630854 +H 5.4344954 1.74023621 17.80907222 +H 5.53987819 3.29223892 18.66632838 +H 7.63041161 3.65710657 17.47513566 +N 4.00863824 5.87528871 17.60967713 +N 4.73525527 6.26904503 16.60590187 +H 3.16731755 6.43900338 17.763266 +H 3.88397507 4.72368268 17.50361943 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 846, +label = "[Pt]CCC=[Pt] + ON[Pt] <=> [Pt]CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.3129e-14,'m^2/(molecule*s)'), n=1.55719, Ea=(92.0029,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01336, dn = +|- 0.00170946, dEa = +|- 0.0107662 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01278978 1.65107379 12.60499871 +Pt 2.84066424 1.621339 12.58142485 +Pt 5.68687126 1.60365016 12.68084351 +Pt 1.38183314 4.07354906 12.55936523 +Pt 4.25433993 4.05628674 12.59785859 +Pt 7.02020109 4.0745884 12.70928376 +Pt 2.83449675 6.53519659 12.59220083 +Pt 5.67359981 6.5203681 12.622525 +Pt 8.52203992 6.53940879 12.62854526 +Pt 0.02433135 0.10121695 14.88844809 +Pt 2.87561569 -0.01890055 14.92910677 +Pt 5.7485987 -0.10152396 15.17630965 +Pt 1.45131478 2.43830794 14.89982931 +Pt 4.25585216 2.37263065 14.93016011 +Pt 7.08060835 2.48527693 15.16572685 +Pt 2.78308044 4.81000857 14.8139394 +Pt 5.63481596 4.8731066 15.06686371 +Pt 8.49298467 4.88723678 14.93345651 +C 7.23379769 0.74005807 17.65121398 +C 7.23793774 2.22820682 17.23526157 +C 7.33713096 -0.21899949 16.4906273 +H 8.07168018 0.54443669 18.33734818 +H 6.31738923 0.50124087 18.20702103 +H 8.17216819 2.71817581 17.51090796 +H 6.40219161 2.77252593 17.67449038 +H 8.11226557 -1.30057084 16.86335185 +O 5.90103368 5.74856069 17.96096243 +N 4.93167487 5.23460852 17.0415789 +H 4.63410585 4.36834057 17.50269461 +H 6.33672537 6.45833577 17.44575049 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 847, +label = "CO[Pt] + C#[Pt] <=> C$[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11066e-10,'m^2/(molecule*s)'), n=0.40994, Ea=(82.1063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00942, dn = +|- 0.00120815, dEa = +|- 0.00760892 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,T} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01988232 1.63308485 12.61130239 +Pt 2.86542026 1.65458431 12.64191544 +Pt 5.6755118 1.63808893 12.59427093 +Pt 1.4169933 4.09681112 12.59546525 +Pt 4.25653228 4.06326108 12.64030551 +Pt 7.07622785 4.10167719 12.59205207 +Pt 2.85259324 6.53970057 12.60989763 +Pt 5.63532819 6.56795403 12.6236836 +Pt 8.48729194 6.54870395 12.59176918 +Pt -0.02541171 0.03259444 15.19253352 +Pt 2.79865353 0.00081628 14.92870881 +Pt 5.63279737 -0.07017191 14.92364348 +Pt 1.46298168 2.48232146 14.92518872 +Pt 4.27180989 2.46335437 15.05665821 +Pt 7.1421914 2.53618865 14.9280566 +Pt 2.8454463 4.87840293 14.92598069 +Pt 5.66467308 4.96304627 14.9214117 +Pt 8.49634527 4.92086446 14.92787157 +O 4.83545609 2.03172102 17.11882876 +C 4.89478081 3.11519257 18.05458166 +H 5.64081172 3.86526854 17.76309561 +H 3.91497694 3.59389496 18.12083208 +H 5.15965776 2.69840577 19.03219863 +C 6.89915268 0.93463032 16.07528468 +H 6.02807426 1.41681728 16.92770024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 848, +label = "CCC[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.02932e-10,'m^2/(molecule*s)'), n=-1.32708, Ea=(224.076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04581, dn = +|- 0.00577081, dEa = +|- 0.0363444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *4 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 *3 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {13,D} {17,S} {18,S} +15 *4 C u0 p0 c0 {13,S} {19,T} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {15,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0016673 1.57008347 12.65665229 +Pt 2.82121163 1.60441248 12.59996635 +Pt 5.65567373 1.60126418 12.59621874 +Pt 1.40867039 4.05209198 12.5928376 +Pt 4.23297679 4.05278465 12.58736743 +Pt 7.08219743 4.0485214 12.5701142 +Pt 2.85392604 6.51627893 12.65810695 +Pt 5.64509102 6.51641279 12.61926165 +Pt 8.49434117 6.504498 12.58287964 +Pt -0.02855477 -0.06446172 15.15577625 +Pt 2.8328167 -0.06618353 14.90428489 +Pt 5.61277192 -0.05831942 14.91762253 +Pt 1.40229007 2.41331988 14.94010169 +Pt 4.22050971 2.39323846 14.92990448 +Pt 7.04399227 2.41784685 14.91386123 +Pt 2.79103009 4.81370789 14.93725671 +Pt 5.65999825 4.81704634 14.86510583 +Pt 8.47393514 4.84221301 14.93060813 +C 6.87046587 5.66156654 18.69557585 +C 7.44505632 5.0651493 20.00139403 +C 5.58005127 5.02000555 18.32265538 +H 6.73926139 6.74578102 18.84090764 +H 7.58877088 5.55070055 17.87809715 +H 6.75807236 5.2094408 20.83771172 +H 8.396078 5.54558895 20.25143509 +H 7.62508275 3.99366543 19.88773531 +H 5.55593159 4.32583806 17.48572606 +H 4.84634487 4.83084992 19.10384574 +C -0.99334108 0.35873794 17.96947302 +C -1.18982113 -0.02305828 19.25482175 +C -0.13736141 -0.29810559 17.03598331 +H -1.49516392 1.24980042 17.59557888 +H -1.84590705 0.54425921 19.90116287 +H -0.7464195 -0.92306109 19.65978357 +H 0.53771633 -1.15458729 17.49842311 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 849, +label = "[Pt]=CCC=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9306e-07,'m^2/(molecule*s)'), n=0.556184, Ea=(261.054,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.00235341, dEa = +|- 0.0148217 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02076894 1.65239271 12.63632862 +Pt 2.84595633 1.65478551 12.60774149 +Pt 5.69710731 1.64918503 12.61842788 +Pt 1.48013034 4.08959368 12.62415198 +Pt 4.27459589 4.0793767 12.66916056 +Pt 7.09026106 4.05705082 12.62024525 +Pt 2.86551418 6.49173141 12.62517327 +Pt 5.65973821 6.52714507 12.60745304 +Pt 8.49706461 6.5429451 12.56297269 +Pt 0.01362862 0.06049632 14.93395867 +Pt 2.82641524 0.01647505 14.88881952 +Pt 5.69843658 -0.03053931 14.8294086 +Pt 1.37917326 2.4241723 14.93444625 +Pt 4.23334077 2.3395635 14.98362401 +Pt 7.03494005 2.48945801 15.46314895 +Pt 2.83151668 4.91335511 15.1370676 +Pt 5.76559202 4.99298652 14.98157701 +Pt 8.55052818 4.90498482 14.82791745 +C 5.41355394 3.43761989 17.50170495 +C 6.42516842 4.17243112 16.69938579 +C 5.27693442 2.19135314 16.70253591 +H 5.67428219 3.28648607 18.55680369 +H 4.37552716 4.03701761 17.46057266 +H 7.21728584 4.68608561 17.24366592 +H 5.21752445 1.25191316 17.24994788 +C 2.26244737 5.32949715 18.13832686 +C 2.99604521 4.83506273 16.96229665 +H 1.34184225 5.86131875 17.87328013 +H 2.02539902 4.48111586 18.79423384 +H 2.91939791 6.00055999 18.70953873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 850, +label = "O=C=C[Pt] + C=[Pt] <=> O=C=C=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94037e-07,'m^2/(molecule*s)'), n=0.533069, Ea=(129.313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01993, dn = +|- 0.00254211, dEa = +|- 0.0160101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02101854 1.64576672 12.62194146 +Pt 2.84611398 1.64845023 12.60932045 +Pt 5.65003233 1.63979173 12.61520191 +Pt 1.39496003 4.10677424 12.64018119 +Pt 4.24024874 4.08018986 12.61423695 +Pt 7.08860851 4.09668988 12.62079345 +Pt 2.83098412 6.54327858 12.59213037 +Pt 5.65745377 6.52071376 12.62058833 +Pt 8.4966929 6.51866562 12.63858262 +Pt 0.00611837 0.01134056 14.92397787 +Pt 2.8245759 0.02800869 14.91382238 +Pt 5.68211114 0.00788862 14.91836092 +Pt 1.43219064 2.44562792 14.91813088 +Pt 4.17811244 2.41941629 15.08277965 +Pt 7.12762908 2.43790569 14.97672627 +Pt 2.83998365 4.9286008 14.91897654 +Pt 5.66330941 4.96139947 14.97353817 +Pt 8.52962456 4.93397923 15.14017784 +O 4.50391084 2.62180949 18.03694563 +C 6.09867304 3.52839546 16.36071501 +C 4.94001061 2.86186274 16.94990016 +H 6.94689946 4.02965182 17.12800109 +C 8.21398242 4.76814245 17.07281987 +H 7.85695689 5.64178929 17.61835898 +H 8.78968743 4.03199533 17.63426724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 851, +label = "OCO[Pt] + CN=[Pt] <=> N#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42311e-13,'m^2/(molecule*s)'), n=1.70278, Ea=(208.54,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10797, dn = +|- 0.0132101, dEa = +|- 0.0831971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 *4 N u0 p1 c0 {13,T} +13 *5 X u0 p0 c0 {12,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00196845 1.63130118 12.61131741 +Pt 2.82662618 1.6273411 12.60564564 +Pt 5.68087941 1.63907982 12.62221235 +Pt 1.4127846 4.07883177 12.6147823 +Pt 4.24157003 4.08644872 12.58542236 +Pt 7.08165693 4.05601748 12.63672019 +Pt 2.83676173 6.5430703 12.61508508 +Pt 5.66577764 6.53915721 12.6029672 +Pt 8.46633013 6.54836378 12.61956138 +Pt -0.06618412 -0.06234915 14.98203469 +Pt 2.88718778 -0.03131225 15.0765749 +Pt 5.64063806 -0.02674238 14.91950182 +Pt 1.42809941 2.5418539 14.98561836 +Pt 4.26356636 2.46852849 14.89654055 +Pt 7.06615449 2.46138122 15.03368145 +Pt 2.83173683 4.90020254 14.93162512 +Pt 5.65462852 4.88253558 14.9010577 +Pt 8.50002284 4.9274538 14.93402455 +O 6.59632165 3.96470372 18.25939731 +O 7.32380141 2.0377134 17.07727995 +C 6.41069083 2.58446777 17.98983234 +H 6.55566623 2.08096373 18.95394744 +H 5.38877601 2.38687142 17.62895113 +H 6.36862279 4.4600353 17.45128342 +N 1.3547857 0.85051007 15.9774078 +C 0.76052508 1.47961426 18.40528833 +H 1.80206625 1.31172651 18.18935016 +H 0.4549229 2.46640685 18.70987976 +H 0.14207426 0.62682257 18.63339326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 852, +label = "[Pt]N=C + N[Pt] <=> N=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06977e-09,'m^2/(molecule*s)'), n=1.35372, Ea=(42.3205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03387, dn = +|- 0.00429116, dEa = +|- 0.0270256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01421391 1.66028982 12.62468546 +Pt 2.86355471 1.65122073 12.58711266 +Pt 5.69963658 1.6551739 12.62936239 +Pt 1.44698707 4.10380632 12.59510075 +Pt 4.26365205 4.05994761 12.66154896 +Pt 7.10825085 4.08487884 12.62458215 +Pt 2.8171468 6.56482967 12.66188337 +Pt 5.65590537 6.53377565 12.55107804 +Pt 8.52494242 6.55696002 12.58672799 +Pt 0.08256698 0.01884951 14.91994568 +Pt 2.81872491 -0.00919584 14.84181255 +Pt 5.7441414 0.03327342 15.03523754 +Pt 1.52800194 2.49251349 14.90833306 +Pt 4.31822874 2.50341318 15.03513048 +Pt 7.26930456 2.56041836 15.02728782 +Pt 2.90327926 4.94353649 14.95264769 +Pt 5.72197307 4.96363471 14.92000354 +Pt 8.58671095 4.97797106 14.90807625 +N 7.0460547 2.43236332 17.03503736 +C 7.7763472 2.85721155 17.98165947 +H 8.70672599 3.39755196 17.80952449 +H 7.46492171 2.67837047 19.01292724 +N 4.94078486 1.2161982 16.52386406 +H 4.17708446 0.77588459 17.04090213 +H 5.96443879 1.8068306 17.08153942 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 853, +label = "O=CC=[Pt] + NC=[Pt] <=> NC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.5971e-14,'m^2/(molecule*s)'), n=1.87904, Ea=(84.5776,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05684, dn = +|- 0.00712207, dEa = +|- 0.0448546 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02054541 1.64445627 12.63275039 +Pt 2.83180292 1.63953375 12.59049821 +Pt 5.66356714 1.63870495 12.64616668 +Pt 1.42233676 4.08739045 12.58628115 +Pt 4.2510387 4.09436159 12.61283326 +Pt 7.07436104 4.09476441 12.60454019 +Pt 2.81014307 6.56168614 12.63915506 +Pt 5.65453281 6.51415724 12.62287567 +Pt 8.513335 6.56292301 12.62030641 +Pt 0.03544255 0.00424118 14.92746471 +Pt 2.82514451 0.01021332 14.9105652 +Pt 5.68859053 0.00874369 15.11949696 +Pt 1.43887562 2.46233092 14.92854596 +Pt 4.19348518 2.44810582 14.97554387 +Pt 7.14521525 2.49786574 15.02021841 +Pt 2.84951048 4.91486902 14.9157214 +Pt 5.68778632 4.90783539 15.08123799 +Pt 8.55077231 4.93674789 14.88105156 +O 4.24102874 3.1164007 17.97476511 +C 5.01884719 2.78648643 17.09185152 +C 6.20530402 3.50652384 16.53480585 +H 5.31529885 1.52909644 17.09567818 +H 6.84641533 3.95487633 17.30322867 +N 4.78751225 -0.45818374 17.91266958 +C 5.67491321 0.20738871 17.13383979 +H 4.92923766 -0.519973 18.91100734 +H 3.85442032 -0.6380078 17.56834505 +H 6.65192966 0.32205413 17.60732292 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 854, +label = "CN=[Pt] + N#[Pt] <=> N=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04675e-08,'m^2/(molecule*s)'), n=0.753261, Ea=(145.164,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02924, dn = +|- 0.00371334, dEa = +|- 0.0233865 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 N u0 p1 c0 {8,T} +8 *6 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00252709 1.62382356 12.61534463 +Pt 2.85328198 1.6402914 12.63503695 +Pt 5.65534743 1.63629253 12.59261035 +Pt 1.42464091 4.09149153 12.57494428 +Pt 4.25861417 4.09272574 12.62262176 +Pt 7.07324105 4.10041104 12.61143373 +Pt 2.83489008 6.5536095 12.62876014 +Pt 5.62595186 6.52067466 12.69158886 +Pt 8.50199632 6.55730832 12.61896152 +Pt 0.05828686 -0.04639334 15.15515166 +Pt 2.80053669 -0.02281848 14.94878721 +Pt 5.57676631 -0.0333739 15.01498911 +Pt 1.42310939 2.46313666 14.89322636 +Pt 4.14245828 2.40909462 15.0032423 +Pt 7.15027876 2.52191331 14.87224574 +Pt 2.81259982 4.89469568 14.90659046 +Pt 5.66789335 4.97046175 15.13215698 +Pt 8.53085819 4.93376738 14.89631183 +N 5.60310686 3.16958887 16.18161328 +C 5.85425526 2.74808252 17.47009715 +H 6.65665873 3.28216847 17.98186782 +H 4.98149134 2.50743922 18.07735203 +H 6.52335438 1.50850723 17.09259755 +N 7.00196284 0.86702884 16.0859221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 855, +label = "[Pt]CCC=[Pt] + vacantX <=> [Pt] + [Pt]CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.53372e-08,'m^2/(molecule*s)'), n=0.598019, Ea=(74.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04633, dn = +|- 0.00583468, dEa = +|- 0.0367466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 X u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {3,T} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00585684 1.62159742 12.58471897 +Pt 2.83221135 1.60424279 12.61037002 +Pt 5.67047823 1.62552542 12.58175298 +Pt 1.38092612 4.08374328 12.63954041 +Pt 4.27894417 4.08127546 12.6177762 +Pt 7.06579198 4.09104716 12.64734252 +Pt 2.84167833 6.52211244 12.58047716 +Pt 5.67838532 6.5108219 12.64658116 +Pt 8.49521764 6.53020696 12.60666553 +Pt 0.00874068 -0.01361072 14.90593446 +Pt 2.87930802 0.03197693 15.02139963 +Pt 5.72789747 -0.00157026 14.8982216 +Pt 1.45232505 2.39325487 14.93693736 +Pt 4.25683248 2.4058388 14.90601624 +Pt 7.10713502 2.39462734 14.90515312 +Pt 2.86796941 4.86476124 14.88882641 +Pt 5.61209424 4.81123333 15.18699925 +Pt 8.61261514 4.82914449 15.00534966 +C 6.49208489 5.73256955 17.61470894 +C 5.36483234 4.75527028 17.28859717 +C 7.1328897 5.80322611 16.22257627 +H 7.17308153 5.38793851 18.39898188 +H 6.11754648 6.72186518 17.88734534 +H 4.36251677 5.08991451 17.54365471 +H 5.55057107 3.73260413 17.60822864 +H 8.35153072 5.2256175 16.58593433 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 856, +label = "CCC=[Pt] + NN=[Pt] <=> NN[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.94084e-14,'m^2/(molecule*s)'), n=1.68685, Ea=(153.187,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02198, dn = +|- 0.00280116, dEa = +|- 0.0176417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {10,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01430576 1.65984925 12.66593727 +Pt 2.80653307 1.59737666 12.61739172 +Pt 5.69740563 1.67213698 12.56532303 +Pt 1.39638354 4.10654042 12.6787747 +Pt 4.26551484 4.1013067 12.56524771 +Pt 7.10536708 4.1043291 12.64646262 +Pt 2.87407056 6.5386905 12.56721521 +Pt 5.68519717 6.53066105 12.64224337 +Pt 8.50623007 6.56308288 12.59721234 +Pt 0.10161486 0.01004409 14.9474175 +Pt 2.90539024 0.0042583 15.09852014 +Pt 5.83457976 0.09521867 14.81019204 +Pt 1.48317228 2.45876811 14.97594175 +Pt 4.22987711 2.43045108 14.818106 +Pt 7.1711779 2.50450584 15.11255147 +Pt 2.93467455 4.92668833 14.92140478 +Pt 5.68910655 4.84275241 15.01024585 +Pt 8.69203227 5.01427381 15.01781287 +C 6.98253915 4.04547726 17.74980708 +C 6.28263064 4.20945686 19.0854609 +C 6.23858585 3.49813448 16.64632814 +H 8.0307964 3.74388309 17.81998987 +H 7.29421725 5.25583951 17.27051275 +H 6.1965792 3.24923265 19.60780375 +H 5.27623486 4.6152333 18.95573105 +H 6.84362256 4.88393633 19.73807433 +H 5.24554943 3.12928919 16.94416356 +N 8.90022682 6.64680987 17.55184317 +N 7.98723231 6.13676228 16.64851421 +H 8.50761361 7.42444467 18.07947589 +H 9.80960074 6.87608986 17.13913558 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 857, +label = "O=C[Pt] + OC#[Pt] <=> C$[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8877e-12,'m^2/(molecule*s)'), n=1.15145, Ea=(199.271,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01792, dn = +|- 0.00228773, dEa = +|- 0.0144081 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01805345 1.62371107 12.620563 +Pt 2.84129793 1.61996774 12.6294171 +Pt 5.67864956 1.62534969 12.60593136 +Pt 1.42653821 4.07133605 12.61012423 +Pt 4.25968146 4.07750547 12.5988393 +Pt 7.09245998 4.07667928 12.60126593 +Pt 2.85143901 6.53528384 12.61751166 +Pt 5.68139042 6.53662253 12.62794355 +Pt 8.48824863 6.54327191 12.63011341 +Pt -0.04755683 -0.07277039 15.02097636 +Pt 2.92253374 -0.05155612 15.11729424 +Pt 5.68142455 -0.01703056 14.94496997 +Pt 1.44874837 2.51627644 15.02046516 +Pt 4.30183598 2.44918579 14.93465155 +Pt 7.08427655 2.44509541 14.95365088 +Pt 2.85454665 4.8823359 14.92961019 +Pt 5.69153434 4.85392018 14.92682035 +Pt 8.51497409 4.89187122 14.93223635 +O 8.20477334 2.36988117 18.89336392 +C 8.17084066 1.64449875 17.99056178 +H 7.5322929 1.21027702 17.19871888 +O 1.25359758 0.895105 17.52325311 +C 1.39429107 0.81270039 16.04217567 +H 1.96757416 1.47878776 17.85570094 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 858, +label = "C=C=C[Pt] + O=C[Pt] <=> C=C=C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.84328e-14,'m^2/(molecule*s)'), n=0.541598, Ea=(189.216,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01596, dn = +|- 0.00203939, dEa = +|- 0.012844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03730653 1.64301382 12.5850649 +Pt 2.80245331 1.68002077 12.67146765 +Pt 5.58940499 1.65987478 12.63192378 +Pt 1.35591019 4.08637954 12.60928115 +Pt 4.2054654 4.10891248 12.64850804 +Pt 7.01592995 4.10328098 12.61027975 +Pt 2.78412456 6.5617235 12.57152556 +Pt 5.62443462 6.50871093 12.64917143 +Pt 8.45336971 6.55015753 12.5858229 +Pt -0.10056418 0.04514022 14.91040472 +Pt 2.73135357 0.03871993 14.92437792 +Pt 5.55971482 0.0306576 14.92624655 +Pt 1.28047751 2.48566156 15.0425591 +Pt 3.99521375 2.46076474 15.1155075 +Pt 7.04445675 2.42979234 14.87072359 +Pt 2.69492782 4.99439693 14.87939634 +Pt 5.5413617 5.06291078 15.20099018 +Pt 8.41356502 4.99084113 14.92779673 +C 3.95574504 3.00595167 17.25059353 +C 5.07317917 3.58777728 16.63403583 +C 6.40138013 3.47622937 16.40451564 +H 4.13146309 2.15645817 17.90043278 +H 3.08742785 3.60413644 17.47859445 +H 7.40531101 3.39313855 17.51007447 +O 9.10075424 3.69404936 18.84179303 +C 8.5482897 3.19415767 17.94084449 +H 8.98724451 2.58127257 17.13602687 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 859, +label = "[Pt]CCC=[Pt] + NC#[Pt] <=> [Pt]CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71632e-09,'m^2/(molecule*s)'), n=0.587859, Ea=(144.835,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03127, dn = +|- 0.00396746, dEa = +|- 0.024987 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {14,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {6,S} +15 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0046001 1.62727627 12.61615277 +Pt 2.85003935 1.61329735 12.58168261 +Pt 5.69595454 1.60109889 12.66600672 +Pt 1.43141008 4.0722084 12.59737428 +Pt 4.27098464 4.06666306 12.60956297 +Pt 7.06579973 4.05280583 12.67233046 +Pt 2.83161776 6.52614062 12.63295718 +Pt 5.68967947 6.50207523 12.59601292 +Pt 8.53599685 6.52979856 12.63473571 +Pt 0.08017043 -0.02112205 14.90483835 +Pt 2.89523744 -0.03769044 14.91597698 +Pt 5.69234988 -0.05081458 15.17889164 +Pt 1.45638575 2.39678684 14.89663767 +Pt 4.28196538 2.37250924 14.90616364 +Pt 7.12375404 2.40645808 15.16173311 +Pt 2.82360394 4.80501336 14.96050868 +Pt 5.73442952 4.84270546 15.11578847 +Pt 8.51939227 4.84647424 14.91468495 +C 6.06238834 1.35454382 17.81783762 +C 7.19188163 2.21101019 17.24973753 +C 5.87527492 0.0046277 17.17737865 +H 6.23737418 1.21208148 18.90057705 +H 5.11004039 1.90746372 17.74541181 +H 8.16996087 1.77093554 17.461749 +H 7.16659968 3.22691605 17.64867591 +H 5.14545676 -0.6326426 17.69091272 +N 3.88496539 5.90261295 17.43388517 +C 4.20328408 5.63295707 16.18101492 +H 4.61098865 6.25453483 18.05636235 +H 2.85143118 6.56277134 17.42169143 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 860, +label = "CC[Pt] + [Pt]C#N <=> CCC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5053e-10,'m^2/(molecule*s)'), n=0.188986, Ea=(136.051,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01452, dn = +|- 0.00185731, dEa = +|- 0.0116973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,T} +10 *2 C u0 p0 c0 {9,T} {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 N u0 p1 c0 {4,T} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01081847 1.6104593 12.60230031 +Pt 2.84192401 1.62665485 12.57883928 +Pt 5.67583597 1.62360396 12.58257076 +Pt 1.45645122 4.07671801 12.61463092 +Pt 4.27735274 4.08745967 12.64474571 +Pt 7.05476889 4.08440711 12.64033284 +Pt 2.85876503 6.52845073 12.60977942 +Pt 5.67386056 6.51666539 12.62280912 +Pt 8.50836707 6.51923462 12.57687489 +Pt 0.06170766 -0.00586453 14.99674495 +Pt 2.90068841 0.00776213 14.89118495 +Pt 5.6743188 -0.01028152 14.89359989 +Pt 1.42075718 2.38245311 14.93643642 +Pt 4.27582885 2.40725975 14.90323914 +Pt 7.11043762 2.39051805 14.92746371 +Pt 2.7081179 4.8151216 14.93519579 +Pt 5.77766048 4.85589086 15.14640181 +Pt 8.50791421 4.85842377 14.89609799 +C 5.73934069 4.12342817 18.4614685 +C 6.02908795 5.3203592 17.60155471 +H 6.05686631 3.19383692 17.9899331 +H 4.68607625 4.05136348 18.72683782 +H 6.31699342 4.24453757 19.3878492 +H 7.05651893 5.39442901 17.24779762 +H 5.72698563 6.28369544 18.00557061 +N 3.31454791 5.3609157 16.96397682 +C 4.38063919 5.62143245 16.39670935 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 861, +label = "C=C(O)[Pt] + CC(=O)[Pt] <=> C=C(O)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.66535e-16,'m^2/(molecule*s)'), n=0.968558, Ea=(103.805,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01626, dn = +|- 0.00207864, dEa = +|- 0.0130912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01136189 1.66618939 12.63850966 +Pt 2.83502205 1.64246823 12.56658395 +Pt 5.69127898 1.6609927 12.60334187 +Pt 1.4423117 4.09628313 12.56596692 +Pt 4.29754763 4.11443378 12.63505328 +Pt 7.06871551 4.10390974 12.65955605 +Pt 2.8564506 6.55504616 12.58039923 +Pt 5.68626934 6.50591128 12.66573883 +Pt 8.50959669 6.56421165 12.56359427 +Pt 0.0507334 0.01950844 14.90719591 +Pt 2.88038202 0.04991962 14.90991787 +Pt 5.70039544 0.02346041 14.89470814 +Pt 1.48111091 2.47526463 14.92290567 +Pt 4.24972957 2.46470898 14.87246207 +Pt 7.14723869 2.43058036 15.05711437 +Pt 2.87434679 4.93413631 14.88524636 +Pt 5.70265282 4.93254202 15.38865602 +Pt 8.5912621 4.96079072 14.82401251 +O 7.81649062 4.77624781 17.45630671 +C 6.72913258 2.64916765 17.16989376 +C 6.74219896 4.06905328 17.00031782 +H 5.76994426 2.16333047 17.30706671 +H 7.52503005 2.21951853 17.78350768 +H 8.46668881 4.17273378 17.86131245 +O 5.49980637 6.30372022 17.99997662 +C 4.01436906 4.4177133 18.09021221 +C 5.14626185 5.25276513 17.53237866 +H 3.91270265 3.45070132 17.60593506 +H 4.18447823 4.29911315 19.1645646 +H 3.09081181 4.98665386 17.9434352 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 862, +label = "[Pt]CCC=[Pt] + CCO[Pt] <=> [Pt]CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66323e-14,'m^2/(molecule*s)'), n=1.56804, Ea=(43.9004,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02028, dn = +|- 0.00258647, dEa = +|- 0.0162895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00660536 1.61587821 12.64141255 +Pt 2.84550756 1.62676711 12.57990247 +Pt 5.69766753 1.62101919 12.64430008 +Pt 1.42800277 4.0784663 12.59709107 +Pt 4.24569641 4.0818182 12.60339397 +Pt 7.08336654 4.07220817 12.58170784 +Pt 2.84512543 6.52869698 12.63768248 +Pt 5.65249809 6.55869096 12.62247732 +Pt 8.52359758 6.56081803 12.61355133 +Pt 0.00230532 0.0077201 15.11964246 +Pt 2.85307694 -0.00448422 14.94011372 +Pt 5.70769056 0.02089031 15.08282334 +Pt 1.44072631 2.39275005 14.8880994 +Pt 4.28206246 2.39926494 14.90057267 +Pt 7.1185297 2.56383703 15.07136971 +Pt 2.86187382 4.7663181 14.92351516 +Pt 5.70143334 4.92538712 14.88687441 +Pt 8.50274311 4.93659158 14.87444807 +C 7.04757985 1.16074169 17.65567155 +C 7.27072114 2.59242119 17.15627191 +C 7.08604146 0.11916802 16.56998016 +H 7.80623452 0.89564577 18.40921259 +H 6.07150037 1.07401391 18.1531932 +H 8.26913388 2.96391792 17.39148127 +H 6.52570559 3.29327913 17.53001903 +H 7.00896538 -1.17552069 17.00100021 +O 2.66980269 4.97113388 17.09475869 +C 3.63820688 4.40368619 17.99643999 +C 3.14599789 4.52533588 19.43204937 +H 3.77162742 3.35334693 17.7138168 +H 4.60524679 4.90992324 17.86275362 +H 3.00651745 5.57277776 19.7115365 +H 2.19607382 4.00162522 19.55877222 +H 3.88100088 4.08948217 20.11409458 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 863, +label = "CC(C)[Pt] + O[Pt] <=> O=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.94278e-17,'m^2/(molecule*s)'), n=1.36985, Ea=(134.682,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03421, dn = +|- 0.00433345, dEa = +|- 0.027292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 O u0 p2 c0 {13,S} {14,S} +13 *3 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 O u0 p2 c0 {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02706906 1.62851558 12.63300218 +Pt 2.81922537 1.6317226 12.58333491 +Pt 5.6658128 1.6274862 12.63101852 +Pt 1.39715274 4.07699 12.58058037 +Pt 4.24504599 4.07721771 12.58016155 +Pt 7.06718701 4.06229267 12.61000766 +Pt 2.82094202 6.53153517 12.59569876 +Pt 5.62951103 6.55997506 12.63561535 +Pt 8.50321667 6.5587169 12.63613467 +Pt 0.03309453 -0.09448129 14.98476424 +Pt 2.81047946 -0.02139152 14.93594444 +Pt 5.58763229 -0.10010534 14.97854042 +Pt 1.39389002 2.41149091 14.9064351 +Pt 4.21928744 2.41120933 14.90174462 +Pt 7.04840209 2.57054112 15.03425167 +Pt 2.80964474 4.80330289 14.88092769 +Pt 5.63651439 4.89020869 14.92075906 +Pt 8.47482074 4.88497541 14.92198574 +C 8.28929677 2.26007408 18.26762802 +C 5.71903106 2.16942559 18.24959766 +C 6.9993378 2.54763622 17.4994966 +H 8.27167172 2.82651832 19.20667189 +H 9.17236394 2.57213616 17.70556522 +H 8.39012185 1.20001559 18.50801785 +H 5.72135228 1.11950459 18.54843349 +H 5.6484951 2.78772666 19.1527779 +H 4.82509794 2.35466592 17.64909533 +H 6.9604795 3.61115704 17.25880005 +O 7.05445742 0.1127038 16.42251644 +H 7.03440988 1.44164018 16.68262462 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 864, +label = "[Pt]C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.06607e-20,'m^2/(molecule*s)'), n=2.36873, Ea=(45.7576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03314, dn = +|- 0.004201, dEa = +|- 0.0264578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01870374 1.65896969 12.62573481 +Pt 2.85265293 1.66008972 12.59212292 +Pt 5.67755707 1.65256997 12.68437084 +Pt 1.44458351 4.09714891 12.5691983 +Pt 4.27126457 4.07864447 12.6545328 +Pt 7.07958547 4.09010936 12.61000491 +Pt 2.81824939 6.57568925 12.63541046 +Pt 5.65170527 6.51901678 12.60825843 +Pt 8.51933809 6.57812831 12.59381565 +Pt 0.04241218 0.04995192 14.93620441 +Pt 2.82758965 0.02228879 14.86817164 +Pt 5.7208457 -0.01543585 15.11684312 +Pt 1.42376879 2.48736174 14.90661651 +Pt 4.19813186 2.45291292 15.03676041 +Pt 7.17666898 2.57567608 15.12482939 +Pt 2.88768414 4.95378463 14.91041776 +Pt 5.74208653 4.97869811 15.07614617 +Pt 8.59479382 4.96735972 14.83250482 +C 5.69759335 3.1437992 17.51224345 +C 6.53437895 3.95397386 16.67257694 +C 4.70541559 2.46214562 16.86636012 +H 5.93139 2.98863682 18.56374885 +H 7.34127721 4.47078979 17.19473212 +O 6.61173842 -0.01050545 17.93276788 +C 5.48039674 -0.01156715 17.15563702 +H 4.79476082 -0.76971697 17.54617311 +H 4.86644351 1.03773377 17.28367731 +H 7.30172775 0.51953316 17.49287089 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 865, +label = "CN[Pt] + [Pt]N=O <=> CN=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.22761e-07,'m^2/(molecule*s)'), n=0.420431, Ea=(140.37,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02038, dn = +|- 0.0025991, dEa = +|- 0.0163691 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01917169 1.64160261 12.64316024 +Pt 2.80686424 1.62019394 12.54630171 +Pt 5.6755686 1.65901036 12.61042908 +Pt 1.43066021 4.09448921 12.58190022 +Pt 4.24761671 4.1218875 12.59134014 +Pt 7.08589972 4.11455568 12.60095173 +Pt 2.79617503 6.57997758 12.67687099 +Pt 5.65077823 6.49447174 12.64816406 +Pt 8.52448899 6.58044522 12.62123336 +Pt 0.06814369 -0.01935776 14.95532942 +Pt 2.81980108 -0.00444501 14.89987643 +Pt 5.72477063 0.07867371 15.12775507 +Pt 1.46300646 2.46664576 14.92006656 +Pt 4.14838831 2.47156922 14.7948103 +Pt 7.25243796 2.51885037 14.95083559 +Pt 2.86248938 4.9345762 14.94427189 +Pt 5.69102515 4.8351018 15.16263337 +Pt 8.58803148 4.9797334 14.87322454 +N 6.287708 3.36653784 16.53598025 +C 7.02686992 3.883743 17.69542542 +H 7.82935214 4.58152985 17.42723362 +H 6.32302788 4.39842205 18.35893529 +H 7.46952977 3.03956936 18.23854808 +H 5.65977854 1.96764821 16.95912743 +O 5.13048645 0.27981165 17.95906651 +N 5.45098493 0.85370107 16.93525789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 866, +label = "NN[Pt] + O=C[Pt] <=> O=C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49126e-18,'m^2/(molecule*s)'), n=2.4069, Ea=(-5.1367,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01033, dn = +|- 0.00132349, dEa = +|- 0.00833533 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01771052 1.63562241 12.61710174 +Pt 2.82480251 1.63197529 12.57966839 +Pt 5.66718371 1.62012459 12.65688444 +Pt 1.40773657 4.08600946 12.59106848 +Pt 4.2374561 4.08761978 12.58492704 +Pt 7.06849733 4.05589805 12.62424811 +Pt 2.80551088 6.5466068 12.62850253 +Pt 5.66128039 6.53590208 12.57181141 +Pt 8.50720036 6.55193989 12.62110512 +Pt -0.00353101 -0.01247747 14.90270154 +Pt 2.79737724 -0.0031443 14.91298681 +Pt 5.62230256 -0.04899939 15.13802866 +Pt 1.4190743 2.44502552 14.90985966 +Pt 4.21679955 2.45078184 14.90318562 +Pt 7.07522299 2.48116229 15.04451754 +Pt 2.82360648 4.88452985 14.92050822 +Pt 5.63247828 4.92127373 14.90742726 +Pt 8.47757485 4.90219355 14.904791 +N 6.6086978 3.3814172 17.93010999 +N 7.05516037 2.3193967 17.14744633 +H 7.25755667 4.16816441 17.94998383 +H 5.69276543 3.68715734 17.61168086 +H 8.02107173 2.1364406 17.42890584 +O 5.20014155 -0.73174948 17.95966798 +C 5.66285825 0.01068261 17.15814519 +H 6.3095551 1.08821231 17.34253928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 867, +label = "[Pt]CCC#[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.78443e-11,'m^2/(molecule*s)'), n=0.816249, Ea=(128.045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05045, dn = +|- 0.0063415, dEa = +|- 0.0399386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 *3 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01548711 1.64909098 12.70460738 +Pt 2.83815704 1.62219232 12.62952705 +Pt 5.6975256 1.67872864 12.64675832 +Pt 1.41644172 4.11448264 12.59145328 +Pt 4.24759459 4.10470708 12.58809338 +Pt 7.10064607 4.09300152 12.58929584 +Pt 2.85932936 6.58410322 12.64022149 +Pt 5.66195431 6.57849349 12.60120614 +Pt 8.52148051 6.57654807 12.59770265 +Pt -0.00713436 0.10974563 15.10958051 +Pt 2.91608126 0.06820168 15.02485927 +Pt 5.71237952 0.10358631 14.95358177 +Pt 1.4466976 2.55018352 14.92682887 +Pt 4.244164 2.49915718 14.92466552 +Pt 7.10392993 2.59583931 15.19568772 +Pt 2.82663297 4.95811698 14.91669643 +Pt 5.61411343 4.90401475 14.85188041 +Pt 8.53661715 5.00188035 14.95336418 +C 7.1577374 4.77037175 17.47643734 +C 7.03594609 3.24104407 17.20945756 +C 6.89869661 5.60156634 16.21507636 +H 6.44044415 5.04871907 18.26063011 +H 8.1551478 5.01405321 17.86032321 +H 7.8434257 2.69558559 17.69846354 +H 6.06921455 2.86897907 17.54994151 +O 0.14361183 -0.07510683 18.10403508 +C 0.50046927 -0.19430571 16.9871753 +H 1.80984851 -0.71166704 16.74056794 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 868, +label = "[Pt]CCC=[Pt] + CC(=O)[Pt] <=> [Pt]=CCC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.54789e-12,'m^2/(molecule*s)'), n=0.465547, Ea=(168.32,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00984, dn = +|- 0.00126146, dEa = +|- 0.00794465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00343049 1.62341721 12.66364875 +Pt 2.83895838 1.6326691 12.59752515 +Pt 5.69951904 1.62961133 12.67011225 +Pt 1.40935919 4.06521602 12.58303223 +Pt 4.26884709 4.07023143 12.57394162 +Pt 7.08460401 4.06786281 12.60793546 +Pt 2.8415333 6.54114238 12.61193793 +Pt 5.64867812 6.55934653 12.63292998 +Pt 8.51961382 6.56065956 12.61794659 +Pt -0.02570012 -0.05307607 15.12461081 +Pt 2.84193055 -0.01754657 14.93486715 +Pt 5.69178527 -0.06480664 15.07619867 +Pt 1.46057625 2.41635213 14.97469626 +Pt 4.25735266 2.41442004 14.92485278 +Pt 7.12050082 2.52298175 15.09847055 +Pt 2.85537082 4.80804343 14.83714203 +Pt 5.67062018 4.91149198 14.90682619 +Pt 8.51377004 4.9188458 14.89496633 +C 6.94390235 1.03252419 17.63163007 +C 7.16928201 2.38961608 17.04466298 +C 7.03842577 -0.10064589 16.63218975 +H 7.63216416 0.83867634 18.47078312 +H 5.935512 1.03148843 18.08111506 +H 6.9201384 3.25843971 17.65885086 +H 8.64804625 2.49995139 17.28849976 +H 7.06128901 -1.06520257 17.14096173 +O 1.58395875 1.30324199 18.20576787 +C 1.84807775 3.71666848 18.205762 +C 1.25638231 2.39007115 17.79760956 +H 1.73866098 3.80452284 19.29267052 +H 2.91182444 3.72362163 17.95887908 +H 1.34305065 4.53962115 17.70516083 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 869, +label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.68004e-08,'m^2/(molecule*s)'), n=0.419521, Ea=(23.342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02027, dn = +|- 0.00258482, dEa = +|- 0.0162791 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} {11,vdW} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *1 X u0 p0 c0 {7,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,D} {10,S} {11,vdW} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00605742 1.62114371 12.6728608 +Pt 2.84118116 1.63042863 12.58313037 +Pt 5.69049817 1.64098393 12.62594329 +Pt 1.42711685 4.07970104 12.57377992 +Pt 4.25888793 4.08045873 12.58847066 +Pt 7.09325436 4.0616147 12.60839341 +Pt 2.85577689 6.54183734 12.62331919 +Pt 5.65194706 6.55107038 12.62877479 +Pt 8.50021044 6.53920853 12.56829987 +Pt 0.04017873 -0.05675564 15.08140173 +Pt 2.87279088 -0.00414002 14.91945859 +Pt 5.65786009 -0.01932164 14.89503568 +Pt 1.45925068 2.45370543 14.90275333 +Pt 4.24989408 2.44365591 14.91585594 +Pt 7.08563211 2.47878377 15.0705098 +Pt 2.84057221 4.87395706 14.9045275 +Pt 5.69028301 4.89519719 14.89786481 +Pt 8.52798813 4.92046855 14.88829454 +O 8.36416104 4.21620037 18.30276675 +C 7.05653376 2.37437263 17.20879816 +C 7.7147435 3.40639316 17.77913717 +H 6.04061996 2.24043244 17.58292378 +H 7.72242635 1.31238994 17.34180765 +N -0.12673415 0.04985412 17.08668503 +C 0.14718206 -0.83711161 17.95178171 +H 0.56813371 -1.81267147 17.6962341 +H -0.04134564 -0.62207958 19.00752409 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 870, +label = "O=C=C[Pt] + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41471e-13,'m^2/(molecule*s)'), n=1.3078, Ea=(104.19,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04671, dn = +|- 0.00588223, dEa = +|- 0.0370461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} {9,vdW} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01178508 1.62825066 12.65356138 +Pt 2.83599219 1.63387684 12.58136209 +Pt 5.68192006 1.64441353 12.62635592 +Pt 1.41777114 4.08455226 12.57782012 +Pt 4.25202073 4.08514626 12.59141003 +Pt 7.08485034 4.06305969 12.61964639 +Pt 2.84386204 6.54197658 12.61302466 +Pt 5.64931613 6.54748099 12.61927588 +Pt 8.49354884 6.53693844 12.56936795 +Pt 0.02976891 -0.03878884 14.99572636 +Pt 2.8606442 0.00165533 14.91324888 +Pt 5.64044369 -0.0169173 14.89214562 +Pt 1.44766381 2.46344269 14.89873635 +Pt 4.23583361 2.4517792 14.91703125 +Pt 7.07287211 2.47745943 15.07710584 +Pt 2.82974835 4.88314603 14.91190242 +Pt 5.67743238 4.89437545 14.91121626 +Pt 8.51168479 4.92203311 14.90495276 +O 8.42214947 4.00417888 18.40802284 +C 7.06597198 2.27713827 17.197628 +C 7.75158894 3.24951892 17.83493834 +H 6.05486887 2.1423537 17.58404001 +O -0.04139592 0.07661768 17.12152374 +H -0.55190775 -0.69271547 17.4234726 +H -0.75301372 1.17559179 17.28840176 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 871, +label = "CC(O)=[Pt] + NC#[Pt] <=> NC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.30652e-08,'m^2/(molecule*s)'), n=0.240592, Ea=(194.384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05601, dn = +|- 0.00702137, dEa = +|- 0.0442204 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02636964 1.6181989 12.73499397 +Pt 2.83045775 1.63570963 12.58635489 +Pt 5.68969553 1.64159353 12.63325975 +Pt 1.42645157 4.07467793 12.58478379 +Pt 4.25380578 4.08129155 12.57991485 +Pt 7.1038421 4.0488133 12.61275431 +Pt 2.86618828 6.54713968 12.6339793 +Pt 5.65580648 6.55724762 12.61244671 +Pt 8.5074844 6.53297449 12.56722958 +Pt 0.07202306 -0.05857425 15.17417263 +Pt 2.88690967 -0.00676519 14.90514952 +Pt 5.66786701 -0.02352382 14.89015886 +Pt 1.44813295 2.45025781 14.93609756 +Pt 4.24144797 2.44046381 14.90855287 +Pt 7.08007797 2.47078258 15.19890912 +Pt 2.84361603 4.87523336 14.91076353 +Pt 5.69720566 4.88456694 14.85174983 +Pt 8.53382294 4.91660087 14.90185429 +O 7.39265062 3.6503912 17.77801079 +C 6.54555489 1.43667413 17.96155489 +C 6.92232299 2.55091773 17.14621463 +H 6.44244106 1.64470716 19.0323714 +H 5.73376099 0.83025473 17.56191303 +H 7.49470125 0.64382409 17.77010264 +H 7.3075707 3.52903186 18.74253862 +N 1.11077377 -0.7865474 17.79109147 +C 0.14417976 -0.23422373 17.09277444 +H 1.93383607 -1.21474162 17.35777399 +H 1.05588343 -0.81581809 18.80313616 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 872, +label = "NC=[Pt] + NN=[Pt] <=> NN=CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.66476e-12,'m^2/(molecule*s)'), n=1.2095, Ea=(111.797,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02227, dn = +|- 0.00283746, dEa = +|- 0.0178702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {5,S} {7,S} {8,S} +3 N u0 p1 c0 {4,S} {9,S} {10,S} +4 *2 N u0 p1 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01122271 1.64956603 12.63076184 +Pt 2.82856663 1.63496002 12.56941563 +Pt 5.68418677 1.6525505 12.62112584 +Pt 1.42683791 4.09281947 12.57985526 +Pt 4.26698502 4.10484969 12.62961605 +Pt 7.07647379 4.08462672 12.6425492 +Pt 2.8388009 6.55173969 12.59710079 +Pt 5.67011642 6.50771379 12.64941256 +Pt 8.49689056 6.55715446 12.57906393 +Pt 0.0094132 0.01397275 14.93157646 +Pt 2.83945373 0.04073452 14.93015666 +Pt 5.65941836 0.00789049 14.92057945 +Pt 1.43502921 2.47764988 14.92375928 +Pt 4.20706734 2.45214642 14.8871584 +Pt 7.0753439 2.47401744 15.04891853 +Pt 2.82230419 4.92843383 14.92001784 +Pt 5.66485538 4.94987938 15.12559314 +Pt 8.53905756 4.96079697 14.87755489 +N 4.73329735 4.4197413 17.86148874 +C 5.82272774 4.62292601 17.09415141 +H 4.82184223 4.34459877 18.86568023 +H 3.90420203 4.0175656 17.44476631 +H 6.62501826 5.146559 17.61739963 +N 7.9867906 2.92897831 17.73677446 +N 6.92326588 2.93153448 16.97720796 +H 8.10233176 3.67841587 18.41993825 +H 8.83368669 2.45412194 17.41073457 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 873, +label = "C=[Pt] + ON=[Pt] <=> N#[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.32134e-09,'m^2/(molecule*s)'), n=1.19375, Ea=(134.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03147, dn = +|- 0.00399166, dEa = +|- 0.0251393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00369686 1.63765973 12.6250703 +Pt 2.84051634 1.61484682 12.61407263 +Pt 5.69450569 1.64180795 12.63809905 +Pt 1.42282611 4.07329408 12.61121682 +Pt 4.25842066 4.07883482 12.58497468 +Pt 7.08660175 4.05379191 12.6373736 +Pt 2.84415346 6.53912469 12.60979135 +Pt 5.68331191 6.53960044 12.61344358 +Pt 8.47116764 6.5510124 12.61942204 +Pt -0.06860679 -0.08917468 14.93201807 +Pt 2.94817332 -0.06718855 15.1735154 +Pt 5.65474486 -0.03194638 14.91831319 +Pt 1.45812793 2.5571192 14.93815853 +Pt 4.28164607 2.44822643 14.90765544 +Pt 7.10895687 2.433679 15.1704996 +Pt 2.85618274 4.88911898 14.90856997 +Pt 5.68124884 4.87433724 14.90714428 +Pt 8.51736077 4.92627569 14.91354872 +C 7.36289544 2.29802126 17.06506342 +H 6.81486362 1.55675944 17.6412403 +H 7.79409413 3.1219382 17.62509452 +O 0.74109238 1.24868751 17.53524747 +N 1.33737416 0.86382323 15.9424745 +H 0.47334856 0.35709302 17.831504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 874, +label = "[Pt]=CCC=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.5851e-08,'m^2/(molecule*s)'), n=0.608341, Ea=(93.0785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02341, dn = +|- 0.00298173, dEa = +|- 0.0187789 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {15,S} +11 C u0 p0 c0 {9,D} {10,S} {14,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00168371 1.64649122 12.66722392 +Pt 2.81376507 1.63797203 12.61562976 +Pt 5.67082099 1.60707654 12.61036127 +Pt 1.41592065 4.06412892 12.62509069 +Pt 4.27214028 4.06887432 12.56337588 +Pt 7.1085002 4.1049425 12.59881311 +Pt 2.84820349 6.53848479 12.61369542 +Pt 5.65677532 6.57267018 12.6116893 +Pt 8.54010698 6.52110501 12.6861156 +Pt 0.0280151 -0.04960587 15.04987746 +Pt 2.88024575 -0.02946638 14.93404779 +Pt 5.77244699 -0.05551814 15.12658374 +Pt 1.45119056 2.3722521 15.07789542 +Pt 4.24689521 2.39607962 14.9054623 +Pt 7.0038779 2.55194242 14.92968811 +Pt 2.88322105 4.81270281 14.85084426 +Pt 5.6658567 4.94331645 14.86844931 +Pt 8.55930505 4.90426737 15.0424072 +C 7.24162331 1.30780163 17.47026983 +C 6.69580213 2.45380086 16.8362036 +C 7.23505916 0.0574584 16.6475767 +H 7.01181268 1.16696087 18.53322644 +H 8.47129355 1.77718369 17.47083994 +H 6.30794569 3.28817993 17.41514626 +H 7.23999043 -0.85289192 17.24983522 +O 0.18986905 4.61455924 17.21864604 +C 0.93072699 3.68867859 17.71856497 +C 1.37661354 2.51524508 17.10035386 +H 1.10220032 3.79043008 18.80121 +H 2.09364778 1.92002075 17.66388519 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 875, +label = "CC(C)[Pt] + OCO[Pt] <=> CC(C)=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96246e-19,'m^2/(molecule*s)'), n=2.66208, Ea=(53.7337,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02474, dn = +|- 0.00314859, dEa = +|- 0.0198297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01716322 1.63104783 12.6627898 +Pt 2.83906979 1.6287802 12.57561741 +Pt 5.69172311 1.63759533 12.62387696 +Pt 1.42248712 4.07924083 12.57463756 +Pt 4.2623218 4.08189132 12.58318386 +Pt 7.09268953 4.04505073 12.64195847 +Pt 2.85011519 6.5384698 12.60296425 +Pt 5.65652971 6.54405214 12.61518488 +Pt 8.49703524 6.53045965 12.56685107 +Pt 0.06045023 -0.04586697 14.96972497 +Pt 2.88965495 0.00262354 14.91234073 +Pt 5.67459579 -0.00518585 14.88458251 +Pt 1.45826302 2.45677946 14.89224473 +Pt 4.25967249 2.44748518 14.89409208 +Pt 7.09763509 2.52001367 15.21067178 +Pt 2.85069115 4.8793248 14.89432147 +Pt 5.70376431 4.89175519 14.90794101 +Pt 8.54055183 4.9318074 14.90713965 +C 8.03347835 3.40644673 17.97198626 +C 5.7970789 2.2355081 17.96660104 +C 7.10669809 2.45639279 17.24754365 +H 8.06134851 3.15834565 19.04189921 +H 7.6608346 4.43838251 17.89110817 +H 9.05174727 3.38451067 17.58191763 +H 5.19611609 1.44299367 17.5184949 +H 5.99597498 1.97042214 19.01509327 +H 5.20398382 3.1600509 17.98548108 +H 7.77347262 1.21445823 17.20442921 +O 0.82334086 -1.55578807 18.36954932 +O -0.07253939 0.22070575 17.13918774 +C -0.34282815 -0.81197087 18.08873186 +H -1.06924814 -1.52924096 17.69679494 +H -0.73190755 -0.31529897 18.98797574 +H 1.50065263 -0.94145412 18.69067531 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 876, +label = "NC=[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.60021e-13,'m^2/(molecule*s)'), n=1.50951, Ea=(81.7311,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01677, dn = +|- 0.00214287, dEa = +|- 0.0134957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03215962 1.61968834 12.72628936 +Pt 2.81650785 1.64655937 12.58219059 +Pt 5.6734463 1.65273613 12.63724716 +Pt 1.40437966 4.08983357 12.58304879 +Pt 4.23679447 4.09218876 12.58126736 +Pt 7.08978783 4.06214807 12.61269605 +Pt 2.84847312 6.5595131 12.6441131 +Pt 5.64991979 6.56145466 12.59168176 +Pt 8.49803811 6.54175931 12.57184214 +Pt -0.01919701 0.05061091 15.07288616 +Pt 2.83821105 0.02431122 14.8950425 +Pt 5.60223653 0.00831683 14.91445221 +Pt 1.42433116 2.51006805 14.93358973 +Pt 4.20312526 2.47105523 14.9145367 +Pt 7.02000042 2.50369104 15.18449624 +Pt 2.79553577 4.9025971 14.90827687 +Pt 5.64630412 4.92346953 14.84248383 +Pt 8.47722123 4.93986142 14.92817994 +N 7.14649431 1.83625769 18.02000507 +C 6.72687646 2.66040165 17.12101326 +H 6.88932064 2.0445052 18.98265526 +H 7.86063733 0.80253143 17.61894632 +H 6.13267525 3.52048117 17.44217417 +N 1.15737138 -0.3363825 17.70735617 +N 0.08569914 -0.01077998 17.02883469 +H 1.33302982 0.15416678 18.58228143 +H 1.95486933 -0.73304468 17.199914 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 877, +label = "NC[Pt] + OO[Pt] <=> NC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32358e-19,'m^2/(molecule*s)'), n=2.65317, Ea=(50.668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0167, dn = +|- 0.002134, dEa = +|- 0.0134399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01276153 1.62819606 12.58391131 +Pt 2.84288595 1.60916432 12.61475626 +Pt 5.67474143 1.6280093 12.59439965 +Pt 1.43466896 4.0753934 12.57353031 +Pt 4.28177268 4.09345778 12.62963051 +Pt 7.07875618 4.08353572 12.62277556 +Pt 2.84117055 6.52830027 12.58374234 +Pt 5.68148342 6.51651504 12.63534073 +Pt 8.49625378 6.53735838 12.61131533 +Pt -0.00010935 -0.0079342 14.90392188 +Pt 2.87503164 0.00185764 14.97016031 +Pt 5.70838222 -0.01785771 14.91929401 +Pt 1.42277394 2.44811336 14.92330295 +Pt 4.26658109 2.43351506 14.91092771 +Pt 7.11155935 2.41229245 14.92154011 +Pt 2.82889619 4.88509303 14.91901596 +Pt 5.66155104 4.84818395 15.0943716 +Pt 8.53967947 4.86760373 14.89535195 +N 4.63409871 4.7451504 17.91721882 +C 5.76692224 4.75610949 17.18320576 +H 6.48614 4.02911529 17.56199464 +H 6.34997735 5.96529876 17.13400162 +H 4.45532065 4.03136792 18.61141738 +H 3.85192694 5.33142452 17.6578043 +O 2.0473148 0.66789757 17.93999356 +O 2.76694103 -0.32711489 17.14336427 +H 1.39072126 1.00385826 17.28889141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 878, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.48796e-06,'m^2/(molecule*s)'), n=-0.318862, Ea=(211.38,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02934, dn = +|- 0.0037254, dEa = +|- 0.0234625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00419595 1.65028754 12.61759865 +Pt 2.84384666 1.65065651 12.61687812 +Pt 5.66697726 1.6345956 12.61847536 +Pt 1.41937463 4.09548508 12.58758701 +Pt 4.25803169 4.10719138 12.60039963 +Pt 7.0732379 4.10609605 12.60161337 +Pt 2.81500449 6.56281111 12.63218799 +Pt 5.6659567 6.52365111 12.61695536 +Pt 8.51605153 6.56124861 12.62803387 +Pt 0.03291128 0.00990324 14.9251767 +Pt 2.81220619 0.01018021 14.92240869 +Pt 5.66876018 -0.00104248 15.09733268 +Pt 1.42309299 2.47502059 14.92669382 +Pt 4.15521539 2.45599037 14.9203421 +Pt 7.18603415 2.45272905 14.92251633 +Pt 2.82089631 4.93063759 14.90805675 +Pt 5.66984951 5.00749602 15.08404463 +Pt 8.51766037 4.92935423 14.90605699 +N 5.67152457 3.1563652 16.10215872 +C 5.66931286 2.82524127 17.4479069 +H 6.59124753 3.06840357 17.98333699 +H 4.75120525 3.08003504 17.98380691 +H 5.65833131 1.52459115 17.41016269 +C 5.45903666 -1.31859856 19.22031209 +C 5.54352109 -0.60377756 18.1081312 +C 5.61778153 0.13706489 17.06317655 +H 4.49711671 -1.57580785 19.65434713 +H 6.34560304 -1.68047634 19.73159856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 879, +label = "CC(O)=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.46381e-07,'m^2/(molecule*s)'), n=0.186001, Ea=(13.3569,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.056, dn = +|- 0.00702019, dEa = +|- 0.044213 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01752362 1.63341382 12.60153945 +Pt 2.8228347 1.62337143 12.60141189 +Pt 5.67373023 1.63516748 12.56240007 +Pt 1.41709968 4.0699246 12.61702273 +Pt 4.27635357 4.11532246 12.61886024 +Pt 7.06206631 4.1069441 12.64017436 +Pt 2.83848974 6.53672551 12.56702271 +Pt 5.69310898 6.51907681 12.69159907 +Pt 8.48162553 6.54778975 12.61385779 +Pt -0.01144186 -0.01810594 14.89494297 +Pt 2.85867882 0.03311225 15.05830384 +Pt 5.69260859 -0.00091995 14.89115836 +Pt 1.39993134 2.48578416 14.97118767 +Pt 4.26333297 2.4568655 14.83200992 +Pt 7.0847636 2.43727086 14.88310037 +Pt 2.84478613 4.92703113 14.91090197 +Pt 5.68759483 4.87963405 15.24872941 +Pt 8.51178973 4.92755438 14.91837536 +O 5.84504591 5.71695026 17.99051572 +C 5.44829056 3.43080716 17.92710448 +C 5.66257759 4.73313464 17.2028079 +H 4.77252029 2.77142982 17.38669675 +H 6.42436316 2.93061019 17.9723349 +H 5.09667418 3.61828272 18.94441354 +H 6.25559392 6.65316754 17.52568936 +O 1.42912769 2.3445974 17.10550332 +C 2.27000004 1.5211068 17.63171868 +C 2.91595668 0.43303792 17.05037895 +H 2.4201603 1.67923349 18.71049533 +H 3.7894566 0.06937069 17.59459014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 880, +label = "ON=[Pt] + C#[Pt] <=> C=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.93413e-08,'m^2/(molecule*s)'), n=0.699403, Ea=(135.066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01516, dn = +|- 0.00193803, dEa = +|- 0.0122057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *6 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00138951 1.63858289 12.64096759 +Pt 2.8349855 1.63576172 12.59547103 +Pt 5.69335592 1.65121196 12.64822477 +Pt 1.42074686 4.0673359 12.62414579 +Pt 4.24543368 4.09230819 12.58950076 +Pt 7.08296544 4.0566178 12.64967208 +Pt 2.85022983 6.54965903 12.62014788 +Pt 5.6658478 6.54207238 12.59419574 +Pt 8.48411565 6.54897411 12.59129628 +Pt -0.0360938 -0.04080989 15.0116286 +Pt 2.8626573 -0.00361712 14.98170309 +Pt 5.64423752 -0.01769251 14.91709071 +Pt 1.4418909 2.52277717 15.01145575 +Pt 4.23441497 2.48186393 14.90739962 +Pt 7.01599703 2.4978063 15.11588621 +Pt 2.82752664 4.91870451 14.93488301 +Pt 5.63841158 4.91758631 14.90581573 +Pt 8.50819841 4.94754914 14.91502555 +O 8.01055319 2.01502765 17.68781256 +N 7.0601384 2.49391973 17.04831255 +H 8.89330798 1.53094331 16.94870081 +C 1.37123053 0.84538296 16.19072856 +H 1.82548534 0.54273199 17.148957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 881, +label = "[Pt]C=CC=[Pt] + N[Pt] <=> [Pt]C=CC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82392e-07,'m^2/(molecule*s)'), n=0.608376, Ea=(91.2619,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02244, dn = +|- 0.00285873, dEa = +|- 0.0180042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0234714 1.6312643 12.61099348 +Pt 2.81732235 1.62179893 12.5951162 +Pt 5.65861399 1.63074859 12.61104971 +Pt 1.37951896 4.10589761 12.62278776 +Pt 4.25652572 4.10652255 12.62413283 +Pt 7.06408024 4.06789128 12.65613109 +Pt 2.81807432 6.52990688 12.57852656 +Pt 5.66946825 6.51889383 12.62483363 +Pt 8.46083635 6.51728215 12.62350213 +Pt -0.01333632 -0.07562652 14.8857674 +Pt 2.80254329 0.14910925 14.95801902 +Pt 5.62017216 -0.07625568 14.88644179 +Pt 1.37507045 2.49222137 14.90224535 +Pt 4.22957577 2.49029334 14.89998264 +Pt 7.05017878 2.26815656 15.05802521 +Pt 2.80064529 4.88822935 14.93513297 +Pt 5.66003307 4.85202052 15.1028839 +Pt 8.42912556 4.85424655 15.1038649 +C 7.05540937 3.6600153 17.538139 +C 7.04018709 4.78580914 16.64137686 +C 7.05072897 2.3956304 17.03283849 +H 7.06174637 3.84601074 18.6146177 +H 7.05233289 1.50464016 17.65685193 +H 7.03803754 6.0705679 17.07898548 +N 2.80178776 0.00912271 17.04104821 +H 1.98169146 0.44384736 17.46302314 +H 3.63509966 0.42264425 17.45808379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 882, +label = "[Pt]=CCC=[Pt] + NC#[Pt] <=> [Pt]CCC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.36195e-08,'m^2/(molecule*s)'), n=0.490323, Ea=(151.47,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03497, dn = +|- 0.00442865, dEa = +|- 0.0278915 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04372311 1.62597424 12.61962991 +Pt 2.88300379 1.62433351 12.5822173 +Pt 5.66192994 1.67357904 12.83258466 +Pt 1.41041139 4.08029224 12.54931562 +Pt 4.27175036 4.05545053 12.60216495 +Pt 7.07685021 4.0766539 12.60521781 +Pt 2.82157628 6.56738107 12.61540552 +Pt 5.64898551 6.5534923 12.63065737 +Pt 8.53826795 6.57791997 12.61917315 +Pt -0.01085041 -0.08778691 15.08668309 +Pt 2.86085794 -0.07647147 14.91913514 +Pt 5.72409608 -0.02412536 15.19887368 +Pt 1.42430213 2.3750576 14.77930557 +Pt 4.2407463 2.39859505 15.32377188 +Pt 7.14484779 2.51608958 15.18035587 +Pt 2.85151771 4.84817298 14.8137244 +Pt 5.68233882 4.87364641 14.9232765 +Pt 8.50954744 4.92278921 14.86023586 +C 7.2748997 1.05299466 17.68951297 +C 7.65683147 2.40398814 17.12746017 +C 7.17091094 -0.07742884 16.68952624 +H 7.98619322 0.73906112 18.47557398 +H 6.29887242 1.13042236 18.20167114 +H 7.32665674 3.26692263 17.71500106 +H 7.13046234 -1.0501728 17.18693273 +N 1.92640633 2.58160383 17.52086859 +C 2.55160881 2.54269107 16.39755326 +H 2.37963664 2.61997076 18.42898768 +H 0.71020995 2.53536861 17.41089052 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 883, +label = "[Pt]=CCC=[Pt] + C=C=[Pt] <=> [Pt]=CCC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02836e-08,'m^2/(molecule*s)'), n=0.619087, Ea=(163.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01502, dn = +|- 0.00192094, dEa = +|- 0.012098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {13,D} +8 *4 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {7,D} +14 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *6 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00589979 1.64772178 12.7668904 +Pt 2.7955011 1.64822402 12.62813982 +Pt 5.69045625 1.63694189 12.63621912 +Pt 1.38928515 4.06384885 12.57611655 +Pt 4.2821439 4.07657782 12.54863111 +Pt 7.0949561 4.08670144 12.62578033 +Pt 2.8395874 6.56264451 12.60668214 +Pt 5.63132064 6.58063253 12.63360886 +Pt 8.48637729 6.56297219 12.63719494 +Pt -0.05175187 -0.07727902 15.22731017 +Pt 2.79302182 0.01829607 14.95477752 +Pt 5.64846737 0.00627493 15.02792207 +Pt 1.42628027 2.44533256 15.23352568 +Pt 4.24051083 2.41622161 14.89188833 +Pt 7.06188551 2.50814776 15.09582147 +Pt 2.88079957 4.8156345 14.76241421 +Pt 5.67660929 4.94054207 14.88741891 +Pt 8.49394534 4.94940152 15.03224959 +C 6.92994227 1.00380257 17.61932189 +C 7.02424014 2.34573557 16.9747115 +C 6.92097704 -0.10122211 16.58315566 +H 7.77282509 0.88395496 18.32221632 +H 6.0206933 0.97264926 18.24597429 +H 7.11306022 3.20935917 17.63865087 +H 6.58849747 -1.34167993 17.17930253 +C 10.34882286 4.77067693 17.49203214 +C 10.02041835 4.28548903 16.17655965 +H 9.5136702 4.9792407 18.16609986 +H 11.19249629 4.27958367 17.98031695 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 884, +label = "CO[Pt] + O=C[Pt] <=> COC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.34121e-18,'m^2/(molecule*s)'), n=1.93816, Ea=(28.1303,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00845, dn = +|- 0.00108399, dEa = +|- 0.00682695 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02645794 1.66082415 12.5791557 +Pt 2.86530124 1.6418698 12.60355295 +Pt 5.67896664 1.65350246 12.58479001 +Pt 1.42658055 4.12827171 12.61644016 +Pt 4.28991993 4.11711241 12.62846102 +Pt 7.08802793 4.1134935 12.61176152 +Pt 2.85089997 6.55757857 12.58730516 +Pt 5.68133608 6.54777966 12.60252449 +Pt 8.50755421 6.54727361 12.64220489 +Pt 0.01768643 0.06868655 14.8880712 +Pt 2.85842654 0.12132548 14.94573526 +Pt 5.72022587 0.06277742 14.91099436 +Pt 1.48224308 2.50309075 14.90565789 +Pt 4.3175339 2.52736366 14.94211222 +Pt 7.11669573 2.47748586 14.89129685 +Pt 2.9244015 4.95822983 14.930076 +Pt 5.76042957 4.98859301 15.08725377 +Pt 8.60328723 4.90971243 14.96847533 +O 8.10748328 4.67798494 17.00215875 +C 8.97081173 5.27451608 17.97752839 +H 9.96734105 4.83411322 17.88936214 +H 9.03723127 6.36074434 17.86021901 +H 8.55511029 5.04369928 18.96498984 +O 6.57012292 6.75747999 17.16498851 +C 6.35301879 5.55073511 16.9656464 +H 5.96512668 4.88960578 17.75231536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 885, +label = "CC=[Pt] + NO[Pt] <=> CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94468e-13,'m^2/(molecule*s)'), n=1.79374, Ea=(113.819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04744, dn = +|- 0.00597158, dEa = +|- 0.0376089 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00917547 1.64947698 12.63848675 +Pt 2.83707255 1.63530107 12.55603934 +Pt 5.70318216 1.65793542 12.6130551 +Pt 1.43656554 4.10091671 12.59620534 +Pt 4.28861928 4.10730656 12.61158428 +Pt 7.10374985 4.09750251 12.64081186 +Pt 2.85707225 6.55188447 12.59944709 +Pt 5.67516801 6.52253629 12.64194695 +Pt 8.51994956 6.54746483 12.59889488 +Pt 0.04448014 0.02146822 14.95913011 +Pt 2.85229237 0.02583151 14.91386634 +Pt 5.733839 0.05527078 14.92015906 +Pt 1.45011037 2.44669703 14.9025568 +Pt 4.2118722 2.42849861 14.86460453 +Pt 7.09586654 2.47265892 15.13330388 +Pt 2.91387378 4.93376929 14.91546118 +Pt 5.69828435 4.90465892 15.12486323 +Pt 8.64472143 5.00036348 14.90912088 +C 5.51597892 3.21814867 17.77241851 +C 6.30092748 3.6410874 16.56596425 +H 5.24295204 4.10030408 18.3628967 +H 4.59445376 2.68530838 17.50619629 +H 6.12298827 2.55249899 18.39810264 +H 7.41888938 4.2524659 17.00162693 +O 8.41988 4.92208514 17.19560738 +N 9.45804687 4.30783626 17.91134741 +H 9.17637312 4.27646374 18.89085158 +H 9.60549682 3.36287859 17.54005822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 886, +label = "O=C[Pt] + OC#[Pt] <=> O=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.7766e-13,'m^2/(molecule*s)'), n=1.4339, Ea=(216.11,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00879, dn = +|- 0.00112801, dEa = +|- 0.00710421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0291977 1.63812064 12.60838746 +Pt 2.84542 1.64325378 12.6098227 +Pt 5.64905873 1.65709698 12.65711923 +Pt 1.42526805 4.08651135 12.58148698 +Pt 4.25879403 4.06560895 12.65666936 +Pt 7.07098862 4.08324585 12.61218036 +Pt 2.83095097 6.53933361 12.58457118 +Pt 5.65086111 6.51386612 12.60832294 +Pt 8.49778161 6.54778926 12.58119998 +Pt 0.0007085 0.00218886 14.93129577 +Pt 2.80155397 -0.03181453 14.89376128 +Pt 5.6982876 0.01666823 14.91571614 +Pt 1.36924849 2.44438325 14.89138839 +Pt 4.12507963 2.38867682 15.11068984 +Pt 7.10547171 2.50380195 15.05591591 +Pt 2.85968751 4.93374124 14.91591444 +Pt 5.71841671 4.90606996 15.05325628 +Pt 8.571328 4.95197156 14.87361028 +O 7.47035793 4.31208018 17.42776009 +C 6.59170546 3.79549252 16.76628085 +H 5.64566938 3.25870418 17.23597463 +O 3.26519179 1.96832053 17.81453973 +C 4.16575447 2.44432076 17.0011378 +H 3.51522247 2.11217667 18.7473713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 887, +label = "C=CC=[Pt] + O=C(O)[Pt] <=> C=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0277e-14,'m^2/(molecule*s)'), n=0.636718, Ea=(224.262,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0203, dn = +|- 0.00258955, dEa = +|- 0.0163089 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01580361 1.63814693 12.6337297 +Pt 2.83382059 1.63290566 12.58526724 +Pt 5.68556703 1.6489938 12.65216621 +Pt 1.41144995 4.08527613 12.59184717 +Pt 4.24339631 4.08453236 12.59314258 +Pt 7.07678287 4.05807112 12.64652352 +Pt 2.82863206 6.54170472 12.60428799 +Pt 5.66320224 6.53957263 12.58392449 +Pt 8.49214535 6.53745715 12.58489714 +Pt 0.00515812 -0.05183427 14.94148441 +Pt 2.82087162 -0.0108415 14.9286694 +Pt 5.62915551 -0.04246375 14.94038309 +Pt 1.42867224 2.43308643 14.90807122 +Pt 4.19926323 2.44229 14.92481563 +Pt 7.02946222 2.44534214 15.10195244 +Pt 2.81325727 4.88430135 14.91852001 +Pt 5.62950568 4.93209306 14.91007785 +Pt 8.49470728 4.92820981 14.92131201 +C 6.90429444 3.28531557 18.05818642 +C 7.22782461 3.01404111 19.34736333 +C 7.20551597 2.46252709 16.94591928 +H 6.37441733 4.20996084 17.81685594 +H 6.95491687 3.70437663 20.13521757 +H 7.7775183 2.12639431 19.63068773 +H 7.83994728 1.20521568 17.3196835 +O -1.22157181 -0.77701064 17.9798352 +O 0.82938485 0.08367962 18.38521005 +C -0.23069668 0.11559441 17.81814824 +H -1.90364694 -0.64166911 17.27970612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 888, +label = "CC=[Pt] + C=[Pt] <=> C#[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65212e-13,'m^2/(molecule*s)'), n=1.41707, Ea=(109.376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.00150518, dEa = +|- 0.00947957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *4 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {2,S} +9 *3 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01939785 1.64830553 12.63860002 +Pt 2.81639135 1.64175707 12.59926717 +Pt 5.66990701 1.65190503 12.6307597 +Pt 1.41726644 4.06277129 12.64174142 +Pt 4.23810112 4.09423424 12.59949322 +Pt 7.06692702 4.07491989 12.63239096 +Pt 2.8556434 6.55172065 12.64100429 +Pt 5.6486604 6.54674726 12.60360721 +Pt 8.50226957 6.53246376 12.5616475 +Pt -0.02659607 0.01710632 15.05739156 +Pt 2.86154619 -0.0159471 14.89341463 +Pt 5.6245533 -0.00529695 14.90490153 +Pt 1.39697989 2.47341638 15.05347397 +Pt 4.19683846 2.47345277 14.91262607 +Pt 6.97789939 2.50458956 15.09266337 +Pt 2.80381409 4.92290462 14.94274412 +Pt 5.62247933 4.93794629 14.92506092 +Pt 8.47690328 4.936142 14.91375862 +C 6.28418187 1.70030767 17.97869429 +C 7.19486525 2.45386748 17.06113786 +H 5.31253624 2.21333204 17.97198643 +H 6.09987528 0.67838688 17.63801319 +H 6.66068585 1.69178134 19.00625856 +H 7.6699108 3.34260094 17.48434112 +C 0.84913661 1.15444722 16.47042202 +H 1.50233916 0.77806455 17.2648267 +H -0.0818539 1.69253148 17.08101971 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 889, +label = "CCC(=O)[Pt] + C[Pt] <=> CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52345e-16,'m^2/(molecule*s)'), n=1.14687, Ea=(195.446,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00944, dn = +|- 0.00121041, dEa = +|- 0.00762314 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {9,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00324929 1.62861774 12.60559838 +Pt 2.84075275 1.61545431 12.57073779 +Pt 5.68838126 1.62979245 12.58971733 +Pt 1.43864559 4.06569689 12.56408274 +Pt 4.29502365 4.0855107 12.6377411 +Pt 7.06043776 4.09399345 12.65881068 +Pt 2.85834099 6.52748873 12.5857251 +Pt 5.68391496 6.49127308 12.65968908 +Pt 8.511562 6.53600273 12.57336023 +Pt 0.05789276 -0.03846148 14.92409819 +Pt 2.88136821 -0.01026121 14.91325685 +Pt 5.71180977 -0.03263946 14.90274774 +Pt 1.48159504 2.41578379 14.9193312 +Pt 4.26551249 2.40109702 14.8796969 +Pt 7.15103002 2.36773776 14.93103126 +Pt 2.87253237 4.87575421 14.87401648 +Pt 5.77247034 4.8528972 15.3691182 +Pt 8.59790142 4.88332543 14.84342982 +O 6.9316291 3.03055444 17.21809122 +C 7.60466001 5.23051246 17.92516229 +C 8.00359967 4.69668229 19.30763617 +C 6.72386642 4.25733273 17.14147109 +H 7.1234663 6.20916245 17.97527045 +H 8.51439724 5.3632254 17.31911624 +H 8.4845597 3.72209596 19.21863618 +H 8.70376269 5.3899984 19.77736987 +H 7.13829084 4.59229755 19.96799827 +C 4.85004866 4.74398993 17.54013994 +H 5.27435778 4.66706674 18.54338985 +H 4.15179939 3.92777538 17.38835024 +H 4.4111506 5.73496234 17.44129649 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 890, +label = "O=C=C[Pt] + NN=[Pt] <=> O=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60896e-07,'m^2/(molecule*s)'), n=0.570435, Ea=(121.115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02537, dn = +|- 0.00322837, dEa = +|- 0.0203322 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02320224 1.63436116 12.60495925 +Pt 2.85381478 1.65033353 12.62014687 +Pt 5.64913562 1.63814425 12.6320332 +Pt 1.39159963 4.0971561 12.61698762 +Pt 4.24237618 4.07588134 12.6440801 +Pt 7.07161029 4.08938467 12.61000699 +Pt 2.82240691 6.54037066 12.58251421 +Pt 5.64542354 6.52228688 12.61262532 +Pt 8.48440002 6.52052661 12.62373926 +Pt -0.00962521 0.00275865 14.92722951 +Pt 2.80414999 0.01369891 14.91535913 +Pt 5.6624094 -0.00483559 14.91817425 +Pt 1.39436238 2.43843412 14.90540744 +Pt 4.17437171 2.46480697 15.05981498 +Pt 7.09601695 2.42989094 14.98562559 +Pt 2.81577384 4.93591442 14.91266373 +Pt 5.67360271 4.95779131 15.02054955 +Pt 8.55479959 4.9518105 15.08645901 +O 8.4033163 4.54279096 18.02036245 +C 6.64889195 3.82245771 16.40888148 +C 7.8609297 4.40461541 16.95763043 +H 5.604818 3.11924063 17.12053741 +N 3.6052909 3.19959953 17.80737644 +N 4.49685555 2.60224547 17.05242705 +H 3.90154533 3.64584576 18.66867006 +H 2.65663417 3.34415791 17.46991432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 891, +label = "ON[Pt] + C[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.48429e-20,'m^2/(molecule*s)'), n=2.58194, Ea=(82.6739,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01532, dn = +|- 0.0019587, dEa = +|- 0.0123358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00532214 1.63686325 12.58404816 +Pt 2.82562067 1.64447541 12.57056503 +Pt 5.65817204 1.63696124 12.58404773 +Pt 1.38591627 4.09631882 12.63825582 +Pt 4.26491283 4.09644494 12.63075048 +Pt 7.07880849 4.10924838 12.66549312 +Pt 2.82500335 6.53244576 12.59323169 +Pt 5.65238239 6.53055248 12.611216 +Pt 8.48907429 6.52970816 12.6103118 +Pt -0.02786671 0.0034713 14.91708832 +Pt 2.82725259 0.0066721 14.88510092 +Pt 5.65934072 -0.0011091 14.9117595 +Pt 1.42276137 2.39968344 14.92466343 +Pt 4.22799613 2.40609486 14.92882072 +Pt 7.06420877 2.40661945 14.90803499 +Pt 2.81607447 4.88063044 14.9200739 +Pt 5.60218927 4.89076587 15.0163543 +Pt 8.5383858 4.85330381 15.07154402 +O 5.18713664 4.04297866 17.93364825 +N 5.86941343 4.97222425 17.10871768 +H 5.59548032 5.87766906 17.50544352 +H 5.19492755 3.21974264 17.40234087 +C 8.50896591 4.92475359 17.05748339 +H 8.86654528 5.84573041 17.52158983 +H 8.8197368 4.02110213 17.58760519 +H 7.0967852 4.91187071 17.20347554 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 892, +label = "[Pt]=CCC#[Pt] + [Pt]C=N <=> [Pt]#CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.82614e-07,'m^2/(molecule*s)'), n=0.643438, Ea=(258.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03326, dn = +|- 0.00421515, dEa = +|- 0.0265469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} +13 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03621026 1.68304562 12.64444657 +Pt 2.79946668 1.62774155 12.59367873 +Pt 5.69321534 1.66795327 12.62251232 +Pt 1.44941168 4.10662653 12.59514933 +Pt 4.25290495 4.11997651 12.59306806 +Pt 7.08063364 4.10502572 12.63034975 +Pt 2.85156325 6.53402719 12.62776324 +Pt 5.66408002 6.55934464 12.68793318 +Pt 8.49614492 6.57929682 12.59597078 +Pt -0.04062413 0.15464919 14.96554123 +Pt 2.84335598 0.06921478 15.04036811 +Pt 5.72233785 0.07320562 14.90212185 +Pt 1.38463051 2.51016602 14.93340375 +Pt 4.21057243 2.42848641 14.84315438 +Pt 7.07789017 2.59002519 15.37461991 +Pt 2.80645778 5.01392251 15.17667547 +Pt 5.69605733 4.99231358 15.03707093 +Pt 8.57955836 4.97221257 14.83971952 +C 4.9119324 3.65481979 17.38527973 +C 6.28577805 3.86398085 16.72292373 +C 4.17824433 3.94314859 16.09701457 +H 4.7324309 2.65304953 17.78513225 +H 4.71092335 4.3897955 18.17300692 +H 6.89281629 4.77201663 17.52250527 +N 7.52783114 6.90955075 17.14164827 +C 6.72547504 6.11016872 17.72586326 +H 5.65347028 6.32420639 17.71597258 +H 8.51943182 6.66189478 17.13616677 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 893, +label = "CC=C[Pt] + OO[Pt] <=> CC=COO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60716e-11,'m^2/(molecule*s)'), n=0.970343, Ea=(111.226,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00539, dn = +|- 0.00069224, dEa = +|- 0.00435971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 *2 C u0 p0 c0 {6,D} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02342156 1.62939722 12.60344021 +Pt 2.845123 1.6373866 12.62905804 +Pt 5.64003354 1.63912213 12.65127674 +Pt 1.41202829 4.07178993 12.58042863 +Pt 4.24727417 4.06016681 12.64675869 +Pt 7.06559825 4.07035767 12.61134005 +Pt 2.82447581 6.52784662 12.58018562 +Pt 5.64919732 6.50776156 12.61015003 +Pt 8.48424695 6.53106436 12.58498487 +Pt -0.02539923 -0.01935509 14.91824387 +Pt 2.80570752 -0.03949059 14.90397261 +Pt 5.65882494 -0.08355384 14.90926477 +Pt 1.38040293 2.42672065 14.91025093 +Pt 4.25142002 2.38423916 15.13018691 +Pt 7.06691447 2.42409392 15.01739039 +Pt 2.79968547 4.87885107 14.89959317 +Pt 5.66584849 4.93727772 15.02959222 +Pt 8.49603409 4.87440004 14.89916034 +C 4.74140051 4.96329769 17.94052782 +C 5.72934274 4.25109104 17.02573372 +C 5.56921337 2.8208905 16.69648295 +H 3.70739322 4.86203311 17.60968341 +H 4.81739525 4.5333338 18.94748717 +H 4.99298138 6.02424818 17.99873814 +H 6.75501859 4.4359224 17.36350892 +H 6.01967123 2.04396989 17.31462302 +O 3.8793083 0.94574105 17.97360406 +O 3.79862459 2.30161347 17.46423484 +H 4.29219785 1.09559618 18.84365533 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 894, +label = "CC=[Pt] + O=C(O)[Pt] <=> O=C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.73907e-16,'m^2/(molecule*s)'), n=0.941996, Ea=(82.5742,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00072, dn = +|- 9.21343e-05, dEa = +|- 0.000580259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *4 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *3 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01645592 1.61025743 12.67732755 +Pt 2.8315904 1.62558153 12.57902347 +Pt 5.68674917 1.63747999 12.64390546 +Pt 1.4145079 4.07513408 12.58498529 +Pt 4.24430367 4.07771463 12.58686909 +Pt 7.08509885 4.04725211 12.62413433 +Pt 2.84866603 6.54155569 12.63467918 +Pt 5.64351064 6.5455275 12.61617642 +Pt 8.49414911 6.52982879 12.57428337 +Pt -0.01382125 -0.02460183 15.12612124 +Pt 2.84111576 -0.01515461 14.90840149 +Pt 5.62017889 -0.02937065 14.90773892 +Pt 1.43243814 2.44614752 14.90478311 +Pt 4.22364253 2.43412098 14.90812078 +Pt 7.06389546 2.45629503 15.16652371 +Pt 2.81234947 4.87128579 14.91243942 +Pt 5.66174103 4.88922471 14.87473121 +Pt 8.49603387 4.90446398 14.91719425 +C 6.09269183 2.96446867 18.03125416 +C 7.20554163 2.52792676 17.13149534 +H 6.0076246 4.0525974 17.92573106 +H 5.13314723 2.52235079 17.76478129 +H 6.32117721 2.75630128 19.08384436 +H 8.19763251 2.81446696 17.47934629 +O 11.63247527 8.1108617 17.69550822 +O 13.3319123 6.59904008 17.89659921 +C 12.71205718 7.22465817 17.08197812 +H 11.77483225 8.06434414 18.66399836 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 895, +label = "OC#[Pt] + [Pt] <=> C$[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7106e-08,'m^2/(molecule*s)'), n=0.905657, Ea=(173.777,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01029, dn = +|- 0.00131948, dEa = +|- 0.00831007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,S} {5,S} +4 *4 C u0 p0 c0 {3,S} {6,T} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {4,T} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,Q} +6 *5 X u0 p0 c0 {5,Q} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01788625 1.63906872 12.61518977 +Pt 2.83968626 1.6417559 12.61975706 +Pt 5.65627682 1.64675124 12.63545877 +Pt 1.40781729 4.08313512 12.59288653 +Pt 4.24811959 4.07894607 12.63518114 +Pt 7.05824379 4.07622966 12.63371719 +Pt 2.82560541 6.5378339 12.59291459 +Pt 5.65522469 6.52012681 12.61927432 +Pt 8.48682004 6.53651659 12.58950762 +Pt -0.01880827 0.00086302 14.92718074 +Pt 2.81617021 0.00091274 14.92293464 +Pt 5.64207618 -0.02615311 14.91332942 +Pt 1.39897357 2.45186427 14.92680126 +Pt 4.13692158 2.40204977 15.08550218 +Pt 7.14887802 2.39576856 15.10469396 +Pt 2.78241729 4.92017913 14.91703626 +Pt 5.63671259 5.01580542 15.0755547 +Pt 8.49279541 4.91585984 14.91265905 +O 5.97804639 3.08019766 17.50309859 +C 5.5988621 3.30568153 16.00567252 +H 6.27527957 3.94898621 17.84702935 +H 6.93423059 2.53425637 16.94653997 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 896, +label = "CC(C)[Pt] + OO[Pt] <=> CC(C)=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93023e-17,'m^2/(molecule*s)'), n=1.76397, Ea=(68.1028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02941, dn = +|- 0.00373387, dEa = +|- 0.0235158 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00914219 1.63600726 12.65770479 +Pt 2.84622899 1.63523982 12.57788786 +Pt 5.69751018 1.64538886 12.62776223 +Pt 1.42609802 4.08764407 12.5780647 +Pt 4.26576545 4.09004172 12.58694268 +Pt 7.09763708 4.05012822 12.64723665 +Pt 2.85053695 6.54502865 12.60357162 +Pt 5.66017935 6.55081727 12.62013449 +Pt 8.49892255 6.53668098 12.57145211 +Pt 0.06790372 -0.02665288 14.97472265 +Pt 2.89224453 0.01600352 14.92062285 +Pt 5.6768057 0.01022362 14.88907287 +Pt 1.46788084 2.46756884 14.89315934 +Pt 4.26967135 2.46216053 14.89941988 +Pt 7.12169126 2.53709705 15.2153949 +Pt 2.85828778 4.89709998 14.90379794 +Pt 5.70735735 4.90435492 14.9161055 +Pt 8.54489831 4.9460385 14.91364295 +C 8.29788981 3.19870904 17.95350441 +C 5.87429701 2.52195179 17.9888325 +C 7.18325068 2.46731285 17.2413568 +H 8.3007518 2.92923914 19.01706328 +H 8.13069592 4.28483425 17.89010739 +H 9.28373342 2.98477766 17.53742349 +H 6.02356881 2.19142751 19.02509698 +H 5.52464256 3.56525564 18.03490593 +H 5.08699938 1.91718736 17.53856321 +H 7.65031687 1.13301992 17.21583703 +O 7.80004718 -0.93981001 17.9649512 +O 8.3356185 0.16772403 17.17050177 +H 7.17865273 -1.35396741 17.32318357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 897, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01638e-13,'m^2/(molecule*s)'), n=1.89371, Ea=(148.119,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05884, dn = +|- 0.00736597, dEa = +|- 0.0463907 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01961599 1.6662474 12.63875759 +Pt 2.79797705 1.63806669 12.52597768 +Pt 5.71502368 1.63487158 12.59389422 +Pt 1.45400714 4.130281 12.61310488 +Pt 4.24877995 4.16102223 12.59214831 +Pt 7.09588028 4.13160304 12.63094727 +Pt 2.79614245 6.5586101 12.80093284 +Pt 5.6376437 6.53308431 12.65154729 +Pt 8.52542849 6.58523989 12.61094377 +Pt 0.05858766 0.10825651 14.98769503 +Pt 2.86166453 0.06894078 14.8767006 +Pt 5.73730092 0.126965 15.29664416 +Pt 1.4549476 2.52035304 14.91100716 +Pt 4.23049795 2.43931546 14.69252185 +Pt 7.19603028 2.56045663 15.05700009 +Pt 2.91451078 4.97763674 15.31345348 +Pt 5.82417012 5.01618358 15.17821763 +Pt 8.6660827 5.04262873 14.89236398 +C 5.19513096 3.36633099 17.2049097 +C 6.53840158 3.6473288 16.65840758 +C 4.32834387 3.81874877 16.09781927 +H 4.95925799 3.65122527 18.23501675 +H 5.14898684 1.9400668 17.23950778 +H 7.31541016 3.96536137 17.3532859 +N 4.48748137 -0.07493448 17.98022929 +C 5.4343202 0.62908489 17.2824955 +H 4.57817296 -0.22961734 18.97342482 +H 3.57915289 -0.23179791 17.56513145 +H 6.37392677 0.69232149 17.84186997 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 898, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.39812e-13,'m^2/(molecule*s)'), n=1.46733, Ea=(164.55,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01381, dn = +|- 0.00176754, dEa = +|- 0.0111319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00247909 1.61746213 12.61226104 +Pt 2.85406589 1.61882772 12.61546561 +Pt 5.66938457 1.60674965 12.6358108 +Pt 1.42330629 4.06302395 12.58695316 +Pt 4.25732632 4.07244182 12.60630374 +Pt 7.07703465 4.07277629 12.60193315 +Pt 2.8148536 6.53589224 12.63973639 +Pt 5.6693415 6.50089952 12.60758645 +Pt 8.52362638 6.53311818 12.6375349 +Pt 0.04537669 -0.046839 14.9242446 +Pt 2.81179612 -0.04268247 14.9221931 +Pt 5.66487351 -0.08318541 15.13427664 +Pt 1.43876284 2.41312699 14.92439204 +Pt 4.20059275 2.40961544 15.00131575 +Pt 7.17653396 2.39915263 14.97288754 +Pt 2.82689188 4.86305599 14.9083974 +Pt 5.68095068 4.92163077 15.06809659 +Pt 8.5274347 4.85695146 14.90771616 +O 6.01942459 3.43988165 18.51812531 +C 5.82887316 2.80114914 17.51100147 +C 5.69929979 3.18328569 16.09433119 +H 5.74407289 1.56602446 17.51790392 +N 5.27888528 -0.75964211 17.97573868 +C 5.58950473 0.07490412 17.01863307 +H 5.01723911 -1.72505417 17.76802526 +H 5.25815556 -0.47132434 18.946843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 899, +label = "ON[Pt] + C$[Pt] <=> ON=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43437e-13,'m^2/(molecule*s)'), n=1.63306, Ea=(117.91,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00825, dn = +|- 0.00105839, dEa = +|- 0.00666569 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00477461 1.6321324 12.64596284 +Pt 2.84318424 1.6341929 12.57978199 +Pt 5.690611 1.63310386 12.63514112 +Pt 1.42776694 4.08840431 12.58888804 +Pt 4.26379197 4.08805727 12.58608093 +Pt 7.09447994 4.06377305 12.63604397 +Pt 2.84694598 6.54494761 12.61977789 +Pt 5.6632517 6.55345576 12.61519009 +Pt 8.52066673 6.5537904 12.60692502 +Pt 0.12867145 -0.05611315 15.05193713 +Pt 2.86465099 -0.00362884 14.92799605 +Pt 5.5983835 -0.05456437 15.02802919 +Pt 1.47360673 2.46501553 14.90357132 +Pt 4.23951811 2.4636518 14.8998344 +Pt 7.09956844 2.5394305 15.10094929 +Pt 2.86134251 4.86878378 14.91092234 +Pt 5.68664936 4.91764144 14.9155541 +Pt 8.53552255 4.91315691 14.92700698 +O 8.14470873 2.96287795 17.81037755 +N 7.00692089 2.55278209 17.20925572 +H 7.00611285 1.22107805 17.17277309 +H 8.61164862 3.58322101 17.19468285 +C -1.38578271 0.64388586 16.01381344 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 900, +label = "[Pt]N=C + [Pt] <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.72001e-05,'m^2/(molecule*s)'), n=-0.00169291, Ea=(75.0447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00988, dn = +|- 0.00126695, dEa = +|- 0.00797924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {1,vdW} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02185441 1.64099803 12.60473226 +Pt 2.80664992 1.63622831 12.5784441 +Pt 5.65483913 1.64904506 12.61050372 +Pt 1.39962122 4.09229912 12.58229978 +Pt 4.23659567 4.10451831 12.62176657 +Pt 7.05508761 4.08660942 12.62810853 +Pt 2.81136864 6.55232808 12.60437318 +Pt 5.63625556 6.51598795 12.65896223 +Pt 8.47352374 6.54944784 12.59270058 +Pt -0.05545419 0.04989733 14.95323712 +Pt 2.79250869 0.03995845 14.92602573 +Pt 5.61571235 0.02232567 14.93268465 +Pt 1.36639829 2.47447533 14.92227658 +Pt 4.17991034 2.45203019 14.88907914 +Pt 7.04111789 2.45375219 15.03086914 +Pt 2.76687469 4.92762767 14.91600409 +Pt 5.59226509 4.97215525 15.06612352 +Pt 8.46957452 4.93047123 14.89464356 +N 5.8253457 4.39094175 16.98181281 +C 5.19344761 4.74672417 18.01992086 +H 4.425442 5.52514729 18.01870595 +H 5.42865078 4.26398511 18.97212595 +H 6.67348268 3.09943621 16.50368654 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 901, +label = "CN=[Pt] + ON=[Pt] <=> CN=NO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.53304e-08,'m^2/(molecule*s)'), n=1.13097, Ea=(193.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01625, dn = +|- 0.00207717, dEa = +|- 0.0130819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 *3 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {9,S} +3 *3 N u0 p1 c0 {4,D} {5,S} +4 *2 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02041146 1.63381707 12.63903444 +Pt 2.83337363 1.64582246 12.55918829 +Pt 5.68156551 1.63481042 12.6303701 +Pt 1.3929618 4.10526766 12.6561232 +Pt 4.27590082 4.10248855 12.65859978 +Pt 7.08116617 4.06675751 12.62833154 +Pt 2.8335378 6.52669273 12.59248706 +Pt 5.6618313 6.52343266 12.58973492 +Pt 8.49683673 6.52385042 12.58883382 +Pt 0.01158653 -0.07255381 14.91342277 +Pt 2.83647204 0.03209647 14.87032589 +Pt 5.66405849 -0.06609895 14.91356325 +Pt 1.45386164 2.4008988 14.91357081 +Pt 4.22640864 2.39724378 14.92258552 +Pt 7.0735648 2.32188956 15.07407046 +Pt 2.83374522 4.86203902 14.94839456 +Pt 5.61407707 4.83872519 15.03114026 +Pt 8.54859322 4.85923614 15.01838674 +N 7.08173899 5.07605057 16.36257215 +C 7.071694 5.64724368 17.69955577 +H 7.01895847 6.74137458 17.68159567 +H 6.19596573 5.26905066 18.23903201 +H 7.98494105 5.34345915 18.21978784 +O 6.26733953 2.13359558 17.73386566 +N 7.25950523 2.67374856 16.95830117 +H 6.49085521 2.41758167 18.64288364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 902, +label = "NN[Pt] + O=CO[Pt] <=> NN=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1749e-15,'m^2/(molecule*s)'), n=0.656738, Ea=(90.9981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01098, dn = +|- 0.00140657, dEa = +|- 0.00885852 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01112934 1.64420829 12.67071739 +Pt 2.81923039 1.62271103 12.56232863 +Pt 5.69158243 1.66617085 12.5878956 +Pt 1.44493107 4.09034743 12.57104002 +Pt 4.27167051 4.11050908 12.59689787 +Pt 7.08863583 4.13391047 12.58969542 +Pt 2.85178962 6.55798171 12.60726452 +Pt 5.63800573 6.52242742 12.752932 +Pt 8.50086123 6.57607425 12.56293255 +Pt 0.04763317 0.02167384 15.07895179 +Pt 2.89238924 0.02808523 14.95772824 +Pt 5.70520605 0.06289847 14.88021272 +Pt 1.49936834 2.49246762 14.93085886 +Pt 4.22208472 2.46054101 14.8404637 +Pt 7.23242649 2.57034718 14.94549057 +Pt 2.89509232 4.93413913 14.92613178 +Pt 5.71902859 4.85809648 15.15718923 +Pt 8.62694536 5.00993927 14.85568613 +N 7.23398111 4.03338241 17.58857418 +N 6.43080461 3.4790371 16.63702073 +H 7.89366038 4.7473663 17.27235225 +H 6.72939537 4.27103461 18.44003723 +H 6.0711054 2.24251526 17.21365145 +O 6.09241047 1.25530805 17.75252328 +O 8.16517193 0.29707941 17.4237974 +C 7.26546461 0.79674989 18.12211539 +H 7.43850563 0.83237263 19.21316684 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 903, +label = "[Pt]CCC[Pt] + CC[Pt] <=> [Pt]CCC=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.10814e-12,'m^2/(molecule*s)'), n=1.51546, Ea=(178.332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04461, dn = +|- 0.00562248, dEa = +|- 0.0354102 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,S} {18,S} +11 C u0 p0 c0 {9,S} {16,S} {17,S} {19,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {10,S} +19 X u0 p0 c0 {11,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00091436 1.63708751 12.6110137 +Pt 2.86761931 1.6335827 12.61837255 +Pt 5.68239381 1.63759471 12.64898449 +Pt 1.43261311 4.07572026 12.58946764 +Pt 4.26702584 4.04721314 12.63566494 +Pt 7.09457343 4.05040497 12.63630651 +Pt 2.8483681 6.51788973 12.57437831 +Pt 5.68080772 6.5205548 12.5661318 +Pt 8.50760397 6.52398597 12.57621957 +Pt 0.03326888 -0.01695376 14.87041023 +Pt 2.85573194 -0.01595343 14.89872238 +Pt 5.69568011 -0.02915669 14.88046818 +Pt 1.4483863 2.44031656 14.89988322 +Pt 4.28136037 2.42695968 15.1493578 +Pt 7.10945904 2.45723782 15.13231714 +Pt 2.8655068 4.88637212 14.91666793 +Pt 5.68993742 4.91578886 14.90961445 +Pt 8.53407365 4.90366429 14.91368064 +C 5.70349081 2.91286436 17.79908561 +C 7.03043029 2.46603543 17.20209358 +C 4.45280658 2.24267219 17.23597585 +H 5.62207219 4.00007219 17.68672169 +H 5.72773636 2.72505398 18.89437114 +H 7.85603463 3.09061348 17.56461251 +H 7.28936691 1.40176546 17.4763467 +H 3.54230309 2.67965469 17.6488083 +H 4.45157651 1.16498015 17.43308803 +C -1.14841967 -0.84067606 18.85476501 +C -0.14455161 0.15619031 18.44936577 +H -0.65318481 -1.79808366 19.08224746 +H -1.83574968 -1.07795636 18.03062278 +H -1.70663468 -0.53620153 19.73979901 +H 0.43171154 0.00884418 17.54014437 +H 0.21110239 0.9111023 19.14024566 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 904, +label = "CC(O)[Pt] + OC#[Pt] <=> CC(O)=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.35446e-16,'m^2/(molecule*s)'), n=2.56509, Ea=(139.29,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01635, dn = +|- 0.00208903, dEa = +|- 0.0131566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01976756 1.64862815 12.64808645 +Pt 2.81021779 1.6475086 12.59924672 +Pt 5.66633323 1.65325783 12.62961162 +Pt 1.41776978 4.05437073 12.65257099 +Pt 4.23702348 4.0941995 12.60089123 +Pt 7.06666943 4.07936999 12.62825898 +Pt 2.85754184 6.55038659 12.64819651 +Pt 5.64194897 6.55113955 12.59860648 +Pt 8.5090068 6.5311655 12.55374825 +Pt -0.04416633 0.0278074 15.08171459 +Pt 2.87506912 -0.02436295 14.85159131 +Pt 5.62825325 0.00164857 14.90625529 +Pt 1.38837572 2.45507631 15.11006745 +Pt 4.17854088 2.47121949 14.91765519 +Pt 6.92365424 2.53747355 15.09294129 +Pt 2.7979453 4.91786686 14.95287248 +Pt 5.61149011 4.95551266 14.91939713 +Pt 8.48210211 4.92785336 14.92035022 +O 7.39903514 3.68338198 17.76557982 +C 6.23924499 1.6442216 18.01178118 +C 7.12120812 2.50728042 17.14499305 +H 5.21508683 2.02914614 17.9784089 +H 6.59412604 1.68198473 19.04676611 +H 6.23170187 0.61389338 17.65644931 +H 8.23530301 1.85517556 17.04189199 +H 7.88119822 4.27173158 17.13505712 +O 9.93285175 0.70925345 17.62112847 +C 9.26521256 1.14074934 16.53366234 +H 9.98366321 -0.26559095 17.61509028 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 905, +label = "[Pt]=CCC=[Pt] + CC(O)=[Pt] <=> [Pt]CCC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.50679e-06,'m^2/(molecule*s)'), n=-0.782982, Ea=(38.3571,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05091, dn = +|- 0.00639713, dEa = +|- 0.0402889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02809992 1.60984488 12.62524051 +Pt 2.79323731 1.66068897 12.62649534 +Pt 5.67000052 1.6718 12.68051196 +Pt 1.37540311 4.05784577 12.59155117 +Pt 4.26198366 4.10702113 12.64860217 +Pt 7.04426107 4.12031405 12.61660816 +Pt 2.78869652 6.53075926 12.59658085 +Pt 5.6570805 6.5195187 12.65777361 +Pt 8.51307042 6.6091699 12.60829123 +Pt -0.06673314 -0.17003724 14.91284703 +Pt 2.82022148 -0.0156395 14.93539484 +Pt 5.69721105 0.13280585 15.18589402 +Pt 1.33455824 2.31251378 15.06825142 +Pt 4.13927716 2.42971879 14.94335962 +Pt 7.04647316 2.63880995 15.02801758 +Pt 2.70556774 4.79313366 14.86507539 +Pt 5.4802793 4.90923216 15.36018626 +Pt 8.46429611 5.03051272 14.83385218 +C 7.93877064 1.21282537 17.38963107 +C 8.45778389 2.38475242 16.57618731 +C 7.28346774 0.12261759 16.56356112 +H 8.77968631 0.76203282 17.94352545 +H 7.24800031 1.58937907 18.15853863 +H 8.67575116 3.25161672 17.20154666 +H 7.00928018 -0.73254049 17.17321538 +O 6.25585473 3.7845117 17.7929303 +C 4.32140296 4.99940449 18.28356594 +C 5.38828008 4.54280741 17.31796147 +H 3.33511007 4.77908726 17.87100497 +H 4.45760221 4.46632603 19.22569145 +H 4.40034628 6.07002059 18.46228631 +H 6.73044294 3.19655972 16.55699092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 906, +label = "N[Pt] + [Pt]N=O <=> N=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.45436e-07,'m^2/(molecule*s)'), n=0.37693, Ea=(148.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03347, dn = +|- 0.00424217, dEa = +|- 0.0267171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02531316 1.61679876 12.55217414 +Pt 2.84789791 1.63304814 12.63197666 +Pt 5.6537212 1.6490734 12.607417 +Pt 1.40881065 4.08967261 12.59109119 +Pt 4.2402791 4.10950907 12.60324646 +Pt 7.08025788 4.11515623 12.59059066 +Pt 2.80189291 6.56966648 12.63374246 +Pt 5.6712612 6.49131951 12.64239703 +Pt 8.53023542 6.56949341 12.6717108 +Pt 0.01229489 -0.00940417 14.90783782 +Pt 2.76830503 -0.02559362 14.94269276 +Pt 5.61713595 0.06211529 15.12830435 +Pt 1.37688124 2.46000045 14.92770178 +Pt 4.08204528 2.49191467 14.92442123 +Pt 7.18282874 2.46221277 14.79925708 +Pt 2.75489226 4.96040307 14.90429259 +Pt 5.64920415 4.84953209 15.13971732 +Pt 8.47686639 4.92546528 14.94407213 +N 5.08918134 3.33163932 16.48162755 +H 4.45915595 3.80064459 17.14464401 +H 5.611779 1.93991733 16.99014034 +O 6.09408195 0.2139017 17.96971935 +N 5.81334508 0.81346426 16.95417786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 907, +label = "CC[Pt] + NC#[Pt] <=> CC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40326e-14,'m^2/(molecule*s)'), n=1.52372, Ea=(191.355,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02024, dn = +|- 0.00258144, dEa = +|- 0.0162578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00275668 1.60339433 12.62844998 +Pt 2.81207232 1.63068712 12.58304414 +Pt 5.64572833 1.64821435 12.57339504 +Pt 1.43571524 4.09376167 12.6396805 +Pt 4.23229953 4.1077106 12.65917472 +Pt 7.04612899 4.09477185 12.62050863 +Pt 2.81854212 6.53539003 12.6169579 +Pt 5.62587536 6.52323724 12.65421581 +Pt 8.46063757 6.53014541 12.57754111 +Pt -0.0895085 0.01132318 15.10085883 +Pt 2.76906908 0.00391092 14.91067712 +Pt 5.54767362 0.04252682 14.85702491 +Pt 1.38517264 2.44761888 14.94387149 +Pt 4.1826702 2.44534481 14.89483691 +Pt 7.07015353 2.41751743 14.90525141 +Pt 2.78366257 4.94855642 15.12167163 +Pt 5.73766996 4.81201641 15.08036425 +Pt 8.49139415 4.8950385 14.91590509 +C 5.30629377 3.78470433 17.96957672 +C 5.64886798 4.92169636 17.05556114 +H 6.12875969 3.05753079 17.94597447 +H 4.40657455 3.25556039 17.64361934 +H 5.17996943 4.12723788 19.00262397 +H 6.28173101 5.70170177 17.49179046 +H 4.48153694 5.73201717 17.07254688 +N 2.62870324 6.48159079 17.69577586 +C 3.41341523 6.15116747 16.62385466 +H 3.03313392 7.05740339 18.4252739 +H 1.64237778 6.63811406 17.51627471 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 908, +label = "CCC#[Pt] + N=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.0052e-07,'m^2/(molecule*s)'), n=0.772314, Ea=(368.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1142, dn = +|- 0.0139318, dEa = +|- 0.087742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0063258 1.58338227 12.71082096 +Pt 2.83556275 1.62517481 12.5650707 +Pt 5.68860021 1.6227784 12.6237067 +Pt 1.40868224 4.0755996 12.61352251 +Pt 4.24776124 4.07808988 12.58858599 +Pt 7.10892713 4.05384747 12.58758904 +Pt 2.85434869 6.53227315 12.63991628 +Pt 5.64995555 6.5381417 12.6438926 +Pt 8.51372289 6.51336404 12.60745243 +Pt 0.06370866 -0.02395356 15.19600851 +Pt 2.89618222 0.01491606 14.88767342 +Pt 5.68331316 -0.02443335 14.94027323 +Pt 1.48654785 2.44121333 14.92238333 +Pt 4.2485938 2.41260538 14.91001181 +Pt 7.10485457 2.41142359 15.09825377 +Pt 2.83923157 4.87399283 14.91941903 +Pt 5.68563977 4.83908126 14.8801201 +Pt 8.53780607 4.90156395 15.08800936 +C 6.87539855 4.20179338 17.63123528 +C 5.6375808 5.87550965 17.85885429 +C 7.06090431 4.12104367 16.21542553 +H 6.23529378 3.44745446 18.08325041 +H 7.73620842 4.49439257 18.2301131 +H 5.59910345 6.03443557 18.93127105 +H 4.90963933 5.21140077 17.42459399 +H 6.38184032 6.41625551 17.30033482 +N 0.09739536 -0.09840923 17.15298763 +H -0.79740359 -0.53090998 17.44242515 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 909, +label = "NC=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.34209e-14,'m^2/(molecule*s)'), n=1.67452, Ea=(99.9269,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01301, dn = +|- 0.00166479, dEa = +|- 0.0104848 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02155462 1.64886439 12.70293645 +Pt 2.81467182 1.63489291 12.58608059 +Pt 5.68059146 1.63839556 12.61075718 +Pt 1.41299774 4.0579162 12.63052627 +Pt 4.2406071 4.08728625 12.57753881 +Pt 7.08175227 4.0645539 12.61703368 +Pt 2.85589774 6.55774148 12.62888276 +Pt 5.64200898 6.55635713 12.59344292 +Pt 8.50479688 6.52581892 12.56296992 +Pt 0.01325573 -0.0264588 15.08888857 +Pt 2.8604215 -0.0349091 14.86497977 +Pt 5.64183182 -0.02675177 14.90161576 +Pt 1.39902943 2.45991263 15.00431194 +Pt 4.22341001 2.44498205 14.86846421 +Pt 7.00662488 2.45748259 15.1503413 +Pt 2.8236995 4.90933377 14.90910841 +Pt 5.65070384 4.91120211 14.86452686 +Pt 8.48126043 4.91913443 14.92395846 +N 6.77407377 1.54754053 17.88817946 +C 6.57522261 2.52341076 17.07722062 +H 6.52928632 1.70090994 18.86640961 +H 7.74774067 0.68645342 17.54291354 +H 6.11439794 3.44707234 17.43881999 +O 1.63397473 2.14272311 17.15820466 +C 1.2885609 1.01524597 17.63935642 +C 0.38018304 0.06868799 17.10619193 +H 1.63269945 0.84484302 18.67321904 +H 0.40841485 -0.89952982 17.60820001 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 910, +label = "NC[Pt] + NC#[Pt] <=> NC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.381e-12,'m^2/(molecule*s)'), n=0.595369, Ea=(179.173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01432, dn = +|- 0.0018323, dEa = +|- 0.0115398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00187215 1.61318195 12.5975518 +Pt 2.83619901 1.61482981 12.59434677 +Pt 5.66791494 1.6224226 12.60317044 +Pt 1.41836 4.10853503 12.556242 +Pt 4.26348527 4.08167406 12.62588736 +Pt 7.06946824 4.07993887 12.62924213 +Pt 2.86090834 6.55660173 12.65355731 +Pt 5.66648185 6.51823041 12.64350144 +Pt 8.47465484 6.55653712 12.65391946 +Pt 0.01821059 -0.03280035 15.08984324 +Pt 2.84658961 -0.03922059 15.07068848 +Pt 5.67540301 -0.03427424 14.9586056 +Pt 1.42130306 2.50514018 14.84645978 +Pt 4.23760958 2.38593503 14.91881891 +Pt 7.1042024 2.38650944 14.93045113 +Pt 2.81963139 4.88088312 14.92145672 +Pt 5.66566186 4.7370256 15.05444603 +Pt 8.51497537 4.87538902 14.9228998 +N 4.7039241 4.43914213 17.86677785 +C 5.71045315 4.93738683 17.08273037 +H 6.69322955 4.84656096 17.55339857 +H 5.64848706 6.24027417 16.99368708 +H 4.80015252 4.4755236 18.87320255 +H 3.75837697 4.48045943 17.50389605 +N 1.49190315 0.97978182 17.59993739 +C 1.46080695 0.12823684 16.52474766 +H 2.31252733 1.55879575 17.72293941 +H 0.61906976 1.37776257 17.92262511 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 911, +label = "[Pt]CCC#[Pt] + CC(=O)[Pt] <=> [Pt]=CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2301e-08,'m^2/(molecule*s)'), n=-0.446653, Ea=(210.151,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01117, dn = +|- 0.00143142, dEa = +|- 0.00901507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01939576 1.65039805 12.62410969 +Pt 2.85602047 1.64170349 12.61449393 +Pt 5.67018891 1.65285995 12.65477671 +Pt 1.41331613 4.08572913 12.58764209 +Pt 4.25244965 4.08366171 12.62175111 +Pt 7.06802651 4.05316535 12.6870341 +Pt 2.83347496 6.54147027 12.58215347 +Pt 5.67541724 6.51509984 12.6020525 +Pt 8.49270226 6.5315079 12.58415615 +Pt 0.02795507 -0.01220247 14.88333685 +Pt 2.83754261 0.01072712 14.92497575 +Pt 5.65541546 -0.03535629 14.90182928 +Pt 1.43418754 2.45294212 14.91006176 +Pt 4.16763961 2.43571571 15.06995308 +Pt 7.15482471 2.38030916 15.23536539 +Pt 2.79770723 4.92377983 14.91163078 +Pt 5.64796889 5.00455816 15.04738675 +Pt 8.51320073 4.92739064 14.92009554 +C 5.97710382 3.17513011 17.56996635 +C 7.13453111 2.26995446 17.20663693 +C 5.49955833 3.39584591 16.14777025 +H 5.21394119 2.75567544 18.23463316 +H 6.33928488 4.10739188 18.02441919 +H 8.03593796 2.19979452 17.81771984 +H 6.65322023 0.90660876 17.57186817 +O 7.22067916 -0.9142384 18.38771195 +C 4.8948737 -0.19158377 18.54224829 +C 6.34410595 -0.13775657 18.14537991 +H 4.63183985 -1.21777903 18.80172071 +H 4.76395589 0.45149575 19.42042544 +H 4.25572627 0.18284946 17.74238472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 912, +label = "[Pt]=CCC=[Pt] + C$[Pt] <=> C#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.58976e-08,'m^2/(molecule*s)'), n=0.594793, Ea=(93.096,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02502, dn = +|- 0.00318407, dEa = +|- 0.0200532 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {10,D} +5 *1 C u0 p0 c0 {3,S} {9,S} {11,D} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {4,D} +11 *5 X u0 p0 c0 {5,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,S} {11,T} +10 *3 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01078607 1.62581426 12.64308971 +Pt 2.83098423 1.62384671 12.62476332 +Pt 5.68583971 1.62435929 12.65412809 +Pt 1.3986826 4.05776278 12.5964169 +Pt 4.25451809 4.07482516 12.56816627 +Pt 7.08555187 4.07862898 12.59582637 +Pt 2.81574078 6.53426246 12.62105303 +Pt 5.6654636 6.56076672 12.6359843 +Pt 8.49947141 6.58463609 12.68065686 +Pt -0.06189862 -0.17224864 15.02973457 +Pt 2.85663492 -0.02175382 15.16414578 +Pt 5.68681072 -0.04387625 15.19205696 +Pt 1.39335197 2.44020592 15.02530465 +Pt 4.266831 2.4318688 14.90675092 +Pt 7.04580977 2.5054067 15.02832415 +Pt 2.80547102 4.77672288 14.85383246 +Pt 5.66195438 4.86994307 14.88100381 +Pt 8.49683072 4.93087816 14.90549693 +C 7.50577028 1.10298237 17.50455792 +C 7.24092754 2.3789444 16.94090551 +C 7.13948472 -0.09224715 16.67299031 +H 7.35831685 1.00580112 18.5852605 +H 8.80588521 1.06433333 17.30152171 +H 7.23810812 3.2673234 17.57004621 +H 7.1058423 -1.01903765 17.2467691 +C 1.35581431 0.82760085 16.13898365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 913, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33703e-18,'m^2/(molecule*s)'), n=2.61834, Ea=(114.323,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01224, dn = +|- 0.00156797, dEa = +|- 0.00987501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00527462 1.65308133 12.65520444 +Pt 2.81771964 1.64389084 12.60933876 +Pt 5.6828818 1.64998541 12.6420831 +Pt 1.40940023 4.07356188 12.61974098 +Pt 4.24532355 4.08661064 12.59004929 +Pt 7.07770801 4.06501055 12.63633029 +Pt 2.82839834 6.54233581 12.58271684 +Pt 5.66298661 6.54266679 12.57904024 +Pt 8.49196489 6.54167538 12.57676501 +Pt 0.00274733 0.00101805 14.89303841 +Pt 2.82815503 0.00547289 14.91391413 +Pt 5.6421295 -0.00699473 14.90701087 +Pt 1.4389816 2.46690152 15.07480108 +Pt 4.22619539 2.45878168 14.92150436 +Pt 7.04597136 2.447934 15.16794825 +Pt 2.83382817 4.91975223 14.90374846 +Pt 5.65250359 4.92729618 14.90657449 +Pt 8.48946042 4.93083754 14.91755605 +O 6.80567873 3.66057035 17.81130978 +C 6.8910998 1.32424984 18.07465161 +C 7.15087198 2.51616869 17.18879581 +H 5.81208673 1.13821323 18.10003108 +H 7.22931239 1.54827234 19.09041602 +H 7.40004802 0.43457531 17.70717627 +H 8.57066807 2.49840805 17.13914131 +H 6.82260802 4.40954177 17.17659031 +O 1.68598608 3.70601844 17.86493713 +O 1.75246252 1.44083704 17.89047303 +C 1.32707567 2.47035007 17.40172446 +H 1.31854359 4.39066945 17.26851999 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 914, +label = "C=C(C)[Pt] + OC#[Pt] <=> C=C=[Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06301e-09,'m^2/(molecule*s)'), n=0.864011, Ea=(337.383,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01801, dn = +|- 0.00229973, dEa = +|- 0.0144836 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {3,S} {7,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00270991 1.6302349 12.65065001 +Pt 2.82811651 1.63292611 12.59280402 +Pt 5.69165316 1.62828378 12.62446178 +Pt 1.44005961 4.03795256 12.66090458 +Pt 4.25632307 4.07847037 12.59524365 +Pt 7.09592396 4.06066703 12.62577148 +Pt 2.88316488 6.53761378 12.66067947 +Pt 5.65961373 6.53710014 12.59290073 +Pt 8.54800463 6.50414735 12.55227877 +Pt 0.02717886 0.0077131 15.12340512 +Pt 2.92627026 -0.06025042 14.81952078 +Pt 5.67913366 -0.03530545 14.93120209 +Pt 1.41850833 2.41613285 15.12227488 +Pt 4.22500691 2.43600143 14.89146552 +Pt 7.00420851 2.48979501 15.07462585 +Pt 2.85100654 4.88868821 14.96332236 +Pt 5.66146496 4.9238749 14.89329534 +Pt 8.53007611 4.89977372 14.93275968 +C 8.2676398 1.76716392 17.56930886 +C 6.15529284 2.98155157 17.98156765 +C 7.00003673 2.49051118 17.06865379 +H 8.818531 2.60172393 18.1168622 +H 8.5542108 1.61607426 18.74655155 +H 7.82888731 0.88455879 18.14407032 +H 6.34924587 2.87378036 19.04988626 +H 5.25080393 3.50530838 17.70562951 +O 1.74548093 0.62225564 17.55005744 +C 0.83243239 1.14704705 16.64777573 +H 2.47440156 0.19627606 17.03447514 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 915, +label = "CO[Pt] + O=CO[Pt] <=> O=[Pt] + COC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.95282e-19,'m^2/(molecule*s)'), n=2.456, Ea=(269.868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07953, dn = +|- 0.00985935, dEa = +|- 0.0620939 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 +10 *4 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00447153 1.63137616 12.60466217 +Pt 2.86337373 1.60748547 12.5846642 +Pt 5.70766241 1.64212353 12.65870856 +Pt 1.41119889 4.09735618 12.58332612 +Pt 4.25523191 4.07071496 12.57604474 +Pt 7.10267482 4.03711209 12.67767915 +Pt 2.8254895 6.52308908 12.55854498 +Pt 5.69661209 6.51022392 12.57371345 +Pt 8.48731018 6.5330859 12.61136434 +Pt 0.01070322 -0.07294331 14.80246732 +Pt 2.84100476 -0.01317606 14.97357906 +Pt 5.6859163 -0.03413279 14.90247898 +Pt 1.4772384 2.46506783 14.82772171 +Pt 4.27273232 2.44070525 14.92016725 +Pt 7.13989228 2.41657097 15.21425179 +Pt 2.85840253 4.88027324 14.91070618 +Pt 5.6645163 4.86462987 14.90201501 +Pt 8.52623829 4.90280878 14.96626651 +O 7.39767885 2.11842977 17.0655383 +C 9.30924863 1.01130642 17.70961396 +H 9.27912398 1.04606611 18.79347345 +H 9.71798407 1.85538339 17.18373566 +H 8.7494164 0.24210812 17.20696484 +O 2.5031648 0.02612107 17.24796232 +O 3.90305159 -1.72538079 17.59706685 +C 3.09727967 -0.88635769 17.99075888 +H 2.81084703 -0.83731581 19.05403603 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 916, +label = "C=CC#[Pt] + CC#[Pt] <=> CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68861e-08,'m^2/(molecule*s)'), n=0.820983, Ea=(277.342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04523, dn = +|- 0.00569921, dEa = +|- 0.0358935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00388871 1.66505376 12.61068022 +Pt 2.8531307 1.64771199 12.6011041 +Pt 5.68199394 1.64234858 12.63799286 +Pt 1.42572124 4.09479044 12.58731721 +Pt 4.27135931 4.10721371 12.59538069 +Pt 7.09671991 4.06491333 12.66752567 +Pt 2.82727793 6.55916805 12.60785646 +Pt 5.71032625 6.51743821 12.58970963 +Pt 8.54400417 6.55564305 12.65762122 +Pt 0.09207767 0.00647728 14.82139942 +Pt 2.86736164 0.03684362 14.94316654 +Pt 5.67020479 -0.02025514 15.14886379 +Pt 1.43903872 2.47711687 14.92042141 +Pt 4.18925193 2.49218907 14.92369208 +Pt 7.15646548 2.38417958 15.21163572 +Pt 2.82203519 4.9306356 14.89532216 +Pt 5.6950488 5.03186723 15.03471996 +Pt 8.53074984 4.91512831 14.93572248 +C 5.44672702 3.02213135 17.45876672 +C 5.28816438 3.4355347 18.70947957 +C 5.59072938 3.36928807 16.11959008 +H 5.71007359 1.62704794 17.25260735 +H 5.28867079 4.49800506 18.93987734 +H 5.14191497 2.74334289 19.5302041 +C 7.44929321 0.41568383 17.77750483 +C 6.58928747 0.92454383 16.64377281 +H 6.84510993 -0.23737684 18.41864663 +H 8.31889884 -0.14870963 17.43081111 +H 7.80436668 1.25935184 18.37944781 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 917, +label = "C=C=C[Pt] + O=C(O)[Pt] <=> C=C=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.33504e-17,'m^2/(molecule*s)'), n=1.70207, Ea=(197.28,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02252, dn = +|- 0.00286883, dEa = +|- 0.0180678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.002417 1.64952341 12.57743064 +Pt 2.85955781 1.63789688 12.60974362 +Pt 5.67573416 1.65107876 12.60695175 +Pt 1.43941413 4.10497077 12.63041194 +Pt 4.23455172 4.10082833 12.62850197 +Pt 7.07170339 4.09045954 12.61623022 +Pt 2.83951044 6.52680109 12.61972435 +Pt 5.67930576 6.52548056 12.60937426 +Pt 8.50404352 6.54347245 12.58329201 +Pt 0.04325669 0.03924503 14.89327859 +Pt 2.84582343 0.00215916 14.92750215 +Pt 5.66381111 0.04768186 14.89460063 +Pt 1.43897592 2.42759788 14.90502149 +Pt 4.26343783 2.4077313 14.96854713 +Pt 7.19759634 2.41579462 15.00175986 +Pt 2.71452152 4.99085198 15.10148685 +Pt 5.69545087 4.92896293 14.98972124 +Pt 8.46803437 4.91644256 14.89776272 +C 2.7103639 5.13773901 17.29019854 +C 3.83260455 4.44505974 16.84764011 +C 4.8561306 3.67389151 16.50146541 +H 1.89144053 4.57637992 17.73374757 +H 2.80353598 6.17230995 17.60530237 +H 6.04510625 3.10593418 17.10407695 +O 7.11800499 1.46507663 18.07488533 +O 8.04522899 3.53402145 17.87286219 +C 7.2126657 2.71704103 17.51215328 +H 7.83847266 1.39908185 18.73224836 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 918, +label = "CCC[Pt] + OO[Pt] <=> CCC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.93911e-20,'m^2/(molecule*s)'), n=2.77574, Ea=(77.3332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02441, dn = +|- 0.00310672, dEa = +|- 0.0195661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00220758 1.62472109 12.57370932 +Pt 2.82390295 1.61636897 12.58076107 +Pt 5.65815952 1.62235919 12.58274985 +Pt 1.4325769 4.07663851 12.61856037 +Pt 4.25032853 4.08744896 12.65203296 +Pt 7.04393385 4.0781245 12.64229734 +Pt 2.82735335 6.51604618 12.60238048 +Pt 5.65686638 6.50088164 12.622412 +Pt 8.4874089 6.51744842 12.58599294 +Pt 0.00532172 -0.02770164 14.89456984 +Pt 2.82907238 -0.03396469 14.91044541 +Pt 5.63965541 -0.03057269 14.90488156 +Pt 1.39978613 2.38112617 14.92432481 +Pt 4.23263629 2.38545543 14.899282 +Pt 7.09192643 2.36659603 14.92412111 +Pt 2.77503967 4.85280612 14.97669591 +Pt 5.72317264 4.81733738 15.13699895 +Pt 8.486088 4.85290826 14.90535253 +C 6.39258284 5.58863214 18.07504109 +C 7.72725881 4.99820802 18.56899516 +C 5.66494854 4.66993374 17.1332591 +H 5.73331761 5.74245546 18.94593194 +H 6.54341594 6.57693445 17.6309972 +H 7.56880012 4.03731067 19.06558601 +H 8.20803473 5.67937025 19.27445607 +H 8.41449825 4.83839421 17.73366759 +H 5.66917654 3.62992685 17.48163051 +H 4.29780101 4.94199406 17.16837245 +O 2.65892338 6.1306318 17.93755019 +O 3.10872583 4.96208964 17.19131584 +H 2.79886668 6.85239306 17.28181277 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 919, +label = "NN[Pt] + OC=[Pt] <=> OC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55115e-18,'m^2/(molecule*s)'), n=2.23739, Ea=(83.8305,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02496, dn = +|- 0.0031757, dEa = +|- 0.0200005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00386764 1.62040537 12.6591374 +Pt 2.83404703 1.63510815 12.57933748 +Pt 5.683809 1.64155447 12.62771521 +Pt 1.42053606 4.09262965 12.58437277 +Pt 4.24987379 4.09104539 12.59083455 +Pt 7.08594732 4.07071621 12.61065255 +Pt 2.85888867 6.5558248 12.64583795 +Pt 5.64760952 6.55944842 12.62648529 +Pt 8.49672761 6.54290235 12.57420756 +Pt 0.02497179 -0.05166214 15.16497745 +Pt 2.85844204 0.00109262 14.91913437 +Pt 5.64011925 -0.01449623 14.91779386 +Pt 1.44083675 2.4673882 14.9022485 +Pt 4.23058679 2.45218273 14.90513059 +Pt 7.07029594 2.49252367 15.02070638 +Pt 2.82523743 4.88366232 14.92382018 +Pt 5.67235575 4.90481061 14.89791424 +Pt 8.5135885 4.9277261 14.91505984 +N 6.03173275 2.6676115 17.91623341 +N 7.19260744 2.47128659 17.12355421 +H 5.66374876 3.60758174 17.76097597 +H 5.32176335 2.01315653 17.58933699 +H 7.84219254 3.2200516 17.37126191 +O 0.38414975 -0.77624107 17.89592765 +C -0.07988941 0.12992893 17.05140125 +H -0.72960634 1.34458843 17.33055499 +H 0.22336249 -0.48924676 18.81397772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 920, +label = "O=CC[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22453e-17,'m^2/(molecule*s)'), n=1.57547, Ea=(42.6522,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01523, dn = +|- 0.00194741, dEa = +|- 0.0122648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00103489 1.63993615 12.61935344 +Pt 2.82387818 1.66237165 12.58497743 +Pt 5.65398658 1.66790043 12.58661758 +Pt 1.41026836 4.11780516 12.57529219 +Pt 4.25507392 4.1304302 12.63271035 +Pt 7.05759102 4.13494047 12.60450477 +Pt 2.83345166 6.57793287 12.62043464 +Pt 5.63852644 6.55131164 12.68234188 +Pt 8.48076758 6.56991152 12.57597103 +Pt -0.01936908 0.11886468 15.03239267 +Pt 2.83670163 0.07443958 14.91713315 +Pt 5.62132921 0.06822772 14.91145557 +Pt 1.42100958 2.54826236 14.92072672 +Pt 4.21947468 2.5006894 14.91379666 +Pt 7.06117107 2.53874316 14.87872903 +Pt 2.80023972 4.95773449 14.90788399 +Pt 5.65298893 4.94176546 15.13063652 +Pt 8.49871084 4.97718797 14.90182349 +O 3.78748426 4.19489179 18.31426127 +C 5.91884993 4.71400416 17.21452173 +C 4.57922701 4.92408299 17.7846452 +H 6.60549425 5.50708184 17.51190156 +H 6.30391145 3.71803374 17.45154315 +H 4.26057664 6.2236604 17.55641939 +O -1.18952572 0.69804283 17.7893195 +N -0.09998722 0.08392972 17.13092503 +H 0.7074482 0.56575351 17.54544936 +H -1.96130925 0.46166251 17.22073642 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 921, +label = "CCO[Pt] + CO[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.57223e-18,'m^2/(molecule*s)'), n=1.61652, Ea=(30.7205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01998, dn = +|- 0.00254937, dEa = +|- 0.0160558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *6 X u0 p0 c0 {1,S} +10 *1 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {14,S} {15,vdW} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {6,S} +15 *6 X u0 p0 c0 {6,vdW} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03318661 1.63586155 12.67918258 +Pt 2.80943801 1.65636816 12.57895275 +Pt 5.65282185 1.66174986 12.61259837 +Pt 1.39779887 4.10741358 12.58061897 +Pt 4.22908746 4.10867893 12.5805731 +Pt 7.06890258 4.07889302 12.61426004 +Pt 2.83153875 6.56999581 12.62425409 +Pt 5.63975909 6.57074496 12.59532153 +Pt 8.47607138 6.55698489 12.56765706 +Pt -0.04999629 0.07778594 15.05866164 +Pt 2.80664488 0.06059734 14.89839706 +Pt 5.59819332 0.04051318 14.8932525 +Pt 1.39950668 2.52785617 14.91476153 +Pt 4.18579911 2.50729712 14.90231794 +Pt 7.02463272 2.55978091 15.01189607 +Pt 2.7829869 4.94248894 14.90538918 +Pt 5.6149143 4.97313194 14.86972281 +Pt 8.46877767 4.98568455 14.90996302 +O 6.90536308 2.38271342 17.13398484 +C 7.2842734 3.46637373 18.02422406 +C 6.06388662 4.21236192 18.53690597 +H 7.84614907 3.01375567 18.84964467 +H 7.96785797 4.13524318 17.48889686 +H 5.50368944 4.6591387 17.71220907 +H 5.3990853 3.54559536 19.09101265 +H 6.38213104 5.02326354 19.19983757 +O 12.95273986 7.13342378 17.10876501 +C 11.98625577 7.45895137 17.97166019 +H 12.38069717 7.66883932 18.97519473 +H 11.0821049 6.83024949 17.94917616 +H 11.52296802 8.61632791 17.62207308 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 922, +label = "[Pt]C#N + [Pt] <=> C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.6822e-05,'m^2/(molecule*s)'), n=-0.0784783, Ea=(94.9614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02168, dn = +|- 0.00276273, dEa = +|- 0.0173996 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {5,S} +5 *4 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *2 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 +5 *4 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01380191 1.63483441 12.58337884 +Pt 2.83790073 1.63469136 12.58234678 +Pt 5.67349507 1.63936803 12.58958695 +Pt 1.42583124 4.08799785 12.5807414 +Pt 4.27275985 4.09887935 12.62549705 +Pt 7.07166551 4.10076974 12.62995754 +Pt 2.84376018 6.54372029 12.59209764 +Pt 5.67459005 6.50622092 12.65937071 +Pt 8.50478576 6.5437849 12.59198369 +Pt 0.00469797 0.0449013 14.92160206 +Pt 2.8790448 0.04477129 14.92036827 +Pt 5.68832722 0.0107731 14.92118983 +Pt 1.44169012 2.46624161 14.92661412 +Pt 4.24378563 2.43421477 14.89777516 +Pt 7.13194605 2.43343756 14.89847496 +Pt 2.82205664 4.91751385 14.90651025 +Pt 5.69268097 4.93060323 15.10784219 +Pt 8.55485427 4.91889175 14.90776447 +N 5.7435419 3.71594946 18.03904087 +C 5.72278668 4.21443146 16.97200903 +H 5.62244223 5.55702161 16.65575364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 923, +label = "CN[Pt] + ON=[Pt] <=> CN=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65542e-09,'m^2/(molecule*s)'), n=1.61444, Ea=(136.498,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00989, dn = +|- 0.00126798, dEa = +|- 0.0079857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03191999 1.63451964 12.59889686 +Pt 2.85030756 1.63175344 12.65469915 +Pt 5.64191966 1.64936505 12.66076209 +Pt 1.3717017 4.07247022 12.56324536 +Pt 4.22140851 4.07783877 12.60160348 +Pt 7.03684102 4.06805464 12.63640575 +Pt 2.80481437 6.5486325 12.56567033 +Pt 5.655958 6.48981449 12.64468684 +Pt 8.4680621 6.53267821 12.58360497 +Pt -0.0363838 -0.04828787 14.89706449 +Pt 2.77089316 -0.01119458 14.95770149 +Pt 5.56304822 -0.02602052 14.90922613 +Pt 1.37132635 2.43491488 14.90336364 +Pt 4.11960321 2.4814094 15.09347813 +Pt 7.1026599 2.31660203 14.98574428 +Pt 2.67486498 4.93827118 14.82964937 +Pt 5.54419021 4.91816184 15.06424627 +Pt 8.40551811 4.90153436 14.90211382 +N 4.86751888 3.70078253 16.57854611 +C 4.02530559 4.21047397 17.66179901 +H 4.61761763 4.88941745 18.28608793 +H 3.14804623 4.75805903 17.29215145 +H 3.67019237 3.36884244 18.26779489 +H 6.01561367 3.10760491 17.03852395 +O 6.98597425 1.30305421 17.66844539 +N 7.027989 2.50967091 16.94072666 +H 6.48972099 1.50748722 18.48305454 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 924, +label = "NC#[Pt] + O=C[Pt] <=> O=C=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.57843e-13,'m^2/(molecule*s)'), n=1.55589, Ea=(127.466,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01725, dn = +|- 0.00220355, dEa = +|- 0.0138779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03907779 1.62759774 12.63290861 +Pt 2.83688286 1.62812351 12.59926548 +Pt 5.65806842 1.64031878 12.65075555 +Pt 1.43038373 4.07244981 12.57792145 +Pt 4.26119186 4.06433291 12.65157989 +Pt 7.07577848 4.07690421 12.61136274 +Pt 2.83011445 6.52560317 12.59347045 +Pt 5.64705158 6.49890318 12.63483579 +Pt 8.49508729 6.54472607 12.58102386 +Pt 0.00046716 -0.01300762 14.94930919 +Pt 2.80717689 -0.03679604 14.92190572 +Pt 5.69354864 -0.00959407 14.92278876 +Pt 1.38282253 2.42632495 14.90766918 +Pt 4.11980205 2.34883942 15.0219751 +Pt 7.11824593 2.47409582 15.08543568 +Pt 2.85888696 4.90409969 14.92113838 +Pt 5.72651394 4.92702036 15.08599059 +Pt 8.58559135 4.94397338 14.8604543 +N 7.3031277 4.08037173 17.60906833 +C 6.54899427 3.73164377 16.54471619 +H 8.21364625 3.66778984 17.7645409 +H 7.00085458 4.80896223 18.24274315 +O 3.71404306 2.12126303 17.97164736 +C 4.26138666 2.47252452 16.98275584 +H 5.32744173 3.20387593 17.03226628 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 925, +label = "ON[Pt] + C=[Pt] <=> ON=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54022e-13,'m^2/(molecule*s)'), n=1.53391, Ea=(90.2015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01246, dn = +|- 0.00159484, dEa = +|- 0.0100443 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *3 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0233369 1.65863227 12.6279481 +Pt 2.82271271 1.6441491 12.57970076 +Pt 5.66142303 1.63284628 12.66753587 +Pt 1.40638697 4.09964367 12.59265597 +Pt 4.23830473 4.1002206 12.58261364 +Pt 7.06630412 4.07005473 12.64263262 +Pt 2.81112343 6.56119916 12.6224537 +Pt 5.65893739 6.54961494 12.56956968 +Pt 8.5077379 6.56460162 12.62886549 +Pt 0.0133632 0.00828875 14.89775738 +Pt 2.78870925 0.03377921 14.91377433 +Pt 5.63086589 0.02591394 15.1174478 +Pt 1.40740215 2.48599589 14.92770423 +Pt 4.18792068 2.49927716 14.90362138 +Pt 7.04804335 2.47795296 15.08399906 +Pt 2.81949898 4.92097275 14.91381968 +Pt 5.63022612 4.95250145 14.9118613 +Pt 8.47790527 4.9418045 14.9076458 +O 8.10719852 2.19218605 17.77057908 +N 6.9292628 2.39351459 17.08804755 +H 6.26849277 1.47378743 17.3181462 +H 8.84485252 2.30379873 17.11609402 +C 5.74627578 0.1141087 17.0647947 +H 4.82549016 0.24922132 17.63638873 +H 6.5500091 -0.41951956 17.57492128 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 926, +label = "[Pt]CCC#[Pt] + OCO[Pt] <=> [Pt]=CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70166e-10,'m^2/(molecule*s)'), n=-0.246788, Ea=(90.7891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02768, dn = +|- 0.00351766, dEa = +|- 0.0221541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03165291 1.65537665 12.64901341 +Pt 2.86498644 1.61137988 12.67113568 +Pt 5.69069011 1.66487392 12.66987327 +Pt 1.42323382 4.07008147 12.58693806 +Pt 4.24697037 4.06477265 12.60149037 +Pt 7.08255306 4.09061157 12.59022477 +Pt 2.83819753 6.53892487 12.58410718 +Pt 5.66963962 6.57569515 12.6023675 +Pt 8.49866009 6.56280324 12.60942211 +Pt -0.03054096 0.0181891 14.94529323 +Pt 2.81351871 -0.07358716 15.20672396 +Pt 5.7136539 0.01723299 14.91421119 +Pt 1.42258443 2.40670398 14.92400784 +Pt 4.17514803 2.38048117 15.01893355 +Pt 7.13107458 2.50126907 15.1622429 +Pt 2.83257032 4.90329919 14.9019375 +Pt 5.58333838 4.911672 14.87665586 +Pt 8.591036 4.91067072 14.90440763 +C 7.09509716 4.69867935 17.40590443 +C 7.11053435 3.17708791 17.07714778 +C 7.07784506 5.44131902 16.0903985 +H 6.20634413 4.96095245 18.00062343 +H 7.97675235 4.97792602 18.0004268 +H 7.81661136 2.63140352 17.71119033 +H 5.69839864 2.71128388 17.24848501 +O 2.85795826 1.77697791 18.62737755 +O 4.60923055 2.40861894 17.19961729 +C 3.73441162 2.81597037 18.25568673 +H 3.09579632 3.63959952 17.92917186 +H 4.37697042 3.12597745 19.09086374 +H 3.38815402 1.02888748 18.93960048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 927, +label = "CN[Pt] + C=[Pt] <=> C[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00025515,'m^2/(molecule*s)'), n=-0.54541, Ea=(114.842,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02238, dn = +|- 0.00285154, dEa = +|- 0.0179589 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00041733 1.62334365 12.57147033 +Pt 2.83669297 1.6274599 12.6138517 +Pt 5.65496563 1.630993 12.60879718 +Pt 1.4213913 4.08262343 12.57387665 +Pt 4.27461861 4.05776562 12.68996238 +Pt 7.06997019 4.08619221 12.62291385 +Pt 2.84161727 6.52411801 12.577333 +Pt 5.66817568 6.50544699 12.65936784 +Pt 8.4834749 6.53609345 12.60008021 +Pt -0.0097072 0.01946937 14.92274726 +Pt 2.83747168 0.00905252 14.98415568 +Pt 5.69233536 -0.03410801 14.88938559 +Pt 1.37274154 2.46132351 14.89787433 +Pt 4.21477391 2.43525503 15.03590602 +Pt 7.09335939 2.43540118 14.89898282 +Pt 2.80721238 4.90827333 14.90913484 +Pt 5.67334692 4.94234451 15.09077265 +Pt 8.51241577 4.90125435 14.90661531 +N 5.81444277 4.82918164 17.10894898 +C 4.8071426 4.29837585 17.93314967 +H 5.11555053 4.28446206 18.98414643 +H 3.85041365 4.80902525 17.80180845 +H 4.54816904 3.19069078 17.65243403 +H 6.74514954 4.52834908 17.38307096 +C 4.00864803 1.77734824 16.86964516 +H 4.78152032 1.18283056 17.35499515 +H 3.04877952 1.79995503 17.38212285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 928, +label = "C=CC=[Pt] + C[Pt] <=> C=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18419e-17,'m^2/(molecule*s)'), n=1.44173, Ea=(115.883,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01837, dn = +|- 0.0023457, dEa = +|- 0.0147732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119792 1.61127246 12.66857154 +Pt 2.83654954 1.62259258 12.58299252 +Pt 5.68541344 1.63365845 12.63724907 +Pt 1.41731482 4.077337 12.58210466 +Pt 4.25264135 4.07668924 12.59654849 +Pt 7.08327307 4.05004759 12.63420719 +Pt 2.84886941 6.53718963 12.62800751 +Pt 5.63996556 6.53976877 12.6388887 +Pt 8.49099975 6.52550868 12.5752972 +Pt 0.02340561 -0.01756351 15.11654355 +Pt 2.86242933 -0.01892793 14.91606207 +Pt 5.64035247 -0.04047776 14.90326566 +Pt 1.4457779 2.45148944 14.89794497 +Pt 4.24376184 2.43339569 14.91777329 +Pt 7.08188339 2.43168208 15.15685324 +Pt 2.82920893 4.87090527 14.91397517 +Pt 5.68212655 4.87104946 14.92409822 +Pt 8.5061502 4.89254542 14.92185581 +C 5.98808496 2.2380794 18.00290105 +C 5.74638114 3.02861262 19.06375514 +C 7.20984152 2.3328679 17.19730711 +H 5.25458778 1.49074901 17.71198404 +H 4.82432618 2.94273541 19.62666472 +H 6.45215879 3.78786825 19.38258116 +H 7.95055656 3.0350165 17.58932734 +C -0.01326826 0.0140108 17.06067454 +H 0.88760962 0.28029323 17.61578817 +H -0.73677921 -0.59739294 17.60287016 +H -0.71419809 1.25745109 17.28845375 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 929, +label = "[Pt]CCC=[Pt] + [Pt]C=N <=> [Pt]CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.13153e-08,'m^2/(molecule*s)'), n=0.501068, Ea=(156.615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01076, dn = +|- 0.00137883, dEa = +|- 0.00868383 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01891397 1.64748263 12.61410115 +Pt 2.82514662 1.62128757 12.57286401 +Pt 5.69079311 1.61745348 12.64637746 +Pt 1.42290298 4.09310035 12.61439746 +Pt 4.24797052 4.06763935 12.59089943 +Pt 7.04245249 4.09711265 12.66219218 +Pt 2.83396043 6.52321011 12.62181685 +Pt 5.64827493 6.53558487 12.65312015 +Pt 8.52229721 6.55561219 12.63567717 +Pt 0.00503895 0.04742906 14.9905473 +Pt 2.84775572 -0.02311938 14.9314424 +Pt 5.67536117 -0.09043368 15.11372061 +Pt 1.42340017 2.4150553 14.90358066 +Pt 4.24728891 2.34757676 14.87222193 +Pt 7.07701046 2.52764446 15.11712855 +Pt 2.83075101 4.76107416 14.98620493 +Pt 5.627871 4.90400023 15.04233136 +Pt 8.48901068 4.88816213 14.91821686 +C 7.12143629 1.0033051 17.6691578 +C 7.1322115 2.46933604 17.21513767 +C 7.1284393 0.13399348 16.44050034 +H 7.99976403 0.77109709 18.28547843 +H 6.22730044 0.77677984 18.26274203 +H 8.04387763 2.98360568 17.51810268 +H 6.25029195 3.01177467 17.54734647 +H 7.36669088 -1.17806945 17.0472488 +N 4.85207968 4.8939257 16.95856555 +C 3.48449822 5.00929333 16.92906993 +H 2.89507538 4.45009745 17.66733622 +H 5.3573121 5.5105985 17.59325977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 930, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04373e-08,'m^2/(molecule*s)'), n=0.849368, Ea=(175.94,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04183, dn = +|- 0.00527969, dEa = +|- 0.0332513 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00485364 1.60022149 12.59664841 +Pt 2.81393407 1.60086458 12.62134434 +Pt 5.64659614 1.57705473 12.58928195 +Pt 1.39999091 4.05119486 12.62055004 +Pt 4.25828329 4.04837255 12.57605409 +Pt 7.09191682 4.12218645 12.57087213 +Pt 2.83065311 6.50826867 12.61698805 +Pt 5.63916539 6.54619562 12.67359379 +Pt 8.54337158 6.50718514 12.73201106 +Pt 0.01841809 -0.14494587 15.04136115 +Pt 2.86542445 -0.09380715 14.98001257 +Pt 5.70479433 -0.08563988 15.14998221 +Pt 1.44919856 2.33087021 15.04281481 +Pt 4.24760079 2.35548761 14.91208656 +Pt 7.01844525 2.49951711 14.7916738 +Pt 2.85843861 4.76126571 14.87187025 +Pt 5.64359514 4.85304978 14.92639727 +Pt 8.51665297 4.82722257 15.1793515 +C 8.09207571 2.53901721 17.48344961 +C 8.43466984 3.01200638 16.18094546 +H 8.92707202 2.27393225 18.13801981 +H 7.30004275 3.09158571 17.99185836 +H 7.54445148 1.33280611 17.13552357 +N 11.44509924 7.48684526 16.61925773 +C 11.432901 6.51649439 17.72363978 +H 11.33798114 5.48294655 17.37379339 +H 12.36425288 6.60963295 18.29327728 +H 10.58621797 6.74213481 18.38261476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 931, +label = "ON[Pt] + [Pt]N=O <=> N=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37296e-12,'m^2/(molecule*s)'), n=1.59949, Ea=(100.747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08539, dn = +|- 0.0105567, dEa = +|- 0.0664859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01771899 1.65575399 12.65818453 +Pt 2.82993328 1.62784693 12.56443608 +Pt 5.683423 1.64741676 12.58492143 +Pt 1.41492106 4.09895248 12.61936677 +Pt 4.2730213 4.08997893 12.58150658 +Pt 7.10712185 4.09783953 12.65293758 +Pt 2.85032275 6.5479277 12.58227805 +Pt 5.67569479 6.50417233 12.65784219 +Pt 8.51013149 6.51954501 12.62591857 +Pt 0.05533012 0.02437526 14.93490798 +Pt 2.88446083 0.04380951 14.92166039 +Pt 5.72972832 0.03103895 14.89252399 +Pt 1.4938726 2.45977386 14.92605681 +Pt 4.23847149 2.44044225 14.88131218 +Pt 7.20105633 2.42751866 15.04423286 +Pt 2.89657293 4.93593759 14.88394543 +Pt 5.69636614 5.00460299 15.03385974 +Pt 8.61852958 4.94137653 15.10909568 +O 6.88137171 4.0159255 17.95595986 +N 5.9622769 3.43494288 16.26178486 +H 5.38995228 3.05303453 17.01350369 +H 6.39351786 4.84916978 18.08868182 +O 9.62165473 4.70087836 17.76328152 +N 8.73114019 5.12197145 17.13586581 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 932, +label = "C#[Pt] + O=[Pt] <=> C$[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.05779e-07,'m^2/(molecule*s)'), n=0.479749, Ea=(179.338,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01219, dn = +|- 0.00156121, dEa = +|- 0.00983243 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} +4 *1 O u0 p2 c0 {5,D} +5 *2 X u0 p0 c0 {4,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,Q} +5 *5 X u0 p0 c0 {4,Q} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00975583 1.65470183 12.59714978 +Pt 2.83820034 1.65254412 12.58618933 +Pt 5.67635118 1.66068994 12.60225763 +Pt 1.42212368 4.11336673 12.58402762 +Pt 4.24805269 4.0994191 12.64626809 +Pt 7.07783815 4.12097425 12.61618698 +Pt 2.80168584 6.59363109 12.66773229 +Pt 5.64938014 6.52103076 12.62200334 +Pt 8.50943053 6.57386763 12.60568298 +Pt 0.06680216 0.04808771 14.96184023 +Pt 2.79834889 0.00679631 14.88272411 +Pt 5.79055994 0.05367812 15.06428545 +Pt 1.45051839 2.51178694 14.90788343 +Pt 4.21052979 2.55173365 14.93406988 +Pt 7.21491478 2.51029356 14.96483785 +Pt 2.84024623 4.98898047 14.9250921 +Pt 5.71818229 4.99024883 15.16960159 +Pt 8.57313165 4.98973771 14.90864504 +C 5.77412715 3.2434023 16.08520532 +H 5.43830488 2.2029127 16.82803799 +O 4.78936519 1.08592126 16.51894595 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 933, +label = "OO[Pt] + vacantX <=> O[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.57034e-13,'m^2/(molecule*s)'), n=1.166, Ea=(10.872,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01747, dn = +|- 0.00223136, dEa = +|- 0.0140531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {5,S} +3 *2 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 O u0 p2 c0 {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 {3,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00834021 1.62591085 12.6093257 +Pt 2.82482142 1.6164779 12.57837637 +Pt 5.66634904 1.62609305 12.6156214 +Pt 1.40901691 4.07532578 12.59412709 +Pt 4.2443738 4.08129346 12.57787708 +Pt 7.07897722 4.0356303 12.66309078 +Pt 2.82344029 6.52924126 12.59678563 +Pt 5.67927203 6.5145745 12.56576011 +Pt 8.51889547 6.53381857 12.64116556 +Pt 0.02755081 -0.04389061 14.86097626 +Pt 2.78497116 -0.01270006 14.93183855 +Pt 5.5924722 -0.02845745 14.96349356 +Pt 1.40652421 2.43935486 14.91061138 +Pt 4.17724067 2.46027691 14.88114473 +Pt 7.04121566 2.46431557 15.02215426 +Pt 2.8089303 4.87910645 14.90816146 +Pt 5.62450981 4.90741962 14.92370608 +Pt 8.4683594 4.88965654 14.93855451 +O 6.04324124 0.46351048 16.99609275 +O 6.91966395 1.97337602 16.88836575 +H 5.23678475 0.86233413 17.37594221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 934, +label = "CC#[Pt] + ON=[Pt] <=> CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62597e-10,'m^2/(molecule*s)'), n=1.55487, Ea=(176.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01821, dn = +|- 0.00232483, dEa = +|- 0.0146417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04073159 1.58597466 12.57082845 +Pt 2.86279791 1.6245792 12.63773401 +Pt 5.65092449 1.6290526 12.60995172 +Pt 1.41553019 4.07607888 12.57748637 +Pt 4.25850244 4.07299131 12.64332327 +Pt 7.06802871 4.10209395 12.60291266 +Pt 2.83372126 6.54498551 12.6186652 +Pt 5.63114447 6.4923675 12.73012168 +Pt 8.49847315 6.54855946 12.62121811 +Pt 0.0851298 -0.08311923 15.13384681 +Pt 2.81318315 -0.03415361 14.96935415 +Pt 5.56998912 -0.05822254 15.00803465 +Pt 1.46857301 2.44236467 14.906733 +Pt 4.18628599 2.4420233 15.13296026 +Pt 7.2002796 2.49216765 14.7770585 +Pt 2.78973271 4.8996632 14.88676749 +Pt 5.66975453 4.80987402 15.25967066 +Pt 8.49423564 4.90426824 14.90404005 +C 4.48510713 3.87384268 17.93242443 +C 5.07290646 3.44787336 16.61808038 +H 3.678286 4.60482478 17.80833018 +H 4.08928994 3.00133394 18.46543865 +H 5.26366334 4.33144031 18.55453158 +O 6.70222963 1.38599126 17.2975424 +N 6.9829483 0.93795282 16.08609271 +H 6.00965743 2.31123907 17.07127091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 935, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0029182,'m^2/(molecule*s)'), n=-0.892162, Ea=(66.9909,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02853, dn = +|- 0.00362428, dEa = +|- 0.0228256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01322215 1.65148011 12.6226107 +Pt 2.83224474 1.65065871 12.61940881 +Pt 5.65853782 1.64375787 12.61182037 +Pt 1.4111525 4.09221951 12.5994461 +Pt 4.23921492 4.0856787 12.61254922 +Pt 7.07765384 4.08376852 12.6143255 +Pt 2.82243646 6.54905479 12.60408171 +Pt 5.65774045 6.54484355 12.57637441 +Pt 8.49475163 6.5480707 12.60375375 +Pt 0.00486023 0.0010202 14.92394096 +Pt 2.80620863 0.0010771 14.92266219 +Pt 5.65241654 -0.01828992 14.96198462 +Pt 1.40273281 2.46005783 14.93456994 +Pt 4.19585438 2.45519978 15.0190277 +Pt 7.10007372 2.4524129 15.03393324 +Pt 2.81542618 4.92371191 14.92707718 +Pt 5.65332737 4.95361555 14.90564573 +Pt 8.48968159 4.92118953 14.92833652 +C 5.60234828 2.08750149 19.00277953 +C 5.6176326 2.12619137 17.68591981 +C 5.6380516 2.19302386 16.39235349 +H 5.59104784 2.99972872 19.59299408 +H 5.60051341 1.14744729 19.547464 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 936, +label = "CCO[Pt] + N[Pt] <=> N=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12067e-13,'m^2/(molecule*s)'), n=1.37516, Ea=(-2.16512,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03365, dn = +|- 0.00426412, dEa = +|- 0.0268553 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02750879 1.65519711 12.62212989 +Pt 2.80638049 1.65487066 12.5899769 +Pt 5.65193165 1.66393563 12.62279136 +Pt 1.40515264 4.06306565 12.65666303 +Pt 4.21895981 4.10412742 12.59331439 +Pt 7.0548377 4.08899849 12.61437921 +Pt 2.84538409 6.56416664 12.65792091 +Pt 5.63607426 6.55821494 12.58702285 +Pt 8.50207869 6.54069829 12.55015789 +Pt -0.08617027 0.03559534 15.01901464 +Pt 2.85242271 -0.00030026 14.84400366 +Pt 5.58970969 0.02832489 14.92324689 +Pt 1.35190215 2.50695844 15.03503789 +Pt 4.14898351 2.49760239 14.9172056 +Pt 6.91117385 2.57106653 14.9919062 +Pt 2.76451187 4.94468503 14.95335479 +Pt 5.57530313 4.98387296 14.897152 +Pt 8.44780142 4.96991468 14.9124813 +O 7.1262404 2.35279307 17.15615783 +C 7.26323638 3.46662086 18.06477795 +C 5.94271001 4.16694258 18.32282896 +H 7.64410897 3.03328716 18.99874936 +H 8.01496101 4.1723613 17.68483363 +H 5.5733051 4.65979849 17.41493541 +H 5.18159257 3.46004 18.65976498 +H 6.07751253 4.93644269 19.0878675 +N 0.70122519 1.21837347 16.50544237 +H 1.45368605 0.77386484 17.03540768 +H -0.33972335 1.7908757 17.04166876 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 937, +label = "CC(=O)[Pt] + O[Pt] <=> O=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.41129e-19,'m^2/(molecule*s)'), n=2.4158, Ea=(187.448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07441, dn = +|- 0.0092469, dEa = +|- 0.0582367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01445311 1.65794506 12.62320264 +Pt 2.84399165 1.63307523 12.57022474 +Pt 5.69548026 1.63990655 12.63540819 +Pt 1.41034636 4.0818553 12.57863752 +Pt 4.26398238 4.08199842 12.60872743 +Pt 7.04614746 4.06998136 12.73451741 +Pt 2.84189438 6.53432479 12.57866665 +Pt 5.68491939 6.52632009 12.57761808 +Pt 8.5059329 6.52756632 12.57713652 +Pt 0.05807531 -0.0299261 14.85096026 +Pt 2.89098147 0.00478012 14.89825829 +Pt 5.67582816 -0.04390219 14.90815422 +Pt 1.49044987 2.43759562 14.9126603 +Pt 4.2660038 2.42797021 14.90611932 +Pt 7.1595201 2.35464016 15.17574964 +Pt 2.83747118 4.87762245 14.8847495 +Pt 5.71517499 4.91290242 15.02516228 +Pt 8.55563383 4.89681874 14.92877703 +O 7.77881591 1.33085256 17.91959182 +C 6.23596964 3.78767169 17.96757442 +C 7.33466397 2.02683519 17.09194642 +H 6.23371201 3.75178485 19.05322048 +H 7.0355515 4.30472786 17.47594481 +H 5.41370058 3.34436394 17.44311485 +O 5.16400209 5.47184581 17.02815628 +H 5.69139341 6.26748211 17.22829384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 938, +label = "[Pt]C=CC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02236e-10,'m^2/(molecule*s)'), n=0.0262574, Ea=(3.7148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04499, dn = +|- 0.00566984, dEa = +|- 0.0357085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *4 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00731439 1.73256669 12.77673102 +Pt 2.79506015 1.64627146 12.57108404 +Pt 5.6984046 1.67907723 12.60035513 +Pt 1.41022799 4.09305778 12.61372297 +Pt 4.25181553 4.12700579 12.58020555 +Pt 7.0694086 4.12193162 12.64421336 +Pt 2.85471635 6.60780659 12.56889625 +Pt 5.64675587 6.55462679 12.64080885 +Pt 8.50469196 6.57519825 12.57938603 +Pt -0.00409808 0.11925018 14.99069585 +Pt 2.83133882 0.0585978 14.91225429 +Pt 5.67877772 0.08560782 14.92204347 +Pt 1.4571368 2.56160307 15.23212287 +Pt 4.25052821 2.44979163 14.79423747 +Pt 7.06759881 2.57580536 15.1985449 +Pt 2.79675609 5.08153795 14.82463582 +Pt 5.65708697 5.03678526 15.0522731 +Pt 8.51469295 5.02215708 14.90195162 +C 5.0324779 3.64970792 17.33597084 +C 6.31023995 3.63725219 16.7730346 +C 3.8977393 3.01469835 16.68380315 +H 4.86686704 4.19538766 18.26584086 +H 7.08197727 4.11579811 17.37179432 +C 2.49481716 3.05590892 16.87723278 +H 2.0423643 3.4132465 17.80441756 +H 3.35730448 1.99411688 17.23750997 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 939, +label = "C=C=C[Pt] + [Pt]C#N <=> C=C=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.62286e-13,'m^2/(molecule*s)'), n=0.996811, Ea=(46.3732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03196, dn = +|- 0.00405345, dEa = +|- 0.0255285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 N u0 p1 c0 {5,T} +2 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *2 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02142055 1.62940952 12.63937969 +Pt 2.85670863 1.64409536 12.61797403 +Pt 5.6650499 1.61702009 12.60962542 +Pt 1.39354725 4.07786672 12.63271361 +Pt 4.25674265 4.05564526 12.64099657 +Pt 7.08048878 4.05558136 12.62388851 +Pt 2.84333088 6.50947655 12.57704329 +Pt 5.66264664 6.50715464 12.60158476 +Pt 8.48797931 6.49971447 12.5996604 +Pt 0.00999263 -0.05402817 14.93211155 +Pt 2.83208938 -0.01466137 14.89569518 +Pt 5.68288922 -0.1015743 14.86087951 +Pt 1.44449231 2.38105409 14.93955017 +Pt 4.22522835 2.35800238 15.08422525 +Pt 7.13162688 2.30647727 15.0309024 +Pt 2.82756487 4.85661598 14.91726584 +Pt 5.66568499 4.95658439 14.98126039 +Pt 8.50549861 4.82332168 15.04135301 +C 4.91854346 2.13262295 17.13235428 +C 5.98596819 2.93189079 16.59914775 +C 6.10844723 4.3295131 16.82719576 +H 5.08961842 1.07387281 17.30197766 +H 4.23148354 2.59911868 17.83696693 +H 5.74768132 4.84005251 17.71452419 +N 8.3255494 4.94891583 18.13107485 +C 8.06118987 4.80348584 16.98101665 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 940, +label = "[Pt]CCC=[Pt] + NN=[Pt] <=> [Pt]CCC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00401514,'m^2/(molecule*s)'), n=-1.49894, Ea=(130.564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01134, dn = +|- 0.00145284, dEa = +|- 0.00914993 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {14,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {6,S} +15 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01542188 1.62797797 12.63674394 +Pt 2.8421078 1.63979723 12.57442101 +Pt 5.68118007 1.62392472 12.64752036 +Pt 1.41419653 4.07026264 12.55224099 +Pt 4.29982916 4.08476232 12.63296371 +Pt 7.06475512 4.08677629 12.64088557 +Pt 2.84558349 6.53252539 12.60590974 +Pt 5.65124964 6.54127213 12.66876116 +Pt 8.52262414 6.55260528 12.61265636 +Pt 0.00933052 -0.01949614 15.02273854 +Pt 2.88994603 -0.00141579 14.89968636 +Pt 5.68942761 -0.07369594 15.04699798 +Pt 1.42978187 2.42718939 14.89727344 +Pt 4.24357946 2.40810546 14.93217122 +Pt 7.05007904 2.49202469 15.07540549 +Pt 2.82485988 4.78532592 14.8394012 +Pt 5.65511792 4.91108824 15.17844717 +Pt 8.51306897 4.87200048 14.88265257 +C 6.80577623 0.93178799 17.67235651 +C 7.04498724 2.35012756 17.16749169 +C 7.00532364 -0.15436087 16.64248271 +H 7.46279014 0.72614591 18.53484086 +H 5.77792203 0.81988146 18.03703279 +H 8.01624376 2.74578782 17.47266852 +H 6.26719853 3.01030423 17.52801359 +H 7.02490616 -1.14560444 17.09394805 +N 5.06999389 5.37589843 17.93181025 +N 5.97566091 5.16558869 17.1422633 +H 5.4570682 5.47044652 18.89310926 +H 4.29041568 7.35832325 16.63260786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 941, +label = "CC(C)=[Pt] + N=[Pt] <=> CC(=N)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06276e-05,'m^2/(molecule*s)'), n=0.11127, Ea=(138.664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02827, dn = +|- 0.00359166, dEa = +|- 0.0226202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01458996 1.62685761 12.57150419 +Pt 2.80457389 1.59699154 12.62246088 +Pt 5.64637008 1.6307288 12.57899503 +Pt 1.36821427 4.08590819 12.62327474 +Pt 4.25191707 4.08942426 12.62439091 +Pt 7.04206241 4.10323603 12.66764507 +Pt 2.81828412 6.52681833 12.57855199 +Pt 5.65760016 6.49841836 12.66664642 +Pt 8.46877835 6.52644849 12.61037665 +Pt -0.03033173 0.00879815 14.8822438 +Pt 2.82457013 0.11753176 15.00565773 +Pt 5.67736022 0.00991769 14.89371014 +Pt 1.39057563 2.43889047 14.92726662 +Pt 4.21335349 2.43559749 14.91175608 +Pt 7.07129598 2.42233033 14.88354675 +Pt 2.79969964 4.88470537 14.91256122 +Pt 5.46908709 4.79168221 15.27281034 +Pt 8.59204693 4.84206841 15.00868737 +C 6.18264011 3.74002623 18.00006099 +C 4.91444277 5.93083102 18.00175601 +C 5.58514344 4.85728414 17.21497321 +H 6.5550054 4.08113853 18.97303459 +H 6.96250274 3.20516369 17.45408054 +H 5.38075027 3.01114167 18.18874555 +H 3.89056188 5.5867814 18.21008098 +H 4.81865081 6.8686202 17.45129716 +H 5.40931863 6.0943275 18.96600826 +N 7.34619283 5.87844667 16.2172347 +H 7.68204578 6.0771933 17.16248452 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 942, +label = "CN=[Pt] + OC=[Pt] <=> CN[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06989e-13,'m^2/(molecule*s)'), n=1.45455, Ea=(100.375,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02297, dn = +|- 0.0029259, dEa = +|- 0.0184272 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03288343 1.61646139 12.6740196 +Pt 2.83682466 1.59782106 12.59633908 +Pt 5.69359484 1.64064083 12.66350769 +Pt 1.38947126 4.09950753 12.59987355 +Pt 4.1932382 4.04921971 12.53061336 +Pt 7.08827527 4.07249575 12.58067048 +Pt 2.84781496 6.54659846 12.63885078 +Pt 5.65191592 6.56680685 12.59508278 +Pt 8.49925473 6.53871002 12.67758715 +Pt 0.04455527 -0.062964 15.17613696 +Pt 2.80506476 -0.03895726 15.09435683 +Pt 5.69424712 0.01531866 14.96402827 +Pt 1.43057686 2.42628374 14.85589454 +Pt 4.20749398 2.40991926 14.93343161 +Pt 7.04196901 2.50940353 15.17340892 +Pt 2.79475595 4.88915448 14.92781361 +Pt 5.52083792 4.83821268 14.71427666 +Pt 8.48943801 4.90865377 15.00978346 +N 7.53962671 3.99262266 16.57081781 +C 8.29913449 3.5688254 17.75245861 +H 9.19873906 2.99613986 17.50721569 +H 8.5946163 4.46258892 18.31511694 +H 7.64418587 2.95911031 18.38645083 +O 1.77322672 -1.46464085 17.44729869 +C 1.66978611 -0.36644799 16.74141843 +H 1.45185442 0.50091055 17.37443489 +H 2.34730437 -2.32387527 17.00378374 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 943, +label = "[Pt]CCC[Pt] + O=C=C=[Pt] <=> [Pt]CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53474e-09,'m^2/(molecule*s)'), n=0.822933, Ea=(130.112,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02709, dn = +|- 0.00344315, dEa = +|- 0.0216848 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01073845 1.66895992 12.6230792 +Pt 2.84282712 1.66283921 12.626039 +Pt 5.67465966 1.67405739 12.64288001 +Pt 1.40228123 4.11304524 12.62680649 +Pt 4.25617775 4.07573484 12.61645512 +Pt 7.10614377 4.08932498 12.67063152 +Pt 2.83603125 6.57254899 12.60271946 +Pt 5.68326794 6.57355118 12.60266334 +Pt 8.49443877 6.54300735 12.59339531 +Pt 0.02724883 0.02900086 14.90907339 +Pt 2.817093 0.02175788 14.98119464 +Pt 5.71609225 0.00210774 14.9160853 +Pt 1.4302001 2.47811634 14.91295701 +Pt 4.26830371 2.55902267 15.08290337 +Pt 7.09617067 2.46488734 15.15840324 +Pt 2.86501582 4.94293759 14.9077992 +Pt 5.66599895 4.95506047 14.90287652 +Pt 8.51123992 4.86329417 15.1220989 +C 5.5838658 2.70563074 17.79853701 +C 6.94382738 2.28437214 17.2412129 +C 4.36085629 2.24053639 17.05714128 +H 5.51495506 3.80595795 17.79759053 +H 5.52034756 2.39334444 18.85292225 +H 7.7421281 2.89858579 17.65712605 +H 7.14544997 1.23368578 17.45833355 +H 3.40483272 2.35783388 17.57571332 +H 4.36396782 0.85034749 17.08368518 +O 4.321757 -2.00863214 18.07097095 +C 4.30431292 -1.54741273 16.96313166 +C 4.2975838 -0.21910742 16.35026347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 944, +label = "OC[Pt] + O[Pt] <=> O=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19701e-19,'m^2/(molecule*s)'), n=2.54753, Ea=(161.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01886, dn = +|- 0.00240772, dEa = +|- 0.0151638 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00090342 1.58895411 12.59004256 +Pt 2.82994711 1.58798865 12.58756535 +Pt 5.66343164 1.58707753 12.59525953 +Pt 1.41625633 4.06119304 12.56229214 +Pt 4.26271064 4.04551319 12.62716454 +Pt 7.05677179 4.04523774 12.63343307 +Pt 2.8543234 6.51781305 12.65047504 +Pt 5.66152232 6.48694746 12.60962812 +Pt 8.47137727 6.5174925 12.64655993 +Pt -0.04515356 -0.16170928 14.98463167 +Pt 2.88078211 -0.1581024 14.97797933 +Pt 5.6635363 -0.12789543 14.94258557 +Pt 1.41411441 2.38954267 14.87447565 +Pt 4.23481884 2.30242108 14.91209863 +Pt 7.09081906 2.30226196 14.92438114 +Pt 2.80888996 4.76252463 14.93256867 +Pt 5.65768771 4.6875545 15.05222019 +Pt 8.51526235 4.76380228 14.92523583 +O 6.94081406 4.55328566 17.99150725 +C 5.66159701 4.68095845 17.46877839 +H 5.09275694 5.36851012 18.1021016 +H 5.10994081 3.74902102 17.36642238 +H 7.36590561 3.77150531 17.60111596 +O 5.67344003 7.23771451 16.44143102 +H 5.66321273 5.77874488 16.61044138 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 945, +label = "CCO[Pt] + vacantX <=> CC=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.46585e-14,'m^2/(molecule*s)'), n=1.77335, Ea=(2.27829,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04424, dn = +|- 0.00557733, dEa = +|- 0.0351259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {2,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00182987 1.62374367 12.6209402 +Pt 2.83752519 1.62014555 12.58228498 +Pt 5.67642079 1.63188669 12.61634978 +Pt 1.42122484 4.08254297 12.58650731 +Pt 4.25227393 4.07816103 12.60052499 +Pt 7.08151826 4.05751922 12.63519858 +Pt 2.84520522 6.53081477 12.60968183 +Pt 5.65387149 6.53319121 12.62047661 +Pt 8.48883158 6.52537715 12.57447569 +Pt 0.01514634 -0.03695445 14.99733393 +Pt 2.84801496 -0.01862795 14.92819839 +Pt 5.63563282 -0.04716648 14.88633663 +Pt 1.46395544 2.45101945 14.89254799 +Pt 4.24528511 2.43678429 14.91299205 +Pt 7.09756112 2.44410204 15.00790545 +Pt 2.83950318 4.87860019 14.9312482 +Pt 5.67198468 4.89111784 14.9351386 +Pt 8.51255789 4.89689193 14.92743729 +O 7.02307679 2.0219786 17.10004339 +C 7.92542464 1.24033322 17.62094288 +C 7.46327858 0.36161798 18.7631425 +H 8.26665615 0.21612171 16.64850567 +H 8.95888918 1.6120377 17.67040957 +H 7.26441196 1.00428621 19.62734741 +H 6.53798685 -0.15187927 18.4985264 +H 8.23104677 -0.36381565 19.03563841 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 946, +label = "[Pt]C=N + vacantX <=> N=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.48149e-08,'m^2/(molecule*s)'), n=0.548015, Ea=(191.6,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05706, dn = +|- 0.00714879, dEa = +|- 0.0450229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {5,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 N u0 p1 c0 {5,S} {6,D} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01646406 1.6200144 12.65999792 +Pt 2.87681315 1.63402633 12.63602384 +Pt 5.67216364 1.60798182 12.62718696 +Pt 1.40671398 4.05896306 12.61014591 +Pt 4.26097864 4.05985647 12.62594951 +Pt 7.08058296 4.05022309 12.61717914 +Pt 2.83814248 6.50324624 12.58196958 +Pt 5.66625606 6.52174235 12.57937588 +Pt 8.49255954 6.4912118 12.60228102 +Pt 0.02829141 -0.11491105 14.91957365 +Pt 2.84189803 -0.05763809 14.92338327 +Pt 5.66963254 -0.16501609 14.89175779 +Pt 1.47139561 2.35798741 14.9279515 +Pt 4.22711257 2.33289789 15.06634468 +Pt 7.1866138 2.24115339 15.10943395 +Pt 2.83289875 4.81463926 14.92340246 +Pt 5.68496231 4.93063996 14.95716578 +Pt 8.49748378 4.79942665 15.04730492 +N 5.63224406 2.49254403 16.49779492 +C 6.88263437 3.96545162 16.20409437 +H 7.05094499 4.13102791 17.26600745 +H 5.70444827 1.74870619 17.20343894 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 947, +label = "NN[Pt] + [Pt]N=C <=> NN=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20171e-13,'m^2/(molecule*s)'), n=1.45648, Ea=(20.3811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01923, dn = +|- 0.00245365, dEa = +|- 0.015453 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02654327 1.64942771 12.68347339 +Pt 2.81325644 1.61041997 12.54831236 +Pt 5.69375709 1.64286299 12.58297944 +Pt 1.43181426 4.09582078 12.62052917 +Pt 4.28774704 4.0958792 12.58486648 +Pt 7.11667848 4.09981885 12.63612419 +Pt 2.86348534 6.54266897 12.59660859 +Pt 5.67976416 6.50273961 12.65887368 +Pt 8.52214648 6.52465629 12.62526335 +Pt 0.07988492 -0.01050677 14.96723558 +Pt 2.88683433 0.01455519 14.92809634 +Pt 5.75530729 0.05077691 14.8996257 +Pt 1.49768578 2.4310193 14.92002757 +Pt 4.22991616 2.41951295 14.81790095 +Pt 7.16493814 2.46346313 15.05607026 +Pt 2.95086692 4.91168483 14.89990256 +Pt 5.74858608 4.87899145 15.08023639 +Pt 8.69267816 4.98252684 15.02893822 +N 5.62780843 3.05389066 17.59048245 +N 6.44718573 3.59806232 16.64001433 +H 5.36764633 3.7296256 18.30643429 +H 4.82670705 2.54350192 17.20736549 +H 7.44198072 4.21105009 17.10604979 +N 8.5706199 4.82938457 17.04250796 +C 9.39825986 5.13157298 17.95615308 +H 10.36080818 5.6016829 17.74904658 +H 9.14263733 4.92316378 18.99819436 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 948, +label = "[Pt]C=CC=[Pt] + O=C(O)[Pt] <=> [Pt]C=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.97299e-13,'m^2/(molecule*s)'), n=1.73351, Ea=(182.286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03332, dn = +|- 0.00422236, dEa = +|- 0.0265923 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01893585 1.63661981 12.62122631 +Pt 2.82614496 1.64983953 12.57931932 +Pt 5.67198145 1.634471 12.62010945 +Pt 1.38665899 4.10833463 12.63600264 +Pt 4.2649507 4.10811625 12.6345645 +Pt 7.07243279 4.07530338 12.63236945 +Pt 2.8272531 6.53282073 12.59193728 +Pt 5.67183203 6.54047608 12.60908483 +Pt 8.47398021 6.5389537 12.6115048 +Pt 0.01165131 -0.04890812 14.90204047 +Pt 2.82162597 0.11213513 14.99380837 +Pt 5.62806159 -0.05295094 14.90187549 +Pt 1.41739746 2.4554045 14.91794458 +Pt 4.22653936 2.45797408 14.91280654 +Pt 7.06942297 2.28752925 15.07627376 +Pt 2.81721852 4.89324767 14.93981151 +Pt 5.64416546 4.89218132 15.04332222 +Pt 8.47918522 4.87495502 15.04890636 +C 7.0215194 3.79598104 17.49809241 +C 7.05360291 4.79898376 16.46233811 +C 7.02669394 2.50960928 17.0489266 +H 6.98331373 4.07151706 18.55073566 +H 6.9911582 1.64519299 17.70752733 +H 7.10885203 6.11634834 17.01736725 +O 1.66763162 0.24058817 17.92867624 +O 3.95888073 0.36970637 17.91938753 +C 2.91909914 -0.06731 17.46851561 +H 1.77096001 0.96785853 18.57053952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 949, +label = "O=C=C[Pt] + [Pt]C#N <=> O=C=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.80857e-06,'m^2/(molecule*s)'), n=0.121902, Ea=(122.135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01537, dn = +|- 0.0019649, dEa = +|- 0.0123749 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 *2 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0115999 1.64292599 12.62014347 +Pt 2.82953107 1.64438831 12.56807931 +Pt 5.67312333 1.64740867 12.60449999 +Pt 1.40711869 4.10449863 12.62711056 +Pt 4.26957207 4.10889758 12.63421437 +Pt 7.09066359 4.0869974 12.62897545 +Pt 2.83641141 6.54389183 12.5982733 +Pt 5.66265337 6.51368236 12.63784748 +Pt 8.4944486 6.53240647 12.60346605 +Pt 0.00375981 0.01356786 14.93694955 +Pt 2.82342777 0.05083135 14.89782135 +Pt 5.67116976 0.0146019 14.90226605 +Pt 1.42974024 2.44755728 14.92073708 +Pt 4.21525548 2.44583271 14.91029311 +Pt 7.07973247 2.40450207 15.04559211 +Pt 2.85198144 4.91529166 14.93219924 +Pt 5.67778 4.91143784 15.09444328 +Pt 8.55093381 4.9348584 15.02461166 +O 6.70715781 2.21753524 17.91670805 +C 6.29768721 4.3845158 16.88962749 +C 6.67604584 2.94492222 16.9612018 +H 5.8653255 4.840186 17.78100756 +N 8.40320188 5.36940278 18.11297117 +C 8.2123405 5.09997786 16.9712728 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 950, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84788e-13,'m^2/(molecule*s)'), n=1.53094, Ea=(160.913,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00973, dn = +|- 0.00124717, dEa = +|- 0.00785464 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0126739 1.65497223 12.61968812 +Pt 2.83670096 1.66501995 12.57564488 +Pt 5.67512234 1.65596898 12.63444622 +Pt 1.42324482 4.10234875 12.58234509 +Pt 4.24695507 4.06975657 12.68993875 +Pt 7.0751281 4.10413761 12.60659978 +Pt 2.79360345 6.56661367 12.66035283 +Pt 5.62180295 6.50637301 12.60189684 +Pt 8.50374293 6.56492697 12.58942701 +Pt 0.02569786 0.04854894 14.95463728 +Pt 2.77505407 0.02826711 14.8193286 +Pt 5.72321733 0.02211569 15.04866227 +Pt 1.46184498 2.50125829 14.92494238 +Pt 4.22252413 2.49486367 15.03573041 +Pt 7.2460366 2.52596888 14.99594499 +Pt 2.83596191 4.95367507 14.94525214 +Pt 5.66864495 5.0146967 15.06757607 +Pt 8.55813103 4.97444413 14.87717279 +C 6.39428262 5.2532131 18.09906371 +C 6.23426821 4.51611329 16.98675164 +C 6.29008653 3.18346727 16.59426794 +H 6.69759675 4.77788518 19.02677478 +H 6.2387462 6.32404225 18.10161976 +H 5.60494445 2.08548148 16.96845305 +N 4.83723707 1.12648247 16.52100546 +H 4.06455586 0.70949471 17.0505577 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 951, +label = "CC(O)=[Pt] + CN[Pt] <=> CC(O)[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25623e-07,'m^2/(molecule*s)'), n=0.254958, Ea=(55.1545,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03848, dn = +|- 0.00486465, dEa = +|- 0.0306375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03515766 1.62324747 12.71154817 +Pt 2.81945593 1.64480204 12.57873351 +Pt 5.67397442 1.66065215 12.63718574 +Pt 1.40124299 4.0831216 12.58229945 +Pt 4.23712588 4.09499852 12.58295826 +Pt 7.07569955 4.06181377 12.62435699 +Pt 2.83181731 6.55346827 12.62093276 +Pt 5.63945125 6.56338279 12.60593218 +Pt 8.48305254 6.54479131 12.56633353 +Pt -0.00407269 -0.00129926 15.06490304 +Pt 2.83338399 0.02799214 14.9070395 +Pt 5.6126115 0.01885774 14.88889026 +Pt 1.40867118 2.48104499 14.93048827 +Pt 4.2028522 2.46907144 14.90861787 +Pt 7.01976801 2.52039865 15.20364198 +Pt 2.79337515 4.90053926 14.89535575 +Pt 5.64596942 4.93270893 14.87239074 +Pt 8.48199608 4.94787597 14.90330383 +O 8.24624557 3.10653154 17.76506844 +C 5.90846564 3.16570826 18.03724051 +C 7.080972 2.69835576 17.21206564 +H 5.74131932 4.23087942 17.83986333 +H 5.00218938 2.6219079 17.77245996 +H 6.12940077 3.04235511 19.10227907 +H 8.97275885 2.99482293 17.10437475 +N 0.03289953 -0.19097629 17.09635927 +C -1.07924336 0.12937009 17.84331986 +H -0.90611496 0.14850188 18.92480263 +H -1.98499963 -0.41107036 17.55354756 +H -1.42677669 1.27504101 17.56952861 +H 0.91007801 0.12475416 17.49800142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 952, +label = "[Pt]CCC=[Pt] + [Pt]N=C <=> [Pt]=CCC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.83026e-11,'m^2/(molecule*s)'), n=1.7147, Ea=(107.77,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02098, dn = +|- 0.00267495, dEa = +|- 0.0168468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01338287 1.62749853 12.69837474 +Pt 2.8166708 1.62905449 12.63732127 +Pt 5.71172131 1.61800437 12.65364429 +Pt 1.41619144 4.05714821 12.58433015 +Pt 4.2731655 4.05821152 12.56452334 +Pt 7.08644581 4.06890794 12.58448766 +Pt 2.84853244 6.53858002 12.60556206 +Pt 5.64695409 6.55199031 12.64104354 +Pt 8.51815578 6.56034663 12.60774907 +Pt -0.02721004 -0.10740086 15.13325451 +Pt 2.86777778 -0.0910418 14.94694797 +Pt 5.69372729 -0.11721208 15.08431969 +Pt 1.50803096 2.35627811 15.03032179 +Pt 4.28675087 2.37548042 14.90366494 +Pt 7.05033091 2.43565141 15.03764822 +Pt 2.87177228 4.7891389 14.82256019 +Pt 5.67483719 4.86528318 14.90495725 +Pt 8.49860344 4.87186979 14.86265084 +C 6.90587383 0.98552727 17.62666373 +C 7.12579658 2.3588142 17.04148084 +C 7.0426644 -0.15553403 16.64619407 +H 7.60005487 0.81296941 18.47027515 +H 5.8996888 0.91725713 18.07609939 +H 6.63817307 3.17319463 17.58509924 +H 8.51165122 2.57175528 17.15907966 +H 7.05253127 -1.12431525 17.15462221 +N 1.24989598 2.59008275 17.0185275 +C 2.04369673 2.73589309 18.00112439 +H 1.64456594 2.84962031 19.00973341 +H 3.12419867 2.74889393 17.85520005 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 953, +label = "O=CC=[Pt] + N=[Pt] <=> N[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55021e-07,'m^2/(molecule*s)'), n=0.979874, Ea=(153.664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06861, dn = +|- 0.00854942, dEa = +|- 0.053844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01611636 1.62902019 12.63880828 +Pt 2.82006734 1.60421925 12.5815913 +Pt 5.67642397 1.62695919 12.60960692 +Pt 1.43640903 4.0725845 12.57633051 +Pt 4.26820551 4.13283638 12.56129991 +Pt 7.08027039 4.07085244 12.62021223 +Pt 2.83132526 6.56495184 12.64490361 +Pt 5.71348686 6.51901651 12.72971126 +Pt 8.50413523 6.53579442 12.60591226 +Pt 0.05670203 -0.03075647 14.96583037 +Pt 2.86982565 -0.05003385 15.0992308 +Pt 5.75557265 -0.08258082 14.98403661 +Pt 1.43796806 2.40998858 14.91816489 +Pt 4.18376299 2.54784373 14.78390489 +Pt 7.11374995 2.4114126 15.05897194 +Pt 2.86883889 4.89745685 14.91873101 +Pt 5.72221949 4.8532982 15.13339012 +Pt 8.56856303 4.83168995 14.87306027 +O 4.35181335 3.23558268 18.14241576 +C 4.97672814 2.78849403 17.19680553 +C 6.19785371 3.40395965 16.58971642 +H 4.67877704 1.58254857 16.87821613 +H 6.87857687 3.83087494 17.33433065 +N 4.40260243 0.20220997 16.46560933 +H 4.43989057 -0.51271763 17.20381105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 954, +label = "[Pt]CCC#[Pt] + CC=C[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16105e-07,'m^2/(molecule*s)'), n=0.514192, Ea=(156.35,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0173, dn = +|- 0.00220927, dEa = +|- 0.0139139 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04179983 1.67695528 12.64962278 +Pt 2.87204052 1.62669572 12.67835621 +Pt 5.68418439 1.66665379 12.69052545 +Pt 1.44856781 4.09932259 12.63015362 +Pt 4.25053695 4.08314482 12.59615712 +Pt 7.10478511 4.09857471 12.58185713 +Pt 2.83484004 6.52101394 12.6463309 +Pt 5.67049383 6.61774556 12.57655638 +Pt 8.5066894 6.57382703 12.62339168 +Pt -0.03422383 0.07487024 14.93172208 +Pt 2.84125255 0.00225056 15.23205872 +Pt 5.71647232 0.04759123 14.95511356 +Pt 1.41103167 2.43164809 14.907515 +Pt 4.20751749 2.45096386 15.0627383 +Pt 7.05340642 2.55847584 15.24437137 +Pt 2.88477109 4.90809059 15.13547952 +Pt 5.65018652 5.00737125 14.78467902 +Pt 8.60839594 4.93640265 14.9385717 +C 6.99578755 4.77705023 17.40398846 +C 6.74652849 3.28249675 17.09467246 +C 7.08936271 5.52338497 16.09164616 +H 6.20526559 5.18585304 18.05099187 +H 7.92898041 4.8641368 17.97534008 +H 7.0037789 2.60151201 17.91459147 +H 5.40626985 3.19385455 17.16729251 +C 2.34515229 4.43385784 18.15986527 +C 3.47485982 4.39613901 17.13540714 +C 4.13176435 3.07581864 16.97425315 +H 1.59287637 3.67166688 17.9503851 +H 2.75236901 4.24783247 19.1636 +H 1.86642384 5.41486336 18.16387462 +H 4.18560903 5.20644782 17.32095337 +H 3.86991424 2.28788352 17.68881875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 955, +label = "C=CC=[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26501e-13,'m^2/(molecule*s)'), n=1.80799, Ea=(149.288,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03884, dn = +|- 0.00490963, dEa = +|- 0.0309208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,D} {12,S} +11 *3 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00984126 1.64233834 12.62359375 +Pt 2.83709529 1.6317901 12.58384623 +Pt 5.67988742 1.64365359 12.62669854 +Pt 1.43743774 4.09189829 12.62185022 +Pt 4.23375209 4.08924146 12.62609886 +Pt 7.08233034 4.05692581 12.6295242 +Pt 2.83668537 6.53726204 12.59903419 +Pt 5.66113685 6.5445687 12.60257765 +Pt 8.50959868 6.55225659 12.60989558 +Pt 0.01981372 0.00340362 14.96765997 +Pt 2.83429856 0.00253304 14.92983593 +Pt 5.65354202 -0.02351649 14.97700576 +Pt 1.43393245 2.42899688 14.90233134 +Pt 4.2623614 2.42608455 14.91646644 +Pt 7.0982476 2.52516729 15.11814623 +Pt 2.85642768 4.81722733 15.02494888 +Pt 5.68225272 4.92725767 14.9229283 +Pt 8.48737554 4.9235478 14.91015584 +C 8.06626692 2.73133537 17.99264483 +C 7.80232723 3.25250747 19.21134717 +C 7.02887427 2.23896897 17.11043692 +H 9.09423354 2.68856882 17.64294501 +H 8.59627141 3.63749012 19.84054341 +H 6.78863637 3.32831377 19.59081174 +H 6.01289123 2.28042099 17.51526093 +N 7.05720568 -1.51743923 17.01870657 +C 7.01559121 -0.3317944 16.45770533 +H 7.12966379 0.8057879 17.0867337 +H 7.7814505 -1.70727237 17.71175473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 956, +label = "CC(=O)[Pt] + CC(=O)[Pt] <=> CC(=O)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.62329e-19,'m^2/(molecule*s)'), n=2.26925, Ea=(189.453,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.0023531, dEa = +|- 0.0148197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03421001 1.5984841 12.62009692 +Pt 2.84122293 1.59967954 12.60579377 +Pt 5.65175494 1.61797707 12.63050361 +Pt 1.4096836 4.0473078 12.57582129 +Pt 4.24951812 4.05038684 12.62244767 +Pt 7.05993338 4.06509956 12.60380355 +Pt 2.82794894 6.50811441 12.58946577 +Pt 5.65434547 6.47763899 12.63331519 +Pt 8.49055827 6.51569702 12.5822716 +Pt 0.00713436 -0.11459554 14.94499402 +Pt 2.80834666 -0.09966201 14.93125274 +Pt 5.64470213 -0.07313817 14.90581535 +Pt 1.40992938 2.35892961 14.89453063 +Pt 4.17107221 2.38015115 15.03274749 +Pt 7.12617378 2.35610867 14.94043885 +Pt 2.79900032 4.84596584 14.89200151 +Pt 5.62354836 4.76443663 15.11951597 +Pt 8.50058071 4.86063866 14.87362678 +O 6.90607195 3.00945313 16.94160996 +C 5.88166571 4.78623258 18.15359857 +C 5.86626803 3.77953495 17.00334402 +H 5.00001832 5.42291545 18.14943989 +H 5.94307841 4.24132472 19.10143026 +H 6.77389301 5.40859312 18.04894098 +O 4.74084288 1.51394562 17.73219463 +C 3.17651739 3.30867888 17.95286573 +C 4.37974854 2.61010377 17.33453738 +H 2.30527603 2.66488015 17.80476283 +H 3.35205743 3.40706273 19.02859459 +H 2.98048042 4.28623164 17.51330937 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 957, +label = "ON[Pt] + [Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72935e-11,'m^2/(molecule*s)'), n=0.917782, Ea=(38.0219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00533, dn = +|- 0.000685215, dEa = +|- 0.00431547 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {6,S} +3 *1 N u0 p1 c0 {2,S} {4,S} {5,S} {7,vdW} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,vdW} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0161291 1.65124308 12.63060788 +Pt 2.82537959 1.65440668 12.58310473 +Pt 5.65977276 1.66776508 12.62806694 +Pt 1.40199488 4.11199089 12.59106615 +Pt 4.23277853 4.11168783 12.6045177 +Pt 7.05794667 4.08388449 12.64953763 +Pt 2.82697153 6.56720965 12.61206529 +Pt 5.64189237 6.56180776 12.60780975 +Pt 8.47524946 6.55885792 12.57690135 +Pt -0.0336774 0.03361071 15.03211107 +Pt 2.79277201 0.05015455 14.92068985 +Pt 5.60617565 0.03323225 14.90183726 +Pt 1.41305609 2.51067966 14.89525767 +Pt 4.20018195 2.50144468 14.92930911 +Pt 7.02971308 2.53680804 15.06208785 +Pt 2.79634236 4.95506693 14.93208329 +Pt 5.61963446 4.97534762 14.94625334 +Pt 8.4675236 4.97190761 14.91681225 +O 7.94707884 2.97527796 17.88337725 +N 7.32159743 2.02226165 17.05404427 +H 6.42657395 1.86382751 17.52486061 +H 8.82972551 3.09255845 17.47805972 +H 8.08759354 0.67254498 16.50118765 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 958, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11828e-11,'m^2/(molecule*s)'), n=0.668279, Ea=(88.6648,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01942, dn = +|- 0.00247758, dEa = +|- 0.0156037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00659972 1.62120058 12.62877547 +Pt 2.83276151 1.64404135 12.57911955 +Pt 5.66957068 1.64708153 12.58512893 +Pt 1.41582374 4.09416984 12.5718139 +Pt 4.26618905 4.10551417 12.62026661 +Pt 7.06051855 4.11669605 12.63624116 +Pt 2.85172124 6.55677665 12.6201767 +Pt 5.65194865 6.5311051 12.66364878 +Pt 8.49869407 6.54363304 12.57664402 +Pt 0.00536295 0.07849194 15.02868718 +Pt 2.87324509 0.03137628 14.88985726 +Pt 5.65704649 0.02570133 14.89784914 +Pt 1.45740553 2.50745839 14.91933474 +Pt 4.2570714 2.46165279 14.90148159 +Pt 7.09637714 2.48972271 14.90377129 +Pt 2.83665845 4.91605877 14.89473648 +Pt 5.72045414 4.88545058 15.13331683 +Pt 8.54478639 4.93127934 14.92464617 +C 4.99724213 3.97948842 18.01249289 +C 5.7215663 4.98655609 17.15578906 +H 5.47539182 2.99266254 17.94906418 +H 3.94926836 3.8555935 17.73125919 +H 5.0443527 4.28863434 19.06627261 +H 6.72666841 5.20492673 17.53485804 +H 5.06129314 6.15397934 17.18674697 +N 0.21444232 -0.0404484 17.09960449 +C -0.94177636 0.08391065 18.00342254 +H -1.40477228 1.06905602 17.89698412 +H -1.68084026 -0.67634281 17.752521 +H -0.61548734 -0.04511629 19.04097633 +H 0.93415416 0.63401133 17.36856812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 959, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01057e-13,'m^2/(molecule*s)'), n=0.83572, Ea=(50.8472,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04795, dn = +|- 0.00603375, dEa = +|- 0.0380004 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00613657 1.67327252 12.64509428 +Pt 2.85521962 1.64668422 12.57478649 +Pt 5.70239923 1.65706315 12.63686331 +Pt 1.45874788 4.11466894 12.61913423 +Pt 4.25072965 4.11415179 12.61527466 +Pt 7.10749541 4.05436823 12.63356998 +Pt 2.84724583 6.55440758 12.59710431 +Pt 5.66779775 6.56854456 12.61809424 +Pt 8.52322511 6.56416773 12.60934907 +Pt 0.11612163 -0.00190251 14.91840758 +Pt 2.89093127 0.03035391 14.9285902 +Pt 5.65407419 0.01478183 14.97771776 +Pt 1.51688436 2.50545088 14.90179021 +Pt 4.28340491 2.48786879 14.88313154 +Pt 7.15874546 2.52781549 15.30413672 +Pt 2.89668217 4.9140311 15.0858981 +Pt 5.74593839 4.91488866 14.89103669 +Pt 8.53571829 4.94463904 14.90553724 +C 5.46925756 2.33332718 17.98423015 +C 7.72486374 3.39049215 18.10434221 +C 6.84168729 2.62019639 17.4275508 +H 5.47430248 2.49862078 19.06679305 +H 5.15154763 1.30822215 17.79064097 +H 4.7154157 2.9888101 17.53640673 +H 7.43863205 3.84763059 19.04859968 +H 8.73648616 3.56137285 17.75833871 +C 7.09740506 -1.51970622 17.00627786 +C 6.98759401 -0.15142539 16.47659059 +C 7.73592087 1.02823844 16.71586093 +H 8.0095572 -1.73118996 17.56867219 +H 6.20012288 -1.88319053 17.50691067 +H 8.5755236 1.04237698 17.39989446 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 960, +label = "[Pt]CCC=[Pt] + C=C=C[Pt] <=> [Pt]=CCC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.53315e-16,'m^2/(molecule*s)'), n=1.47855, Ea=(83.5299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04824, dn = +|- 0.00606952, dEa = +|- 0.0382257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01362281 1.59473365 12.66259586 +Pt 2.81559218 1.60033752 12.62488005 +Pt 5.68957786 1.60942104 12.63995425 +Pt 1.408714 4.04986859 12.57739627 +Pt 4.2521276 4.0580133 12.54548967 +Pt 7.07972327 4.04830377 12.5882901 +Pt 2.85835346 6.54212323 12.65325276 +Pt 5.63418082 6.54975197 12.6685956 +Pt 8.47689229 6.56430202 12.65447319 +Pt -0.06693681 -0.20469877 15.36804382 +Pt 2.89102789 -0.1051827 15.08802887 +Pt 5.66146506 -0.09632227 15.03896967 +Pt 1.41117883 2.47902151 14.93912321 +Pt 4.26164592 2.39632892 14.87513159 +Pt 7.07912323 2.43600994 15.04736007 +Pt 2.8385561 4.7790551 14.83522745 +Pt 5.66280826 4.81025274 14.84861999 +Pt 8.50848007 4.85977935 14.87866076 +C 6.77374953 1.02520758 17.64641392 +C 7.25679439 2.31230201 17.03071344 +C 6.83227134 -0.16206476 16.71236653 +H 7.31628674 0.80667798 18.58103283 +H 5.72193818 1.17955028 17.94152015 +H 7.1201443 3.21857706 17.62726331 +H 8.57353555 2.19271075 17.12294561 +H 6.73279532 -1.11015814 17.24593538 +C 2.44308727 -0.34697934 17.21018815 +C 1.39035396 0.45862602 16.68486308 +C 1.3219794 1.87976189 16.85450701 +H 2.2881797 -1.40375412 17.39251696 +H 3.18516979 0.1301519 17.84902255 +H 1.88094013 2.39924067 17.63798583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 961, +label = "CC(O)=[Pt] + N=[Pt] <=> CC(=N)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46079e-06,'m^2/(molecule*s)'), n=-0.120205, Ea=(68.3861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02763, dn = +|- 0.00351156, dEa = +|- 0.0221157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,S} {10,S} +3 *2 N u0 p1 c0 {5,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00828395 1.62730442 12.59991277 +Pt 2.84694197 1.62201715 12.54927217 +Pt 5.69515315 1.6351227 12.64975218 +Pt 1.4100934 4.08642337 12.59957965 +Pt 4.26079968 4.09621338 12.63896996 +Pt 7.06340166 4.08717964 12.62533253 +Pt 2.82871169 6.53280205 12.60282013 +Pt 5.65540866 6.51566226 12.63298538 +Pt 8.50149501 6.49986065 12.6481268 +Pt -0.03840052 0.01548961 14.93150156 +Pt 2.81502142 0.02147451 14.91803218 +Pt 5.64100611 -0.00378715 14.94477835 +Pt 1.4578746 2.40774452 14.86925102 +Pt 4.20185502 2.43084526 14.90675941 +Pt 7.03785522 2.44644743 15.02029697 +Pt 2.78185963 4.90182626 14.93210719 +Pt 5.55243649 4.93971231 15.11198645 +Pt 8.46790673 4.91747967 15.01797751 +O 6.40209214 5.88306673 17.71287953 +C 5.27841201 3.85918213 18.00038077 +C 5.90895517 4.84589804 17.06586813 +H 5.22168069 2.86554288 17.56331057 +H 5.82462724 3.83823713 18.94646864 +H 4.25644772 4.2079308 18.19233135 +H 6.71522629 6.56568042 17.0598205 +N 7.74609995 3.68471457 16.47937222 +H 8.47843122 3.26271798 17.0678445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 962, +label = "C=CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.51939e-15,'m^2/(molecule*s)'), n=1.87497, Ea=(108.326,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02668, dn = +|- 0.00339219, dEa = +|- 0.0213639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03423345 1.60590457 12.63557434 +Pt 2.81371967 1.59337861 12.56538155 +Pt 5.69337566 1.57829897 12.58928319 +Pt 1.46460999 4.07499464 12.60886548 +Pt 4.27144833 4.15826024 12.54908094 +Pt 7.09735426 4.05634444 12.61748998 +Pt 2.81601446 6.50271121 12.78168271 +Pt 5.71413829 6.53332194 12.72242249 +Pt 8.51302433 6.52176949 12.62593515 +Pt 0.05686686 -0.03304104 15.00088133 +Pt 2.92350282 -0.03099169 15.11596426 +Pt 5.74529495 -0.11964757 15.13296675 +Pt 1.41151277 2.38556498 14.8781671 +Pt 4.23136103 2.51157945 14.67947729 +Pt 7.06670175 2.39805867 15.1160912 +Pt 2.93136313 4.82008134 15.26140688 +Pt 5.8049483 4.90408337 15.05072075 +Pt 8.60973721 4.81169841 14.88840323 +C 4.59822139 2.95349743 16.71500237 +C 3.53372774 3.89070134 17.13483013 +C 5.95524166 3.41356773 16.54856213 +H 4.43974092 1.60536948 16.88048617 +H 2.63457979 3.41650827 17.52612706 +H 3.86186493 4.74511022 17.73268248 +H 6.56445224 3.71522621 17.40712221 +N 4.35143556 0.27482729 16.62016355 +C 4.30370356 -0.5878674 17.80642322 +H 5.17546272 -0.37584431 18.43721896 +H 3.39393209 -0.36975682 18.37731005 +H 4.31363204 -1.65065941 17.54337809 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 963, +label = "CC(O)=[Pt] + O=C=[Pt] <=> OC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.163946,'m^2/(molecule*s)'), n=-1.22781, Ea=(191.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.15071, dn = +|- 0.0180859, dEa = +|- 0.113904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,D} +10 *1 C u0 p0 c0 {9,D} {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04911059 1.61577738 12.59649736 +Pt 2.81301306 1.61058267 12.6061636 +Pt 5.63236156 1.62097342 12.65569974 +Pt 1.37798804 4.06926709 12.61228912 +Pt 4.21356221 4.05934117 12.61873898 +Pt 7.03152057 4.01965503 12.70858133 +Pt 2.79232369 6.5036682 12.60421736 +Pt 5.64484567 6.48447358 12.60112233 +Pt 8.45574077 6.49758041 12.58926112 +Pt -0.03516681 -0.05106697 14.86958381 +Pt 2.76298512 -0.04865214 14.9296764 +Pt 5.55713575 -0.07301102 14.90798988 +Pt 1.34827025 2.39228833 14.89372436 +Pt 4.14187573 2.3882496 15.061256 +Pt 7.03041171 2.38620993 15.14409932 +Pt 2.71218313 4.88400038 15.02999633 +Pt 5.6007276 4.88011082 15.07803297 +Pt 8.42637776 4.87857761 14.97850817 +O 4.14553675 4.10639926 17.52929188 +C 7.13579261 4.69536904 18.96068907 +C 4.14083716 4.08420447 16.18580067 +H 8.20858823 4.60360529 19.00652693 +H 6.68023926 5.64207705 18.72094299 +H 6.51512159 3.86656308 19.26612988 +H 3.23676442 3.94800162 17.85799087 +O 7.15908666 1.540311 18.04132326 +C 7.11103393 1.89300927 16.94028984 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 964, +label = "[Pt]CCC#[Pt] + NO[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13571e-07,'m^2/(molecule*s)'), n=0.874901, Ea=(153.839,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04571, dn = +|- 0.00575837, dEa = +|- 0.0362661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04386632 1.67732047 12.65439648 +Pt 2.84886668 1.63065151 12.66813184 +Pt 5.68342291 1.68628758 12.6687295 +Pt 1.40929566 4.09039845 12.58943479 +Pt 4.23708292 4.08778305 12.5996872 +Pt 7.07153536 4.11078688 12.59449445 +Pt 2.82574363 6.56122971 12.5832049 +Pt 5.65869794 6.59881442 12.60226846 +Pt 8.48803188 6.58591942 12.61137776 +Pt -0.05355287 0.05916148 14.9456361 +Pt 2.79490879 -0.01088374 15.22265355 +Pt 5.69136417 0.06717914 14.92190208 +Pt 1.4069066 2.45147641 14.93218884 +Pt 4.15915071 2.43169935 14.99600212 +Pt 7.11803811 2.54766536 15.18258877 +Pt 2.80928051 4.94955825 14.89962837 +Pt 5.56800421 4.96557039 14.87533643 +Pt 8.56633434 4.9596006 14.90681246 +C 7.07040448 4.75985068 17.40717085 +C 7.05722581 3.24687077 17.0725028 +C 7.05827395 5.51071684 16.09621972 +H 6.19168147 5.0221674 18.01780401 +H 7.95893395 5.02082421 17.99967954 +H 7.65199405 2.65681573 17.7768691 +H 5.63330321 2.86587594 17.23692046 +O 4.54798586 2.57665638 17.23829487 +N 3.78955529 3.40098395 18.11863756 +H 3.29696336 4.08053252 17.53135707 +H 3.09773192 2.77527331 18.53043952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 965, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83023e-21,'m^2/(molecule*s)'), n=2.57333, Ea=(73.2318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04474, dn = +|- 0.00563958, dEa = +|- 0.0355179 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00258601 1.60715151 12.62594092 +Pt 2.83013406 1.63558355 12.57720614 +Pt 5.6725538 1.62532928 12.60969339 +Pt 1.38130581 4.07535898 12.59439947 +Pt 4.27898264 4.09481957 12.61717648 +Pt 7.07721964 4.1477617 12.72035246 +Pt 2.83419511 6.53664079 12.57503921 +Pt 5.64631405 6.53887996 12.66943892 +Pt 8.48978897 6.53916556 12.63209269 +Pt -0.01536033 0.03354519 15.07148167 +Pt 2.82909545 0.03152743 14.91971269 +Pt 5.6848316 0.02574466 14.9692203 +Pt 1.42356366 2.43660852 14.91421806 +Pt 4.24996622 2.44319296 14.88842939 +Pt 7.09722158 2.48619915 14.92060159 +Pt 2.82627431 4.86211841 14.86348032 +Pt 5.68606803 4.9077696 15.21351898 +Pt 8.50717178 4.9095305 15.16854518 +C 5.10248708 3.96722413 18.07605342 +C 5.42548456 5.11751684 17.16694678 +H 5.97465216 3.29989228 18.10596198 +H 4.26349087 3.37116173 17.71065492 +H 4.89873576 4.31007573 19.09615918 +H 6.06012054 5.89421444 17.60460666 +H 4.26040386 5.93802536 17.20649235 +C 5.22545012 -1.95947431 17.01535769 +C 6.42451564 -1.32138075 16.42468889 +C 7.61348781 -0.59784507 16.85349118 +H 5.41924311 -2.89680983 17.54248452 +H 4.57754256 -1.28989446 17.58671221 +H 7.55453855 0.13225248 17.66662388 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 966, +label = "O=C(O)[Pt] + [Pt] <=> O=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95504e-10,'m^2/(molecule*s)'), n=0.829832, Ea=(105.017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00937, dn = +|- 0.0012013, dEa = +|- 0.00756574 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01187914 1.66047053 12.61758084 +Pt 2.83083362 1.65361653 12.57921763 +Pt 5.67075722 1.65996726 12.6133319 +Pt 1.41155353 4.11220372 12.5912165 +Pt 4.24530659 4.11167599 12.59245841 +Pt 7.07233035 4.0685123 12.67173818 +Pt 2.83075908 6.56427162 12.59241323 +Pt 5.66146164 6.55768909 12.59057457 +Pt 8.48458454 6.55461371 12.58216716 +Pt 0.00855381 0.04278618 14.92523176 +Pt 2.82593138 0.06534942 14.92552852 +Pt 5.63986328 0.03931281 14.89774342 +Pt 1.44357407 2.51895256 14.8982548 +Pt 4.22321573 2.51485338 14.89959883 +Pt 7.07965086 2.57573062 15.09021644 +Pt 2.82772989 4.96550431 14.92136731 +Pt 5.63972098 4.99782315 14.93078682 +Pt 8.50880414 5.00123498 14.92571517 +O 5.86710069 2.3804756 17.79433221 +O 8.04830273 3.04886908 17.92339861 +C 7.12365171 2.5747629 17.30895495 +H 5.84382058 2.750297 18.69800602 +H 7.36333527 1.54660377 16.44107888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 967, +label = "O=C=C[Pt] + [Pt]N=O <=> O=NC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08819e-05,'m^2/(molecule*s)'), n=0.1081, Ea=(118.753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02566, dn = +|- 0.00326405, dEa = +|- 0.0205569 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {1,D} {4,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03074707 1.62841765 12.61827134 +Pt 2.81825077 1.61671292 12.56642442 +Pt 5.67908048 1.63213813 12.63768729 +Pt 1.3919519 4.07339915 12.60005513 +Pt 4.25476169 4.08390743 12.62563497 +Pt 7.06205796 4.0841246 12.64036058 +Pt 2.81775068 6.52464827 12.593837 +Pt 5.64981538 6.5032704 12.6288686 +Pt 8.48426882 6.51079516 12.61665696 +Pt -0.04058052 -0.02047512 14.91693217 +Pt 2.81091156 -0.0163409 14.91970558 +Pt 5.62478559 -0.03753946 14.93013999 +Pt 1.42329547 2.40114903 14.91261199 +Pt 4.19260122 2.38700378 14.89701035 +Pt 7.05721906 2.42029146 15.05727151 +Pt 2.77706054 4.88040382 14.90336459 +Pt 5.55161464 4.90861775 15.07932505 +Pt 8.49193538 4.89821204 15.03904803 +O 8.87238653 4.72616537 17.9090109 +C 7.450192 3.05447157 16.86801133 +C 8.33434029 4.20303107 16.96147939 +H 7.25133904 2.45552399 17.75881632 +O 4.88020028 4.45409159 17.85202485 +N 5.72667453 4.55615737 17.03757078 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 968, +label = "NC=[Pt] + O=C=C[Pt] <=> NC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.87182e-14,'m^2/(molecule*s)'), n=1.95411, Ea=(147.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05806, dn = +|- 0.0072717, dEa = +|- 0.045797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01903628 1.63120493 12.62494096 +Pt 2.83215454 1.63249479 12.58727155 +Pt 5.67826299 1.6412393 12.63309336 +Pt 1.4343954 4.08222193 12.58075205 +Pt 4.26280566 4.07747545 12.65054922 +Pt 7.07937489 4.09143613 12.60665309 +Pt 2.81182345 6.54961789 12.6368164 +Pt 5.64498121 6.4963575 12.63679799 +Pt 8.5120649 6.56213211 12.60283836 +Pt 0.00727864 -0.01458069 14.95596944 +Pt 2.78786676 -0.03886291 14.90551465 +Pt 5.69024518 0.04239659 15.10484106 +Pt 1.39815347 2.44787849 14.91633198 +Pt 4.12607255 2.4032993 14.93046326 +Pt 7.16894285 2.5039967 15.03307052 +Pt 2.85214178 4.92263149 14.93706274 +Pt 5.69983032 4.86089718 15.15380693 +Pt 8.57845122 4.94684643 14.85567522 +N 7.07578398 4.18626483 17.70614348 +C 6.41727626 3.69138448 16.63970494 +H 7.32938916 3.57580815 18.47214461 +H 7.50511031 5.10385639 17.68924247 +H 5.57963078 2.79910835 16.991022 +O 5.27351428 -0.08879569 17.96032155 +C 4.43884789 1.90528355 16.84560849 +C 5.08549042 0.59399865 16.97336328 +H 3.71618641 2.18038005 17.61819297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 969, +label = "[Pt]CCC[Pt] + N=[Pt] <=> [Pt]CCC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.69244e-08,'m^2/(molecule*s)'), n=0.643176, Ea=(194.217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01535, dn = +|- 0.00196294, dEa = +|- 0.0123626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01416816 1.6298498 12.62380643 +Pt 2.85668205 1.63082744 12.61056845 +Pt 5.67284032 1.60555041 12.70220476 +Pt 1.42955244 4.06985052 12.58190482 +Pt 4.25912319 4.04020965 12.62385492 +Pt 7.07831764 4.04453876 12.60196751 +Pt 2.80586596 6.54066157 12.65430913 +Pt 5.65387706 6.52495606 12.55905044 +Pt 8.50276807 6.52818647 12.58961662 +Pt 0.05712039 -0.01148543 14.91478028 +Pt 2.82188265 -0.02200986 14.87163754 +Pt 5.70859398 -0.04177513 15.04062595 +Pt 1.44370628 2.43231814 14.90576045 +Pt 4.28985836 2.44912493 15.11405462 +Pt 7.13194545 2.48001627 15.12996117 +Pt 2.87833899 4.85603339 14.90884144 +Pt 5.69430655 4.91750464 14.892264 +Pt 8.51377192 4.8679358 14.86338196 +C 5.67445141 3.04571227 17.73759637 +C 7.04620105 2.61323318 17.22226778 +C 4.50693017 2.29640216 17.13192591 +H 5.52518243 4.1233362 17.5705534 +H 5.65715511 2.89555629 18.83099543 +H 7.82689131 3.31077737 17.52885642 +H 7.29906343 1.6050564 17.55389308 +H 3.55646333 2.40947137 17.66030501 +H 4.84146872 1.12660673 17.2287312 +N 5.44171347 -0.13063101 16.96276033 +H 4.59579439 -0.70483351 17.14053305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 970, +label = "C=CC=[Pt] + [Pt]C#N <=> C=CC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86462e-14,'m^2/(molecule*s)'), n=1.91321, Ea=(119.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04727, dn = +|- 0.00595022, dEa = +|- 0.0374744 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01961909 1.63044363 12.62700904 +Pt 2.84389887 1.63045858 12.59326341 +Pt 5.66689183 1.64052353 12.63989341 +Pt 1.42737708 4.08013911 12.58843801 +Pt 4.26202105 4.06661143 12.63797076 +Pt 7.08046188 4.07936137 12.61097918 +Pt 2.83747792 6.53071957 12.59096532 +Pt 5.65669877 6.50734789 12.62693722 +Pt 8.50238835 6.53926382 12.59015517 +Pt 0.01101971 -0.01536045 14.93984778 +Pt 2.82078192 -0.0321771 14.91366787 +Pt 5.69365857 -0.01840866 14.91571108 +Pt 1.41074649 2.42558129 14.91161578 +Pt 4.15628052 2.3655416 15.02619629 +Pt 7.13402031 2.45013262 15.06694966 +Pt 2.85186752 4.89956062 14.91655612 +Pt 5.69412523 4.90510683 15.06534373 +Pt 8.56073219 4.92207096 14.90751525 +C 7.24204055 4.23246877 17.67538846 +C 8.20030492 3.54831205 18.34177884 +C 6.59038265 3.78314212 16.46440018 +H 6.87183151 5.17333881 18.0806974 +H 8.61629729 3.94073981 19.26056033 +H 8.58073561 2.60036581 17.97997595 +H 5.3791141 3.05879393 16.96393508 +N 3.81059343 2.03500226 18.10239338 +C 4.3052381 2.3780701 17.07714113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 971, +label = "O=C=C[Pt] + N[Pt] <=> N=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00747e-07,'m^2/(molecule*s)'), n=0.675177, Ea=(133.895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01075, dn = +|- 0.00137804, dEa = +|- 0.00867883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01691788 1.64367823 12.63111815 +Pt 2.81272562 1.59743516 12.63257759 +Pt 5.68453348 1.66090738 12.59958895 +Pt 1.39030395 4.08933216 12.64346101 +Pt 4.24894561 4.08925272 12.58158479 +Pt 7.09506423 4.09007022 12.63341082 +Pt 2.85296393 6.53810907 12.58184652 +Pt 5.67985259 6.52503301 12.64453262 +Pt 8.50557028 6.55104037 12.59204957 +Pt 0.03996679 0.02574079 14.93485901 +Pt 2.88968651 0.03907671 15.04931444 +Pt 5.7770966 0.06729852 14.86486582 +Pt 1.43402451 2.45562335 14.94683868 +Pt 4.22848145 2.44124414 14.89203551 +Pt 7.11478205 2.4993894 15.10595915 +Pt 2.85091622 4.9155923 14.92082271 +Pt 5.56077925 4.83743827 14.94683142 +Pt 8.62180335 4.9619707 14.98802577 +O 6.98255517 2.41582935 17.96861438 +C 5.9457858 4.37353469 16.91665275 +C 6.62136077 3.0992731 17.04613664 +H 5.11405105 4.50727941 17.6131494 +N 7.83146235 6.1157804 16.51142621 +H 8.54542866 6.52764041 17.12379282 +H 6.91283645 5.3287775 16.97819337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 972, +label = "NC=[Pt] + vacantX <=> [Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75966e-11,'m^2/(molecule*s)'), n=0.980486, Ea=(65.8632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09722, dn = +|- 0.0119538, dEa = +|- 0.0752845 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {7,D} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,D} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,T} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02672066 1.63427055 12.61671476 +Pt 2.86567288 1.62857788 12.59021785 +Pt 5.70087519 1.63023252 12.61713339 +Pt 1.45057553 4.086012 12.5865789 +Pt 4.28639713 4.08926994 12.58977677 +Pt 7.1170501 4.07209962 12.61598142 +Pt 2.86047872 6.54451706 12.61785724 +Pt 5.6681864 6.55576813 12.66237895 +Pt 8.54232445 6.54255149 12.61586342 +Pt 0.17615755 -0.0638848 15.0310519 +Pt 2.95662809 -0.01191679 14.93950581 +Pt 5.72540101 -0.02196056 15.0432652 +Pt 1.52767587 2.4610248 14.90764156 +Pt 4.30133629 2.45879872 14.91934331 +Pt 7.16069049 2.46949127 15.0238785 +Pt 2.91166298 4.85880799 14.90938338 +Pt 5.76925406 4.85882533 14.93867253 +Pt 8.583672 4.89329047 14.93154244 +N 6.79896843 1.0916471 17.60128254 +C 7.11736624 0.8511644 16.29105689 +H 7.30955521 0.70194413 18.37841306 +H 5.98365437 1.65327873 17.80025958 +H 8.28906784 0.11218415 16.62495803 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 973, +label = "CN[Pt] + NC=[Pt] <=> NC[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.85305e-13,'m^2/(molecule*s)'), n=1.6958, Ea=(98.6604,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03384, dn = +|- 0.00428742, dEa = +|- 0.0270021 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00671784 1.63633333 12.62276747 +Pt 2.84180711 1.63441046 12.57433016 +Pt 5.69285716 1.61748567 12.70244261 +Pt 1.41850829 4.08697371 12.58670017 +Pt 4.2499456 4.08000295 12.58334786 +Pt 7.07183858 4.06233086 12.61605534 +Pt 2.81528257 6.54688755 12.63790452 +Pt 5.66308177 6.53708735 12.5737615 +Pt 8.51510335 6.56163143 12.61719405 +Pt 0.01743586 -0.01175077 14.91313026 +Pt 2.80438141 0.00825355 14.91133208 +Pt 5.64571646 -0.03401164 15.16441848 +Pt 1.44508823 2.45113121 14.90028364 +Pt 4.22607897 2.45550061 14.91265893 +Pt 7.09046828 2.49290114 15.05802075 +Pt 2.84609051 4.88664965 14.9181973 +Pt 5.64434344 4.93195001 14.91252622 +Pt 8.4917419 4.91460286 14.87093251 +N 7.27027841 2.53468249 17.0888453 +C 6.24335038 2.14987031 17.90796609 +H 6.5059261 2.059926 18.9672029 +H 5.29593417 2.664111 17.72612331 +H 5.85333233 0.99453278 17.58537091 +H 8.18944309 2.23183965 17.39491491 +N 4.59643269 -0.86897092 17.81850672 +C 5.6609571 -0.32651134 17.17401083 +H 4.71701691 -1.48473197 18.60849416 +H 3.66476799 -0.77736041 17.43604509 +H 6.61014243 -0.68546035 17.58004309 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 974, +label = "NC=[Pt] + O=C[Pt] <=> NC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42581e-19,'m^2/(molecule*s)'), n=2.90049, Ea=(156.615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05026, dn = +|- 0.00631811, dEa = +|- 0.0397913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02517202 1.65826232 12.65252176 +Pt 2.81459917 1.63485959 12.56391646 +Pt 5.68100787 1.65561257 12.60134797 +Pt 1.41903396 4.10377607 12.60539569 +Pt 4.26416938 4.10510781 12.6001481 +Pt 7.09466996 4.10509998 12.63887105 +Pt 2.83817555 6.55436772 12.60020409 +Pt 5.6595007 6.51687164 12.65395841 +Pt 8.50244686 6.5513046 12.60955008 +Pt 0.02674101 0.0373669 14.94932574 +Pt 2.85225394 0.03670754 14.92553215 +Pt 5.70041925 0.05055314 14.92442972 +Pt 1.43734527 2.48123206 14.92406924 +Pt 4.20117581 2.44068129 14.8592306 +Pt 7.10522065 2.49351406 15.09529907 +Pt 2.87471093 4.94004271 14.91418732 +Pt 5.69659766 4.94895517 15.07923771 +Pt 8.61390266 4.98871784 15.02245476 +N 5.50642179 3.30427319 17.59677836 +C 6.23526095 3.66447282 16.51782796 +H 5.84239912 2.59544397 18.23456522 +H 4.64782559 3.78430741 17.83131263 +H 7.46210456 4.21167274 17.01620992 +O 9.39727288 4.45476771 17.85099065 +C 8.45820551 4.95870511 17.23967667 +H 8.03458186 5.95457693 17.48000827 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 975, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]=CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03701e-08,'m^2/(molecule*s)'), n=0.542353, Ea=(189.051,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01589, dn = +|- 0.00203139, dEa = +|- 0.0127936 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +19 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {18,D} +13 C u0 p0 c0 {11,S} {17,S} {19,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} +19 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01163015 1.63285884 12.68755982 +Pt 2.79686786 1.64292923 12.62277145 +Pt 5.67352895 1.62851621 12.65561376 +Pt 1.392089 4.05665558 12.59269586 +Pt 4.24989267 4.0697201 12.56782081 +Pt 7.06289058 4.07087678 12.59540876 +Pt 2.82511179 6.54846632 12.60697222 +Pt 5.62575239 6.56068563 12.62779113 +Pt 8.50347361 6.56693485 12.60368342 +Pt -0.05910099 -0.06645956 15.11496441 +Pt 2.82206556 -0.03657154 14.91029797 +Pt 5.66296012 -0.06955487 15.07775179 +Pt 1.42617963 2.41253688 15.10286431 +Pt 4.22367465 2.4092642 14.91759835 +Pt 7.05440121 2.50722735 15.06011717 +Pt 2.82793269 4.81038743 14.82461628 +Pt 5.63459363 4.90410224 14.90265442 +Pt 8.4664499 4.91911232 14.86526311 +C 6.91352627 1.03948211 17.62014553 +C 7.15937607 2.39453263 17.02542248 +C 7.01720416 -0.10698618 16.63580276 +H 7.57358555 0.86378279 18.48571 +H 5.89182066 1.03662963 18.0389905 +H 6.87970593 3.26414814 17.62502322 +H 8.59360886 2.50188182 17.16534221 +H 7.02321438 -1.07207415 17.15029867 +C 2.13488486 0.64284026 18.35489276 +C 2.09201367 2.11392898 18.1144597 +C 1.30175839 2.81903731 17.23673399 +H 1.49286875 0.08993295 17.6696855 +H 3.15703028 0.26084309 18.24162103 +H 1.83838215 0.42230193 19.3888425 +H 2.76279387 2.71149532 18.73449449 +H 1.3106123 3.90383131 17.33827376 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 976, +label = "O=CC[Pt] + O=C[Pt] <=> O=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94708e-19,'m^2/(molecule*s)'), n=2.65022, Ea=(89.0796,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03608, dn = +|- 0.00456689, dEa = +|- 0.0287621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02335886 1.63630822 12.6313828 +Pt 2.86924843 1.67440753 12.61663932 +Pt 5.66394897 1.69142537 12.66412712 +Pt 1.4389588 4.11038647 12.57149422 +Pt 4.27285275 4.11211624 12.60157731 +Pt 7.11907152 4.10974914 12.57465229 +Pt 2.87157295 6.59421946 12.61414134 +Pt 5.67899145 6.5911192 12.60529855 +Pt 8.52776325 6.57292013 12.58443583 +Pt 0.08376871 0.03941962 15.18318685 +Pt 2.92197458 0.05812607 14.90483594 +Pt 5.73821922 0.05074238 14.93515025 +Pt 1.47808051 2.51943826 14.89819364 +Pt 4.38218291 2.54888739 15.05268786 +Pt 7.19202749 2.51285218 14.93764125 +Pt 2.87035498 4.97880726 14.86741118 +Pt 5.7756305 4.97486228 14.84359271 +Pt 8.57644646 4.96838212 14.91526449 +O 3.95379578 2.70726616 17.16563805 +C 5.2344119 4.5874109 18.04204425 +C 4.28136233 3.56299887 18.06628499 +H 5.52108366 5.00395372 19.0028988 +H 6.01251878 4.56700001 17.28038198 +H 3.67957112 3.46207395 18.97872112 +O -0.08725672 0.61269435 18.03561792 +C 0.10058699 -0.19703821 17.19131562 +H 0.35716616 -1.39749918 17.49764736 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 977, +label = "NC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20087e-13,'m^2/(molecule*s)'), n=1.79884, Ea=(115.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01978, dn = +|- 0.00252364, dEa = +|- 0.0158938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00217093 1.63459861 12.62690827 +Pt 2.8558526 1.62829419 12.59887314 +Pt 5.70053783 1.65614801 12.65616872 +Pt 1.41923891 4.1105411 12.56441771 +Pt 4.25094306 4.08745407 12.58624875 +Pt 7.09553393 4.06277635 12.62806369 +Pt 2.8428129 6.56222018 12.62620348 +Pt 5.67766064 6.53934318 12.59529478 +Pt 8.47708971 6.57226179 12.64661732 +Pt -0.03255204 -0.08051498 14.9530235 +Pt 2.82937521 0.01971528 15.08239462 +Pt 5.64745244 -0.00912304 14.95025414 +Pt 1.4586593 2.52045622 14.83947354 +Pt 4.26445532 2.45455541 14.93647246 +Pt 7.11566626 2.43339709 15.16981934 +Pt 2.83243686 4.88703214 14.92165096 +Pt 5.6813407 4.8516884 14.88613127 +Pt 8.51706872 4.91742267 14.92205888 +N 8.31441744 1.98701345 17.79379087 +C 7.32945234 2.47876602 17.13187344 +H 8.30098558 2.12182713 18.80408042 +H 9.19470032 1.12114744 17.22212179 +H 6.53852501 3.01764751 17.66314986 +O 1.67609909 -1.66280971 18.26613529 +C 1.49760719 -0.93991249 17.35794179 +C 1.27535704 0.11586713 16.54143862 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 978, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27439e-08,'m^2/(molecule*s)'), n=0.476421, Ea=(104.548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02197, dn = +|- 0.00279998, dEa = +|- 0.0176342 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00585649 1.64795828 12.63755204 +Pt 2.85684722 1.66053386 12.63257345 +Pt 5.66022864 1.63956855 12.61592869 +Pt 1.41831565 4.09384643 12.57744763 +Pt 4.26268891 4.08711751 12.63488846 +Pt 7.06695923 4.09279559 12.62139658 +Pt 2.84687284 6.5509442 12.60976412 +Pt 5.64543019 6.5444236 12.65854599 +Pt 8.49618011 6.55473817 12.59654805 +Pt 0.045062 0.00207539 15.11517033 +Pt 2.84140801 0.0250396 14.93468519 +Pt 5.64342862 -0.06467809 14.97181493 +Pt 1.44849669 2.47782091 14.92254191 +Pt 4.21512598 2.43573612 15.09531484 +Pt 7.09158573 2.48272711 15.01610061 +Pt 2.82184274 4.87130117 14.89859812 +Pt 5.68251469 5.0275599 15.05528885 +Pt 8.5164467 4.90634186 14.89580496 +C 5.51962967 4.95194082 18.18672915 +C 5.55660718 4.33257697 16.99890865 +C 5.53970015 3.02842423 16.5031592 +H 5.46392089 4.36269453 19.09761814 +H 5.53232504 6.02956383 18.27708556 +O 6.81241951 0.96218114 17.44405821 +C 7.04421065 0.7216215 16.20231208 +H 6.11290819 1.87006877 17.33753703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 979, +label = "CC(O)[Pt] + NO[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18533e-12,'m^2/(molecule*s)'), n=1.80741, Ea=(88.0372,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04296, dn = +|- 0.00541912, dEa = +|- 0.0341295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0178982 1.65385276 12.62612005 +Pt 2.83067237 1.64089848 12.5818813 +Pt 5.68276422 1.64566745 12.64268306 +Pt 1.4111844 4.09611365 12.58925062 +Pt 4.25108646 4.09462528 12.58051701 +Pt 7.07544149 4.05924199 12.64716761 +Pt 2.82948251 6.5521752 12.60359659 +Pt 5.67444926 6.54242405 12.57341452 +Pt 8.51154336 6.55828796 12.62261683 +Pt 0.02091114 0.02592406 14.88873376 +Pt 2.80601373 0.02903603 14.9283649 +Pt 5.63063992 -0.02060551 14.96464721 +Pt 1.42725556 2.47493942 14.91313655 +Pt 4.2315976 2.47661758 14.89751788 +Pt 7.06623376 2.5463067 15.17561881 +Pt 2.83486437 4.90524909 14.90381267 +Pt 5.64249819 4.95873057 14.91576488 +Pt 8.48458942 4.92137779 14.92216291 +O 8.31180009 2.46634582 17.83914853 +C 6.13868028 3.30731382 18.06507101 +C 7.08465385 2.46873879 17.24438815 +H 5.10819473 3.15957906 17.74528417 +H 6.39107484 4.37012226 17.96260923 +H 6.23784341 3.03299193 19.12086289 +H 6.57049147 1.22429518 17.17948441 +H 8.94383632 1.97696089 17.27303749 +O 5.91135493 0.18744559 17.16427429 +N 6.45605771 -0.80904851 17.98882481 +H 7.04353534 -1.41839025 17.41090043 +H 5.67004919 -1.34495017 18.35509017 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 980, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59144e-07,'m^2/(molecule*s)'), n=0.55468, Ea=(154.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00769, dn = +|- 0.000986508, dEa = +|- 0.006213 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03719794 1.65330987 12.65256172 +Pt 2.82637222 1.64313904 12.57783342 +Pt 5.69344008 1.62644405 12.64088171 +Pt 1.44504829 4.10201138 12.61749405 +Pt 4.2509792 4.09822657 12.58805668 +Pt 7.09661283 4.07722656 12.62763361 +Pt 2.83657811 6.52708907 12.65406982 +Pt 5.63866962 6.5863719 12.61672308 +Pt 8.52677615 6.56225754 12.62022619 +Pt 0.10649584 -0.01641703 15.01062608 +Pt 2.87352914 -0.00188834 14.91326672 +Pt 5.64854089 -0.08645081 15.06559712 +Pt 1.40576379 2.44456872 14.89810186 +Pt 4.2444117 2.38706032 14.89304693 +Pt 7.05832104 2.61790733 15.2558974 +Pt 2.86561345 4.81810669 15.17312357 +Pt 5.71781475 4.97839028 14.89855159 +Pt 8.55431906 4.91782944 14.90840433 +C 5.06245046 3.6562374 17.4443181 +C 6.53702446 3.30138727 17.15232374 +C 4.45128982 3.97038056 16.0987899 +H 4.51483533 2.82639126 17.91063297 +H 5.00381788 4.52016162 18.12081659 +H 7.24478788 4.04404538 17.52852745 +N 7.072964 0.72195482 17.54930729 +N 7.14885487 0.66054754 16.2209923 +H 7.90875577 0.36604335 18.01418136 +H 6.84082165 1.80263696 17.77459374 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 981, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.86072e-15,'m^2/(molecule*s)'), n=1.36083, Ea=(40.4775,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04189, dn = +|- 0.00528642, dEa = +|- 0.0332938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0202155 1.68832518 12.61845345 +Pt 2.84377809 1.64711775 12.58942758 +Pt 5.7068923 1.65221426 12.59879976 +Pt 1.45609492 4.08699769 12.65747283 +Pt 4.29399106 4.14388625 12.5875937 +Pt 7.112982 4.13161478 12.62713622 +Pt 2.84238626 6.51195699 12.62544125 +Pt 5.71246021 6.55506943 12.67790115 +Pt 8.49370897 6.60728859 12.660618 +Pt 0.0068775 0.09851255 14.86557735 +Pt 3.09925354 0.13392276 15.21032885 +Pt 5.81508369 0.06900046 14.96009109 +Pt 1.4196942 2.51291625 14.94185786 +Pt 4.3810128 2.53173134 14.81318982 +Pt 7.12831924 2.57339363 15.11301683 +Pt 2.99330736 4.97116416 15.17258819 +Pt 5.89882994 5.20550861 15.07025668 +Pt 8.70319365 5.04208125 14.90363948 +C 5.32617073 4.25537062 17.01442864 +C 6.62142078 3.79109151 16.63800377 +C 4.13017806 3.77453476 16.35472977 +H 5.2285851 4.91186796 17.88012789 +H 7.44323326 4.09358969 17.28650621 +N 2.11857482 1.37364535 16.43634593 +C 2.54263484 1.94678723 17.61517556 +H 3.14934485 1.29284677 18.24953044 +H 1.74158277 2.45354292 18.16369632 +H 3.28300285 2.89167012 17.28377705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 982, +label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00496e-11,'m^2/(molecule*s)'), n=0.382251, Ea=(-25.7462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02526, dn = +|- 0.00321409, dEa = +|- 0.0202423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} {9,vdW} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *1 X u0 p0 c0 {5,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00366618 1.62817662 12.65108506 +Pt 2.84478325 1.63293863 12.58157964 +Pt 5.69031514 1.64360346 12.62714243 +Pt 1.42634847 4.08446992 12.57772424 +Pt 4.25951546 4.08370403 12.59317812 +Pt 7.09181893 4.06363761 12.61799915 +Pt 2.85165334 6.53999352 12.61491083 +Pt 5.6562012 6.5460013 12.62174576 +Pt 8.50057018 6.53658889 12.56952037 +Pt 0.04832865 -0.04018017 14.99650561 +Pt 2.87824608 -0.00168975 14.91400518 +Pt 5.65786537 -0.01937567 14.89251802 +Pt 1.46509427 2.46059383 14.89586831 +Pt 4.25336243 2.44814867 14.91813743 +Pt 7.09148245 2.47603477 15.07351836 +Pt 2.84671207 4.8808097 14.91423141 +Pt 5.69298983 4.89116653 14.91258734 +Pt 8.52818802 4.92012641 14.90123015 +O 8.47595468 4.03444134 18.3641194 +C 7.09834927 2.29588279 17.19468566 +C 7.79428286 3.27601787 17.80906157 +H 6.08992871 2.17077974 17.59053968 +H 7.77107869 1.1938612 17.28793059 +O -0.0163243 0.08994215 17.12063889 +H -0.52777261 -0.67543694 17.43063474 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 983, +label = "CCC(=O)[Pt] + C=CC[Pt] <=> C=CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06355e-12,'m^2/(molecule*s)'), n=1.31354, Ea=(163.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02348, dn = +|- 0.00299028, dEa = +|- 0.0188327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 *2 C u0 p0 c0 {12,S} {14,S} {15,S} {19,S} +12 C u0 p0 c0 {11,S} {13,D} {16,S} +13 C u0 p0 c0 {12,D} {17,S} {18,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0046051 1.6541186 12.68111043 +Pt 2.83982154 1.62964306 12.60123441 +Pt 5.67268309 1.6549488 12.65508048 +Pt 1.43893915 4.06013583 12.59718363 +Pt 4.27771543 4.07120653 12.64572012 +Pt 7.07803594 4.0910511 12.61315347 +Pt 2.85035782 6.54514129 12.57565316 +Pt 5.6648931 6.50400351 12.6281626 +Pt 8.51549967 6.54323834 12.56474326 +Pt 0.04130396 -0.03855886 14.94056029 +Pt 2.86183668 -0.05299991 14.87901276 +Pt 5.69583567 -0.01657202 14.91644752 +Pt 1.48457916 2.43783804 15.07429492 +Pt 4.21526178 2.40671222 15.05555949 +Pt 7.14157798 2.43406368 15.00133425 +Pt 2.85775831 4.9367369 14.88218358 +Pt 5.68953213 4.84279804 15.15346774 +Pt 8.55857641 4.91682034 14.85418061 +O 6.88807791 3.15269783 17.07060654 +C 6.49103856 5.32378843 18.06873615 +C 7.10968086 4.84925452 19.38897511 +C 6.17287322 4.2104034 17.05927864 +H 5.58912225 5.91772413 18.23492872 +H 7.20056925 5.98659437 17.55652807 +H 8.03526055 4.2990732 19.21161064 +H 7.34003436 5.71820734 20.01009951 +H 6.43685068 4.2054252 19.95894684 +C 3.56755337 2.45812248 17.2310897 +C 4.27781939 3.54604487 17.83640349 +C 2.07962935 2.53758147 17.09224839 +H 3.94431718 1.46710211 17.48333399 +H 3.76377485 4.49942482 17.90540648 +H 4.89647492 3.28190688 18.68581291 +H 1.57882493 1.67681055 17.54246559 +H 1.66163803 3.47502381 17.4613254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 984, +label = "[Pt]#CCC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75498e-07,'m^2/(molecule*s)'), n=0.475249, Ea=(84.363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00929, dn = +|- 0.00119132, dEa = +|- 0.00750289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,T} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {7,T} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01745151 1.66578587 12.64069029 +Pt 2.87366713 1.63720135 12.66227212 +Pt 5.67949415 1.65362143 12.64687468 +Pt 1.42574398 4.07914731 12.56896582 +Pt 4.25990751 4.05922865 12.62913927 +Pt 7.07560027 4.06563651 12.65200483 +Pt 2.82070313 6.55210085 12.60588833 +Pt 5.69095107 6.548088 12.60362995 +Pt 8.49039395 6.54011684 12.60322609 +Pt 0.03943167 0.00944034 14.88364704 +Pt 2.79040448 -0.03012733 15.07293122 +Pt 5.7181078 -0.04560842 14.92936289 +Pt 1.45488236 2.46778479 14.91294488 +Pt 4.244412 2.46831148 15.19536397 +Pt 7.20379745 2.41713071 15.28045383 +Pt 2.8275051 4.91184811 14.87979059 +Pt 5.65927166 5.03087323 14.95813712 +Pt 8.5444463 4.88652837 14.88384602 +C 6.06555483 3.36762138 17.61492322 +C 5.60935548 3.55023677 16.19518431 +C 6.79495107 2.10127712 17.23402567 +H 5.28608334 3.28168074 18.37876015 +H 6.77883433 4.1527 17.88986479 +O 3.18902014 -0.26163898 18.00614134 +C 4.76101103 0.87780797 16.46203838 +C 3.60596344 0.14747074 16.9594453 +H 5.72337616 1.15577221 17.23101612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 985, +label = "CN[Pt] + O=CC#[Pt] <=> CN=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9486e-13,'m^2/(molecule*s)'), n=1.92547, Ea=(206.967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03147, dn = +|- 0.00399252, dEa = +|- 0.0251448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01138057 1.64476261 12.64105573 +Pt 2.82113554 1.63909236 12.59271309 +Pt 5.67313962 1.64112975 12.62310972 +Pt 1.42525881 4.06862985 12.62918644 +Pt 4.24528873 4.09084589 12.59129619 +Pt 7.07350696 4.05864536 12.64632815 +Pt 2.85918021 6.54759909 12.63250026 +Pt 5.65678217 6.54394052 12.59417026 +Pt 8.50049136 6.53197155 12.56824491 +Pt -0.00684156 0.01501162 15.04207506 +Pt 2.88869481 -0.01738705 14.89297924 +Pt 5.65372941 -0.00929081 14.912754 +Pt 1.44406892 2.46099555 15.02630435 +Pt 4.21726991 2.47605868 14.90480655 +Pt 6.98575435 2.49651784 15.06603874 +Pt 2.82593316 4.92032111 14.94125335 +Pt 5.63007377 4.95134159 14.91017179 +Pt 8.5111766 4.93272126 14.90831428 +N 7.26563811 2.52635056 16.98211389 +C 6.24844876 2.06738212 17.89193419 +H 6.54530426 2.3456213 18.91117929 +H 5.27069811 2.50991471 17.6599083 +H 6.13013129 0.972087 17.84650868 +H 8.55463328 1.74536777 17.02886497 +O 10.18467184 -0.54209268 18.06292494 +C 10.36277485 0.53317478 17.50839476 +C 9.43585623 1.1137424 16.48071299 +H 11.18371714 1.2148921 17.81418748 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 986, +label = "C=C=C[Pt] + [Pt]C#N <=> C=C=C=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36977e-14,'m^2/(molecule*s)'), n=1.60449, Ea=(109.142,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02409, dn = +|- 0.00306677, dEa = +|- 0.0193145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00645347 1.64377619 12.60572731 +Pt 2.87252765 1.63791228 12.65772219 +Pt 5.66355906 1.63356337 12.61815144 +Pt 1.40088463 4.10334383 12.623535 +Pt 4.24093181 4.08662629 12.60652369 +Pt 7.08528888 4.07944665 12.60101198 +Pt 2.82938547 6.54288827 12.57705476 +Pt 5.67511248 6.55126581 12.60706961 +Pt 8.47867777 6.52982837 12.65128979 +Pt 0.01159606 0.00675581 14.90419973 +Pt 2.85733514 0.13044315 15.06433986 +Pt 5.67875641 -0.02550753 14.90778268 +Pt 1.46618283 2.48241183 14.94343621 +Pt 4.26938564 2.50842642 15.09496557 +Pt 7.16895317 2.34980172 14.96517753 +Pt 2.82136668 4.93355364 14.91732305 +Pt 5.6529506 5.01248219 14.89542281 +Pt 8.51880889 4.85416321 15.06509766 +C 5.08936953 2.82483579 17.05735219 +C 6.29987068 3.38496722 16.49581209 +C 7.02106713 4.57006386 16.43696421 +H 5.18110748 1.8360791 17.49670661 +H 4.45919089 3.50154368 17.63258879 +H 7.05201299 6.04151115 17.17058865 +N 6.8733896 8.0680095 18.05214955 +C 6.99418444 7.23324937 17.21541167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 987, +label = "O=C=C[Pt] + N=[Pt] <=> N#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31486e-06,'m^2/(molecule*s)'), n=0.511814, Ea=(169.689,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02025, dn = +|- 0.00258321, dEa = +|- 0.016269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02666613 1.67087769 12.64114925 +Pt 2.83036116 1.61319642 12.62323895 +Pt 5.68797774 1.67230341 12.64518634 +Pt 1.40995692 4.10203249 12.60394323 +Pt 4.24744789 4.10015006 12.60497925 +Pt 7.07636069 4.1009701 12.60305616 +Pt 2.82917003 6.55686336 12.59090542 +Pt 5.66319258 6.57271726 12.60851019 +Pt 8.48969319 6.57357098 12.60926258 +Pt -0.03044418 0.05444728 14.92193748 +Pt 2.82710161 0.0612787 15.16268009 +Pt 5.68754835 0.05422928 14.92307156 +Pt 1.44398344 2.45672459 14.91725415 +Pt 4.21226513 2.45502276 14.92411229 +Pt 7.07463533 2.51180811 15.14261165 +Pt 2.8289007 4.93727617 14.91525992 +Pt 5.56248837 4.92328068 14.91226505 +Pt 8.58934372 4.92147184 14.91774346 +O 9.04605004 2.67049865 18.48056242 +C 6.98042508 3.19044848 17.16482466 +C 8.06230281 2.85320637 17.88662758 +H 6.01917127 3.00190548 17.63847416 +N 7.07533237 5.57803537 16.06394929 +H 7.06456025 4.63088283 16.91977653 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 988, +label = "NO[Pt] + vacantX <=> N[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.3985e-08,'m^2/(molecule*s)'), n=0.500076, Ea=(63.1533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07205, dn = +|- 0.00896308, dEa = +|- 0.0564492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {6,S} +3 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 N u0 p1 c0 {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02343486 1.63920049 12.64198437 +Pt 2.85714592 1.64980288 12.63138879 +Pt 5.66546079 1.65054995 12.6316856 +Pt 1.42903986 4.08201087 12.58344725 +Pt 4.26157646 4.08064543 12.63276789 +Pt 7.08931265 4.09242082 12.58134249 +Pt 2.83425151 6.53989117 12.58090978 +Pt 5.65471064 6.51522937 12.64067019 +Pt 8.49638403 6.55252104 12.5823998 +Pt 0.00426409 0.00210821 14.9514413 +Pt 2.82469902 -0.01843509 14.93809743 +Pt 5.69235801 -0.00130011 14.90392548 +Pt 1.39737976 2.45657621 14.94019549 +Pt 4.09754365 2.36481574 14.9672463 +Pt 7.17402877 2.46025882 14.95950898 +Pt 2.84482297 4.93072957 14.90600367 +Pt 5.71685546 4.98085543 14.95837529 +Pt 8.57551397 4.95172947 14.88555918 +O 6.33065394 3.65535549 16.42110729 +N 4.66843163 2.68922589 16.84736034 +H 4.21153521 3.39719174 17.41563976 +H 5.06055214 1.93759204 17.40795604 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 989, +label = "CC=[Pt] + O[Pt] <=> O=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93614e-19,'m^2/(molecule*s)'), n=2.3685, Ea=(118.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04667, dn = +|- 0.00587706, dEa = +|- 0.0370136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01687753 1.63962435 12.63879135 +Pt 2.83273247 1.64304304 12.57806399 +Pt 5.68532073 1.63868597 12.64093877 +Pt 1.40573351 4.0850971 12.57959467 +Pt 4.25912848 4.0856684 12.57614243 +Pt 7.08117754 4.08036687 12.61430909 +Pt 2.83423987 6.53817131 12.58092592 +Pt 5.64683951 6.57517598 12.63684009 +Pt 8.51399025 6.57109725 12.63903829 +Pt 0.03667939 -0.06400519 14.9602108 +Pt 2.8359109 0.01000664 14.94497574 +Pt 5.63298056 -0.06920997 14.96248237 +Pt 1.41776956 2.4350369 14.90404152 +Pt 4.23690206 2.4350975 14.89672776 +Pt 7.05987132 2.63159378 15.04210144 +Pt 2.83091106 4.81814123 14.86953331 +Pt 5.6574374 4.93226606 14.91736941 +Pt 8.50375178 4.9221444 14.9300216 +C 5.9797764 2.87046617 17.94251715 +C 7.10437178 2.43444298 17.0537766 +H 5.89934025 3.96698575 17.95218785 +H 5.01051219 2.47055966 17.63369803 +H 6.18208535 2.55399579 18.97360803 +H 8.09031577 2.66917922 17.46482233 +O 7.08676392 -0.05852852 16.47751312 +H 7.0880421 1.10578752 16.86371283 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 990, +label = "ON[Pt] + O=C(O)[Pt] <=> ONC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43884e-16,'m^2/(molecule*s)'), n=1.07094, Ea=(47.7494,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00406, dn = +|- 0.000522039, dEa = +|- 0.00328779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00358464 1.63580425 12.62870926 +Pt 2.83659178 1.6425713 12.57702596 +Pt 5.67153629 1.65131308 12.61683255 +Pt 1.41498726 4.10362546 12.5837026 +Pt 4.24676486 4.10075073 12.60010321 +Pt 7.07064696 4.06417893 12.65306231 +Pt 2.84479945 6.5575281 12.61964616 +Pt 5.64176786 6.55600221 12.62580766 +Pt 8.48288918 6.54077885 12.5692679 +Pt -0.01779576 0.02914627 15.11515257 +Pt 2.82361066 0.0239968 14.90907179 +Pt 5.62489907 0.00315941 14.88391629 +Pt 1.43667794 2.48725562 14.87828311 +Pt 4.23067256 2.47972021 14.91620917 +Pt 7.07033286 2.48422211 15.05088416 +Pt 2.82297238 4.92994213 14.92138118 +Pt 5.64334872 4.95055151 14.94100857 +Pt 8.4896642 4.94219323 14.91559492 +O 7.80212569 2.94836906 17.88458349 +N 7.24944064 1.96634673 17.04365266 +H 6.32297712 1.76922536 17.42944003 +H 8.73234332 2.62842983 17.97919512 +O -0.99263201 -0.47140303 17.78398954 +O 0.90369323 0.82684066 17.7265657 +C -0.13351304 0.44072143 17.17302124 +H -0.58984068 -0.67578771 18.64726726 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 991, +label = "CN[Pt] + NC[Pt] <=> NC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92335e-11,'m^2/(molecule*s)'), n=0.640498, Ea=(73.2481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01754, dn = +|- 0.00224018, dEa = +|- 0.0141086 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0128616 1.6215229 12.64815335 +Pt 2.83163917 1.63218361 12.57620915 +Pt 5.67900846 1.64231751 12.62626411 +Pt 1.41290822 4.08719741 12.58310317 +Pt 4.24708122 4.08946334 12.59125775 +Pt 7.07856611 4.06413573 12.63065524 +Pt 2.84340469 6.54321203 12.62216222 +Pt 5.63822056 6.55582561 12.62451224 +Pt 8.4882394 6.53624915 12.57147163 +Pt 0.01412835 -0.03841567 15.10094064 +Pt 2.85401207 0.00356639 14.91732981 +Pt 5.64575254 -0.01431189 14.89756754 +Pt 1.43854474 2.45449889 14.8954069 +Pt 4.22327538 2.45214795 14.90179768 +Pt 7.06789835 2.49788831 15.0337919 +Pt 2.82128968 4.88520597 14.9200484 +Pt 5.66165813 4.91845495 14.90638365 +Pt 8.51349596 4.93317313 14.91959237 +N 7.27247503 2.36936687 17.10134438 +C 6.10541073 2.56250792 17.97562041 +H 6.41347708 2.49847213 19.02588921 +H 5.63904015 3.5376788 17.79848909 +H 5.36393093 1.79083215 17.76600786 +H 8.00670428 3.02933058 17.36447413 +N 1.07038897 -0.17124859 17.91877515 +C -0.09413155 -0.05792513 17.21504144 +H -0.83533981 -0.76978668 17.5867114 +H -0.61476312 1.13566439 17.19172075 +H 1.26430765 -0.99505791 18.47283728 +H 1.88640965 0.33390064 17.59581592 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 992, +label = "CCC(=O)[Pt] + CC(=O)[Pt] <=> CCC(=O)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.71959e-20,'m^2/(molecule*s)'), n=2.30813, Ea=(162.77,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01646, dn = +|- 0.00210329, dEa = +|- 0.0132465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +7 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01764319 1.63907126 12.60028218 +Pt 2.83952938 1.58981206 12.61800588 +Pt 5.67847056 1.63857267 12.64200095 +Pt 1.39795207 4.08776486 12.59738986 +Pt 4.25015024 4.08493468 12.61875745 +Pt 7.0621714 4.09257975 12.59671614 +Pt 2.81027173 6.52960567 12.5800775 +Pt 5.64673571 6.52853945 12.58818839 +Pt 8.47928816 6.52128251 12.63217255 +Pt -0.05260677 -0.01017283 14.87201813 +Pt 2.82341744 0.00781257 14.9725818 +Pt 5.63940356 -0.0382347 14.92897815 +Pt 1.44040574 2.43354223 14.88731004 +Pt 4.22460198 2.46123382 14.94064859 +Pt 7.03287753 2.4252111 14.96584531 +Pt 2.81819446 4.89393957 14.91729409 +Pt 5.63936241 4.92435676 15.00791806 +Pt 8.49669358 4.82516641 15.01142111 +O 7.48518626 3.06581922 16.99479338 +C 8.83277267 4.76012508 18.04798681 +C 8.54833614 4.18377531 19.44323087 +C 7.86495346 4.29791102 16.95129915 +H 8.86097182 5.85148305 18.05340932 +H 9.82082635 4.41599202 17.71677532 +H 9.35748535 4.46621951 20.1195238 +H 7.61719243 4.56404725 19.8637606 +H 8.49189036 3.0953808 19.40836344 +O 6.68673809 6.67977378 16.9887764 +C 5.34720953 4.99592422 18.03150781 +C 6.30465317 5.44494557 16.9332029 +H 4.38879695 5.49666194 17.86398232 +H 5.20222332 3.91729771 18.01375062 +H 5.72871492 5.30764713 19.00712428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 993, +label = "NC=[Pt] + NN=[Pt] <=> NC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41171e-14,'m^2/(molecule*s)'), n=1.71604, Ea=(123.02,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01319, dn = +|- 0.00168841, dEa = +|- 0.0106336 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00361775 1.63337738 12.62512951 +Pt 2.84787712 1.62018511 12.60606572 +Pt 5.69987365 1.64168533 12.63126798 +Pt 1.42850313 4.07336699 12.61688377 +Pt 4.26234537 4.08354734 12.59051063 +Pt 7.09424489 4.05601804 12.64334995 +Pt 2.84824173 6.53701807 12.6015776 +Pt 5.68874644 6.53536353 12.6040863 +Pt 8.47977612 6.54763764 12.61828934 +Pt -0.02964018 -0.08285483 14.9174553 +Pt 2.93083038 -0.04988864 15.09447508 +Pt 5.67677278 -0.0243901 14.91743063 +Pt 1.45980058 2.55845795 14.92089285 +Pt 4.29908092 2.4542524 14.90497491 +Pt 7.09030317 2.46331531 15.1669572 +Pt 2.86496309 4.8995801 14.92465786 +Pt 5.69052859 4.87268612 14.92373376 +Pt 8.52178139 4.92493125 14.93096304 +N 6.20064618 1.80163335 17.93757866 +C 7.19575187 2.41770256 17.24346136 +H 5.67249737 2.28514298 18.65053519 +H 5.79320279 0.94715587 17.57833375 +H 7.43605659 3.38518493 17.69300534 +N 1.03807003 1.12173162 17.38416327 +N 1.34084231 0.92311905 16.11568926 +H 0.90804339 0.22586596 17.87149589 +H -0.08322682 1.72808519 17.35335457 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 994, +label = "C[Pt] + vacantX <=> [Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.32282e-14,'m^2/(molecule*s)'), n=1.57797, Ea=(84.1737,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02234, dn = +|- 0.00284616, dEa = +|- 0.017925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {2,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01950025 1.6110111 12.63025531 +Pt 2.85988046 1.61259565 12.58389625 +Pt 5.69253819 1.625065 12.60758616 +Pt 1.43538312 4.07997183 12.58074233 +Pt 4.26936485 4.06917292 12.59931717 +Pt 7.09285577 4.03845855 12.64136528 +Pt 2.86461518 6.52665164 12.61147377 +Pt 5.64208034 6.53280583 12.67560857 +Pt 8.48743205 6.50866483 12.5654339 +Pt 0.09381629 -0.04401138 15.11211471 +Pt 2.91118435 -0.03397348 14.93393239 +Pt 5.65244083 -0.06848469 14.85048213 +Pt 1.53001035 2.45704716 14.87665507 +Pt 4.30849359 2.41859318 14.92976485 +Pt 7.15169801 2.423196 15.06636241 +Pt 2.88756437 4.86113491 14.91923213 +Pt 5.73818447 4.84206681 14.94335971 +Pt 8.55282539 4.87337387 14.93306704 +C 7.74076075 1.2347308 16.6511765 +H 8.45885298 1.75621865 17.28317968 +H 6.9016836 0.83746189 17.22109876 +H 8.54286862 -0.10934337 16.72853405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 995, +label = "CC(=O)[Pt] + NC=[Pt] <=> NC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.47221e-20,'m^2/(molecule*s)'), n=2.87015, Ea=(223.135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03084, dn = +|- 0.00391376, dEa = +|- 0.0246488 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02966389 1.65175449 12.63546035 +Pt 2.82796587 1.63895925 12.56313247 +Pt 5.66036955 1.65897001 12.61694414 +Pt 1.39451561 4.11576326 12.59109445 +Pt 4.22131297 4.10682066 12.5783816 +Pt 7.05321325 4.10465095 12.59261569 +Pt 2.83221477 6.57753438 12.64202461 +Pt 5.6184886 6.58704601 12.62519198 +Pt 8.47512379 6.51553022 12.64407873 +Pt -0.06251398 0.05412729 15.13188513 +Pt 2.80455293 0.05803439 14.92451833 +Pt 5.59621523 0.06804835 14.92605265 +Pt 1.43776872 2.49690363 14.84231226 +Pt 4.19450087 2.50303821 14.90772671 +Pt 6.98470226 2.56702991 15.01494633 +Pt 2.79085604 4.94724116 14.9228783 +Pt 5.59184478 4.97574742 14.87744159 +Pt 8.45641866 4.95333641 15.01535472 +O 8.24725491 4.10472922 17.04199728 +C 6.26098896 3.13640591 17.99431788 +C 7.44562695 3.06154126 17.03821859 +H 5.65857574 2.22802699 17.94521402 +H 6.64107396 3.27302039 19.01393304 +H 5.63105774 3.99447364 17.7434117 +N 7.78831627 -0.36381331 17.96370653 +C 8.28597454 0.38189338 17.00532879 +H 7.7001595 -0.01913289 18.91214954 +H 7.42944906 -1.3009066 17.77346338 +H 8.0150001 2.00304206 17.19924274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 996, +label = "C=C(C)[Pt] + vacantX <=> CC=C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.85464e-08,'m^2/(molecule*s)'), n=0.418361, Ea=(68.2053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01101, dn = +|- 0.00141055, dEa = +|- 0.00888359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01230439 1.63847532 12.61415736 +Pt 2.82675931 1.63603649 12.58475853 +Pt 5.66728212 1.6505882 12.62001271 +Pt 1.40659069 4.10071501 12.58496742 +Pt 4.23853475 4.09484839 12.60150951 +Pt 7.06207445 4.06807626 12.64089762 +Pt 2.83896654 6.55376688 12.62643176 +Pt 5.62504197 6.55521584 12.65004125 +Pt 8.47388837 6.53879218 12.57488983 +Pt -0.00310496 -0.006152 15.09258568 +Pt 2.82733737 0.00689422 14.92918382 +Pt 5.59987774 -0.01474261 14.8880806 +Pt 1.42512094 2.48049341 14.88782525 +Pt 4.21131165 2.46466126 14.92069805 +Pt 7.04832063 2.48282957 15.06699543 +Pt 2.80696802 4.89978907 14.92917269 +Pt 5.64609115 4.9119057 14.94451003 +Pt 8.47862602 4.92432585 14.92700105 +C 6.70227456 2.45992948 18.16429211 +C 8.02568959 0.60686884 16.92163152 +C 7.34523298 1.83155319 16.95766647 +H 7.00591569 1.96422442 19.09175386 +H 5.619826 2.36492677 18.04667518 +H 6.93245656 3.52494687 18.21761355 +H 8.25558536 0.04423753 17.83112653 +H 8.63269826 1.84791904 17.05348129 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 997, +label = "NN[Pt] + CC#[Pt] <=> NN=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67664e-11,'m^2/(molecule*s)'), n=0.763503, Ea=(237.735,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01761, dn = +|- 0.00224962, dEa = +|- 0.0141681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02727798 1.66617531 12.68179962 +Pt 2.80606356 1.62526939 12.55405173 +Pt 5.6895814 1.65745091 12.57857809 +Pt 1.41701322 4.10967812 12.63205967 +Pt 4.27757328 4.10694871 12.57896231 +Pt 7.11317928 4.11340694 12.63864363 +Pt 2.85769892 6.55375699 12.5880678 +Pt 5.67388856 6.51945163 12.65419278 +Pt 8.51321861 6.53280597 12.62779702 +Pt 0.07328245 0.02674618 14.95511146 +Pt 2.87199853 0.04843507 14.93803298 +Pt 5.75927665 0.09046887 14.88362339 +Pt 1.48969133 2.46360485 14.94473171 +Pt 4.22297475 2.4426444 14.81751722 +Pt 7.15539747 2.49258383 15.05384259 +Pt 2.95042226 4.94034835 14.89779088 +Pt 5.72271493 4.91244331 15.04080585 +Pt 8.71105676 5.03193951 15.08507764 +N 5.61084261 3.12064365 17.61654053 +N 6.41688067 3.64985855 16.63001668 +H 5.32134376 3.83797061 18.28064757 +H 4.81346558 2.60831788 17.23090479 +H 7.33245145 4.25701312 17.06549748 +C 9.43182182 5.66795515 17.99026508 +C 8.58425177 5.05198355 16.95584121 +H 8.86121621 6.50032707 18.42924689 +H 9.59374794 4.94498512 18.80172829 +H 10.39249727 6.05701859 17.63394904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 998, +label = "O=CC[Pt] + OO[Pt] <=> O=CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.98712e-19,'m^2/(molecule*s)'), n=2.68812, Ea=(84.8677,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02193, dn = +|- 0.00279453, dEa = +|- 0.0175999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00310475 1.63478311 12.6181483 +Pt 2.83505536 1.65311462 12.57954117 +Pt 5.66756483 1.65593708 12.59024405 +Pt 1.41685529 4.09999081 12.57065921 +Pt 4.26602728 4.11287514 12.61969849 +Pt 7.06457323 4.11919554 12.6309207 +Pt 2.84183875 6.56058427 12.6079401 +Pt 5.65514666 6.54177578 12.65473775 +Pt 8.49518982 6.5546969 12.57741522 +Pt -0.0029837 0.08920171 14.97626739 +Pt 2.87517805 0.06659547 14.89832143 +Pt 5.66297296 0.04712542 14.90827413 +Pt 1.45033909 2.51308439 14.91676518 +Pt 4.25787677 2.48435169 14.9153224 +Pt 7.09193164 2.50672541 14.91900565 +Pt 2.83476522 4.92796401 14.89486536 +Pt 5.72809034 4.92402483 15.08923291 +Pt 8.55063407 4.94588972 14.91058468 +O 7.1452198 4.91412299 18.96220113 +C 5.70751017 4.97510798 17.0915901 +C 6.89132228 5.39352846 17.86434981 +H 5.1519815 4.16419169 17.57155638 +H 4.86898741 6.18924305 17.25588784 +H 7.52305093 6.19503441 17.42322844 +O 3.23494488 7.37399696 18.02501506 +O 4.39699639 7.21418916 17.15185026 +H 2.56932327 6.80553797 17.58346776 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 999, +label = "[Pt]CCC#[Pt] + C=C(C)[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56042e-09,'m^2/(molecule*s)'), n=0.633706, Ea=(111.599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02418, dn = +|- 0.00307827, dEa = +|- 0.0193868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00198086 1.67037662 12.60343415 +Pt 2.86519701 1.65756713 12.60920934 +Pt 5.67438055 1.64581941 12.67687901 +Pt 1.45112703 4.11301407 12.62361765 +Pt 4.23505132 4.10762913 12.66398658 +Pt 7.06540246 4.05512503 12.65205927 +Pt 2.83091141 6.5483095 12.60427721 +Pt 5.69147857 6.50308096 12.58202978 +Pt 8.52175388 6.55790708 12.60904422 +Pt 0.0767736 0.01639227 14.80920981 +Pt 2.81904692 0.03108802 14.89565793 +Pt 5.60748821 -0.02071895 15.04016837 +Pt 1.45820372 2.48626373 14.90975674 +Pt 4.18150961 2.48168505 15.05667578 +Pt 7.18298928 2.37053305 15.17922447 +Pt 2.7881835 5.021715 15.15816824 +Pt 5.65847923 4.99702277 15.07387172 +Pt 8.48001575 4.90869877 14.86589195 +C 6.03311438 3.01497514 17.55854668 +C 7.15454412 2.08669195 17.14997333 +C 5.57492558 3.35501304 16.14987256 +H 5.25245247 2.58302522 18.19600215 +H 6.43847169 3.89542606 18.07643168 +H 8.02926493 1.90738833 17.77539745 +H 6.58911579 0.71043447 17.21776081 +C 4.77862939 -0.31540112 17.99718332 +C 6.86483415 -1.51790687 17.11800003 +C 5.95889164 -0.33336223 17.04221076 +H 5.13394767 -0.29923388 19.03612945 +H 4.19223911 -1.2296242 17.85486839 +H 4.11187671 0.52940845 17.8295907 +H 6.45335537 -2.3239965 17.73229494 +H 7.8926788 -1.28633119 17.40475059 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1000, +label = "CCC=[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40377e-11,'m^2/(molecule*s)'), n=0.546228, Ea=(145.666,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02129, dn = +|- 0.00271373, dEa = +|- 0.017091 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {10,S} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00145892 1.61751545 12.6308704 +Pt 2.81423315 1.61411268 12.56076247 +Pt 5.6636352 1.63823969 12.55998216 +Pt 1.44331555 4.11429351 12.57523765 +Pt 4.27357197 4.12082793 12.61800705 +Pt 7.07378168 4.12844936 12.60629534 +Pt 2.86601558 6.5617512 12.64598653 +Pt 5.61355983 6.52165564 12.82614801 +Pt 8.48123325 6.56080077 12.57585191 +Pt 0.04325391 0.12734713 15.38013429 +Pt 2.8757529 0.02699241 14.9661715 +Pt 5.68459773 0.01551179 14.8896364 +Pt 1.44473353 2.5108559 14.85806387 +Pt 4.19439948 2.46163539 14.82557541 +Pt 7.04507603 2.47234985 14.85213349 +Pt 2.91037144 4.96075203 14.94390061 +Pt 5.80690215 4.90288928 15.28544657 +Pt 8.59139693 4.9670447 14.88125462 +C 7.47233033 3.18932337 17.59703605 +C 7.12236853 3.32421969 19.06674074 +C 6.3863143 3.31346984 16.62023765 +H 8.42029597 3.65667676 17.31927317 +H 7.88104216 1.91818607 17.41050799 +H 6.22664095 2.75289571 19.32135101 +H 6.92059752 4.37893504 19.28652893 +H 7.94459177 3.00650614 19.71106386 +H 5.44926897 2.92397653 17.03272789 +C 1.17372859 0.75485648 18.11287944 +C -1.21332068 -0.12682511 18.11230599 +C -0.12566677 0.60043216 17.34831292 +H 0.98012806 1.05207801 19.15077615 +H 1.84618101 1.47796768 17.64907927 +H 1.69259088 -0.21203194 18.12940753 +H -0.96948069 -1.19644092 18.13843391 +H -2.1942967 -0.02984625 17.64151651 +H -1.26927692 0.23014581 19.14793067 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1001, +label = "O=CC[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.66093e-14,'m^2/(molecule*s)'), n=1.64653, Ea=(75.3736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02905, dn = +|- 0.00368931, dEa = +|- 0.0232352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00184099 1.62723732 12.62164973 +Pt 2.82394169 1.64787057 12.58010831 +Pt 5.6564869 1.65430417 12.58519985 +Pt 1.41146703 4.11180787 12.57284759 +Pt 4.25484486 4.11467248 12.62749498 +Pt 7.05790522 4.1230705 12.60625788 +Pt 2.84008837 6.5671066 12.62581874 +Pt 5.63675398 6.53822246 12.68051554 +Pt 8.48621501 6.55954114 12.57732222 +Pt -0.011485 0.1082954 15.06247258 +Pt 2.8406182 0.04197166 14.90270771 +Pt 5.62979761 0.03997318 14.90505048 +Pt 1.42184795 2.52659084 14.90452647 +Pt 4.21859061 2.46928317 14.90466784 +Pt 7.06115621 2.51261298 14.88316336 +Pt 2.80278865 4.93086336 14.90487517 +Pt 5.64351409 4.90137141 15.12289253 +Pt 8.49421357 4.95031408 14.90479974 +O 3.70772106 4.10264443 18.31477019 +C 5.82447152 4.64816123 17.21094483 +C 4.47105488 4.85770597 17.7709236 +H 6.50784652 5.43788784 17.52645843 +H 6.19739588 3.64736559 17.44575246 +H 4.17471322 6.16061666 17.53460619 +N -0.00592793 0.01396825 17.07873596 +C 0.25999917 0.89056772 17.96390402 +H 0.45313346 1.92861451 17.69287555 +H 0.29857275 0.60598543 19.01548219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1002, +label = "C=C=[Pt] + vacantX <=> C=[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.21228e-07,'m^2/(molecule*s)'), n=0.387348, Ea=(204.732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0455, dn = +|- 0.00573222, dEa = +|- 0.0361014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,D} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,D} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01112616 1.6621356 12.6051407 +Pt 2.84006448 1.64749179 12.59276871 +Pt 5.67443173 1.66151323 12.60838731 +Pt 1.4341903 4.11141715 12.59166562 +Pt 4.26661286 4.13188199 12.60045961 +Pt 7.10118006 4.11172976 12.63434685 +Pt 2.829263 6.58496511 12.62589001 +Pt 5.69678076 6.51799042 12.62060143 +Pt 8.54497728 6.58656241 12.64876512 +Pt 0.08140994 -0.00296959 14.90030441 +Pt 2.8322575 0.02841795 14.93829899 +Pt 5.67691112 0.1000219 15.18088781 +Pt 1.43377211 2.511532 14.92099972 +Pt 4.12670677 2.51912705 14.905405 +Pt 7.20682767 2.45369209 14.98858673 +Pt 2.82003804 5.00488389 14.91788214 +Pt 5.70801641 4.95812466 15.16623623 +Pt 8.5661763 5.00308801 14.92549476 +C 6.07664383 1.33975671 16.75257118 +C 5.63658657 3.1408428 15.95568652 +H 5.22015856 1.47139133 17.40749994 +H 7.00787935 1.2405645 17.31015295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1003, +label = "CN[Pt] + NN[Pt] <=> NN=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06332e-11,'m^2/(molecule*s)'), n=0.424499, Ea=(9.39075,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02111, dn = +|- 0.002692, dEa = +|- 0.0169542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01769631 1.6193969 12.6417199 +Pt 2.83167932 1.62704883 12.58337988 +Pt 5.68758479 1.6253219 12.65584547 +Pt 1.3945883 4.06865466 12.56932058 +Pt 4.26120259 4.06707464 12.56585154 +Pt 7.07736466 4.07757146 12.59980015 +Pt 2.83130264 6.52755925 12.60028856 +Pt 5.63977723 6.56573662 12.6413994 +Pt 8.52530153 6.57372276 12.66385172 +Pt -0.03066602 -0.08491561 15.05901722 +Pt 2.81298344 -0.02331427 14.96389634 +Pt 5.65810591 -0.08394388 15.07090323 +Pt 1.41994493 2.40014619 14.90429503 +Pt 4.2301251 2.39895453 14.90674391 +Pt 7.07128832 2.56424547 15.01167964 +Pt 2.82860412 4.77251664 14.83853337 +Pt 5.64294894 4.90536362 14.90077922 +Pt 8.49667117 4.90123655 14.91157671 +N 7.22107136 2.45673391 17.09638829 +C 6.26883217 3.1787734 17.95245062 +H 6.27279818 4.25749228 17.75947977 +H 5.2613717 2.79758708 17.77986714 +H 6.53862508 3.01165256 19.00275702 +H 8.166677 2.76547538 17.31880112 +N 6.97627988 -0.97062531 17.62805544 +N 7.02650935 -0.02347001 16.63348839 +H 7.69197992 -0.81238016 18.33585103 +H 6.97743207 -1.92836027 17.26859242 +H 7.12307424 1.08132648 17.05584355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1004, +label = "C=CC=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94955e-12,'m^2/(molecule*s)'), n=1.86915, Ea=(105.981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0405, dn = +|- 0.00511444, dEa = +|- 0.0322106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02963142 1.63680584 12.61197598 +Pt 2.84972295 1.64725726 12.63145212 +Pt 5.64159271 1.64027886 12.69089415 +Pt 1.41907716 4.08036768 12.56612426 +Pt 4.26119644 4.07739764 12.61971347 +Pt 7.07088803 4.08833683 12.59985194 +Pt 2.80578323 6.55918632 12.60706665 +Pt 5.65743832 6.50627833 12.61358713 +Pt 8.50775745 6.56130882 12.61034383 +Pt 0.02998097 -0.00413084 14.9137498 +Pt 2.7937526 -0.02519178 14.91073567 +Pt 5.70169758 0.01148584 15.06353159 +Pt 1.37297802 2.45297142 14.89887667 +Pt 4.1116796 2.41303654 15.09840882 +Pt 7.14166227 2.50991524 14.99794537 +Pt 2.83294758 4.93212664 14.85482018 +Pt 5.70021613 4.9102416 15.07173281 +Pt 8.54503685 4.93995449 14.86617768 +C 5.16906877 2.715258 16.98327204 +C 3.79692109 2.85474627 17.25240526 +C 6.2489137 3.54369579 16.58740961 +H 5.52023802 1.46993684 17.25383581 +H 3.26040257 2.04122012 17.72785748 +H 3.36670315 3.84349769 17.381627 +H 6.9527631 3.91389727 17.33490615 +O 5.21281692 -1.41416642 18.73516449 +C 4.83794012 -0.64995139 17.85119479 +C 5.80742602 0.14453469 17.06471625 +H 3.76581096 -0.5418926 17.59565692 +H 6.82224255 0.12398537 17.47497079 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1005, +label = "CCC#[Pt] + [Pt] <=> C$[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00803661,'m^2/(molecule*s)'), n=-1.09579, Ea=(236.878,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04167, dn = +|- 0.00525946, dEa = +|- 0.033124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {11,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {5,T} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02097572 1.6353769 12.6208285 +Pt 2.8422241 1.63897329 12.6312508 +Pt 5.66098551 1.63572937 12.62283859 +Pt 1.40878088 4.07811725 12.59506877 +Pt 4.24786748 4.08024713 12.61990189 +Pt 7.06646244 4.07701063 12.62575851 +Pt 2.82508615 6.53290507 12.59612308 +Pt 5.65444481 6.51796589 12.62051566 +Pt 8.48567849 6.53435061 12.59619041 +Pt -0.01932295 -0.01303856 14.93549122 +Pt 2.80595236 -0.02468218 14.93425525 +Pt 5.64554845 -0.04177033 14.9233559 +Pt 1.38631906 2.43650003 14.9348863 +Pt 4.13607891 2.38242296 15.02690222 +Pt 7.13533884 2.39205516 15.06083077 +Pt 2.78782521 4.90412237 14.92006583 +Pt 5.63561296 4.97592944 15.04588535 +Pt 8.50195336 4.9052533 14.92199484 +C 5.84606733 3.43462484 18.0322238 +C 4.68654904 4.10918009 18.72206222 +C 5.65698001 3.26626824 16.03827528 +H 6.11681487 2.4382772 18.38379561 +H 6.71853245 4.05677975 17.8699035 +H 4.99693123 4.37604777 19.73814119 +H 3.81514234 3.45494832 18.7978269 +H 4.39984705 5.02547042 18.20243407 +H 5.04143098 2.86481405 16.96178545 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1006, +label = "[Pt]C=N + O=C(O)[Pt] <=> OC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.47479e-13,'m^2/(molecule*s)'), n=1.33287, Ea=(161.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03317, dn = +|- 0.00420415, dEa = +|- 0.0264777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02311064 1.62285558 12.61559053 +Pt 2.83946278 1.64940047 12.64503041 +Pt 5.70531988 1.6473681 12.62836738 +Pt 1.4378424 4.07090964 12.60331554 +Pt 4.27607841 4.079757 12.59680169 +Pt 7.0990878 4.06236025 12.62471831 +Pt 2.85944766 6.5388935 12.59061676 +Pt 5.66709977 6.53563776 12.62380546 +Pt 8.50593158 6.54406692 12.56428803 +Pt 0.03723163 -0.04420205 15.02074106 +Pt 2.88778842 -0.0186927 14.92349556 +Pt 5.67593887 -0.01685772 14.8883219 +Pt 1.52027132 2.46291682 14.98515525 +Pt 4.32813849 2.44360178 14.94404518 +Pt 7.15856706 2.41028976 15.08574442 +Pt 2.89511088 4.90123229 14.88971836 +Pt 5.72039004 4.88115018 14.93538898 +Pt 8.5289295 4.93640058 14.88994271 +N 9.32505388 2.56466261 16.87989708 +C 8.07176602 2.04510113 16.89657411 +H 7.43547198 2.28364485 17.75688911 +H 9.95995964 2.30399344 17.632786 +O -1.57148608 -0.19821084 17.55158254 +O 0.6797658 -0.1300439 17.9101095 +C -0.28103174 0.22063831 17.23927257 +H -1.48923093 -0.86350591 18.2607602 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1007, +label = "O=C(O)[Pt] + ON[Pt] <=> ON=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.93567e-18,'m^2/(molecule*s)'), n=1.83957, Ea=(139.847,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03024, dn = +|- 0.00383812, dEa = +|- 0.0241724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01870755 1.63332192 12.62079525 +Pt 2.82480152 1.63649459 12.59267865 +Pt 5.669567 1.63203551 12.61972949 +Pt 1.39879839 4.07832792 12.57352874 +Pt 4.25384322 4.08004349 12.57397467 +Pt 7.07234717 4.08541137 12.58288026 +Pt 2.82669262 6.53667238 12.59238877 +Pt 5.63701239 6.56796114 12.64396211 +Pt 8.50983727 6.57096476 12.6483698 +Pt -0.00136703 -0.06442446 15.00734332 +Pt 2.81152744 -0.0043873 14.95620123 +Pt 5.62371592 -0.0747777 15.00741063 +Pt 1.393637 2.42264351 14.91290977 +Pt 4.23687693 2.42034638 14.9060867 +Pt 7.05842698 2.59853184 14.96313822 +Pt 2.81905348 4.79153163 14.85330459 +Pt 5.64583371 4.91578697 14.92310865 +Pt 8.47616576 4.91135103 14.91503958 +O 5.94030735 2.97576186 17.84727718 +O 8.22003082 2.90887999 17.85841429 +C 7.16015547 2.55105272 17.36948295 +H 6.12658493 3.59150271 18.58238723 +O 6.99021926 -0.99080222 17.44870574 +N 7.04301073 0.05303176 16.4883676 +H 7.04849129 1.35302929 16.92821893 +H 7.89124255 -1.03120821 17.82280281 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1008, +label = "CCO[Pt] + CC(=O)[Pt] <=> CCOC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.38003e-16,'m^2/(molecule*s)'), n=0.963909, Ea=(33.2008,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00179, dn = +|- 0.000230944, dEa = +|- 0.00145448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 *1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0169666 1.63626014 12.64125547 +Pt 2.83549062 1.6224491 12.57082085 +Pt 5.68550972 1.6334602 12.61321594 +Pt 1.43207714 4.07610879 12.58238029 +Pt 4.27294161 4.08680392 12.61831978 +Pt 7.07918713 4.08732335 12.61606719 +Pt 2.8479691 6.52865611 12.59455969 +Pt 5.67258277 6.51294067 12.61961333 +Pt 8.50651673 6.5376381 12.57759732 +Pt 0.03992216 -0.0502215 14.93337369 +Pt 2.856301 -0.02158393 14.91013174 +Pt 5.69165999 -0.03130908 14.91043687 +Pt 1.46111862 2.42733139 14.90843241 +Pt 4.24386204 2.41862055 14.88859839 +Pt 7.10953474 2.43737796 14.99698827 +Pt 2.86467929 4.88261495 14.92183959 +Pt 5.69920407 4.86299337 15.10320158 +Pt 8.55277187 4.90553465 14.88074995 +O 6.81789397 2.92404017 17.10248592 +C 7.90781306 2.6479682 18.03187094 +C 7.56475229 1.41255626 18.84788562 +H 8.8353903 2.50949194 17.46729559 +H 8.03722428 3.53236426 18.66192567 +H 6.65621266 1.56885268 19.43345434 +H 7.41414087 0.54586201 18.19955297 +H 8.38745989 1.19213822 19.53465423 +O 6.97667914 5.34682165 17.61574952 +C 4.85688132 4.23242534 18.00436991 +C 6.15726872 4.51438222 17.26038784 +H 4.30829394 3.39807416 17.57359425 +H 5.12361395 3.99964318 19.04071913 +H 4.24121023 5.13288164 17.98842802 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1009, +label = "O=CC#[Pt] + N[Pt] <=> N=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.61928e-14,'m^2/(molecule*s)'), n=1.93536, Ea=(216.193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03606, dn = +|- 0.00456349, dEa = +|- 0.0287407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01604914 1.65089318 12.61802241 +Pt 2.83858826 1.66100096 12.60687471 +Pt 5.66034929 1.64973464 12.62873717 +Pt 1.40962805 4.0941908 12.58520407 +Pt 4.23254582 4.06176235 12.64487006 +Pt 7.07280042 4.09442239 12.59734065 +Pt 2.79514805 6.55837884 12.64250489 +Pt 5.63807307 6.51895761 12.60650229 +Pt 8.49519221 6.55483168 12.59527478 +Pt 0.00242424 0.04277293 14.9529729 +Pt 2.75429261 0.00461533 14.86132799 +Pt 5.72861452 -0.02343778 14.99286245 +Pt 1.41351338 2.4859078 14.92930499 +Pt 4.16626832 2.52327442 15.09709484 +Pt 7.18650239 2.510787 14.98292719 +Pt 2.81846869 4.93445632 14.92360545 +Pt 5.64448722 4.98426565 14.96850921 +Pt 8.51821095 4.94702337 14.89839553 +O 6.9743378 4.59927098 17.95744677 +C 5.92504571 4.18252677 17.48691851 +C 5.85575213 3.22462171 16.32558556 +H 4.94332247 4.38939621 17.95291835 +N 4.73259285 0.95382621 16.43629036 +H 4.00476863 0.51075044 17.01202334 +H 5.52132808 2.13742795 16.84711647 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1010, +label = "CCC(=O)[Pt] + C=C=C[Pt] <=> C=C=CC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8726e-19,'m^2/(molecule*s)'), n=2.03799, Ea=(134.332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03107, dn = +|- 0.00394182, dEa = +|- 0.0248255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *1 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00748412 1.58471377 12.6572835 +Pt 2.81478451 1.6577166 12.55993305 +Pt 5.6563681 1.64174301 12.57613848 +Pt 1.40395659 4.11475528 12.70559004 +Pt 4.21184518 4.10465731 12.6130884 +Pt 7.11793686 4.06941482 12.60898936 +Pt 2.83669831 6.54089744 12.64140134 +Pt 5.65533449 6.53132316 12.58888191 +Pt 8.49976273 6.51307299 12.61306228 +Pt 0.07066016 -0.01732271 15.13498633 +Pt 2.82905798 0.07502708 14.82898612 +Pt 5.63992617 0.04740603 14.89672819 +Pt 1.38185663 2.49005502 14.95451037 +Pt 4.21469303 2.44877533 14.88294994 +Pt 7.09582681 2.40873266 14.91762544 +Pt 2.69037045 4.92588805 15.10545533 +Pt 5.7055439 4.80139977 14.84332812 +Pt 8.39054186 5.01231541 15.26712926 +O 7.89520104 4.23113144 17.9243608 +C 7.74767875 6.65451765 17.95041905 +C 7.09792149 6.74387646 19.33626992 +C 7.60182822 5.25836056 17.34071408 +H 7.31925661 7.39887541 17.27251925 +H 8.82161926 6.85771335 18.02192599 +H 7.5325051 6.01032148 20.01648527 +H 7.26332031 7.74287431 19.74571918 +H 6.02090423 6.57474382 19.27930202 +C 3.12808524 5.52015285 17.12117409 +C 4.44566867 5.92752756 16.64325504 +C 5.57261259 5.12064454 16.86442267 +H 3.09329348 4.64775449 17.77633891 +H 2.44028726 6.30863419 17.4075162 +H 5.44978685 4.25213372 17.51188378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1011, +label = "CC(O)[Pt] + vacantX <=> O[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21214e-13,'m^2/(molecule*s)'), n=1.58183, Ea=(135.725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07238, dn = +|- 0.00900321, dEa = +|- 0.056702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06012853 1.65854314 12.61854521 +Pt 2.79612838 1.64617989 12.58021046 +Pt 5.63747765 1.66400291 12.63771877 +Pt 1.3873839 4.06726868 12.64601303 +Pt 4.21031119 4.10054912 12.60161689 +Pt 7.03290141 4.08531327 12.63487476 +Pt 2.82228344 6.55320602 12.63342016 +Pt 5.62800526 6.55052528 12.5806987 +Pt 8.48152797 6.5367462 12.55413134 +Pt -0.1393667 0.01199728 14.92854272 +Pt 2.78420144 0.01237768 14.85988929 +Pt 5.53716971 0.02333516 14.91453154 +Pt 1.32050885 2.53963234 14.93655195 +Pt 4.12145648 2.49116344 14.92510366 +Pt 6.916559 2.52476051 15.11231954 +Pt 2.73695526 4.94354508 14.95454715 +Pt 5.55174604 4.96942451 14.93099703 +Pt 8.39357781 4.97788296 14.92137197 +O 9.0893753 1.31603644 16.71468332 +C 6.4848206 1.62613808 18.00137811 +C 7.21033774 2.45575475 17.01187601 +H 5.59476459 2.20718781 18.29134872 +H 7.08454341 1.47181941 18.90337944 +H 6.13527165 0.67407679 17.60065167 +H 7.82162942 3.25467882 17.42997022 +H 9.79390809 0.93505234 17.27053139 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1012, +label = "CN[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06996e-08,'m^2/(molecule*s)'), n=0.67614, Ea=(82.6345,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02075, dn = +|- 0.0026462, dEa = +|- 0.0166657 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01810985 1.62941023 12.65750931 +Pt 2.82203839 1.60743051 12.61449214 +Pt 5.68252799 1.63054165 12.63587063 +Pt 1.42364615 4.03183155 12.62396482 +Pt 4.24112904 4.06723102 12.5779156 +Pt 7.07963351 4.06291404 12.60765105 +Pt 2.85716063 6.52811001 12.62303733 +Pt 5.66678789 6.53612028 12.60429666 +Pt 8.48707833 6.53130143 12.59600483 +Pt -0.04719883 -0.07905672 15.00364204 +Pt 2.93055104 -0.10218158 15.03722393 +Pt 5.6598156 -0.07060223 14.91818113 +Pt 1.41089091 2.45923291 15.04573438 +Pt 4.2151314 2.42835137 14.89937535 +Pt 6.98012596 2.43597268 15.05538957 +Pt 2.82318468 4.85967012 14.92732384 +Pt 5.62994408 4.86867377 14.87364123 +Pt 8.51496539 4.87671964 14.89536877 +N 7.04733044 2.64239925 17.06202202 +C 7.57285352 1.65455691 17.87582585 +H 7.71007522 1.96509156 18.91453577 +H 7.07527212 0.68774553 17.77717459 +H 8.67418295 1.36098472 17.436543 +H 7.2562124 3.59026029 17.3606686 +O 2.65197108 -0.10952136 18.01496426 +C 2.23741662 0.21716344 16.94254252 +C 1.13889293 0.91178949 16.31407969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1013, +label = "OCC[Pt] + C=[Pt] <=> C#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97201e-11,'m^2/(molecule*s)'), n=0.450019, Ea=(38.4846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01486, dn = +|- 0.00190035, dEa = +|- 0.0119683 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04832356 1.63115119 12.65594057 +Pt 2.79072299 1.61798692 12.6012255 +Pt 5.64997622 1.63075733 12.62776848 +Pt 1.37826164 4.05877674 12.60912195 +Pt 4.2076106 4.0753608 12.57791209 +Pt 7.04591384 4.05305077 12.6179808 +Pt 2.83033518 6.54984318 12.65779692 +Pt 5.63198717 6.53514586 12.60419169 +Pt 8.44997397 6.52793864 12.59773047 +Pt -0.16854094 -0.07143987 15.04632943 +Pt 2.79470318 -0.06222366 15.01702211 +Pt 5.54413984 -0.04108486 14.90842515 +Pt 1.32301768 2.46373628 15.01195441 +Pt 4.17613425 2.43921068 14.89326448 +Pt 6.94242953 2.4629855 15.16556337 +Pt 2.73402864 4.84812747 14.92147768 +Pt 5.5768183 4.85663324 14.87800724 +Pt 8.41805798 4.8805889 14.91707692 +O 6.06434178 1.8547948 19.39954945 +C 6.23396475 1.50695469 18.00899292 +C 6.82713333 2.69267199 17.25583243 +H 5.23167364 1.26733478 17.64931332 +H 6.8537158 0.60964198 17.9070507 +H 6.22238763 3.584811 17.43644306 +H 7.85530131 2.89724922 17.56925999 +H 6.93773158 2.00639226 19.78404505 +C 1.41430219 0.81898802 16.18077699 +H 1.66755418 0.99779176 17.23340366 +H 0.28785529 0.06932465 16.62803661 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1014, +label = "CCO[Pt] + [Pt]C#N <=> CCOC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53715e-10,'m^2/(molecule*s)'), n=0.0640911, Ea=(79.0581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00597, dn = +|- 0.000767139, dEa = +|- 0.00483142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,T} +11 *2 C u0 p0 c0 {10,T} {12,S} +12 *4 X u0 p0 c0 {11,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01854542 1.62201181 12.60520285 +Pt 2.83180506 1.61418998 12.5702307 +Pt 5.68108604 1.62938847 12.6466093 +Pt 1.39563072 4.07826444 12.6084217 +Pt 4.23339809 4.07026865 12.58276891 +Pt 7.07434088 4.07783166 12.61973831 +Pt 2.81610733 6.52285777 12.59821733 +Pt 5.65123102 6.52994187 12.58185253 +Pt 8.48409329 6.50434646 12.62313667 +Pt -0.03531273 -0.0407431 14.91283956 +Pt 2.78701687 -0.02419816 14.92073547 +Pt 5.61171017 -0.05024061 14.9413096 +Pt 1.41812747 2.39947109 14.87409925 +Pt 4.18341246 2.41689039 14.91856331 +Pt 6.9806055 2.38792555 14.99082385 +Pt 2.80783522 4.8738348 14.91973815 +Pt 5.60413403 4.89073271 14.88722077 +Pt 8.46454223 4.8827612 15.02720132 +O 7.59006195 2.87610244 16.97975439 +C 6.81730284 2.52997913 18.16967409 +C 5.56187703 3.35909514 18.37480004 +H 6.5885373 1.46523536 18.06060702 +H 7.51196868 2.65524228 19.00395963 +H 5.79482833 4.42493777 18.40967445 +H 4.82809439 3.18006542 17.58295803 +H 5.09838922 3.08041606 19.32503089 +N 8.65707616 4.99707364 18.03183711 +C 8.3562009 4.4943035 16.98941317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1015, +label = "CC(=O)[Pt] + N=[Pt] <=> N#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69489e-11,'m^2/(molecule*s)'), n=1.35738, Ea=(215.066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03069, dn = +|- 0.0038946, dEa = +|- 0.0245281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0054919 1.62892651 12.62510331 +Pt 2.83169293 1.63208023 12.6173181 +Pt 5.66050702 1.64325005 12.59240761 +Pt 1.4121766 4.09675933 12.57097414 +Pt 4.25257178 4.09711018 12.61028631 +Pt 7.06642401 4.09498267 12.61178569 +Pt 2.83801613 6.55904608 12.62304219 +Pt 5.65731891 6.55451537 12.6183782 +Pt 8.48566785 6.55841871 12.61673087 +Pt -0.07362951 0.06654579 15.09405251 +Pt 2.88440867 0.07201156 15.04435539 +Pt 5.65832309 0.02621675 14.931859 +Pt 1.40793886 2.51293748 14.92362682 +Pt 4.24124172 2.47664573 14.92024988 +Pt 7.07131249 2.47170789 14.92832054 +Pt 2.79464266 4.91221095 14.9197753 +Pt 5.65248979 4.87432027 14.99608691 +Pt 8.5154153 4.91188437 14.91587398 +O 7.52384852 5.47630568 18.83355438 +C 5.64543386 3.89806844 18.63601912 +C 6.47702522 5.12784569 18.41397071 +H 4.62136695 4.04348708 18.30116237 +H 6.10165184 3.10570986 18.03204318 +H 5.68965483 3.63393637 19.69714833 +N 5.6801196 6.54802978 16.12697412 +H 5.77575393 6.35136182 17.16720229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1016, +label = "CC(C)=[Pt] + O=C=[Pt] <=> CC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09337e-06,'m^2/(molecule*s)'), n=0.318955, Ea=(142.239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05976, dn = +|- 0.00747792, dEa = +|- 0.0470957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 *1 C u0 p0 c0 {11,D} {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03957613 1.64297581 12.61250264 +Pt 2.81683051 1.64385624 12.57706763 +Pt 5.65926494 1.64640687 12.64682627 +Pt 1.38275716 4.1097676 12.5967159 +Pt 4.24495244 4.09281294 12.64128745 +Pt 7.0568402 4.0885415 12.61284071 +Pt 2.80239275 6.55829635 12.61231712 +Pt 5.64990682 6.52725988 12.6627762 +Pt 8.47966392 6.55632601 12.62029937 +Pt -0.05614018 0.047037 14.93750741 +Pt 2.75781972 0.06150262 15.00866442 +Pt 5.64895274 0.0204789 15.04500841 +Pt 1.36461221 2.48534145 14.8741938 +Pt 4.17956184 2.46737363 14.98934314 +Pt 7.06289232 2.50606532 15.12685324 +Pt 2.77598471 4.93591153 14.89721713 +Pt 5.62554733 4.94983272 15.06403142 +Pt 8.43994664 4.9342434 14.9870223 +C 8.04006976 4.01035064 17.70098473 +C 5.56640461 4.53528849 17.36733853 +C 7.18335784 4.06862093 16.43594176 +H 8.19702202 5.02229138 18.09137983 +H 9.01258496 3.56886513 17.48917172 +H 7.55034312 3.41720609 18.47923491 +H 5.51842927 3.5460754 17.81388629 +H 4.53581913 4.80334743 17.09964673 +H 5.96517182 5.29829118 18.02510929 +O 4.17451246 0.82449307 17.53966151 +C 4.16927893 0.8193724 16.34087759 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1017, +label = "CC(O)=[Pt] + NN=[Pt] <=> CC(O)[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.70256e-08,'m^2/(molecule*s)'), n=0.391674, Ea=(108.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04428, dn = +|- 0.00558226, dEa = +|- 0.0351569 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0175412 1.64151602 12.58061506 +Pt 2.79805957 1.62304628 12.56388103 +Pt 5.64095303 1.64302558 12.59828063 +Pt 1.39828247 4.10079482 12.58185291 +Pt 4.24679529 4.1241312 12.60723016 +Pt 7.0655779 4.07883553 12.68379371 +Pt 2.80270883 6.56640701 12.6106905 +Pt 5.67446122 6.49077829 12.63260709 +Pt 8.51068544 6.56639065 12.67058217 +Pt 0.01326503 -0.00912874 14.86675377 +Pt 2.76469316 0.03197753 14.94944232 +Pt 5.54424036 0.06887697 15.13245697 +Pt 1.37171746 2.49058579 14.90658264 +Pt 4.1007717 2.51674712 14.82721356 +Pt 7.07769747 2.4998245 14.93607988 +Pt 2.74569276 4.95245436 14.90028867 +Pt 5.56975312 4.92907993 15.23931621 +Pt 8.45734156 4.95672605 14.96275298 +O 6.66265993 5.17890401 17.90815331 +C 4.32773035 5.0168619 18.08907978 +C 5.55383361 4.70768249 17.26150461 +H 3.44176215 4.53597628 17.6764225 +H 4.48634991 4.67974452 19.12002541 +H 4.16325446 6.10092833 18.11206434 +H 7.43773243 5.08279252 17.31261937 +N 5.97472557 2.0570687 17.5380604 +N 6.36439435 1.43665503 16.49702957 +H 5.32589783 1.54348108 18.14440064 +H 5.70872832 3.25245848 17.37008056 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1018, +label = "O=C=C[Pt] + [Pt]C=N <=> N=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00391415,'m^2/(molecule*s)'), n=-0.905692, Ea=(161.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02239, dn = +|- 0.00285224, dEa = +|- 0.0179634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {8,S} +3 *1 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02945607 1.64178913 12.65688792 +Pt 2.8240043 1.62396221 12.55837891 +Pt 5.68100915 1.63739342 12.62055398 +Pt 1.41018157 4.08954891 12.61565448 +Pt 4.25850155 4.08751783 12.60373385 +Pt 7.09117073 4.07074691 12.63672134 +Pt 2.83369183 6.53191205 12.59280106 +Pt 5.66072123 6.50762803 12.61967835 +Pt 8.49623807 6.52228018 12.5987545 +Pt 0.0308168 -0.02743909 14.91601391 +Pt 2.84985666 0.02236477 14.90075789 +Pt 5.68353539 -0.01339812 14.9065289 +Pt 1.47193943 2.44348844 14.91381493 +Pt 4.22719556 2.42355273 14.89089173 +Pt 7.11339289 2.41266866 15.14204777 +Pt 2.86499018 4.89227976 14.93062539 +Pt 5.69340886 4.88808636 15.002562 +Pt 8.58074771 4.93803446 15.0297839 +O 8.21728734 5.32043347 17.88225907 +C 6.62824272 3.89845062 16.68556126 +C 7.78977959 4.79210162 16.88895152 +H 5.81786775 3.96514005 17.41786149 +N 8.16082845 2.01669964 18.0270071 +C 7.11101009 2.20855879 17.35030601 +H 6.17879224 1.72100343 17.62808253 +H 9.00304184 2.52160069 17.74679552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1019, +label = "[Pt]CCC=[Pt] + CO[Pt] <=> [Pt]CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.70375e-10,'m^2/(molecule*s)'), n=-0.439075, Ea=(48.042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02491, dn = +|- 0.00317058, dEa = +|- 0.0199682 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02796602 1.59788482 12.64140169 +Pt 2.82580818 1.60621423 12.5814447 +Pt 5.6771866 1.59632452 12.64387578 +Pt 1.42043728 4.06136757 12.60269823 +Pt 4.23558512 4.05693846 12.59998646 +Pt 7.07388987 4.04944843 12.58151602 +Pt 2.8257558 6.50757162 12.64055496 +Pt 5.63603235 6.53777222 12.61786938 +Pt 8.50694253 6.53780792 12.61897079 +Pt -0.03328748 -0.01321271 15.1012415 +Pt 2.81726043 -0.04441978 14.94025487 +Pt 5.66833505 -0.04191702 15.09842531 +Pt 1.39547237 2.35734925 14.89519657 +Pt 4.24048402 2.35291316 14.8976007 +Pt 7.0578496 2.52155535 15.07897266 +Pt 2.81161584 4.72289364 14.92790628 +Pt 5.66136968 4.89204784 14.87829797 +Pt 8.46095354 4.88679124 14.88153157 +C 7.00775874 1.09259319 17.66315868 +C 7.02573583 2.54398542 17.17048932 +C 7.05760233 0.06782158 16.56553219 +H 7.85746248 0.90043939 18.33488589 +H 6.09692868 0.89661243 18.24749495 +H 7.92118489 3.07348797 17.48678646 +H 6.13993531 3.10336514 17.47211162 +H 7.14734237 -1.21387136 16.99743754 +O 2.98825628 4.93019915 17.10875637 +C 1.99672459 4.3952302 17.99228789 +H 2.30309931 4.60266113 19.02303592 +H 1.0122931 4.84116229 17.8022083 +H 1.93395033 3.3138092 17.84443091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1020, +label = "[Pt]C=CC#[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60598e-14,'m^2/(molecule*s)'), n=1.54545, Ea=(83.6827,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02009, dn = +|- 0.00256297, dEa = +|- 0.0161415 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *6 X u0 p0 c0 {2,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,S} {12,S} +9 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +13 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03039854 1.65311796 12.71997303 +Pt 2.82086004 1.65694777 12.70196867 +Pt 5.65014318 1.64852455 12.6799257 +Pt 1.40219141 4.11684271 12.77902392 +Pt 4.12626849 4.05145483 12.49767872 +Pt 7.1638538 4.05109054 12.54418896 +Pt 2.81730423 6.54651972 12.68730731 +Pt 5.64000919 6.66286566 12.53458197 +Pt 8.47520652 6.54572989 12.67636912 +Pt -0.04782063 0.03581262 15.10652991 +Pt 2.81315427 0.04464274 15.06110909 +Pt 5.62506422 -0.05573567 14.97087764 +Pt 1.37684828 2.62659807 15.06567302 +Pt 4.26793589 2.46332142 15.14578807 +Pt 7.04110408 2.50772313 15.17958144 +Pt 2.89522292 4.9517497 15.3469972 +Pt 5.59423936 4.89931908 14.4563696 +Pt 8.31284396 4.94394485 15.26610998 +C 5.6848259 4.48581416 17.11338079 +C 7.04359666 3.96738191 16.68777512 +C 4.63298684 4.20463495 16.09242147 +H 5.42684358 4.25793061 18.15579617 +H 7.69268104 3.70470334 17.52862178 +O 1.37881295 2.09227045 17.3824329 +C 1.43455555 0.85753872 17.57670891 +C 1.41330465 -0.12680099 16.50447257 +H 1.50119311 0.49797183 18.61534052 +H 1.46310297 -1.55704656 17.04426913 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1021, +label = "CC(=O)[Pt] + vacantX <=> O=[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20237e-13,'m^2/(molecule*s)'), n=1.41995, Ea=(221.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0412, dn = +|- 0.00520125, dEa = +|- 0.0327573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 O u0 p2 c0 {8,D} +8 *4 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0196527 1.66309058 12.6136037 +Pt 2.83759988 1.66130869 12.60994127 +Pt 5.69411648 1.65780336 12.62156136 +Pt 1.44575343 4.08982927 12.64798281 +Pt 4.26753181 4.10063452 12.58670047 +Pt 7.09863221 4.1054941 12.60854948 +Pt 2.88510071 6.57790472 12.65425218 +Pt 5.6691552 6.56192782 12.6009082 +Pt 8.53115392 6.53422773 12.57722185 +Pt -0.09371689 0.0534582 15.01302612 +Pt 2.89762659 -0.01970967 14.86412062 +Pt 5.6227131 0.01417088 14.94764289 +Pt 1.51395298 2.59119596 15.0355772 +Pt 4.26701004 2.48703187 14.91317314 +Pt 7.00396336 2.49330009 15.01428279 +Pt 2.87271137 4.97386134 14.92413199 +Pt 5.64335586 4.96303446 14.91311906 +Pt 8.47933747 4.95213548 15.0177768 +O 9.24858267 1.18471251 16.47282273 +C 8.39396392 3.30186892 17.73269868 +C 8.43333489 2.93148147 16.2869134 +H 7.8563739 2.53722864 18.29934972 +H 9.40650047 3.39440557 18.13270815 +H 7.87410103 4.25654115 17.85094276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1022, +label = "O=C=C=[Pt] + O=[Pt] <=> O=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45345e-06,'m^2/(molecule*s)'), n=0.213759, Ea=(149.024,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02175, dn = +|- 0.00277169, dEa = +|- 0.017456 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,D} +5 C u0 p0 c0 {3,D} {4,D} +6 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119216 1.64742603 12.60769979 +Pt 2.83375912 1.64800255 12.58685111 +Pt 5.65987981 1.64523598 12.60975036 +Pt 1.40901209 4.09965828 12.57891746 +Pt 4.23921523 4.08230917 12.65166481 +Pt 7.06486431 4.10372016 12.62160283 +Pt 2.79382535 6.57090528 12.65946001 +Pt 5.64098518 6.50494614 12.6147806 +Pt 8.50219955 6.55426059 12.60704243 +Pt 0.06275466 0.01935416 14.95697726 +Pt 2.80051688 -0.00382385 14.87139919 +Pt 5.78402622 0.02549125 15.06171074 +Pt 1.4282567 2.48251043 14.89755431 +Pt 4.15861979 2.51220086 14.9688331 +Pt 7.21498131 2.44312555 14.95081644 +Pt 2.81649934 4.94988573 14.91435511 +Pt 5.6978618 5.02155941 15.15551964 +Pt 8.53967111 4.94554435 14.90998933 +O 5.58211829 4.45559206 18.13254822 +C 5.65567461 4.06438372 17.01464066 +C 5.73828617 2.9338178 16.14548403 +O 4.91627964 1.18266481 16.50438327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1023, +label = "O=CC[Pt] + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.30642e-14,'m^2/(molecule*s)'), n=1.79296, Ea=(104.341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04056, dn = +|- 0.00512234, dEa = +|- 0.0322604 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *4 N u0 p1 c0 {8,D} {10,S} +10 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,D} +8 *4 N u0 p1 c0 {7,D} {9,S} {10,vdW} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00773676 1.62728498 12.58195272 +Pt 2.83476928 1.6210764 12.58538712 +Pt 5.67993042 1.61118222 12.59621812 +Pt 1.42888431 4.08783148 12.60308232 +Pt 4.26658983 4.07671672 12.60595747 +Pt 7.06355904 4.13192534 12.61041877 +Pt 2.84576694 6.52121168 12.61652001 +Pt 5.65730239 6.53905763 12.66092939 +Pt 8.52885542 6.55361517 12.64614377 +Pt 0.01726762 0.02618707 14.97942051 +Pt 2.85207053 -0.02335644 14.9410286 +Pt 5.69891921 -0.05855935 15.04502366 +Pt 1.42831097 2.42284231 14.91144191 +Pt 4.27359638 2.37419248 14.88327336 +Pt 7.09875561 2.51559267 14.84840177 +Pt 2.85550852 4.77669505 14.96245963 +Pt 5.64382123 4.88788239 15.10436872 +Pt 8.51794457 4.88632654 14.94157865 +O 2.84596033 4.10713343 17.8787969 +C 5.03844357 4.87854954 17.10619826 +C 3.5255796 4.81227245 17.15126294 +H 5.40450928 5.8157415 17.53307927 +H 5.45857372 4.01276481 17.62177873 +H 3.07072109 6.04303877 16.97433586 +O 7.14393978 0.75230587 17.62500112 +N 7.16350262 -0.01890362 16.68872862 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1024, +label = "C=C=C=[Pt] + ON=[Pt] <=> C=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.97413e-08,'m^2/(molecule*s)'), n=0.394676, Ea=(105.262,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03542, dn = +|- 0.0044846, dEa = +|- 0.0282439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00152895 1.64768357 12.62545486 +Pt 2.86252802 1.65975924 12.62795069 +Pt 5.66093761 1.63252047 12.615336 +Pt 1.42052689 4.09177071 12.57210632 +Pt 4.264543 4.08540561 12.62819024 +Pt 7.06965072 4.08003767 12.63380243 +Pt 2.84613438 6.55296527 12.60690168 +Pt 5.64613079 6.5495378 12.65959696 +Pt 8.50302615 6.55007303 12.60802336 +Pt 0.11818316 -0.02195569 15.07041306 +Pt 2.85483025 0.02047426 14.93036139 +Pt 5.60477186 -0.09903967 14.96985112 +Pt 1.46332694 2.4752723 14.91242836 +Pt 4.23583466 2.43707818 15.10296999 +Pt 7.10406862 2.50893579 14.9884526 +Pt 2.83273716 4.86941564 14.88217938 +Pt 5.69254021 5.02107048 15.03722841 +Pt 8.52343093 4.89256629 14.89692056 +C 5.67422049 4.95606318 18.14690745 +C 5.64032026 4.31322796 16.97173199 +C 5.58501754 2.99736256 16.50741606 +H 5.71070336 6.03516021 18.20914138 +H 5.6565224 4.39101077 19.07413554 +O 6.85972539 0.92310144 17.39969352 +N 7.06148477 0.72618071 16.09983623 +H 6.16848248 1.82005573 17.32809875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1025, +label = "C=C(O)[Pt] + O[Pt] <=> C=C(O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.06522e-19,'m^2/(molecule*s)'), n=1.70111, Ea=(-62.7824,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0675, dn = +|- 0.00841532, dEa = +|- 0.0529994 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {9,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.014803 1.65955743 12.64107231 +Pt 2.84163227 1.63287861 12.55655795 +Pt 5.6962646 1.65969149 12.6171645 +Pt 1.42946001 4.10156469 12.59834845 +Pt 4.27298387 4.10746161 12.60029582 +Pt 7.091722 4.10756154 12.6265683 +Pt 2.84945915 6.55781886 12.59704673 +Pt 5.6695679 6.52798162 12.64236252 +Pt 8.51379924 6.52860484 12.63605225 +Pt 0.02346617 0.03487568 14.95426349 +Pt 2.84338419 0.05072981 14.9181345 +Pt 5.70413838 0.05737299 14.92090803 +Pt 1.46563657 2.45475142 14.89326841 +Pt 4.22931879 2.46092153 14.87553463 +Pt 7.10988367 2.51789996 15.09312306 +Pt 2.87224694 4.94359739 14.90072659 +Pt 5.65714145 4.93640899 15.07530769 +Pt 8.56557061 4.98491332 14.97626299 +O 7.10285404 2.41892556 18.00341389 +C 5.90361272 4.28595978 17.05350206 +C 6.85680957 3.1549457 16.93173884 +H 4.95294392 3.91992114 17.4511958 +H 6.28566032 5.11908238 17.64199154 +H 7.59904776 1.61908978 17.74377352 +O 8.51174059 4.63488144 17.02659617 +H 9.33749386 4.15987052 17.22499027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1026, +label = "CC(C)[Pt] + ON[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.32871e-19,'m^2/(molecule*s)'), n=2.64562, Ea=(56.2335,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01625, dn = +|- 0.00207702, dEa = +|- 0.013081 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00085271 1.6551289 12.66840834 +Pt 2.82384263 1.64295898 12.62847429 +Pt 5.71143773 1.6479019 12.63871419 +Pt 1.43166098 4.06859133 12.61680464 +Pt 4.26032912 4.08125197 12.58436281 +Pt 7.0955421 4.06848909 12.62419772 +Pt 2.84477737 6.53761473 12.57865348 +Pt 5.67499372 6.541871 12.58049955 +Pt 8.50712995 6.54449644 12.56950149 +Pt 0.02219322 -0.02498582 14.90413252 +Pt 2.87428708 -0.0479723 14.92204177 +Pt 5.67776777 -0.0375546 14.90744914 +Pt 1.50191081 2.41572586 15.01953796 +Pt 4.29255788 2.4331505 14.90607574 +Pt 7.04689799 2.43614819 15.18692468 +Pt 2.87168751 4.91127572 14.91502351 +Pt 5.67432719 4.90977409 14.89222797 +Pt 8.52364124 4.90971752 14.89005169 +C 6.85854003 3.84827083 17.90150111 +C 6.63434847 1.33695095 17.99884758 +C 7.14724752 2.52836257 17.2222199 +H 5.7847527 4.07881337 17.84093963 +H 7.40035063 4.68459368 17.45451979 +H 7.12145564 3.78803696 18.96621845 +H 6.97803965 0.38316147 17.59727992 +H 6.9446474 1.41406176 19.04961188 +H 5.53466844 1.33121514 17.9880401 +H 8.49963353 2.47709197 17.2105867 +O 1.99674823 3.34849706 17.89844866 +N 1.28768419 2.41084539 17.10230422 +H 1.55065163 1.5114286 17.51998975 +H 2.03321291 4.1458493 17.32625426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1027, +label = "CC(O)=[Pt] + O=CC=[Pt] <=> CC(O)[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63606e-08,'m^2/(molecule*s)'), n=0.458041, Ea=(74.646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0101, dn = +|- 0.00129416, dEa = +|- 0.00815057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02515872 1.65368037 12.6416092 +Pt 2.82236949 1.6044075 12.62009463 +Pt 5.68647724 1.65795177 12.62517635 +Pt 1.39089396 4.09254525 12.63323983 +Pt 4.24349437 4.08796933 12.58712271 +Pt 7.07838671 4.08297306 12.65193478 +Pt 2.83577242 6.53438332 12.58536531 +Pt 5.66311002 6.54144368 12.60650681 +Pt 8.48895901 6.541367 12.60424484 +Pt 0.01089946 0.00170637 14.91563034 +Pt 2.83929798 -0.00653983 15.06962525 +Pt 5.71203716 0.02032696 14.87653649 +Pt 1.44680113 2.44790514 14.91753438 +Pt 4.23546096 2.45213839 14.89551188 +Pt 7.09814519 2.45456274 15.15637467 +Pt 2.84579881 4.90485877 14.92832322 +Pt 5.59780479 4.89582171 14.95695169 +Pt 8.54713883 4.94439505 15.02449528 +O 8.27418353 2.59419184 17.76389777 +C 5.91821508 2.10932681 17.99370003 +C 7.06510965 2.61661537 17.15054702 +H 4.95616934 2.42636191 17.59035109 +H 5.94856058 1.01402056 17.99013761 +H 6.00507696 2.46590925 19.02800725 +H 8.17315003 2.42648657 18.7190589 +O 5.64252555 5.63568454 17.98552504 +C 6.42612414 5.24347078 17.13056566 +C 7.59938045 5.96074184 16.53226589 +H 6.67182218 4.03237943 17.12573485 +H 8.2401741 6.43878576 17.2829394 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1028, +label = "N[Pt] + O=C[Pt] <=> O=C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.0557e-12,'m^2/(molecule*s)'), n=1.2326, Ea=(17.9528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01, dn = +|- 0.00128207, dEa = +|- 0.00807445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00187162 1.63103499 12.5802619 +Pt 2.82238304 1.60924256 12.61680392 +Pt 5.65579553 1.63415417 12.58883494 +Pt 1.41255842 4.08362372 12.57391965 +Pt 4.25963694 4.09863791 12.62159922 +Pt 7.06314996 4.09455879 12.61955096 +Pt 2.82464408 6.53827763 12.58291528 +Pt 5.67549735 6.52753524 12.66321782 +Pt 8.47033915 6.54902386 12.62640863 +Pt -0.01952129 0.01122534 14.90298944 +Pt 2.84387146 0.03610407 15.14391785 +Pt 5.66558934 0.00046348 14.91533109 +Pt 1.39723286 2.46452972 14.91237957 +Pt 4.22970073 2.44651308 14.90018304 +Pt 7.0805464 2.43585781 14.90136177 +Pt 2.7931814 4.90585077 14.9071805 +Pt 5.6250687 4.87953641 15.04712547 +Pt 8.49944725 4.90028581 14.90184614 +N 5.67753731 4.90679171 17.09931557 +H 4.72480974 4.85964818 17.46352226 +H 6.15417849 4.07106074 17.44064106 +O 7.51729386 8.16046487 17.92082639 +C 7.07138956 7.3528757 17.17093469 +H 6.50583516 6.34850216 17.41050979 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1029, +label = "C=CO[Pt] + [Pt]C#N <=> C=COC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67593e-12,'m^2/(molecule*s)'), n=1.09016, Ea=(77.4539,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.004, dn = +|- 0.000513872, dEa = +|- 0.00323635 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00716318 1.63054446 12.63328373 +Pt 2.85076157 1.61788213 12.57259617 +Pt 5.7019494 1.62450811 12.60425754 +Pt 1.45000502 4.07218344 12.58537097 +Pt 4.28994933 4.08144038 12.60774889 +Pt 7.10696224 4.0812839 12.61741364 +Pt 2.86309165 6.5253575 12.59715351 +Pt 5.69545123 6.50328633 12.61861223 +Pt 8.52636171 6.53161895 12.5848989 +Pt 0.09860637 -0.0483844 14.92153322 +Pt 2.92194203 -0.01700189 14.91830255 +Pt 5.7443393 -0.03088132 14.92760906 +Pt 1.51577347 2.42557212 14.9255418 +Pt 4.28891723 2.40796645 14.88017374 +Pt 7.20190739 2.39119486 14.96820353 +Pt 2.90229108 4.87736907 14.91650421 +Pt 5.75519455 4.87307039 15.03047054 +Pt 8.61100474 4.89456909 14.89816148 +O 6.84260741 3.05661252 17.08684505 +C 6.49782293 2.20189927 18.11251506 +C 7.0726207 1.00599723 18.298422 +H 5.72904149 2.60329862 18.76156905 +H 6.76483214 0.40307683 19.14215292 +H 7.85489389 0.6143763 17.66046236 +N 5.44692869 5.01657548 17.97988165 +C 5.87879662 4.48016778 16.9972448 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1030, +label = "C=C=C[Pt] + ON[Pt] <=> ON=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84355e-20,'m^2/(molecule*s)'), n=2.74222, Ea=(69.984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01668, dn = +|- 0.00213081, dEa = +|- 0.0134198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00818591 1.63562127 12.61351952 +Pt 2.83833997 1.64047726 12.57778537 +Pt 5.68413324 1.64958318 12.62533937 +Pt 1.42943707 4.08858703 12.58754292 +Pt 4.24905899 4.06688818 12.68173681 +Pt 7.08257882 4.09922596 12.59744567 +Pt 2.7949415 6.54873193 12.67007292 +Pt 5.62584488 6.49387204 12.59999334 +Pt 8.50867637 6.55521843 12.59652234 +Pt 0.02935503 -0.00853903 14.95070566 +Pt 2.76364289 -0.04525629 14.83684456 +Pt 5.72091407 0.0266575 15.05662197 +Pt 1.44528906 2.45221777 14.90747834 +Pt 4.20014152 2.4314753 14.98486933 +Pt 7.20907366 2.5202126 14.96711954 +Pt 2.85018212 4.91327786 14.95941561 +Pt 5.68516785 4.86866393 15.1140792 +Pt 8.56067598 4.94920541 14.88442586 +C 5.93425168 5.02044322 18.1021144 +C 6.20163453 4.28491611 16.99587724 +C 6.84779452 3.00577777 16.91394088 +H 6.17149939 4.62239879 19.08661425 +H 5.45062316 5.98761693 18.05601752 +H 7.62140152 2.7557091 17.64537461 +O 4.07461943 0.7853641 17.56172559 +N 4.95813722 1.26940701 16.5591585 +H 5.8433053 2.01943268 16.9943759 +H 4.25695987 -0.17122581 17.62871819 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1031, +label = "CN[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42617e-05,'m^2/(molecule*s)'), n=-0.404399, Ea=(78.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01858, dn = +|- 0.00237211, dEa = +|- 0.0149395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00727273 1.61416871 12.58218806 +Pt 2.83561482 1.6082301 12.56509942 +Pt 5.67705175 1.61619603 12.57688393 +Pt 1.39827564 4.06890531 12.62129334 +Pt 4.27123598 4.06640434 12.60356002 +Pt 7.07885565 4.09299236 12.70927684 +Pt 2.8407239 6.51231431 12.58635025 +Pt 5.66946906 6.49444058 12.63298685 +Pt 8.50112747 6.50141295 12.61744682 +Pt 0.01726999 -0.03666323 14.90948672 +Pt 2.86153134 -0.0304614 14.90329951 +Pt 5.70064145 -0.03619808 14.90521666 +Pt 1.46031575 2.36053358 14.91704397 +Pt 4.26259822 2.36209746 14.89042946 +Pt 7.11122021 2.35817357 14.92177374 +Pt 2.87232045 4.84182402 14.88866031 +Pt 5.69240758 4.8326235 15.09287178 +Pt 8.58774639 4.82609997 15.0517936 +N 5.37999936 4.72615869 17.0744289 +C 6.16178039 5.36527635 18.03761864 +H 6.13040214 6.45521795 17.9505625 +H 5.95596561 5.01303104 19.05221013 +H 7.32139719 5.12121127 17.78627217 +H 5.09072635 3.79036718 17.34922268 +N 8.68912983 4.88540833 17.09584036 +H 9.06957034 4.01343327 17.46631646 +H 9.29970626 5.6410268 17.40838058 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1032, +label = "CCC#[Pt] + O=C=[Pt] <=> CC(=O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09145e-07,'m^2/(molecule*s)'), n=0.747779, Ea=(283.632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12081, dn = +|- 0.0146945, dEa = +|- 0.0925453 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,D} +12 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02793619 1.63209479 12.68730085 +Pt 2.83204645 1.65802829 12.61520295 +Pt 5.65228272 1.65448955 12.62235976 +Pt 1.4040909 4.09368606 12.57503649 +Pt 4.23602047 4.09763796 12.60001344 +Pt 7.07592959 4.09118118 12.59613536 +Pt 2.84263143 6.57236556 12.63606005 +Pt 5.63069019 6.5681846 12.64328911 +Pt 8.48698537 6.55531049 12.58141479 +Pt -0.01412378 0.0351431 15.21952009 +Pt 2.83839594 0.04006769 14.9148745 +Pt 5.63077345 0.00695992 14.9220865 +Pt 1.41016427 2.49946843 14.92945096 +Pt 4.1940678 2.47276121 15.05081839 +Pt 7.08365142 2.49112786 15.05076923 +Pt 2.77345677 4.93579144 14.88957414 +Pt 5.67263604 4.95995511 14.92227627 +Pt 8.51299969 4.95218966 14.91124736 +C 5.63095253 3.47760546 17.59643139 +C 4.7830394 5.61313489 17.9445663 +C 5.60723191 3.34683878 16.19363826 +H 4.86685277 2.98028532 18.18760138 +H 6.58152994 3.65891328 18.0883545 +H 4.67111557 5.70798886 19.01920986 +H 3.98143687 5.16990037 17.38114586 +H 5.74140481 5.82961216 17.51089865 +O -0.28416607 0.8721347 18.05617461 +C -0.06088934 0.11303044 17.18842985 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1033, +label = "O=CO[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08137e-12,'m^2/(molecule*s)'), n=1.59636, Ea=(110.954,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02912, dn = +|- 0.00369787, dEa = +|- 0.0232891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03117549 1.65766856 12.60638817 +Pt 2.87669322 1.64124751 12.61691025 +Pt 5.69991056 1.64532022 12.61049035 +Pt 1.45730941 4.10613556 12.59145462 +Pt 4.28246518 4.08216282 12.61506348 +Pt 7.12036541 4.09282497 12.60276926 +Pt 2.85207308 6.5627008 12.6243 +Pt 5.71933152 6.56578988 12.59172847 +Pt 8.53256164 6.55494035 12.63144851 +Pt 0.09847185 0.01115325 14.91586483 +Pt 2.84151642 -0.01058783 15.05101794 +Pt 5.77826814 0.01481615 15.0230873 +Pt 1.5195999 2.50141003 14.91173713 +Pt 4.32957085 2.52563943 14.99858633 +Pt 7.24128148 2.51186521 14.92880957 +Pt 2.923027 4.94126908 14.93205144 +Pt 5.7351294 4.95893309 14.90167231 +Pt 8.60456799 4.93642689 14.93185372 +O 6.86167817 2.34619832 17.1721136 +O 7.9056784 4.21229203 17.90161677 +C 7.10835264 3.31474185 18.07432316 +H 6.51623415 3.19408012 18.9948109 +O 3.02417919 0.21947471 17.99075558 +C 4.7477012 1.10599491 16.42501832 +C 3.57417779 0.46952485 16.96510299 +H 5.83706942 1.76444067 17.12567897 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1034, +label = "C=C=C=[Pt] + C#[Pt] <=> C$[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37737e-07,'m^2/(molecule*s)'), n=0.625189, Ea=(232.306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02576, dn = +|- 0.00327628, dEa = +|- 0.0206339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00301568 1.5852329 12.66844912 +Pt 2.84824456 1.61266978 12.58133912 +Pt 5.69877434 1.60479913 12.6307166 +Pt 1.40783241 4.08220605 12.61326771 +Pt 4.26356307 4.06589811 12.60721494 +Pt 7.10897042 4.03764332 12.61350101 +Pt 2.87220473 6.52089712 12.64342392 +Pt 5.67384211 6.51931516 12.60414645 +Pt 8.51601863 6.51163034 12.62118734 +Pt 0.04830999 -0.10056716 15.17803053 +Pt 2.89602377 0.02530925 14.95615125 +Pt 5.70236469 -0.07097578 14.95427908 +Pt 1.46080976 2.43518177 14.90101265 +Pt 4.27197314 2.39498797 14.91221075 +Pt 7.12134234 2.28203067 15.11172087 +Pt 2.84195562 4.83229192 14.92899467 +Pt 5.70106697 4.77125557 14.93426915 +Pt 8.56613923 4.86040241 15.07138754 +C 7.0774785 2.61460371 18.201474 +C 7.12005702 3.17201651 16.98223985 +C 7.20622023 4.49374531 16.4971291 +H 7.10510052 3.24212215 19.08713116 +H 7.02859632 1.54263623 18.33613336 +C 5.86195038 6.47351303 16.13910475 +H 6.54636168 5.6953625 16.98163076 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1035, +label = "O=CC#[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.69268e-19,'m^2/(molecule*s)'), n=2.65727, Ea=(149.287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03116, dn = +|- 0.00395315, dEa = +|- 0.0248968 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01285651 1.64531051 12.61989916 +Pt 2.86748561 1.64434806 12.61169272 +Pt 5.6863274 1.64115295 12.62130317 +Pt 1.43576046 4.0959152 12.58146801 +Pt 4.27581661 4.09587463 12.61150711 +Pt 7.10232799 4.07345422 12.64274148 +Pt 2.84575055 6.55220145 12.61346606 +Pt 5.68624642 6.52188789 12.62496736 +Pt 8.54127642 6.55844793 12.64314491 +Pt 0.0779925 -0.01405082 14.95169566 +Pt 2.85566428 0.0039967 14.93899976 +Pt 5.66447991 -0.04337037 15.08337539 +Pt 1.47637716 2.46999542 14.90511639 +Pt 4.20813945 2.42760462 14.97830957 +Pt 7.20876624 2.42418538 15.07314469 +Pt 2.83953364 4.90215659 14.90745604 +Pt 5.69604541 4.99987593 15.05648167 +Pt 8.54723676 4.91657034 14.91865417 +O 5.42278822 3.24078639 18.56416384 +C 5.63971569 2.86646719 17.46231936 +C 5.66352977 3.28723231 16.08053599 +H 6.08563683 1.56552022 17.22650892 +O 8.55656 1.02086647 18.12774994 +C 7.81210682 0.30358589 17.47998991 +C 6.85892964 0.84924652 16.4229772 +H 7.67909752 -0.77352847 17.69040946 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1036, +label = "O=CC[Pt] + [Pt] <=> O=CC=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.60678e-11,'m^2/(molecule*s)'), n=0.679985, Ea=(166.202,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05562, dn = +|- 0.00697345, dEa = +|- 0.0439186 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00730557 1.6255395 12.62546529 +Pt 2.83922478 1.65320699 12.57909923 +Pt 5.67013212 1.64862412 12.59470705 +Pt 1.41297459 4.09695115 12.56864706 +Pt 4.27047766 4.10987791 12.626464 +Pt 7.05946951 4.11208103 12.63316011 +Pt 2.85451705 6.56084841 12.62130348 +Pt 5.65444678 6.54010803 12.65662109 +Pt 8.50309118 6.55026965 12.577688 +Pt -0.01208572 0.07487548 15.06748868 +Pt 2.86799691 0.04842744 14.88090659 +Pt 5.65144555 0.02771816 14.91564412 +Pt 1.43870176 2.50209537 14.91823565 +Pt 4.24579491 2.46736971 14.91777183 +Pt 7.08755569 2.48884058 14.92209625 +Pt 2.80773683 4.90962109 14.88837683 +Pt 5.69130475 4.90469291 15.13313991 +Pt 8.52476359 4.93041953 14.91078344 +O 6.48286238 5.32795084 19.15833005 +C 5.46244577 5.1688713 17.05918217 +C 6.51437996 5.63675474 17.97029305 +H 4.62227847 4.67347092 17.54988254 +H 4.62673953 6.76356519 16.75254276 +H 7.33396405 6.24811717 17.5442039 +H -0.10781307 0.20371701 16.75431338 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1037, +label = "ON[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.85288e-19,'m^2/(molecule*s)'), n=3.04305, Ea=(6.46047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00182, dn = +|- 0.000234605, dEa = +|- 0.00147753 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *2 N u0 p1 c0 {6,D} {8,S} {9,vdW} +8 *3 H u0 p0 c0 {7,S} +9 *1 X u0 p0 c0 {7,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {8,S} +5 *4 N u0 p1 c0 {4,S} {6,S} {7,S} {9,vdW} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0386527 1.57982892 12.56849653 +Pt 2.87487115 1.600237 12.6139391 +Pt 5.68610824 1.58979458 12.61641771 +Pt 1.4577693 4.0417936 12.58191515 +Pt 4.30126278 4.00326139 12.72170552 +Pt 7.09198287 4.04729364 12.62384745 +Pt 2.86712032 6.4801166 12.58826993 +Pt 5.6722276 6.45687541 12.61157238 +Pt 8.52516773 6.4948643 12.57921088 +Pt 0.05355854 -0.07171998 14.93183267 +Pt 2.86298167 -0.10895988 14.85570128 +Pt 5.74510241 -0.10983191 14.90050348 +Pt 1.45595504 2.37022805 14.91215055 +Pt 4.31013209 2.38169328 15.06339589 +Pt 7.18372507 2.35927167 14.88155935 +Pt 2.88472654 4.83628904 14.94641352 +Pt 5.75465609 4.84696138 15.13200589 +Pt 8.58544351 4.81883016 14.88873041 +O 7.10397434 5.2398496 17.72756177 +N 5.91599914 4.69121655 17.18290544 +H 5.22598105 5.34367849 17.57036834 +H 7.80113274 4.61927466 17.43683743 +O 3.71264638 1.49060324 17.78168728 +N 4.54644199 1.83330463 16.94553168 +H 5.53913303 1.79340032 17.26153112 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1038, +label = "CC(C)[Pt] + C=C=C=[Pt] <=> CC(C)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12385e-11,'m^2/(molecule*s)'), n=0.586516, Ea=(181.562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02107, dn = +|- 0.00268638, dEa = +|- 0.0169187 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01098212 1.63258914 12.65431727 +Pt 2.84178001 1.63721961 12.575857 +Pt 5.69098043 1.65137337 12.63823331 +Pt 1.42572111 4.09463984 12.57830452 +Pt 4.25472288 4.09245956 12.59245244 +Pt 7.08610721 4.05993441 12.63623877 +Pt 2.85474641 6.55428074 12.62885138 +Pt 5.64640254 6.55314905 12.62916173 +Pt 8.5002444 6.54439132 12.56912025 +Pt 0.02397738 -0.00789436 15.06904939 +Pt 2.87243071 0.01047429 14.90359267 +Pt 5.65114718 0.00031202 14.90339242 +Pt 1.44947645 2.47568061 14.87824015 +Pt 4.25064627 2.46371471 14.90765357 +Pt 7.09788028 2.48757727 15.19076135 +Pt 2.83780405 4.89871764 14.91588138 +Pt 5.69142905 4.89822228 14.9125157 +Pt 8.51555466 4.93249973 14.89954633 +C 8.20384109 3.25800807 17.9478291 +C 5.93760739 2.11758679 17.98235307 +C 7.23289551 2.34274258 17.22997968 +H 7.84264339 4.29181352 17.88721723 +H 9.20534962 3.22791741 17.5150766 +H 8.2676455 2.97980519 19.0082278 +H 5.34134171 1.30986575 17.55621792 +H 6.14488138 1.89189744 19.03643948 +H 5.33763769 3.03590862 17.94084999 +H 7.80715231 1.21703653 17.25235423 +C 1.22476492 -0.70207441 19.21163238 +C 0.63212008 -0.29353994 18.1020471 +C 0.08864071 0.10129023 17.00782582 +H 2.19847709 -0.31284862 19.49949051 +H 0.77337119 -1.44097073 19.86738972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1039, +label = "C=C=C[Pt] + C#[Pt] <=> C$[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.2693e-14,'m^2/(molecule*s)'), n=1.47505, Ea=(152.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01484, dn = +|- 0.00189766, dEa = +|- 0.0119514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01990759 1.61980101 12.60369989 +Pt 2.84772012 1.64397286 12.64116188 +Pt 5.63230195 1.64556297 12.6278955 +Pt 1.38803797 4.0895441 12.55987317 +Pt 4.23520088 4.08910669 12.63222365 +Pt 7.03939257 4.10216138 12.6032964 +Pt 2.808442 6.56352506 12.61006729 +Pt 5.60921414 6.51564962 12.70066931 +Pt 8.47343226 6.56155253 12.61011132 +Pt 0.00247446 -0.04010605 15.13349777 +Pt 2.75289294 -0.01143665 14.96475174 +Pt 5.5178961 -0.01583188 15.02845415 +Pt 1.38395719 2.46808649 14.88021563 +Pt 4.10720295 2.44080008 15.09472646 +Pt 7.13823401 2.51363109 14.9061621 +Pt 2.73666914 4.91673024 14.84941911 +Pt 5.5855133 4.9173338 15.16191298 +Pt 8.45278544 4.94607969 14.88260141 +C 4.1308388 3.07511979 17.19489392 +C 5.3899693 3.50734411 16.70412577 +C 6.65676182 2.91929205 16.89560319 +H 4.11372198 2.23294448 17.88350329 +H 3.32343665 3.78977385 17.3083409 +H 7.44386866 3.30873513 17.53410425 +C 6.9653419 0.76939503 16.06410357 +H 6.69119204 1.53332308 17.11792941 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1040, +label = "C=CC=[Pt] + OC=[Pt] <=> OC#[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83273e-19,'m^2/(molecule*s)'), n=2.61434, Ea=(112.483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01702, dn = +|- 0.00217497, dEa = +|- 0.0136979 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 *4 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *3 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01146537 1.6473217 12.64545549 +Pt 2.82052952 1.64481433 12.60375112 +Pt 5.67424245 1.64785941 12.62357328 +Pt 1.43052603 4.06073826 12.64380892 +Pt 4.25053349 4.09302563 12.60123259 +Pt 7.07810133 4.07959357 12.62630022 +Pt 2.86866241 6.55000426 12.64432062 +Pt 5.65339627 6.55310953 12.6044613 +Pt 8.51930465 6.52912611 12.5565794 +Pt 0.01247534 0.03037824 15.10366433 +Pt 2.90522367 -0.03419077 14.87274204 +Pt 5.66256504 -0.01164702 14.90768068 +Pt 1.40999594 2.45767088 15.08758744 +Pt 4.20684827 2.46342754 14.91472546 +Pt 6.96048639 2.51452251 15.06408267 +Pt 2.8337457 4.91688281 14.95006827 +Pt 5.64470198 4.94874111 14.92098383 +Pt 8.50873624 4.92035895 14.91469668 +C 6.22518815 1.78916814 17.97652423 +C 5.89544955 2.2588911 19.1970067 +C 7.1260128 2.5027613 17.08624146 +H 5.8209733 0.83988319 17.63426976 +H 5.21328619 1.71930855 19.8426194 +H 6.28133123 3.20363824 19.56422259 +H 7.52003352 3.43931223 17.48937488 +O 1.50751183 0.81727727 17.633749 +C 0.81329668 1.2079178 16.55440989 +H -0.25642873 1.79490976 17.07348445 +H 2.33821421 0.38356182 17.32846025 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1041, +label = "[Pt]C=N + N=[Pt] <=> N#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.01892e-08,'m^2/(molecule*s)'), n=0.729661, Ea=(189.228,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01961, dn = +|- 0.00250201, dEa = +|- 0.0157576 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01216312 1.6358283 12.61073017 +Pt 2.82648107 1.69106278 12.57165679 +Pt 5.66648452 1.62929572 12.57872775 +Pt 1.36231076 4.07833768 12.75298135 +Pt 4.2675507 4.11171339 12.63627089 +Pt 7.07352655 4.09090687 12.61883776 +Pt 2.85566353 6.52968179 12.62361442 +Pt 5.67154801 6.53412026 12.5874393 +Pt 8.5098772 6.5219544 12.60882976 +Pt -0.04650252 -0.04939413 14.98115345 +Pt 2.9574207 0.0693707 14.8099656 +Pt 5.70527107 -0.00578034 14.90049255 +Pt 1.43274762 2.42235779 15.12360101 +Pt 4.29642391 2.4785486 14.921188 +Pt 7.0670649 2.44100267 14.89328978 +Pt 2.83234313 4.86351824 14.98763851 +Pt 5.63627358 4.8960169 15.0392625 +Pt 8.52240636 4.8781289 15.12816621 +N 7.64484882 5.16681613 16.9684812 +C 6.32060476 5.3533151 16.96075668 +H 5.75724295 5.01046083 17.83623589 +H 8.08052488 4.75482895 17.79069906 +N 5.74491584 7.83417535 16.13191335 +H 5.9780757 6.70757629 16.79392294 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1042, +label = "C=CC=[Pt] + O=C=[Pt] <=> C=CC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29282e-14,'m^2/(molecule*s)'), n=1.69298, Ea=(171.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01937, dn = +|- 0.00247206, dEa = +|- 0.015569 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00684253 1.5939345 12.61790324 +Pt 2.83338485 1.59049025 12.55084302 +Pt 5.67752751 1.60844051 12.59716154 +Pt 1.4014024 4.08167661 12.62190913 +Pt 4.26154237 4.07481948 12.59580038 +Pt 7.08847147 4.09914307 12.62413153 +Pt 2.83905848 6.529211 12.63511363 +Pt 5.62794308 6.49628139 12.70110775 +Pt 8.51061535 6.49969874 12.6707517 +Pt 0.03392582 -0.06596501 15.20736169 +Pt 2.82158591 -0.04116414 14.92451208 +Pt 5.67497527 -0.00231083 15.04055047 +Pt 1.47863389 2.36954812 14.85739227 +Pt 4.20078265 2.38553463 14.86157398 +Pt 7.15865893 2.50571803 14.93387869 +Pt 2.89032453 4.83240939 14.90193802 +Pt 5.62386592 4.78839433 15.13627641 +Pt 8.6534458 4.93432142 15.15513601 +C 7.52727965 4.62272363 17.14461679 +C 8.93153733 4.39534763 17.25127788 +C 6.57088898 3.69815042 16.60829138 +H 7.12845964 5.53726356 17.58341379 +H 9.52898718 5.12739951 17.78331338 +H 9.30413292 3.37631555 17.28173833 +H 6.52483434 2.31363447 17.36361061 +O 6.87206267 1.21837208 17.46826817 +C 7.05228103 0.85927808 16.24182973 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1043, +label = "CCC[Pt] + C=C=C=[Pt] <=> CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.71758e-11,'m^2/(molecule*s)'), n=0.652616, Ea=(191.659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02556, dn = +|- 0.00325211, dEa = +|- 0.0204817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00329219 1.6180814 12.63036429 +Pt 2.83463876 1.64715057 12.58112655 +Pt 5.66545802 1.64635476 12.59572743 +Pt 1.418368 4.09436537 12.57076789 +Pt 4.26576802 4.10551982 12.63158362 +Pt 7.0575404 4.11187876 12.63151323 +Pt 2.85065339 6.55853482 12.63140201 +Pt 5.6520601 6.53691724 12.65616744 +Pt 8.50116932 6.55077571 12.58174246 +Pt -0.00419416 0.03957314 15.08545736 +Pt 2.86019254 0.02988447 14.89056055 +Pt 5.65102104 0.02135268 14.92042999 +Pt 1.43535209 2.49187298 14.91119008 +Pt 4.247011 2.46049038 14.92288322 +Pt 7.08312307 2.48396574 14.90830926 +Pt 2.81547424 4.90494054 14.90444906 +Pt 5.68326562 4.91918417 15.13304887 +Pt 8.52423509 4.9217852 14.90092614 +C 6.80911915 5.14051185 17.99189387 +C 6.49573797 5.14142391 19.4946372 +C 5.57387696 5.02179188 17.13146403 +H 7.37782093 6.03380004 17.71220449 +H 7.45783064 4.28777468 17.74626253 +H 5.87228722 5.99471784 19.76982831 +H 7.42156995 5.1990278 20.07267816 +H 5.9711275 4.2280322 19.78707172 +H 4.7913237 4.37048841 17.53746908 +H 4.95084582 6.15491853 17.26033065 +C -0.15195508 1.40332218 19.20697498 +C -0.02178094 0.65875741 18.1230465 +C 0.12498218 -0.01075133 17.03544473 +H 0.64988564 2.06053566 19.53384188 +H -1.05929278 1.39708723 19.80432632 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1044, +label = "NC#[Pt] + N=[Pt] <=> N#[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.54846e-05,'m^2/(molecule*s)'), n=-0.69516, Ea=(214.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03673, dn = +|- 0.00464683, dEa = +|- 0.0292656 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,T} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 *4 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01798715 1.63010872 12.60712588 +Pt 2.86557553 1.61840646 12.60979372 +Pt 5.71445259 1.64279361 12.64713231 +Pt 1.43006621 4.07897392 12.60592988 +Pt 4.26950877 4.07901113 12.59474762 +Pt 7.10298815 4.04769155 12.64436487 +Pt 2.84889214 6.53819462 12.60540418 +Pt 5.69921535 6.52540475 12.60724808 +Pt 8.48194575 6.55304455 12.62926212 +Pt -0.03176504 -0.09114806 14.90803749 +Pt 2.89861384 -0.03071749 15.16161298 +Pt 5.66020799 -0.02315366 14.932094 +Pt 1.48661 2.53517692 14.91385936 +Pt 4.31520613 2.4504815 14.92843494 +Pt 7.12097682 2.43284435 15.19839314 +Pt 2.86697712 4.89152694 14.90921005 +Pt 5.70645758 4.85876805 14.92727626 +Pt 8.52033098 4.93185375 14.92832416 +N 7.13175862 2.69773828 18.08006276 +C 7.72500459 2.15575255 17.04177859 +H 7.49241192 2.5503946 19.01584319 +H 6.31853425 3.30426442 17.99590881 +N 1.29647164 0.88733004 16.06334304 +H 0.5841375 1.3060146 16.91319214 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1045, +label = "C=C=C[Pt] + ON[Pt] <=> ONC=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59504e-19,'m^2/(molecule*s)'), n=1.94734, Ea=(9.79272,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03941, dn = +|- 0.00497972, dEa = +|- 0.0313622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {10,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03479605 1.64342086 12.59102054 +Pt 2.8317503 1.64693996 12.64180995 +Pt 5.62050856 1.65610742 12.63776401 +Pt 1.3827377 4.09039518 12.57531156 +Pt 4.23305281 4.09716558 12.61587859 +Pt 7.050881 4.10151145 12.61131854 +Pt 2.79088475 6.57133543 12.59848308 +Pt 5.64939923 6.49812177 12.63006722 +Pt 8.49616138 6.56947087 12.65550979 +Pt -0.02696812 -0.00105071 14.90632895 +Pt 2.72852349 -0.01401162 14.95477825 +Pt 5.55912581 0.02072809 15.06621112 +Pt 1.32219517 2.45713285 14.91117621 +Pt 4.03124795 2.46526496 15.04844863 +Pt 7.11645007 2.42611616 14.92420383 +Pt 2.7183153 4.97003909 14.8412923 +Pt 5.57349243 4.9283278 15.12691175 +Pt 8.42830372 4.92878409 14.9209656 +C 3.9824455 3.15489288 17.15349679 +C 5.25214043 3.46333236 16.60588259 +C 6.45405725 2.74466947 16.74189952 +H 3.89761412 2.32630733 17.85192281 +H 3.2271808 3.92394942 17.26278018 +H 7.06868655 2.68820859 17.63670228 +O 6.75919453 -0.29110067 17.78857489 +N 5.81570287 0.48476678 17.06822874 +H 4.95602527 0.29567343 17.59256553 +H 7.57367536 -0.22449971 17.23896732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1046, +label = "CC(O)=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09422e-07,'m^2/(molecule*s)'), n=0.381674, Ea=(93.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02044, dn = +|- 0.00260652, dEa = +|- 0.0164158 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *3 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00191151 1.65634005 12.633817 +Pt 2.84482979 1.64469586 12.58598553 +Pt 5.68387829 1.65182759 12.63397046 +Pt 1.44541392 4.10495836 12.62777205 +Pt 4.24118232 4.10313054 12.62514936 +Pt 7.09020181 4.06486024 12.62192282 +Pt 2.84449536 6.54221053 12.60497496 +Pt 5.66965282 6.56275283 12.60925123 +Pt 8.51370439 6.56017461 12.61452449 +Pt 0.07841804 0.00212472 14.959076 +Pt 2.85938499 0.01603741 14.92742704 +Pt 5.64333813 -0.01356704 14.97430925 +Pt 1.43917388 2.45735002 14.9167418 +Pt 4.26588823 2.45242843 14.9107653 +Pt 7.08835596 2.53855851 15.16517834 +Pt 2.85390213 4.83339035 15.10928482 +Pt 5.70815121 4.92271122 14.91515224 +Pt 8.49178884 4.91532218 14.92315719 +O 8.2941374 2.52130483 17.84389347 +C 5.94829854 2.50791925 18.07870456 +C 7.14097728 2.16175866 17.21989261 +H 5.03518153 2.06486402 17.68266505 +H 6.12331109 2.1430719 19.09607025 +H 5.82411623 3.59451365 18.11585353 +H 9.05632048 2.38539926 17.23840706 +O 7.23692721 -2.09736826 18.06487546 +C 7.11880117 -0.31807754 16.31866485 +C 7.17119548 -1.62029462 16.97124483 +H 7.12543071 0.88871906 17.07840899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1047, +label = "[Pt]#CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46554e-13,'m^2/(molecule*s)'), n=1.23504, Ea=(13.6331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0613, dn = +|- 0.00766479, dEa = +|- 0.0482726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,T} +6 *1 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 X u0 p0 c0 {5,T} +10 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *3 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01228063 1.6398852 12.60752982 +Pt 2.84882268 1.64357127 12.60781697 +Pt 5.66157721 1.65171305 12.63586431 +Pt 1.4221942 4.04383449 12.65769513 +Pt 4.24561579 4.08551654 12.6271326 +Pt 7.06123976 4.07577715 12.63708238 +Pt 2.87060791 6.55128822 12.65711662 +Pt 5.66205489 6.51322143 12.60892336 +Pt 8.51993099 6.52173114 12.55629864 +Pt -0.06028859 0.00389944 14.98859871 +Pt 2.86397131 -0.02450462 14.83516437 +Pt 5.60289626 -0.00949859 14.92196865 +Pt 1.37483526 2.49969015 14.9906892 +Pt 4.10420951 2.44547451 15.06938057 +Pt 7.00648857 2.48968414 15.01752529 +Pt 2.75909269 4.94258214 14.93711951 +Pt 5.59369154 5.01821765 15.08041252 +Pt 8.46858091 4.95599652 14.9229417 +C 6.01497002 3.03563801 17.5141506 +C 5.39232808 3.41053296 16.1766588 +C 7.2088349 2.35442525 16.92845331 +H 5.39654211 2.35406514 18.11300632 +H 6.28541905 3.89665803 18.13911028 +O 0.86555788 1.13103566 16.51363564 +H -0.10588673 1.68371574 17.0114557 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1048, +label = "CCC[Pt] + ON[Pt] <=> CCC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.97011e-20,'m^2/(molecule*s)'), n=2.62127, Ea=(67.0477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172283, dEa = +|- 0.0108504 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00755535 1.6268718 12.62443094 +Pt 2.82404773 1.64740429 12.58567509 +Pt 5.65505346 1.65021853 12.59338647 +Pt 1.40115641 4.09350833 12.57005828 +Pt 4.25236904 4.10575437 12.62818042 +Pt 7.04239831 4.122011 12.6385891 +Pt 2.82726624 6.55601249 12.60967025 +Pt 5.63710633 6.53416186 12.67161121 +Pt 8.4830809 6.55033432 12.58047294 +Pt -0.03919586 0.07468322 14.99634093 +Pt 2.84618591 0.04489261 14.90497204 +Pt 5.62616083 0.03390988 14.9116542 +Pt 1.43399861 2.50196135 14.93070446 +Pt 4.23424754 2.47258518 14.92658285 +Pt 7.06776234 2.50146185 14.90935724 +Pt 2.8145237 4.91421403 14.89323904 +Pt 5.71852757 4.91114444 15.16094052 +Pt 8.52675361 4.9302976 14.9124628 +C 6.80835789 5.18664824 18.05156739 +C 6.42601582 5.41885318 19.52490763 +C 5.60244476 4.98833759 17.16512547 +H 7.42758931 6.01346729 17.68943647 +H 7.43226793 4.28098311 17.97792008 +H 5.83599355 6.33078944 19.64186996 +H 7.32752967 5.52326269 20.13266806 +H 5.84725905 4.58113792 19.92170487 +H 4.89867942 4.24943676 17.56729924 +H 4.91504654 6.18269619 17.21152586 +O 0.35442595 0.9689178 17.89518816 +N -0.03623206 -0.1282396 17.08258061 +H -0.96024329 -0.37573455 17.45370946 +H 1.01417237 1.43732957 17.3384967 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1049, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60372e-19,'m^2/(molecule*s)'), n=2.69102, Ea=(67.1957,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01903, dn = +|- 0.0024293, dEa = +|- 0.0152997 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00616571 1.62604195 12.61909185 +Pt 2.83589494 1.6446668 12.57942906 +Pt 5.67160106 1.64588432 12.58794905 +Pt 1.41573995 4.09341904 12.57267628 +Pt 4.26760515 4.10673924 12.61863468 +Pt 7.06104783 4.11621764 12.63975091 +Pt 2.84399569 6.55354931 12.60141382 +Pt 5.65723411 6.52964692 12.65582018 +Pt 8.49894883 6.54491497 12.58276298 +Pt 0.01211439 0.08496052 14.96078342 +Pt 2.87847316 0.03580728 14.89622977 +Pt 5.66910118 0.02938331 14.90849301 +Pt 1.46080509 2.50589232 14.91540831 +Pt 4.26339644 2.46413754 14.90135072 +Pt 7.10022543 2.49424808 14.91361308 +Pt 2.84183404 4.91852394 14.88540367 +Pt 5.72707417 4.88525685 15.14944106 +Pt 8.54876727 4.93474165 14.92665264 +C 5.01847044 3.94539818 18.02013774 +C 5.71285501 4.96777729 17.16531087 +H 5.54502565 2.98075699 17.98921432 +H 3.98049932 3.76974637 17.73208712 +H 5.04060604 4.28035872 19.06668265 +H 6.70315927 5.22882035 17.55344937 +H 4.97939882 6.16288227 17.16539623 +O 0.14915039 -0.14361691 17.11587708 +H -0.74866589 -0.29493483 17.46087818 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1050, +label = "CC(O)=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.86614e-14,'m^2/(molecule*s)'), n=1.77741, Ea=(156.297,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03311, dn = +|- 0.00419702, dEa = +|- 0.0264327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00567371 1.64714737 12.64961947 +Pt 2.83864597 1.64303848 12.58727058 +Pt 5.69379554 1.64706258 12.61964432 +Pt 1.43410981 4.07408639 12.6211115 +Pt 4.25808363 4.09675518 12.58689307 +Pt 7.09003009 4.06756293 12.63795885 +Pt 2.86642249 6.55244298 12.62746725 +Pt 5.66301141 6.54919617 12.60244239 +Pt 8.48706085 6.5560327 12.60528741 +Pt -0.00118511 -0.00444246 15.05972141 +Pt 2.90850153 -0.00352669 14.95067545 +Pt 5.69154796 -0.00612358 14.91086562 +Pt 1.48303947 2.48479744 14.98956226 +Pt 4.27520829 2.48172548 14.88677669 +Pt 7.05400575 2.50962644 15.12178104 +Pt 2.86170855 4.92337706 14.93671191 +Pt 5.67722707 4.92881326 14.91002689 +Pt 8.5380086 4.92816271 14.91060099 +O 5.99492438 1.82473191 17.67512418 +C 8.18752581 2.71372223 17.86702661 +C 7.06747849 2.41042111 17.09785372 +H 8.87321452 3.47946293 17.53132663 +H 8.1372135 2.55825907 18.94580801 +H 9.08970504 1.62732847 17.12692413 +H 6.10094762 1.82116749 18.64486601 +O 1.97158489 -0.78412203 17.95009517 +C 2.19898037 0.28604526 17.39554077 +C 1.30535238 0.90383371 16.33411927 +H 2.97814292 0.98160564 17.76483579 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1051, +label = "CN=[Pt] + O=C[Pt] <=> N#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.51278e-11,'m^2/(molecule*s)'), n=0.698963, Ea=(309.258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09797, dn = +|- 0.0120415, dEa = +|- 0.0758368 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {10,D} +6 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02286092 1.63553434 12.61894099 +Pt 2.85069441 1.64513697 12.63498172 +Pt 5.64714411 1.64722591 12.64100873 +Pt 1.41607475 4.08122186 12.58163059 +Pt 4.24873395 4.06396408 12.63934766 +Pt 7.06733683 4.08044361 12.60448393 +Pt 2.82436269 6.5336917 12.58525047 +Pt 5.64956512 6.51721516 12.61374095 +Pt 8.4894239 6.54022311 12.58006401 +Pt -0.01096477 -0.00642616 14.92870455 +Pt 2.81345403 -0.01115584 14.9010826 +Pt 5.65276913 -0.02159673 14.90193605 +Pt 1.3976161 2.44316297 14.91300051 +Pt 4.12091459 2.37230113 15.23371802 +Pt 7.16529138 2.398062 15.00374609 +Pt 2.8068281 4.90181783 14.90632577 +Pt 5.65527222 5.00548223 14.99617029 +Pt 8.51935744 4.91817211 14.88521007 +N 5.73365614 3.31285368 15.95684511 +C 5.69437904 3.27864435 18.29759048 +H 5.80045737 4.34542217 18.14227174 +H 5.13745719 3.01378992 19.19217199 +H 6.5963159 2.69677942 18.15566801 +O 3.88125976 1.23599972 17.90860224 +C 3.96153676 2.32555963 17.39167817 +H 3.3895639 3.23767066 17.61844027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1052, +label = "O=C=C[Pt] + [Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.08379e-05,'m^2/(molecule*s)'), n=-0.242787, Ea=(83.6637,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01131, dn = +|- 0.00144936, dEa = +|- 0.00912805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} {7,vdW} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {3,vdW} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03015128 1.64106276 12.65158033 +Pt 2.81939571 1.62860286 12.5629915 +Pt 5.67577248 1.63697889 12.60978636 +Pt 1.40934848 4.09294246 12.61872678 +Pt 4.25405569 4.09517901 12.60565173 +Pt 7.08842334 4.08488933 12.62455177 +Pt 2.83121175 6.53404714 12.60139024 +Pt 5.65655582 6.51398198 12.62743802 +Pt 8.49888937 6.52933937 12.6080544 +Pt 0.02962343 -0.02516043 14.93137234 +Pt 2.84623648 0.02720218 14.91279114 +Pt 5.67702516 -0.0067698 14.9250906 +Pt 1.46363573 2.4457825 14.92467006 +Pt 4.21430759 2.43005926 14.88195413 +Pt 7.11685728 2.41698616 15.05941478 +Pt 2.85643275 4.90069505 14.94050238 +Pt 5.67922884 4.90828757 15.01507803 +Pt 8.57784577 4.94723862 15.03544697 +O 8.22342973 5.09948302 17.9215661 +C 6.57022029 3.87762484 16.59424457 +C 7.78900702 4.67137406 16.88577927 +H 5.89004542 3.70770074 17.43147412 +H 7.04301588 2.43061743 16.6897739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1053, +label = "OCO[Pt] + NN[Pt] <=> NN=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37696e-19,'m^2/(molecule*s)'), n=2.43705, Ea=(-35.0446,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01186, dn = +|- 0.00151884, dEa = +|- 0.00956558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02587577 1.66571945 12.62663081 +Pt 2.80822854 1.66385365 12.59130774 +Pt 5.65171918 1.66697639 12.60567424 +Pt 1.41527139 4.07018395 12.67210972 +Pt 4.22880576 4.11800395 12.59989366 +Pt 7.05785198 4.10617375 12.607619 +Pt 2.855144 6.57456638 12.65243778 +Pt 5.63797145 6.57328629 12.59726095 +Pt 8.51180553 6.54282326 12.54771884 +Pt -0.03158597 0.09154913 15.07408889 +Pt 2.8720233 0.01276386 14.83911889 +Pt 5.6242256 0.03910468 14.91122352 +Pt 1.36850839 2.52050817 15.04423926 +Pt 4.1610828 2.51925725 14.90854795 +Pt 6.9168857 2.58352049 14.94916994 +Pt 2.8039481 4.98098566 14.96871018 +Pt 5.59936951 5.00877482 14.92039745 +Pt 8.47341328 4.98402711 14.91531975 +O 6.67047412 1.87876025 19.29224967 +O 7.11828028 2.6044865 17.13852449 +C 6.16671327 1.94627147 17.96898309 +H 6.01258719 0.90671415 17.65835571 +H 5.22513353 2.50515689 17.91040093 +H 6.69721988 2.77761009 19.65170896 +N 1.48195642 0.94677314 17.62392489 +N 0.6757746 1.3646973 16.62942122 +H 0.99691799 0.72561083 18.48899607 +H 2.26608403 0.34975852 17.36487441 +H -0.35964973 1.96707175 17.05169738 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1054, +label = "[Pt]CCC=[Pt] + O=C=C[Pt] <=> [Pt]=CCC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47608e-09,'m^2/(molecule*s)'), n=0.666983, Ea=(161.895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01982, dn = +|- 0.00252859, dEa = +|- 0.015925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00283358 1.61683288 12.6305784 +Pt 2.83448027 1.64049026 12.56535818 +Pt 5.67555268 1.63360713 12.62454317 +Pt 1.38852956 4.10160311 12.6195228 +Pt 4.280618 4.10461899 12.63013716 +Pt 7.08114429 4.09934197 12.60661603 +Pt 2.83493857 6.5436865 12.62138382 +Pt 5.62868617 6.53451571 12.69268635 +Pt 8.49805208 6.54804394 12.63599987 +Pt -0.05822226 -0.04483259 15.18038656 +Pt 2.81439732 0.03622957 14.92028902 +Pt 5.68827781 -0.02342738 15.02184671 +Pt 1.4508876 2.42616303 14.89782412 +Pt 4.23893836 2.42372906 14.90420201 +Pt 7.14065513 2.47641881 14.94644644 +Pt 2.83036672 4.81981813 14.88805907 +Pt 5.66743612 4.88585985 15.11077585 +Pt 8.52134858 4.94977699 15.0821317 +C 6.77815353 1.16257338 17.590614 +C 7.29043949 2.42152597 16.93832371 +C 6.95024674 -0.02427731 16.64485708 +H 7.31079849 0.97382364 18.53380606 +H 5.71020305 1.22967628 17.84001999 +H 8.24467536 2.77427576 17.33408927 +H 6.58938176 3.52187484 17.19512281 +H 6.91287959 -0.96928342 17.19354795 +O 8.49879717 5.61905743 17.92064468 +C 6.40146755 4.84391997 16.96833348 +C 7.849365 5.24342964 16.96950096 +H 5.80527074 5.17721251 17.82418815 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1055, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> [Pt]=CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95149e-10,'m^2/(molecule*s)'), n=1.45416, Ea=(104.388,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03375, dn = +|- 0.00427605, dEa = +|- 0.0269305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *4 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {11,D} +6 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,D} +12 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06511151 1.59687882 12.61544748 +Pt 2.80630789 1.61691739 12.56378685 +Pt 5.67310847 1.61805603 12.63555036 +Pt 1.44082058 4.10075328 12.59458289 +Pt 4.2545106 4.09028884 12.63143562 +Pt 7.08220594 4.06561437 12.61481226 +Pt 2.87733284 6.49416638 12.75646207 +Pt 5.64504925 6.52862419 12.65725301 +Pt 8.49320158 6.5583283 12.60778117 +Pt -0.07696674 -0.00610091 15.21954255 +Pt 2.93355152 -0.0652598 15.0059076 +Pt 5.71015413 -0.04849968 14.97659084 +Pt 1.2769229 2.51327031 14.79493514 +Pt 4.20390937 2.3605165 14.87011686 +Pt 6.93517708 2.48309802 15.2258107 +Pt 2.95304216 4.80260669 15.32121816 +Pt 5.78755845 4.95041268 14.99304449 +Pt 8.59874241 4.94176051 14.85334915 +C 4.88908496 3.57256429 17.44126095 +C 6.17124591 3.81533873 16.64151812 +C 3.70070135 3.35293615 16.52973956 +H 5.01475772 2.69749335 18.09823658 +H 4.725709 4.43929535 18.10032691 +H 7.0042973 4.13877777 17.27278128 +O 1.8951429 1.43407598 17.32306265 +N 1.56972434 0.98577356 16.1073432 +H 2.61182482 2.28714049 17.12390536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1056, +label = "CO[Pt] + ON=[Pt] <=> ON[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04294e-15,'m^2/(molecule*s)'), n=2.43271, Ea=(106.547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01668, dn = +|- 0.00213166, dEa = +|- 0.0134251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01506004 1.61966049 12.69840588 +Pt 2.83672329 1.63260667 12.57965004 +Pt 5.68457489 1.6382373 12.61645209 +Pt 1.42701767 4.08008836 12.57787618 +Pt 4.26003253 4.08543021 12.58471984 +Pt 7.09701719 4.06733405 12.60254441 +Pt 2.8584278 6.54239193 12.62824939 +Pt 5.64492523 6.56163164 12.64077245 +Pt 8.49960294 6.53560284 12.5659003 +Pt 0.07167243 -0.01989763 15.12996923 +Pt 2.89880274 -0.00304259 14.90882697 +Pt 5.67233615 -0.02332691 14.88959983 +Pt 1.47036115 2.46324845 14.9138134 +Pt 4.25492126 2.44946047 14.89960822 +Pt 7.09268607 2.46362537 15.0400906 +Pt 2.85225013 4.88108188 14.90855898 +Pt 5.70678102 4.89211041 14.88561385 +Pt 8.5415651 4.91445777 14.9031105 +O 7.07031691 2.64245921 17.13437121 +C 6.7403591 1.5630847 17.84654614 +H 6.92843963 1.71050412 18.92042794 +H 5.76466002 1.09790022 17.62500024 +H 7.48918179 0.62615088 17.55906694 +O 1.14902324 0.2238183 17.6933874 +N -0.00752884 -0.25148578 17.08238441 +H 1.12298835 -0.15423989 18.59422855 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1057, +label = "CCC=[Pt] + vacantX <=> [Pt] + CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.17402e-13,'m^2/(molecule*s)'), n=1.56251, Ea=(22.3841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04028, dn = +|- 0.00508818, dEa = +|- 0.0320452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {2,S} {10,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {3,T} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03405282 1.61909514 12.62093303 +Pt 2.84003036 1.63055173 12.6591915 +Pt 5.64744564 1.61905103 12.61418179 +Pt 1.39500297 4.06190222 12.59216404 +Pt 4.23207649 4.06891354 12.61214789 +Pt 7.05472753 4.06398141 12.61638128 +Pt 2.81239974 6.52008633 12.59069911 +Pt 5.63948223 6.50408687 12.62136901 +Pt 8.46898604 6.52142087 12.5929138 +Pt -0.05462695 -0.0479896 14.94022048 +Pt 2.75787446 -0.07711865 14.94137192 +Pt 5.61242631 -0.08051606 14.91315826 +Pt 1.32479188 2.40295856 14.93962945 +Pt 4.11181206 2.35993675 15.01477404 +Pt 7.04042614 2.38309508 15.04008368 +Pt 2.74963993 4.87757435 14.91114768 +Pt 5.60089812 4.88155182 15.03571967 +Pt 8.46577596 4.87192756 14.91758788 +C 6.05513961 3.45800879 17.74492521 +C 5.04186614 4.29814229 18.53702135 +C 5.70075558 3.27764742 16.27284777 +H 7.04302287 3.92808889 17.78043066 +H 6.15511699 2.46253447 18.19572929 +H 4.03608273 3.87422614 18.46964247 +H 5.00645654 5.32178505 18.15934935 +H 5.33109122 4.32157897 19.58956245 +H 4.51232492 2.59990128 16.59744849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1058, +label = "NC=[Pt] + O=[Pt] <=> NC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.39676e-13,'m^2/(molecule*s)'), n=1.64583, Ea=(100.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02109, dn = +|- 0.00268875, dEa = +|- 0.0169337 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02202856 1.62213209 12.64596562 +Pt 2.82971059 1.62346034 12.58554014 +Pt 5.68184261 1.61999577 12.64210278 +Pt 1.40403848 4.06182079 12.57706991 +Pt 4.25777033 4.06210099 12.57634404 +Pt 7.07784828 4.07510277 12.59371093 +Pt 2.83168613 6.51886971 12.59012104 +Pt 5.63679852 6.56030661 12.64344023 +Pt 8.51802472 6.5576063 12.64466767 +Pt 0.02085301 -0.11492224 14.99699213 +Pt 2.82965859 -0.04810111 14.95034413 +Pt 5.63702045 -0.12373793 14.99150733 +Pt 1.42563678 2.38377396 14.91947824 +Pt 4.22690571 2.38151961 14.91445122 +Pt 7.06967436 2.55241207 15.03282591 +Pt 2.82909639 4.76130924 14.86238185 +Pt 5.65054853 4.87682993 14.91377522 +Pt 8.499742 4.87066919 14.91897649 +N 7.0001556 3.24885882 17.88524467 +C 7.0287028 2.33472943 16.95180618 +H 6.9871102 2.98123375 18.86261444 +H 6.99131283 4.24659701 17.67808583 +H 7.05317701 0.93812655 16.97545051 +O 7.0734024 -0.14924798 16.52708769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1059, +label = "[Pt]#CCC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.29747e-14,'m^2/(molecule*s)'), n=1.80991, Ea=(58.4038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03797, dn = +|- 0.00480152, dEa = +|- 0.0302399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01625336 1.61297151 12.64225967 +Pt 2.85642201 1.62964088 12.61414381 +Pt 5.67886226 1.63315581 12.67663416 +Pt 1.39801992 4.06310848 12.56466512 +Pt 4.26045322 4.06974523 12.60055876 +Pt 7.06707669 4.08095928 12.62300308 +Pt 2.83104355 6.5419692 12.61809178 +Pt 5.65091328 6.53006473 12.6503993 +Pt 8.52876846 6.56655454 12.63850326 +Pt -0.03265452 -0.09410991 15.11215972 +Pt 2.81529062 -0.0336129 14.94008189 +Pt 5.69942383 -0.05756508 15.14852283 +Pt 1.42709281 2.39001904 14.89614922 +Pt 4.18206834 2.36329527 15.06774018 +Pt 7.14496236 2.49013989 15.07088034 +Pt 2.79292672 4.80347468 14.84072852 +Pt 5.64048907 4.96044052 15.05580383 +Pt 8.52215877 4.92305579 14.89352306 +C 6.00233443 3.03807359 17.53792192 +C 5.47206225 3.35075878 16.16102841 +C 7.27225941 2.3661534 17.05276748 +H 5.35354457 2.3873861 18.13607069 +H 6.24448024 3.93710405 18.11942311 +N 6.85006825 -1.00161232 17.71896662 +C 7.0094382 -0.12261776 16.69764093 +H 7.38061383 -0.88562448 18.57256029 +H 6.43984513 -1.91270527 17.55053536 +H 7.3526701 0.9790013 17.19442038 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1060, +label = "[Pt]N=C + vacantX <=> C#N + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.00834e-11,'m^2/(molecule*s)'), n=1.86678, Ea=(73.8687,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03551, dn = +|- 0.00449589, dEa = +|- 0.028315 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 N u0 p1 c0 {2,D} {6,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 N u0 p1 c0 {4,T} +4 *4 C u0 p0 c0 {3,T} {5,S} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01480133 1.63862519 12.62094951 +Pt 2.85867859 1.63813796 12.58442545 +Pt 5.69905441 1.63676071 12.62511594 +Pt 1.4318551 4.09345299 12.58435237 +Pt 4.27166485 4.0877405 12.5898111 +Pt 7.09305027 4.06770868 12.63774947 +Pt 2.8612393 6.54734675 12.59977909 +Pt 5.66095982 6.5575861 12.62469508 +Pt 8.51468364 6.54972172 12.59831549 +Pt 0.05074132 -0.02217395 15.03897387 +Pt 2.87074342 0.00558072 14.92751809 +Pt 5.68077192 -0.05321479 14.95512662 +Pt 1.49142296 2.45989224 14.89032705 +Pt 4.2884134 2.44911359 14.91366952 +Pt 7.11983294 2.50842473 15.0478842 +Pt 2.87702383 4.87609793 14.90196737 +Pt 5.69236337 4.92463805 14.93093764 +Pt 8.53612629 4.92169314 14.91744391 +N 7.5379636 1.90189525 16.90320691 +C 7.63406917 0.61780659 16.9456353 +H 6.54710242 0.04619877 16.54332402 +H 8.0113259 0.08784796 17.82547269 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1061, +label = "CC#[Pt] + O=[Pt] <=> O[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.46498e-08,'m^2/(molecule*s)'), n=0.830385, Ea=(153.503,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04327, dn = +|- 0.00545756, dEa = +|- 0.0343715 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 O u0 p2 c0 {8,D} +8 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00380601 1.61013463 12.59648718 +Pt 2.83395961 1.61001164 12.59646686 +Pt 5.66197068 1.60949607 12.6223328 +Pt 1.41515757 4.06132144 12.58559211 +Pt 4.25468227 4.07090727 12.60869374 +Pt 7.06933843 4.07089239 12.6085845 +Pt 2.80909449 6.52936706 12.63890516 +Pt 5.66192438 6.48797679 12.60818699 +Pt 8.51483826 6.52934186 12.63895693 +Pt 0.02918548 -0.0525468 14.91182591 +Pt 2.79964719 -0.05251811 14.91188336 +Pt 5.66137501 -0.04560877 15.05494661 +Pt 1.41444836 2.4074731 14.91381879 +Pt 4.18652975 2.42904572 14.96517284 +Pt 7.13607831 2.42898176 14.96527955 +Pt 2.80856916 4.86448073 14.90792321 +Pt 5.66130145 4.87503306 15.11479447 +Pt 8.5141034 4.86449774 14.90782675 +C 5.66083007 2.7202219 17.55285356 +C 5.66118562 3.11411326 16.17879878 +H 4.74851143 2.94860306 18.10877489 +H 6.5722139 2.9489265 18.10959721 +H 5.66099444 1.43392358 17.37712553 +O 5.66106036 0.16228516 16.96367363 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1062, +label = "CC(O)=[Pt] + CN=[Pt] <=> CN[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.239325,'m^2/(molecule*s)'), n=-2.14286, Ea=(87.7412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06184, dn = +|- 0.00773126, dEa = +|- 0.0486913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02795099 1.60048791 12.68359611 +Pt 2.83191949 1.61252211 12.58750246 +Pt 5.6913856 1.60370526 12.68912388 +Pt 1.41647952 4.04402455 12.57407842 +Pt 4.24916833 4.04301626 12.57201182 +Pt 7.07908347 4.02797765 12.58254273 +Pt 2.82952277 6.52312627 12.59472172 +Pt 5.64749608 6.54285619 12.61844388 +Pt 8.50872105 6.54557173 12.62009174 +Pt 0.04472028 -0.12378434 15.07313321 +Pt 2.82750984 -0.05704438 14.93873725 +Pt 5.6128621 -0.09987964 15.08493624 +Pt 1.42633116 2.37278005 14.91702963 +Pt 4.23113962 2.37674536 14.9231033 +Pt 7.07529703 2.46077444 15.17418352 +Pt 2.83481333 4.80072473 14.85176724 +Pt 5.67587392 4.85301899 14.85592462 +Pt 8.48322161 4.86016039 14.85110202 +O 7.21008727 1.50842259 17.84581892 +C 7.07152786 3.81821376 17.95227879 +C 7.12514126 2.57256809 17.11235668 +H 6.95004047 4.71834065 17.35896872 +H 6.24471796 3.71659619 18.66437949 +H 7.99851392 3.87818935 18.53441571 +H 7.21231043 0.66988224 17.23690892 +N 11.29479671 6.67620204 16.41580386 +C 11.21365904 5.8239686 17.62814087 +H 12.21017479 5.44377332 17.8680354 +H 10.85500114 6.43035741 18.47003208 +H 10.53250649 4.98020818 17.49851055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1063, +label = "[Pt]C=N + N=[Pt] <=> N=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67901e-06,'m^2/(molecule*s)'), n=0.547631, Ea=(194.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02817, dn = +|- 0.00357873, dEa = +|- 0.0225387 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,D} {7,S} +6 *3 C u0 p0 c0 {5,D} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01808994 1.63955176 12.57083536 +Pt 2.86535237 1.65641203 12.62602654 +Pt 5.66179146 1.65151397 12.62773145 +Pt 1.43089377 4.09559224 12.58348918 +Pt 4.28096639 4.07981244 12.67089573 +Pt 7.08072502 4.10436076 12.61998273 +Pt 2.84938008 6.54507108 12.57877538 +Pt 5.67231058 6.52215443 12.61947028 +Pt 8.50638363 6.54829366 12.58838145 +Pt 0.0239593 0.04186552 14.91735201 +Pt 2.85308243 0.02365246 14.90130526 +Pt 5.7081557 0.00719857 14.90218066 +Pt 1.41629895 2.48048905 14.9096237 +Pt 4.2478194 2.50487688 15.06518911 +Pt 7.13671611 2.47165309 14.88941512 +Pt 2.85058401 4.95468079 14.90687926 +Pt 5.73229722 4.97578569 15.11886799 +Pt 8.54352256 4.93132772 14.91281354 +N 6.15729474 5.55954134 18.0601403 +C 5.7378377 4.84308515 17.14859616 +H 5.19515507 3.81834535 17.33249254 +H 6.6486788 6.43610639 17.8879825 +N 4.37526114 2.47747787 16.97877418 +H 3.43213683 2.62975773 17.38103347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1064, +label = "C=C(O)[Pt] + [Pt]C#N <=> OC(=C)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56601e-13,'m^2/(molecule*s)'), n=0.97166, Ea=(22.1363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03737, dn = +|- 0.00472699, dEa = +|- 0.0297705 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {9,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0301118 1.66581778 12.62569141 +Pt 2.85779104 1.6616889 12.58898326 +Pt 5.70449188 1.65931549 12.61113555 +Pt 1.46253226 4.08881931 12.63535151 +Pt 4.28393683 4.12318396 12.58595783 +Pt 7.1240587 4.08999829 12.64358959 +Pt 2.87225925 6.58214356 12.6417008 +Pt 5.68937489 6.56481182 12.59024387 +Pt 8.5702304 6.56771477 12.61715252 +Pt 0.10258438 0.02014965 14.98888957 +Pt 2.92727297 0.02560055 14.87761943 +Pt 5.7000856 0.05861407 15.08095288 +Pt 1.52433625 2.59305123 14.97312277 +Pt 4.30014927 2.52974827 14.87839821 +Pt 7.09152314 2.52721771 15.05993661 +Pt 2.91227913 4.98242235 14.93200278 +Pt 5.73826744 4.95913208 14.93097792 +Pt 8.55701814 4.98025122 14.9527999 +O 6.94503316 2.64697803 17.99709843 +C 6.11248229 0.61191277 17.05824475 +C 6.96520604 1.8281495 16.94399771 +H 6.60947313 -0.2316507 17.53531672 +H 5.1791214 0.86286519 17.56785321 +H 7.43383625 3.46567871 17.79402937 +N 9.78668031 1.82226979 17.0832878 +C 8.87480476 1.12768878 16.67525561 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1065, +label = "[Pt]=CCC=[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.29298e-12,'m^2/(molecule*s)'), n=0.743781, Ea=(147.238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03068, dn = +|- 0.00389321, dEa = +|- 0.0245193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *4 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00783541 1.62787303 12.64110706 +Pt 2.80086443 1.65825022 12.65081392 +Pt 5.6838975 1.66371161 12.62362214 +Pt 1.43596548 4.08632501 12.66691388 +Pt 4.21757288 4.09462988 12.63684305 +Pt 7.07029387 4.07388831 12.5958145 +Pt 2.81583638 6.51217484 12.61725216 +Pt 5.63239114 6.54966083 12.62758999 +Pt 8.47197114 6.56042025 12.54905889 +Pt -0.03891641 -0.05997953 14.98023128 +Pt 2.8222344 -0.01330771 14.92886217 +Pt 5.60158352 -0.00375099 14.85690236 +Pt 1.37106156 2.39547983 15.10018345 +Pt 4.26541949 2.40704988 14.9291675 +Pt 7.0924052 2.48374479 15.13691425 +Pt 2.79878561 4.7982533 15.13985529 +Pt 5.6807895 4.88467101 14.91683751 +Pt 8.45354216 4.96093653 14.86078119 +C 8.56125649 1.30109688 17.61338909 +C 8.53482386 2.50057296 16.65535624 +C 7.86828095 0.15337875 16.91520822 +H 9.59960179 1.04258946 17.85452632 +H 8.05569807 1.56728803 18.55413101 +H 8.53304016 3.45765435 17.18396241 +H 6.77374562 0.22546657 17.02976062 +N 3.1491246 4.06921738 18.0023795 +C 3.16011042 4.92427732 17.00585919 +H 3.42489288 4.34861611 18.9354575 +H 2.96084697 3.08234695 17.8379302 +H 3.61982858 6.23953721 17.27886647 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1066, +label = "[Pt]C=CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60029e-14,'m^2/(molecule*s)'), n=1.41442, Ea=(85.2463,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01125, dn = +|- 0.00144104, dEa = +|- 0.00907565 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02069796 1.66970328 12.63347012 +Pt 2.83053377 1.63387574 12.59617035 +Pt 5.68053701 1.67691222 12.63197004 +Pt 1.42505231 4.10624853 12.60951657 +Pt 4.27836709 4.0965557 12.61285277 +Pt 7.09765111 4.11276581 12.67007362 +Pt 2.84063001 6.582397 12.60342752 +Pt 5.67327046 6.5312257 12.65843498 +Pt 8.50546856 6.5503766 12.59299742 +Pt 0.03906361 0.04144754 14.93985611 +Pt 2.81837491 -0.03654454 14.97616168 +Pt 5.74109781 0.06667142 14.93671918 +Pt 1.43725117 2.45650612 14.90829387 +Pt 4.19098389 2.54903638 14.93995728 +Pt 7.17614489 2.55389794 15.1400018 +Pt 2.91821877 4.98807503 14.89584364 +Pt 5.72793141 4.90768606 15.18113092 +Pt 8.64683573 4.91153063 15.02960491 +C 5.46897063 2.93596484 17.53531924 +C 6.40341676 3.70656562 16.75586821 +C 4.5021417 2.29593133 16.82925831 +H 5.62456677 2.80257267 18.60388247 +H 7.18707911 4.1547435 17.35498223 +O 4.77650127 -2.03159918 17.96553743 +C 4.28286919 -0.18983767 16.38287477 +C 4.54601511 -1.50577674 16.91264523 +H 4.2253171 0.89113946 17.06121104 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1067, +label = "[Pt]=CCC=[Pt] + [Pt]N=C <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03167e-09,'m^2/(molecule*s)'), n=1.41659, Ea=(97.1064,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00964, dn = +|- 0.00123645, dEa = +|- 0.00778712 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00805761 1.62009056 12.63774936 +Pt 2.85035686 1.63341684 12.58648944 +Pt 5.69863714 1.62092508 12.65096337 +Pt 1.41913221 4.07035891 12.56620395 +Pt 4.28991625 4.07148919 12.62246159 +Pt 7.0758416 4.08677303 12.62291311 +Pt 2.84965679 6.5322688 12.6142451 +Pt 5.65703906 6.5265287 12.67623016 +Pt 8.52377738 6.55456679 12.61858419 +Pt -0.02946058 -0.02436561 15.10051992 +Pt 2.87689109 0.00594799 14.92746019 +Pt 5.69115465 -0.12293043 15.0819118 +Pt 1.46184754 2.40611767 14.9286737 +Pt 4.27055391 2.38325126 14.95763798 +Pt 7.12704145 2.46581423 14.99929493 +Pt 2.84195028 4.78062868 14.85277185 +Pt 5.67363852 4.98520148 15.06462755 +Pt 8.53940731 4.88368037 14.89092459 +C 6.94364831 1.02779484 17.55254292 +C 6.69120385 2.30017178 16.83303663 +C 7.07310746 -0.15968906 16.61385309 +H 7.86926003 1.17585237 18.14063623 +H 6.149557 0.84510609 18.29518732 +H 6.16786704 3.60650348 17.2328315 +H 7.10933564 -1.11622119 17.14337987 +N 5.82960071 4.75452475 17.08068579 +C 5.83778733 5.58744326 18.04325661 +H 5.66585644 6.65127858 17.89070046 +H 6.03533158 5.22997968 19.0562843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1068, +label = "O=C=C=[Pt] + vacantX <=> O=C=[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.14408e-05,'m^2/(molecule*s)'), n=-0.559156, Ea=(108.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05496, dn = +|- 0.00689295, dEa = +|- 0.0434116 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,D} {5,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 *3 X u0 p0 c0 {3,D} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {3,D} {5,D} +5 *4 X u0 p0 c0 {4,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0191883 1.64227317 12.59452693 +Pt 2.83633274 1.64005192 12.59249975 +Pt 5.67553072 1.66032043 12.59970218 +Pt 1.4289189 4.10201361 12.59738938 +Pt 4.25664447 4.12451894 12.60839917 +Pt 7.09598952 4.12283407 12.61384339 +Pt 2.81803243 6.58285955 12.64085658 +Pt 5.67897066 6.51194007 12.6244562 +Pt 8.53676298 6.5820485 12.64377988 +Pt 0.07632131 -0.01170056 14.92652285 +Pt 2.81834849 -0.00877161 14.93262284 +Pt 5.69405948 0.14272464 15.16818821 +Pt 1.44399598 2.49702867 14.93536211 +Pt 4.11580193 2.49289589 14.89938894 +Pt 7.26215138 2.49689515 14.91325421 +Pt 2.81021192 5.00432196 14.92795902 +Pt 5.69278902 4.9162423 15.16941236 +Pt 8.57589334 5.00664802 14.93224185 +O 5.88393565 1.26764116 17.92555736 +C 5.79795776 1.36829895 16.75585359 +C 5.67484108 3.05221957 15.92166732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1069, +label = "CC(C)[Pt] + CCO[Pt] <=> CC(C)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.82644e-17,'m^2/(molecule*s)'), n=1.67572, Ea=(54.8683,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.00356885, dEa = +|- 0.0224765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00937976 1.64034224 12.67214136 +Pt 2.8477156 1.64047183 12.57626146 +Pt 5.6970246 1.64937818 12.62729496 +Pt 1.43297962 4.09362274 12.57897081 +Pt 4.26597327 4.0938055 12.58732533 +Pt 7.10071983 4.05552074 12.64395277 +Pt 2.86018435 6.55064712 12.61472828 +Pt 5.65914537 6.55296997 12.62095183 +Pt 8.50767836 6.53927063 12.56755461 +Pt 0.07547218 0.00056859 15.00613915 +Pt 2.90534589 0.02251606 14.89580306 +Pt 5.69083457 0.01400414 14.89221939 +Pt 1.47162611 2.488098 14.89318264 +Pt 4.27372432 2.47165821 14.90261131 +Pt 7.09952732 2.52480226 15.23459099 +Pt 2.86642789 4.90778628 14.91063728 +Pt 5.71373644 4.90888229 14.91321438 +Pt 8.54747387 4.94467999 14.91125449 +C 7.89268535 3.46796807 18.02324066 +C 5.79842606 2.07772312 17.97080716 +C 7.1006283 2.41606339 17.27793198 +H 7.99145604 3.17701678 19.07860061 +H 7.35597769 4.42855039 18.01224699 +H 8.88982742 3.63402045 17.61497646 +H 5.31390187 1.1917807 17.55852925 +H 5.98220063 1.907491 19.04060752 +H 5.09250081 2.91970734 17.89547796 +H 7.83785259 1.2389998 17.22702376 +O -0.07784973 0.17221276 17.17458901 +C 1.12133174 0.15005346 17.98856355 +C 0.77830853 -0.0602647 19.45653043 +H 1.73658501 -0.67295605 17.61340046 +H 1.6865648 1.07942638 17.83513072 +H 0.18191096 0.76527557 19.8513542 +H 0.22235886 -0.9897601 19.59480691 +H 1.70250521 -0.11625687 20.0395247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1070, +label = "CC(O)=[Pt] + C#[Pt] <=> C=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00228785,'m^2/(molecule*s)'), n=-1.26821, Ea=(139.692,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06483, dn = +|- 0.00809289, dEa = +|- 0.0509688 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {6,S} {10,S} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00151032 1.59077705 12.58111619 +Pt 2.8299969 1.58958083 12.60258241 +Pt 5.65948062 1.58713939 12.62162367 +Pt 1.4111899 4.05146786 12.58119835 +Pt 4.27044666 4.01412878 12.69948266 +Pt 7.05835332 4.06011 12.62980996 +Pt 2.81268158 6.50686283 12.61240315 +Pt 5.66059929 6.47574877 12.6455852 +Pt 8.4888071 6.50549112 12.6208702 +Pt -0.00571277 -0.06281631 14.91654595 +Pt 2.77401259 -0.07060833 15.00139215 +Pt 5.70753843 -0.07308146 15.06168423 +Pt 1.37907556 2.40813857 14.90616695 +Pt 4.23056689 2.46747049 15.02311061 +Pt 7.11724563 2.39046006 14.90528949 +Pt 2.80504087 4.87494726 14.90604703 +Pt 5.68842976 4.85262377 15.19030413 +Pt 8.50842266 4.81629112 14.91434941 +O 7.08076452 4.86859927 17.67712813 +C 4.73484867 4.55812941 18.00418819 +C 5.79466768 4.74922187 17.19489773 +H 3.73496724 4.44651835 17.61021013 +H 4.85548962 4.56759279 19.08889352 +H 4.10998559 2.05826157 16.61603121 +H 7.11546575 4.50748191 18.57699949 +C 4.21725863 0.6616181 16.18887654 +H 4.21440431 0.38296655 17.24619222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1071, +label = "O=C=C[Pt] + OC=[Pt] <=> OC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77864e-12,'m^2/(molecule*s)'), n=1.65095, Ea=(161.528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02427, dn = +|- 0.00308994, dEa = +|- 0.0194603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02448427 1.62115077 12.63430481 +Pt 2.82927096 1.62208859 12.57008286 +Pt 5.66860695 1.63743121 12.62084787 +Pt 1.3849289 4.10211653 12.60901702 +Pt 4.23077858 4.08422189 12.59046982 +Pt 7.06404805 4.09744416 12.61582523 +Pt 2.83884961 6.54707817 12.64214389 +Pt 5.61845659 6.56120106 12.64446773 +Pt 8.47405438 6.50906037 12.62255519 +Pt -0.03843051 -0.01869309 15.18638774 +Pt 2.82372967 -0.01457326 14.92741153 +Pt 5.60174634 -0.0243806 14.91208706 +Pt 1.44801436 2.43893848 14.8494002 +Pt 4.21411154 2.44074001 14.91080941 +Pt 7.01534082 2.49377862 14.98578989 +Pt 2.81374693 4.88868515 14.93045229 +Pt 5.62196691 4.91120114 14.9071074 +Pt 8.49145527 4.87021978 15.15049183 +O 9.10511654 4.44831917 17.9403281 +C 7.48127331 2.89883175 16.93690197 +C 8.42442399 4.01205138 17.04376028 +H 6.61711783 3.00272507 17.60164587 +O 7.53996545 -0.36467713 17.92974339 +C 8.17888865 0.35103867 17.05643442 +H 8.08820556 1.68059946 17.2859133 +H 7.20383953 -1.22121093 17.57005452 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1072, +label = "CN[Pt] + CO[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33506e-11,'m^2/(molecule*s)'), n=0.522, Ea=(50.1495,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01186, dn = +|- 0.0015184, dEa = +|- 0.00956287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *6 X u0 p0 c0 {1,S} +8 *1 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} {13,vdW} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {6,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02161577 1.64403485 12.68495863 +Pt 2.82295225 1.66685562 12.5742623 +Pt 5.67469408 1.67674517 12.63108936 +Pt 1.40649376 4.11859662 12.5807333 +Pt 4.23790064 4.12092819 12.57979292 +Pt 7.08066049 4.08688878 12.62554843 +Pt 2.8396983 6.58116555 12.62661466 +Pt 5.64983455 6.58401527 12.59214739 +Pt 8.49014211 6.56995451 12.56869914 +Pt -0.02288108 0.10135675 15.05742359 +Pt 2.83692344 0.08927913 14.89714305 +Pt 5.62598481 0.07454635 14.90948624 +Pt 1.42709732 2.5524401 14.9065049 +Pt 4.20564268 2.53326985 14.90040532 +Pt 7.04185573 2.61389023 15.0662128 +Pt 2.80546557 4.96994895 14.90729991 +Pt 5.63863466 5.00572534 14.86431938 +Pt 8.50082992 5.02597557 14.9163515 +N 7.17738804 2.63485846 17.11581288 +C 6.10244025 3.18543277 17.96269231 +H 6.39174043 3.09468082 19.01571527 +H 5.93161423 4.24373971 17.73738929 +H 5.17757502 2.63616639 17.78770421 +H 8.05358255 3.11028716 17.34553191 +O 12.99687732 7.11475137 17.10248233 +C 12.07787092 7.54089572 17.98610578 +H 12.50243343 7.63915516 18.99430773 +H 11.10956101 7.01130803 17.95972345 +H 11.73556122 8.68633515 17.66589847 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1073, +label = "O=C=C[Pt] + O=[Pt] <=> O=C=C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70927e-07,'m^2/(molecule*s)'), n=0.591754, Ea=(135.48,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02368, dn = +|- 0.00301561, dEa = +|- 0.0189922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02594851 1.65030333 12.6340779 +Pt 2.84765333 1.58226666 12.69169659 +Pt 5.66256303 1.64957723 12.63715861 +Pt 1.39015834 4.07427823 12.63984232 +Pt 4.21042228 4.04397255 12.5692952 +Pt 7.08527314 4.09052758 12.60470519 +Pt 2.83860909 6.53590078 12.58175434 +Pt 5.66351084 6.55195654 12.5944063 +Pt 8.50247266 6.54349371 12.60063792 +Pt 0.02128241 0.02925467 14.92338273 +Pt 2.85922089 -0.03091745 15.07758871 +Pt 5.75326125 0.03678751 14.89925979 +Pt 1.4647601 2.41616905 14.96643123 +Pt 4.21328279 2.39992275 15.10976163 +Pt 7.16888579 2.50672791 15.06488668 +Pt 2.84575038 4.91745827 14.91815985 +Pt 5.52416218 4.89833767 14.81303745 +Pt 8.66592219 4.91208962 14.92672484 +O 4.58089281 2.67174514 18.02792134 +C 6.13536743 3.69935319 16.3791896 +C 5.03891336 2.97151826 16.96980686 +H 6.86324805 4.78100744 16.74133223 +O 7.64920807 5.7783848 16.48054083 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1074, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12772e-07,'m^2/(molecule*s)'), n=0.784063, Ea=(143.196,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04923, dn = +|- 0.00619095, dEa = +|- 0.0389904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02133894 1.65863325 12.64066726 +Pt 2.78930782 1.6067348 12.55081439 +Pt 5.70745389 1.63028361 12.58010989 +Pt 1.46016782 4.12059925 12.60857928 +Pt 4.26652117 4.22352856 12.53104456 +Pt 7.08924873 4.11058308 12.64657298 +Pt 2.82850923 6.56397128 12.77176097 +Pt 5.72143255 6.54552434 12.78130264 +Pt 8.51403691 6.56638019 12.61594669 +Pt 0.09471142 0.08406547 15.01046411 +Pt 2.95607074 0.09774246 15.17347906 +Pt 5.76746577 0.03864233 15.07107245 +Pt 1.43748131 2.48944237 14.89808719 +Pt 4.22764335 2.59150146 14.59592793 +Pt 7.14342374 2.4888445 15.12690605 +Pt 2.87559768 4.97223157 15.3289649 +Pt 5.8441331 4.97211412 15.28732072 +Pt 8.62043446 4.9422646 14.88511868 +C 5.00826559 3.19012985 17.23041615 +C 6.38748322 3.47288988 16.74510014 +C 4.27344797 3.85363643 16.14293344 +H 4.77841217 3.44898899 18.26905568 +H 4.68333477 1.81831982 17.04117657 +H 7.13910478 3.76282103 17.48056213 +N 4.52570741 -0.23034112 17.77701239 +N 4.51002803 0.54660821 16.6564087 +H 5.00850137 -1.12025065 17.70025155 +H 4.65170453 0.28106044 18.64408856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1075, +label = "[Pt]=CCC=[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.96236e-14,'m^2/(molecule*s)'), n=1.32419, Ea=(61.3373,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05379, dn = +|- 0.00674995, dEa = +|- 0.042511 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {11,D} +6 *1 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {5,D} +12 *2 X u0 p0 c0 {6,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02539705 1.59996985 12.68738522 +Pt 2.84552587 1.64202452 12.6266511 +Pt 5.64781108 1.63715392 12.60874574 +Pt 1.43818852 4.06137518 12.63796742 +Pt 4.24589266 4.0719232 12.66603577 +Pt 7.06836678 4.051567 12.61977809 +Pt 2.81968809 6.51569037 12.56904758 +Pt 5.63419586 6.53094617 12.59832448 +Pt 8.45650646 6.50439041 12.55571569 +Pt -0.08651285 0.01487187 14.97258248 +Pt 2.78198181 -0.01076704 14.88754943 +Pt 5.54898602 -0.0740717 14.80685454 +Pt 1.37730718 2.40312046 14.95819998 +Pt 4.21860254 2.38917164 15.116351 +Pt 7.00017812 2.37091244 15.13238462 +Pt 2.73247025 4.84666127 14.96195892 +Pt 5.78902397 4.84769511 14.92287786 +Pt 8.4881379 4.83927293 14.91822975 +C 5.65749895 3.53619563 17.60013802 +C 5.67566803 4.88756456 16.93396879 +C 5.59720941 2.36081487 16.65395793 +H 4.79893948 3.46762296 18.29197005 +H 6.54955922 3.41056132 18.2358771 +H 6.2909196 5.63185222 17.44550228 +H 5.58348479 1.40274181 17.181716 +O 3.46315058 6.08552424 16.48908501 +H 4.47092053 5.48789852 16.82290498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1076, +label = "CC(O)=[Pt] + OCO[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.72398e-11,'m^2/(molecule*s)'), n=0.0748346, Ea=(-0.230609,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05513, dn = +|- 0.00691416, dEa = +|- 0.0435452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00160034 1.62684349 12.60747367 +Pt 2.82191587 1.64243701 12.58003975 +Pt 5.65576187 1.64726319 12.58472272 +Pt 1.4051782 4.09871578 12.57167288 +Pt 4.25609524 4.10859617 12.63157112 +Pt 7.04488758 4.12497159 12.63408698 +Pt 2.83362185 6.55667038 12.61878993 +Pt 5.62525477 6.53298672 12.71224302 +Pt 8.47849066 6.54824676 12.58089992 +Pt 0.0101542 0.03147251 15.03563899 +Pt 2.85801765 0.02793361 14.92128795 +Pt 5.64255547 0.02312771 14.8998835 +Pt 1.42959733 2.49322011 14.90451618 +Pt 4.23080867 2.46298994 14.90199107 +Pt 7.08249388 2.47646671 14.87964902 +Pt 2.81224204 4.91148651 14.900838 +Pt 5.68745095 4.87937902 15.21551651 +Pt 8.52159018 4.92674394 14.91959674 +O 6.73566719 5.59234796 17.81125247 +C 5.41159882 3.65308191 18.0548224 +C 5.79476963 4.85337354 17.21802942 +H 4.43014723 3.27932932 17.75920025 +H 6.14048129 2.84733424 17.90268984 +H 5.40483278 3.93452991 19.11271425 +H 7.02771577 6.30600867 17.19499241 +O 3.88388421 6.80269628 19.19623198 +O 4.19671012 7.63640399 17.12744525 +C 3.78634396 6.56911723 17.81996011 +H 2.81202866 6.13863033 17.52064679 +H 4.53520944 5.65688745 17.54460327 +H 3.16599138 6.32078121 19.63927206 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1077, +label = "CN[Pt] + O[Pt] <=> O=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07208e-11,'m^2/(molecule*s)'), n=0.115313, Ea=(6.95508,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07107, dn = +|- 0.00884583, dEa = +|- 0.0557108 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03209997 1.6657821 12.61991185 +Pt 2.8102286 1.6587505 12.57633343 +Pt 5.65724142 1.67329913 12.63205307 +Pt 1.40554879 4.07450512 12.65420851 +Pt 4.22203269 4.11385916 12.59182738 +Pt 7.05266361 4.09751966 12.62358019 +Pt 2.84887088 6.5774824 12.65933017 +Pt 5.63793019 6.56295006 12.58128297 +Pt 8.49962628 6.54896036 12.55319762 +Pt -0.11154835 0.04959139 14.99122197 +Pt 2.8332792 0.01604493 14.84037881 +Pt 5.57080017 0.04224135 14.92258678 +Pt 1.34549846 2.559641 14.96632079 +Pt 4.14692754 2.5156389 14.90549279 +Pt 6.90118018 2.56163432 15.04956794 +Pt 2.76337633 4.96822541 14.94790186 +Pt 5.57706121 4.98836312 14.91123473 +Pt 8.42719876 4.9859374 14.917824 +N 7.23078055 2.50669174 17.11201021 +C 6.19904171 1.94089737 17.99487638 +H 6.55346943 2.01955691 19.03017116 +H 5.23849374 2.46071121 17.91698865 +H 6.04871346 0.88732932 17.75678115 +H 7.40665215 3.47140606 17.39136216 +O 0.79650395 1.21863616 16.50492187 +H -0.08191031 1.76968525 16.93875107 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1078, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77698e-10,'m^2/(molecule*s)'), n=1.53086, Ea=(135.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0209, dn = +|- 0.00266459, dEa = +|- 0.0167815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04493645 1.66062283 12.61956862 +Pt 2.81492945 1.63625633 12.57949805 +Pt 5.68607602 1.62347484 12.69085109 +Pt 1.43946747 4.10657929 12.58940081 +Pt 4.25178887 4.11714871 12.61215068 +Pt 7.07706618 4.08646429 12.62527786 +Pt 2.79754149 6.54012077 12.69276668 +Pt 5.63475502 6.54030054 12.65692643 +Pt 8.50346778 6.59082402 12.59424483 +Pt -0.06146897 0.1293189 14.93618003 +Pt 2.77739898 0.10618455 14.97432476 +Pt 5.76684717 0.04224823 15.38385895 +Pt 1.3861898 2.48071631 14.87062589 +Pt 4.2276688 2.43245941 14.88934913 +Pt 7.07185963 2.531945 15.26059236 +Pt 2.89227507 4.95373016 15.20281304 +Pt 5.7704205 4.98070733 15.06285131 +Pt 8.63381607 4.95128759 14.80396351 +C 5.07036044 3.70440973 17.42089522 +C 6.51225773 3.79032299 16.87328292 +C 4.32624297 3.97282733 16.13089445 +H 4.80533976 2.74010109 17.87119891 +H 4.89038617 4.4947133 18.16204979 +H 7.30057526 3.51414385 17.58876262 +O 7.91893274 6.05359648 17.36286582 +N 8.31292266 6.44488055 16.17700443 +H 7.1539127 5.14243604 17.11777658 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1079, +label = "O=C(O)[Pt] + OC=[Pt] <=> C#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54119e-19,'m^2/(molecule*s)'), n=2.41807, Ea=(190.581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0444, dn = +|- 0.00559667, dEa = +|- 0.0352477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01796328 1.64627156 12.63716597 +Pt 2.82383712 1.64070134 12.58438573 +Pt 5.67062443 1.64186358 12.62379207 +Pt 1.40643199 4.06873947 12.66361935 +Pt 4.22538763 4.09142558 12.5804419 +Pt 7.06473505 4.08680849 12.59713442 +Pt 2.851907 6.56036029 12.65443255 +Pt 5.64258164 6.56087658 12.59644465 +Pt 8.51338268 6.50260115 12.61744083 +Pt -0.06238161 0.02302902 15.11374817 +Pt 2.8490271 -0.00567693 14.88932929 +Pt 5.62797469 0.03252345 14.9520758 +Pt 1.42683108 2.45803631 15.02417811 +Pt 4.22228506 2.47565965 14.90888861 +Pt 6.98826905 2.52753105 15.05699359 +Pt 2.80493262 4.93459938 14.940348 +Pt 5.58885848 4.94767604 14.86611776 +Pt 8.45733226 4.91563539 15.00370349 +O 6.21402264 3.02867744 17.83676707 +O 8.01189953 4.23094965 17.08180544 +C 7.35737864 3.11913592 17.04038182 +H 6.0563967 3.92157079 18.18608112 +O -0.25780083 1.93600863 17.62118713 +C 0.92838397 1.13958347 16.40379497 +H 1.54109871 0.81239306 17.24133943 +H -0.89061382 1.21351394 17.79557727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1080, +label = "[Pt]=CCC=[Pt] + O=[Pt] <=> [Pt]=CCC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85868e-07,'m^2/(molecule*s)'), n=0.622036, Ea=(140.691,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02125, dn = +|- 0.00270873, dEa = +|- 0.0170595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,D} +6 *3 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {5,D} +11 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03628648 1.62473396 12.65001675 +Pt 2.82523257 1.62688408 12.58152624 +Pt 5.68577424 1.62586914 12.64969188 +Pt 1.41559789 4.07262479 12.61150642 +Pt 4.23426252 4.0741903 12.61298553 +Pt 7.07182514 4.07749121 12.58292851 +Pt 2.82476366 6.51563882 12.63732027 +Pt 5.63628725 6.5634613 12.61350386 +Pt 8.5086963 6.56366196 12.61354567 +Pt -0.0342121 -0.03960207 15.0905364 +Pt 2.82068755 -0.02532926 14.94027769 +Pt 5.67553229 -0.03310053 15.08962813 +Pt 1.40750208 2.36084936 14.90595414 +Pt 4.23286913 2.36264449 14.90508539 +Pt 7.06762787 2.52899792 15.04405471 +Pt 2.82056633 4.74642621 14.92859664 +Pt 5.66383056 4.93280663 14.87860421 +Pt 8.47150229 4.93411547 14.8759983 +C 7.07134736 1.12839498 17.58486064 +C 7.07835898 2.45798262 16.92852236 +C 7.06835103 0.00276549 16.57825617 +H 7.94473338 1.05519881 18.25686742 +H 6.19354864 1.06424438 18.25279408 +H 7.08965761 3.35088707 17.55655682 +H 7.05486032 -1.20093533 16.97930574 +O 2.79760058 4.85323199 16.85811063 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1081, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.45784e-14,'m^2/(molecule*s)'), n=1.66245, Ea=(135.591,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01905, dn = +|- 0.00243065, dEa = +|- 0.0153082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02210275 1.60773997 12.64424041 +Pt 2.83714058 1.63902941 12.58579657 +Pt 5.66708487 1.65405571 12.57983194 +Pt 1.45559243 4.09213678 12.64380073 +Pt 4.25493192 4.10805361 12.63842192 +Pt 7.07136098 4.09542269 12.60931155 +Pt 2.83018367 6.54625951 12.59905737 +Pt 5.65315207 6.52849681 12.64271911 +Pt 8.48527942 6.53515777 12.57978895 +Pt -0.03649471 0.06049568 15.01847596 +Pt 2.8171803 0.02468504 14.90921306 +Pt 5.57698558 0.06340181 14.87480538 +Pt 1.42218564 2.46158388 14.95345154 +Pt 4.23323735 2.47540389 14.91117942 +Pt 7.09727747 2.4418092 14.93002748 +Pt 2.77415655 4.92667223 15.01406124 +Pt 5.81976193 4.83219765 15.03819946 +Pt 8.52199204 4.90970189 14.92613924 +N 6.66493984 5.44982656 17.89484261 +C 5.69654328 4.83764683 17.16688388 +H 5.47600255 3.84745604 17.5683858 +H 4.6195598 5.52337569 16.98770684 +H 7.22559101 4.94556995 18.56786359 +H 7.01142069 6.35708189 17.61086978 +N 3.52208499 6.14694245 16.48759072 +H 2.80032883 6.55861028 17.09077158 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1082, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34105e-06,'m^2/(molecule*s)'), n=0.338057, Ea=(187.285,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03478, dn = +|- 0.00440498, dEa = +|- 0.0277424 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04826132 1.65769539 12.66587047 +Pt 2.78846313 1.59959018 12.60403012 +Pt 5.66716168 1.6569399 12.60538252 +Pt 1.39962291 4.09984135 12.60400775 +Pt 4.25146448 4.11392501 12.59968432 +Pt 7.0701963 4.10016183 12.62203264 +Pt 2.82193002 6.55231106 12.58230784 +Pt 5.65297982 6.52112359 12.66948136 +Pt 8.47619642 6.56593127 12.60812197 +Pt -0.00904862 0.01791048 14.92487575 +Pt 2.83816437 0.14303044 15.12426476 +Pt 5.7010145 0.0527827 14.90290899 +Pt 1.42940209 2.49105603 14.95378937 +Pt 4.1754337 2.46466022 14.83932358 +Pt 7.15241516 2.45132115 15.08497813 +Pt 2.82900447 4.93912734 14.91272949 +Pt 5.55541845 4.8955573 15.08296964 +Pt 8.62466427 4.9352561 14.91311922 +N 6.3947043 3.60395771 16.524708 +C 5.76405135 3.22625014 17.78058434 +H 6.49744673 2.66319639 18.36834811 +H 5.48766808 4.13102517 18.33102259 +H 4.87032608 2.60759962 17.63908746 +O 7.10099387 7.02599708 18.13967484 +C 7.13252016 6.62184035 17.02000663 +C 7.19264178 5.52123991 16.13128113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1083, +label = "[Pt]C=N + vacantX <=> C#N + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51738e-08,'m^2/(molecule*s)'), n=1.03057, Ea=(121.059,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05409, dn = +|- 0.00678717, dEa = +|- 0.0427454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 N u0 p1 c0 {4,T} +4 *3 C u0 p0 c0 {3,T} {5,S} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02449325 1.61322685 12.5901629 +Pt 2.84427166 1.62448173 12.5870537 +Pt 5.6783663 1.61968062 12.58823739 +Pt 1.39749551 4.09252017 12.65854409 +Pt 4.27255764 4.0800491 12.61819497 +Pt 7.08986971 4.07341757 12.61534255 +Pt 2.85638047 6.52088498 12.59570708 +Pt 5.69461997 6.50976336 12.63127976 +Pt 8.51087147 6.52064848 12.60662789 +Pt 0.05671981 -0.03642758 14.92423435 +Pt 2.9196995 0.00400994 14.97641836 +Pt 5.74078846 -0.02917331 14.91089956 +Pt 1.47672029 2.39485063 14.93305935 +Pt 4.28362573 2.40097142 14.92507301 +Pt 7.13745519 2.38115392 14.90093394 +Pt 2.88461578 4.86455581 14.93676279 +Pt 5.66877644 4.82641628 15.05413245 +Pt 8.5659157 4.85805168 15.03323907 +N 7.6413364 5.28389581 17.00432117 +C 6.45831777 4.81495621 16.88060231 +H 5.86541208 4.44593507 17.72258736 +H 7.62059235 6.52560763 16.43280409 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1084, +label = "CCO[Pt] + NC=[Pt] <=> NC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37609e-17,'m^2/(molecule*s)'), n=1.82542, Ea=(48.5634,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04694, dn = +|- 0.00590952, dEa = +|- 0.037218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02083519 1.64315978 12.64384822 +Pt 2.80097185 1.64611527 12.60285725 +Pt 5.65302735 1.64625197 12.60497061 +Pt 1.41022372 4.05803122 12.65013867 +Pt 4.22618945 4.09502968 12.59202498 +Pt 7.0634853 4.08107097 12.6111572 +Pt 2.83700143 6.54920894 12.62691906 +Pt 5.62634631 6.55972739 12.59967048 +Pt 8.49523344 6.53057912 12.55632054 +Pt 0.01302181 0.04208797 15.09306257 +Pt 2.87324368 -0.03454123 14.8582075 +Pt 5.64349145 -0.00155726 14.91120508 +Pt 1.40156894 2.46079362 15.10440617 +Pt 4.17597623 2.47367181 14.90606498 +Pt 6.94423759 2.52798291 14.95282945 +Pt 2.81166103 4.93766237 14.95417793 +Pt 5.60602347 4.95533846 14.89647031 +Pt 8.49234336 4.93175123 14.91284194 +O 7.04467438 2.28919038 17.12974087 +C 6.98779102 3.40254005 18.0451846 +C 5.57073237 3.60480504 18.56434919 +H 7.6681759 3.16557434 18.87373408 +H 7.35919474 4.31214651 17.55687745 +H 4.88674384 3.84529044 17.74670592 +H 5.21062525 2.70402932 19.06763835 +H 5.55086246 4.43251435 19.28121018 +N 1.70875849 0.91769657 17.62056356 +C 0.85688217 1.31890779 16.65576627 +H 1.35066098 0.39907132 18.41321365 +H 2.71561046 0.90250342 17.48077437 +H -0.36014183 1.75178047 17.064107 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1085, +label = "CC(C)[Pt] + ON[Pt] <=> ONC(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95661e-15,'m^2/(molecule*s)'), n=1.20531, Ea=(106.616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02916, dn = +|- 0.00370267, dEa = +|- 0.0233193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {14,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00572275 1.61211155 12.63494604 +Pt 2.83030082 1.61897294 12.59304628 +Pt 5.66542834 1.62473455 12.61096597 +Pt 1.41172276 4.07451724 12.58653862 +Pt 4.24440162 4.07159041 12.60172412 +Pt 7.0760018 4.06588779 12.60256603 +Pt 2.83860525 6.52876374 12.62625044 +Pt 5.64208895 6.53446598 12.63605678 +Pt 8.48562698 6.5221478 12.57803996 +Pt -0.01308348 -0.0423418 15.0497643 +Pt 2.84299663 -0.02631438 14.92965415 +Pt 5.62312784 -0.03871514 14.9090537 +Pt 1.4262612 2.44017969 14.90833154 +Pt 4.23946143 2.42213806 14.93475816 +Pt 7.07066275 2.41619684 14.98241668 +Pt 2.815627 4.85914896 14.92681025 +Pt 5.6660068 4.85537695 14.92277062 +Pt 8.48692626 4.87782224 14.9242629 +C 8.43602303 2.76947934 18.50025077 +C 6.15060114 1.54159166 18.58280314 +C 7.12841512 2.42629611 17.90978513 +H 8.87566173 1.95597356 19.07619997 +H 8.27024767 3.62280155 19.1827515 +H 9.14053106 3.12596373 17.74330249 +H 5.47426754 1.0638173 17.86833259 +H 6.61860908 0.79520025 19.22531086 +H 5.50835125 2.17966236 19.21505164 +H 6.70062112 3.16975272 17.23978347 +O 0.91049435 -0.29921062 17.84506351 +N -0.20290672 0.13356158 17.06859428 +H -0.93309159 -0.50835504 17.39488904 +H 1.67442423 0.12611285 17.40491932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1086, +label = "ON[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21896e-14,'m^2/(molecule*s)'), n=2.1805, Ea=(75.8778,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03224, dn = +|- 0.0040885, dEa = +|- 0.0257492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02695606 1.5838556 12.60824848 +Pt 2.85378904 1.58458689 12.57092131 +Pt 5.6993851 1.59382562 12.60084129 +Pt 1.43859845 4.05291225 12.57620585 +Pt 4.28510745 4.04338056 12.62549539 +Pt 7.08085301 4.02655485 12.68663931 +Pt 2.88107013 6.49267653 12.6150316 +Pt 5.65342743 6.47398226 12.71719049 +Pt 8.50675826 6.48778043 12.56941754 +Pt 0.10538242 -0.11961958 15.10000453 +Pt 2.93468573 -0.07075487 14.91310657 +Pt 5.67482983 -0.12841626 14.86567154 +Pt 1.52121341 2.39987001 14.88625238 +Pt 4.29941144 2.35883749 14.90360369 +Pt 7.16898558 2.41255334 15.00724054 +Pt 2.89251995 4.80221572 14.92460448 +Pt 5.74080465 4.81377131 15.14486757 +Pt 8.58398233 4.83614969 14.93054478 +O 6.9211381 4.53387646 17.79219351 +N 5.64818398 4.64280826 17.18594569 +H 5.190354 3.73366302 17.33885431 +H 7.21790907 3.60542279 17.71676773 +O 9.5682223 0.74296863 17.90081197 +C 7.47796774 1.09986186 16.53457087 +C 8.76298975 0.79586506 17.03247399 +H 6.64641223 0.70578944 17.11022033 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1087, +label = "[Pt]CCC[Pt] + CCC#[Pt] <=> [Pt]CCC=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04483e-08,'m^2/(molecule*s)'), n=0.553139, Ea=(255.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0138, dn = +|- 0.0017662, dEa = +|- 0.0111235 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *1 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *3 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00581209 1.67118007 12.6907819 +Pt 2.82282366 1.67808183 12.64946194 +Pt 5.67114536 1.64576532 12.60595777 +Pt 1.40908898 4.09082559 12.63549374 +Pt 4.22514883 4.10984121 12.61491023 +Pt 7.0615331 4.05953296 12.62631026 +Pt 2.83568311 6.51223091 12.63349018 +Pt 5.65804515 6.56578113 12.57173171 +Pt 8.47494731 6.55061406 12.56823957 +Pt -0.01761536 0.00925956 14.93109308 +Pt 2.79610562 0.06896332 14.90498523 +Pt 5.64088331 0.00358549 14.86436858 +Pt 1.35883328 2.51925682 15.17790644 +Pt 4.3369476 2.48587716 14.93427988 +Pt 7.09047434 2.42635076 15.19297548 +Pt 2.72663963 4.91992467 15.15337673 +Pt 5.6404187 4.99475282 14.87232893 +Pt 8.39937611 4.96885646 14.87080212 +C 5.35341759 2.00368534 17.70992604 +C 6.82574982 2.26671374 17.26862581 +C 4.55266822 2.92087561 16.84845106 +H 5.24394827 2.2399603 18.77848252 +H 5.09177021 0.95987524 17.54266117 +H 7.16297182 3.21686563 17.68077975 +H 7.46986215 1.45404995 17.61281642 +H 4.63132615 3.97387041 17.13043385 +H 3.07635356 3.02961286 17.01438318 +C 1.52377998 4.07999189 18.02518831 +C 0.60763386 5.30013709 18.11154561 +C 2.10725074 3.68394361 16.67620718 +H 1.01785862 3.18979093 18.42345714 +H 2.38108664 4.25372321 18.69051885 +H 0.26138706 5.42551585 19.14181501 +H -0.26662192 5.20901783 17.46108177 +H 1.14890961 6.19800527 17.81417769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1088, +label = "O[Pt] + C$[Pt] <=> O=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.91242e-14,'m^2/(molecule*s)'), n=1.3478, Ea=(145.171,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03725, dn = +|- 0.00471197, dEa = +|- 0.0296759 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {5,Q} +5 *2 X u0 p0 c0 {4,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 O u0 p2 c0 {5,D} +5 *5 X u0 p0 c0 {4,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01033049 1.63744906 12.63966362 +Pt 2.8256108 1.62761641 12.57100847 +Pt 5.67743327 1.63653736 12.60248916 +Pt 1.43721317 4.08813043 12.58530514 +Pt 4.26144961 4.09841555 12.61094012 +Pt 7.091125 4.09783073 12.61340251 +Pt 2.82264732 6.55511954 12.62494939 +Pt 5.66578663 6.494997 12.6376507 +Pt 8.52054904 6.558277 12.60915357 +Pt 0.06574514 -0.00955269 14.93270244 +Pt 2.84000747 0.01048292 14.91335075 +Pt 5.711377 0.0043943 15.11512977 +Pt 1.47089757 2.47091642 14.93083018 +Pt 4.19088234 2.4629874 14.88996976 +Pt 7.23637557 2.49192448 14.98956544 +Pt 2.87184137 4.93440356 14.93717013 +Pt 5.69636909 4.97524532 15.08095256 +Pt 8.60590018 4.97083085 14.88685456 +O 6.48747105 3.86129526 16.58340286 +H 5.83786406 2.72167531 16.83312665 +C 5.60301521 1.72899457 16.03851565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1089, +label = "C=CC#[Pt] + ON[Pt] <=> ON=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79647e-16,'m^2/(molecule*s)'), n=2.77141, Ea=(145.914,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01247, dn = +|- 0.00159673, dEa = +|- 0.0100561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01390215 1.63253093 12.60815686 +Pt 2.84661626 1.62776463 12.58103912 +Pt 5.69117047 1.63679317 12.60745357 +Pt 1.39852171 4.11309176 12.66153068 +Pt 4.2888473 4.11348545 12.62191802 +Pt 7.09747804 4.0747154 12.65029289 +Pt 2.85711145 6.53287907 12.57280848 +Pt 5.70519164 6.5208188 12.6327599 +Pt 8.49668343 6.52617396 12.61049292 +Pt 0.05693417 -0.04332936 14.90750986 +Pt 2.90945444 0.10183246 15.0150928 +Pt 5.72350318 -0.05584849 14.8647293 +Pt 1.4718142 2.44953668 14.90900837 +Pt 4.2612016 2.47274882 14.88662416 +Pt 7.11755091 2.33567852 14.96796025 +Pt 2.87103056 4.89380014 14.9406534 +Pt 5.66054016 4.90713136 15.09037944 +Pt 8.52805504 4.89637165 15.12037554 +C 7.76172371 5.83183063 17.18839609 +C 7.36355934 7.24476228 17.10328528 +C 6.96854929 4.856011 16.56189979 +H 8.55565846 5.53240473 17.87284569 +H 6.34965314 7.41224682 17.4690556 +H 8.0752323 7.94268648 17.54008447 +O 8.00464754 1.90071137 17.70396932 +N 6.95910807 2.40799812 16.9718669 +H 6.87021789 3.56946766 17.16672212 +H 8.49996 1.30550791 17.08740062 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1090, +label = "[Pt]CCC#[Pt] + [Pt] <=> [Pt]=CCC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.78731e-06,'m^2/(molecule*s)'), n=-0.180619, Ea=(153.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04103, dn = +|- 0.00518095, dEa = +|- 0.0326295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +11 X u0 p0 c0 {5,T} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00824588 1.69115577 12.67648537 +Pt 2.8861588 1.62644637 12.71731412 +Pt 5.69091988 1.67383259 12.68282916 +Pt 1.42196729 4.08326435 12.60512706 +Pt 4.24398439 4.06680581 12.59137865 +Pt 7.0904577 4.1049506 12.58394117 +Pt 2.84202182 6.56046073 12.5826947 +Pt 5.68223875 6.61702179 12.58619731 +Pt 8.50582088 6.57521691 12.6229057 +Pt -0.01478701 0.04665339 14.93266352 +Pt 2.86165526 -0.0552657 15.28769975 +Pt 5.71918453 0.03118767 14.93698272 +Pt 1.46581186 2.4158218 15.00491091 +Pt 4.29121962 2.45382843 15.17631752 +Pt 7.17189607 2.50094608 15.15168106 +Pt 2.84048093 4.9650077 14.88490978 +Pt 5.59352851 4.99918461 14.80332585 +Pt 8.5859827 4.9272848 14.93911593 +C 6.88659808 4.60024815 17.36062632 +C 6.7490735 3.13204477 16.9459126 +C 7.0461441 5.43779775 16.09973612 +H 6.02111088 4.92506418 17.95525987 +H 7.76808184 4.68375581 18.01663525 +H 6.69567774 2.41695541 17.77001461 +H 5.048697 2.83844247 16.58771114 +H 2.77718826 2.75915447 16.08452252 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1091, +label = "C=C=C[Pt] + OC=[Pt] <=> OC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.44108e-21,'m^2/(molecule*s)'), n=2.67681, Ea=(126.885,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02587, dn = +|- 0.00329095, dEa = +|- 0.0207263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04572517 1.66700937 12.6376847 +Pt 2.82367492 1.65143085 12.60554391 +Pt 5.65983733 1.63295747 12.62537931 +Pt 1.43092427 4.10687901 12.64133306 +Pt 4.21741596 4.0675722 12.62752255 +Pt 7.07722406 4.09895263 12.59977839 +Pt 2.77992059 6.52467296 12.70110573 +Pt 5.60725537 6.52503785 12.57649784 +Pt 8.49975048 6.55198805 12.60839443 +Pt -0.03629988 0.05342074 14.94693559 +Pt 2.73109249 -0.02451129 14.83355234 +Pt 5.67357461 -0.01709614 15.1211209 +Pt 1.3862258 2.46543393 14.93315251 +Pt 4.16758456 2.38891275 15.03513159 +Pt 7.14098462 2.5252633 15.05234749 +Pt 2.83961313 4.9131973 15.18363861 +Pt 5.65220367 4.96667624 14.91825642 +Pt 8.51774487 4.93472878 14.9178521 +C 3.79993287 4.42252256 17.03352915 +C 4.97779451 3.75931542 16.42819735 +C 6.19105945 3.06138571 16.82858532 +H 3.13791416 3.76913617 17.60498984 +H 4.0112303 5.35746667 17.55598525 +H 6.79976477 3.42252656 17.66337986 +O 4.01989515 0.6685409 17.60954678 +C 4.7638845 1.02063132 16.55528962 +H 5.7458632 1.84664826 17.07761567 +H 3.13257626 0.3726899 17.29828504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1092, +label = "OCO[Pt] + CC=[Pt] <=> CC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.85661e-17,'m^2/(molecule*s)'), n=1.54054, Ea=(37.7954,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01332, dn = +|- 0.00170459, dEa = +|- 0.0107355 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01670998 1.61252179 12.63578177 +Pt 2.82604046 1.62858181 12.58476287 +Pt 5.67182629 1.61231956 12.63990161 +Pt 1.39646797 4.07480817 12.57346934 +Pt 4.255335 4.07634374 12.5722164 +Pt 7.07454943 4.06867768 12.60286282 +Pt 2.82622816 6.54194865 12.61424565 +Pt 5.64255515 6.56188525 12.63044153 +Pt 8.50545515 6.56038872 12.63418237 +Pt -0.02021653 -0.05621578 15.11352284 +Pt 2.82654888 -0.00265129 14.96088815 +Pt 5.67657548 -0.05315765 15.12518293 +Pt 1.41094027 2.41915345 14.90291759 +Pt 4.22607036 2.41875042 14.89762604 +Pt 7.05977994 2.60022181 14.94378476 +Pt 2.82127741 4.80164064 14.85261733 +Pt 5.64194228 4.94634269 14.90932153 +Pt 8.50108662 4.9430798 14.91607479 +O 6.49634365 2.60716975 19.29725602 +O 7.18296518 2.32678589 17.09485831 +C 6.16236997 2.84963904 17.95154646 +H 5.20746681 2.3416582 17.77548574 +H 6.06807496 3.91907093 17.7220588 +H 7.28467018 3.12542913 19.51561579 +C 7.07478363 -1.14591951 17.72800516 +C 7.08156176 -0.18642624 16.57631283 +H 7.93845117 -0.9500496 18.37466968 +H 6.16577863 -0.99365016 18.32191735 +H 7.10850937 -2.20183152 17.42453808 +H 7.1232224 1.0875287 16.98395226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1093, +label = "CO[Pt] + NN[Pt] <=> CONN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39555e-15,'m^2/(molecule*s)'), n=0.853688, Ea=(63.3061,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00937, dn = +|- 0.00120202, dEa = +|- 0.00757031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01082565 1.63262505 12.59877581 +Pt 2.83869452 1.63018157 12.58089142 +Pt 5.68218556 1.63593062 12.6008892 +Pt 1.43441872 4.08148368 12.58229943 +Pt 4.26997644 4.09329874 12.62283556 +Pt 7.08769821 4.09273696 12.60706539 +Pt 2.84668921 6.54048633 12.6025843 +Pt 5.67864488 6.51363486 12.6460872 +Pt 8.50801137 6.54688422 12.59441022 +Pt 0.02169258 0.02024968 14.94407743 +Pt 2.87698883 0.02705589 14.93951185 +Pt 5.69823232 0.00565749 14.93943661 +Pt 1.45655046 2.4599963 14.93311022 +Pt 4.25430019 2.43449009 14.90367311 +Pt 7.13157127 2.44596327 14.91925026 +Pt 2.84215498 4.91235714 14.92812634 +Pt 5.69668235 4.91980168 15.01375996 +Pt 8.56198531 4.92420741 14.89495362 +O 6.89269907 3.39875813 17.47255716 +C 6.30330488 2.47177359 18.3692641 +H 7.02103304 1.64362847 18.4007771 +H 6.19027362 2.87845079 19.38296535 +H 5.34322664 2.08128955 18.00780519 +N 4.72172513 4.69971445 17.89860637 +N 5.83506285 4.72853455 17.15339063 +H 4.68132422 5.29452922 18.71543053 +H 3.87068697 4.53444425 17.36970089 +H 6.51104519 5.39985244 17.51552032 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1094, +label = "O=CC[Pt] + NN[Pt] <=> O=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07499e-18,'m^2/(molecule*s)'), n=2.62163, Ea=(77.025,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01846, dn = +|- 0.00235702, dEa = +|- 0.0148444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00183672 1.6476324 12.56813373 +Pt 2.82798667 1.63922519 12.58279662 +Pt 5.65917936 1.64451476 12.58184832 +Pt 1.43403597 4.10230918 12.62708064 +Pt 4.2461478 4.11104708 12.66562482 +Pt 7.05390605 4.09963139 12.62873569 +Pt 2.82298767 6.53685704 12.60802374 +Pt 5.65936175 6.52646431 12.61828949 +Pt 8.4876254 6.54116314 12.59288196 +Pt 0.00383517 0.02024092 14.88072051 +Pt 2.82989256 0.00779031 14.91906122 +Pt 5.63907114 0.01586436 14.9095269 +Pt 1.40276045 2.42284236 14.91866051 +Pt 4.23327196 2.41957163 14.90618936 +Pt 7.08885057 2.41849254 14.91475476 +Pt 2.78370259 4.90253306 15.02296668 +Pt 5.70050979 4.86401432 15.0854727 +Pt 8.4813539 4.89444801 14.91568837 +O 6.8407388 5.46115071 19.02367835 +C 5.63504827 4.77112499 17.10464821 +C 6.35959245 5.74824482 17.92805704 +H 5.7265832 3.75672811 17.51037168 +H 4.2292512 4.97486725 17.26100925 +H 6.43545349 6.78392823 17.52936006 +N 2.11283691 4.41231663 17.95247858 +N 2.99795723 5.12534275 17.13976483 +H 2.03524931 4.78375589 18.89466864 +H 2.32244483 3.42078355 17.92836121 +H 2.84410648 6.12087573 17.33061603 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1095, +label = "O=CO[Pt] + OC=[Pt] <=> OC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.95861e-17,'m^2/(molecule*s)'), n=1.68866, Ea=(102.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02657, dn = +|- 0.00337861, dEa = +|- 0.0212784 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00869433 1.63020824 12.60373963 +Pt 2.82541132 1.60082388 12.56566977 +Pt 5.68073648 1.60825012 12.61331161 +Pt 1.41822425 4.06397237 12.58872456 +Pt 4.26354904 4.08138542 12.5965224 +Pt 7.07191674 4.05983947 12.66996682 +Pt 2.82147984 6.52875659 12.61945901 +Pt 5.69663868 6.49295908 12.58501787 +Pt 8.53085616 6.52240678 12.63535468 +Pt 0.10343563 -0.09545332 14.84993584 +Pt 2.87788902 -0.05737125 14.92039078 +Pt 5.69484838 -0.00992129 15.13591488 +Pt 1.44308727 2.40002141 14.92039222 +Pt 4.19546961 2.41019335 14.83639265 +Pt 7.14683228 2.34254564 15.07352636 +Pt 2.83127456 4.86404773 14.90511324 +Pt 5.71829436 4.77849928 15.02244838 +Pt 8.55051613 4.85659389 14.95025431 +O 4.98835691 2.81282673 18.07014275 +O 5.44857969 4.92312463 17.25000686 +C 5.0855255 4.09175783 18.11980639 +H 4.79101152 4.51425687 19.09222002 +O 7.20192527 0.67465514 17.56615616 +C 6.42048248 1.19167758 16.61630969 +H 5.57088816 2.17193666 17.26394429 +H 7.85476617 0.02162107 17.20658507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1096, +label = "CO[Pt] + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21249e-11,'m^2/(molecule*s)'), n=0.574934, Ea=(91.3922,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01982, dn = +|- 0.00252917, dEa = +|- 0.0159286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *4 N u0 p1 c0 {7,D} {9,S} +9 *6 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,D} +7 *4 N u0 p1 c0 {6,D} {8,S} {9,vdW} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02962888 1.65862273 12.6214854 +Pt 2.84635717 1.65287759 12.59791178 +Pt 5.66233587 1.66700986 12.65170575 +Pt 1.41421165 4.10180001 12.58685636 +Pt 4.25015107 4.08636164 12.62050581 +Pt 7.07672035 4.07800509 12.63924115 +Pt 2.83333228 6.55402034 12.5768402 +Pt 5.66193601 6.55284431 12.5715375 +Pt 8.49293769 6.55073103 12.576768 +Pt 0.01216187 0.01715295 14.91025571 +Pt 2.82471306 0.01753141 14.90274513 +Pt 5.66721349 0.01198587 14.89228023 +Pt 1.42847781 2.48793968 14.88353042 +Pt 4.22298542 2.49105019 15.001647 +Pt 7.1216812 2.52466883 15.09226896 +Pt 2.82290025 4.96263699 14.90413197 +Pt 5.66379836 4.97417146 14.91399376 +Pt 8.51039316 4.97082808 14.91959597 +O 4.07544613 2.60486907 17.16840858 +C 4.76165937 1.79837544 17.9017297 +H 4.85085561 2.07254774 18.96137855 +H 4.8093521 0.72854779 17.64090306 +H 6.15482932 2.00178261 17.56669117 +O 7.7442115 3.1924049 17.8470158 +N 7.18626066 2.40994286 17.1094236 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1097, +label = "OC#[Pt] + O=C=[Pt] <=> C$[Pt] + O=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18619e-08,'m^2/(molecule*s)'), n=1.13352, Ea=(236.364,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01326, dn = +|- 0.00169695, dEa = +|- 0.0106874 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,D} +6 *1 C u0 p0 c0 {5,D} {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {3,S} +6 *3 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01228213 1.64893661 12.59295273 +Pt 2.83920088 1.64750679 12.58947283 +Pt 5.67553703 1.66140546 12.6148564 +Pt 1.42432005 4.11232909 12.59037816 +Pt 4.2616244 4.12581669 12.61592771 +Pt 7.08501035 4.12499353 12.62205792 +Pt 2.81507919 6.58551065 12.64415232 +Pt 5.6769383 6.52262441 12.62743006 +Pt 8.5350972 6.58676975 12.65364605 +Pt 0.05431294 0.02158955 14.9182943 +Pt 2.82264452 0.02527864 14.92903367 +Pt 5.67858735 0.08407422 15.17122972 +Pt 1.44274383 2.50537113 14.91130162 +Pt 4.149792 2.47990826 14.91931348 +Pt 7.23122714 2.47895089 14.93817226 +Pt 2.81967399 4.97919324 14.9152324 +Pt 5.68375825 5.01225231 15.21947498 +Pt 8.54672214 4.97827216 14.92454835 +O 5.56743284 2.1035867 17.42967915 +C 5.68669798 3.1571504 15.87438976 +H 6.18283245 2.34798043 18.15142736 +O 6.07107512 -0.13199507 18.08364456 +C 5.82920427 0.46726505 17.09745405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1098, +label = "C=C=C[Pt] + vacantX <=> [Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87177e-14,'m^2/(molecule*s)'), n=1.58991, Ea=(80.0681,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01641, dn = +|- 0.0020966, dEa = +|- 0.0132044 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {4,D} {5,S} {8,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {3,D} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01452265 1.60807546 12.61401323 +Pt 2.86484241 1.62815959 12.61587933 +Pt 5.6743842 1.62069341 12.6252052 +Pt 1.42284 4.07301613 12.58235598 +Pt 4.2546698 4.03526378 12.65010422 +Pt 7.07477999 4.08695472 12.58170963 +Pt 2.84156302 6.5248698 12.63842153 +Pt 5.61320303 6.54413689 12.6311083 +Pt 8.5101605 6.52798294 12.60064781 +Pt 0.05565495 -0.05618109 15.22053401 +Pt 2.79764691 -0.035521 14.89641929 +Pt 5.53200405 -0.15115869 14.96078935 +Pt 1.49048318 2.45081252 14.8993937 +Pt 4.27905771 2.47293391 15.14364197 +Pt 7.16053897 2.58531002 14.8848971 +Pt 2.85498129 4.85133612 14.92801703 +Pt 5.67367408 4.92680029 14.93369706 +Pt 8.50088323 4.87555854 14.91174571 +C 4.75967218 1.83131228 17.18510217 +C 5.76131022 1.00196652 16.60793701 +C 7.04937118 1.02187839 16.12204419 +H 3.8610744 1.33865791 17.5418079 +H 5.10241809 2.66431478 17.79578826 +H 8.22128065 0.21311247 16.8069808 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1099, +label = "O=C=C=[Pt] + C#[Pt] <=> C$[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.346234,'m^2/(molecule*s)'), n=-1.73675, Ea=(242.591,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04547, dn = +|- 0.00572897, dEa = +|- 0.0360809 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03448877 1.62678561 12.63938575 +Pt 2.90678898 1.6293304 12.6252913 +Pt 5.71684313 1.61469714 12.63570826 +Pt 1.46116459 4.0794107 12.59412229 +Pt 4.29508812 4.06078759 12.6122463 +Pt 7.13311323 4.06884624 12.62075623 +Pt 2.87591705 6.53045833 12.64426498 +Pt 5.69540111 6.53385847 12.6209672 +Pt 8.56222311 6.54371173 12.63275307 +Pt 0.12701059 -0.02679062 15.0600278 +Pt 2.92974612 -0.02136999 14.9526208 +Pt 5.75787708 -0.04111269 15.12858033 +Pt 1.60691233 2.44528136 14.91572787 +Pt 4.4147918 2.41783614 15.06386143 +Pt 7.32911217 2.5410918 14.99158996 +Pt 2.95018567 4.8508562 14.93569325 +Pt 5.75891565 4.94762818 14.93479151 +Pt 8.63653039 4.93324593 14.93122285 +O 6.26120887 3.73852606 18.9344475 +C 6.3273632 3.25736253 17.85507199 +C 6.27757172 2.60166837 16.70089006 +C -1.41557002 0.87988523 16.30016422 +H -1.06597871 0.61932975 17.30832764 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1100, +label = "CC=[Pt] + N[Pt] <=> N=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06003e-11,'m^2/(molecule*s)'), n=0.476425, Ea=(169.259,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02747, dn = +|- 0.00349087, dEa = +|- 0.0219854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01948829 1.61588916 12.67893938 +Pt 2.83122351 1.62985535 12.57928766 +Pt 5.68022109 1.63955676 12.62459619 +Pt 1.41253419 4.08052152 12.57838725 +Pt 4.25161042 4.08566191 12.58785825 +Pt 7.08350861 4.05739896 12.6280016 +Pt 2.83629602 6.53902104 12.61260744 +Pt 5.62629555 6.55462634 12.65661437 +Pt 8.48443276 6.53164722 12.57157389 +Pt 0.03584496 0.00576571 15.08065388 +Pt 2.87663277 0.00052603 14.91252122 +Pt 5.64686902 -0.01655236 14.89364927 +Pt 1.44642893 2.47529254 14.8986069 +Pt 4.24216288 2.45055866 14.90161514 +Pt 7.06764359 2.46632489 15.1482071 +Pt 2.83008423 4.88719204 14.90163876 +Pt 5.68763094 4.87937613 14.91207347 +Pt 8.50983223 4.91123384 14.91845088 +C 5.92911107 2.30137794 18.03238949 +C 7.17850438 2.35625447 17.18859735 +H 5.37447185 3.24380407 17.96118307 +H 5.2562499 1.49234835 17.74245772 +H 6.20628989 2.16342363 19.08577486 +H 7.9056778 3.09465915 17.54364863 +N -0.08243971 0.03808165 17.00668509 +H -0.89913726 -0.54438544 17.27471697 +H -0.69982698 1.32124141 17.28086541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1101, +label = "[Pt]=CCC=[Pt] + O=CC=[Pt] <=> [Pt]CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12e-07,'m^2/(molecule*s)'), n=0.361718, Ea=(78.519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00812, dn = +|- 0.00104134, dEa = +|- 0.00655834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00509808 1.62800292 12.68183598 +Pt 2.83111401 1.62442716 12.5960417 +Pt 5.70038903 1.61576397 12.63264718 +Pt 1.3843702 4.06462019 12.60586092 +Pt 4.26071066 4.08980581 12.55423239 +Pt 7.06554154 4.05479452 12.62493155 +Pt 2.82753516 6.54287611 12.59622827 +Pt 5.63914772 6.56823535 12.68338269 +Pt 8.45468535 6.56198487 12.65547592 +Pt -0.13899786 -0.10431361 15.16603617 +Pt 2.78161217 0.01433374 15.14150496 +Pt 5.61878603 -0.0789687 15.01482839 +Pt 1.50885755 2.47630585 14.97664589 +Pt 4.34528359 2.46440757 14.8378037 +Pt 7.15248599 2.49379162 15.12960724 +Pt 2.84650587 4.82359899 14.83113083 +Pt 5.66552295 4.91345737 14.92854768 +Pt 8.47088228 4.92657324 14.91331244 +C 6.68015006 0.95198431 17.62042351 +C 7.22071396 2.22844517 17.06188189 +C 6.83471253 -0.19329714 16.63983222 +H 7.15353225 0.70986051 18.58433614 +H 5.61176325 1.09406765 17.84987477 +H 7.27337698 3.09700994 17.72323827 +H 6.8220442 -1.16500692 17.13743333 +O 1.16576827 0.47512397 18.6067466 +C 1.15080367 1.11575035 17.58795643 +C 2.19304142 1.4067174 16.58293737 +H 0.16140656 1.77839784 17.3378021 +H 3.08798902 1.7668726 17.10567521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1102, +label = "O=CC=[Pt] + [Pt]N=O <=> O=CC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86083e-06,'m^2/(molecule*s)'), n=0.72143, Ea=(142.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03875, dn = +|- 0.00489806, dEa = +|- 0.0308478 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02725555 1.62124633 12.61191308 +Pt 2.84697072 1.63567137 12.61954933 +Pt 5.64403375 1.63113769 12.64879924 +Pt 1.40238614 4.07714443 12.60337653 +Pt 4.24051487 4.06686054 12.64052435 +Pt 7.06406817 4.07245794 12.59635424 +Pt 2.82217604 6.52779495 12.58823353 +Pt 5.64052532 6.51588113 12.61123501 +Pt 8.48417415 6.52153098 12.60172565 +Pt -0.02268324 -0.02457518 14.94100969 +Pt 2.78749671 -0.02841569 14.92029789 +Pt 5.65484898 -0.0501793 14.9157686 +Pt 1.38286442 2.41025478 14.91816661 +Pt 4.15141137 2.35964821 15.06179654 +Pt 7.10987131 2.41012788 15.01367339 +Pt 2.80125827 4.89745877 14.91506569 +Pt 5.65741217 4.93561207 15.00257271 +Pt 8.49495416 4.89518313 14.96164448 +O 8.31809582 3.59735757 18.14498064 +C 7.5375677 4.32295649 17.54821091 +C 6.74237269 3.88353972 16.34947586 +H 7.28344095 5.34078882 17.90343216 +H 5.61049253 3.29252958 17.00992854 +O 4.25960781 1.91427624 17.94664909 +N 4.56019102 2.60021895 17.01448924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1103, +label = "OCO[Pt] + CN=[Pt] <=> CN[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24874e-13,'m^2/(molecule*s)'), n=1.61135, Ea=(110.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01608, dn = +|- 0.00205557, dEa = +|- 0.012946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02329544 1.64491548 12.58235067 +Pt 2.8306472 1.63712934 12.59517411 +Pt 5.64048085 1.64422243 12.64949083 +Pt 1.40499343 4.09502699 12.58496703 +Pt 4.24204809 4.07831248 12.60660668 +Pt 7.08606112 4.04428245 12.67528873 +Pt 2.80784331 6.55231589 12.59142111 +Pt 5.69520378 6.51444388 12.54502397 +Pt 8.53443793 6.55472362 12.67601339 +Pt 0.07171081 -0.04500743 14.80100816 +Pt 2.80565435 -0.0080913 14.91735034 +Pt 5.62824532 0.02236158 15.11187907 +Pt 1.35088857 2.47156664 14.87419179 +Pt 4.12476965 2.51839999 14.97937204 +Pt 7.06105502 2.46235296 15.07399462 +Pt 2.78185436 4.94747139 14.89005957 +Pt 5.65237091 4.9200832 14.92289343 +Pt 8.47380179 4.92031626 14.96717564 +O 5.20866283 3.89910674 18.10484654 +O 3.6665326 2.53506502 17.0861866 +C 4.66617071 2.5813646 17.94040444 +H 4.40795892 2.13193 18.91755601 +H 5.53207898 1.90072977 17.47754236 +H 5.9816423 3.84951777 18.68841143 +N 6.50199668 1.17476145 16.55394886 +C 7.39975712 0.63810971 17.59137462 +H 7.83987829 1.46722204 18.15566872 +H 6.82148547 -0.00413569 18.2644075 +H 8.21786648 0.0381957 17.16803432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1104, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.17509e-14,'m^2/(molecule*s)'), n=1.67822, Ea=(130.171,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01642, dn = +|- 0.00209795, dEa = +|- 0.0132129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01633576 1.61422807 12.63995045 +Pt 2.83537023 1.6453766 12.58123027 +Pt 5.66070287 1.66091814 12.57762039 +Pt 1.45220132 4.09857023 12.63890576 +Pt 4.25341433 4.11799106 12.64728984 +Pt 7.06556661 4.10582854 12.60738389 +Pt 2.82763142 6.55076117 12.5933607 +Pt 5.64944822 6.53879095 12.63605021 +Pt 8.48125381 6.53991445 12.57575467 +Pt -0.05119142 0.07848097 15.0052337 +Pt 2.80419351 0.03795936 14.90121785 +Pt 5.56420563 0.07732291 14.86491241 +Pt 1.41418233 2.47517004 14.94136318 +Pt 4.22187037 2.49215676 14.91789054 +Pt 7.08936169 2.46182919 14.91610266 +Pt 2.7553438 4.94067232 15.01492423 +Pt 5.80849579 4.84641618 15.0426658 +Pt 8.51266366 4.92302475 14.91970205 +O 5.66384304 3.82416889 17.83625257 +C 5.70228027 4.97320279 17.10698452 +H 6.43042291 5.64141106 17.57441031 +H 4.57198255 5.56632074 16.98870505 +H 5.05701972 3.19218274 17.40189399 +N 3.4845507 6.19330823 16.47158082 +H 2.79120836 6.6045899 17.10875873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1105, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.40237e-13,'m^2/(molecule*s)'), n=1.25174, Ea=(149.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01808, dn = +|- 0.00230841, dEa = +|- 0.0145383 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02118984 1.60388582 12.61394654 +Pt 2.83631304 1.6304272 12.57807294 +Pt 5.67731357 1.62937596 12.57610132 +Pt 1.43815362 4.09038478 12.60797576 +Pt 4.26506293 4.09094915 12.62769247 +Pt 7.06481624 4.10172268 12.62364772 +Pt 2.84534974 6.51798972 12.61579097 +Pt 5.66930923 6.51149774 12.64560077 +Pt 8.5021607 6.53187738 12.58117911 +Pt -0.00550309 0.14713025 14.94060335 +Pt 2.86594463 -0.00520327 14.90155857 +Pt 5.65936563 -0.00948459 14.89554844 +Pt 1.45434472 2.47255817 14.93466444 +Pt 4.25640903 2.38321135 14.89120667 +Pt 7.09773918 2.46120598 14.89404243 +Pt 2.83809762 4.84031538 15.02383315 +Pt 5.72797336 4.83460812 15.12469879 +Pt 8.53413044 4.90217733 14.92018679 +O 6.77796751 6.04677818 18.67700242 +C 5.43130007 4.36637442 17.63637136 +C 6.7060093 5.02023293 18.02303316 +H 5.50058564 3.31975909 17.34864981 +H 4.59983405 4.55764835 18.30987005 +H 7.62238823 4.4871566 17.68514187 +N 4.09178135 6.7106747 16.94345873 +C 4.31271722 5.61954839 16.39798463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1106, +label = "C=CC=[Pt] + O=[Pt] <=> C=CC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.7116e-14,'m^2/(molecule*s)'), n=1.61716, Ea=(119.172,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01989, dn = +|- 0.00253785, dEa = +|- 0.0159833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04282314 1.65939899 12.65235353 +Pt 2.78734397 1.59501005 12.62523781 +Pt 5.67866857 1.67764413 12.60790963 +Pt 1.38513637 4.0927763 12.62893134 +Pt 4.22860079 4.09358083 12.57018149 +Pt 7.07575446 4.10754385 12.63922577 +Pt 2.83429347 6.55160768 12.58722856 +Pt 5.65333278 6.53625487 12.64192774 +Pt 8.49242086 6.57876793 12.58125854 +Pt 0.01055116 0.04833762 14.95140027 +Pt 2.83721749 0.01564141 15.05146714 +Pt 5.76434791 0.12224987 14.87943809 +Pt 1.41205569 2.45026349 14.95965173 +Pt 4.17203766 2.42439073 14.86773289 +Pt 7.11522414 2.60005929 15.19276895 +Pt 2.8358187 4.93931009 14.92425929 +Pt 5.48055972 4.83750635 14.94486658 +Pt 8.68389234 4.99191031 14.87821918 +C 5.71482603 3.35627269 17.75041231 +C 6.07237274 3.79083314 18.97750295 +C 6.29890781 3.90514602 16.54759265 +H 4.99367628 2.54374077 17.65554568 +H 5.64366471 3.35392989 19.87074651 +H 6.80305506 4.58168582 19.10716406 +H 7.03891491 5.02608937 16.70364396 +O 7.8013735 5.99050762 16.46692251 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1107, +label = "NC[Pt] + O=C[Pt] <=> NC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14576e-16,'m^2/(molecule*s)'), n=1.57007, Ea=(125.74,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01232, dn = +|- 0.00157703, dEa = +|- 0.00993212 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00369012 1.61130624 12.61234737 +Pt 2.83449813 1.62832612 12.58151904 +Pt 5.66863076 1.62831431 12.59689476 +Pt 1.41773319 4.07947131 12.57110624 +Pt 4.26664704 4.09002122 12.63233184 +Pt 7.0599146 4.09125207 12.63229981 +Pt 2.849947 6.54108408 12.62132471 +Pt 5.65393433 6.52146015 12.65314642 +Pt 8.49801281 6.53297806 12.58328204 +Pt -0.01115661 -0.00261513 15.0979325 +Pt 2.83847499 -0.00883759 14.90111649 +Pt 5.65905891 -0.0172531 14.92083711 +Pt 1.41911726 2.43623186 14.90831693 +Pt 4.23823624 2.41918137 14.9126183 +Pt 7.09097273 2.42367349 14.92173862 +Pt 2.81571999 4.88069521 14.90128307 +Pt 5.66968134 4.86762085 15.12371271 +Pt 8.51638032 4.8860334 14.90050813 +N 6.66237319 5.08872119 17.90325006 +C 5.56987268 4.88582284 17.13966415 +H 4.83945756 4.22071991 17.60333677 +H 4.7620305 6.05722598 17.19933002 +H 7.43771626 5.63396204 17.555201 +H 6.65706841 4.86825847 18.88873575 +O 4.95099635 8.01233198 17.9015612 +C 4.25251599 7.19453792 17.29912882 +H 3.17703638 7.04061298 17.51461936 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1108, +label = "CC[Pt] + C[Pt] <=> CC=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2078e-15,'m^2/(molecule*s)'), n=0.652144, Ea=(192.282,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03414, dn = +|- 0.00432519, dEa = +|- 0.0272399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01028618 1.63396241 12.60155772 +Pt 2.8223266 1.63697785 12.58495991 +Pt 5.65632414 1.63461118 12.60008192 +Pt 1.40238823 4.0892657 12.58404507 +Pt 4.25609642 4.0966887 12.63665409 +Pt 7.04465842 4.10091896 12.6520543 +Pt 2.82962181 6.54227205 12.61068715 +Pt 5.6504214 6.5273002 12.63619343 +Pt 8.48529296 6.53658323 12.59441765 +Pt -0.03086297 0.01456687 14.96744969 +Pt 2.81741576 0.00895543 14.90761468 +Pt 5.63483422 -0.00186992 14.92784322 +Pt 1.39938053 2.45734701 14.91929021 +Pt 4.22142671 2.44176367 14.91293052 +Pt 7.06537309 2.44137667 14.93563769 +Pt 2.79031703 4.89743688 14.91331852 +Pt 5.6304347 4.90713294 15.16951944 +Pt 8.48051021 4.90020642 14.93084941 +C 4.8570362 4.0868573 18.05253986 +C 5.57194426 5.11266383 17.19995337 +H 5.37965348 3.12573947 18.02370194 +H 3.8271322 3.92274274 17.7299829 +H 4.84395844 4.42173099 19.09909427 +H 6.57723933 5.34639998 17.56621619 +H 4.98576682 6.14512961 17.27079837 +C -0.03047457 0.07434261 17.89989055 +H 0.38568862 -0.26541148 18.84232638 +H -1.07952929 -0.13737213 17.73975668 +H 0.34155465 1.02675814 17.54773876 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1109, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.41309e-08,'m^2/(molecule*s)'), n=0.779055, Ea=(150.888,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04227, dn = +|- 0.00533364, dEa = +|- 0.0335911 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03752494 1.65213159 12.64376005 +Pt 2.75648695 1.60355209 12.54060936 +Pt 5.70154644 1.61945602 12.57853277 +Pt 1.44526765 4.12255727 12.61283115 +Pt 4.25727135 4.22836106 12.52855231 +Pt 7.0696783 4.10416557 12.64430493 +Pt 2.81055172 6.55794537 12.77475831 +Pt 5.70837956 6.54542393 12.81118026 +Pt 8.49626106 6.56854226 12.62230564 +Pt 0.02893466 0.06554349 15.0185525 +Pt 2.89032632 0.08193858 15.1683768 +Pt 5.71446195 0.00729117 15.10048576 +Pt 1.38537192 2.4796011 14.90214611 +Pt 4.19160312 2.57261456 14.56620777 +Pt 7.0832526 2.46747716 15.13326644 +Pt 2.81802175 4.95403746 15.30515335 +Pt 5.78348652 4.9537892 15.30700232 +Pt 8.55847797 4.92243451 14.87946285 +C 4.90643943 3.14139285 17.21401656 +C 6.29607217 3.43321672 16.75100182 +C 4.19440615 3.82107588 16.12113857 +H 4.65551446 3.38668341 18.25093176 +H 4.60640704 1.83450406 17.01885385 +H 7.0410121 3.70255321 17.5006603 +N 4.37549924 0.50588291 16.59989126 +C 4.36328926 -0.30668415 17.82763207 +H 5.26299533 -0.07905315 18.4114716 +H 3.47933802 -0.0465732 18.42080368 +H 4.34917274 -1.37727981 17.61219347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1110, +label = "C=CC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51449e-15,'m^2/(molecule*s)'), n=1.96561, Ea=(127.44,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04021, dn = +|- 0.00507906, dEa = +|- 0.0319878 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03123337 1.61931939 12.63764964 +Pt 2.85426247 1.64071028 12.63294031 +Pt 5.65103931 1.64353157 12.6550259 +Pt 1.41853921 4.07026779 12.55268113 +Pt 4.25965101 4.06794218 12.62758388 +Pt 7.07442297 4.06706609 12.62372997 +Pt 2.83391093 6.54347755 12.60701155 +Pt 5.64079326 6.51219204 12.64118911 +Pt 8.52070139 6.55354573 12.60286747 +Pt 0.09445888 -0.08318313 15.05895785 +Pt 2.82567123 -0.04745046 14.9201758 +Pt 5.61305552 -0.05738717 14.99152122 +Pt 1.38311824 2.45146566 14.88172624 +Pt 4.10904199 2.38959795 15.10224757 +Pt 7.13284325 2.52705727 15.06344985 +Pt 2.8089414 4.88697973 14.85662781 +Pt 5.6888527 4.9178768 15.05189206 +Pt 8.54050083 4.92114903 14.86206378 +C 5.16628198 2.76894283 16.996198 +C 3.80277089 2.66420803 17.27078725 +C 6.16770613 3.68116048 16.61643415 +H 5.93107803 1.5228397 17.12846814 +H 3.41417459 1.75193452 17.71214459 +H 3.21473187 3.56466312 17.44130703 +H 6.87991088 4.04036391 17.35881313 +O 8.42063462 0.15226686 18.03545747 +C 7.93506143 0.32585588 16.95605985 +C 6.73898595 0.90477734 16.35712144 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1111, +label = "[Pt]CCC=[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04773e-08,'m^2/(molecule*s)'), n=0.598549, Ea=(175.264,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0119, dn = +|- 0.00152442, dEa = +|- 0.00960078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,S} {13,D} +12 *4 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *2 X u0 p0 c0 {3,S} +12 *3 N u0 p1 c0 {13,T} +13 *5 X u0 p0 c0 {12,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00196275 1.63869471 12.64011677 +Pt 2.84729591 1.63298034 12.57915421 +Pt 5.70047774 1.61267017 12.65675147 +Pt 1.43840712 4.09213005 12.6121713 +Pt 4.27857333 4.07835474 12.59402663 +Pt 7.0772306 4.07325708 12.65196731 +Pt 2.83918014 6.54280782 12.60624543 +Pt 5.69878818 6.52751151 12.58242425 +Pt 8.54655898 6.5538954 12.63717162 +Pt 0.07977123 0.05890361 14.88958785 +Pt 2.90844199 0.00314148 14.90740555 +Pt 5.7306456 -0.00791279 15.21484711 +Pt 1.44526874 2.4451032 14.90217338 +Pt 4.28013388 2.40558851 14.88870329 +Pt 7.10014207 2.46936469 15.15908197 +Pt 2.80084783 4.83282039 14.92165538 +Pt 5.71056205 4.8968973 15.03725169 +Pt 8.49373277 4.89586191 14.91926755 +C 7.06625092 0.99056601 17.81214658 +C 6.87182605 2.39167822 17.23437958 +C 6.37830249 -0.15666136 17.09727912 +H 8.14656748 0.79003057 17.84843726 +H 6.7246446 0.99325427 18.85990924 +H 7.60468663 3.09119224 17.64183343 +H 5.86226816 2.76135382 17.42368216 +H 5.76038635 -0.82852441 17.69949061 +N 4.07782619 5.82754659 16.11713288 +H 3.30147029 6.28754551 16.90300317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1112, +label = "NC=[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49507e-13,'m^2/(molecule*s)'), n=1.55902, Ea=(102.114,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01568, dn = +|- 0.00200398, dEa = +|- 0.012621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05120235 1.63307497 12.67702235 +Pt 2.79701376 1.60903272 12.5865751 +Pt 5.65691963 1.61112742 12.61438716 +Pt 1.41908936 4.06049608 12.57777123 +Pt 4.24207557 4.11907245 12.54839299 +Pt 7.05164835 4.03986266 12.60289385 +Pt 2.80277284 6.55366545 12.67039002 +Pt 5.68703427 6.56498357 12.67418404 +Pt 8.47662677 6.51894738 12.60036429 +Pt 0.0189255 -0.05714159 14.9793066 +Pt 2.85943248 -0.03844482 15.13553473 +Pt 5.66342509 -0.15304463 15.00695652 +Pt 1.40078827 2.3931679 14.94602805 +Pt 4.18966973 2.49370891 14.77936794 +Pt 7.01492482 2.3560168 15.16236799 +Pt 2.82539871 4.84173698 14.93131066 +Pt 5.64278547 4.87739224 14.91878568 +Pt 8.47025112 4.76560026 14.84064452 +N 5.61092913 2.03520919 17.69990114 +C 6.61632149 2.55614338 17.07380903 +H 5.50250029 2.26339144 18.68537437 +H 4.87542892 1.19363064 17.16254383 +H 7.28883949 3.20695473 17.63983217 +N 4.35669513 0.09561511 16.58505957 +C 4.30656386 -0.91867999 17.64824879 +H 5.19905226 -0.81230134 18.278372 +H 3.41534268 -0.7487218 18.26461881 +H 4.27675369 -1.94497703 17.26424812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1113, +label = "CC(O)=[Pt] + NC#[Pt] <=> NC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4994e-06,'m^2/(molecule*s)'), n=0.342091, Ea=(53.5207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02348, dn = +|- 0.00299042, dEa = +|- 0.0188336 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02064183 1.63821405 12.66634503 +Pt 2.83501461 1.63687402 12.59593717 +Pt 5.68567998 1.62985381 12.68137348 +Pt 1.42901987 4.08036954 12.60574234 +Pt 4.22689622 4.08024486 12.61955648 +Pt 7.07651028 4.05099603 12.59342358 +Pt 2.82713559 6.53555026 12.60063679 +Pt 5.66064578 6.55306578 12.59433601 +Pt 8.51384148 6.55798255 12.6088751 +Pt 0.04582983 0.01918155 14.95306077 +Pt 2.8529399 -0.00134664 14.91925922 +Pt 5.6763783 -0.01843121 15.0889006 +Pt 1.42819516 2.4453018 14.93611871 +Pt 4.25688587 2.42595016 14.94066594 +Pt 7.06984592 2.49813439 15.28888442 +Pt 2.84752793 4.84974786 15.03637754 +Pt 5.68390706 4.89253042 14.86696385 +Pt 8.46558439 4.88444951 14.86056518 +O 7.07263133 1.58878873 17.97999342 +C 6.95071292 3.97016667 17.95826157 +C 7.03501958 2.59663375 17.30614664 +H 6.06338974 4.4935466 17.59248076 +H 6.9114934 3.85059866 19.04271043 +H 7.81599657 4.56962661 17.66567226 +H 7.88969945 -0.33483431 16.47950169 +N 10.67862301 6.02540358 17.72321901 +C 10.99687602 6.23302829 16.42178242 +H 10.83809328 5.11637439 18.13583841 +H 10.64758906 6.82781776 18.34087635 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1114, +label = "C=C(C)[Pt] + vacantX <=> C#CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.44475e-09,'m^2/(molecule*s)'), n=0.807255, Ea=(33.2594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03319, dn = +|- 0.00420681, dEa = +|- 0.0264944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *4 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,T} +5 *4 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00559177 1.63446691 12.62290958 +Pt 2.84772745 1.63650704 12.59189424 +Pt 5.69100719 1.63323808 12.63530535 +Pt 1.42564349 4.08855154 12.59139132 +Pt 4.26393905 4.08590859 12.59514478 +Pt 7.08651061 4.07328496 12.62526885 +Pt 2.84657731 6.54440935 12.61747633 +Pt 5.64396363 6.55887837 12.6444132 +Pt 8.50830515 6.55007848 12.59516694 +Pt 0.02959784 -0.00933947 15.08401385 +Pt 2.87138524 -0.00353958 14.93036302 +Pt 5.66738727 -0.0514942 15.00123916 +Pt 1.47222254 2.45288787 14.9080235 +Pt 4.27904283 2.44616634 14.92115768 +Pt 7.12224334 2.50013108 15.06930026 +Pt 2.86827133 4.87470065 14.91318781 +Pt 5.690142 4.9082605 14.9308148 +Pt 8.5265956 4.91824964 14.91993509 +C 7.23897583 2.78490254 18.12357152 +C 7.80199554 0.5758794 16.92249299 +C 7.4620589 1.89854206 16.94528289 +H 7.50334417 2.27461338 19.05473581 +H 6.18740154 3.09025808 18.1667335 +H 7.82680177 3.70227334 18.03116569 +H 6.37891196 0.0456782 16.50638153 +H 8.06259809 -0.02488576 17.79437851 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1115, +label = "NN[Pt] + C#[Pt] <=> NN=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.57738e-14,'m^2/(molecule*s)'), n=1.81023, Ea=(146.217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02981, dn = +|- 0.00378464, dEa = +|- 0.0238356 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *3 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00557062 1.63167169 12.62585631 +Pt 2.82799599 1.63442632 12.60600763 +Pt 5.68292153 1.64576103 12.63927229 +Pt 1.41778051 4.06263647 12.6322756 +Pt 4.24345989 4.08550662 12.59654388 +Pt 7.07797943 4.06495977 12.63309738 +Pt 2.8512916 6.53898261 12.6316712 +Pt 5.66073954 6.53958907 12.60566025 +Pt 8.49754577 6.53722032 12.57486166 +Pt -0.01285269 -0.05053785 15.02297374 +Pt 2.86088992 -0.02540102 14.94666026 +Pt 5.63493383 -0.01889859 14.91283495 +Pt 1.43228357 2.46555635 15.03294042 +Pt 4.22738188 2.4609697 14.92193747 +Pt 7.0367253 2.49240867 15.05404902 +Pt 2.81373295 4.89984414 14.94376336 +Pt 5.63699106 4.90392456 14.92538251 +Pt 8.48958585 4.93192588 14.92283249 +N 7.43948241 3.3473439 17.80139366 +N 7.31325162 2.25050917 17.06470717 +H 7.41254843 4.26480858 17.35465862 +H 7.93565241 3.26087254 18.68226864 +H 8.33089782 1.56514856 17.03575906 +C 9.46766704 1.04740406 16.37156104 +H 10.10155096 0.71213873 17.20358507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1116, +label = "CC(O)=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.80601e-09,'m^2/(molecule*s)'), n=0.568086, Ea=(112.465,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01928, dn = +|- 0.00246021, dEa = +|- 0.0154944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00872302 1.64948134 12.65196389 +Pt 2.83501051 1.63433395 12.60067368 +Pt 5.69291031 1.64669923 12.61701987 +Pt 1.43695097 4.0687422 12.61789089 +Pt 4.26029802 4.09831018 12.5793412 +Pt 7.09307793 4.0675591 12.64109223 +Pt 2.87536836 6.55222215 12.62135223 +Pt 5.6736921 6.55836907 12.61344037 +Pt 8.49527879 6.55098015 12.60005108 +Pt -0.0089724 0.0253872 15.05673421 +Pt 2.97249997 -0.04876679 14.99605034 +Pt 5.70309927 -0.0068552 14.90323465 +Pt 1.43742664 2.48178513 15.00016561 +Pt 4.24473694 2.49046949 14.86606422 +Pt 7.02085149 2.54282111 15.13814508 +Pt 2.85593986 4.92226977 14.93365218 +Pt 5.65460407 4.94865058 14.89556198 +Pt 8.55155984 4.92043715 14.916165 +O 5.83499017 1.94224437 17.65629243 +C 8.09590643 2.6362701 17.91889346 +C 6.95894979 2.43668847 17.10056878 +H 8.77744747 3.43438444 17.64662842 +H 7.97550706 2.47905791 18.99369792 +H 8.90100466 1.65028796 17.32885373 +H 5.9111778 1.94355245 18.62886506 +C 2.84065553 -0.00544257 18.09912583 +C 2.32685941 0.31290273 16.90345346 +C 1.18655732 0.99450216 16.42645106 +H 3.76563663 -0.55884907 18.19707776 +H 2.32400799 0.28702796 19.00976565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1117, +label = "[Pt]C=CC#[Pt] + O=CC=[Pt] <=> [Pt]C=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.20757e-15,'m^2/(molecule*s)'), n=1.56055, Ea=(17.7269,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01762, dn = +|- 0.00225046, dEa = +|- 0.0141733 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0277472 1.63789344 12.61136142 +Pt 2.85449878 1.61283531 12.63074862 +Pt 5.66308182 1.63203503 12.60986591 +Pt 1.46015193 4.13130804 12.59481753 +Pt 4.26382763 4.08671985 12.61070147 +Pt 7.097518 4.08566898 12.60714936 +Pt 2.8522806 6.55328019 12.66932209 +Pt 5.66842963 6.52723572 12.65447037 +Pt 8.46014809 6.56893375 12.65310973 +Pt -0.00388543 0.0470726 15.03759651 +Pt 2.80228016 -0.06404211 15.21905352 +Pt 5.64561128 -0.03937589 14.94055022 +Pt 1.4008243 2.48555816 14.82955242 +Pt 4.18254617 2.32379593 14.97916634 +Pt 7.08098294 2.37744603 15.05694697 +Pt 2.82633046 4.88061855 15.06516962 +Pt 5.79389921 4.85254672 14.99197926 +Pt 8.57912405 4.89756308 14.89138735 +C 4.78580322 3.20235661 16.83837891 +C 6.22714566 3.42164337 16.54716341 +C 4.25654428 4.49143826 16.35923485 +H 4.4200123 2.68111242 17.72345052 +H 6.89587225 3.74763256 17.34681419 +O 1.52396698 -1.08308957 18.7858456 +C 1.11412649 -0.9293144 17.67559731 +C 1.26732322 0.11650497 16.64744502 +H 0.29967133 -1.86798188 17.22060645 +H 1.35050392 1.06915809 17.1832006 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1118, +label = "C=CC[Pt] + [Pt]N=C <=> C=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11165e-10,'m^2/(molecule*s)'), n=1.81146, Ea=(195.997,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02359, dn = +|- 0.00300396, dEa = +|- 0.0189189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01719916 1.60960372 12.65039458 +Pt 2.83104117 1.62969788 12.58003589 +Pt 5.68741852 1.61027793 12.68254894 +Pt 1.39845621 4.06820394 12.56829005 +Pt 4.26254542 4.0702226 12.56309714 +Pt 7.08167176 4.06496192 12.60792649 +Pt 2.83046757 6.53662879 12.60419551 +Pt 5.65529153 6.5526755 12.60279322 +Pt 8.5269489 6.56611865 12.64918708 +Pt -0.01052536 -0.0481782 15.05464195 +Pt 2.80376751 0.00571656 14.93712732 +Pt 5.67660142 -0.01293774 15.13081795 +Pt 1.4023185 2.42893054 14.90611312 +Pt 4.21338714 2.438004 14.89694474 +Pt 7.054824 2.57254807 15.05419128 +Pt 2.81066564 4.82884297 14.82522318 +Pt 5.64323805 4.93227267 14.89250333 +Pt 8.49287749 4.92512387 14.90110051 +C 6.27665107 3.48091733 17.88577188 +C 7.08012051 2.55271164 17.09476701 +C 4.95514257 3.36393804 18.12837587 +H 6.82724161 4.29563336 18.35864813 +H 8.11524297 2.48249773 17.44085167 +H 6.58982268 1.37177226 17.20525043 +H 4.43231422 4.0756925 18.75527882 +H 4.3751714 2.5364558 17.72956449 +N 6.39635762 0.08064455 17.01310247 +C 7.67799135 -0.43273835 17.04571387 +H 8.36108642 0.03697048 17.76012768 +H 7.69462062 -1.52978104 17.08847809 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1119, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.36149e-13,'m^2/(molecule*s)'), n=1.64475, Ea=(174.193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0302, dn = +|- 0.00383311, dEa = +|- 0.0241408 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02091208 1.66302866 12.67537779 +Pt 2.87739029 1.67412265 12.67916238 +Pt 5.68262213 1.6470698 12.64322046 +Pt 1.42320985 4.0906871 12.57735774 +Pt 4.26016016 4.07396308 12.59876568 +Pt 7.10189707 4.06382693 12.60744905 +Pt 2.85499044 6.54999285 12.59137251 +Pt 5.67327336 6.59521883 12.57310346 +Pt 8.51515598 6.55856207 12.60748487 +Pt 0.12285921 -0.05050356 15.00603202 +Pt 2.86190959 -0.00373483 14.95105173 +Pt 5.65093675 -0.06660342 14.9394245 +Pt 1.41968035 2.48101484 14.92976718 +Pt 4.18904036 2.45345287 15.10306548 +Pt 7.08306345 2.5549009 15.26877623 +Pt 2.84171262 4.8787367 14.88087442 +Pt 5.7141596 4.98576479 14.7961385 +Pt 8.5260289 4.9143194 14.91179333 +N 5.46631191 2.74145181 16.65415564 +C 5.35207899 3.7647017 17.71525557 +H 6.2763689 3.78256523 18.29990461 +H 5.17041079 4.76459435 17.31319163 +H 4.51540642 3.49123126 18.36626798 +O 6.97880672 0.04024313 18.46121434 +C 6.69227847 0.65903165 17.4746454 +C 7.14332322 0.69206993 16.07414804 +H 5.82259594 1.59846708 17.36760959 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1120, +label = "O=C=C[Pt] + N=[Pt] <=> O=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.25133e-07,'m^2/(molecule*s)'), n=0.673779, Ea=(192.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03966, dn = +|- 0.0050113, dEa = +|- 0.031561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02087498 1.65178848 12.61709456 +Pt 2.84001502 1.68393728 12.59166733 +Pt 5.65114719 1.65564252 12.61487163 +Pt 1.39053384 4.12364517 12.65046331 +Pt 4.27491094 4.11032044 12.67315311 +Pt 7.07868472 4.09218092 12.63148751 +Pt 2.8332164 6.54806452 12.57684705 +Pt 5.65118773 6.52000627 12.60100735 +Pt 8.49148476 6.54144165 12.58988426 +Pt 0.00323492 -0.0019594 14.91743502 +Pt 2.80582472 0.08455234 14.8295553 +Pt 5.67871772 -0.00757058 14.88416934 +Pt 1.40625851 2.45485115 14.94551449 +Pt 4.14018604 2.42540579 15.05924196 +Pt 7.13529636 2.36549627 14.98148632 +Pt 2.82919804 4.93723492 14.9267242 +Pt 5.62306758 4.94213504 15.10396534 +Pt 8.58556103 4.91282832 15.0089004 +O 4.38387612 2.18273259 18.01830336 +C 5.99250208 3.20500698 16.40624432 +C 4.85378798 2.54405644 16.98402252 +H 6.73832658 4.10340446 16.97209828 +N 7.24764497 5.26755433 16.48491583 +H 7.22271921 6.13859982 17.03120627 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1121, +label = "O=CC=[Pt] + OC=[Pt] <=> O=CC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67163e-12,'m^2/(molecule*s)'), n=1.2569, Ea=(46.1162,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04121, dn = +|- 0.0052023, dEa = +|- 0.032764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03252724 1.61120919 12.66708453 +Pt 2.8214575 1.62146933 12.565493 +Pt 5.66775051 1.62940062 12.60882868 +Pt 1.39832396 4.0831354 12.6050698 +Pt 4.23080919 4.07650689 12.56844841 +Pt 7.08098038 4.06687456 12.60263291 +Pt 2.8477605 6.54555855 12.6514923 +Pt 5.63533206 6.54788021 12.61367045 +Pt 8.49062654 6.50738522 12.61680431 +Pt -0.02579097 -0.03139029 15.1637507 +Pt 2.82264295 -0.00438818 14.9045864 +Pt 5.62864643 -0.01020639 14.91853541 +Pt 1.42389055 2.42134115 14.8843838 +Pt 4.20931613 2.42746263 14.89374059 +Pt 7.03462037 2.44444382 15.04158341 +Pt 2.81923517 4.86327328 14.91237888 +Pt 5.63071328 4.87916019 14.85087306 +Pt 8.48676892 4.89888824 14.98376368 +O 8.40613779 4.72696298 17.11391181 +C 7.56389535 3.89520273 17.62689984 +C 6.93689156 2.8011697 17.03611898 +H 7.38987893 4.05767819 18.70113534 +H 6.05934039 2.42172391 17.56228729 +O -0.15295484 0.7213647 17.9631629 +C 0.16385587 -0.13460747 17.07856144 +H 0.60323817 -1.0412248 17.51015251 +H -0.63952684 1.6303034 17.5579656 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1122, +label = "CC[Pt] + O=C(O)O[Pt] <=> CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.8301e-19,'m^2/(molecule*s)'), n=2.76127, Ea=(129.399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03171, dn = +|- 0.00402143, dEa = +|- 0.0253269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01942388 1.63094773 12.59598888 +Pt 2.85084808 1.64142186 12.57676185 +Pt 5.68407341 1.64085911 12.58975632 +Pt 1.43110368 4.09089638 12.57505448 +Pt 4.28216735 4.10095754 12.62506282 +Pt 7.07432131 4.10857539 12.6526273 +Pt 2.8555032 6.54641537 12.5979227 +Pt 5.67347299 6.52292246 12.64465579 +Pt 8.51296471 6.53954858 12.5822449 +Pt 0.03695691 0.044716 14.93215134 +Pt 2.90265392 0.02552884 14.89253528 +Pt 5.70004371 0.01319719 14.91068385 +Pt 1.48542398 2.47841618 14.90833172 +Pt 4.29056021 2.45239163 14.90782107 +Pt 7.13444728 2.45911595 14.91512521 +Pt 2.87925434 4.90356224 14.89879766 +Pt 5.77147403 4.8798224 15.16072943 +Pt 8.58829114 4.91719206 14.92444814 +C 5.31981313 3.86351 18.04724093 +C 5.90386418 4.91903403 17.15855501 +H 5.95246665 2.96461962 18.04074763 +H 4.30180045 3.5828784 17.77277999 +H 5.32012932 4.2356249 19.08174658 +H 6.88536167 5.26053036 17.50342878 +H 5.1170463 6.10344653 17.2567644 +O 1.46110233 0.25971158 19.06300073 +O 0.18698112 -0.27417739 17.31297168 +O 0.0479858 1.81702413 18.1674385 +C 0.51839474 0.69488419 18.17006025 +H 1.64796526 1.00929095 19.65038727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1123, +label = "CCO[Pt] + [Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75929e-09,'m^2/(molecule*s)'), n=-0.1278, Ea=(26.1961,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00598, dn = +|- 0.000767595, dEa = +|- 0.0048343 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {9,S} {10,vdW} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 {1,vdW} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02480796 1.66647399 12.60523749 +Pt 2.8049957 1.65921782 12.57622866 +Pt 5.65454251 1.67181492 12.60775 +Pt 1.40097673 4.11471035 12.58458491 +Pt 4.23327884 4.12323912 12.6125666 +Pt 7.06005148 4.11338953 12.62150294 +Pt 2.81242264 6.57304823 12.60120206 +Pt 5.63712039 6.53386464 12.65978372 +Pt 8.4781752 6.57385544 12.59189397 +Pt -0.05827506 0.10696082 14.93843685 +Pt 2.79743991 0.09117248 14.92092934 +Pt 5.61726322 0.07779775 14.9342866 +Pt 1.37027261 2.52707043 14.9252058 +Pt 4.17781124 2.50084583 14.88709015 +Pt 7.04163639 2.52358157 15.01778332 +Pt 2.77034194 4.97983565 14.91451523 +Pt 5.60386373 5.02582702 15.03176792 +Pt 8.47153685 4.98578112 14.89963272 +O 5.66686591 4.38578966 17.03059479 +C 6.18376176 5.25627858 18.04564989 +C 5.1330917 6.25543735 18.51121744 +H 6.47016393 4.59267806 18.87299439 +H 7.09212469 5.76812325 17.70254551 +H 4.87445771 6.95613268 17.71123734 +H 4.22384063 5.73697798 18.82410277 +H 5.51616484 6.83347596 19.35746466 +H 6.60351847 3.18637073 16.43657714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1124, +label = "CN[Pt] + NN[Pt] <=> CN=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.72806e-13,'m^2/(molecule*s)'), n=1.45319, Ea=(65.6179,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02033, dn = +|- 0.00259262, dEa = +|- 0.0163283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02581187 1.62645145 12.64553701 +Pt 2.81896313 1.63006618 12.58268328 +Pt 5.66863774 1.64683612 12.65849536 +Pt 1.39797739 4.08399657 12.5762901 +Pt 4.23218398 4.0844841 12.59192435 +Pt 7.06806563 4.05260522 12.63720963 +Pt 2.82947505 6.54983735 12.62422226 +Pt 5.63604897 6.5453805 12.61081819 +Pt 8.47670521 6.5347573 12.56867442 +Pt -0.01701308 -0.03301234 15.01652826 +Pt 2.80950074 0.00078194 14.92038999 +Pt 5.58062467 -0.03064304 14.91252581 +Pt 1.39602596 2.45906229 14.8947454 +Pt 4.16382561 2.45761371 14.92700386 +Pt 6.95814688 2.48575354 15.08979852 +Pt 2.77723433 4.88891741 14.90333764 +Pt 5.6155587 4.91968828 14.90560409 +Pt 8.46285304 4.92325206 14.91286655 +N 7.16965994 2.28597033 16.99409796 +C 6.41486518 3.00642148 17.98278048 +H 6.65147451 4.08091722 17.96879378 +H 5.32982528 2.90988338 17.82613522 +H 6.66126875 2.6066362 18.97436936 +H 7.86908665 1.1706337 17.22641536 +N 7.83403639 -0.89766256 17.9020578 +N 8.45558442 0.10848235 17.11979216 +H 6.86493546 -0.97261201 17.59447766 +H 8.27752324 -1.7999746 17.72797501 +H 9.42433506 0.17471419 17.43038495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1125, +label = "[Pt]CCC=[Pt] + C=C=C[Pt] <=> [Pt]CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41891e-15,'m^2/(molecule*s)'), n=1.31883, Ea=(143.646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04121, dn = +|- 0.00520301, dEa = +|- 0.0327684 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02146971 1.59469947 12.67238571 +Pt 2.87864228 1.64287408 12.60380544 +Pt 5.67449023 1.64445672 12.73653177 +Pt 1.41057873 4.08350018 12.56647977 +Pt 4.2734554 4.06986769 12.5633083 +Pt 7.06777401 4.08490746 12.625611 +Pt 2.8390756 6.56068157 12.60927216 +Pt 5.66013418 6.56676728 12.64227178 +Pt 8.53955532 6.58041617 12.64082352 +Pt 0.04451625 0.04081007 15.20910568 +Pt 2.85800403 0.00914284 14.92271627 +Pt 5.64482566 -0.05124417 15.14378335 +Pt 1.44880932 2.44375734 14.84523087 +Pt 4.26267175 2.41019233 15.13558132 +Pt 7.14267458 2.56156279 15.12817859 +Pt 2.81256682 4.82403867 14.80408178 +Pt 5.68079554 4.88490391 14.97296366 +Pt 8.49870344 4.9207664 14.88534694 +C 6.97998835 1.24111988 17.71236864 +C 7.44474865 2.60113245 17.19671148 +C 6.97613443 0.23616849 16.57174848 +H 7.61863876 0.88940211 18.5345787 +H 5.95684117 1.28012823 18.09930432 +H 8.51338933 2.73979218 17.36204081 +H 6.90352987 3.44448918 17.62555257 +H 7.2724316 -0.89297417 17.2283344 +C 4.06060772 3.43444157 16.98771168 +C 4.10319886 4.78540164 16.38444024 +C 4.23661681 6.12411909 16.88872572 +H 4.88768622 3.19392171 17.65345002 +H 3.0985842 3.17684381 17.43532445 +H 4.85362478 6.40580405 17.74352714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1126, +label = "O=C(O)[Pt] + [Pt]C=N <=> OC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.25215e-12,'m^2/(molecule*s)'), n=1.16329, Ea=(166.541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01873, dn = +|- 0.00239126, dEa = +|- 0.0150601 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,D} {8,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *2 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02079539 1.65245939 12.57777457 +Pt 2.86722266 1.66866833 12.63203704 +Pt 5.66467613 1.66052049 12.63601004 +Pt 1.43504758 4.1085018 12.58016114 +Pt 4.26305579 4.06273476 12.65814244 +Pt 7.0919714 4.10662476 12.57059039 +Pt 2.82188658 6.57922546 12.63208512 +Pt 5.67259249 6.55900053 12.57779319 +Pt 8.51187877 6.57044871 12.6029643 +Pt 0.05799964 0.05422933 14.93398139 +Pt 2.81055256 0.05150988 14.90746885 +Pt 5.76880644 0.00552768 14.99364115 +Pt 1.41578527 2.52029979 14.91055956 +Pt 4.26041032 2.54199649 15.20277146 +Pt 7.14373338 2.51739155 14.88135846 +Pt 2.86142312 4.96209453 14.9084483 +Pt 5.71603159 4.98208431 14.89803601 +Pt 8.52116954 4.93793619 14.89080193 +O 3.53989843 3.53825043 17.88920853 +O 5.78351239 3.15778851 17.72924528 +C 4.65494942 2.96278089 17.33046698 +H 3.85762061 4.13475102 18.59287993 +N 5.08447629 0.32098714 16.91984125 +C 4.10995382 1.22774579 16.85483381 +H 3.20918547 1.12434339 17.45948679 +H 4.85166788 -0.51707296 17.45136968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1127, +label = "CN=[Pt] + vacantX <=> [Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20504e-08,'m^2/(molecule*s)'), n=0.871688, Ea=(114.828,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05418, dn = +|- 0.00679799, dEa = +|- 0.0428136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {7,S} +7 *5 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01093 1.62711409 12.58374524 +Pt 2.87012275 1.63909798 12.65876286 +Pt 5.66421192 1.64554262 12.61886735 +Pt 1.40796693 4.07780664 12.58554722 +Pt 4.24248653 4.08776861 12.60072348 +Pt 7.06854471 4.07702891 12.61977139 +Pt 2.83363792 6.54735859 12.58552442 +Pt 5.67601654 6.49928295 12.65891042 +Pt 8.49376825 6.53648163 12.5918513 +Pt -0.01019656 0.0011417 14.93706119 +Pt 2.81849038 0.00345861 14.95748218 +Pt 5.62856356 0.00781502 14.90959712 +Pt 1.40600206 2.45472439 14.9373435 +Pt 4.17429422 2.47281288 15.03863804 +Pt 7.18022716 2.38899146 14.95979778 +Pt 2.74594197 4.95051839 14.88135361 +Pt 5.60630256 4.94851066 15.04151136 +Pt 8.46791389 4.92349834 14.91081127 +N 5.04996835 3.61568627 16.4710146 +C 5.90731122 3.11636558 17.36576792 +H 6.538811 3.82309919 17.90394614 +H 5.60692987 2.21475615 17.89970345 +H 7.07850897 2.43520976 16.61042185 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1128, +label = "NN=[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17406e-13,'m^2/(molecule*s)'), n=1.46171, Ea=(117.882,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03319, dn = +|- 0.00420703, dEa = +|- 0.0264958 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00418826 1.62835433 12.60465798 +Pt 2.84666421 1.6358726 12.61430072 +Pt 5.67143039 1.61603295 12.62593456 +Pt 1.42310215 4.08163899 12.5886218 +Pt 4.26248927 4.08758123 12.60316848 +Pt 7.07732681 4.08759653 12.60297756 +Pt 2.81642105 6.54667325 12.64282912 +Pt 5.66802352 6.50305807 12.61851792 +Pt 8.51928849 6.54731497 12.63029864 +Pt 0.03220702 -0.01806914 14.93333686 +Pt 2.81887107 -0.01752336 14.92649425 +Pt 5.68838252 -0.0384822 15.15531647 +Pt 1.42267868 2.44248901 14.9222183 +Pt 4.15434316 2.40703336 14.91712069 +Pt 7.18849377 2.42678927 14.92237758 +Pt 2.83080961 4.90086388 14.91149181 +Pt 5.68378386 4.97561898 15.08409173 +Pt 8.53040384 4.90921074 14.90593568 +N 5.60235611 2.71824609 17.38440285 +N 5.63510275 3.09884629 16.12539793 +H 6.43194351 3.04257073 17.89679907 +H 5.59648773 1.46431682 17.35653676 +O 4.59858953 -0.4843548 17.86426125 +C 5.64586704 0.05294934 17.18330791 +H 6.56831975 -0.2491336 17.69065932 +H 3.76998082 -0.29445513 17.37588176 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1129, +label = "N[Pt] + O=C=C=[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45847e-08,'m^2/(molecule*s)'), n=0.91807, Ea=(179.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02748, dn = +|- 0.00349299, dEa = +|- 0.0219987 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03263693 1.65044926 12.64865394 +Pt 2.80558986 1.61525178 12.59148294 +Pt 5.66991343 1.6485 12.59114504 +Pt 1.40295473 4.10832481 12.61319945 +Pt 4.26941278 4.11908882 12.59952961 +Pt 7.08345234 4.09608426 12.63235667 +Pt 2.83564694 6.54455116 12.57610768 +Pt 5.66918469 6.51475729 12.67470127 +Pt 8.48374547 6.55252298 12.61271419 +Pt -0.00343523 0.01113755 14.92550989 +Pt 2.8250175 0.13519747 15.05742594 +Pt 5.70566652 0.02262148 14.88486048 +Pt 1.43399881 2.4903648 14.94096992 +Pt 4.18563582 2.46360293 14.83202597 +Pt 7.14523001 2.40006551 15.00961096 +Pt 2.85985788 4.93199818 14.9175264 +Pt 5.63365845 4.94202871 15.11621737 +Pt 8.62413478 4.93182756 14.96779727 +N 6.20091998 3.38663328 16.4984487 +H 5.44041573 2.96630359 17.04721914 +H 6.94966252 4.43069898 16.97170021 +O 7.44609397 7.41319791 18.02073592 +C 7.3551617 6.83223361 16.98425805 +C 7.33470201 5.5199766 16.39514488 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1130, +label = "NC=[Pt] + O=C[Pt] <=> O=C=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55367e-18,'m^2/(molecule*s)'), n=2.66132, Ea=(57.7415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03496, dn = +|- 0.00442723, dEa = +|- 0.0278825 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00472137 1.62013972 12.65223272 +Pt 2.83596704 1.62315741 12.57977283 +Pt 5.6865054 1.63401445 12.63268588 +Pt 1.42083246 4.0819503 12.58189165 +Pt 4.24999061 4.07925574 12.59193879 +Pt 7.08404756 4.05088267 12.62935871 +Pt 2.85779113 6.54297138 12.63471045 +Pt 5.64877772 6.54152337 12.62746862 +Pt 8.49777261 6.52944279 12.57323517 +Pt 0.02930466 -0.07953327 15.09472732 +Pt 2.86524513 -0.02373275 14.91687393 +Pt 5.64443786 -0.03699359 14.91170859 +Pt 1.42928948 2.4374787 14.89484338 +Pt 4.22919612 2.42860623 14.90620266 +Pt 7.05923233 2.45385442 15.1059751 +Pt 2.82322591 4.85753825 14.9183867 +Pt 5.68131747 4.87570999 14.90909591 +Pt 8.51058571 4.89757583 14.91646315 +N 6.02782137 2.3764095 17.89156114 +C 7.15203519 2.39411063 17.13607435 +H 6.02709309 2.72062187 18.84029226 +H 5.17861708 1.95333837 17.54347547 +H 7.9482239 2.99019184 17.58806735 +O 0.29257383 -0.53885133 18.02653492 +C -0.03162522 0.0504707 17.05171727 +H -0.68636175 1.17507837 17.20387087 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1131, +label = "CCC(=O)[Pt] + C=C=C[Pt] <=> C=C=CC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11163e-19,'m^2/(molecule*s)'), n=1.96627, Ea=(108.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02311, dn = +|- 0.0029435, dEa = +|- 0.0185381 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 *2 C u0 p0 c0 {13,D} {14,S} {17,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {11,D} {12,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *2 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0166353 1.58540323 12.62724112 +Pt 2.83413729 1.6299917 12.5706673 +Pt 5.65555083 1.65041857 12.55503895 +Pt 1.45709438 4.08640817 12.61893194 +Pt 4.23967074 4.11479626 12.68750778 +Pt 7.0359931 4.10467128 12.6275977 +Pt 2.84848902 6.53103082 12.61951196 +Pt 5.64199068 6.51576025 12.6698767 +Pt 8.48631715 6.52931204 12.55475554 +Pt -0.05175032 0.08254714 15.1253483 +Pt 2.86347121 0.01671798 14.8811859 +Pt 5.61631385 0.03052882 14.82545314 +Pt 1.4367435 2.4379827 14.92500376 +Pt 4.2488276 2.42747573 14.89347855 +Pt 7.10398009 2.43128516 14.86756548 +Pt 2.79040892 4.86601298 15.11019969 +Pt 5.83977801 4.83445604 15.19454452 +Pt 8.53955458 4.88511495 14.86371767 +O 4.98549548 3.47785676 17.73349455 +C 7.05961197 4.63204034 18.20359198 +C 7.85619381 3.37899959 18.58443282 +C 5.80104709 4.30713408 17.39966381 +H 6.70328174 5.13211884 19.11376067 +H 7.67250023 5.3414478 17.64649882 +H 8.24718341 2.87975929 17.69554264 +H 8.70125755 3.66853809 19.21460675 +H 7.23478264 2.67486789 19.13868014 +C 2.57217024 5.54297405 17.21359544 +C 3.71403004 6.11616389 16.62874378 +C 5.10566212 5.9964056 16.74214137 +H 2.73278179 4.7507922 17.94179535 +H 1.64224 6.09228176 17.28681903 +H 5.67431643 6.64034271 17.40574815 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1132, +label = "CC=[Pt] + O[Pt] <=> CC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.85007e-19,'m^2/(molecule*s)'), n=2.47213, Ea=(17.1028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02244, dn = +|- 0.00285942, dEa = +|- 0.0180085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0533016 1.63406357 12.61146049 +Pt 2.82388301 1.64684252 12.65195847 +Pt 5.62973908 1.62392463 12.63046272 +Pt 1.37754991 4.07308846 12.58564741 +Pt 4.21863532 4.08815954 12.5993104 +Pt 7.03797241 4.08364998 12.60185633 +Pt 2.7827708 6.54137972 12.61404949 +Pt 5.62699025 6.5194697 12.60276213 +Pt 8.47413214 6.54812885 12.63128765 +Pt -0.07480494 -0.0191984 14.91789963 +Pt 2.6973021 -0.04807872 14.92412925 +Pt 5.56532131 -0.05971161 15.03247218 +Pt 1.29090119 2.43073658 14.93350251 +Pt 4.07168381 2.39814815 14.98834341 +Pt 7.00758252 2.42373671 15.01225718 +Pt 2.72242554 4.89011407 14.89127376 +Pt 5.56370056 4.91399765 15.04081692 +Pt 8.42082484 4.88038265 14.89895276 +C 6.00873917 3.44590591 17.72125257 +C 5.6591379 3.2944449 16.2530961 +H 6.97955661 3.93609088 17.81906808 +H 5.25432944 4.0524631 18.23360983 +H 6.04880835 2.45894375 18.19173598 +H 4.4784895 2.63405017 16.57304125 +O 5.53105473 -0.00326166 17.06382704 +H 6.22137874 -0.62194797 17.35742775 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1133, +label = "OC[Pt] + [Pt]N=O <=> C=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60152e-12,'m^2/(molecule*s)'), n=1.51808, Ea=(226.08,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06634, dn = +|- 0.00827511, dEa = +|- 0.0521164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02169227 1.628088 12.57404826 +Pt 2.80506894 1.61400759 12.60781368 +Pt 5.63317524 1.62997781 12.59112322 +Pt 1.39695085 4.08500181 12.57047612 +Pt 4.24781598 4.10495318 12.63799508 +Pt 7.03996791 4.09232825 12.62182577 +Pt 2.80801478 6.53327055 12.58536329 +Pt 5.65903712 6.52559511 12.68442697 +Pt 8.45723624 6.54220762 12.61876021 +Pt -0.09715253 0.00917786 14.91132175 +Pt 2.74501578 -0.00949293 15.06414182 +Pt 5.60720915 -0.01071268 14.91572465 +Pt 1.34129749 2.45453525 14.90275566 +Pt 4.17274074 2.42128982 14.90977181 +Pt 7.03332058 2.42025471 14.89797331 +Pt 2.7359153 4.89323318 14.92072617 +Pt 5.58120178 4.86585148 15.12009788 +Pt 8.45645946 4.87728035 14.90780663 +O 7.22917278 6.02712537 17.92164646 +C 5.41894929 4.68415817 16.99556346 +H 4.77042008 5.33734428 17.57516427 +H 5.86990434 3.85610495 17.53798111 +H 7.91855888 5.66457977 17.32192462 +O 1.91510581 0.67706841 17.8848992 +N 2.73340185 0.08336311 17.26314253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1134, +label = "C=C=C[Pt] + vacantX <=> C=C=C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.61156e-13,'m^2/(molecule*s)'), n=1.01571, Ea=(-12.036,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.00227194, dEa = +|- 0.0143086 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {1,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00089681 1.63391942 12.58647647 +Pt 2.8672908 1.65246656 12.62866748 +Pt 5.65139487 1.6430539 12.6319279 +Pt 1.38892314 4.09307876 12.59683172 +Pt 4.24892265 4.09299651 12.62219957 +Pt 7.0613194 4.08815232 12.6257853 +Pt 2.82423985 6.5495653 12.57448685 +Pt 5.66426325 6.51740163 12.63520722 +Pt 8.48381655 6.52689626 12.60536371 +Pt -0.01988892 0.02466178 14.92046527 +Pt 2.83240943 0.04243002 14.93929954 +Pt 5.63226398 -0.03269537 14.9147141 +Pt 1.43383111 2.45285083 14.91174915 +Pt 4.21531676 2.44823261 15.07308836 +Pt 7.17993392 2.37506576 14.93710524 +Pt 2.7541211 4.94347425 14.86916393 +Pt 5.58788116 5.07615739 15.05869234 +Pt 8.43945214 4.90801182 15.01584209 +C 4.37385063 3.05061999 17.15400064 +C 5.47823325 3.68186 16.52678849 +C 6.86691262 3.55419572 16.5082276 +H 4.57516409 2.21144544 17.81628914 +H 3.49571287 3.63869756 17.39238864 +H 7.5130098 3.72525621 17.36480019 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1135, +label = "C=C=C[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49742e-20,'m^2/(molecule*s)'), n=2.58977, Ea=(192.448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02474, dn = +|- 0.00314816, dEa = +|- 0.019827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01796082 1.72236103 12.75634341 +Pt 2.81362869 1.66496483 12.5955014 +Pt 5.69894762 1.65550606 12.57243218 +Pt 1.41949092 4.10360483 12.64804841 +Pt 4.2192617 4.14268105 12.58922804 +Pt 7.06869446 4.07589604 12.62586604 +Pt 2.84567651 6.53891515 12.66008066 +Pt 5.64916921 6.58650002 12.5684244 +Pt 8.4823537 6.54949509 12.56571814 +Pt 0.02040665 0.09141014 14.96512111 +Pt 2.81431707 0.0543915 14.90549727 +Pt 5.59783412 0.07320797 14.85347734 +Pt 1.48823866 2.50655685 15.2173796 +Pt 4.30100301 2.5153048 14.79535397 +Pt 7.03649498 2.45513294 15.25291079 +Pt 2.72037645 5.1215585 15.14387778 +Pt 5.65666432 5.0270791 14.8510785 +Pt 8.41690896 4.95248949 14.88129612 +C 2.12471328 4.67593521 17.24653148 +C 2.62029526 3.47251327 16.65862555 +C 4.06555193 3.27666488 16.66196103 +H 1.06173645 4.83348302 17.37605404 +H 2.76404439 5.22388944 17.93717927 +H 4.60235618 4.16779966 17.00596784 +O 7.55517265 2.83015667 19.18019979 +C 6.49128892 2.22124774 17.17070306 +C 7.03531817 3.19882383 18.13253096 +H 6.47245482 1.19370984 17.54384425 +H 4.99685224 2.48128297 17.16520671 +H 6.97697016 4.27122291 17.86523135 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1136, +label = "C=CC#[Pt] + O=CC#[Pt] <=> C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.36188e-15,'m^2/(molecule*s)'), n=2.58593, Ea=(188.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02249, dn = +|- 0.00286594, dEa = +|- 0.0180496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00399331 1.59392774 12.60317741 +Pt 2.8384125 1.61155966 12.57286772 +Pt 5.66315471 1.60293826 12.58437894 +Pt 1.39200718 4.0825667 12.62257362 +Pt 4.27420078 4.08198206 12.65745346 +Pt 7.06929181 4.06373612 12.62838103 +Pt 2.84094839 6.51595621 12.61766486 +Pt 5.65552309 6.50260578 12.61873097 +Pt 8.48904151 6.50062961 12.62660758 +Pt -0.07135337 -0.04779254 15.04130188 +Pt 2.85481322 -0.00139599 14.92282387 +Pt 5.65172845 -0.07674489 14.9268226 +Pt 1.43214597 2.41427945 14.89778936 +Pt 4.22468122 2.37740965 14.902338 +Pt 7.07200912 2.32792359 14.90600193 +Pt 2.80431556 4.82308819 14.9348379 +Pt 5.65727444 4.72180777 15.20746075 +Pt 8.52819627 4.81261435 15.10809392 +C 7.29241735 3.34777258 17.5755954 +C 6.23232383 2.77031785 18.17774828 +C 7.21459024 4.40466188 16.55467314 +H 8.30084107 3.08590709 17.8913484 +H 5.21491935 3.02847401 17.90739768 +H 6.37505491 2.01955628 18.94469888 +O 5.97626488 6.98363466 18.54000897 +C 6.14952382 6.51716751 17.46040501 +C 5.66757892 6.55639799 16.09863513 +H 7.07185653 5.52081202 17.27223643 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1137, +label = "NC=[Pt] + OC=[Pt] <=> NC#[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2015e-19,'m^2/(molecule*s)'), n=2.66719, Ea=(150.161,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02118, dn = +|- 0.00269985, dEa = +|- 0.0170036 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *4 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01791873 1.63696529 12.65948553 +Pt 2.83137723 1.6388772 12.581248 +Pt 5.68008928 1.64853449 12.62591379 +Pt 1.41448618 4.09406366 12.58345443 +Pt 4.24724002 4.09409716 12.59041641 +Pt 7.07959634 4.06576034 12.63393487 +Pt 2.84569826 6.55435944 12.62885836 +Pt 5.63847346 6.56685408 12.63253878 +Pt 8.48917998 6.5418125 12.57470596 +Pt 0.05639656 -0.02978786 15.11184342 +Pt 2.87080912 0.01215874 14.92533049 +Pt 5.65669711 -0.0043112 14.91012236 +Pt 1.4377463 2.46427406 14.90002717 +Pt 4.21765862 2.46699495 14.90872977 +Pt 7.05745169 2.52789559 15.07702699 +Pt 2.82717473 4.90245641 14.9197008 +Pt 5.66486532 4.93491946 14.90732513 +Pt 8.5241972 4.95051725 14.92141765 +N 6.48751248 3.02107657 17.94569165 +C 7.01951342 2.35053053 16.95810955 +H 6.58475841 2.71678713 18.90684947 +H 5.93058036 3.86068651 17.77077606 +H 7.76992374 1.06166401 17.26051195 +O -0.41192025 -1.01790143 17.87591131 +C 0.03095983 0.07930861 17.16483704 +H 0.98139263 0.39921486 17.60554417 +H -1.17010394 -1.40676513 17.39703482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1138, +label = "CCO[Pt] + vacantX <=> C=O + C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21745e-13,'m^2/(molecule*s)'), n=1.6119, Ea=(127.905,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07628, dn = +|- 0.00947063, dEa = +|- 0.0596458 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {2,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {1,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *3 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02409914 1.65848782 12.64790057 +Pt 2.82223493 1.65337432 12.57633409 +Pt 5.66231658 1.66299828 12.61389307 +Pt 1.40925961 4.11406211 12.58129645 +Pt 4.23840337 4.10954428 12.59398946 +Pt 7.06873994 4.08896362 12.62228075 +Pt 2.83991871 6.56817693 12.61763827 +Pt 5.63779849 6.57244334 12.61229943 +Pt 8.48085457 6.55649005 12.5738295 +Pt -0.00315163 -0.01667059 15.01814433 +Pt 2.83318848 0.04912467 14.91150308 +Pt 5.61943782 0.03363626 14.89063073 +Pt 1.41757675 2.51990466 14.89143002 +Pt 4.19950469 2.50178268 14.90698718 +Pt 7.02812909 2.57220854 15.01652902 +Pt 2.79955623 4.9363242 14.92655898 +Pt 5.64363245 4.96216418 14.91840836 +Pt 8.48739135 4.97299982 14.92235189 +O 6.76007396 2.42158195 17.17112918 +C 7.7412228 2.12717095 17.96468004 +C 8.3722052 0.3269227 17.29798181 +H 8.67744741 2.69474974 17.90026103 +H 7.44968785 1.82130779 18.97450298 +H 7.35170788 -0.01992326 17.33654496 +H 9.10493756 -0.21327836 17.88854381 +H 8.78793486 1.13395368 16.67362224 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1139, +label = "CN[Pt] + NC=[Pt] <=> CN=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.90167e-14,'m^2/(molecule*s)'), n=1.82604, Ea=(134.268,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02695, dn = +|- 0.00342602, dEa = +|- 0.021577 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03579213 1.62833329 12.65243757 +Pt 2.846911 1.62887788 12.59762449 +Pt 5.67113722 1.6410776 12.63764686 +Pt 1.44224201 4.06816306 12.56857455 +Pt 4.27300064 4.06088643 12.64618075 +Pt 7.08512239 4.0774737 12.59881026 +Pt 2.8391929 6.52576492 12.58390602 +Pt 5.64970311 6.48925721 12.65198251 +Pt 8.49967918 6.5504153 12.5679715 +Pt 0.01274823 -0.02053779 14.96026526 +Pt 2.82749195 -0.04503414 14.91696208 +Pt 5.70916733 -0.00379355 14.90416621 +Pt 1.40576309 2.42654265 14.91210263 +Pt 4.11064312 2.33711101 15.00716813 +Pt 7.1531014 2.4687417 15.05313403 +Pt 2.88009964 4.89807759 14.9116631 +Pt 5.73680654 4.91623574 15.06012691 +Pt 8.61074244 4.94317844 14.83157212 +N 6.39288131 3.65345949 16.5574875 +C 7.20892583 4.12421881 17.67660356 +H 8.11098259 4.65121148 17.3403764 +H 6.61147922 4.80947172 18.28863132 +H 7.50679847 3.26270891 18.28583692 +H 5.25215286 2.99943572 16.96426438 +N 3.22022421 2.82925078 17.86044492 +C 4.2262849 2.28196059 17.12221368 +H 2.65886714 2.25858616 18.47773812 +H 2.79504151 3.69265994 17.54730174 +H 4.50898406 1.30237894 17.51150114 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1140, +label = "CCC(=O)[Pt] + CC(=O)[Pt] <=> CCC(=O)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80907e-19,'m^2/(molecule*s)'), n=2.28426, Ea=(192.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02071, dn = +|- 0.00264055, dEa = +|- 0.0166301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {13,D} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *2 C u0 p0 c0 {11,D} {12,S} {17,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,D} {3,S} {7,S} +7 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01593075 1.61825869 12.59180097 +Pt 2.83345291 1.61877441 12.56192923 +Pt 5.67689929 1.6190352 12.64204324 +Pt 1.38090396 4.07964696 12.62385923 +Pt 4.2416774 4.07867898 12.61859272 +Pt 7.06035276 4.07809327 12.61885894 +Pt 2.81195421 6.51363928 12.59488612 +Pt 5.64871584 6.50674576 12.59591504 +Pt 8.48482892 6.49516638 12.62097143 +Pt -0.03297894 -0.05984149 14.89101156 +Pt 2.81404666 -0.02362413 14.8802287 +Pt 5.60944436 -0.0883153 14.94443197 +Pt 1.42926492 2.39612509 14.87764766 +Pt 4.20036569 2.40911673 14.92052396 +Pt 7.01527688 2.35635038 14.94141176 +Pt 2.78730104 4.8628994 14.93178784 +Pt 5.62218486 4.89095789 15.03603191 +Pt 8.41341476 4.83143449 15.12473119 +O 7.56635328 2.82852595 16.93263109 +C 8.70877023 4.52045879 18.16670021 +C 8.35019879 3.86934671 19.51158338 +C 7.77454812 4.10323336 17.01912937 +H 8.73995667 5.60776221 18.23818999 +H 9.71029459 4.19317583 17.85954029 +H 8.4078851 2.78292131 19.43991933 +H 9.05393346 4.20530478 20.27544538 +H 7.34112674 4.13132164 19.83702878 +O 5.25503758 4.11383116 17.81952938 +C 6.15100247 6.33437394 17.89981399 +C 6.05086916 4.91455997 17.36235326 +H 5.18771918 6.82641734 17.74123425 +H 6.33657792 6.28149492 18.97761095 +H 6.93853995 6.91352734 17.41668522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1141, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32755e-10,'m^2/(molecule*s)'), n=1.84295, Ea=(210.347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04895, dn = +|- 0.00615734, dEa = +|- 0.0387788 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00852074 1.63484787 12.60490082 +Pt 2.85050197 1.63584935 12.6034124 +Pt 5.67544964 1.62112605 12.64325747 +Pt 1.42911799 4.08668279 12.58832227 +Pt 4.26675529 4.09286365 12.60620638 +Pt 7.08404343 4.08677603 12.61241294 +Pt 2.81137214 6.55809979 12.65592377 +Pt 5.67198785 6.51173341 12.61064568 +Pt 8.51745028 6.54654501 12.62375642 +Pt 0.07442449 0.00024767 14.91874251 +Pt 2.85158931 -0.00338331 14.91316992 +Pt 5.72038152 0.01672919 15.10782609 +Pt 1.45459639 2.4577098 14.91852821 +Pt 4.22628815 2.46888942 14.97009134 +Pt 7.18580094 2.4687492 14.98365207 +Pt 2.84900738 4.90861467 14.91376683 +Pt 5.70741023 4.94525913 15.09308497 +Pt 8.55709743 4.92293015 14.9124627 +C 5.69260315 2.77942049 17.49772599 +C 5.60767177 3.36321467 18.70094304 +C 5.70248432 3.20920447 16.16561286 +H 5.77276715 1.47833737 17.42774799 +H 5.52487904 4.44201459 18.7989995 +H 5.6195535 2.77903583 19.61346278 +N 5.70577033 0.19250661 17.04874729 +H 4.79328526 -0.13735715 17.4048717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1142, +label = "O=CC#[Pt] + [Pt] <=> C$[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47856e-09,'m^2/(molecule*s)'), n=0.583366, Ea=(173.936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.018, dn = +|- 0.00229856, dEa = +|- 0.0144763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 *4 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00979468 1.63301313 12.6138918 +Pt 2.83761055 1.63427809 12.61936491 +Pt 5.65707929 1.6335708 12.61110186 +Pt 1.4105748 4.07858684 12.59530018 +Pt 4.2460205 4.07796972 12.61414042 +Pt 7.06974311 4.07921577 12.61321354 +Pt 2.82995573 6.53469666 12.59411672 +Pt 5.65899696 6.52072443 12.61822376 +Pt 8.48620345 6.53382679 12.59522805 +Pt -0.00807108 -0.01200793 14.93274391 +Pt 2.82238782 -0.01247279 14.93745934 +Pt 5.65271988 -0.0443242 14.91501235 +Pt 1.40681996 2.44116217 14.93522229 +Pt 4.1995481 2.41841219 15.04408771 +Pt 7.10712794 2.41668383 15.01992395 +Pt 2.79270017 4.90893988 14.91706777 +Pt 5.65272952 4.93664495 15.03889492 +Pt 8.51128664 4.90801325 14.92234059 +O 6.8845404 3.74034989 18.28937919 +C 5.7837452 3.22403537 17.9214406 +C 5.66453104 3.25644461 16.09435863 +H 4.8419622 3.77392738 18.12345125 +H 5.65112019 2.12664869 18.02127799 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1143, +label = "NN[Pt] + NN[Pt] <=> NN=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42829e-19,'m^2/(molecule*s)'), n=2.34218, Ea=(1.52978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03406, dn = +|- 0.0043157, dEa = +|- 0.0271801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0099625 1.60756553 12.58198656 +Pt 2.82291375 1.57155661 12.64413656 +Pt 5.66966202 1.63043671 12.57255574 +Pt 1.36878177 4.06762672 12.6616165 +Pt 4.24800175 4.05965154 12.59560255 +Pt 7.08319484 4.07615974 12.63658734 +Pt 2.85393011 6.50711965 12.572594 +Pt 5.68562474 6.49931194 12.65134996 +Pt 8.49936637 6.51990353 12.60940978 +Pt 0.03913303 -0.02484682 14.9171908 +Pt 2.90527401 -0.04723879 15.1020483 +Pt 5.76939178 0.00954227 14.85034358 +Pt 1.44319666 2.39155507 14.95763432 +Pt 4.25522575 2.37325289 14.91846325 +Pt 7.12793427 2.40475125 14.90654535 +Pt 2.83318328 4.8543803 14.91056782 +Pt 5.57184828 4.79251935 14.9736495 +Pt 8.56248585 4.8910278 15.06588737 +N 4.64258369 5.24312076 17.88386933 +N 5.69353308 4.75525994 17.07619581 +H 4.41819533 6.18692815 17.57051956 +H 3.80431095 4.67161542 17.75775912 +H 5.85181717 3.78504872 17.34483343 +N 8.6837394 6.42750335 17.63222247 +N 7.8245413 6.00740676 16.65432423 +H 9.51071183 6.91472032 17.27698131 +H 8.20452353 6.92952704 18.37723207 +H 6.77894216 5.43060914 17.08902712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1144, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74829e-15,'m^2/(molecule*s)'), n=1.5625, Ea=(63.9952,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01961, dn = +|- 0.00250257, dEa = +|- 0.0157611 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03955729 1.63213671 12.66199023 +Pt 2.81026554 1.62671756 12.58624242 +Pt 5.6571832 1.65702679 12.63718937 +Pt 1.42198941 4.07814927 12.59285306 +Pt 4.25820453 4.07910577 12.63744746 +Pt 7.06674644 4.0853839 12.63636208 +Pt 2.85407309 6.55668843 12.61740293 +Pt 5.63609742 6.51344526 12.66062117 +Pt 8.48760307 6.55362997 12.59214874 +Pt 0.0071515 0.00858535 15.1793079 +Pt 2.85315743 -0.05894155 14.95329398 +Pt 5.70740228 0.00492942 14.9090552 +Pt 1.37021529 2.50565589 14.95669462 +Pt 4.19906992 2.43360916 14.9591354 +Pt 7.06853598 2.51503623 15.13981832 +Pt 2.85014809 4.95105349 14.91022552 +Pt 5.70566147 4.8731271 15.14214658 +Pt 8.55956756 4.94707476 14.87813892 +C 5.30127419 3.06304446 17.55394191 +C 6.34642524 3.66895883 16.74200924 +C 4.2695474 2.46774643 16.89412278 +H 5.36955856 3.10052183 18.64065202 +H 7.15477202 4.13560227 17.30793725 +C 1.94375978 1.12170866 17.57073655 +C 1.58053458 0.91285133 16.18704929 +H 1.28907793 1.79437736 18.13047938 +H 2.20310975 0.22051454 18.13229322 +H 3.06773917 1.77132917 17.44205782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1145, +label = "O=CO[Pt] + [Pt]C=N <=> N=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.79005e-10,'m^2/(molecule*s)'), n=0.637032, Ea=(100.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02808, dn = +|- 0.00356736, dEa = +|- 0.0224672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01097146 1.64408329 12.6155957 +Pt 2.83941978 1.64624634 12.57348656 +Pt 5.68940974 1.60760402 12.72451601 +Pt 1.40424343 4.09585045 12.59427524 +Pt 4.25534408 4.07487732 12.57351078 +Pt 7.08488009 4.07973988 12.61764228 +Pt 2.81644385 6.5495121 12.62022374 +Pt 5.65009578 6.54193547 12.5743495 +Pt 8.49634767 6.55123924 12.58924152 +Pt -0.00495749 0.01391483 14.92458693 +Pt 2.78615202 0.03813402 14.87000449 +Pt 5.63864221 0.0282648 15.10771825 +Pt 1.43108644 2.45554665 14.89864711 +Pt 4.22889729 2.48142025 14.94856715 +Pt 7.07604706 2.48671415 15.04340266 +Pt 2.87325784 4.89587511 14.87803426 +Pt 5.64243363 4.92986394 14.89789068 +Pt 8.50915561 4.94255472 14.95085303 +O 7.54035131 3.23257855 17.39582928 +O 6.48399885 1.56962933 18.49832119 +C 7.10378699 2.62196292 18.48609134 +H 7.35985592 3.16039534 19.41618244 +N 9.43045263 6.5140143 17.02108703 +C 8.80463706 5.42830896 16.87703857 +H 8.160444 4.31031324 17.42628082 +H 9.71248039 7.01314694 17.86554853 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1146, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51331e-07,'m^2/(molecule*s)'), n=0.603492, Ea=(186.428,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03781, dn = +|- 0.00478132, dEa = +|- 0.0301126 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02188059 1.63619791 12.63098182 +Pt 2.82723465 1.63541363 12.58473432 +Pt 5.67431582 1.63425634 12.63752983 +Pt 1.42568086 4.09146742 12.6219457 +Pt 4.22462666 4.09054707 12.62073083 +Pt 7.07151952 4.07359052 12.58199109 +Pt 2.82819915 6.52327494 12.63709583 +Pt 5.63756294 6.56401961 12.61373506 +Pt 8.51035212 6.56393764 12.61603106 +Pt 0.01817075 -0.01253692 15.0367282 +Pt 2.82702433 -0.01122019 14.92714882 +Pt 5.65298671 -0.04072409 15.04677513 +Pt 1.40203891 2.412847 14.90780368 +Pt 4.23154212 2.41206851 14.90791803 +Pt 7.05309144 2.53752679 15.07823929 +Pt 2.78260767 4.76864108 15.09649632 +Pt 5.65512767 4.91143158 14.88386539 +Pt 8.45620726 4.90512867 14.88245314 +C 7.02105102 1.04960654 17.63037836 +C 7.11407394 2.50806126 17.17020102 +C 7.09137021 0.1411798 16.42936859 +H 7.83775303 0.79751302 18.32114064 +H 6.07664156 0.8606364 18.15340059 +H 8.06867567 2.95003228 17.43764674 +H 6.29115101 3.12063053 17.53962408 +H 7.16890794 -1.15980161 16.92183338 +C 0.76768822 5.2191906 18.47401004 +C 2.14959302 4.69166051 18.28050487 +C 3.00692934 4.92584977 17.2399346 +H 0.11824786 4.47799273 18.94558206 +H 0.8002722 6.07195354 19.16762192 +H 0.30849257 5.55702246 17.54379237 +H 2.5730481 4.15886779 19.13424936 +H 4.05024147 4.66355396 17.40839908 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1147, +label = "CC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19563e-07,'m^2/(molecule*s)'), n=0.783782, Ea=(160.8,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03512, dn = +|- 0.00444695, dEa = +|- 0.0280068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.001941 1.63681638 12.6383159 +Pt 2.82550925 1.65578477 12.60116755 +Pt 5.6660956 1.65414636 12.6024825 +Pt 1.40966068 4.11372943 12.61166955 +Pt 4.24528926 4.10663249 12.59097808 +Pt 7.08399505 4.11125019 12.61106316 +Pt 2.85469545 6.57379071 12.64445736 +Pt 5.64030614 6.57324547 12.63774119 +Pt 8.49342358 6.52733948 12.6219327 +Pt -0.00010855 0.06158036 15.16813382 +Pt 2.85404457 0.04418915 14.91369825 +Pt 5.64384902 0.04292423 14.91978284 +Pt 1.47084081 2.50517053 14.96507772 +Pt 4.24707612 2.49892123 14.91995907 +Pt 7.02009972 2.50218064 14.96875822 +Pt 2.85297006 4.96079651 14.92118457 +Pt 5.63881265 4.9589666 14.9131518 +Pt 8.49294151 4.99106956 15.122099 +C 8.48891785 2.88459138 17.55163394 +C 8.49188929 3.23630657 16.15483633 +H 9.39339732 3.10548762 18.12181323 +H 7.56482825 3.0697579 18.10332592 +H 8.52183476 1.55065936 17.46484652 +O 1.08079965 -1.23774866 18.70300751 +C 1.18846221 -0.33811913 17.88109831 +C -0.00744283 0.19772068 17.17216096 +H 2.17215434 0.10107849 17.62149011 +H -0.95415998 -0.09264832 17.63803357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1148, +label = "CC(=O)[Pt] + [Pt]C=N <=> CC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.7481e-12,'m^2/(molecule*s)'), n=1.14108, Ea=(169.384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01574, dn = +|- 0.00201248, dEa = +|- 0.0126745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *2 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01990377 1.63827918 12.63975431 +Pt 2.80927913 1.64251877 12.62129337 +Pt 5.69274878 1.64279961 12.6546513 +Pt 1.41369059 4.05911151 12.62544149 +Pt 4.24410119 4.07706991 12.58692269 +Pt 7.07753087 4.04897901 12.64462458 +Pt 2.82210034 6.52631022 12.58326036 +Pt 5.65946492 6.53382963 12.5854001 +Pt 8.49249989 6.53519368 12.56726711 +Pt -0.0150112 -0.0522854 14.89328072 +Pt 2.84571325 -0.03378831 14.91073011 +Pt 5.63459271 -0.03499742 14.92844203 +Pt 1.47842596 2.45550373 15.00314178 +Pt 4.25006793 2.43476886 14.91166647 +Pt 7.05750538 2.42848802 15.24212541 +Pt 2.84001535 4.90647889 14.92638319 +Pt 5.64491768 4.90417086 14.89529364 +Pt 8.49744177 4.93724315 14.89500715 +O 7.36077197 4.19146217 17.70519366 +C 5.68220325 2.52609191 18.14822695 +C 6.86387683 3.12957086 17.41956577 +H 5.4624184 1.50922664 17.82952244 +H 5.88745459 2.55758667 19.22275249 +H 4.81578001 3.16104295 17.94315814 +N 9.37884872 2.06820787 16.94159218 +C 8.09797247 1.72732227 16.91305194 +H 7.73435657 0.92113378 17.55610224 +H 9.98358333 1.49359473 17.52696929 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1149, +label = "O=CC=[Pt] + N#[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.99365e-08,'m^2/(molecule*s)'), n=0.866325, Ea=(121.249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05862, dn = +|- 0.00733917, dEa = +|- 0.0462219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,T} +8 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03056348 1.64345064 12.64188868 +Pt 2.80321372 1.61984898 12.57558869 +Pt 5.67224102 1.64299294 12.5961367 +Pt 1.42332677 4.09503512 12.57558118 +Pt 4.26291373 4.10874046 12.61469035 +Pt 7.07692088 4.09340546 12.62296835 +Pt 2.83017953 6.561882 12.62345054 +Pt 5.69144329 6.51768536 12.71492003 +Pt 8.49754904 6.56181219 12.6102696 +Pt 0.04277469 0.01850274 14.96929238 +Pt 2.80571334 -0.00123804 15.08678427 +Pt 5.78458248 -0.00199438 15.00646201 +Pt 1.3913112 2.49186235 14.9080768 +Pt 4.16310221 2.51799605 14.83226362 +Pt 7.11903918 2.49558407 15.05441352 +Pt 2.84914781 4.9434034 14.90681816 +Pt 5.69245104 4.91697592 15.15216396 +Pt 8.55830983 4.93612388 14.87890152 +O 4.70076771 3.28685184 18.46278823 +C 5.25627933 2.92850848 17.46605043 +C 6.30544171 3.54899506 16.61839478 +H 4.82617921 1.66216762 16.98367983 +H 7.07461657 3.97527449 17.27479304 +N 4.38357932 0.91507557 16.07652079 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1150, +label = "CC(O)=[Pt] + O=[Pt] <=> O[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000168664,'m^2/(molecule*s)'), n=-0.915607, Ea=(-48.2478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06328, dn = +|- 0.00790584, dEa = +|- 0.0497908 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02823433 1.66924659 12.64027978 +Pt 2.82490431 1.63984879 12.60961168 +Pt 5.68030632 1.66962079 12.63638638 +Pt 1.3967301 4.11041061 12.63401121 +Pt 4.25436267 4.11063362 12.63129373 +Pt 7.07338131 4.08492018 12.61245365 +Pt 2.82651714 6.55069856 12.57991631 +Pt 5.65845814 6.55720435 12.5801425 +Pt 8.48638098 6.5562222 12.57940312 +Pt -0.01560029 0.01931654 14.89059958 +Pt 2.82314575 0.11828539 14.93339014 +Pt 5.65977996 0.01702688 14.88348791 +Pt 1.42514565 2.46107237 14.94669906 +Pt 4.21791744 2.46277412 14.94064955 +Pt 7.06908519 2.43538889 15.19293866 +Pt 2.82299421 4.92508166 14.93156536 +Pt 5.56521 4.88569128 14.8969867 +Pt 8.57352688 4.8823264 14.90415384 +O 7.02245905 3.70562118 17.76774007 +C 7.01071129 1.3838337 18.04296602 +C 7.02113227 2.5943179 17.14955078 +H 6.6126087 0.50650864 17.53932786 +H 8.05325006 1.17694366 18.31297161 +H 6.45269202 1.60592063 18.95540122 +H 7.04923399 4.62106989 17.11068239 +O 7.06795554 5.57226132 16.21558511 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1151, +label = "CCC(=O)[Pt] + C=CC[Pt] <=> C=CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97369e-13,'m^2/(molecule*s)'), n=1.34824, Ea=(165.634,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0299, dn = +|- 0.0037954, dEa = +|- 0.0239033 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00682052 1.631391 12.55216589 +Pt 2.84623453 1.63802175 12.63717747 +Pt 5.63816745 1.61146204 12.63165039 +Pt 1.41532905 4.09001766 12.60194211 +Pt 4.22504123 4.09772456 12.63810947 +Pt 7.03931592 4.08689776 12.6025146 +Pt 2.82158599 6.53399487 12.6012054 +Pt 5.66414976 6.49939131 12.63031477 +Pt 8.49486848 6.54176177 12.6150218 +Pt 0.02384306 0.02311202 14.87077722 +Pt 2.80676708 -0.0339804 14.93534949 +Pt 5.66565491 -0.04063352 15.04504758 +Pt 1.38862314 2.44793272 14.92029007 +Pt 4.21024873 2.42754112 14.97479388 +Pt 7.10766644 2.42142764 14.85652708 +Pt 2.77530137 4.93355563 15.02652531 +Pt 5.61083096 4.86956073 15.1603773 +Pt 8.44195138 4.87738027 14.87633164 +O 4.71410518 2.97197312 17.06152723 +C 6.46649858 4.30573965 18.04536477 +C 6.2571692 3.66609962 19.42651509 +C 5.32017522 4.09265812 17.04681959 +H 6.68541904 5.375752 18.11857204 +H 7.3373204 3.84121955 17.56150088 +H 5.9646224 2.61995492 19.32453228 +H 7.18552283 3.70537535 19.99871976 +H 5.49453581 4.1839108 20.01138758 +C -1.7186946 -1.8326914 17.18756306 +C -0.4111519 -1.85671097 17.7759229 +C -2.4494573 -0.5315594 17.05947013 +H -2.35328309 -2.67478656 17.4615313 +H 0.15972898 -0.93480915 17.79088504 +H -0.3087392 -2.48768398 18.64948341 +H -3.44929838 -0.58847721 17.49579175 +H -1.8954822 0.32234284 17.45056117 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1152, +label = "OCO[Pt] + vacantX <=> C=O + O[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.65523e-13,'m^2/(molecule*s)'), n=1.48083, Ea=(22.0707,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08228, dn = +|- 0.0101877, dEa = +|- 0.0641619 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 *3 O u0 p2 c0 {3,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03119703 1.60964422 12.68311587 +Pt 2.7951119 1.65187759 12.59215123 +Pt 5.63268105 1.6671406 12.59355096 +Pt 1.39934986 4.10748826 12.63245109 +Pt 4.2064056 4.10816846 12.59221595 +Pt 7.06796701 4.07472749 12.58218501 +Pt 2.79182378 6.55505898 12.5923818 +Pt 5.62718711 6.55855788 12.58903141 +Pt 8.44370901 6.54747092 12.57293164 +Pt -0.1094384 0.09536942 14.97232384 +Pt 2.73664033 0.06077725 14.92537211 +Pt 5.50907271 0.06671833 14.85846544 +Pt 1.33907525 2.52096301 14.95007219 +Pt 4.13695655 2.5140955 14.92095612 +Pt 6.9652853 2.53581231 14.97378132 +Pt 2.69771926 4.95673671 14.95935567 +Pt 5.61986343 4.93725465 14.85315433 +Pt 8.39392309 4.97285373 14.93658413 +O 7.86448283 -0.92632646 16.75181117 +O 7.08693059 2.37085007 17.52512525 +C 6.59187195 1.42071654 18.11030135 +H 6.82812049 1.23673055 19.17137525 +H 5.89506402 0.7252886 17.61679276 +H 8.66897365 -1.37943705 17.06054965 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1153, +label = "NC=[Pt] + NC=[Pt] <=> NC#[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62944e-19,'m^2/(molecule*s)'), n=2.94113, Ea=(172.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04958, dn = +|- 0.00623484, dEa = +|- 0.0392668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *4 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01808801 1.61411482 12.65636772 +Pt 2.82470833 1.62474191 12.58297371 +Pt 5.6715555 1.63218084 12.62597103 +Pt 1.40558496 4.08026244 12.58019909 +Pt 4.24226266 4.07870787 12.59167642 +Pt 7.07351236 4.04919908 12.63029693 +Pt 2.84571474 6.5391741 12.63089471 +Pt 5.63580117 6.54399842 12.6281694 +Pt 8.48164211 6.52682276 12.57615285 +Pt -0.01539411 -0.06951856 15.08773741 +Pt 2.83964792 -0.01425508 14.91909603 +Pt 5.61472051 -0.02721699 14.90529103 +Pt 1.40081417 2.44785471 14.89626644 +Pt 4.20829263 2.43473163 14.91258245 +Pt 7.02912873 2.49114687 15.10759196 +Pt 2.79639874 4.85022426 14.91765641 +Pt 5.65590242 4.88135818 14.91093472 +Pt 8.48725101 4.90524187 14.9256785 +N 5.87658947 2.30325289 17.90355644 +C 7.06019337 2.41806091 17.20089181 +H 5.55357975 3.09102782 18.44833463 +H 5.13519161 1.74557593 17.49501953 +H 7.6882492 3.20519844 17.62556386 +N -0.53125826 -0.90190338 17.86578333 +C -0.22530879 0.02103239 16.98225294 +H -0.74934188 -0.65547629 18.82436522 +H -0.68373213 -1.8718445 17.57626064 +H -0.75999377 1.36465718 17.25103111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1154, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.57051e-10,'m^2/(molecule*s)'), n=-0.0183983, Ea=(74.4374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01849, dn = +|- 0.00235993, dEa = +|- 0.0148628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00755047 1.63199582 12.63203644 +Pt 2.84365385 1.63472357 12.57803692 +Pt 5.69067008 1.62596071 12.6624318 +Pt 1.41364378 4.09574863 12.57630828 +Pt 4.25242179 4.08565821 12.58340279 +Pt 7.0719438 4.06378427 12.61680204 +Pt 2.83632797 6.55267121 12.62182465 +Pt 5.63210641 6.56782876 12.64312712 +Pt 8.50908902 6.55830747 12.61853069 +Pt -0.01389358 0.05169501 15.12887796 +Pt 2.83222994 0.01209232 14.9318756 +Pt 5.62261058 -0.03943537 15.06511991 +Pt 1.46514582 2.47310784 14.86743449 +Pt 4.25741624 2.46389706 14.90156825 +Pt 7.11154896 2.51121245 15.11286221 +Pt 2.85133428 4.89449591 14.88872815 +Pt 5.66135266 4.93490246 14.91010136 +Pt 8.48781243 4.91937087 14.90179037 +C 6.05018543 2.7288044 17.96857717 +C 8.51353461 2.75983696 17.76326877 +C 7.31415852 2.43291089 17.188535 +H 6.19679985 2.53687976 19.03717081 +H 5.19977783 2.14200341 17.62453137 +H 5.79219361 3.78369444 17.83071923 +H 8.54420011 3.23747926 18.74272796 +H 9.47167533 2.51640391 17.31466431 +C 5.69771025 -0.68250141 18.04451321 +C 6.3072418 -0.14402512 16.96653402 +C 7.65995231 0.35273427 16.93795352 +H 4.72386229 -1.15176623 17.98566947 +H 6.18368089 -0.65133547 19.01801317 +H 8.32110464 0.16885806 17.78530254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1155, +label = "C=CC#[Pt] + NC=[Pt] <=> C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.74346e-18,'m^2/(molecule*s)'), n=2.99592, Ea=(215.782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02662, dn = +|- 0.00338442, dEa = +|- 0.021315 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.019112 1.63844693 12.63339076 +Pt 2.8345508 1.64083507 12.61026415 +Pt 5.66379934 1.63911346 12.62084491 +Pt 1.39963059 4.08604435 12.57265252 +Pt 4.23719564 4.0774779 12.60670318 +Pt 7.05890146 4.06356028 12.64053963 +Pt 2.82772316 6.54504629 12.60545234 +Pt 5.63146745 6.52273623 12.63726397 +Pt 8.50608286 6.55126079 12.62853556 +Pt -0.02336087 0.00109118 15.04862558 +Pt 2.76971664 0.00307713 14.94280997 +Pt 5.54112186 -0.07590211 14.94612821 +Pt 1.43954535 2.47471399 14.89959053 +Pt 4.16519402 2.45419146 14.98332507 +Pt 7.16920769 2.50358558 15.11007248 +Pt 2.77606749 4.9071772 14.89786158 +Pt 5.61100703 4.95426712 14.98165524 +Pt 8.47114569 4.91299658 14.91450353 +C 5.48885753 3.99801429 17.44920761 +C 6.54131948 4.58438146 18.07262588 +C 5.54579683 3.02078607 16.36419225 +H 4.48479003 4.16379274 17.84038605 +H 7.55749259 4.4298011 17.72981544 +H 6.38527496 5.23074413 18.92681824 +N 6.2250919 0.56114079 16.86544714 +C 7.52001065 1.01858035 16.54719122 +H 6.17187388 -0.08576839 17.65521998 +H 5.55968391 1.77278644 16.87772546 +H 8.16514934 1.27754841 17.39158974 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1156, +label = "[Pt]=CCC#[Pt] + OC#[Pt] <=> [Pt]CCC#[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14121e-10,'m^2/(molecule*s)'), n=1.51369, Ea=(126.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01692, dn = +|- 0.00216223, dEa = +|- 0.0136177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02802798 1.64494315 12.6540122 +Pt 2.79538293 1.63621123 12.5912016 +Pt 5.67547152 1.64118999 12.62338835 +Pt 1.45523807 4.08063605 12.63819755 +Pt 4.25114378 4.10088081 12.61483144 +Pt 7.08429267 4.09530245 12.61105191 +Pt 2.85937053 6.51898151 12.66802334 +Pt 5.64038353 6.51902355 12.67172471 +Pt 8.50299862 6.55508615 12.55227383 +Pt 0.0128 0.01844836 15.12299854 +Pt 2.88586562 0.00785758 14.89397075 +Pt 5.6714304 -0.02037672 14.91038224 +Pt 1.4132354 2.45859399 15.08887604 +Pt 4.20540577 2.41910434 14.89057422 +Pt 7.0400855 2.51400328 15.08141927 +Pt 2.84451121 4.93234134 15.23275009 +Pt 5.77503794 4.96184058 15.08781435 +Pt 8.59703441 4.9750646 14.84999324 +C 5.03399877 3.67505467 17.43543775 +C 6.48059354 3.69374545 16.87003914 +C 4.30698064 3.9612093 16.15098878 +H 4.73926447 2.71917367 17.88313172 +H 4.88848309 4.47297213 18.17344207 +H 7.13554795 4.47607844 17.27074118 +O 8.25417242 1.82485496 17.54373039 +C 8.49882745 1.64019513 16.29973572 +H 7.38693145 2.64656484 17.44717364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1157, +label = "[Pt]N=O + [Pt] <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28395e-05,'m^2/(molecule*s)'), n=-0.0246587, Ea=(110.712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00762, dn = +|- 0.000978622, dEa = +|- 0.00616334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {5,S} +5 *4 X u0 p0 c0 {4,S} +products: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {2,D} {4,S} {5,vdW} +4 *2 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {3,vdW} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00435569 1.65182701 12.64624988 +Pt 2.83608053 1.63209996 12.58978768 +Pt 5.68390042 1.65262361 12.61099822 +Pt 1.44605989 4.08982321 12.59094045 +Pt 4.27722957 4.08846038 12.61145769 +Pt 7.10260249 4.09522561 12.60842803 +Pt 2.85570986 6.54766226 12.59473674 +Pt 5.6805783 6.51755838 12.64632816 +Pt 8.51590048 6.55577895 12.59077919 +Pt 0.05333098 0.01912525 14.94638811 +Pt 2.88397662 0.01971752 14.94660966 +Pt 5.72588837 0.02342705 14.91472127 +Pt 1.46880996 2.47199054 14.9445336 +Pt 4.21500929 2.42388367 14.94163748 +Pt 7.17901343 2.49076355 15.0322995 +Pt 2.89188732 4.93274209 14.91573123 +Pt 5.75592761 4.95225501 15.03483091 +Pt 8.60655593 4.95982442 14.8980685 +O 6.58052098 3.77281229 17.71208499 +N 6.15214873 3.53001132 16.60516233 +H 4.98168414 2.85957246 16.45154353 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1158, +label = "C=CO[Pt] + [Pt]N=C <=> C=CON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.21476e-13,'m^2/(molecule*s)'), n=1.16192, Ea=(105.671,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00734, dn = +|- 0.000942836, dEa = +|- 0.00593795 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01481292 1.63232474 12.61422158 +Pt 2.77177001 1.65690225 12.63311228 +Pt 5.6512907 1.65541067 12.6303467 +Pt 1.4070382 4.07059224 12.60324103 +Pt 4.23879473 4.09838975 12.62577898 +Pt 7.06374436 4.0651552 12.60146101 +Pt 2.80338078 6.53758827 12.58963943 +Pt 5.64542847 6.52022334 12.60854675 +Pt 8.46308359 6.56884466 12.55880442 +Pt -0.03171615 -0.03573978 14.8983976 +Pt 2.77371983 0.03749479 14.92920157 +Pt 5.60019933 0.0051436 14.91238862 +Pt 1.29003131 2.51480353 15.16058239 +Pt 4.13280423 2.45544096 14.92682548 +Pt 7.00304434 2.40809553 14.98629732 +Pt 2.78991198 4.9188442 14.93431835 +Pt 5.65644724 4.89490235 14.97269749 +Pt 8.49422859 4.99686313 14.82018234 +O 6.59929899 4.43310508 17.18455245 +C 5.67041308 4.29466702 18.14990882 +C 5.65476548 5.09039596 19.23427703 +H 4.91114581 3.52918308 17.98161907 +H 4.85020143 5.0091898 19.95355641 +H 6.41231661 5.84942121 19.38256943 +N 7.36612236 2.66290886 16.90115803 +C 8.75450648 2.74197901 17.05871289 +H 9.10225679 3.65183252 17.55435289 +H 9.10432118 1.82727694 17.55850102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1159, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> [Pt]CCC#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2416e-07,'m^2/(molecule*s)'), n=0.568556, Ea=(149.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02163, dn = +|- 0.00275682, dEa = +|- 0.0173624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01982686 1.697909 12.6775967 +Pt 2.77112144 1.66159059 12.62082095 +Pt 5.673254 1.638023 12.6102278 +Pt 1.43988826 4.07699096 12.70335806 +Pt 4.23556104 4.10317155 12.59146897 +Pt 7.08819371 4.10162596 12.61325974 +Pt 2.82065102 6.51374742 12.61728975 +Pt 5.65005983 6.56634117 12.58337859 +Pt 8.48648884 6.55680977 12.57984842 +Pt -0.0290201 0.05185178 14.86907528 +Pt 2.84145935 0.03183623 14.91226817 +Pt 5.6847167 -0.0166626 14.92394118 +Pt 1.33907408 2.43516762 15.38533751 +Pt 4.21277265 2.40592407 14.8743292 +Pt 7.03102091 2.53367851 15.08305195 +Pt 2.87602421 4.91359387 15.22940835 +Pt 5.70623626 5.00838178 14.91698935 +Pt 8.57488058 4.97930666 14.90342988 +C 5.14747898 3.56127284 17.38191549 +C 6.59822451 3.3318452 16.9059901 +C 4.44421569 3.96400113 16.09682747 +H 4.71117297 2.64980598 17.80136968 +H 5.10525454 4.35507401 18.13988705 +H 7.26609523 4.14416935 17.21391428 +C 10.29587713 3.2817402 18.25554157 +C 8.48839556 1.61897332 17.91753093 +C 9.54691951 2.37254035 17.3217336 +H 9.64869001 3.59287806 19.08370781 +H 10.70740936 4.16293115 17.76762215 +H 11.12639823 2.71778637 18.69834975 +H 8.52173592 1.5408735 19.00781814 +H 8.14718233 0.71204369 17.42027242 +H 7.45821782 2.33802261 17.61913693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1160, +label = "NN=[Pt] + C$[Pt] <=> C#[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41285e-07,'m^2/(molecule*s)'), n=0.608062, Ea=(65.7201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0091, dn = +|- 0.00116692, dEa = +|- 0.00734926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,Q} +7 *6 X u0 p0 c0 {6,Q} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00313779 1.63126059 12.62168755 +Pt 2.84148225 1.62346114 12.60219687 +Pt 5.70106047 1.64600459 12.65217186 +Pt 1.41370517 4.08232867 12.59949094 +Pt 4.24504766 4.08630051 12.58847153 +Pt 7.08614512 4.04552887 12.6519724 +Pt 2.83266104 6.53995023 12.59941434 +Pt 5.67613062 6.53313759 12.60232075 +Pt 8.47278363 6.54902676 12.61616902 +Pt -0.03743512 -0.06822064 14.96228922 +Pt 2.84824608 -0.01322431 15.11860371 +Pt 5.63995097 -0.02483502 14.92662608 +Pt 1.45258764 2.51213295 14.9623897 +Pt 4.26833186 2.46721205 14.90496139 +Pt 7.07592197 2.44943331 15.1709117 +Pt 2.82933381 4.90128237 14.92617685 +Pt 5.65730682 4.87255785 14.90522526 +Pt 8.50109018 4.93061771 14.92681557 +N 8.09644534 1.85914985 17.7705359 +N 7.16504555 2.39722393 17.16025822 +H 8.03553242 1.89343084 18.79573054 +H 9.06596052 1.29961317 17.17812235 +C 1.33171264 0.86075466 16.05377996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1161, +label = "O=CO[Pt] + [Pt] <=> O=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28227e-10,'m^2/(molecule*s)'), n=0.472101, Ea=(209.942,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01823, dn = +|- 0.00232754, dEa = +|- 0.0146588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {5,S} {7,S} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01750978 1.65161222 12.64459002 +Pt 2.83784149 1.6342119 12.575291 +Pt 5.67441213 1.64363688 12.58692321 +Pt 1.42353208 4.10017624 12.60449644 +Pt 4.25983549 4.09394214 12.58055246 +Pt 7.09820671 4.09540163 12.6007979 +Pt 2.84850197 6.55185242 12.59172904 +Pt 5.66928951 6.52082519 12.64438139 +Pt 8.51214257 6.52837032 12.62691642 +Pt 0.04190864 0.0289384 14.94305363 +Pt 2.86919572 0.05542367 14.9416807 +Pt 5.72114129 0.05040106 14.91934633 +Pt 1.47726532 2.46406998 14.9143572 +Pt 4.217384 2.44370614 14.88542708 +Pt 7.18257685 2.44797782 14.957626 +Pt 2.88431476 4.94051147 14.90112285 +Pt 5.69979364 4.99570402 14.93406784 +Pt 8.58875395 5.00226332 14.96976976 +O 6.09842906 3.52868651 16.35641007 +O 8.46925401 4.47549522 17.10713903 +C 7.32649232 4.48218368 17.64784954 +H 7.16246562 3.7926257 18.48251912 +H 6.66484923 5.34842699 17.57643688 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1162, +label = "CC#[Pt] + NN=[Pt] <=> NN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.04699e-08,'m^2/(molecule*s)'), n=0.775219, Ea=(149.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03862, dn = +|- 0.00488167, dEa = +|- 0.0307446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00910537 1.63267418 12.60609221 +Pt 2.83422224 1.63364676 12.6085568 +Pt 5.66116153 1.61807611 12.6342702 +Pt 1.41274639 4.08107531 12.58870774 +Pt 4.25635383 4.08401452 12.61346005 +Pt 7.0690361 4.09147811 12.60955805 +Pt 2.81762296 6.54295598 12.62753347 +Pt 5.66895875 6.50850508 12.6045716 +Pt 8.52295714 6.5562709 12.65053951 +Pt 0.01648968 -0.01367118 14.91024241 +Pt 2.78911474 -0.01449723 14.92068933 +Pt 5.65775584 -7.266e-05 15.08930224 +Pt 1.4054297 2.44655869 14.9257926 +Pt 4.17810355 2.45573947 14.9905229 +Pt 7.1203251 2.47600475 14.97779226 +Pt 2.79877707 4.89432708 14.91715013 +Pt 5.64490887 4.92573047 15.10744766 +Pt 8.5104866 4.89795561 14.916271 +C 5.66097233 2.8656345 17.57627625 +C 5.64292633 3.16750286 16.1925444 +H 4.75183724 3.07561125 18.14328972 +H 6.58883329 3.07462124 18.11231457 +H 5.61195451 1.39847021 17.44371329 +N 6.64488805 -0.3809072 17.78416225 +N 5.71630492 0.22044456 17.07385773 +H 7.00489469 0.0851449 18.61158522 +H 7.17635755 -1.14465573 17.36742767 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1163, +label = "OCO[Pt] + N=[Pt] <=> ON[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39759e-11,'m^2/(molecule*s)'), n=1.69884, Ea=(173.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12387, dn = +|- 0.0150458, dEa = +|- 0.0947583 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00066146 1.61717836 12.59619583 +Pt 2.83764207 1.61027519 12.59627721 +Pt 5.68164023 1.60955695 12.63412548 +Pt 1.42260761 4.072687 12.5714852 +Pt 4.25364883 4.076591 12.56235685 +Pt 7.0845753 4.06206101 12.58642165 +Pt 2.81417598 6.52634796 12.61998071 +Pt 5.70040068 6.53734304 12.62941581 +Pt 8.48850304 6.55064374 12.67722888 +Pt 0.00956567 -0.07901217 14.89008622 +Pt 2.8611132 -0.09676464 15.06187887 +Pt 5.69401472 -0.08596162 15.03566153 +Pt 1.4478983 2.41043414 14.88914467 +Pt 4.25351762 2.43424997 14.87970305 +Pt 7.11488443 2.40864645 14.94953639 +Pt 2.86075415 4.82375536 14.91612396 +Pt 5.65526376 4.81878307 14.89877334 +Pt 8.53282461 4.8021575 14.89248865 +O 5.63624692 -0.02263578 17.08049614 +O 7.34737709 2.40303384 17.34364186 +C 6.38464828 2.24674967 18.08510951 +H 6.54586472 1.94939517 19.1312626 +H 5.35563522 2.43344254 17.75434797 +H 5.38480696 -0.91228244 17.37697282 +N 2.80475569 -0.02926541 16.93963598 +H 2.99604614 0.94376747 17.24325394 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1164, +label = "[Pt]=CCC#[Pt] + O=CC#[Pt] <=> [Pt]CCC#[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.8372e-13,'m^2/(molecule*s)'), n=1.47454, Ea=(95.4563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01519, dn = +|- 0.0019426, dEa = +|- 0.0122344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03245913 1.67050526 12.66225509 +Pt 2.82780411 1.65170627 12.57413434 +Pt 5.69241105 1.64153639 12.63439731 +Pt 1.4486776 4.11651505 12.61582691 +Pt 4.25736016 4.11527511 12.59275419 +Pt 7.09776972 4.0845625 12.64522315 +Pt 2.84407752 6.5415832 12.66061805 +Pt 5.65124888 6.5773217 12.61557214 +Pt 8.53170778 6.5753691 12.62229791 +Pt 0.09382385 0.01949412 15.02083908 +Pt 2.87052606 0.03653678 14.91268096 +Pt 5.65726722 -0.02774991 15.0768415 +Pt 1.43850193 2.48232085 14.90020062 +Pt 4.24049674 2.43328333 14.87797471 +Pt 7.09493349 2.61599934 15.28159494 +Pt 2.86394385 4.88194971 15.19413956 +Pt 5.73766268 5.01224171 14.9515208 +Pt 8.57432488 4.96318205 14.89969383 +C 5.04510308 3.71570474 17.43578153 +C 6.51045169 3.34980819 17.08615456 +C 4.41508326 4.0005308 16.09718029 +H 4.52493933 2.90328808 17.96019367 +H 5.0240475 4.59973975 18.08673702 +H 7.27229711 3.88766626 17.65370727 +O 7.32036248 0.11107925 18.5284761 +C 7.05800618 0.85008285 17.62890755 +C 7.14335326 0.79188436 16.15223533 +H 6.67141728 2.01700457 17.82579501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1165, +label = "C=CC#[Pt] + ON=[Pt] <=> C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30742e-12,'m^2/(molecule*s)'), n=2.59808, Ea=(180.058,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01299, dn = +|- 0.00166282, dEa = +|- 0.0104724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0043283 1.63019337 12.64098842 +Pt 2.86549421 1.64461649 12.63388376 +Pt 5.67419811 1.62724071 12.61312996 +Pt 1.43375562 4.07859682 12.57674391 +Pt 4.26863941 4.0714682 12.6207765 +Pt 7.08777241 4.08013272 12.61136243 +Pt 2.86092494 6.54246634 12.61384987 +Pt 5.65343904 6.53060735 12.66185822 +Pt 8.51377278 6.54357417 12.60532442 +Pt 0.13956147 -0.08665056 15.1344275 +Pt 2.85489837 -0.01701556 14.93515034 +Pt 5.61530352 -0.0892008 14.94329199 +Pt 1.47471446 2.44773826 14.92014478 +Pt 4.22654254 2.42849176 15.10051274 +Pt 7.16432702 2.52144585 14.98101123 +Pt 2.83958825 4.87096917 14.89858156 +Pt 5.70353392 4.90249912 15.00514327 +Pt 8.54861461 4.89691202 14.90166409 +C 5.49111547 4.08536947 17.53283241 +C 6.53870417 4.51040117 18.27825123 +C 5.58734941 3.14637761 16.40689396 +H 4.47835369 4.36047634 17.82359014 +H 7.5575593 4.22997627 18.0372747 +H 6.37988062 5.15862643 19.12990169 +O 6.77952795 1.01581177 17.34054145 +N 7.05390944 0.74128164 16.09061738 +H 6.05076389 2.01252582 17.09428728 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1166, +label = "NC=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.78523e-13,'m^2/(molecule*s)'), n=1.88124, Ea=(201.991,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06029, dn = +|- 0.00754267, dEa = +|- 0.0475035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00565468 1.64695167 12.7586988 +Pt 2.85578435 1.60634104 12.64965304 +Pt 5.72821874 1.66437999 12.65720431 +Pt 1.45611311 4.07146993 12.55414398 +Pt 4.26755078 4.06907795 12.56859979 +Pt 7.12354626 4.08428622 12.59190673 +Pt 2.87916363 6.57133777 12.63293654 +Pt 5.67239836 6.59742005 12.58847946 +Pt 8.53807374 6.5845104 12.59964319 +Pt 0.04194342 0.0994662 15.21000841 +Pt 2.93825948 -0.03313105 15.10835054 +Pt 5.77039673 0.07321941 14.96474308 +Pt 1.49557378 2.49802277 14.963348 +Pt 4.28529394 2.44439605 14.92679785 +Pt 7.15677479 2.65545604 15.29863898 +Pt 2.88124844 4.92952045 14.89902056 +Pt 5.61302557 4.91710685 14.76115893 +Pt 8.66609079 4.95727844 14.82569641 +N 6.16061988 2.8899586 18.06843853 +C 7.07053742 3.46977333 17.24111778 +H 6.39697353 2.60436388 19.00717149 +H 5.22982479 2.67823041 17.73748176 +H 8.04848823 3.55873738 17.71929302 +O 4.68795002 6.87187477 18.09220018 +C 6.2217539 5.98547218 16.34583974 +C 5.10240543 6.69455119 16.98015149 +H 6.75073657 4.77082682 16.97919292 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1167, +label = "CC(O)=[Pt] + N=[Pt] <=> N#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42902e-07,'m^2/(molecule*s)'), n=0.458516, Ea=(131.473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01911, dn = +|- 0.00243836, dEa = +|- 0.0153567 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 *4 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00022778 1.63547537 12.6085385 +Pt 2.85074461 1.62293989 12.60385462 +Pt 5.69866627 1.64690619 12.64522222 +Pt 1.42074477 4.07504176 12.61490583 +Pt 4.25426245 4.08445852 12.59495788 +Pt 7.08762058 4.05453406 12.64065033 +Pt 2.84579459 6.54254884 12.61541789 +Pt 5.68420613 6.52944099 12.60587843 +Pt 8.47640604 6.55362469 12.60994401 +Pt -0.05256686 -0.06357895 14.93033311 +Pt 2.83011938 -0.00354718 15.0966736 +Pt 5.61961437 -0.01202021 14.92529537 +Pt 1.45356376 2.5307854 14.92495255 +Pt 4.28551422 2.4590449 14.92494605 +Pt 7.08112889 2.43674463 15.20476068 +Pt 2.83387371 4.9059338 14.91458161 +Pt 5.67783096 4.86383063 14.9242702 +Pt 8.48757624 4.94065463 14.92990736 +O 7.98196037 3.36557053 17.83841884 +C 6.76896766 1.37358196 18.11378197 +C 7.59681982 2.2357374 17.19449725 +H 5.80441953 1.86342102 18.29115358 +H 6.5893349 0.39066528 17.68265201 +H 7.28131178 1.26979984 19.0755718 +H 8.43990522 3.96315543 17.20479777 +N 9.6590089 0.9643579 16.15265546 +H 8.78248121 1.48532552 16.9040734 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1168, +label = "O=CO[Pt] + [Pt]C#N <=> O=COC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15654e-12,'m^2/(molecule*s)'), n=1.13069, Ea=(96.4399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00367, dn = +|- 0.000471976, dEa = +|- 0.00297249 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,T} +7 *2 C u0 p0 c0 {6,T} {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01288688 1.63629025 12.60040887 +Pt 2.86933797 1.64338183 12.62024725 +Pt 5.67032704 1.65092411 12.6255191 +Pt 1.43194563 4.0914068 12.57592056 +Pt 4.26852541 4.07839686 12.61846017 +Pt 7.09435205 4.05636787 12.63906536 +Pt 2.85246982 6.54699338 12.58806389 +Pt 5.64945417 6.55885887 12.63506935 +Pt 8.49829823 6.53470733 12.57124399 +Pt 0.12453966 -0.0403385 14.9934966 +Pt 2.90507838 -0.00016657 14.93195373 +Pt 5.66152173 -0.03231387 14.87013991 +Pt 1.48315306 2.47905992 14.87739503 +Pt 4.32228602 2.47457708 15.0389622 +Pt 7.12436117 2.53052759 15.00466533 +Pt 2.86950055 4.91268524 14.8886784 +Pt 5.74083593 4.93964381 14.92248026 +Pt 8.56186273 4.92730371 14.92291615 +O 6.29572593 2.1918952 18.11566842 +O 4.2284586 2.68663244 17.18020434 +C 5.10061517 2.57142944 18.10308331 +H 4.70989011 2.87710595 19.08934189 +N 7.9303011 0.43716727 17.01344298 +C 7.32091997 1.40682742 16.59294465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1169, +label = "[Pt]CCC=[Pt] + C[Pt] <=> C=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.61364e-15,'m^2/(molecule*s)'), n=1.42313, Ea=(120.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02343, dn = +|- 0.00298387, dEa = +|- 0.0187923 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *1 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 *3 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03269353 1.64368002 12.61846552 +Pt 2.84049948 1.64211025 12.61713914 +Pt 5.66202363 1.64443051 12.64349358 +Pt 1.43602529 4.09431039 12.63769468 +Pt 4.232311 4.07139815 12.64468926 +Pt 7.08345177 4.0661156 12.60820673 +Pt 2.8306148 6.50309916 12.63540438 +Pt 5.65353348 6.5451581 12.5696404 +Pt 8.49207191 6.53619191 12.58414348 +Pt 0.0036444 0.02039837 14.91569576 +Pt 2.81755587 -0.01649293 14.90538254 +Pt 5.65956579 -0.00874585 14.89619448 +Pt 1.37216054 2.43476892 14.90041073 +Pt 4.2242003 2.42349608 15.05995011 +Pt 7.05602484 2.46703073 15.15359432 +Pt 2.86916941 4.89208925 15.14102884 +Pt 5.68957174 4.93070231 14.85996951 +Pt 8.49037576 4.90913203 14.90909327 +C 5.51399243 2.14271607 17.79864223 +C 6.81863753 2.69452294 17.22574345 +C 4.22290592 2.46154537 17.07317484 +H 5.43026161 2.45526674 18.85389419 +H 5.5562841 1.04372306 17.81252477 +H 6.91020941 3.7676427 17.41273724 +H 7.67671658 2.18569572 17.67182173 +H 3.3541851 1.95385399 17.50310625 +C 3.07676179 4.7822977 17.08257313 +H 3.75860048 5.46746646 17.58943545 +H 2.22359229 4.44521743 17.67363487 +H 3.88565067 3.64447148 17.27142646 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1170, +label = "CC(O)=[Pt] + OC#[Pt] <=> CC(O)[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.66549e-08,'m^2/(molecule*s)'), n=0.339999, Ea=(65.5478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04761, dn = +|- 0.00599301, dEa = +|- 0.0377438 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02375258 1.63816508 12.63024135 +Pt 2.82561612 1.62128829 12.6117345 +Pt 5.68026491 1.64719711 12.65310081 +Pt 1.39745068 4.08426551 12.59216695 +Pt 4.23666254 4.08491886 12.59328183 +Pt 7.06950888 4.05685587 12.64251933 +Pt 2.81416064 6.54087126 12.59219808 +Pt 5.66235786 6.53634195 12.61529179 +Pt 8.45084493 6.55516501 12.62232384 +Pt -0.06071625 -0.06865207 14.93968025 +Pt 2.817516 -0.02208547 15.17037217 +Pt 5.613308 -0.03077273 14.9234616 +Pt 1.41930194 2.49898798 14.93251905 +Pt 4.24457917 2.4490068 14.92135606 +Pt 7.02392996 2.42686983 15.23827005 +Pt 2.81053123 4.89048214 14.91416693 +Pt 5.64825076 4.85850783 14.91919763 +Pt 8.47673207 4.91348934 14.92580557 +O 7.3549975 3.66863425 17.85831202 +C 6.16723311 1.67418019 18.12785657 +C 7.13288758 2.46161438 17.28440011 +H 5.17821065 2.14829681 18.08627594 +H 6.08102656 0.64681882 17.77880689 +H 6.50135083 1.68506415 19.17116935 +H 7.91952688 4.21227266 17.263866 +O 9.43647778 1.07620701 17.39320148 +C 9.76762266 0.8753555 16.16935011 +H 8.42709169 1.68883906 17.33180804 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1171, +label = "CCO[Pt] + CC[Pt] <=> CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.81542e-13,'m^2/(molecule*s)'), n=-0.245108, Ea=(65.2678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03048, dn = +|- 0.00386868, dEa = +|- 0.0243648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00756793 1.63840103 12.56984619 +Pt 2.85614115 1.66486291 12.63775064 +Pt 5.64944744 1.65027638 12.61594505 +Pt 1.41858784 4.09607632 12.57826514 +Pt 4.25866586 4.07348174 12.6611818 +Pt 7.06959702 4.10189673 12.60420979 +Pt 2.83269441 6.54634598 12.58197068 +Pt 5.66042224 6.52496321 12.62411725 +Pt 8.49095801 6.55521323 12.58627833 +Pt -0.03308794 0.04539847 14.92005346 +Pt 2.81702877 0.04034263 14.91168171 +Pt 5.65536111 0.01383875 14.9131897 +Pt 1.36272656 2.4796761 14.91220277 +Pt 4.16615931 2.44864223 15.14468705 +Pt 7.07322479 2.4592292 14.87577177 +Pt 2.79911595 4.94297366 14.90240833 +Pt 5.67527794 4.97684696 14.98829089 +Pt 8.50126815 4.9367029 14.89193531 +O 5.4646926 4.72700114 17.13987882 +C 6.43277876 5.08938647 18.15216387 +C 7.4331752 3.98673942 18.47894571 +H 6.94543611 5.97973486 17.77593353 +H 5.864727 5.37849453 19.04495344 +H 6.93383756 3.10932429 18.8981827 +H 7.98733393 3.67902674 17.58915867 +H 8.1500549 4.35454685 19.21921604 +C 3.10696707 2.48965397 18.05121161 +C 4.31178687 2.41290354 17.15264987 +H 2.51940015 1.56072369 18.00217889 +H 2.44620702 3.32247188 17.80572138 +H 3.43802034 2.59982003 19.09332748 +H 5.03852213 1.66353728 17.48628156 +H 4.98200263 3.64440609 17.20611781 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1172, +label = "NC[Pt] + NN[Pt] <=> NC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.30183e-19,'m^2/(molecule*s)'), n=2.53012, Ea=(68.2201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01093, dn = +|- 0.00140037, dEa = +|- 0.00881952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02826933 1.61723496 12.62978033 +Pt 2.85451003 1.64150894 12.58696079 +Pt 5.69021025 1.64072693 12.59478916 +Pt 1.43256682 4.08643436 12.57661314 +Pt 4.28650935 4.09859511 12.62240541 +Pt 7.07872617 4.10838656 12.64273379 +Pt 2.87018583 6.54804084 12.61865166 +Pt 5.68038393 6.52824891 12.64191154 +Pt 8.51992891 6.53679692 12.58151091 +Pt 0.04283838 0.05941545 15.00477484 +Pt 2.90329025 0.01129423 14.89663885 +Pt 5.69555113 0.00748194 14.91263521 +Pt 1.49217851 2.4866548 14.93424801 +Pt 4.29654275 2.44547072 14.91931502 +Pt 7.13657067 2.46541778 14.92456183 +Pt 2.86685137 4.89713326 14.90291538 +Pt 5.75697546 4.86542064 15.11837241 +Pt 8.57678399 4.91434545 14.93378948 +N 5.03011324 3.95513572 17.90794581 +C 5.71685169 4.90917699 17.2204248 +H 6.70468329 5.06191282 17.6607971 +H 5.05586997 6.0571209 17.17630423 +H 5.46768341 3.38920602 18.62114536 +H 4.12484772 3.64712223 17.57810388 +N -0.93275906 -0.02098309 17.93464204 +N 0.19735374 -0.11626131 17.0927068 +H -1.24842304 0.9482189 17.98143105 +H -1.68251914 -0.5646003 17.50779366 +H 0.86764582 0.58608245 17.41213096 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1173, +label = "[Pt]C=CC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.3896e-15,'m^2/(molecule*s)'), n=1.46414, Ea=(55.9486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03354, dn = +|- 0.00425014, dEa = +|- 0.0267673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +11 X u0 p0 c0 {7,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02429776 1.66306671 12.64635998 +Pt 2.76626621 1.60564816 12.54282545 +Pt 5.7184104 1.62191497 12.57304041 +Pt 1.45175589 4.13320679 12.61517724 +Pt 4.26839491 4.20075261 12.54688412 +Pt 7.08983749 4.12437355 12.64953757 +Pt 2.83461752 6.55458827 12.7341698 +Pt 5.70927353 6.54217129 12.77540228 +Pt 8.50772568 6.58203043 12.64689884 +Pt 0.05860336 0.08468065 14.99279491 +Pt 2.9153193 0.12173811 15.23538396 +Pt 5.74550729 0.0529366 15.14113458 +Pt 1.42746201 2.50624027 14.90113836 +Pt 4.21993446 2.53748543 14.58498735 +Pt 7.12824319 2.49984277 15.08806989 +Pt 2.85754482 4.98616721 15.28004332 +Pt 5.83559604 4.99233467 15.31273046 +Pt 8.61112815 4.96004568 14.90956763 +C 4.97696655 3.19967026 17.1902129 +C 6.37209788 3.44667467 16.73472496 +C 4.25838354 3.86397563 16.07907411 +H 4.71994682 3.44212477 18.22613799 +H 7.12541623 3.67365297 17.48854867 +C 4.40383752 0.52289028 16.53972505 +H 4.38039894 0.00344849 17.50766898 +H 4.65587206 1.88456331 17.02347604 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1174, +label = "C=C=C[Pt] + [Pt]C#N <=> C=C=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5626e-13,'m^2/(molecule*s)'), n=0.992766, Ea=(46.2609,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03263, dn = +|- 0.00413654, dEa = +|- 0.0260518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {5,T} +2 *2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *1 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02225587 1.63711804 12.64197867 +Pt 2.85497171 1.65155434 12.61737744 +Pt 5.66357911 1.62429181 12.60924613 +Pt 1.39295345 4.0856278 12.63176757 +Pt 4.25492334 4.0631442 12.64057002 +Pt 7.08039729 4.0611187 12.62370933 +Pt 2.84349529 6.51806646 12.5769604 +Pt 5.6621445 6.51513728 12.60124524 +Pt 8.48727446 6.50659778 12.60042602 +Pt 0.01078763 -0.04065922 14.93451068 +Pt 2.83088544 -0.00119047 14.89530464 +Pt 5.68137481 -0.08762891 14.86042252 +Pt 1.44100935 2.39557159 14.93993941 +Pt 4.22019984 2.37385686 15.08488506 +Pt 7.12567088 2.31600427 15.03447398 +Pt 2.82562352 4.87154807 14.91646007 +Pt 5.66612156 4.9691513 14.9784335 +Pt 8.50356679 4.83563487 15.04016975 +C 4.90496954 2.15271627 17.13677303 +C 5.97445906 2.94571345 16.59891055 +C 6.10334888 4.34331855 16.82566203 +H 5.06922148 1.09335831 17.30880525 +H 4.21932684 2.62524718 17.83923546 +H 5.74649807 4.85741296 17.71265654 +N 8.33275332 4.91965326 18.13127816 +C 8.05936167 4.79800266 16.98047163 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1175, +label = "CO[Pt] + vacantX <=> [Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50862e-14,'m^2/(molecule*s)'), n=1.75547, Ea=(18.5046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04164, dn = +|- 0.00525576, dEa = +|- 0.0331007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {1,vdW} +6 *3 H u0 p0 c0 {7,S} +7 *5 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01241589 1.63197834 12.61814015 +Pt 2.83022275 1.63114077 12.5831642 +Pt 5.67087566 1.64687003 12.62188732 +Pt 1.41174382 4.09035218 12.5845626 +Pt 4.24164107 4.08801558 12.60013594 +Pt 7.06972085 4.07382935 12.6210092 +Pt 2.83538931 6.54209006 12.61330921 +Pt 5.64360312 6.54562194 12.61780582 +Pt 8.48007627 6.53681339 12.57153292 +Pt 0.00142415 -0.01240575 15.00925857 +Pt 2.82735823 -0.00196653 14.9265983 +Pt 5.61211451 -0.02683909 14.8853745 +Pt 1.43588405 2.46717286 14.88858728 +Pt 4.22022528 2.45463101 14.92227649 +Pt 7.05087889 2.45382595 14.99913605 +Pt 2.81535293 4.89738665 14.92568073 +Pt 5.64855855 4.9123304 14.92877667 +Pt 8.48711811 4.91278611 14.9139369 +O 7.39820111 2.26336701 17.12253507 +C 7.49860209 1.06194063 17.57198434 +H 8.16902591 0.92114455 18.43048606 +H 6.65408487 0.36821832 17.49104058 +H 8.39661722 0.24330547 16.65744553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1176, +label = "CC(=O)[Pt] + O[Pt] <=> O=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.3858e-18,'m^2/(molecule*s)'), n=2.54622, Ea=(167.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01568, dn = +|- 0.00200467, dEa = +|- 0.0126253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 O u0 p2 c0 {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02809919 1.65127535 12.59109449 +Pt 2.80553305 1.64931197 12.59677997 +Pt 5.63456015 1.64667982 12.59016183 +Pt 1.39847879 4.07591207 12.64441982 +Pt 4.22300614 4.10178506 12.59665892 +Pt 7.05572681 4.10783196 12.58909382 +Pt 2.83169411 6.55900682 12.64589938 +Pt 5.63914234 6.55501692 12.59373779 +Pt 8.47549038 6.55171665 12.59058627 +Pt -0.1422195 0.00634928 14.9346917 +Pt 2.81977511 0.00750076 14.90132693 +Pt 5.57345326 0.04375632 14.94508879 +Pt 1.33117738 2.57897377 14.9432052 +Pt 4.18185087 2.49693612 14.92160364 +Pt 6.96409329 2.51723227 14.9055907 +Pt 2.7638473 4.94327317 14.94572316 +Pt 5.59445806 4.93856362 14.92157113 +Pt 8.41298327 4.96233269 14.94414075 +O 6.68526013 1.18872656 18.25211149 +C 7.76921828 3.34807531 18.52482453 +C 7.52547549 1.97924817 17.9365691 +H 7.0950933 3.51983415 19.36603052 +H 8.81509825 3.41801546 18.8324765 +H 7.61506845 4.09202749 17.73946484 +O 0.92320279 1.09666757 16.41801743 +H 0.05771453 1.53534712 17.10035279 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1177, +label = "[Pt]=CCC=[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99628e-08,'m^2/(molecule*s)'), n=0.448506, Ea=(103.98,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03492, dn = +|- 0.00442181, dEa = +|- 0.0278485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02937486 1.63578586 12.6466401 +Pt 2.81922834 1.61047031 12.6273532 +Pt 5.66562837 1.64681347 12.64729439 +Pt 1.38524725 4.09144551 12.58993936 +Pt 4.24787098 4.10015153 12.59952484 +Pt 7.06005611 4.11176807 12.58539702 +Pt 2.81807421 6.56299309 12.62210859 +Pt 5.63700079 6.58188774 12.65601461 +Pt 8.49217276 6.5862678 12.64096741 +Pt -0.08622516 -0.00669917 15.15000129 +Pt 2.80678352 0.07225031 15.15561479 +Pt 5.67807532 0.02390712 15.10031658 +Pt 1.43501927 2.43552524 14.92192197 +Pt 4.21006157 2.43535417 14.91984783 +Pt 7.11799033 2.5206263 14.98427461 +Pt 2.79782008 4.84855191 14.86014436 +Pt 5.52327855 4.88358304 14.91166115 +Pt 8.56126605 4.92772894 14.91286888 +C 6.95367494 1.24684334 17.62468141 +C 7.46623408 2.5053593 16.96011346 +C 6.99610977 0.04755131 16.67804034 +H 7.53759292 1.01237557 18.52759833 +H 5.90794649 1.37085538 17.94428519 +H 8.49183703 2.76091551 17.2542993 +H 6.98136644 -0.90128709 17.22293225 +N 6.91797099 5.10191265 17.40229741 +N 6.98770821 5.5380075 16.15009984 +H 7.70097733 5.45662974 17.96274374 +H 6.9551343 3.9105868 17.3663368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1178, +label = "OCC#[Pt] + C=C=[Pt] <=> C=C(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85924e-13,'m^2/(molecule*s)'), n=1.34307, Ea=(200.866,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03412, dn = +|- 0.00432294, dEa = +|- 0.0272258 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03172505 1.63262122 12.60507332 +Pt 2.85323537 1.64631927 12.62490255 +Pt 5.65969257 1.65264189 12.58957148 +Pt 1.44852473 4.10838453 12.62950136 +Pt 4.2316034 4.1094978 12.68805541 +Pt 7.06888427 4.12330922 12.58190115 +Pt 2.84779592 6.54811357 12.61713386 +Pt 5.63278156 6.52065253 12.71923415 +Pt 8.49733731 6.5713935 12.61578804 +Pt 0.00537308 0.0488258 15.14328297 +Pt 2.8091331 4.697e-05 14.95620033 +Pt 5.63652194 -0.00167378 14.94991816 +Pt 1.45802239 2.47128882 14.9314144 +Pt 4.23129131 2.42238564 15.0533139 +Pt 7.18602305 2.49904575 14.85725779 +Pt 2.8400903 4.91050363 15.14229677 +Pt 5.70010245 4.90210375 15.19496327 +Pt 8.51621804 4.94096471 14.8920796 +O 6.75026482 1.02356018 17.64501951 +C 6.04054999 2.6915759 17.53064069 +C 5.76957532 3.07942719 16.16410127 +H 5.17673471 2.51270537 18.16942947 +H 6.86861751 3.20128518 18.01577682 +H 6.20154762 0.57238337 18.31509858 +C 6.96028662 -1.52346313 17.0691367 +C 6.95943403 -0.19159598 16.43628766 +H 6.02921425 -1.82407261 17.5560989 +H 7.846051 -1.76839693 17.6561326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1179, +label = "N=C=[Pt] + vacantX <=> N=[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0546e-07,'m^2/(molecule*s)'), n=0.223539, Ea=(258.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00835, dn = +|- 0.00107123, dEa = +|- 0.0067466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {3,D} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 {3,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01733817 1.62217884 12.59854998 +Pt 2.86882425 1.63093233 12.61901031 +Pt 5.66118747 1.6167857 12.64362696 +Pt 1.37852419 4.07742021 12.62448493 +Pt 4.22161275 4.05916262 12.60761191 +Pt 7.05603376 4.07671168 12.61466646 +Pt 2.8194278 6.51821268 12.58584169 +Pt 5.65508854 6.53639131 12.59496349 +Pt 8.4779209 6.48060677 12.65154195 +Pt -0.04763778 -0.01285423 14.91480589 +Pt 2.79227269 0.02009045 14.94996927 +Pt 5.61191232 -0.06978532 14.9133607 +Pt 1.44947929 2.40744217 14.901214 +Pt 4.17851992 2.40327482 15.1574911 +Pt 7.14037492 2.3452055 14.97468453 +Pt 2.73767462 4.89753181 14.91869266 +Pt 5.53965405 5.03877353 14.91478706 +Pt 8.40932045 4.9376517 15.14081822 +N 7.57452805 3.71063727 16.52506317 +C 5.71453322 3.39735513 15.87948893 +H 8.1349696 3.21980213 17.23415378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1180, +label = "CCC#[Pt] + vacantX <=> CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.125475,'m^2/(molecule*s)'), n=-1.89391, Ea=(55.7065,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01767, dn = +|- 0.00225669, dEa = +|- 0.0142126 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00890905 1.63488859 12.62147043 +Pt 2.83073302 1.64450057 12.6256876 +Pt 5.68515693 1.64536846 12.63024353 +Pt 1.42311053 4.07558164 12.62182356 +Pt 4.25427695 4.08541849 12.59854366 +Pt 7.08651753 4.07355728 12.62409315 +Pt 2.8422895 6.53996812 12.6027804 +Pt 5.6668569 6.54024012 12.60366591 +Pt 8.50155144 6.53448764 12.58393773 +Pt 0.0181499 -0.02977241 14.96759036 +Pt 2.86510602 -0.02011995 14.92551085 +Pt 5.66454131 -0.0216947 14.92610813 +Pt 1.49340224 2.43574813 15.05858586 +Pt 4.26795297 2.44474245 14.93316112 +Pt 7.04622632 2.43435506 15.0804962 +Pt 2.86210803 4.91256847 14.9299458 +Pt 5.66650188 4.9103657 14.92798838 +Pt 8.51009321 4.9347714 14.94492201 +C 8.59651187 2.38597852 17.80681437 +C 7.27340395 2.6353108 18.54321472 +C 8.52611455 2.38917126 16.3176364 +H 9.02474358 1.41606117 18.09429495 +H 9.34541621 3.13693728 18.09030947 +H 7.45253997 2.61556983 19.62033657 +H 6.53674987 1.8685 18.29795663 +H 6.85763748 3.60849032 18.27635325 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1181, +label = "[Pt]=CCC=[Pt] + [Pt]C=N <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06506e-08,'m^2/(molecule*s)'), n=0.407473, Ea=(139.038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02157, dn = +|- 0.002749, dEa = +|- 0.0173131 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01276823 1.61751457 12.62779825 +Pt 2.86293614 1.62234626 12.63925055 +Pt 5.6354804 1.57663893 12.64898806 +Pt 1.3806284 4.06868877 12.64709352 +Pt 4.24902748 4.06045971 12.6201254 +Pt 7.06169009 4.02763553 12.60426954 +Pt 2.7947145 6.52173883 12.65395995 +Pt 5.67349991 6.5493278 12.58436756 +Pt 8.47540137 6.48112079 12.62186656 +Pt 0.04320983 -0.08203824 14.92087413 +Pt 2.90190224 0.08198663 15.01677331 +Pt 5.60628259 -0.28558381 15.03686414 +Pt 1.4843995 2.36167412 14.93445464 +Pt 4.37245448 2.51518093 15.20380982 +Pt 7.05889877 2.12816172 15.00736114 +Pt 2.85224897 4.7912015 14.92589796 +Pt 5.66733778 4.97103514 14.90580041 +Pt 8.43975523 4.57466793 15.07216823 +C 6.39090326 3.68327111 17.41119682 +C 6.92560885 4.64099923 16.377092 +C 5.88218809 2.46647246 16.64154711 +H 5.59086865 4.15732908 17.99754425 +H 7.17301004 3.36166882 18.11527629 +H 7.25149634 5.9090439 17.06481107 +H 5.69735672 1.60188093 17.2820698 +N 4.86416635 -0.38204967 16.985266 +C 3.48343126 -0.32293884 16.95610409 +H 2.97534267 0.30588789 17.69703302 +H 5.25493942 -1.19550339 17.45994916 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1182, +label = "CC=[Pt] + [Pt]N=O <=> CC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73318e-12,'m^2/(molecule*s)'), n=1.45872, Ea=(61.9768,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02652, dn = +|- 0.00337223, dEa = +|- 0.0212382 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02241482 1.63486116 12.61455904 +Pt 2.86029979 1.60374231 12.60227428 +Pt 5.70510467 1.63690028 12.60642909 +Pt 1.43342794 4.11731098 12.61171099 +Pt 4.28172779 4.10797984 12.60137071 +Pt 7.10164393 4.08438141 12.59897923 +Pt 2.86427705 6.54534271 12.58315353 +Pt 5.70989486 6.53601908 12.66745088 +Pt 8.49983746 6.54327736 12.68581109 +Pt 0.05748617 -0.0120783 14.93222209 +Pt 2.91438659 0.06430058 15.20652144 +Pt 5.76217018 0.01475459 14.91716042 +Pt 1.50152158 2.4468639 14.88881898 +Pt 4.28924208 2.45667699 14.88321802 +Pt 7.15437219 2.42114243 15.04291117 +Pt 2.91214821 4.91093747 14.92426309 +Pt 5.7129141 4.88313082 15.04738176 +Pt 8.58830794 4.91119767 14.99749616 +C 6.70939958 3.79642809 17.78046781 +C 7.01868538 3.98370468 16.30953994 +H 6.62736478 4.76925696 18.27679159 +H 5.7651111 3.25893617 17.89002687 +H 7.50445749 3.21996296 18.26561846 +H 8.22253133 4.640611 16.59232428 +O 7.68865691 8.2342823 17.8359664 +N 7.12769765 7.43434229 17.16737429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1183, +label = "C=C(O)[Pt] + O=C(O)[Pt] <=> C=C(O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35117e-19,'m^2/(molecule*s)'), n=2.03212, Ea=(57.6856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02724, dn = +|- 0.00346228, dEa = +|- 0.0218053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00963901 1.64858901 12.64113589 +Pt 2.80026496 1.63098152 12.60751179 +Pt 5.6877992 1.63416288 12.60778855 +Pt 1.41902245 4.09429295 12.59439297 +Pt 4.27035088 4.08619583 12.59839653 +Pt 7.09225214 4.0950251 12.62016254 +Pt 2.84441061 6.547559 12.58340353 +Pt 5.66930362 6.51661945 12.63256542 +Pt 8.50412889 6.52149482 12.62830212 +Pt 0.01018355 -0.00012977 14.92838585 +Pt 2.86844715 -0.03323146 14.9475378 +Pt 5.68589055 -0.01247476 14.93290628 +Pt 1.48447555 2.40515047 14.93968258 +Pt 4.25044422 2.40529079 14.88309666 +Pt 7.03604168 2.46856119 15.04147128 +Pt 2.87956514 4.92083638 14.86717891 +Pt 5.65527993 4.9108453 15.02985485 +Pt 8.56152178 4.89157789 15.0443618 +O 6.93578644 2.39422469 17.96889954 +C 5.95850265 4.35172431 17.01885494 +C 6.97100631 3.25957263 16.92879912 +H 5.0284572 3.9820755 17.45996815 +H 6.29083038 5.24588502 17.5481857 +H 7.58157701 1.6808439 17.81740344 +O 8.94535012 4.94687284 17.99380609 +O 9.64348164 3.07911789 17.02059428 +C 8.84660909 4.07446159 16.94589998 +H 8.450524 5.75522933 17.78153364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1184, +label = "O=C=C[Pt] + N[Pt] <=> O=C=C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.20793e-07,'m^2/(molecule*s)'), n=0.527123, Ea=(65.9797,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01721, dn = +|- 0.00219847, dEa = +|- 0.0138459 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01951097 1.62227792 12.60882873 +Pt 2.85559018 1.64056941 12.6133402 +Pt 5.6583006 1.63458326 12.63794742 +Pt 1.39973608 4.08130003 12.61127408 +Pt 4.25136685 4.07255408 12.6367145 +Pt 7.08080412 4.08056663 12.6128697 +Pt 2.82417155 6.52717416 12.58484526 +Pt 5.6490046 6.51716419 12.60870957 +Pt 8.48810641 6.51635288 12.61101468 +Pt -0.01057979 -0.02021282 14.93022682 +Pt 2.79807261 -0.02598659 14.91036537 +Pt 5.66965982 -0.02397271 14.91414181 +Pt 1.3884212 2.4145536 14.90867481 +Pt 4.13878097 2.37566385 15.02784939 +Pt 7.10273182 2.43057908 15.00180307 +Pt 2.82594049 4.90033755 14.91311346 +Pt 5.66853445 4.91529495 15.00065488 +Pt 8.56102185 4.93047491 15.05863721 +O 8.30227749 4.76465481 17.98573871 +C 6.59921957 3.79675007 16.46582789 +C 7.78373563 4.47890805 16.94483791 +H 5.61353972 3.22548396 17.080235 +N 4.4004823 2.53184742 17.08709896 +H 3.63588704 3.04759714 17.5223776 +H 4.4464057 1.61456565 17.5302975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1185, +label = "C=CC=[Pt] + N#[Pt] <=> N=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26574e-14,'m^2/(molecule*s)'), n=1.7217, Ea=(114.447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02463, dn = +|- 0.00313504, dEa = +|- 0.0197444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01080979 1.61014412 12.62176287 +Pt 2.86547731 1.6326689 12.63735356 +Pt 5.65994732 1.63606056 12.63291236 +Pt 1.42948311 4.06913642 12.56069309 +Pt 4.2669573 4.06049742 12.64791261 +Pt 7.07108077 4.08501268 12.6135197 +Pt 2.83673843 6.53037701 12.60998596 +Pt 5.61834127 6.51170843 12.67393883 +Pt 8.49882407 6.55018653 12.59850455 +Pt 0.04495886 -0.07684653 15.13417469 +Pt 2.79038628 -0.06651073 14.93059354 +Pt 5.60363916 -0.07874814 14.94895552 +Pt 1.40720082 2.42802816 14.88288992 +Pt 4.14198261 2.33654541 15.13125504 +Pt 7.15855473 2.56624785 14.95642596 +Pt 2.83443408 4.8448958 14.89073974 +Pt 5.6749942 4.90113372 15.11840893 +Pt 8.55432588 4.92128462 14.85637924 +C 5.35466044 2.56991623 17.01627737 +C 3.98834425 2.50889973 17.32543738 +C 6.25223353 3.57583274 16.61623488 +H 6.29034001 1.3740697 16.95000949 +H 3.57559524 1.59455314 17.7382589 +H 3.43885183 3.4208795 17.5516104 +H 6.98513097 3.95927493 17.32763366 +N 6.96286039 0.84001519 16.08054077 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1186, +label = "O=C=C[Pt] + [Pt]C#N <=> O=C=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000491353,'m^2/(molecule*s)'), n=-0.872877, Ea=(122.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01648, dn = +|- 0.00210545, dEa = +|- 0.0132601 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,T} +7 *2 C u0 p0 c0 {6,T} {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02190315 1.64293629 12.63381051 +Pt 2.83064003 1.62625003 12.56748632 +Pt 5.69188511 1.64513572 12.63347112 +Pt 1.40728646 4.08855196 12.60666129 +Pt 4.25922082 4.0886057 12.60223126 +Pt 7.08121753 4.09917857 12.62654704 +Pt 2.83174693 6.53786604 12.59622653 +Pt 5.66128397 6.52000074 12.62794174 +Pt 8.50160982 6.52386817 12.62127902 +Pt -0.0005889 0.00892127 14.92595615 +Pt 2.84589513 0.01470631 14.92380236 +Pt 5.66571129 -0.00523611 14.93672486 +Pt 1.45549069 2.429424 14.91223902 +Pt 4.22279809 2.41796858 14.89481786 +Pt 7.0834603 2.45781692 15.07804651 +Pt 2.83095713 4.9038478 14.90401666 +Pt 5.62463518 4.93675716 15.02544393 +Pt 8.55079748 4.92944156 15.05227572 +O 8.86880137 4.69153162 17.92788354 +C 7.22460794 3.24167857 16.87682743 +C 8.26977196 4.30038902 16.962995 +H 7.04615582 2.63265887 17.76361511 +N 5.31473311 4.54509918 18.11083244 +C 5.63724135 4.54064269 16.96724313 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1187, +label = "CC(O)=[Pt] + CN[Pt] <=> CN=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56188e-08,'m^2/(molecule*s)'), n=0.571396, Ea=(118.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01645, dn = +|- 0.00210162, dEa = +|- 0.013236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 N u0 p1 c0 {11,S} {15,D} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02713684 1.61276442 12.65158478 +Pt 2.82555352 1.62322383 12.58324843 +Pt 5.68113466 1.61105476 12.64374063 +Pt 1.39477118 4.06170661 12.56559558 +Pt 4.26299364 4.06298939 12.56309798 +Pt 7.07559171 4.05553469 12.60659881 +Pt 2.82932142 6.52355027 12.59565534 +Pt 5.63783151 6.56194974 12.65066661 +Pt 8.51682076 6.56046183 12.65449805 +Pt -0.00163575 -0.108731 15.05035329 +Pt 2.83051931 -0.03067728 14.96583708 +Pt 5.66528436 -0.10277087 15.05677398 +Pt 1.40526169 2.38242472 14.90144564 +Pt 4.24453774 2.38186805 14.89069221 +Pt 7.06794512 2.61208697 15.06397005 +Pt 2.82773675 4.75212035 14.82628695 +Pt 5.6530181 4.90445395 14.90560118 +Pt 8.49899721 4.90162851 14.91157914 +O 8.26476018 2.889486 17.72024607 +C 5.86591565 2.88723943 17.9442647 +C 7.07938113 2.47398694 17.14508143 +H 5.7234483 3.97497056 17.89546521 +H 4.95985217 2.41415922 17.56136315 +H 5.99896016 2.59562316 18.99534507 +H 8.09031236 3.51413209 18.44615854 +N 7.08152052 -0.0709265 16.55769608 +C 7.07955447 -1.01223587 17.68114541 +H 6.18228221 -0.84288018 18.28807561 +H 7.08180604 -2.05644974 17.3453376 +H 7.97109965 -0.83599141 18.29426569 +H 7.11408144 1.21248581 16.97035112 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1188, +label = "OC[Pt] + O[Pt] <=> OC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08578e-19,'m^2/(molecule*s)'), n=2.59576, Ea=(41.0764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01332, dn = +|- 0.00170532, dEa = +|- 0.0107401 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00585715 1.63416248 12.58063708 +Pt 2.82110008 1.61225915 12.61993149 +Pt 5.65094557 1.63613732 12.5867235 +Pt 1.41600566 4.07955694 12.57335268 +Pt 4.25906608 4.1014392 12.63934063 +Pt 7.05605812 4.09296435 12.61627028 +Pt 2.8221936 6.5337788 12.58043005 +Pt 5.66377549 6.52054218 12.64217915 +Pt 8.4762498 6.54076137 12.60646897 +Pt -0.05281257 0.00775124 14.89361773 +Pt 2.80747009 0.04292635 14.96766362 +Pt 5.65299577 0.00172074 14.90243793 +Pt 1.36750489 2.47612861 14.92403583 +Pt 4.21794613 2.45579989 14.91324459 +Pt 7.05635245 2.43785976 14.90537245 +Pt 2.77340044 4.9059475 14.92592642 +Pt 5.59377301 4.86472437 15.11307692 +Pt 8.48414656 4.88665974 14.89150302 +O 6.34548508 3.9163054 17.82889874 +C 5.64672897 4.88100399 17.1717809 +H 4.66585836 4.95526615 17.65002804 +H 6.30923746 6.07013846 17.14862399 +H 7.22221447 3.81840314 17.41064071 +O 2.73919972 -0.24289896 17.10229238 +H 2.21689571 0.47892019 17.49338949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1189, +label = "CCC[Pt] + [Pt]N=O <=> CCC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69637e-08,'m^2/(molecule*s)'), n=-0.608181, Ea=(152.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02155, dn = +|- 0.00274702, dEa = +|- 0.0173007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {14,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00777256 1.6509066 12.56695189 +Pt 2.84124134 1.65084049 12.5743833 +Pt 5.67434595 1.6446081 12.57925659 +Pt 1.452174 4.10809278 12.62572929 +Pt 4.26453453 4.11885877 12.67133747 +Pt 7.05785735 4.11192467 12.63091703 +Pt 2.84026316 6.52305799 12.64011555 +Pt 5.66815204 6.53271422 12.62486299 +Pt 8.50418138 6.5473161 12.58556905 +Pt 0.025697 0.06519853 14.9021357 +Pt 2.85830048 0.0472177 14.89022421 +Pt 5.65994028 0.05524772 14.91354005 +Pt 1.42497192 2.45550093 14.90820192 +Pt 4.26004795 2.45333412 14.89881382 +Pt 7.10906471 2.45015378 14.91181879 +Pt 2.81090013 4.96833269 15.09570303 +Pt 5.71211076 4.91823571 15.13256441 +Pt 8.50790176 4.9252606 14.895494 +C 6.1423325 5.978479 17.99177832 +C 5.81557604 5.68162163 19.46424733 +C 5.78981826 4.86592329 17.06189958 +H 5.69460249 6.92349216 17.66490209 +H 7.2309806 6.12779614 17.87828392 +H 4.7371076 5.62742751 19.6295736 +H 6.21345235 6.4727809 20.10196056 +H 6.26552809 4.73744748 19.78015128 +H 5.84720642 3.86131443 17.4983514 +H 3.96730709 4.71822202 17.38803813 +O 2.35260242 5.68242415 17.90184346 +N 2.95918353 4.98111082 17.09569497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1190, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86432e-07,'m^2/(molecule*s)'), n=0.47456, Ea=(240.725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01181, dn = +|- 0.00151218, dEa = +|- 0.00952369 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0514222 1.64443275 12.65764087 +Pt 2.80702904 1.5932633 12.62326959 +Pt 5.67036864 1.68128933 12.65494411 +Pt 1.39903293 4.07623175 12.58322206 +Pt 4.22119853 4.11536228 12.65720572 +Pt 7.00561816 4.09538618 12.60300718 +Pt 2.80574833 6.5567426 12.60803491 +Pt 5.62681042 6.56161521 12.65125051 +Pt 8.46284684 6.57994513 12.58701026 +Pt -0.09430342 0.1664648 15.04534104 +Pt 2.8023511 -0.01381231 15.2860262 +Pt 5.58927276 0.07984081 14.89736549 +Pt 1.3962053 2.43514478 14.89746377 +Pt 4.1519979 2.39700325 14.91979472 +Pt 7.05402773 2.55792552 15.25138178 +Pt 2.59941309 4.87950354 14.98276691 +Pt 5.46196756 4.87613957 15.08122133 +Pt 8.42538145 4.90769898 14.78076389 +C 7.63411503 4.76028399 17.48421655 +C 7.32534734 3.23535471 17.25774083 +C 7.19605016 5.53730597 16.23461639 +H 7.1090012 5.11257173 18.38381648 +H 8.70335225 4.92192137 17.64383831 +H 8.13025378 2.62270661 17.66388694 +H 6.37311658 2.96163578 17.71570135 +N 3.87263456 5.87640033 16.0203991 +H 5.84262402 5.04366218 16.62640437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1191, +label = "CN[Pt] + NC=[Pt] <=> NC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76338e-13,'m^2/(molecule*s)'), n=1.52655, Ea=(73.9292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01135, dn = +|- 0.00145427, dEa = +|- 0.00915897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02490217 1.61242597 12.66460404 +Pt 2.82213725 1.62640472 12.5810919 +Pt 5.67432146 1.64074128 12.6443803 +Pt 1.39973764 4.08061064 12.58061298 +Pt 4.23457285 4.08165457 12.59234463 +Pt 7.0690871 4.06288351 12.61763586 +Pt 2.83470243 6.54287314 12.63214764 +Pt 5.6315446 6.55006358 12.63008743 +Pt 8.48064631 6.53754242 12.5790858 +Pt -0.02082613 -0.06107082 15.12772512 +Pt 2.82082638 -0.01218623 14.93018733 +Pt 5.6097519 -0.02612358 14.91810423 +Pt 1.41707211 2.44780266 14.89534939 +Pt 4.20107754 2.43636317 14.91339665 +Pt 7.04064929 2.48066958 15.06239349 +Pt 2.79295837 4.86650804 14.91229888 +Pt 5.63994621 4.89454755 14.90385817 +Pt 8.48373711 4.91551578 14.91465886 +N 7.3077707 2.46984741 17.14927269 +C 6.17593481 2.76164771 18.04239955 +H 5.79920253 3.77620309 17.88949551 +H 5.36617622 2.055773 17.85440596 +H 6.50502809 2.66801565 19.08544724 +H 8.04675458 3.15365229 17.32107641 +N 8.28275759 -1.01924242 17.86327512 +C 8.2542335 0.01304691 17.05098079 +H 8.10431578 -0.90310782 18.85397196 +H 8.41668128 -1.97073744 17.52288069 +H 7.81539782 1.2892642 17.32585887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1192, +label = "O=CO[Pt] + [Pt] <=> O=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01906e-08,'m^2/(molecule*s)'), n=-0.214235, Ea=(53.1844,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0161, dn = +|- 0.00205839, dEa = +|- 0.0129637 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0077948 1.63936995 12.61272682 +Pt 2.83267346 1.63873121 12.58161506 +Pt 5.67420825 1.64537046 12.59737027 +Pt 1.4047092 4.09155166 12.62355422 +Pt 4.25563014 4.08703448 12.58446485 +Pt 7.10201166 4.08966467 12.64663269 +Pt 2.83354769 6.5400759 12.59106592 +Pt 5.66128084 6.53771677 12.59208102 +Pt 8.49500453 6.52607339 12.61619327 +Pt 0.00364925 -0.00104107 14.926105 +Pt 2.82388159 0.0129091 14.90650957 +Pt 5.67276564 0.01738685 14.89630624 +Pt 1.42708774 2.4306483 14.91302659 +Pt 4.24242702 2.44603128 14.91660647 +Pt 7.07013644 2.43422858 15.02826368 +Pt 2.85329296 4.90205556 14.89708201 +Pt 5.64713664 4.90457307 14.91708916 +Pt 8.48350714 4.89132822 15.03506226 +O 6.92505821 4.01039904 17.95089983 +O 8.76459972 5.11214657 17.10718671 +C 7.9583156 4.67776545 18.0324579 +H 8.32747838 5.0005649 19.02402837 +H 6.97208261 2.6441942 16.57499907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1193, +label = "CN=[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.88866e-08,'m^2/(molecule*s)'), n=0.804205, Ea=(145.448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03772, dn = +|- 0.00477033, dEa = +|- 0.0300434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01001583 1.64899534 12.62312095 +Pt 2.8426275 1.64735492 12.62487751 +Pt 5.66412052 1.63431577 12.62495857 +Pt 1.41644857 4.09170861 12.58536047 +Pt 4.25823833 4.09732376 12.60582838 +Pt 7.0709192 4.10364617 12.60313174 +Pt 2.81537649 6.55646121 12.62614717 +Pt 5.66446671 6.51624034 12.60848663 +Pt 8.52107651 6.56507318 12.64098074 +Pt 0.01944523 -0.00398539 14.9210145 +Pt 2.78634145 -0.00329683 14.92462201 +Pt 5.6504994 0.01238685 15.06163013 +Pt 1.41486414 2.46529933 14.93035658 +Pt 4.14604554 2.44667925 14.96257347 +Pt 7.17325576 2.4515362 14.94894377 +Pt 2.80261989 4.91147116 14.91382972 +Pt 5.65060549 4.98415054 15.08461991 +Pt 8.51006889 4.90815867 14.90728736 +N 5.66543318 3.16576268 16.13039012 +C 5.67229859 2.86622563 17.47471698 +H 6.60810912 3.08648057 17.99412824 +H 4.76228344 3.13606324 18.017021 +H 5.59136492 1.42555825 17.41015616 +N 6.50385042 -0.43292511 17.78965412 +N 5.63663052 0.22939038 17.04649942 +H 6.86324091 0.00159475 18.63368635 +H 7.01204167 -1.21084008 17.36954637 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1194, +label = "[Pt]C=N + vacantX <=> [Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0589e-07,'m^2/(molecule*s)'), n=0.896045, Ea=(84.2562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07194, dn = +|- 0.0089503, dEa = +|- 0.0563687 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {5,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,S} +products: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,D} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01913217 1.62880363 12.62642149 +Pt 2.81833224 1.62002246 12.57667377 +Pt 5.66786582 1.63429171 12.60555276 +Pt 1.41798962 4.07579053 12.58345906 +Pt 4.25606453 4.08573733 12.61742331 +Pt 7.07131019 4.08248423 12.60629405 +Pt 2.83012506 6.53174059 12.59943667 +Pt 5.65325899 6.50347371 12.65102671 +Pt 8.48938157 6.53698138 12.5853584 +Pt -0.00671938 -0.00517377 14.94726447 +Pt 2.83158584 0.00430205 14.92845265 +Pt 5.65772616 -0.01426295 14.91758872 +Pt 1.4187535 2.44108856 14.92832884 +Pt 4.19625356 2.41485598 14.89001363 +Pt 7.09689673 2.42737514 14.99724992 +Pt 2.81467162 4.89574183 14.9194912 +Pt 5.65096168 4.91957943 15.06962172 +Pt 8.52846238 4.91369056 14.88726169 +N 5.7843744 4.42557292 18.04250069 +C 5.96814174 4.19540069 16.8535163 +H 6.67412503 3.04535489 16.56354269 +H 6.08509647 3.85488853 18.82299455 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1195, +label = "CO[Pt] + [Pt]N=O <=> CON=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.38754e-11,'m^2/(molecule*s)'), n=0.883252, Ea=(71.4616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00331, dn = +|- 0.000425658, dEa = +|- 0.00268078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *2 N u0 p1 c0 {7,D} {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02780251 1.66715069 12.63288475 +Pt 2.81923644 1.64899513 12.57733792 +Pt 5.67514894 1.66679074 12.63574991 +Pt 1.41418375 4.10441869 12.58528909 +Pt 4.24115347 4.10942942 12.59695722 +Pt 7.07544422 4.09724254 12.60252069 +Pt 2.82130125 6.56002087 12.59813433 +Pt 5.6509956 6.55450645 12.59405679 +Pt 8.48711289 6.56770936 12.57841616 +Pt -0.01362468 0.02560624 14.92944532 +Pt 2.81345363 0.04204416 14.91991589 +Pt 5.63383327 0.01731434 14.92611919 +Pt 1.41125874 2.48843287 14.91698538 +Pt 4.18767981 2.47914377 14.90696752 +Pt 7.03377585 2.47035472 15.05172679 +Pt 2.81421455 4.94328895 14.9247501 +Pt 5.63992007 4.96552341 14.91058049 +Pt 8.50701356 4.96215019 14.8758155 +O 6.48023716 4.3072305 17.32543456 +C 5.73527498 4.53035938 18.52691655 +H 6.35927739 4.33496798 19.40533896 +H 5.45944085 5.58520175 18.49745665 +H 4.83429525 3.9108286 18.55909494 +O 6.49656639 2.02802129 17.95661743 +N 6.88977693 2.76154787 17.11171002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1196, +label = "O=CC#[Pt] + C#[Pt] <=> C=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45595e-13,'m^2/(molecule*s)'), n=1.65868, Ea=(162.137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03307, dn = +|- 0.00419229, dEa = +|- 0.026403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {8,T} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01876219 1.62677594 12.62343528 +Pt 2.81722592 1.60200438 12.6030336 +Pt 5.66263623 1.62412475 12.60714874 +Pt 1.41956077 4.07852071 12.58342746 +Pt 4.26461816 4.12856059 12.57425831 +Pt 7.07472111 4.07500301 12.63014841 +Pt 2.82279053 6.56199878 12.63396765 +Pt 5.71522218 6.51985852 12.71604184 +Pt 8.49292056 6.53857836 12.63580953 +Pt 0.05715491 -0.04069285 14.95283498 +Pt 2.88800168 0.01460958 15.24670063 +Pt 5.72314741 -0.07905014 15.04806749 +Pt 1.39226601 2.42586624 14.91216703 +Pt 4.13423666 2.51623169 14.82012915 +Pt 7.12950157 2.35607274 15.03890891 +Pt 2.8193456 4.91013141 14.90083563 +Pt 5.69892049 4.91959269 15.14822595 +Pt 8.52013681 4.847073 14.91021218 +O 5.16143584 2.97906031 18.51617364 +C 5.24528146 2.58082991 17.39691661 +C 5.59850861 3.11840518 16.08026831 +H 4.83333727 1.34770281 17.11368705 +C 4.42929326 0.13451622 16.52185888 +H 4.3991136 -0.44403453 17.45264582 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1197, +label = "CC(O)=[Pt] + vacantX <=> [Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.94476e-09,'m^2/(molecule*s)'), n=0.698225, Ea=(79.6311,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02999, dn = +|- 0.00380651, dEa = +|- 0.0239733 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *4 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *4 X u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {9,S} +9 *5 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00170589 1.64388708 12.63811819 +Pt 2.82609078 1.6354871 12.60734207 +Pt 5.6859325 1.64370865 12.64649954 +Pt 1.41544682 4.06708027 12.61359504 +Pt 4.24412233 4.07872125 12.59986119 +Pt 7.07859112 4.05877498 12.63157308 +Pt 2.82541662 6.53026623 12.58638757 +Pt 5.6677478 6.53021467 12.57798002 +Pt 8.49641352 6.53637235 12.58232059 +Pt 0.00305127 -0.02642326 14.87351272 +Pt 2.83048424 -0.00372809 14.91880874 +Pt 5.65065357 -0.01459864 14.92481899 +Pt 1.4438418 2.4523555 15.05158957 +Pt 4.2291706 2.44294785 14.93537636 +Pt 7.06049788 2.44445516 15.14231479 +Pt 2.82740785 4.9015839 14.92801132 +Pt 5.65412035 4.91242537 14.90561008 +Pt 8.49985286 4.92015662 14.90278024 +O 6.70935674 3.57332658 17.72488744 +C 8.33753699 1.83724041 17.76425917 +C 7.35703444 2.56253811 17.10154466 +H 8.59340259 0.84079234 17.43318615 +H 8.56123202 2.07155871 18.80564575 +H 9.58457168 2.36125914 16.64919909 +H 6.95762705 3.59847717 18.66734195 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1198, +label = "O=C(O)[Pt] + OC=[Pt] <=> OC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.23531e-18,'m^2/(molecule*s)'), n=2.68, Ea=(227.379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03328, dn = +|- 0.00421816, dEa = +|- 0.0265659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01490497 1.64721148 12.61249772 +Pt 2.82938933 1.63766117 12.5766183 +Pt 5.66889548 1.6474067 12.59969318 +Pt 1.39120611 4.10469375 12.63450686 +Pt 4.24179426 4.09212233 12.57839536 +Pt 7.08913724 4.09305645 12.64315583 +Pt 2.82818616 6.54519307 12.59224987 +Pt 5.65853486 6.5475461 12.58705589 +Pt 8.48882634 6.51962693 12.63520476 +Pt 0.00195733 0.00380215 14.91638687 +Pt 2.81448787 0.03587643 14.92005443 +Pt 5.66642892 0.03825842 14.91748958 +Pt 1.42244794 2.44170516 14.90863486 +Pt 4.22703778 2.46244116 14.90911438 +Pt 7.04110007 2.41661554 15.0106352 +Pt 2.8669328 4.91678314 14.9132025 +Pt 5.64975648 4.91126699 14.89629468 +Pt 8.53296484 4.97056957 15.10880283 +O 5.80297573 2.83511134 17.90728821 +O 7.59881302 1.42379481 17.97152952 +C 7.06633347 2.427223 17.52569661 +H 5.42996814 2.1265897 18.46608204 +O 8.91137514 5.52847219 17.9155514 +C 8.49484898 4.72687266 16.97356694 +H 7.73598712 3.46005056 17.2539496 +H 8.77846489 5.14815211 18.80512837 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1199, +label = "CC=[Pt] + N[Pt] <=> C#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95318e-10,'m^2/(molecule*s)'), n=0.693122, Ea=(363.97,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10174, dn = +|- 0.0124829, dEa = +|- 0.0786171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03686237 1.65707445 12.64333993 +Pt 2.79873055 1.63838204 12.55998228 +Pt 5.68656523 1.64302478 12.62291115 +Pt 1.42429328 4.10917508 12.650738 +Pt 4.22268724 4.10227596 12.59746272 +Pt 7.08368615 4.06214489 12.62554254 +Pt 2.81751879 6.52107331 12.65198031 +Pt 5.64413986 6.56586029 12.56050682 +Pt 8.4838284 6.54551304 12.59403573 +Pt -0.01664129 0.03597574 14.92535631 +Pt 2.79873928 0.02294009 14.91852572 +Pt 5.62141961 0.01400815 14.93351967 +Pt 1.38012356 2.45569072 14.92483887 +Pt 4.17609112 2.42458627 14.81050575 +Pt 7.03251684 2.48327972 15.27774481 +Pt 2.81387304 4.91952681 15.12197355 +Pt 5.65397849 4.98454208 14.81335225 +Pt 8.46544007 4.93883077 14.93454593 +C 4.82728086 3.74356447 17.66210377 +C 6.7421072 2.6488582 17.11141013 +H 5.34435502 4.52992287 17.14101023 +H 4.39897808 2.90590096 17.1414165 +H 4.83210018 3.74112336 18.746972 +H 7.51485165 2.25970428 17.80892523 +N 3.07673724 4.76497518 17.20083963 +H 2.26921395 4.28810676 17.60472535 +H 3.09971063 5.70297241 17.6034272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1200, +label = "O=CC#[Pt] + ON=[Pt] <=> O=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73828e-13,'m^2/(molecule*s)'), n=1.63697, Ea=(126.401,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00946, dn = +|- 0.00121284, dEa = +|- 0.00763841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00050318 1.66314452 12.62256397 +Pt 2.85737505 1.6577294 12.61658477 +Pt 5.67695741 1.64318658 12.63924244 +Pt 1.43010227 4.09634446 12.58910774 +Pt 4.26009946 4.09673469 12.59052267 +Pt 7.09512187 4.1001853 12.59278244 +Pt 2.81888611 6.5735198 12.65201739 +Pt 5.67821751 6.53029451 12.60343211 +Pt 8.53461573 6.56937503 12.64726205 +Pt 0.0643218 0.0323354 14.91820016 +Pt 2.83158294 0.02922805 14.91917298 +Pt 5.69894726 -0.04219415 15.1276847 +Pt 1.44745734 2.47539534 14.93769157 +Pt 4.21961687 2.47121706 15.00322677 +Pt 7.16859777 2.47153178 15.00594854 +Pt 2.85388942 4.90496737 14.90149813 +Pt 5.6884776 4.97433258 14.96858883 +Pt 8.528893 4.90922212 14.90629782 +O 6.6313117 4.35735113 18.12717226 +C 5.64401831 4.07580201 17.47114965 +C 5.68574402 3.21800963 16.21194968 +H 4.61566644 4.33950963 17.78035177 +O 5.83283384 1.03824682 17.70850405 +N 5.72593481 -0.01332508 17.05813475 +H 5.81757446 2.04575874 17.00408374 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1201, +label = "[Pt]CCC=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99015e-05,'m^2/(molecule*s)'), n=-0.436933, Ea=(206.5,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0283, dn = +|- 0.00359593, dEa = +|- 0.0226471 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *1 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {14,D} +13 *3 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07323879 1.69015571 12.65963016 +Pt 2.90758349 1.66543716 12.60199041 +Pt 5.77070177 1.66622872 12.6128409 +Pt 1.50207857 4.10986473 12.60192825 +Pt 4.32515806 4.13681307 12.62532343 +Pt 7.18234245 4.11415654 12.6737422 +Pt 2.94167122 6.56344219 12.61223844 +Pt 5.76666516 6.57046004 12.587642 +Pt 8.60630751 6.56813168 12.63900226 +Pt 0.22273955 0.05199732 14.90945994 +Pt 2.9986619 0.03880695 14.92559282 +Pt 5.86439328 0.13994383 14.9511185 +Pt 1.57699433 2.44966732 14.99490154 +Pt 4.39390121 2.49897289 14.89660263 +Pt 7.1923676 2.52797457 15.22210657 +Pt 2.98312301 4.91275325 14.9820486 +Pt 5.77753891 4.95977144 14.93965846 +Pt 8.58209918 4.88818907 15.00716299 +C 6.02413631 1.21681518 17.73328944 +C 6.96494231 2.37345466 17.30529702 +C 6.37383563 0.03483497 16.88590025 +H 6.19021087 0.99813096 18.80005685 +H 4.98121887 1.50872456 17.59587802 +H 7.97047198 2.21346061 17.69990863 +H 6.56943225 3.32876617 17.66056553 +H 7.36579443 -0.38221041 17.10999375 +O 2.0829248 3.32879278 18.33720356 +C 1.50508006 4.90891159 16.4760709 +C 1.80178624 3.89855516 17.34662493 +H 1.53872579 6.0654839 17.01419154 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1202, +label = "ON[Pt] + O=C=C[Pt] <=> ONC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.188e-12,'m^2/(molecule*s)'), n=1.12401, Ea=(71.4263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02001, dn = +|- 0.00255237, dEa = +|- 0.0160748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {1,S} {4,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02512097 1.64329683 12.65261081 +Pt 2.81200646 1.64506326 12.58296771 +Pt 5.65070119 1.63654631 12.64152083 +Pt 1.41211067 4.10297619 12.60201041 +Pt 4.22597892 4.10484434 12.60307564 +Pt 7.06769354 4.07042195 12.61904495 +Pt 2.82621571 6.55337812 12.62028213 +Pt 5.64614234 6.55857429 12.59816541 +Pt 8.50094347 6.5651147 12.62388662 +Pt 0.0313547 0.02766119 15.02762943 +Pt 2.80284966 0.03307078 14.92349692 +Pt 5.63870235 0.03669226 15.01865918 +Pt 1.41673655 2.49454161 14.92091583 +Pt 4.196795 2.49536438 14.90151331 +Pt 7.06088742 2.53720567 15.06307018 +Pt 2.80844436 4.93306505 14.98838281 +Pt 5.64158007 4.94509412 14.91028057 +Pt 8.46217367 4.93919798 14.91008566 +O 7.78030177 2.79885353 17.97073305 +N 6.85677838 2.22746765 17.08979778 +H 5.96719107 2.61110878 17.4217921 +H 8.62722405 2.36340071 17.75425917 +O 8.55056658 -0.27738484 17.91318606 +C 6.39373718 -0.25490651 16.79083338 +C 7.84036067 -0.21632677 16.932984 +H 5.78606318 -0.511236 17.6610692 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1203, +label = "CC=[Pt] + OC[Pt] <=> OC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.90077e-19,'m^2/(molecule*s)'), n=2.26937, Ea=(82.033,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02264, dn = +|- 0.002884, dEa = +|- 0.0181634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02283713 1.62217886 12.66318762 +Pt 2.82749485 1.62823765 12.57755229 +Pt 5.67811704 1.63910803 12.63675024 +Pt 1.41193976 4.08248172 12.58356298 +Pt 4.24449065 4.08447808 12.59293799 +Pt 7.07422732 4.05283628 12.63674004 +Pt 2.84566665 6.54355874 12.63230609 +Pt 5.64226486 6.54671288 12.62283583 +Pt 8.49161356 6.53137716 12.57058586 +Pt -0.01407758 -0.03740075 15.11783657 +Pt 2.83938273 -0.00564086 14.91088277 +Pt 5.62870482 -0.02968616 14.90495695 +Pt 1.4230409 2.4454339 14.89535395 +Pt 4.21343651 2.44261614 14.90330617 +Pt 7.06574539 2.4458131 15.14580886 +Pt 2.81094376 4.87914544 14.92007 +Pt 5.64840209 4.90406857 14.90797459 +Pt 8.49265581 4.91147117 14.91106861 +C 6.02848795 2.14720445 18.02043501 +C 7.16315608 2.43661737 17.08951155 +H 5.36912738 3.02621232 18.01821525 +H 5.42389149 1.29703918 17.69952737 +H 6.38159151 1.99473256 19.04489993 +H 7.97992777 3.02629578 17.51518209 +O 1.13284735 -0.0944884 17.85300633 +C -0.04742006 0.05020402 17.16062581 +H -0.80254153 -0.59494237 17.61813622 +H -0.4802964 1.14448645 17.28753054 +H 1.861697 0.28104077 17.31931663 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1204, +label = "CN=[Pt] + O[Pt] <=> N#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46204e-11,'m^2/(molecule*s)'), n=0.698445, Ea=(220.564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11028, dn = +|- 0.0134777, dEa = +|- 0.0848824 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {9,D} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00707808 1.63751394 12.61263116 +Pt 2.84976426 1.63881772 12.61106597 +Pt 5.67472845 1.63927351 12.61141108 +Pt 1.42591371 4.08587258 12.58621444 +Pt 4.26151804 4.0933998 12.60289798 +Pt 7.08398462 4.08957289 12.60796805 +Pt 2.81762937 6.55931877 12.63668431 +Pt 5.67080913 6.50941915 12.61621696 +Pt 8.51713254 6.55177309 12.61861489 +Pt 0.06115609 -0.00223784 14.92564814 +Pt 2.83203209 -0.00310669 14.91927288 +Pt 5.70344931 0.00273159 15.02270197 +Pt 1.44127962 2.46012688 14.92909742 +Pt 4.18383117 2.42958295 14.9671063 +Pt 7.19693248 2.42697113 14.97875567 +Pt 2.83523956 4.91392017 14.9014776 +Pt 5.69120004 4.97046689 15.08207694 +Pt 8.54564017 4.92038053 14.90247425 +N 5.68715931 3.1938447 15.97016495 +C 5.71061137 2.43343942 18.32223414 +H 6.56093335 3.08197829 18.18963564 +H 4.72320269 2.86697636 18.28173688 +H 5.85909612 1.51971278 18.87194989 +O 5.6632288 0.34061807 17.0655343 +H 4.75539617 0.11200677 17.33325668 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1205, +label = "CO[Pt] + [Pt]N=N <=> CON=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.19512e-12,'m^2/(molecule*s)'), n=0.992089, Ea=(68.1758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01167, dn = +|- 0.00149471, dEa = +|- 0.00941364 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,D} {10,S} +8 N u0 p1 c0 {7,D} {9,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03539151 1.64723018 12.58556785 +Pt 2.86297385 1.65313171 12.59980301 +Pt 5.68912253 1.64232926 12.60957049 +Pt 1.44744946 4.10556191 12.60038644 +Pt 4.27146894 4.07988727 12.62768357 +Pt 7.10452644 4.11210995 12.58021812 +Pt 2.83221456 6.56876024 12.6488311 +Pt 5.67259168 6.54433794 12.57242691 +Pt 8.53084012 6.5594063 12.61201875 +Pt 0.08889247 0.03755527 14.93282374 +Pt 2.85471726 0.01606009 14.87465567 +Pt 5.75615859 0.01431235 15.02285451 +Pt 1.47561482 2.49140723 14.92683325 +Pt 4.31150291 2.53136521 14.95664471 +Pt 7.17866891 2.51658911 14.87948523 +Pt 2.9023015 4.92961648 14.95421771 +Pt 5.73792146 4.95449944 14.93584424 +Pt 8.55371726 4.92198948 14.92395948 +O 4.5372761 1.80438461 17.1796378 +C 4.961372 2.67215832 18.23308242 +H 5.97822237 3.04324916 18.06364259 +H 4.25846907 3.50940461 18.22265824 +H 4.90195616 2.15458401 19.19324904 +N 6.29810275 0.28989005 17.98678247 +N 5.58468614 0.42090042 17.01612832 +H 7.02221733 -0.42677193 17.81786693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1206, +label = "[Pt]CCC=[Pt] + NN[Pt] <=> [Pt]CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.20893e-12,'m^2/(molecule*s)'), n=0.50286, Ea=(82.9689,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01062, dn = +|- 0.00136062, dEa = +|- 0.00856917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02354786 1.61719736 12.64480418 +Pt 2.83049732 1.62620034 12.58109048 +Pt 5.68326997 1.61379408 12.64328407 +Pt 1.42794527 4.0816778 12.60938513 +Pt 4.24514406 4.07452216 12.60122126 +Pt 7.08087234 4.06826549 12.58464253 +Pt 2.83275985 6.52382185 12.64858004 +Pt 5.63798714 6.5606111 12.62085185 +Pt 8.50936325 6.55690521 12.61710446 +Pt -0.03229243 0.03438142 15.12343816 +Pt 2.82314677 -0.00562697 14.93799268 +Pt 5.67545849 -0.00750831 15.084348 +Pt 1.4054755 2.3974673 14.8959609 +Pt 4.25451584 2.38760409 14.89789916 +Pt 7.06770004 2.57213434 15.08137284 +Pt 2.83880099 4.74913008 14.95262341 +Pt 5.66818707 4.93660257 14.88126989 +Pt 8.47571599 4.92990939 14.88682027 +C 6.93154998 1.16590636 17.66573383 +C 7.04968481 2.6090794 17.1679748 +C 7.03890049 0.13654019 16.57518007 +H 7.70584858 0.95150598 18.41798081 +H 5.96358315 1.00790688 18.1611521 +H 7.98561656 3.06531024 17.48075008 +H 6.22306239 3.24123828 17.49397605 +H 7.09352148 -1.14417869 17.03152051 +N 1.99794833 4.31023034 17.92076513 +N 2.92839859 4.93160183 17.06232939 +H 1.07058714 4.5034829 17.54613286 +H 2.1344913 3.29807262 17.91392821 +H 3.86217356 4.67960743 17.39189112 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1207, +label = "C=C=C[Pt] + OC=[Pt] <=> C=C=C=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68621e-19,'m^2/(molecule*s)'), n=2.58623, Ea=(180.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01493, dn = +|- 0.00190989, dEa = +|- 0.0120285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01695054 1.64094875 12.60209781 +Pt 2.86749426 1.65218044 12.62523456 +Pt 5.65667307 1.65322107 12.62874241 +Pt 1.41228489 4.10171516 12.62833996 +Pt 4.25980589 4.06577333 12.62831 +Pt 7.09954214 4.09683581 12.62027673 +Pt 2.84090537 6.53885109 12.57564186 +Pt 5.65951304 6.52041455 12.59974159 +Pt 8.50666109 6.52559614 12.61811463 +Pt 0.0069947 0.00459874 14.92717868 +Pt 2.81168455 -0.01851514 14.89667614 +Pt 5.71206134 0.00942295 14.88716353 +Pt 1.40044947 2.43345615 14.90036464 +Pt 4.10053308 2.35785145 15.14863927 +Pt 7.1729463 2.45282874 14.95622097 +Pt 2.87492344 4.93155656 14.90070965 +Pt 5.70589729 4.98545725 14.93787161 +Pt 8.61119616 4.96540629 15.08862104 +C 4.02453584 2.28655456 17.34875948 +C 5.15411095 2.95552983 16.90089469 +C 6.2035286 3.59835588 16.41617432 +H 4.10824499 1.26509528 17.70862281 +H 3.19117116 2.86045875 17.74617277 +H 7.230502 4.24668827 17.08025445 +O 8.48572395 5.90969457 17.87825969 +C 8.44061216 4.77107893 17.10112214 +H 9.00848877 3.93703395 17.53582173 +H 8.85307587 5.69714413 18.75128275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1208, +label = "C=C=C[Pt] + O=C=C[Pt] <=> C=C=C=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37335e-14,'m^2/(molecule*s)'), n=1.62955, Ea=(167.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01627, dn = +|- 0.00207946, dEa = +|- 0.0130964 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02698887 1.660232 12.63406338 +Pt 2.83488821 1.6562763 12.57817277 +Pt 5.67994048 1.65923429 12.64108339 +Pt 1.43194815 4.10270098 12.57742351 +Pt 4.2674097 4.09640116 12.66818382 +Pt 7.08042227 4.10517901 12.60697742 +Pt 2.81263877 6.5665632 12.62745521 +Pt 5.64378157 6.51982217 12.62843423 +Pt 8.51162653 6.57564546 12.59826037 +Pt 0.00822336 0.02491079 14.94648814 +Pt 2.80182616 0.02620212 14.89470558 +Pt 5.69020614 0.04291015 15.07917597 +Pt 1.4266295 2.48411678 14.91331356 +Pt 4.13682115 2.43382955 14.95699531 +Pt 7.209499 2.49325896 15.03542048 +Pt 2.82414535 4.95520731 14.93464643 +Pt 5.65377385 4.97327099 15.08473375 +Pt 8.56066597 4.97127116 14.85944705 +C 6.4861814 5.51575764 18.10284113 +C 6.35676813 4.72479567 17.03044058 +C 6.45810333 3.41637938 16.60055977 +H 6.90391707 5.1220783 19.02439422 +H 6.2093783 6.56072617 18.07350675 +H 5.54283745 2.62215783 17.08149586 +O 5.33105868 -0.15144167 17.939553 +C 4.41931179 1.83105596 16.86228547 +C 5.10448121 0.5284748 16.96576328 +H 3.68219142 2.06704501 17.6342164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1209, +label = "O=CC[Pt] + CC=[Pt] <=> CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62754e-15,'m^2/(molecule*s)'), n=1.10703, Ea=(65.4894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01068, dn = +|- 0.0013681, dEa = +|- 0.00861623 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00853847 1.59648768 12.62063518 +Pt 2.83044678 1.62181748 12.58471647 +Pt 5.65922328 1.62469445 12.58566883 +Pt 1.41590683 4.07882055 12.57146209 +Pt 4.26436441 4.08922191 12.63175299 +Pt 7.05987031 4.10042056 12.60666683 +Pt 2.84744311 6.5402696 12.6359989 +Pt 5.62968257 6.51892719 12.70905964 +Pt 8.48680792 6.53372557 12.58406173 +Pt -0.00670509 -0.00020156 15.1772401 +Pt 2.84186327 -0.00858043 14.91559533 +Pt 5.63974804 -0.02225449 14.91477299 +Pt 1.42988498 2.45456217 14.91043894 +Pt 4.23719752 2.41868586 14.9102034 +Pt 7.08518643 2.44225892 14.85816515 +Pt 2.81524501 4.86627168 14.90249406 +Pt 5.68942087 4.84857332 15.14034656 +Pt 8.51534587 4.88537466 14.90463429 +O 7.21043607 6.20400874 18.36250574 +C 5.77544803 4.58084801 17.24123986 +C 6.1900472 5.87227112 17.80715877 +H 6.47077242 3.78990964 17.51462268 +H 4.7490266 4.33803091 17.52368154 +H 5.35248963 6.67041209 17.65000754 +C 3.99865693 8.50114335 18.04438951 +C 3.97313715 7.34555696 17.09569705 +H 4.69658767 9.28739842 17.75870096 +H 2.98611272 8.92809164 18.04996194 +H 4.20565671 8.1660806 19.06698913 +H 3.41738621 6.48108194 17.47053039 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1210, +label = "O=CC=[Pt] + NO[Pt] <=> O=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.30267e-05,'m^2/(molecule*s)'), n=-0.0355394, Ea=(117.904,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07269, dn = +|- 0.00904104, dEa = +|- 0.0569402 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02307715 1.6239352 12.617924 +Pt 2.83729123 1.63396056 12.59916746 +Pt 5.65524411 1.62212743 12.59818728 +Pt 1.38569614 4.08642723 12.62530261 +Pt 4.23210995 4.07966929 12.60025738 +Pt 7.06141813 4.07534487 12.61244629 +Pt 2.82339625 6.52847411 12.59648375 +Pt 5.64475214 6.51440581 12.62035592 +Pt 8.4836572 6.51476973 12.62027478 +Pt -0.02463828 -0.02603822 14.94662341 +Pt 2.79362605 -0.0060744 14.91662877 +Pt 5.64484547 -0.02342175 14.92108455 +Pt 1.39596285 2.41043446 14.9224734 +Pt 4.18045141 2.4180522 14.95428808 +Pt 7.08144908 2.37603545 14.98152668 +Pt 2.79673642 4.89289097 14.92943775 +Pt 5.59087367 4.9099269 14.99982008 +Pt 8.51103506 4.91360082 14.97335883 +O 5.32043782 1.72981398 17.99983847 +C 5.11242238 2.81606377 17.47376108 +C 5.91108498 3.36144887 16.32821318 +H 4.3899226 3.54280485 17.89660966 +H 6.90566251 4.00532956 16.89246841 +O 7.994081 4.75047005 17.08250196 +N 8.88502501 4.23814244 18.02239976 +H 9.38196532 3.43555536 17.62627506 +H 9.53958515 4.98284724 18.25915171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1211, +label = "C=CC=[Pt] + O=[Pt] <=> C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.18855e-13,'m^2/(molecule*s)'), n=1.11661, Ea=(79.0379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00693, dn = +|- 0.000889534, dEa = +|- 0.00560227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02129188 1.64953637 12.63661674 +Pt 2.81600037 1.63057018 12.55998878 +Pt 5.6837788 1.64560967 12.60161104 +Pt 1.42903124 4.08931677 12.56905202 +Pt 4.25803483 4.07935883 12.68012916 +Pt 7.0687891 4.08564991 12.63063051 +Pt 2.80348168 6.55910455 12.65631039 +Pt 5.64648316 6.49078646 12.63765365 +Pt 8.50056273 6.54836341 12.58214227 +Pt 0.04794322 0.00151635 14.94887819 +Pt 2.79566789 -0.01042624 14.87099829 +Pt 5.74795311 0.00320232 14.99590399 +Pt 1.43314795 2.46876831 14.91236376 +Pt 4.19985862 2.47850197 14.86558973 +Pt 7.17346185 2.45047224 15.07308256 +Pt 2.82028266 4.92975145 14.93202603 +Pt 5.67690103 4.91905495 15.1873419 +Pt 8.55519149 4.92571337 14.85697871 +C 5.677577 3.78963277 17.14039573 +C 6.26860885 5.08393861 17.26184551 +C 6.431527 2.58190551 16.84217704 +H 4.67743238 3.65401398 17.54599735 +H 5.69674037 5.85090733 17.77207762 +H 7.34657103 5.18359048 17.32258105 +H 6.62146379 1.83195536 17.60598717 +O 4.68961313 1.1128462 16.35846273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1212, +label = "[Pt]=CCC=[Pt] + NN[Pt] <=> [Pt]=CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16369e-14,'m^2/(molecule*s)'), n=1.37667, Ea=(63.612,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03303, dn = +|- 0.00418642, dEa = +|- 0.026366 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *4 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03152058 1.59867134 12.62045989 +Pt 2.75987144 1.67791459 12.61976685 +Pt 5.6061407 1.61528637 12.6309881 +Pt 1.34189812 4.05299149 12.63889656 +Pt 4.24967613 4.09104404 12.65414102 +Pt 7.05052293 4.08044193 12.58107018 +Pt 2.77138947 6.50858325 12.61084599 +Pt 5.62319724 6.5311744 12.61494297 +Pt 8.48583051 6.5465894 12.63856805 +Pt -0.07806548 -0.25550704 14.96201438 +Pt 2.75660753 0.03134354 14.872434 +Pt 5.69009216 0.02512859 15.20355183 +Pt 1.22715611 2.28262678 15.25603903 +Pt 4.11429332 2.36248347 14.98410852 +Pt 6.9855953 2.43570601 14.87785338 +Pt 2.68910366 4.69945311 14.89621925 +Pt 5.54450927 4.76814603 14.99806069 +Pt 8.4242722 5.06631021 14.92525108 +C 7.68573428 1.09887633 17.4199067 +C 8.1324212 2.22573078 16.5204729 +C 7.22363983 -0.10552835 16.6074353 +H 8.49968957 0.78950565 18.09753926 +H 6.86810935 1.45861097 18.06867051 +H 8.07039756 3.57800713 16.99400719 +H 7.09106291 -1.00992193 17.21149589 +N 6.3963271 4.9664922 17.05073542 +N 7.8483821 4.79016302 16.94562161 +H 6.17890778 5.91116166 17.36675192 +H 6.01058982 4.27741138 17.69829218 +H 8.31298259 5.37735043 17.64285482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1213, +label = "[Pt]CCC[Pt] + O=CO[Pt] <=> [Pt]CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.64476e-13,'m^2/(molecule*s)'), n=1.79837, Ea=(154.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0349, dn = +|- 0.00441971, dEa = +|- 0.0278352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02302497 1.64638978 12.61039195 +Pt 2.8477443 1.64489879 12.61798195 +Pt 5.66147415 1.63788268 12.67505616 +Pt 1.40676322 4.08512634 12.58088066 +Pt 4.24982212 4.06515916 12.60895258 +Pt 7.07117001 4.05384668 12.64279911 +Pt 2.8256005 6.54220559 12.57735551 +Pt 5.67002458 6.53688866 12.56448148 +Pt 8.49809283 6.54498031 12.59732107 +Pt 0.01138884 0.01525644 14.87081528 +Pt 2.80451168 0.0199471 14.91574146 +Pt 5.63011872 -0.02662509 14.92583773 +Pt 1.40406975 2.45950634 14.9019689 +Pt 4.21080001 2.49457763 15.11188914 +Pt 7.05338409 2.52015542 15.13590307 +Pt 2.81880891 4.90570151 14.87497761 +Pt 5.63446345 4.96011292 14.90774643 +Pt 8.47731066 4.91698774 14.9102889 +C 5.62706948 3.18083859 17.70625874 +C 6.86822257 2.5612278 17.12544405 +C 4.29774939 2.62271879 17.20403337 +H 5.66535006 4.2726123 17.5083682 +H 5.6587015 3.08990585 18.80751825 +H 7.79071759 2.81962796 17.65493221 +H 6.58960639 1.10903868 17.2854767 +H 3.457445 3.23997204 17.51831278 +H 4.14473038 1.59286601 17.53035011 +O 6.11471902 0.05933505 17.29170906 +O 6.28714632 -2.02239959 18.14223366 +C 6.50865509 -0.8305906 18.2133981 +H 7.05865645 -0.36644207 19.05004214 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1214, +label = "O=CC[Pt] + [Pt] <=> C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.85108e-10,'m^2/(molecule*s)'), n=0.225742, Ea=(192.226,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05109, dn = +|- 0.00641926, dEa = +|- 0.0404284 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00111029 1.62360792 12.60532226 +Pt 2.83184497 1.63371152 12.58344022 +Pt 5.66485773 1.63106475 12.59998041 +Pt 1.40987245 4.08005741 12.57895688 +Pt 4.26258623 4.09003723 12.62889494 +Pt 7.05443192 4.09047569 12.64500028 +Pt 2.83721377 6.53620071 12.60496097 +Pt 5.65942169 6.51842729 12.63242679 +Pt 8.49575284 6.53135774 12.58905118 +Pt -0.01847069 0.00304605 14.96663825 +Pt 2.84842307 0.01386469 14.89600769 +Pt 5.65433089 -0.00673135 14.92229695 +Pt 1.41560311 2.44910807 14.92381925 +Pt 4.23731004 2.43696746 14.91526846 +Pt 7.08894145 2.4320425 14.93531475 +Pt 2.79892205 4.88028974 14.90143325 +Pt 5.6635518 4.91383306 15.1331853 +Pt 8.50471148 4.89524849 14.91861965 +O 3.90392643 6.52048359 18.74235781 +C 5.56742989 4.93094353 17.07998935 +C 4.75995966 6.74109601 17.90731263 +H 6.49724452 5.0879012 17.62810881 +H 4.81168407 4.31636746 17.56302579 +H 5.66824397 7.34107365 18.10007415 +H 0.19060434 -0.56098085 16.73003835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1215, +label = "CO[Pt] + NN=[Pt] <=> NN[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80036e-13,'m^2/(molecule*s)'), n=1.56037, Ea=(91.9788,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.012, dn = +|- 0.00153696, dEa = +|- 0.00967975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00779736 1.65214768 12.57718956 +Pt 2.8335289 1.61842952 12.6345448 +Pt 5.66686184 1.65032039 12.58919669 +Pt 1.42664121 4.09550629 12.5687772 +Pt 4.26618161 4.11294382 12.60720337 +Pt 7.07220781 4.10896955 12.61710372 +Pt 2.83851966 6.55277049 12.5746369 +Pt 5.68818705 6.54553022 12.66648136 +Pt 8.48614202 6.56077536 12.62804193 +Pt -0.00418325 0.04620466 14.89017596 +Pt 2.8750914 0.06016623 15.09620064 +Pt 5.70658328 0.03353895 14.90385283 +Pt 1.42361218 2.49986893 14.91731648 +Pt 4.26457841 2.49236756 14.89866048 +Pt 7.10843991 2.46441315 14.90857771 +Pt 2.82475844 4.93746927 14.90738491 +Pt 5.67141251 4.90767816 15.01003076 +Pt 8.54003766 4.91258955 14.89737612 +O 5.72973808 4.84085408 17.14429777 +C 5.34461653 5.91737135 17.78441247 +H 5.4926114 5.86093956 18.87353158 +H 4.43080093 6.43517475 17.44922817 +H 6.18250754 6.91786455 17.50804894 +N 4.03443244 -0.33204195 17.68965753 +N 2.93727036 0.20388992 17.13972515 +H 4.14985994 -0.15608697 18.68344656 +H 4.40871913 -1.21546114 17.33540369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1216, +label = "[Pt]CCC#[Pt] + [Pt]N=O <=> [Pt]=CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17946e-06,'m^2/(molecule*s)'), n=0.383851, Ea=(189.922,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02355, dn = +|- 0.00299879, dEa = +|- 0.0188863 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03623687 1.67497439 12.64303034 +Pt 2.87440339 1.62399673 12.69812382 +Pt 5.68507552 1.68594474 12.69658777 +Pt 1.4211686 4.08409075 12.58730944 +Pt 4.24055878 4.06515284 12.61984329 +Pt 7.08038278 4.10931859 12.58372247 +Pt 2.832948 6.5571066 12.57993884 +Pt 5.67085497 6.60100663 12.59256828 +Pt 8.50180032 6.58735807 12.60989342 +Pt -0.03465289 0.06227045 14.9308044 +Pt 2.81479746 -0.01273587 15.23538602 +Pt 5.69948137 0.06657204 14.9346201 +Pt 1.43116245 2.44732701 14.91311587 +Pt 4.18975659 2.50162995 15.1359956 +Pt 7.1105235 2.53818236 15.14173339 +Pt 2.81635142 4.97637022 14.89370625 +Pt 5.58212341 4.98296686 14.86277475 +Pt 8.58121024 4.96440121 14.888546 +C 7.09015469 4.67832792 17.36311136 +C 7.1942152 3.2081031 16.96507227 +C 7.07156003 5.50041328 16.08784294 +H 6.18644486 4.85147266 17.9733631 +H 7.94590702 4.94233765 18.0036998 +H 7.57199996 2.54248088 17.74848594 +H 5.39038309 2.48353831 17.43380095 +O 3.72188901 3.35485658 17.8982734 +N 4.38303009 2.65058967 17.13174631 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1217, +label = "CN[Pt] + O[Pt] <=> CNO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.72286e-12,'m^2/(molecule*s)'), n=0.845356, Ea=(90.2329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02426, dn = +|- 0.00308874, dEa = +|- 0.0194528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 {4,S} +products: +1 *1 O u0 p2 c0 {2,S} {8,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00660512 1.65837832 12.63307589 +Pt 2.83500345 1.63371134 12.5672862 +Pt 5.69172151 1.65028873 12.59282819 +Pt 1.44857171 4.09556489 12.57821565 +Pt 4.28156636 4.10618722 12.606795 +Pt 7.09939433 4.10023046 12.62225234 +Pt 2.86245012 6.55922421 12.59627175 +Pt 5.6896382 6.51409038 12.66820285 +Pt 8.51908464 6.56066686 12.58691553 +Pt 0.07521339 0.05048958 14.95266357 +Pt 2.92939107 0.07662401 14.94613567 +Pt 5.73908864 0.04017428 14.92554916 +Pt 1.52057026 2.50237045 14.94009033 +Pt 4.27926032 2.47271397 14.86071048 +Pt 7.21893892 2.46736267 14.94940891 +Pt 2.88739713 4.95567417 14.91089788 +Pt 5.74157511 5.0063318 15.01818218 +Pt 8.61584869 4.97240347 14.88814999 +N 5.99897866 4.57270472 16.99316082 +C 4.95491322 4.69088705 18.01933102 +H 4.68096488 5.74982124 18.0796264 +H 4.07673217 4.12258843 17.71687371 +H 5.33648887 4.35088284 18.98485341 +H 6.87447476 4.98388245 17.31875293 +O 6.69747745 2.91108769 17.11802848 +H 5.86620304 2.39236954 17.13998297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1218, +label = "[Pt]=CCC=[Pt] + CCC#[Pt] <=> CCC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.44461e-06,'m^2/(molecule*s)'), n=-0.103299, Ea=(193.423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06321, dn = +|- 0.00789689, dEa = +|- 0.0497344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *4 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *6 X u0 p0 c0 {12,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *3 H u0 p0 c0 {11,S} +18 *6 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01804594 1.62232811 12.66584685 +Pt 2.81214478 1.63168061 12.60990684 +Pt 5.67646322 1.61983388 12.63827414 +Pt 1.40036612 4.04115669 12.62015122 +Pt 4.24761951 4.07275537 12.56920798 +Pt 7.07793832 4.0809211 12.5836891 +Pt 2.83138616 6.53508818 12.64872541 +Pt 5.63598497 6.55444118 12.62540629 +Pt 8.49699271 6.57421836 12.66084055 +Pt -0.05193277 -0.17565131 15.14605472 +Pt 2.81079742 -0.02373678 14.98127319 +Pt 5.65806684 -0.05414358 15.13665533 +Pt 1.41732323 2.44019161 15.10070497 +Pt 4.24404216 2.42135724 14.89981518 +Pt 7.03259738 2.51884018 14.97540938 +Pt 2.80836293 4.78872039 14.87119186 +Pt 5.65143293 4.86657752 14.88687876 +Pt 8.49245333 4.90993602 14.9037097 +C 7.28905924 1.15307877 17.47763851 +C 7.10375881 2.417704 16.91227986 +C 7.0175575 -0.07717811 16.68285731 +H 7.27807389 1.05664312 18.56784436 +H 8.65887753 1.21496419 16.98746861 +H 7.17206508 3.30668839 17.53616646 +H 6.98637496 -0.98383859 17.28721753 +C 2.05288932 0.52366412 17.75076649 +C 2.51959779 1.79278545 18.47809901 +C 1.42453208 0.81765596 16.36595642 +H 1.30780169 -0.00902825 18.35629473 +H 2.90048128 -0.1606424 17.64422808 +H 2.90874651 1.527697 19.46456929 +H 1.70193583 2.50643421 18.60728443 +H 3.31156244 2.28757355 17.91166368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1219, +label = "CN[Pt] + O=CC=[Pt] <=> CN=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.18299e-05,'m^2/(molecule*s)'), n=-0.12146, Ea=(163.819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03259, dn = +|- 0.00413225, dEa = +|- 0.0260248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01268457 1.64891751 12.61593973 +Pt 2.83317206 1.63238265 12.56555434 +Pt 5.68265267 1.64696472 12.61533806 +Pt 1.41980631 4.08673292 12.57362135 +Pt 4.26975627 4.09791858 12.62595938 +Pt 7.06990435 4.07554037 12.67132055 +Pt 2.83835809 6.54113081 12.58416503 +Pt 5.67442174 6.49788272 12.6558352 +Pt 8.49897764 6.54094526 12.57719199 +Pt 0.00817184 0.0248105 14.89537595 +Pt 2.86133943 0.034727 14.91486375 +Pt 5.66757067 0.00207455 14.90222893 +Pt 1.45332092 2.46531173 14.9043738 +Pt 4.23288971 2.44667116 14.89172777 +Pt 7.11673647 2.46035773 15.07526535 +Pt 2.8189447 4.91653339 14.90172097 +Pt 5.63798224 4.93135911 15.14090974 +Pt 8.53236613 4.93457457 14.8918093 +N 5.83977675 4.82136144 17.07952105 +C 4.67564811 4.8174265 17.95032938 +H 4.20115107 5.8050945 17.89366284 +H 3.91304464 4.07086184 17.68935387 +H 5.01244726 4.6514997 18.9800733 +H 6.51022112 3.68292858 17.25247347 +O 7.0592251 0.74804216 18.59966947 +C 6.44816741 1.47265093 17.82257381 +C 7.13507808 2.57262642 17.09947541 +H 5.36753864 1.33037209 17.63089534 +H 8.12742705 2.78500229 17.51108829 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1220, +label = "[Pt]=CCC=[Pt] + O[Pt] <=> [Pt]=CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.87587e-14,'m^2/(molecule*s)'), n=1.4105, Ea=(45.8587,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0154, dn = +|- 0.00196873, dEa = +|- 0.012399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {11,D} +6 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +12 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *4 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00702958 1.60561742 12.64670203 +Pt 2.83871473 1.61536982 12.59086171 +Pt 5.68000032 1.60306585 12.63741019 +Pt 1.41163962 4.05329384 12.60294228 +Pt 4.27392422 4.05425972 12.56556306 +Pt 7.10315929 4.06666468 12.60903336 +Pt 2.84321078 6.52105665 12.61598196 +Pt 5.6635861 6.53976023 12.62078868 +Pt 8.53165192 6.51739667 12.6576862 +Pt 0.01757001 -0.14879171 15.07500353 +Pt 2.84522976 -0.03434136 14.93986899 +Pt 5.74300595 -0.0415228 15.11036301 +Pt 1.44229113 2.34619182 14.95318041 +Pt 4.25576411 2.37868393 14.92915266 +Pt 7.08030685 2.45482719 15.00150618 +Pt 2.87367157 4.75532825 14.84821024 +Pt 5.67335684 4.86445352 14.89689766 +Pt 8.54935998 4.93623496 14.96645508 +C 7.31550622 1.03937691 17.54334134 +C 7.57883159 2.31230885 16.8266032 +C 7.14610011 -0.15310816 16.62009653 +H 8.11858333 0.84427507 18.27347909 +H 6.40365972 1.20036004 18.14941952 +H 8.11323231 3.66033194 17.20710133 +H 7.08271761 -1.10446289 17.15614381 +O 8.54250679 4.70058722 17.16191664 +H 7.86445077 5.31236288 17.49239857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1221, +label = "CC=[Pt] + N[Pt] <=> CC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22438e-12,'m^2/(molecule*s)'), n=1.70769, Ea=(63.8249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06206, dn = +|- 0.00775732, dEa = +|- 0.0488554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05707699 1.63874444 12.61636242 +Pt 2.82387986 1.65166266 12.6531785 +Pt 5.62780533 1.61896756 12.64721597 +Pt 1.37526585 4.07934668 12.58441631 +Pt 4.2130756 4.0875049 12.60136691 +Pt 7.03458685 4.08346111 12.60086815 +Pt 2.77946192 6.54365385 12.61534177 +Pt 5.62166121 6.52254134 12.60423677 +Pt 8.46995801 6.55135328 12.62853133 +Pt -0.07709617 -0.00746973 14.91711709 +Pt 2.71033753 -0.03100002 14.92144751 +Pt 5.57908391 -0.04969007 15.0885408 +Pt 1.29632829 2.43775303 14.93107899 +Pt 4.08313613 2.41081691 15.00492642 +Pt 7.01183402 2.44664543 15.03268864 +Pt 2.7191761 4.90026312 14.89632349 +Pt 5.56340193 4.93615915 15.02729461 +Pt 8.42431633 4.89495234 14.89620066 +C 5.98384014 3.53573346 17.73769003 +C 5.6740583 3.34723971 16.26427527 +H 6.90034706 4.11715936 17.85005047 +H 5.16526423 4.06753037 18.23408797 +H 6.11023119 2.5621222 18.22069637 +H 4.49410559 2.64219495 16.58214457 +N 5.63089062 -0.06914122 17.13361773 +H 4.85496866 -0.65512893 17.45091211 +H 6.47500797 -0.57901271 17.40470907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1222, +label = "OCO[Pt] + NC=[Pt] <=> NC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54164e-16,'m^2/(molecule*s)'), n=1.41237, Ea=(35.275,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01121, dn = +|- 0.00143562, dEa = +|- 0.00904152 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01255171 1.6188575 12.65429822 +Pt 2.82691952 1.63269129 12.57903189 +Pt 5.67201587 1.63941679 12.61184745 +Pt 1.41496673 4.08941357 12.58350713 +Pt 4.24515984 4.0908471 12.59183169 +Pt 7.08012709 4.06762336 12.60952335 +Pt 2.84950618 6.54936562 12.632223 +Pt 5.64690285 6.55068987 12.62132319 +Pt 8.49017648 6.53617027 12.57342125 +Pt 0.01772958 -0.03641819 15.12203147 +Pt 2.84885402 0.00175758 14.91601691 +Pt 5.6334249 -0.01836099 14.9023728 +Pt 1.43394338 2.46951324 14.90042961 +Pt 4.22096846 2.45587765 14.89938477 +Pt 7.05080738 2.4825876 14.98730485 +Pt 2.81764595 4.89090649 14.92359571 +Pt 5.65893583 4.91090847 14.91339552 +Pt 8.50007518 4.9211113 14.91641553 +O 6.46028199 2.52219445 19.43127362 +O 7.19814414 2.36228574 17.23200452 +C 6.05327723 2.3656752 18.08483594 +H 5.51864727 1.41139071 18.04188479 +H 5.40021845 3.17607851 17.74341223 +H 6.98042219 3.33739143 19.48941741 +N 0.60249308 -0.71068341 17.87615375 +C -0.0157366 0.10017418 17.05444629 +H 0.552566 -0.55703355 18.87727788 +H 1.16562497 -1.49850467 17.54817031 +H -0.7711347 1.3992922 17.32772299 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1223, +label = "[Pt]=CCC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13815e-08,'m^2/(molecule*s)'), n=0.889918, Ea=(150.397,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0431, dn = +|- 0.005436, dEa = +|- 0.0342358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01701064 1.65588228 12.6322792 +Pt 2.82227224 1.61737342 12.56137946 +Pt 5.71062057 1.63197869 12.60816174 +Pt 1.46793961 4.11560204 12.60284159 +Pt 4.26239704 4.10706956 12.60918021 +Pt 7.10346938 4.1026367 12.63627582 +Pt 2.82401721 6.52904316 12.72983669 +Pt 5.68274269 6.52422298 12.67493855 +Pt 8.51945765 6.57167183 12.6228025 +Pt 0.06605443 0.07227842 14.95506056 +Pt 2.80660818 0.0021674 15.0422398 +Pt 5.83042779 0.0414488 15.12957705 +Pt 1.45005418 2.50607472 14.88818918 +Pt 4.23892301 2.43009713 14.7908831 +Pt 7.23135069 2.52236005 15.13444528 +Pt 2.92464135 4.96104453 15.28358291 +Pt 5.83874717 4.93579688 15.13508666 +Pt 8.67462503 4.97677179 14.87413373 +C 5.21030892 3.47519731 17.28328097 +C 6.56113682 3.64734964 16.71071285 +C 4.35077798 3.90164012 16.14690898 +H 5.02199905 3.85928998 18.28837937 +H 4.97939766 2.11382157 17.21515154 +H 7.34936745 3.99248307 17.37860156 +O 3.03076696 -0.01787206 18.01935943 +C 3.48655864 0.3146699 16.96567215 +C 4.59587384 1.04237363 16.39362216 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1224, +label = "OCC[Pt] + [Pt]C#N <=> OCCC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07221e-12,'m^2/(molecule*s)'), n=1.15947, Ea=(135.984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01369, dn = +|- 0.00175179, dEa = +|- 0.0110327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,T} +11 *2 C u0 p0 c0 {10,T} {12,S} +12 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01385161 1.65547242 12.64967714 +Pt 2.83676127 1.64236346 12.57969199 +Pt 5.68118729 1.6503392 12.62215299 +Pt 1.42348896 4.09833768 12.58173662 +Pt 4.26061731 4.10419648 12.57721094 +Pt 7.09608217 4.06507635 12.63416248 +Pt 2.82990159 6.56170691 12.61207861 +Pt 5.65214647 6.5747671 12.61852349 +Pt 8.51034584 6.55568905 12.60125792 +Pt 0.14717101 -0.07538011 14.94552921 +Pt 2.89813861 0.02848657 14.94008653 +Pt 5.64416402 0.04467043 14.99381683 +Pt 1.45558646 2.48670315 14.90205866 +Pt 4.21812504 2.497143 14.89131189 +Pt 7.08021205 2.56018366 15.13701612 +Pt 2.84667333 4.90743884 14.89524158 +Pt 5.70681627 4.92692017 14.89541172 +Pt 8.54387708 4.95172795 14.92125101 +O 7.33510281 3.55863292 19.59951914 +C 7.8109816 2.86136017 18.43317842 +C 6.60744961 2.58328246 17.54772094 +H 8.33517023 1.94174868 18.70299027 +H 8.50952159 3.54028856 17.94376209 +H 5.86929445 1.91096357 17.98429654 +H 6.09772332 3.49727066 17.23832769 +H 6.93379045 2.91680399 20.20201723 +N 7.84537068 0.17962131 16.97437871 +C 7.10712291 0.99190291 16.40756527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1225, +label = "CC=[Pt] + N=[Pt] <=> CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.37686e-09,'m^2/(molecule*s)'), n=0.189638, Ea=(140.303,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03102, dn = +|- 0.00393622, dEa = +|- 0.0247902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01889087 1.67160541 12.6371007 +Pt 2.82839325 1.67198158 12.56092407 +Pt 5.68195225 1.67100629 12.63390648 +Pt 1.39408791 4.13858997 12.64812466 +Pt 4.27204652 4.13906281 12.64542639 +Pt 7.08038719 4.086257 12.6461982 +Pt 2.83325918 6.56248274 12.59431689 +Pt 5.66023235 6.55972843 12.59779691 +Pt 8.49561387 6.55888376 12.5961712 +Pt 0.00036483 0.03173369 14.92247051 +Pt 2.83088613 0.13384557 14.88097474 +Pt 5.66242201 0.02757056 14.91585849 +Pt 1.44013631 2.48829427 14.92180065 +Pt 4.21274488 2.48776225 14.9079302 +Pt 7.06344099 2.43726459 15.14689087 +Pt 2.8340559 4.95279217 14.94514061 +Pt 5.61997851 4.94521189 15.01111995 +Pt 8.54650158 4.94571374 15.01048827 +C 6.01986173 2.61585161 18.01838957 +C 7.11315321 2.72098471 17.02758879 +H 6.09881376 3.4150661 18.76345408 +H 5.0199977 2.59022909 17.58764561 +H 6.18691341 1.6681187 18.55729228 +H 8.09524894 2.93469176 17.45158699 +N 7.08454478 5.28640908 16.37141636 +H 7.08283599 6.17081026 16.90268274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1226, +label = "C=C=[Pt] + OC=[Pt] <=> OC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.97447e-14,'m^2/(molecule*s)'), n=1.70102, Ea=(185.951,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02559, dn = +|- 0.00325575, dEa = +|- 0.0205046 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00068084 1.62813747 12.62109338 +Pt 2.834543 1.62916868 12.56008307 +Pt 5.6629744 1.63345087 12.59322931 +Pt 1.41885099 4.11313424 12.60222283 +Pt 4.26278135 4.10509559 12.63665464 +Pt 7.05713356 4.09012263 12.62532503 +Pt 2.85771983 6.55529992 12.63636697 +Pt 5.62316087 6.53753711 12.70892645 +Pt 8.46188186 6.51842671 12.58488502 +Pt 0.03197755 0.0858857 15.23255809 +Pt 2.82803674 0.04020599 14.93573164 +Pt 5.59466278 -0.04841096 14.86288882 +Pt 1.49345827 2.49253063 14.8619594 +Pt 4.22563749 2.45338796 14.90906253 +Pt 7.01639441 2.37705536 14.98736063 +Pt 2.87434549 4.93390784 14.95345953 +Pt 5.67820469 4.92731079 15.17899085 +Pt 8.52486535 4.89488571 15.01053404 +C 7.42763692 3.69216332 17.60312014 +C 7.20784271 4.0316712 16.22648141 +H 8.11356198 4.32609026 18.16651017 +H 6.54799728 3.38252977 18.16961845 +O 6.92979616 0.63641847 17.61786789 +C 7.7702599 1.20815859 16.75574848 +H 8.00998898 2.43025789 17.37408905 +H 6.43021657 -0.10100668 17.18760968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1227, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69092e-10,'m^2/(molecule*s)'), n=0.605533, Ea=(178.155,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02475, dn = +|- 0.0031493, dEa = +|- 0.0198342 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00447611 1.61997384 12.63749617 +Pt 2.82593593 1.64238204 12.57454484 +Pt 5.66392165 1.64268358 12.59172803 +Pt 1.41049088 4.0925132 12.5671093 +Pt 4.26201858 4.10781157 12.62486741 +Pt 7.05315389 4.11033231 12.62554175 +Pt 2.84241133 6.55866025 12.62632666 +Pt 5.63986401 6.54053664 12.66802399 +Pt 8.4922939 6.54541882 12.58110985 +Pt -0.00820121 0.03125992 15.13986409 +Pt 2.84740446 0.02407595 14.89226587 +Pt 5.64368178 0.01459483 14.91881425 +Pt 1.41814084 2.4869021 14.89836077 +Pt 4.23686577 2.45395746 14.89243565 +Pt 7.06378654 2.48341683 14.92193509 +Pt 2.80045692 4.9098417 14.89080972 +Pt 5.65633123 4.90837026 15.13274362 +Pt 8.50047475 4.92026201 14.911821 +C 3.96830161 3.60723786 18.29052334 +C 5.35947485 4.11027762 18.10978223 +C 5.790149 5.11369441 17.27473215 +H 3.25310197 4.123907 17.64852126 +H 3.90193502 2.53471822 18.07209717 +H 3.66451595 3.72984669 19.33834305 +H 6.11891201 3.65902452 18.75089957 +H 6.78429488 5.5236261 17.45088317 +C 0.58735645 0.89592216 18.0466083 +C -0.04302061 -0.10545765 17.11923667 +H -0.07362797 1.76912307 18.12658852 +H 1.5583991 1.24516549 17.69375111 +H 0.69570464 0.47065935 19.05191251 +H -0.95957937 -0.56086877 17.5068641 +H 0.74101182 -1.25255134 17.22149405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1228, +label = "[Pt]=CCC=[Pt] + NC#[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39059e-07,'m^2/(molecule*s)'), n=0.354226, Ea=(188.348,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02765, dn = +|- 0.00351387, dEa = +|- 0.0221303 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0202189 1.66670491 12.64094337 +Pt 2.84905974 1.66810235 12.61020238 +Pt 5.69210724 1.66300567 12.62533031 +Pt 1.47098787 4.10090582 12.61931026 +Pt 4.26873086 4.09491213 12.67314917 +Pt 7.0878066 4.07288636 12.62751067 +Pt 2.8613119 6.51212924 12.61896846 +Pt 5.65837396 6.53824321 12.60947545 +Pt 8.49712736 6.55425624 12.56882331 +Pt 0.01629267 0.07726235 14.93152362 +Pt 2.83281786 0.03805683 14.89263875 +Pt 5.70831346 -0.01780985 14.84183521 +Pt 1.39686969 2.45994404 14.93365767 +Pt 4.22846995 2.3812822 15.00858907 +Pt 7.04185816 2.51478269 15.42768405 +Pt 2.86508656 4.93314834 15.15166453 +Pt 5.75530596 5.01270601 14.99661735 +Pt 8.57314928 4.93018841 14.84384873 +C 5.47403868 3.43985425 17.52648256 +C 6.44461296 4.19246217 16.70070678 +C 5.29512994 2.21857813 16.70958729 +H 5.78314055 3.26401973 18.56460358 +H 4.42094149 4.0661434 17.54567257 +H 7.24260124 4.71979944 17.22313998 +H 5.23394697 1.26857007 17.23977854 +N 2.23537216 5.35979144 17.96135435 +C 3.06140295 4.8770574 17.06022822 +H 2.43026785 5.26204488 18.95122536 +H 1.373644 5.84243654 17.70540542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1229, +label = "CO[Pt] + N#[Pt] <=> O=[Pt] + CN=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.45713e-10,'m^2/(molecule*s)'), n=0.550985, Ea=(292.857,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0999, dn = +|- 0.0122684, dEa = +|- 0.0772658 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,D} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00143758 1.64702644 12.63354798 +Pt 2.8303613 1.64007806 12.57904308 +Pt 5.66267086 1.64705664 12.63365133 +Pt 1.43302255 4.10628164 12.61842355 +Pt 4.22777444 4.10605496 12.61812109 +Pt 7.07723272 4.04498618 12.63054936 +Pt 2.83021792 6.54098588 12.59551251 +Pt 5.66382421 6.54444655 12.59003166 +Pt 8.49042427 6.54493736 12.59005629 +Pt 0.07482994 0.01025085 14.94887805 +Pt 2.82949641 0.01617248 14.91236751 +Pt 5.58368807 0.01053061 14.94901035 +Pt 1.45059473 2.484826 14.91129843 +Pt 4.20827966 2.48506842 14.91088077 +Pt 7.07623528 2.47280133 15.09421678 +Pt 2.82901432 4.89124631 15.13784952 +Pt 5.68200302 4.90665638 14.90523655 +Pt 8.4700374 4.90655329 14.90476198 +O 7.07600304 2.03878232 16.92832391 +C 7.07418106 0.05631819 18.16367014 +H 7.99701847 -0.50426942 18.18898709 +H 7.075201 1.01966111 18.64576263 +H 6.14947483 -0.501241 18.18666489 +N 11.32338281 6.68189153 16.02811626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1230, +label = "C=C=C[Pt] + C#[Pt] <=> C=C=C=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.51321e-14,'m^2/(molecule*s)'), n=1.61038, Ea=(249.983,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01524, dn = +|- 0.00194859, dEa = +|- 0.0122722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00110466 1.63219622 12.61898625 +Pt 2.8379154 1.64807329 12.68016567 +Pt 5.63484386 1.63669214 12.6096958 +Pt 1.42740588 4.05439236 12.6348322 +Pt 4.2425531 4.05892657 12.63594734 +Pt 7.07486194 4.07791097 12.58979127 +Pt 2.85747994 6.52937767 12.61715273 +Pt 5.65437657 6.54137872 12.60079817 +Pt 8.496012 6.52558353 12.56662205 +Pt -0.0059844 -0.0285793 15.05442408 +Pt 2.86983581 -0.0667565 14.90901929 +Pt 5.6525083 -0.05371515 14.87688621 +Pt 1.38889568 2.42804644 15.09420935 +Pt 4.16964369 2.43843476 15.16203993 +Pt 7.00085139 2.48358889 14.88420199 +Pt 2.81416314 4.89676792 14.94018415 +Pt 5.64569943 4.9179803 14.8973359 +Pt 8.49593974 4.88972899 14.90993462 +C 4.29258492 2.43934764 17.34889288 +C 5.68473992 2.33937255 17.25801151 +C 6.90525902 2.26163719 16.91326459 +H 3.75464539 1.55413644 17.68137579 +H 3.87369187 3.37289876 17.72054602 +H 8.18239384 1.69809193 17.04710544 +C 9.28981221 1.11412895 16.5166423 +H 9.98512442 0.68651932 17.25194429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1231, +label = "CCC(=O)[Pt] + vacantX <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3032e-12,'m^2/(molecule*s)'), n=1.66332, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10486, dn = +|- 0.0128475, dEa = +|- 0.080913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00105011 1.63099685 12.59223683 +Pt 2.83142073 1.63969831 12.58080682 +Pt 5.6604941 1.63456952 12.59829216 +Pt 1.408954 4.08199929 12.57690582 +Pt 4.2718251 4.09617565 12.6384258 +Pt 7.05272021 4.10131343 12.64190385 +Pt 2.83438129 6.54127886 12.599193 +Pt 5.65721415 6.52047696 12.64077746 +Pt 8.49697235 6.53480101 12.58493726 +Pt -0.0435583 0.05180702 14.93216697 +Pt 2.84096282 0.00604758 14.88514278 +Pt 5.64475733 -0.00671812 14.92614857 +Pt 1.41926081 2.45714716 14.92224625 +Pt 4.22670847 2.42199144 14.92506721 +Pt 7.0892422 2.43092525 14.92572778 +Pt 2.80566384 4.88800415 14.89186687 +Pt 5.68699031 4.84309888 15.14441204 +Pt 8.52048462 4.89858981 14.92014742 +O 6.05695749 4.21287129 18.0527025 +C 4.59749284 6.75321809 17.54797841 +C 4.24963052 7.35430583 18.86059403 +C 5.72198982 4.7972687 17.09877167 +H 3.85387112 6.15593316 17.03921283 +H 5.47948097 7.10867846 17.03324432 +H 5.13988619 7.60725249 19.4406409 +H 3.69715999 8.29202982 18.69598729 +H 3.59873252 6.70085383 19.44567535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1232, +label = "CC(C)[Pt] + ON[Pt] <=> ON=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20604e-16,'m^2/(molecule*s)'), n=1.76947, Ea=(109.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02035, dn = +|- 0.00259585, dEa = +|- 0.0163486 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *4 N u0 p1 c0 {12,S} {14,S} {16,S} +14 *3 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,S} {15,S} +14 *4 N u0 p1 c0 {13,S} {16,D} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00228687 1.63484262 12.59957799 +Pt 2.82803769 1.64257697 12.60289049 +Pt 5.65960569 1.634967 12.59783404 +Pt 1.39929737 4.09172863 12.58131446 +Pt 4.25793164 4.09232501 12.5800287 +Pt 7.07566801 4.14242878 12.55801345 +Pt 2.8289375 6.54492133 12.61326313 +Pt 5.63118651 6.58112446 12.67951001 +Pt 8.51850569 6.58121448 12.68054358 +Pt 0.00256564 -0.01950022 15.06638942 +Pt 2.82267906 0.00684734 14.97581489 +Pt 5.6429422 -0.02228113 15.05718403 +Pt 1.40553585 2.44739196 14.92534256 +Pt 4.24328084 2.44743557 14.92114928 +Pt 7.07213337 2.56199048 14.81342155 +Pt 2.82551388 4.82019065 14.88056583 +Pt 5.65420887 4.90712525 14.94502974 +Pt 8.48823429 4.90623856 14.94605256 +C 8.27466439 2.18367364 18.87614266 +C 5.6816215 2.09941132 18.83550428 +C 6.98296937 2.3427016 18.14173619 +H 8.37751311 3.0002385 19.60967744 +H 9.13361971 2.24877724 18.20307409 +H 8.32129836 1.24348627 19.43222721 +H 5.67949368 1.16256249 19.39826795 +H 5.49667391 2.9133877 19.55616805 +H 4.84258444 2.10039129 18.1341945 +H 6.96639619 3.15258584 17.40987272 +O 7.04971329 -0.8094288 17.63073054 +N 7.05806116 0.15655922 16.58787706 +H 7.037979 1.1550871 17.18676313 +H 7.03708743 -1.67218311 17.14877542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1233, +label = "CN[Pt] + O=CO[Pt] <=> N=[Pt] + COC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.35518e-13,'m^2/(molecule*s)'), n=1.61735, Ea=(257.96,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08533, dn = +|- 0.0105497, dEa = +|- 0.0664418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02595658 1.64750853 12.66489291 +Pt 2.79531608 1.61574479 12.54583514 +Pt 5.6871174 1.65646226 12.57252532 +Pt 1.40838946 4.10134542 12.61790356 +Pt 4.26412035 4.11276606 12.57855973 +Pt 7.09379472 4.10638407 12.64932017 +Pt 2.85477202 6.54408482 12.57967816 +Pt 5.66720828 6.49698142 12.69215422 +Pt 8.49563018 6.54042072 12.58563284 +Pt 0.03582928 0.00678095 14.96948733 +Pt 2.84710073 0.02161866 14.93248608 +Pt 5.72526161 0.03630166 14.83016502 +Pt 1.44836372 2.46259126 14.93613331 +Pt 4.18186266 2.44788727 14.76503157 +Pt 7.16947883 2.49077876 15.03952098 +Pt 2.88050858 4.92878388 14.91162126 +Pt 5.68934093 4.88238493 15.15885489 +Pt 8.58309293 4.99600603 15.00592262 +N 6.28871238 3.50253325 16.58345514 +C 5.16247021 1.84536167 17.72974099 +H 5.23449881 2.1029473 18.78031636 +H 4.33152385 2.23201049 17.16724608 +H 5.96405215 1.312384 17.26006597 +H 7.02189813 3.95665379 17.14279306 +O 4.11261813 0.11575685 17.67679447 +O 4.4973925 -2.10457776 17.43896038 +C 4.60006121 -1.00613262 18.04883261 +H 5.15653992 -1.02580113 19.00409906 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1234, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.26055e-06,'m^2/(molecule*s)'), n=0.272432, Ea=(198.426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03311, dn = +|- 0.00419631, dEa = +|- 0.0264283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01843157 1.64544899 12.56975869 +Pt 2.83719567 1.65983774 12.67950294 +Pt 5.61807394 1.64412119 12.61510588 +Pt 1.36726916 4.09125753 12.56957777 +Pt 4.21149705 4.09142566 12.62672818 +Pt 7.03133479 4.09633601 12.61056758 +Pt 2.78001752 6.56251067 12.59787501 +Pt 5.63638077 6.49796102 12.64260759 +Pt 8.48112618 6.55760399 12.649072 +Pt -0.07249099 0.03533583 14.89843773 +Pt 2.69446992 0.02266707 14.94617437 +Pt 5.49671432 -0.06924354 15.10037553 +Pt 1.3148634 2.4850403 14.92039813 +Pt 4.04615903 2.52652824 15.18260859 +Pt 7.08487436 2.42662659 14.88802662 +Pt 2.66262929 4.95719372 14.85098124 +Pt 5.528582 5.00985616 15.11914929 +Pt 8.35278132 4.89850726 14.92619855 +N 4.97561158 3.79908266 16.61381162 +C 4.23289203 4.19707616 17.80173768 +H 4.87926669 4.85010663 18.40031292 +H 3.30034524 4.72990461 17.57879611 +H 3.99493096 3.30022852 18.38443887 +C 5.81330243 0.3256375 18.28008961 +C 5.71045869 0.74436671 17.02192878 +C 5.71978838 1.84035074 16.16884467 +H 5.97180518 1.04186754 19.08096901 +H 5.74341951 -0.72242777 18.53983297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1235, +label = "[Pt]C=N + vacantX <=> [Pt]N=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65686e-08,'m^2/(molecule*s)'), n=1.0295, Ea=(121.199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05408, dn = +|- 0.00678579, dEa = +|- 0.0427367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01429229 1.60087906 12.58895348 +Pt 2.83372434 1.61525591 12.58752545 +Pt 5.6677435 1.60842914 12.58771005 +Pt 1.38418344 4.08085732 12.65702842 +Pt 4.26121501 4.06894798 12.6189842 +Pt 7.07748343 4.06229826 12.6164765 +Pt 2.84702136 6.50858077 12.59521764 +Pt 5.68521436 6.49883805 12.63064666 +Pt 8.50005953 6.51057025 12.6062488 +Pt 0.03915171 -0.06253069 14.92449336 +Pt 2.9014325 -0.01990004 14.97932191 +Pt 5.72229103 -0.05397316 14.9086497 +Pt 1.45507045 2.36972112 14.93299287 +Pt 4.26451496 2.37827146 14.92472733 +Pt 7.1184468 2.35532473 14.89865215 +Pt 2.86443758 4.83886399 14.93690244 +Pt 5.64945678 4.80344805 15.0552998 +Pt 8.54769122 4.83368506 15.03161135 +N 7.62181131 5.25419097 17.01069656 +C 6.44234075 4.78106061 16.88195693 +H 5.85636826 4.38577125 17.71691982 +H 7.60079557 6.49789492 16.42928443 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1236, +label = "NC[Pt] + [Pt]C=N <=> NC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.08627e-14,'m^2/(molecule*s)'), n=1.65162, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01643, dn = +|- 0.00209973, dEa = +|- 0.0132241 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02573727 1.60313833 12.62578367 +Pt 2.83654636 1.63508417 12.5829911 +Pt 5.67368456 1.64808249 12.57386933 +Pt 1.45119555 4.09586186 12.63468084 +Pt 4.25475557 4.10455933 12.64011105 +Pt 7.08054943 4.10173574 12.60786893 +Pt 2.838966 6.53384289 12.60660061 +Pt 5.65067832 6.5239654 12.68684537 +Pt 8.48981708 6.53796335 12.5796929 +Pt 0.00316511 0.04375657 15.03756138 +Pt 2.85882935 0.02594644 14.918213 +Pt 5.62832021 0.03346356 14.86141641 +Pt 1.4519823 2.47727727 14.94593043 +Pt 4.2517731 2.45051281 14.8952334 +Pt 7.11776702 2.45615601 14.89264792 +Pt 2.84932285 4.93527014 15.07648016 +Pt 5.75659192 4.84885098 15.07562981 +Pt 8.53260914 4.91426423 14.92254024 +N 6.32462031 5.52213676 17.89574432 +C 5.64507583 4.64004378 17.10738392 +H 5.67703748 3.62122793 17.50064174 +H 4.35548359 4.86980915 17.13515086 +H 6.3998698 6.48815865 17.60990755 +H 6.47884768 5.32104839 18.87331337 +N 3.71728614 6.87749797 16.96500055 +C 3.24059031 5.6250229 16.97818806 +H 2.56230966 5.32187192 17.78208536 +H 3.31050725 7.55809743 17.59785652 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1237, +label = "NC=[Pt] + C=C=C=[Pt] <=> NC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1927e-14,'m^2/(molecule*s)'), n=1.82588, Ea=(193.804,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04314, dn = +|- 0.00544185, dEa = +|- 0.0342726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04532425 1.649521 12.65950818 +Pt 2.78139998 1.59727499 12.6085591 +Pt 5.66240512 1.64613292 12.59894801 +Pt 1.39443585 4.10314484 12.61708621 +Pt 4.25214774 4.11325511 12.61135083 +Pt 7.0676602 4.08820765 12.62114564 +Pt 2.82115153 6.54652279 12.58694758 +Pt 5.64761055 6.51365704 12.66938661 +Pt 8.47016101 6.55531667 12.60566613 +Pt -0.03312886 0.00354677 14.93116738 +Pt 2.79136453 0.14011205 15.06960632 +Pt 5.65876387 0.01348474 14.89522647 +Pt 1.3880955 2.48709234 14.96999048 +Pt 4.16038838 2.4518522 14.83401942 +Pt 7.0726921 2.41226213 15.10005085 +Pt 2.82556031 4.92558029 14.92654723 +Pt 5.6149353 4.87455178 15.11276407 +Pt 8.59053106 4.9078643 14.93324519 +N 5.36840341 3.18214896 17.65180829 +C 6.14103042 3.47501212 16.57394502 +H 5.7443104 2.5915537 18.38175699 +H 4.36110191 3.25450093 17.59339572 +H 7.15342225 4.24028038 16.99636127 +C 7.07280558 7.16653074 18.19887703 +C 7.12492006 6.68048006 16.95425203 +C 7.26201567 5.42059436 16.32922475 +H 6.92956844 8.22202584 18.39310126 +H 7.16646721 6.50003793 19.05114985 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1238, +label = "C=C=C[Pt] + O=CC#[Pt] <=> C=C=C=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45986e-17,'m^2/(molecule*s)'), n=1.73034, Ea=(229.515,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02736, dn = +|- 0.00347734, dEa = +|- 0.0219002 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03262682 1.65802825 12.61572725 +Pt 2.85897439 1.6404214 12.65993268 +Pt 5.64214258 1.67208558 12.66417809 +Pt 1.40092255 4.10662519 12.61450837 +Pt 4.25548984 4.08844127 12.64910944 +Pt 7.07747486 4.09332535 12.61210898 +Pt 2.82426753 6.55363263 12.57428333 +Pt 5.65502072 6.55598916 12.58138428 +Pt 8.49422099 6.54667718 12.59659116 +Pt -0.01505841 0.00499551 14.91931879 +Pt 2.80433033 0.01699761 14.96205522 +Pt 5.68077353 0.00633884 14.89798504 +Pt 1.39526926 2.45953603 14.9170548 +Pt 4.11496184 2.43310533 15.18097369 +Pt 7.16758681 2.42041731 14.99706864 +Pt 2.82245897 4.9504166 14.89960112 +Pt 5.63104122 4.97700063 14.94905257 +Pt 8.56464376 4.92286493 15.00118176 +C 3.78619265 2.65760173 17.3661909 +C 5.1527361 2.66996664 17.1231985 +C 6.35947373 2.92211309 16.74554014 +H 3.34202656 1.78507384 17.82953458 +H 3.27143402 3.60149789 17.53914044 +H 6.89959187 4.315395 16.89770581 +O 8.1791496 6.72154822 18.09620944 +C 7.16131755 6.36139287 17.51849526 +C 7.13335301 5.45285978 16.33166518 +H 6.15100157 6.60080175 17.90936144 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1239, +label = "O=CC[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60929e-18,'m^2/(molecule*s)'), n=2.26052, Ea=(55.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00842, dn = +|- 0.00107984, dEa = +|- 0.00680078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01126937 1.61517147 12.61936551 +Pt 2.83451463 1.64144901 12.58336432 +Pt 5.66446957 1.64067816 12.58694186 +Pt 1.4217339 4.09312375 12.57377225 +Pt 4.2680223 4.10452809 12.63389938 +Pt 7.06491684 4.10820757 12.60962409 +Pt 2.850751 6.5558618 12.62884988 +Pt 5.64533744 6.53161989 12.67822126 +Pt 8.49289446 6.54592935 12.57702461 +Pt 0.00137972 0.0482375 15.13593737 +Pt 2.85250959 0.02522054 14.90137954 +Pt 5.65377182 0.01346849 14.91665451 +Pt 1.4358723 2.48707058 14.9147192 +Pt 4.24658241 2.44778381 14.91240196 +Pt 7.09277309 2.46760928 14.87571384 +Pt 2.82291677 4.91537292 14.90409259 +Pt 5.68631139 4.8896768 15.11148938 +Pt 8.52797799 4.92393438 14.89867288 +O 3.74363612 4.40174629 18.32115717 +C 5.9504051 4.79929305 17.22567411 +C 4.63448099 4.9534112 17.78054144 +H 6.59318301 5.64637182 17.46216186 +H 6.37910388 3.84486942 17.53994534 +H 4.32899265 6.30075688 17.45878939 +O -1.16878547 0.58241169 17.80462052 +C -0.05258052 0.1301842 17.16066667 +H 0.8309836 0.57937933 17.62359784 +H -1.95930165 0.35578953 17.26848482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1240, +label = "NC=[Pt] + N=C=[Pt] <=> NC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50453e-13,'m^2/(molecule*s)'), n=1.51322, Ea=(85.2384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01522, dn = +|- 0.00194598, dEa = +|- 0.0122557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01184937 1.64550659 12.63841002 +Pt 2.82986508 1.6328742 12.61320906 +Pt 5.6858106 1.65073551 12.64688788 +Pt 1.40614602 4.09239458 12.59380034 +Pt 4.24369925 4.09127467 12.59238926 +Pt 7.07696624 4.06441793 12.64307043 +Pt 2.82807205 6.55115477 12.60518491 +Pt 5.66450672 6.5468029 12.61226453 +Pt 8.46568478 6.55917756 12.62447683 +Pt -0.05420264 -0.0210688 14.97337163 +Pt 2.84885 0.0022865 15.12564969 +Pt 5.63343045 -0.00171405 14.93302036 +Pt 1.43002961 2.51095268 14.95783905 +Pt 4.25567717 2.47775215 14.92335893 +Pt 7.03180222 2.48522934 15.21075492 +Pt 2.8209118 4.91322941 14.91494106 +Pt 5.64784029 4.89524008 14.91683114 +Pt 8.48555397 4.9321986 14.92821689 +N 6.41285379 3.01581216 17.96881735 +C 7.23332066 2.39623844 17.14994931 +H 6.55311916 2.96220849 18.97162253 +H 5.6286282 3.58221718 17.64527258 +H 8.51276342 1.59927354 17.56124776 +N 1.04009035 1.00869569 17.46948082 +C 1.33161806 0.79747866 16.19865028 +H 1.79448517 1.20013043 18.12176253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1241, +label = "CCC[Pt] + ON[Pt] <=> ON=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.17552e-18,'m^2/(molecule*s)'), n=1.72154, Ea=(138.109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01409, dn = +|- 0.00180285, dEa = +|- 0.0113543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *4 N u0 p1 c0 {12,S} {14,S} {16,S} +14 *3 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,S} {15,S} +14 *4 N u0 p1 c0 {13,S} {16,D} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00239136 1.62822459 12.59675033 +Pt 2.83156938 1.62792065 12.59680228 +Pt 5.66390024 1.63263414 12.59910865 +Pt 1.41674343 4.12606554 12.55200329 +Pt 4.25841465 4.08911094 12.61934439 +Pt 7.06886353 4.08946761 12.62010841 +Pt 2.85663267 6.56785166 12.65008798 +Pt 5.66393926 6.52796312 12.61872191 +Pt 8.47140403 6.56781266 12.65051769 +Pt -0.00085124 -0.03741345 15.022504 +Pt 2.83805424 -0.0387178 15.02294704 +Pt 5.66525949 -0.01676846 14.95201205 +Pt 1.41836294 2.52285327 14.85165712 +Pt 4.23230372 2.40513529 14.9154662 +Pt 7.09800215 2.40522162 14.91583454 +Pt 2.81688178 4.88876955 14.92344516 +Pt 5.66537759 4.76406916 15.01677425 +Pt 8.51313935 4.88831256 14.92457187 +C 5.66027745 5.38572259 18.87845352 +C 5.63244195 4.34492604 20.00664674 +C 5.65233692 4.66374944 17.50614534 +H 4.79446137 6.04786176 18.96490586 +H 6.55262036 6.01142882 18.9722413 +H 4.7350587 3.72358705 19.94874235 +H 5.63903377 4.8443112 20.97924743 +H 6.50355098 3.68697641 19.95667843 +H 6.53815672 4.03431219 17.43396635 +H 4.74961302 4.06004413 17.43093793 +O 1.41981307 0.81591082 17.54422305 +N 1.41883459 -0.13485994 16.52275334 +H 1.41597842 -1.40804869 16.90215045 +H 1.42138341 1.69773282 17.089322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1242, +label = "OCC[Pt] + [Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.37612e-09,'m^2/(molecule*s)'), n=-0.346336, Ea=(142.101,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02557, dn = +|- 0.00325346, dEa = +|- 0.0204902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,S} {10,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {9,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01569301 1.63342842 12.62280982 +Pt 2.82782426 1.62496663 12.59477771 +Pt 5.67271884 1.63763182 12.63486733 +Pt 1.41106821 4.07630604 12.59815681 +Pt 4.24226415 4.07749559 12.59961965 +Pt 7.07335273 4.06048521 12.63277208 +Pt 2.82666669 6.52884404 12.59569485 +Pt 5.66370797 6.52903224 12.58722138 +Pt 8.48746083 6.53036671 12.5890806 +Pt 0.00046382 -0.03629288 14.90617626 +Pt 2.82125011 -0.0196626 14.93935999 +Pt 5.6403299 -0.03808896 14.91544911 +Pt 1.42799562 2.43181705 14.93149805 +Pt 4.21254097 2.43181206 14.93264573 +Pt 7.03267708 2.4411925 15.07366831 +Pt 2.81950381 4.88411245 14.93287615 +Pt 5.64217431 4.90471409 14.92318094 +Pt 8.4922136 4.89813696 14.91777706 +O 9.79936839 2.50297325 18.23038233 +C 8.76671645 1.69699457 18.42766505 +C 7.07603711 2.38190342 17.20051896 +H 8.22434477 1.90937717 19.34004775 +H 8.83790095 0.65878797 18.10224334 +H 6.31100559 1.73589521 17.61907531 +H 7.1355014 3.38452409 17.60274502 +H 10.24988848 2.30655229 17.36245862 +H -0.46598865 1.86176924 16.92909265 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1243, +label = "[Pt]CCC#[Pt] + O=CO[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.61482e-13,'m^2/(molecule*s)'), n=1.80356, Ea=(153.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03502, dn = +|- 0.00443419, dEa = +|- 0.0279264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01660399 1.68901705 12.63275614 +Pt 2.84208416 1.63187046 12.62128579 +Pt 5.69412794 1.66782346 12.68759924 +Pt 1.42107616 4.11737961 12.5882057 +Pt 4.24999852 4.10874473 12.58012791 +Pt 7.07946578 4.11415783 12.60282801 +Pt 2.82812288 6.58379043 12.6175038 +Pt 5.67175283 6.59461037 12.59829672 +Pt 8.50494661 6.6021857 12.62695602 +Pt -0.00593425 0.11902658 14.92404938 +Pt 2.81731349 0.07088451 15.20590372 +Pt 5.71487196 0.17101652 15.04608493 +Pt 1.45733691 2.50420296 14.90648916 +Pt 4.19737399 2.53251271 14.92535123 +Pt 7.08857975 2.62148196 15.12942983 +Pt 2.83744547 4.98051267 14.90595405 +Pt 5.57511429 4.99833711 14.90194824 +Pt 8.58259789 5.02657798 14.90705269 +C 7.10125672 4.81685005 17.39382389 +C 7.42849722 3.34817081 16.99185301 +C 7.05946349 5.59181882 16.09430321 +H 6.13852371 4.8841188 17.91649049 +H 7.88269584 5.21083124 18.05505475 +H 8.38823717 3.0193831 17.40117112 +H 6.4260171 2.47855646 17.56603005 +O 5.73492109 1.97089586 18.39913024 +O 5.64977494 -0.08547216 17.35997841 +C 5.50216009 0.7054264 18.31614106 +H 5.10835565 0.28174251 19.25494911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1244, +label = "CC(=O)[Pt] + vacantX <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.13975e-13,'m^2/(molecule*s)'), n=1.50825, Ea=(136.468,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06485, dn = +|- 0.00809576, dEa = +|- 0.0509869 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00032704 1.61867957 12.57148087 +Pt 2.84194961 1.63178354 12.62135327 +Pt 5.64233254 1.63583127 12.61934445 +Pt 1.4047096 4.07555489 12.57936148 +Pt 4.24493999 4.07403682 12.62397619 +Pt 7.05559841 4.08445495 12.62311423 +Pt 2.82674117 6.53380084 12.57955596 +Pt 5.65500844 6.50062919 12.6356411 +Pt 8.48585063 6.5305116 12.59189258 +Pt -0.00890191 -0.00885331 14.91955034 +Pt 2.82236343 -0.02425825 14.91292654 +Pt 5.65517796 -0.02363606 14.90794352 +Pt 1.40057261 2.43582503 14.90836254 +Pt 4.25843916 2.47026957 15.03479534 +Pt 7.12141047 2.40483795 14.89872124 +Pt 2.77918782 4.91244535 14.89049776 +Pt 5.64558802 4.85988929 15.08024019 +Pt 8.49464581 4.88922936 14.91361118 +O 5.85477107 4.89409619 17.9983296 +C 4.4383468 2.78255406 17.36978146 +C 5.49505766 4.43845077 16.97647094 +H 3.72900544 3.37500582 17.93922546 +H 3.86478166 1.90367061 16.98131631 +H 5.26917602 2.37946773 17.93927121 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1245, +label = "CC(C)[Pt] + C#[Pt] <=> CC(C)=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.52471e-11,'m^2/(molecule*s)'), n=0.749894, Ea=(265.909,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04604, dn = +|- 0.00579973, dEa = +|- 0.0365265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00876538 1.62284073 12.68013256 +Pt 2.83240485 1.63572661 12.58727236 +Pt 5.69316332 1.64651729 12.63670763 +Pt 1.42664138 4.07828453 12.59008874 +Pt 4.25698898 4.08499415 12.58773924 +Pt 7.09093081 4.05418166 12.62916425 +Pt 2.86392029 6.55010605 12.63321508 +Pt 5.65034919 6.54598195 12.62664637 +Pt 8.50477828 6.53894401 12.56588811 +Pt -0.0150908 -0.04221155 15.08900876 +Pt 2.88184089 -0.0028899 14.90461284 +Pt 5.63953429 -0.00425213 14.90648448 +Pt 1.42278219 2.45813168 14.95304247 +Pt 4.2376209 2.45534458 14.90429951 +Pt 7.04918165 2.51548586 15.19758934 +Pt 2.82564781 4.87510576 14.91118566 +Pt 5.69017135 4.88229713 14.906685 +Pt 8.51122189 4.92309339 14.89708957 +C 7.97717922 3.48276128 17.96823359 +C 5.87612659 2.07085993 17.97684564 +C 7.17616514 2.40226584 17.26192201 +H 8.06321401 3.24726733 19.03715872 +H 7.45115067 4.44045013 17.884943 +H 8.97770951 3.61239864 17.5550491 +H 5.37595984 1.18859039 17.57423469 +H 6.05407407 1.92108191 19.04863255 +H 5.19253914 2.92296387 17.86913973 +H 7.83813177 1.36892609 17.33333989 +C 0.38520145 0.50258074 16.81164287 +H 1.23832975 0.82992615 17.42108478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1246, +label = "O=CC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000895623,'m^2/(molecule*s)'), n=-0.296628, Ea=(190.651,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0522, dn = +|- 0.00655591, dEa = +|- 0.041289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01593939 1.61095488 12.64045974 +Pt 2.82387764 1.60571074 12.57485662 +Pt 5.67975061 1.61170414 12.63191351 +Pt 1.42510572 4.06092409 12.58528331 +Pt 4.25944479 4.07721996 12.60060728 +Pt 7.07802288 4.06735478 12.61066569 +Pt 2.81585475 6.53107155 12.6383986 +Pt 5.6630279 6.48103056 12.63909661 +Pt 8.51709308 6.5391002 12.6152794 +Pt 0.05653086 -0.04985068 14.9369657 +Pt 2.83123806 -0.04003488 14.91779124 +Pt 5.70198967 -0.00856109 15.05596748 +Pt 1.45055896 2.41203403 14.93081329 +Pt 4.19800399 2.41249071 14.8805813 +Pt 7.17527431 2.46162855 15.03044062 +Pt 2.86801745 4.85647144 14.91708894 +Pt 5.68414151 4.8365057 15.13087042 +Pt 8.55903544 4.89715115 14.87408006 +O 4.63531792 3.15367173 18.31241073 +C 5.33921237 2.7583194 17.41958945 +C 6.34833751 3.48392676 16.58579214 +H 5.43234492 1.53533819 17.26088115 +H 7.04618202 4.01464378 17.24709065 +C 5.85124741 -1.10054844 19.28274472 +C 5.74496569 -0.47568465 18.12091259 +C 5.6793613 0.09237268 16.97758876 +H 6.81637516 -1.24043242 19.75979809 +H 4.98190989 -1.50632779 19.7915865 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1247, +label = "CC(=O)[Pt] + OC[Pt] <=> OC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.4082e-20,'m^2/(molecule*s)'), n=2.47697, Ea=(122.877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02394, dn = +|- 0.00304745, dEa = +|- 0.0191928 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02773197 1.64146123 12.5771249 +Pt 2.85534828 1.62799943 12.61114908 +Pt 5.67255456 1.63533388 12.58039283 +Pt 1.41306605 4.12619181 12.61802008 +Pt 4.27893633 4.11535794 12.61857192 +Pt 7.0832903 4.10133597 12.60209133 +Pt 2.84922816 6.5481159 12.58118601 +Pt 5.69590146 6.54243442 12.64733883 +Pt 8.49076873 6.54432338 12.67708993 +Pt 0.02857838 0.01045425 14.90515712 +Pt 2.85754561 0.11681064 15.08232657 +Pt 5.72698708 0.01857058 14.92648996 +Pt 1.45936062 2.50264906 14.89327984 +Pt 4.30532926 2.50890221 14.90875537 +Pt 7.11669536 2.42088679 14.86212568 +Pt 2.89788451 4.93817895 14.93587685 +Pt 5.74067435 4.91106401 15.0877112 +Pt 8.53962646 4.90253894 15.00092188 +O 7.80236081 4.62390229 17.04572292 +C 5.67003654 4.25971621 18.12211636 +C 6.53191008 4.92381864 17.06128597 +H 4.65484737 4.65599871 18.0973065 +H 5.63847424 3.18140151 17.94900385 +H 6.11541065 4.44825888 19.10460472 +O 3.84164233 0.13182104 17.84010474 +C 2.76012686 0.15617894 17.0598213 +H 1.92817549 0.64168675 17.57572703 +H 2.1729754 -1.22470596 17.17398435 +H 4.6121278 -0.19481593 17.32591364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1248, +label = "[Pt]C=CC=[Pt] + C[Pt] <=> [Pt]C=CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28933e-09,'m^2/(molecule*s)'), n=-0.216101, Ea=(192.002,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04934, dn = +|- 0.00620493, dEa = +|- 0.0390785 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01700465 1.64136855 12.62312149 +Pt 2.82882999 1.66197606 12.56853105 +Pt 5.6745365 1.64214936 12.62406769 +Pt 1.39037586 4.11347017 12.63526509 +Pt 4.26717532 4.11412349 12.6367975 +Pt 7.0750198 4.08184904 12.64045621 +Pt 2.82831845 6.54028931 12.59921534 +Pt 5.66745595 6.5423481 12.60488608 +Pt 8.48280839 6.5426314 12.60422438 +Pt 0.01490613 -0.04024873 14.91750273 +Pt 2.82577092 0.10311178 14.91835769 +Pt 5.63761831 -0.03952801 14.91687852 +Pt 1.41780884 2.46386333 14.91811076 +Pt 4.23526033 2.46389185 14.91825904 +Pt 7.07410765 2.31762405 15.07316173 +Pt 2.82698176 4.90093364 14.94048473 +Pt 5.67078144 4.89754956 15.05595972 +Pt 8.47867583 4.89760119 15.05094961 +C 7.08329728 3.85495631 17.50091738 +C 7.07799673 4.94072348 16.55343477 +C 7.08602276 2.57257433 17.03466671 +H 7.08758919 4.07305627 18.5695409 +H 7.0874989 1.71155354 17.6989203 +H 7.08025341 6.04353675 17.03378163 +C 2.8323201 -0.00159516 17.9051531 +H 3.74662842 -0.29428479 18.4113131 +H 1.89788345 -0.27054336 18.38687874 +H 2.85180501 0.9803004 17.45057682 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1249, +label = "NC=[Pt] + N[Pt] <=> NC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.29958e-13,'m^2/(molecule*s)'), n=1.57336, Ea=(66.3743,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01597, dn = +|- 0.00204111, dEa = +|- 0.0128549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01998681 1.62091685 12.67269813 +Pt 2.83070838 1.62638847 12.58440809 +Pt 5.68078256 1.63703289 12.63131457 +Pt 1.41338523 4.07708702 12.5842207 +Pt 4.24799468 4.07915754 12.59453075 +Pt 7.08232466 4.05799146 12.62713394 +Pt 2.84332424 6.53756048 12.62386732 +Pt 5.6438212 6.54674987 12.62013743 +Pt 8.4911001 6.5282423 12.57545585 +Pt 0.02909661 -0.05085963 15.03988292 +Pt 2.85687279 -0.01756838 14.91748335 +Pt 5.63710256 -0.0327936 14.90333442 +Pt 1.43908914 2.44782274 14.91124812 +Pt 4.22587708 2.43289069 14.91671281 +Pt 7.05187724 2.4672893 15.12633682 +Pt 2.82256717 4.86747341 14.91425019 +Pt 5.66921994 4.8838648 14.91490272 +Pt 8.50492262 4.901991 14.92609672 +N 6.45232687 3.11454752 17.8843906 +C 7.05978918 2.2950632 17.05956351 +H 6.48726005 2.96296086 18.88556456 +H 5.91781912 3.91805667 17.55048029 +H 7.78265342 1.13514407 17.3382226 +N -0.05842233 0.04062377 17.13369936 +H -0.53780424 -0.78345177 17.49600377 +H 0.88595338 0.04322213 17.51823173 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1250, +label = "N=C=[Pt] + N=[Pt] <=> N=C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.90287e-06,'m^2/(molecule*s)'), n=-0.0221419, Ea=(138.685,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00516, dn = +|- 0.000662715, dEa = +|- 0.00417376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,D} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,D} {5,S} +3 N u0 p1 c0 {4,D} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01064713 1.63250108 12.55617973 +Pt 2.84190977 1.64207913 12.59568872 +Pt 5.63757778 1.65235788 12.64405054 +Pt 1.42506649 4.10211556 12.59672591 +Pt 4.26169995 4.10177611 12.61295909 +Pt 7.07492706 4.11176227 12.62908802 +Pt 2.82927803 6.51788408 12.64745275 +Pt 5.67755566 6.5267204 12.63749753 +Pt 8.50320259 6.55036513 12.60145474 +Pt 0.03288693 0.06459734 14.92227069 +Pt 2.88580157 0.06448779 14.93138062 +Pt 5.70082665 0.0345543 14.94100818 +Pt 1.3900369 2.45170251 14.87335712 +Pt 4.30117325 2.46982926 15.00079653 +Pt 7.13732423 2.46749627 14.91466845 +Pt 2.86969108 4.96560367 15.0100639 +Pt 5.79374845 4.99552457 15.05518667 +Pt 8.56653007 4.939926 14.92753856 +N 5.68413883 4.79369415 18.10897635 +C 5.42644647 4.70972623 16.93041661 +H 5.15595332 4.47467276 18.90741057 +N 3.62409321 3.73573246 16.45404622 +H 2.9321467 3.33524893 17.1023792 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1251, +label = "[Pt]C=CC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.20811e-13,'m^2/(molecule*s)'), n=0.565502, Ea=(55.2808,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02467, dn = +|- 0.00314047, dEa = +|- 0.0197786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02954201 1.64066503 12.62137758 +Pt 2.81753554 1.60190909 12.61445404 +Pt 5.67078829 1.65333126 12.61933886 +Pt 1.43371481 4.08190511 12.56568428 +Pt 4.26672506 4.07977277 12.62707599 +Pt 7.07823427 4.08841159 12.62402078 +Pt 2.8452115 6.53572777 12.56984217 +Pt 5.6882994 6.51785299 12.69820975 +Pt 8.48277363 6.55530339 12.61548867 +Pt -0.0085622 0.01385219 14.92794856 +Pt 2.79782043 0.01067325 15.12042115 +Pt 5.72722848 0.01609732 14.87163314 +Pt 1.40264792 2.47198639 14.89591799 +Pt 4.2018392 2.45436658 14.93423849 +Pt 7.1514421 2.53085892 15.10004077 +Pt 2.85885594 4.93898234 14.91101136 +Pt 5.70280398 4.88611039 15.10512847 +Pt 8.59026702 4.94026084 14.86509751 +C 5.49092002 2.95053412 17.48830157 +C 6.41081575 3.73473902 16.68746018 +C 4.50688638 2.27139876 16.83724626 +H 5.64816735 2.86043117 18.56301323 +H 7.19783736 4.24039101 17.25079978 +N 3.14772705 0.10346758 17.05874258 +C 2.03440943 0.13503124 17.98899801 +H 2.43748498 0.19638482 19.0076804 +H 1.35323911 0.98348821 17.82611717 +H 1.43892904 -0.77887295 17.88900767 +H 3.84978692 1.15046414 17.20001111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1252, +label = "[Pt]C=N + O=[Pt] <=> N=C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.01993e-07,'m^2/(molecule*s)'), n=0.77589, Ea=(110.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05278, dn = +|- 0.00662623, dEa = +|- 0.0417318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02606879 1.59888161 12.61697847 +Pt 2.81894179 1.61964769 12.57016195 +Pt 5.6646557 1.59822967 12.61583495 +Pt 1.37536064 4.06843459 12.65179854 +Pt 4.26096092 4.0706708 12.6490701 +Pt 7.06555023 4.03176741 12.61279354 +Pt 2.81987819 6.49637431 12.59114026 +Pt 5.6510567 6.50064314 12.58566245 +Pt 8.48131134 6.49817183 12.5873618 +Pt -0.01509552 -0.12119172 14.91205073 +Pt 2.80813146 -0.02215815 14.86879547 +Pt 5.63003612 -0.12326836 14.91012309 +Pt 1.40857624 2.33753827 14.93692179 +Pt 4.20378483 2.34020015 14.9306939 +Pt 7.05169726 2.2403345 15.06752454 +Pt 2.80744918 4.79979067 14.93477063 +Pt 5.59721291 4.7703229 14.96306975 +Pt 8.51113925 4.76552257 14.96895985 +N 6.91914499 1.7036554 17.985377 +C 7.00107951 2.51893478 17.0762394 +H 7.04110062 3.78873357 16.99786878 +H 6.88007313 1.91390653 18.97741792 +O 7.05327024 5.01123205 16.44000279 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1253, +label = "CN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000397894,'m^2/(molecule*s)'), n=-1.46499, Ea=(0.936218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01881, dn = +|- 0.00240121, dEa = +|- 0.0151227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} {13,vdW} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 *1 X u0 p0 c0 {9,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} {13,vdW} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01063762 1.63963651 12.61376701 +Pt 2.80356279 1.65762675 12.61631461 +Pt 5.66981216 1.65266922 12.61257114 +Pt 1.42459587 4.07595137 12.61046781 +Pt 4.26268653 4.10537721 12.6315233 +Pt 7.07063679 4.08646995 12.63118239 +Pt 2.82838031 6.54389911 12.58872052 +Pt 5.66915807 6.51101267 12.64009802 +Pt 8.4922603 6.56080424 12.56822029 +Pt 0.00341166 0.00116172 14.89882598 +Pt 2.84512457 0.05173646 14.91316361 +Pt 5.65887997 0.01913248 14.91439381 +Pt 1.3911973 2.4932042 15.14798705 +Pt 4.22050164 2.465791 14.90892231 +Pt 7.09119159 2.4252036 14.97548619 +Pt 2.82942255 4.92874118 14.92746879 +Pt 5.68116553 4.94270874 15.08784254 +Pt 8.52474313 4.97291144 14.86009144 +N 5.89913382 4.61099566 17.15013987 +C 6.07256971 5.7711575 18.04519516 +H 6.9860401 6.30551174 17.78353872 +H 5.22729342 6.46216653 17.97996099 +H 6.15132386 5.41046415 19.07716653 +H 5.05223593 4.11093452 17.43201977 +O 9.85739842 2.84750133 17.99718355 +C 7.64523796 2.58186893 16.96117989 +C 9.08949881 2.68082969 17.08362377 +H 7.26348442 1.74716437 17.56131712 +H 6.88311803 3.68362976 17.19590883 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1254, +label = "[Pt]N=C + vacantX <=> [Pt]C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7256e-11,'m^2/(molecule*s)'), n=2.02701, Ea=(69.5738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05446, dn = +|- 0.00683173, dEa = +|- 0.0430261 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *3 N u0 p1 c0 {2,D} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {1,S} +products: +1 *3 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02038181 1.6384194 12.60642505 +Pt 2.81941095 1.63956177 12.58876196 +Pt 5.68078886 1.65937177 12.65657325 +Pt 1.37743073 4.08363857 12.63229776 +Pt 4.21905158 4.08684388 12.59022793 +Pt 7.06646204 4.09503245 12.61676431 +Pt 2.80687377 6.53464046 12.59427756 +Pt 5.64659086 6.54282936 12.5884185 +Pt 8.47986172 6.53135809 12.61991026 +Pt -0.06114285 -0.03220884 14.90880778 +Pt 2.77381788 0.01480158 14.92539066 +Pt 5.60698855 -0.003675 14.9364063 +Pt 1.37807089 2.39459112 14.97879994 +Pt 4.1724497 2.44994351 14.93245031 +Pt 7.00785943 2.43514927 15.03152576 +Pt 2.77225044 4.89462503 14.92478036 +Pt 5.57397732 4.90928479 14.89991053 +Pt 8.42716925 4.95944458 15.06213041 +N 7.83549468 3.02201887 17.01276653 +C 8.00910935 4.28155595 16.88890208 +H 7.95329167 4.98071748 17.72852813 +H 8.92572953 2.4228904 16.43072886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1255, +label = "[Pt]C=CC=[Pt] + CC=C[Pt] <=> [Pt]C=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.20286e-07,'m^2/(molecule*s)'), n=0.540899, Ea=(202.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02263, dn = +|- 0.00288272, dEa = +|- 0.0181553 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02091416 1.624765 12.62737962 +Pt 2.82367206 1.61361211 12.60317995 +Pt 5.66756514 1.61965602 12.61263107 +Pt 1.39785884 4.08799269 12.62772482 +Pt 4.26901779 4.09237447 12.62803976 +Pt 7.07558888 4.06023673 12.63236405 +Pt 2.83298984 6.51787278 12.5802483 +Pt 5.68016659 6.52989107 12.62650014 +Pt 8.46685585 6.52136168 12.62169099 +Pt 0.01025755 -0.07692545 14.90228322 +Pt 2.82601197 0.10532519 15.09139718 +Pt 5.6444706 -0.08629139 14.88013293 +Pt 1.41822586 2.43418461 14.92754684 +Pt 4.23496874 2.44618557 14.91213139 +Pt 7.0579215 2.25719941 15.07377319 +Pt 2.8346366 4.86699553 14.93336754 +Pt 5.67350438 4.87329539 15.04626437 +Pt 8.50787016 4.82332128 15.02830369 +C 7.0139215 3.76200879 17.49168623 +C 7.11042824 4.76453324 16.4587764 +C 6.94496748 2.4780737 17.04381734 +H 6.98203395 4.04353877 18.54403451 +H 6.82115322 1.62756057 17.70839229 +H 7.16655898 6.07440843 17.00762678 +C 0.89341976 0.12141152 18.48422568 +C 2.33595833 0.41025921 18.26023373 +C 3.14084907 -0.07089002 17.26497936 +H 0.77460188 -0.47053205 19.40183711 +H 0.33957199 1.05027663 18.64756933 +H 0.44061297 -0.4208019 17.65199938 +H 2.82175818 1.01480426 19.02854507 +H 4.21419595 0.06475968 17.38728042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1256, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9553e-20,'m^2/(molecule*s)'), n=2.51255, Ea=(62.0151,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01845, dn = +|- 0.00235527, dEa = +|- 0.0148335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07482326 1.63842333 12.76002945 +Pt 2.81909594 1.63629305 12.67068176 +Pt 5.65533914 1.65526803 12.66545377 +Pt 1.43378708 4.12316489 12.62215928 +Pt 4.19102926 4.06969934 12.53954982 +Pt 7.14971363 4.05219083 12.55198637 +Pt 2.82934672 6.55542277 12.69453208 +Pt 5.62726082 6.64221111 12.55675487 +Pt 8.47359951 6.58268348 12.64877261 +Pt 0.04600669 0.05531978 15.24773558 +Pt 2.83417569 -0.00350428 15.16234108 +Pt 5.70257834 0.04695567 14.97984538 +Pt 1.38253451 2.53505187 14.90814674 +Pt 4.22598558 2.44232883 15.06090948 +Pt 7.06205896 2.57255141 15.36121476 +Pt 2.84814045 4.97069205 15.2181619 +Pt 5.69689093 4.92934987 14.57976751 +Pt 8.556965 4.97633508 14.94104522 +C 5.3999357 4.31758544 17.20879073 +C 6.57973247 3.48450048 17.024767 +C 4.47650108 4.16837365 16.0340454 +H 4.95592601 4.29177756 18.21360479 +H 7.24152787 3.34626247 17.88233609 +C 1.57060518 0.50631399 17.94482754 +C 0.30713052 0.38834928 18.81571702 +C 1.48370077 -0.22055455 16.62856956 +H 1.78030999 1.56489816 17.73256866 +H 2.44494036 0.12216028 18.4882788 +H 0.10040749 -0.65009439 19.08366718 +H -0.56372127 0.77499412 18.28345388 +H 0.43704299 0.95675107 19.7399357 +H 1.43287405 -1.75540824 17.08209904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1257, +label = "CC[Pt] + N=[Pt] <=> N#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.09553e-13,'m^2/(molecule*s)'), n=1.58165, Ea=(180.183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158812, dEa = +|- 0.0100019 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01608428 1.61259858 12.60957534 +Pt 2.83700508 1.63002909 12.58058297 +Pt 5.67081896 1.63341235 12.57966171 +Pt 1.44411563 4.08399609 12.61032754 +Pt 4.26767175 4.09827603 12.65068352 +Pt 7.06397537 4.09542502 12.62414086 +Pt 2.84286237 6.5315342 12.61082605 +Pt 5.66360585 6.5169075 12.64936839 +Pt 8.49784085 6.53277933 12.58167363 +Pt 0.01186092 0.10703186 15.00190943 +Pt 2.86942482 0.01748011 14.90873146 +Pt 5.64155806 0.01230124 14.89955773 +Pt 1.42658295 2.44685687 14.9314797 +Pt 4.25118693 2.40906489 14.89966588 +Pt 7.09833589 2.43745079 14.90390866 +Pt 2.74748379 4.84090871 15.00680741 +Pt 5.77529971 4.84021598 15.15940203 +Pt 8.51924121 4.89555071 14.90454537 +C 5.2017567 3.6646929 18.358773 +C 5.96238067 4.76917994 17.64629096 +H 5.41573629 2.69000477 17.91795866 +H 4.11995703 3.82011975 18.3331236 +H 5.50340543 3.63721358 19.41280549 +H 6.99326355 4.51289748 17.41027864 +H 5.97456269 5.73546223 18.16545769 +N 4.08631664 5.81764398 16.05781715 +H 4.95938016 5.34862904 16.87442497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1258, +label = "C=C=C[Pt] + ON[Pt] <=> C=C=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.86638e-20,'m^2/(molecule*s)'), n=2.29491, Ea=(7.87321,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05137, dn = +|- 0.00645435, dEa = +|- 0.0406493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00609458 1.64502485 12.60501185 +Pt 2.87004315 1.61513448 12.6940485 +Pt 5.66003242 1.63431273 12.61433921 +Pt 1.4003357 4.10151466 12.62280807 +Pt 4.23909457 4.08204627 12.60368097 +Pt 7.09018791 4.07583081 12.59635948 +Pt 2.8363762 6.54067842 12.57063499 +Pt 5.67427239 6.54815266 12.61507125 +Pt 8.47803448 6.52088972 12.65738498 +Pt 0.01395066 0.00600287 14.91058067 +Pt 2.88809335 0.1414014 15.10021062 +Pt 5.68914692 -0.03775015 14.88920824 +Pt 1.45173742 2.4798363 14.94244497 +Pt 4.25986602 2.52091398 15.08612345 +Pt 7.15005119 2.34194956 14.96558766 +Pt 2.8164276 4.93413133 14.91898448 +Pt 5.66713565 5.0013041 14.87778265 +Pt 8.50268336 4.8354711 15.09818725 +C 5.05993739 2.86795997 17.03819204 +C 6.29799284 3.38505283 16.48492473 +C 6.99386973 4.58873747 16.49769289 +H 5.11222451 1.89269186 17.50901678 +H 4.45100517 3.58659616 17.58810717 +H 6.93830351 5.79679629 17.12301401 +O 8.28911064 7.28596223 17.92809266 +N 7.10036717 7.06327024 17.16289798 +H 6.40494731 7.61877423 17.66606463 +H 8.94729024 6.71701019 17.47692414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1259, +label = "O=CC=[Pt] + OC=[Pt] <=> OC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.35972e-13,'m^2/(molecule*s)'), n=1.55898, Ea=(83.7211,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01879, dn = +|- 0.00239826, dEa = +|- 0.0151042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02043611 1.63538546 12.63573831 +Pt 2.82606457 1.62851539 12.58154401 +Pt 5.66847216 1.63257295 12.63729616 +Pt 1.42048396 4.08252609 12.58556981 +Pt 4.25026356 4.09143467 12.60628164 +Pt 7.07378364 4.08824425 12.6065364 +Pt 2.80523933 6.55662436 12.64745925 +Pt 5.65140944 6.50310693 12.62818805 +Pt 8.50989251 6.55929084 12.61896921 +Pt 0.04483358 -0.00853549 14.93338831 +Pt 2.8314484 -0.00127736 14.92003003 +Pt 5.70084585 0.01455646 15.12333835 +Pt 1.44920416 2.44972809 14.92460734 +Pt 4.20622765 2.44057754 14.92356251 +Pt 7.1562236 2.48469607 15.02650384 +Pt 2.86133964 4.90178077 14.91941095 +Pt 5.69496432 4.89375137 15.09386292 +Pt 8.56008068 4.92881424 14.87647963 +O 4.3153828 3.18062556 18.03510729 +C 5.12458526 2.81426565 17.21533398 +C 6.26191891 3.51338718 16.54982288 +H 5.3515827 1.58018359 17.16397354 +H 6.93615151 3.97705519 17.27987933 +O 4.64310211 -0.36476791 17.83809377 +C 5.61983091 0.18523443 17.10140587 +H 6.55399829 0.20868921 17.66811585 +H 3.84280548 -0.48187312 17.27938455 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1260, +label = "O=C[Pt] + N[Pt] <=> N=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.49914e-14,'m^2/(molecule*s)'), n=1.76034, Ea=(192.336,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01363, dn = +|- 0.00174428, dEa = +|- 0.0109854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02149349 1.6513095 12.61834514 +Pt 2.81768758 1.64744357 12.59476182 +Pt 5.65490427 1.65004287 12.61145442 +Pt 1.41517813 4.06586029 12.64788245 +Pt 4.23389145 4.09610982 12.59825922 +Pt 7.06496993 4.09242537 12.6025205 +Pt 2.85115651 6.55879824 12.65170039 +Pt 5.64482806 6.55134893 12.59799849 +Pt 8.49825525 6.54053745 12.57246175 +Pt -0.09689022 0.00415648 15.0045707 +Pt 2.85427 -0.0050412 14.87553524 +Pt 5.60516663 0.03415056 14.94176791 +Pt 1.37896175 2.54812849 14.98962788 +Pt 4.19655934 2.4899057 14.92840374 +Pt 6.96062693 2.52491181 14.99699419 +Pt 2.78378643 4.94331014 14.94234849 +Pt 5.61062204 4.93882934 14.917967 +Pt 8.44475822 4.94920862 14.92980676 +O 7.19549557 3.50335373 17.91977035 +C 7.1646404 2.39848835 17.39577749 +H 6.37788504 1.6520539 17.63761795 +N 0.84638925 1.16456552 16.38347361 +H 1.53350517 0.76720149 17.03666189 +H -0.28517746 1.85771181 17.04715952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1261, +label = "CCO[Pt] + C#[Pt] <=> C$[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.9847e-11,'m^2/(molecule*s)'), n=0.436518, Ea=(87.415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00989, dn = +|- 0.00126831, dEa = +|- 0.00798779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,T} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,Q} +12 *5 X u0 p0 c0 {11,Q} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01929113 1.65519402 12.63424233 +Pt 2.83456795 1.60034216 12.6228438 +Pt 5.69094743 1.65904244 12.64415717 +Pt 1.42278799 4.07954591 12.58880579 +Pt 4.24569366 4.08085403 12.59430207 +Pt 7.07993263 4.09924425 12.59580268 +Pt 2.8326942 6.5379645 12.59469207 +Pt 5.66591789 6.55580378 12.61156927 +Pt 8.49361153 6.55942269 12.60617326 +Pt -0.03196623 0.03516962 14.92178999 +Pt 2.83041709 -0.02386926 15.18621399 +Pt 5.69543619 0.03486752 14.92631461 +Pt 1.44981196 2.43428778 14.92029125 +Pt 4.21246674 2.43395344 14.92842494 +Pt 7.06929819 2.47574521 15.04933994 +Pt 2.83316282 4.91056185 14.93106621 +Pt 5.57419795 4.91968723 14.93619152 +Pt 8.58861664 4.92931636 14.91790088 +O 7.24385801 3.20377162 17.09476508 +C 6.60547554 2.55788151 18.21820846 +C 5.54657009 3.44844104 18.8574305 +H 6.16491078 1.61802701 17.87434245 +H 7.39822767 2.31293403 18.9368005 +H 5.97709585 4.40353405 19.16783958 +H 4.72198974 3.64456524 18.16758043 +H 5.14291308 2.95521404 19.7455953 +C 7.08327836 5.52525839 16.06962068 +H 7.12757871 4.52989262 16.93554271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1262, +label = "CC(=O)[Pt] + C=C=[Pt] <=> O=C=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05707e-12,'m^2/(molecule*s)'), n=1.39209, Ea=(312.268,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06275, dn = +|- 0.00784106, dEa = +|- 0.0493828 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *3 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01513698 1.6178714 12.65341777 +Pt 2.831294 1.62391992 12.58177858 +Pt 5.68005387 1.6371275 12.62890637 +Pt 1.41539345 4.07598191 12.58363007 +Pt 4.2451868 4.07468844 12.59459934 +Pt 7.07540631 4.0502431 12.62658593 +Pt 2.84918071 6.53352353 12.62442775 +Pt 5.62863617 6.54224082 12.6421562 +Pt 8.47938043 6.52229535 12.5594877 +Pt -0.02017223 -0.04822319 15.12968082 +Pt 2.83862825 -0.03099909 14.90770834 +Pt 5.60991165 -0.05820846 14.85885338 +Pt 1.43436203 2.43344118 14.89848097 +Pt 4.22496725 2.42242161 14.91903797 +Pt 7.0638651 2.4241054 15.11642278 +Pt 2.81616637 4.85679646 14.9192993 +Pt 5.66083904 4.86843531 14.91179682 +Pt 8.4905142 4.88635372 14.9079275 +O 7.57349683 3.12067573 17.91577943 +C 6.66486564 0.74864179 17.87582385 +C 7.26100046 2.34957902 17.07546172 +H 6.52027661 -0.30813528 17.61778135 +H 6.91166602 0.88752127 18.92387312 +H 5.67581279 1.16841794 17.64778426 +C 0.71232444 -0.16974535 18.11502545 +C -0.03341738 0.09913424 17.05628196 +H 0.4228073 0.00922247 19.14201273 +H 1.7010026 -0.5857598 17.93392659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1263, +label = "O=CC#[Pt] + O=[Pt] <=> C$[Pt] + O=CO[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50117e-12,'m^2/(molecule*s)'), n=1.05214, Ea=(167.638,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00365, dn = +|- 0.000470038, dEa = +|- 0.00296029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *3 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00796991 1.66463773 12.60692634 +Pt 2.84894068 1.60003353 12.63771491 +Pt 5.70136227 1.66234753 12.59992217 +Pt 1.40898284 4.10456932 12.64351082 +Pt 4.26457434 4.09095363 12.57166451 +Pt 7.08845261 4.10532749 12.63725866 +Pt 2.86336214 6.54778915 12.57105757 +Pt 5.69275959 6.55080136 12.60744651 +Pt 8.5184388 6.55063372 12.60912 +Pt 0.07680017 0.05491847 14.90032131 +Pt 2.92327445 0.10197892 15.03954066 +Pt 5.80171464 0.08039383 14.87272183 +Pt 1.52144466 2.46540081 14.93083649 +Pt 4.29934628 2.4806319 14.91423431 +Pt 7.16906407 2.40768552 15.09979134 +Pt 2.93141314 4.94045147 14.90085939 +Pt 5.64391202 4.92563718 14.93966544 +Pt 8.72664788 4.98208124 15.03995962 +O 5.66709141 5.23811657 17.28488319 +C 6.90881079 4.91629468 17.2594306 +C 7.20854622 4.12481508 16.0152715 +H 7.47505988 4.80388735 18.18960313 +O 3.68239797 -1.09072019 16.57946429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1264, +label = "C=C=C[Pt] + O=CO[Pt] <=> C=C=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80138e-18,'m^2/(molecule*s)'), n=2.3273, Ea=(95.7735,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02403, dn = +|- 0.00305946, dEa = +|- 0.0192684 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02680996 1.62351142 12.66750374 +Pt 2.86681272 1.6236993 12.60893668 +Pt 5.68464961 1.61450921 12.61846413 +Pt 1.43569598 4.05570102 12.58422289 +Pt 4.28472698 4.03695024 12.63554607 +Pt 7.09825131 4.05224085 12.63266443 +Pt 2.86293459 6.49683373 12.56829226 +Pt 5.67213387 6.49531502 12.5968486 +Pt 8.5078947 6.50421985 12.57419344 +Pt 0.05747011 -0.08727333 14.94072822 +Pt 2.85377264 -0.08155988 14.88697623 +Pt 5.74041543 -0.11686663 14.84832671 +Pt 1.45103748 2.36131766 14.91975067 +Pt 4.18718545 2.30524521 15.04374478 +Pt 7.16052299 2.30566302 15.1245418 +Pt 2.89950445 4.83646201 14.90733071 +Pt 5.72576964 4.9084766 14.99378317 +Pt 8.6243433 4.84798708 14.90391158 +C 4.58736277 1.95503741 17.15775441 +C 5.68656074 2.66710567 16.63411675 +C 6.33715372 3.8510126 16.59737374 +H 4.6764163 0.8979262 17.36432277 +H 3.90639668 2.51122774 17.79837941 +H 7.52918575 4.39697119 17.316564 +O 8.56842825 4.80109617 17.38045103 +O 9.91073792 6.26497841 18.44551312 +C 8.94787278 5.52341197 18.4372181 +H 8.29855008 5.37325304 19.31780034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1265, +label = "O=CC[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.10377e-13,'m^2/(molecule*s)'), n=1.7031, Ea=(67.8551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03934, dn = +|- 0.00497073, dEa = +|- 0.0313056 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00184375 1.63153759 12.60842544 +Pt 2.83079708 1.64182159 12.58260257 +Pt 5.66236072 1.64833935 12.5857284 +Pt 1.41749003 4.10245685 12.57183814 +Pt 4.26269359 4.10948695 12.63267733 +Pt 7.06295055 4.11580499 12.61450705 +Pt 2.84328583 6.55791112 12.62276576 +Pt 5.63907011 6.53394587 12.68673516 +Pt 8.48929417 6.54899049 12.57996243 +Pt -0.00289122 0.05153041 15.02237526 +Pt 2.85482275 0.03281273 14.90939135 +Pt 5.63850793 0.02378601 14.9059737 +Pt 1.43650054 2.5044221 14.90313085 +Pt 4.2379059 2.46466948 14.91006027 +Pt 7.07733687 2.49195791 14.88876787 +Pt 2.81288524 4.91357174 14.91079137 +Pt 5.68160176 4.90656545 15.14301359 +Pt 8.51327249 4.92918 14.91301785 +O 7.14091258 6.15005838 18.44616463 +C 5.70170554 4.60380097 17.22708938 +C 6.11604365 5.8785007 17.87564304 +H 6.40026096 3.80121271 17.47825082 +H 4.67254304 4.35898796 17.49542897 +H 5.17235676 6.77061798 17.6446222 +N 4.21286997 7.54869573 17.08258898 +H 3.30792726 7.28351403 17.47771552 +H 4.42388715 8.49840729 17.39572292 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1266, +label = "CCO[Pt] + vacantX <=> C[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00276e-13,'m^2/(molecule*s)'), n=1.85063, Ea=(170.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1241, dn = +|- 0.0150716, dEa = +|- 0.0949205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 {1,S} +10 *5 X u0 p0 c0 +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {1,vdW} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02166874 1.62458915 12.57245057 +Pt 2.82186971 1.62154013 12.56289698 +Pt 5.67376255 1.64069879 12.58087469 +Pt 1.42838047 4.09711851 12.59063171 +Pt 4.25232043 4.12550659 12.5923563 +Pt 7.09138585 4.11536794 12.59749228 +Pt 2.82111203 6.56665914 12.64145702 +Pt 5.67135734 6.50885151 12.66714632 +Pt 8.52350911 6.56566298 12.63383353 +Pt 0.02408016 0.0362934 14.95187273 +Pt 2.85289951 0.03844643 14.94092364 +Pt 5.69403501 0.08159862 15.08568419 +Pt 1.43679382 2.48736317 14.9167333 +Pt 4.20885811 2.49561106 14.79575005 +Pt 7.15442671 2.48678495 14.82486247 +Pt 2.83282886 4.95626157 14.94345098 +Pt 5.67951951 4.91566547 15.05248267 +Pt 8.54403917 4.95961019 14.9208106 +O 6.02461295 4.31563618 17.20283609 +C 5.34467336 3.56549194 17.98818372 +C 5.68170189 1.50186383 17.45785938 +H 5.76642286 3.41451809 18.98723277 +H 4.25637556 3.50843104 17.89080831 +H 4.79183844 1.67118011 16.85902949 +H 5.60824287 0.76047664 18.24756605 +H 6.67253732 1.80913481 17.14993541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1267, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40851e-12,'m^2/(molecule*s)'), n=0.836215, Ea=(162.688,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02959, dn = +|- 0.00375756, dEa = +|- 0.023665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01393193 1.60827611 12.65747446 +Pt 2.82953364 1.6491722 12.58206808 +Pt 5.65741225 1.6696755 12.56925152 +Pt 1.45938159 4.10285023 12.65004309 +Pt 4.2464143 4.12336355 12.64763961 +Pt 7.06506839 4.10384597 12.60291624 +Pt 2.82380092 6.55270005 12.59655816 +Pt 5.63795187 6.53769224 12.64733057 +Pt 8.47187797 6.54296216 12.56467392 +Pt -0.07884692 0.06351055 15.05330212 +Pt 2.79237421 0.05409088 14.89211364 +Pt 5.55215446 0.08699989 14.83289342 +Pt 1.40598144 2.47716307 14.96269097 +Pt 4.20934212 2.50491291 14.9090376 +Pt 7.08328068 2.45759646 14.92029471 +Pt 2.75860268 4.96486182 15.05358303 +Pt 5.82549976 4.85135628 15.01639998 +Pt 8.51901156 4.92295467 14.89947431 +C 6.70790397 5.66688243 17.87394282 +C 6.40123456 5.56887478 19.37687394 +C 5.73005415 4.88861954 17.03543182 +H 6.73354989 6.7180105 17.55727947 +H 7.72132893 5.27677279 17.67852565 +H 5.40138616 5.94842937 19.60351206 +H 7.12053855 6.15280721 19.95548239 +H 6.45353298 4.53166043 19.71793078 +H 5.48360861 3.91015883 17.46426184 +H 4.58313349 5.53720433 16.95405742 +N 3.51825737 6.15863844 16.56800726 +C 2.71805229 6.62464528 17.7100978 +H 2.4328982 5.76619603 18.32731104 +H 3.31318652 7.32381898 18.30681528 +H 1.8101245 7.1361256 17.37198946 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1268, +label = "CC(O)=[Pt] + [Pt]N=O <=> CC#[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52843e-06,'m^2/(molecule*s)'), n=0.300282, Ea=(97.4492,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05758, dn = +|- 0.00721329, dEa = +|- 0.0454291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01481512 1.5530952 12.64083896 +Pt 2.89335588 1.5738037 12.6267542 +Pt 5.67991751 1.58242209 12.64965141 +Pt 1.43569665 4.01823402 12.57329997 +Pt 4.26816747 4.02546931 12.60867111 +Pt 7.0900137 4.03134797 12.60829589 +Pt 2.88533912 6.49341481 12.62931466 +Pt 5.67814799 6.47153706 12.69300144 +Pt 8.53634314 6.48126503 12.57988734 +Pt 0.11615522 -0.12427261 15.21761252 +Pt 2.92749452 -0.11445966 14.92254501 +Pt 5.71424881 -0.13576023 14.92819697 +Pt 1.50829069 2.33424551 14.89942256 +Pt 4.28658496 2.33041831 15.12973974 +Pt 7.21813935 2.27970444 14.94088883 +Pt 2.83320986 4.80478468 14.89314762 +Pt 5.72523424 4.76756423 15.06831701 +Pt 8.5627489 4.79382579 14.89118289 +O 6.88209554 2.47922223 16.99985956 +C 4.70079121 3.79123606 17.86967664 +C 5.02986535 3.57963462 16.44072195 +H 3.80953106 4.41249468 17.92450694 +H 4.50553328 2.84218645 18.37689418 +H 5.51177576 4.32148372 18.36803046 +H 7.4303234 3.23304239 17.23460461 +O 1.01822728 0.09713314 17.85645372 +N 0.07243159 -0.12275447 17.18735097 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1269, +label = "NC#[Pt] + O[Pt] <=> C$[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24668e-09,'m^2/(molecule*s)'), n=0.422231, Ea=(354.772,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01893, dn = +|- 0.00241648, dEa = +|- 0.0152189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01713761 1.62705193 12.60221497 +Pt 2.8530514 1.6376107 12.62336125 +Pt 5.64504391 1.64596128 12.68211367 +Pt 1.42048834 4.07370088 12.58321173 +Pt 4.25737674 4.05233841 12.67400568 +Pt 7.07094589 4.07241862 12.61658305 +Pt 2.82700365 6.52418684 12.58037527 +Pt 5.65314479 6.5132152 12.59286469 +Pt 8.49683663 6.53174261 12.57800353 +Pt -0.00597181 -0.02699207 14.91272323 +Pt 2.83042255 -0.03942763 14.87420244 +Pt 5.66987712 -0.06820219 14.90900676 +Pt 1.40346796 2.42977255 14.89872836 +Pt 4.11711124 2.346078 15.24193793 +Pt 7.21707832 2.35214397 15.02863335 +Pt 2.80200377 4.90189736 14.91240053 +Pt 5.66617807 5.03925913 15.01994292 +Pt 8.5221017 4.89532093 14.89721156 +N 4.61852181 2.86005547 18.95145698 +C 5.73149072 3.2879749 15.70406461 +H 4.46352144 2.02930387 19.53802816 +H 5.56261364 2.72474687 18.56805015 +O 3.47018634 1.97645632 17.1663301 +H 3.53360651 2.81162355 17.71704347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1270, +label = "[Pt]#CCC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65201e-11,'m^2/(molecule*s)'), n=0.455136, Ea=(36.2037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01338, dn = +|- 0.00171208, dEa = +|- 0.0107826 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *4 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00592391 1.60166983 12.64741544 +Pt 2.86642228 1.61854561 12.61585496 +Pt 5.68770538 1.61887469 12.67528305 +Pt 1.40700783 4.05182031 12.56068157 +Pt 4.27082926 4.05835366 12.59492959 +Pt 7.07504556 4.06823395 12.61810924 +Pt 2.8400914 6.53338528 12.62086891 +Pt 5.65803886 6.52459177 12.65551558 +Pt 8.53447719 6.55371633 12.63599946 +Pt -0.02688766 -0.11011546 15.13649237 +Pt 2.8335934 -0.05886534 14.94222038 +Pt 5.70474218 -0.10048074 15.15663956 +Pt 1.44825595 2.36403715 14.89898883 +Pt 4.21000852 2.33465148 15.06576579 +Pt 7.16840522 2.46444234 15.07438949 +Pt 2.80753965 4.77463403 14.82741795 +Pt 5.65464344 4.9394084 15.04164466 +Pt 8.53338684 4.89671494 14.88658064 +C 6.01840845 3.04380307 17.53790041 +C 5.4866247 3.33933358 16.16079165 +C 7.27996621 2.34625348 17.0557581 +H 5.36206949 2.42675878 18.16034786 +H 6.29705322 3.9493414 18.09343039 +C 7.08217473 -1.21172406 17.77255628 +C 5.87457142 -1.07782637 18.71506851 +C 7.08284768 -0.18884954 16.65709642 +H 8.01740274 -1.08525137 18.33643668 +H 7.10570522 -2.22445193 17.34396073 +H 4.94084566 -1.21093342 18.16352944 +H 5.85691574 -0.09623355 19.19646995 +H 5.92961203 -1.83809457 19.49793486 +H 7.22786804 0.90081762 17.18865426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1271, +label = "CC(C)=[Pt] + C=CC#[Pt] <=> CC(C)[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.99765e-08,'m^2/(molecule*s)'), n=0.656342, Ea=(189.91,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02933, dn = +|- 0.00372495, dEa = +|- 0.0234597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {7,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03908264 1.63546345 12.75539474 +Pt 2.82801295 1.62300538 12.62036426 +Pt 5.69801825 1.6533571 12.65375849 +Pt 1.42613009 4.08065851 12.5642241 +Pt 4.24098303 4.07157668 12.56137759 +Pt 7.10489664 4.06412549 12.59594834 +Pt 2.85477111 6.56418679 12.63246702 +Pt 5.65630156 6.58614945 12.5909256 +Pt 8.50633308 6.57719615 12.61563888 +Pt 0.04625297 0.03672641 15.21613112 +Pt 2.89062508 0.01055501 15.09738746 +Pt 5.73026683 0.04672129 14.95991811 +Pt 1.44780226 2.49424348 14.93207557 +Pt 4.25103475 2.44267939 14.91060819 +Pt 7.10708153 2.57330946 15.36106801 +Pt 2.83095547 4.91920922 14.89678763 +Pt 5.64022018 4.8867411 14.7705772 +Pt 8.56723995 4.94444837 14.85858468 +C 8.25248439 3.35417894 18.05798589 +C 5.91702644 2.35982643 18.11787302 +C 6.93860087 3.15228482 17.3265583 +H 8.88581636 4.10636983 17.58492816 +H 8.81360058 2.41138977 18.07861796 +H 8.06487778 3.65600027 19.09639669 +H 6.23935383 1.31300087 18.18516974 +H 4.92522411 2.3707367 17.66184286 +H 5.84219943 2.74894586 19.14145482 +C 5.92686129 5.71749977 17.45087267 +C 5.71017873 6.02252995 18.73024368 +C 5.77729894 6.32869693 16.19580661 +H 6.4327556 4.41085065 17.29938911 +H 5.34638616 7.00890177 19.00559842 +H 5.87738828 5.31389962 19.53243095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1272, +label = "NC=[Pt] + N#[Pt] <=> N=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99385e-13,'m^2/(molecule*s)'), n=1.56079, Ea=(40.1395,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01611, dn = +|- 0.00205843, dEa = +|- 0.0129639 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,T} +8 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04402998 1.63889005 12.64670174 +Pt 2.80919636 1.61485816 12.60671945 +Pt 5.65626134 1.62952544 12.61310035 +Pt 1.40219564 4.07640324 12.5889182 +Pt 4.23796395 4.07056893 12.60943565 +Pt 7.06052966 4.04706287 12.64394914 +Pt 2.81487224 6.53602272 12.60917725 +Pt 5.67371934 6.54446772 12.6263455 +Pt 8.46777304 6.52844455 12.60713725 +Pt -0.00025449 -0.03072605 14.93021461 +Pt 2.74478919 -0.05576182 15.12806111 +Pt 5.70279383 -0.075831 14.937737 +Pt 1.37116781 2.44718937 14.91418462 +Pt 4.20531451 2.51304481 14.93589607 +Pt 7.05524629 2.43261922 15.19565079 +Pt 2.80841735 4.88472493 14.91281327 +Pt 5.63840294 4.9122536 14.92956871 +Pt 8.47194767 4.85946941 14.91039534 +N 5.88342332 1.77408546 17.79334772 +C 6.84404155 2.35028886 17.16549612 +H 5.90678038 1.82708785 18.81010512 +H 4.87237918 1.17052329 17.05428104 +H 7.63328321 2.86035783 17.72717014 +N 4.29711528 0.83782428 16.04335362 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1273, +label = "CC(=O)[Pt] + CN[Pt] <=> CN=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.867e-13,'m^2/(molecule*s)'), n=1.6566, Ea=(213.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01034, dn = +|- 0.00132487, dEa = +|- 0.00834401 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00041249 1.61421764 12.63793068 +Pt 2.83450513 1.62873029 12.59105823 +Pt 5.66835363 1.63351603 12.59681071 +Pt 1.41479287 4.08353127 12.57399248 +Pt 4.25177867 4.08311555 12.59285771 +Pt 7.07844686 4.08436356 12.5845909 +Pt 2.84617652 6.54513879 12.6339282 +Pt 5.62716747 6.5541968 12.67539229 +Pt 8.48876446 6.53598735 12.57907125 +Pt -0.00688705 -0.02741829 15.15966637 +Pt 2.86467522 -0.01059838 14.92244623 +Pt 5.64558944 -0.01571879 14.90855427 +Pt 1.43404786 2.4579153 14.89880476 +Pt 4.25030931 2.43769187 14.92093273 +Pt 7.07516791 2.46033279 14.93718425 +Pt 2.82399372 4.86855469 14.90179254 +Pt 5.68456876 4.86009179 14.92173538 +Pt 8.50252369 4.89402033 14.90811175 +O 6.02786545 1.93552965 18.25525898 +C 7.89480173 3.47779505 18.35624365 +C 7.15063709 2.23114438 17.92547334 +H 7.29181497 4.35484484 18.10857884 +H 8.01474574 3.43043914 19.44424462 +H 8.86841172 3.54467801 17.87546544 +N 0.05110735 0.10579306 17.08277522 +C -0.68480857 -0.84108747 17.90267484 +H -0.39642105 -0.68513963 18.95053069 +H -1.77521936 -0.71500538 17.81890955 +H -0.44825243 -1.87039461 17.60896508 +H -0.63731663 1.38606344 17.42059085 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1274, +label = "O=CC[Pt] + [Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7639e-10,'m^2/(molecule*s)'), n=0.888024, Ea=(89.1927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0153, dn = +|- 0.00195645, dEa = +|- 0.0123217 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00408602 1.61825621 12.593624 +Pt 2.8356941 1.62450164 12.58149579 +Pt 5.66974369 1.61866551 12.59485631 +Pt 1.41220318 4.06865288 12.58155133 +Pt 4.26392639 4.07962341 12.62097596 +Pt 7.05227097 4.08598367 12.65825492 +Pt 2.84097347 6.52428401 12.59738894 +Pt 5.66603679 6.51652592 12.61907991 +Pt 8.50228318 6.52065265 12.59096643 +Pt 0.01004518 -0.02167528 14.95051816 +Pt 2.87706909 -0.00584052 14.89721272 +Pt 5.6824186 -0.03432296 14.92627969 +Pt 1.43379282 2.4115622 14.92540456 +Pt 4.25876952 2.40136869 14.91094242 +Pt 7.11207698 2.38875469 14.92473664 +Pt 2.8108356 4.85711355 14.89921096 +Pt 5.71381896 4.85563365 15.0797462 +Pt 8.54283711 4.86682661 14.92546507 +O 6.09882363 6.91875167 18.64844058 +C 5.53502327 4.96192015 17.39202238 +C 6.47505975 5.94941558 18.01501401 +H 5.92013829 3.94210155 17.42264423 +H 4.53449866 5.01115103 17.82334036 +H 7.55435547 5.73409846 17.87278331 +H 4.96275075 5.78285815 16.25583623 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1275, +label = "CC(=O)[Pt] + O=[Pt] <=> O=C=[Pt] + CO[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66694e-12,'m^2/(molecule*s)'), n=1.85134, Ea=(225.375,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.16519, dn = +|- 0.0196976, dEa = +|- 0.124055 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0086767 1.65370117 12.66083667 +Pt 2.84815649 1.65094442 12.56355476 +Pt 5.70497679 1.65412653 12.66004003 +Pt 1.4434428 4.10194643 12.59733852 +Pt 4.2497041 4.10262229 12.60104923 +Pt 7.09363796 4.08650868 12.588172 +Pt 2.84837848 6.55125867 12.63260026 +Pt 5.66455658 6.57557817 12.59378431 +Pt 8.52247377 6.57519198 12.58753463 +Pt 0.13414802 0.04283369 15.05009537 +Pt 2.86902425 0.03023177 14.89785696 +Pt 5.61248 0.05098968 15.03151389 +Pt 1.49076596 2.47087557 14.89563464 +Pt 4.25328178 2.4739284 14.89975075 +Pt 7.12385742 2.50186308 15.08861628 +Pt 2.8760277 4.84298255 15.03178787 +Pt 5.69952241 4.95932629 14.87639224 +Pt 8.53864155 4.96647077 14.86991535 +O 7.24521833 3.47223697 17.94547922 +C 7.07666924 0.32663347 18.92556089 +C 7.19051835 3.05690777 16.86730522 +H 7.96506085 -0.20244061 18.62153764 +H 7.158505 1.26771022 19.44822997 +H 6.10436426 -0.09469365 18.72777489 +O 11.35425763 6.56531335 16.18163076 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1276, +label = "C=CC[Pt] + O=CC=[Pt] <=> C=CC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26577e-05,'m^2/(molecule*s)'), n=-0.1884, Ea=(183.667,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0447, dn = +|- 0.00563387, dEa = +|- 0.035482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02237075 1.62239985 12.65332636 +Pt 2.82882465 1.62763125 12.58951137 +Pt 5.67488663 1.64216809 12.62412252 +Pt 1.40630818 4.09559006 12.56672414 +Pt 4.24336054 4.0875269 12.57894647 +Pt 7.07716448 4.05456646 12.64079865 +Pt 2.84082726 6.54436797 12.60942234 +Pt 5.64897116 6.54647127 12.6205948 +Pt 8.4623414 6.54569266 12.60526375 +Pt -0.01666331 -0.02047471 15.03133095 +Pt 2.84091348 0.00810137 14.9692205 +Pt 5.64197587 -0.02333573 14.88889524 +Pt 1.42781589 2.49157232 14.87117033 +Pt 4.24237642 2.46572379 14.89466467 +Pt 7.08412278 2.45131011 15.13044991 +Pt 2.8169869 4.88672358 14.90410097 +Pt 5.66070919 4.89456621 14.90151995 +Pt 8.50492748 4.90794557 14.92456873 +C 5.94173275 2.07805409 17.90274293 +C 7.15137061 2.35869491 17.14319646 +C 5.54833043 2.81446683 18.96354306 +H 5.31707484 1.24958571 17.5770216 +H 7.80881964 3.11175682 17.58873466 +H 7.95826779 1.23005767 17.2192185 +H 4.62483632 2.59107051 19.48486436 +H 6.12545447 3.66498748 19.31160053 +O 2.4519359 0.20190193 17.26692652 +C 1.31018183 0.01009102 17.74543461 +C 0.03662999 0.0261817 17.04837295 +H 1.26141831 -0.17629036 18.83261579 +H -0.7316302 -0.5559337 17.56615659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1277, +label = "ON[Pt] + [Pt]C=N <=> ONC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08409e-12,'m^2/(molecule*s)'), n=1.03739, Ea=(67.1738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0067, dn = +|- 0.000860772, dEa = +|- 0.00542112 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {7,S} +2 *1 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04326338 1.67079208 12.64895781 +Pt 2.81008739 1.5869087 12.6766731 +Pt 5.67121646 1.67704632 12.65098431 +Pt 1.38819538 4.08976399 12.61046257 +Pt 4.20276221 4.07221414 12.56307356 +Pt 7.06414369 4.11906028 12.59759137 +Pt 2.81304474 6.55132982 12.59241192 +Pt 5.63714 6.57766293 12.58781076 +Pt 8.4853627 6.56527124 12.59755701 +Pt -0.0692074 0.05693712 14.92969714 +Pt 2.77399761 -0.01948968 15.10476226 +Pt 5.64502382 0.0648691 14.91332142 +Pt 1.39649617 2.4713908 14.95043742 +Pt 4.17740686 2.47857843 14.95196093 +Pt 7.00267449 2.57514367 15.08786425 +Pt 2.79209998 4.93763728 14.92943472 +Pt 5.50632783 4.94870672 14.80250031 +Pt 8.54231479 4.94264874 14.93525252 +O 7.86800771 2.62279327 17.96436244 +N 7.15532594 3.40841462 17.01084416 +H 6.23456878 3.51513689 17.44833222 +H 8.67613555 2.36445533 17.47689256 +N 7.14328678 6.24292186 16.91703932 +C 7.97373413 5.20525218 16.85173289 +H 8.66820073 4.9916778 17.66661941 +H 7.06670185 6.75591336 17.79174975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1278, +label = "OC=[Pt] + O=[Pt] <=> O[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54504e-12,'m^2/(molecule*s)'), n=1.12494, Ea=(-6.1894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0553, dn = +|- 0.00693439, dEa = +|- 0.0436726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03711292 1.64387388 12.63922453 +Pt 2.81473175 1.62771949 12.5811213 +Pt 5.66141407 1.63846459 12.60340175 +Pt 1.40695629 4.08456118 12.58557406 +Pt 4.23351598 4.06690178 12.63200133 +Pt 7.06332131 4.05637305 12.63715986 +Pt 2.80534884 6.54326231 12.63187012 +Pt 5.65993284 6.54114588 12.60928747 +Pt 8.47749553 6.53267773 12.58037136 +Pt 0.00563824 -0.01613811 14.94007236 +Pt 2.7363458 -0.04805694 14.93962798 +Pt 5.72543196 -0.05613529 14.89929478 +Pt 1.40246029 2.46012527 14.90260883 +Pt 4.22034749 2.54176666 14.89974396 +Pt 7.09576641 2.47261489 15.1385512 +Pt 2.81309483 4.89986834 14.93305722 +Pt 5.64110754 4.92907015 14.93961846 +Pt 8.48680143 4.90175763 14.89956169 +O 6.02841273 1.87885455 17.75977484 +C 6.94057706 2.42137037 17.06514331 +H 7.71961769 2.9080503 17.66418371 +H 5.23476361 1.39937526 17.14073518 +O 4.3931458 0.90554952 16.22259097 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1279, +label = "CC(O)=[Pt] + N[Pt] <=> CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05072e-07,'m^2/(molecule*s)'), n=0.309553, Ea=(156.562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04107, dn = +|- 0.00518539, dEa = +|- 0.0326574 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0535894 1.64162435 12.56694376 +Pt 2.89539619 1.64271585 12.6141974 +Pt 5.67687598 1.66158587 12.61762777 +Pt 1.44930435 4.12167768 12.57009966 +Pt 4.28732627 4.09272809 12.62366045 +Pt 7.07597468 4.06848841 12.6793675 +Pt 2.86875884 6.56007574 12.5852249 +Pt 5.64179007 6.52373265 12.7988202 +Pt 8.47307886 6.53866482 12.55275453 +Pt 0.14026958 0.1085427 15.05837077 +Pt 2.96492302 0.09643723 14.98554725 +Pt 5.67921778 0.00507384 14.82283067 +Pt 1.56770716 2.54373618 14.84492167 +Pt 4.36048761 2.52410444 15.12064365 +Pt 7.22824774 2.50292289 14.92261715 +Pt 2.91407877 4.97443753 14.92355962 +Pt 5.767911 5.06400624 15.21768408 +Pt 8.58815133 4.97740811 14.89412346 +O 6.15579146 4.05750926 17.22991318 +C 3.68204222 4.17688244 17.71552112 +C 4.44403935 4.0040606 16.4253496 +H 3.92237591 5.13365235 18.18946266 +H 2.60523239 4.15292753 17.53061769 +H 3.94186354 3.36946626 18.40627104 +H 6.12419383 4.79833416 17.86206752 +N 7.79110078 1.29728572 16.5576306 +H 7.01115503 0.92345684 17.09076054 +H 8.45303192 1.76273711 17.17167395 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1280, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> [Pt]=CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07463e-14,'m^2/(molecule*s)'), n=1.83772, Ea=(152.166,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02037, dn = +|- 0.00259805, dEa = +|- 0.0163624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04433092 1.60373433 12.67165975 +Pt 2.8196709 1.62776128 12.58690327 +Pt 5.65596921 1.6501601 12.63709034 +Pt 1.43138103 4.09029964 12.58777529 +Pt 4.26555174 4.0945896 12.5984308 +Pt 7.07829143 4.09066551 12.60805857 +Pt 2.83667656 6.53603227 12.65048105 +Pt 5.63077106 6.52964815 12.69803184 +Pt 8.48497006 6.56038177 12.56793685 +Pt 0.00528358 0.01995029 15.19799076 +Pt 2.84973952 0.01848906 14.92662307 +Pt 5.64898048 0.01529513 14.91235052 +Pt 1.37537114 2.43369058 14.9082477 +Pt 4.16148411 2.45072341 14.95915473 +Pt 7.09084769 2.47268575 15.07820385 +Pt 2.81174923 4.87318628 14.94981222 +Pt 5.77520241 4.92608911 15.12209345 +Pt 8.56853304 4.95533351 14.85098758 +C 5.28207383 3.44163431 17.41485868 +C 6.57147258 3.65194733 16.640698 +C 4.32141891 3.98089963 16.32537924 +H 5.07646849 2.40686901 17.70990861 +H 5.26447793 4.06916098 18.31580383 +H 7.40049513 4.08034992 17.20667052 +N 7.98914124 -1.17787366 17.79495235 +C 8.30956482 -0.10657798 17.16321207 +H 7.89956695 -1.10787193 18.8084061 +H 7.96965409 -2.37464339 16.98579854 +H 8.4699655 0.82447931 17.71666918 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1281, +label = "NC#[Pt] + vacantX <=> N[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.6191e-07,'m^2/(molecule*s)'), n=0.248301, Ea=(211.663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01748, dn = +|- 0.00223214, dEa = +|- 0.0140579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 N u0 p1 c0 {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03478666 1.62364929 12.60976704 +Pt 2.84162169 1.6387159 12.65539073 +Pt 5.64054594 1.63435679 12.63950738 +Pt 1.39809224 4.07058111 12.58115797 +Pt 4.23775803 4.06465095 12.63881196 +Pt 7.05138246 4.06855439 12.61859303 +Pt 2.81204408 6.52557325 12.57873248 +Pt 5.63786572 6.51036739 12.60963751 +Pt 8.47293097 6.52809445 12.58156633 +Pt -0.04874223 -0.03194011 14.92966946 +Pt 2.7741772 -0.05580094 14.91308839 +Pt 5.62179021 -0.06781066 14.89695972 +Pt 1.34084743 2.42477773 14.9123129 +Pt 4.05231302 2.33839618 15.12473377 +Pt 7.14259043 2.3501404 15.03289353 +Pt 2.75473297 4.89824002 14.89626691 +Pt 5.61137222 5.00452731 15.0324604 +Pt 8.47520671 4.88963618 14.90275115 +N 4.21573748 2.44092601 17.22933652 +C 5.66250193 3.26493414 15.78327021 +H 4.99954591 1.92608972 17.62163135 +H 4.1980458 3.38108393 17.61710422 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1282, +label = "NN=[Pt] + OC#[Pt] <=> OC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.4486e-10,'m^2/(molecule*s)'), n=1.4249, Ea=(133.723,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0388, dn = +|- 0.00490389, dEa = +|- 0.0308846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00906676 1.67905868 12.63446634 +Pt 2.85130914 1.65817538 12.5943918 +Pt 5.70858025 1.68608584 12.63516398 +Pt 1.4351315 4.11054018 12.62755683 +Pt 4.26440391 4.12561507 12.58271536 +Pt 7.10697771 4.09654923 12.64465258 +Pt 2.86266684 6.59078225 12.61140377 +Pt 5.68525877 6.57945596 12.60001837 +Pt 8.49510079 6.59557129 12.61834021 +Pt 0.03859289 0.0966139 15.00310312 +Pt 2.91710163 0.05439473 15.07148554 +Pt 5.70324616 0.07403612 14.92577539 +Pt 1.46407581 2.65541669 14.93705996 +Pt 4.2963637 2.55107715 14.88623903 +Pt 7.09973419 2.53735532 15.18730793 +Pt 2.89537916 5.02598577 14.92640891 +Pt 5.69375967 4.96834427 14.89065986 +Pt 8.53993432 5.03353524 14.92863531 +N 7.5534267 2.02639033 17.96835361 +N 6.91601377 2.68923441 17.15626453 +H 7.26503329 2.2909457 18.92958188 +H 10.10403639 2.00055369 16.49857153 +O 1.33224508 0.32226401 17.60053326 +C 1.4834885 0.69976761 16.31251241 +H 0.50990364 0.77587697 17.93480794 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1283, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03323e-10,'m^2/(molecule*s)'), n=-0.000725389, Ea=(15.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03248, dn = +|- 0.00411867, dEa = +|- 0.0259393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03567805 1.62707081 12.64649639 +Pt 2.82217841 1.62950846 12.59635132 +Pt 5.65573531 1.65341614 12.6516424 +Pt 1.42758753 4.07634532 12.58576954 +Pt 4.25999642 4.07085521 12.65186871 +Pt 7.06495363 4.07908526 12.62751715 +Pt 2.85374568 6.55110161 12.62365722 +Pt 5.63829645 6.51122851 12.64669822 +Pt 8.49093846 6.55423111 12.58580275 +Pt -0.03062635 -0.01643092 15.15818788 +Pt 2.84560638 -0.05870532 14.95517328 +Pt 5.68727279 -0.00585308 14.91854133 +Pt 1.3702323 2.49614879 14.9552071 +Pt 4.18935565 2.41940231 15.03980954 +Pt 7.06265813 2.50312006 15.12275763 +Pt 2.83770333 4.92877812 14.91858898 +Pt 5.69757912 4.86786008 15.12361635 +Pt 8.54926949 4.93737752 14.86220977 +C 5.39547181 3.11669056 17.56196024 +C 6.4124661 3.70407353 16.72246774 +C 4.32940578 2.49962093 16.97285917 +H 5.49796402 3.17556964 18.64635079 +H 7.2383992 4.18023849 17.25326507 +O 1.72485159 0.99719644 17.45062743 +C 1.48317733 0.85870101 16.16003987 +H 2.59945803 1.50136743 17.54296231 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1284, +label = "CC(C)[Pt] + [Pt] <=> CC(C)=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.5912e-11,'m^2/(molecule*s)'), n=0.601921, Ea=(149.653,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0658, dn = +|- 0.00821017, dEa = +|- 0.0517075 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {13,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01615533 1.63906967 12.64920531 +Pt 2.83899584 1.63429504 12.57857548 +Pt 5.68845281 1.65190164 12.64118648 +Pt 1.41978314 4.09125621 12.58679849 +Pt 4.25323032 4.09210569 12.59768207 +Pt 7.07962706 4.05843821 12.65520457 +Pt 2.844773 6.54761242 12.60581935 +Pt 5.6628333 6.542131 12.6018336 +Pt 8.49450398 6.54026534 12.57579577 +Pt 0.02278267 -0.03336661 14.98884067 +Pt 2.84347717 0.00354191 14.92452295 +Pt 5.64918578 -0.00851011 14.89510829 +Pt 1.4447738 2.45686695 14.88460489 +Pt 4.2381037 2.45612541 14.90793951 +Pt 7.08711891 2.46268451 15.23348296 +Pt 2.83481403 4.90206271 14.9225988 +Pt 5.66687613 4.91919918 14.93803489 +Pt 8.50659458 4.92701462 14.90565786 +C 5.9343633 1.98130494 17.98645886 +C 8.21253271 3.11169867 17.96273014 +C 7.1560003 2.36130671 17.19995209 +H 6.19721255 1.72071096 19.01719013 +H 5.36557691 1.17047455 17.52971412 +H 5.27029638 2.85847049 18.02187801 +H 7.9589533 4.18117099 17.9396865 +H 8.24434406 2.79197082 19.009732 +H 9.20457906 3.01620293 17.51651241 +H 7.94246868 0.84934275 17.25175515 +H 8.32672493 0.21270028 16.87821497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1285, +label = "[Pt]C=CC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89783e-20,'m^2/(molecule*s)'), n=2.28559, Ea=(77.6128,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04231, dn = +|- 0.0053386, dEa = +|- 0.0336223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01038922 1.61241365 12.6591528 +Pt 2.84095475 1.6250156 12.58983175 +Pt 5.68555931 1.65174537 12.62186487 +Pt 1.44118715 4.08922789 12.55864381 +Pt 4.27908829 4.07957298 12.63080858 +Pt 7.08855602 4.0898128 12.6100206 +Pt 2.87121406 6.54401224 12.62261179 +Pt 5.6578144 6.52591078 12.68813421 +Pt 8.48964585 6.56119525 12.60284617 +Pt -0.00971212 -0.03733368 15.1673236 +Pt 2.86959399 -0.04018149 14.99419405 +Pt 5.72316087 -0.00041931 14.88927433 +Pt 1.44467976 2.48998313 14.86490787 +Pt 4.25286537 2.43630862 14.96641288 +Pt 7.16987099 2.5102996 15.06220852 +Pt 2.87161487 4.89757495 14.92128853 +Pt 5.74686307 4.84819671 15.09579851 +Pt 8.60871651 4.93421467 14.86908804 +C 5.50631792 2.99642401 17.50181323 +C 6.481251 3.67483794 16.67879882 +C 4.49192018 2.29637221 16.9112863 +H 5.61656085 3.02574881 18.58765816 +H 7.28383851 4.17631614 17.22337916 +C -0.05063461 0.00871952 17.35907831 +C 1.32080182 0.23653498 17.24838153 +C 2.56081111 0.41060596 16.97936171 +H -0.37977088 -0.95397239 17.74601899 +H -0.68861759 0.84319621 17.64132166 +H 3.50678803 1.24477107 17.28544295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1286, +label = "C=CC#[Pt] + NN=[Pt] <=> C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.50472e-10,'m^2/(molecule*s)'), n=1.66207, Ea=(187.896,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0116, dn = +|- 0.00148642, dEa = +|- 0.00936141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00551992 1.57421365 12.60110334 +Pt 2.82741328 1.59696187 12.55908911 +Pt 5.67217282 1.58463803 12.58757601 +Pt 1.39184905 4.09981256 12.61736999 +Pt 4.25196332 4.05401478 12.61704852 +Pt 7.09661188 4.04066056 12.6016914 +Pt 2.86638634 6.51302964 12.67542799 +Pt 5.65404561 6.47798524 12.61716223 +Pt 8.47331925 6.51859414 12.66835481 +Pt -0.00371239 -0.18026311 15.10552597 +Pt 2.8543587 -0.0377715 14.93281968 +Pt 5.67452201 -0.12652018 14.96431793 +Pt 1.41953965 2.44399806 14.85551698 +Pt 4.2343703 2.34126796 14.89164922 +Pt 7.09816918 2.24186355 14.91727222 +Pt 2.82104739 4.78807797 14.96288721 +Pt 5.66205878 4.65643495 14.99012813 +Pt 8.48420767 4.81395119 15.12946835 +C 7.14273232 3.36409449 17.45299184 +C 6.09182318 2.7319635 18.03489987 +C 7.0368505 4.44129037 16.47434029 +H 8.15179688 3.13467606 17.79297892 +H 5.0693204 2.95523425 17.75133686 +H 6.2521454 1.96912837 18.7864928 +N 6.09263837 6.65946485 17.52854766 +N 5.80333267 7.34589897 16.48298189 +H 5.28949126 6.48302168 18.14345513 +H 6.66974064 5.6315793 17.21864174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1287, +label = "O=CC=[Pt] + OC#[Pt] <=> O=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.34383e-08,'m^2/(molecule*s)'), n=0.491972, Ea=(86.5481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02331, dn = +|- 0.00296925, dEa = +|- 0.0187003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00080666 1.62610406 12.61236027 +Pt 2.8368936 1.61549061 12.60067305 +Pt 5.67987993 1.63112688 12.61556769 +Pt 1.43025859 4.08866252 12.57362551 +Pt 4.27952863 4.09446243 12.63716333 +Pt 7.0851367 4.06494938 12.63014168 +Pt 2.83959849 6.53977903 12.60141012 +Pt 5.67812315 6.51094034 12.66101803 +Pt 8.46326 6.55373069 12.61878795 +Pt -0.03153398 -0.06901209 14.98193413 +Pt 2.82166055 0.01372788 15.18274123 +Pt 5.63468605 -0.03554467 14.91925928 +Pt 1.43968929 2.50822227 14.91384817 +Pt 4.26041396 2.4255693 14.90552984 +Pt 7.05491396 2.38009178 15.04273811 +Pt 2.83890242 4.89330324 14.91783576 +Pt 5.71943057 4.82802329 15.05364428 +Pt 8.52630404 4.91729971 14.88149246 +O 6.11124604 4.63995738 17.20245113 +C 6.52243203 3.54063912 17.71752202 +C 7.03802929 2.39397422 17.08690324 +H 6.47090444 3.52635107 18.81699331 +H 6.72634091 1.46904516 17.58329942 +O 0.9797019 1.20359236 17.41583769 +C 1.27094256 0.92652729 16.19503275 +H 0.03541626 1.837994 17.41510613 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1288, +label = "CCC[Pt] + [Pt]C=N <=> CCC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08188e-14,'m^2/(molecule*s)'), n=1.52859, Ea=(146.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0216, dn = +|- 0.00275334, dEa = +|- 0.0173404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03132575 1.64111137 12.59691505 +Pt 2.86068901 1.65006068 12.58629238 +Pt 5.69670953 1.64120303 12.58172795 +Pt 1.44558898 4.06109478 12.6249429 +Pt 4.29441117 4.11652813 12.61732018 +Pt 7.08394869 4.11768892 12.63450237 +Pt 2.86706799 6.55671111 12.6141148 +Pt 5.69229198 6.54054864 12.63912637 +Pt 8.49777574 6.56709973 12.64766208 +Pt -0.0212712 -0.00318236 14.96748431 +Pt 3.00714698 0.04591967 14.96025764 +Pt 5.74596566 0.02886423 14.95123505 +Pt 1.52245515 2.52419855 14.99523583 +Pt 4.37072309 2.50899604 14.8845079 +Pt 7.15576457 2.47808929 14.88987558 +Pt 2.88285324 4.93315679 14.92300334 +Pt 5.75274101 4.93705703 15.11786421 +Pt 8.5959302 4.92525941 14.92208435 +C 6.7470456 4.96682592 18.05193991 +C 6.91832136 3.49082111 18.4722927 +C 5.60948387 5.11542536 17.07717571 +H 6.52553122 5.55749692 18.95218929 +H 7.68100928 5.3395052 17.62416433 +H 6.00530565 3.1023544 18.93075681 +H 7.73276386 3.40917825 19.19672639 +H 7.15390864 2.87233561 17.60198235 +H 4.62879797 4.84304739 17.48288496 +H 5.29100175 6.54290316 17.15330956 +N 1.96552563 1.02511628 16.5460436 +C 0.77786822 0.33623916 16.81417546 +H 0.14161048 0.74372444 17.60775889 +H 2.49491501 1.40362108 17.32971079 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1289, +label = "C=C(C)[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37887e-15,'m^2/(molecule*s)'), n=1.57621, Ea=(63.6283,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02758, dn = +|- 0.0035048, dEa = +|- 0.0220732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02245288 1.60013181 12.62745222 +Pt 2.84241645 1.58346408 12.56100586 +Pt 5.68079422 1.60278225 12.63635914 +Pt 1.39951311 4.07552242 12.60388144 +Pt 4.23460538 4.05549844 12.5887373 +Pt 7.07163811 4.05667001 12.62368453 +Pt 2.85143212 6.52551044 12.6636384 +Pt 5.62766593 6.52931305 12.63732912 +Pt 8.48779443 6.46564339 12.64005983 +Pt -0.02699775 -0.00307792 15.20789153 +Pt 2.83020294 -0.08071751 14.92421898 +Pt 5.61192201 -0.10003946 14.93803162 +Pt 1.46077379 2.38178808 14.82103294 +Pt 4.21437018 2.38175341 14.90453613 +Pt 7.0083735 2.39374105 15.05092781 +Pt 2.81379832 4.84216476 14.92734898 +Pt 5.61552579 4.86854309 14.89506792 +Pt 8.46748304 4.76475673 15.16672232 +C 6.23747846 2.65585474 18.01669455 +C 8.30620325 3.89071834 17.10334584 +C 7.36804517 2.73256822 17.01319067 +H 6.63009649 2.66293009 19.04128071 +H 5.60761137 1.77851389 17.87306502 +H 5.60618652 3.54228001 17.88871786 +H 7.92424393 4.68049748 17.75811993 +H 9.32880257 3.62111424 17.3770984 +C -0.72020109 -0.425689 18.16797656 +C 0.0719756 0.37316451 17.16437418 +H -0.30981895 -1.44332618 18.18921419 +H -1.77479059 -0.5139874 17.9027574 +H -0.62620077 -0.00560448 19.17642905 +H 1.0731666 0.65450948 17.50554676 +H -0.45660054 1.6129676 17.20413051 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1290, +label = "C=C(O)[Pt] + O=C[Pt] <=> C=C(O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.70018e-18,'m^2/(molecule*s)'), n=1.89396, Ea=(73.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03099, dn = +|- 0.00393157, dEa = +|- 0.0247609 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {11,S} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01551669 1.66512552 12.63069558 +Pt 2.82810281 1.63570881 12.56649332 +Pt 5.68989786 1.65623464 12.60648509 +Pt 1.43847381 4.09061897 12.56777104 +Pt 4.28177869 4.10827134 12.63446277 +Pt 7.06538179 4.10424751 12.64891063 +Pt 2.84956374 6.54979236 12.58691495 +Pt 5.67750948 6.50699799 12.67165919 +Pt 8.50685306 6.56271294 12.57298655 +Pt 0.03288914 0.04323835 14.90882938 +Pt 2.87655553 0.04318909 14.93123141 +Pt 5.6937339 0.02032681 14.90956289 +Pt 1.47374507 2.4701423 14.92153821 +Pt 4.24474153 2.43796131 14.86541278 +Pt 7.14586394 2.44315614 15.06150859 +Pt 2.85133978 4.93140493 14.90029278 +Pt 5.68537671 4.93629538 15.27753094 +Pt 8.57852264 4.94445995 14.83483802 +O 7.48787351 4.99900595 17.67722622 +C 6.76356066 2.81011872 17.14528501 +C 6.63389226 4.23339408 16.98706754 +H 5.83590034 2.26440505 17.30808164 +H 7.57929071 2.48948205 17.79312359 +H 7.40073293 5.93257025 17.39877257 +O 4.66359163 5.93529836 17.93548416 +C 4.72294299 4.93952183 17.26345037 +H 4.11054139 4.03370249 17.38793431 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1291, +label = "CC=C[Pt] + CC(=O)[Pt] <=> CC=CC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80866e-12,'m^2/(molecule*s)'), n=0.912819, Ea=(172.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00977, dn = +|- 0.00125293, dEa = +|- 0.00789092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01495626 1.58903867 12.61924144 +Pt 2.84803766 1.61498116 12.58228433 +Pt 5.68940257 1.60915383 12.59334355 +Pt 1.42273212 4.07956917 12.55339634 +Pt 4.280082 4.0730488 12.60193305 +Pt 7.07182539 4.06997326 12.63806246 +Pt 2.86920247 6.53286763 12.62236241 +Pt 5.67641979 6.50985703 12.61915619 +Pt 8.49257622 6.54151683 12.64225628 +Pt 0.10869269 -0.09669669 15.12199783 +Pt 2.94675517 -0.03050439 14.95019389 +Pt 5.75585808 -0.04676845 14.94535259 +Pt 1.44656038 2.4420684 14.86891745 +Pt 4.30399889 2.40278866 14.88519058 +Pt 7.13603768 2.37754442 14.93401868 +Pt 2.84140288 4.85318453 14.87444094 +Pt 5.68247446 4.82599033 15.06706028 +Pt 8.55159301 4.84200776 14.91188087 +C 3.49084282 4.18028784 18.10399947 +C 4.94365434 4.4769116 18.06124413 +C 5.69090388 5.1892869 17.14841672 +H 2.92391653 4.69921743 17.32403322 +H 3.32500338 3.10357076 17.96299322 +H 3.08110139 4.42716995 19.09069488 +H 5.49787888 4.10391748 18.92682527 +H 6.74193783 5.27449689 17.41957114 +O 6.44500588 7.57337783 17.00172707 +C 4.34718278 7.49831974 18.14489407 +C 5.2625979 7.05237687 17.01043952 +H 3.38822432 6.98629095 18.11174559 +H 4.8428335 7.30974646 19.10172594 +H 4.17621102 8.57244902 18.03892529 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1292, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84117e-10,'m^2/(molecule*s)'), n=1.09486, Ea=(167.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02561, dn = +|- 0.00325841, dEa = +|- 0.0205214 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0091484 1.61479691 12.60216622 +Pt 2.82156238 1.6214807 12.60555593 +Pt 5.6528269 1.63192147 12.5905926 +Pt 1.39919928 4.08365707 12.5615667 +Pt 4.25707909 4.09653156 12.62638674 +Pt 7.04042703 4.09858518 12.64322462 +Pt 2.83065647 6.54344949 12.60087915 +Pt 5.66326859 6.52251585 12.65367991 +Pt 8.47506497 6.5467516 12.61769486 +Pt 0.00490188 0.02876955 14.98415902 +Pt 2.90066491 0.04273262 15.05183122 +Pt 5.67449903 0.002861 14.93045307 +Pt 1.40427202 2.48498101 14.90399789 +Pt 4.23885723 2.45086513 14.90837945 +Pt 7.07567139 2.44479702 14.90046671 +Pt 2.78067247 4.88709517 14.8946118 +Pt 5.63157041 4.9103027 15.17506481 +Pt 8.51023646 4.90556053 14.91000953 +O 4.03776729 4.68546229 19.20002069 +C 5.86626756 4.56623701 17.65344858 +C 5.18354801 4.98859343 18.91339729 +H 6.94852482 4.65179681 17.68416818 +H 5.49744937 3.59141832 17.33614351 +H 5.8041113 5.60133189 19.59458805 +O 6.80408921 7.69334944 17.92359276 +C 5.21130325 6.32150184 16.66163385 +C 6.38198295 7.19663963 16.91186911 +H 4.35967741 6.41294971 17.33279486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1293, +label = "NN[Pt] + [Pt]C#N <=> NN=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.838e-14,'m^2/(molecule*s)'), n=1.8256, Ea=(70.1567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02504, dn = +|- 0.00318662, dEa = +|- 0.0200692 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02116833 1.60167806 12.63316879 +Pt 2.82386516 1.60800073 12.57715683 +Pt 5.6778662 1.62355107 12.6515492 +Pt 1.40073137 4.0644384 12.58125828 +Pt 4.23075082 4.06104533 12.59298361 +Pt 7.06311301 4.03322908 12.63826583 +Pt 2.83091885 6.51935727 12.61884084 +Pt 5.6291225 6.52200323 12.60547326 +Pt 8.47392655 6.51357682 12.56852677 +Pt -0.02087987 -0.10296661 15.04319173 +Pt 2.80317227 -0.05553615 14.91165472 +Pt 5.58327887 -0.09453941 14.90556594 +Pt 1.39883926 2.39893659 14.88838819 +Pt 4.16484033 2.39740697 14.92357039 +Pt 6.97353967 2.40806796 15.05160093 +Pt 2.77517773 4.82678044 14.91727329 +Pt 5.61291895 4.86244662 14.91514404 +Pt 8.46419058 4.87168236 14.91016756 +N 6.45755748 2.75287648 17.88559623 +N 7.19386633 2.20374994 16.98171302 +H 6.53675595 2.43404144 18.84746487 +H 5.81689253 3.51491797 17.65651476 +H 7.86140262 1.0094619 17.23969348 +N 8.81842334 -0.93705773 17.98310225 +C 8.44723761 -0.14492156 17.18003241 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1294, +label = "C=C(C)[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13013e-12,'m^2/(molecule*s)'), n=0.597792, Ea=(116.965,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199858, dEa = +|- 0.012587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03022116 1.63784209 12.68885543 +Pt 2.83005015 1.64499039 12.57232073 +Pt 5.6910178 1.67073797 12.66574505 +Pt 1.40684797 4.09649807 12.57228093 +Pt 4.23836684 4.09819298 12.5760997 +Pt 7.0760907 4.06130189 12.6352104 +Pt 2.83848556 6.56436776 12.61822575 +Pt 5.63379004 6.57266061 12.61919146 +Pt 8.48536502 6.55167607 12.57044816 +Pt -0.00394362 0.00625657 15.09888088 +Pt 2.8397658 0.03659395 14.91072757 +Pt 5.62239876 0.01042332 14.89183162 +Pt 1.43874146 2.48486897 14.87784648 +Pt 4.19931817 2.48847817 14.90572724 +Pt 7.03142634 2.51761837 15.26183779 +Pt 2.80616036 4.92037768 14.8956804 +Pt 5.63492336 4.94279775 14.86860237 +Pt 8.4923056 4.97412182 14.88920914 +C 5.72538454 1.91822255 18.10374291 +C 7.77474153 3.30961604 17.25157553 +C 6.92948127 2.18480819 17.26509382 +H 6.01578523 1.80660885 19.15324984 +H 5.17779351 1.0353388 17.77435458 +H 5.05961225 2.78805112 18.02213806 +H 7.36695829 4.27254173 17.5568937 +H 8.85295029 3.20702218 17.31939612 +O 1.60295093 -0.97145463 18.42429344 +C -0.13253989 -0.02600359 17.11843482 +C 1.19019254 0.0034294 17.80500591 +H -0.80505282 -0.79091069 17.51837854 +H -0.73560891 1.03594296 17.33958441 +H 1.79219228 0.92714104 17.71288483 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1295, +label = "CCC(=O)[Pt] + vacantX <=> C=C=O + C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.08401e-15,'m^2/(molecule*s)'), n=2.08264, Ea=(265.601,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14588, dn = +|- 0.0175439, dEa = +|- 0.110491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {4,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *3 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00696058 1.64928245 12.73034282 +Pt 2.8834267 1.6748758 12.65684319 +Pt 5.6743305 1.65874889 12.6286866 +Pt 1.42970612 4.0814482 12.57580237 +Pt 4.27331918 4.08303322 12.58377817 +Pt 7.11690208 4.07791889 12.57169285 +Pt 2.87008933 6.57742544 12.5975422 +Pt 5.6776026 6.61324081 12.58273649 +Pt 8.51694849 6.55633633 12.58704647 +Pt 0.08083008 -0.01568789 15.1577298 +Pt 2.9049344 0.04833928 14.93681314 +Pt 5.71661589 0.02092953 14.90996745 +Pt 1.49106775 2.47001203 14.9701147 +Pt 4.31456383 2.54500336 15.1662353 +Pt 7.17239738 2.43445136 15.03674947 +Pt 2.84595138 4.93069296 14.8231942 +Pt 5.76119425 4.97646486 14.7625766 +Pt 8.56105808 4.93758975 14.89767155 +O 6.35166789 2.79300604 17.0676594 +C 4.37208333 3.66067524 18.01406487 +C 4.44596544 6.01302008 17.3995404 +C 5.10130685 3.03658928 16.97174391 +H 4.87097588 3.73625115 18.97495024 +H 3.29345307 3.60702043 18.00405713 +H 5.44638067 5.72711961 17.12236035 +H 3.55863931 5.59268624 16.95998921 +H 4.32518065 6.66546307 18.25914483 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1296, +label = "[Pt]=CCC=[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4772e-08,'m^2/(molecule*s)'), n=0.553251, Ea=(115.133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01364, dn = +|- 0.00174583, dEa = +|- 0.0109952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00447289 1.62952091 12.63499042 +Pt 2.84580294 1.60557937 12.61643016 +Pt 5.68903837 1.63952049 12.64556554 +Pt 1.40296683 4.09470014 12.60162895 +Pt 4.2693301 4.09553592 12.60358525 +Pt 7.0772341 4.10748499 12.58277464 +Pt 2.84094412 6.55624022 12.62547386 +Pt 5.65274743 6.57940497 12.65980486 +Pt 8.5140905 6.57777892 12.64217341 +Pt -0.05668323 -0.01635763 15.17046908 +Pt 2.83886757 0.05126888 15.14244264 +Pt 5.70769883 -0.00296521 15.08910937 +Pt 1.47975951 2.41541525 14.9017953 +Pt 4.24775168 2.41952348 14.92184808 +Pt 7.14630208 2.51290004 14.96382129 +Pt 2.84256835 4.83219063 14.86927061 +Pt 5.56344625 4.8801484 14.92192869 +Pt 8.60652301 4.89209781 14.9186111 +C 6.91350123 1.27320931 17.61240088 +C 7.51339769 2.47441231 16.92298821 +C 7.0015748 0.05553793 16.68354706 +H 7.42749873 1.06005783 18.56138792 +H 5.85233837 1.43676162 17.84393609 +H 8.54651833 2.68344196 17.21808822 +H 6.99939137 -0.88105836 17.24900768 +N 7.07804434 5.52232129 16.13566888 +C 7.06035118 5.09872799 17.46039423 +H 7.95747063 5.35141961 18.03308422 +H 6.12710686 5.30093371 17.99277993 +H 7.09058094 3.81285166 17.38013023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1297, +label = "C=C=C[Pt] + C=[Pt] <=> C#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.63047e-14,'m^2/(molecule*s)'), n=1.48207, Ea=(49.3784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01274, dn = +|- 0.00163098, dEa = +|- 0.0102718 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03161599 1.64559287 12.62033335 +Pt 2.90868597 1.62887734 12.64400785 +Pt 5.69464118 1.65533905 12.65460874 +Pt 1.44201322 4.09684503 12.65385856 +Pt 4.32417957 4.06565341 12.65584547 +Pt 7.13684536 4.06960197 12.63066303 +Pt 2.88735533 6.5298343 12.56568169 +Pt 5.71866312 6.53531459 12.58761459 +Pt 8.54028382 6.53079755 12.60057744 +Pt 0.09865448 -0.02158397 14.90000358 +Pt 2.94998434 0.0145313 14.99646268 +Pt 5.81201725 -0.03724817 14.8614809 +Pt 1.54676159 2.40018981 14.91422993 +Pt 4.34048121 2.43284468 15.18473491 +Pt 7.23734942 2.38454545 15.05190307 +Pt 2.9752707 4.90366616 14.91468167 +Pt 5.77091955 4.90735918 14.97947965 +Pt 8.71007479 4.83031792 15.03891427 +C 4.07276073 2.41946535 17.36773801 +C 5.43656108 2.37717036 17.13574997 +C 6.72860187 2.34855524 17.01640035 +H 3.55869879 1.50953555 17.66569763 +H 3.60406584 3.34810797 17.68190878 +H 7.47600953 2.31126767 17.80144589 +C 7.16105195 5.75787687 16.18867739 +H 6.86879926 5.86654421 17.23860744 +H 8.36593667 5.15437961 16.62954109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1298, +label = "CC(C)=[Pt] + N#[Pt] <=> N=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58885e-07,'m^2/(molecule*s)'), n=0.746424, Ea=(156.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04237, dn = +|- 0.00534632, dEa = +|- 0.033671 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,T} +12 *6 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06194428 1.64318599 12.64997332 +Pt 2.7886564 1.61372876 12.59475562 +Pt 5.66619033 1.62165084 12.68364724 +Pt 1.40701891 4.06858215 12.56859422 +Pt 4.24895144 4.09903407 12.59279783 +Pt 7.03786038 4.06522876 12.62354336 +Pt 2.78897395 6.55530391 12.62960799 +Pt 5.6219431 6.52839366 12.65580548 +Pt 8.47167665 6.58511052 12.57244984 +Pt -0.08436012 0.02461507 14.95836229 +Pt 2.695496 0.05499516 15.0511086 +Pt 5.63839685 0.02202268 15.20316827 +Pt 1.36122179 2.4564342 14.90553504 +Pt 4.17031352 2.46193851 14.85975693 +Pt 7.01520869 2.50168267 15.24832478 +Pt 2.84220283 4.90538013 14.89772911 +Pt 5.64593852 4.87528224 15.11246086 +Pt 8.53470292 4.93028598 14.76020338 +C 5.33688834 3.31087556 17.75969501 +C 7.57298868 4.35762518 17.5986049 +C 6.50095401 3.73534733 16.87204553 +H 5.03006475 4.15109848 18.39317266 +H 5.67372646 2.49773329 18.4130627 +H 4.45633456 2.95793764 17.21641501 +H 8.59334114 4.05962186 17.36857365 +H 7.39015562 4.51061455 18.66450975 +H 7.93963677 5.70755992 17.02993444 +N 8.30340305 6.42606357 16.11617546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1299, +label = "CC(=O)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.13845e-10,'m^2/(molecule*s)'), n=0.46748, Ea=(159.065,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01867, dn = +|- 0.00238302, dEa = +|- 0.0150082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00163243 1.64207378 12.6135744 +Pt 2.82843572 1.64458658 12.60347507 +Pt 5.6594028 1.64235121 12.61298401 +Pt 1.42867247 4.10132843 12.6299455 +Pt 4.22978364 4.10237778 12.62554588 +Pt 7.07747802 4.1064395 12.57165388 +Pt 2.82894778 6.54174252 12.61681854 +Pt 5.64925867 6.56508935 12.63193503 +Pt 8.50489547 6.56505356 12.63454719 +Pt 0.02342981 0.00572094 15.01344038 +Pt 2.8263972 0.00470965 14.94234876 +Pt 5.62821898 0.00922893 15.01910707 +Pt 1.40925993 2.45289234 14.94074861 +Pt 4.24365672 2.45533085 14.92930478 +Pt 7.07889958 2.51132503 14.92751676 +Pt 2.82581871 4.83639018 15.0889589 +Pt 5.68346356 4.8970324 14.92687324 +Pt 8.46490595 4.89762341 14.93245009 +O 8.33259899 2.10100378 18.46594316 +C 5.86547867 2.39651962 18.42175667 +C 7.23110471 1.89569652 18.12135842 +H 5.65483039 2.15426868 19.469272 +H 5.87026536 3.48252631 18.2863949 +H 5.12031338 1.94892296 17.7682914 +O 7.12575398 -2.13314157 18.0252211 +C 7.07100827 -0.24729821 16.42850771 +C 7.08968479 -1.62837784 16.93409253 +H 7.09499911 0.59939657 17.26903616 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1300, +label = "C=CC=[Pt] + [Pt]C=N <=> C=CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.38103e-12,'m^2/(molecule*s)'), n=1.53849, Ea=(261.099,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02161, dn = +|- 0.00275499, dEa = +|- 0.0173509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01655726 1.64465403 12.64323528 +Pt 2.81158162 1.63523444 12.59589886 +Pt 5.67737975 1.64751175 12.64368777 +Pt 1.40235381 4.07582624 12.6133595 +Pt 4.23302004 4.08834007 12.59348145 +Pt 7.06727866 4.05701102 12.65137031 +Pt 2.81752302 6.53840324 12.58770694 +Pt 5.65472913 6.53537472 12.5806319 +Pt 8.48529397 6.53957787 12.58032219 +Pt -0.00449864 -0.02069425 14.90247048 +Pt 2.81098665 0.00037292 14.92436687 +Pt 5.61778641 -0.02351503 14.92254293 +Pt 1.4306723 2.45897299 15.01060107 +Pt 4.17878924 2.45708151 14.90495133 +Pt 7.02661399 2.48640805 15.08568896 +Pt 2.80952511 4.91736771 14.92507851 +Pt 5.61921025 4.9436289 14.92258177 +Pt 8.48908048 4.94794995 14.92803529 +C 6.30209327 2.35450661 18.09847462 +C 6.79230988 2.3506594 19.36389187 +C 7.07836141 2.36973339 16.92053945 +H 5.22165456 2.36296736 17.93217593 +H 6.11868261 2.35427594 20.21104341 +H 7.85526934 2.35316887 19.56639809 +H 8.61693766 2.42846325 17.25601353 +N 2.00419463 3.19596451 18.05713386 +C 1.29158734 2.29235751 17.50725984 +H 1.54027255 1.23491378 17.62254009 +H 1.67147803 4.15488104 17.92875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1301, +label = "CC(C)=[Pt] + CC=[Pt] <=> CC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22334e-11,'m^2/(molecule*s)'), n=0.435559, Ea=(140.077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01316, dn = +|- 0.00168402, dEa = +|- 0.0106059 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {10,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04060648 1.63580172 12.64649436 +Pt 2.79043522 1.61205553 12.54404923 +Pt 5.67183419 1.61778939 12.61863989 +Pt 1.42398152 4.08338835 12.57695888 +Pt 4.25250731 4.1121152 12.59940704 +Pt 7.06164214 4.09279049 12.61303204 +Pt 2.79874519 6.55612953 12.66302676 +Pt 5.64633579 6.49919845 12.64909212 +Pt 8.50909705 6.56853432 12.62124991 +Pt 0.02604377 -0.01528441 14.95080574 +Pt 2.81155125 -0.00443305 14.92143996 +Pt 5.68634276 0.03969786 15.20785617 +Pt 1.41094639 2.44788246 14.91034292 +Pt 4.16218875 2.42553734 14.76709271 +Pt 7.09660237 2.5009133 15.0257203 +Pt 2.8505127 4.90502306 14.93359334 +Pt 5.7034379 4.87102204 15.19388384 +Pt 8.55343864 4.94951861 14.84199524 +C 7.48812325 3.97694898 17.67703147 +C 5.31103148 2.88314246 17.46697692 +C 6.38174542 3.53788039 16.72854264 +H 7.09936764 4.70310673 18.39971014 +H 8.33932612 4.42364265 17.1620283 +H 7.86286499 3.10699362 18.23191281 +H 5.30239523 3.03160706 18.55214303 +H 4.30497128 2.82414013 17.04337195 +H 5.55944218 1.57308679 17.34316111 +C 4.82320931 -0.3360458 18.1748646 +C 5.77489342 0.30338182 17.19644628 +H 4.89215226 0.16887546 19.14698138 +H 3.78694409 -0.30991149 17.8371483 +H 5.11309066 -1.37824769 18.33148593 +H 6.81490077 0.30185175 17.54109653 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1302, +label = "O=C(O)O[Pt] + [Pt] <=> O=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79126e-11,'m^2/(molecule*s)'), n=0.947951, Ea=(238.319,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0119, dn = +|- 0.00152468, dEa = +|- 0.00960242 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {6,S} {8,S} +4 O u0 p2 c0 {6,S} {7,S} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01326929 1.64931663 12.58782348 +Pt 2.85048773 1.65809282 12.65051372 +Pt 5.64597818 1.6567194 12.60509077 +Pt 1.39343866 4.09553 12.58341969 +Pt 4.23010119 4.10641338 12.5910494 +Pt 7.05737547 4.10127338 12.60698714 +Pt 2.81877625 6.56397966 12.58293055 +Pt 5.6598213 6.52287929 12.65241135 +Pt 8.48132107 6.55289995 12.5911375 +Pt -0.04195751 0.03958827 14.93905382 +Pt 2.78919573 0.04329251 14.94482721 +Pt 5.60601676 0.04661249 14.91122831 +Pt 1.37483524 2.49270476 14.93762624 +Pt 4.13534896 2.49836929 14.97671969 +Pt 7.13954105 2.43013727 14.90875832 +Pt 2.7187006 4.98627024 14.87800939 +Pt 5.5867377 5.00894956 14.98506312 +Pt 8.439525 4.95330619 14.91316212 +O 5.41884004 1.92457907 18.02422887 +O 4.89468732 3.72306309 16.47728721 +O 6.48262815 3.94936881 18.32531652 +C 6.04978886 3.07565467 17.59176877 +H 5.25761394 2.04106093 18.97617897 +H 6.81265107 2.69817779 16.69004544 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1303, +label = "NC=[Pt] + O[Pt] <=> NC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24656e-19,'m^2/(molecule*s)'), n=2.53217, Ea=(28.8103,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01086, dn = +|- 0.00139119, dEa = +|- 0.00876169 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01035112 1.63782327 12.65683879 +Pt 2.84320441 1.64014664 12.58432958 +Pt 5.68966732 1.65365499 12.63328506 +Pt 1.42116115 4.08995263 12.58315119 +Pt 4.2567181 4.09245432 12.59466084 +Pt 7.08918088 4.07442287 12.62509737 +Pt 2.84411163 6.54792619 12.60964268 +Pt 5.65190332 6.55925791 12.61492456 +Pt 8.49663822 6.54187639 12.57257102 +Pt 0.04725031 -0.00431848 14.98630671 +Pt 2.87422318 0.01570981 14.91626229 +Pt 5.65484666 0.00519718 14.89761642 +Pt 1.46540878 2.48167257 14.90427535 +Pt 4.25217861 2.46821929 14.92548637 +Pt 7.07999637 2.51249953 15.12435891 +Pt 2.84688276 4.90393319 14.91264209 +Pt 5.68621314 4.91894241 14.91542803 +Pt 8.52861205 4.93946563 14.9173882 +N 6.78070117 3.32963142 17.88387105 +C 7.20122292 2.40297412 17.05914024 +H 6.88610918 3.20905028 18.8848173 +H 6.35459874 4.20205929 17.56461461 +H 7.83657893 1.08983982 17.31322395 +O -0.12116859 0.08863175 17.18829371 +H -0.76370073 -0.60594833 17.40898551 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1304, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17792e-13,'m^2/(molecule*s)'), n=1.1338, Ea=(138.631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00535, dn = +|- 0.000687943, dEa = +|- 0.00433265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00637453 1.6360932 12.63798556 +Pt 2.84230184 1.63379817 12.58282573 +Pt 5.68874198 1.63181193 12.63905133 +Pt 1.42200638 4.08623761 12.57721188 +Pt 4.2674315 4.09291441 12.57283448 +Pt 7.10713158 4.06832223 12.61563405 +Pt 2.82918408 6.54918357 12.60438039 +Pt 5.66946738 6.56671824 12.60961403 +Pt 8.53506658 6.55917844 12.63921912 +Pt 0.08457827 -0.04685816 14.93512326 +Pt 2.90972057 0.01015566 14.9464859 +Pt 5.75364718 0.05597291 15.1553084 +Pt 1.45848019 2.46077092 14.89303547 +Pt 4.24725793 2.46432597 14.88223898 +Pt 7.06941225 2.50608036 15.0762257 +Pt 2.85401483 4.87748055 14.86973773 +Pt 5.71653702 4.92289617 14.88036117 +Pt 8.55587486 4.94376075 14.93071035 +C 5.66703589 3.00474737 17.85206106 +C 8.1114082 2.56867617 17.69676605 +C 6.86049053 2.33852623 17.20025232 +H 5.70070801 2.86746818 18.9387547 +H 4.71555009 2.61030418 17.48692023 +H 5.66633298 4.08031124 17.64191933 +H 8.28055466 3.30546957 18.48299126 +H 8.97426792 1.9905361 17.38720196 +O 7.87933417 -0.18314063 16.99559075 +C 5.81915267 -0.12537013 18.20463473 +C 6.68121803 0.26770262 17.01441485 +H 4.85187718 0.37037186 18.18973997 +H 5.6584988 -1.20627406 18.14505173 +H 6.34964683 0.10336806 19.13290693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1305, +label = "OC=[Pt] + ON=[Pt] <=> ON[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65177e-15,'m^2/(molecule*s)'), n=2.29333, Ea=(99.7173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03826, dn = +|- 0.00483748, dEa = +|- 0.0304663 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00709493 1.66671872 12.69257162 +Pt 2.80916793 1.64387383 12.59694574 +Pt 5.68683068 1.63497513 12.62366356 +Pt 1.38092608 4.07448441 12.65965083 +Pt 4.21176524 4.08142196 12.56318583 +Pt 7.06915176 4.07783021 12.61979127 +Pt 2.81553205 6.54051197 12.58485484 +Pt 5.64302438 6.55853708 12.56696302 +Pt 8.49494077 6.50370395 12.61558346 +Pt -0.09250358 -0.01624701 14.92357306 +Pt 2.82034724 -0.04695271 14.86866327 +Pt 5.61572218 -0.00327075 14.9472294 +Pt 1.40958486 2.33971766 15.0340741 +Pt 4.25383416 2.44510378 14.87617046 +Pt 7.00933369 2.50696337 15.1690796 +Pt 2.75603511 4.9222496 14.9104649 +Pt 5.53037233 4.94627678 14.82688965 +Pt 8.3787884 4.89271974 15.11736689 +O 8.12655747 3.56756161 17.78575632 +C 7.4410182 3.89173699 16.72855495 +H 6.50652797 4.39566921 17.02219093 +H 9.11266655 3.09838691 17.50062288 +O 2.11998363 1.36437676 17.62186427 +N 1.65427621 2.46861522 16.93356424 +H 1.92584352 1.54603585 18.56255408 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1306, +label = "CC(O)[Pt] + C=[Pt] <=> CC(O)=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46172e-10,'m^2/(molecule*s)'), n=0.320511, Ea=(89.9519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00546, dn = +|- 0.000701403, dEa = +|- 0.00441742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01282069 1.65533751 12.67912786 +Pt 2.81649 1.64650411 12.63937815 +Pt 5.69791091 1.64128213 12.62857779 +Pt 1.42223947 4.06555305 12.6252907 +Pt 4.25672303 4.07889738 12.59173266 +Pt 7.08934856 4.06314234 12.63266923 +Pt 2.84068497 6.53520848 12.57811891 +Pt 5.67163766 6.53658985 12.58192022 +Pt 8.50054188 6.53803314 12.57245646 +Pt -0.00032729 -0.03246133 14.9012983 +Pt 2.85981796 -0.04146044 14.91177816 +Pt 5.67032091 -0.02327989 14.90706777 +Pt 1.43227782 2.41048256 15.11150226 +Pt 4.28475715 2.43424704 14.91620223 +Pt 7.06255022 2.44694158 15.17992108 +Pt 2.84929494 4.90637765 14.90414184 +Pt 5.66538767 4.9041798 14.90694301 +Pt 8.5077198 4.9182427 14.91148753 +O 6.80677727 3.77615063 17.80106368 +C 6.51976032 1.44370083 18.06274659 +C 7.17508203 2.55332929 17.26918684 +H 5.43732459 1.46579993 17.91670792 +H 6.72975458 1.59323798 19.1277529 +H 6.89855662 0.47113394 17.75011439 +H 8.33207214 2.43309731 17.32936959 +H 7.17389117 4.49174919 17.24411219 +C 1.4787608 2.42117777 17.02773459 +H 1.64728383 1.50327328 17.59120584 +H 1.58698303 3.35485828 17.58021272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1307, +label = "CCC[Pt] + N[Pt] <=> CCC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.35761e-14,'m^2/(molecule*s)'), n=1.74396, Ea=(91.6604,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02542, dn = +|- 0.00323433, dEa = +|- 0.0203698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00984978 1.61246729 12.62711471 +Pt 2.8358434 1.63660225 12.58243171 +Pt 5.67005227 1.64097685 12.58727231 +Pt 1.41451195 4.08634784 12.56964563 +Pt 4.26534882 4.0946417 12.61682866 +Pt 7.06078338 4.11248992 12.63442223 +Pt 2.84574732 6.54838849 12.61096927 +Pt 5.65189767 6.52141098 12.6754787 +Pt 8.4982181 6.54307204 12.57864772 +Pt 0.01420177 0.0688082 15.01327663 +Pt 2.8760642 0.0209234 14.90363367 +Pt 5.66315201 0.01735758 14.90876093 +Pt 1.46142834 2.49630918 14.91831214 +Pt 4.26006661 2.45135184 14.91384791 +Pt 7.1003298 2.47933353 14.89325809 +Pt 2.84074107 4.90501866 14.88197355 +Pt 5.73280701 4.87786117 15.14258201 +Pt 8.5491046 4.92461487 14.91586743 +C 6.71531345 4.78252022 18.10003393 +C 7.13024654 3.34904408 18.47274627 +C 5.52978102 4.85328919 17.16577662 +H 6.42651609 5.30550867 19.02624269 +H 7.57004416 5.33169104 17.69252292 +H 6.30093388 2.81062033 18.94022604 +H 7.97274325 3.35928715 19.17053052 +H 7.43151276 2.79594358 17.577551 +H 4.72825233 4.17003766 17.47612431 +H 4.95550368 6.06492588 17.19620465 +N 0.08470731 -0.12877665 17.07672204 +H -0.83959858 -0.15870216 17.50784842 +H 0.62573603 0.61298842 17.52218794 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1308, +label = "O=CC[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.44632e-14,'m^2/(molecule*s)'), n=1.70782, Ea=(26.1309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05011, dn = +|- 0.00629998, dEa = +|- 0.0396771 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.012247 1.61096736 12.63009299 +Pt 2.84677729 1.63836867 12.58027813 +Pt 5.67883892 1.63206728 12.5933539 +Pt 1.42250309 4.08264245 12.57064934 +Pt 4.27653848 4.08952263 12.61730085 +Pt 7.06654873 4.09618148 12.63435975 +Pt 2.87540168 6.55021344 12.64460804 +Pt 5.67250953 6.53687489 12.62445929 +Pt 8.51723743 6.53333275 12.57931572 +Pt 0.01629801 -3.155e-05 15.09364424 +Pt 2.89127643 0.00939973 14.8794796 +Pt 5.66595814 -0.00137628 14.91320807 +Pt 1.45156318 2.46396823 14.91340896 +Pt 4.27295681 2.43848375 14.91909741 +Pt 7.09837131 2.4582684 14.92329178 +Pt 2.82045531 4.86072284 14.88841451 +Pt 5.68970435 4.89768023 15.07065868 +Pt 8.52624779 4.89534204 14.91650478 +O 3.38731752 6.39636084 17.95760372 +C 5.43896514 5.36779073 17.09302109 +C 4.3112578 6.32432494 17.2050558 +H 6.36926348 5.84506467 17.40906339 +H 5.2200146 4.47288897 17.67804286 +H 4.67137786 7.68300542 16.65359744 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1309, +label = "C=CC=[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18962e-19,'m^2/(molecule*s)'), n=2.78918, Ea=(133.301,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03727, dn = +|- 0.00471497, dEa = +|- 0.0296947 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 *4 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03100617 1.62134478 12.6562552 +Pt 2.82036063 1.62724489 12.58586257 +Pt 5.66948764 1.6161027 12.64779964 +Pt 1.3969246 4.06977555 12.58122432 +Pt 4.25335022 4.0703078 12.57919698 +Pt 7.06960592 4.06848639 12.61355657 +Pt 2.82650729 6.53377522 12.61837845 +Pt 5.63459935 6.55828141 12.63561477 +Pt 8.51005297 6.55937934 12.63767216 +Pt -0.02812829 -0.06471729 15.11496211 +Pt 2.81828155 -0.01365536 14.94764322 +Pt 5.67773083 -0.06268137 15.1066035 +Pt 1.40113311 2.4056324 14.91311152 +Pt 4.22159538 2.41031076 14.90457621 +Pt 7.05951948 2.56784271 15.04776787 +Pt 2.82260442 4.79461022 14.8652939 +Pt 5.63579227 4.92124609 14.92289384 +Pt 8.48830886 4.91700723 14.90887828 +C 7.8475826 3.05928519 17.96477586 +C 7.44159604 3.65260774 19.1072024 +C 6.90830992 2.44844575 17.04440625 +H 8.89940402 3.05840343 17.69162091 +H 8.13889826 4.14842149 19.77148219 +H 6.39306805 3.67954954 19.3839066 +H 5.88059142 2.39855743 17.41302717 +N 6.90951108 -0.92178345 17.70442566 +C 7.01556898 -0.10526733 16.61711512 +H 7.60489995 -0.84621845 18.43684015 +H 6.49555098 -1.83811058 17.57714557 +H 7.17417454 1.0766758 17.04708645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1310, +label = "CN=N[Pt] + O=C=C[Pt] <=> CN=NC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.11057e-10,'m^2/(molecule*s)'), n=0.105034, Ea=(112.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01697, dn = +|- 0.00216822, dEa = +|- 0.0136554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 *1 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0152577 1.62560683 12.56424829 +Pt 2.8394095 1.64535646 12.61214197 +Pt 5.66154946 1.63670387 12.60479807 +Pt 1.40836867 4.0975098 12.59381514 +Pt 4.24610578 4.09214408 12.64031818 +Pt 7.07175766 4.11409415 12.61417196 +Pt 2.80361983 6.5595714 12.63137905 +Pt 5.65556348 6.50375078 12.64028354 +Pt 8.51341293 6.56281718 12.64118574 +Pt -0.00623217 0.01707608 14.92382464 +Pt 2.78934231 -0.00335784 14.91952787 +Pt 5.66430849 0.06607859 15.1729279 +Pt 1.37853113 2.47530884 14.91980834 +Pt 4.15731318 2.44703456 14.94551457 +Pt 7.12912821 2.46607476 14.84570009 +Pt 2.79530416 4.9507657 14.92434722 +Pt 5.66106222 4.90485682 15.12377455 +Pt 8.50554327 4.9411816 14.93630402 +N 5.73286355 4.6184505 18.16963433 +N 5.58072481 4.15300003 17.07725168 +C 6.10364529 6.02304624 18.44490786 +H 5.81006237 6.66385931 17.60916896 +H 5.61838986 6.31603579 19.37351825 +H 7.18913339 6.04529623 18.57723485 +O 6.24728865 0.698165 17.95573724 +C 4.6749891 2.1660875 16.8079044 +C 5.63895114 1.06543057 16.97521286 +H 4.00103486 2.36977508 17.64153445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1311, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46822e-10,'m^2/(molecule*s)'), n=1.49628, Ea=(97.4852,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02783, dn = +|- 0.00353642, dEa = +|- 0.0222723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00493127 1.63155607 12.63117897 +Pt 2.84239543 1.61874648 12.60186805 +Pt 5.7059464 1.64255516 12.65250505 +Pt 1.43203923 4.0575874 12.61574172 +Pt 4.25370392 4.08318352 12.57801794 +Pt 7.09287176 4.04538961 12.65165585 +Pt 2.8650839 6.54021237 12.61588993 +Pt 5.68129131 6.53745787 12.60158085 +Pt 8.48896112 6.54211946 12.60208605 +Pt -0.0515991 -0.04838783 14.97966361 +Pt 2.94318383 -0.06372021 15.03362466 +Pt 5.67054675 -0.03863705 14.91454717 +Pt 1.43253811 2.52181038 14.98016424 +Pt 4.23297356 2.47214512 14.89124277 +Pt 7.01342947 2.49012172 15.15305774 +Pt 2.83837508 4.90038437 14.92833783 +Pt 5.6388643 4.9067794 14.89150864 +Pt 8.53211755 4.91710371 14.9150806 +O 7.87932852 1.99094101 17.79090865 +N 6.97630688 2.51194696 17.07291512 +H 8.68818369 1.52349629 17.19589262 +O 2.72502294 0.06035383 18.0472849 +C 2.29004927 0.31243295 16.97228514 +C 1.23912121 0.91949436 16.21224955 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1312, +label = "O=CC=[Pt] + OO[Pt] <=> O=CC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.98838e-13,'m^2/(molecule*s)'), n=1.82909, Ea=(68.7742,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04732, dn = +|- 0.00595634, dEa = +|- 0.0375129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00504854 1.63386666 12.62361621 +Pt 2.86322134 1.63711452 12.60391708 +Pt 5.67839966 1.62561816 12.60585893 +Pt 1.41892645 4.08865286 12.62049531 +Pt 4.26259161 4.08462566 12.60099516 +Pt 7.08837121 4.07838569 12.61377844 +Pt 2.84752956 6.53582098 12.59910956 +Pt 5.67065937 6.52547732 12.61977068 +Pt 8.50832197 6.50966119 12.63220029 +Pt 0.01893368 -0.00176269 14.94867685 +Pt 2.84430347 0.00974062 14.92834022 +Pt 5.69505392 -0.01922577 14.93419727 +Pt 1.44862095 2.42019319 14.91622308 +Pt 4.24364519 2.41812555 14.96618155 +Pt 7.0966812 2.39472104 15.01382383 +Pt 2.85952159 4.90263753 14.92038246 +Pt 5.65475119 4.95455157 14.9859415 +Pt 8.56234068 4.92206388 14.97570931 +O 4.22131256 3.78629281 18.02056803 +C 5.06049367 3.06081281 17.50232929 +C 5.91678613 3.4639445 16.33822989 +H 5.33527839 2.07872835 17.93546471 +H 6.99215061 3.97219286 16.89484637 +O 8.36854696 5.54295538 17.99270665 +O 8.24446496 4.43793172 17.0382049 +H 9.18204932 5.26513093 18.45471845 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1313, +label = "[Pt]#CCC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.63044e-15,'m^2/(molecule*s)'), n=1.43834, Ea=(16.6521,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04139, dn = +|- 0.00522516, dEa = +|- 0.0329079 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,T} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {9,T} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00898777 1.65017676 12.65448664 +Pt 2.86682753 1.66023615 12.59476863 +Pt 5.68268648 1.67566915 12.63736022 +Pt 1.41584741 4.10386435 12.60547066 +Pt 4.26282142 4.11524604 12.62411221 +Pt 7.10814637 4.10584173 12.70472587 +Pt 2.85228528 6.55566201 12.58506826 +Pt 5.65946311 6.54684644 12.65357887 +Pt 8.50501952 6.55180513 12.6107716 +Pt 0.04340802 -0.03181061 15.08779009 +Pt 2.83117458 0.0567668 14.89829605 +Pt 5.69271886 0.11867679 14.89407016 +Pt 1.46119953 2.44837436 14.86982219 +Pt 4.19959329 2.463807 15.03931099 +Pt 7.21004686 2.54153272 15.19421573 +Pt 2.87647962 4.8785388 14.92994216 +Pt 5.71772408 5.00941111 15.11854991 +Pt 8.54331894 5.00732875 15.09909508 +C 5.92193691 2.98669519 17.58128034 +C 5.48980546 3.37533474 16.18667182 +C 7.11958603 2.17951463 17.14180621 +H 5.17343814 2.44071092 18.16736559 +H 6.26151445 3.85323088 18.16640235 +C 5.1080183 -2.00120779 17.05967462 +C 6.32343146 -1.43378263 16.49937659 +C 7.06604289 -0.25042558 16.49911449 +H 5.22173353 -2.98559164 17.50949285 +H 4.48508813 -1.31959805 17.63959407 +H 7.20424028 0.82689417 17.28022675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1314, +label = "NN[Pt] + NC#[Pt] <=> NN=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.87051e-12,'m^2/(molecule*s)'), n=0.726069, Ea=(161.974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01337, dn = +|- 0.00171112, dEa = +|- 0.0107766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *3 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01734622 1.62883014 12.64316167 +Pt 2.80489639 1.63570114 12.60118549 +Pt 5.66481361 1.63505253 12.63724758 +Pt 1.41445943 4.05209472 12.65105373 +Pt 4.23555623 4.07807583 12.60013799 +Pt 7.06963865 4.06309947 12.63238366 +Pt 2.8548094 6.5342633 12.65503386 +Pt 5.64409452 6.53276957 12.59797377 +Pt 8.50723004 6.51723793 12.56112619 +Pt 0.00147493 -0.03144478 15.07661727 +Pt 2.89096383 -0.04942668 14.85799651 +Pt 5.64398458 -0.03138321 14.92521166 +Pt 1.37000061 2.42549649 15.09592091 +Pt 4.17230453 2.45007097 14.92216366 +Pt 6.96586029 2.5097162 15.03534587 +Pt 2.80082921 4.8838338 14.96494533 +Pt 5.61314282 4.92009836 14.92469443 +Pt 8.49134919 4.91371085 14.944605 +N 7.2819061 3.41325625 17.76969674 +N 7.11886963 2.31343897 17.05459323 +H 7.52628424 4.28761219 17.29537152 +H 7.63621099 3.27926981 18.71252491 +H 8.20523443 1.60035648 17.02899018 +N 1.60752338 0.68317101 17.58580275 +C 0.80176127 1.10093868 16.54799658 +H 1.802723 -0.30506589 17.68558109 +H 2.3402779 1.30931944 17.89881991 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1315, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21144e-13,'m^2/(molecule*s)'), n=1.58424, Ea=(269.488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08334, dn = +|- 0.0103136, dEa = +|- 0.0649545 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00159189 1.61976875 12.70245652 +Pt 2.86124825 1.65651509 12.62297527 +Pt 5.67653973 1.64724401 12.63110394 +Pt 1.42554659 4.08234372 12.58118969 +Pt 4.25784838 4.09063402 12.6004269 +Pt 7.10122336 4.0759199 12.59172806 +Pt 2.86111118 6.56016913 12.63582758 +Pt 5.66062359 6.56672503 12.63932777 +Pt 8.50697741 6.54611296 12.58071157 +Pt 0.03674899 0.00409007 15.22919507 +Pt 2.87659604 0.02640495 14.91735828 +Pt 5.67045515 -0.01278919 14.93032829 +Pt 1.46152073 2.48057831 14.94360998 +Pt 4.2490492 2.46174893 15.08550776 +Pt 7.14575944 2.45315717 15.06880839 +Pt 2.82026525 4.92445695 14.90040453 +Pt 5.72206055 4.94378938 14.89239322 +Pt 8.55486739 4.93442577 14.9106543 +C 5.74360872 3.57676209 17.58879163 +C 4.89521389 5.56355716 17.86336211 +C 5.6923128 3.36038043 16.17977242 +H 5.05504817 3.03009746 18.22861719 +H 6.71513463 3.79219698 18.02514436 +H 5.83699178 5.80691069 17.40169366 +H 4.08228254 5.09909569 17.33082944 +H 4.81909985 5.64699611 18.94307442 +O -1.17339731 0.20964717 17.89272266 +C -0.00418112 0.00692102 17.24113507 +H 0.78295282 0.57574325 17.73958205 +H -1.91322247 -0.09264993 17.32127733 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1316, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.78369e-12,'m^2/(molecule*s)'), n=1.23339, Ea=(173.85,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02705, dn = +|- 0.003439, dEa = +|- 0.0216587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0068066 1.64623297 12.60753359 +Pt 2.81902047 1.66139587 12.58985116 +Pt 5.6562633 1.62975312 12.61795054 +Pt 1.4229213 4.08073474 12.64096119 +Pt 4.23444067 4.11660663 12.58369404 +Pt 7.07637067 4.11402483 12.56865818 +Pt 2.83012535 6.58456594 12.69410566 +Pt 5.63280012 6.56547468 12.59797816 +Pt 8.52728335 6.55304667 12.59179072 +Pt 0.03327807 0.08252268 15.10381031 +Pt 2.85859433 0.01523367 14.82247343 +Pt 5.6444766 0.05736423 15.13822914 +Pt 1.40066982 2.53960783 14.9830547 +Pt 4.23607298 2.53003216 14.88392907 +Pt 7.04644978 2.52791258 14.87299576 +Pt 2.84712402 4.97781946 14.9497927 +Pt 5.65689271 4.94466848 14.90582802 +Pt 8.47449477 4.95218315 14.91401319 +C 6.49305441 -0.09627259 17.87096415 +C 7.5045506 0.83249902 18.17102176 +C 5.24214486 0.23944775 17.27723373 +H 6.6754584 -1.14709815 18.0919893 +H 8.1130839 0.62626494 19.04389453 +H 7.27533379 1.88116186 18.0073471 +H 4.43644933 -0.47112441 17.44360399 +H 4.9304726 1.27529548 17.39756904 +O 9.80872154 -0.39988489 17.68973324 +O 9.66590161 1.76143898 17.09210681 +C 9.11838437 0.60915501 17.02761821 +H 9.48208862 -1.25860586 17.36357327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1317, +label = "[Pt]CCC=[Pt] + CN=[Pt] <=> [Pt]CCC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15365e-09,'m^2/(molecule*s)'), n=0.645788, Ea=(155.146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01544, dn = +|- 0.00197363, dEa = +|- 0.0124299 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00503067 1.64107229 12.58386641 +Pt 2.83536589 1.6148126 12.63864747 +Pt 5.68095352 1.63652193 12.61764818 +Pt 1.42397113 4.07379042 12.58672394 +Pt 4.27394767 4.08519287 12.61492536 +Pt 7.05578138 4.07339786 12.67146506 +Pt 2.83701873 6.52199111 12.58796299 +Pt 5.67283426 6.51750311 12.66099038 +Pt 8.45364923 6.55070505 12.62562723 +Pt -0.0539861 -0.04586569 14.88754452 +Pt 2.87942974 -0.05405728 15.14789114 +Pt 5.65095499 -0.0375996 14.91040772 +Pt 1.45642137 2.49795756 14.94969482 +Pt 4.2705253 2.44146504 14.90861289 +Pt 7.03747971 2.44631398 15.09468125 +Pt 2.8410804 4.8812433 14.89769053 +Pt 5.6639862 4.87652405 15.1570914 +Pt 8.52771807 4.89479039 14.90354791 +C 6.74457255 5.90361075 17.80963925 +C 5.61332462 5.04673037 17.24182797 +C 6.98219913 7.22857535 17.13163222 +H 7.69569354 5.34959906 17.74287914 +H 6.56780321 6.0673246 18.88781769 +H 4.63593565 5.47611849 17.47452081 +H 5.6517758 4.02958456 17.63753521 +H 7.67917015 7.8844321 17.66397326 +N 8.63431684 1.535682 16.17480797 +C 8.95260187 1.31224722 17.50701078 +H 9.23140489 2.2091666 18.06744236 +H 8.25213034 0.66222007 18.03848074 +H 10.0246459 0.6346016 17.43144355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1318, +label = "CCC=[Pt] + C=[Pt] <=> C[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11257e-13,'m^2/(molecule*s)'), n=1.56527, Ea=(124.111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01818, dn = +|- 0.00232098, dEa = +|- 0.0146174 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02888034 1.65854795 12.65485856 +Pt 2.809345 1.58635689 12.63399441 +Pt 5.68425749 1.65474848 12.61873148 +Pt 1.43992672 4.07524041 12.56318351 +Pt 4.25761947 4.09975885 12.59189054 +Pt 7.07867218 4.08938662 12.61325758 +Pt 2.83563569 6.54960901 12.58900362 +Pt 5.66759524 6.53149879 12.66144899 +Pt 8.48682584 6.5720298 12.60405022 +Pt -0.002855 0.03582363 14.93259815 +Pt 2.84654553 0.01015962 15.16291337 +Pt 5.71168573 0.04480954 14.92088933 +Pt 1.42739441 2.48914761 14.93940187 +Pt 4.21512079 2.45133155 14.85869355 +Pt 7.10897038 2.53573015 15.16950927 +Pt 2.86032256 4.93590748 14.91678647 +Pt 5.66994207 4.89673545 15.01700783 +Pt 8.60159371 4.95083691 14.81488989 +C 7.23682952 4.49853698 17.59935317 +C 6.99392736 4.26271346 19.07846989 +C 6.33127246 3.79985513 16.65316945 +H 8.29712995 4.46647569 17.32628446 +H 7.08220077 5.7373356 17.38539085 +H 7.23825861 3.22351748 19.3234295 +H 5.94763625 4.43315745 19.34274192 +H 7.62538317 4.90770134 19.69352362 +H 5.48390606 3.34011029 17.16828963 +C 2.85782271 -0.22779835 17.10585648 +H 1.93348167 -0.01416035 17.64738155 +H 3.77864453 0.00432197 17.64340337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1319, +label = "C=C=C=[Pt] + N=[Pt] <=> N#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000216854,'m^2/(molecule*s)'), n=-0.348249, Ea=(251.092,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03457, dn = +|- 0.00437884, dEa = +|- 0.0275779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00671281 1.62745711 12.60249753 +Pt 2.83928842 1.61520952 12.60539516 +Pt 5.68521376 1.63856339 12.63463136 +Pt 1.40631423 4.07542397 12.6057854 +Pt 4.24427142 4.07879895 12.5893433 +Pt 7.07675799 4.05057123 12.63323979 +Pt 2.82767522 6.53686226 12.60666519 +Pt 5.67463867 6.5274422 12.60738912 +Pt 8.46140916 6.5463597 12.62164832 +Pt -0.07136106 -0.0937432 14.91739656 +Pt 2.83165784 -0.02008842 15.13698403 +Pt 5.60930576 -0.02375624 14.92925755 +Pt 1.44217223 2.53189679 14.9118156 +Pt 4.27016646 2.44718131 14.91285757 +Pt 7.08136922 2.42833109 15.13597601 +Pt 2.81819754 4.89208681 14.90449288 +Pt 5.66140105 4.85555393 14.91406677 +Pt 8.46941825 4.93103496 14.92969943 +C 6.66313606 2.65090343 19.41627584 +C 7.12754778 2.38542385 18.19933459 +C 7.59699068 2.13425596 17.03774084 +H 6.92287879 3.57014153 19.93189047 +H 5.99845991 1.96308058 19.92870913 +N 1.2075371 0.92062726 16.09699443 +H 0.43826908 1.36322544 16.89865253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1320, +label = "CC=C[Pt] + [Pt]C#N <=> CC=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000443349,'m^2/(molecule*s)'), n=-0.953429, Ea=(98.0725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00515, dn = +|- 0.000661678, dEa = +|- 0.00416723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 *2 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *1 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01242968 1.64010947 12.55909181 +Pt 2.85242185 1.64085089 12.63413415 +Pt 5.65281058 1.64141877 12.60102986 +Pt 1.42984038 4.1025833 12.6323588 +Pt 4.23798032 4.08194015 12.63127344 +Pt 7.05403697 4.10250743 12.62916395 +Pt 2.8328333 6.53137216 12.59809392 +Pt 5.66452597 6.50814107 12.6343332 +Pt 8.48931512 6.53775586 12.59444208 +Pt 0.01657769 0.03830523 14.88862257 +Pt 2.83031719 -0.00728469 14.93342398 +Pt 5.64962217 0.00682374 14.89499822 +Pt 1.40746759 2.43341621 14.92059734 +Pt 4.2635079 2.40989567 15.0669341 +Pt 7.11869598 2.42617635 14.88583214 +Pt 2.77380365 4.91614173 15.02355595 +Pt 5.63602421 4.87362627 15.12231529 +Pt 8.46336699 4.89925629 14.9293531 +C 3.68155961 2.4223652 18.08704189 +C 4.68578053 2.94794398 17.07188376 +C 4.96323016 4.39326797 16.93481446 +H 3.73435086 1.33353799 18.12231339 +H 3.93602767 2.81564103 19.0789688 +H 2.66071441 2.72406679 17.85512001 +H 5.67009342 2.49081613 17.26449948 +H 5.41192773 4.9509534 17.75871494 +N 2.94697239 5.62495671 18.05120886 +C 3.15694966 5.21562274 16.95516939 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1321, +label = "CC(C)[Pt] + NC=[Pt] <=> CC(C)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88052e-18,'m^2/(molecule*s)'), n=2.59153, Ea=(109.123,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02155, dn = +|- 0.00274715, dEa = +|- 0.0173015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 N u0 p1 c0 {13,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {17,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03204214 1.63384729 12.66648017 +Pt 2.82258586 1.63526051 12.5771185 +Pt 5.67561835 1.64974064 12.63843057 +Pt 1.40584213 4.08983792 12.57703222 +Pt 4.24001485 4.09179032 12.59041744 +Pt 7.06679499 4.05840967 12.64322962 +Pt 2.84178896 6.55441504 12.63141809 +Pt 5.63409849 6.55510607 12.62749171 +Pt 8.48236299 6.5408567 12.56965544 +Pt -0.00571336 -0.01613436 15.12948151 +Pt 2.82455479 0.00657448 14.9150131 +Pt 5.61722048 -0.01019477 14.89952351 +Pt 1.40348554 2.46019113 14.88796434 +Pt 4.20184521 2.46083653 14.89868597 +Pt 7.04360868 2.46471218 15.20497867 +Pt 2.80003204 4.89780863 14.91114039 +Pt 5.63951382 4.91605218 14.91550036 +Pt 8.47952088 4.92780606 14.89592137 +C 7.99810436 3.27867579 17.96868332 +C 5.85876095 1.91154392 17.95273928 +C 7.07383971 2.37293499 17.19223508 +H 8.07019481 2.97043043 19.01814112 +H 7.57503116 4.2926346 17.93947131 +H 8.99356238 3.33966706 17.52708408 +H 5.38149458 1.0430126 17.49461951 +H 6.10221857 1.6898292 18.9985686 +H 5.12029646 2.72482149 17.93091925 +H 7.83831651 1.08887849 17.25265549 +N -0.57495847 -0.92514285 17.94861253 +C 0.0013579 0.08548612 17.19079962 +H 0.04142171 -1.47128371 18.5341383 +H -1.30907176 -1.46802057 17.50905571 +H 0.97347549 0.3814153 17.59138608 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1322, +label = "O=CC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.64708e-14,'m^2/(molecule*s)'), n=1.87643, Ea=(156.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05312, dn = +|- 0.0066677, dEa = +|- 0.041993 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00782506 1.65590062 12.64671762 +Pt 2.85829279 1.6464218 12.58956222 +Pt 5.69650378 1.65099135 12.62677853 +Pt 1.44901668 4.09492272 12.57910839 +Pt 4.28641676 4.08923821 12.61651278 +Pt 7.10885127 4.08751055 12.63627543 +Pt 2.86176396 6.55289521 12.60592592 +Pt 5.67687484 6.52433257 12.64532531 +Pt 8.53958012 6.57016177 12.61245443 +Pt 0.06325691 0.02082118 14.98493091 +Pt 2.87135564 0.03821083 14.93361396 +Pt 5.68543602 -0.03060718 14.99698272 +Pt 1.51481886 2.4855805 14.92351973 +Pt 4.26171791 2.44633472 14.97962973 +Pt 7.21585809 2.55494572 15.11158931 +Pt 2.89036324 4.90261197 14.90988876 +Pt 5.70720805 4.97435419 15.06458795 +Pt 8.58741244 4.9587032 14.8779864 +O 4.35056102 2.99768146 17.99463656 +C 5.14847846 2.82774524 17.10120479 +C 6.25183308 3.68393006 16.56290581 +H 5.70260558 1.61825291 16.94878348 +H 6.87896594 4.12719471 17.34307385 +O 8.12772744 1.35292433 18.29186382 +C 7.5180631 0.55519033 17.60368725 +C 6.80471647 0.94537399 16.32920015 +H 7.3944477 -0.50829018 17.8824342 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1323, +label = "OC=[Pt] + [Pt]N=O <=> C#[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.42579e-12,'m^2/(molecule*s)'), n=1.58899, Ea=(203.117,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09353, dn = +|- 0.0115191, dEa = +|- 0.0725468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01792589 1.64719552 12.62902612 +Pt 2.83250843 1.63531651 12.57569797 +Pt 5.67213641 1.64513523 12.60114796 +Pt 1.40163505 4.09458786 12.61512175 +Pt 4.26220239 4.08750806 12.59904222 +Pt 7.0900931 4.08978169 12.66661329 +Pt 2.83976592 6.54440787 12.58267215 +Pt 5.66740116 6.51247333 12.62578028 +Pt 8.4971642 6.52055654 12.61490212 +Pt 0.0244873 0.00738866 14.92388519 +Pt 2.84379186 0.01271898 14.906159 +Pt 5.69157586 -0.00454377 14.89511283 +Pt 1.43806912 2.44834114 14.91372166 +Pt 4.22722186 2.44070772 14.9485201 +Pt 7.11150289 2.42277828 15.08762774 +Pt 2.84403514 4.92920303 14.88771657 +Pt 5.6454326 4.92296986 15.07867174 +Pt 8.55395002 4.92477354 15.08088751 +O 6.8963091 4.21152197 17.74518723 +C 5.78395742 3.31661406 16.26071156 +H 5.29687025 2.96839997 17.17107095 +H 6.37601513 5.01764294 17.91721833 +O 9.50778877 4.53324145 17.77957446 +N 8.67202029 5.08761077 17.18021381 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1324, +label = "[Pt]C=CC=[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.20817e-08,'m^2/(molecule*s)'), n=0.460465, Ea=(157.198,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02528, dn = +|- 0.00321676, dEa = +|- 0.0202591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,D} +4 *2 C u0 p0 c0 {5,S} {6,D} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {10,D} +6 *1 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {5,D} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *4 N u0 p1 c0 {11,T} +11 *6 X u0 p0 c0 {10,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02157483 1.63114934 12.63201607 +Pt 2.82135648 1.63400043 12.61898666 +Pt 5.67796689 1.63256048 12.65503649 +Pt 1.38776822 4.05853407 12.60157114 +Pt 4.25018082 4.08015667 12.56601405 +Pt 7.07659984 4.0853191 12.59412835 +Pt 2.80888412 6.53718957 12.62155182 +Pt 5.65786955 6.56683022 12.62347464 +Pt 8.48729375 6.6007087 12.6890584 +Pt -0.09818774 -0.15900291 14.98548829 +Pt 2.87869976 -0.0216547 15.12982121 +Pt 5.67126104 -0.01960292 15.19918106 +Pt 1.38607579 2.48832053 15.00181304 +Pt 4.25259265 2.44758603 14.9073543 +Pt 7.03394225 2.53596768 15.03263807 +Pt 2.79540431 4.7972468 14.84754287 +Pt 5.65065321 4.89979797 14.87447827 +Pt 8.49104346 4.94772565 14.90315932 +C 7.58056528 1.11358984 17.48248299 +C 7.1532376 -0.06349178 16.6630616 +C 7.33513705 2.39805966 16.93378521 +H 7.50601293 1.01536815 18.56974688 +H 7.38195958 3.28133932 17.56907055 +H 7.10774229 -0.98895493 17.23732114 +N 1.32647686 0.83098614 16.09800877 +H 0.38019174 1.04900041 17.1874342 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1325, +label = "C=CC=[Pt] + [Pt] <=> C=CC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02054e-10,'m^2/(molecule*s)'), n=0.633155, Ea=(237.646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07833, dn = +|- 0.00971629, dEa = +|- 0.0611929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,D} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *4 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01126684 1.64180914 12.63967787 +Pt 2.83705123 1.64008048 12.58071501 +Pt 5.68903266 1.6606086 12.64923225 +Pt 1.41583195 4.09886227 12.58240814 +Pt 4.24327404 4.09414351 12.59825346 +Pt 7.07676938 4.06936682 12.64582229 +Pt 2.84314214 6.55550014 12.62139999 +Pt 5.65024507 6.5553933 12.61039314 +Pt 8.49022601 6.54638293 12.57176906 +Pt 0.01120219 -0.03420806 15.01353999 +Pt 2.84114072 0.01627464 14.92863454 +Pt 5.61646037 -0.01284316 14.91122777 +Pt 1.44103529 2.47281114 14.886042 +Pt 4.19698572 2.46964442 14.92802874 +Pt 7.01344898 2.52763684 15.09837666 +Pt 2.80881823 4.90149433 14.92952868 +Pt 5.63735195 4.94647159 14.92488862 +Pt 8.50406426 4.95917812 14.91545726 +C 6.85187948 2.91885479 18.18480189 +C 6.86581993 4.2425331 18.50403643 +C 7.20436599 2.42476097 16.9191675 +H 6.63613266 2.17451406 18.95121029 +H 6.67151607 4.56473762 19.51946258 +H 7.10735757 4.99654181 17.76443023 +H 8.12464963 0.77799833 16.8512296 +H 8.49658749 0.00764886 16.81229334 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1326, +label = "CC(C)=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58091e-07,'m^2/(molecule*s)'), n=0.59651, Ea=(104.777,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02056, dn = +|- 0.00262238, dEa = +|- 0.0165157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00190308 1.60821391 12.61182298 +Pt 2.82224073 1.62843056 12.57976721 +Pt 5.65593969 1.62333025 12.60547689 +Pt 1.4072125 4.0803198 12.56241881 +Pt 4.26126396 4.09567038 12.61617351 +Pt 7.04699131 4.10923675 12.60481696 +Pt 2.82407685 6.54808874 12.63194526 +Pt 5.61707659 6.51800225 12.69664146 +Pt 8.49418655 6.55433965 12.61050851 +Pt -0.03051894 0.02923536 15.12741429 +Pt 2.79507506 0.01235136 14.907692 +Pt 5.62366821 -0.00041552 14.97872044 +Pt 1.40941619 2.46113187 14.91282359 +Pt 4.21136974 2.4550213 14.89286081 +Pt 7.08401795 2.47261522 14.87254637 +Pt 2.80785458 4.88062877 14.86756279 +Pt 5.68592005 4.8849127 15.17746091 +Pt 8.50002995 4.88456437 14.87767027 +C 6.9787103 4.91917876 17.91901872 +C 4.47956721 4.92037138 17.85423485 +C 5.6928338 4.81563614 17.15535624 +H 7.3988616 5.92950355 17.81608308 +H 7.73621595 4.2335803 17.52748052 +H 6.82268552 4.7131483 18.98379436 +H 4.51514091 4.79383189 18.93885733 +H 3.57243915 4.53358742 17.38972741 +H 4.20428401 6.181375 17.62811692 +O -2.78423672 0.05757667 17.14118638 +C -1.65415505 0.33007514 17.6866523 +C -0.37035838 0.22158553 17.13194763 +H -1.7220644 0.58526502 18.75542893 +H 0.41541984 0.73185792 17.69253299 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1327, +label = "O=CC=[Pt] + [Pt]N=C <=> O=CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54517e-09,'m^2/(molecule*s)'), n=1.74134, Ea=(89.9623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03361, dn = +|- 0.00425963, dEa = +|- 0.026827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00761348 1.66892833 12.62398163 +Pt 2.8484663 1.66960231 12.62579461 +Pt 5.66626691 1.64750945 12.62761594 +Pt 1.42002831 4.1014855 12.59287675 +Pt 4.24707539 4.10134017 12.59766192 +Pt 7.08143084 4.1002336 12.59414732 +Pt 2.81384525 6.56910437 12.63109709 +Pt 5.66440311 6.55328741 12.58465063 +Pt 8.51166876 6.56843529 12.62314901 +Pt 0.02369234 0.05200312 14.91766448 +Pt 2.81518727 0.05097625 14.91314187 +Pt 5.66472139 -0.0414187 15.03480461 +Pt 1.42611212 2.49256617 14.94230424 +Pt 4.23751625 2.5230691 15.02167724 +Pt 7.1205085 2.50450988 15.00139753 +Pt 2.83418854 4.92946729 14.91682569 +Pt 5.65987066 5.01287976 14.91477502 +Pt 8.49765197 4.92902574 14.90243228 +O 6.75362594 4.43018319 17.97937391 +C 5.73157435 4.01171301 17.43694469 +C 5.70581614 2.92651094 16.41620527 +H 4.72639186 4.32591826 17.78657196 +H 5.69051404 1.77318172 16.99217315 +N 5.6256779 0.34768017 17.01940204 +C 5.41332886 -0.430056 17.99712907 +H 5.39033197 -0.0104799 19.00518227 +H 5.23860514 -1.5013664 17.88595888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1328, +label = "CN[Pt] + vacantX <=> [Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08142e-08,'m^2/(molecule*s)'), n=0.801335, Ea=(48.1877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04334, dn = +|- 0.00546593, dEa = +|- 0.0344243 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 {2,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 X u0 p0 c0 {1,vdW} +7 *3 H u0 p0 c0 {8,S} +8 *5 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00373887 1.64363607 12.63557375 +Pt 2.82536707 1.63811742 12.6120929 +Pt 5.68678839 1.64688895 12.64644128 +Pt 1.41765056 4.07143779 12.61554136 +Pt 4.24618729 4.08176896 12.59905157 +Pt 7.07808966 4.07022095 12.62444855 +Pt 2.82671941 6.53150837 12.58463151 +Pt 5.6683215 6.53711361 12.57870458 +Pt 8.49558492 6.54467703 12.57448234 +Pt 0.00548259 -0.04703637 14.88373131 +Pt 2.83570181 -0.01450068 14.92432559 +Pt 5.65758358 -0.0185173 14.92507926 +Pt 1.44672074 2.44918904 15.01524903 +Pt 4.23612037 2.44393791 14.93097327 +Pt 7.06973283 2.44868655 15.06536159 +Pt 2.83648871 4.90470738 14.93113204 +Pt 5.65256703 4.91208159 14.91280152 +Pt 8.50569479 4.94094225 14.89364986 +N 7.41738561 2.66366904 17.07854664 +C 8.54734885 2.15219351 17.59919276 +H 8.9464819 2.62010459 18.5006185 +H 8.6882591 1.07998805 17.50918765 +H 9.67885091 2.47997979 16.68534825 +H 7.23018722 3.61584185 17.38394157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1329, +label = "C=C(O)[Pt] + O=C=[Pt] <=> C=C=[Pt] + O=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9412e-13,'m^2/(molecule*s)'), n=0.988064, Ea=(84.1488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02593, dn = +|- 0.00329839, dEa = +|- 0.0207732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *1 C u0 p0 c0 {8,D} {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00049428 1.6484003 12.62340832 +Pt 2.86854569 1.65220453 12.61973424 +Pt 5.68073068 1.64463284 12.60646383 +Pt 1.40770185 4.10411989 12.64382445 +Pt 4.2689321 4.08776175 12.60917995 +Pt 7.10314407 4.0955789 12.62594752 +Pt 2.85303117 6.54271615 12.58236728 +Pt 5.68060522 6.51869282 12.62609112 +Pt 8.51017689 6.51988258 12.63189444 +Pt 0.03646851 0.01256201 14.92478605 +Pt 2.84793987 0.0201834 14.92245344 +Pt 5.7244719 0.0137845 14.88675099 +Pt 1.45235023 2.43876668 14.92883586 +Pt 4.20400166 2.40991751 15.03596462 +Pt 7.14072023 2.45967905 15.01760089 +Pt 2.89034813 4.927138 14.89719394 +Pt 5.70870685 4.94578602 15.03389896 +Pt 8.59161884 4.94007748 15.12061912 +O 7.22893217 4.00892536 17.57096978 +C 4.91299211 2.80513235 17.00571087 +C 6.03006866 3.46764446 16.35011336 +H 4.20289934 3.44137101 17.53544813 +H 5.13962579 1.87638113 17.5297516 +H 6.80987629 4.42985111 18.34942776 +O 8.93445359 5.58305285 17.97859171 +C 8.43714466 5.01391563 17.06733396 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1330, +label = "CCC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.6224e-12,'m^2/(molecule*s)'), n=0.716999, Ea=(124.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02393, dn = +|- 0.00304661, dEa = +|- 0.0191875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03363514 1.66629499 12.66639916 +Pt 2.79671177 1.60616497 12.6087087 +Pt 5.68872983 1.64163446 12.64269982 +Pt 1.41323562 4.09360137 12.60460232 +Pt 4.25263021 4.10619498 12.57448276 +Pt 7.07803108 4.09818592 12.63486598 +Pt 2.82350725 6.57435674 12.6273656 +Pt 5.6484543 6.53218773 12.65061282 +Pt 8.49843649 6.57665669 12.59230471 +Pt 0.03429906 0.04731443 14.958562 +Pt 2.80573669 0.03087807 15.06032996 +Pt 5.77883876 0.11920848 15.0841511 +Pt 1.43367569 2.4971786 14.94686167 +Pt 4.19165863 2.46811633 14.83344543 +Pt 7.12200549 2.56313466 15.16090543 +Pt 2.86728207 4.93860456 14.90721838 +Pt 5.62792968 4.89458922 15.04983753 +Pt 8.60069849 5.0030655 14.90761409 +C 7.10151747 4.29058824 17.73529776 +C 6.44416198 4.55616441 19.07058067 +C 6.29244968 3.69344138 16.67999337 +H 8.13894541 3.95743152 17.79572273 +H 7.49607578 5.52896646 17.20509159 +H 6.34312022 3.61923069 19.63234047 +H 5.44739798 4.98393635 18.94383091 +H 7.04606522 5.23695564 19.67692762 +H 5.36948208 3.26208742 17.08728728 +C 9.68741527 7.34282949 18.1743536 +C 9.25937576 7.04171003 16.93823677 +C 8.13946435 6.32952247 16.41611408 +H 9.11054534 7.03768282 19.04387418 +H 10.6063317 7.88971239 18.34313609 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1331, +label = "[Pt]CCC=[Pt] + C=CC[Pt] <=> [Pt]=CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74314e-06,'m^2/(molecule*s)'), n=-0.113339, Ea=(321.188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04868, dn = +|- 0.00612354, dEa = +|- 0.0385659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +19 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {18,D} +13 C u0 p0 c0 {11,S} {17,S} {19,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} +19 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00214215 1.63672262 12.55449702 +Pt 2.82873289 1.60342069 12.62776642 +Pt 5.64890307 1.62882207 12.60200136 +Pt 1.42584344 4.08395915 12.56895866 +Pt 4.26638709 4.11885893 12.64637225 +Pt 7.05929764 4.12604351 12.60074447 +Pt 2.78748455 6.53997358 12.60731724 +Pt 5.67152189 6.50902066 12.66046882 +Pt 8.49339296 6.57253621 12.66251869 +Pt -0.06700314 0.03493752 14.8226807 +Pt 2.81249723 0.02643952 15.09717908 +Pt 5.67050612 0.04178366 15.14325383 +Pt 1.40440534 2.4797662 14.90796824 +Pt 4.20437909 2.47758294 14.88650639 +Pt 7.08433051 2.49250727 14.80870318 +Pt 2.78726552 4.91332947 14.95248424 +Pt 5.58598702 4.88758596 15.3399836 +Pt 8.52647405 4.91459018 14.86844384 +C 6.81782992 5.56086659 17.74690791 +C 5.82790599 4.49804464 17.32823381 +C 6.24445539 6.51877448 16.71326154 +H 7.84565947 5.26336721 17.52625402 +H 6.73165136 5.91060454 18.78278012 +H 4.89677803 4.42204563 17.89485636 +H 6.45471831 3.15326991 17.75231296 +H 5.39316615 7.06407854 17.1265365 +C 6.60694119 0.94176426 18.14213489 +C 7.24001776 2.22091344 17.98303687 +C 5.52645056 0.44329072 17.3895985 +H 6.95402423 0.32198249 18.96832058 +H 7.89946268 2.51087189 18.80281611 +H 7.75827535 2.35118073 17.01568292 +H 5.12038475 -0.49631096 17.7456486 +H 4.76789484 1.19275159 17.14595248 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1332, +label = "N=[Pt] + O=[Pt] <=> N=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.90375e-06,'m^2/(molecule*s)'), n=0.0941356, Ea=(213.675,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01873, dn = +|- 0.00239072, dEa = +|- 0.0150567 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 *3 N u0 p1 c0 {4,S} {5,D} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 {3,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03348188 1.64836446 12.63401879 +Pt 2.84450574 1.65452519 12.63453138 +Pt 5.68567264 1.65364268 12.63928124 +Pt 1.40488596 4.08572642 12.58045741 +Pt 4.24682015 4.08635853 12.5986193 +Pt 7.06571285 4.06198913 12.63992461 +Pt 2.81918256 6.54629286 12.59611466 +Pt 5.66528199 6.53066634 12.57183452 +Pt 8.52139014 6.55109835 12.64310837 +Pt 0.00500872 -0.03524342 14.89127749 +Pt 2.73648118 -0.04315101 14.93465207 +Pt 5.53100607 -0.02091585 14.94647452 +Pt 1.36514217 2.4459342 14.91004963 +Pt 4.11576016 2.38421484 14.92392997 +Pt 7.28807932 2.58755426 15.47566687 +Pt 2.79329374 4.9090785 14.88649674 +Pt 5.62069864 4.93564309 14.96064885 +Pt 8.46869038 4.88000022 14.91529515 +N 5.46619388 2.65702186 16.33668399 +H 5.33150531 2.87329633 17.32596157 +O 6.22580814 0.99871875 16.56085389 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1333, +label = "CC=C[Pt] + [Pt] <=> C=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.88476,'m^2/(molecule*s)'), n=-2.17681, Ea=(111.767,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01673, dn = +|- 0.00213759, dEa = +|- 0.0134625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00889004 1.60387926 12.60294112 +Pt 2.84126074 1.62172922 12.57230476 +Pt 5.6784231 1.61261994 12.59093589 +Pt 1.41957471 4.06362914 12.58024748 +Pt 4.27396812 4.07946549 12.62817387 +Pt 7.05566205 4.07935081 12.66451083 +Pt 2.85253512 6.51979575 12.60144569 +Pt 5.6691451 6.50992145 12.62668169 +Pt 8.50888703 6.51416208 12.58847805 +Pt 0.02721297 -0.05190155 14.99389846 +Pt 2.88967626 -0.01675003 14.88353392 +Pt 5.69813463 -0.05075905 14.92386276 +Pt 1.44614385 2.39504481 14.92100764 +Pt 4.27278867 2.38706409 14.88931234 +Pt 7.12738257 2.37445793 14.92852289 +Pt 2.8249476 4.84413429 14.90333175 +Pt 5.74339144 4.83150013 15.14040456 +Pt 8.5539315 4.85003355 14.92045337 +C 4.36499898 3.30116494 18.25164103 +C 5.37019183 4.39961077 18.23097539 +C 5.86191041 5.1301615 17.21271393 +H 3.8589994 3.1785891 17.29090681 +H 4.850781 2.35028029 18.50190564 +H 3.61262408 3.48509168 19.02571908 +H 5.79255955 4.65382974 19.2051157 +H 6.58171858 5.91005066 17.43588283 +H 4.84044656 5.79559187 16.28841161 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1334, +label = "NN[Pt] + C#[Pt] <=> C$[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.3623e-13,'m^2/(molecule*s)'), n=1.36489, Ea=(104.743,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01229, dn = +|- 0.00157345, dEa = +|- 0.00990954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,T} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00108018 1.64776036 12.58835704 +Pt 2.81333518 1.64742314 12.5900924 +Pt 5.65103459 1.65390384 12.59289495 +Pt 1.40622814 4.11193191 12.59384262 +Pt 4.23426245 4.12535287 12.62515171 +Pt 7.07518122 4.12308992 12.62007675 +Pt 2.79870329 6.58298061 12.63543119 +Pt 5.65274944 6.5101687 12.65093066 +Pt 8.50478831 6.58364223 12.63823888 +Pt 0.00387688 0.04521433 14.93005311 +Pt 2.78676482 0.0481595 14.93440592 +Pt 5.63900135 0.12507983 15.20834432 +Pt 1.39244713 2.51819483 14.93241319 +Pt 4.14151644 2.52765468 14.91545062 +Pt 7.13317794 2.51827275 14.91040849 +Pt 2.77544528 5.0048916 14.93539003 +Pt 5.6545423 4.99709718 15.10885112 +Pt 8.51126799 5.00302964 14.93795692 +N 4.83256122 4.91103019 18.06851503 +N 5.71897477 4.34835213 17.14007536 +H 5.02201482 5.90107254 18.22062246 +H 3.88046832 4.80424149 17.72556792 +H 6.66414309 4.55249356 17.47101075 +C 5.63177565 1.94127847 16.08578293 +H 5.63857509 2.94500179 16.96327786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1335, +label = "CN[Pt] + CC=[Pt] <=> CC[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89174e-10,'m^2/(molecule*s)'), n=0.247044, Ea=(109.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00434, dn = +|- 0.000558092, dEa = +|- 0.00351485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03100526 1.61762419 12.72043257 +Pt 2.82562721 1.63362739 12.58560756 +Pt 5.68048191 1.64279904 12.62954459 +Pt 1.41744464 4.07613993 12.57526025 +Pt 4.25237097 4.08352306 12.57993314 +Pt 7.09083869 4.07042938 12.59556975 +Pt 2.85335194 6.54712529 12.63373968 +Pt 5.63925355 6.56490887 12.63259883 +Pt 8.49850559 6.54562938 12.57088204 +Pt 0.04771853 -0.05411058 15.19601459 +Pt 2.88458941 -0.00477341 14.92072404 +Pt 5.67462036 -0.01689117 14.90872291 +Pt 1.44955772 2.45323491 14.92346822 +Pt 4.24230697 2.44193375 14.90283214 +Pt 7.09943332 2.47890558 15.0855851 +Pt 2.83427683 4.87433483 14.89499486 +Pt 5.69526225 4.88541399 14.86495322 +Pt 8.5368838 4.9253034 14.89318791 +N 6.93308285 2.83286084 17.08917583 +C 6.84609225 1.72800131 17.97308083 +H 6.91682145 2.04627408 19.02080098 +H 5.93710174 1.14418161 17.80481521 +H 7.69243202 0.98266735 17.79785926 +H 7.66414654 3.48246814 17.36989517 +C 4.09761464 6.00064743 17.9761562 +C 4.54999513 7.12465437 17.10269567 +H 4.05482142 6.31228394 19.02572725 +H 3.13681319 5.58235302 17.67025545 +H 4.83912522 5.19041786 17.90377929 +H 5.33800372 7.75127997 17.52925233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1336, +label = "OCC[Pt] + N=[Pt] <=> N#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44227e-11,'m^2/(molecule*s)'), n=1.61197, Ea=(180.931,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01758, dn = +|- 0.00224499, dEa = +|- 0.0141389 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01818075 1.64957423 12.65077009 +Pt 2.83467936 1.6447885 12.58022837 +Pt 5.68425328 1.64835841 12.65082251 +Pt 1.41462636 4.09602152 12.57837103 +Pt 4.25330729 4.0945584 12.58018592 +Pt 7.0801458 4.07024121 12.62454573 +Pt 2.8333481 6.55412198 12.60922318 +Pt 5.65352739 6.56709635 12.60941905 +Pt 8.50628553 6.56592582 12.60826152 +Pt 0.10235763 -0.03745386 15.00220074 +Pt 2.8360711 0.01797947 14.931634 +Pt 5.56960204 -0.0393339 14.99858684 +Pt 1.45635694 2.48053204 14.90003866 +Pt 4.21860155 2.47992224 14.90792046 +Pt 7.08306732 2.58769155 15.16723928 +Pt 2.8365982 4.88156397 14.89541145 +Pt 5.66293239 4.93637047 14.90157382 +Pt 8.50195661 4.9353894 14.9005694 +O 8.19423348 3.26928397 19.63601393 +C 8.39263218 2.73627654 18.31024168 +C 7.04422282 2.79539241 17.61300079 +H 8.76297931 1.70582579 18.36329779 +H 9.12702485 3.33797019 17.76039434 +H 6.23767543 2.32221835 18.18770323 +H 6.73216339 3.81594704 17.39509116 +H 8.85741594 2.88332355 20.22331771 +N 7.08081746 0.6302759 16.05261643 +H 7.05283553 1.61746705 16.88024247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1337, +label = "OCC[Pt] + vacantX <=> C=C + O[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06977e-11,'m^2/(molecule*s)'), n=0.538593, Ea=(90.5893,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08771, dn = +|- 0.010832, dEa = +|- 0.0682194 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01188854 1.63906356 12.63028047 +Pt 2.83528506 1.63020591 12.58286856 +Pt 5.68654643 1.62542853 12.64854371 +Pt 1.42137209 4.07941421 12.58502505 +Pt 4.2525802 4.08092309 12.57680956 +Pt 7.07789183 4.05878926 12.60922679 +Pt 2.82223443 6.54139834 12.62243476 +Pt 5.66481289 6.53434121 12.57443808 +Pt 8.50772983 6.54387193 12.604544 +Pt 0.04497781 -0.01992775 14.91177969 +Pt 2.826166 -0.00984726 14.9088528 +Pt 5.67937899 -0.02898783 14.98345242 +Pt 1.44889499 2.43906073 14.91320466 +Pt 4.25326841 2.45057939 14.89718187 +Pt 7.10817816 2.44661536 15.10454402 +Pt 2.86196287 4.86901916 14.9050676 +Pt 5.669591 4.9051315 14.90346342 +Pt 8.50306147 4.8849114 14.8788999 +O 5.68527971 -0.09296495 17.03609458 +C 6.56952511 1.7227705 18.07348883 +C 7.23218829 2.72173733 17.35635076 +H 5.5550144 1.88155712 18.41507859 +H 7.11520823 0.90660143 18.52424381 +H 6.75818753 3.70054432 17.36385246 +H 8.31598123 2.72594718 17.4354713 +H 4.74462339 -0.04157894 17.28064251 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1338, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> [Pt]=CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.14282e-05,'m^2/(molecule*s)'), n=-0.451268, Ea=(156.47,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01786, dn = +|- 0.00228078, dEa = +|- 0.0143643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *6 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05581941 1.62265037 12.61990401 +Pt 2.78517637 1.58140863 12.55333699 +Pt 5.67556839 1.60223029 12.59309244 +Pt 1.4632186 4.12450301 12.60137001 +Pt 4.25074076 4.07655092 12.61545641 +Pt 7.08122808 4.07234382 12.62283203 +Pt 2.84700207 6.52204606 12.69773066 +Pt 5.63994329 6.49650533 12.67775809 +Pt 8.44508573 6.55677072 12.64881434 +Pt -0.03874858 0.03991595 15.05206085 +Pt 2.78329455 -0.12116899 15.16352696 +Pt 5.63287844 -0.09150982 14.96370145 +Pt 1.37809403 2.46743682 14.80770674 +Pt 4.16383048 2.25820354 14.77755778 +Pt 7.01286926 2.33240495 15.13833418 +Pt 2.86441948 4.79756778 15.22019284 +Pt 5.77913144 4.7718607 15.04169669 +Pt 8.59218909 4.86719702 14.87709626 +C 4.9988007 3.47368692 17.36874665 +C 6.36499546 3.49063192 16.65619148 +C 4.35224524 4.52838311 16.47329807 +H 4.47395972 2.51294654 17.34057141 +H 5.07235354 3.78865426 18.41725556 +H 7.17363457 3.89974241 17.26347897 +O 1.27867011 -0.73168719 18.87750665 +C 1.03743129 -0.73438698 17.70348984 +C 1.30461117 0.21785845 16.61341545 +H 0.36893193 -1.68719694 17.24505256 +H 1.44964073 1.19706538 17.08351821 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1339, +label = "C=C(C)[Pt] + O=C=[Pt] <=> C=C=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66571e-07,'m^2/(molecule*s)'), n=0.397281, Ea=(307.805,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05522, dn = +|- 0.00692507, dEa = +|- 0.0436139 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *1 C u0 p0 c0 {10,D} {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01802714 1.6309143 12.65456231 +Pt 2.82706461 1.64050311 12.58439274 +Pt 5.67412421 1.65520565 12.6316432 +Pt 1.41111137 4.09279896 12.58208197 +Pt 4.23936483 4.09243503 12.59602344 +Pt 7.06767214 4.06016907 12.63947121 +Pt 2.84679948 6.55335041 12.63236968 +Pt 5.63354728 6.55590186 12.62874471 +Pt 8.47774475 6.53843788 12.5607533 +Pt -0.02891452 0.00626062 15.12723201 +Pt 2.82518864 0.00969626 14.90939306 +Pt 5.59996798 -0.00997769 14.86775529 +Pt 1.42068496 2.47667815 14.89700954 +Pt 4.20973679 2.46598065 14.92192433 +Pt 7.04368125 2.47426681 15.1287352 +Pt 2.8058615 4.90065193 14.92265765 +Pt 5.64123943 4.92516458 14.91335167 +Pt 8.48384644 4.93394254 14.90180151 +C 6.84489389 0.58039464 17.91091419 +C 7.42728291 3.23023731 18.09208735 +C 7.21620624 2.44147386 17.05154729 +H 7.11550131 0.73784867 18.95034303 +H 6.68141375 -0.48689008 17.70892038 +H 5.86305017 1.00286923 17.6656941 +H 7.45662844 2.90569512 19.12345877 +H 7.58163231 4.2877227 17.89044077 +O 0.84449212 0.08553831 17.92079981 +C 0.019169 0.22099228 17.08529982 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1340, +label = "C=CC[Pt] + vacantX <=> C=C(C)[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01882e-07,'m^2/(molecule*s)'), n=0.610859, Ea=(181.073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04039, dn = +|- 0.0051018, dEa = +|- 0.032131 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {1,S} +products: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00249657 1.63593208 12.61930778 +Pt 2.81223735 1.6514715 12.64425993 +Pt 5.68376023 1.65009291 12.63965351 +Pt 1.41608378 4.06893207 12.62309042 +Pt 4.24742676 4.08379174 12.60406359 +Pt 7.07909928 4.07130593 12.62132941 +Pt 2.82460797 6.53197603 12.58735355 +Pt 5.66840878 6.53212358 12.58710018 +Pt 8.49485465 6.55127005 12.57614682 +Pt -0.00666972 -0.05024113 14.89011812 +Pt 2.83971248 -0.01347609 14.92396634 +Pt 5.65921361 -0.00268486 14.92965775 +Pt 1.40835584 2.43716825 15.06756129 +Pt 4.26124783 2.44916871 14.94418633 +Pt 7.08494458 2.44857458 15.08058126 +Pt 2.83775094 4.9060187 14.93246082 +Pt 5.66027853 4.90044685 14.93072151 +Pt 8.4910184 4.95456333 14.8903737 +C 9.24601816 2.32109811 16.97906712 +C 7.75919365 2.47935892 17.05979718 +C 10.01158408 1.94269053 18.08594828 +H 9.9442228 3.25836896 17.37482208 +H 7.45740585 3.43689947 17.48839517 +H 7.29289489 1.6456304 17.59096706 +H 11.08449342 1.81524534 17.99698571 +H 9.54854157 1.80084171 19.06169326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1341, +label = "CN[Pt] + OC[Pt] <=> CN=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.556e-11,'m^2/(molecule*s)'), n=0.786107, Ea=(154.738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02084, dn = +|- 0.00265765, dEa = +|- 0.0167378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01934553 1.65241232 12.6804584 +Pt 2.81809679 1.62520146 12.56456549 +Pt 5.69787526 1.65124089 12.60723375 +Pt 1.45498133 4.08340181 12.57272926 +Pt 4.28104188 4.10804294 12.60830553 +Pt 7.09898829 4.0962972 12.61068506 +Pt 2.85384533 6.55076227 12.60438882 +Pt 5.67310876 6.50768059 12.68166351 +Pt 8.51180276 6.57122104 12.57480824 +Pt 0.06768954 0.02767483 14.9717578 +Pt 2.90238312 0.03608913 14.95649539 +Pt 5.73600104 0.03922509 14.93441801 +Pt 1.48450977 2.48463085 14.94683711 +Pt 4.22893594 2.44013551 14.82819752 +Pt 7.1782512 2.48754378 15.08314068 +Pt 2.90575101 4.94299399 14.93215949 +Pt 5.75029036 4.95034127 15.0933289 +Pt 8.63730577 4.98166754 14.82186694 +N 6.43210191 3.6880523 16.60900433 +C 5.53877887 3.17513689 17.67626707 +H 5.23188417 4.00801132 18.31640469 +H 4.64819409 2.7155606 17.24055199 +H 6.07134135 2.42531515 18.26936984 +H 7.3192078 4.2315467 17.2621431 +O 7.66297771 6.21977855 18.18094065 +C 8.13966862 4.94529891 18.13954006 +H 8.01140481 4.44886438 19.09898031 +H 9.09572508 4.79588195 17.62824162 +H 7.84861818 6.67046661 17.32457943 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1342, +label = "[Pt]CCC=[Pt] + O=CC[Pt] <=> O=CC=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.94987e-14,'m^2/(molecule*s)'), n=1.52121, Ea=(107.222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01178, dn = +|- 0.00150868, dEa = +|- 0.00950165 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {14,D} +13 *3 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03578326 1.64835587 12.61463875 +Pt 2.82738382 1.62064786 12.65391304 +Pt 5.64452952 1.65256409 12.63913989 +Pt 1.40480894 4.08906207 12.57992922 +Pt 4.23457553 4.06608282 12.62096806 +Pt 7.06505284 4.06061231 12.63618747 +Pt 2.83087284 6.53926096 12.56231817 +Pt 5.68225171 6.55879132 12.62882135 +Pt 8.46594531 6.54077252 12.61419285 +Pt -0.03251812 0.01244488 14.89962206 +Pt 2.83604785 0.04025908 15.13040174 +Pt 5.67015879 -0.00972548 14.86201516 +Pt 1.35663628 2.48531586 14.89190787 +Pt 4.21109373 2.50823497 15.07277153 +Pt 7.03046697 2.45557514 15.15548424 +Pt 2.79654198 4.9363999 14.90509886 +Pt 5.64008869 4.93461563 14.89399375 +Pt 8.4739091 4.89818281 14.91399504 +C 5.50257679 2.77143822 17.81083643 +C 6.79781029 2.20822823 17.23094015 +C 4.20857306 2.46825879 17.08821752 +H 5.55542321 3.87004582 17.84443261 +H 5.42088215 2.44988752 18.86327152 +H 7.66223584 2.70644844 17.67647586 +H 6.87804728 1.13193751 17.40383735 +H 3.35318155 3.00138787 17.51397908 +O 1.48126372 -0.59473657 18.66507949 +C 3.08831014 0.08781729 17.09065346 +C 1.86468677 0.29066531 17.91166864 +H 3.82594076 -0.59399901 17.52276763 +H 3.83038723 1.29337207 17.26807631 +H 1.31029768 1.23721938 17.77838023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1343, +label = "ON=[Pt] + O=[Pt] <=> ON=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05544e-08,'m^2/(molecule*s)'), n=1.02387, Ea=(132.875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02778, dn = +|- 0.00353038, dEa = +|- 0.0222342 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {4,S} {5,S} +4 *3 N u0 p1 c0 {3,S} {6,D} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {5,S} +3 *2 O u0 p2 c0 {4,D} +4 *3 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04207812 1.64682056 12.60662261 +Pt 2.79528582 1.65024895 12.58893564 +Pt 5.64197076 1.66309849 12.63483351 +Pt 1.38578829 4.06824882 12.65257961 +Pt 4.21085368 4.09926653 12.596038 +Pt 7.0403252 4.08787813 12.62810883 +Pt 2.8310643 6.55756419 12.65634519 +Pt 5.62611216 6.54959635 12.59139255 +Pt 8.48046506 6.54253868 12.55728552 +Pt -0.14779414 0.02939215 14.99989701 +Pt 2.78480612 -0.00072719 14.87040722 +Pt 5.53192368 0.01858881 14.91989192 +Pt 1.30872031 2.52259117 14.98373786 +Pt 4.12365271 2.48980647 14.92000637 +Pt 6.91952529 2.52663874 15.0384411 +Pt 2.72864832 4.93956102 14.93937073 +Pt 5.54288068 4.95980115 14.92208676 +Pt 8.38923408 4.96611727 14.95200744 +O 7.75084289 3.30787319 17.63660725 +N 7.36905376 2.25858011 16.95687205 +H 7.95468761 4.08869698 17.014278 +O 9.07632507 1.27951219 16.46169819 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1344, +label = "CCO[Pt] + [Pt]N=N <=> CCON=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.63696e-09,'m^2/(molecule*s)'), n=0.00633593, Ea=(67.1557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00966, dn = +|- 0.00123912, dEa = +|- 0.00780394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 N u0 p1 c0 {11,D} {13,S} +11 N u0 p1 c0 {10,D} {12,S} +12 H u0 p0 c0 {11,S} +13 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00901637 1.62958955 12.58700641 +Pt 2.83031499 1.6485719 12.57388494 +Pt 5.65573547 1.62873876 12.57942921 +Pt 1.39259467 4.1029139 12.65059867 +Pt 4.26110599 4.09714918 12.61747983 +Pt 7.08518448 4.08804865 12.60779168 +Pt 2.83289043 6.53497933 12.59896089 +Pt 5.66232036 6.52843001 12.60481024 +Pt 8.49577628 6.52068276 12.61949302 +Pt 0.00316609 -0.0057429 14.93033529 +Pt 2.82993016 0.03752744 14.88326034 +Pt 5.68785213 0.01009411 14.926715 +Pt 1.43711103 2.42047522 14.93394025 +Pt 4.2485246 2.42765798 14.92776424 +Pt 7.0816529 2.39847569 14.88048697 +Pt 2.85244841 4.89855762 14.94522617 +Pt 5.634614 4.87745997 14.95469636 +Pt 8.5377986 4.89643109 15.02490716 +O 6.39246831 4.68462511 17.17614562 +C 5.79113667 5.2282269 18.35656409 +C 4.54672378 4.4071082 18.69155252 +H 6.52361095 5.14788689 19.16744109 +H 5.55084721 6.28807139 18.20450711 +H 3.80415408 4.48385019 17.89377345 +H 4.80336628 3.35422355 18.82315147 +H 4.11000589 4.78307941 19.62119748 +N 8.59352519 5.51615764 17.99104151 +N 8.1130408 5.03202423 16.99408023 +H 9.57399726 5.80270389 17.83509234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1345, +label = "O=CO[Pt] + O[Pt] <=> O=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.37513e-18,'m^2/(molecule*s)'), n=2.11367, Ea=(62.9283,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06259, dn = +|- 0.00782127, dEa = +|- 0.0492582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00962916 1.62278143 12.60095994 +Pt 2.82634087 1.63996248 12.56249221 +Pt 5.66723351 1.62132509 12.59403722 +Pt 1.3874062 4.09763418 12.6566913 +Pt 4.26661306 4.10045919 12.64911178 +Pt 7.07595769 4.0723171 12.60046551 +Pt 2.82820789 6.52131027 12.59564719 +Pt 5.66257755 6.52524232 12.58597006 +Pt 8.49441217 6.52453319 12.59387573 +Pt 0.00757374 -0.07027683 14.91270172 +Pt 2.8306686 0.0368231 14.86760851 +Pt 5.65667883 -0.06740349 14.92067983 +Pt 1.43550785 2.39286398 14.92939471 +Pt 4.22106056 2.39590897 14.90827722 +Pt 7.08585251 2.31383646 14.91959281 +Pt 2.82678841 4.85611349 14.94879386 +Pt 5.6118281 4.82812874 14.96777062 +Pt 8.53762678 4.82233068 14.98547094 +O 7.03417401 2.78806811 17.18335389 +O 5.73306715 1.14489909 18.03567077 +C 6.16571867 2.27356398 18.079875 +H 5.91120497 2.9981193 18.87124099 +O 7.06784677 5.09243184 16.42519769 +H 7.04742549 3.89431961 17.03686109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1346, +label = "CC(C)[Pt] + N[Pt] <=> CC(C)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.255e-09,'m^2/(molecule*s)'), n=-0.254849, Ea=(84.5315,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0332, dn = +|- 0.00420753, dEa = +|- 0.0264989 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02499862 1.62274662 12.66978861 +Pt 2.83144851 1.63033208 12.57887749 +Pt 5.68183716 1.64344029 12.62450712 +Pt 1.41200312 4.08134181 12.57697194 +Pt 4.25232894 4.0863039 12.58685107 +Pt 7.08294092 4.04890981 12.64147885 +Pt 2.83627931 6.5389168 12.60215877 +Pt 5.64039139 6.54906643 12.63359431 +Pt 8.48243706 6.53304508 12.57003426 +Pt 0.03482531 -0.03230692 15.00702557 +Pt 2.86872877 0.00847639 14.9251295 +Pt 5.64849908 0.00166649 14.87658379 +Pt 1.43661065 2.46135389 14.89234826 +Pt 4.24280312 2.45389341 14.89933619 +Pt 7.08541689 2.53062729 15.20253036 +Pt 2.82741262 4.88188882 14.89685661 +Pt 5.68150857 4.89590805 14.91697399 +Pt 8.51481611 4.93624649 14.91349836 +C 8.22569107 3.23400324 17.95696316 +C 5.8233302 2.49141337 17.98188704 +C 7.15024058 2.42649118 17.26120113 +H 8.23177917 2.99666928 19.02985881 +H 8.02723629 4.31130424 17.86199861 +H 9.22278686 3.0457793 17.55084478 +H 5.0693824 1.82649093 17.55796847 +H 5.96098916 2.23366827 19.04136349 +H 5.42576658 3.51699713 17.95181887 +H 7.64378194 1.18107374 17.2166117 +N -0.20544545 0.02583749 17.06509629 +H -0.7724863 -0.75050747 17.40735319 +H 0.68460049 0.01800312 17.56401233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1347, +label = "NN=[Pt] + vacantX <=> N[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2075e-07,'m^2/(molecule*s)'), n=0.454864, Ea=(98.1276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05683, dn = +|- 0.00712122, dEa = +|- 0.0448492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *1 N u0 p1 c0 {2,S} {6,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 N u0 p1 c0 {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00820391 1.63131581 12.63763187 +Pt 2.81034918 1.64203609 12.62284926 +Pt 5.68997222 1.62502631 12.61761685 +Pt 1.41899165 4.07463967 12.63695984 +Pt 4.26088379 4.07565997 12.59550233 +Pt 7.09001834 4.07518271 12.59834403 +Pt 2.84237212 6.52798789 12.58311834 +Pt 5.67524452 6.52549209 12.59567199 +Pt 8.51192405 6.51262681 12.61748668 +Pt 0.01611927 -0.04335296 14.90743404 +Pt 2.87384249 -0.02721875 14.91789119 +Pt 5.69430568 -0.02736542 14.92932454 +Pt 1.55219726 2.36422475 15.02754054 +Pt 4.28426517 2.41590583 14.91751162 +Pt 7.06049496 2.40778469 15.01840908 +Pt 2.86854948 4.89833873 14.90713154 +Pt 5.65258408 4.90066543 14.94678022 +Pt 8.51441006 4.92777612 15.01730322 +N 9.54961223 2.65162257 16.96329621 +N 7.66737567 3.73694474 16.27492616 +H 9.32070739 1.81550899 17.49395664 +H 10.15884735 3.26946596 17.49241616 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1348, +label = "CN[Pt] + O=C[Pt] <=> CN=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96418e-13,'m^2/(molecule*s)'), n=1.72315, Ea=(185.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01445, dn = +|- 0.00184796, dEa = +|- 0.0116384 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02251808 1.65502217 12.66433736 +Pt 2.81642801 1.62819195 12.55672491 +Pt 5.69220435 1.65278913 12.59713453 +Pt 1.43570505 4.09798613 12.59302892 +Pt 4.27628061 4.1064103 12.59760629 +Pt 7.10659257 4.10333554 12.62684003 +Pt 2.85068238 6.55186532 12.59590386 +Pt 5.66984268 6.50871159 12.66548239 +Pt 8.51444906 6.55244891 12.59836051 +Pt 0.05908081 0.03105864 14.95381713 +Pt 2.88065667 0.03302564 14.93052079 +Pt 5.73561731 0.0544357 14.91754619 +Pt 1.46626981 2.4847681 14.9309047 +Pt 4.2115035 2.43568128 14.82939248 +Pt 7.15760726 2.48010038 15.05758138 +Pt 2.90566705 4.94101063 14.91365747 +Pt 5.71954514 4.94682822 15.06359808 +Pt 8.6557764 5.00738475 14.94864695 +N 6.37544634 3.67069505 16.50777958 +C 5.6181901 3.20968743 17.67404987 +H 5.33144303 4.07668403 18.27761038 +H 4.70820438 2.66759567 17.38968742 +H 6.25590355 2.54492964 18.26529065 +H 7.63177676 4.39675083 17.00964207 +O 9.50037465 4.64088321 17.96572734 +C 8.52970396 5.1043705 17.38380012 +H 8.19178625 6.15252783 17.53993588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1349, +label = "OC[Pt] + O=C(O)[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97311e-19,'m^2/(molecule*s)'), n=2.68879, Ea=(164.119,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02385, dn = +|- 0.00303659, dEa = +|- 0.0191244 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00533429 1.58990165 12.61314696 +Pt 2.83292611 1.61011086 12.5786416 +Pt 5.66820782 1.60553836 12.59558492 +Pt 1.41662294 4.05870645 12.57502385 +Pt 4.27040708 4.06836595 12.63156935 +Pt 7.05933124 4.06579186 12.63644702 +Pt 2.8500366 6.5174465 12.61991224 +Pt 5.65114351 6.50212841 12.6498605 +Pt 8.49673804 6.50971021 12.58244564 +Pt -0.02491402 -0.04206619 15.09587493 +Pt 2.83684477 -0.04797609 14.89086418 +Pt 5.64980926 -0.06238103 14.91361496 +Pt 1.41874284 2.39280928 14.9163989 +Pt 4.2352101 2.37157792 14.90900492 +Pt 7.09517629 2.36839196 14.9251315 +Pt 2.81562637 4.83217571 14.89831209 +Pt 5.67706645 4.81368303 15.1093504 +Pt 8.51704146 4.84050891 14.91141239 +O 5.12298408 3.97924289 17.82916774 +C 5.739415 4.91607238 17.07670197 +H 6.60842358 5.38416636 17.55274928 +H 4.93958955 6.15644563 17.14498768 +H 5.39633613 4.05392666 18.759867 +O -1.18859521 -0.6263114 17.80025078 +O 0.62445791 0.79001293 17.88463559 +C 0.04903411 -0.15967261 17.3611772 +H -1.51330985 0.0286862 18.44373847 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1350, +label = "CC(=O)[Pt] + vacantX <=> O=CC[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51385e-12,'m^2/(molecule*s)'), n=1.13105, Ea=(211.837,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08435, dn = +|- 0.010433, dEa = +|- 0.0657067 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0046176 1.61974329 12.59229462 +Pt 2.82239717 1.61920383 12.58792362 +Pt 5.6535858 1.62660017 12.58572738 +Pt 1.40461342 4.07604104 12.58281044 +Pt 4.2540301 4.08485257 12.62796937 +Pt 7.04543895 4.0920562 12.63273181 +Pt 2.82999662 6.5316605 12.60050526 +Pt 5.65336381 6.5017676 12.65509069 +Pt 8.48425194 6.53067043 12.59512478 +Pt -0.01495274 -0.00658763 14.9490899 +Pt 2.82096845 -0.00893873 14.93486827 +Pt 5.64430589 -0.01787904 14.91721111 +Pt 1.40313379 2.43300608 14.91642151 +Pt 4.22267299 2.41937465 14.90938968 +Pt 7.0639934 2.41496224 14.89533907 +Pt 2.80336698 4.87877264 14.90741269 +Pt 5.65052687 4.87920745 15.21775352 +Pt 8.49060079 4.89008664 14.90179159 +O 7.27504614 4.23172497 17.67724334 +C 4.85782883 4.35437091 17.98022316 +C 6.1154934 4.20975974 17.39320422 +H 3.97083847 3.9547597 17.50966333 +H 4.8520423 4.53391124 19.05896224 +H 4.89852197 5.45700596 16.64040888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1351, +label = "NC[Pt] + CC=[Pt] <=> NC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.59527e-18,'m^2/(molecule*s)'), n=2.29686, Ea=(104.979,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01925, dn = +|- 0.00245709, dEa = +|- 0.0154747 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00702526 1.62602008 12.63845857 +Pt 2.82623698 1.65475834 12.58321906 +Pt 5.65777877 1.65432457 12.59509277 +Pt 1.41242929 4.10442497 12.57652079 +Pt 4.25998474 4.11685983 12.63975693 +Pt 7.05417642 4.11987846 12.62792789 +Pt 2.84789543 6.56606659 12.63969636 +Pt 5.64131023 6.54952673 12.65933957 +Pt 8.49160987 6.55259842 12.57866527 +Pt -0.02459778 0.05463797 15.13482412 +Pt 2.83477993 0.03345562 14.88920664 +Pt 5.62547843 0.03206859 14.9081017 +Pt 1.41386379 2.50756423 14.91249956 +Pt 4.22446412 2.47292449 14.92395111 +Pt 7.05454271 2.50644612 14.91410548 +Pt 2.79459603 4.92438746 14.92080851 +Pt 5.65295712 4.91920045 15.14691557 +Pt 8.49300517 4.93716953 14.92097331 +N 5.07469796 4.09438143 18.01086158 +C 5.6473457 5.08172314 17.22089733 +H 6.62998214 5.37216315 17.59696766 +H 4.99499969 6.06837483 17.24937143 +H 5.69638181 3.5357013 18.57775925 +H 4.29438168 3.57956392 17.62307542 +C -1.00632012 0.05403327 18.05955538 +C 0.12314084 0.10908605 17.07936157 +H -1.44030071 1.0636488 18.10318656 +H -1.80522287 -0.62510229 17.76093557 +H -0.64918611 -0.19781055 19.06444317 +H 1.02886665 0.59272947 17.45461911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1352, +label = "NC#[Pt] + O[Pt] <=> O=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9694e-13,'m^2/(molecule*s)'), n=1.11042, Ea=(151.883,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08341, dn = +|- 0.0103221, dEa = +|- 0.0650082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 X u0 p0 c0 {5,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02630261 1.64805139 12.62253861 +Pt 2.81722998 1.63852421 12.58226067 +Pt 5.66375333 1.64744595 12.62358367 +Pt 1.41295568 4.05266371 12.66175463 +Pt 4.23307501 4.09189796 12.59210198 +Pt 7.06568009 4.07337111 12.62641487 +Pt 2.85788766 6.55333972 12.65957268 +Pt 5.65124116 6.54310194 12.5809956 +Pt 8.50966295 6.52598999 12.56313807 +Pt -0.0757626 -1.063e-05 14.97238618 +Pt 2.86413132 -0.02414167 14.85017134 +Pt 5.60188495 0.00362573 14.93253882 +Pt 1.36916908 2.5137742 14.97965981 +Pt 4.17478543 2.4724384 14.908074 +Pt 6.92798985 2.5299029 15.08652268 +Pt 2.79159589 4.92172757 14.94694439 +Pt 5.60552059 4.94591241 14.90950635 +Pt 8.4531195 4.94554657 14.9367809 +N 6.35527698 2.76070506 17.93914627 +C 7.16839073 2.34476245 17.0028169 +H 5.47849251 3.2393052 17.73766517 +H 6.57814405 2.60606318 18.9157606 +O 0.85123604 1.13669336 16.50147694 +H -0.07224137 1.65256548 16.9893443 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1353, +label = "[Pt]C=CC=[Pt] + O=[Pt] <=> [Pt]C=CC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84548e-08,'m^2/(molecule*s)'), n=0.644654, Ea=(123.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01857, dn = +|- 0.00237013, dEa = +|- 0.014927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {3,D} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 X u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07963081 1.67022652 12.64771419 +Pt 2.7738126 1.59806575 12.61719773 +Pt 5.62626978 1.64659285 12.68367032 +Pt 1.41319186 4.07011381 12.57136226 +Pt 4.17869916 4.14558881 12.70623154 +Pt 6.9869213 4.07964303 12.56009262 +Pt 2.79797804 6.55469556 12.60050807 +Pt 5.63715152 6.53941722 12.65579387 +Pt 8.47630454 6.58314626 12.5851272 +Pt 0.01324235 0.08406571 14.89541812 +Pt 2.87134991 -0.03972888 15.15055059 +Pt 5.72647711 0.19139955 14.96199433 +Pt 1.39086885 2.43999312 14.94084333 +Pt 4.09933395 2.44877796 14.90970564 +Pt 7.09037001 2.55990138 15.17354833 +Pt 2.6895992 4.95532949 15.07746459 +Pt 5.44470967 4.9032095 15.08434139 +Pt 8.41036739 4.86359979 14.70871428 +C 6.64115734 5.03345481 17.01249064 +C 7.72547639 5.7573815 16.39342021 +C 6.29546552 3.68397777 16.6627399 +H 6.12512048 5.48973433 17.85936298 +H 5.63565459 3.15208008 17.34574128 +H 9.01793405 5.97711811 16.73649292 +O 10.25389271 6.20408813 16.51391127 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1354, +label = "CC=[Pt] + O=CC=[Pt] <=> CC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.36278e-12,'m^2/(molecule*s)'), n=1.35826, Ea=(93.2671,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00757, dn = +|- 0.000972183, dEa = +|- 0.00612278 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0268382 1.64908314 12.64554993 +Pt 2.81748509 1.59772187 12.62701029 +Pt 5.679264 1.65862912 12.61661573 +Pt 1.38923678 4.08893597 12.63930009 +Pt 4.23361052 4.08008319 12.57229184 +Pt 7.08735445 4.07391158 12.64892773 +Pt 2.83612852 6.53384074 12.58035262 +Pt 5.66536008 6.54454091 12.60441508 +Pt 8.48336742 6.538198 12.60634943 +Pt 0.01754706 -0.00485388 14.92302294 +Pt 2.83398039 -0.01245388 15.09884043 +Pt 5.71781173 0.03249007 14.86011166 +Pt 1.44851032 2.44789264 14.92620122 +Pt 4.22964623 2.45250514 14.90001716 +Pt 7.09615757 2.47767077 15.14879022 +Pt 2.85064103 4.9073507 14.92437619 +Pt 5.60686441 4.89081579 14.88667423 +Pt 8.56456983 4.95699802 15.04094609 +C 6.10617701 2.06078324 18.02899524 +C 7.14171536 2.57653272 17.08529124 +H 6.21359267 2.51517402 19.0194048 +H 5.08782804 2.19944142 17.66285465 +H 6.27856624 0.98090112 18.14205286 +H 8.13672592 2.70905647 17.51807181 +O 5.98076161 5.72376687 18.27139619 +C 6.70930456 5.30447294 17.40208098 +C 7.72605279 6.02330664 16.57562605 +H 6.8049838 4.1285529 17.25992322 +H 8.41988483 6.56434007 17.23082854 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1355, +label = "C[Pt] + [Pt]C#N <=> CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2134e-13,'m^2/(molecule*s)'), n=1.17358, Ea=(142.154,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00813, dn = +|- 0.00104295, dEa = +|- 0.00656845 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {3,T} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01168225 1.65253334 12.64534188 +Pt 2.83903975 1.64067329 12.57863663 +Pt 5.6822723 1.64707125 12.62312692 +Pt 1.42337233 4.09566533 12.58029027 +Pt 4.26159371 4.10004861 12.576655 +Pt 7.09723195 4.06137277 12.63641409 +Pt 2.8309162 6.55806063 12.61078639 +Pt 5.65567063 6.57152652 12.61433068 +Pt 8.51425879 6.55300536 12.60210654 +Pt 0.14935596 -0.07697865 14.93572489 +Pt 2.90175999 0.0255695 14.93624544 +Pt 5.65116389 0.04549032 15.00128007 +Pt 1.45526704 2.4859199 14.89941718 +Pt 4.21875414 2.49415063 14.89320224 +Pt 7.07831668 2.56649847 15.13978898 +Pt 2.84711098 4.90468917 14.89263677 +Pt 5.70545812 4.92691166 14.8926533 +Pt 8.54615443 4.95126086 14.92373305 +C 6.69473835 2.55808125 17.50526514 +H 5.98567482 1.92242013 18.02705133 +H 6.22462748 3.51460275 17.27943811 +H 7.65061688 2.65468189 18.00402923 +N 7.87532748 0.18543036 16.95471206 +C 7.10681985 0.97794177 16.39334034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1356, +label = "[Pt]=CCC=[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7699e-07,'m^2/(molecule*s)'), n=0.598479, Ea=(101.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02474, dn = +|- 0.00314911, dEa = +|- 0.019833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {11,S} {14,S} +10 N u0 p1 c0 {9,S} {12,S} {13,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02273694 1.64151809 12.66334456 +Pt 2.79309316 1.64577275 12.64835822 +Pt 5.67209326 1.62340306 12.63180648 +Pt 1.40554732 4.04903284 12.63150334 +Pt 4.25573909 4.0741878 12.57946352 +Pt 7.08265997 4.09401852 12.58627377 +Pt 2.82721059 6.53705998 12.61159914 +Pt 5.64328468 6.57108796 12.62120846 +Pt 8.52387035 6.56614666 12.61699063 +Pt -0.02003031 -0.07916964 15.0381717 +Pt 2.88841033 -0.05595234 14.93481189 +Pt 5.71853449 -0.07505065 15.14908476 +Pt 1.45026723 2.39823299 15.06888282 +Pt 4.25908562 2.41134225 14.92434788 +Pt 7.01034517 2.54671674 14.97912683 +Pt 2.85439191 4.82086931 14.8752912 +Pt 5.65513456 4.93199728 14.88870009 +Pt 8.50181656 4.93220042 14.90803944 +C 7.23225335 1.22329757 17.50121667 +C 6.85003107 2.44536938 16.89447392 +C 7.18846245 -0.00108705 16.6569113 +H 7.01648837 1.08796731 18.56774408 +H 8.4938657 1.64141918 17.4644309 +H 6.64075311 3.31762741 17.51412467 +H 7.2141348 -0.91985761 17.24470624 +N 2.08537729 2.74192978 17.85154488 +N 1.27188472 2.20004057 16.99821483 +H 1.94130881 2.5840763 18.84412851 +H 2.88775369 3.28063772 17.52418888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1357, +label = "[Pt]CCC=[Pt] + [Pt]N=O <=> [Pt]=CCC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85139e-07,'m^2/(molecule*s)'), n=0.465758, Ea=(165.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01542, dn = +|- 0.00197103, dEa = +|- 0.0124135 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +13 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01559166 1.624707 12.64232355 +Pt 2.83031611 1.61976503 12.57254911 +Pt 5.68496279 1.62396613 12.64517763 +Pt 1.40994692 4.06495071 12.56334165 +Pt 4.27785176 4.08474494 12.61683674 +Pt 7.06359226 4.09528164 12.61563062 +Pt 2.83461991 6.53498913 12.61908702 +Pt 5.64982283 6.52365961 12.68339075 +Pt 8.52209794 6.55990922 12.62057405 +Pt -0.03985435 -0.06106159 15.08801235 +Pt 2.85585596 -0.02448105 14.93632151 +Pt 5.68594711 -0.06188215 15.12123345 +Pt 1.46618643 2.38973546 14.92437988 +Pt 4.23831996 2.37601605 14.89684995 +Pt 7.16000091 2.4558753 14.98107853 +Pt 2.79938388 4.79331495 14.85434736 +Pt 5.63285315 4.91098851 15.09002043 +Pt 8.51927864 4.90207884 14.87533629 +C 7.14689739 1.09923743 17.59634087 +C 7.38176059 2.40982175 16.91308185 +C 7.08659421 -0.07528318 16.63820864 +H 7.93342244 0.91285295 18.3456114 +H 6.20141054 1.12800255 18.16659382 +H 8.03134829 3.12709953 17.42052574 +H 6.11427469 3.56372812 17.24014124 +H 7.07471723 -1.02721746 17.17579008 +O 5.47070033 5.27485969 18.0061471 +N 5.60076113 4.52257337 17.05132378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1358, +label = "C=C=C=[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00851e-06,'m^2/(molecule*s)'), n=0.762558, Ea=(149.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03316, dn = +|- 0.00420344, dEa = +|- 0.0264732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01131517 1.62248557 12.60460455 +Pt 2.83962039 1.64640786 12.61958712 +Pt 5.65469107 1.63793704 12.60783743 +Pt 1.4037359 4.09702216 12.58413013 +Pt 4.24996715 4.09487285 12.62516781 +Pt 7.05904083 4.15015485 12.57510068 +Pt 2.83139973 6.55796577 12.63163438 +Pt 5.61554848 6.54343894 12.72074031 +Pt 8.49900201 6.58229698 12.63805311 +Pt -0.05913243 0.05116323 15.21808519 +Pt 2.79384161 0.01397485 14.96317361 +Pt 5.6403476 -0.01611041 15.05248711 +Pt 1.41937311 2.46026329 14.91711843 +Pt 4.2020079 2.43092131 15.02577604 +Pt 7.15118764 2.57168705 14.81738461 +Pt 2.79251011 4.88367888 14.89425092 +Pt 5.62362558 4.96835754 15.14785348 +Pt 8.50076408 4.9622073 14.91448145 +C 5.86765394 2.96136298 18.71259437 +C 5.99730099 2.66166475 17.42050651 +C 5.7149123 3.16783201 16.15733393 +H 6.22716154 2.29748497 19.4908612 +H 5.38795414 3.88911392 19.01619793 +O 7.69517128 -1.45509929 18.21431746 +C 6.81586919 -0.72521068 17.78257915 +C 6.93578478 0.18344768 16.59940737 +H 5.8275668 -0.65012318 18.28351741 +H 6.59812135 1.37289285 17.12322739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1359, +label = "C=[Pt] + O[Pt] <=> O=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83157e-13,'m^2/(molecule*s)'), n=1.27034, Ea=(112.857,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02508, dn = +|- 0.00319108, dEa = +|- 0.0200973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *2 X u0 p0 c0 {4,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02822306 1.6066591 12.6915047 +Pt 2.8212318 1.60180863 12.54432807 +Pt 5.69353001 1.60801154 12.61347403 +Pt 1.45480579 4.05994328 12.58526773 +Pt 4.25963845 4.08118525 12.61718121 +Pt 7.09223694 4.051815 12.60901098 +Pt 2.84826236 6.51327895 12.64056095 +Pt 5.65322746 6.49863333 12.65829705 +Pt 8.51526669 6.5367008 12.57964507 +Pt 0.17554644 -0.07370406 15.1138407 +Pt 2.88690081 -0.04316917 14.89795733 +Pt 5.64842462 0.00534086 14.99686289 +Pt 1.50013719 2.39094785 14.91179854 +Pt 4.24450891 2.3735675 14.82054998 +Pt 7.20058927 2.40331122 15.12126104 +Pt 2.93045186 4.74648654 15.07563091 +Pt 5.78056123 4.83782859 15.04897414 +Pt 8.6184943 4.891882 14.83897467 +C 6.37367404 3.69036446 16.65567149 +H 5.54055504 3.30075759 17.23817155 +H 7.10654641 4.20710695 17.27387103 +O 7.08194999 -0.87005409 16.17393324 +H 7.18630278 2.30872083 16.73006507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1360, +label = "O=CC[Pt] + ON=[Pt] <=> ON[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.60066e-16,'m^2/(molecule*s)'), n=2.73291, Ea=(122.886,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02967, dn = +|- 0.00376728, dEa = +|- 0.0237262 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01260914 1.60721225 12.58447832 +Pt 2.83766256 1.60172863 12.59250568 +Pt 5.66746706 1.62050827 12.58529197 +Pt 1.42856694 4.12429259 12.5431084 +Pt 4.26788258 4.08432893 12.6191878 +Pt 7.08090106 4.08271969 12.60591345 +Pt 2.87201055 6.55916551 12.66515513 +Pt 5.6755781 6.50056317 12.64871254 +Pt 8.4700879 6.55907492 12.65964891 +Pt 0.02423379 -0.0445738 15.04262101 +Pt 2.83106727 -0.06700921 15.09590978 +Pt 5.67061015 -0.04084217 14.94988188 +Pt 1.43927646 2.51453869 14.81996324 +Pt 4.23524868 2.37280496 14.8897285 +Pt 7.12253923 2.37130864 14.87353172 +Pt 2.84072345 4.86753516 14.92011274 +Pt 5.69307961 4.71511708 15.07758137 +Pt 8.53894388 4.86902878 14.90679613 +O 3.99371169 5.07078661 18.41209773 +C 5.9457062 4.27682783 17.14399018 +C 5.00964203 5.19989637 17.79321939 +H 6.97897969 4.52533143 17.38285199 +H 5.6992071 3.23591489 17.37168173 +H 5.4036676 6.39903421 17.38903958 +O 5.6051798 8.44185294 17.55831163 +N 5.63052237 7.40707785 16.61435665 +H 5.62025849 9.28260364 17.02681934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1361, +label = "CN=[Pt] + C=C=[Pt] <=> N#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.21769e-07,'m^2/(molecule*s)'), n=0.62475, Ea=(434.153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10069, dn = +|- 0.0123601, dEa = +|- 0.0778439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,D} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02752804 1.65294958 12.64935545 +Pt 2.83147438 1.6375697 12.57385093 +Pt 5.69005088 1.65214288 12.64749655 +Pt 1.40885959 4.08894257 12.60381498 +Pt 4.25244124 4.08959863 12.60292738 +Pt 7.07803715 4.06658346 12.64211807 +Pt 2.83085486 6.53590626 12.58200734 +Pt 5.65616016 6.53365835 12.59742214 +Pt 8.50059363 6.53346241 12.59823346 +Pt -0.00516262 -0.01592234 14.90116527 +Pt 2.83211923 0.03608853 14.91172606 +Pt 5.66906742 -0.01446427 14.90293641 +Pt 1.44475721 2.42393483 14.9207573 +Pt 4.22048416 2.42454194 14.92000481 +Pt 7.07945061 2.29970502 15.35341326 +Pt 2.83113229 4.88736204 14.91910463 +Pt 5.59432335 4.93778261 14.95289565 +Pt 8.5627013 4.94077926 14.95520536 +N 7.07849796 4.27302488 16.07076023 +C 7.07579206 4.23919887 18.0352421 +H 8.01011472 3.95900156 18.51423659 +H 7.04627677 5.32077137 17.90674171 +H 6.17121532 3.91962089 18.54694682 +C 7.07315003 1.396581 18.33074975 +C 7.075222 2.22743379 17.30831313 +H 7.06547709 1.72778668 19.36399796 +H 7.08517403 0.3248165 18.1410834 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1362, +label = "[Pt]CCC#[Pt] + O=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05988e-08,'m^2/(molecule*s)'), n=0.732899, Ea=(165.069,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0186, dn = +|- 0.00237375, dEa = +|- 0.0149498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02745992 1.67754474 12.64365044 +Pt 2.86026404 1.62535443 12.68367557 +Pt 5.68236956 1.66416783 12.67344296 +Pt 1.41410855 4.09498425 12.59046712 +Pt 4.22712425 4.06628785 12.60649048 +Pt 7.07381147 4.11262675 12.58100668 +Pt 2.79968735 6.5759586 12.63696698 +Pt 5.6577179 6.59215323 12.59013497 +Pt 8.5040412 6.59432262 12.63648511 +Pt -0.030351 0.06293827 14.93027614 +Pt 2.78232336 -0.04496999 15.22409899 +Pt 5.69694497 0.094051 15.17146217 +Pt 1.44489834 2.45322237 14.91956004 +Pt 4.20776078 2.47094607 15.07684383 +Pt 7.16050316 2.56373676 15.07243341 +Pt 2.81727106 4.95411679 14.91014511 +Pt 5.55117977 4.95568313 14.86120033 +Pt 8.57873409 4.96256256 14.89661842 +C 7.01754669 4.65346468 17.37526923 +C 7.01023995 3.14643789 17.00590528 +C 7.04197246 5.44307915 16.08318851 +H 6.14271999 4.92173909 17.98432768 +H 7.90727515 4.86584413 17.98499477 +H 7.54995495 2.5108997 17.71525034 +H 5.76274111 2.70622654 17.18246917 +O 5.34768103 -0.05312518 18.04342973 +C 4.63414603 2.02187577 16.97730825 +C 5.19349882 0.62959878 17.05755336 +H 3.95794478 2.31641269 17.78660407 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1363, +label = "OC[Pt] + N[Pt] <=> OC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94067e-13,'m^2/(molecule*s)'), n=1.65372, Ea=(68.9658,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01766, dn = +|- 0.00225591, dEa = +|- 0.0142076 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00945896 1.63493943 12.58224734 +Pt 2.81662303 1.60977056 12.62875022 +Pt 5.64678628 1.63599864 12.5864089 +Pt 1.41133182 4.08258581 12.5741952 +Pt 4.25677498 4.10595026 12.63625989 +Pt 7.05286671 4.09462979 12.61884886 +Pt 2.81988338 6.53575095 12.58137677 +Pt 5.66537938 6.52618345 12.65634837 +Pt 8.47156696 6.54061675 12.61305394 +Pt -0.0545278 0.00551878 14.89846893 +Pt 2.80297538 0.05686012 15.00925876 +Pt 5.64977363 0.00291578 14.9060362 +Pt 1.35989508 2.48512891 14.92153376 +Pt 4.21456335 2.4630062 14.90834961 +Pt 7.05167869 2.43847796 14.90570845 +Pt 2.76922991 4.90881889 14.92757851 +Pt 5.58626948 4.86422025 15.11783462 +Pt 8.47576673 4.89391755 14.89758776 +O 6.31525833 3.87423203 17.82526539 +C 5.66496781 4.89353095 17.1849586 +H 4.69236278 5.01264565 17.67286542 +H 6.32663777 6.02286737 17.19159694 +H 7.1612731 3.70575931 17.36639066 +N 2.7317103 -0.13040116 17.06572329 +H 2.20164104 0.62525126 17.49995808 +H 3.65783204 -0.15368979 17.49341325 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1364, +label = "NC=[Pt] + N=[Pt] <=> NC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15659e-12,'m^2/(molecule*s)'), n=1.18502, Ea=(107.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02658, dn = +|- 0.00338023, dEa = +|- 0.0212886 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 *2 N u0 p1 c0 {4,D} {8,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00534921 1.62640719 12.64553591 +Pt 2.83761929 1.6272807 12.58117475 +Pt 5.6881457 1.62689565 12.64071529 +Pt 1.41682411 4.0768785 12.58287222 +Pt 4.26297527 4.07687583 12.58048525 +Pt 7.08912762 4.06227443 12.61367097 +Pt 2.84212232 6.53546442 12.60974248 +Pt 5.64988036 6.55668393 12.63782375 +Pt 8.52800054 6.55594709 12.64030652 +Pt 0.04203688 -0.0925858 15.04800975 +Pt 2.85189854 -0.02856662 14.93457296 +Pt 5.67326488 -0.08265078 15.04697348 +Pt 1.44288313 2.4096147 14.90804492 +Pt 4.25075371 2.4090577 14.89909883 +Pt 7.09072795 2.53043616 15.06727336 +Pt 2.84891557 4.79426354 14.88795671 +Pt 5.67949552 4.88555928 14.91717387 +Pt 8.51672617 4.88638262 14.92479382 +N 6.10683109 2.49075322 17.83824625 +C 7.11205442 2.18916211 17.02408725 +H 6.1694716 2.32145208 18.8329797 +H 5.19454593 2.71231023 17.45710187 +H 8.06225739 2.01765579 17.5189755 +N 7.1072644 0.06533627 16.49732089 +H 7.09438798 -0.76425269 17.10791602 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1365, +label = "[Pt]=CCC=[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00133e-08,'m^2/(molecule*s)'), n=0.473355, Ea=(125.793,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01066, dn = +|- 0.00136592, dEa = +|- 0.00860255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *4 N u0 p1 c0 {11,S} {15,D} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {14,S} {15,S} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01679958 1.62407442 12.64460546 +Pt 2.81938108 1.63217023 12.61242862 +Pt 5.6818945 1.62421257 12.64050031 +Pt 1.37617551 4.03464238 12.64764547 +Pt 4.25116918 4.08707898 12.56432738 +Pt 7.07997437 4.07565883 12.60179562 +Pt 2.76550982 6.51693344 12.57278509 +Pt 5.6662857 6.55665927 12.61898392 +Pt 8.46171265 6.59450071 12.73228775 +Pt -0.09395117 -0.16304243 14.87723637 +Pt 2.83081383 0.01719605 15.17416932 +Pt 5.69392941 -0.03701472 15.20756552 +Pt 1.46401036 2.45229526 15.05179376 +Pt 4.29744522 2.44951376 14.87012905 +Pt 7.0661721 2.51454948 15.03301689 +Pt 2.81741527 4.80560892 14.86004386 +Pt 5.67163448 4.91192828 14.89444194 +Pt 8.48883184 4.94345096 14.94110019 +C 7.67413252 1.04475868 17.44964772 +C 7.36750389 2.34364903 16.91924981 +C 7.24986568 -0.11770528 16.59608007 +H 7.51093416 0.92216155 18.52845831 +H 8.89154235 1.01854336 17.28621836 +H 7.36648615 3.21104775 17.57965605 +H 7.22617097 -1.05492769 17.15574823 +N 1.8825476 1.17127231 16.6138978 +C 2.70632701 1.64132588 17.73103142 +H 3.66133262 2.08363628 17.42315071 +H 2.14056741 2.39428413 18.29639563 +H 2.91013253 0.78934056 18.39136431 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1366, +label = "CC(C)=[Pt] + CN=[Pt] <=> CN[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49491e-07,'m^2/(molecule*s)'), n=0.586993, Ea=(142.636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01646, dn = +|- 0.00210333, dEa = +|- 0.0132467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {10,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01089931 1.64014357 12.60016583 +Pt 2.80791501 1.61189691 12.55234843 +Pt 5.66746935 1.63278022 12.59856581 +Pt 1.41295827 4.08511797 12.58694525 +Pt 4.25936261 4.11666454 12.60248392 +Pt 7.06860748 4.06591695 12.71320516 +Pt 2.81591156 6.55027452 12.6160344 +Pt 5.70041611 6.48299331 12.61633572 +Pt 8.53920964 6.55220799 12.67054183 +Pt 0.06847808 -0.05354315 14.84224049 +Pt 2.82258948 0.00863007 14.93475724 +Pt 5.62360968 0.05590025 15.14557142 +Pt 1.4093432 2.45583724 14.91738468 +Pt 4.14959293 2.47645606 14.78599286 +Pt 7.10814223 2.42496954 15.02690819 +Pt 2.79216698 4.92346144 14.91376169 +Pt 5.64810017 4.87022052 15.23586495 +Pt 8.50779045 4.91624295 14.93891368 +C 6.56543916 5.31638123 18.06079199 +C 4.95692757 3.41760571 17.73622783 +C 5.67336293 4.50461735 17.16610938 +H 5.98957269 6.19039654 18.39803143 +H 7.4555407 5.69617394 17.56124162 +H 6.84924789 4.74644934 18.95310896 +H 4.97672617 3.36196043 18.82843205 +H 3.97457925 3.19155802 17.31457948 +H 5.56067925 2.39473998 17.28034172 +N 6.34090484 1.33758043 16.60391813 +C 7.207618 0.80434293 17.65977856 +H 7.64695543 1.6433579 18.21413659 +H 6.59819642 0.20347644 18.34620888 +H 8.02290892 0.17748523 17.27711282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1367, +label = "CCC#[Pt] + C#[Pt] <=> CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68602e-06,'m^2/(molecule*s)'), n=0.0415589, Ea=(211.845,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07972, dn = +|- 0.00988149, dEa = +|- 0.0622334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 C u0 p0 c0 {11,S} {12,T} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01900955 1.63735556 12.66782977 +Pt 2.85312642 1.6421654 12.60222074 +Pt 5.66366975 1.64494581 12.62196757 +Pt 1.41555462 4.09050407 12.56382116 +Pt 4.2658546 4.08790443 12.6346622 +Pt 7.06057901 4.08901325 12.6306323 +Pt 2.86612603 6.55658213 12.63117226 +Pt 5.64819612 6.52382516 12.6671849 +Pt 8.49634899 6.53668845 12.56611744 +Pt -0.0170405 -0.01180496 15.15810854 +Pt 2.84683271 -0.00142539 14.89466415 +Pt 5.63571315 -0.04524541 14.88901293 +Pt 1.46911644 2.46125974 14.89616897 +Pt 4.19069054 2.40052262 15.03583168 +Pt 7.22076127 2.38162697 15.01732214 +Pt 2.79507186 4.89523829 14.88848728 +Pt 5.67689596 4.96731514 15.16131614 +Pt 8.5107879 4.90888192 14.89363692 +C 6.50022232 2.69647396 17.1018036 +C 4.53344055 6.13323293 17.82533466 +C 5.63519597 3.1993797 16.1106568 +H 6.27836404 1.74757969 17.57800864 +H 7.1520893 3.3716418 17.6480157 +H 4.91259876 6.15926801 18.84712608 +H 3.82693312 5.33638188 17.61599788 +H 5.45339111 5.50057065 16.81068397 +C 0.27192876 -0.0458561 17.0910409 +H 0.71937712 0.85073516 17.52150806 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1368, +label = "CCC=[Pt] + C#[Pt] <=> C=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.64912e-09,'m^2/(molecule*s)'), n=-0.117662, Ea=(295.655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05799, dn = +|- 0.00726239, dEa = +|- 0.0457384 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02028842 1.65926126 12.65767338 +Pt 2.81834089 1.6081692 12.61737222 +Pt 5.69658351 1.65244763 12.61698334 +Pt 1.44461539 4.08515878 12.56170857 +Pt 4.266877 4.10538404 12.58559751 +Pt 7.08832699 4.09157084 12.61736634 +Pt 2.84486516 6.55185714 12.59459839 +Pt 5.67859236 6.54628892 12.66785557 +Pt 8.48562059 6.5796468 12.62153944 +Pt -3.546e-05 0.02802937 14.95146343 +Pt 2.88323713 0.01561344 15.13190215 +Pt 5.73513382 0.03533369 14.93281258 +Pt 1.43902285 2.49680835 14.93282393 +Pt 4.2341605 2.45037827 14.84531468 +Pt 7.12193215 2.51874941 15.18393246 +Pt 2.87515123 4.92592587 14.92001366 +Pt 5.67645893 4.85863408 15.00419078 +Pt 8.61730504 4.92821204 14.83157131 +C 7.19500995 4.48296042 17.63007943 +C 6.94455145 4.165412 19.09821662 +C 6.31895757 3.78202675 16.66614372 +H 8.25857917 4.46436323 17.36305438 +H 6.975599 5.69201095 17.44896745 +H 7.17520644 3.11671191 19.30883004 +H 5.89810117 4.34034014 19.36139139 +H 7.57184146 4.78610599 19.74183901 +H 5.45472284 3.31629465 17.14861747 +C 2.71100541 -0.20700434 16.94950901 +H 2.95338351 0.48585805 17.77455491 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1369, +label = "CO[Pt] + N=[Pt] <=> O=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43882e-10,'m^2/(molecule*s)'), n=0.547648, Ea=(286.788,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09596, dn = +|- 0.011805, dEa = +|- 0.0743477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00701863 1.63947413 12.58565077 +Pt 2.81931261 1.65838486 12.57012694 +Pt 5.64374091 1.62348774 12.59685017 +Pt 1.39451178 4.11873623 12.64239413 +Pt 4.26323601 4.15770345 12.62164526 +Pt 7.05617764 4.09000733 12.5882342 +Pt 2.7874165 6.57446435 12.66864943 +Pt 5.66473423 6.57273114 12.64913768 +Pt 8.48241672 6.53689648 12.61492947 +Pt -0.02951825 -0.02071782 14.95163385 +Pt 2.78429777 0.08077232 14.9310298 +Pt 5.6563627 -0.09433162 15.08883853 +Pt 1.39914328 2.42301781 14.92896225 +Pt 4.23222205 2.52039706 14.85486647 +Pt 7.04954901 2.34807229 14.87571095 +Pt 2.84111934 4.87922661 14.96836171 +Pt 5.63528071 4.88612248 15.04220287 +Pt 8.52627077 4.75056062 14.93703627 +O 7.16254923 4.93501181 16.42685383 +C 7.57710624 6.17036021 18.16111625 +H 8.47727451 6.65186299 18.51091389 +H 6.66910868 6.75295531 18.14930733 +H 7.48383057 5.13416271 18.44830617 +N 4.13786769 0.11420502 16.42177789 +H 4.19074781 0.98613947 16.96558008 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1370, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.41323e-08,'m^2/(molecule*s)'), n=0.429872, Ea=(117.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03745, dn = +|- 0.00473705, dEa = +|- 0.0298338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03844644 1.60722814 12.5860714 +Pt 2.8668135 1.63355856 12.61964692 +Pt 5.66511963 1.63110351 12.59446753 +Pt 1.42696609 4.09020904 12.58123094 +Pt 4.26425396 4.09120295 12.62837069 +Pt 7.07434205 4.10000505 12.62006414 +Pt 2.84240731 6.54816051 12.630266 +Pt 5.63484641 6.51179769 12.71509661 +Pt 8.50933345 6.5520776 12.62379869 +Pt 0.06444996 -0.01680098 15.15428937 +Pt 2.82324978 -0.01462146 14.94257871 +Pt 5.59342201 -0.04435899 15.0407944 +Pt 1.47571254 2.47250088 14.89823034 +Pt 4.24126076 2.44271188 15.03334706 +Pt 7.17480851 2.4773555 14.84928091 +Pt 2.82138467 4.89822587 14.91538886 +Pt 5.66982572 4.93041555 15.2153865 +Pt 8.52541947 4.9184424 14.90322714 +N 5.94069077 2.72861201 17.43656733 +C 5.54455814 3.26912263 16.31971817 +H 6.3975736 3.31740064 18.1304372 +H 6.52604947 1.59552581 17.08537448 +N 7.00834039 0.85460604 16.11114888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1371, +label = "NC=[Pt] + ON[Pt] <=> NC[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42172e-19,'m^2/(molecule*s)'), n=2.68482, Ea=(81.8805,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158812, dEa = +|- 0.0100019 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02393986 1.6252087 12.6885126 +Pt 2.82410601 1.63960334 12.57924617 +Pt 5.68091797 1.64798315 12.63056372 +Pt 1.41185056 4.08556224 12.57955747 +Pt 4.24793363 4.09359672 12.58724322 +Pt 7.08454564 4.05986758 12.62821314 +Pt 2.83945853 6.54969212 12.62556055 +Pt 5.64486774 6.55971062 12.6212091 +Pt 8.49196992 6.54086085 12.57340622 +Pt 0.0437151 -0.03904449 15.0524547 +Pt 2.87068433 0.00999157 14.91220294 +Pt 5.64589675 -0.00881905 14.91224617 +Pt 1.42776341 2.4694355 14.90800057 +Pt 4.22335718 2.45980042 14.8971115 +Pt 7.04704357 2.50621317 15.1538943 +Pt 2.81975858 4.88841908 14.90996473 +Pt 5.67202867 4.91307719 14.89580726 +Pt 8.51275757 4.92870485 14.91593666 +N 5.76270822 2.3312595 17.83160812 +C 6.88552445 2.72294027 17.17823799 +H 5.37031473 2.87825844 18.58486765 +H 5.20251021 1.56606953 17.47949826 +H 7.29696886 3.64055065 17.60519694 +O 0.17652805 1.00334556 17.76748063 +N -0.04270502 -0.08996442 17.06268186 +H -0.82794585 -0.63433168 17.43906544 +H -0.59103845 1.8326741 17.42602701 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1372, +label = "O=CC[Pt] + O=[Pt] <=> O=CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09147e-13,'m^2/(molecule*s)'), n=1.78185, Ea=(123.457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02905, dn = +|- 0.00368905, dEa = +|- 0.0232336 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00199828 1.60536459 12.64226216 +Pt 2.82026925 1.6341714 12.58368925 +Pt 5.64851382 1.65149184 12.57988247 +Pt 1.43897358 4.09405683 12.63958594 +Pt 4.24256278 4.10763859 12.64012425 +Pt 7.06200574 4.09107111 12.6009511 +Pt 2.81322013 6.54552438 12.58399411 +Pt 5.6397235 6.52696507 12.63881843 +Pt 8.46823048 6.53865361 12.57955675 +Pt -0.07615133 0.07784521 14.9752218 +Pt 2.7820571 0.03562523 14.91386922 +Pt 5.55408514 0.0558769 14.8703539 +Pt 1.38381082 2.46710128 14.94335126 +Pt 4.19004085 2.46673767 14.90627789 +Pt 7.0520239 2.45162296 14.92498685 +Pt 2.7198411 4.92612046 14.97677727 +Pt 5.76150866 4.82948272 15.01052095 +Pt 8.47306964 4.91454463 14.91792804 +O 6.88326023 5.30623424 18.97428878 +C 5.60027036 4.87453916 17.03435755 +C 6.55319369 5.65064029 17.8487262 +H 5.34662269 3.91861407 17.49914748 +H 4.45344343 5.60854604 16.90679301 +H 6.93968576 6.59898613 17.40192798 +O 3.46403274 6.17006778 16.48341129 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1373, +label = "OCO[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.6434e-11,'m^2/(molecule*s)'), n=0.498093, Ea=(44.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00999, dn = +|- 0.00128033, dEa = +|- 0.00806346 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02461107 1.61630497 12.70218085 +Pt 2.83267503 1.61823577 12.58287206 +Pt 5.68238853 1.62666807 12.620163 +Pt 1.4238078 4.06676733 12.5791917 +Pt 4.25962662 4.07381958 12.58613236 +Pt 7.09385495 4.06037574 12.60259282 +Pt 2.85404293 6.53164345 12.62089031 +Pt 5.65383425 6.54195108 12.6284825 +Pt 8.50111294 6.52354114 12.57077959 +Pt 0.09694418 -0.08959078 15.0472944 +Pt 2.906138 -0.04166678 14.92394947 +Pt 5.67317199 -0.06307131 14.89808482 +Pt 1.48166658 2.4284101 14.92350436 +Pt 4.25586122 2.41164282 14.89973173 +Pt 7.12634687 2.3914401 15.05486904 +Pt 2.85420576 4.84364454 14.90693203 +Pt 5.71093347 4.84536312 14.89236416 +Pt 8.5440538 4.87481936 14.9076919 +O 6.60762518 2.05008267 19.27484032 +O 6.85124616 2.72146796 17.09557755 +C 6.61372594 1.67723497 17.91846631 +H 5.6777605 1.12097081 17.71237643 +H 7.46022603 0.86563469 17.72698681 +H 7.17348971 2.83362023 19.36114327 +N 0.05758368 -0.124967 17.07215076 +H -0.17211706 -1.04481711 17.45014367 +H 0.94113886 0.17373082 17.48772391 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1374, +label = "CC(O)=[Pt] + NC=[Pt] <=> NC#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.81971e-13,'m^2/(molecule*s)'), n=1.65276, Ea=(127.956,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.0023525, dEa = +|- 0.014816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 *4 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03003037 1.63154181 12.65836882 +Pt 2.81888656 1.64172688 12.58346963 +Pt 5.67624047 1.63525824 12.65528062 +Pt 1.39469931 4.08257159 12.57592763 +Pt 4.25207121 4.08539854 12.57317172 +Pt 7.06923027 4.07416906 12.61838828 +Pt 2.82448425 6.55078549 12.60967807 +Pt 5.63585463 6.57146394 12.63314272 +Pt 8.50952175 6.57602131 12.63501904 +Pt -0.02240297 -0.05316834 15.10023647 +Pt 2.81625324 0.01524682 14.94507679 +Pt 5.66404625 -0.02857248 15.09613303 +Pt 1.39473621 2.43218281 14.90462506 +Pt 4.22392277 2.43878351 14.89088137 +Pt 7.06130025 2.60999945 15.10026573 +Pt 2.8190583 4.82084819 14.85088195 +Pt 5.64147859 4.94391477 14.91418715 +Pt 8.48588357 4.94687951 14.90420176 +O 8.23660598 2.84219089 17.74747753 +C 5.83729338 2.61125646 17.96317311 +C 7.0813891 2.42321037 17.12353031 +H 5.56308149 3.67124796 17.96110073 +H 4.99988862 2.0439671 17.55614411 +H 6.01479528 2.28975143 18.9994848 +H 8.07746604 2.9288736 18.7043317 +N 6.9275978 -0.93386951 17.6645159 +C 7.02638245 -0.11722329 16.56816496 +H 7.76326391 -1.07196934 18.22130155 +H 6.32538098 -1.7457332 17.58510394 +H 7.19032185 1.10000953 17.0179155 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1375, +label = "CCC=[Pt] + O=C=C=[Pt] <=> CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63046e-14,'m^2/(molecule*s)'), n=1.83944, Ea=(155.084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03565, dn = +|- 0.00451316, dEa = +|- 0.0284238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *1 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00101175 1.64822507 12.7044789 +Pt 2.88020416 1.60465937 12.62162753 +Pt 5.73155086 1.66279016 12.65915426 +Pt 1.43175788 4.0980659 12.58374664 +Pt 4.26024819 4.06888485 12.56972948 +Pt 7.11622154 4.09471362 12.62761159 +Pt 2.87618469 6.57470335 12.63653721 +Pt 5.67619685 6.59074836 12.58309645 +Pt 8.5460076 6.54672431 12.64846375 +Pt -0.02309588 0.1382356 15.17299922 +Pt 2.91820432 -0.013539 15.05318218 +Pt 5.73385369 0.07880658 14.97090267 +Pt 1.52187913 2.46232676 14.89332418 +Pt 4.28722861 2.45689501 14.93961872 +Pt 7.08645588 2.6780115 15.30524132 +Pt 2.86059416 4.9295475 14.90211881 +Pt 5.53589408 4.96048943 14.78747909 +Pt 8.67278044 4.90403985 15.02643432 +C 8.38416241 3.67815686 17.95192741 +C 9.15247867 4.81393502 18.64954899 +C 7.80196079 4.06917775 16.62347013 +H 9.04198267 2.81196437 17.79993884 +H 7.55910296 3.33027886 18.58840473 +H 8.510016 5.68181332 18.81654228 +H 10.0086983 5.13147898 18.05059159 +H 9.51645693 4.46472505 19.61773165 +H 6.92967594 5.12004237 16.86281235 +O 4.63569865 7.04111431 18.09272574 +C 5.0299949 6.83138694 16.98185557 +C 6.13220611 6.12210306 16.32653189 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1376, +label = "CCO[Pt] + ON[Pt] <=> CCONO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03406e-15,'m^2/(molecule*s)'), n=0.934743, Ea=(86.8406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00775, dn = +|- 0.00099438, dEa = +|- 0.00626258 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *2 N u0 p1 c0 {10,S} {12,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {11,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 *2 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02853134 1.6543742 12.65965599 +Pt 2.81148913 1.63142005 12.57344462 +Pt 5.66939745 1.64246454 12.61193644 +Pt 1.42346839 4.08723209 12.59016475 +Pt 4.25018237 4.09585917 12.59604209 +Pt 7.07865328 4.08241092 12.61552141 +Pt 2.83534961 6.54618426 12.60268967 +Pt 5.65909753 6.53285209 12.61518429 +Pt 8.49329258 6.54999553 12.58304776 +Pt 0.02321887 0.00251169 14.9533567 +Pt 2.8536212 0.02502152 14.93445777 +Pt 5.67133904 -0.00064913 14.92739455 +Pt 1.4628731 2.46797689 14.94241324 +Pt 4.22066607 2.45115763 14.874945 +Pt 7.13340405 2.45979359 15.02162609 +Pt 2.83965223 4.92544962 14.93030822 +Pt 5.66632285 4.9458615 14.93866067 +Pt 8.54123256 4.9460547 14.89142003 +O 5.88579362 4.26749218 17.32063774 +C 6.65111032 5.14493988 18.1509146 +C 6.30316884 5.01801533 19.63038581 +H 7.72325206 4.99765662 17.96418327 +H 6.4115539 6.15180525 17.78807674 +H 5.23315392 5.16862622 19.78734363 +H 6.57603565 4.04520492 20.04770202 +H 6.84624054 5.7793066 20.19863146 +O 7.71455886 2.47438701 17.97372989 +N 6.71164364 2.69701043 17.04071835 +H 5.87138335 2.17613377 17.31202797 +H 7.28460331 2.22670327 18.81550029 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1377, +label = "OC=[Pt] + OC#[Pt] <=> OC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02769e-13,'m^2/(molecule*s)'), n=1.3847, Ea=(103.627,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0346, dn = +|- 0.00438253, dEa = +|- 0.027601 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {5,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01798599 1.64894073 12.65704681 +Pt 2.83619515 1.60066727 12.6263174 +Pt 5.6903821 1.64846753 12.64084534 +Pt 1.42105406 4.07698526 12.59449859 +Pt 4.25785357 4.07894091 12.59344095 +Pt 7.08659554 4.06990219 12.62987034 +Pt 2.83890258 6.53735202 12.59344718 +Pt 5.6763269 6.54821545 12.6113565 +Pt 8.49475405 6.54738762 12.61163118 +Pt -0.00158861 0.01455413 14.92685522 +Pt 2.85402446 0.02913485 15.16214763 +Pt 5.70686954 0.02602533 14.91614101 +Pt 1.45598951 2.4441293 14.93445254 +Pt 4.24446529 2.44992239 14.9305566 +Pt 7.10918896 2.44332435 15.22758596 +Pt 2.85080784 4.90578615 14.91390054 +Pt 5.62271034 4.9093341 14.93599662 +Pt 8.57941111 4.90615613 14.93976972 +O 6.04094695 2.04152609 17.94288286 +C 7.07843668 2.55269944 17.24285561 +H 7.99960957 2.29114517 17.77534503 +H 5.20561108 2.19551157 17.4551923 +O 7.09309634 5.24031973 17.39941109 +C 7.1106393 5.61380986 16.16990682 +H 7.06747728 4.07792736 17.36024371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1378, +label = "CO[Pt] + CO[Pt] <=> O=[Pt] + COC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84398e-16,'m^2/(molecule*s)'), n=1.42078, Ea=(197.034,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08349, dn = +|- 0.0103309, dEa = +|- 0.0650635 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {12,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03147298 1.63554169 12.60025582 +Pt 2.84363097 1.64642085 12.61466948 +Pt 5.63117368 1.65145957 12.64883274 +Pt 1.41386197 4.09268433 12.57328948 +Pt 4.24395011 4.04656852 12.68952972 +Pt 7.06307257 4.08784015 12.59369092 +Pt 2.8247991 6.53530003 12.57536249 +Pt 5.64534833 6.51597315 12.60939131 +Pt 8.48663833 6.54586622 12.57578497 +Pt -0.00915603 0.00595096 14.92896973 +Pt 2.81246161 0.01490511 14.89701809 +Pt 5.6565618 -0.00883067 14.8935727 +Pt 1.39844951 2.45611101 14.87064666 +Pt 4.0573778 2.41731465 15.2583973 +Pt 7.19690196 2.39686372 14.91262123 +Pt 2.79406864 4.95147249 14.91335742 +Pt 5.67573927 5.06269947 14.9640976 +Pt 8.50120911 4.93083753 14.88603215 +O 5.75728451 3.30498336 16.07563961 +C 5.7410068 2.84172558 18.27230575 +H 6.59002874 3.45949894 18.02481447 +H 4.99252556 3.29240402 18.90426412 +H 5.90658397 1.77852729 18.35372886 +O 3.85182811 2.06566738 17.29315319 +C 2.72817934 2.60613859 17.98327165 +H 2.64452729 3.69347973 17.86942599 +H 1.80573945 2.14058897 17.61446941 +H 2.84180192 2.35159858 19.04466651 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1379, +label = "CC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09935e-08,'m^2/(molecule*s)'), n=-0.525849, Ea=(160.27,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05181, dn = +|- 0.00650771, dEa = +|- 0.0409854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {9,D} {10,D} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00901262 1.62405901 12.62685803 +Pt 2.82437204 1.62581588 12.62516032 +Pt 5.66397076 1.6225983 12.59494074 +Pt 1.41590755 4.0663806 12.6082753 +Pt 4.24585202 4.07517337 12.59653036 +Pt 7.08477906 4.07420766 12.59663721 +Pt 2.85107915 6.544131 12.62993306 +Pt 5.66423963 6.52981355 12.61313174 +Pt 8.47862325 6.5431212 12.63197425 +Pt -0.01906757 -0.07267877 15.02852994 +Pt 2.85639975 -0.0721964 15.02102875 +Pt 5.66649412 -0.03756572 14.93330884 +Pt 1.41603079 2.50644897 15.04506904 +Pt 4.26536072 2.41466984 14.92203107 +Pt 7.06610287 2.41522991 14.92533919 +Pt 2.82945721 4.86938129 14.93267369 +Pt 5.66585854 4.81586106 14.91845188 +Pt 8.49889498 4.87015495 14.94187606 +C 4.28144222 5.0082708 18.7011318 +C 5.71147559 5.18397993 18.42070849 +H 3.77263577 4.40617291 17.94779246 +H 3.75654953 5.96029293 18.83614035 +H 4.17231145 4.47631644 19.66539467 +H 6.25859485 4.45837113 17.83049387 +H 6.30257297 5.89124955 18.99197215 +O 1.47241902 2.18754284 17.95935108 +C 1.42069676 0.23368957 16.46513125 +C 1.4381285 1.63401795 16.88972929 +H 1.42938167 -0.54676082 17.26722262 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1380, +label = "[Pt]CCC#[Pt] + [Pt]C#N <=> [Pt]=CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61528e-09,'m^2/(molecule*s)'), n=0.817714, Ea=(172.765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01934, dn = +|- 0.00246801, dEa = +|- 0.0155435 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03331379 1.67262232 12.65661178 +Pt 2.79738964 1.62523977 12.64623032 +Pt 5.69861438 1.68546682 12.6511421 +Pt 1.40756097 4.0898586 12.59405293 +Pt 4.21841814 4.10623694 12.61402604 +Pt 7.05136387 4.10467179 12.58355235 +Pt 2.82289686 6.52259588 12.65069637 +Pt 5.64847357 6.58161245 12.61852049 +Pt 8.48334515 6.6148995 12.58285579 +Pt -0.06310336 0.10658055 14.94187059 +Pt 2.81040413 0.01248246 15.24283513 +Pt 5.66567834 0.10854797 14.93797336 +Pt 1.45308111 2.44405925 14.99216327 +Pt 4.21700646 2.45188627 14.89533275 +Pt 7.04544901 2.56982055 15.25164632 +Pt 2.8071174 5.00128343 15.05561041 +Pt 5.54433622 4.96761805 14.92873364 +Pt 8.49834505 5.01149117 14.79753471 +C 7.1189856 4.77491708 17.40424911 +C 7.29365994 3.27857511 17.09165587 +C 7.05485397 5.53255696 16.09736201 +H 6.18668112 4.90900587 17.97450975 +H 7.93784853 5.14415 18.04058698 +H 7.03175202 2.59293026 17.90450156 +H 8.84668105 3.15663805 17.25851011 +N 10.61942076 4.41585141 17.04309847 +C 9.93153294 3.43349683 16.76388846 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1381, +label = "OC=[Pt] + N=[Pt] <=> OC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86046e-11,'m^2/(molecule*s)'), n=0.970051, Ea=(103.753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00634, dn = +|- 0.000814882, dEa = +|- 0.00513211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {7,S} +3 *2 N u0 p1 c0 {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01684712 1.64667801 12.63661523 +Pt 2.82888451 1.66108945 12.55356563 +Pt 5.67580246 1.64567387 12.62992839 +Pt 1.39602257 4.11706215 12.65247758 +Pt 4.27158274 4.11503469 12.6503642 +Pt 7.08198116 4.07859438 12.62366216 +Pt 2.83335898 6.54350559 12.60138356 +Pt 5.66092771 6.53746632 12.59943924 +Pt 8.49738021 6.53736492 12.59861351 +Pt 0.0182891 -0.03910579 14.93116995 +Pt 2.83712478 0.07096041 14.86800072 +Pt 5.65554274 -0.03880016 14.92603527 +Pt 1.44382585 2.43027273 14.92402703 +Pt 4.22291054 2.43146958 14.93202398 +Pt 7.08459828 2.34889167 15.07486047 +Pt 2.83707232 4.89161538 14.94498936 +Pt 5.65305187 4.88050959 15.01874311 +Pt 8.51661967 4.88094119 15.02442731 +O 5.98921132 2.49498359 17.76578667 +C 7.03088324 2.67799464 16.99458397 +H 7.93345182 2.85976258 17.57292674 +H 5.19108913 2.31348803 17.20615022 +N 7.08499622 4.93293371 16.47087938 +H 7.08008418 5.79583195 17.03215014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1382, +label = "O=CC=[Pt] + ON=[Pt] <=> ON[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24048e-10,'m^2/(molecule*s)'), n=1.95386, Ea=(132.717,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06498, dn = +|- 0.0081105, dEa = +|- 0.0510797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03313193 1.62497046 12.6438652 +Pt 2.81117717 1.60223601 12.5923999 +Pt 5.65835315 1.62339529 12.61395987 +Pt 1.42397539 4.06410888 12.57346836 +Pt 4.2500855 4.12147434 12.56388426 +Pt 7.06346227 4.0637708 12.61595363 +Pt 2.80458586 6.56333532 12.65729748 +Pt 5.68740857 6.51546828 12.72144735 +Pt 8.48564816 6.52818186 12.60162813 +Pt 0.02410238 -0.03471672 14.97538985 +Pt 2.85000806 -0.06501153 15.08119592 +Pt 5.708871 -0.0990799 14.99859717 +Pt 1.4158026 2.39470904 14.92475291 +Pt 4.17070025 2.54993286 14.808963 +Pt 7.08055478 2.40189166 15.07397365 +Pt 2.83645138 4.89035535 14.91807629 +Pt 5.69470843 4.86679997 15.10910604 +Pt 8.53936372 4.80589964 14.86061585 +O 4.20879691 3.21412204 18.04324695 +C 4.87656101 2.83024614 17.09417974 +C 6.13402612 3.43190464 16.57673537 +H 4.61997938 1.59761351 16.7959674 +H 6.7942592 3.84620302 17.34635837 +O 4.48183657 -0.70785001 17.59234835 +N 4.38747675 0.20920703 16.52181456 +H 3.74176841 -0.46864709 18.18390437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1383, +label = "CC#[Pt] + O[Pt] <=> C$[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47504e-13,'m^2/(molecule*s)'), n=1.63176, Ea=(280.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10522, dn = +|- 0.0128892, dEa = +|- 0.0811757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01710326 1.6339702 12.60621311 +Pt 2.82114749 1.63415543 12.61068041 +Pt 5.64762721 1.63644149 12.62013245 +Pt 1.40203257 4.08076605 12.58716109 +Pt 4.23901956 4.08330818 12.61232888 +Pt 7.059146 4.08613193 12.60599615 +Pt 2.80519124 6.54718055 12.6165473 +Pt 5.65089374 6.51029387 12.60802891 +Pt 8.50437125 6.55516113 12.6369388 +Pt -0.01262738 -0.01240954 14.91901398 +Pt 2.76135461 -0.0120626 14.92447858 +Pt 5.60894384 -0.01589705 15.02272095 +Pt 1.38068343 2.45409061 14.93783742 +Pt 4.1002294 2.40634489 15.00786287 +Pt 7.14962367 2.40998673 14.98672166 +Pt 2.76961117 4.9128848 14.90115088 +Pt 5.62515257 4.96845223 15.07661837 +Pt 8.48298252 4.904879 14.90055767 +C 5.86542866 2.29160431 18.40054834 +C 5.62813127 3.19518606 15.86867477 +H 5.31549355 3.20906206 18.26907988 +H 5.39031391 1.47923311 18.92306847 +H 6.94187682 2.32950152 18.32985783 +O 5.65028336 0.24452675 17.07091598 +H 6.52416755 -0.08696676 17.34221324 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1384, +label = "CC=[Pt] + O=[Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34383e-11,'m^2/(molecule*s)'), n=0.989623, Ea=(95.4701,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00584, dn = +|- 0.000750509, dEa = +|- 0.00472669 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {3,S} {8,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00308418 1.63802293 12.59148869 +Pt 2.8489287 1.6501836 12.63083768 +Pt 5.6487874 1.64412488 12.6132405 +Pt 1.41416617 4.08846767 12.5922386 +Pt 4.24521253 4.06402851 12.63370239 +Pt 7.08622581 4.05781752 12.6447057 +Pt 2.83489297 6.53685604 12.58894185 +Pt 5.66949691 6.53953362 12.56843013 +Pt 8.52428013 6.54805571 12.64630339 +Pt 0.0454074 -0.01984737 14.90324083 +Pt 2.78848015 -0.00119457 14.91921565 +Pt 5.60614476 -0.02234754 14.95095361 +Pt 1.39579711 2.46711382 14.91674449 +Pt 4.19769737 2.4869214 15.12257953 +Pt 7.06427519 2.52389241 14.96267025 +Pt 2.81025675 4.91995845 14.91358754 +Pt 5.64786143 4.95482595 14.90980533 +Pt 8.48374798 4.91322059 14.93435896 +C 4.99320861 3.19823592 17.98400827 +C 4.58775652 2.19748514 16.97535379 +H 4.08987434 3.39609198 18.58480886 +H 5.73861426 2.77705665 18.66668492 +H 5.34013804 4.14347358 17.56956751 +H 4.35022405 1.2129353 17.37537792 +O 6.62536138 1.08394186 16.36161441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1385, +label = "CC(C)=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64976e-08,'m^2/(molecule*s)'), n=-0.262301, Ea=(104.153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07239, dn = +|- 0.00900465, dEa = +|- 0.056711 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *6 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04934183 1.60496942 12.60909774 +Pt 2.87672819 1.61417745 12.56669492 +Pt 5.72453697 1.60672211 12.60783393 +Pt 1.46674788 4.06987742 12.58368005 +Pt 4.31855402 4.07979827 12.62670497 +Pt 7.11331958 4.04064272 12.70805813 +Pt 2.88907526 6.51944026 12.6282126 +Pt 5.70830092 6.49430919 12.65548453 +Pt 8.56880544 6.52617017 12.61478324 +Pt 0.16396568 -0.05324358 15.01520214 +Pt 2.93785156 -0.02953917 14.89628141 +Pt 5.73627799 -0.04120558 15.05143349 +Pt 1.54236965 2.44269108 14.89984814 +Pt 4.30674223 2.41447884 14.87047237 +Pt 7.19248159 2.51726273 15.02274728 +Pt 2.9183256 4.84523254 14.93075053 +Pt 5.73449049 4.88018376 15.24209126 +Pt 8.61680391 4.90859158 14.92377093 +C 6.55791559 5.71897802 18.03152456 +C 5.03510917 3.74961843 17.88627279 +C 5.71655053 4.72507812 17.27247773 +H 6.12625144 6.72708899 18.00140675 +H 7.57385322 5.78023813 17.63154963 +H 6.62600668 5.39818311 19.07742134 +H 5.08509779 3.66684305 18.97107683 +H 4.4278262 3.00710874 17.37619727 +H 7.27824006 2.10010109 16.62166733 +O 7.65930397 1.02681932 18.5722722 +C 7.34967059 0.27523245 17.66045992 +C 7.21328384 0.70930622 16.22840612 +H 7.17782454 -0.80636311 17.81254477 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1386, +label = "CO[Pt] + C=C=[Pt] <=> O=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14698e-11,'m^2/(molecule*s)'), n=0.724356, Ea=(238.455,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12452, dn = +|- 0.0151194, dEa = +|- 0.0952216 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0567932 1.60798664 12.60125111 +Pt 2.78160227 1.58106585 12.61161664 +Pt 5.62298048 1.61724813 12.5855869 +Pt 1.34544702 4.09184598 12.58781837 +Pt 4.23652525 4.08761314 12.64453451 +Pt 7.03259706 4.1014506 12.65433991 +Pt 2.80525367 6.5345688 12.59885438 +Pt 5.63722999 6.51607037 12.67655984 +Pt 8.41800775 6.50990563 12.64321183 +Pt -0.1970011 0.04600871 14.98283954 +Pt 2.78856778 -0.05696119 15.3114758 +Pt 5.53551246 -0.03582594 14.86566204 +Pt 1.31711562 2.46020198 14.87084453 +Pt 4.07542952 2.38039519 14.90888992 +Pt 6.88883281 2.40232656 14.87586156 +Pt 2.69788788 4.84958631 14.87728323 +Pt 5.40456336 4.81819613 15.29218119 +Pt 8.49189737 4.97408948 15.2625595 +O 7.06256786 3.88223766 16.25205856 +C 7.78631952 6.11610814 18.10088215 +H 8.65129339 5.46852645 18.11281993 +H 7.90778232 7.14293294 18.41294407 +H 6.82729786 5.64502083 18.27255396 +C 4.53810829 7.15674629 17.14709208 +C 5.44579534 6.57191578 16.23967328 +H 4.78176668 8.1068199 17.61311375 +H 3.80843904 6.53682487 17.65730959 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1387, +label = "CC=[Pt] + O=CC=[Pt] <=> CC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.3871e-13,'m^2/(molecule*s)'), n=1.60253, Ea=(174.377,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02126, dn = +|- 0.0027104, dEa = +|- 0.01707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02021284 1.66226964 12.65256835 +Pt 2.82563901 1.58131057 12.64306193 +Pt 5.7008207 1.66695955 12.63376306 +Pt 1.45256371 4.06013638 12.55693056 +Pt 4.25861184 4.08909548 12.59124328 +Pt 7.08236349 4.09707106 12.60891206 +Pt 2.84752465 6.54956447 12.59091488 +Pt 5.67313375 6.547396 12.66369976 +Pt 8.50231905 6.57078114 12.59954843 +Pt -0.00436134 0.05933668 14.94281321 +Pt 2.86930046 -0.09730529 15.19744967 +Pt 5.73815138 0.06396721 14.91039334 +Pt 1.45135154 2.4418972 14.94664151 +Pt 4.21564759 2.41233272 14.88398861 +Pt 7.14817506 2.60184295 15.26699486 +Pt 2.85264162 4.92464663 14.91388191 +Pt 5.57592473 4.86845165 14.97907806 +Pt 8.64392867 4.92650441 14.79233818 +C 5.83587263 3.55306847 17.88393484 +C 6.42596117 3.99888541 16.57194401 +H 5.29335077 4.37162587 18.36766091 +H 5.1467396 2.71730287 17.73842203 +H 6.63456839 3.22953848 18.56105685 +H 7.09186394 5.08067529 16.88843056 +O 6.73280806 7.45516595 19.10225662 +C 6.35921166 6.95737122 18.04773506 +C 7.36351977 6.54184276 17.03952857 +H 5.28983734 6.84034103 17.79616564 +H 8.38523108 6.49078974 17.42346759 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1388, +label = "CCC=[Pt] + [Pt] <=> C#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.15504e-08,'m^2/(molecule*s)'), n=-0.233009, Ea=(198.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03177, dn = +|- 0.00402949, dEa = +|- 0.0253776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {11,S} {12,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,D} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 C u0 p0 c0 {11,S} {12,T} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01202495 1.63405583 12.61231327 +Pt 2.82709976 1.65984198 12.66192014 +Pt 5.7053343 1.65681989 12.67024074 +Pt 1.43291982 4.0755096 12.605195 +Pt 4.26382333 4.08229629 12.60638682 +Pt 7.09068354 4.06977451 12.61373096 +Pt 2.8323114 6.53021051 12.58205583 +Pt 5.68876063 6.52882754 12.58372942 +Pt 8.50757271 6.56680349 12.56841563 +Pt 0.02695294 -0.08720522 14.86075033 +Pt 2.86740898 -0.02843334 14.93929304 +Pt 5.68660832 -0.02605279 14.94386575 +Pt 1.47442755 2.42172519 15.03894126 +Pt 4.28996414 2.43339787 14.9633638 +Pt 7.10281226 2.40558591 15.11220805 +Pt 2.86685578 4.88643558 14.92968057 +Pt 5.69140361 4.88201967 14.93720487 +Pt 8.52052405 4.96203189 14.8559857 +C 8.41396247 1.36204231 18.05339374 +C 9.57048635 1.49815261 19.01540184 +C 8.51359131 2.65665942 16.52939623 +H 8.24823745 0.36755368 17.63833541 +H 7.48161936 1.81774792 18.3688879 +H 9.73508427 2.53959944 19.29915988 +H 10.49617969 1.0970448 18.59542787 +H 9.33949979 0.93406043 19.92408624 +H 8.57893865 3.51314399 17.1936767 +H 0.66705477 1.73722929 16.90633791 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1389, +label = "CCC=[Pt] + C=CC[Pt] <=> CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.0012e-11,'m^2/(molecule*s)'), n=0.568178, Ea=(164.146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02448, dn = +|- 0.00311548, dEa = +|- 0.0196212 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *4 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *3 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0347369 1.65163894 12.64193865 +Pt 2.79292417 1.61597028 12.56725222 +Pt 5.67318212 1.65892211 12.59485215 +Pt 1.42177496 4.10480829 12.57273963 +Pt 4.25999077 4.13750391 12.59325461 +Pt 7.06690821 4.10179029 12.63240352 +Pt 2.83275409 6.56181368 12.60068512 +Pt 5.67876235 6.52385059 12.71900698 +Pt 8.47591703 6.572365 12.60384009 +Pt 0.01674487 0.01186394 14.95739569 +Pt 2.84491447 0.05846918 15.1088017 +Pt 5.68028807 0.04476595 14.91548816 +Pt 1.39853402 2.49656994 14.89355091 +Pt 4.1707908 2.48151575 14.77412922 +Pt 7.10860834 2.47579854 15.10632762 +Pt 2.83710614 4.94608932 14.92753432 +Pt 5.66428101 4.86472851 15.21960481 +Pt 8.54733244 4.97378078 14.86992824 +C 7.15703664 3.99620545 17.82300849 +C 6.34819468 4.73279481 18.91161492 +C 6.35765261 3.56387097 16.60796056 +H 7.97747136 4.63418634 17.46756793 +H 7.63731311 3.1061788 18.25099089 +H 5.78478 4.04490423 19.53957809 +H 5.63553983 5.43242938 18.47016149 +H 7.02416678 5.29316336 19.56120509 +H 5.40216456 2.67762432 17.22709845 +C 4.3050822 0.70180505 17.65273524 +C 4.75519911 1.97056522 18.12188627 +C 2.96511298 0.41503433 17.25985848 +H 5.00588605 -0.12858127 17.69877082 +H 5.54900318 1.90629428 18.86482669 +H 3.97250411 2.6849531 18.3772583 +H 2.61614186 -0.570751 17.53696847 +H 2.23725074 1.19685771 17.46900413 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1390, +label = "O=CC#[Pt] + vacantX <=> O=C[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.273e-12,'m^2/(molecule*s)'), n=1.34589, Ea=(106.815,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05244, dn = +|- 0.0065852, dEa = +|- 0.0414734 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *1 C u0 p0 c0 {3,S} {6,T} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02844552 1.62526673 12.61222491 +Pt 2.83630858 1.63277232 12.64709573 +Pt 5.64328963 1.63435006 12.63368639 +Pt 1.4036497 4.06929416 12.5858736 +Pt 4.24125002 4.06485169 12.62893441 +Pt 7.05783977 4.06943533 12.61196626 +Pt 2.81940434 6.52832487 12.58455954 +Pt 5.64459289 6.51133101 12.61283818 +Pt 8.47850602 6.5297661 12.586151 +Pt -0.04143436 -0.03275696 14.93519314 +Pt 2.78036622 -0.05177416 14.92528789 +Pt 5.62406421 -0.06150158 14.90188423 +Pt 1.35101557 2.41972589 14.92732872 +Pt 4.09707922 2.36059638 15.13649103 +Pt 7.10308018 2.37541983 15.03320979 +Pt 2.76549626 4.88875818 14.89873227 +Pt 5.617759 4.94820184 15.03186701 +Pt 8.48959632 4.89223459 14.89885546 +O 4.61232529 1.59415568 17.94445846 +C 4.31923919 2.54400609 17.27600638 +C 5.70484451 3.2812541 15.9957718 +H 3.82647414 3.46183798 17.62424132 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1391, +label = "CO[Pt] + N=[Pt] <=> N#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78804e-12,'m^2/(molecule*s)'), n=1.33951, Ea=(45.5538,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01282, dn = +|- 0.00164167, dEa = +|- 0.0103392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00155038 1.63867754 12.60078638 +Pt 2.86220333 1.65709433 12.6239257 +Pt 5.64118509 1.62832919 12.60858147 +Pt 1.38461215 4.10020151 12.64267679 +Pt 4.22894464 4.074499 12.60788909 +Pt 7.06707734 4.08313933 12.59119275 +Pt 2.82840761 6.5393495 12.59564859 +Pt 5.66388685 6.54311074 12.5996636 +Pt 8.48843442 6.50940147 12.64069482 +Pt -0.00873746 0.00142483 14.92084134 +Pt 2.82786059 0.04577872 14.92133078 +Pt 5.64745528 -0.03442634 14.92831256 +Pt 1.44681408 2.4353983 14.92803119 +Pt 4.21348589 2.43633978 15.18235376 +Pt 7.13490346 2.36266476 14.90538134 +Pt 2.78986011 4.91505218 14.92517332 +Pt 5.6071398 5.00625142 14.90273615 +Pt 8.45725107 4.88991811 15.0538206 +O 7.80689139 4.43562548 17.08399258 +C 7.79578242 5.49281138 18.04885075 +H 8.81039741 5.87546006 18.18468074 +H 7.13931461 6.31899131 17.74790495 +H 7.4402926 5.07155676 18.99534231 +N 5.82674491 3.37279766 16.0402605 +H 6.60616119 3.82064023 16.83877824 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1392, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.93374e-14,'m^2/(molecule*s)'), n=1.97186, Ea=(232.191,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0616, dn = +|- 0.00770207, dEa = +|- 0.0485074 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 *2 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 *4 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01831962 1.60550325 12.66992423 +Pt 2.86252052 1.67072378 12.62558932 +Pt 5.65297503 1.71738149 12.65900501 +Pt 1.42684653 4.08533774 12.57781185 +Pt 4.25492496 4.13880054 12.67135468 +Pt 7.05969875 4.09832139 12.60089685 +Pt 2.8267232 6.59877404 12.58781457 +Pt 5.64560645 6.53822129 12.70174232 +Pt 8.47943161 6.58563296 12.54784211 +Pt 0.01706331 -0.12144806 15.26523866 +Pt 2.80085124 0.05691283 14.93851045 +Pt 5.54007925 0.14782804 14.8650317 +Pt 1.39048843 2.42934871 14.91069331 +Pt 4.09212809 2.59554532 15.14453006 +Pt 7.2042049 2.37397566 15.09876141 +Pt 2.64082031 5.06844816 14.87638487 +Pt 5.87745396 4.80720934 15.20901234 +Pt 8.51564762 4.99125724 14.78564261 +C 5.72528874 3.32869653 17.61261153 +C 6.91766188 3.56262333 16.68068736 +C 4.74558182 3.77157084 16.57607749 +H 5.58671174 2.29907392 17.95869529 +H 5.76650198 3.99739858 18.48167917 +H 7.77454224 4.04725652 17.15109232 +N 2.73825765 6.52226941 17.70392302 +C 3.35698659 6.0200843 16.60766573 +H 2.30394088 5.89451794 18.36841157 +H 2.39968651 7.47578384 17.68921137 +H 3.94082409 4.91939491 16.899341 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1393, +label = "CN[Pt] + C=CC#[Pt] <=> CN=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.4306e-11,'m^2/(molecule*s)'), n=1.82335, Ea=(224.903,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01667, dn = +|- 0.00213058, dEa = +|- 0.0134184 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01462131 1.64551547 12.66524415 +Pt 2.81003464 1.64585135 12.59446882 +Pt 5.66785886 1.63863874 12.61139315 +Pt 1.42779582 4.06191727 12.64129593 +Pt 4.24694843 4.09464398 12.59062435 +Pt 7.07463515 4.06985832 12.63322373 +Pt 2.86655175 6.54837167 12.64334972 +Pt 5.64713763 6.55308352 12.59952986 +Pt 8.51539989 6.52522621 12.55287532 +Pt 0.02640663 0.03706637 15.11643372 +Pt 2.90956549 -0.03212589 14.84731843 +Pt 5.66985224 -0.01728155 14.90956913 +Pt 1.44446334 2.43240832 15.09606115 +Pt 4.20481458 2.47224006 14.88867033 +Pt 6.96915026 2.50752364 15.02154985 +Pt 2.83413042 4.91863169 14.94908497 +Pt 5.63322545 4.96051301 14.9083687 +Pt 8.52098818 4.91771628 14.91043865 +N 7.13026767 2.57117304 16.96846844 +C 6.1415936 1.91650283 17.78712774 +H 6.41124551 2.03782142 18.84435329 +H 5.1511665 2.36079719 17.60959333 +H 6.04286121 0.83975802 17.56057083 +H 8.39432984 1.88399352 17.03078474 +C 10.10190965 0.67269564 17.71656578 +C 9.97886433 1.13100936 18.97846066 +C 9.30667372 1.19727284 16.61539646 +H 10.80003274 -0.13773484 17.50709781 +H 9.29040019 1.9315524 19.22659893 +H 10.57408621 0.71951398 19.78407133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1394, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> [Pt]=CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.16625e-14,'m^2/(molecule*s)'), n=1.79327, Ea=(222.453,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03328, dn = +|- 0.004218, dEa = +|- 0.0265649 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *4 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *6 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04822974 1.64177418 12.59735528 +Pt 2.83293556 1.62049422 12.57465939 +Pt 5.65388877 1.58841592 12.75743196 +Pt 1.47305216 4.0860147 12.58790194 +Pt 4.27104069 4.07139086 12.64536997 +Pt 7.0928644 4.04540209 12.58929216 +Pt 2.82341092 6.51634734 12.66779242 +Pt 5.66329403 6.51673837 12.60560846 +Pt 8.51752646 6.55112899 12.60586023 +Pt 0.05936791 0.09852816 14.87963318 +Pt 2.8667383 -0.00393748 14.92837037 +Pt 5.71967495 -0.08113194 15.27851105 +Pt 1.35786994 2.44331736 14.8498601 +Pt 4.15222075 2.32616403 15.01096035 +Pt 6.9840658 2.46864879 15.24709512 +Pt 3.13018611 4.97669364 15.08373947 +Pt 5.8919583 4.96847258 14.95063436 +Pt 8.6202048 4.90869151 14.80566413 +C 4.94785035 3.70127195 17.42338662 +C 6.23439234 3.85109177 16.61902428 +C 3.73696946 3.58715386 16.50392754 +H 4.98072093 2.80872748 18.06664377 +H 4.85289245 4.56981581 18.09458975 +H 7.07237724 4.17255935 17.23898047 +C 10.320389 5.00547517 17.59306106 +C 9.3276741 4.73831405 18.43033445 +C 10.86424389 6.02010542 16.75163953 +H 11.1589039 3.91773554 17.30492225 +H 9.29605491 3.81392778 18.9961876 +H 8.50454263 5.4376593 18.55896982 +H 11.63278161 6.61089604 17.25930677 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1395, +label = "[Pt]=CCC#[Pt] + C=CC[Pt] <=> C=CC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00516554,'m^2/(molecule*s)'), n=-1.32969, Ea=(168.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02379, dn = +|- 0.00302871, dEa = +|- 0.0190748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,D} +12 *1 C u0 p0 c0 {10,S} {17,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 X u0 p0 c0 {11,D} +17 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00198772 1.67260238 12.68849223 +Pt 2.81351329 1.64496002 12.59326567 +Pt 5.6940837 1.63615162 12.6345991 +Pt 1.46581727 4.07189561 12.65444909 +Pt 4.28416735 4.0929083 12.61589488 +Pt 7.12058696 4.07688476 12.62173108 +Pt 2.8466285 6.49673338 12.64766389 +Pt 5.66520904 6.53200135 12.61509102 +Pt 8.51581239 6.54676245 12.57537594 +Pt 0.00173475 0.03941422 14.92305958 +Pt 2.88488408 0.0345744 14.87579048 +Pt 5.72263615 0.01012443 14.94050182 +Pt 1.28570923 2.41376639 15.1420923 +Pt 4.21546526 2.40377826 14.90164349 +Pt 6.98171242 2.52146247 15.23461908 +Pt 3.02376414 4.93719556 15.14008857 +Pt 5.87712144 5.01842907 14.98135339 +Pt 8.66460919 4.96734014 14.88395605 +C 4.9667625 3.70499849 17.42516157 +C 6.26726706 3.88496451 16.63855569 +C 3.83266046 3.61093769 16.42739878 +H 4.99565201 2.79950864 18.0501302 +H 4.8322718 4.56506678 18.09934033 +H 7.09132811 4.21719688 17.2772062 +C 1.83319844 1.3987346 17.99564259 +C 1.60851087 2.55704572 17.13734118 +C 1.44105789 1.35391013 19.28347435 +H 2.35490781 0.54833952 17.56369296 +H 1.07065921 3.38007648 17.61987421 +H 2.77720655 3.14361063 17.04800578 +H 1.61654075 0.47687213 19.89505815 +H 0.91301549 2.18013853 19.74819077 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1396, +label = "N=C=[Pt] + O=[Pt] <=> N=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06545e-05,'m^2/(molecule*s)'), n=-0.0996385, Ea=(91.3985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00314, dn = +|- 0.000403849, dEa = +|- 0.00254343 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 N u0 p1 c0 {4,D} {5,S} +4 *3 C u0 p0 c0 {3,D} {6,D} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01301373 1.64635678 12.61260803 +Pt 2.86740766 1.6432388 12.63773038 +Pt 5.67218684 1.64698243 12.62887486 +Pt 1.41333685 4.08265782 12.58458805 +Pt 4.24992274 4.08630754 12.59787495 +Pt 7.0763517 4.07936439 12.62614141 +Pt 2.83690991 6.54837657 12.58426653 +Pt 5.67595799 6.50680845 12.63610758 +Pt 8.50105354 6.53960038 12.58459982 +Pt 0.00932515 -0.00646947 14.92731474 +Pt 2.83106627 0.00414557 14.931393 +Pt 5.6402756 0.00622117 14.90944118 +Pt 1.43335293 2.45650033 14.92968964 +Pt 4.16083507 2.45432416 15.00025367 +Pt 7.20904546 2.38795671 15.00408489 +Pt 2.76568174 4.94882597 14.88461244 +Pt 5.6186936 4.98370008 14.9939738 +Pt 8.48528152 4.93204833 14.9077777 +N 6.98507448 2.56806673 18.04947374 +C 6.80030639 2.65264104 16.86088649 +H 6.3939093 2.90420866 18.79687181 +O 5.07408061 3.61402624 16.43514715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1397, +label = "O=CC[Pt] + CN[Pt] <=> CN=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2351e-09,'m^2/(molecule*s)'), n=-0.164673, Ea=(138.222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03454, dn = +|- 0.00437509, dEa = +|- 0.0275542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01129592 1.58356119 12.67967521 +Pt 2.82639985 1.62754077 12.6044461 +Pt 5.66133555 1.64218272 12.57766117 +Pt 1.4564736 4.08597298 12.67938558 +Pt 4.23601754 4.08457629 12.60562818 +Pt 7.10954535 4.06017608 12.55694411 +Pt 2.83051883 6.52868957 12.61436545 +Pt 5.64943693 6.53402838 12.60625833 +Pt 8.47939029 6.52241651 12.57566583 +Pt -0.05864807 0.00910852 15.09106506 +Pt 2.7929301 -0.00282071 14.92036684 +Pt 5.56562125 0.03916355 14.85535178 +Pt 1.395263 2.44304779 14.97510686 +Pt 4.21544885 2.46027116 14.92426896 +Pt 7.05981869 2.44703651 14.93684497 +Pt 2.77924174 4.91422833 15.08615676 +Pt 5.73329578 4.84420299 14.83357883 +Pt 8.4737332 4.8947857 14.93564346 +O 6.08526398 7.16421432 19.07368693 +C 5.51081393 5.03605434 18.16138968 +C 6.36476924 6.19022162 18.37212657 +H 6.00184786 4.15286604 17.75912844 +H 4.79027439 4.83050836 18.95326221 +H 7.32374884 6.18135528 17.80063128 +N 3.60442576 6.05866298 16.606517 +C 2.72958286 6.55294299 17.69119697 +H 3.32283515 7.19828173 18.34673433 +H 1.87510454 7.11367346 17.30096849 +H 2.36045144 5.69735857 18.26606339 +H 4.57133611 5.5344335 17.19070468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1398, +label = "[Pt]=CCC=[Pt] + [Pt]C#N <=> [Pt]=CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95844e-06,'m^2/(molecule*s)'), n=-0.17408, Ea=(58.5937,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04241, dn = +|- 0.00535135, dEa = +|- 0.0337026 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {11,D} +6 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +12 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *4 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00726423 1.63457651 12.57051575 +Pt 2.85329976 1.69221705 12.60807622 +Pt 5.62486707 1.6410471 12.61152369 +Pt 1.39328637 4.12292152 12.68385852 +Pt 4.24171038 4.10613813 12.68197162 +Pt 7.0746251 4.08548791 12.60971801 +Pt 2.81143782 6.51774518 12.6375079 +Pt 5.65338761 6.53383605 12.59681289 +Pt 8.48192529 6.52162618 12.61445654 +Pt -0.00470054 0.00550974 14.90711878 +Pt 2.82424722 0.08991165 14.85755908 +Pt 5.60507546 -0.01831198 14.91760945 +Pt 1.37647066 2.42408523 14.8996253 +Pt 4.18054592 2.44939486 15.26913552 +Pt 7.10406682 2.3363418 14.9007345 +Pt 2.76242339 4.95374321 15.09588957 +Pt 5.69294078 4.99834993 15.02549042 +Pt 8.42352911 4.86302317 15.15436793 +C 6.43228734 3.798263 17.35590123 +C 5.82345543 3.19493987 16.1090408 +C 7.04407997 5.02224391 16.65874104 +H 5.6807093 4.12220549 18.08692451 +H 7.15342356 3.14335858 17.86097019 +H 3.28373382 3.59894822 16.68832511 +H 7.13522029 5.92223449 17.26833538 +N 2.83467653 5.0694064 18.24541741 +C 2.90077792 4.70474225 17.11897133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1399, +label = "C#[Pt] + N=[Pt] <=> N#[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000691824,'m^2/(molecule*s)'), n=-0.419801, Ea=(362.4,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06838, dn = +|- 0.00852138, dEa = +|- 0.0536675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 N u0 p1 c0 {5,S} {6,D} +5 *4 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05794916 1.62416012 12.66561412 +Pt 2.76375301 1.63245613 12.60112014 +Pt 5.62919318 1.64063149 12.62457274 +Pt 1.36117983 4.02430397 12.6707504 +Pt 4.19188212 4.08204186 12.58897632 +Pt 7.0316041 4.05686376 12.63273995 +Pt 2.8126012 6.52529638 12.64619793 +Pt 5.61821698 6.5364154 12.5855318 +Pt 8.46428913 6.51796737 12.56960038 +Pt -0.16093021 -0.08362929 15.00953356 +Pt 2.77985704 -0.03412161 14.8909259 +Pt 5.53383573 -0.04866362 14.91823669 +Pt 1.26050748 2.3993159 15.21658665 +Pt 4.06101889 2.44402499 14.90253419 +Pt 6.83904368 2.49862815 15.02863596 +Pt 2.68784305 4.84542124 14.94685214 +Pt 5.5206406 4.93203462 14.89324494 +Pt 8.39619784 4.9336904 14.94991114 +C 7.17807879 2.55448561 16.81009931 +H 7.12859993 3.15514157 17.72845935 +N 0.68594461 0.92298674 16.49370076 +H -0.08776828 1.24971151 17.15562692 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1400, +label = "CN=[Pt] + O=C=[Pt] <=> CN=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.04756e-06,'m^2/(molecule*s)'), n=0.0750978, Ea=(138.313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199866, dEa = +|- 0.0125875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03801346 1.6417203 12.64302353 +Pt 2.84409728 1.64207632 12.61142811 +Pt 5.65736533 1.6505414 12.63690455 +Pt 1.42815721 4.0800569 12.57661612 +Pt 4.25809317 4.07428598 12.63687724 +Pt 7.07692332 4.08551987 12.60699339 +Pt 2.83068604 6.53827901 12.5872147 +Pt 5.64977763 6.50173331 12.64302621 +Pt 8.49437664 6.55228456 12.57690085 +Pt 0.008649 0.0043405 14.94381898 +Pt 2.81736199 -0.02558539 14.91954214 +Pt 5.69961044 0.00812166 14.90755627 +Pt 1.38706977 2.45194777 14.91968848 +Pt 4.1167347 2.3764688 15.00877204 +Pt 7.15855657 2.48215218 15.06055313 +Pt 2.85678379 4.93172841 14.90729106 +Pt 5.72982826 4.95687327 15.0602772 +Pt 8.58818544 4.95766651 14.86370048 +N 6.27981032 3.62453758 16.49137324 +C 6.98069227 4.02975648 17.70354248 +H 7.91258374 4.56805621 17.49305223 +H 6.32071815 4.67708569 18.29122559 +H 7.2115506 3.13514576 18.29208647 +O 4.24608273 2.45276599 18.0324496 +C 4.3992347 2.54021427 16.8850682 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1401, +label = "O=C=C[Pt] + C#[Pt] <=> C$[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.79894e-07,'m^2/(molecule*s)'), n=0.627539, Ea=(235.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03646, dn = +|- 0.00461342, dEa = +|- 0.0290552 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02610874 1.63194061 12.6139073 +Pt 2.82172963 1.61916695 12.5711256 +Pt 5.65595623 1.61783145 12.62223111 +Pt 1.38581249 4.10132451 12.62278754 +Pt 4.23099964 4.0865639 12.58138309 +Pt 7.07549215 4.10583646 12.60705899 +Pt 2.81454221 6.54567112 12.63901611 +Pt 5.6395667 6.55668456 12.61563738 +Pt 8.50912023 6.52142694 12.69275029 +Pt 0.04340544 -0.00546014 15.04906449 +Pt 2.8281288 -0.0151607 14.94510813 +Pt 5.60038359 -0.04135531 15.14711247 +Pt 1.44004051 2.44019368 14.87663553 +Pt 4.18214735 2.44917096 14.89092602 +Pt 6.98544913 2.54248476 14.94062297 +Pt 2.81077063 4.86501433 14.92006679 +Pt 5.60607289 4.94187048 14.89995354 +Pt 8.48508552 4.86633041 15.19568857 +O 8.93088762 4.40438222 18.02521501 +C 7.18990337 3.04997526 16.94169448 +C 8.25111256 4.02806536 17.11005808 +H 6.25857089 3.2682087 17.46615261 +C 7.10740044 0.79701511 16.11779141 +H 7.31569805 1.61238797 17.14596028 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1402, +label = "[Pt]=CCC=[Pt] + [Pt] <=> [Pt]=CCC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.18113e-07,'m^2/(molecule*s)'), n=0.641782, Ea=(215.133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08755, dn = +|- 0.0108127, dEa = +|- 0.0680978 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {10,D} +5 C u0 p0 c0 {3,S} {9,S} {11,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,D} +11 X u0 p0 c0 {5,D} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,D} +6 *4 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {5,D} +11 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00195175 1.62216496 12.64041016 +Pt 2.84032689 1.62548392 12.57669913 +Pt 5.70266545 1.62411274 12.65388434 +Pt 1.41979337 4.07227736 12.57156578 +Pt 4.27415357 4.07770102 12.59955652 +Pt 7.08205165 4.08835232 12.59746632 +Pt 2.84272941 6.53550072 12.62459684 +Pt 5.64988634 6.54608086 12.65306069 +Pt 8.52570837 6.563984 12.62457623 +Pt -0.00515825 -0.06168075 15.12538198 +Pt 2.86120396 -0.0174086 14.94055334 +Pt 5.70405402 -0.10252932 15.12629012 +Pt 1.45919565 2.39832582 14.91683852 +Pt 4.23877739 2.39000627 14.90966824 +Pt 7.10898559 2.45241875 14.98692935 +Pt 2.8307145 4.79157988 14.8715637 +Pt 5.64661379 4.93490415 14.98078697 +Pt 8.51781324 4.90213951 14.87725104 +C 7.06116493 1.08194347 17.58385248 +C 6.99024347 2.35091208 16.83095271 +C 7.10645028 -0.12683219 16.64806192 +H 7.95617653 1.11524842 18.22884741 +H 6.2017475 1.01235076 18.27068324 +H 6.17079312 4.01679599 17.14222931 +H 7.12188552 -1.07048386 17.20209873 +H 5.7876679 4.70917144 16.93117023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1403, +label = "OC=[Pt] + vacantX <=> [Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.40125e-14,'m^2/(molecule*s)'), n=1.63227, Ea=(52.7039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04228, dn = +|- 0.00533522, dEa = +|- 0.0336011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,D} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0460034 1.61144696 12.61916309 +Pt 2.82627362 1.62009778 12.66012209 +Pt 5.63675079 1.61242309 12.61446419 +Pt 1.38529508 4.0537627 12.59192777 +Pt 4.22432879 4.05897559 12.61402849 +Pt 7.04321512 4.05588623 12.61859984 +Pt 2.80243573 6.510801 12.58845804 +Pt 5.62899905 6.49477163 12.61931861 +Pt 8.45944488 6.51224017 12.59196437 +Pt -0.08005098 -0.06483173 14.93475529 +Pt 2.73397051 -0.09735092 14.94194224 +Pt 5.58841168 -0.09860959 14.90855993 +Pt 1.29881265 2.38599042 14.94111754 +Pt 4.07669922 2.33502514 15.01766388 +Pt 7.0177051 2.37179591 15.04482034 +Pt 2.72547098 4.85928442 14.90931199 +Pt 5.57823615 4.8656552 15.04515174 +Pt 8.44271149 4.85468075 14.92516096 +O 5.95989736 3.42030754 17.60810752 +C 5.66748053 3.25714751 16.28460657 +H 4.49601129 2.57758998 16.61067658 +H 6.81313248 3.88777733 17.67936868 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1404, +label = "CC(O)[Pt] + O=CO[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.44258e-17,'m^2/(molecule*s)'), n=1.68618, Ea=(101.451,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02412, dn = +|- 0.00307072, dEa = +|- 0.0193393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02298272 1.6465461 12.64580601 +Pt 2.81293107 1.63333413 12.6006544 +Pt 5.68841424 1.64452551 12.65101645 +Pt 1.40825029 4.06860199 12.60301317 +Pt 4.24027613 4.07650451 12.58516156 +Pt 7.07474275 4.06273354 12.6233052 +Pt 2.8227441 6.53084776 12.57808554 +Pt 5.65778366 6.53388447 12.57787587 +Pt 8.48967498 6.53971639 12.57166993 +Pt -0.02609406 -0.03974023 14.89319867 +Pt 2.82265525 -0.0466985 14.9080847 +Pt 5.63201498 -0.05059574 14.9153162 +Pt 1.43626562 2.41838563 14.94370339 +Pt 4.22509342 2.427007 14.9092599 +Pt 6.99653142 2.41774428 15.18151551 +Pt 2.82071634 4.89517812 14.90702418 +Pt 5.63274539 4.89847398 14.89656617 +Pt 8.47381424 4.90167155 14.89976747 +O 6.63380676 3.79213391 17.76957163 +C 6.35375679 1.49048764 18.08394268 +C 6.95106038 2.58101667 17.24014276 +H 5.26088093 1.5273874 18.02774256 +H 6.63236123 1.6469583 19.1328663 +H 6.69574995 0.50910403 17.75849918 +H 8.35005033 2.46403385 17.19886735 +H 7.00844051 4.50223724 17.20670819 +O 1.07118111 2.4054961 17.19606096 +O 2.83648497 1.30078511 18.08428659 +C 1.70719919 1.73594634 18.17064254 +H 1.08539055 1.63093208 19.07598312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1405, +label = "CC(O)=[Pt] + CN=[Pt] <=> CN=C(O)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89244e-06,'m^2/(molecule*s)'), n=-0.0389105, Ea=(122.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02026, dn = +|- 0.00258449, dEa = +|- 0.016277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,S} {13,S} +3 *2 N u0 p1 c0 {5,S} {6,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0103036 1.6441286 12.62865929 +Pt 2.8399198 1.67757433 12.54372454 +Pt 5.69288168 1.64880925 12.6464541 +Pt 1.38441457 4.12690043 12.66387189 +Pt 4.2834531 4.12354524 12.66596337 +Pt 7.08289702 4.06344722 12.66553736 +Pt 2.8323208 6.53992013 12.59549038 +Pt 5.66762815 6.52292113 12.59458667 +Pt 8.49792523 6.52710704 12.5966392 +Pt 0.03570494 -0.05826071 14.90204753 +Pt 2.84394439 0.09613704 14.82759697 +Pt 5.65181934 -0.04641901 14.91466857 +Pt 1.45615386 2.45534704 14.89796589 +Pt 4.24750012 2.45232756 14.9138451 +Pt 7.11978671 2.30639261 15.14969569 +Pt 2.83891871 4.90152507 14.9534284 +Pt 5.67549317 4.89646098 15.08017612 +Pt 8.49353579 4.90932095 15.08765223 +O 8.39196067 2.27235641 17.70213574 +C 6.02921038 2.39391492 18.00492986 +C 7.21512829 2.36074211 17.08329592 +H 5.14907418 2.79162812 17.50143281 +H 5.80515378 1.36049531 18.31309648 +H 6.24564889 2.98732561 18.90347564 +H 8.28652277 2.37296531 18.67247963 +N 7.07818617 4.97146484 16.54041798 +C 7.0721087 5.90929156 17.65614028 +H 7.01247911 6.97356939 17.376113 +H 6.20801397 5.68064089 18.2953381 +H 7.99222031 5.75942761 18.23736081 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1406, +label = "CC=[Pt] + O=CC=[Pt] <=> CC=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.77676e-09,'m^2/(molecule*s)'), n=0.0596859, Ea=(153.082,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01335, dn = +|- 0.00170917, dEa = +|- 0.0107643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *1 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02872477 1.65642183 12.65730935 +Pt 2.83081903 1.6413344 12.56568942 +Pt 5.6800203 1.66195328 12.62272418 +Pt 1.4124049 4.11234965 12.5755085 +Pt 4.25326795 4.10798603 12.59756016 +Pt 7.06789121 4.06650743 12.66954774 +Pt 2.84238737 6.55901943 12.60676674 +Pt 5.62844203 6.56291176 12.64779783 +Pt 8.47208562 6.54533842 12.56109778 +Pt 0.0506481 0.01996085 15.04790264 +Pt 2.85010176 0.0341811 14.93049248 +Pt 5.60348119 -0.00564544 14.84949462 +Pt 1.48748281 2.52036857 14.85968471 +Pt 4.23031415 2.48208965 14.88808741 +Pt 7.08646874 2.504459 15.2085489 +Pt 2.84596987 4.93576964 14.91862516 +Pt 5.67591127 4.95416739 14.96940761 +Pt 8.52564014 4.96364077 14.91845227 +C 5.79966803 3.05478837 18.01870045 +C 6.94321308 3.10070972 17.07245651 +H 5.49499737 4.08833109 18.2360047 +H 4.93378064 2.50583792 17.65212858 +H 6.13862474 2.63436582 18.97604029 +H 7.83081142 3.59211889 17.47211395 +O 7.51870526 -0.05894561 18.73569589 +C 7.13179892 0.29203714 17.63030905 +C 7.97037225 1.11757955 16.73010349 +H 6.13283578 -0.0135736 17.23761806 +H 8.84545138 1.51978311 17.24201413 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1407, +label = "CC(C)=[Pt] + [Pt] <=> CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000507792,'m^2/(molecule*s)'), n=-0.599958, Ea=(219.803,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07691, dn = +|- 0.00954645, dEa = +|- 0.0601233 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,D} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04107683 1.6327059 12.66346821 +Pt 2.79848526 1.61309567 12.56646688 +Pt 5.674328 1.63673813 12.61648463 +Pt 1.41918914 4.07221097 12.59017843 +Pt 4.25402153 4.09261637 12.61609073 +Pt 7.06925304 4.07770378 12.62921982 +Pt 2.82536732 6.53278265 12.61048195 +Pt 5.64383136 6.49806296 12.66128714 +Pt 8.48569094 6.54320747 12.5884366 +Pt -0.00649806 -0.01497149 14.96505718 +Pt 2.82164586 -0.01335746 14.93186392 +Pt 5.6627144 -0.003373 14.93045407 +Pt 1.40871337 2.43530142 14.93528004 +Pt 4.17809308 2.40526821 14.84429305 +Pt 7.08870619 2.46909273 15.16110161 +Pt 2.8350504 4.89498657 14.93540977 +Pt 5.68505008 4.87665027 15.15996852 +Pt 8.54644825 4.92655037 14.91165177 +C 5.43222202 3.10042178 17.72481691 +C 7.67721651 4.46386113 17.86042109 +C 6.33030608 3.63706508 16.63009634 +H 4.62413542 2.51145101 17.27879125 +H 4.98061336 3.91847727 18.29421505 +H 5.98418416 2.44977567 18.40938949 +H 8.58135222 5.09589253 17.87586705 +H 7.943962 3.52955564 18.3459967 +H 6.91406281 5.04240715 18.37479394 +H 8.00605569 4.63209801 16.52772997 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1408, +label = "O=C=C[Pt] + ON[Pt] <=> ON=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.99077e-11,'m^2/(molecule*s)'), n=0.697529, Ea=(108.485,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03672, dn = +|- 0.00464654, dEa = +|- 0.0292638 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02376954 1.65164958 12.62996835 +Pt 2.81522882 1.64445637 12.58915927 +Pt 5.6635484 1.64867798 12.61635706 +Pt 1.42235688 4.05596138 12.65361529 +Pt 4.23481595 4.09286243 12.59211925 +Pt 7.06861078 4.08270614 12.61254866 +Pt 2.8671877 6.55391423 12.66443416 +Pt 5.64785808 6.55077113 12.58893356 +Pt 8.51418466 6.52893122 12.55320741 +Pt -0.05075096 0.02141702 15.03262206 +Pt 2.88746623 -0.03374864 14.84267603 +Pt 5.62299954 -0.00284689 14.92138001 +Pt 1.37732631 2.47933896 15.02871845 +Pt 4.17703906 2.4704612 14.91038106 +Pt 6.92420217 2.54023596 15.02527976 +Pt 2.80009372 4.92011514 14.95827411 +Pt 5.60775269 4.95539763 14.89843063 +Pt 8.47943052 4.93321564 14.91647327 +O 7.18493569 4.5886124 18.36473323 +C 6.99023219 2.40369159 17.1506176 +C 7.03608115 3.5890538 17.78792224 +H 6.26033698 1.70451106 17.55754865 +O 1.69125699 0.57461832 17.36764165 +N 0.71289856 1.21203906 16.52420593 +H -0.3144977 1.82168552 17.11453214 +H 2.18961732 1.31551706 17.76107565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1409, +label = "C=CC=[Pt] + CN[Pt] <=> C=CC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32189e-13,'m^2/(molecule*s)'), n=1.59863, Ea=(35.4599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01375, dn = +|- 0.00175998, dEa = +|- 0.0110843 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03705961 1.64598659 12.60689336 +Pt 2.85978091 1.66737183 12.64508868 +Pt 5.62877222 1.67164273 12.65584331 +Pt 1.3934645 4.09888407 12.60646519 +Pt 4.24513543 4.08549164 12.63572527 +Pt 7.07044825 4.10481274 12.62798253 +Pt 2.81513796 6.55689107 12.57347958 +Pt 5.64294711 6.52619075 12.6235772 +Pt 8.48220551 6.52600089 12.62489075 +Pt -0.0387399 0.02063618 14.93930315 +Pt 2.7614881 0.02433582 14.91607161 +Pt 5.64505511 0.05720879 14.89696868 +Pt 1.3293338 2.44347427 14.89210766 +Pt 4.01261009 2.45745948 15.2539385 +Pt 7.05943308 2.4838829 15.00331554 +Pt 2.80598571 4.98515543 14.86193974 +Pt 5.63293869 4.93039062 15.04264595 +Pt 8.53662215 4.99696368 15.013644 +C 5.09874123 2.76902748 17.13345698 +C 3.75488728 3.19860218 17.33484161 +C 6.12601542 3.56344965 16.49726529 +H 5.3986278 1.82671796 17.58432443 +H 3.10663957 2.59315636 17.96117769 +H 3.51734912 4.25753289 17.29594939 +H 7.15592304 4.11344527 17.04645144 +N 8.39191031 4.7496532 17.08924035 +C 8.50102098 5.9040297 17.987292 +H 9.45581249 6.42857771 17.86628652 +H 7.69022449 6.60490261 17.77558102 +H 8.4163155 5.56034474 19.02526349 +H 9.08258662 4.04417294 17.34716896 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1410, +label = "OCO[Pt] + C=[Pt] <=> C#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68324e-14,'m^2/(molecule*s)'), n=1.72054, Ea=(36.5553,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02846, dn = +|- 0.00361523, dEa = +|- 0.0227686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00725387 1.62476829 12.59634182 +Pt 2.83917696 1.63673675 12.6252192 +Pt 5.6511593 1.62438383 12.60998102 +Pt 1.39580162 4.07805244 12.58904846 +Pt 4.23454975 4.06616659 12.60906894 +Pt 7.0667968 4.06732021 12.62018435 +Pt 2.81386763 6.53106345 12.60611466 +Pt 5.63400159 6.53111509 12.60711166 +Pt 8.49425051 6.53082943 12.61892055 +Pt -0.0076528 -0.0377533 14.97367953 +Pt 2.79355456 -0.04657781 14.92195939 +Pt 5.61252767 -0.08280591 15.0029209 +Pt 1.39667021 2.43810283 14.9224364 +Pt 4.16780677 2.43149329 14.96628741 +Pt 7.10828275 2.45478949 14.96713561 +Pt 2.79063038 4.86369589 14.90828058 +Pt 5.63937733 4.89703933 14.92475316 +Pt 8.4704166 4.87879763 14.94303977 +O 5.45382981 4.37495543 17.62418695 +O 4.63730178 2.1846538 17.08525327 +C 4.60675258 3.26968671 17.97711574 +H 4.89869356 2.89229291 18.9651176 +H 3.59547142 3.68200823 18.00179994 +H 6.38049961 4.10844416 17.72549477 +C 6.80771738 0.93377155 16.29933581 +H 7.47891917 0.55221388 17.08652175 +H 5.78433423 1.55183911 16.87754696 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1411, +label = "[Pt]=CCC=[Pt] + C[Pt] <=> C=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.32966e-14,'m^2/(molecule*s)'), n=1.2628, Ea=(69.2035,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03917, dn = +|- 0.00495013, dEa = +|- 0.0311758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {13,D} +8 *1 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {7,D} +14 *2 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02333664 1.63261048 12.63935183 +Pt 2.85235706 1.6353401 12.59837451 +Pt 5.67679522 1.62191301 12.68658081 +Pt 1.44554864 4.07183286 12.57014839 +Pt 4.27468947 4.06026945 12.64577595 +Pt 7.08349447 4.06872796 12.60498642 +Pt 2.8159368 6.54655306 12.64586498 +Pt 5.652946 6.50457825 12.60556983 +Pt 8.51858773 6.55333975 12.59440723 +Pt 0.06140593 -0.00666754 14.93763201 +Pt 2.82980228 -0.02212811 14.87614876 +Pt 5.73594494 0.00475131 15.10340496 +Pt 1.43396922 2.44173792 14.90725476 +Pt 4.21818554 2.39818378 15.06083606 +Pt 7.13680927 2.51898054 15.1286089 +Pt 2.89716649 4.88416105 14.91488461 +Pt 5.73916521 4.90954708 15.06538712 +Pt 8.59957813 4.92155406 14.82668989 +C 5.41513636 3.29452064 17.63021265 +C 6.44790823 3.77352924 16.63219572 +C 4.38958151 2.33140913 17.07284627 +H 4.87935463 4.17885957 18.00878499 +H 5.92536978 2.86032557 18.50534536 +H 7.28056448 4.27313763 17.13552076 +H 3.44705619 2.2645206 17.62241744 +C 5.57311805 0.00864221 17.04376239 +H 6.4380371 0.27785009 17.65265521 +H 4.83662969 -0.62676036 17.53813459 +H 4.85459401 1.22468772 17.24164254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1412, +label = "ON[Pt] + C=[Pt] <=> C[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.12589e-14,'m^2/(molecule*s)'), n=1.7443, Ea=(92.3867,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01444, dn = +|- 0.00184708, dEa = +|- 0.0116329 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00674444 1.64364494 12.59561488 +Pt 2.81563171 1.62607392 12.56642319 +Pt 5.66017907 1.63147428 12.60931538 +Pt 1.41389759 4.09080463 12.58226818 +Pt 4.25707875 4.10410644 12.60923823 +Pt 7.07779108 4.06793621 12.67602729 +Pt 2.82332153 6.54921707 12.60833531 +Pt 5.68802825 6.49477845 12.62742974 +Pt 8.52204801 6.54960588 12.63651189 +Pt 0.04929439 0.00459171 14.87041318 +Pt 2.84410105 0.04151446 14.92909086 +Pt 5.67277915 0.05029879 15.0837346 +Pt 1.40533035 2.48446114 14.91653838 +Pt 4.15658335 2.48050451 14.85717777 +Pt 7.06140633 2.43270166 14.99542152 +Pt 2.80833626 4.93779149 14.91331819 +Pt 5.6764909 4.9537099 15.0737236 +Pt 8.53251107 4.94580604 14.93043483 +O 6.47486303 3.8139721 17.64285605 +N 5.56078533 4.51809941 17.02736633 +H 4.61297121 4.31197226 17.36915942 +H 6.57953622 2.65836244 17.09644664 +C 6.34819865 1.33647428 16.70826484 +H 5.38105891 1.4047342 17.21604778 +H 7.09397676 0.80123598 17.29448904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1413, +label = "OC[Pt] + O=C[Pt] <=> OC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42386e-16,'m^2/(molecule*s)'), n=1.43584, Ea=(125.122,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01257, dn = +|- 0.00160996, dEa = +|- 0.0101395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00206799 1.63770646 12.57898834 +Pt 2.83275499 1.62573079 12.60807737 +Pt 5.66199175 1.63609131 12.59689492 +Pt 1.41590578 4.08877463 12.57652143 +Pt 4.26686833 4.1003598 12.63583898 +Pt 7.05988795 4.10052215 12.63634434 +Pt 2.82960372 6.53878616 12.58684064 +Pt 5.6730548 6.53087107 12.64627793 +Pt 8.48087755 6.54699046 12.61849133 +Pt -0.00375462 0.01707967 14.89809649 +Pt 2.84502302 0.01712263 15.06929918 +Pt 5.66978778 0.00114326 14.91865163 +Pt 1.41761604 2.45491481 14.91587662 +Pt 4.24321005 2.43507857 14.91858482 +Pt 7.09573648 2.43846993 14.91806616 +Pt 2.81071813 4.90205145 14.91113426 +Pt 5.65064764 4.90440098 15.1232338 +Pt 8.51404242 4.89666972 14.91294833 +O 6.31052956 4.11555249 17.86673089 +C 5.61813166 4.95291269 17.09573447 +H 4.73337761 5.3165068 17.62382001 +H 6.33566757 6.27889618 17.25771541 +H 7.00049286 3.66549314 17.33434889 +O 3.85996456 -0.20311602 17.8974161 +C 2.75619069 -0.07782449 17.37975409 +H 2.08601922 0.78470098 17.54701363 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1414, +label = "O=CC[Pt] + CN=[Pt] <=> O=CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.46873e-12,'m^2/(molecule*s)'), n=0.812289, Ea=(155.748,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02822, dn = +|- 0.00358591, dEa = +|- 0.022584 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02035744 1.61010267 12.65557886 +Pt 2.83592816 1.64867247 12.58621279 +Pt 5.66250795 1.66826563 12.57142344 +Pt 1.46455141 4.10521269 12.65044803 +Pt 4.25539702 4.12552949 12.64641125 +Pt 7.08176746 4.09875732 12.59218209 +Pt 2.82990932 6.55408836 12.5973757 +Pt 5.64868679 6.54528806 12.64070102 +Pt 8.47974793 6.54308806 12.57015336 +Pt -0.06944833 0.06589484 15.05698203 +Pt 2.8049932 0.06725061 14.9010382 +Pt 5.56962847 0.08672159 14.84173636 +Pt 1.41447772 2.4899131 14.96080471 +Pt 4.21859382 2.50323611 14.91093779 +Pt 7.09222415 2.46247366 14.91709643 +Pt 2.77761166 4.97657451 15.06896457 +Pt 5.80826391 4.85114678 14.96838627 +Pt 8.52432618 4.92968635 14.90781273 +O 7.37065698 5.33545813 18.74536737 +C 5.79983505 4.89871154 17.00644669 +C 6.8124818 5.700659 17.71707234 +H 5.62444755 3.93083557 17.48353457 +H 4.6386052 5.57760047 16.96954249 +H 7.0301069 6.71051453 17.28313723 +N 3.55671969 6.158874 16.58228761 +C 2.74711309 6.62500065 17.71496379 +H 3.34395293 7.31828019 18.31682882 +H 1.83824128 7.13799721 17.38273763 +H 2.45869579 5.76388152 18.32662677 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1415, +label = "C=C=C[Pt] + O=C=C=[Pt] <=> C=C=C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.35986e-13,'m^2/(molecule*s)'), n=1.69483, Ea=(246.004,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02371, dn = +|- 0.00301966, dEa = +|- 0.0190178 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02458542 1.63937794 12.60783529 +Pt 2.85190705 1.64529457 12.62049262 +Pt 5.65191938 1.65366839 12.62392884 +Pt 1.41033431 4.08736983 12.60450775 +Pt 4.25644279 4.06815738 12.62374554 +Pt 7.08622044 4.09137064 12.62381813 +Pt 2.83275028 6.54037939 12.57145476 +Pt 5.65531515 6.51102217 12.61218841 +Pt 8.49165213 6.53524566 12.60493611 +Pt 0.00095946 -0.00295568 14.93227534 +Pt 2.79338301 -0.0194993 14.90819899 +Pt 5.70840746 0.02263269 14.88320915 +Pt 1.38500237 2.42822548 14.90319951 +Pt 4.10505536 2.36600262 15.09747539 +Pt 7.12879372 2.44288847 14.97624562 +Pt 2.87042913 4.9299219 14.88190558 +Pt 5.67587418 4.93648471 14.98736477 +Pt 8.61735046 4.97778896 14.9561231 +C 4.02847597 2.33727503 17.276956 +C 5.18023429 2.99709407 16.85872241 +C 6.31645485 3.60695524 16.57176298 +H 4.11836061 1.33027352 17.67713766 +H 3.19526468 2.91981561 17.66055347 +H 7.37403646 4.25701282 17.11632998 +O 9.99349501 5.7789895 18.79492186 +C 9.3689117 5.42541709 17.85265546 +C 8.54384424 4.97976735 16.92951945 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1416, +label = "C[Pt] + O[Pt] <=> O=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.73815e-20,'m^2/(molecule*s)'), n=2.40856, Ea=(133.714,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03519, dn = +|- 0.00445574, dEa = +|- 0.0280621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01735597 1.64444163 12.63206035 +Pt 2.8293117 1.64850251 12.58384152 +Pt 5.67540288 1.64494653 12.63393235 +Pt 1.40476109 4.09120719 12.57849708 +Pt 4.25237897 4.09106972 12.5791373 +Pt 7.07527159 4.07677856 12.60262039 +Pt 2.82834781 6.54741532 12.59227378 +Pt 5.64027536 6.57620444 12.63074027 +Pt 8.51118682 6.57730713 12.63034178 +Pt 0.04792102 -0.06021873 14.97367945 +Pt 2.82658473 0.01593124 14.93078525 +Pt 5.60466718 -0.05867925 14.9764399 +Pt 1.417256 2.44738491 14.90578323 +Pt 4.23683048 2.44759556 14.90801896 +Pt 7.07510681 2.62264395 15.02379113 +Pt 2.82597859 4.83865963 14.87540944 +Pt 5.64820756 4.92852909 14.91112667 +Pt 8.49784809 4.93054642 14.9084823 +C 7.09800424 2.60765956 17.38651022 +H 8.00098784 2.31034726 17.92280603 +H 6.18685269 2.35719895 17.93175471 +H 7.12867866 3.68926754 17.26198258 +O 7.07380549 0.1406447 16.40127668 +H 7.08055686 1.5039691 16.66486149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1417, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.56094e-14,'m^2/(molecule*s)'), n=1.53835, Ea=(145.859,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03052, dn = +|- 0.00387372, dEa = +|- 0.0243966 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01347065 1.63373655 12.63240448 +Pt 2.83697416 1.61945573 12.6077154 +Pt 5.68744851 1.63995631 12.63876503 +Pt 1.4117322 4.07716048 12.60040758 +Pt 4.24979151 4.08005114 12.5939807 +Pt 7.07984569 4.05387983 12.64459317 +Pt 2.82844094 6.53241157 12.58857372 +Pt 5.6744088 6.53187888 12.61186511 +Pt 8.46730615 6.54374772 12.62356461 +Pt -0.0233992 -0.07094767 14.93519607 +Pt 2.86203176 -0.04143521 15.1276405 +Pt 5.65665463 -0.03381594 14.9157694 +Pt 1.4385582 2.49127486 14.94359182 +Pt 4.27645849 2.44367145 14.91125505 +Pt 7.06215716 2.43381677 15.21718175 +Pt 2.83781028 4.88635447 14.91838967 +Pt 5.6695801 4.86038776 14.9295979 +Pt 8.50142602 4.89999152 14.92561007 +C 6.17018041 1.77297801 18.08526328 +C 7.20820218 2.42985421 17.21969525 +H 5.22024204 2.32551477 18.04351608 +H 5.95933373 0.74212835 17.79120042 +H 6.50191822 1.78451604 19.1322698 +H 7.53370372 3.40709405 17.59546211 +N 1.02482309 1.06977054 17.43379243 +C 1.38769174 0.89125577 16.17884368 +H 1.04137425 0.27158769 18.06701653 +H -0.04390637 1.68970468 17.42408267 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1418, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31724e-08,'m^2/(molecule*s)'), n=0.843724, Ea=(160.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04596, dn = +|- 0.00578958, dEa = +|- 0.0364626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03203344 1.63373042 12.72386465 +Pt 2.83359478 1.66555495 12.57420583 +Pt 5.6965683 1.63032483 12.69760667 +Pt 1.43472203 4.10291019 12.57774832 +Pt 4.27691359 4.10939537 12.58416956 +Pt 7.10851527 4.0706558 12.59593475 +Pt 2.8420639 6.56215812 12.65441056 +Pt 5.64900088 6.58240325 12.6228675 +Pt 8.5210905 6.58627404 12.60313212 +Pt 0.04808126 0.10757907 15.16459267 +Pt 2.87920422 0.09556819 14.89771693 +Pt 5.76718944 0.09653776 15.08682951 +Pt 1.39631804 2.50274386 14.91996338 +Pt 4.2560317 2.43865739 14.94053259 +Pt 7.07426588 2.64421751 15.32725363 +Pt 2.83405814 4.93441218 14.95835531 +Pt 5.82796442 5.04223639 14.90489851 +Pt 8.60360812 5.0012326 14.8585323 +C 4.98867564 4.27195176 17.25309385 +C 6.36338926 4.11799298 16.72879131 +C 4.23169172 4.07718109 16.01948383 +H 4.66681084 3.85305706 18.21312524 +H 4.66038372 5.61308637 17.39570045 +H 7.19697882 4.43617761 17.35640518 +O -2.46032062 -0.20228344 17.29176566 +C -1.29951095 -0.2226534 17.81203041 +C -0.03436484 -0.31098283 17.16591285 +H -1.298242 -0.23395408 18.91453873 +H 0.79109201 0.10742718 17.74837369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1419, +label = "OC=[Pt] + vacantX <=> [Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.46956e-14,'m^2/(molecule*s)'), n=1.57653, Ea=(15.7557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01271, dn = +|- 0.00162684, dEa = +|- 0.0102458 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,D} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {3,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 X u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {6,S} +6 *5 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02433602 1.64886141 12.64431459 +Pt 2.8210462 1.65211285 12.58614494 +Pt 5.66852849 1.66914725 12.6390117 +Pt 1.40320401 4.10517338 12.59432019 +Pt 4.23461936 4.10756314 12.60304416 +Pt 7.0649115 4.0840125 12.64061266 +Pt 2.8300244 6.56218492 12.6112724 +Pt 5.6494277 6.55788641 12.59664073 +Pt 8.48398893 6.5582132 12.581831 +Pt -0.02224041 0.02161516 15.03963651 +Pt 2.79526627 0.0369881 14.91805985 +Pt 5.62046287 0.02054579 14.90882636 +Pt 1.4051805 2.49068678 14.90923137 +Pt 4.19849944 2.49097084 14.92479855 +Pt 7.03231892 2.505094 15.12769618 +Pt 2.80223407 4.94552737 14.92934279 +Pt 5.62543764 4.96758636 14.93290671 +Pt 8.46964507 4.95871784 14.91887376 +O 7.72497631 1.33229712 17.63200948 +C 7.1672767 2.29541906 17.05752628 +H 6.72850948 3.06394264 17.70907973 +H 8.16829978 0.54820817 16.6703986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1420, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.18705e-13,'m^2/(molecule*s)'), n=2.29948, Ea=(137.888,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03581, dn = +|- 0.00453278, dEa = +|- 0.0285473 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *4 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *2 N u0 p1 c0 {5,S} {6,S} {7,S} {8,vdW} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *1 X u0 p0 c0 {4,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 *4 N u0 p1 c0 {5,D} {7,S} {8,vdW} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01936441 1.65161549 12.60865643 +Pt 2.86317146 1.63942812 12.59590295 +Pt 5.71353976 1.64617191 12.62598637 +Pt 1.46160425 4.07001059 12.62694657 +Pt 4.28192692 4.09138489 12.58186588 +Pt 7.11677303 4.07888325 12.62242622 +Pt 2.88972483 6.549103 12.62871782 +Pt 5.69532755 6.54928809 12.59528193 +Pt 8.51297314 6.55788218 12.61465306 +Pt 0.02657175 0.01945995 14.95997832 +Pt 3.02331459 -0.0580155 14.94289574 +Pt 5.75140699 -0.00823948 14.93712369 +Pt 1.45968763 2.49481672 14.9567507 +Pt 4.30453341 2.47234663 14.89281823 +Pt 7.07823467 2.51331129 15.06378971 +Pt 2.91004541 4.91089187 14.93295695 +Pt 5.7172827 4.92455764 14.88871028 +Pt 8.59762865 4.91633776 14.92522749 +N 7.32317332 2.42897919 17.11705826 +H 6.47276891 2.03940774 17.52538468 +H 7.38281418 3.38748906 17.46466625 +H 8.81755511 1.50810531 17.12575424 +O 2.09994109 0.47530663 16.93196009 +N 1.04651378 1.08452496 16.44626175 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1421, +label = "NC=[Pt] + O=C=[Pt] <=> NC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.77951e-12,'m^2/(molecule*s)'), n=1.15402, Ea=(121.107,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02784, dn = +|- 0.00353809, dEa = +|- 0.0222828 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,D} +8 *3 C u0 p0 c0 {7,D} {9,D} +9 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00320137 1.64284418 12.58338602 +Pt 2.83804386 1.61930477 12.63197459 +Pt 5.66410921 1.63952485 12.60345804 +Pt 1.42617312 4.08617455 12.56772601 +Pt 4.27138954 4.09741871 12.63823962 +Pt 7.06636056 4.0988197 12.62841786 +Pt 2.82858837 6.53898997 12.58258395 +Pt 5.67347069 6.53697262 12.6326529 +Pt 8.47668239 6.55538588 12.62771485 +Pt -0.02186675 0.01796299 14.88385036 +Pt 2.85009613 0.02645186 15.09449125 +Pt 5.68172243 0.00510639 14.92634156 +Pt 1.42095278 2.47176153 14.91768157 +Pt 4.25735671 2.45846689 14.94295265 +Pt 7.09137187 2.44841065 14.92700183 +Pt 2.82885143 4.9056544 14.91594106 +Pt 5.67628796 4.89552044 15.09870331 +Pt 8.54290456 4.88471232 14.88929024 +N 4.90019692 5.19809488 17.92824079 +C 5.95666985 5.21478799 17.08407576 +H 5.01258709 4.95415124 18.90121655 +H 4.00176812 5.55645293 17.6383896 +H 6.8354769 4.73623077 17.51688703 +O 6.94588289 7.56314115 18.03983605 +C 6.77954839 7.01969039 17.00769797 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1422, +label = "CC=C[Pt] + C#[Pt] <=> C$[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00030806,'m^2/(molecule*s)'), n=-0.533514, Ea=(220.048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02202, dn = +|- 0.00280635, dEa = +|- 0.0176743 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,T} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,Q} +12 *5 X u0 p0 c0 {11,Q} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01930243 1.6479625 12.61582763 +Pt 2.86387586 1.67350724 12.63265755 +Pt 5.67228851 1.66270609 12.61286017 +Pt 1.41883654 4.1149592 12.59590664 +Pt 4.25702514 4.08480264 12.63769898 +Pt 7.07868691 4.11758026 12.59800889 +Pt 2.85429436 6.56137993 12.61471816 +Pt 5.63579746 6.58643297 12.61854859 +Pt 8.49798955 6.57034033 12.59927701 +Pt -0.03107773 0.08359794 15.20928088 +Pt 2.79790136 0.04063483 14.91541002 +Pt 5.63124161 -0.02903087 14.94848901 +Pt 1.48491735 2.52068178 14.92379258 +Pt 4.31127677 2.48726289 15.10689327 +Pt 7.16178179 2.59322478 14.94421352 +Pt 2.86018405 4.91245791 14.9235823 +Pt 5.66407192 5.00721228 14.91754582 +Pt 8.50840813 4.96291106 14.9280516 +C 3.16064131 2.42641193 19.11617089 +C 3.7882374 1.81232171 17.90840652 +C 4.78734091 2.39017686 17.1684362 +H 2.1042941 2.6301532 18.89291462 +H 3.16300721 1.73283457 19.96451412 +H 3.64024131 3.36329267 19.40220699 +H 3.38781207 0.84812538 17.59735096 +H 5.20684641 3.33341388 17.52189428 +C 6.86531396 1.00893253 16.08473161 +H 5.93641854 1.54089672 16.96716045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1423, +label = "C=C(O)[Pt] + C[Pt] <=> C=C(C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.52017e-19,'m^2/(molecule*s)'), n=1.89471, Ea=(91.5641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04264, dn = +|- 0.00537935, dEa = +|- 0.033879 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03665654 1.64011075 12.6279852 +Pt 2.82153264 1.61586081 12.55931306 +Pt 5.67513669 1.64377016 12.62656726 +Pt 1.39485465 4.08522848 12.60209777 +Pt 4.24706602 4.08694272 12.59623283 +Pt 7.07324058 4.0957072 12.62908579 +Pt 2.82090509 6.54160138 12.59484739 +Pt 5.64347278 6.51719993 12.63238767 +Pt 8.48655847 6.51491427 12.63756883 +Pt -0.03529894 0.00753817 14.94750974 +Pt 2.80050998 0.00040869 14.92653334 +Pt 5.64830881 0.00790289 14.92341378 +Pt 1.42132045 2.40956415 14.88380953 +Pt 4.18881173 2.41813611 14.88258061 +Pt 7.06135959 2.50067347 15.09260923 +Pt 2.80667117 4.9047133 14.88415304 +Pt 5.58930256 4.91527997 15.03106886 +Pt 8.47620424 4.88161854 15.04877346 +O 6.95431858 2.43585272 17.9803163 +C 5.85092685 4.33563764 17.01641972 +C 6.92902521 3.30016564 16.93577443 +H 4.93227158 3.88517599 17.40044906 +H 6.10692584 5.2329187 17.57871346 +H 7.4703055 1.64835979 17.73149986 +C 8.6668681 4.40996447 17.34675584 +H 9.2861681 3.55151377 17.5805728 +H 8.07683925 4.75719041 18.19059504 +H 9.32316561 5.26113759 17.08854565 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1424, +label = "O=CO[Pt] + N[Pt] <=> N=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18449e-10,'m^2/(molecule*s)'), n=0.410529, Ea=(82.3575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02386, dn = +|- 0.00303801, dEa = +|- 0.0191333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01071027 1.64584361 12.59628773 +Pt 2.85090884 1.64569722 12.59857507 +Pt 5.67922139 1.64408339 12.6205744 +Pt 1.43171804 4.09643817 12.59949195 +Pt 4.24828907 4.05690134 12.65944571 +Pt 7.0934712 4.08975701 12.59766125 +Pt 2.80660625 6.552286 12.65564561 +Pt 5.65169794 6.53023538 12.55279953 +Pt 8.51253721 6.54915702 12.59830238 +Pt 0.04839077 0.00553195 14.91375087 +Pt 2.79009901 -0.0225764 14.8538614 +Pt 5.71666003 0.01500587 15.03901735 +Pt 1.48465303 2.47948327 14.91898613 +Pt 4.2897412 2.48878274 15.0482311 +Pt 7.21074613 2.53241114 14.92331396 +Pt 2.87188341 4.92633987 14.95713243 +Pt 5.69344293 4.94214124 14.92031475 +Pt 8.55192939 4.9497419 14.92160669 +O 6.97022941 2.39975709 17.25974105 +O 7.63047281 0.90640075 18.83283101 +C 7.87973332 1.82041174 18.08170344 +H 8.86496672 2.30395703 17.9873402 +N 4.93276332 1.20591416 16.513747 +H 4.17360503 0.75989107 17.03682977 +H 6.01395614 1.81779933 17.15128259 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1425, +label = "C=C=C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.21842e-15,'m^2/(molecule*s)'), n=1.6179, Ea=(116.873,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02319, dn = +|- 0.00295301, dEa = +|- 0.018598 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0286913 1.66694334 12.63685495 +Pt 2.83352319 1.63130752 12.61274686 +Pt 5.68031596 1.63020862 12.61118063 +Pt 1.45283747 4.11030029 12.62775986 +Pt 4.24742993 4.08646131 12.60083328 +Pt 7.10105029 4.08670079 12.61627017 +Pt 2.81434466 6.52496198 12.67790282 +Pt 5.68381019 6.54695613 12.62904782 +Pt 8.50030524 6.55104167 12.62673986 +Pt 0.01587966 0.04448882 14.93103784 +Pt 2.76788802 -0.01392533 15.05578973 +Pt 5.7562674 -0.01892283 15.0177323 +Pt 1.40538054 2.48553776 14.90870081 +Pt 4.22021629 2.51766792 14.90617526 +Pt 7.14949435 2.48401472 15.13370092 +Pt 2.86409666 4.93310729 15.1824595 +Pt 5.70404003 4.9682306 14.9394571 +Pt 8.55385724 4.91411322 14.91814125 +C 3.80590096 4.41487572 17.03141176 +C 5.0019639 3.76893501 16.45097744 +C 6.1210041 2.9669851 16.87523257 +H 3.14734469 3.75019038 17.59580649 +H 4.0041334 5.34975397 17.56023395 +H 6.7088585 3.22421791 17.76109723 +O 2.95530717 0.23724752 18.03987432 +C 4.60979052 0.9921525 16.33418752 +C 3.44068845 0.41306142 16.96153935 +H 5.4467313 1.74802686 17.064043 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1426, +label = "ON[Pt] + O=CC#[Pt] <=> ON=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05765e-19,'m^2/(molecule*s)'), n=2.8083, Ea=(132.098,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01924, dn = +|- 0.00245523, dEa = +|- 0.015463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *3 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01771518 1.64891205 12.63212061 +Pt 2.81930936 1.6498058 12.60005897 +Pt 5.67632517 1.65962661 12.64603941 +Pt 1.410127 4.07228496 12.63303573 +Pt 4.23602642 4.09714833 12.59676163 +Pt 7.0665399 4.07790168 12.63196487 +Pt 2.84435148 6.5498693 12.63006887 +Pt 5.64893178 6.55365192 12.59965443 +Pt 8.48842297 6.54863967 12.57565299 +Pt -0.03585003 -0.0073856 15.02340309 +Pt 2.8568323 0.00278708 14.92068033 +Pt 5.62527623 -0.0030484 14.91101429 +Pt 1.40658246 2.47269694 15.0420768 +Pt 4.20019063 2.48743363 14.92159667 +Pt 7.00990507 2.5155019 15.07805263 +Pt 2.7985854 4.9209644 14.94257075 +Pt 5.61838876 4.94005477 14.92201017 +Pt 8.47570746 4.94407868 14.91495395 +O 7.29847789 3.36537242 17.82233112 +N 7.23584061 2.27514638 17.0259009 +H 8.413782 1.60417642 17.04553645 +H 6.95775432 4.15484715 17.33787784 +O 10.23564724 -0.5786698 18.02013661 +C 10.34995603 0.52917171 17.51124507 +C 9.43957708 1.05891973 16.43605183 +H 11.09032015 1.26514427 17.87944967 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1427, +label = "[Pt]C#N + N=[Pt] <=> N#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56461e-07,'m^2/(molecule*s)'), n=0.785231, Ea=(158.869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0247, dn = +|- 0.00314413, dEa = +|- 0.0198017 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,D} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03485775 1.65961307 12.63257553 +Pt 2.81751658 1.60552133 12.62695832 +Pt 5.67201122 1.66098091 12.63403912 +Pt 1.3994626 4.09063727 12.60283188 +Pt 4.23632055 4.09058962 12.60251667 +Pt 7.06478461 4.09517697 12.59730954 +Pt 2.81896633 6.54679542 12.58896159 +Pt 5.65294052 6.56339679 12.60762994 +Pt 8.47881906 6.5631951 12.60582572 +Pt -0.06040121 0.04453695 14.92096969 +Pt 2.80422856 0.03566761 15.14418062 +Pt 5.6664789 0.0423816 14.91934037 +Pt 1.4161727 2.44158285 14.93215063 +Pt 4.188875 2.44219524 14.93107838 +Pt 7.0459412 2.50531866 15.08509644 +Pt 2.80422764 4.9201561 14.91227997 +Pt 5.52794983 4.91948883 14.91659548 +Pt 8.57264714 4.91496463 14.91447905 +N 7.00683135 2.64762784 18.18223189 +C 7.02882127 3.13448589 17.09952424 +N 7.0524887 5.55181837 16.04914632 +H 7.04372829 4.44750966 16.89545831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1428, +label = "CCC[Pt] + [Pt]C#N <=> CCCC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38561e-08,'m^2/(molecule*s)'), n=-0.816893, Ea=(136.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01354, dn = +|- 0.00173269, dEa = +|- 0.0109124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,T} +13 *2 C u0 p0 c0 {12,T} {14,S} +14 *4 X u0 p0 c0 {13,S} +products: +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01306955 1.6147171 12.61524916 +Pt 2.82773014 1.63958576 12.57710028 +Pt 5.67115897 1.64309369 12.57485674 +Pt 1.42586784 4.10032364 12.60143497 +Pt 4.25450856 4.10056568 12.61888468 +Pt 7.05440364 4.11883664 12.63320261 +Pt 2.83636935 6.53273047 12.6119898 +Pt 5.65876412 6.52276445 12.64398909 +Pt 8.4944274 6.54363322 12.58205629 +Pt -0.01907642 0.17482601 14.94088455 +Pt 2.84752425 0.02119488 14.90142833 +Pt 5.64196687 0.01920149 14.89330499 +Pt 1.43975417 2.50350514 14.93580855 +Pt 4.23941801 2.40974057 14.88507643 +Pt 7.08862061 2.48509389 14.89485028 +Pt 2.82627642 4.87092957 14.9916694 +Pt 5.71996457 4.85679236 15.12480793 +Pt 8.52469743 4.93026406 14.92435897 +C 6.33077185 5.21453503 18.41986439 +C 6.55876899 4.45284301 19.74039679 +C 5.43362305 4.38985065 17.53034488 +H 5.88359548 6.18877314 18.62272047 +H 7.29018113 5.38903203 17.92644685 +H 5.61575882 4.28020387 20.26506888 +H 7.20736117 5.03802841 20.39588819 +H 7.03449912 3.48471389 19.56503572 +H 5.88805529 3.46175107 17.17723858 +H 4.45860427 4.14400804 17.95001109 +N 4.03613672 6.71215966 16.95188974 +C 4.33309675 5.65223588 16.38554391 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1429, +label = "C=C=C=[Pt] + N=[Pt] <=> C=C=C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00186609,'m^2/(molecule*s)'), n=-0.833323, Ea=(241.558,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04597, dn = +|- 0.00579098, dEa = +|- 0.0364715 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 *3 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02775633 1.6485309 12.62913693 +Pt 2.81246494 1.64334348 12.59983707 +Pt 5.65742414 1.65136964 12.62490363 +Pt 1.41288847 4.05862964 12.65401193 +Pt 4.23096311 4.09424188 12.60002812 +Pt 7.05930023 4.07703015 12.62858881 +Pt 2.8528536 6.55189537 12.65421451 +Pt 5.64468832 6.54715932 12.59935322 +Pt 8.50070007 6.53228066 12.55967377 +Pt -0.06112659 -0.00130778 15.02549472 +Pt 2.85843385 -0.01882936 14.88338136 +Pt 5.59809895 0.00012092 14.92041807 +Pt 1.37885401 2.50176092 15.02763745 +Pt 4.16864424 2.47579603 14.92345628 +Pt 6.95623754 2.51884904 15.03445055 +Pt 2.78895672 4.92427191 14.95210513 +Pt 5.60055814 4.95403579 14.92456716 +Pt 8.45820509 4.95446495 14.92228715 +C 7.05245299 2.3968469 19.4981063 +C 7.14496391 2.35261945 18.17563377 +C 7.16898262 2.35538837 16.90793363 +H 7.46748077 3.22327842 20.06787441 +H 6.55927847 1.60927101 20.06027027 +N 9.2374719 1.20054913 16.43859653 +H 9.9493031 0.7911585 17.0585288 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1430, +label = "NN=[Pt] + OC#[Pt] <=> NN[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38769e-09,'m^2/(molecule*s)'), n=1.23954, Ea=(74.036,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04347, dn = +|- 0.00548219, dEa = +|- 0.0345267 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {4,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03674903 1.61543305 12.69062617 +Pt 2.83356806 1.60748923 12.58928176 +Pt 5.69324917 1.64947457 12.68365082 +Pt 1.38291874 4.0885054 12.60119592 +Pt 4.19622795 4.06075818 12.55223122 +Pt 7.08077554 4.06966705 12.59466035 +Pt 2.83856522 6.55212093 12.64598536 +Pt 5.64267277 6.57372694 12.57971668 +Pt 8.49896596 6.53071229 12.66628979 +Pt -0.02600177 0.00246921 15.24970785 +Pt 2.8292241 -0.0007375 15.03542051 +Pt 5.67434082 0.01310495 14.97698993 +Pt 1.42465055 2.44016699 14.88419732 +Pt 4.19342889 2.42688174 14.92887168 +Pt 7.01699001 2.51243776 15.2153929 +Pt 2.76287111 4.88990117 14.91607661 +Pt 5.547675 4.89389571 14.75506887 +Pt 8.47865782 4.87550469 15.04402116 +N 8.32674892 3.41131544 17.70382765 +N 7.56523391 3.90072303 16.71972986 +H 9.10162302 2.79431668 17.46222876 +H 8.44368741 4.00808527 18.51705648 +O 5.96642043 5.89581408 17.37764458 +C 5.71656928 6.32959023 16.17787134 +H 6.60863086 5.02072302 17.24002264 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1431, +label = "CC=[Pt] + O=CC#[Pt] <=> CC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23715e-16,'m^2/(molecule*s)'), n=1.26595, Ea=(69.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0159, dn = +|- 0.00203259, dEa = +|- 0.0128012 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01351344 1.6346082 12.64251266 +Pt 2.83227734 1.62129156 12.60603797 +Pt 5.69049463 1.64093898 12.64298202 +Pt 1.41005222 4.07219576 12.60771621 +Pt 4.24495559 4.081852 12.58889267 +Pt 7.078 4.0496952 12.64416398 +Pt 2.8385803 6.5417293 12.60912098 +Pt 5.66610372 6.53181832 12.61287736 +Pt 8.46898273 6.54337761 12.60553758 +Pt -0.05383117 -0.06024189 14.9910352 +Pt 2.88426797 -0.04369619 15.07715009 +Pt 5.63886715 -0.03390472 14.90861487 +Pt 1.43569695 2.5230114 14.96788389 +Pt 4.26456121 2.45659192 14.90517661 +Pt 7.06713583 2.4303274 15.22178167 +Pt 2.83235894 4.89634107 14.91753789 +Pt 5.65736366 4.86615696 14.91686512 +Pt 8.49399463 4.91528107 14.91578975 +C 6.30729224 1.64946736 18.09929251 +C 7.19962085 2.42331527 17.17683201 +H 5.33998303 2.16973669 18.13474484 +H 6.11596587 0.63135446 17.75968202 +H 6.71275668 1.63521019 19.11619779 +H 7.60378 3.34826451 17.59803283 +O 1.64390661 0.91265376 18.52135835 +C 1.08951571 1.11542616 17.47533081 +C 1.38807342 0.83583283 16.07388595 +H 0.01420944 1.69383169 17.46073103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1432, +label = "NN[Pt] + C=[Pt] <=> NN=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05708e-12,'m^2/(molecule*s)'), n=1.55566, Ea=(109.11,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0134, dn = +|- 0.00171494, dEa = +|- 0.0108006 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *3 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00472422 1.61783519 12.67518257 +Pt 2.83508732 1.63094749 12.58060878 +Pt 5.68492114 1.64453807 12.62924147 +Pt 1.42071289 4.0859321 12.58283252 +Pt 4.25386322 4.08709082 12.59363342 +Pt 7.08746809 4.05844428 12.63656532 +Pt 2.84674882 6.54595181 12.62294867 +Pt 5.64597559 6.55117561 12.63073396 +Pt 8.4942727 6.53757144 12.57133079 +Pt 0.0444889 -0.00641859 15.11237534 +Pt 2.87557218 0.00730195 14.9191306 +Pt 5.6490809 -0.01759216 14.90102965 +Pt 1.47037871 2.47365011 14.90899119 +Pt 4.24880734 2.45841598 14.91873222 +Pt 7.0995659 2.45321553 15.08280815 +Pt 2.83763116 4.89351793 14.91334061 +Pt 5.67829393 4.91281426 14.90986499 +Pt 8.52261826 4.92538488 14.91242513 +N 6.06136522 2.29495862 17.81018325 +N 7.21478332 2.34672852 17.11704551 +H 6.02080471 1.65542533 18.59609422 +H 5.19839559 2.4157472 17.27235772 +H 7.8659985 1.46229315 17.34587635 +C 8.45220538 0.01170882 17.05947409 +H 7.6929082 -0.58959968 17.56372605 +H 9.37011332 0.18129193 17.62723051 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1433, +label = "CCC[Pt] + [Pt] <=> C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.59368e-10,'m^2/(molecule*s)'), n=0.232588, Ea=(255.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04004, dn = +|- 0.00505797, dEa = +|- 0.031855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,S} {13,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {4,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01233682 1.65731183 12.58631507 +Pt 2.81814564 1.64173343 12.59254227 +Pt 5.65366536 1.64593029 12.60210544 +Pt 1.40255764 4.09694529 12.58779934 +Pt 4.24886302 4.10462897 12.63394448 +Pt 7.04657353 4.11252112 12.64593514 +Pt 2.8191391 6.54913383 12.59808967 +Pt 5.64781902 6.52978026 12.64537412 +Pt 8.4823838 6.54840909 12.59923349 +Pt -0.04453595 0.07215312 14.91714778 +Pt 2.81247207 0.03094115 14.9317896 +Pt 5.63388494 0.0236116 14.93294745 +Pt 1.40260967 2.48283595 14.93127823 +Pt 4.21537198 2.4571864 14.92037059 +Pt 7.06452583 2.47554607 14.93622261 +Pt 2.80872944 4.92981313 14.92633069 +Pt 5.65954639 4.9122811 15.13377083 +Pt 8.50061102 4.9271752 14.92933001 +C 4.63112733 6.34791447 17.75202599 +C 4.31053395 6.48984072 19.23187055 +C 5.57187013 4.89309923 17.15475038 +H 3.8788114 5.77569569 17.1717512 +H 5.57269166 6.80762909 17.4184388 +H 4.27293005 5.51075307 19.7146199 +H 3.33513706 6.96308184 19.36244261 +H 5.05851056 7.0949919 19.74471835 +H 6.53620432 5.00505461 17.64829882 +H 4.98747469 4.07387498 17.57098663 +H 8.44707205 -0.1618935 16.99057446 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1434, +label = "[Pt]CCC=[Pt] + CC(C)=[Pt] <=> [Pt]CCC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0179808,'m^2/(molecule*s)'), n=-1.46931, Ea=(107.265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0553, dn = +|- 0.00693423, dEa = +|- 0.0436716 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {19,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {20,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *6 X u0 p0 c0 {11,S} +20 X u0 p0 c0 {12,S} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00585526 1.62962398 12.6526209 +Pt 2.84650463 1.62588376 12.61990977 +Pt 5.68948123 1.63551502 12.63504143 +Pt 1.41036022 4.0875388 12.55327221 +Pt 4.26627761 4.0906576 12.55590555 +Pt 7.08788259 4.08862724 12.5879085 +Pt 2.84606942 6.55445096 12.60249924 +Pt 5.66943211 6.59638967 12.68810751 +Pt 8.50028887 6.5889639 12.66721484 +Pt 0.02649178 -0.01805549 15.08893415 +Pt 2.88918454 0.04980747 15.22127056 +Pt 5.71168219 -0.01092564 15.05043049 +Pt 1.43796494 2.48417978 14.87477049 +Pt 4.27875752 2.47544431 14.88561957 +Pt 7.09191432 2.5433692 15.05084111 +Pt 2.84751889 4.84300243 14.83255664 +Pt 5.6903038 4.91447977 14.87299185 +Pt 8.52059949 4.93581512 14.88146569 +C 6.85057285 1.09833417 17.67782429 +C 7.14489735 2.49726004 17.13987889 +C 6.97996116 -0.04166521 16.69029324 +H 7.49752402 0.89243936 18.54658503 +H 5.82128084 1.03860361 18.04947298 +H 8.14743478 2.83298544 17.40945567 +H 6.4200962 3.22588946 17.50169673 +H 6.8860117 -1.01146955 17.18360837 +C 2.90401401 1.48901296 17.90613483 +C 2.76057462 -0.98944193 17.98470488 +C 2.8601102 0.13089367 17.25409238 +H 2.06309031 2.11323665 17.58406708 +H 3.8103387 2.04106445 17.64239418 +H 2.86397043 1.3819129 18.99701817 +H 2.74908927 -0.9296547 19.07194876 +H 2.69986321 -1.97583955 17.54978915 +H 0.04623585 -0.18611226 16.69170231 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1435, +label = "O=CC[Pt] + vacantX <=> CC(=O)[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57757e-12,'m^2/(molecule*s)'), n=1.0763, Ea=(142.602,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09419, dn = +|- 0.0115976, dEa = +|- 0.0730413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02202849 1.5797846 12.64708401 +Pt 2.84492691 1.61140447 12.59772766 +Pt 5.68141973 1.60905674 12.59239001 +Pt 1.43088566 4.05697188 12.58997248 +Pt 4.26486085 4.06234187 12.58500153 +Pt 7.09762587 4.05646916 12.58044148 +Pt 2.8727663 6.52459308 12.62589678 +Pt 5.66659094 6.52240501 12.62802415 +Pt 8.51166021 6.51427602 12.58437106 +Pt 0.04778602 -0.04553706 15.21130965 +Pt 2.88201297 -0.0455972 14.91450853 +Pt 5.69231598 -0.04291367 14.89957176 +Pt 1.45553097 2.41997407 14.93906062 +Pt 4.28574595 2.40681373 14.91493812 +Pt 7.11721149 2.41630906 14.91939897 +Pt 2.86523496 4.84077604 14.89714544 +Pt 5.71468125 4.84087975 14.89460236 +Pt 8.53020274 4.85947811 14.91208755 +O 2.61641907 6.89355155 17.58784567 +C 4.97436521 6.49823109 17.95848053 +C 3.75844446 6.65187715 17.28563558 +H 5.84453687 6.08652221 17.45785836 +H 4.95641744 6.54088314 19.04774641 +H 5.00012329 7.70479697 16.74240371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1436, +label = "[Pt]C=CC=[Pt] + O=C=C=[Pt] <=> [Pt]C=CC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7727e-08,'m^2/(molecule*s)'), n=0.648188, Ea=(194.143,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02275, dn = +|- 0.00289784, dEa = +|- 0.0182505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00682437 1.61124264 12.66084613 +Pt 2.84676772 1.63297752 12.57262408 +Pt 5.70134993 1.63332764 12.65410109 +Pt 1.44639101 4.07928728 12.61005147 +Pt 4.28004709 4.08196811 12.60799444 +Pt 7.07877581 4.08720442 12.62801184 +Pt 2.83819977 6.52792371 12.61097447 +Pt 5.66116664 6.54370559 12.63461285 +Pt 8.53229855 6.56943073 12.63111394 +Pt -0.03811993 0.01545486 15.06262756 +Pt 2.83978038 0.01421428 14.9127669 +Pt 5.61640371 -0.04053746 15.08105223 +Pt 1.43717498 2.40572467 14.90181888 +Pt 4.25527729 2.41106893 14.89710875 +Pt 7.12523405 2.56440894 15.11139218 +Pt 2.77634065 4.77396121 14.93725653 +Pt 5.76511895 4.88273838 15.05550601 +Pt 8.52104053 4.91942775 14.91084963 +C 7.09228227 1.18187801 17.58362004 +C 6.93701623 0.18926039 16.54548053 +C 7.18005561 2.44410577 17.09464223 +H 7.10343061 0.91558578 18.63740723 +H 7.25877513 3.33222237 17.71373141 +H 7.18361267 -1.06730345 17.09222065 +O 5.5438481 5.2183116 18.02807956 +C 5.06287066 5.3116491 16.93360754 +C 3.80902295 5.76425575 16.34199186 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1437, +label = "NC[Pt] + O[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22771e-13,'m^2/(molecule*s)'), n=0.129935, Ea=(185.201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00921, dn = +|- 0.00118094, dEa = +|- 0.00743752 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01279161 1.63690153 12.5844147 +Pt 2.8455385 1.64246757 12.57804885 +Pt 5.68160949 1.64203004 12.59987696 +Pt 1.42116985 4.09051128 12.5802844 +Pt 4.27785571 4.09442816 12.63288044 +Pt 7.05720965 4.09372901 12.67865228 +Pt 2.85790644 6.5422522 12.61499974 +Pt 5.65561625 6.52511866 12.66720986 +Pt 8.50253726 6.53105165 12.57082699 +Pt 0.03114594 -0.03027007 14.94880472 +Pt 2.88581808 0.00174996 14.88719213 +Pt 5.64372951 -0.02119343 14.89420693 +Pt 1.46850517 2.47445202 14.90649011 +Pt 4.26197616 2.42421416 14.92003172 +Pt 7.13011411 2.43650865 14.95817424 +Pt 2.82447985 4.87448421 14.89606569 +Pt 5.66131226 4.8631088 15.1833064 +Pt 8.53110134 4.90662069 14.93700723 +N 3.92954964 5.44748169 18.15713872 +C 5.76490855 4.88033201 17.1202104 +H 6.24623829 5.73619638 17.58308355 +H 5.88795908 3.92912871 17.63072893 +H 3.9890139 5.51479433 19.1740328 +H 3.11112083 4.87964962 17.93214638 +O -0.20730943 0.83156784 16.65243543 +H -0.47124306 -0.9664968 17.78350587 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1438, +label = "[Pt]=CCC=[Pt] + O=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64917e-07,'m^2/(molecule*s)'), n=0.553577, Ea=(154.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03006, dn = +|- 0.00381538, dEa = +|- 0.0240292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00188957 1.63783289 12.60036444 +Pt 2.85423153 1.62668729 12.67239535 +Pt 5.62825285 1.60815514 12.60701635 +Pt 1.3687464 4.10679747 12.64108378 +Pt 4.22544428 4.06577734 12.63829106 +Pt 7.06203563 4.06029747 12.61829779 +Pt 2.81971689 6.51880588 12.57444333 +Pt 5.67395512 6.54759614 12.58510983 +Pt 8.4457631 6.50643361 12.65592353 +Pt -0.01806736 -0.04882947 14.87386103 +Pt 2.84267956 0.18136348 15.07563283 +Pt 5.62097348 -0.16104222 14.87916075 +Pt 1.41083549 2.46858895 14.91757152 +Pt 4.34566927 2.51614486 15.20550118 +Pt 7.06744529 2.23529481 14.93980769 +Pt 2.79146623 4.86153311 14.95178438 +Pt 5.61027723 4.9738828 14.90681325 +Pt 8.4035607 4.76077411 15.17480513 +C 6.36183871 3.6078182 17.39537172 +C 6.83720817 4.67155186 16.43729288 +C 5.88941706 2.4041115 16.59265925 +H 5.54985511 4.01132857 18.02093223 +H 7.16673073 3.29389835 18.07736038 +H 6.92254737 5.98115965 17.06093355 +H 5.80182058 1.5028768 17.19811323 +O 8.46724593 8.06489005 18.81517109 +C 6.75957163 7.24192162 17.17405695 +C 7.63823282 7.75192755 18.0559596 +H 5.71197791 7.41449887 17.42273777 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1439, +label = "CN[Pt] + CC=[Pt] <=> CC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83426e-13,'m^2/(molecule*s)'), n=1.63204, Ea=(65.8934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03952, dn = +|- 0.00499404, dEa = +|- 0.0314523 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06025391 1.63523811 12.61847655 +Pt 2.7830878 1.61016407 12.5994196 +Pt 5.63575879 1.64509045 12.63826121 +Pt 1.34672946 4.08593092 12.6162609 +Pt 4.22367186 4.09654068 12.65231046 +Pt 7.02904706 4.06315039 12.65350709 +Pt 2.7832172 6.52479541 12.58549322 +Pt 5.6220121 6.53254909 12.59940978 +Pt 8.4397532 6.52733147 12.60024664 +Pt -0.13280698 -0.01100747 14.89476695 +Pt 2.70004373 0.02515972 15.02780822 +Pt 5.56714442 -0.01797911 14.8900722 +Pt 1.31097418 2.44106502 14.91885077 +Pt 4.0848975 2.41090843 14.91970874 +Pt 6.95559264 2.38150878 15.1237115 +Pt 2.67639394 4.88468772 14.93822823 +Pt 5.45860405 4.84512159 14.99632983 +Pt 8.38938388 4.88678529 15.03196236 +N 7.10727016 2.40669339 17.1568471 +C 6.10732906 1.69469392 17.94854728 +H 6.37169476 1.80449662 19.01009567 +H 5.11930165 2.13171012 17.78765659 +H 6.04713592 0.61628241 17.73074875 +H 8.02602035 2.01625346 17.37278951 +C 7.35705366 5.96140592 17.73026586 +C 7.03413169 5.78473883 16.25699334 +H 8.29646389 6.50508848 17.83756158 +H 6.56428526 6.52750131 18.23120491 +H 7.45033133 4.98135399 18.21007179 +H 5.85861949 5.11119779 16.57504908 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1440, +label = "CCC=[Pt] + CC=C[Pt] <=> CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.84932e-10,'m^2/(molecule*s)'), n=0.6078, Ea=(165.343,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03559, dn = +|- 0.0045051, dEa = +|- 0.028373 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *4 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *3 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04137475 1.63913525 12.63779519 +Pt 2.82814341 1.63620395 12.60037817 +Pt 5.65024967 1.65408928 12.64468834 +Pt 1.42028358 4.08048792 12.58190093 +Pt 4.25582236 4.06849715 12.65039148 +Pt 7.0648211 4.08088643 12.62289105 +Pt 2.82858303 6.53789282 12.58124035 +Pt 5.64254633 6.50684919 12.63460437 +Pt 8.48664549 6.54824364 12.58016124 +Pt -0.01244808 -0.00058848 14.94458518 +Pt 2.79872091 -0.01662262 14.91487445 +Pt 5.67752421 -0.00099072 14.88959799 +Pt 1.38032647 2.44360003 14.91864916 +Pt 4.11935163 2.36144256 15.06900281 +Pt 7.08880813 2.47534162 15.12330664 +Pt 2.83691149 4.91285839 14.90135819 +Pt 5.691131 4.92485384 15.10846092 +Pt 8.54866247 4.93783338 14.87640911 +C 7.05669161 4.05043968 17.84893011 +C 6.31187498 5.12045118 18.66509777 +C 6.38807651 3.7083399 16.53939353 +H 8.08484536 4.37459405 17.64266028 +H 7.13553688 3.12244808 18.43236965 +H 5.30353037 4.78979955 18.92090562 +H 6.22914413 6.05054198 18.09963818 +H 6.85252237 5.31875919 19.59413045 +H 5.22773316 3.07766635 16.93780677 +C 5.05696765 0.41357505 18.23468432 +C 4.10909056 1.55987799 18.14747376 +C 4.04293304 2.55040956 17.20720786 +H 5.82399026 0.44262074 17.45647249 +H 5.54340768 0.40256791 19.21751519 +H 4.52551466 -0.53969011 18.14161154 +H 3.41248237 1.65351711 18.98290025 +H 3.37043872 3.38028543 17.41679524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1441, +label = "[Pt]=CCC=[Pt] + CC(O)=[Pt] <=> [Pt]CCC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31079e-09,'m^2/(molecule*s)'), n=0.475175, Ea=(93.3986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02414, dn = +|- 0.00307296, dEa = +|- 0.0193534 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01134083 1.60175098 12.63301719 +Pt 2.86069306 1.61128578 12.58372274 +Pt 5.709652 1.62461379 12.6746842 +Pt 1.41348277 4.11396814 12.54178595 +Pt 4.26355895 4.0673813 12.56263426 +Pt 7.09490039 4.05532625 12.6022648 +Pt 2.85794023 6.55205369 12.65032542 +Pt 5.6584962 6.55166104 12.67063438 +Pt 8.4805679 6.58381495 12.68742111 +Pt -0.01641473 -0.11047951 15.28932414 +Pt 2.79712893 -0.00440677 15.15627167 +Pt 5.67627822 -0.0672916 15.06490027 +Pt 1.45999125 2.47941013 14.75880186 +Pt 4.28032921 2.4085631 14.91759017 +Pt 7.16962713 2.46993346 15.1356385 +Pt 2.86275118 4.80670794 14.85206418 +Pt 5.68814736 4.81791779 14.87843329 +Pt 8.50986737 4.90699896 14.89996575 +C 6.80296498 1.01040142 17.66987457 +C 7.42122461 2.27101929 17.11420129 +C 6.88667861 -0.14844858 16.70301643 +H 7.25856348 0.74338657 18.63638518 +H 5.73893621 1.20011678 17.87644142 +H 7.32158992 3.17574183 17.72093904 +H 6.84155679 -1.11555726 17.2073883 +O 1.5738445 -0.92164555 17.71191723 +C 1.4154291 1.39585679 17.56461468 +C 1.54688151 0.13955329 16.8301944 +H 1.37852948 1.28773466 18.65075782 +H 2.01122593 2.23657186 17.21449338 +H 0.19906404 1.95401875 17.28852408 +H 1.56134948 -1.74815631 17.18325355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1442, +label = "O=CO[Pt] + O[Pt] <=> O=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16901e-18,'m^2/(molecule*s)'), n=2.03235, Ea=(150.678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00232, dn = +|- 0.000298001, dEa = +|- 0.0018768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {6,S} {8,S} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00525673 1.63014319 12.64892808 +Pt 2.87535338 1.62906994 12.66165583 +Pt 5.67444804 1.60172135 12.60038483 +Pt 1.43043924 4.05030264 12.59399877 +Pt 4.26042349 4.05433883 12.58815276 +Pt 7.09046909 4.05899759 12.58018784 +Pt 2.82659332 6.51206689 12.61858257 +Pt 5.6700503 6.53308306 12.56134421 +Pt 8.51323591 6.50917593 12.60569351 +Pt 0.0526298 -0.09611347 14.92965419 +Pt 2.83086495 -0.10306661 14.92505047 +Pt 5.70184756 -0.16304733 14.95553945 +Pt 1.44791188 2.366178 14.95235469 +Pt 4.23293515 2.31148062 14.99474463 +Pt 7.15702743 2.33504881 14.93739034 +Pt 2.87442542 4.78886453 14.91459089 +Pt 5.68862525 4.89504569 14.85921009 +Pt 8.51667091 4.79686708 14.90703099 +O 5.71335403 2.56044288 16.45928243 +O 7.17246773 1.58084362 18.09556017 +C 6.00893439 1.52841147 17.7663707 +H 5.13776112 1.79480585 18.38040602 +O 5.59363337 0.0862506 17.13318886 +H 4.659334 -0.06896714 17.36196618 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1443, +label = "NN=[Pt] + vacantX <=> [Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17553e-08,'m^2/(molecule*s)'), n=0.829959, Ea=(54.6194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02086, dn = +|- 0.00265948, dEa = +|- 0.0167494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *1 N u0 p1 c0 {2,S} {6,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {3,D} +products: +1 *1 N u0 p1 c0 {2,D} {4,S} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *4 X u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {6,S} +6 *5 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01723675 1.63454758 12.64839778 +Pt 2.82794771 1.63815131 12.58167667 +Pt 5.67616615 1.65457755 12.6392919 +Pt 1.41061628 4.09297106 12.58992175 +Pt 4.24260539 4.09439196 12.59932654 +Pt 7.07306599 4.06680986 12.64671827 +Pt 2.83859745 6.54760349 12.60916029 +Pt 5.65767094 6.54440788 12.59851028 +Pt 8.48805702 6.54464281 12.57633392 +Pt -0.00101227 -0.01277501 15.02830708 +Pt 2.81815956 0.01556902 14.91939908 +Pt 5.63639296 -0.00623907 14.90000011 +Pt 1.42753658 2.47140216 14.90321018 +Pt 4.21319797 2.46830368 14.91720429 +Pt 7.05881228 2.48147056 15.10290449 +Pt 2.81886788 4.91687209 14.92718092 +Pt 5.64326474 4.93975092 14.92790765 +Pt 8.49359502 4.939677 14.9153303 +N 7.68894927 1.37852904 17.58664327 +N 7.12960775 2.34866111 17.08655504 +H 7.70240296 1.35088393 18.61824167 +H 8.24534073 0.41290049 16.64035902 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1444, +label = "O=C[Pt] + [Pt]N=O <=> O=C=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54326e-12,'m^2/(molecule*s)'), n=1.48957, Ea=(59.0235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01811, dn = +|- 0.00231185, dEa = +|- 0.01456 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01297147 1.62709882 12.64694331 +Pt 2.83472957 1.63482955 12.57882617 +Pt 5.67985346 1.64422124 12.62338138 +Pt 1.4157159 4.09088139 12.5757332 +Pt 4.24741173 4.08684484 12.58977073 +Pt 7.08124666 4.0539175 12.62198745 +Pt 2.8521074 6.5517283 12.6335206 +Pt 5.63881238 6.55476103 12.62555616 +Pt 8.48802903 6.53402905 12.56815126 +Pt 0.01805092 -0.05051195 15.07594682 +Pt 2.8480564 -0.00234144 14.90688012 +Pt 5.62525337 -0.01306827 14.89491941 +Pt 1.42208283 2.46219365 14.89050552 +Pt 4.2169603 2.44674231 14.91382091 +Pt 7.04101846 2.50146657 15.09900094 +Pt 2.80844581 4.87089478 14.9102481 +Pt 5.66223902 4.89839208 14.90258316 +Pt 8.49939335 4.92552596 14.90954321 +O 6.75180805 3.13040546 17.98997828 +C 7.08129526 2.45645149 17.08455745 +H 7.7164506 1.20259919 17.28231849 +O 0.50986617 -0.35734619 17.9236701 +N -0.1420468 0.14299261 17.05129729 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1445, +label = "C=[Pt] + N=[Pt] <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40127e-06,'m^2/(molecule*s)'), n=0.206502, Ea=(159.082,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04141, dn = +|- 0.005228, dEa = +|- 0.0329258 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *4 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {6,S} {7,vdW} +3 *3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {2,vdW} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01993617 1.67083746 12.63536844 +Pt 2.83457117 1.63766216 12.58874702 +Pt 5.68856823 1.67058645 12.63575237 +Pt 1.40432366 4.1218115 12.63720467 +Pt 4.26544865 4.12172146 12.63743798 +Pt 7.08140302 4.10113247 12.61702815 +Pt 2.83455419 6.55808274 12.59436266 +Pt 5.66225051 6.56749269 12.59837855 +Pt 8.50057372 6.5675119 12.59857247 +Pt -0.01605229 0.04879698 14.924589 +Pt 2.8367536 0.06143329 14.98932257 +Pt 5.68945438 0.04823001 14.92502772 +Pt 1.45816458 2.4463565 14.91679753 +Pt 4.21474614 2.44638498 14.91773254 +Pt 7.08216067 2.49583389 15.13331351 +Pt 2.83669701 4.93680518 14.93939107 +Pt 5.55729827 4.92878038 14.95009997 +Pt 8.60972629 4.92866992 14.94822492 +C 7.08687159 3.27379531 16.90361142 +H 6.16433903 3.3737878 17.46783219 +H 8.01541345 3.37446956 17.45774616 +N 7.08375487 5.4123446 16.21392633 +H 7.08383684 5.86311226 17.12829924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1446, +label = "ON=[Pt] + OC#[Pt] <=> OC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37155e-10,'m^2/(molecule*s)'), n=1.55983, Ea=(92.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01605, dn = +|- 0.00205153, dEa = +|- 0.0129205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00249609 1.62878952 12.64992959 +Pt 2.85116065 1.63822938 12.56908028 +Pt 5.70657942 1.64953182 12.68299788 +Pt 1.43401005 4.09910252 12.59713641 +Pt 4.25090333 4.09426398 12.60905562 +Pt 7.08570397 4.0678476 12.61658376 +Pt 2.8492477 6.55108377 12.62401342 +Pt 5.65608384 6.5590291 12.61601793 +Pt 8.51529503 6.56774257 12.59742711 +Pt 0.03636834 0.02429166 15.15887817 +Pt 2.83271748 0.01363307 14.91850933 +Pt 5.63631519 -0.00674203 15.05179038 +Pt 1.45168775 2.46161563 14.87200772 +Pt 4.22401885 2.45069641 14.92602174 +Pt 7.04149333 2.50791149 15.11413358 +Pt 2.84800349 4.86490595 15.00880525 +Pt 5.68112545 4.93545762 14.90308858 +Pt 8.48295506 4.92897684 14.88167003 +O 8.08225842 1.75651796 17.56999546 +N 7.28380983 2.57217186 17.01950673 +H 8.54403002 1.0075056 16.73434453 +O 11.208735 6.29603576 17.54006378 +C 11.25234183 6.4398939 16.21052113 +H 10.88593816 7.10271647 17.98085062 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1447, +label = "NC[Pt] + O[Pt] <=> NC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51753e-19,'m^2/(molecule*s)'), n=2.58949, Ea=(38.4571,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01329, dn = +|- 0.00170049, dEa = +|- 0.0107096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00985602 1.60739163 12.62042518 +Pt 2.83771622 1.63055826 12.58367992 +Pt 5.67384166 1.63044378 12.58951757 +Pt 1.41450742 4.07355528 12.57386057 +Pt 4.26908295 4.08707921 12.61485483 +Pt 7.06396059 4.09480004 12.63801891 +Pt 2.84883895 6.53599672 12.60775866 +Pt 5.66242764 6.51894978 12.63445992 +Pt 8.5035095 6.52744224 12.58042626 +Pt 0.01686144 0.02303378 14.96852899 +Pt 2.87959921 -0.00758086 14.89344491 +Pt 5.66537253 -0.01136873 14.90748812 +Pt 1.45780182 2.4617007 14.92672014 +Pt 4.26735969 2.42628688 14.90992162 +Pt 7.10265841 2.44231105 14.9187389 +Pt 2.82997639 4.87475309 14.8875733 +Pt 5.71169664 4.85554486 15.10222791 +Pt 8.53904874 4.89192015 14.92655308 +N 4.94245238 3.89393526 17.85731466 +C 5.66419017 4.84639575 17.22263886 +H 6.66998182 4.91610672 17.64044832 +H 5.00604151 6.04265249 17.15597895 +H 5.36809954 3.20947124 18.46864664 +H 3.99391393 3.70282896 17.56104466 +O 0.1104264 -0.25507547 17.11749937 +H 0.68500399 0.45257326 17.45557215 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1448, +label = "O=CC=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65474e-07,'m^2/(molecule*s)'), n=0.769055, Ea=(153.137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04234, dn = +|- 0.0053428, dEa = +|- 0.0336488 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03799691 1.63804977 12.60870983 +Pt 2.78903636 1.6225835 12.60684686 +Pt 5.62976606 1.64159768 12.60264767 +Pt 1.4062234 4.08073998 12.60236545 +Pt 4.23860311 4.10703391 12.6297364 +Pt 7.04774423 4.07873927 12.61353821 +Pt 2.82443782 6.55166026 12.62851566 +Pt 5.63301159 6.52166765 12.67722492 +Pt 8.43530738 6.55652841 12.59560264 +Pt -0.10205242 0.01098823 15.03119547 +Pt 2.81516128 -0.00424678 15.09216923 +Pt 5.56882058 -0.0179751 14.90901318 +Pt 1.33062292 2.54443095 14.95224694 +Pt 4.14357531 2.46189093 14.89942559 +Pt 6.92133957 2.43067461 14.96585112 +Pt 2.76238137 4.93284301 14.93708808 +Pt 5.61163995 4.89296471 15.03732029 +Pt 8.44951503 4.94790858 14.88239475 +O 6.06551216 4.57090381 17.25303127 +C 6.5094804 3.48787174 17.72211615 +C 6.96746552 2.33104045 16.99882586 +H 6.54381876 3.43186963 18.82188737 +H 6.6047226 1.40137681 17.44939054 +O 2.56810436 0.38266865 18.0221461 +C 0.8510227 1.19813247 16.41396414 +C 2.03677131 0.57831301 16.97166694 +H -0.17122674 1.87777019 17.07556062 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1449, +label = "NC[Pt] + vacantX <=> [Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.26097e-12,'m^2/(molecule*s)'), n=0.857612, Ea=(68.4529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04431, dn = +|- 0.00558646, dEa = +|- 0.0351834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {3,S} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,D} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00721476 1.60891322 12.6360953 +Pt 2.84638013 1.64287969 12.5821789 +Pt 5.67699346 1.63146532 12.60474171 +Pt 1.41513996 4.07300104 12.57257383 +Pt 4.27568645 4.08791383 12.62319175 +Pt 7.06448478 4.08998896 12.65456481 +Pt 2.85772677 6.53842141 12.6085523 +Pt 5.67988869 6.5257784 12.61659459 +Pt 8.51814516 6.52996165 12.58293728 +Pt 0.0492339 0.0037616 15.02283088 +Pt 2.9127365 0.02171342 14.87210583 +Pt 5.7036516 -0.00577756 14.92840439 +Pt 1.45170198 2.45045032 14.93061038 +Pt 4.27756213 2.44153796 14.93331556 +Pt 7.1104357 2.446813 14.95403676 +Pt 2.82013885 4.87154758 14.88002186 +Pt 5.70638532 4.88908547 15.11266925 +Pt 8.53881033 4.89526718 14.92618675 +N 6.34236556 5.71756626 17.89132583 +C 5.33918783 5.45707988 17.02137209 +H 4.47074123 5.02199027 17.51459749 +H 4.74064381 6.65720313 16.55582647 +H 6.1942644 5.66885745 18.8886769 +H 7.22175441 6.0928137 17.56354412 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1450, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72378e-08,'m^2/(molecule*s)'), n=-0.355765, Ea=(222.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03101, dn = +|- 0.00393395, dEa = +|- 0.0247759 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02492446 1.63156623 12.64576014 +Pt 2.82302224 1.63546004 12.576236 +Pt 5.67182852 1.64681441 12.62844875 +Pt 1.40597772 4.0897682 12.58306239 +Pt 4.23887859 4.0926737 12.59122866 +Pt 7.06601582 4.06255729 12.63626627 +Pt 2.83379318 6.54753137 12.61477039 +Pt 5.64074345 6.54950134 12.60842205 +Pt 8.48207228 6.5367181 12.57417804 +Pt -0.02072757 -0.02273579 15.06122522 +Pt 2.81215842 0.00144898 14.90992257 +Pt 5.62057663 -0.01291378 14.89788726 +Pt 1.40833912 2.4532002 14.89047821 +Pt 4.20537922 2.45246914 14.89885255 +Pt 7.04916723 2.45575059 15.11800155 +Pt 2.80098844 4.89615928 14.91204177 +Pt 5.62792269 4.92623039 14.91692887 +Pt 8.47694833 4.92007315 14.90867354 +C 5.9715638 2.3452274 17.9553466 +C 7.12513732 2.45648014 17.09312515 +C 5.89395354 3.01566266 19.12658863 +H 5.13736584 1.731278 17.6282199 +H 7.97665982 2.99539823 17.51701988 +H 7.82415325 1.1012485 17.17178329 +H 5.01119424 2.95060676 19.75111782 +H 6.70159104 3.65274439 19.47003289 +O -0.91120011 -0.84866432 17.85251912 +O 1.12865674 0.20855246 17.852959 +C -0.00704616 0.09999078 17.4091669 +H -0.41067608 -1.46580785 18.41748849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1451, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06431e-05,'m^2/(molecule*s)'), n=-0.535061, Ea=(98.1215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0193, dn = +|- 0.00246273, dEa = +|- 0.0155102 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01211139 1.64072664 12.5904218 +Pt 2.8678447 1.65394494 12.61275429 +Pt 5.65786332 1.63754435 12.60958523 +Pt 1.39410237 4.1052279 12.6569721 +Pt 4.24861792 4.08082175 12.60903823 +Pt 7.08348799 4.08824881 12.61018145 +Pt 2.84114434 6.54333775 12.59396317 +Pt 5.67651068 6.5392469 12.60320721 +Pt 8.50014347 6.50837967 12.6590616 +Pt 0.02490708 0.01352517 14.92319662 +Pt 2.84087785 0.05831509 14.92542949 +Pt 5.71032422 0.00770374 14.93223985 +Pt 1.46670372 2.43278949 14.92207321 +Pt 4.24838453 2.44252208 15.1505578 +Pt 7.12285325 2.41087801 14.93670429 +Pt 2.86660387 4.93760238 14.92377305 +Pt 5.66758345 4.95981407 14.95573516 +Pt 8.56549812 4.94337435 15.05774815 +N 6.08992734 3.52575902 17.45027395 +C 5.70014707 3.36673663 16.20773581 +H 5.85756952 2.79922388 18.12248689 +H 7.23275326 4.20569241 17.39932673 +N 9.03503513 5.34079097 17.88564067 +N 8.25822488 4.81554915 16.98381151 +H 8.74957592 5.32939881 18.85898738 +H 9.86906958 5.84550535 17.59500505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1452, +label = "OCC#[Pt] + CC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21534e-18,'m^2/(molecule*s)'), n=1.97645, Ea=(126.228,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02018, dn = +|- 0.00257381, dEa = +|- 0.0162098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00340031 1.60957658 12.60540995 +Pt 2.8292245 1.63288868 12.62348007 +Pt 5.63265341 1.62756023 12.58510246 +Pt 1.39972137 4.09534083 12.58874657 +Pt 4.22882516 4.08164606 12.64796419 +Pt 7.03918491 4.11245826 12.58778492 +Pt 2.83088656 6.54405036 12.64240374 +Pt 5.58962711 6.51787642 12.75237516 +Pt 8.44071649 6.54115118 12.57850627 +Pt -0.10503501 0.06091806 15.29301501 +Pt 2.77496025 -0.00365124 14.96116512 +Pt 5.59008627 -0.05060982 14.88348298 +Pt 1.4087622 2.46125224 14.90194308 +Pt 4.18299864 2.41099959 15.07538781 +Pt 7.11293341 2.46459124 14.82392761 +Pt 2.77252002 4.91493465 14.94552017 +Pt 5.61949053 4.93050949 15.16172888 +Pt 8.47558728 4.92439169 14.90866022 +O 6.63775699 1.0592681 17.62214107 +C 6.09706164 2.79412787 17.49729919 +C 5.73615734 3.13486031 16.14073777 +H 5.29526769 2.65904559 18.22095894 +H 6.99259884 3.26439767 17.89522576 +H 6.03337423 0.61881249 16.95232162 +C -0.21245817 -0.62172321 18.24031052 +C -0.42889396 0.54063443 17.28963075 +H -0.40270152 -0.30715869 19.27266312 +H -0.86016231 -1.46675673 18.00142104 +H 0.82677384 -0.9489373 18.15595193 +H 0.20283889 1.39403844 17.537516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1453, +label = "CCC(=O)[Pt] + CC[Pt] <=> CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.32066e-14,'m^2/(molecule*s)'), n=0.199679, Ea=(203.468,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01679, dn = +|- 0.00214579, dEa = +|- 0.0135141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 *2 C u0 p0 c0 {12,S} {13,S} {14,S} {18,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01041043 1.66511275 12.61512562 +Pt 2.8882935 1.66963226 12.63806226 +Pt 5.67091135 1.65970068 12.63368474 +Pt 1.44876034 4.09959963 12.58753502 +Pt 4.27440425 4.04981449 12.67586882 +Pt 7.10638495 4.09384716 12.59186297 +Pt 2.86812687 6.54018008 12.57876867 +Pt 5.6809452 6.56621595 12.55371804 +Pt 8.52075792 6.55358448 12.56848891 +Pt 0.07025662 0.03014004 14.92241609 +Pt 2.88849179 0.03101611 14.86520482 +Pt 5.7337983 0.01038885 14.86676929 +Pt 1.49928647 2.49590577 14.91496139 +Pt 4.35036266 2.56146013 15.3812561 +Pt 7.19244883 2.45669202 14.94147303 +Pt 2.87393196 4.96000859 14.92959088 +Pt 5.73162176 5.01221316 14.85015156 +Pt 8.5721141 4.94784689 14.89872688 +O 6.59256892 2.76075137 17.11151262 +C 4.9533705 4.284574 17.95225785 +C 5.59943081 4.30343179 19.34377671 +C 5.37631192 3.09507697 17.09777842 +H 3.86750428 4.35683785 17.99182498 +H 5.29665623 5.16738731 17.38978959 +H 6.68721466 4.3196076 19.26321277 +H 5.27729436 5.19957544 19.87842607 +H 5.31362414 3.43302072 19.93906549 +C 2.85086197 1.91610961 18.34397244 +C 4.13300969 1.5362996 17.63445487 +H 2.46329216 1.01244199 18.8341574 +H 2.07289117 2.26619728 17.66271631 +H 2.99901857 2.6675763 19.11951033 +H 4.97346663 1.37338343 18.30859802 +H 4.03805772 0.62592041 17.04067297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1454, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46681e-16,'m^2/(molecule*s)'), n=1.59582, Ea=(25.6997,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02085, dn = +|- 0.0026585, dEa = +|- 0.0167432 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02918262 1.63118239 12.65768986 +Pt 2.82405682 1.62942119 12.58139108 +Pt 5.67352361 1.64056765 12.6283617 +Pt 1.4066878 4.08257612 12.581578 +Pt 4.24349876 4.08306609 12.58866668 +Pt 7.07498901 4.04871144 12.63592517 +Pt 2.83607009 6.54246202 12.61758527 +Pt 5.63572267 6.54685313 12.62731074 +Pt 8.4816267 6.53072888 12.57348739 +Pt 0.01316236 -0.04542694 15.00563222 +Pt 2.84802912 -0.0027119 14.91577817 +Pt 5.63159335 -0.01016013 14.89710484 +Pt 1.41658405 2.45961264 14.90399039 +Pt 4.21917074 2.4449619 14.9082447 +Pt 7.03951899 2.48635787 15.18681543 +Pt 2.81040497 4.8771504 14.90608417 +Pt 5.66370937 4.88652176 14.91186769 +Pt 8.49568195 4.91668973 14.91903335 +O 7.85701819 3.42639288 17.858231 +C 5.82428978 2.29214061 18.07981717 +C 7.09269818 2.45080682 17.27976441 +H 5.25710559 1.42071742 17.75598137 +H 5.19206217 3.18180648 17.97450359 +H 6.07845451 2.18935203 19.14161983 +H 7.76602137 1.30000837 17.19443786 +H 8.67721288 3.53503682 17.33893849 +O -0.03771977 0.25216464 17.13786162 +C -0.41888871 -0.77196559 18.06952788 +H -0.41011207 -0.33527402 19.0737878 +H -1.41260064 -1.17750802 17.8485012 +H 0.31883215 -1.57686506 18.02693053 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1455, +label = "CC=C[Pt] + [Pt]C#N <=> CC=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00376722,'m^2/(molecule*s)'), n=-1.03675, Ea=(153.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01431, dn = +|- 0.00182998, dEa = +|- 0.0115252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,T} +11 *2 C u0 p0 c0 {10,T} {12,S} +12 *4 X u0 p0 c0 {11,S} +products: +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *1 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01976291 1.64304676 12.57122064 +Pt 2.84002865 1.66131859 12.66555456 +Pt 5.62131982 1.65832119 12.62262666 +Pt 1.39305476 4.10238802 12.57177767 +Pt 4.21946362 4.05227449 12.66747428 +Pt 7.04872753 4.10091583 12.57825676 +Pt 2.82339042 6.54798578 12.56525104 +Pt 5.66835291 6.5687967 12.62843568 +Pt 8.46957126 6.56037188 12.5947837 +Pt -0.09520516 0.04196849 14.93319918 +Pt 2.69072378 -0.03263604 14.97050824 +Pt 5.64176489 0.02527113 14.87239928 +Pt 1.31446698 2.50278146 14.87882737 +Pt 4.18814445 2.58880474 15.29138566 +Pt 7.04842765 2.49184192 14.8860118 +Pt 2.74193969 4.98518345 14.89626565 +Pt 5.59392706 4.94277774 14.90432037 +Pt 8.43396555 4.92937302 14.893083 +C 2.59099649 3.99522535 18.34006683 +C 4.01938412 3.5757143 18.28190569 +C 4.68277137 2.86625178 17.34996737 +H 1.97994995 3.498724 17.58537787 +H 2.18089262 3.78069438 19.33170819 +H 2.50342587 5.07836102 18.19052038 +H 4.63227218 3.86737845 19.13695341 +H 5.70721468 2.55672041 17.5146711 +N 3.16131346 0.36019293 17.251347 +C 3.67846385 1.29023822 16.69109255 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1456, +label = "C=CC#[Pt] + N#[Pt] <=> N=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96598e-10,'m^2/(molecule*s)'), n=1.7615, Ea=(171.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03832, dn = +|- 0.00484499, dEa = +|- 0.0305136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,T} +9 *6 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02114147 1.64823065 12.61541878 +Pt 2.82019755 1.63075862 12.60903878 +Pt 5.66464749 1.64161337 12.59982927 +Pt 1.40721415 4.09845128 12.58177888 +Pt 4.25093825 4.10238922 12.62401564 +Pt 7.06607618 4.10250833 12.62669929 +Pt 2.81698237 6.56354942 12.62086124 +Pt 5.68902799 6.53806981 12.67475346 +Pt 8.48500097 6.55953893 12.62827189 +Pt 0.01717527 0.0087484 14.936084 +Pt 2.76752133 -0.00927456 15.1271382 +Pt 5.7410822 -0.0243158 15.02177333 +Pt 1.38792973 2.48433728 14.90065543 +Pt 4.19338298 2.53627289 14.91126474 +Pt 7.12388884 2.46574044 15.02154185 +Pt 2.80091189 4.94773327 14.90361673 +Pt 5.66386456 4.9715743 15.13086298 +Pt 8.51909772 4.91641072 14.91700919 +C 5.46881204 2.75783314 17.49546937 +C 5.6016897 3.15965653 18.76193003 +C 5.68455581 3.23309589 16.21533819 +H 4.76173399 1.45504137 17.08243724 +H 5.98786249 4.14726712 19.00778108 +H 5.32645634 2.52082958 19.59335147 +N 4.32259616 0.85668295 16.11923994 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1457, +label = "C=CC=[Pt] + N[Pt] <=> N=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.3426e-13,'m^2/(molecule*s)'), n=1.63422, Ea=(165.711,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01464, dn = +|- 0.00187268, dEa = +|- 0.0117941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 3.51e-05 1.62233899 12.67361427 +Pt 2.84770191 1.63770758 12.57975609 +Pt 5.69358294 1.64427604 12.62009173 +Pt 1.42814045 4.08890217 12.57686927 +Pt 4.26596674 4.09200996 12.5866845 +Pt 7.09816852 4.06431435 12.624561 +Pt 2.85419186 6.54656892 12.61253631 +Pt 5.64303202 6.56455582 12.6572312 +Pt 8.49997895 6.53965699 12.56965258 +Pt 0.06683119 0.01506513 15.09187636 +Pt 2.9084092 0.01717741 14.91388106 +Pt 5.67946481 -0.00394352 14.89282149 +Pt 1.48166526 2.48979116 14.89548728 +Pt 4.2786635 2.46702017 14.9055925 +Pt 7.10907232 2.48948095 15.10806403 +Pt 2.86341941 4.90334571 14.90417155 +Pt 5.71784142 4.89949304 14.90642667 +Pt 8.54647562 4.9311013 14.9137958 +C 5.9461845 2.39662819 17.90035321 +C 5.58174075 3.35614374 18.77576554 +C 7.205552 2.42889718 17.16532615 +H 5.27398874 1.5620241 17.71516132 +H 4.62741518 3.31732905 19.28698329 +H 6.22055878 4.20988981 18.97859676 +H 7.91111788 3.1812328 17.53060348 +N -0.04854378 0.10984377 17.02154642 +H -0.82544258 -0.51097174 17.31847129 +H -0.68000546 1.36758921 17.25188285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1458, +label = "ON[Pt] + O=[Pt] <=> ON=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13939e-13,'m^2/(molecule*s)'), n=1.53804, Ea=(59.4582,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00855, dn = +|- 0.00109722, dEa = +|- 0.00691024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04034697 1.67516328 12.68875966 +Pt 2.80552639 1.58886788 12.62794713 +Pt 5.69113237 1.67075874 12.59834665 +Pt 1.40697219 4.09712821 12.63168119 +Pt 4.24102178 4.08744836 12.55724473 +Pt 7.1020623 4.11537687 12.6078229 +Pt 2.84992004 6.5500706 12.58633901 +Pt 5.6558514 6.54430815 12.64264191 +Pt 8.50567238 6.57806302 12.59150389 +Pt 0.04869613 0.06257688 14.96319675 +Pt 2.8781899 -0.00627058 15.09871611 +Pt 5.8018633 0.11974592 14.87873468 +Pt 1.50371468 2.45144706 14.96129584 +Pt 4.23833872 2.43124301 14.8589076 +Pt 7.2118288 2.58841832 15.13351318 +Pt 2.90944834 4.94105072 14.92566412 +Pt 5.5889227 4.8877322 14.87952866 +Pt 8.75035291 4.99654326 14.89940668 +O 5.6634178 3.3960336 17.5364898 +N 6.45968955 3.9460084 16.50677705 +H 7.1363999 4.92580301 16.76307611 +H 5.65299693 4.07327308 18.23939812 +O 7.85686035 5.96450416 16.49545205 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1459, +label = "CC(C)=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.15157e-06,'m^2/(molecule*s)'), n=-0.54822, Ea=(147.849,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01226, dn = +|- 0.00156942, dEa = +|- 0.00988418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,S} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04096864 1.6333294 12.64740973 +Pt 2.7893826 1.60853225 12.54487191 +Pt 5.671196 1.61269343 12.61335077 +Pt 1.42743335 4.07897855 12.57989727 +Pt 4.2547528 4.11238794 12.59878699 +Pt 7.06629774 4.09219155 12.61324974 +Pt 2.80103516 6.55260816 12.66244883 +Pt 5.65208359 6.4996089 12.64892529 +Pt 8.51611145 6.56616947 12.62968813 +Pt 0.02539939 -0.02868565 14.94742147 +Pt 2.81778467 -0.01635146 14.92755959 +Pt 5.67783446 0.00717081 15.25232996 +Pt 1.41373146 2.43488206 14.9134647 +Pt 4.16801813 2.41295799 14.75871718 +Pt 7.09256354 2.47989714 15.01028524 +Pt 2.85094048 4.89820706 14.93650318 +Pt 5.71108242 4.85876371 15.19179226 +Pt 8.55578733 4.93669082 14.84824806 +C 7.52331464 3.87832357 17.67949393 +C 5.30048011 2.90007535 17.45745539 +C 6.39101029 3.4981199 16.73294976 +H 7.15114974 4.55642384 18.45659977 +H 8.36360998 4.35379472 17.1719643 +H 7.90713244 2.97162842 18.16407926 +H 5.27765094 3.05148116 18.54125712 +H 4.30581153 2.80967841 17.0129795 +H 5.56786763 1.52213871 17.32159597 +O 6.97351361 0.03693529 17.84291831 +C 4.59971885 -0.24981135 18.18144545 +C 5.7170569 0.26641575 17.29627567 +H 3.6226018 -0.11536739 17.71639832 +H 4.74446911 -1.31159165 18.38719331 +H 4.61259045 0.2890265 19.13863433 +H 6.89116283 -0.47554484 18.6652657 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1460, +label = "OCO[Pt] + [Pt]C=N <=> N=C=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37273e-13,'m^2/(molecule*s)'), n=1.52372, Ea=(35.1319,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01757, dn = +|- 0.00224345, dEa = +|- 0.0141292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0073484 1.62242119 12.609885 +Pt 2.83477129 1.61749612 12.59763145 +Pt 5.69205007 1.62437275 12.62688669 +Pt 1.41308027 4.04973495 12.62079574 +Pt 4.25047511 4.07273527 12.58305827 +Pt 7.08445471 4.0514464 12.62729555 +Pt 2.81135941 6.50696372 12.56349596 +Pt 5.67778384 6.52039033 12.59773946 +Pt 8.45546009 6.53894863 12.646459 +Pt -0.0463662 -0.09983914 14.83728361 +Pt 2.90493625 -0.07112242 15.05468601 +Pt 5.68523961 -0.07312704 14.92381177 +Pt 1.45032461 2.40401126 14.99514173 +Pt 4.27085199 2.42687498 14.89153827 +Pt 7.07851522 2.40694293 15.0252396 +Pt 2.8489553 4.85260446 14.92697002 +Pt 5.66391323 4.85914261 14.91459449 +Pt 8.52448728 4.86400467 14.92837831 +O 6.9662559 1.94648254 19.39653383 +O 7.48754173 2.39177773 17.17984895 +C 6.59111028 1.70666284 18.05700989 +H 6.65050092 0.62173146 17.91759323 +H 5.57885203 2.06499072 17.83552213 +H 6.8415584 2.88848475 19.5822577 +N 2.14895964 0.54134302 16.96134928 +C 1.36422606 1.52933458 16.78112654 +H 0.18366507 1.96621526 17.25293025 +H 2.13772451 -0.04313089 17.79385103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1461, +label = "OCC[Pt] + vacantX <=> C=CO + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.71941e-13,'m^2/(molecule*s)'), n=0.762508, Ea=(40.6663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05111, dn = +|- 0.00642214, dEa = +|- 0.0404465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01601295 1.64465641 12.63183013 +Pt 2.81710204 1.63777668 12.61357319 +Pt 5.66907091 1.64072838 12.62563886 +Pt 1.40956005 4.07377694 12.60972866 +Pt 4.24130617 4.08137312 12.59829442 +Pt 7.07310003 4.06632563 12.62631436 +Pt 2.8227759 6.53444425 12.58517444 +Pt 5.66131711 6.53669584 12.58401058 +Pt 8.48653363 6.53721455 12.58048771 +Pt -0.01142131 -0.04650491 14.88956038 +Pt 2.82382187 -0.0122537 14.92700115 +Pt 5.6451521 -0.01690315 14.91703978 +Pt 1.4002271 2.44288409 15.00165124 +Pt 4.23610438 2.44242663 14.92616814 +Pt 7.06899007 2.43827918 15.09611045 +Pt 2.82197212 4.89602635 14.92093711 +Pt 5.64802663 4.9004518 14.91408696 +Pt 8.48331299 4.92740091 14.90838041 +O 8.75142101 1.01957627 18.24642524 +C 8.45377658 2.26017648 17.79045998 +C 7.13269039 2.45650096 17.2608002 +H 9.57225859 2.45288581 16.58611899 +H 8.99172857 3.09362637 18.23970498 +H 6.45739925 1.64223627 17.51797996 +H 6.73445718 3.44397877 17.48338143 +H 9.6749827 0.97306238 18.53730179 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1462, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43692e-13,'m^2/(molecule*s)'), n=0.945406, Ea=(-55.8925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01733, dn = +|- 0.0022134, dEa = +|- 0.01394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 {2,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02185729 1.63757451 12.58628869 +Pt 2.85403768 1.64348574 12.5954247 +Pt 5.65664381 1.61701326 12.65622004 +Pt 1.4023234 4.10013678 12.65717116 +Pt 4.2332785 4.07866812 12.61427767 +Pt 7.07438348 4.07660146 12.62232249 +Pt 2.82351892 6.51354731 12.62202267 +Pt 5.65757142 6.54374701 12.59451754 +Pt 8.49317885 6.49800964 12.63272259 +Pt -0.05429653 0.06438758 14.93455098 +Pt 2.84204564 0.05139862 14.90000593 +Pt 5.63651501 -0.0797855 14.95209685 +Pt 1.40107691 2.42814663 14.89505359 +Pt 4.18499974 2.37383208 15.06371615 +Pt 7.10812242 2.40374555 15.01976058 +Pt 2.81095666 4.89926626 15.05408386 +Pt 5.61930135 5.13649484 14.88865191 +Pt 8.41216932 4.86441709 15.16839296 +C 6.02310084 4.26696048 16.91066626 +C 7.34552883 3.70449366 16.5894539 +C 4.93932657 3.72509033 16.15948489 +H 5.8623543 4.90828671 17.77575375 +H 8.008563 3.45817429 17.42065664 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1463, +label = "CCO[Pt] + N=[Pt] <=> CN[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89799e-13,'m^2/(molecule*s)'), n=1.86692, Ea=(265.106,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14474, dn = +|- 0.0174162, dEa = +|- 0.109687 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00409324 1.64419381 12.58336817 +Pt 2.83004243 1.63175964 12.57066889 +Pt 5.666456 1.64063017 12.61283657 +Pt 1.4015957 4.09334346 12.57396629 +Pt 4.25156771 4.09148025 12.6309586 +Pt 7.04348932 4.06060916 12.69718212 +Pt 2.8182637 6.53420188 12.58474806 +Pt 5.62055869 6.51793538 12.69224667 +Pt 8.45841808 6.52384469 12.56695511 +Pt -0.0159147 0.0138956 14.93593454 +Pt 2.8408163 0.03376102 14.91881951 +Pt 5.57672908 -0.03508511 14.85922186 +Pt 1.47770712 2.49025741 14.88257343 +Pt 4.24640196 2.4524423 14.91642125 +Pt 7.13245596 2.48632523 15.05244312 +Pt 2.81247343 4.90342428 14.91330886 +Pt 5.66669196 4.93056788 15.0973995 +Pt 8.51268312 4.92205698 14.93643588 +O 5.61695105 4.7148148 17.28684651 +C 6.12151354 5.52702197 18.12078122 +C 4.7404617 7.38601361 18.11899276 +H 5.86739375 5.37900748 19.17440732 +H 7.01196463 6.1119482 17.8769011 +H 4.05472773 6.61398257 17.82379951 +H 5.47412068 7.7898547 17.4465551 +H 4.6194907 7.84420976 19.09330023 +N -0.88504099 1.04495919 16.46333136 +H -1.71691496 0.59762361 16.87716004 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1464, +label = "CN[Pt] + vacantX <=> [Pt] + CN=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.28067e-08,'m^2/(molecule*s)'), n=0.770022, Ea=(107.819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04665, dn = +|- 0.00587473, dEa = +|- 0.0369989 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} +products: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,D} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03722121 1.647825 12.6472772 +Pt 2.81847238 1.63384748 12.60827338 +Pt 5.65089292 1.64759293 12.61281799 +Pt 1.41177881 4.0843968 12.58826669 +Pt 4.24633428 4.07987084 12.61463542 +Pt 7.068546 4.08883401 12.60806327 +Pt 2.82593043 6.54260676 12.58894437 +Pt 5.6480149 6.51108877 12.6461763 +Pt 8.48417069 6.54638386 12.5869172 +Pt -0.00887494 0.00765575 14.94197933 +Pt 2.81910949 0.00570685 14.94647636 +Pt 5.65825668 -0.01140821 14.90664782 +Pt 1.4046735 2.45771353 14.94709412 +Pt 4.12436991 2.39183047 14.98371746 +Pt 7.15956143 2.4222206 15.00837864 +Pt 2.80815453 4.92573126 14.90603193 +Pt 5.66463119 5.00919238 15.01112102 +Pt 8.52154267 4.93394087 14.90063799 +N 5.87763603 3.40557883 16.25578722 +C 6.20594301 3.59000146 17.68635723 +H 7.12693931 4.17230515 17.76100032 +H 5.39386508 4.12692289 18.18335359 +H 6.3501026 2.61431043 18.15752351 +H 4.57592365 2.64579549 16.52137849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1465, +label = "CCC[Pt] + [Pt]C=N <=> N=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73251e-08,'m^2/(molecule*s)'), n=-0.317081, Ea=(201.233,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06637, dn = +|- 0.00827922, dEa = +|- 0.0521423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,D} {15,S} +13 *4 C u0 p0 c0 {12,D} {14,S} {16,S} +14 *3 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 N u0 p1 c0 {14,D} {15,S} +14 *4 C u0 p0 c0 {13,D} {16,D} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02098729 1.6188277 12.61883428 +Pt 2.80414617 1.63518796 12.60684716 +Pt 5.63193036 1.61699871 12.63470834 +Pt 1.41145771 4.08636968 12.62957631 +Pt 4.22480589 4.07879812 12.60827232 +Pt 7.06466063 4.08162156 12.58101082 +Pt 2.81159701 6.53405766 12.61043574 +Pt 5.64163365 6.53761672 12.60808619 +Pt 8.4839931 6.55409044 12.63964948 +Pt -0.03282109 -0.02121088 15.01163655 +Pt 2.75104809 0.00087847 14.94927181 +Pt 5.52992985 0.04784675 15.03108476 +Pt 1.35655418 2.44241456 14.94912752 +Pt 4.17394442 2.47286403 14.95405915 +Pt 7.03376604 2.4626014 14.93193 +Pt 2.77915106 4.89970799 15.01564273 +Pt 5.64652141 4.87618716 14.91934739 +Pt 8.42963923 4.87775041 14.92699713 +C 5.8260271 6.21147461 18.89469171 +C 7.0107493 5.8756527 19.84637405 +C 5.28043467 4.97815763 18.29455119 +H 5.05582059 6.75249565 19.45342632 +H 6.20717629 6.87831413 18.10922437 +H 6.7075331 5.1492038 20.60278541 +H 7.34239212 6.78736668 20.35315478 +H 7.84757499 5.46157953 19.27737628 +H 5.89476922 4.40747285 17.60577855 +H 4.46363266 4.43812513 18.76329677 +N 2.08923609 6.90689379 16.91377345 +C 3.15150034 6.20161182 16.55103807 +H 3.91966754 5.83489073 17.30361318 +H 2.14217528 7.53732935 17.71272803 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1466, +label = "[Pt]CCC=[Pt] + C=CC[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.91821e-09,'m^2/(molecule*s)'), n=0.604736, Ea=(177.221,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01553, dn = +|- 0.00198516, dEa = +|- 0.0125025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01201891 1.65654466 12.5879488 +Pt 2.85641038 1.6105193 12.64023017 +Pt 5.67002279 1.6418942 12.65143047 +Pt 1.42827865 4.07546949 12.56269393 +Pt 4.25378876 4.06651118 12.66599068 +Pt 7.05001822 4.08299791 12.64966327 +Pt 2.78152088 6.54678253 12.6304403 +Pt 5.65361586 6.52253789 12.57943621 +Pt 8.49630663 6.54901737 12.61648358 +Pt -0.02336015 0.02167285 14.82941602 +Pt 2.78447141 -0.14420358 15.00561536 +Pt 5.64939124 0.05914022 15.14455956 +Pt 1.47778209 2.4322155 14.8833066 +Pt 4.28757339 2.49416861 15.07566942 +Pt 7.19705936 2.50903729 15.07639735 +Pt 2.82459241 4.92028951 14.93299522 +Pt 5.59962314 4.93691869 15.10625021 +Pt 8.57154831 4.88260533 14.84230161 +C 5.90636329 1.84151915 17.67470048 +C 7.27152741 2.30584246 17.15382939 +C 4.99034239 1.35211163 16.5762232 +H 5.38656401 2.65110596 18.2046785 +H 6.0378955 1.03112846 18.40819164 +H 7.57784956 3.26581723 17.57110744 +H 8.04632358 1.56969443 17.36786431 +H 3.96427912 0.94961666 17.15213663 +C 2.78614659 -0.96204546 17.151924 +C 2.94355409 0.25732394 17.90032729 +C 1.5200175 -1.74010648 17.10200777 +H 3.65903732 -1.60920884 17.24185904 +H 3.57290654 0.2285149 18.79143373 +H 2.11821033 0.96390309 17.94329021 +H 1.57634979 -2.66015972 17.68393701 +H 0.63227435 -1.16782197 17.36999315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1467, +label = "[Pt]C=N + O=C[Pt] <=> O=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36706e-13,'m^2/(molecule*s)'), n=1.57972, Ea=(83.1083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01918, dn = +|- 0.00244747, dEa = +|- 0.0154141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01073872 1.61771537 12.63353897 +Pt 2.81059849 1.65312703 12.67090766 +Pt 5.69490466 1.64837578 12.63762006 +Pt 1.42960339 4.07050001 12.59180982 +Pt 4.26663517 4.07446588 12.59360562 +Pt 7.09495001 4.06449399 12.60397004 +Pt 2.86041024 6.54119956 12.61291889 +Pt 5.65989285 6.54138664 12.6272497 +Pt 8.50188095 6.55541627 12.5604534 +Pt 0.05121757 -0.12122682 15.06220698 +Pt 2.89555416 -0.02997104 14.93078404 +Pt 5.6796666 -0.01440609 14.9103819 +Pt 1.4981361 2.44389624 15.02403731 +Pt 4.31273361 2.43344994 14.95349121 +Pt 7.11479103 2.43919811 15.06127361 +Pt 2.8688694 4.86406238 14.88766547 +Pt 5.72112723 4.86327961 14.92019109 +Pt 8.52985283 4.95743656 14.86330209 +N 9.22332108 2.80949528 16.88234655 +C 7.92195173 2.53147486 16.96535377 +H 7.33471336 2.96145404 17.78176636 +H 9.68625567 3.38461342 17.57971714 +O -0.04329502 -0.76928148 17.97298515 +C -0.18979387 -0.09300036 17.01689783 +H -0.62828463 1.16799016 17.15360776 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1468, +label = "NC=[Pt] + ON[Pt] <=> NC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.45599e-19,'m^2/(molecule*s)'), n=2.55673, Ea=(45.2755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01442, dn = +|- 0.00184424, dEa = +|- 0.011615 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01773088 1.62317085 12.67585207 +Pt 2.83595612 1.62834927 12.58835955 +Pt 5.68538415 1.63995568 12.64484581 +Pt 1.41554292 4.07699133 12.58250863 +Pt 4.25115013 4.08078268 12.59512494 +Pt 7.08623857 4.05683814 12.62816666 +Pt 2.84256599 6.53797671 12.6252931 +Pt 5.64595162 6.54893034 12.62410785 +Pt 8.49456846 6.52899878 12.5762405 +Pt 0.02544401 -0.05429885 15.03718922 +Pt 2.86402709 -0.00985862 14.92102823 +Pt 5.63918717 -0.02950223 14.9134683 +Pt 1.44692022 2.4494401 14.91238083 +Pt 4.23113734 2.43772431 14.92919037 +Pt 7.05393202 2.48493463 15.15218591 +Pt 2.82322025 4.86579938 14.91624644 +Pt 5.67476249 4.8880384 14.90744216 +Pt 8.51138483 4.90872432 14.92044206 +N 6.61927747 3.18931274 17.94969655 +C 7.13504135 2.36143815 17.07673306 +H 6.7399694 3.03915447 18.94110658 +H 6.10900048 4.02600385 17.67555863 +H 7.86125559 1.11875679 17.34523516 +O 1.1207098 -0.17424727 17.90050822 +N -0.09220389 0.01700417 17.13605118 +H -0.70153888 -0.73328269 17.48018527 +H 1.78896639 0.31030412 17.37930216 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1469, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86138e-13,'m^2/(molecule*s)'), n=1.13901, Ea=(138.669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00565, dn = +|- 0.000726294, dEa = +|- 0.00457418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00357132 1.63177142 12.63677591 +Pt 2.84326458 1.63197778 12.58377928 +Pt 5.69051945 1.62804882 12.63889034 +Pt 1.42367773 4.08322379 12.57884947 +Pt 4.27005405 4.08873607 12.573291 +Pt 7.10959569 4.06363439 12.61367115 +Pt 2.83242318 6.54478326 12.60381029 +Pt 5.67318634 6.56266899 12.61032982 +Pt 8.53867463 6.55675142 12.63953804 +Pt 0.09065147 -0.05748146 14.93447909 +Pt 2.91513343 0.00215087 14.94733348 +Pt 5.75686135 0.0456514 15.15237217 +Pt 1.46247852 2.45415858 14.89444937 +Pt 4.25150189 2.45676503 14.88338504 +Pt 7.07299904 2.49435325 15.07236166 +Pt 2.85872075 4.8696537 14.869909 +Pt 5.72119561 4.91248318 14.88009656 +Pt 8.5598749 4.93608827 14.93155161 +C 5.68354024 2.99874321 17.85318582 +C 8.12455287 2.55603246 17.67753455 +C 6.86785384 2.32320984 17.19563087 +H 5.72813129 2.87089132 18.94074871 +H 4.72638764 2.60629886 17.50131813 +H 5.68674761 4.07277484 17.63383741 +H 8.30218122 3.30358333 18.45201964 +H 8.98011483 1.96208035 17.37753335 +O 7.88157039 -0.20173932 16.99519737 +C 5.81598638 -0.13957199 18.19904844 +C 6.6828752 0.24620374 17.01071456 +H 4.8540571 0.36634515 18.18062319 +H 5.64541449 -1.21902779 18.14217869 +H 6.34764994 0.08407381 19.12801757 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1470, +label = "NC=[Pt] + [Pt]N=O <=> NC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47047e-13,'m^2/(molecule*s)'), n=1.84631, Ea=(133.582,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05435, dn = +|- 0.00681874, dEa = +|- 0.0429442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01915557 1.64790803 12.65463635 +Pt 2.82437629 1.62546293 12.55579818 +Pt 5.69212863 1.6443541 12.59584931 +Pt 1.41965484 4.09761437 12.62122071 +Pt 4.27820606 4.09902424 12.59784493 +Pt 7.09773655 4.09473589 12.64249658 +Pt 2.85005203 6.54214464 12.59741203 +Pt 5.66710248 6.51268644 12.64298879 +Pt 8.51323326 6.52749876 12.61660812 +Pt 0.0512646 0.00800471 14.95251871 +Pt 2.86315931 0.00791127 14.90992296 +Pt 5.73758276 0.03909175 14.91269401 +Pt 1.46631836 2.43544538 14.91923992 +Pt 4.2127253 2.41221589 14.84846273 +Pt 7.1259782 2.46428377 15.09915439 +Pt 2.91967751 4.92044714 14.92034541 +Pt 5.68751445 4.89423629 15.08612023 +Pt 8.66612085 4.94817808 15.01311917 +N 5.55908356 3.04680633 17.58677959 +C 6.24082747 3.54594456 16.5335711 +H 5.01946462 3.65674574 18.18740023 +H 5.43914092 2.04875719 17.70506246 +H 7.27091562 4.44316021 17.08422154 +O 9.16596337 4.59881113 17.88419855 +N 8.36232007 4.91631785 17.03308045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1471, +label = "O=CC=[Pt] + O=C=C=[Pt] <=> O=CC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22358e-07,'m^2/(molecule*s)'), n=0.858709, Ea=(257.855,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05091, dn = +|- 0.00639736, dEa = +|- 0.0402904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02955895 1.65775045 12.58091705 +Pt 2.83959921 1.65029991 12.63076143 +Pt 5.63877317 1.66111958 12.62641123 +Pt 1.39145255 4.11193333 12.60138503 +Pt 4.21592141 4.10104932 12.61452624 +Pt 7.04059426 4.08677103 12.63052015 +Pt 2.79634365 6.55005168 12.59695496 +Pt 5.65016153 6.51999477 12.62022844 +Pt 8.46633238 6.55113226 12.58993452 +Pt -0.02115165 0.02079054 14.88478769 +Pt 2.76480341 0.03554662 14.94821616 +Pt 5.54760752 0.06688466 14.91380825 +Pt 1.38447377 2.46277717 14.89990052 +Pt 4.14876093 2.51294324 15.0434708 +Pt 7.13630507 2.39549764 14.96577963 +Pt 2.63718387 5.01212863 14.93561331 +Pt 5.55651033 4.96784211 15.03105829 +Pt 8.3780355 4.95696966 14.91218531 +O 2.81818982 4.93327312 17.17672042 +C 3.8474135 4.28643962 17.4868572 +C 4.7898485 3.78401877 16.50873843 +H 4.03905904 4.10940512 18.55432445 +H 5.87375964 3.24369384 17.04294433 +O 7.17375056 0.79976506 18.7942388 +C 7.03299426 1.5005336 17.85652135 +C 6.96366485 2.44924329 16.93212337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1472, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.40352e-05,'m^2/(molecule*s)'), n=-0.440696, Ea=(153.611,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00813, dn = +|- 0.00104288, dEa = +|- 0.00656804 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02556729 1.64073943 12.65009238 +Pt 2.83058415 1.63223031 12.57497818 +Pt 5.68237863 1.64266375 12.658309 +Pt 1.40859202 4.09026133 12.57791416 +Pt 4.24385702 4.08869624 12.57667733 +Pt 7.07532883 4.06147474 12.62473901 +Pt 2.82637663 6.55006593 12.61411977 +Pt 5.64486737 6.55938636 12.60975596 +Pt 8.50420935 6.55524328 12.61643909 +Pt 0.08795991 -0.05360902 15.00778683 +Pt 2.82309938 -0.00053247 14.93315025 +Pt 5.55751307 -0.05417056 15.01524013 +Pt 1.44102563 2.46160332 14.88421938 +Pt 4.2041654 2.46153187 14.89647057 +Pt 7.06137749 2.57725811 15.21490916 +Pt 2.82384221 4.86794309 14.89738512 +Pt 5.65321425 4.91828125 14.89204465 +Pt 8.48634487 4.91479604 14.91315931 +C 5.78760097 3.14695684 18.1089859 +C 8.2988951 3.08944808 17.9619207 +C 7.08722371 2.75628495 17.44824445 +H 5.91876116 3.190849 19.19527318 +H 4.99511764 2.42880473 17.88717903 +H 5.44461764 4.12473347 17.75894771 +H 8.38180728 3.65699656 18.88849212 +H 9.22872001 2.76312211 17.50923307 +N 7.07148249 0.61039508 16.06929182 +H 7.11984877 1.49915544 17.07243251 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1473, +label = "CC(O)=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44408e-05,'m^2/(molecule*s)'), n=-0.55335, Ea=(17.4243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03335, dn = +|- 0.00422608, dEa = +|- 0.0266157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00728785 1.63772002 12.5894173 +Pt 2.82757524 1.61977355 12.60166123 +Pt 5.68263874 1.63101403 12.60194724 +Pt 1.40243626 4.09225008 12.6044144 +Pt 4.28788896 4.11155957 12.59931368 +Pt 7.07788742 4.11411746 12.66546934 +Pt 2.83759898 6.55917535 12.60341888 +Pt 5.68584707 6.5224767 12.66659927 +Pt 8.51081418 6.54849186 12.61858341 +Pt 0.05445732 0.02151585 14.9227096 +Pt 2.85737606 0.04868855 15.02379209 +Pt 5.80417733 0.07880042 15.0389797 +Pt 1.44855408 2.46840286 14.9225526 +Pt 4.25146033 2.46592719 14.86161558 +Pt 7.13219188 2.47843461 14.91930592 +Pt 2.85262548 4.89946053 14.86808851 +Pt 5.62366614 4.86495341 15.2262852 +Pt 8.55420564 4.90042089 15.02864425 +O 6.46023127 5.37002943 17.91919637 +C 4.53072582 4.07905403 17.99628011 +C 5.58273082 4.80379582 17.19635162 +H 3.661384 3.80797651 17.40568478 +H 4.99518672 3.16510304 18.38770682 +H 4.24211144 4.70120042 18.847717 +H 7.27707677 5.85916455 17.29183519 +O 9.87900082 7.35262818 18.01770235 +C 9.39794908 7.06370866 16.96294995 +C 8.25731401 6.40304519 16.37319083 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1474, +label = "CCC=[Pt] + C[Pt] <=> CCC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75667e-15,'m^2/(molecule*s)'), n=1.14961, Ea=(62.5429,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01912, dn = +|- 0.00243965, dEa = +|- 0.0153648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00446604 1.66021617 12.5992212 +Pt 2.8294412 1.66284589 12.59846928 +Pt 5.6863604 1.66571622 12.63859196 +Pt 1.41322202 4.10751345 12.59216186 +Pt 4.26961717 4.10835348 12.62113173 +Pt 7.06704706 4.113155 12.65699236 +Pt 2.82960162 6.55958468 12.58570048 +Pt 5.67160187 6.53881928 12.61306071 +Pt 8.50311897 6.5451642 12.61426973 +Pt -0.00198868 0.03354892 14.88314096 +Pt 2.82957239 0.0512108 14.90816621 +Pt 5.66230897 0.04488332 14.94346074 +Pt 1.44383731 2.50923311 14.94172691 +Pt 4.24613684 2.4848547 14.92892935 +Pt 7.0713263 2.46234583 15.05542207 +Pt 2.83860182 4.95468647 14.89901087 +Pt 5.59770478 4.97755385 15.11901402 +Pt 8.53822408 4.97593488 14.96981707 +C 8.874091 2.62017041 17.71768763 +C 9.50307079 3.66367546 18.65518434 +C 8.24901912 3.26834739 16.48842302 +H 9.59435102 1.8325517 17.47939419 +H 8.03957778 2.12088101 18.23567543 +H 8.75409634 4.38271218 19.00253377 +H 10.29603966 4.22082124 18.14921747 +H 9.93532182 3.17257103 19.52934495 +H 7.73986652 4.17227533 16.86618805 +C 5.39023543 5.14640964 17.19495681 +H 5.47181412 4.14473015 17.61605827 +H 4.41807978 5.57593132 17.43980988 +H 6.18475486 5.80147869 17.55470282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1475, +label = "OCO[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.27799e-13,'m^2/(molecule*s)'), n=1.44542, Ea=(41.475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01041, dn = +|- 0.00133389, dEa = +|- 0.00840078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01299736 1.61323433 12.68998733 +Pt 2.84208994 1.61236818 12.57923291 +Pt 5.69301912 1.61913545 12.6176256 +Pt 1.43453561 4.0639833 12.57861707 +Pt 4.26359332 4.06623785 12.58123287 +Pt 7.10234554 4.05507177 12.59323046 +Pt 2.86590166 6.52722349 12.62650755 +Pt 5.65509515 6.54283587 12.62572644 +Pt 8.50898021 6.51660777 12.56639139 +Pt 0.11937613 -0.10517239 15.07873563 +Pt 2.91896607 -0.05466635 14.91231791 +Pt 5.68553774 -0.07294719 14.8919443 +Pt 1.49163239 2.41655708 14.91383722 +Pt 4.26906908 2.39907503 14.89304275 +Pt 7.13627311 2.38117178 15.04344624 +Pt 2.86974182 4.83400266 14.91083359 +Pt 5.72157681 4.83703585 14.87153025 +Pt 8.55615192 4.86305227 14.8999122 +O 6.91941644 2.12518001 19.29545876 +O 6.83297455 2.7823359 17.09276235 +C 6.65844645 1.76794271 17.95386975 +H 5.66875434 1.27390665 17.91937953 +H 7.41885657 0.90011619 17.65054918 +H 7.50769533 2.89712052 19.27234684 +N 0.019892 -0.00784184 17.06233424 +C 0.79372399 -0.42980616 17.97382448 +H 1.68500255 -1.02387726 17.75828454 +H 0.55988744 -0.19887812 19.01552883 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1476, +label = "[Pt]#CCC#[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.88521e-14,'m^2/(molecule*s)'), n=2.10108, Ea=(9.52217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00391, dn = +|- 0.000503394, dEa = +|- 0.00317036 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,T} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00172931 1.64606725 12.62160355 +Pt 2.88287185 1.64070422 12.60861053 +Pt 5.69825502 1.62653782 12.71184873 +Pt 1.43156488 4.08179346 12.57426329 +Pt 4.2707487 4.07584062 12.60612821 +Pt 7.08085628 4.05847227 12.64178085 +Pt 2.82934925 6.55401261 12.62294317 +Pt 5.69359445 6.51847992 12.58735479 +Pt 8.53473661 6.55621451 12.61187214 +Pt 0.06127292 -0.02044898 14.87836355 +Pt 2.85537485 -0.00329064 14.90749477 +Pt 5.67778794 -0.07691417 15.17960796 +Pt 1.48006862 2.43740127 14.8899698 +Pt 4.22313188 2.41740741 15.08079083 +Pt 7.19205401 2.3985226 15.19369468 +Pt 2.84289204 4.89517552 14.8864128 +Pt 5.68335663 4.99205869 15.01906074 +Pt 8.53916933 4.90507422 14.87254588 +C 6.03247966 3.22885047 17.56364231 +C 5.50008953 3.43124791 16.17207686 +C 7.22960501 2.42759489 17.11259336 +H 5.37100763 2.67793037 18.24329579 +H 6.35509389 4.15597081 18.05575442 +O 4.98799668 -0.93235767 17.85644085 +C 5.73045698 -0.28871785 17.16507234 +H 6.57189959 0.31590524 17.58853834 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1477, +label = "O=C=C[Pt] + [Pt]N=O <=> O=C=C=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95463e-06,'m^2/(molecule*s)'), n=0.505393, Ea=(125.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01802, dn = +|- 0.00230059, dEa = +|- 0.0144891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01148698 1.64986601 12.61473907 +Pt 2.85565395 1.65532252 12.59612998 +Pt 5.66331513 1.64737067 12.6096435 +Pt 1.3977675 4.11186032 12.64065717 +Pt 4.2527404 4.08898457 12.60983118 +Pt 7.08753013 4.0968884 12.61758448 +Pt 2.84235378 6.55002118 12.58559102 +Pt 5.66619186 6.52920643 12.61380325 +Pt 8.50267321 6.51928247 12.64054521 +Pt 0.0265203 0.02495592 14.92637068 +Pt 2.83393553 0.05172696 14.91235138 +Pt 5.71565008 0.03532152 14.9121482 +Pt 1.4515262 2.44600804 14.91488886 +Pt 4.18500842 2.42700684 15.0488552 +Pt 7.1493036 2.43447669 14.97694529 +Pt 2.87609386 4.94863421 14.9116852 +Pt 5.67176365 4.98719033 14.97510022 +Pt 8.60758386 4.98523312 15.06837518 +O 4.42524926 2.60138554 18.02236716 +C 6.02402776 3.48475984 16.31595694 +C 4.90740204 2.85660651 16.96534212 +H 7.16578995 4.14679393 17.07065353 +O 8.7190561 5.23178294 17.98156641 +N 8.19195923 4.77269669 17.00732465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1478, +label = "CN[Pt] + CC=[Pt] <=> CN=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67726e-11,'m^2/(molecule*s)'), n=0.649418, Ea=(147.456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0129, dn = +|- 0.00165182, dEa = +|- 0.0104031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0094408 1.62140891 12.62639681 +Pt 2.83752713 1.61325508 12.57633689 +Pt 5.69122179 1.60113345 12.67913409 +Pt 1.41594554 4.06516442 12.58541951 +Pt 4.25110314 4.06071941 12.57891409 +Pt 7.08056542 4.03154625 12.63905181 +Pt 2.82557502 6.52011223 12.61191666 +Pt 5.67704689 6.51326533 12.56143115 +Pt 8.52346451 6.53653598 12.62547837 +Pt 0.02793372 -0.06160491 14.86990867 +Pt 2.81270955 -0.04254954 14.90674469 +Pt 5.63859743 -0.07667409 15.11160796 +Pt 1.43565006 2.41043812 14.90096854 +Pt 4.22312101 2.41446229 14.90343659 +Pt 7.03538742 2.42470158 15.11381731 +Pt 2.83816912 4.84547052 14.90146668 +Pt 5.64486807 4.88635397 14.90340522 +Pt 8.49385636 4.86944469 14.89665509 +N 7.15399627 2.19448415 17.04307718 +C 6.4047204 3.07822115 17.92236731 +H 6.80423383 4.09383414 17.81472772 +H 5.32985188 3.12776212 17.70000411 +H 6.54921422 2.74102286 18.9562588 +H 6.55285087 0.95106575 17.20875979 +C 4.72574006 -0.08897198 18.06491638 +C 5.90478193 -0.09458057 17.12647088 +H 3.99180925 0.68425929 17.8309956 +H 4.21311557 -1.05749457 18.01818769 +H 5.06911482 0.04849264 19.0989059 +H 6.66535795 -0.83128373 17.40961783 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1479, +label = "C=CC=[Pt] + CC=[Pt] <=> CC[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.07113e-18,'m^2/(molecule*s)'), n=1.66794, Ea=(91.6259,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01878, dn = +|- 0.00239715, dEa = +|- 0.0150972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03635836 1.64213313 12.61105089 +Pt 2.84345729 1.65652463 12.63397899 +Pt 5.63020587 1.64983449 12.69320318 +Pt 1.41141625 4.08711546 12.56735935 +Pt 4.24823502 4.08813618 12.62215519 +Pt 7.06348261 4.09779664 12.59230488 +Pt 2.79325692 6.57188163 12.62114029 +Pt 5.64538259 6.51434649 12.61748433 +Pt 8.50474187 6.57364558 12.62000835 +Pt 0.00703671 0.01191368 14.92917359 +Pt 2.77792579 -0.01395913 14.91271443 +Pt 5.6761067 0.0015486 15.12804549 +Pt 1.35787309 2.4637554 14.90056106 +Pt 4.09657756 2.41998404 15.09676052 +Pt 7.13153325 2.51431712 14.98036876 +Pt 2.81257119 4.94881326 14.86431073 +Pt 5.6806792 4.93352272 15.05492579 +Pt 8.52939694 4.9491297 14.86392267 +C 5.14815662 2.75172619 16.94110832 +C 3.78337067 2.88393737 17.24464417 +C 6.24243783 3.56701233 16.55353679 +H 5.5148051 1.50980798 17.2334102 +H 3.25990336 2.07344715 17.73655528 +H 3.35596032 3.87603374 17.35912587 +H 6.93531847 3.93901978 17.30900317 +C 4.79633451 -0.50096826 18.03990881 +C 5.75570763 0.20769358 17.11713289 +H 4.9139137 -0.14589352 19.07109444 +H 3.75417916 -0.39266592 17.73268121 +H 5.02272105 -1.5747682 18.02774731 +H 6.78504681 0.25316796 17.49165157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1480, +label = "[Pt]=CCC=[Pt] + OO[Pt] <=> [Pt]=CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31571e-08,'m^2/(molecule*s)'), n=0.485667, Ea=(115.701,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1018, dn = +|- 0.0124899, dEa = +|- 0.078661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01215478 1.6208692 12.67729057 +Pt 2.83634888 1.62304511 12.59876074 +Pt 5.69451518 1.6251082 12.68650584 +Pt 1.41193741 4.06435231 12.58887612 +Pt 4.26957822 4.07251743 12.60912922 +Pt 7.08023501 4.08332449 12.61522538 +Pt 2.83434936 6.53255724 12.63715691 +Pt 5.65442896 6.54366778 12.65737202 +Pt 8.52617943 6.56009697 12.64964279 +Pt -0.01407983 -0.09137606 15.10943377 +Pt 2.8598422 -0.02546001 14.9677725 +Pt 5.6968479 -0.08621839 15.18697401 +Pt 1.46435622 2.39933095 14.9564738 +Pt 4.22552213 2.38721872 14.94734033 +Pt 7.0751489 2.46005083 15.04430805 +Pt 2.82623739 4.79324614 14.88777775 +Pt 5.64931524 4.9177226 14.97646017 +Pt 8.52598813 4.91100297 14.91710508 +C 7.23829269 1.028288 17.64760575 +C 7.26511286 2.27109257 16.84556748 +C 7.1362818 -0.15561576 16.67047412 +H 8.15510947 0.94100236 18.25250486 +H 6.38966395 1.04475956 18.35020444 +H 6.67989654 4.58507124 17.48242673 +H 7.11594772 -1.10724877 17.20611492 +O 5.35586266 5.68937977 18.50093716 +O 5.71887432 4.69192946 17.35013385 +H 4.8771255 5.05876605 19.06242697 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1481, +label = "CC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06895e-09,'m^2/(molecule*s)'), n=0.83799, Ea=(174.354,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03657, dn = +|- 0.00462753, dEa = +|- 0.0291441 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00465235 1.63009454 12.62922158 +Pt 2.84525166 1.6348348 12.60392219 +Pt 5.66652478 1.6313705 12.61836487 +Pt 1.42161341 4.08567878 12.57840542 +Pt 4.26213376 4.09549848 12.61098768 +Pt 7.08430729 4.07128759 12.64077416 +Pt 2.84133799 6.55230426 12.63086996 +Pt 5.6605671 6.52354475 12.64994546 +Pt 8.53228246 6.54890291 12.63463558 +Pt 0.11773489 -0.04951888 15.03737738 +Pt 2.85306457 -0.00361723 14.93356032 +Pt 5.61606957 -0.02676397 15.08192749 +Pt 1.42293751 2.46744218 14.90239686 +Pt 4.17059182 2.46866425 14.97733098 +Pt 7.10305609 2.43912544 15.05040447 +Pt 2.79744239 4.90875394 14.89710488 +Pt 5.6943321 4.94042121 15.09635146 +Pt 8.52630613 4.91189686 14.92273842 +C 5.62920568 2.960047 17.58145059 +C 5.55121898 3.25925021 16.18709227 +H 6.48730372 3.34359656 18.13253719 +H 4.69908427 2.90661796 18.14710772 +H 6.09068415 1.59536244 17.32953026 +C 8.51418667 0.00082235 18.15648098 +C 7.97100581 0.26074177 16.95860615 +C 6.76774637 0.84195823 16.4977209 +H 9.48466704 -0.46788473 18.25613954 +H 7.97537203 0.25427763 19.06594691 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1482, +label = "CC=C[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.15811e-10,'m^2/(molecule*s)'), n=0.537827, Ea=(126.097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01557, dn = +|- 0.00199073, dEa = +|- 0.0125376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02031025 1.63626491 12.63241907 +Pt 2.83070626 1.62367084 12.57270311 +Pt 5.68454476 1.63504364 12.63950455 +Pt 1.41577617 4.07544371 12.58067438 +Pt 4.26139718 4.08306661 12.62672077 +Pt 7.06428903 4.06480553 12.65927448 +Pt 2.83188358 6.5277834 12.59427064 +Pt 5.66211521 6.50655628 12.62043365 +Pt 8.4920508 6.53266128 12.58167097 +Pt -0.00460363 -0.02228773 14.91583491 +Pt 2.82948065 -0.01054379 14.91395556 +Pt 5.65187957 -0.03224644 14.91528231 +Pt 1.43267995 2.43086673 14.90836851 +Pt 4.22554465 2.41443046 14.90301132 +Pt 7.08755363 2.40703709 15.16410597 +Pt 2.81393448 4.88416497 14.91720844 +Pt 5.64712792 4.88805696 15.08269347 +Pt 8.51127701 4.89161575 14.89292094 +C 5.50788121 6.59326199 18.96370005 +C 6.18600722 5.85828836 17.85153001 +C 5.60058078 4.82080859 17.16424347 +H 4.50330493 6.20833671 19.15018002 +H 6.0932496 6.52193644 19.88845701 +H 5.42993718 7.66078658 18.72455563 +H 7.19724962 6.16884303 17.59420736 +H 4.64400284 4.43692203 17.52172687 +O 8.30239564 2.89882058 17.79696671 +C 6.32753666 1.65215386 18.08957034 +C 7.10742653 2.59650675 17.20693961 +H 5.29150088 1.57975656 17.75959788 +H 6.36592185 2.00238155 19.12679473 +H 6.77828651 0.65558621 18.04531684 +H 6.40856076 3.71264137 17.15141228 +H 8.84916203 3.40775342 17.15904283 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1483, +label = "O=CC=[Pt] + O=C(O)[Pt] <=> O=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.96672e-13,'m^2/(molecule*s)'), n=1.95316, Ea=(171.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0621, dn = +|- 0.00776223, dEa = +|- 0.0488864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00972362 1.63437962 12.62145245 +Pt 2.84652081 1.63931132 12.6011252 +Pt 5.66147851 1.62685244 12.60284351 +Pt 1.40427076 4.08974713 12.6205525 +Pt 4.24857957 4.08123729 12.60741485 +Pt 7.08587935 4.08307925 12.62021544 +Pt 2.83433111 6.53511749 12.59781808 +Pt 5.66230844 6.51521065 12.62361005 +Pt 8.49487701 6.51908991 12.61895862 +Pt 0.01524103 -0.01056099 14.93337676 +Pt 2.84480797 0.00814291 14.92731147 +Pt 5.66833709 -0.03759669 14.92760752 +Pt 1.44777991 2.43693056 14.92375744 +Pt 4.25299815 2.43413648 14.99585814 +Pt 7.10435927 2.37774478 14.98489395 +Pt 2.82763183 4.90412291 14.92273502 +Pt 5.65093552 4.94111414 15.00457962 +Pt 8.52045373 4.90222127 15.05423176 +O 4.62361932 3.87309068 18.22135407 +C 5.30474426 3.07900211 17.6000408 +C 5.99384075 3.43583614 16.30415197 +H 5.52229533 2.05703823 17.96536772 +H 7.1685967 4.03819256 16.828476 +O 7.92377979 5.78449222 17.95219573 +O 9.10033799 3.85923914 17.81644617 +C 8.28966432 4.62727469 17.34820636 +H 7.26146086 6.2428843 17.39732081 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1484, +label = "CCC=[Pt] + C=C=[Pt] <=> CCC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.98548e-14,'m^2/(molecule*s)'), n=1.63497, Ea=(126.894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01953, dn = +|- 0.00249169, dEa = +|- 0.0156926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03052982 1.64730763 12.64844274 +Pt 2.78913983 1.60309592 12.57202527 +Pt 5.67740394 1.65327963 12.60643999 +Pt 1.42671534 4.09431257 12.58430077 +Pt 4.26238543 4.13298606 12.59261485 +Pt 7.07429814 4.09938313 12.63879766 +Pt 2.82744998 6.5702934 12.62405064 +Pt 5.69374449 6.5179725 12.73214841 +Pt 8.49663877 6.56443483 12.62181753 +Pt 0.0332373 0.0127671 14.97167651 +Pt 2.83207575 -0.00155122 15.1738199 +Pt 5.72861346 0.03555366 15.03962367 +Pt 1.38391143 2.48180773 14.92382716 +Pt 4.12405874 2.50169914 14.78634197 +Pt 7.1431607 2.5019651 15.10966424 +Pt 2.84799128 4.95298406 14.92211182 +Pt 5.6729794 4.86026946 15.21668602 +Pt 8.56369169 4.9425942 14.88594736 +C 7.04384461 4.03833152 17.86462845 +C 6.19862117 4.98575345 18.73577658 +C 6.32137207 3.5453853 16.63261997 +H 7.96455856 4.54932203 17.55026339 +H 7.35400553 3.16193802 18.45025342 +H 5.27358925 4.50463754 19.06446056 +H 5.93582134 5.88649118 18.17807019 +H 6.76620823 5.27624041 19.62285241 +H 5.41627429 2.6566275 17.10585384 +C 4.58829974 1.53825164 17.45636807 +C 4.35250561 0.995202 16.14981515 +H 3.73995224 2.00403234 17.95805264 +H 5.26814604 0.99566027 18.11676798 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1485, +label = "C=C(O)[Pt] + O=C[Pt] <=> C=C(O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54239e-18,'m^2/(molecule*s)'), n=1.92864, Ea=(94.7968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02522, dn = +|- 0.00320864, dEa = +|- 0.0202079 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02506923 1.6752275 12.66801018 +Pt 2.82562896 1.63553158 12.56631544 +Pt 5.69826979 1.66336084 12.63702807 +Pt 1.43921119 4.09140084 12.56920893 +Pt 4.27492606 4.10377526 12.60310823 +Pt 7.0841516 4.07627268 12.65443201 +Pt 2.84746594 6.5583418 12.58629192 +Pt 5.676756 6.51785285 12.63501575 +Pt 8.50847583 6.56353986 12.57089477 +Pt 0.03589823 0.03938181 14.9094341 +Pt 2.87200351 0.06072101 14.9294791 +Pt 5.69034028 0.02609318 14.91029336 +Pt 1.46895837 2.48191947 14.92129991 +Pt 4.23226579 2.46957554 14.86352792 +Pt 7.11400554 2.48124814 15.32234258 +Pt 2.85514026 4.94158104 14.90096563 +Pt 5.67653822 4.99736981 15.05251111 +Pt 8.57186227 4.97618 14.83350629 +O 8.06843901 4.11764553 17.57417096 +C 5.71548154 4.49005148 17.1460888 +C 6.91956136 3.73217685 16.97797678 +H 4.79675065 3.92262237 17.27914109 +H 5.77649614 5.36492862 17.797764 +H 7.9099005 4.88341484 18.15768667 +O 7.46470981 1.19187875 18.02146106 +C 6.64575116 1.72361824 17.32163509 +H 5.55300604 1.64573949 17.43452351 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1486, +label = "OCO[Pt] + O=C(O)[Pt] <=> O=C(O)OCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78389e-14,'m^2/(molecule*s)'), n=0.10178, Ea=(54.0437,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01667, dn = +|- 0.00213056, dEa = +|- 0.0134182 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01035415 1.65340842 12.60753779 +Pt 2.82279892 1.64591091 12.57882603 +Pt 5.65937168 1.6358305 12.61376283 +Pt 1.4159894 4.10366993 12.59912606 +Pt 4.24788215 4.10601029 12.58331243 +Pt 7.08589272 4.06819563 12.64379288 +Pt 2.81408491 6.55869515 12.61202805 +Pt 5.67065888 6.54394077 12.57153278 +Pt 8.50860302 6.55607951 12.61917584 +Pt 0.0299999 0.00845662 14.87563186 +Pt 2.83878479 0.03269138 14.9087432 +Pt 5.6783862 0.05078777 15.08892506 +Pt 1.42794549 2.49133833 14.910588 +Pt 4.21994647 2.50007615 14.87712205 +Pt 7.08026816 2.50742603 14.98946077 +Pt 2.83514208 4.93871012 14.91963192 +Pt 5.66138027 4.95531076 14.91867609 +Pt 8.51151763 4.96788806 14.94054212 +O 8.85228851 1.5817417 17.91605011 +O 6.64972705 1.99733934 17.06486628 +C 7.6156873 2.22346997 18.10870293 +H 7.13403133 1.89212556 19.03512894 +H 7.81300824 3.29584252 18.12450204 +H 8.69490879 0.62743151 18.00128055 +O 4.70399086 0.74835643 17.71748605 +O 6.68964731 -0.4095723 17.72608676 +C 5.94461648 0.40703292 17.18219519 +H 4.50827391 0.06328883 18.37981938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1487, +label = "CN=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3056e-14,'m^2/(molecule*s)'), n=1.88048, Ea=(208.428,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04301, dn = +|- 0.00542503, dEa = +|- 0.0341667 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00473382 1.64989646 12.61358508 +Pt 2.86155778 1.64359009 12.62026684 +Pt 5.68209828 1.64003708 12.61963494 +Pt 1.42887968 4.09239752 12.57516997 +Pt 4.27354246 4.10006747 12.60110824 +Pt 7.09200287 4.07267412 12.64131476 +Pt 2.8398396 6.55218485 12.6064605 +Pt 5.67860826 6.5217506 12.6340712 +Pt 8.5358799 6.55367191 12.63139878 +Pt 0.06791916 -0.00968254 14.93691072 +Pt 2.84988273 0.00045252 14.93915458 +Pt 5.65345755 -0.03428338 15.06525886 +Pt 1.44534411 2.467093 14.90845176 +Pt 4.15686864 2.43762243 14.92368791 +Pt 7.20969487 2.4382498 15.06378829 +Pt 2.82699715 4.90645045 14.89071764 +Pt 5.69374899 5.0140962 15.06173532 +Pt 8.5397184 4.92219081 14.91416686 +N 5.57489137 3.24611981 16.12237648 +C 5.63744336 2.94808808 17.45570015 +H 6.49046536 3.33288332 18.01232245 +H 4.6935559 2.85317937 17.99349952 +H 6.1047347 1.56740931 17.2118961 +O 8.58671026 0.96734448 18.1062855 +C 7.82148349 0.28279105 17.43931446 +C 6.84776092 0.84790877 16.42564514 +H 7.65587344 -0.79274784 17.64898335 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1488, +label = "OC=[Pt] + O[Pt] <=> OC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80139e-19,'m^2/(molecule*s)'), n=2.33976, Ea=(31.9017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02861, dn = +|- 0.00363418, dEa = +|- 0.022888 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02022402 1.63733865 12.6221148 +Pt 2.82469108 1.62304919 12.57153484 +Pt 5.67041849 1.63031967 12.61253633 +Pt 1.42061967 4.07580372 12.58147045 +Pt 4.26735736 4.0892837 12.6303035 +Pt 7.06374118 4.07630674 12.64686425 +Pt 2.83543913 6.53050204 12.5997561 +Pt 5.66179932 6.51476258 12.62592709 +Pt 8.49237635 6.53046208 12.58316233 +Pt 0.00643762 -0.02645177 14.9481543 +Pt 2.84542176 -0.00186027 14.91853475 +Pt 5.66135674 -0.03404337 14.91617413 +Pt 1.44030631 2.42998375 14.9170459 +Pt 4.21851211 2.41442912 14.89526448 +Pt 7.11140181 2.40412233 14.99272285 +Pt 2.81402946 4.88581186 14.92137467 +Pt 5.64713767 4.91090575 15.09915703 +Pt 8.52848239 4.89997219 14.89838225 +O 5.21433948 5.64392525 17.83101536 +C 5.72005441 4.78256429 17.00988561 +H 6.37905636 3.56978655 17.30670802 +H 4.77942464 6.40145735 17.35072373 +O 6.99005584 2.55651216 17.15525527 +H 6.44067416 1.81717742 17.46337745 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1489, +label = "CCC[Pt] + N[Pt] <=> N=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74372e-11,'m^2/(molecule*s)'), n=0.744683, Ea=(169.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01406, dn = +|- 0.00179928, dEa = +|- 0.0113318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 *3 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {15,D} +14 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00143026 1.61765239 12.59262907 +Pt 2.83417801 1.61656746 12.59453915 +Pt 5.66447201 1.61896738 12.59966579 +Pt 1.41639731 4.09598264 12.55894596 +Pt 4.2640473 4.07548861 12.62466308 +Pt 7.06630206 4.07694143 12.62627592 +Pt 2.85446012 6.55079939 12.64267105 +Pt 5.66511799 6.51262681 12.61927455 +Pt 8.47478479 6.54973677 12.64771695 +Pt -0.02707489 -0.06660734 14.99113903 +Pt 2.86549569 -0.07318639 14.99868809 +Pt 5.66631313 -0.05428134 14.94757782 +Pt 1.41944431 2.48082755 14.86775235 +Pt 4.23580693 2.37254015 14.92338597 +Pt 7.09618513 2.37524062 14.92257559 +Pt 2.81570016 4.84745242 14.9180901 +Pt 5.66643109 4.73369588 15.03520635 +Pt 8.5151088 4.84670401 14.93239379 +C 4.35494227 4.8906303 18.29617893 +C 4.45893379 4.20564696 19.66722803 +C 5.65967431 4.78152803 17.50295749 +H 3.54585553 4.43176695 17.7182664 +H 4.07589748 5.94154275 18.4304227 +H 4.71360749 3.1473148 19.56346567 +H 3.50879703 4.27532234 20.20334865 +H 5.22812606 4.67654388 20.28545917 +H 6.54511374 5.12287571 18.05597354 +H 5.86581655 3.73655979 17.25567114 +N 1.41461562 -0.07169998 16.44388311 +H 1.41650042 0.74284929 17.0675753 +H 1.41685551 -1.42524324 16.8308431 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1490, +label = "CCC[Pt] + N=[Pt] <=> N#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25833e-11,'m^2/(molecule*s)'), n=0.599223, Ea=(179.702,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01456, dn = +|- 0.00186242, dEa = +|- 0.0117295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {14,D} +13 *3 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,T} +14 *5 X u0 p0 c0 {13,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01455318 1.61230445 12.61013861 +Pt 2.83516932 1.63151734 12.58350767 +Pt 5.66714711 1.63135789 12.58286654 +Pt 1.44168448 4.08274424 12.61111778 +Pt 4.26527749 4.09442526 12.64949807 +Pt 7.06291377 4.0926232 12.62481521 +Pt 2.84150263 6.53037778 12.61052136 +Pt 5.66170528 6.51358324 12.64814011 +Pt 8.49776858 6.53090101 12.58099453 +Pt 0.01143823 0.10399362 15.00134706 +Pt 2.86871206 0.01481548 14.90033269 +Pt 5.6405379 0.00854853 14.90370061 +Pt 1.42418211 2.44482681 14.9369195 +Pt 4.24981316 2.40746835 14.91056153 +Pt 7.09519142 2.43134096 14.90587117 +Pt 2.74526199 4.83914035 15.00497071 +Pt 5.77391971 4.83532463 15.1594946 +Pt 8.51665438 4.89165267 14.90636786 +C 6.51316612 5.90357657 18.37183119 +C 6.94411281 5.51070345 19.79588241 +C 5.93563753 4.70523452 17.63353085 +H 5.77895799 6.71487311 18.42062094 +H 7.3730192 6.29175268 17.81778047 +H 6.08993932 5.1709039 20.3867547 +H 7.3887528 6.36821424 20.30720014 +H 7.68325577 4.70573718 19.77641007 +H 6.68094428 3.94492104 17.40132782 +H 5.10697028 4.20169079 18.14948951 +N 4.08367384 5.81669674 16.05757646 +H 4.93884616 5.30362536 16.8712113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1491, +label = "CCO[Pt] + CN[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46283e-12,'m^2/(molecule*s)'), n=0.701155, Ea=(50.4265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02536, dn = +|- 0.00322706, dEa = +|- 0.020324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *6 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 O u0 p2 c0 {8,S} {15,S} {16,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {7,S} +16 *6 X u0 p0 c0 {7,vdW} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02510015 1.62947811 12.69410593 +Pt 2.8198504 1.65340922 12.57424107 +Pt 5.66955774 1.65708648 12.62165258 +Pt 1.40707327 4.10212012 12.57900369 +Pt 4.24065172 4.10584422 12.58170175 +Pt 7.07870427 4.07646283 12.6173314 +Pt 2.84375289 6.56669387 12.63271928 +Pt 5.6454231 6.56848761 12.59852674 +Pt 8.49082272 6.5519304 12.56709871 +Pt -0.01602822 0.07292202 15.08776512 +Pt 2.84267401 0.04920629 14.88976173 +Pt 5.61771576 0.03309367 14.90635901 +Pt 1.42011778 2.52496206 14.91312839 +Pt 4.20384028 2.49693251 14.89500597 +Pt 7.02109159 2.55919219 15.04043789 +Pt 2.8014504 4.93274565 14.90407207 +Pt 5.64694672 4.96543528 14.88011441 +Pt 8.49513068 4.97625159 14.91649572 +O 7.1182892 2.54441473 17.18067298 +C 6.28429403 3.35103344 18.03050968 +C 4.96529255 2.69114941 18.41786103 +H 6.09965982 4.29572703 17.50229706 +H 6.87522214 3.58492947 18.92672937 +H 4.36335873 3.38569116 19.01270919 +H 4.38749162 2.42096684 17.52693771 +H 5.13133401 1.786805 19.00998186 +N 0.21148581 -0.16704629 17.07276206 +C -0.74411544 0.17025361 18.01640546 +H -0.36938654 0.18085489 19.04308354 +H -1.69047929 -0.36249155 17.89008988 +H -1.08190296 1.35058889 17.74759039 +H 1.16034254 0.0538617 17.36892784 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1492, +label = "CC=C[Pt] + CC(=O)[Pt] <=> CC=CC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.93809e-11,'m^2/(molecule*s)'), n=0.968511, Ea=(124.854,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00425, dn = +|- 0.000546453, dEa = +|- 0.00344155 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *1 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03683431 1.65690968 12.66467581 +Pt 2.85524064 1.63119725 12.59796262 +Pt 5.67619961 1.65544216 12.64559606 +Pt 1.42669655 4.08170234 12.57254847 +Pt 4.26410879 4.08265609 12.6007265 +Pt 7.08579081 4.07429349 12.62904967 +Pt 2.84410976 6.55059496 12.57390858 +Pt 5.67664392 6.51032611 12.62324887 +Pt 8.50663506 6.54332175 12.57535014 +Pt 0.05667916 -0.03008155 14.91794118 +Pt 2.87513064 -0.00255441 14.92531653 +Pt 5.69791416 0.00363042 14.88954953 +Pt 1.47791204 2.439591 14.88965787 +Pt 4.19812229 2.46662885 15.00554092 +Pt 7.20085497 2.44612183 15.19289287 +Pt 2.84841682 4.9357166 14.8716783 +Pt 5.71092191 4.88870274 15.0056027 +Pt 8.56016551 4.9359181 14.88321711 +C 3.79223561 3.62885495 17.91416131 +C 4.72207409 2.82552592 17.02371928 +C 6.01651525 3.44027808 16.70864446 +H 2.84486886 3.11146673 18.04410175 +H 4.25850336 3.72468456 18.90521114 +H 3.59748863 4.63518073 17.53446939 +H 4.81513573 1.79546414 17.37112352 +H 6.35709413 4.30188739 17.29247326 +O 6.96358175 1.20545667 17.84486817 +C 8.44747536 3.06842315 18.06994679 +C 7.35494283 2.26408898 17.39569063 +H 8.11581686 3.30644571 19.08562423 +H 9.32345906 2.42201439 18.14112532 +H 8.70218102 3.98081756 17.5331197 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1493, +label = "O=C[Pt] + O[Pt] <=> O=C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92463e-19,'m^2/(molecule*s)'), n=2.41771, Ea=(-20.6239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01155, dn = +|- 0.00147967, dEa = +|- 0.00931891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01141698 1.63083458 12.64237824 +Pt 2.84087757 1.63274798 12.58229812 +Pt 5.68466218 1.64462173 12.6234385 +Pt 1.418534 4.08621264 12.57986078 +Pt 4.25431129 4.08478769 12.59197753 +Pt 7.08633161 4.06271523 12.61893574 +Pt 2.84354673 6.54370053 12.61267789 +Pt 5.64721072 6.54985321 12.62438755 +Pt 8.49373027 6.5331842 12.57403924 +Pt 0.03911871 -0.03242937 14.9914694 +Pt 2.87334158 -0.00239427 14.90777645 +Pt 5.65328708 -0.01202581 14.89616925 +Pt 1.44640006 2.46467328 14.89347426 +Pt 4.24947513 2.44957094 14.92034406 +Pt 7.07441258 2.48021008 15.12631231 +Pt 2.83487015 4.8830618 14.90800468 +Pt 5.68434826 4.88710957 14.91031463 +Pt 8.51517933 4.9102022 14.91865203 +O 6.65131278 3.109498 17.95239237 +C 7.11114935 2.36366714 17.15960781 +H 7.72432866 1.28476622 17.3017179 +O -0.01061107 0.13413583 17.08311942 +H -0.4460397 -0.6522481 17.45303098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1494, +label = "CC(O)=[Pt] + N[Pt] <=> N=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.24352e-06,'m^2/(molecule*s)'), n=-0.470008, Ea=(128.299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0257, dn = +|- 0.00326884, dEa = +|- 0.0205871 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02351889 1.61858972 12.64681743 +Pt 2.82816246 1.62629585 12.58252845 +Pt 5.68194353 1.61699345 12.64247157 +Pt 1.40125819 4.06730952 12.57460541 +Pt 4.26013991 4.06856986 12.57293162 +Pt 7.07732336 4.05319434 12.61449821 +Pt 2.83118099 6.52394584 12.59251283 +Pt 5.64560277 6.55607446 12.63712251 +Pt 8.51337718 6.55502811 12.63948316 +Pt 0.02950901 -0.09882775 15.00216273 +Pt 2.83530962 -0.02980257 14.94585645 +Pt 5.64342915 -0.09361748 15.01006144 +Pt 1.41223803 2.39685763 14.90222482 +Pt 4.24675393 2.39655993 14.89448745 +Pt 7.0739842 2.60156315 15.08970131 +Pt 2.8320045 4.76857985 14.86108372 +Pt 5.65869907 4.89776933 14.91674211 +Pt 8.5012692 4.89632113 14.92107666 +O 8.27104794 2.83976919 17.74379286 +C 5.87455074 2.83025137 17.97199937 +C 7.08888734 2.42258724 17.17400383 +H 4.96703978 2.37484364 17.57332706 +H 5.99712202 2.50979123 19.01522446 +H 5.74274769 3.9203077 17.95232299 +H 8.10038972 3.45601656 18.4782356 +N 7.08811723 -0.09369072 16.47291204 +H 7.08820468 -0.92083878 17.08214354 +H 7.12282103 1.13556966 16.99056739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1495, +label = "OCO[Pt] + OC[Pt] <=> OC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.45655e-20,'m^2/(molecule*s)'), n=2.61616, Ea=(29.0342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01332, dn = +|- 0.00170531, dEa = +|- 0.01074 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00878893 1.63015102 12.64730874 +Pt 2.83195748 1.6411674 12.58269641 +Pt 5.67136299 1.64622202 12.6042475 +Pt 1.41885675 4.09631584 12.57960077 +Pt 4.25235608 4.09919825 12.58572993 +Pt 7.08264121 4.06943505 12.62117736 +Pt 2.8482824 6.55800112 12.61975516 +Pt 5.64089071 6.5694894 12.63926879 +Pt 8.48667574 6.54283349 12.57083855 +Pt 0.06459711 -0.02316869 15.13319579 +Pt 2.87922577 0.02086221 14.92725074 +Pt 5.66331615 0.0001814 14.88715219 +Pt 1.44633868 2.47759338 14.89699644 +Pt 4.23881165 2.47451965 14.89921121 +Pt 7.08030893 2.51541613 14.98206457 +Pt 2.83923762 4.9094309 14.90977942 +Pt 5.67860368 4.92868236 14.90723392 +Pt 8.52651751 4.94765851 14.9141248 +O 8.27517027 3.84232504 18.15038925 +O 7.02317013 2.10863844 17.09489349 +C 7.07126023 3.12389696 18.10741971 +H 6.97824589 2.61899731 19.07190349 +H 6.20577867 3.77232792 17.92376297 +H 8.31728484 4.41723767 17.36053964 +O -0.4904252 -1.01743394 17.8842555 +C 0.0517039 0.01696635 17.18602082 +H 1.01778857 0.24821457 17.64515516 +H -0.72788135 1.12836104 17.1872708 +H -1.34768009 -1.26378175 17.48851122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1496, +label = "NC=[Pt] + ON[Pt] <=> ON=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95509e-20,'m^2/(molecule*s)'), n=2.85175, Ea=(93.0408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02292, dn = +|- 0.00291994, dEa = +|- 0.0183897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02636639 1.66172214 12.62671014 +Pt 2.81263722 1.6569388 12.59886619 +Pt 5.66225399 1.65949493 12.61275473 +Pt 1.4185869 4.06836077 12.65555743 +Pt 4.23668507 4.1068023 12.59864984 +Pt 7.06241531 4.09476368 12.61972647 +Pt 2.86005511 6.56431175 12.65427387 +Pt 5.64640336 6.56564895 12.59893582 +Pt 8.51755868 6.53902547 12.55166307 +Pt -0.04148816 0.05657419 15.04084377 +Pt 2.88232606 -0.000758 14.85588465 +Pt 5.62866654 0.02822956 14.92451791 +Pt 1.36904663 2.49410028 15.03951181 +Pt 4.18069648 2.49677695 14.90947271 +Pt 6.92367013 2.58582413 15.03491225 +Pt 2.79687507 4.94933317 14.95380135 +Pt 5.60567084 4.99091377 14.9175116 +Pt 8.47881596 4.9639159 14.91625653 +N 5.96939007 2.17592759 17.87776235 +C 6.99628101 2.6725001 17.15142598 +H 5.50843417 2.71804559 18.59563833 +H 5.53213903 1.3038432 17.61247993 +H 7.31355163 3.64236461 17.53980005 +O 1.4907639 0.80931139 17.57823958 +N 0.64546984 1.29093509 16.57648624 +H -0.41863124 1.89907924 17.03669337 +H 2.23187393 0.36283708 17.08899588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1497, +label = "OCO[Pt] + OCO[Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.05735e-18,'m^2/(molecule*s)'), n=1.68229, Ea=(17.2063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02239, dn = +|- 0.00285307, dEa = +|- 0.0179686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {10,S} {14,S} +9 O u0 p2 c0 {10,S} {13,S} +10 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {9,S} {12,S} {14,vdW} +8 O u0 p2 c0 {9,S} {13,S} +9 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01521649 1.6333423 12.58491203 +Pt 2.84174713 1.62071106 12.6174816 +Pt 5.66511486 1.62720593 12.57788843 +Pt 1.41214786 4.09897167 12.61117129 +Pt 4.25664973 4.08349491 12.57675125 +Pt 7.09529427 4.09354342 12.60730798 +Pt 2.83967921 6.53749168 12.58330798 +Pt 5.68807575 6.54532349 12.62457686 +Pt 8.48193562 6.53545558 12.66940654 +Pt 0.02119262 -0.01638846 14.90719336 +Pt 2.89093403 -0.0385477 15.08003689 +Pt 5.7257616 -0.00218508 14.92212644 +Pt 1.46097586 2.41621597 14.9000361 +Pt 4.29068125 2.44332162 14.91930911 +Pt 7.08973373 2.41974963 14.88380624 +Pt 2.89196416 4.89163811 14.91127728 +Pt 5.66823453 4.87932192 14.90739756 +Pt 8.54820332 4.85958431 14.98718696 +O 9.45949172 2.79343926 17.68156979 +O 8.53767975 4.88648585 17.12720903 +C 8.38898172 3.69144509 17.89164746 +H 7.4862718 3.13874142 17.60837288 +H 8.33559069 4.00160386 18.94468705 +H 10.29390656 3.21120753 17.95404813 +O 8.49541781 7.76736983 18.75527899 +O 6.81958618 7.59308774 17.20308587 +C 7.4462017 6.99427291 18.16886926 +H 6.76391424 6.56977902 18.93494089 +H 7.98846528 5.91500291 17.71940565 +H 8.90483195 7.23941781 19.45853713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1498, +label = "NC=[Pt] + [Pt]C=N <=> NC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.95871e-14,'m^2/(molecule*s)'), n=1.83641, Ea=(185.612,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02878, dn = +|- 0.00365542, dEa = +|- 0.0230218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00289976 1.65323163 12.63876597 +Pt 2.84029135 1.65332931 12.58947943 +Pt 5.69662115 1.66166368 12.61614852 +Pt 1.42014832 4.07250048 12.65778274 +Pt 4.25166555 4.1175625 12.58135945 +Pt 7.08926553 4.08374531 12.62540018 +Pt 2.84678509 6.5606597 12.61458426 +Pt 5.66669304 6.56541733 12.60574555 +Pt 8.47292101 6.57175651 12.62768559 +Pt -0.02640828 -0.03430121 14.98572717 +Pt 2.92185934 0.05984831 14.99795828 +Pt 5.68855831 0.03065191 14.9293053 +Pt 1.50490895 2.55992088 14.98802268 +Pt 4.3107888 2.53846983 14.87900847 +Pt 7.08574017 2.54344336 15.06659314 +Pt 2.86025229 4.95759003 14.95007357 +Pt 5.68898351 4.96372969 14.90728861 +Pt 8.52878191 4.98583005 14.93811556 +N 6.42813878 2.79321427 17.91581928 +C 7.22044639 2.35714 16.96390141 +H 6.61358146 2.58796392 18.89019897 +H 5.60105045 3.35233177 17.70140544 +H 8.28461801 1.30698019 17.19186933 +N 1.85405202 1.16470975 16.54886951 +C 0.68325036 0.47484098 16.8589993 +H 0.79879583 -0.3109679 17.61434631 +H 2.48535443 1.41958828 17.3064786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1499, +label = "[Pt]=CCC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.97982e-05,'m^2/(molecule*s)'), n=-0.29605, Ea=(222.056,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04185, dn = +|- 0.00528147, dEa = +|- 0.0332626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01429324 1.66570991 12.63887112 +Pt 2.83332924 1.63398379 12.53442097 +Pt 5.74907788 1.63321624 12.5962901 +Pt 1.48628975 4.12467588 12.61017696 +Pt 4.28331017 4.16245204 12.58586355 +Pt 7.12835561 4.12523309 12.63412052 +Pt 2.83988599 6.55232058 12.77936144 +Pt 5.68621706 6.53572924 12.65517312 +Pt 8.55674846 6.58204282 12.60850172 +Pt 0.13531993 0.10981439 14.97417475 +Pt 2.93894497 0.06949268 14.90171932 +Pt 5.82050982 0.12670776 15.20302855 +Pt 1.52262795 2.51760832 14.91145144 +Pt 4.28466591 2.46473304 14.69705694 +Pt 7.27552223 2.580601 15.07885727 +Pt 2.99911589 4.97476993 15.29698873 +Pt 5.89807731 5.00821098 15.16938472 +Pt 8.73785723 5.03993608 14.8936663 +C 5.26813322 3.35592857 17.23600009 +C 6.61066141 3.67644722 16.66990812 +C 4.41414892 3.8284219 16.11244367 +H 5.04366026 3.71525663 18.2454212 +H 5.23416726 2.06135716 17.29207312 +H 7.38758465 4.0255538 17.35004753 +C 5.60941976 -0.67884737 19.36864179 +C 5.54095342 -0.01768912 18.22138614 +C 5.49740215 0.59896911 17.09673854 +H 6.53109708 -0.7333282 19.9401799 +H 4.74750069 -1.19707708 19.77836619 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1500, +label = "CC(C)[Pt] + [Pt] <=> CCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24224e-08,'m^2/(molecule*s)'), n=-0.207755, Ea=(77.9787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01447, dn = +|- 0.00185096, dEa = +|- 0.0116573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {13,S} +13 *4 X u0 p0 c0 {12,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0115378 1.6387483 12.62325457 +Pt 2.83038022 1.6340958 12.57996508 +Pt 5.67152822 1.64389302 12.6196872 +Pt 1.41074717 4.09597867 12.59146425 +Pt 4.24429129 4.09438638 12.59431925 +Pt 7.07110703 4.05015189 12.67291491 +Pt 2.83235559 6.5461702 12.5974727 +Pt 5.65561159 6.54072545 12.59881676 +Pt 8.48019255 6.53413409 12.58076616 +Pt 0.00421342 0.00435549 14.95995369 +Pt 2.82228991 0.01915224 14.92942716 +Pt 5.62795443 -0.0098398 14.88879314 +Pt 1.44523786 2.47938048 14.89310575 +Pt 4.22684583 2.47291906 14.9035139 +Pt 7.08237874 2.49989076 15.11651204 +Pt 2.8267513 4.92245796 14.92702258 +Pt 5.64094684 4.94558585 14.93298815 +Pt 8.49853691 4.94480852 14.93040422 +C 8.47322093 2.23330142 18.14765394 +C 6.00039491 1.57266368 18.10566729 +C 7.11378377 2.39788407 17.48589654 +H 8.38046458 2.56570141 19.18970734 +H 9.23872672 2.84406632 17.66598262 +H 8.80977456 1.19385851 18.15462338 +H 6.21213486 0.50082234 18.07238402 +H 5.9111258 1.86444016 19.16041715 +H 5.03902355 1.75144281 17.62329836 +H 6.83861438 3.44992951 17.42445616 +H 7.48032656 1.4009033 16.27981887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1501, +label = "NC#[Pt] + vacantX <=> [Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03546e-08,'m^2/(molecule*s)'), n=0.737485, Ea=(138.508,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01376, dn = +|- 0.0017605, dEa = +|- 0.0110876 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,T} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {3,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *4 X u0 p0 c0 {2,D} +5 *3 H u0 p0 c0 {6,S} +6 *5 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02579965 1.62257238 12.62170488 +Pt 2.82853643 1.61645311 12.60959123 +Pt 5.65179948 1.63019552 12.6333492 +Pt 1.41375057 4.06557528 12.59183093 +Pt 4.25367524 4.05416141 12.63522011 +Pt 7.07174253 4.06507913 12.62088318 +Pt 2.8276153 6.52079268 12.58806594 +Pt 5.65229255 6.50027064 12.62118065 +Pt 8.48731445 6.52280388 12.59296106 +Pt -0.00695077 -0.03084717 14.93242253 +Pt 2.82246682 -0.04229221 14.93402619 +Pt 5.66871829 -0.06016567 14.91307483 +Pt 1.39949894 2.41738014 14.93000668 +Pt 4.1511204 2.35168824 15.08707913 +Pt 7.11413125 2.39420271 15.05390639 +Pt 2.81849761 4.88218093 14.90809404 +Pt 5.67940976 4.94065587 15.04218819 +Pt 8.53075302 4.88848913 14.9166133 +N 5.35021238 3.02016939 17.41235678 +C 5.81324846 3.35179391 16.22785701 +H 4.90119918 3.78223605 17.92906706 +H 4.27551945 2.20770686 16.7681194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1502, +label = "C=C=C[Pt] + C=[Pt] <=> C=C=C=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.96472e-14,'m^2/(molecule*s)'), n=1.52447, Ea=(96.6995,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01266, dn = +|- 0.00162104, dEa = +|- 0.0102093 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00757209 1.65324789 12.61622465 +Pt 2.85161681 1.65528764 12.62108163 +Pt 5.66571212 1.62760592 12.62391991 +Pt 1.42094626 4.09446068 12.59251195 +Pt 4.25766516 4.09884085 12.61545044 +Pt 7.07828961 4.09918819 12.61228324 +Pt 2.81420199 6.55427025 12.63753974 +Pt 5.66892518 6.51628663 12.62314196 +Pt 8.52081394 6.55637381 12.64010599 +Pt 0.02726129 0.02361222 14.91453664 +Pt 2.82550052 0.02584378 14.92161189 +Pt 5.67433842 -0.02395903 15.13909146 +Pt 1.42340659 2.46602006 14.92696089 +Pt 4.22868617 2.44636858 14.99380431 +Pt 7.11071866 2.44190647 14.97446349 +Pt 2.83822044 4.89902346 14.91573471 +Pt 5.67599241 5.01922016 15.086052 +Pt 8.50876239 4.9009598 14.91271354 +C 5.84284527 4.64068641 18.18268718 +C 5.73296394 4.14034392 16.94438798 +C 5.67546049 2.82692715 16.39072142 +H 5.88186093 3.9764257 19.04219745 +H 5.90440436 5.70606267 18.36364693 +H 5.680539 1.80983641 17.1156127 +C 5.71897306 0.3187857 17.06678288 +H 4.81046351 0.16549083 17.65015262 +H 6.66883195 0.22489218 17.59319421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1503, +label = "CC(O)=[Pt] + CO[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.52222e-11,'m^2/(molecule*s)'), n=0.15344, Ea=(44.0533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04187, dn = +|- 0.00528499, dEa = +|- 0.0332847 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01657569 1.6362963 12.69944306 +Pt 2.83434398 1.65152209 12.57607155 +Pt 5.69198289 1.66426416 12.63398391 +Pt 1.42102396 4.0985127 12.57853074 +Pt 4.25292258 4.10431728 12.58147046 +Pt 7.09420868 4.06622663 12.62802688 +Pt 2.84815252 6.56323364 12.61821017 +Pt 5.65909066 6.5667422 12.59977878 +Pt 8.50301483 6.55402061 12.56907772 +Pt 0.03015735 0.02708016 15.0236697 +Pt 2.87295461 0.04373441 14.90227791 +Pt 5.6577913 0.03787096 14.9060817 +Pt 1.45406231 2.50227081 14.90662529 +Pt 4.24549066 2.4876369 14.89477406 +Pt 7.07843973 2.54391073 15.1994709 +Pt 2.83878399 4.92739875 14.90128519 +Pt 5.68440575 4.94980123 14.87556237 +Pt 8.52500619 4.97021234 14.90027441 +O 8.1552027 3.35909572 17.71760078 +C 5.79089261 2.94037654 17.98480825 +C 7.0669908 2.71830586 17.20029987 +H 5.4190346 3.95042956 17.7805285 +H 5.01876578 2.22847806 17.69272934 +H 5.98066292 2.84566635 19.06277418 +H 7.95276855 3.71451745 18.60204294 +O 12.9759667 7.27093576 17.12992744 +C 11.90333338 7.56394763 17.85049916 +H 12.11497297 7.60582557 18.92983086 +H 10.96248378 7.04442941 17.59975299 +H 11.55551493 8.71573138 17.56641392 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1504, +label = "CCC(=O)[Pt] + vacantX <=> CC=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49996e-14,'m^2/(molecule*s)'), n=1.90879, Ea=(99.8483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0639, dn = +|- 0.00797981, dEa = +|- 0.0502566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {4,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,D} {2,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,D} {10,S} +6 *3 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01004443 1.64008509 12.58848514 +Pt 2.81366391 1.64769766 12.5699922 +Pt 5.6438843 1.64123042 12.58656609 +Pt 1.38431846 4.10938007 12.63075059 +Pt 4.24234639 4.10858818 12.62596933 +Pt 7.07342519 4.09676342 12.62095806 +Pt 2.8145101 6.54887678 12.60053476 +Pt 5.64392827 6.51673576 12.64900956 +Pt 8.47920774 6.52725702 12.63244921 +Pt -0.0461178 0.0488099 14.92988145 +Pt 2.81436694 0.08602774 14.90245348 +Pt 5.63464507 0.03224153 14.93420444 +Pt 1.39220514 2.48036737 14.92322106 +Pt 4.19610283 2.46600846 14.91093025 +Pt 7.05531054 2.4393361 14.90833388 +Pt 2.78355522 4.93927639 14.93385186 +Pt 5.64796216 4.97865499 15.04192103 +Pt 8.47877309 4.94211043 15.13303399 +O 8.71097781 4.68438886 17.97715409 +C 6.41666343 4.88592039 17.23025429 +C 5.82957032 4.04796968 18.36703241 +C 7.93025958 4.81247515 17.06878095 +H 5.94663271 3.84220519 16.20421247 +H 6.13521663 5.93633227 17.33087467 +H 6.10727165 2.99574311 18.28420751 +H 6.20842965 4.43631319 19.3161814 +H 4.74172025 4.12831782 18.35984023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1505, +label = "C=C(C)[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.1143e-14,'m^2/(molecule*s)'), n=2.04427, Ea=(143.543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06814, dn = +|- 0.00849227, dEa = +|- 0.0534841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0295331 1.6270375 12.64477857 +Pt 2.82601719 1.62754689 12.57758811 +Pt 5.67737584 1.62389892 12.65023636 +Pt 1.3967813 4.07584526 12.57780882 +Pt 4.25172687 4.07707505 12.57378566 +Pt 7.0738543 4.07692985 12.60606952 +Pt 2.82663044 6.54251003 12.61502941 +Pt 5.63922616 6.56225824 12.63017978 +Pt 8.5121274 6.55903488 12.64485406 +Pt -0.00887173 -0.04581618 15.08854617 +Pt 2.82258327 -0.00602043 14.94585145 +Pt 5.65307599 -0.05870226 15.09353626 +Pt 1.41392512 2.42417487 14.88717625 +Pt 4.22991969 2.42325042 14.88967513 +Pt 7.0529772 2.57919651 15.08062539 +Pt 2.82849101 4.81708565 14.86312651 +Pt 5.64616908 4.92616976 14.90797115 +Pt 8.48457611 4.90751233 14.93519882 +C 5.73104847 2.68505123 17.94731024 +C 8.20359436 3.04486411 17.82739965 +C 7.06911455 2.55041397 17.25144819 +H 5.86394944 2.70065329 19.03492279 +H 5.06430427 1.85743094 17.69343057 +H 5.23012617 3.60715376 17.63922517 +H 8.15480614 3.58735368 18.77077868 +H 9.18898659 2.86836054 17.40866418 +N 6.94619349 -0.80320424 17.6754498 +C 7.02944886 -0.06337762 16.54564506 +H 7.71436304 -0.805602 18.33388275 +H 6.25964398 -1.54203832 17.75919003 +H 7.26152425 1.24937508 16.9079364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1506, +label = "OC=[Pt] + O=C[Pt] <=> OC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.88399e-19,'m^2/(molecule*s)'), n=2.58948, Ea=(152.805,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01798, dn = +|- 0.00229583, dEa = +|- 0.0144591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03383326 1.64315111 12.6553517 +Pt 2.80818818 1.61929572 12.56304953 +Pt 5.67729436 1.63922951 12.60226479 +Pt 1.41298692 4.08691562 12.60335353 +Pt 4.26106915 4.08999023 12.60429104 +Pt 7.08657906 4.08822741 12.64224114 +Pt 2.83335423 6.53626703 12.59983654 +Pt 5.65444662 6.50185219 12.6499397 +Pt 8.49551868 6.5340433 12.60657494 +Pt 0.01661452 0.00158309 14.94775548 +Pt 2.84031576 -0.00096723 14.92397888 +Pt 5.68650227 0.00979653 14.91918496 +Pt 1.42507407 2.44705431 14.92157676 +Pt 4.18933661 2.40656128 14.85433277 +Pt 7.09301948 2.44897297 15.11122254 +Pt 2.85890045 4.9058606 14.91601209 +Pt 5.67798285 4.91183998 15.10040716 +Pt 8.5895215 4.95057796 15.01472002 +O 5.55056864 3.19142598 17.59154366 +C 6.21734182 3.59553801 16.50459151 +H 7.42549538 4.21670665 17.07306382 +H 4.77814978 3.7639581 17.76213598 +O 9.39450648 4.36217222 17.8187436 +C 8.44583171 4.90525521 17.26422425 +H 8.09855421 5.93067972 17.49697437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1507, +label = "O=CO[Pt] + N=[Pt] <=> N#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.30002e-10,'m^2/(molecule*s)'), n=0.459724, Ea=(113.355,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0067, dn = +|- 0.000860003, dEa = +|- 0.00541628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02073409 1.66031743 12.62368746 +Pt 2.82695996 1.6125236 12.63109178 +Pt 5.67506181 1.65944519 12.61744056 +Pt 1.41018666 4.09692391 12.60547997 +Pt 4.24904875 4.09781684 12.60221296 +Pt 7.077619 4.10389126 12.59532578 +Pt 2.82813101 6.55086699 12.59217451 +Pt 5.66571672 6.56791725 12.60762722 +Pt 8.48766403 6.56699687 12.61112148 +Pt -0.03299032 0.05441143 14.92240242 +Pt 2.82848081 0.07986968 15.15196603 +Pt 5.68750915 0.05734116 14.92411182 +Pt 1.43420559 2.4679589 14.92981425 +Pt 4.2167258 2.46653172 14.9225094 +Pt 7.07517408 2.49066741 15.00360298 +Pt 2.82794967 4.93591523 14.92122625 +Pt 5.5620943 4.92774247 14.91600173 +Pt 8.59037044 4.92205838 14.9244704 +O 7.03075701 3.48821199 17.2448568 +O 5.61182039 1.96332958 18.1288303 +C 6.16420971 3.04696236 18.15560289 +H 5.99907714 3.77902755 18.96717281 +N 7.07844219 5.61373239 16.03756248 +H 7.06492765 4.74517116 16.93232548 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1508, +label = "OCO[Pt] + C=[Pt] <=> C[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.29172e-13,'m^2/(molecule*s)'), n=1.36291, Ea=(60.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00803, dn = +|- 0.00103083, dEa = +|- 0.00649215 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01621513 1.66459077 12.60710548 +Pt 2.82433946 1.65078001 12.58212807 +Pt 5.66160141 1.63120731 12.67159852 +Pt 1.41853379 4.10912318 12.60574239 +Pt 4.22798734 4.10844614 12.61016698 +Pt 7.05985554 4.0717978 12.61860315 +Pt 2.82610381 6.54735432 12.60772069 +Pt 5.67179192 6.54629383 12.56779495 +Pt 8.50021493 6.56610604 12.60365696 +Pt 0.05874954 0.04542504 14.85558613 +Pt 2.82197113 0.04524554 14.92010236 +Pt 5.67694994 0.01100556 15.01676977 +Pt 1.42196952 2.50134519 14.91385222 +Pt 4.19282551 2.51416295 14.91339586 +Pt 7.04632862 2.51177239 15.03096227 +Pt 2.80756662 4.95304639 15.03802169 +Pt 5.6295771 4.96648325 14.92183386 +Pt 8.44961592 4.93433751 14.87873388 +O 6.35907263 2.01873868 19.20345698 +O 7.16040706 2.42879111 17.11269141 +C 6.14628202 1.89869962 17.82850624 +H 5.13475935 2.27460037 17.59439201 +H 6.04250711 0.73721981 17.55144414 +H 7.31914484 2.04359282 19.34648971 +C 6.1874443 -0.72079457 16.78891681 +H 5.45886752 -1.25641677 17.3958448 +H 7.20035745 -0.71369814 17.18768727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1509, +label = "O=C(O)O[Pt] + OC=[Pt] <=> OC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.40841e-19,'m^2/(molecule*s)'), n=2.64794, Ea=(91.4091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0266, dn = +|- 0.0033819, dEa = +|- 0.0212991 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01283786 1.63939228 12.6144887 +Pt 2.84773275 1.61357827 12.55553105 +Pt 5.69900146 1.62939834 12.62114751 +Pt 1.40322441 4.09203634 12.61996969 +Pt 4.24777897 4.07745389 12.5763602 +Pt 7.08816245 4.0773098 12.6293448 +Pt 2.83850259 6.53141217 12.6011927 +Pt 5.67149678 6.53350978 12.59132403 +Pt 8.51056335 6.50660039 12.6431419 +Pt 0.00677689 0.00708888 14.92211235 +Pt 2.87351173 -0.01223656 14.92739436 +Pt 5.69109465 -0.00468162 14.95570535 +Pt 1.5132693 2.39064729 14.86234438 +Pt 4.28900705 2.41016283 14.87470556 +Pt 7.15917541 2.45144587 15.12349322 +Pt 2.8187489 4.90090007 14.91477684 +Pt 5.60353009 4.94379967 14.87471377 +Pt 8.49317277 4.88103905 15.13435709 +O 5.13634322 2.87962095 18.66586687 +O 5.578728 4.61203496 17.34223809 +O 3.4183337 4.07762393 17.76631613 +C 4.62587848 3.88639238 17.90364779 +H 4.38384266 2.3802495 19.02187262 +O 8.73306061 3.30257693 17.61838691 +C 7.90510382 3.69106649 16.6522853 +H 6.65326051 4.07978465 17.16518108 +H 9.67786382 3.53046848 17.46954688 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1510, +label = "[Pt]C=CC#[Pt] + C#[Pt] <=> C$[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08808e-14,'m^2/(molecule*s)'), n=1.33004, Ea=(100.592,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03435, dn = +|- 0.00435083, dEa = +|- 0.0274014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,Q} +10 *6 X u0 p0 c0 {9,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04302063 1.66533969 12.63806877 +Pt 2.77333548 1.62062139 12.55080565 +Pt 5.68996163 1.63283319 12.57823793 +Pt 1.44315639 4.13234532 12.61337408 +Pt 4.2639168 4.17360912 12.57467255 +Pt 7.07701121 4.11885189 12.65435896 +Pt 2.81883208 6.54658637 12.71041238 +Pt 5.688932 6.54461446 12.73663507 +Pt 8.49244549 6.58317789 12.64438597 +Pt 0.035998 0.07554522 14.96507349 +Pt 2.8542894 0.08540012 15.20480624 +Pt 5.75334205 0.04271044 15.14815166 +Pt 1.37508872 2.50921354 14.89279702 +Pt 4.19711505 2.47451968 14.68434689 +Pt 7.11997466 2.50760653 15.1175208 +Pt 2.85069947 4.95607983 15.2278665 +Pt 5.81784037 4.98795514 15.26527974 +Pt 8.59377897 4.96555879 14.89864913 +C 5.00825879 3.33790658 17.25663126 +C 6.39325442 3.4910137 16.75232995 +C 4.2540767 3.89902538 16.11247806 +H 4.79950254 3.68415711 18.27217577 +H 7.16867305 3.74501661 17.47467388 +C 4.35500634 0.99233063 16.14660839 +H 4.64460871 1.99473862 17.14082869 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1511, +label = "OCO[Pt] + C=C=C[Pt] <=> C=C=COCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91128e-14,'m^2/(molecule*s)'), n=-0.0283846, Ea=(25.0213,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01721, dn = +|- 0.00219803, dEa = +|- 0.0138431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01317145 1.67127745 12.61089314 +Pt 2.8568645 1.68023484 12.65148281 +Pt 5.65629058 1.66487091 12.62436025 +Pt 1.40436081 4.1119919 12.59293318 +Pt 4.24249394 4.11754629 12.59357162 +Pt 7.08011465 4.08458091 12.63875206 +Pt 2.81878268 6.58157147 12.59959983 +Pt 5.67684229 6.56858678 12.56991767 +Pt 8.51462496 6.57710174 12.64035214 +Pt 0.03306187 0.01782727 14.89890483 +Pt 2.80902658 0.03429919 14.94469096 +Pt 5.63752151 0.03086835 15.06130565 +Pt 1.38650645 2.50330564 14.93067788 +Pt 4.14971364 2.54024331 14.98419219 +Pt 7.09064472 2.47550278 15.04385416 +Pt 2.79653693 4.97612545 14.88182361 +Pt 5.66785638 4.98637456 14.89386019 +Pt 8.48292557 4.95902028 14.94429517 +O 4.45459966 4.70517256 18.51244497 +O 4.73895078 2.95644826 16.97116107 +C 3.96617521 3.45397485 18.02449682 +H 3.96395551 2.70668652 18.83709967 +H 2.94001203 3.65280677 17.70092487 +H 5.31896524 4.55310166 18.92021354 +C 5.97331393 -0.11243897 18.09547382 +C 6.13335545 0.5876327 16.94841103 +C 6.72456036 1.87739357 16.8532116 +H 5.58192608 -1.12141998 18.1128709 +H 6.26409761 0.32784011 19.0468631 +H 7.13356549 2.40775919 17.71427517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1512, +label = "ON[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.05909e-13,'m^2/(molecule*s)'), n=1.46834, Ea=(40.926,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00804, dn = +|- 0.00103124, dEa = +|- 0.0064947 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01836364 1.65041141 12.62372222 +Pt 2.81228897 1.63872039 12.61712152 +Pt 5.66059953 1.65800777 12.62730823 +Pt 1.40661035 4.07847949 12.61738105 +Pt 4.22760985 4.10074587 12.5898389 +Pt 7.06141026 4.07663211 12.62888994 +Pt 2.83646273 6.55773718 12.61883004 +Pt 5.65274063 6.55578619 12.6165842 +Pt 8.46210199 6.55950899 12.59235859 +Pt -0.06260843 0.00715362 14.99952529 +Pt 2.87707251 -0.02315757 15.05022848 +Pt 5.61665822 0.00277299 14.91317265 +Pt 1.39056213 2.51910103 14.99498386 +Pt 4.19200088 2.49743587 14.9150864 +Pt 6.95805592 2.51227469 15.03198655 +Pt 2.79146275 4.93555956 14.93271939 +Pt 5.60236841 4.93402536 14.90928831 +Pt 8.47532448 4.94739341 14.91304065 +O 7.13976572 3.47841669 17.9096962 +N 7.26625492 2.31983873 17.10747511 +H 6.56515472 1.69697426 17.52072946 +H 7.73445695 4.13007948 17.48637609 +O 2.62123763 0.10560284 17.98944117 +C 0.96434821 1.0970245 16.42071614 +C 2.12012595 0.41041415 16.94769854 +H -0.03687785 1.69684792 17.07518936 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1513, +label = "CCC[Pt] + CC(O)=[Pt] <=> CCC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.70334e-13,'m^2/(molecule*s)'), n=1.1115, Ea=(74.5238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03951, dn = +|- 0.00499261, dEa = +|- 0.0314433 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *3 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00627288 1.60364716 12.62223524 +Pt 2.83363932 1.63180809 12.58326048 +Pt 5.66484152 1.6357759 12.58951536 +Pt 1.4166824 4.08358741 12.56647845 +Pt 4.2675749 4.09324349 12.63483412 +Pt 7.0522997 4.09980772 12.63614837 +Pt 2.84815567 6.543988 12.62934073 +Pt 5.64237194 6.518195 12.68445493 +Pt 8.48912294 6.53875673 12.57797388 +Pt -0.04516029 0.00283312 15.15753824 +Pt 2.83417885 0.01310521 14.90759426 +Pt 5.63840721 -0.00417174 14.89794294 +Pt 1.42417794 2.45597001 14.90657526 +Pt 4.23847858 2.43462703 14.91902884 +Pt 7.09429465 2.4314671 14.90103339 +Pt 2.81524967 4.88242323 14.89957169 +Pt 5.6978418 4.89520319 15.17097688 +Pt 8.52551838 4.899208 14.89112119 +C 6.72036571 5.23574282 18.076223 +C 7.49632206 3.97502423 18.52376832 +C 5.62909925 4.88517956 17.11141849 +H 6.26448992 5.69077079 18.96631604 +H 7.41598419 5.95691337 17.6423458 +H 6.83196326 3.23811267 18.98180956 +H 8.24435398 4.26843844 19.26477728 +H 8.00660403 3.50957848 17.68083868 +H 4.80801588 4.30467028 17.54741426 +H 4.78401307 6.23549685 17.27651432 +O 5.05417732 8.22478007 17.83517805 +C 2.95320416 7.1471468 18.0142171 +C 4.24758657 7.26899106 17.23614577 +H 2.38356538 6.27777353 17.68385195 +H 3.18718041 7.04478478 19.08102502 +H 2.34215315 8.04281454 17.87999825 +H 5.8194241 8.39672978 17.25088823 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1514, +label = "OCO[Pt] + [Pt] <=> OCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14831e-12,'m^2/(molecule*s)'), n=0.899119, Ea=(15.9554,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00584, dn = +|- 0.00075057, dEa = +|- 0.00472707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {6,S} +2 *1 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {6,S} +2 *1 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03045817 1.6695087 12.61309596 +Pt 2.79951347 1.67428129 12.5819719 +Pt 5.63354529 1.67875241 12.61362015 +Pt 1.38290529 4.13500196 12.59292122 +Pt 4.21223162 4.13960075 12.59591477 +Pt 7.03444491 4.09185936 12.65339836 +Pt 2.80293115 6.59206972 12.61734196 +Pt 5.63052685 6.57492464 12.59557101 +Pt 8.46728485 6.5831467 12.59462484 +Pt -0.05528254 0.10348036 15.00429756 +Pt 2.73988409 0.10834703 14.92048482 +Pt 5.55689366 0.09044819 14.92719312 +Pt 1.36721888 2.57166598 14.9012269 +Pt 4.14879552 2.57486738 14.90133747 +Pt 6.99520224 2.62564403 15.00048287 +Pt 2.75782123 5.00773433 14.93856929 +Pt 5.57302664 5.04420925 14.95478497 +Pt 8.4243069 5.02166033 14.92723554 +O 5.64490607 0.3486889 17.4248957 +O 7.32507037 2.01930312 17.07514092 +C 6.25255276 1.60103798 17.85804542 +H 5.4333294 2.32386927 17.83031236 +H 6.61992444 1.45502145 18.88108728 +H 6.24153441 -0.38054098 17.65831251 +H 8.05372213 0.88299668 16.41502018 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1515, +label = "[Pt]=CCC=[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.16634e-11,'m^2/(molecule*s)'), n=0.358777, Ea=(58.6402,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00971, dn = +|- 0.00124457, dEa = +|- 0.00783828 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {12,D} +7 *1 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {6,D} +13 *2 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 *3 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02080678 1.64435524 12.62607736 +Pt 2.85845424 1.6413188 12.64958569 +Pt 5.66842466 1.61806454 12.6429379 +Pt 1.44052779 4.07524766 12.63604122 +Pt 4.22578526 4.06931051 12.65276065 +Pt 7.08497956 4.05981061 12.59370643 +Pt 2.84194147 6.5013169 12.61116175 +Pt 5.68356189 6.54190829 12.55016798 +Pt 8.52529424 6.53443587 12.63451121 +Pt 0.05603734 -0.05052437 14.85715825 +Pt 2.83381651 -0.05117513 14.92532673 +Pt 5.68651634 -0.14793374 14.98712639 +Pt 1.40175516 2.37312863 14.92969509 +Pt 4.29809744 2.35662057 15.10092831 +Pt 7.06517682 2.43834348 15.13326386 +Pt 2.85197387 4.74622317 15.14317848 +Pt 5.68429913 4.91816879 14.85918816 +Pt 8.4705835 4.83443733 14.92032512 +C 5.68337738 1.26217063 17.59613042 +C 5.63351775 2.46655665 16.65397778 +C 6.33957997 0.1515853 16.82403959 +H 6.25716899 1.51537139 18.49793519 +H 4.66501412 1.00004058 17.90699758 +H 5.59760978 3.41207061 17.1996943 +H 7.39698763 -0.01053775 17.0595375 +O 2.69843258 4.07484166 18.01175257 +C 2.5293643 4.82800972 17.10461703 +H 2.07185336 5.94429573 17.30645968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1516, +label = "ON[Pt] + O=C=C=[Pt] <=> ON=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73089e-14,'m^2/(molecule*s)'), n=1.89714, Ea=(160.566,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03264, dn = +|- 0.0041387, dEa = +|- 0.0260654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *3 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02054048 1.64500798 12.67061129 +Pt 2.84757039 1.63995098 12.58199133 +Pt 5.69934983 1.62426459 12.64086157 +Pt 1.45054171 4.07189216 12.56350845 +Pt 4.28538169 4.06182517 12.62737092 +Pt 7.09252256 4.05900194 12.62235068 +Pt 2.84537434 6.53152447 12.61117896 +Pt 5.66983127 6.49486512 12.61472058 +Pt 8.52682825 6.54530503 12.58454916 +Pt 0.06358072 0.0018154 14.93040826 +Pt 2.85005529 0.00290554 14.87787034 +Pt 5.74538843 -0.11998817 15.02665897 +Pt 1.46429811 2.43535255 14.92344868 +Pt 4.21388818 2.38833147 14.9460764 +Pt 7.20625685 2.46432313 15.28062307 +Pt 2.91545523 4.87251998 14.91052897 +Pt 5.7394763 4.99349941 15.02749241 +Pt 8.6157344 4.89465165 14.81781748 +O 7.40541964 4.52659238 17.5270838 +N 6.44115165 3.96667359 16.66081472 +H 5.7026329 2.98793299 17.06550502 +H 6.88937157 4.97242139 18.22663054 +O 5.44652434 -0.10116421 17.99550295 +C 5.48781386 0.50353711 16.96637613 +C 5.44202762 1.83672065 16.42421288 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1517, +label = "[Pt]CCC[Pt] + CN[Pt] <=> [Pt]CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.64941e-08,'m^2/(molecule*s)'), n=0.68866, Ea=(103.593,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02526, dn = +|- 0.00321452, dEa = +|- 0.0202449 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {17,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {18,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {9,S} +18 X u0 p0 c0 {10,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {16,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00850709 1.6312811 12.65034778 +Pt 2.86473841 1.63832239 12.61049165 +Pt 5.67071363 1.64523743 12.63794319 +Pt 1.43156126 4.08964419 12.57241859 +Pt 4.26694819 4.06568292 12.62008141 +Pt 7.0955823 4.05179069 12.63266613 +Pt 2.86681935 6.54454507 12.61436709 +Pt 5.65847203 6.54842636 12.61575393 +Pt 8.50380552 6.52808852 12.56499834 +Pt 0.07893777 -0.03055861 15.03113661 +Pt 2.90098496 -0.0036016 14.90450549 +Pt 5.68326167 -0.02254607 14.86950678 +Pt 1.46975003 2.47435815 14.87593145 +Pt 4.26864569 2.4595699 15.1119614 +Pt 7.09793683 2.48885768 15.08487267 +Pt 2.85798179 4.89172733 14.90079261 +Pt 5.71685962 4.911247 14.89772727 +Pt 8.54688737 4.91896523 14.92023216 +C 5.66187348 1.81852051 17.70721364 +C 6.94375217 2.35123273 17.10163334 +C 4.38339148 2.4938584 17.19619762 +H 5.70532631 1.93928451 18.80403219 +H 5.57315424 0.74130131 17.50552966 +H 7.34722478 3.23349031 17.60934833 +H 7.8232694 1.32665063 17.19358711 +H 4.34386596 3.54410331 17.48515337 +H 3.49408307 1.9793329 17.57135758 +N 0.11801826 0.29008046 17.10358925 +C -0.14807839 -0.79371015 18.06704093 +H -0.14938774 -0.38923016 19.085601 +H -1.11402147 -1.24752002 17.85029451 +H 0.62854793 -1.56047749 17.99607936 +H 1.03418388 0.69659251 17.30743005 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1518, +label = "C=C=C[Pt] + O=C=C[Pt] <=> C=C=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.45456e-13,'m^2/(molecule*s)'), n=1.02882, Ea=(114.034,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01246, dn = +|- 0.00159487, dEa = +|- 0.0100445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {6,D} +2 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 *1 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03410222 1.62842229 12.58973512 +Pt 2.86455974 1.67173111 12.69162459 +Pt 5.65753751 1.65901212 12.61646961 +Pt 1.4257411 4.07062602 12.61449032 +Pt 4.26022351 4.09497355 12.64431061 +Pt 7.06057307 4.09336812 12.6193495 +Pt 2.84312522 6.55108483 12.58811133 +Pt 5.63686752 6.51940173 12.71406179 +Pt 8.4768431 6.5481711 12.55205301 +Pt -0.0083705 0.03249529 15.05808949 +Pt 2.85540842 0.0153796 14.9451565 +Pt 5.63099542 -0.01070638 14.86105416 +Pt 1.47214074 2.49048223 15.11441255 +Pt 4.21789444 2.45438014 15.1315513 +Pt 7.17612532 2.49270247 14.86374799 +Pt 2.80056839 4.96185435 14.8990209 +Pt 5.61443601 5.02046368 15.1610338 +Pt 8.51712517 4.98563644 14.87824068 +C 4.31994674 3.0358293 17.24817594 +C 5.4825039 3.57289392 16.65404079 +C 6.86113084 3.27085739 16.71541474 +H 4.42504686 2.18874821 17.92164193 +H 3.45493231 3.66208479 17.42100995 +H 7.54237307 3.84826125 17.3309405 +O 9.81678709 1.96898943 17.9896971 +C 7.83680903 1.53676302 16.6330577 +C 9.2173627 1.95026064 16.93952864 +H 7.25499971 0.98738818 17.37077687 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1519, +label = "CN=[Pt] + N=C=[Pt] <=> CN=C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.28734e-06,'m^2/(molecule*s)'), n=0.0729627, Ea=(144.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01422, dn = +|- 0.00181961, dEa = +|- 0.0114599 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 N u0 p1 c0 {8,D} {9,S} +8 *3 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02619052 1.64860565 12.64735946 +Pt 2.85845208 1.6499498 12.61409904 +Pt 5.66889204 1.65927326 12.64213218 +Pt 1.44205296 4.08581056 12.57634993 +Pt 4.27127587 4.07927971 12.6413804 +Pt 7.08964569 4.09234405 12.60780402 +Pt 2.84273606 6.5448323 12.58844891 +Pt 5.66226462 6.50808893 12.64690468 +Pt 8.50747085 6.5606183 12.57576991 +Pt 0.03431709 0.01874042 14.94880659 +Pt 2.84628888 -0.00670706 14.91833395 +Pt 5.72481692 0.02568649 14.90947224 +Pt 1.41703499 2.46489641 14.91951414 +Pt 4.15297289 2.39860057 15.03706422 +Pt 7.18137599 2.5008758 15.06942226 +Pt 2.8848805 4.94483901 14.90930662 +Pt 5.75765879 4.96776679 15.06727277 +Pt 8.61687701 4.97343601 14.85969582 +N 6.3337687 3.65735134 16.50939658 +C 7.07203603 4.0839986 17.69025987 +H 8.00139359 4.61737897 17.45212878 +H 6.43616632 4.75235188 18.28476152 +H 7.32790488 3.2000725 18.28779156 +N 4.20059291 2.41921093 18.10088478 +C 4.40867785 2.54248758 16.92208519 +H 4.7128619 2.70868945 18.91880473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1520, +label = "CCO[Pt] + ON[Pt] <=> ON=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.8071e-20,'m^2/(molecule*s)'), n=2.48456, Ea=(-28.6768,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172256, dEa = +|- 0.0108486 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01977999 1.65412034 12.62108614 +Pt 2.81488991 1.6512678 12.58917879 +Pt 5.66349787 1.65972669 12.61872964 +Pt 1.42257565 4.05797269 12.66527203 +Pt 4.23131027 4.10276436 12.59051137 +Pt 7.0691397 4.09044072 12.6077355 +Pt 2.85778686 6.56141633 12.65913629 +Pt 5.64456569 6.56135701 12.58580675 +Pt 8.51474716 6.53972952 12.54948629 +Pt -0.04342127 0.0511042 15.03633569 +Pt 2.88026616 -0.00924072 14.84097214 +Pt 5.62539559 0.02610402 14.92703221 +Pt 1.37153618 2.51165346 15.03095112 +Pt 4.17289286 2.49118812 14.90641741 +Pt 6.9254856 2.56868705 14.98695614 +Pt 2.79779604 4.94962767 14.96072779 +Pt 5.60169454 4.98155825 14.8850624 +Pt 8.47755041 4.96837317 14.91000997 +O 7.10863237 2.4255672 17.14688322 +C 7.20538198 3.57659667 18.00676672 +C 5.84176831 4.15958091 18.34031665 +H 7.69506828 3.22298957 18.92463612 +H 7.8555151 4.34051251 17.55496254 +H 5.36466111 4.57693816 17.4460603 +H 5.17975288 3.39622903 18.75544823 +H 5.95692971 4.96449993 19.07371366 +O 1.66516067 0.78092446 17.44287058 +N 0.68465376 1.28901615 16.52801348 +H -0.27982792 1.82409235 17.03515815 +H 1.1494611 0.2349677 18.06650418 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1521, +label = "C=C=C=[Pt] + O=CC#[Pt] <=> C=C=C[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.68423e-14,'m^2/(molecule*s)'), n=1.55048, Ea=(98.3606,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01496, dn = +|- 0.00191279, dEa = +|- 0.0120467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01225066 1.65107327 12.62749737 +Pt 2.85948072 1.65990399 12.63556849 +Pt 5.66505798 1.63771661 12.61845376 +Pt 1.41671927 4.09384214 12.57359666 +Pt 4.25913381 4.08397259 12.6282654 +Pt 7.06954074 4.08683722 12.63317089 +Pt 2.83909436 6.5478225 12.61307691 +Pt 5.64548298 6.531675 12.65412331 +Pt 8.50674038 6.5555691 12.61482389 +Pt 0.05844148 0.00143479 15.04312565 +Pt 2.82221153 0.01849914 14.93020442 +Pt 5.59796265 -0.06377401 15.00461042 +Pt 1.42566379 2.48256752 14.90929439 +Pt 4.18409831 2.41338424 15.0717208 +Pt 7.06867293 2.53631327 15.04460146 +Pt 2.80984504 4.8764794 14.89298145 +Pt 5.65316739 5.04057916 15.06142898 +Pt 8.50689307 4.91659405 14.89919202 +C 5.53501941 4.87376599 18.19035772 +C 5.5613639 4.3143389 16.97558481 +C 5.54436529 3.01146056 16.42764082 +H 5.55950801 5.94661657 18.32975912 +H 5.47448432 4.24793021 19.07686956 +O 7.05012311 0.67558801 18.57980842 +C 6.72301864 1.02072813 17.48919348 +C 7.05940989 0.78794108 16.09492514 +H 5.81581751 2.01121647 17.31685507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1522, +label = "O=C(O)[Pt] + vacantX <=> O[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14796e-12,'m^2/(molecule*s)'), n=1.34795, Ea=(53.9119,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06019, dn = +|- 0.00753084, dEa = +|- 0.0474291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *4 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01475023 1.64582484 12.64495573 +Pt 2.83564086 1.62675606 12.56969848 +Pt 5.68687015 1.6380317 12.60691571 +Pt 1.44181011 4.08425896 12.58020762 +Pt 4.28094194 4.09642177 12.62192682 +Pt 7.09106986 4.09454364 12.61090011 +Pt 2.8512828 6.538412 12.59744839 +Pt 5.67885594 6.50957341 12.64350301 +Pt 8.51350502 6.54735176 12.58069521 +Pt 0.04799471 -0.00130891 14.93644529 +Pt 2.88447768 0.02003505 14.92119683 +Pt 5.7020509 -0.00777081 14.92066915 +Pt 1.48026456 2.45313388 14.92134419 +Pt 4.24788583 2.43046218 14.88352744 +Pt 7.15326739 2.4277248 14.98368502 +Pt 2.85292957 4.90774859 14.92146103 +Pt 5.69486539 4.92542549 15.06311384 +Pt 8.5690327 4.92359137 14.87670098 +O 6.87402229 3.0190188 17.02631378 +O 5.55687237 4.89857504 18.04884648 +C 5.83915181 4.56591306 16.96616547 +H 6.31822017 2.36774812 17.49254929 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1523, +label = "C=CC=[Pt] + CN[Pt] <=> CN=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.33111e-14,'m^2/(molecule*s)'), n=1.71212, Ea=(120.725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01405, dn = +|- 0.00179743, dEa = +|- 0.0113202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 N u0 p1 c0 {11,S} {15,D} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02562148 1.6017152 12.65012401 +Pt 2.82907838 1.61212615 12.58397253 +Pt 5.68159813 1.60172044 12.64613397 +Pt 1.39657391 4.051138 12.5680325 +Pt 4.26429664 4.05077451 12.56801434 +Pt 7.07641454 4.05137259 12.60739795 +Pt 2.82956978 6.51036246 12.59416321 +Pt 5.63685283 6.5482527 12.65281928 +Pt 8.51642828 6.54939125 12.65205178 +Pt -0.00228858 -0.12843683 15.04572416 +Pt 2.8282956 -0.05136218 14.9624974 +Pt 5.65939575 -0.12950426 15.04428936 +Pt 1.41207806 2.36105634 14.90324671 +Pt 4.24967891 2.36290255 14.90459289 +Pt 7.08475909 2.59337169 15.03350025 +Pt 2.83019518 4.72994149 14.83231545 +Pt 5.64953774 4.87963799 14.91894043 +Pt 8.50086251 4.88323673 14.91450386 +C 8.02850422 2.95803128 17.96654148 +C 7.77695077 3.50120387 19.17942101 +C 6.98797819 2.46066376 17.08546683 +H 9.06277866 2.82608951 17.65470999 +H 8.57835428 3.80236309 19.84334268 +H 6.76083332 3.64925792 19.53013181 +H 5.98014661 2.65197099 17.46660252 +N 7.07396814 -0.08246523 16.54236926 +C 7.07890292 -1.0022453 17.68422232 +H 6.20868909 -0.78885835 18.31473996 +H 7.03569628 -2.0495115 17.36282995 +H 7.99647625 -0.84694024 18.26207632 +H 7.07668925 1.19055752 16.94642116 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1524, +label = "C[Pt] + O[Pt] <=> C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54509e-20,'m^2/(molecule*s)'), n=2.6604, Ea=(79.1174,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01724, dn = +|- 0.00220203, dEa = +|- 0.0138683 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00864865 1.64953765 12.65154871 +Pt 2.8158841 1.63722698 12.62071566 +Pt 5.68888283 1.63664428 12.63788996 +Pt 1.4223015 4.07286547 12.60138696 +Pt 4.25340275 4.07438704 12.59037306 +Pt 7.08142481 4.06942085 12.61174661 +Pt 2.83467081 6.5332866 12.58074585 +Pt 5.66684721 6.53313003 12.58128938 +Pt 8.49959373 6.54108297 12.57265619 +Pt 0.00771727 -0.05716249 14.89610641 +Pt 2.85203681 -0.05492254 14.91592817 +Pt 5.65881323 -0.05968 14.92464438 +Pt 1.47747261 2.4084531 14.96315136 +Pt 4.26505944 2.42042391 14.91898914 +Pt 7.03472074 2.39276726 15.09005525 +Pt 2.85245373 4.88884847 14.90834205 +Pt 5.66454438 4.88986149 14.91003504 +Pt 8.49591851 4.898991 14.87848824 +C 7.06789514 2.47191648 17.0879098 +H 6.72115689 1.57372751 17.6036773 +H 6.683672 3.39052231 17.53683196 +H 8.49496796 2.47622054 17.16684701 +O 1.17959856 2.40968336 17.11811179 +H 1.53525876 3.24034675 17.48020299 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1525, +label = "OC=[Pt] + OC=[Pt] <=> OC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15953e-17,'m^2/(molecule*s)'), n=2.3004, Ea=(92.1503,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03684, dn = +|- 0.00466146, dEa = +|- 0.0293578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02808629 1.6417823 12.57583068 +Pt 2.80418387 1.63419792 12.57398679 +Pt 5.63701437 1.63525805 12.58407576 +Pt 1.36491693 4.09177959 12.60867081 +Pt 4.25795964 4.09995301 12.63338121 +Pt 7.05766962 4.1105769 12.6782839 +Pt 2.80218924 6.54453583 12.58197822 +Pt 5.63646952 6.52138401 12.62996269 +Pt 8.46063031 6.51273341 12.64546336 +Pt -0.07414918 0.03307511 14.90566908 +Pt 2.75899575 0.02422692 14.92186764 +Pt 5.61108417 0.03101719 14.91860083 +Pt 1.36135435 2.432046 14.91116254 +Pt 4.16235861 2.41623754 14.91540309 +Pt 7.01529271 2.44846955 14.90519369 +Pt 2.74924371 4.90659082 14.86126918 +Pt 5.51958019 4.88757512 15.13211924 +Pt 8.45133048 4.92445021 15.1441497 +O 4.44942687 5.6576966 17.78361234 +C 5.22752542 4.77535439 17.1078876 +H 5.0700425 3.78780448 17.55482067 +H 4.49087842 6.53073803 17.33849885 +O 7.68619876 5.01910062 17.93135818 +C 8.61024946 4.9340755 17.07069539 +H 9.61075388 4.88797549 17.51976083 +H 6.63054596 5.00423603 17.41865724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1526, +label = "O=CC#[Pt] + vacantX <=> [Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54594e-14,'m^2/(molecule*s)'), n=1.8471, Ea=(78.7008,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05654, dn = +|- 0.00708626, dEa = +|- 0.0446291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *1 C u0 p0 c0 {3,S} {6,T} +5 *3 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {4,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *4 X u0 p0 c0 {2,D} +5 *3 H u0 p0 c0 {6,S} +6 *5 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00057782 1.6457145 12.59906755 +Pt 2.83123605 1.64556401 12.59875794 +Pt 5.66382828 1.66028115 12.59451648 +Pt 1.41623791 4.10425997 12.59537399 +Pt 4.24734537 4.12645648 12.61504987 +Pt 7.07854496 4.12686665 12.61658198 +Pt 2.8113125 6.57683745 12.63015372 +Pt 5.66251335 6.51969297 12.62963989 +Pt 8.51488144 6.57639013 12.62965902 +Pt 0.02933062 0.01621041 14.93811436 +Pt 2.81045243 0.01487415 14.93650863 +Pt 5.66988117 0.09843 15.07463962 +Pt 1.42107688 2.49592343 14.9210915 +Pt 4.14393002 2.48802001 14.90864581 +Pt 7.19417381 2.49119803 14.91462314 +Pt 2.79871605 4.98627558 14.93241478 +Pt 5.6651304 4.96830969 15.16023618 +Pt 8.53700435 4.98748441 14.93262906 +O 5.53185971 2.33423282 18.43303949 +C 5.60857963 2.34440571 17.24998632 +C 5.67530049 3.13854537 16.06983003 +H 5.6594325 0.98264288 16.59569253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1527, +label = "CCC=[Pt] + CC=[Pt] <=> CC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08064e-19,'m^2/(molecule*s)'), n=2.45783, Ea=(116.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0136, dn = +|- 0.00174041, dEa = +|- 0.0109611 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {10,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03687383 1.66668835 12.65384776 +Pt 2.80312814 1.59449456 12.63270231 +Pt 5.67726021 1.66281564 12.62124147 +Pt 1.43365205 4.08329453 12.56408169 +Pt 4.25245201 4.10834132 12.59597665 +Pt 7.07114205 4.09878528 12.61425848 +Pt 2.82805373 6.55507655 12.58846059 +Pt 5.66407314 6.54222189 12.66806338 +Pt 8.48037818 6.58052892 12.60504908 +Pt -0.01675791 0.04567364 14.925712 +Pt 2.82702092 0.01946309 15.20264533 +Pt 5.69244778 0.05589264 14.92111707 +Pt 1.41636932 2.49747544 14.93361018 +Pt 4.19570342 2.45797373 14.86234785 +Pt 7.09491156 2.54966321 15.16324458 +Pt 2.84387163 4.94628907 14.91973013 +Pt 5.65577869 4.91640277 15.02277157 +Pt 8.58340844 4.96567111 14.81548875 +C 7.21319389 4.50079311 17.59897501 +C 6.9533772 4.30838456 19.08020589 +C 6.31569531 3.80445263 16.65776688 +H 8.2747503 4.47889668 17.33276262 +H 7.07384928 5.78058845 17.36550984 +H 7.17297851 3.27105205 19.35525329 +H 5.90818284 4.50708842 19.33066513 +H 7.59218742 4.95617603 19.68423672 +H 5.46528974 3.34400183 17.16799602 +C 1.83398725 0.31581584 18.08507166 +C 2.91419448 -0.21657617 17.17773289 +H 1.83147803 1.41107688 18.01812597 +H 0.83822373 -0.02321769 17.7895485 +H 2.02227672 0.04097389 19.12902376 +H 3.93002887 -0.10437652 17.56955866 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1528, +label = "[Pt]=CCC=[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.30001e-06,'m^2/(molecule*s)'), n=-0.213083, Ea=(174.876,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04544, dn = +|- 0.00572493, dEa = +|- 0.0360554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {12,D} +7 *1 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {6,D} +13 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01355801 1.64738562 12.55117688 +Pt 2.8608177 1.67359865 12.6167526 +Pt 5.6307479 1.62637165 12.61262653 +Pt 1.36840506 4.10797979 12.62636292 +Pt 4.25341291 4.1093053 12.63920214 +Pt 7.06225373 4.06785693 12.67369501 +Pt 2.81402997 6.55334402 12.58124179 +Pt 5.69837588 6.50966618 12.60528168 +Pt 8.51471725 6.52257674 12.68420915 +Pt 0.04457746 0.01467971 14.81877359 +Pt 2.85343198 0.09583356 14.89759453 +Pt 5.63951423 -0.01075469 15.06203992 +Pt 1.42702605 2.45690334 14.91934783 +Pt 4.23207573 2.53767959 15.10456777 +Pt 7.07152407 2.3195778 14.89060105 +Pt 2.71721266 4.94194729 14.86909244 +Pt 5.58153275 5.04820559 15.14003188 +Pt 8.41493372 4.78944986 15.15687252 +C 6.18205654 3.79262303 17.37902914 +C 4.90100802 3.75804814 16.65194746 +C 7.02909539 4.78848029 16.6857633 +H 6.13667217 3.86343165 18.47096827 +H 6.66714681 2.4432195 17.09559443 +H 4.03264221 3.99268153 17.27092798 +H 7.34090719 5.60155278 17.34660934 +C 6.61577563 1.18942314 16.70286568 +H 5.67617906 1.05907385 17.25123064 +H 7.45358966 0.6794806 17.17689664 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1529, +label = "[Pt]=CCC#[Pt] + O=C=C[Pt] <=> [Pt]#CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49972e-07,'m^2/(molecule*s)'), n=0.631564, Ea=(247.844,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0376, dn = +|- 0.00475538, dEa = +|- 0.0299493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} +13 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04244348 1.67708227 12.63212548 +Pt 2.79458581 1.61106059 12.5831634 +Pt 5.6971318 1.63860819 12.61387587 +Pt 1.45324059 4.09987765 12.5987469 +Pt 4.27664195 4.12573975 12.63303552 +Pt 7.06110804 4.0890083 12.65817093 +Pt 2.84595442 6.51238193 12.62184508 +Pt 5.66528123 6.5361218 12.66188596 +Pt 8.48257093 6.56065061 12.59711029 +Pt -0.03380309 0.09146023 14.90147879 +Pt 2.89023499 0.03919669 15.06642105 +Pt 5.71376525 -0.01658963 14.9033972 +Pt 1.37958691 2.4573692 14.91473407 +Pt 4.22305797 2.39426148 14.79286365 +Pt 7.05120238 2.47457958 15.33895597 +Pt 2.77981916 4.91574119 15.22161561 +Pt 5.65186771 5.02675393 15.20886229 +Pt 8.55703632 4.91481618 14.83610221 +C 4.81856136 3.38339659 17.41266485 +C 6.26449743 3.47213762 16.84240714 +C 4.15790635 3.82323172 16.14676613 +H 4.56492402 2.36397689 17.71632216 +H 4.66849315 4.0573924 18.2620361 +H 6.77517425 4.57662066 17.40642961 +O 8.01035165 7.33389057 17.8547767 +C 6.2872928 5.79849979 17.05263582 +C 7.29056413 6.85392325 17.01098013 +H 5.45184472 6.02244688 17.71913044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1530, +label = "CCC[Pt] + C=C(C)[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46668e-14,'m^2/(molecule*s)'), n=1.51268, Ea=(124.635,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01252, dn = +|- 0.00160354, dEa = +|- 0.010099 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 9.487e-05 1.59858173 12.64019109 +Pt 2.8260168 1.63736298 12.57641347 +Pt 5.65769242 1.63916605 12.5795804 +Pt 1.41238072 4.08697535 12.5708617 +Pt 4.25865935 4.10174961 12.61971917 +Pt 7.05260951 4.11084429 12.61740419 +Pt 2.86278349 6.56217022 12.66303125 +Pt 5.63509911 6.53310849 12.68374794 +Pt 8.49525521 6.54155338 12.56869009 +Pt -0.0425981 0.02477915 15.25456309 +Pt 2.85848024 0.00333649 14.87416261 +Pt 5.61777689 0.0154552 14.90101591 +Pt 1.41956839 2.49857224 14.89828569 +Pt 4.23070807 2.45229267 14.90321288 +Pt 7.05371441 2.47810771 14.87788063 +Pt 2.80541873 4.8895553 14.89395584 +Pt 5.68002231 4.88363087 15.12787639 +Pt 8.50953543 4.91727315 14.89688836 +C 6.82848792 4.90719897 18.00392296 +C 6.53009414 5.00256714 19.50786975 +C 5.56816834 4.85958864 17.15975383 +H 7.47618106 5.73128981 17.68937045 +H 7.39323568 3.9876783 17.7963189 +H 6.00968039 5.93364098 19.74978154 +H 7.45621844 4.97738403 20.08701283 +H 5.90249462 4.17093911 19.8411417 +H 4.8719338 4.08224382 17.49628791 +H 4.94678567 5.85382795 17.34502077 +C -1.34181197 -0.51977952 18.09227189 +C 0.77069965 0.81040136 17.24444742 +C -0.16108576 -0.24120679 17.22707139 +H -1.03732908 -0.60733647 19.13971907 +H -1.87377993 -1.41835853 17.77816679 +H -2.03644324 0.32714689 17.99620612 +H 0.44377448 1.80211591 17.55502312 +H 1.83770198 0.62352972 17.31949169 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1531, +label = "O=C=C[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59568e-09,'m^2/(molecule*s)'), n=1.44174, Ea=(142.276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01783, dn = +|- 0.00227727, dEa = +|- 0.0143422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01480995 1.62757052 12.67206292 +Pt 2.83373859 1.64028313 12.58397361 +Pt 5.68131069 1.65198227 12.63000553 +Pt 1.41798192 4.08843493 12.57848182 +Pt 4.25013699 4.09252926 12.59237582 +Pt 7.08277688 4.07014602 12.61627894 +Pt 2.84596264 6.55073077 12.62267535 +Pt 5.6514671 6.5555878 12.61889315 +Pt 8.49541488 6.5469096 12.57047946 +Pt 0.02598735 -0.0229167 15.05808221 +Pt 2.85739928 0.01422362 14.91733992 +Pt 5.64584208 -0.00133887 14.89956529 +Pt 1.4426682 2.47295192 14.90564324 +Pt 4.23299773 2.4637037 14.91814897 +Pt 7.06951104 2.49502403 15.08218228 +Pt 2.82675692 4.89750282 14.91201127 +Pt 5.67104056 4.91783793 14.90457668 +Pt 8.51223811 4.93877308 14.89415703 +O 8.38731761 4.21778366 18.29933657 +C 7.06411842 2.36823541 17.23059503 +C 7.73650007 3.40784362 17.78437565 +H 6.04241138 2.27870378 17.60332683 +N -0.03188607 -0.01129804 17.127039 +H 0.92555259 -0.06650444 17.47682179 +H -0.50464425 -0.85890961 17.44205489 +H -0.80138235 1.35514291 17.37765624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1532, +label = "NC=[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47187e-19,'m^2/(molecule*s)'), n=2.87446, Ea=(133.804,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02921, dn = +|- 0.0037092, dEa = +|- 0.0233604 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02562023 1.6298503 12.64441521 +Pt 2.82978223 1.62516179 12.58572782 +Pt 5.68237252 1.61004784 12.66971995 +Pt 1.41774492 4.06863726 12.58348383 +Pt 4.2507474 4.06796796 12.58004032 +Pt 7.06914874 4.04951569 12.60601922 +Pt 2.81810766 6.53249809 12.63102959 +Pt 5.66092169 6.5249424 12.57543886 +Pt 8.51824525 6.55150692 12.61111221 +Pt 0.01974812 -0.04063314 14.91910509 +Pt 2.8047209 -0.02824985 14.90989894 +Pt 5.64840626 -0.09213421 15.11579344 +Pt 1.43709938 2.41341071 14.92418606 +Pt 4.24411242 2.40844551 14.91108223 +Pt 7.09364829 2.43627452 15.13780325 +Pt 2.85510553 4.8353939 14.90415507 +Pt 5.65165297 4.89228309 14.9097883 +Pt 8.48708114 4.87430605 14.85514855 +N 6.54900233 1.90178187 17.94294624 +C 7.10253858 2.68054508 17.08797103 +H 6.62280467 2.10608724 18.93635633 +H 6.05490668 0.77645704 17.48376665 +H 7.61668574 3.57389874 17.45498131 +N 4.56932402 -0.85827155 17.82034037 +C 5.70659219 -0.47802439 17.16638053 +H 4.50775347 -1.76114731 18.27209909 +H 3.68595048 -0.43322244 17.56627373 +H 6.53948061 -1.12518845 17.4550199 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1533, +label = "OC[Pt] + O=C(O)[Pt] <=> C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.66834e-18,'m^2/(molecule*s)'), n=2.08316, Ea=(145.572,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01045, dn = +|- 0.00133992, dEa = +|- 0.0084388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00551255 1.61266358 12.60189688 +Pt 2.82451268 1.6237438 12.59014575 +Pt 5.65512389 1.62314753 12.59872117 +Pt 1.40502291 4.07679685 12.58259651 +Pt 4.25645413 4.08507917 12.63349563 +Pt 7.05415529 4.08600051 12.63049521 +Pt 2.8335072 6.53494794 12.61230626 +Pt 5.65226338 6.51794632 12.65671115 +Pt 8.48501277 6.52946811 12.59788559 +Pt -0.02774006 -0.01667585 15.03027547 +Pt 2.8256134 -0.00649764 14.95011368 +Pt 5.64071494 -0.01917779 14.93471842 +Pt 1.39879175 2.4273243 14.91335045 +Pt 4.22065732 2.41795018 14.92426647 +Pt 7.06844993 2.41881094 14.91390994 +Pt 2.79479368 4.87936651 14.9029309 +Pt 5.63908983 4.87491758 15.11237581 +Pt 8.48848905 4.88603372 14.91823915 +O 5.6451088 6.36762705 17.68395304 +C 5.64442025 4.92088721 17.14097196 +H 4.76551161 4.47622675 17.59459148 +H 6.56811398 4.52432215 17.55897008 +H 6.26770908 6.87564596 17.07105617 +O 11.83653561 6.35440518 17.92827252 +O 12.93922153 8.39582513 17.93003844 +C 12.80430511 7.24183329 17.63247877 +H 10.98172457 6.81953947 17.87900877 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1534, +label = "O[Pt] + [Pt]C#N <=> OC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56609e-12,'m^2/(molecule*s)'), n=1.01267, Ea=(88.8758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01254, dn = +|- 0.00160607, dEa = +|- 0.010115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,T} +5 *2 C u0 p0 c0 {4,T} {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 *2 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01818536 1.64321366 12.57280415 +Pt 2.85684099 1.65788763 12.62398345 +Pt 5.66037007 1.65690964 12.60945932 +Pt 1.41850338 4.10088883 12.58143302 +Pt 4.25271776 4.09407368 12.61659399 +Pt 7.08031634 4.11122339 12.60803997 +Pt 2.84201908 6.558978 12.58320448 +Pt 5.68078175 6.52864498 12.64250274 +Pt 8.50323073 6.5585485 12.60070016 +Pt 0.00791451 0.06150758 14.92239852 +Pt 2.85799903 0.06887483 14.94154633 +Pt 5.68415533 0.03465573 14.91856812 +Pt 1.41934273 2.49652341 14.91886674 +Pt 4.25514698 2.49130935 15.02604209 +Pt 7.12821494 2.47380848 14.88040046 +Pt 2.81436012 4.96611518 14.88452592 +Pt 5.69488406 4.99800104 14.97975939 +Pt 8.52199232 4.94879944 14.92063061 +O 5.26369659 4.42669569 16.99808534 +H 6.06968022 4.30364656 17.53549764 +N 4.39248322 2.2432143 18.03021648 +C 4.54297809 2.79833723 16.98063954 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1535, +label = "[Pt]=CCC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.03691e-11,'m^2/(molecule*s)'), n=0.81018, Ea=(128.437,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05132, dn = +|- 0.00644839, dEa = +|- 0.0406118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,D} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *4 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {12,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00799419 1.6343622 12.65182097 +Pt 2.82708929 1.63775317 12.60778671 +Pt 5.68714546 1.62527876 12.64424278 +Pt 1.41477727 4.05479753 12.61087653 +Pt 4.26109518 4.07774953 12.56577848 +Pt 7.09050884 4.08810858 12.58541753 +Pt 2.84007271 6.54196876 12.63994941 +Pt 5.64933969 6.56579565 12.62588707 +Pt 8.50676505 6.58076209 12.66775037 +Pt -0.0307382 -0.14638391 15.09126969 +Pt 2.8996273 -0.02577915 14.99506197 +Pt 5.7013702 -0.04423837 15.15551992 +Pt 1.44110797 2.46161946 15.04255754 +Pt 4.26779171 2.43737213 14.90579929 +Pt 7.04700909 2.5330249 14.98923586 +Pt 2.83593834 4.805006 14.86653574 +Pt 5.67876869 4.8920379 14.87411161 +Pt 8.52859771 4.91346704 14.91045142 +C 7.35136115 1.16953734 17.48925744 +C 7.12301057 2.43136185 16.92530644 +C 7.10148747 -0.05338403 16.6800219 +H 7.30017153 1.0637838 18.57608711 +H 8.73219796 1.24740545 17.12998314 +H 7.1269187 3.32430172 17.54808438 +H 7.08573395 -0.96569767 17.27465569 +O 1.90939621 -0.57135034 18.1641013 +C 2.14217121 0.43310533 17.50406673 +C 1.34594552 0.86764878 16.29711481 +H 2.88973064 1.18952978 17.81118102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1536, +label = "O=C(O)O[Pt] + ON[Pt] <=> ON=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.24581e-19,'m^2/(molecule*s)'), n=2.50505, Ea=(15.5502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01496, dn = +|- 0.00191347, dEa = +|- 0.012051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01772789 1.59529964 12.61017514 +Pt 2.81757464 1.59552444 12.60129366 +Pt 5.65198748 1.6064233 12.61020606 +Pt 1.40761578 4.09305682 12.54664386 +Pt 4.23165747 4.05598339 12.58600745 +Pt 7.07001602 4.05243856 12.57812727 +Pt 2.84284436 6.54192817 12.67304602 +Pt 5.64947772 6.50902066 12.61587919 +Pt 8.45172702 6.54441221 12.65223061 +Pt -0.02997527 -0.11751552 15.0766148 +Pt 2.76455477 -0.05997328 15.09110944 +Pt 5.61450567 -0.07119648 14.96837174 +Pt 1.38510524 2.47036012 14.84646107 +Pt 4.19508492 2.35562689 14.92650959 +Pt 7.05379556 2.34817381 14.93495584 +Pt 2.77829645 4.83210827 14.92656651 +Pt 5.62139896 4.72209359 14.87463382 +Pt 8.47879241 4.85016121 14.88677267 +O 7.41532652 5.29550994 18.76027909 +O 5.77793229 4.85161171 17.32501136 +O 7.34560869 3.26476856 17.72812994 +C 6.87129646 4.38011339 17.91075984 +H 8.21632553 4.8964988 19.1365061 +O 1.27544283 0.83290846 17.589638 +N 1.33359484 -0.14290977 16.61776318 +H 1.46253654 -1.36230777 17.19962773 +H 1.01559098 1.68413655 17.15922357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1537, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.3376e-12,'m^2/(molecule*s)'), n=0.474019, Ea=(143.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03557, dn = +|- 0.00450338, dEa = +|- 0.0283622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00703845 1.61869702 12.58939124 +Pt 2.84301619 1.62138214 12.59621256 +Pt 5.67078684 1.61127373 12.62972033 +Pt 1.42331415 4.07906095 12.5918233 +Pt 4.2596928 4.08468694 12.60943159 +Pt 7.07876396 4.08382944 12.61160107 +Pt 2.81732857 6.54249877 12.64943191 +Pt 5.6692284 6.49699575 12.62388871 +Pt 8.52046521 6.54311191 12.63646776 +Pt 0.03182587 -0.0217759 14.93196856 +Pt 2.82587856 -0.01914584 14.92752834 +Pt 5.68638813 -0.04529716 15.1919275 +Pt 1.4298602 2.43402644 14.91361108 +Pt 4.20194155 2.42109883 14.93929958 +Pt 7.15583761 2.43126645 14.93408515 +Pt 2.83055315 4.89541098 14.92217478 +Pt 5.68956582 4.91759802 15.13326221 +Pt 8.53316276 4.90285688 14.91633053 +N 5.65188898 2.73785487 17.42269907 +C 5.61029486 3.16920695 16.18529243 +H 6.28865656 3.16976778 18.08956318 +H 5.64937156 1.46215225 17.3928978 +O 4.61743824 -0.50001698 17.91460721 +C 5.66614707 0.04849834 17.24009356 +H 6.58411787 -0.30365292 17.72377995 +H 3.78476139 -0.25312496 17.46454232 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1538, +label = "CCC=[Pt] + OC=[Pt] <=> OC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.85786e-17,'m^2/(molecule*s)'), n=1.52449, Ea=(147.619,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01473, dn = +|- 0.00188346, dEa = +|- 0.011862 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01110911 1.61704131 12.67690913 +Pt 2.84304259 1.63651344 12.57323327 +Pt 5.69064358 1.64208387 12.63328218 +Pt 1.41989105 4.08900297 12.57510761 +Pt 4.2618866 4.09137647 12.58774743 +Pt 7.09641563 4.06083124 12.62715465 +Pt 2.85478672 6.55254606 12.63262645 +Pt 5.65131067 6.56232701 12.62735035 +Pt 8.50374252 6.54357969 12.57705722 +Pt 0.05415711 -0.01347868 15.14100673 +Pt 2.88189882 0.01877633 14.91748295 +Pt 5.66444819 0.00566479 14.93080986 +Pt 1.45888557 2.46934881 14.87998059 +Pt 4.24247307 2.46226966 14.90800038 +Pt 7.07168533 2.52345189 15.095732 +Pt 2.84071834 4.89542917 14.89722022 +Pt 5.68399219 4.92738331 14.89511747 +Pt 8.53270727 4.95074185 14.91754747 +C 8.19707202 2.35346882 17.8488932 +C 8.06779881 2.42730248 19.35851715 +C 7.07146077 2.65112853 17.02925317 +H 9.1666909 2.67368833 17.44994301 +H 8.38104577 1.12364254 17.48457646 +H 7.14334157 1.9575993 19.70004162 +H 8.06330329 3.47063936 19.68822605 +H 8.90974675 1.9298826 19.84498286 +H 6.10867878 2.81336368 17.5168358 +O -0.88555188 -0.90641526 17.78791699 +C 0.08891144 -0.22062429 17.13836374 +H 1.04415996 -0.40993815 17.6385474 +H -1.70531132 -0.87486587 17.24808825 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1539, +label = "O=CC#[Pt] + ON=[Pt] <=> ON[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.09966e-16,'m^2/(molecule*s)'), n=2.53164, Ea=(117.374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01454, dn = +|- 0.00185984, dEa = +|- 0.0117132 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00086643 1.63583285 12.6045878 +Pt 2.85046129 1.63881029 12.60627909 +Pt 5.66980817 1.62673903 12.6329466 +Pt 1.4243916 4.08582479 12.58477361 +Pt 4.25842488 4.09375813 12.60409224 +Pt 7.07885887 4.09150832 12.60280375 +Pt 2.80481544 6.5600419 12.6608008 +Pt 5.66421983 6.51385589 12.60338192 +Pt 8.51796262 6.55240147 12.63010003 +Pt 0.05135616 -0.00946928 14.91805414 +Pt 2.82056596 -0.01172268 14.90533668 +Pt 5.67811146 -0.0022913 15.13678592 +Pt 1.43731028 2.44950134 14.91542954 +Pt 4.1915113 2.43214356 14.97718839 +Pt 7.18443036 2.43357836 14.96679071 +Pt 2.83232221 4.89610458 14.91166301 +Pt 5.68600484 4.9573212 15.06911217 +Pt 8.53771317 4.90631749 14.90053935 +O 5.70089636 3.26673381 18.55448494 +C 5.71750105 2.77439861 17.45912446 +C 5.69249065 3.20823788 16.07946863 +H 5.79426382 1.48239841 17.38300963 +O 4.63154401 -0.33351986 17.72703927 +N 5.75902635 0.16831619 17.09616463 +H 4.85218404 -0.32294262 18.67972297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1540, +label = "CN[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80693e-13,'m^2/(molecule*s)'), n=1.64596, Ea=(70.6166,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01946, dn = +|- 0.00248286, dEa = +|- 0.015637 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02853914 1.62784726 12.62356234 +Pt 2.85484669 1.6333711 12.63759221 +Pt 5.65503437 1.64455047 12.67961736 +Pt 1.40871428 4.06847502 12.5876491 +Pt 4.23698812 4.06460049 12.60935812 +Pt 7.07128422 4.05872498 12.61098957 +Pt 2.82301779 6.52834119 12.58104469 +Pt 5.65815364 6.53341048 12.56704628 +Pt 8.48927465 6.52505837 12.58066913 +Pt 0.00139816 -0.07209884 14.91419107 +Pt 2.80723592 -0.070025 14.91335075 +Pt 5.64856928 -0.06908824 14.90563812 +Pt 1.39861188 2.40159978 14.90271047 +Pt 4.19421481 2.39768325 15.06775366 +Pt 7.11228555 2.37851739 15.07120403 +Pt 2.80841812 4.87664506 14.90682966 +Pt 5.65501959 4.88281299 14.87767785 +Pt 8.48858866 4.87438709 14.90365958 +N 4.43111183 2.60048085 17.12818541 +C 3.71532252 1.70620335 18.05636565 +H 4.00574844 1.95455287 19.08269361 +H 2.63192774 1.825104 17.96627837 +H 3.9850908 0.67201612 17.84307484 +H 4.21034919 3.57086071 17.36507837 +O 8.54293309 3.1495327 18.80515078 +C 7.08660482 2.3360932 17.11326509 +C 7.8304715 3.38485921 17.83189503 +H 7.29755116 1.34223848 17.52209198 +H 5.76040026 2.51801724 17.2348898 +H 7.69806736 4.42945699 17.46944621 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1541, +label = "C=[Pt] + N=[Pt] <=> N#[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.33667e-07,'m^2/(molecule*s)'), n=0.664332, Ea=(174.364,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02786, dn = +|- 0.00353987, dEa = +|- 0.022294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 N u0 p1 c0 {6,S} {7,D} +6 *4 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03527561 1.66859955 12.63808352 +Pt 2.81932026 1.62523818 12.61245109 +Pt 5.67645499 1.66951043 12.63842527 +Pt 1.39519903 4.1051173 12.616435 +Pt 4.24442973 4.10503258 12.61571685 +Pt 7.06682155 4.09145441 12.61159903 +Pt 2.82116319 6.5545315 12.59101688 +Pt 5.65464111 6.57288994 12.60340215 +Pt 8.48178625 6.57278871 12.60245236 +Pt -0.04903144 0.05942494 14.91740812 +Pt 2.80999708 0.05497539 15.10132174 +Pt 5.66855979 0.05812523 14.91598859 +Pt 1.42248951 2.448315 14.92495168 +Pt 4.19630275 2.44851326 14.92270894 +Pt 7.05407435 2.50701185 15.21039621 +Pt 2.81065953 4.93105072 14.91145645 +Pt 5.55775553 4.92373556 14.92021435 +Pt 8.55514841 4.91982642 14.92015397 +C 7.039973 3.12174884 17.08363603 +H 6.10373745 3.0173257 17.63196452 +H 7.96439149 3.00239062 17.64866532 +N 7.05765584 5.53000579 16.12722933 +H 7.05057828 4.6772173 16.93985534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1542, +label = "OCO[Pt] + [Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17084e-12,'m^2/(molecule*s)'), n=0.885193, Ea=(16.0446,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00735, dn = +|- 0.000943989, dEa = +|- 0.00594522 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {6,S} {8,vdW} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,vdW} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01918347 1.66444335 12.61335382 +Pt 2.81099941 1.66970819 12.58212853 +Pt 5.64458657 1.67333815 12.61414 +Pt 1.39327801 4.13010651 12.59144336 +Pt 4.22405484 4.13324083 12.59381784 +Pt 7.04692096 4.08432928 12.65632108 +Pt 2.8155133 6.58801107 12.61628003 +Pt 5.64363812 6.56744988 12.59488865 +Pt 8.4800329 6.57763965 12.59489001 +Pt -0.02834922 0.09424112 14.99905934 +Pt 2.76506624 0.09833769 14.91739796 +Pt 5.58329132 0.08293895 14.92766711 +Pt 1.3902349 2.5631701 14.89944407 +Pt 4.17444037 2.56458116 14.90378506 +Pt 7.01712688 2.61723109 15.00993723 +Pt 2.78310704 4.99637289 14.93138546 +Pt 5.59674505 5.03335431 14.95537247 +Pt 8.44826941 5.0123068 14.92814666 +O 5.70168337 0.29306974 17.413475 +O 7.35470388 1.99581384 17.08204824 +C 6.29572068 1.54578416 17.86478183 +H 5.46661774 2.25818437 17.86123852 +H 6.67424805 1.38610553 18.88231598 +H 6.32314729 -0.4277439 17.60442866 +H 8.10636359 0.86742315 16.41492813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1543, +label = "O=C=C[Pt] + C#[Pt] <=> O=C=C=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.39446e-07,'m^2/(molecule*s)'), n=0.299361, Ea=(117.566,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02344, dn = +|- 0.00298452, dEa = +|- 0.0187964 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05075287 1.67122066 12.61027569 +Pt 2.75519212 1.65984565 12.61365149 +Pt 5.63542756 1.67307383 12.60457425 +Pt 1.31606872 4.11780492 12.61552337 +Pt 4.20206672 4.10406028 12.58570873 +Pt 7.03956947 4.13064238 12.69848581 +Pt 2.76993854 6.55445372 12.55567801 +Pt 5.60721119 6.55045274 12.59975939 +Pt 8.41481249 6.54015521 12.63723838 +Pt -0.1565251 0.02650439 14.87152567 +Pt 2.68868134 0.12325828 14.99048189 +Pt 5.55949832 0.04251858 14.87010467 +Pt 1.4218033 2.47888698 14.99225745 +Pt 4.14106954 2.4659425 14.88641271 +Pt 6.87454476 2.4059361 15.00997466 +Pt 2.69502224 4.96009851 14.85006825 +Pt 5.41001652 4.89447669 15.00260111 +Pt 8.31348487 5.09105235 15.35466979 +O 9.67680842 2.82164762 18.19518996 +C 8.32176329 3.19011199 16.10201087 +C 9.17624012 2.88578254 17.12953673 +H 8.88352634 5.46830329 16.7503128 +C 6.60744787 5.92304774 16.16433142 +H 6.45908443 5.98639452 17.24350359 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1544, +label = "[Pt]C=CC#[Pt] + O=CC[Pt] <=> O=CC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.07175e-20,'m^2/(molecule*s)'), n=2.52091, Ea=(30.6611,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01518, dn = +|- 0.00194122, dEa = +|- 0.0122257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0196966 1.64125296 12.6241074 +Pt 2.82891468 1.60768753 12.60342311 +Pt 5.67893669 1.65849547 12.62661705 +Pt 1.43953796 4.08543598 12.57111078 +Pt 4.28041286 4.08546389 12.62963395 +Pt 7.0890709 4.09250623 12.63385997 +Pt 2.85734464 6.54090257 12.57026561 +Pt 5.70130205 6.51850373 12.7004248 +Pt 8.49256138 6.55947396 12.61650181 +Pt 0.02841055 0.01081178 14.93490527 +Pt 2.86020931 -0.0130091 15.15891739 +Pt 5.75463336 0.00613934 14.87629268 +Pt 1.42016889 2.47024428 14.88819599 +Pt 4.21172569 2.43085069 14.92715236 +Pt 7.1670968 2.52787238 15.11643357 +Pt 2.8836423 4.93986649 14.90407612 +Pt 5.74266505 4.89406508 15.1411147 +Pt 8.60930541 4.94437021 14.88168818 +C 5.48132535 2.92677439 17.51761479 +C 6.41926811 3.70483825 16.71259043 +C 4.46582738 2.37630948 16.81493689 +H 5.63968766 2.80419178 18.58569492 +H 7.19196778 4.19977233 17.30270883 +O 1.6991458 -0.75138439 18.78749304 +C 3.1567463 0.15272049 17.16650439 +C 1.91523798 0.153312 17.99381458 +H 3.92607944 -0.52064497 17.555067 +H 3.67199556 1.31711847 17.28392148 +H 1.20269955 0.98484262 17.84572772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1545, +label = "CN[Pt] + OC=[Pt] <=> CN=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.64847e-14,'m^2/(molecule*s)'), n=1.6318, Ea=(131.902,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0115, dn = +|- 0.00147277, dEa = +|- 0.00927547 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0201587 1.65124332 12.66764641 +Pt 2.81921869 1.62028645 12.5490097 +Pt 5.69672744 1.64703969 12.58954754 +Pt 1.43648446 4.10238406 12.61406398 +Pt 4.28113973 4.09867711 12.59089154 +Pt 7.11790391 4.1045854 12.63730008 +Pt 2.85845069 6.54616257 12.59522457 +Pt 5.67076846 6.50455413 12.66609591 +Pt 8.51809646 6.53757831 12.60879979 +Pt 0.06156916 0.02386916 14.96091743 +Pt 2.87909418 0.02786469 14.93104358 +Pt 5.74608491 0.05107774 14.90188138 +Pt 1.47984097 2.45402422 14.92143969 +Pt 4.22334161 2.41914167 14.82222801 +Pt 7.14023089 2.47570893 15.05590794 +Pt 2.94301859 4.92566828 14.91477307 +Pt 5.72602107 4.93264221 15.04989304 +Pt 8.70111664 4.98352922 15.01380259 +N 6.39461549 3.68365255 16.55299019 +C 5.58667881 3.22328328 17.68692622 +H 5.31907651 4.08759988 18.30355827 +H 4.66694457 2.72945717 17.35387526 +H 6.17322642 2.51617493 18.28156598 +H 7.50403433 4.34457676 16.97753207 +O 8.61535111 6.10132484 17.77272734 +C 8.63533465 4.92882521 17.07875721 +H 9.34514881 4.25714814 17.57010571 +H 8.0476279 6.73815722 17.28847981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1546, +label = "C=C=C=[Pt] + ON[Pt] <=> ON=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27165e-11,'m^2/(molecule*s)'), n=0.717177, Ea=(160.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01723, dn = +|- 0.00220145, dEa = +|- 0.0138647 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01304973 1.61718665 12.63227051 +Pt 2.83572135 1.63018712 12.59234522 +Pt 5.68595696 1.62093123 12.64192694 +Pt 1.39995238 4.06762693 12.57092708 +Pt 4.26635667 4.06777618 12.57390795 +Pt 7.07962581 4.07947061 12.59491045 +Pt 2.83151519 6.52184423 12.60218139 +Pt 5.6416313 6.56225222 12.65483719 +Pt 8.52082746 6.56703921 12.65028886 +Pt -0.00840761 -0.08975976 15.04118524 +Pt 2.83573847 -0.02039217 14.96266616 +Pt 5.67703073 -0.07682984 15.05655857 +Pt 1.42587406 2.39592804 14.90977051 +Pt 4.25243893 2.39951423 14.91847474 +Pt 7.08726653 2.59659885 14.98531607 +Pt 2.83508299 4.76744662 14.85885144 +Pt 5.65114883 4.90718103 14.91956204 +Pt 8.51418539 4.91649955 14.90812029 +C 7.79005927 4.12556842 18.98434219 +C 7.49106057 3.35508119 17.94432204 +C 7.24513424 2.55365907 16.97585673 +H 7.02472977 4.63707367 19.5595965 +H 8.82153209 4.27780228 19.29030811 +O 7.09888086 -0.93887973 17.60192359 +N 7.09244651 0.01773348 16.59506358 +H 7.13062307 1.18077819 17.0505494 +H 7.14183089 -1.81339087 17.13735104 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1547, +label = "CC=C[Pt] + vacantX <=> C#CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.45633e-08,'m^2/(molecule*s)'), n=0.83883, Ea=(81.1785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05337, dn = +|- 0.00669834, dEa = +|- 0.042186 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u0 p0 c0 {2,D} {8,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {5,T} +5 *3 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01619351 1.60747822 12.60748387 +Pt 2.86281295 1.65463775 12.63994708 +Pt 5.64973055 1.65627837 12.62246607 +Pt 1.43386726 4.09132728 12.61451222 +Pt 4.25661562 4.09927812 12.61409898 +Pt 7.09459379 4.0851384 12.5860908 +Pt 2.83277573 6.54771236 12.6125591 +Pt 5.67438424 6.54126705 12.63221425 +Pt 8.4989504 6.54523219 12.59733555 +Pt 0.0114475 -0.03556519 15.05720277 +Pt 2.86441164 0.04264305 14.9396027 +Pt 5.63458731 0.05375636 14.92030811 +Pt 1.3973249 2.42806213 14.93611313 +Pt 4.2467657 2.54434802 15.12221884 +Pt 7.12541139 2.42192694 14.90936594 +Pt 2.71585225 4.92884185 14.96693895 +Pt 5.75546266 4.89691408 14.96129466 +Pt 8.48511754 4.91058751 14.92744282 +C 2.89061922 5.04514386 18.08565007 +C 3.62136787 4.89515404 16.77913106 +C 4.74500426 4.05474091 16.56132703 +H 2.35765688 4.11187856 18.29805307 +H 3.59437117 5.2303828 18.90413499 +H 2.16002025 5.8521345 18.04317762 +H 4.0714389 6.34418329 16.44766605 +H 5.33618586 3.65840556 17.38951545 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1548, +label = "C[Pt] + [Pt]C#N <=> C=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16566e-15,'m^2/(molecule*s)'), n=1.81928, Ea=(160.176,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02243, dn = +|- 0.0028579, dEa = +|- 0.017999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01452945 1.63241268 12.61950221 +Pt 2.83147108 1.61760761 12.59743785 +Pt 5.68308533 1.63509943 12.63816428 +Pt 1.4094014 4.0553151 12.61908871 +Pt 4.24476788 4.07479336 12.58602433 +Pt 7.07482448 4.04976465 12.6377997 +Pt 2.80828186 6.51837956 12.56901861 +Pt 5.66983521 6.52376218 12.59329074 +Pt 8.45327155 6.54165055 12.64114576 +Pt -0.0505434 -0.08036221 14.836508 +Pt 2.8855256 -0.06541629 15.04512748 +Pt 5.66546097 -0.04424893 14.92396987 +Pt 1.43574568 2.48816664 14.9489508 +Pt 4.25003535 2.42818461 14.9010343 +Pt 7.08454917 2.41266957 15.15142258 +Pt 2.84364686 4.88615996 14.92242798 +Pt 5.65899428 4.86399594 14.91290109 +Pt 8.50618168 4.88636252 14.92654698 +C 7.33673666 2.28491808 17.08470482 +H 6.85570677 1.47044415 17.62558688 +H 7.53158986 3.20397254 17.63917949 +H 8.79506402 1.80283318 17.22410494 +N 2.01206137 0.42434735 16.96720503 +C 1.34050272 1.41341606 16.66190989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1549, +label = "[Pt]#CCC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.87596e-14,'m^2/(molecule*s)'), n=1.59827, Ea=(56.0819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01444, dn = +|- 0.00184713, dEa = +|- 0.0116332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,T} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {7,T} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00054599 1.60645923 12.63030171 +Pt 2.85490733 1.62594694 12.61147521 +Pt 5.67354454 1.64174182 12.64146907 +Pt 1.41109915 4.07761568 12.57663687 +Pt 4.24700634 4.07375448 12.62405349 +Pt 7.06362822 4.07785244 12.61706405 +Pt 2.84750178 6.53867315 12.62732531 +Pt 5.63435322 6.51693236 12.67082764 +Pt 8.48906946 6.53113885 12.5758056 +Pt -0.01991256 -0.04819151 15.16774734 +Pt 2.82216341 -0.03916597 14.92402371 +Pt 5.62512539 -0.05274381 14.89822657 +Pt 1.45289067 2.42951926 14.88921746 +Pt 4.1678236 2.37895036 15.07231085 +Pt 7.16116964 2.40546392 15.01768182 +Pt 2.77617521 4.88567999 14.91248396 +Pt 5.63397736 4.91660435 15.06225128 +Pt 8.50237191 4.90996873 14.90793369 +C 6.1452501 2.95491536 17.50312475 +C 5.54391209 3.26718531 16.14587131 +C 7.50574926 2.54188725 16.96343661 +H 5.61471129 2.14269188 18.01475365 +H 6.199169 3.82127709 18.17457326 +C -0.180736 0.13603724 17.14496042 +H 0.76156109 0.13752807 17.69983481 +H -1.00497599 -0.37896137 17.63948662 +H -0.43299289 1.50006566 17.37048339 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1550, +label = "[Pt]=CCC=[Pt] + O=C[Pt] <=> [Pt]=CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.10195e-13,'m^2/(molecule*s)'), n=1.54851, Ea=(175.119,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01459, dn = +|- 0.00186676, dEa = +|- 0.0117568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01743965 1.62687801 12.56138663 +Pt 2.86459063 1.67697842 12.6185127 +Pt 5.6420676 1.62144825 12.5801106 +Pt 1.39360726 4.11166456 12.68288363 +Pt 4.23972395 4.10665591 12.6639971 +Pt 7.07117234 4.09135003 12.60922664 +Pt 2.82124272 6.52036191 12.61598942 +Pt 5.65732444 6.52089829 12.6189437 +Pt 8.48756047 6.50990722 12.62244859 +Pt -0.04311232 0.00720858 14.91907093 +Pt 2.8185329 0.07293364 14.86256541 +Pt 5.63620402 -0.0610452 14.93021081 +Pt 1.38971734 2.42924588 14.93320364 +Pt 4.25396927 2.39053748 15.07346548 +Pt 7.0689387 2.3547875 14.83301663 +Pt 2.75787513 4.8972958 15.08546104 +Pt 5.63786604 5.02813186 15.0655453 +Pt 8.43707355 4.81498111 15.14848564 +C 6.41509108 3.7410371 17.36702209 +C 5.30889812 3.49069862 16.34285921 +C 7.07281838 4.93365672 16.64721709 +H 6.00686696 4.05404883 18.33711754 +H 7.06639723 2.87659845 17.54013705 +H 4.11730184 4.02652388 17.0786929 +H 7.16609228 5.83095747 17.26035132 +O 3.04625216 5.59769702 18.01660881 +C 3.03858758 4.56665337 17.35836054 +H 2.31175219 3.7399854 17.49003125 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1551, +label = "CC#[Pt] + O[Pt] <=> O=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86266e-11,'m^2/(molecule*s)'), n=0.477943, Ea=(235.923,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03093, dn = +|- 0.00392423, dEa = +|- 0.0247147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {5,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03229831 1.63888112 12.6219786 +Pt 2.81165365 1.63140686 12.5776585 +Pt 5.66492977 1.64334191 12.63602164 +Pt 1.40323517 4.04600225 12.65765487 +Pt 4.22731916 4.08565961 12.58782661 +Pt 7.06101488 4.05921543 12.63838237 +Pt 2.84824408 6.54207401 12.6501301 +Pt 5.64919807 6.53436393 12.57492526 +Pt 8.50274638 6.51980205 12.56715924 +Pt -0.09205904 -0.02463288 14.94562948 +Pt 2.84941956 -0.03383749 14.85287183 +Pt 5.58771932 -0.01829035 14.93694563 +Pt 1.35142033 2.50496527 14.96993095 +Pt 4.14386029 2.46107707 14.89796731 +Pt 6.88502427 2.53423779 15.12676782 +Pt 2.77362567 4.90740303 14.94131971 +Pt 5.5865948 4.94260035 14.90462099 +Pt 8.44016258 4.93477369 14.94592633 +C 6.19047306 2.57337106 18.09277546 +C 7.08552743 2.25653577 16.97195331 +H 5.44408593 3.34240193 17.86838293 +H 5.65764206 1.64622113 18.35435863 +H 6.77789884 2.8582702 18.97434513 +O 0.82733476 1.11461147 16.47989274 +H -0.11496087 1.60251695 16.93553924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1552, +label = "CC(O)[Pt] + CCC#[Pt] <=> CC(O)=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.88063e-14,'m^2/(molecule*s)'), n=1.60056, Ea=(141.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01258, dn = +|- 0.00161074, dEa = +|- 0.0101444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *1 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *3 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00413914 1.63495196 12.65740047 +Pt 2.84819341 1.6369464 12.58286076 +Pt 5.69667553 1.62899338 12.65996541 +Pt 1.41844294 4.08198176 12.579546 +Pt 4.2669527 4.08067953 12.57824825 +Pt 7.08944084 4.07674399 12.60676344 +Pt 2.84559426 6.55082364 12.62040364 +Pt 5.65138992 6.57395986 12.63211175 +Pt 8.53066495 6.57011401 12.63334605 +Pt 0.01588883 -0.01642733 15.1194362 +Pt 2.8571353 0.0114945 14.93772986 +Pt 5.70374866 -0.04710083 15.1295698 +Pt 1.45142953 2.44037662 14.9121383 +Pt 4.27379941 2.43015251 14.90475888 +Pt 7.1056409 2.59697002 15.09715093 +Pt 2.85897504 4.83003541 14.86830245 +Pt 5.68283618 4.93935282 14.89566717 +Pt 8.52043152 4.93456058 14.90235585 +O 8.36016509 2.66723633 17.77277229 +C 6.02513396 2.89224245 18.00806076 +C 7.17363005 2.41491999 17.14841938 +H 6.20096292 2.60828104 19.05110516 +H 5.97335322 3.98451542 17.94940482 +H 5.07673569 2.48199104 17.66166963 +H 7.04600303 1.15820742 17.05094693 +H 9.09694253 2.506942 17.13533883 +C 7.21054864 -0.90114628 17.84170892 +C 5.88912266 -1.00129915 18.61845593 +C 7.11673085 -0.12666671 16.54695705 +H 7.5822237 -1.90490969 17.60033798 +H 7.98635432 -0.42464842 18.45692289 +H 6.05853401 -1.51863864 19.56513405 +H 5.1471671 -1.55938478 18.04410272 +H 5.48001523 -0.01271355 18.83833296 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1553, +label = "O=CC=[Pt] + ON=[Pt] <=> O=CC[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.97254e-10,'m^2/(molecule*s)'), n=1.4567, Ea=(85.4376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03204, dn = +|- 0.00406318, dEa = +|- 0.0255898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0023037 1.62946313 12.61187998 +Pt 2.82902015 1.61727702 12.60018077 +Pt 5.6772755 1.63537022 12.60874519 +Pt 1.43227156 4.08346826 12.58832254 +Pt 4.28010575 4.096472 12.62731858 +Pt 7.08508332 4.06891893 12.62428352 +Pt 2.84641413 6.54464513 12.61167785 +Pt 5.67569006 6.51743042 12.66162321 +Pt 8.46049077 6.55867773 12.61590776 +Pt -0.06936531 -0.07686589 14.97836777 +Pt 2.89278584 -0.02512921 15.15423054 +Pt 5.6370787 -0.03028616 14.91673885 +Pt 1.43508374 2.56245301 14.90957908 +Pt 4.25196655 2.43350293 14.8946224 +Pt 7.04668522 2.38444331 15.02223384 +Pt 2.84552647 4.90095576 14.91426048 +Pt 5.71722588 4.838896 15.04033347 +Pt 8.52614563 4.93056502 14.88165636 +O 6.1141171 4.62502058 17.20421842 +C 6.53901538 3.53167673 17.70953407 +C 7.04619464 2.38301873 17.06063476 +H 6.50352819 3.50796838 18.81000156 +H 6.72362786 1.4601879 17.55554007 +O 0.9820545 1.2090499 17.37774199 +N 1.27858271 0.94244403 16.11268405 +H 0.0286187 1.84783865 17.34981866 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1554, +label = "NC=[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89681e-19,'m^2/(molecule*s)'), n=2.64554, Ea=(123.486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01258, dn = +|- 0.00161053, dEa = +|- 0.0101431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03146647 1.6250182 12.64112775 +Pt 2.82346615 1.62224302 12.587283 +Pt 5.67740682 1.60663892 12.68280217 +Pt 1.41013126 4.06582506 12.58346128 +Pt 4.24242993 4.06411922 12.58301727 +Pt 7.06108405 4.04411783 12.60726362 +Pt 2.80972946 6.53039387 12.63194989 +Pt 5.65247742 6.52109369 12.57644649 +Pt 8.51128374 6.55019392 12.615738 +Pt -0.00248457 -0.04383193 14.92079539 +Pt 2.78297575 -0.02918436 14.91240932 +Pt 5.62181412 -0.08372418 15.12883791 +Pt 1.42291225 2.41174902 14.92013842 +Pt 4.23074617 2.41058247 14.9166871 +Pt 7.08597135 2.43895857 15.15452709 +Pt 2.83668182 4.83921514 14.9073393 +Pt 5.63629447 4.88771637 14.91015297 +Pt 8.4704848 4.87332627 14.85214184 +N 6.62698432 1.90097005 17.96706137 +C 7.18880097 2.66718827 17.11080385 +H 6.73508483 2.07285806 18.96313554 +H 6.06719033 0.81219805 17.50878381 +H 7.75127654 3.53478071 17.47011081 +O 4.44372592 -0.71430476 17.78058942 +C 5.62155198 -0.4051556 17.14165969 +H 6.36975902 -1.12235206 17.49784539 +H 3.72943834 -0.159585 17.40951337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1555, +label = "CN[Pt] + CN=N[Pt] <=> CNN=NC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.23789e-10,'m^2/(molecule*s)'), n=-0.10946, Ea=(110.967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01376, dn = +|- 0.00176107, dEa = +|- 0.0110912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *2 N u0 p1 c0 {8,D} {14,S} +10 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {9,S} +products: +1 *1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00067256 1.64207431 12.58963267 +Pt 2.82318739 1.63422423 12.58107841 +Pt 5.65698821 1.63752721 12.59866816 +Pt 1.41070244 4.09524306 12.60174233 +Pt 4.2419005 4.10458428 12.58155336 +Pt 7.08482007 4.06348721 12.63497353 +Pt 2.81525088 6.54991717 12.612218 +Pt 5.68964376 6.53258093 12.56048483 +Pt 8.5222905 6.55908998 12.65334162 +Pt 0.04941015 -0.01529908 14.84952956 +Pt 2.80615378 0.02243825 14.94240726 +Pt 5.63804943 -0.00125249 15.02747017 +Pt 1.42129558 2.47455294 14.92470334 +Pt 4.19302646 2.4923616 14.87756208 +Pt 7.06723433 2.51670023 14.9253706 +Pt 2.82245483 4.90495808 14.92886762 +Pt 5.64092358 4.94836654 14.91753903 +Pt 8.48720524 4.9267903 14.9519906 +N 6.98383299 1.93811473 16.96358596 +C 6.32340653 2.87060236 17.89621853 +H 6.40619128 2.53145156 18.93123444 +H 6.80121053 3.8433848 17.7759925 +H 5.2760958 2.95122021 17.60553432 +H 7.95285776 1.74583513 17.22297254 +N 6.41760273 -0.2702639 17.97241312 +N 6.20861622 0.49198345 17.02493806 +C 7.34594284 -0.01037516 19.07606478 +H 6.75228593 0.2051774 19.96822734 +H 7.88737153 -0.93928848 19.24756922 +H 8.0579579 0.798706 18.91121099 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1556, +label = "CC(=O)[Pt] + ON[Pt] <=> CC(=O)NO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.09264e-19,'m^2/(molecule*s)'), n=1.99454, Ea=(28.4232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01828, dn = +|- 0.00233382, dEa = +|- 0.0146984 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *2 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03171417 1.62420134 12.57915939 +Pt 2.86319079 1.60437905 12.62143843 +Pt 5.67899156 1.61967084 12.58562374 +Pt 1.43131232 4.09146465 12.60547835 +Pt 4.28881981 4.08875014 12.62782558 +Pt 7.08885076 4.07781797 12.60242639 +Pt 2.84907656 6.52511581 12.58330177 +Pt 5.69005857 6.51672361 12.62662056 +Pt 8.49709231 6.52505233 12.6539898 +Pt 0.03311303 -0.02671559 14.89681417 +Pt 2.87169228 0.04206963 15.03523819 +Pt 5.73047578 -0.02898123 14.9144998 +Pt 1.47771196 2.43624173 14.91491276 +Pt 4.31612378 2.45072399 14.92869004 +Pt 7.13026361 2.38140169 14.87873602 +Pt 2.91319675 4.88188833 14.93444097 +Pt 5.77048663 4.89006344 15.090906 +Pt 8.58576792 4.82676231 14.94716124 +O 7.70089235 4.66617437 17.16188847 +C 5.4852263 4.83487413 18.1199925 +C 6.50096206 5.0193089 17.01076096 +H 4.58486623 5.41573128 17.92667142 +H 5.21479261 3.77533872 18.15506032 +H 5.9319766 5.12235795 19.07551739 +O 3.6759523 -0.07351835 17.88929564 +N 2.5693393 -0.30370341 17.04561754 +H 1.85943475 0.34143911 17.40161989 +H 4.18496866 -0.90891641 17.79796288 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1557, +label = "C=C=C[Pt] + [Pt] <=> C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03926e-12,'m^2/(molecule*s)'), n=0.910898, Ea=(65.1634,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02543, dn = +|- 0.00323593, dEa = +|- 0.0203798 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01301552 1.62305243 12.57712162 +Pt 2.84392755 1.63764694 12.63888161 +Pt 5.63204765 1.65683189 12.63399941 +Pt 1.39923964 4.0837805 12.58188608 +Pt 4.24427869 4.09824423 12.62279811 +Pt 7.06980022 4.10133118 12.61009005 +Pt 2.80183332 6.56316365 12.598687 +Pt 5.65984342 6.49210514 12.63151753 +Pt 8.50623401 6.56018212 12.63290589 +Pt -0.00574231 -0.04640473 14.91865589 +Pt 2.75789579 -0.05785922 14.94901925 +Pt 5.61081542 0.05800129 15.05991236 +Pt 1.34280094 2.43249543 14.89973792 +Pt 4.01493987 2.4556646 15.03485332 +Pt 7.17089859 2.4387302 14.89380799 +Pt 2.74037474 4.97375121 14.86953766 +Pt 5.60943106 4.83468144 15.16379948 +Pt 8.47026965 4.93912075 14.93063902 +C 3.98114167 3.07548316 17.1534867 +C 5.2745949 3.30683015 16.6159747 +C 6.40358596 2.46873654 16.72508372 +H 3.8332317 2.21264709 17.79852142 +H 3.29045807 3.89753479 17.29771585 +H 6.98110195 2.30836777 17.63360957 +H 5.88190584 0.92600442 16.47571972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1558, +label = "CC(C)[Pt] + vacantX <=> [Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4442e-13,'m^2/(molecule*s)'), n=1.85543, Ea=(84.7825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05298, dn = +|- 0.00665135, dEa = +|- 0.04189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,D} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0109668 1.64268265 12.62869086 +Pt 2.84294369 1.63346249 12.57561175 +Pt 5.681081 1.65204768 12.62219118 +Pt 1.41895657 4.10122906 12.57823341 +Pt 4.25210184 4.09525236 12.60117784 +Pt 7.07172672 4.0589575 12.65982112 +Pt 2.84694558 6.55127653 12.60687759 +Pt 5.6374688 6.54902138 12.64278191 +Pt 8.47513968 6.53377121 12.56592936 +Pt 0.01640242 0.00861134 15.0542327 +Pt 2.84053438 0.01146291 14.93061265 +Pt 5.62328294 -0.01753645 14.85092913 +Pt 1.4664783 2.48450939 14.85478215 +Pt 4.24276637 2.46774221 14.91407569 +Pt 7.08573697 2.48458124 15.17011221 +Pt 2.8411057 4.91892656 14.92366275 +Pt 5.66997464 4.91412176 14.96170139 +Pt 8.5024652 4.93115267 14.91806025 +C 8.45062171 2.58391672 17.86925351 +C 6.23915124 1.37059171 17.86036595 +C 7.36900175 1.94027344 17.04607587 +H 8.67144619 1.99393434 18.76514742 +H 8.07154607 3.56341603 18.19412699 +H 9.37170432 2.76288907 17.31249581 +H 6.61140323 0.87449962 18.76312179 +H 5.60938607 2.21527046 18.1738577 +H 5.60446733 0.68304823 17.30071998 +H 8.16947263 0.51311217 16.58984969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1559, +label = "OCC[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.91235e-18,'m^2/(molecule*s)'), n=1.78305, Ea=(129.014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02232, dn = +|- 0.00284408, dEa = +|- 0.017912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03040085 1.64098069 12.62551613 +Pt 2.79876454 1.63509267 12.59263577 +Pt 5.64827301 1.63596239 12.61123848 +Pt 1.40526277 4.05458401 12.64284457 +Pt 4.22191254 4.08186972 12.59902506 +Pt 7.05264388 4.07217251 12.61533774 +Pt 2.85905785 6.54252859 12.66767629 +Pt 5.636687 6.53861027 12.59331886 +Pt 8.50472425 6.51475918 12.55110218 +Pt -0.08379095 0.00181078 15.03325342 +Pt 2.84989259 -0.0432975 14.84381817 +Pt 5.59176231 -0.02641821 14.91090893 +Pt 1.3478276 2.43876568 15.03611714 +Pt 4.14698254 2.44678152 14.91156671 +Pt 6.90714796 2.51409619 15.00247141 +Pt 2.76365158 4.88717495 14.96326937 +Pt 5.58357295 4.93569761 14.91320209 +Pt 8.44471399 4.90191973 14.92674561 +O 5.10409565 1.69222107 19.06113837 +C 6.25392367 1.32162796 18.26962325 +C 6.80803577 2.49490455 17.4586716 +H 5.88756803 0.53515185 17.60519647 +H 7.0306631 0.88292059 18.90830029 +H 5.95307875 3.08645783 17.11402931 +H 7.42908733 3.19066418 18.03965145 +H 5.37425982 2.38045164 19.68461225 +N 1.29465038 0.74433156 17.6133532 +N 0.5385028 1.22176876 16.58591729 +H 1.56573358 1.46915456 18.2759409 +H 2.07594833 0.14798696 17.33095225 +H -0.57621288 1.90118025 16.90323689 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1560, +label = "CC=[Pt] + O=[Pt] <=> CC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39643e-13,'m^2/(molecule*s)'), n=1.60412, Ea=(127.857,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01776, dn = +|- 0.00226821, dEa = +|- 0.0142851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01238505 1.63570833 12.61158996 +Pt 2.83800724 1.62957448 12.55550657 +Pt 5.70647123 1.65506617 12.62313641 +Pt 1.44439424 4.09699608 12.57899056 +Pt 4.25497206 4.08538982 12.64658772 +Pt 7.09222007 4.10749803 12.61501319 +Pt 2.81074475 6.57344446 12.67942865 +Pt 5.64883586 6.4925454 12.62419863 +Pt 8.52792732 6.56952679 12.59594636 +Pt 0.09663133 0.00013468 14.97345048 +Pt 2.82020241 -0.06630094 14.86584096 +Pt 5.81979295 0.0978249 15.11370469 +Pt 1.49343721 2.46554839 14.89629095 +Pt 4.1788625 2.43708789 14.84727578 +Pt 7.32815446 2.54345656 15.00465411 +Pt 2.90894197 4.96418175 14.95304095 +Pt 5.73744324 4.7998115 15.21088457 +Pt 8.64803572 5.00439588 14.86985763 +C 7.16114705 4.01260053 17.81147064 +C 6.49573106 3.49235291 16.58098684 +H 7.92877928 4.76363468 17.5842847 +H 6.41823216 4.47867559 18.4697623 +H 7.6341548 3.18812367 18.35689077 +H 5.70780722 2.39357223 16.75426799 +O 4.94265168 1.43139454 16.50285755 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1561, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33967e-07,'m^2/(molecule*s)'), n=0.895481, Ea=(311.016,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14836, dn = +|- 0.0178227, dEa = +|- 0.112247 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03341462 1.62147888 12.6660905 +Pt 2.81394409 1.65763877 12.62307934 +Pt 5.62667095 1.66020831 12.61404776 +Pt 1.41437007 4.10151622 12.64311833 +Pt 4.20779449 4.09869343 12.61258332 +Pt 7.06203617 4.07679626 12.57841164 +Pt 2.80044704 6.5618147 12.58716686 +Pt 5.62389232 6.54637416 12.62764467 +Pt 8.449859 6.55563567 12.58092263 +Pt -0.10169909 0.07702449 15.03875435 +Pt 2.73269074 0.0461452 14.932469 +Pt 5.50038308 0.05595865 14.88857575 +Pt 1.33208501 2.48450509 14.94629398 +Pt 4.11532852 2.49704581 15.06156509 +Pt 7.04337419 2.47187839 15.05066519 +Pt 2.64542366 4.97656068 14.96148114 +Pt 5.64577667 4.91680526 14.92194351 +Pt 8.4045628 4.95732192 14.91031315 +C 5.68490077 3.33630629 17.60030102 +C 4.19050681 5.17589734 17.84934786 +C 5.55644302 3.29093916 16.2068508 +H 5.18861778 2.58200475 18.20421604 +H 6.54172148 3.83702266 18.03963856 +H 4.00754565 5.49389916 18.87107798 +H 3.56548202 4.40857365 17.44271163 +H 5.01874607 5.61142813 17.32986837 +O 11.60450161 6.34717288 16.47774326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1562, +label = "CC[Pt] + O=C=C[Pt] <=> CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23836e-11,'m^2/(molecule*s)'), n=0.670259, Ea=(132.525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02078, dn = +|- 0.00265012, dEa = +|- 0.0166904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00381059 1.62766041 12.60165817 +Pt 2.82170114 1.63909888 12.58683185 +Pt 5.64980968 1.64446212 12.58063251 +Pt 1.44209501 4.10895365 12.64054095 +Pt 4.23763255 4.11660952 12.66728911 +Pt 7.04736809 4.11650331 12.61367282 +Pt 2.83076148 6.54869266 12.62306353 +Pt 5.63352254 6.53998321 12.67072435 +Pt 8.47983491 6.54625262 12.58641334 +Pt -0.01383466 0.04031004 15.07955195 +Pt 2.82480065 0.01358358 14.91891251 +Pt 5.62021517 0.02144872 14.90483711 +Pt 1.40591822 2.45126973 14.92822965 +Pt 4.22676474 2.44384379 14.90402506 +Pt 7.08409674 2.45628053 14.87399148 +Pt 2.83983612 4.91630717 15.08878103 +Pt 5.71059742 4.8630015 15.14207823 +Pt 8.49381771 4.90677417 14.90834418 +C 5.92210858 3.74043196 18.04950455 +C 5.59809115 4.9103044 17.15942756 +H 5.41357621 2.82251217 17.75257378 +H 5.66906069 3.97560053 19.09021757 +H 7.00115078 3.54808743 18.00504909 +H 5.95214259 5.86946053 17.54788444 +H 4.34521132 5.07847521 17.2439205 +O 3.56856904 7.7927312 17.8917792 +C 3.10667728 5.60464266 16.93090732 +C 3.554857 7.03566893 16.94751433 +H 2.49762507 5.25736165 17.77253704 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1563, +label = "CC(C)[Pt] + OC=[Pt] <=> CC(C)=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74207e-16,'m^2/(molecule*s)'), n=1.42457, Ea=(113.554,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01046, dn = +|- 0.00134081, dEa = +|- 0.00844438 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02082781 1.62471871 12.6696734 +Pt 2.83401332 1.62950302 12.57787054 +Pt 5.68780933 1.64288983 12.64101017 +Pt 1.41820049 4.084497 12.57925263 +Pt 4.25107259 4.08551307 12.59100507 +Pt 7.07934582 4.05221278 12.63952962 +Pt 2.85172259 6.54732642 12.63268473 +Pt 5.64075747 6.54992578 12.63448877 +Pt 8.49356817 6.5371453 12.57042107 +Pt 0.00573802 -0.03341559 15.13949753 +Pt 2.84767476 -0.00641774 14.91545476 +Pt 5.63805533 -0.02242745 14.90223211 +Pt 1.42954864 2.44492101 14.88713641 +Pt 4.22989252 2.44759865 14.901624 +Pt 7.07664433 2.45582518 15.20883096 +Pt 2.82430112 4.88143253 14.90962234 +Pt 5.66924258 4.89696349 14.91717516 +Pt 8.50137746 4.91558172 14.89707158 +C 8.1068283 3.22453901 17.97406168 +C 5.90050587 1.96746656 17.97558185 +C 7.14263062 2.3491452 17.20597223 +H 8.1746419 2.90671439 19.02171231 +H 7.72398429 4.25303195 17.95499062 +H 9.10315454 3.24908917 17.53017929 +H 5.38236333 1.10965654 17.54440278 +H 6.13412329 1.76645201 19.02810558 +H 5.20671661 2.81770495 17.93476996 +H 7.82775719 1.10652764 17.26526045 +O -0.59243036 -0.92442052 17.87540745 +C 0.01558433 0.08888324 17.15337954 +H 0.97422891 0.40392323 17.5820234 +H -0.14052681 -1.03359109 18.72725663 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1564, +label = "CCC=[Pt] + O=CC=[Pt] <=> CCC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.63896e-10,'m^2/(molecule*s)'), n=0.593318, Ea=(127.492,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02218, dn = +|- 0.00282654, dEa = +|- 0.0178015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *4 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04656633 1.63981685 12.64612153 +Pt 2.7938052 1.62239839 12.55394082 +Pt 5.66537376 1.64760186 12.59931877 +Pt 1.39163494 4.09426586 12.61903681 +Pt 4.24711306 4.09780833 12.59654456 +Pt 7.08425975 4.09861544 12.66204077 +Pt 2.81969683 6.54188806 12.59508552 +Pt 5.63513026 6.50620668 12.64743677 +Pt 8.48017911 6.52809567 12.61736024 +Pt -0.03278621 -0.00321766 14.95542937 +Pt 2.77667992 0.01219054 14.9088413 +Pt 5.65407022 0.02930085 14.90046488 +Pt 1.38251072 2.42803276 14.91596472 +Pt 4.14525462 2.41210784 14.84329998 +Pt 7.03651048 2.46204807 15.11259556 +Pt 2.8341898 4.90657896 14.90702184 +Pt 5.62276093 4.86526211 15.10619341 +Pt 8.53157454 4.94516367 15.04355849 +C 5.37094579 3.04144288 17.73655675 +C 4.75560577 4.12901071 18.63030394 +C 6.19951336 3.58461872 16.59337672 +H 6.01559745 2.37695388 18.32805746 +H 4.57200109 2.40202779 17.33204593 +H 4.06238269 4.75247843 18.06184654 +H 5.52687446 4.77440769 19.05881668 +H 4.21160874 3.66298002 19.45462218 +H 7.12824577 4.17444749 17.08649324 +O 8.94201645 6.44809969 18.70957916 +C 8.18011569 6.10856058 17.81158256 +C 8.48015747 4.89968921 17.00985479 +H 7.27865782 6.6945927 17.54444453 +H 9.07997751 4.14144356 17.51915593 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1565, +label = "CN=[Pt] + CN=[Pt] <=> CN=NC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.21356e-06,'m^2/(molecule*s)'), n=0.242614, Ea=(234.125,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02704, dn = +|- 0.00343711, dEa = +|- 0.0216468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,D} {4,S} +3 *3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00521498 1.63304567 12.56237349 +Pt 2.82591084 1.62982522 12.6298052 +Pt 5.62738691 1.65111283 12.628291 +Pt 1.38872157 4.09427628 12.58960616 +Pt 4.22811495 4.11698728 12.60272243 +Pt 7.07186282 4.09064137 12.64936813 +Pt 2.78861451 6.57305512 12.60711671 +Pt 5.67699088 6.48054588 12.6277166 +Pt 8.51912109 6.57223909 12.68787639 +Pt 0.00130668 -0.0670395 14.8663192 +Pt 2.72640728 -0.04563245 14.97886436 +Pt 5.51062707 0.15299741 15.25271551 +Pt 1.3371465 2.45966751 14.92221274 +Pt 3.96791025 2.50745512 14.91054226 +Pt 7.19224228 2.39350891 14.86702858 +Pt 2.67188696 5.01375878 14.8831763 +Pt 5.59417335 4.82213247 15.20576938 +Pt 8.43689946 4.96469352 14.96692323 +N 4.95786702 3.30538983 16.45238069 +C 4.40521659 3.53778336 17.77891377 +H 5.16856082 3.97959793 18.4281788 +H 3.54967083 4.21963397 17.71717874 +H 4.06377494 2.58790781 18.20351106 +N 6.26149269 1.64092131 16.45944729 +C 6.8533815 1.40173126 17.76762688 +H 7.66837923 0.67448987 17.681329 +H 7.25830746 2.33758506 18.16597562 +H 6.09522004 1.00424177 18.4507024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1566, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00118e-16,'m^2/(molecule*s)'), n=2.15009, Ea=(-18.876,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07524, dn = +|- 0.00934684, dEa = +|- 0.0588661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01095516 1.69475645 12.62575719 +Pt 2.83353235 1.65719018 12.59616827 +Pt 5.71175216 1.65258889 12.59212172 +Pt 1.44802472 4.09243234 12.65917346 +Pt 4.28710014 4.14212107 12.58263976 +Pt 7.11277638 4.12907041 12.6261205 +Pt 2.83719523 6.51376808 12.61862882 +Pt 5.70747654 6.5554943 12.66192641 +Pt 8.49151749 6.60697824 12.64627478 +Pt -0.00246278 0.09741608 14.85280826 +Pt 2.9975643 0.17530546 15.16321155 +Pt 5.78427124 0.07358615 14.95453461 +Pt 1.42367126 2.50886507 15.02101633 +Pt 4.38756745 2.51176352 14.80874932 +Pt 7.12933658 2.56623356 15.11773535 +Pt 2.96395474 4.96941735 15.14036254 +Pt 5.88915016 5.19599323 15.05074659 +Pt 8.6811391 5.04458635 14.90755856 +C 5.33820594 4.27182181 17.00004573 +C 6.63109318 3.78623246 16.64261856 +C 4.16271457 3.81782389 16.29671197 +H 5.2300461 4.93473 17.85858622 +H 7.45085837 4.06654338 17.30286088 +O 2.72122783 1.97102289 17.55307209 +N 2.06920621 1.38300045 16.5806667 +H 3.30508061 2.80895262 17.15244021 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1567, +label = "O=C(O)[Pt] + O=C[Pt] <=> O=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.07231e-19,'m^2/(molecule*s)'), n=2.73715, Ea=(36.6833,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0438, dn = +|- 0.00552311, dEa = +|- 0.0347844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01945485 1.63424939 12.65104545 +Pt 2.84071219 1.64691558 12.58901335 +Pt 5.68712439 1.61951706 12.66639629 +Pt 1.41858743 4.08930399 12.5748234 +Pt 4.26412681 4.08196626 12.57953719 +Pt 7.08024928 4.06487479 12.59675117 +Pt 2.83604269 6.54011833 12.59625224 +Pt 5.65808898 6.56351832 12.60479238 +Pt 8.51313916 6.56308896 12.61907018 +Pt 0.02897261 0.01222164 15.00137743 +Pt 2.83985078 0.02160613 14.93226257 +Pt 5.67117735 -0.00495402 15.06940594 +Pt 1.43037838 2.46578368 14.90286368 +Pt 4.24298203 2.46325474 14.91460099 +Pt 7.0706777 2.54331898 15.1148113 +Pt 2.85523067 4.87170529 14.87074912 +Pt 5.6750386 4.94881807 14.8987801 +Pt 8.49438519 4.92199178 14.87848279 +O 5.91694998 2.87588974 17.6929096 +O 8.18653723 2.8131306 17.736546 +C 7.14918139 2.77820513 17.11097433 +H 6.04531918 2.93473796 18.6571945 +O 6.11081569 -0.48193015 17.991039 +C 6.4104128 -0.28200038 16.86828746 +H 7.72150662 -0.13759375 16.59816855 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1568, +label = "O=C(O)[Pt] + N=[Pt] <=> O=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58397e-11,'m^2/(molecule*s)'), n=1.17795, Ea=(245.673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03165, dn = +|- 0.00401432, dEa = +|- 0.0252821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {6,D} {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02548605 1.62160317 12.66910743 +Pt 2.82512956 1.63095396 12.58280223 +Pt 5.67598211 1.64101021 12.6356332 +Pt 1.40742335 4.07886698 12.57729421 +Pt 4.24119427 4.08111818 12.5903736 +Pt 7.07328802 4.05919427 12.61352044 +Pt 2.83177234 6.53809251 12.62179476 +Pt 5.62706527 6.55287441 12.63395023 +Pt 8.48035102 6.53246003 12.56831817 +Pt 0.00057173 -0.04060592 15.07813653 +Pt 2.84657997 -0.01606952 14.91174569 +Pt 5.61591257 -0.04289219 14.89663475 +Pt 1.43278722 2.45103178 14.90411139 +Pt 4.21632908 2.43429482 14.91718363 +Pt 7.05734353 2.42788705 15.10915945 +Pt 2.80843973 4.86552425 14.90931136 +Pt 5.66152525 4.87884606 14.89590286 +Pt 8.49145311 4.90042661 14.90312871 +O 7.24916083 0.96877612 17.70829141 +O 6.96509618 3.28276723 17.92190239 +C 7.07552779 2.47979864 17.05733677 +H 7.61751091 1.15078827 18.59586111 +N 0.05332738 -0.08300051 17.03366608 +H -0.48350519 -0.92128045 17.3140472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1569, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23772e-12,'m^2/(molecule*s)'), n=0.755273, Ea=(154.41,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0212, dn = +|- 0.00270333, dEa = +|- 0.0170255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02043317 1.63753902 12.62567928 +Pt 2.81351815 1.63784731 12.59033297 +Pt 5.65873694 1.64065249 12.61132083 +Pt 1.42014688 4.04699886 12.65672993 +Pt 4.2330924 4.08709276 12.59697114 +Pt 7.06559109 4.07639143 12.61238346 +Pt 2.86369431 6.54239676 12.65526956 +Pt 5.64464291 6.53854691 12.58900942 +Pt 8.51642649 6.51645406 12.5482508 +Pt -0.03384569 0.00368025 15.03569233 +Pt 2.87632653 -0.04266204 14.82775337 +Pt 5.62505822 -0.0093595 14.90802386 +Pt 1.36641941 2.47291448 15.0304917 +Pt 4.17225386 2.46231065 14.90952202 +Pt 6.92792497 2.52389012 14.99613019 +Pt 2.794086 4.91270488 14.95912051 +Pt 5.60660619 4.93823265 14.91685484 +Pt 8.46646714 4.91797313 14.92561605 +O 5.48088906 1.76906552 19.34788153 +C 6.30719141 1.3278164 18.25294335 +C 6.92213884 2.50303891 17.49560726 +H 5.63537073 0.76870422 17.5973286 +H 7.07785018 0.63536206 18.61190836 +H 6.12373172 3.19260335 17.21075823 +H 7.62416367 3.09677557 18.09778829 +H 6.05266771 2.15750084 20.02440378 +N 0.63185835 1.26378467 16.52166739 +C 1.48281543 0.82933846 17.6316658 +H 1.75018052 1.70336071 18.23734389 +H 0.92926206 0.11412358 18.24901234 +H 2.41244611 0.35035216 17.29792833 +H -0.55692911 1.92716202 16.85266886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1570, +label = "[Pt]=CCC=[Pt] + CC=C[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.25813e-08,'m^2/(molecule*s)'), n=0.254147, Ea=(107.811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03061, dn = +|- 0.00388436, dEa = +|- 0.0244636 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00090165 1.61037003 12.64570442 +Pt 2.86633029 1.62034723 12.65850528 +Pt 5.64388005 1.59955899 12.61923224 +Pt 1.37979973 4.10614232 12.6328758 +Pt 4.22760022 4.05901796 12.6154119 +Pt 7.08499746 4.03815504 12.5994537 +Pt 2.8654027 6.53837746 12.63977506 +Pt 5.66532271 6.55078928 12.58796107 +Pt 8.46338239 6.50784326 12.64736668 +Pt 0.05440243 -0.07429432 15.15481612 +Pt 2.84371879 0.10678922 15.04203208 +Pt 5.6308396 -0.182297 14.89748919 +Pt 1.44989723 2.45418838 14.89554963 +Pt 4.34434867 2.47828787 15.20055037 +Pt 7.07397551 2.19038528 14.98105673 +Pt 2.81369977 4.84477896 14.93604771 +Pt 5.65251591 4.89402936 14.8311805 +Pt 8.42016764 4.73171071 15.14998976 +C 6.34188671 3.65839989 17.40224605 +C 6.8502974 4.70580328 16.43595959 +C 5.87558221 2.43594278 16.61486179 +H 5.51679603 4.07519765 18.00198867 +H 7.12512648 3.35935795 18.11425245 +H 6.91180308 5.80168866 17.00286759 +H 5.72714378 1.56222632 17.25486407 +C 4.58668246 8.18519778 18.14798606 +C 5.07326451 7.14832112 17.13944612 +C 6.53911441 7.16326962 16.9271402 +H 3.50210596 8.1370621 18.24999673 +H 5.0284217 7.9671644 19.12957277 +H 4.87238577 9.19747821 17.85843792 +H 4.69687775 6.15724818 17.41050297 +H 7.18922238 7.57191827 17.7108138 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1571, +label = "CC=C[Pt] + vacantX <=> C#C + C[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.01633e-07,'m^2/(molecule*s)'), n=0.348357, Ea=(170.218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05967, dn = +|- 0.00746738, dEa = +|- 0.0470294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u0 p0 c0 {2,D} {8,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,T} {8,S} +7 *3 C u0 p0 c0 {6,T} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05537405 1.63201273 12.62481044 +Pt 2.85544897 1.63996254 12.63615148 +Pt 5.63188438 1.64552316 12.6674314 +Pt 1.41603538 4.07507225 12.56746487 +Pt 4.24840989 4.06509968 12.64804045 +Pt 7.05603801 4.07677769 12.61116807 +Pt 2.82196355 6.53125864 12.57630476 +Pt 5.64154948 6.50710249 12.62338481 +Pt 8.48020939 6.53672867 12.57490766 +Pt -0.00889982 -0.03671934 14.93581446 +Pt 2.79768195 -0.05556506 14.91446667 +Pt 5.65994336 -0.06823525 14.8977665 +Pt 1.38141923 2.4212016 14.86762983 +Pt 4.15433589 2.35491867 15.20171896 +Pt 7.13436026 2.42434975 15.04317523 +Pt 2.81510363 4.89981408 14.89216694 +Pt 5.66190193 4.91125572 15.06596336 +Pt 8.52720084 4.90864734 14.87219994 +C 3.68757322 2.62560471 17.4951877 +C 5.49560247 2.52296551 16.72924496 +C 6.27508619 3.69069913 16.55295875 +H 3.46394967 1.61266011 17.81220873 +H 4.19272574 3.19811903 18.27152235 +H 2.79961326 3.18269476 17.19825756 +H 5.80659024 1.74262446 17.41744593 +H 6.95554435 4.07043059 17.3133571 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1572, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91557e-05,'m^2/(molecule*s)'), n=-0.00480388, Ea=(116.299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00893, dn = +|- 0.00114603, dEa = +|- 0.00721769 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02684274 1.50508746 12.60712414 +Pt 2.82551958 1.50676944 12.6107426 +Pt 5.64400211 1.50695102 12.64430281 +Pt 1.40267317 3.9612422 12.59493632 +Pt 4.23903314 3.95969048 12.61601028 +Pt 7.05864849 3.96448566 12.61105132 +Pt 2.79247239 6.42166008 12.66849219 +Pt 5.649686 6.39193219 12.62162847 +Pt 8.5104736 6.42836075 12.6736919 +Pt -0.00239871 -0.24058797 14.94366854 +Pt 2.77638372 -0.24606241 14.9443917 +Pt 5.61749446 -0.3253656 15.15746733 +Pt 1.37750706 2.20377923 14.92621295 +Pt 4.16990853 2.17247382 15.01988108 +Pt 7.07446162 2.20343417 14.99989155 +Pt 2.7904741 4.63001341 14.92520269 +Pt 5.62231499 4.71439498 15.0943051 +Pt 8.47347392 4.64315445 14.92324083 +N 5.61973366 2.81529356 17.50329833 +C 5.59262982 3.05063471 16.18551779 +H 5.75968164 3.55273915 18.17974813 +H 5.6824319 1.83069304 17.78249064 +O 5.8673149 -0.06992048 16.99161794 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1573, +label = "CN[Pt] + O=C[Pt] <=> N=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51358e-15,'m^2/(molecule*s)'), n=2.40857, Ea=(301.632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12005, dn = +|- 0.0146072, dEa = +|- 0.0919956 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00439398 1.65893081 12.69683244 +Pt 2.85630066 1.66148545 12.5641499 +Pt 5.71129563 1.67516123 12.60240268 +Pt 1.44309203 4.11010309 12.56569554 +Pt 4.31060741 4.13055632 12.60958871 +Pt 7.08921121 4.1318583 12.67877801 +Pt 2.88544048 6.5823563 12.60038126 +Pt 5.68464699 6.54296541 12.69245913 +Pt 8.53133026 6.5676558 12.57417676 +Pt 0.09894532 0.07383089 15.10307067 +Pt 2.98705399 0.10878086 14.88319335 +Pt 5.76906019 0.06217829 14.90117815 +Pt 1.52567219 2.52457224 14.9236168 +Pt 4.30085273 2.51121598 14.86980103 +Pt 7.20960772 2.50977276 15.05254118 +Pt 2.90184758 4.94786043 14.8555371 +Pt 5.76590776 5.04841304 15.40765041 +Pt 8.63883633 4.9940241 14.90340535 +N 6.46781095 3.53064328 16.58938463 +C 3.86621801 5.93803663 18.02500584 +H 3.65061284 6.80044069 18.65213021 +H 2.99807698 5.4630155 17.56852758 +H 4.49366182 5.21169176 18.54043402 +H 7.20801363 3.87133218 17.21900296 +O 6.13350543 7.01033947 17.59153098 +C 5.34322809 6.41114929 16.88727673 +H 4.02621703 6.77583384 16.8165383 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1574, +label = "NC=[Pt] + N=[Pt] <=> N#[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80096e-13,'m^2/(molecule*s)'), n=1.7494, Ea=(178.839,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02922, dn = +|- 0.00371009, dEa = +|- 0.0233661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 *4 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01645554 1.64161879 12.64492362 +Pt 2.82239688 1.64861132 12.58155781 +Pt 5.66777451 1.64129718 12.64725089 +Pt 1.40768204 4.0985594 12.59443217 +Pt 4.24071067 4.0992456 12.59269976 +Pt 7.07282988 4.06850378 12.60931528 +Pt 2.8247729 6.55281039 12.6048718 +Pt 5.64197498 6.56993406 12.62334083 +Pt 8.50027132 6.5691284 12.62538288 +Pt 0.01425641 -0.00881597 15.03139837 +Pt 2.8164163 0.0281123 14.92817118 +Pt 5.61821103 -0.0111053 15.02956556 +Pt 1.40914073 2.46382761 14.9143298 +Pt 4.21951109 2.46190472 14.9041765 +Pt 7.05984682 2.61026413 15.08346385 +Pt 2.81534337 4.86907621 14.92636076 +Pt 5.65476801 4.93877988 14.9112785 +Pt 8.47361783 4.93629118 14.91859709 +N 6.06453686 2.81359723 17.8994355 +C 7.0871402 2.3296128 17.14385562 +H 6.22654924 3.27168737 18.78321317 +H 5.11591836 2.79688358 17.54953852 +H 8.0564475 2.50606389 17.61458798 +N -1.42914528 -0.13752967 16.35341555 +H -1.45722895 1.06428406 16.97288274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1575, +label = "[Pt]C=CC=[Pt] + CN[Pt] <=> [Pt]C=CC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20174e-05,'m^2/(molecule*s)'), n=-0.594815, Ea=(111.55,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00902, dn = +|- 0.00115682, dEa = +|- 0.00728561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01779156 1.62258203 12.65218412 +Pt 2.8247605 1.61925544 12.60817818 +Pt 5.67452797 1.64371843 12.62568128 +Pt 1.41644979 4.08955432 12.56767872 +Pt 4.2415901 4.08740172 12.57606924 +Pt 7.07441314 4.05580184 12.62038133 +Pt 2.85765156 6.54975273 12.62636724 +Pt 5.65985887 6.55743413 12.65162384 +Pt 8.467934 6.5465391 12.6100038 +Pt -0.05182635 -0.00252937 15.11151892 +Pt 2.8600751 -0.04371585 15.04306391 +Pt 5.63901199 -0.03319208 14.89151692 +Pt 1.4014494 2.47016117 14.88880621 +Pt 4.20159008 2.46136423 14.9014966 +Pt 6.99777848 2.46370989 15.10974927 +Pt 2.80508256 4.88149612 14.9201443 +Pt 5.62281471 4.88913594 14.88942107 +Pt 8.49558631 4.87251837 14.89225424 +C 7.75819949 1.28732042 17.69732754 +C 8.60488643 0.41749897 16.99265907 +C 6.98413883 2.23712109 17.0523617 +H 7.78953718 1.27408703 18.79033964 +H 6.38939882 2.93406254 17.64363478 +H 9.91862664 0.11301213 17.28139655 +N 2.70743017 0.05734985 17.13802039 +C 3.3446698 -0.97192909 17.98102067 +H 3.18086286 -0.7311564 19.03709818 +H 2.90097204 -1.94278906 17.76179633 +H 4.42117187 -1.03250611 17.79511845 +H 3.07684549 0.97349583 17.39716315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1576, +label = "CN=[Pt] + C=C=[Pt] <=> N#[Pt] + CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.53809e-08,'m^2/(molecule*s)'), n=0.907503, Ea=(270.474,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14702, dn = +|- 0.0176718, dEa = +|- 0.111296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,T} +11 *6 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01199961 1.63369882 12.63725516 +Pt 2.83882864 1.65100096 12.62796842 +Pt 5.64646955 1.63829227 12.60778946 +Pt 1.4280546 4.09997373 12.61352054 +Pt 4.23371262 4.10126783 12.64412916 +Pt 7.06384626 4.10019128 12.58083843 +Pt 2.83398775 6.54304178 12.61290948 +Pt 5.64017992 6.52782393 12.66911012 +Pt 8.48241716 6.55509099 12.59490694 +Pt 0.00018269 0.02376863 15.10860314 +Pt 2.8095542 0.01801093 14.93686308 +Pt 5.62335473 -0.01300747 14.96521888 +Pt 1.40213771 2.46887412 14.92723539 +Pt 4.17268278 2.44827443 15.03981726 +Pt 7.11739676 2.48513832 14.93073315 +Pt 2.7929971 4.91981537 15.07656801 +Pt 5.68138928 4.97324734 15.08579906 +Pt 8.48715294 4.9311297 14.88840959 +N 5.67428379 3.23290475 16.07687841 +C 6.12703337 1.83604251 17.92459602 +H 7.13531246 1.86260453 17.5574549 +H 5.36398266 1.27583199 17.42348649 +H 5.90846516 2.28429682 18.88757183 +C 11.15655724 6.61438102 17.66736902 +C 11.27049346 6.65017279 16.28649555 +H 12.04246103 6.69253848 18.2894632 +H 10.24552855 6.24466646 18.12652834 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1577, +label = "OC[Pt] + N[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94924e-12,'m^2/(molecule*s)'), n=1.11803, Ea=(232.049,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05391, dn = +|- 0.00676541, dEa = +|- 0.0426084 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03153006 1.61933504 12.61060768 +Pt 2.80195912 1.63115186 12.59188295 +Pt 5.62955929 1.63264048 12.60599975 +Pt 1.3836452 4.08321644 12.57150176 +Pt 4.23591803 4.09338547 12.63985414 +Pt 7.03239246 4.09174404 12.62723491 +Pt 2.81384467 6.54710762 12.62205018 +Pt 5.63560641 6.52240992 12.64893644 +Pt 8.46635131 6.53653679 12.59106715 +Pt -0.09877872 0.00264253 14.96246568 +Pt 2.80138977 0.01048892 14.96169155 +Pt 5.57087045 -0.00710008 14.94264923 +Pt 1.36697514 2.46034723 14.92140124 +Pt 4.16785188 2.42366308 14.93753363 +Pt 7.01943239 2.44561378 14.92974191 +Pt 2.73511966 4.87093107 14.91117701 +Pt 5.60789526 4.85854575 15.09376284 +Pt 8.45574221 4.89751975 14.91574797 +O 5.61978629 6.64297936 17.59842459 +C 5.62496648 4.92581471 17.05537106 +H 4.73832489 4.61175354 17.60634796 +H 6.55342029 4.69134323 17.57405536 +H 6.28761328 7.0076257 16.84928404 +N 8.59342904 -0.08007244 17.13517816 +H 7.86768429 -0.63683829 17.58938051 +H 8.62119944 0.84866223 17.56061719 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1578, +label = "O=CC=[Pt] + C[Pt] <=> C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.7201e-14,'m^2/(molecule*s)'), n=1.7588, Ea=(144.477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02455, dn = +|- 0.00312418, dEa = +|- 0.019676 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01865454 1.61757456 12.65325761 +Pt 2.83726899 1.62112926 12.56685079 +Pt 5.67509916 1.63755305 12.61438623 +Pt 1.41152674 4.08837957 12.58946641 +Pt 4.24571841 4.08171127 12.5804895 +Pt 7.07933972 4.07077025 12.61903958 +Pt 2.84437756 6.5417435 12.62663833 +Pt 5.63676192 6.54985318 12.64177142 +Pt 8.49012339 6.51100434 12.60265373 +Pt 0.02301164 0.0128063 15.11436876 +Pt 2.85502069 0.00425353 14.92193986 +Pt 5.64369887 -0.0142391 14.90211103 +Pt 1.46738425 2.45123248 14.86786789 +Pt 4.23427125 2.44544574 14.9068235 +Pt 7.06045012 2.44673109 15.03042979 +Pt 2.8462211 4.89426976 14.90758057 +Pt 5.65816644 4.89825118 14.90433603 +Pt 8.5100391 4.90696835 14.95977197 +O 8.46350966 4.48228373 17.28319263 +C 7.75695546 3.57644745 17.76108617 +C 7.14707374 2.45214846 17.04801208 +H 7.58102754 3.60514896 18.85070493 +H 6.25493089 2.07569916 17.55629186 +C -0.02556814 0.13960527 17.07521486 +H 0.91478393 0.28770038 17.60995478 +H -0.77453944 -0.44976004 17.60682452 +H -0.57871632 1.42956271 17.23471803 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1579, +label = "CO[Pt] + N[Pt] <=> CON + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26087e-11,'m^2/(molecule*s)'), n=0.945041, Ea=(104.467,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00353, dn = +|- 0.000454072, dEa = +|- 0.00285973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0210499 1.67444782 12.66885244 +Pt 2.82110997 1.64553558 12.57012715 +Pt 5.67849501 1.65677065 12.60509263 +Pt 1.43247375 4.10243012 12.58835695 +Pt 4.26035272 4.11159024 12.59522974 +Pt 7.08570504 4.09715626 12.6306507 +Pt 2.84741878 6.5630708 12.60047598 +Pt 5.66909017 6.54201866 12.62599549 +Pt 8.50379762 6.56450072 12.58164927 +Pt 0.05456418 0.04304863 14.95660648 +Pt 2.89172071 0.06817995 14.93595679 +Pt 5.70364846 0.03892948 14.92534143 +Pt 1.50530977 2.50928536 14.94801648 +Pt 4.253903 2.48148247 14.86286086 +Pt 7.19058348 2.48942664 15.01249427 +Pt 2.87013401 4.96396392 14.92445642 +Pt 5.70077257 5.00800951 14.95319369 +Pt 8.58154734 4.98850383 14.89431877 +O 5.84955419 4.31193485 17.16656955 +C 6.40777383 5.19412688 18.14808153 +H 7.43044906 5.49449636 17.89059591 +H 5.77278549 6.08541247 18.1440346 +H 6.3692438 4.72759171 19.13877009 +N 6.86240048 2.82885035 16.97142846 +H 6.24585094 2.18183118 17.46107034 +H 7.6734473 3.06641581 17.54249971 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1580, +label = "[Pt]=CCC=[Pt] + CO[Pt] <=> [Pt]=CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05713e-13,'m^2/(molecule*s)'), n=1.5167, Ea=(63.3557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02048, dn = +|- 0.00261132, dEa = +|- 0.016446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *4 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01492335 1.62466976 12.53680396 +Pt 2.84204224 1.67464221 12.61609747 +Pt 5.60946573 1.63504849 12.59106587 +Pt 1.38383322 4.12328642 12.67773515 +Pt 4.21687726 4.10295058 12.67876683 +Pt 7.0454686 4.0921761 12.60767326 +Pt 2.80781425 6.53295982 12.61562362 +Pt 5.6507708 6.51713706 12.62146093 +Pt 8.46774934 6.51793674 12.62433893 +Pt -0.02584847 0.00872173 14.90645808 +Pt 2.81575547 0.08430915 14.88410937 +Pt 5.59460234 0.00030301 14.92080309 +Pt 1.38593431 2.41845005 14.92802381 +Pt 4.30859146 2.44187081 15.16243515 +Pt 7.1047137 2.32745526 14.78774746 +Pt 2.62032559 4.92248358 15.01051834 +Pt 5.57222173 4.99233605 15.08320502 +Pt 8.3553744 4.82352273 15.10965595 +C 6.38965286 3.66725698 17.35451405 +C 5.08402857 3.62978188 16.57980894 +C 7.01355669 4.87178399 16.6287166 +H 6.22278313 3.88583117 18.41920318 +H 6.98178325 2.74283949 17.29135432 +H 3.95069837 4.26118738 17.09509648 +H 7.07902185 5.77327515 17.23993933 +O 3.01452004 4.98692214 17.16977108 +C 2.04475048 4.62830528 18.16288701 +H 2.54037603 4.63343815 19.13925769 +H 1.25486604 5.38287444 18.16260362 +H 1.606834 3.64209731 17.97281858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1581, +label = "CC=C[Pt] + OC=[Pt] <=> OC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15643e-10,'m^2/(molecule*s)'), n=0.518194, Ea=(125.252,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04347, dn = +|- 0.00548252, dEa = +|- 0.0345287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02383162 1.65311528 12.60922536 +Pt 2.82847701 1.65678302 12.61199189 +Pt 5.6544796 1.64204476 12.6058941 +Pt 1.40026777 4.09547644 12.57891061 +Pt 4.24875919 4.08199001 12.6833347 +Pt 7.04179817 4.08758403 12.65223503 +Pt 2.80931426 6.54992783 12.60375004 +Pt 5.64135926 6.51472001 12.60219877 +Pt 8.48871726 6.55055858 12.60646009 +Pt -7.885e-05 0.01380368 14.90827912 +Pt 2.77073998 0.0016987 14.88487498 +Pt 5.62012181 -0.0105392 15.02847389 +Pt 1.37067326 2.47350138 14.91940182 +Pt 4.19966934 2.5229335 15.02578593 +Pt 7.059346 2.46283674 15.06026201 +Pt 2.77318865 4.93965059 14.8991852 +Pt 5.63332195 4.9826853 15.21805629 +Pt 8.46356091 4.90796265 14.90234441 +C 3.52615397 4.7631869 18.28069267 +C 5.00194351 5.00697459 18.24023115 +C 5.8626688 5.11635428 17.22013346 +H 3.30545783 3.75315546 18.64834985 +H 3.03182075 5.46272405 18.96365768 +H 3.06231268 4.86251025 17.29342055 +H 5.4703407 5.0924366 19.22464531 +H 6.91100254 5.29419991 17.45342695 +O 6.03679785 1.39577183 17.6316801 +C 5.73505826 1.54513256 16.31120618 +H 4.49229913 2.12466503 16.62047954 +H 6.94522451 1.04480702 17.69565645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1582, +label = "C=C(C)[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.74037e-08,'m^2/(molecule*s)'), n=0.843376, Ea=(138.344,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04365, dn = +|- 0.00550469, dEa = +|- 0.0346684 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01936075 1.64015098 12.63499002 +Pt 2.82827808 1.63744136 12.58204818 +Pt 5.67243539 1.63783371 12.64626394 +Pt 1.41249728 4.09458929 12.59565508 +Pt 4.24063135 4.0928002 12.59342984 +Pt 7.07399438 4.06834768 12.61375308 +Pt 2.82545681 6.55186148 12.60525956 +Pt 5.64792258 6.5608262 12.61708662 +Pt 8.4989517 6.55610922 12.62559376 +Pt 0.00370567 -0.02041816 15.03057937 +Pt 2.81681216 0.00893261 14.93526995 +Pt 5.62161686 -0.01547367 15.04845648 +Pt 1.41456542 2.45861387 14.89306736 +Pt 4.21966438 2.45847025 14.90106293 +Pt 7.05329023 2.5306672 15.10308312 +Pt 2.82004944 4.88761773 14.9333047 +Pt 5.65740269 4.92344029 14.91144788 +Pt 8.47079613 4.91700589 14.92730328 +C 5.76723321 2.65433498 17.97463979 +C 8.26726151 2.75737351 17.78178071 +C 7.06817741 2.36680684 17.25907531 +H 5.9105568 2.58287256 19.05760328 +H 4.98502769 1.9478721 17.68727498 +H 5.40938008 3.65930576 17.73177073 +H 8.32046301 3.38319315 18.67148413 +H 9.21708174 2.43384657 17.36454556 +O 6.06391454 -1.45749934 18.25175424 +C 7.06628966 -1.13132695 17.63076777 +C 7.0634639 -0.23607567 16.43293453 +H 8.08307652 -1.40914443 17.97510967 +H 7.13098836 1.02318118 16.97088224 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1583, +label = "[Pt]C=CC=[Pt] + NN[Pt] <=> [Pt]C=CC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95437e-13,'m^2/(molecule*s)'), n=1.42923, Ea=(86.1437,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01233, dn = +|- 0.00157851, dEa = +|- 0.00994142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01811407 1.61768749 12.61231683 +Pt 2.82798166 1.60693825 12.59751392 +Pt 5.66840976 1.61553578 12.61263833 +Pt 1.3887167 4.09353 12.62449734 +Pt 4.26775581 4.09142337 12.6294335 +Pt 7.07385437 4.05438073 12.65751816 +Pt 2.82579101 6.51287475 12.57619398 +Pt 5.67901733 6.50497982 12.62589504 +Pt 8.47130021 6.50216599 12.62232706 +Pt 0.00606182 -0.10630509 14.88167589 +Pt 2.82259021 0.11501642 14.97055411 +Pt 5.63449806 -0.10883519 14.88703643 +Pt 1.40252647 2.45749926 14.89607911 +Pt 4.25053806 2.45943557 14.90683702 +Pt 7.06810679 2.23035994 15.06518084 +Pt 2.82478654 4.8573957 14.94160297 +Pt 5.68758839 4.83209555 15.11209189 +Pt 8.46028645 4.81603077 15.10970997 +C 7.03808093 3.61270601 17.54613545 +C 7.08113515 4.72555353 16.63183233 +C 7.02022649 2.34862754 17.04245039 +H 7.00678297 3.80999557 18.61989995 +H 6.97095943 1.45916803 17.66762982 +H 7.10362271 6.05639646 17.08795056 +N 1.81496776 0.46584783 17.89090073 +N 2.84712399 -0.05954511 17.07784314 +H 1.79990838 1.48423569 17.81443189 +H 0.93235068 0.11939579 17.51230607 +H 3.73150341 0.30316762 17.43756002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1584, +label = "CO[Pt] + CN=[Pt] <=> N#[Pt] + COC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16592e-13,'m^2/(molecule*s)'), n=1.67182, Ea=(223.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11243, dn = +|- 0.0137275, dEa = +|- 0.0864555 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 *3 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00234419 1.63186984 12.61643988 +Pt 2.83056326 1.62847016 12.59966137 +Pt 5.68940857 1.64091859 12.62719861 +Pt 1.4156296 4.07923219 12.61312121 +Pt 4.24568115 4.08892674 12.58430147 +Pt 7.08430003 4.05911954 12.63524333 +Pt 2.84214453 6.54252646 12.61566349 +Pt 5.66702416 6.54030626 12.60365477 +Pt 8.47024416 6.54974136 12.614782 +Pt -0.06817346 -0.06000729 14.99323895 +Pt 2.88999144 -0.03415346 15.06162103 +Pt 5.64680152 -0.0262514 14.91725784 +Pt 1.43729695 2.53970773 14.97839002 +Pt 4.2676667 2.46927878 14.89015996 +Pt 7.0730785 2.45361343 15.04908641 +Pt 2.83758432 4.90041727 14.93422842 +Pt 5.65907944 4.87886887 14.90042963 +Pt 8.50821869 4.92830682 14.9267384 +O 7.38553592 2.39307043 17.11323701 +C 6.28740871 1.9965266 17.92300576 +H 6.5825436 2.10643334 18.97521187 +H 5.42512837 2.65071328 17.74503743 +H 5.98398185 0.95614549 17.7410927 +N 1.36424706 0.84856643 15.97089309 +C 0.73701284 1.48614734 18.40520967 +H 1.78721774 1.37346454 18.19365028 +H 0.39257732 2.42857428 18.79615588 +H 0.14597015 0.59562065 18.55041274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1585, +label = "CC(O)[Pt] + [Pt] <=> CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03944e-09,'m^2/(molecule*s)'), n=0.807202, Ea=(92.392,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01094, dn = +|- 0.00140175, dEa = +|- 0.0088282 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00065061 1.63306708 12.61907038 +Pt 2.83930652 1.6302185 12.58654321 +Pt 5.67358916 1.63766743 12.61674147 +Pt 1.41853919 4.09064293 12.59460451 +Pt 4.25068255 4.08791544 12.59939254 +Pt 7.07698118 4.04826017 12.66739582 +Pt 2.83996871 6.54169627 12.60043675 +Pt 5.66261017 6.53632388 12.60154561 +Pt 8.4868603 6.52955158 12.58279418 +Pt 0.02004538 -0.00176602 14.96772433 +Pt 2.83572417 0.00977318 14.93576421 +Pt 5.64027606 -0.01795565 14.89291192 +Pt 1.4599318 2.47111923 14.90277057 +Pt 4.24392265 2.46181692 14.92281035 +Pt 7.09243115 2.49032456 15.07410801 +Pt 2.84093623 4.9128984 14.93050081 +Pt 5.65351634 4.93565693 14.93834254 +Pt 8.51169016 4.93307704 14.93128505 +O 8.47945322 2.60737558 18.00304391 +C 6.5229222 1.1394499 18.2434525 +C 7.22081649 2.29439061 17.55381394 +H 5.54988302 0.9541371 17.78704539 +H 6.37666704 1.41432427 19.29472129 +H 7.10671583 0.2168428 18.19987317 +H 6.63447128 3.20659639 17.51693039 +H 9.01085411 1.8001142 18.10314299 +H 7.53794128 1.41213302 16.25836822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1586, +label = "O=CC=[Pt] + O[Pt] <=> O=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.65629e-11,'m^2/(molecule*s)'), n=0.53677, Ea=(139.098,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02611, dn = +|- 0.00332017, dEa = +|- 0.0209104 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01545859 1.61420335 12.61596128 +Pt 2.83002348 1.62980745 12.57496523 +Pt 5.66965115 1.61292899 12.61479478 +Pt 1.38929873 4.08584426 12.64755384 +Pt 4.26530628 4.08690188 12.64311199 +Pt 7.07680678 4.0407694 12.62314705 +Pt 2.83071676 6.51477268 12.59032586 +Pt 5.66195504 6.51595493 12.58273071 +Pt 8.49123503 6.51230964 12.58570647 +Pt 0.00179334 -0.07292806 14.91005243 +Pt 2.82635868 0.0009363 14.87354665 +Pt 5.65339791 -0.07469696 14.90607851 +Pt 1.42542352 2.37326113 14.92452417 +Pt 4.21773912 2.37726948 14.92520514 +Pt 7.0787583 2.31187056 15.05556937 +Pt 2.82264934 4.84413466 14.93467896 +Pt 5.60030729 4.81178323 14.94686478 +Pt 8.54408776 4.81000856 14.96500803 +O 6.0004219 1.77801774 19.02120987 +C 5.8959764 2.16554542 17.86600933 +C 7.06411933 2.57093567 17.0678494 +H 4.89283889 2.25925496 17.38148663 +H 8.01229983 2.33964496 17.55964853 +O 7.06417515 5.07197892 16.45429641 +H 7.02632677 3.9724143 16.93496432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1587, +label = "[Pt]=CCC=[Pt] + CN[Pt] <=> [Pt]=CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.27074e-05,'m^2/(molecule*s)'), n=-0.599344, Ea=(93.1641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00759, dn = +|- 0.000973844, dEa = +|- 0.00613324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *4 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0131654 1.61160248 12.63664378 +Pt 2.82878682 1.62490386 12.57863536 +Pt 5.6795913 1.62339607 12.64133759 +Pt 1.40268373 4.06408726 12.5628531 +Pt 4.27358669 4.07862404 12.625734 +Pt 7.05837072 4.08720417 12.61962389 +Pt 2.82716152 6.5299297 12.61571715 +Pt 5.63194411 6.52449508 12.68443482 +Pt 8.50195265 6.55452594 12.61784686 +Pt -0.06899933 -0.0712698 15.11914745 +Pt 2.82847436 -0.0115548 14.93480868 +Pt 5.64213869 -0.08825918 15.07061813 +Pt 1.42775421 2.39499595 14.92091489 +Pt 4.21686419 2.389826 14.92478496 +Pt 7.09101576 2.44126715 14.97558544 +Pt 2.79740445 4.7835 14.85520352 +Pt 5.62912136 4.9421189 15.09727381 +Pt 8.50450052 4.88855476 14.87811993 +C 6.97886579 1.06842482 17.55460522 +C 6.89938006 2.36459036 16.84932662 +C 7.00146527 -0.12295173 16.6145152 +H 7.88988288 1.09253346 18.18218268 +H 6.1410198 0.98670654 18.27023849 +H 6.4729473 3.60680962 17.22469184 +H 6.9500013 -1.07336745 17.14560298 +N 5.92205102 4.76844616 17.18306479 +C 4.81736171 4.83634983 18.15426104 +H 4.45361684 5.85434161 18.29334506 +H 3.99612226 4.20051697 17.82199734 +H 5.17616572 4.46786333 19.12395506 +H 6.62412203 5.46794347 17.42825461 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1588, +label = "C=[Pt] + O[Pt] <=> C#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0417e-14,'m^2/(molecule*s)'), n=1.64563, Ea=(42.6212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01611, dn = +|- 0.00205955, dEa = +|- 0.012971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01346936 1.64310246 12.6186167 +Pt 2.82988695 1.64481609 12.61948821 +Pt 5.65335356 1.63037537 12.61529606 +Pt 1.40797487 4.08190431 12.59816541 +Pt 4.23604505 4.07981061 12.60771782 +Pt 7.071609 4.07992132 12.60445556 +Pt 2.81035895 6.54318679 12.61770342 +Pt 5.6542279 6.52086374 12.59158642 +Pt 8.50117475 6.54339585 12.62260165 +Pt 0.00292114 -0.00210699 14.91898327 +Pt 2.78598855 -0.0007665 14.91413743 +Pt 5.63661544 -0.06176754 14.97046652 +Pt 1.39813785 2.45073093 14.94529098 +Pt 4.18530648 2.46750976 15.00559956 +Pt 7.10494724 2.46045072 14.99478593 +Pt 2.80544592 4.89805265 14.92585567 +Pt 5.6441281 4.93999532 14.95515003 +Pt 8.4817405 4.89062514 14.92202801 +C 5.65461373 2.88321132 16.3499203 +H 5.67577809 3.69827683 17.08898414 +H 5.63400048 1.69049147 16.91073088 +O 5.56855596 0.36928952 17.0708398 +H 6.40194405 0.05516171 17.46156858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1589, +label = "[Pt]CCC=[Pt] + [Pt]N=O <=> [Pt]CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26294e-07,'m^2/(molecule*s)'), n=0.395047, Ea=(132.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01109, dn = +|- 0.00142074, dEa = +|- 0.00894781 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01126863 1.61672126 12.64143741 +Pt 2.84253652 1.62046705 12.58176344 +Pt 5.69565262 1.61709348 12.63953741 +Pt 1.44130855 4.07709242 12.61528841 +Pt 4.2402696 4.07707509 12.61719891 +Pt 7.08802895 4.06029076 12.58520112 +Pt 2.84033362 6.51873429 12.63848362 +Pt 5.64512744 6.54922754 12.62700849 +Pt 8.52480175 6.55079056 12.62204526 +Pt 0.02425802 -0.05114419 15.09432601 +Pt 2.84673354 -0.04328442 14.92970823 +Pt 5.67049263 -0.05124789 15.05853403 +Pt 1.43505539 2.3682008 14.89607894 +Pt 4.27754044 2.3625826 14.90352863 +Pt 7.10394724 2.52206865 15.12359706 +Pt 2.88160808 4.73758475 15.02485818 +Pt 5.70423563 4.88023685 14.88704056 +Pt 8.49820783 4.88110686 14.88053618 +C 7.04523423 1.09525398 17.66280368 +C 7.15045802 2.56139465 17.22123219 +C 7.07345788 0.22186333 16.43271143 +H 7.87610221 0.81485117 18.32324396 +H 6.10699088 0.91400332 18.20088661 +H 8.09639755 3.01837479 17.50880478 +H 6.30908433 3.16644108 17.55589464 +H 6.95743669 -1.20860958 17.13798537 +O 3.56200806 4.49128972 17.88552627 +N 2.83059711 5.01818841 17.06343352 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1590, +label = "CC(O)[Pt] + O[Pt] <=> CC(O)=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33811e-17,'m^2/(molecule*s)'), n=1.56589, Ea=(25.5913,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01301, dn = +|- 0.00166534, dEa = +|- 0.0104883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01023359 1.64736194 12.64528193 +Pt 2.84638783 1.64406039 12.57896113 +Pt 5.68807313 1.65652595 12.62078481 +Pt 1.42229569 4.09899177 12.58225846 +Pt 4.25780195 4.10023841 12.58943251 +Pt 7.08788413 4.06618502 12.63570412 +Pt 2.84160853 6.55300767 12.60297719 +Pt 5.64910159 6.56627609 12.62653151 +Pt 8.49156275 6.54466562 12.57243461 +Pt 0.05779698 0.00336126 14.96599314 +Pt 2.8848325 0.03834271 14.9201187 +Pt 5.66492489 0.03283518 14.88571636 +Pt 1.4636913 2.49529994 14.89490597 +Pt 4.26136032 2.4829236 14.91054931 +Pt 7.096604 2.54643909 15.15447055 +Pt 2.84848629 4.91703731 14.91024534 +Pt 5.69227323 4.92909925 14.9121531 +Pt 8.53205119 4.96215188 14.91358752 +O 8.21324133 3.35278137 17.76010057 +C 5.98671835 2.72506598 18.07236882 +C 7.23455526 2.5526406 17.24979662 +H 5.19499604 2.05387317 17.7441796 +H 5.63449967 3.76143464 18.00047367 +H 6.21955543 2.52887943 19.12547504 +H 7.70368882 1.28789517 17.14768511 +H 9.02722948 3.24313328 17.22477306 +O 8.3278035 0.18790348 17.09196015 +H 7.7148067 -0.51472401 17.37154151 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1591, +label = "CC(O)=[Pt] + CC=[Pt] <=> CC#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18258e-11,'m^2/(molecule*s)'), n=0.199897, Ea=(72.2136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04902, dn = +|- 0.00616607, dEa = +|- 0.0388338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02055909 1.62217696 12.65662868 +Pt 2.83149287 1.62961892 12.58106219 +Pt 5.67923729 1.62337366 12.65371869 +Pt 1.40431576 4.07347215 12.5796718 +Pt 4.25357027 4.07628393 12.57727739 +Pt 7.0755561 4.06666248 12.60823763 +Pt 2.82885593 6.54233743 12.6187186 +Pt 5.63696412 6.56305942 12.63358437 +Pt 8.51419158 6.56108066 12.63438527 +Pt -0.01452831 -0.06175963 15.11909629 +Pt 2.82617897 -0.00589693 14.93555746 +Pt 5.66736343 -0.05354521 15.11459852 +Pt 1.41444688 2.41780052 14.9085711 +Pt 4.23975496 2.41918581 14.89776807 +Pt 7.06979163 2.56568298 15.0946404 +Pt 2.82579935 4.81455652 14.87082561 +Pt 5.65826173 4.91434079 14.90320149 +Pt 8.49069824 4.9146658 14.90418569 +O 8.29039021 2.68040447 17.77813779 +C 5.94272163 2.70488589 18.00671855 +C 7.12943306 2.34951112 17.14293066 +H 5.78963196 3.78776732 17.97322777 +H 5.03739165 2.21406151 17.64955429 +H 6.14391686 2.41485115 19.04364319 +H 9.04035055 2.56809128 17.14720588 +C 7.04683486 -0.99613025 17.81893689 +C 7.06794645 -0.19289744 16.53598507 +H 6.92392753 -0.34139743 18.68870115 +H 6.21559156 -1.70675236 17.80839269 +H 7.98319144 -1.548013 17.93917265 +H 7.09490024 1.09327758 17.01860774 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1592, +label = "[Pt]C=N + C#[Pt] <=> C$[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.04805e-07,'m^2/(molecule*s)'), n=0.489657, Ea=(218.541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0103, dn = +|- 0.00132046, dEa = +|- 0.00831625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00647615 1.63787901 12.61690269 +Pt 2.81517564 1.66936386 12.65478524 +Pt 5.69479382 1.65788407 12.65464146 +Pt 1.42494668 4.07928686 12.61073871 +Pt 4.26386205 4.09647377 12.58400353 +Pt 7.09415073 4.08254844 12.61047087 +Pt 2.83399089 6.55405872 12.60498536 +Pt 5.67154376 6.55462288 12.60234596 +Pt 8.52546103 6.59015513 12.60050714 +Pt 0.1158292 -0.07303512 14.96681907 +Pt 2.85504929 0.0098593 14.93400353 +Pt 5.57913755 -0.0069529 15.06604313 +Pt 1.4593766 2.49442321 15.05014345 +Pt 4.26328929 2.50089785 14.92630607 +Pt 7.13112437 2.57361917 15.10182409 +Pt 2.86476089 4.90271253 14.8902529 +Pt 5.69029515 4.91486341 14.91876657 +Pt 8.50497859 4.98815152 14.87363436 +N 9.26744728 2.59827961 16.98700825 +C 7.92926977 2.55719117 17.08605442 +H 7.40124015 3.14841495 17.83671226 +H 9.78000927 3.1598001 17.66171235 +C -1.35157884 0.68737838 15.94789304 +H -0.97081932 1.36023011 17.17790782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1593, +label = "[Pt]C=N + C=[Pt] <=> C#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.12116e-08,'m^2/(molecule*s)'), n=0.695505, Ea=(187.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0204, dn = +|- 0.00260176, dEa = +|- 0.0163858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02952268 1.64051213 12.6121713 +Pt 2.8268118 1.60908114 12.57308992 +Pt 5.6395158 1.60258474 12.60347566 +Pt 1.39917737 4.09450881 12.61139533 +Pt 4.22923077 4.08361017 12.57868872 +Pt 7.07207114 4.1362166 12.55777665 +Pt 2.82199857 6.5493053 12.64889381 +Pt 5.6376569 6.58056996 12.62806558 +Pt 8.53688798 6.50210878 12.7881878 +Pt 0.04146065 -0.00040063 15.08720894 +Pt 2.844299 -0.00517714 14.97570798 +Pt 5.69384972 0.01921416 15.24021903 +Pt 1.43990094 2.42012449 14.85575776 +Pt 4.19393144 2.43815142 14.90171297 +Pt 6.95217375 2.58050565 14.84016733 +Pt 2.81380989 4.86604041 14.92502508 +Pt 5.60546678 4.95496752 14.87341404 +Pt 8.4883988 4.85876049 15.16743498 +N 8.07292032 3.89144085 17.00464925 +C 7.14146067 2.93026521 16.86774507 +H 6.24740268 2.96385047 17.49783235 +H 7.95509911 4.5260266 17.79250405 +C 7.20842446 0.22662711 16.51393578 +H 7.22092029 -0.2311647 17.50960551 +H 7.43790509 1.66292309 16.93799942 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1594, +label = "O=C(O)[Pt] + O=C(O)[Pt] <=> O=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75532e-16,'m^2/(molecule*s)'), n=1.39676, Ea=(148.942,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06106, dn = +|- 0.00763587, dEa = +|- 0.0480905 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02004285 1.63956347 12.61975051 +Pt 2.83065121 1.62581018 12.57607112 +Pt 5.67791983 1.63874826 12.62848683 +Pt 1.41288929 4.07872429 12.58720734 +Pt 4.26067121 4.08463967 12.62058408 +Pt 7.06282166 4.05910292 12.66614033 +Pt 2.82993928 6.52721681 12.58398618 +Pt 5.66734446 6.50203442 12.60609823 +Pt 8.49164291 6.52396438 12.58053943 +Pt 0.00892483 -0.04089787 14.87855589 +Pt 2.82377818 -0.01621635 14.90343644 +Pt 5.64080995 -0.03957609 14.89788838 +Pt 1.42926328 2.43032011 14.90758557 +Pt 4.20867469 2.42851351 14.90302438 +Pt 7.07719124 2.42025556 15.11163052 +Pt 2.82181334 4.88137168 14.91087057 +Pt 5.64184295 4.89464359 15.1344984 +Pt 8.49299288 4.89707777 14.90934232 +O 5.60524408 3.27303064 17.58114745 +O 7.54837214 1.74478565 17.97729079 +C 7.06939547 2.25342971 17.03871252 +H 5.58251316 3.21275573 18.55788271 +O 4.51568066 5.3672077 17.78787754 +O 6.81679688 5.43816883 17.67346214 +C 5.75378683 4.96451678 17.28827719 +H 4.66761665 6.23113723 18.21240004 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1595, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3406e-20,'m^2/(molecule*s)'), n=2.31418, Ea=(70.9126,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04121, dn = +|- 0.00520299, dEa = +|- 0.0327683 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00347013 1.6646605 12.65239559 +Pt 2.82492519 1.62401783 12.5391138 +Pt 5.73343399 1.6330641 12.61185844 +Pt 1.48149531 4.10673987 12.61296512 +Pt 4.28751463 4.13788221 12.58891427 +Pt 7.13429601 4.080225 12.6716918 +Pt 2.84211322 6.53230775 12.71669616 +Pt 5.70493238 6.5101126 12.62291731 +Pt 8.55978556 6.56793764 12.62373441 +Pt 0.13649687 0.03485725 14.88963651 +Pt 2.92848424 0.05586072 14.90954033 +Pt 5.75334706 0.05267671 15.1950037 +Pt 1.48758244 2.47727127 14.92282587 +Pt 4.24302112 2.45558493 14.71979432 +Pt 7.26073587 2.47757919 15.38711895 +Pt 2.9374013 4.95761469 15.2652782 +Pt 5.87839375 4.99991843 15.11968078 +Pt 8.68924987 4.98490264 14.88801796 +C 5.219166 3.49190042 17.25297403 +C 6.56350482 3.88969669 16.74108944 +C 4.37953209 3.86816732 16.09379813 +H 4.90613183 3.77557054 18.26220359 +H 7.29113631 4.30776688 17.43396986 +C 6.94206938 0.71780581 17.99681935 +C 6.3225101 1.1801975 16.70540562 +H 7.20400878 1.5715493 18.63254728 +H 6.23364549 0.08296359 18.53996032 +H 7.85298896 0.14353677 17.80665925 +H 5.37556 2.14875998 17.18421741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1596, +label = "CCO[Pt] + O=[Pt] <=> CO[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33418e-11,'m^2/(molecule*s)'), n=0.683039, Ea=(226.504,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10634, dn = +|- 0.0130197, dEa = +|- 0.0819979 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0111008 1.65962714 12.58006979 +Pt 2.80527944 1.65941548 12.58482411 +Pt 5.63647832 1.65195624 12.58366301 +Pt 1.40794078 4.07133034 12.64310567 +Pt 4.2375458 4.11330182 12.62085899 +Pt 7.04931727 4.11905278 12.60747647 +Pt 2.84170474 6.56511026 12.65223035 +Pt 5.63324101 6.53194839 12.64452752 +Pt 8.49781028 6.54509629 12.55234711 +Pt -0.13700265 0.08894895 14.95618224 +Pt 2.85959619 0.04051808 14.83478192 +Pt 5.58243956 0.05870829 14.93571992 +Pt 1.35820078 2.56650646 15.02859951 +Pt 4.1736714 2.50023392 14.90905825 +Pt 6.96895024 2.53895996 14.8726196 +Pt 2.75191889 4.96516055 14.93846447 +Pt 5.59402392 4.98773713 15.04456873 +Pt 8.44819524 4.98499227 14.92120579 +O 5.48725747 4.70097259 17.21799303 +C 6.18600985 5.32575544 18.08865455 +C 5.58403009 7.35820216 17.85677169 +H 5.84848117 5.24261069 19.12734561 +H 7.24920426 5.52118882 17.91326128 +H 5.92157469 7.98366173 18.67467464 +H 4.56875463 7.0030777 17.86525694 +H 6.2400465 7.24532464 17.00379974 +O 0.4778917 1.37697379 16.46320024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1597, +label = "OC#[Pt] + C#[Pt] <=> C=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55117e-10,'m^2/(molecule*s)'), n=1.75009, Ea=(158.939,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02086, dn = +|- 0.00266016, dEa = +|- 0.0167536 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,T} +4 *2 O u0 p2 c0 {5,S} {6,S} +5 *1 C u0 p0 c0 {4,S} {7,T} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *6 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02924466 1.63416802 12.59829826 +Pt 2.86568466 1.64547527 12.60316138 +Pt 5.67969819 1.64544079 12.61259447 +Pt 1.43758899 4.10076901 12.58404395 +Pt 4.2771741 4.10818901 12.61893756 +Pt 7.09278796 4.08915152 12.64675302 +Pt 2.84670503 6.55910549 12.623204 +Pt 5.66606305 6.53106741 12.66799313 +Pt 8.53048153 6.56290588 12.62376101 +Pt 0.06228243 0.03311877 15.03103291 +Pt 2.86373443 0.02143944 14.92978805 +Pt 5.6567858 0.00143842 15.08511439 +Pt 1.48224445 2.49974894 14.90799207 +Pt 4.23164795 2.48234615 14.98137739 +Pt 7.18970162 2.51633865 14.9700614 +Pt 2.8336175 4.92934797 14.91588536 +Pt 5.688538 4.99326574 15.15695453 +Pt 8.55900065 4.96226033 14.91734233 +O 5.81469683 2.90050055 17.39709815 +C 5.58039888 3.31684425 16.22379936 +H 6.40377377 1.82180051 17.05681522 +C 7.06724832 0.80893227 16.28343384 +H 7.48730134 0.40516219 17.22158315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1598, +label = "C=CO[Pt] + N[Pt] <=> NOC=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86359e-09,'m^2/(molecule*s)'), n=0.0242454, Ea=(83.5846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00378, dn = +|- 0.000485496, dEa = +|- 0.00305764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01293412 1.63060685 12.58178754 +Pt 2.83713923 1.64330647 12.65153839 +Pt 5.63856433 1.63658221 12.62000046 +Pt 1.39699126 4.08313435 12.59368163 +Pt 4.23048156 4.06164945 12.6377226 +Pt 7.05891247 4.08631008 12.59524512 +Pt 2.81762775 6.53608389 12.5819114 +Pt 5.64428452 6.53684027 12.58836222 +Pt 8.47337995 6.53672964 12.5968172 +Pt -0.04986813 0.00228498 14.92866492 +Pt 2.76735594 -0.02642098 14.93164455 +Pt 5.63030156 -0.01740205 14.91271839 +Pt 1.33035891 2.45480362 14.92531717 +Pt 4.16633957 2.4547578 15.04375651 +Pt 7.05481791 2.44783555 14.9075136 +Pt 2.76141012 4.9329792 14.91071771 +Pt 5.62533546 4.92884017 14.91981732 +Pt 8.44642938 4.90679775 14.92638129 +O 4.88216295 4.15992549 17.92624126 +C 5.81317347 3.90517128 18.80853546 +C 7.08715521 4.38931717 18.7153731 +H 5.52260192 3.32602153 19.69548055 +H 7.7725988 4.27399661 19.54555326 +H 7.39646636 4.97663106 17.85954786 +N 4.23431939 2.46013805 17.02268428 +H 3.34673628 2.49545561 17.51730402 +H 4.88267412 1.814879 17.4705057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1599, +label = "C=C(C)[Pt] + C$[Pt] <=> C=C=[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01021e-06,'m^2/(molecule*s)'), n=0.216979, Ea=(162.91,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05174, dn = +|- 0.00649992, dEa = +|- 0.0409363 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00145358 1.61912939 12.60603799 +Pt 2.83206254 1.62743879 12.60315574 +Pt 5.6623871 1.61933363 12.60636827 +Pt 1.40384929 4.07699191 12.58568496 +Pt 4.25919121 4.07719878 12.58476484 +Pt 7.07879444 4.11376728 12.57098361 +Pt 2.83081555 6.53345983 12.61570673 +Pt 5.63672132 6.56053864 12.6706546 +Pt 8.51945637 6.56003554 12.67121015 +Pt 0.01927903 -0.05491784 15.07733563 +Pt 2.83308952 -0.02607284 14.96632085 +Pt 5.64607124 -0.05645229 15.08159625 +Pt 1.41856493 2.41990286 14.92813206 +Pt 4.24673651 2.42047923 14.92967541 +Pt 7.0797433 2.50917915 14.85450721 +Pt 2.83101651 4.80551206 14.87530216 +Pt 5.66834614 4.86902855 14.94736861 +Pt 8.48964266 4.86881212 14.9475379 +C 7.11977534 -0.92464322 17.92205948 +C 7.07009172 1.84025936 18.60374324 +C 7.07457031 1.01787059 17.57791705 +H 6.25928095 -0.86008709 18.5859419 +H 8.08311798 -0.91674491 18.42541587 +H 7.02621592 -1.80822592 17.28597836 +H 7.04993456 1.49136583 19.62764139 +H 7.07705151 2.90664872 18.40750416 +C 7.08134257 0.20623517 16.5151541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1600, +label = "NN[Pt] + O[Pt] <=> NN=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09923e-20,'m^2/(molecule*s)'), n=2.42602, Ea=(-33.4979,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02366, dn = +|- 0.00301244, dEa = +|- 0.0189723 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00820441 1.6115861 12.57383024 +Pt 2.82391226 1.62568551 12.58958968 +Pt 5.63958004 1.61232161 12.57320151 +Pt 1.38487262 4.10093589 12.64317881 +Pt 4.27040209 4.11141313 12.65966863 +Pt 7.07510856 4.0675266 12.60455417 +Pt 2.82356683 6.5236514 12.58601486 +Pt 5.67050541 6.52080541 12.63028832 +Pt 8.47302633 6.51593034 12.6281958 +Pt -0.028968 -0.05612277 14.91043406 +Pt 2.81897961 0.09306741 14.93135214 +Pt 5.65439319 -0.05888852 14.90673605 +Pt 1.37604166 2.44151783 14.92288063 +Pt 4.23556489 2.4367387 14.91404326 +Pt 7.0639452 2.31448726 14.85618399 +Pt 2.79463591 4.86913927 14.95486801 +Pt 5.64330783 4.80607829 15.04716367 +Pt 8.44470731 4.8189427 15.07329546 +N 6.93143413 4.00166505 17.61753049 +N 6.98054892 4.9261661 16.63020689 +H 7.52256944 4.22265679 18.41437259 +H 6.94380736 3.02522363 17.31815336 +H 7.02544344 6.1232619 17.04842724 +O 2.87230121 -0.02956141 17.11144259 +H 2.03524462 0.3524115 17.41734732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1601, +label = "O=CC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.6742e-08,'m^2/(molecule*s)'), n=0.850179, Ea=(96.7523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04197, dn = +|- 0.00529709, dEa = +|- 0.0333609 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0284385 1.6408296 12.64333547 +Pt 2.81151054 1.61364236 12.58998731 +Pt 5.67300199 1.6489206 12.61780742 +Pt 1.42721281 4.08573191 12.57021593 +Pt 4.25393374 4.08656417 12.62895024 +Pt 7.07589576 4.09587076 12.61770849 +Pt 2.80718849 6.56003512 12.63556921 +Pt 5.67180382 6.510547 12.67677413 +Pt 8.49426557 6.56472985 12.61579951 +Pt 0.03626182 -0.00417448 14.95024466 +Pt 2.76401788 -0.0621422 15.07318577 +Pt 5.78194162 0.03653739 15.04305482 +Pt 1.42985077 2.47598471 14.90987425 +Pt 4.1862844 2.47385571 14.90990923 +Pt 7.19712878 2.52357127 15.05597294 +Pt 2.8543674 4.93019341 14.91978715 +Pt 5.66751291 4.87253101 15.1355012 +Pt 8.59618128 4.9535175 14.85765327 +O 5.24895995 3.35369277 18.71702005 +C 5.63097391 3.02650119 17.64082519 +C 6.49427716 3.65806897 16.61714475 +H 5.2462131 1.84154361 17.20409444 +H 7.25248229 4.22063454 17.17534661 +O 3.1172034 0.04988317 18.03229578 +C 3.50646724 0.34383368 16.94162927 +C 4.60205124 1.06350952 16.31102305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1602, +label = "N[Pt] + C=[Pt] <=> C#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.41403e-08,'m^2/(molecule*s)'), n=0.701108, Ea=(76.1894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02471, dn = +|- 0.00314536, dEa = +|- 0.0198094 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02857579 1.64350162 12.62602398 +Pt 2.82252284 1.63885449 12.60505074 +Pt 5.65659522 1.63746188 12.63120959 +Pt 1.40508758 4.08735473 12.59597637 +Pt 4.22610806 4.06942414 12.62263171 +Pt 7.06479813 4.06710707 12.62611785 +Pt 2.80032491 6.53863913 12.62258015 +Pt 5.65392332 6.54076904 12.58059947 +Pt 8.4870126 6.53906844 12.60561298 +Pt -0.0213572 -0.02568792 14.91658871 +Pt 2.75362728 -0.03419053 14.92347536 +Pt 5.63624842 -0.03840102 15.01774172 +Pt 1.40101837 2.45559399 14.91996108 +Pt 4.19329988 2.45878459 15.01696432 +Pt 7.11870492 2.48607304 15.02010834 +Pt 2.80686595 4.89846966 14.94127598 +Pt 5.62057091 4.91438504 14.91657336 +Pt 8.47936553 4.90450042 14.91945878 +N 6.83632016 2.31993238 17.07270997 +H 6.77970901 3.23397862 17.5211124 +H 7.5892624 1.79282371 17.51390911 +C 4.60227299 1.02678816 16.40961999 +H 3.8431984 0.59023074 17.0772504 +H 5.60423121 1.61246639 16.99068669 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1603, +label = "CC(O)=[Pt] + NC=[Pt] <=> CC(O)[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.09088e-12,'m^2/(molecule*s)'), n=0.552949, Ea=(95.2132,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02728, dn = +|- 0.0034681, dEa = +|- 0.021842 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0253697 1.61857225 12.68660468 +Pt 2.82245387 1.62880614 12.58149285 +Pt 5.6843274 1.63904393 12.64245358 +Pt 1.41749798 4.08018226 12.58557914 +Pt 4.24109657 4.08268274 12.58224352 +Pt 7.08951118 4.04563201 12.61921171 +Pt 2.85037817 6.55111678 12.64590513 +Pt 5.64268422 6.55132908 12.61090285 +Pt 8.4963637 6.53906017 12.57842227 +Pt 0.00456515 -0.03993932 15.15196044 +Pt 2.84776413 -0.01343712 14.90657648 +Pt 5.64149903 -0.02451841 14.93046497 +Pt 1.39541674 2.44822418 14.91129287 +Pt 4.20282241 2.43775022 14.8951808 +Pt 7.01107683 2.47489337 15.20241681 +Pt 2.80745586 4.87671601 14.92139679 +Pt 5.66508718 4.88876586 14.8593873 +Pt 8.50473643 4.9103652 14.91299713 +O 7.19915856 3.89177984 17.77752411 +C 5.62876278 2.16668318 17.97756881 +C 6.8610329 2.66326372 17.25935196 +H 4.74968097 2.75977705 17.69307842 +H 5.43305149 1.12175992 17.7376236 +H 5.77172107 2.27382143 19.06002984 +H 7.9567156 4.25058538 17.26769757 +N 0.04613896 0.73857126 17.94146769 +C 0.25876596 -0.20366474 17.10127063 +H 0.19032233 0.57299761 18.93508398 +H -0.66932049 1.76473946 17.5062581 +H 0.65997287 -1.15573428 17.46411077 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1604, +label = "O=CC#[Pt] + OC=[Pt] <=> OC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35625e-18,'m^2/(molecule*s)'), n=2.40023, Ea=(89.7233,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01068, dn = +|- 0.00136852, dEa = +|- 0.00861888 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0179687 1.62870568 12.60933185 +Pt 2.83326394 1.62879913 12.61033569 +Pt 5.6532971 1.62112742 12.63198408 +Pt 1.40860551 4.07943013 12.58944455 +Pt 4.24169668 4.08595697 12.61037955 +Pt 7.06593761 4.0855219 12.60516464 +Pt 2.79646033 6.55023451 12.64420347 +Pt 5.6518689 6.50426246 12.61278518 +Pt 8.50834435 6.54952205 12.63602855 +Pt 0.00607431 -0.02758432 14.92261783 +Pt 2.78629252 -0.02754416 14.91573922 +Pt 5.6371483 -0.02849086 15.17009294 +Pt 1.40089273 2.43483918 14.9174606 +Pt 4.15195364 2.40799733 14.97603672 +Pt 7.14585341 2.4057906 14.96546816 +Pt 2.79449105 4.89572028 14.91333699 +Pt 5.6466116 4.9414263 15.08223364 +Pt 8.49667549 4.89628969 14.90300811 +O 5.74339607 3.22862212 18.55993259 +C 5.70250806 2.77479694 17.45669525 +C 5.65164033 3.18570051 16.07698163 +H 5.66946481 1.45729304 17.34201159 +O 4.58863648 -0.3467116 17.85966994 +C 5.66500219 0.11737679 17.16430997 +H 6.62690238 -0.08091761 17.65204099 +H 4.83481122 -0.55779088 18.77581095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1605, +label = "CN[Pt] + N=[Pt] <=> N#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12588e-06,'m^2/(molecule*s)'), n=0.33627, Ea=(89.2256,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01375, dn = +|- 0.00176, dEa = +|- 0.0110844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03130786 1.6469156 12.6526124 +Pt 2.82106268 1.64568483 12.57655421 +Pt 5.67823241 1.64641276 12.65872412 +Pt 1.40372457 4.09451397 12.58119123 +Pt 4.23896727 4.09444936 12.57537523 +Pt 7.06998493 4.06959693 12.627753 +Pt 2.82308919 6.55562628 12.61449186 +Pt 5.64172239 6.57015645 12.60025402 +Pt 8.50073987 6.56746618 12.6092235 +Pt 0.08685609 -0.04598975 15.0046533 +Pt 2.81771624 0.01665169 14.92234309 +Pt 5.54944424 -0.0550454 15.02033509 +Pt 1.42185413 2.47633875 14.90211346 +Pt 4.19424988 2.4713197 14.89137301 +Pt 7.04111649 2.62856694 15.18137489 +Pt 2.81403612 4.88328439 14.89950424 +Pt 5.63859594 4.94666055 14.87867974 +Pt 8.48336471 4.93960101 14.90379136 +N 7.08356044 2.70248346 17.31803159 +C 5.97665937 3.32452831 18.05541723 +H 6.17768494 3.227267 19.12927521 +H 5.85233839 4.38592043 17.81639445 +H 5.04484946 2.80598392 17.82353503 +H 7.97318845 3.1272869 17.57390828 +N 7.06972886 0.71032889 16.01076611 +H 7.09631706 1.30787592 17.03424514 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1606, +label = "OC=[Pt] + C$[Pt] <=> C#[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.35056e-13,'m^2/(molecule*s)'), n=1.42025, Ea=(29.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01925, dn = +|- 0.00245605, dEa = +|- 0.0154681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 O u0 p2 c0 {4,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {4,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01247422 1.65738061 12.64620049 +Pt 2.83126453 1.64272196 12.59630577 +Pt 5.67503576 1.65781586 12.64579028 +Pt 1.43439417 4.10384621 12.62931302 +Pt 4.22823721 4.1036511 12.62849696 +Pt 7.07830203 4.05442367 12.6262979 +Pt 2.83132095 6.54237697 12.59135372 +Pt 5.66291464 6.54462018 12.59367402 +Pt 8.49354428 6.54490081 12.59337182 +Pt 0.06356008 0.01472298 14.95160855 +Pt 2.83098885 0.00881361 14.93425594 +Pt 5.59828647 0.01499862 14.95090951 +Pt 1.44114188 2.4750439 14.9378306 +Pt 4.21980633 2.47536626 14.93739087 +Pt 7.07711508 2.47627532 15.20761794 +Pt 2.8306829 4.91914184 15.12682202 +Pt 5.6898528 4.90378294 14.90838728 +Pt 8.46520112 4.90408201 14.90842531 +O 7.07885011 1.2312958 17.83832281 +C 7.0785877 2.28550093 17.14119773 +H 7.07983794 3.20871695 17.7354748 +H 7.0780354 0.25532399 17.19148507 +C 11.3241185 6.66542396 16.06827027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1607, +label = "CC(O)=[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21743e-11,'m^2/(molecule*s)'), n=1.59875, Ea=(168.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02302, dn = +|- 0.00293264, dEa = +|- 0.0184697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01220446 1.62066306 12.6062641 +Pt 2.82977029 1.61320946 12.54836054 +Pt 5.68428401 1.64147668 12.58227988 +Pt 1.43438468 4.10454343 12.56561042 +Pt 4.27186219 4.12213779 12.60598198 +Pt 7.07660823 4.10545735 12.65437057 +Pt 2.85581101 6.57682969 12.68350919 +Pt 5.6375048 6.51630966 12.73759179 +Pt 8.53353632 6.55045284 12.61231576 +Pt 0.1921019 -0.05631064 15.19194739 +Pt 2.90827238 0.00332656 14.90933703 +Pt 5.62330048 0.06972773 15.06032306 +Pt 1.45709151 2.5003858 14.85289787 +Pt 4.19882922 2.48469701 14.79969569 +Pt 7.14040219 2.41878366 14.95389803 +Pt 2.82992193 4.91961514 14.90704137 +Pt 5.72039914 4.82393997 15.23381954 +Pt 8.5466801 4.91885495 14.91387938 +O 6.7382672 5.08745039 17.85770676 +C 5.20868659 3.26261003 17.77083887 +C 5.82905318 4.37786602 17.14724461 +H 4.22373263 2.98914512 17.3971696 +H 5.293394 3.21013053 18.86127902 +H 5.87596857 2.18605221 17.26318204 +H 6.76694203 4.76272963 18.77716228 +C 7.55956055 0.31234175 17.12424102 +C 8.93602906 0.63596913 17.26326424 +C 6.58141204 1.16876159 16.49263882 +H 7.19519509 -0.60820139 17.57790004 +H 9.23974169 1.67803024 17.22719362 +H 9.58310902 -0.02134498 17.83056229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1608, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03685e-19,'m^2/(molecule*s)'), n=2.65874, Ea=(67.7193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02514, dn = +|- 0.00319855, dEa = +|- 0.0201444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00493884 1.62673141 12.62053331 +Pt 2.83229544 1.64602487 12.57787902 +Pt 5.66923317 1.65012491 12.58583254 +Pt 1.41304652 4.096895 12.57238113 +Pt 4.26457239 4.10903444 12.61830112 +Pt 7.05914257 4.11986217 12.63887673 +Pt 2.84697026 6.55867223 12.61112041 +Pt 5.65577494 6.5293101 12.65761477 +Pt 8.49794793 6.54816578 12.58019496 +Pt -0.0005033 0.08665082 14.9870002 +Pt 2.86996651 0.0390298 14.89260103 +Pt 5.66092168 0.03441296 14.90379434 +Pt 1.45271062 2.51040269 14.91409237 +Pt 4.25520462 2.46889783 14.89857774 +Pt 7.09400627 2.49775782 14.90959486 +Pt 2.83554915 4.9243794 14.88975248 +Pt 5.71583346 4.89057067 15.15021158 +Pt 8.54183699 4.93943804 14.92507117 +C 4.91695742 3.97681892 18.00810949 +C 5.69789322 4.94730677 17.16369385 +H 5.35786713 2.9703638 17.9631091 +H 3.86873907 3.8940419 17.71518697 +H 4.96392149 4.2922358 19.06018872 +H 6.70052793 5.13454435 17.56242652 +H 5.04355941 6.18523004 17.18624374 +O 0.28090842 -0.10186953 17.14049405 +C -0.78463945 0.0806299 18.08965334 +H -0.38220072 -0.0812234 19.09400835 +H -1.1374057 1.11088869 18.00730559 +H -1.61807164 -0.60385669 17.90048693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1609, +label = "CN[Pt] + N#[Pt] <=> CN=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.83047e-08,'m^2/(molecule*s)'), n=0.670621, Ea=(191.247,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01402, dn = +|- 0.00179343, dEa = +|- 0.011295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 N u0 p1 c0 {5,S} {9,D} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03586716 1.63050025 12.65132965 +Pt 2.82064394 1.63013404 12.57847384 +Pt 5.67508219 1.6252922 12.661019 +Pt 1.39798913 4.07803408 12.57922585 +Pt 4.23638668 4.07664191 12.57663468 +Pt 7.0652982 4.04762552 12.63048962 +Pt 2.81893537 6.53965768 12.61198932 +Pt 5.63671254 6.55262966 12.59980798 +Pt 8.49435183 6.54612406 12.61426927 +Pt 0.08051943 -0.07294147 14.99911076 +Pt 2.80366554 -0.01720495 14.92058376 +Pt 5.52404045 -0.10901308 15.01969979 +Pt 1.41360344 2.44044099 14.89614817 +Pt 4.20187546 2.44041889 14.90437763 +Pt 7.00511856 2.60241297 15.22780246 +Pt 2.80282128 4.85065579 14.88779753 +Pt 5.62949491 4.91969326 14.88332987 +Pt 8.46084739 4.89065544 14.9091392 +N 7.06622681 2.61838256 17.25474253 +C 5.94652339 3.17926086 17.95277528 +H 6.10931412 3.02861504 19.02881596 +H 5.81165166 4.2519264 17.7512707 +H 4.99121823 2.68595582 17.681591 +H 7.08545416 1.13469463 17.04294357 +N 7.04537031 0.64874436 16.01393091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1610, +label = "O=CO[Pt] + C$[Pt] <=> O=[Pt] + O=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48433e-13,'m^2/(molecule*s)'), n=1.36871, Ea=(233.316,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04736, dn = +|- 0.00596118, dEa = +|- 0.0375434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 O u0 p2 c0 {2,D} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {3,T} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03170716 1.68381682 12.67155339 +Pt 2.80856685 1.61701565 12.61006249 +Pt 5.67548837 1.66918355 12.59573207 +Pt 1.42934658 4.10316153 12.59218254 +Pt 4.25817138 4.11108534 12.58969659 +Pt 7.09069887 4.11446464 12.59645366 +Pt 2.84000639 6.564573 12.58661956 +Pt 5.6648756 6.54293219 12.66249853 +Pt 8.49344978 6.58101586 12.603337 +Pt 0.00914587 0.08102733 14.93910997 +Pt 2.87950627 0.10302338 15.15745193 +Pt 5.74005079 0.09818491 14.90710985 +Pt 1.47809709 2.51107904 14.95971761 +Pt 4.20587643 2.46529352 14.8564524 +Pt 7.19813208 2.51385237 15.02539381 +Pt 2.86197871 4.97199944 14.91015238 +Pt 5.64371329 4.99027139 14.97712639 +Pt 8.61981278 4.98692493 14.92375828 +O 6.20122389 3.58079145 16.57818576 +O 8.01182729 4.22497603 18.04394012 +C 6.98079954 4.6136229 17.5117068 +H 6.13991326 5.06609231 18.06183987 +C 2.95005282 -1.64319534 16.08361823 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1611, +label = "NN=[Pt] + O[Pt] <=> O=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.14769e-13,'m^2/(molecule*s)'), n=1.18215, Ea=(84.8658,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05128, dn = +|- 0.00644262, dEa = +|- 0.0405755 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *1 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *2 X u0 p0 c0 {5,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02192609 1.66510229 12.614736 +Pt 2.82036517 1.66000109 12.57871803 +Pt 5.66589124 1.67571459 12.63125747 +Pt 1.41176153 4.07764426 12.65417816 +Pt 4.2289809 4.11644011 12.59506318 +Pt 7.05907133 4.09562746 12.62704287 +Pt 2.85395012 6.57759217 12.66009602 +Pt 5.64778044 6.56636851 12.58330583 +Pt 8.50148943 6.55441225 12.55610745 +Pt -0.09457764 0.04049809 14.98849319 +Pt 2.85142128 0.0206655 14.85812849 +Pt 5.5862833 0.039894 14.92429566 +Pt 1.37783821 2.56185151 14.96872424 +Pt 4.16335087 2.52378785 14.91257816 +Pt 6.94366556 2.58026067 15.01694505 +Pt 2.77967405 4.96839534 14.95178981 +Pt 5.58183219 5.00379285 14.92392209 +Pt 8.44785387 5.00099353 14.91999937 +N 7.2102801 3.39997026 17.81634402 +N 7.32679831 2.4265179 16.95746601 +H 7.88642598 3.48596907 18.56890871 +H 6.6079633 4.18927595 17.59393007 +O 9.36165907 1.16882886 16.46473801 +H 8.3256649 1.7621319 16.98492963 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1612, +label = "C=C(C)[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05556e-14,'m^2/(molecule*s)'), n=1.58453, Ea=(69.4507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0214, dn = +|- 0.00272808, dEa = +|- 0.0171814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01349121 1.6243696 12.62152401 +Pt 2.85205533 1.60416639 12.56100969 +Pt 5.68753724 1.62579434 12.63645008 +Pt 1.40670759 4.09538813 12.60305049 +Pt 4.2416397 4.07704966 12.58954742 +Pt 7.07759289 4.07878978 12.62231222 +Pt 2.85360132 6.54391659 12.65275514 +Pt 5.64019069 6.5486836 12.63171826 +Pt 8.49676589 6.48390989 12.64460037 +Pt 0.00669372 0.01293252 15.1483085 +Pt 2.84989767 -0.03281568 14.92567722 +Pt 5.63343418 -0.05113041 14.94059491 +Pt 1.47655107 2.4197134 14.82028498 +Pt 4.22922577 2.42825843 14.9087583 +Pt 7.03288748 2.43031727 15.04010619 +Pt 2.82881669 4.88276811 14.93125359 +Pt 5.63100922 4.91064164 14.8987691 +Pt 8.48516958 4.82303603 15.16062189 +C 6.30903158 2.5767011 18.01266252 +C 8.2994512 3.94682081 17.09169125 +C 7.36346137 2.80277238 16.96288097 +H 6.75181478 2.5749437 19.0163318 +H 5.75763648 1.64975169 17.8572014 +H 5.58726626 3.40136816 17.95676128 +H 7.92245547 4.71654826 17.7753433 +H 9.31832468 3.65832612 17.36530658 +N -0.69165506 -0.45244883 18.0195792 +C 0.07178068 0.34932377 17.18850883 +H 1.08302485 0.48332955 17.57946142 +H -0.3658689 1.49164781 17.15059189 +H -0.23934186 -0.95057876 18.7713098 +H -1.5135144 -0.89694094 17.63502262 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1613, +label = "[Pt]CCC#[Pt] + NN[Pt] <=> [Pt]=CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.52648e-14,'m^2/(molecule*s)'), n=1.57444, Ea=(108.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.012, dn = +|- 0.00153675, dEa = +|- 0.00967844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04571647 1.66813917 12.64967463 +Pt 2.8563394 1.62603525 12.68586383 +Pt 5.67655911 1.68032408 12.67712907 +Pt 1.40527517 4.08543872 12.59003691 +Pt 4.23637526 4.07907676 12.60710735 +Pt 7.07020573 4.10227112 12.59835954 +Pt 2.82499795 6.55600508 12.58002771 +Pt 5.66264776 6.59109084 12.60465289 +Pt 8.48563512 6.57869834 12.6167138 +Pt -0.04874163 0.03914334 14.94170616 +Pt 2.79074907 -0.05033647 15.24487598 +Pt 5.69284191 0.04797149 14.92141015 +Pt 1.40529572 2.42956145 14.92307744 +Pt 4.15771557 2.40730293 15.05199622 +Pt 7.12265617 2.52147828 15.17422541 +Pt 2.80734848 4.93602703 14.89108429 +Pt 5.56658955 4.93983779 14.88554162 +Pt 8.56270942 4.93571615 14.9175433 +C 7.06503229 4.70038575 17.42608066 +C 7.01732773 3.18207096 17.09294906 +C 7.0526093 5.45908868 16.11932247 +H 6.19892741 4.98241945 18.04629107 +H 7.96447554 4.94300113 18.01087427 +H 7.63381925 2.59376939 17.7816873 +H 5.61529059 2.83018415 17.23240496 +N 3.58803971 3.27867851 17.99699252 +N 4.44293004 2.51336053 17.16419949 +H 3.36739858 4.14288635 17.5009173 +H 2.71411266 2.77411423 18.1425545 +H 4.4240158 1.55416161 17.52014608 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1614, +label = "NC=[Pt] + C=[Pt] <=> C#[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92835e-13,'m^2/(molecule*s)'), n=1.74968, Ea=(125.725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03651, dn = +|- 0.0046199, dEa = +|- 0.029096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *4 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01695893 1.6273489 12.64594811 +Pt 2.8227207 1.63545801 12.58452004 +Pt 5.66650246 1.62822635 12.64357184 +Pt 1.40758929 4.08502482 12.59655232 +Pt 4.24056011 4.08495398 12.59475149 +Pt 7.07267485 4.06529848 12.60724186 +Pt 2.82476111 6.5397142 12.61226079 +Pt 5.64014509 6.55692232 12.62495453 +Pt 8.49865638 6.55484905 12.62373 +Pt 0.00678221 -0.05375071 15.06377098 +Pt 2.81244969 -0.00763562 14.92895261 +Pt 5.61301762 -0.05638906 15.04849071 +Pt 1.41162363 2.43537427 14.91483786 +Pt 4.22154154 2.4343686 14.9052608 +Pt 7.06518081 2.52645988 15.073301 +Pt 2.81634883 4.84510162 14.94148421 +Pt 5.65748843 4.89865719 14.91246253 +Pt 8.47031975 4.89712866 14.92151993 +N 6.12416767 2.84833611 17.88099181 +C 7.10229526 2.26483086 17.12178437 +H 6.27810563 3.04839434 18.85774599 +H 5.16915978 2.85392661 17.5506406 +H 8.09357208 2.37778215 17.5662324 +C -1.44621944 -0.27086719 16.39856608 +H -1.44594307 -0.88296558 17.30596116 +H -1.49328877 1.01659424 17.02587196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1615, +label = "NO[Pt] + [Pt]N=O <=> O=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7098e-06,'m^2/(molecule*s)'), n=0.790463, Ea=(185.503,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12674, dn = +|- 0.0153745, dEa = +|- 0.0968285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 O u0 p2 c0 {5,S} {8,S} +5 *3 N u0 p1 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02510863 1.63088948 12.63041392 +Pt 2.84243827 1.63224914 12.63054569 +Pt 5.65318187 1.60621386 12.62482256 +Pt 1.41157279 4.07088684 12.58102696 +Pt 4.2481748 4.07751021 12.58604243 +Pt 7.06421544 4.07801127 12.58086523 +Pt 2.80506999 6.53846769 12.62940994 +Pt 5.6541915 6.52373349 12.59620803 +Pt 8.50390578 6.53843939 12.62487655 +Pt -0.00148904 -0.03680413 14.93553578 +Pt 2.80264933 -0.03572087 14.93110226 +Pt 5.63685343 -0.07411096 15.13068035 +Pt 1.4028991 2.41675613 14.93017668 +Pt 4.14863318 2.37871326 14.94001267 +Pt 7.14615471 2.37847303 14.92060846 +Pt 2.81155871 4.8616886 14.89422556 +Pt 5.6517568 4.97284393 14.93713265 +Pt 8.48947405 4.85892679 14.88459087 +O 5.65327265 3.19543156 16.17235829 +N 5.79045485 1.93032015 17.81250797 +H 6.72886432 2.20395191 18.11836052 +H 5.12340348 2.33924545 18.47723821 +O 4.80618271 -0.73445103 17.79103324 +N 5.67152446 -0.19793957 17.20926093 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1616, +label = "C=C=C[Pt] + CC=[Pt] <=> C=C=C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1762e-20,'m^2/(molecule*s)'), n=2.4245, Ea=(143.727,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03996, dn = +|- 0.00504776, dEa = +|- 0.0317906 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04197701 1.60985032 12.56689352 +Pt 2.88490975 1.62949885 12.60413351 +Pt 5.64443539 1.59888824 12.56950378 +Pt 1.41766475 4.12050394 12.6122192 +Pt 4.26631986 4.09261884 12.63801996 +Pt 7.06471563 4.13640718 12.58898775 +Pt 2.876954 6.55307098 12.64971346 +Pt 5.63335091 6.54947864 12.73975438 +Pt 8.48579674 6.49369071 12.65469908 +Pt 0.01115745 0.17053343 15.4032196 +Pt 2.88940082 0.04595723 14.97572073 +Pt 5.66177205 -0.09437297 14.91676826 +Pt 1.55027272 2.48002345 14.84229815 +Pt 4.29180539 2.43925829 15.06826432 +Pt 7.11166228 2.39049943 14.68122958 +Pt 2.86309422 4.94146357 14.92852599 +Pt 5.66614368 5.09896747 15.08895524 +Pt 8.50131519 4.82706272 15.24234015 +C 4.9489788 2.93965403 17.05136193 +C 6.06344608 3.67790981 16.49076975 +C 7.46093237 3.46075648 16.42447292 +H 5.1854768 2.04837508 17.62972275 +H 4.15621354 3.54274858 17.48646145 +H 7.96810632 2.36808214 17.0547435 +C 7.54505954 0.38710134 18.27854739 +C 8.40866016 1.02620487 17.22094349 +H 7.46683882 1.03305737 19.16114186 +H 6.54446294 0.14240272 17.92101332 +H 8.01530547 -0.55153051 18.59894431 +H 9.40420393 1.32490062 17.5697537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1617, +label = "CC(O)=[Pt] + ON=[Pt] <=> ON=C(O)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.39619e-09,'m^2/(molecule*s)'), n=0.842132, Ea=(40.0473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04627, dn = +|- 0.00582764, dEa = +|- 0.0367023 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {4,S} {11,S} +4 *2 N u0 p1 c0 {3,S} {6,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01176511 1.64319796 12.60104475 +Pt 2.85847427 1.62802435 12.54386436 +Pt 5.69563851 1.64872297 12.65398819 +Pt 1.40481845 4.09794373 12.60200954 +Pt 4.25596357 4.1105483 12.63677233 +Pt 7.06052166 4.10068596 12.62934525 +Pt 2.82638481 6.54540219 12.60573368 +Pt 5.65401339 6.53248618 12.63137882 +Pt 8.50134872 6.50824996 12.65396233 +Pt -0.04476646 0.05145214 14.92967798 +Pt 2.82071822 0.04127019 14.91590221 +Pt 5.63854565 0.02042384 14.95397223 +Pt 1.46460852 2.42762264 14.86057521 +Pt 4.20950964 2.45870154 14.90585872 +Pt 7.05055121 2.49081077 15.04666637 +Pt 2.7690419 4.92617801 14.93278567 +Pt 5.53438103 4.98008236 15.10003665 +Pt 8.45728536 4.91674395 15.04757328 +O 6.3344617 5.961561 17.70935238 +C 5.2066693 3.941306 18.00343329 +C 5.84746146 4.91910265 17.06717469 +H 5.14199545 2.94743128 17.56650218 +H 5.75435231 3.91545951 18.94849663 +H 4.18850391 4.30066474 18.19471817 +H 6.66450371 6.63573313 17.05519542 +O 8.47679589 3.2770413 17.56349261 +N 7.66215361 3.75424585 16.55486034 +H 9.24884185 2.82680805 17.12876773 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1618, +label = "CC=[Pt] + C#[Pt] <=> C$[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.70952e-13,'m^2/(molecule*s)'), n=1.44487, Ea=(183.557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00855, dn = +|- 0.00109718, dEa = +|- 0.00690999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,S} {10,T} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {2,S} +9 *3 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01411824 1.62994885 12.58162988 +Pt 2.83052132 1.63219083 12.5855421 +Pt 5.66700974 1.64193455 12.59367229 +Pt 1.42026523 4.09929126 12.59332781 +Pt 4.25448981 4.11925816 12.63342696 +Pt 7.08377692 4.11808377 12.63013518 +Pt 2.81205874 6.5734111 12.64146525 +Pt 5.66867883 6.49603464 12.65126178 +Pt 8.52253621 6.57147602 12.64074529 +Pt 0.04259861 0.00151215 14.92794557 +Pt 2.81117217 0.00162253 14.92750266 +Pt 5.67279646 0.07617595 15.25307232 +Pt 1.42652656 2.48505138 14.91564665 +Pt 4.18042552 2.49262994 14.90747448 +Pt 7.1716043 2.48932983 14.89517538 +Pt 2.8043898 4.97829726 14.9276367 +Pt 5.67364375 4.92389475 15.26016893 +Pt 8.54307966 4.97859291 14.93481545 +C 4.66095847 4.62043214 18.12741392 +C 5.75313605 4.29477882 17.15513517 +H 4.64625148 5.70464745 18.30284076 +H 3.67253814 4.34270519 17.75419127 +H 4.84070697 4.12480345 19.08800785 +H 6.77351062 4.28477037 17.5489225 +C 5.68037282 1.9449347 16.06680816 +H 5.69011221 2.82979801 17.01285196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1619, +label = "NC#[Pt] + N[Pt] <=> N=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78594e-07,'m^2/(molecule*s)'), n=0.340635, Ea=(177.573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05, dn = +|- 0.00628646, dEa = +|- 0.039592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02660787 1.64200088 12.63826792 +Pt 2.81041482 1.63635926 12.5887399 +Pt 5.662691 1.64208372 12.62099713 +Pt 1.41361963 4.04643893 12.66511691 +Pt 4.23166613 4.08846483 12.59455381 +Pt 7.06625857 4.06614362 12.62704719 +Pt 2.85906411 6.54753196 12.66324634 +Pt 5.6461776 6.53908845 12.58855107 +Pt 8.51510755 6.51711248 12.55472576 +Pt -0.04804284 -0.00267152 15.02838828 +Pt 2.87510595 -0.03992369 14.84018038 +Pt 5.60979152 -0.01219418 14.92713603 +Pt 1.37515089 2.47599409 15.03620972 +Pt 4.16555588 2.46462139 14.90690769 +Pt 6.90924115 2.52322142 15.08110886 +Pt 2.78973361 4.91247947 14.95480648 +Pt 5.60271562 4.94170573 14.91243168 +Pt 8.4592121 4.92714899 14.93367862 +N 6.12661064 2.67460484 17.89172398 +C 7.03927653 2.34796505 17.01041125 +H 5.22322496 3.06405769 17.62292265 +H 6.28563571 2.51642222 18.87979097 +N 0.77167681 1.17296025 16.52964834 +H 1.52896635 0.73275995 17.0603198 +H -0.20840142 1.71197608 17.10605033 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1620, +label = "C=CC=[Pt] + ON[Pt] <=> C=CC[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.28725e-19,'m^2/(molecule*s)'), n=2.43614, Ea=(79.1273,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02798, dn = +|- 0.00355487, dEa = +|- 0.0223885 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0263832 1.62965693 12.69652763 +Pt 2.82688002 1.64656284 12.57679683 +Pt 5.68250793 1.65629357 12.62470454 +Pt 1.41471331 4.08968585 12.57492358 +Pt 4.25197519 4.10155636 12.58341338 +Pt 7.0862258 4.07050771 12.62157122 +Pt 2.84033644 6.55479891 12.61874838 +Pt 5.64581393 6.57041299 12.62331059 +Pt 8.49542186 6.55146669 12.56955674 +Pt 0.04609971 -0.01595004 15.0715723 +Pt 2.87264859 0.02770317 14.91453339 +Pt 5.65467949 0.01833305 14.90575294 +Pt 1.43932791 2.48277917 14.90886107 +Pt 4.23117301 2.47087192 14.89017173 +Pt 7.06948864 2.53168474 15.12996912 +Pt 2.82664225 4.90533152 14.89820182 +Pt 5.67417181 4.94072049 14.89227555 +Pt 8.52866533 4.95687444 14.90024402 +C 5.74103266 2.8323883 17.85329486 +C 5.44365488 3.67938374 18.86787945 +C 6.95114992 2.94685958 17.07451282 +H 5.03461876 2.04656573 17.59754257 +H 4.51666573 3.58936122 19.42105805 +H 6.10952657 4.49092039 19.13972387 +H 7.64127344 3.71738398 17.43199238 +O 8.52525631 0.99414467 17.82028937 +N 8.33741227 -0.10819773 17.08125999 +H 7.45364371 -0.56194565 17.34202867 +H 7.83129521 1.78056681 17.5047628 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1621, +label = "O=C=C=[Pt] + O[Pt] <=> O=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.58521e-14,'m^2/(molecule*s)'), n=1.55167, Ea=(141.368,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02844, dn = +|- 0.0036132, dEa = +|- 0.0227559 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *1 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00992906 1.63319512 12.61457189 +Pt 2.84145271 1.63287999 12.61438764 +Pt 5.66273387 1.62015859 12.61926445 +Pt 1.41548586 4.07197953 12.58674003 +Pt 4.25420778 4.0797131 12.60886756 +Pt 7.07061123 4.08016794 12.60900482 +Pt 2.81352225 6.5345816 12.63524552 +Pt 5.66293178 6.50763417 12.59615151 +Pt 8.5119804 6.53505416 12.63450434 +Pt 0.03026182 -0.02974935 14.91578478 +Pt 2.80287337 -0.02988284 14.9166962 +Pt 5.66313437 -0.08936171 15.00415561 +Pt 1.41618197 2.41680154 14.92383536 +Pt 4.20548993 2.42321856 14.9794875 +Pt 7.11986753 2.42288863 14.97853622 +Pt 2.82466394 4.84821095 14.90993057 +Pt 5.66246863 4.95246866 15.05208108 +Pt 8.50072163 4.84902371 14.90937606 +O 5.67592542 4.62925057 17.99782927 +C 5.66748538 4.05392463 16.95652167 +C 5.66273074 2.71568934 16.40559682 +O 5.66317704 0.22211423 16.88800501 +H 5.66225024 1.62102182 16.98652764 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1622, +label = "O=CC=[Pt] + N=[Pt] <=> N=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.31453e-05,'m^2/(molecule*s)'), n=0.229319, Ea=(119.87,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03843, dn = +|- 0.00485843, dEa = +|- 0.0305983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 N u0 p1 c0 {4,D} {8,S} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02716431 1.63106628 12.61191471 +Pt 2.86452661 1.61941681 12.58680432 +Pt 5.68623283 1.63075398 12.66934791 +Pt 1.39853368 4.0854402 12.59861314 +Pt 4.23941691 4.05819759 12.60649641 +Pt 7.0812179 4.06562987 12.63717696 +Pt 2.81814902 6.53441927 12.62145253 +Pt 5.67567122 6.54485066 12.56981596 +Pt 8.51161638 6.50082659 12.6556043 +Pt 0.04730269 -0.00459846 14.92175336 +Pt 2.8237474 -0.02933241 14.94207772 +Pt 5.75390766 -0.11338289 15.01162832 +Pt 1.45343771 2.40903533 14.83845954 +Pt 4.22544301 2.59954594 15.03182944 +Pt 7.12823666 2.47047461 15.18497059 +Pt 2.82954275 4.89614863 14.89364679 +Pt 5.62911654 4.96905211 14.87570459 +Pt 8.47917477 4.87030593 15.10428 +O 7.07475679 3.76450658 18.87771262 +C 6.97141043 4.09723626 17.70866195 +C 7.97098534 3.66247096 16.68691707 +H 6.12451101 4.72566251 17.35307882 +H 8.82333959 3.19053444 17.18388255 +N 4.98279777 1.23248067 16.20244484 +H 4.88494417 1.16230096 17.21583525 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1623, +label = "[Pt]CCC=[Pt] + C=CC#[Pt] <=> [Pt]CCC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.315e-09,'m^2/(molecule*s)'), n=0.725203, Ea=(191.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03015, dn = +|- 0.00382666, dEa = +|- 0.0241002 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {16,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {17,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {8,S} +17 X u0 p0 c0 {9,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01552755 1.65954871 12.67241224 +Pt 2.82221663 1.63992728 12.62083683 +Pt 5.70032273 1.60859988 12.64786733 +Pt 1.42490369 4.07714096 12.59952241 +Pt 4.27202891 4.08084494 12.58621237 +Pt 7.09755546 4.06040301 12.63281714 +Pt 2.85884202 6.54101255 12.60987606 +Pt 5.69010147 6.5354022 12.57834534 +Pt 8.52628412 6.54205531 12.63958054 +Pt 0.09862815 0.00810443 14.89166066 +Pt 2.86990029 0.01025488 14.92833116 +Pt 5.73800979 -0.00639076 15.05681113 +Pt 1.44894924 2.44291435 15.14003726 +Pt 4.28996857 2.434162 14.88956575 +Pt 7.0535286 2.44079715 15.19501819 +Pt 2.91686896 4.88160796 14.91815813 +Pt 5.70134319 4.90711638 14.91303109 +Pt 8.47296969 4.89692803 14.97801806 +C 5.98998158 1.13003605 17.7925685 +C 6.90879671 2.27072396 17.28379543 +C 6.29706899 -0.11303892 16.9969295 +H 6.20885369 0.96667791 18.86102918 +H 4.93989501 1.41708754 17.70266523 +H 7.93754126 2.10108779 17.60615535 +H 6.56038613 3.24125213 17.64406181 +H 7.33776867 -0.43579667 17.1367097 +C 10.0030457 4.68853845 17.49588344 +C 10.05918205 4.25110955 18.75408916 +C 9.96347011 4.21778308 16.18526982 +H 10.03501455 6.07007645 17.37915964 +H 10.06618737 3.18754088 18.97542008 +H 10.10460461 4.93403845 19.59452346 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1624, +label = "NC[Pt] + NN=[Pt] <=> NC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02576e-13,'m^2/(molecule*s)'), n=1.70277, Ea=(121.294,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01865, dn = +|- 0.00238046, dEa = +|- 0.0149921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00570578 1.61524871 12.63411342 +Pt 2.82557854 1.63520851 12.5814699 +Pt 5.65971034 1.63268047 12.59568039 +Pt 1.40424935 4.08595316 12.57276718 +Pt 4.2571026 4.09479649 12.63422072 +Pt 7.04679203 4.10447628 12.6362634 +Pt 2.84430048 6.54605883 12.63519398 +Pt 5.64130446 6.53032393 12.65495452 +Pt 8.48978094 6.53388015 12.58260334 +Pt -0.02453713 -0.00937266 15.06868615 +Pt 2.8377017 -0.00098937 14.89610337 +Pt 5.62502915 -0.00872565 14.91671994 +Pt 1.41924872 2.45663417 14.92070518 +Pt 4.22615455 2.4283601 14.92038477 +Pt 7.05869566 2.45630659 14.91656156 +Pt 2.78822808 4.87024607 14.90405105 +Pt 5.67276498 4.87322634 15.13999816 +Pt 8.50023917 4.89120246 14.92682513 +N 5.06261626 4.00742114 17.92966309 +C 5.61954332 4.99960462 17.17420289 +H 6.52339933 5.4010262 17.6443711 +H 4.80104019 6.081916 17.21774777 +H 5.52023073 3.66183736 18.76021207 +H 4.33625563 3.42671564 17.53151476 +N 0.50895166 0.80485074 17.78455446 +N -0.04542002 -0.19155505 17.08923811 +H 1.02843746 1.5355644 17.28748171 +H 0.76256783 0.60506839 18.74651727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1625, +label = "CCC(=O)[Pt] + O=C=C[Pt] <=> CCC(=O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.08634e-12,'m^2/(molecule*s)'), n=1.07225, Ea=(131.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01257, dn = +|- 0.00160931, dEa = +|- 0.0101354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {13,D} +12 *2 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {11,D} {12,D} +14 H u0 p0 c0 {12,S} +15 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01269104 1.59910375 12.62041399 +Pt 2.82342906 1.61303022 12.60165024 +Pt 5.65547358 1.62178737 12.58854674 +Pt 1.3954697 4.0740379 12.56231179 +Pt 4.25749187 4.08722472 12.61897431 +Pt 7.03785046 4.08996015 12.65685518 +Pt 2.83152424 6.53689534 12.60444822 +Pt 5.66583835 6.51945304 12.6386003 +Pt 8.47478722 6.53636743 12.6214049 +Pt 0.00613923 -0.01853172 15.00077864 +Pt 2.88308763 0.02108047 15.05078305 +Pt 5.66422266 -0.01937218 14.93052312 +Pt 1.40362139 2.46683012 14.90110625 +Pt 4.23923973 2.4257407 14.89552467 +Pt 7.07485484 2.42040347 14.91599538 +Pt 2.77945049 4.86809022 14.88807768 +Pt 5.63589267 4.8577527 15.16215561 +Pt 8.50656153 4.88715314 14.92026743 +O 6.86279655 4.63796343 17.90003565 +C 4.53936345 3.9811318 18.09043702 +C 4.39681767 4.31112333 19.58556572 +C 5.73385526 4.69815499 17.48125585 +H 4.72452096 2.90946661 17.94960941 +H 3.62824256 4.22807365 17.54170937 +H 4.26089219 5.38380423 19.74470565 +H 3.5206206 3.79462961 19.98037621 +H 5.27723047 3.98992409 20.14224611 +O 6.73876644 7.82218848 17.89507442 +C 5.20206514 6.32758244 16.71671297 +C 6.33613403 7.25223966 16.91468051 +H 4.35186186 6.43344664 17.39741047 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1626, +label = "CC#[Pt] + O=CC#[Pt] <=> CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.43919e-13,'m^2/(molecule*s)'), n=1.47602, Ea=(177.596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01222, dn = +|- 0.00156519, dEa = +|- 0.0098575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02172584 1.67402421 12.66785402 +Pt 2.86416613 1.68378179 12.66809468 +Pt 5.66861997 1.66220603 12.63718477 +Pt 1.41582992 4.10296419 12.58659422 +Pt 4.24950189 4.08899396 12.60646201 +Pt 7.08662592 4.08172857 12.6194723 +Pt 2.84511308 6.56395482 12.60243454 +Pt 5.65510745 6.60533287 12.59346586 +Pt 8.50399387 6.57112799 12.60860292 +Pt 0.09527313 -0.01744747 15.0428155 +Pt 2.83519038 0.03584601 14.95094065 +Pt 5.61103205 -0.02960632 14.94476918 +Pt 1.42034751 2.50313155 14.93661841 +Pt 4.20580597 2.48856799 15.16174462 +Pt 7.05587738 2.60996068 15.21620912 +Pt 2.82092851 4.91115902 14.89682069 +Pt 5.67699861 5.00357616 14.83786671 +Pt 8.50624482 4.95060075 14.91213011 +C 5.47935134 3.79639147 17.79353672 +C 5.52721061 2.88773335 16.58698675 +H 5.36493289 4.84265555 17.49768338 +H 4.62945519 3.52631186 18.42928369 +H 6.40046054 3.70229709 18.37773817 +O 6.82344338 0.34063752 18.51423924 +C 6.6150084 0.80403412 17.4371318 +C 7.10148762 0.76326856 16.07202381 +H 5.68203485 1.70311862 17.27030067 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1627, +label = "C=C(C)[Pt] + O=C[Pt] <=> C=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65122e-11,'m^2/(molecule*s)'), n=0.418863, Ea=(303.014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05103, dn = +|- 0.00641286, dEa = +|- 0.040388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0276815 1.66299151 12.61185406 +Pt 2.82347618 1.64651984 12.58088057 +Pt 5.67004635 1.66144973 12.64464171 +Pt 1.39708698 4.09684622 12.58204629 +Pt 4.24727002 4.10365294 12.6185823 +Pt 7.04892552 4.07987275 12.68042313 +Pt 2.81471363 6.54644889 12.58364824 +Pt 5.6604068 6.52514657 12.59749048 +Pt 8.48334889 6.54780236 12.58604583 +Pt -0.02038324 0.01513915 14.85755605 +Pt 2.81361197 0.02993579 14.91074021 +Pt 5.62091689 0.00704679 14.91782649 +Pt 1.4208651 2.47485837 14.90498622 +Pt 4.2234847 2.47870897 14.92266047 +Pt 7.08821797 2.43499745 15.15130065 +Pt 2.78726452 4.92020804 14.90799535 +Pt 5.60236854 4.97625384 15.10725562 +Pt 8.46172316 4.93497983 14.91520374 +C 6.2281402 3.82608894 17.85642393 +C 7.80513319 1.62305276 18.07847242 +C 7.24947246 2.31770968 17.09834584 +H 6.24393226 3.79348726 18.94391189 +H 5.48021154 3.19575535 17.39158071 +H 7.11312908 4.25695853 17.40874664 +H 7.67939233 1.87350399 19.12529526 +H 8.43818977 0.77072781 17.84483381 +O 5.77465217 6.3613698 17.73080597 +C 5.31151777 5.30800168 17.29750669 +H 4.24615788 5.03815349 17.40075479 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1628, +label = "C#[Pt] + N#[Pt] <=> C$[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000157484,'m^2/(molecule*s)'), n=-0.367616, Ea=(299.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04228, dn = +|- 0.00533517, dEa = +|- 0.0336008 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,T} +4 *1 N u0 p1 c0 {5,T} +5 *2 X u0 p0 c0 {4,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 C u0 p0 c0 {5,Q} +5 *5 X u0 p0 c0 {4,Q} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00829461 1.64099645 12.60845692 +Pt 2.83118493 1.61995406 12.60591115 +Pt 5.6706441 1.64102913 12.60852822 +Pt 1.39665527 4.10888383 12.62312269 +Pt 4.26590172 4.10894107 12.62328111 +Pt 7.07810754 4.08732967 12.61714602 +Pt 2.83122601 6.54393287 12.58222704 +Pt 5.67426503 6.5350008 12.6278191 +Pt 8.48192947 6.53494766 12.6278094 +Pt -0.00132594 -0.01315926 14.89922353 +Pt 2.83105533 0.20586056 15.04348074 +Pt 5.6636091 -0.01310276 14.89913381 +Pt 1.43712163 2.48653848 14.90559863 +Pt 4.2254349 2.48650239 14.90565714 +Pt 7.07801387 2.32013764 15.03297685 +Pt 2.83134139 4.92254301 14.92368294 +Pt 5.61825344 4.88184764 15.05890158 +Pt 8.53837687 4.8818994 15.05874841 +C 7.08064204 3.79746534 16.22227437 +H 7.07825127 4.97173202 16.95463956 +N 7.07784329 5.95834006 16.16442347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1629, +label = "NN[Pt] + N[Pt] <=> NN=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17097e-12,'m^2/(molecule*s)'), n=1.48938, Ea=(16.983,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00531, dn = +|- 0.000682114, dEa = +|- 0.00429594 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01201009 1.61953605 12.65120857 +Pt 2.82841229 1.62938212 12.58040239 +Pt 5.67939865 1.64459593 12.6421393 +Pt 1.41023324 4.08554344 12.58261477 +Pt 4.24198479 4.08572656 12.59581358 +Pt 7.07847548 4.0559856 12.63336476 +Pt 2.84031258 6.5428759 12.62574779 +Pt 5.64541683 6.54570318 12.61585442 +Pt 8.48448782 6.53530202 12.56876314 +Pt 0.01121774 -0.04012408 15.04298473 +Pt 2.83674757 -0.00452944 14.92182883 +Pt 5.60707814 -0.04542537 14.90248181 +Pt 1.42328637 2.45954972 14.89853644 +Pt 4.18493248 2.45109472 14.92466605 +Pt 6.99871463 2.47066136 15.0335117 +Pt 2.80432752 4.88106465 14.92412065 +Pt 5.6385587 4.91360997 14.91493782 +Pt 8.49159883 4.91665572 14.91717217 +N 6.10912801 2.5614051 17.82262637 +N 7.06278855 2.22106616 16.98855909 +H 5.41703356 3.23788162 17.50912901 +H 5.8594348 1.91623432 18.56793232 +H 7.67750604 1.26318704 17.26623211 +N -0.05802426 0.05483743 17.13313084 +H -0.48375247 -0.80646929 17.47240767 +H 0.89764015 0.07334021 17.48674548 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1630, +label = "O=C[Pt] + C$[Pt] <=> O=C=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43436e-11,'m^2/(molecule*s)'), n=0.70934, Ea=(80.6185,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04148, dn = +|- 0.00523681, dEa = +|- 0.0329813 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 C u0 p0 c0 {6,Q} +6 *2 X u0 p0 c0 {5,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03192662 1.67247577 12.64094494 +Pt 2.82333955 1.61678074 12.62838581 +Pt 5.6794142 1.67135526 12.63847465 +Pt 1.40981547 4.09642979 12.59741652 +Pt 4.24009264 4.09698171 12.59583151 +Pt 7.07154364 4.10556907 12.61084976 +Pt 2.82537016 6.55267124 12.59484603 +Pt 5.65857362 6.57688866 12.60724627 +Pt 8.48487884 6.57354362 12.60726854 +Pt -0.0476105 0.06108263 14.92667534 +Pt 2.81910958 -0.00120434 15.17278807 +Pt 5.67997574 0.0557871 14.92362381 +Pt 1.42901442 2.45097288 14.93966738 +Pt 4.20090072 2.4524257 14.93421579 +Pt 7.05634618 2.48175097 15.14074048 +Pt 2.81764324 4.92712698 14.9241461 +Pt 5.5411866 4.94215761 14.92394695 +Pt 8.58933639 4.92864558 14.92841877 +O 6.93696702 2.49373559 18.11530587 +C 6.99536406 3.07033647 17.09180542 +H 7.03742819 4.42791565 16.98570284 +C 7.06890813 5.52491931 16.02882585 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1631, +label = "CC=C[Pt] + O=C=C[Pt] <=> CC=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.6406e-05,'m^2/(molecule*s)'), n=-0.175781, Ea=(147.291,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00916, dn = +|- 0.00117525, dEa = +|- 0.00740166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01719988 1.58805755 12.61421469 +Pt 2.81644016 1.59485074 12.60111207 +Pt 5.65249004 1.60618008 12.58675549 +Pt 1.39756678 4.06078521 12.55592616 +Pt 4.26089363 4.07583359 12.63325496 +Pt 7.03663781 4.07155101 12.6483019 +Pt 2.82861332 6.5239263 12.60608536 +Pt 5.65696362 6.4965544 12.66090285 +Pt 8.46443932 6.52457673 12.6203182 +Pt -0.00474027 -0.03822019 15.01156919 +Pt 2.87841028 -0.00560591 15.05871174 +Pt 5.65814112 -0.04762358 14.93071603 +Pt 1.38988165 2.43663735 14.8991074 +Pt 4.22459886 2.39023228 14.88671004 +Pt 7.06716232 2.3911672 14.91161789 +Pt 2.76247471 4.84153576 14.88206198 +Pt 5.61334129 4.80783618 15.21657117 +Pt 8.50398521 4.85793589 14.89937853 +C 3.78657314 3.70263882 18.30563696 +C 5.24774243 3.96954605 18.23172688 +C 5.97465369 4.60749339 17.28084986 +H 3.23186631 4.13948831 17.47143731 +H 3.59274784 2.62454062 18.30494086 +H 3.38365578 4.08640795 19.25079203 +H 5.82580745 3.63716839 19.09554696 +H 7.03066892 4.76846309 17.46984843 +O 6.69452015 7.76495481 17.91700256 +C 5.17112098 6.30546891 16.68996655 +C 6.32085293 7.21509041 16.90915942 +H 4.3815674 6.31541279 17.43765075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1632, +label = "CN=[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67453e-14,'m^2/(molecule*s)'), n=1.8332, Ea=(138.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04076, dn = +|- 0.00514733, dEa = +|- 0.0324177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01050714 1.65272486 12.6212383 +Pt 2.83766694 1.65586216 12.61894132 +Pt 5.65958646 1.63718812 12.61723964 +Pt 1.41551438 4.09828051 12.59235107 +Pt 4.25149419 4.1100894 12.60208452 +Pt 7.07107231 4.10841373 12.60140496 +Pt 2.80836549 6.56587013 12.64213417 +Pt 5.65872355 6.52567622 12.61439337 +Pt 8.51312765 6.56622579 12.63208908 +Pt 0.02043063 0.01054169 14.93436148 +Pt 2.80217597 0.01506362 14.92095346 +Pt 5.66841121 0.00157869 15.15106182 +Pt 1.41037745 2.47637903 14.93760803 +Pt 4.14181386 2.44759983 14.91763533 +Pt 7.17445835 2.4414874 14.92070827 +Pt 2.8104454 4.9342543 14.92127984 +Pt 5.66276147 5.01079473 15.07113713 +Pt 8.5124652 4.93967744 14.90898906 +N 5.66031137 3.14569191 16.10599104 +C 5.66033934 2.83227768 17.43632658 +H 6.58732363 3.02243324 17.98085965 +H 4.73580554 3.02730938 17.98506056 +H 5.62379875 1.43002391 17.35905283 +N 4.68725861 -0.4892536 17.92541328 +C 5.68666709 0.12546326 17.22193358 +H 4.90050383 -1.17142311 18.63773675 +H 3.75492462 -0.52178926 17.53433899 +H 6.6643999 -0.09340077 17.65902613 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1633, +label = "[Pt]CCC=[Pt] + O[Pt] <=> [Pt]=CCC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01722e-15,'m^2/(molecule*s)'), n=1.67681, Ea=(69.6785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01777, dn = +|- 0.00226882, dEa = +|- 0.014289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +13 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00627969 1.62412544 12.67718183 +Pt 2.82268273 1.62603445 12.62045512 +Pt 5.70182521 1.61755892 12.6529962 +Pt 1.41559369 4.06383754 12.57332449 +Pt 4.26970795 4.05754201 12.56793672 +Pt 7.08405284 4.0695529 12.58191502 +Pt 2.84613754 6.53591647 12.60759188 +Pt 5.64698984 6.54942253 12.63646631 +Pt 8.51761045 6.5581121 12.60741251 +Pt -0.03350847 -0.10686722 15.12141099 +Pt 2.85662967 -0.0837975 14.94796895 +Pt 5.68985711 -0.10786699 15.07579023 +Pt 1.481437 2.35206911 14.95363027 +Pt 4.27393096 2.37664188 14.91419879 +Pt 7.05242928 2.44474691 15.03129624 +Pt 2.86079397 4.78148679 14.83068822 +Pt 5.66757986 4.86857848 14.90336822 +Pt 8.49503753 4.87838369 14.8587128 +C 6.89728816 1.00479709 17.61385826 +C 7.14192425 2.37466504 17.03489682 +C 7.03662484 -0.14059336 16.63874783 +H 7.57374796 0.82871043 18.4703087 +H 5.88401777 0.94540837 18.04725031 +H 6.65856293 3.19123797 17.57661724 +H 8.54094072 2.58230878 17.11475486 +H 7.0422304 -1.11009503 17.14457391 +O 1.23206124 2.65374353 17.11336595 +H 1.57186668 1.85429854 17.55145671 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1634, +label = "C=CC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22007e-08,'m^2/(molecule*s)'), n=0.793396, Ea=(151.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0366, dn = +|- 0.00463163, dEa = +|- 0.0291699 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00442723 1.6699873 12.60679604 +Pt 2.84660817 1.64882876 12.64021482 +Pt 5.67302146 1.65852578 12.62677659 +Pt 1.43144726 4.11005289 12.57708387 +Pt 4.25996817 4.13496025 12.58985798 +Pt 7.08534087 4.12216423 12.60401915 +Pt 2.81700491 6.59054723 12.63164178 +Pt 5.68988108 6.56760372 12.64010907 +Pt 8.51474398 6.58372458 12.63227553 +Pt 0.02035405 0.06592044 14.9256225 +Pt 2.84883868 0.08478731 15.02293833 +Pt 5.69029609 0.06577651 15.10112275 +Pt 1.42349176 2.53515121 14.92642262 +Pt 4.21014889 2.56059676 14.94037603 +Pt 7.15707601 2.51428432 14.97148242 +Pt 2.81819895 4.99396037 14.91385697 +Pt 5.67537042 5.01538433 15.02912834 +Pt 8.54437109 4.9692118 14.89088599 +C 5.70014968 2.93763579 17.47488615 +C 5.76108444 3.43815599 18.71071561 +C 5.68320734 3.28689061 16.14971766 +H 5.57255719 1.49917125 17.38970151 +H 5.79934004 4.51160475 18.88158621 +H 5.77453391 2.79422715 19.58412057 +O 3.06202397 -0.03597354 17.22371086 +C 4.21395746 -0.10770826 17.73901854 +C 5.47665162 0.20167993 17.13467295 +H 4.22546803 -0.34580558 18.81539555 +H 6.331167 -0.18570168 17.69442466 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1635, +label = "CCC=[Pt] + C=C=C=[Pt] <=> CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19512e-10,'m^2/(molecule*s)'), n=0.470085, Ea=(170.723,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01298, dn = +|- 0.00166208, dEa = +|- 0.0104678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02144328 1.63019124 12.67282727 +Pt 2.84386856 1.6271091 12.5857261 +Pt 5.69201021 1.61522014 12.61608023 +Pt 1.45049455 4.06846678 12.58093537 +Pt 4.28043291 4.07570601 12.62217618 +Pt 7.09712864 4.06857671 12.61760684 +Pt 2.82815407 6.52723879 12.64387794 +Pt 5.67334866 6.48651864 12.62721155 +Pt 8.53244379 6.53715179 12.60896393 +Pt 0.08117465 -0.04999839 14.94102608 +Pt 2.86028567 -0.03090098 14.90831715 +Pt 5.75863862 -0.12751615 15.10200618 +Pt 1.45957689 2.41139632 14.91698656 +Pt 4.19582383 2.35934292 14.90130006 +Pt 7.17769501 2.43923207 15.13814136 +Pt 2.92623863 4.84511785 14.94193035 +Pt 5.75243441 4.9348228 15.11503762 +Pt 8.60986071 4.89194599 14.86214094 +C 7.24802468 4.10452466 17.85722371 +C 6.45503303 5.04237112 18.77907781 +C 6.50566197 3.79325775 16.57673659 +H 8.20715506 4.55820512 17.58293373 +H 7.48005902 3.15839264 18.36262151 +H 5.50038841 4.59497681 19.07032659 +H 6.24715516 5.98855566 18.27498061 +H 7.02786142 5.24649602 19.68636607 +H 5.4773923 3.13094966 17.03479424 +C 5.65948817 0.25280232 18.21446864 +C 5.63882596 0.72967283 16.96527378 +C 5.51559729 2.0104705 16.34497745 +H 5.54566232 0.91964986 19.06552592 +H 5.78883457 -0.80284949 18.41721636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1636, +label = "OC[Pt] + O=CC#[Pt] <=> OC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22551e-19,'m^2/(molecule*s)'), n=2.57293, Ea=(143.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01078, dn = +|- 0.00138158, dEa = +|- 0.00870117 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00916987 1.61180416 12.59495315 +Pt 2.82472785 1.61057214 12.5992392 +Pt 5.65381942 1.61960816 12.59981572 +Pt 1.40736176 4.09838763 12.55958697 +Pt 4.25078324 4.07631782 12.6240702 +Pt 7.05813791 4.07983677 12.6246572 +Pt 2.84756144 6.55147912 12.65066835 +Pt 5.65442568 6.5154691 12.64150526 +Pt 8.46047372 6.54936514 12.65089913 +Pt -0.03450703 -0.0546236 15.0675928 +Pt 2.82800528 -0.05719966 15.07388722 +Pt 5.64365769 -0.05016211 14.94728416 +Pt 1.39681049 2.48247016 14.86249843 +Pt 4.21843466 2.38031712 14.92384071 +Pt 7.06954525 2.3820461 14.91470908 +Pt 2.79772717 4.85712128 14.91619565 +Pt 5.6382617 4.73812853 15.05873714 +Pt 8.49171341 4.85899007 14.93160596 +O 6.61061782 4.45126554 17.83993666 +C 5.60352739 4.95551008 17.09072215 +H 4.64389978 4.77306472 17.5796035 +H 5.65020248 6.19553267 17.06730476 +H 7.44792415 4.48685901 17.33272519 +O 5.45656896 7.81049245 18.83548819 +C 5.60688643 8.26946696 17.72281002 +C 5.63711341 7.46653274 16.45410541 +H 5.73716304 9.35809499 17.53491061 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1637, +label = "NN=[Pt] + N=[Pt] <=> NN=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32531e-05,'m^2/(molecule*s)'), n=0.342854, Ea=(238.379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05892, dn = +|- 0.00737565, dEa = +|- 0.0464516 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 *2 N u0 p1 c0 {2,S} {4,D} +4 *3 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01309405 1.65647445 12.64950675 +Pt 2.86150253 1.64783795 12.60767722 +Pt 5.68351171 1.66414646 12.63093222 +Pt 1.4597136 4.09303868 12.56632356 +Pt 4.29019811 4.07554011 12.65557127 +Pt 7.10245661 4.10064246 12.59749189 +Pt 2.86024366 6.55230388 12.57777489 +Pt 5.67262045 6.5157401 12.65400904 +Pt 8.51888487 6.57080901 12.5629295 +Pt 0.07179851 0.04844431 14.95815892 +Pt 2.89224135 0.03835495 14.92284536 +Pt 5.75664132 0.04937197 14.89219149 +Pt 1.4488918 2.5023941 14.92172524 +Pt 4.15760566 2.47578519 14.99212298 +Pt 7.22883631 2.48397521 15.02024278 +Pt 2.90894429 4.98814621 14.90889419 +Pt 5.78209059 5.03724873 15.04787432 +Pt 8.65924587 5.01063845 14.8345656 +N 7.16206851 4.08196067 17.54162777 +N 6.53340257 3.75831303 16.44313988 +H 7.88329306 3.46387267 17.89838925 +H 7.04746154 5.01278848 17.9289948 +N 4.30718014 2.45309716 16.88160787 +H 3.52017816 3.00257285 17.27842339 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1638, +label = "CC(C)=[Pt] + vacantX <=> [Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51706e-07,'m^2/(molecule*s)'), n=0.59335, Ea=(61.8797,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04377, dn = +|- 0.0055196, dEa = +|- 0.0347623 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {3,S} +11 *4 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 X u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {11,S} +11 *5 X u0 p0 c0 {10,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02659217 1.64004475 12.63473546 +Pt 2.85433612 1.6477492 12.62599607 +Pt 5.66516834 1.65206906 12.64114375 +Pt 1.42935187 4.08164429 12.58163644 +Pt 4.26396155 4.07935463 12.6408348 +Pt 7.07702149 4.08587303 12.61738336 +Pt 2.83653123 6.54003404 12.5839667 +Pt 5.65506714 6.51403526 12.63148335 +Pt 8.49704556 6.55211156 12.57921577 +Pt -0.000153 -0.00287704 14.95003608 +Pt 2.81073531 -0.03960761 14.91558319 +Pt 5.68860555 -0.01336536 14.90488656 +Pt 1.37338461 2.4482763 14.92043733 +Pt 4.18576555 2.41269234 15.04702265 +Pt 7.09161591 2.49243174 15.10426316 +Pt 2.83371331 4.92860742 14.90999499 +Pt 5.6990481 4.89313614 15.0952104 +Pt 8.55380724 4.93614848 14.87159264 +C 7.02502822 4.08827625 17.75991928 +C 4.93857748 2.84717126 17.11992785 +C 6.16125717 3.56474104 16.62104386 +H 6.43956304 4.77425394 18.38454442 +H 7.91352405 4.61382056 17.40488178 +H 7.34805409 3.25006516 18.38942349 +H 5.19846955 1.95380583 17.69292463 +H 4.28602928 3.50745721 17.69607253 +H 3.70710379 2.12088966 16.54451528 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1639, +label = "[Pt]C=CC#[Pt] + CCC[Pt] <=> CCC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59125e-20,'m^2/(molecule*s)'), n=2.34513, Ea=(30.8173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03517, dn = +|- 0.00445349, dEa = +|- 0.028048 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00539129 1.64679731 12.6223407 +Pt 2.8438866 1.6148701 12.60135129 +Pt 5.68890747 1.66361699 12.62801728 +Pt 1.45206219 4.09429704 12.57408351 +Pt 4.29334842 4.08651817 12.63721408 +Pt 7.10317599 4.09814639 12.63501732 +Pt 2.86792111 6.54472895 12.5703817 +Pt 5.7142089 6.51787963 12.69759016 +Pt 8.50225371 6.56598668 12.62165814 +Pt 0.0594336 0.01399995 14.92537864 +Pt 2.8714756 0.00270839 15.18057142 +Pt 5.77722039 0.01532743 14.87940774 +Pt 1.45556402 2.47527812 14.88631578 +Pt 4.23766087 2.43990243 14.93686757 +Pt 7.21092567 2.53326257 15.09606345 +Pt 2.91506312 4.95212781 14.91032243 +Pt 5.79091481 4.90717309 15.16443458 +Pt 8.63927493 4.96396984 14.88601376 +C 5.57725226 2.89427276 17.51477196 +C 6.50421853 3.69264206 16.70982308 +C 4.55178737 2.38455847 16.7996878 +H 5.75185162 2.71752557 18.57228388 +H 7.29224298 4.17081497 17.29678371 +C 1.90048939 0.3504971 18.10491055 +C 2.29742854 0.50182215 19.58209142 +C 3.10899902 0.19354525 17.20520108 +H 1.2618199 -0.53402212 17.97694029 +H 1.29739434 1.20647497 17.7846208 +H 2.87321267 -0.36148621 19.92642365 +H 1.40739235 0.5851725 20.21003831 +H 2.90256782 1.39962963 19.73838779 +H 3.82772486 -0.55457085 17.5612704 +H 3.73515462 1.22917499 17.29262659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1640, +label = "CC(O)=[Pt] + CC#[Pt] <=> CC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00522737,'m^2/(molecule*s)'), n=-0.948366, Ea=(224.961,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02427, dn = +|- 0.00308969, dEa = +|- 0.0194588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03310238 1.60239694 12.677132 +Pt 2.8209056 1.61426667 12.57832849 +Pt 5.68357833 1.62900886 12.65594338 +Pt 1.3984971 4.07369682 12.5701036 +Pt 4.23656579 4.06702543 12.57905373 +Pt 7.0803408 4.03676628 12.62307274 +Pt 2.83327484 6.5345004 12.63426844 +Pt 5.63229173 6.54428622 12.615824 +Pt 8.48348275 6.52764554 12.58901147 +Pt -0.05503294 -0.09640416 15.1003481 +Pt 2.82905094 -0.03164101 14.9433616 +Pt 5.60298576 -0.04745077 14.9398346 +Pt 1.4104514 2.44291434 14.87712456 +Pt 4.19119621 2.41012534 14.90090304 +Pt 7.01838507 2.44231938 15.20557362 +Pt 2.78350924 4.84183561 14.90104968 +Pt 5.65074422 4.85909195 14.85863272 +Pt 8.48081907 4.89094135 14.92336494 +O 8.06576396 2.19045986 17.87962493 +C 5.9667133 3.14757224 17.98672945 +C 7.06423507 2.57909475 17.13718427 +H 5.21110572 3.6467708 17.3931164 +H 5.49947646 2.30519649 18.51285132 +H 6.3904109 3.81660358 18.74241402 +H 8.70499079 1.57859112 17.36806578 +C 0.00283558 -1.05498236 18.02920996 +C 0.34868815 -0.18205306 16.89747564 +H -0.6347263 -0.47029263 18.70860027 +H -0.53462647 -1.96606398 17.73904476 +H 0.90451854 -1.31130612 18.59736434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1641, +label = "C=C(C)[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10874e-14,'m^2/(molecule*s)'), n=1.60637, Ea=(61.3312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01841, dn = +|- 0.00235019, dEa = +|- 0.0148015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01463991 1.64030833 12.62580454 +Pt 2.84834098 1.61641842 12.55882951 +Pt 5.68337945 1.63427173 12.62728626 +Pt 1.40346802 4.10909167 12.59681117 +Pt 4.23732045 4.08944867 12.58508132 +Pt 7.07402445 4.08858077 12.61698558 +Pt 2.85226413 6.55759585 12.65064301 +Pt 5.63258027 6.56534984 12.63983965 +Pt 8.4900743 6.49334953 12.63967628 +Pt -0.01627922 0.05328414 15.11613172 +Pt 2.85075876 -0.00215371 14.922052 +Pt 5.62318723 -0.02477755 14.93248727 +Pt 1.48460855 2.45718021 14.8227056 +Pt 4.23296 2.45282507 14.90135205 +Pt 7.03847464 2.47574534 15.03103163 +Pt 2.82561906 4.90445565 14.93091133 +Pt 5.63051524 4.92312402 14.88902916 +Pt 8.48462798 4.86475493 15.14909716 +C 6.28391259 2.69567561 17.97920999 +C 8.31704117 3.99577744 17.092449 +C 7.3833913 2.85372355 16.96242026 +H 6.69406703 2.70348418 18.99839621 +H 5.69589798 1.78985192 17.82441943 +H 5.59448059 3.54689298 17.89971569 +H 7.96043067 4.77291771 17.77888789 +H 9.34690457 3.71119004 17.33056044 +N -0.68019463 -0.36079737 17.92041368 +N 0.04908537 0.44596672 17.11859655 +H -0.95585947 0.02510513 18.81672597 +H -1.33131945 -1.0082642 17.47967527 +H -0.27212783 1.54509505 17.21743927 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1642, +label = "NC[Pt] + N#[Pt] <=> NC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.29849e-14,'m^2/(molecule*s)'), n=1.79926, Ea=(135.452,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03606, dn = +|- 0.00456356, dEa = +|- 0.0287412 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01147589 1.66602091 12.60371553 +Pt 2.83881116 1.66738273 12.60357652 +Pt 5.67230972 1.64942485 12.59252891 +Pt 1.42580869 4.06843776 12.61903784 +Pt 4.28227044 4.12166028 12.64121215 +Pt 7.06317859 4.12042485 12.64455988 +Pt 2.85028283 6.55459071 12.61191066 +Pt 5.67520371 6.5496607 12.60458677 +Pt 8.49897249 6.55391652 12.61222874 +Pt -0.07144755 0.00825958 14.92127851 +Pt 2.94582101 0.01595196 14.9176368 +Pt 5.6818097 0.02052503 14.91483323 +Pt 1.4354537 2.47964 15.11222955 +Pt 4.2949704 2.50544784 14.91986406 +Pt 7.071547 2.49868177 14.92267216 +Pt 2.82139457 4.90021645 14.93507155 +Pt 5.69118855 4.94728585 15.17082297 +Pt 8.54413253 4.89610833 14.93249552 +N 4.80427529 5.08003234 18.01355811 +C 5.77159676 5.51063792 17.16650684 +H 6.76313926 5.44673807 17.62132437 +H 5.67975077 6.90948086 16.8790661 +H 5.0195444 4.72711372 18.93483561 +H 3.84660496 5.00171893 17.69961871 +N 5.68475849 7.93067766 16.12639609 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1643, +label = "[Pt]CCC[Pt] + CC=[Pt] <=> [Pt]CCC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46271e-13,'m^2/(molecule*s)'), n=1.42932, Ea=(110.88,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0143, dn = +|- 0.00182878, dEa = +|- 0.0115176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {16,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02805282 1.66194252 12.61779752 +Pt 2.84481746 1.66317719 12.6220831 +Pt 5.66203371 1.66432565 12.64701258 +Pt 1.44172164 4.11330392 12.64031585 +Pt 4.23902028 4.08937622 12.63736993 +Pt 7.08985368 4.08359336 12.60268736 +Pt 2.83338778 6.52308378 12.63185548 +Pt 5.65824509 6.56895965 12.56726967 +Pt 8.4935765 6.55698335 12.58270937 +Pt 0.00296518 0.05630836 14.91415694 +Pt 2.81914664 0.02393003 14.91259382 +Pt 5.66357773 0.0248681 14.89583946 +Pt 1.37831905 2.47473808 14.90602068 +Pt 4.22468397 2.47748803 15.06851251 +Pt 7.06583858 2.50840635 15.1373993 +Pt 2.85729527 4.93804888 15.15556996 +Pt 5.68679064 4.97274324 14.84256065 +Pt 8.49398279 4.95331967 14.90061775 +C 5.54046549 2.26507778 17.79369793 +C 6.84588332 2.79326125 17.20085185 +C 4.25108434 2.54100193 17.05627902 +H 5.45588585 2.6046143 18.84018375 +H 5.57722294 1.16504453 17.837062 +H 6.9369966 3.87081685 17.3626082 +H 7.70208385 2.29462141 17.66205046 +H 3.3737156 2.08733423 17.52900494 +H 3.87205287 3.78441918 17.2516978 +C 2.05127929 4.77381856 18.12032573 +C 3.18129729 4.89039661 17.13027325 +H 1.48362069 5.71138542 18.1020497 +H 1.35713463 3.9703988 17.87186947 +H 2.43211317 4.6288671 19.1375773 +H 3.98891179 5.55797824 17.4482356 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1644, +label = "[Pt]=CCC=[Pt] + OCC[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.72734e-09,'m^2/(molecule*s)'), n=-0.629751, Ea=(137.03,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02333, dn = +|- 0.00297184, dEa = +|- 0.0187166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01446869 1.61898652 12.64630344 +Pt 2.87977759 1.63880928 12.66664012 +Pt 5.6807061 1.60036629 12.63295659 +Pt 1.41957576 4.05858608 12.59373293 +Pt 4.27368818 4.04171046 12.61075331 +Pt 7.08300888 4.08474029 12.5713908 +Pt 2.86152043 6.5091528 12.61276511 +Pt 5.64793822 6.56745444 12.62379619 +Pt 8.50209457 6.53599302 12.617304 +Pt -0.07969267 0.00282821 15.19065576 +Pt 2.81317991 -0.05696895 14.95613004 +Pt 5.67739278 -0.24088628 14.97052753 +Pt 1.46052288 2.37222513 14.96524621 +Pt 4.36437428 2.27441083 15.17760049 +Pt 7.1267546 2.50821592 14.94022536 +Pt 2.88347259 4.71828949 14.88424531 +Pt 5.65650411 4.94757073 14.88878308 +Pt 8.49911116 4.83538626 14.91806128 +C 6.40921454 1.16030297 17.41592827 +C 5.92731146 2.30928865 16.5489907 +C 6.86601565 -0.0391234 16.60817646 +H 7.22932992 1.52177377 18.05894998 +H 5.61083424 0.82840053 18.10163721 +H 5.80203863 3.2785619 17.13405918 +H 7.01399421 -0.92362503 17.22858592 +O 3.85407744 5.47857525 19.47946623 +C 4.49455879 4.34036179 18.83438453 +C 5.78265472 4.73332891 18.2114987 +H 3.76254711 4.01852529 18.08295634 +H 4.62587991 3.51971518 19.54953336 +H 5.80197736 5.63459192 17.60933614 +H 6.72868459 4.4137993 18.63587134 +H 4.47624298 5.83381863 20.1305064 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1645, +label = "O=CC=[Pt] + ON=[Pt] <=> ON=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.30728e-09,'m^2/(molecule*s)'), n=1.10679, Ea=(131.239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00761, dn = +|- 0.000976184, dEa = +|- 0.00614798 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {6,D} +4 *2 N u0 p1 c0 {2,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {3,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01246813 1.63843061 12.6276587 +Pt 2.84962512 1.6234231 12.56283361 +Pt 5.67286944 1.64474281 12.60528986 +Pt 1.41894993 4.11110024 12.58177455 +Pt 4.24900421 4.09752355 12.58340099 +Pt 7.07466117 4.08863218 12.62001686 +Pt 2.85985054 6.56662936 12.65016532 +Pt 5.64389757 6.56597104 12.64176647 +Pt 8.4927746 6.50243237 12.62551331 +Pt -0.01039334 0.08299158 15.15248487 +Pt 2.8322427 0.0340411 14.94632255 +Pt 5.62280342 0.01234656 14.90716609 +Pt 1.47973128 2.48417739 14.8234942 +Pt 4.23654596 2.47443459 14.90938674 +Pt 7.04411158 2.46246579 14.99165177 +Pt 2.8496965 4.92883807 14.91186803 +Pt 5.64138473 4.93876141 14.91229038 +Pt 8.49233407 4.92701922 14.99755154 +O 8.59552846 4.39799098 17.14791235 +C 7.97942082 3.40170244 17.6463304 +C 7.27304951 2.38077503 16.96339333 +H 8.03665546 3.3301516 18.74163775 +H 6.5401843 1.82548836 17.54021421 +O 1.12925161 0.6178091 17.70608966 +N -0.05553405 0.48983051 17.08424779 +H 1.87265122 0.44004788 17.05419957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1646, +label = "O=CC=[Pt] + NN=[Pt] <=> O=CC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22849e-07,'m^2/(molecule*s)'), n=0.507768, Ea=(112.856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02187, dn = +|- 0.00278766, dEa = +|- 0.0175566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03759505 1.62670094 12.65424477 +Pt 2.80678399 1.62796355 12.56830963 +Pt 5.64768045 1.63157213 12.59944708 +Pt 1.41507782 4.092174 12.56673271 +Pt 4.24950995 4.09617505 12.61777499 +Pt 7.06405499 4.07160053 12.61069803 +Pt 2.85225567 6.55392768 12.66039467 +Pt 5.62557009 6.53104185 12.66148195 +Pt 8.47923944 6.53093669 12.5672646 +Pt -0.03435548 0.0172623 15.16323714 +Pt 2.83077159 -8.161e-05 14.89874686 +Pt 5.60033103 -0.0481782 14.89516831 +Pt 1.37794044 2.46420387 14.88873288 +Pt 4.15515573 2.42493134 14.88708914 +Pt 6.97919964 2.42437786 15.01262136 +Pt 2.77317179 4.87396363 14.92095132 +Pt 5.64537777 4.90216673 14.9779088 +Pt 8.48235611 4.89405905 14.89299616 +O 5.83282587 4.7238893 17.14709015 +C 5.96918296 3.55455098 17.62777701 +C 6.4472675 2.39473745 16.97868917 +H 5.70360574 3.45948447 18.6935233 +H 5.95058248 1.48915467 17.34329181 +N 0.05656723 1.0450144 17.79795589 +N 0.24412535 0.02412954 17.10778638 +H 0.27246591 0.92050054 18.79511553 +H -0.75849278 1.9044497 17.48395761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1647, +label = "CCO[Pt] + [Pt]C=N <=> N=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23934e-11,'m^2/(molecule*s)'), n=0.589289, Ea=(35.041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02, dn = +|- 0.00255128, dEa = +|- 0.0160679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0162247 1.65534971 12.61309685 +Pt 2.85598067 1.6492743 12.59737354 +Pt 5.70016533 1.66693665 12.63080513 +Pt 1.43691445 4.14026536 12.5656342 +Pt 4.2626924 4.11007656 12.57913111 +Pt 7.10642357 4.08752167 12.62372587 +Pt 2.86614457 6.58197354 12.62757054 +Pt 5.6812456 6.56785914 12.59800252 +Pt 8.48047239 6.59414527 12.64866805 +Pt 0.05655066 0.04446579 15.01009866 +Pt 2.93112702 0.01638375 15.05772472 +Pt 5.7157649 0.04002869 14.94113997 +Pt 1.47967147 2.58433582 14.83894439 +Pt 4.28768197 2.51459771 14.9081066 +Pt 7.11520418 2.52943942 15.03261194 +Pt 2.88645849 4.96089105 14.93025135 +Pt 5.69547808 4.94783666 14.87623057 +Pt 8.57248143 4.96575457 14.92801504 +O 7.36873746 2.2386396 17.17744063 +C 7.4609218 3.35287853 18.08541835 +C 6.09407694 3.95303407 18.37365116 +H 7.89850356 2.95428702 19.01041738 +H 8.14625529 4.11436664 17.68796273 +H 5.65788604 4.38775745 17.46820816 +H 5.41071377 3.18911117 18.75203112 +H 6.18767409 4.74785381 19.11969766 +N 2.02635155 0.39097397 16.96233709 +C 0.77820073 0.59347523 16.78373957 +H -0.16516176 1.41512928 17.24733348 +H 2.53709319 0.71078616 17.78235588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1648, +label = "CC(C)=[Pt] + NN=[Pt] <=> NN[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22081e-07,'m^2/(molecule*s)'), n=0.546504, Ea=(121.274,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01343, dn = +|- 0.00171826, dEa = +|- 0.0108216 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {10,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00719533 1.67510457 12.65104235 +Pt 2.84067639 1.59533542 12.66626567 +Pt 5.70607035 1.68870374 12.6221934 +Pt 1.40135398 4.11093285 12.65090477 +Pt 4.22792535 4.0785217 12.55037177 +Pt 7.11148714 4.09526603 12.63360645 +Pt 2.86109424 6.551606 12.57904091 +Pt 5.68261501 6.57355348 12.58081249 +Pt 8.51921298 6.56177387 12.60640209 +Pt 0.05100136 0.04852332 14.91817222 +Pt 2.88228623 0.02777212 15.10638494 +Pt 5.78571145 0.10249953 14.86526001 +Pt 1.47066841 2.49355962 14.9297522 +Pt 4.26671017 2.49603844 14.92222839 +Pt 7.10585001 2.55797234 15.21710611 +Pt 2.8781124 4.95461082 14.92969707 +Pt 5.61698349 4.93587849 14.78574077 +Pt 8.6016297 5.00911937 15.03619652 +C 8.1988062 2.21740056 17.98340982 +C 6.42569626 3.97831243 17.74290338 +C 7.18023546 2.93975873 17.14773336 +H 8.10770412 2.47869957 19.04293049 +H 9.21305258 2.45141962 17.6368383 +H 8.09467496 1.13475071 17.86387746 +H 6.4421946 4.02169195 18.83540703 +H 5.44686145 4.20281974 17.31407151 +H 7.02166271 5.04207381 17.29352345 +N 4.26056158 -0.68038197 17.61206589 +N 3.48676985 -1.25223407 16.64193335 +H 4.57744975 -1.35123406 18.31137325 +H 5.00529749 -0.07038508 17.26201255 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1649, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47632e-07,'m^2/(molecule*s)'), n=0.584244, Ea=(142.067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0246, dn = +|- 0.00313115, dEa = +|- 0.0197199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {8,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06453228 1.58359924 12.80442096 +Pt 2.81451271 1.64698506 12.58245305 +Pt 5.674685 1.64421172 12.63428036 +Pt 1.43236698 4.07365193 12.58734417 +Pt 4.25900014 4.09252748 12.59672639 +Pt 7.1148408 4.04923033 12.59120656 +Pt 2.84385864 6.53536637 12.64920679 +Pt 5.63299318 6.55970786 12.62326384 +Pt 8.50150305 6.55268171 12.57079897 +Pt 0.04403859 0.02262283 15.37812269 +Pt 2.85797559 0.03206953 14.86958646 +Pt 5.70515364 0.01715118 14.92083529 +Pt 1.39066327 2.45592519 14.94139451 +Pt 4.24967139 2.37584567 14.96589775 +Pt 7.0524411 2.52278653 15.34678977 +Pt 2.81254702 4.934753 15.01574093 +Pt 5.82685316 4.96884789 14.87233827 +Pt 8.59499953 4.94351474 14.86128566 +C 5.03300837 4.21430422 17.22886538 +C 6.41140238 4.00691338 16.69060917 +C 4.243914 4.04775562 15.99957485 +H 4.70607725 3.80931227 18.19674806 +H 4.85984404 5.50972054 17.39520093 +H 7.2360572 4.3558221 17.31423157 +C 1.37074434 0.19429874 18.09331784 +C -1.07945191 -0.48708646 18.13302957 +C 0.21078339 -0.42230289 17.34535069 +H 1.22644865 1.28273925 18.13445915 +H 2.33148893 0.01667576 17.60397457 +H 1.41258464 -0.17844724 19.12399272 +H -0.88923578 -0.82942357 19.15804178 +H -1.82444273 -1.13289473 17.66747042 +H -1.51387322 0.52006268 18.19001263 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1650, +label = "CC(=O)[Pt] + CC=[Pt] <=> CC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.99227e-19,'m^2/(molecule*s)'), n=2.47041, Ea=(142.755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01153, dn = +|- 0.00147752, dEa = +|- 0.00930537 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02075257 1.63051943 12.63692446 +Pt 2.82263346 1.6363046 12.59451686 +Pt 5.66745376 1.62847732 12.63321093 +Pt 1.40042958 4.08363976 12.58224951 +Pt 4.24976892 4.08498989 12.58076228 +Pt 7.07202435 4.10213037 12.58329162 +Pt 2.82496125 6.5501284 12.62019545 +Pt 5.63312289 6.56938798 12.64461333 +Pt 8.50925423 6.56822419 12.6476625 +Pt -0.02156211 -0.03401924 15.126915 +Pt 2.81177526 0.00350532 14.94734281 +Pt 5.6405605 -0.03043123 15.13276344 +Pt 1.39382043 2.43943669 14.91732275 +Pt 4.2300416 2.43995026 14.90693453 +Pt 7.05672975 2.55105824 14.98632094 +Pt 2.81557881 4.83440392 14.87260467 +Pt 5.65107728 4.91043196 14.92009625 +Pt 8.47256226 4.90691403 14.92232868 +O 8.27447935 2.70433756 17.89991203 +C 5.85133733 2.78994382 18.12736867 +C 7.17460353 2.35892857 17.53292384 +H 5.01208617 2.27344972 17.66400565 +H 5.88616233 2.57096248 19.20036767 +H 5.73512733 3.86820685 17.99499632 +C 7.07358235 -0.84435329 17.83916868 +C 7.05410342 -0.10768138 16.52549123 +H 6.18998588 -0.59380391 18.43601329 +H 7.07212258 -1.9252186 17.66896204 +H 7.97333017 -0.58068188 18.40620416 +H 7.08839867 1.2168024 17.01864843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1651, +label = "O=CC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.76878e-14,'m^2/(molecule*s)'), n=1.69374, Ea=(108.917,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02524, dn = +|- 0.00321208, dEa = +|- 0.0202296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0089382 1.63281162 12.62922466 +Pt 2.86182507 1.64061013 12.61221462 +Pt 5.67850463 1.63879078 12.61592787 +Pt 1.43163369 4.08722524 12.57455109 +Pt 4.26843867 4.09263472 12.61024695 +Pt 7.0959481 4.07024708 12.63088093 +Pt 2.85097223 6.5530387 12.62735713 +Pt 5.66726477 6.52698003 12.63852897 +Pt 8.54278355 6.55481348 12.63554981 +Pt 0.11826324 -0.04405201 15.05423556 +Pt 2.8494465 -0.00253424 14.92452832 +Pt 5.60930245 -0.03743659 15.05828485 +Pt 1.45621616 2.47278882 14.90437816 +Pt 4.17988344 2.43750285 14.99148169 +Pt 7.1619854 2.45450885 15.03899559 +Pt 2.81527042 4.90475844 14.8957065 +Pt 5.69806373 4.98369638 15.04696604 +Pt 8.54032972 4.91358038 14.90668138 +O 5.43395359 3.31914857 18.56599283 +C 5.64098972 2.86568873 17.48870054 +C 5.62878448 3.29495338 16.08892108 +H 6.07303228 1.61959289 17.3192725 +O 8.43871367 0.03210051 18.03929683 +C 7.96566402 0.28009998 16.97423097 +C 6.80129643 0.9005734 16.37462145 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1652, +label = "O=CC[Pt] + O[Pt] <=> O=CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00524e-15,'m^2/(molecule*s)'), n=0.687346, Ea=(55.3849,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01778, dn = +|- 0.00227107, dEa = +|- 0.0143031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00067567 1.62192716 12.57006992 +Pt 2.82863798 1.61444145 12.58159812 +Pt 5.66201603 1.61928598 12.58151241 +Pt 1.43669124 4.07774503 12.625292 +Pt 4.25141407 4.08744045 12.65784666 +Pt 7.0612399 4.07325542 12.62304512 +Pt 2.82555232 6.51281899 12.6006647 +Pt 5.65988637 6.50578777 12.61248974 +Pt 8.48876257 6.5176754 12.59010821 +Pt 0.00403601 -0.0266544 14.88016738 +Pt 2.83051839 -0.04074974 14.9122425 +Pt 5.65027284 -0.03796795 14.90076156 +Pt 1.40242266 2.37795311 14.92234889 +Pt 4.24055442 2.36839995 14.89934562 +Pt 7.09074701 2.37168282 14.91693309 +Pt 2.79195177 4.8361556 14.98961687 +Pt 5.70561203 4.81430685 15.06671083 +Pt 8.48456313 4.84423947 14.91185879 +O 6.86845067 5.62150284 18.96498092 +C 5.68072551 4.75764033 17.10163619 +C 6.38921704 5.8027692 17.85264405 +H 5.86102468 3.76097601 17.51707428 +H 4.28995928 4.95674956 17.21337506 +H 6.44318792 6.81120155 17.36935621 +O 3.09569502 5.06601127 17.10836982 +H 2.64997425 4.36007501 17.607472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1653, +label = "ON[Pt] + N=[Pt] <=> ON=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.25268e-13,'m^2/(molecule*s)'), n=1.55361, Ea=(91.6195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00859, dn = +|- 0.00110241, dEa = +|- 0.00694296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {7,S} +6 *3 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0237053 1.66855199 12.64235434 +Pt 2.85452211 1.65776121 12.55991122 +Pt 5.71934524 1.67874171 12.60802974 +Pt 1.4681631 4.12161001 12.5871573 +Pt 4.27699241 4.1052608 12.64172018 +Pt 7.12295437 4.14338686 12.59696648 +Pt 2.83083488 6.60234396 12.68853727 +Pt 5.66597593 6.50589042 12.63551965 +Pt 8.55215115 6.5951176 12.59463323 +Pt 0.15546723 0.05456074 14.97360512 +Pt 2.87824891 0.02235082 14.85711144 +Pt 5.87228964 0.1771319 15.13289546 +Pt 1.55668312 2.53974855 14.93174603 +Pt 4.23985104 2.48182085 14.88364637 +Pt 7.37596816 2.60649134 14.93241314 +Pt 2.96376066 5.01150538 14.95798575 +Pt 5.79714693 4.92658144 15.14668437 +Pt 8.71347716 5.07690618 14.87756976 +O 7.31761477 4.03947724 17.55878223 +N 6.47118881 3.51763923 16.54217871 +H 5.76066426 2.56913121 16.85013533 +H 6.86402519 3.81498642 18.39179612 +N 5.02925119 1.48351785 16.49847375 +H 4.34075031 1.03117455 17.10416782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1654, +label = "CC=[Pt] + C$[Pt] <=> CC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.02972e-13,'m^2/(molecule*s)'), n=1.60337, Ea=(177.722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03073, dn = +|- 0.00389942, dEa = +|- 0.0245585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00821546 1.64542769 12.64730008 +Pt 2.83301343 1.62903947 12.56010072 +Pt 5.69633671 1.64561701 12.61575196 +Pt 1.45164965 4.09517649 12.58338566 +Pt 4.27657218 4.10846046 12.61958835 +Pt 7.1013861 4.10412051 12.63477698 +Pt 2.8309169 6.56743489 12.64880739 +Pt 5.67728798 6.49682344 12.63697913 +Pt 8.53709747 6.57017183 12.61269345 +Pt 0.10045072 -0.00746015 14.94455902 +Pt 2.85890985 -0.00655434 14.90733611 +Pt 5.76826905 0.03751237 15.17964157 +Pt 1.47161368 2.46566554 14.90538382 +Pt 4.18277447 2.45989644 14.86422019 +Pt 7.24641554 2.56164357 15.10018026 +Pt 2.90582394 4.94485924 14.94703469 +Pt 5.72281185 4.93714032 15.23604649 +Pt 8.64301683 4.99232735 14.87988972 +C 7.17554574 4.11466047 17.92633727 +C 6.486993 3.77702468 16.6364059 +H 8.05329226 4.74269841 17.74547981 +H 6.48408773 4.66271428 18.57553941 +H 7.49689574 3.20506387 18.44320275 +H 5.6273201 2.74490915 16.98599736 +C 5.56643784 1.81390321 16.06414032 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1655, +label = "CC=C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07732e-07,'m^2/(molecule*s)'), n=0.506445, Ea=(143.646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01117, dn = +|- 0.00143062, dEa = +|- 0.00900999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03199676 1.5951076 12.60526034 +Pt 2.88440924 1.63909718 12.6470555 +Pt 5.65903671 1.61700884 12.66761691 +Pt 1.43463444 4.06824082 12.59330145 +Pt 4.2662504 4.07143641 12.62077518 +Pt 7.07130305 4.09048281 12.60215394 +Pt 2.83992482 6.54981428 12.59399598 +Pt 5.69435036 6.52189437 12.63834224 +Pt 8.52765571 6.54827262 12.63119341 +Pt 0.04463149 -0.01704887 15.0074808 +Pt 2.8617378 -0.00026442 14.94503129 +Pt 5.61766703 0.04214861 15.13022239 +Pt 1.43688836 2.42186852 14.91471942 +Pt 4.27003777 2.49834547 15.16785374 +Pt 7.14760279 2.42470513 14.88651311 +Pt 2.76162629 4.88682222 14.88032036 +Pt 5.75199035 4.8460155 15.0482219 +Pt 8.50621341 4.87569818 14.9093876 +C 3.48622599 3.01953095 18.10626832 +C 4.65479556 3.20965942 17.14253936 +C 5.22572584 4.56506088 16.9564241 +H 3.20133418 1.96772069 18.15216936 +H 3.80277872 3.33403158 19.10919213 +H 2.61242383 3.60619213 17.82156024 +H 5.48927731 2.55900842 17.44327903 +H 5.89134102 4.99662861 17.71284106 +O 1.78217391 7.12007121 18.06610551 +C 3.30858206 6.16603415 16.35304378 +C 2.17485694 6.8667645 16.96080739 +H 4.15673656 5.49660586 17.05120337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1656, +label = "CCO[Pt] + C=[Pt] <=> CC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73665e-13,'m^2/(molecule*s)'), n=1.50523, Ea=(184.809,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06843, dn = +|- 0.00852783, dEa = +|- 0.053708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.002969 1.63071363 12.61801269 +Pt 2.85073545 1.63804591 12.5747343 +Pt 5.6860787 1.64206767 12.61000954 +Pt 1.42038769 4.08259885 12.56472469 +Pt 4.29323553 4.09607878 12.64007405 +Pt 7.05292238 4.0749837 12.72483918 +Pt 2.85353969 6.53656463 12.58615085 +Pt 5.68990086 6.49420848 12.64975791 +Pt 8.50522095 6.52608847 12.56435106 +Pt 0.03918099 0.03795304 14.9200614 +Pt 2.93237551 0.05153947 14.88476364 +Pt 5.68272421 -0.01970497 14.87741722 +Pt 1.48417508 2.47194519 14.90063416 +Pt 4.29528232 2.47458081 14.91768082 +Pt 7.14039784 2.41969366 15.02100758 +Pt 2.83595545 4.86949058 14.87490992 +Pt 5.65087747 5.06728452 15.4757135 +Pt 8.54747967 4.91504371 14.90397435 +O 7.1272687 1.88420882 17.22494463 +C 7.46160163 2.75427078 18.1091962 +C 6.30258847 4.36101743 17.61400656 +H 7.05485945 2.61137362 19.11788422 +H 8.44894807 3.23396964 18.06421323 +H 6.28519353 5.16361542 18.34143217 +H 5.47760917 3.66700817 17.61490405 +H 7.15559081 4.34803432 16.93442345 +C 4.75053147 6.51963164 16.66572474 +H 3.91319502 6.14376892 17.25558644 +H 5.46758214 7.07910875 17.26775994 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1657, +label = "[Pt]CCC[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69967e-12,'m^2/(molecule*s)'), n=1.50804, Ea=(144.553,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01249, dn = +|- 0.00159985, dEa = +|- 0.0100758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03834454 1.64438814 12.61675647 +Pt 2.83673197 1.64687073 12.62318834 +Pt 5.65263756 1.64589112 12.6468961 +Pt 1.42889385 4.09692063 12.63920704 +Pt 4.22693885 4.06842718 12.6444374 +Pt 7.07566505 4.06881455 12.60726927 +Pt 2.82563096 6.50649855 12.62966925 +Pt 5.64880387 6.54899921 12.56857854 +Pt 8.48351977 6.5376424 12.58460571 +Pt -0.01846988 0.01842182 14.91858431 +Pt 2.79628921 -0.01348158 14.90952225 +Pt 5.6459162 -0.01534349 14.89394465 +Pt 1.35356892 2.44041196 14.90270452 +Pt 4.20539119 2.44324164 15.06622414 +Pt 7.04343159 2.47081179 15.13400544 +Pt 2.81612185 4.90743509 15.1510208 +Pt 5.65211073 4.94060573 14.85810644 +Pt 8.4665202 4.91512627 14.90672045 +C 5.50707249 2.19202146 17.78302897 +C 6.81729752 2.72137835 17.20100559 +C 4.23256045 2.438337 17.0278819 +H 5.40301625 2.53413949 18.82731138 +H 5.54646672 1.09028726 17.83538381 +H 6.9101614 3.79583105 17.37583958 +H 7.67472011 2.22131406 17.65706714 +H 3.33207458 2.05121346 17.51668578 +H 3.75233911 3.79626608 17.25107729 +O 1.9349857 4.6763399 17.93591256 +C 3.07572533 4.8260497 17.16084357 +H 3.76381998 5.58542027 17.55254206 +H 2.0657273 5.10966972 18.79402772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1658, +label = "[Pt]CCC#[Pt] + ON[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66303e-14,'m^2/(molecule*s)'), n=1.64552, Ea=(90.257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01195, dn = +|- 0.00153028, dEa = +|- 0.00963766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05471621 1.65962204 12.65036306 +Pt 2.8518873 1.61444603 12.68809384 +Pt 5.66905396 1.67152987 12.68718975 +Pt 1.4019425 4.07651915 12.59012418 +Pt 4.22780681 4.06796705 12.60650748 +Pt 7.06352487 4.09427016 12.59548156 +Pt 2.81762454 6.5467295 12.58151929 +Pt 5.65457519 6.582513 12.60179725 +Pt 8.48227823 6.5679855 12.61713112 +Pt -0.06359957 0.01874521 14.94149899 +Pt 2.77731416 -0.0739252 15.22857837 +Pt 5.68349245 0.02665794 14.929676 +Pt 1.38583303 2.41190785 14.91791363 +Pt 4.13683146 2.38125758 15.0576614 +Pt 7.1095832 2.50352805 15.18274358 +Pt 2.79538813 4.91845473 14.90393894 +Pt 5.55222018 4.92321684 14.87704731 +Pt 8.55106092 4.91478408 14.9173782 +C 7.03838366 4.69275881 17.42196769 +C 6.98529793 3.17529118 17.09310526 +C 7.03598104 5.44071167 16.11075306 +H 6.17134283 4.98336679 18.03650339 +H 7.93700836 4.92856877 18.00953904 +H 7.5670911 2.57891958 17.8036556 +H 5.60240664 2.84817566 17.22746435 +O 3.52923023 3.3522293 17.90815807 +N 4.4137757 2.5366304 17.14531473 +H 4.3305264 1.62080954 17.59947915 +H 3.29464323 4.0749514 17.28307228 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1659, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28096e-12,'m^2/(molecule*s)'), n=1.53479, Ea=(78.9746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01479, dn = +|- 0.00189143, dEa = +|- 0.0119122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01905718 1.65028799 12.58413098 +Pt 2.84311105 1.61950645 12.60819931 +Pt 5.681716 1.64082053 12.60449444 +Pt 1.4419747 4.09417675 12.56422879 +Pt 4.27060874 4.11610182 12.57871032 +Pt 7.07572383 4.10888969 12.59988147 +Pt 2.83179244 6.57849294 12.63129773 +Pt 5.69370252 6.55018611 12.6579646 +Pt 8.50533604 6.55977877 12.60630149 +Pt 0.06033992 0.05963279 14.93228282 +Pt 2.90738308 0.04875454 15.08780617 +Pt 5.7608297 0.05272311 15.00555969 +Pt 1.46253877 2.49338651 14.91370507 +Pt 4.2786556 2.52371029 14.85766715 +Pt 7.1435381 2.49418873 14.90534354 +Pt 2.87363874 4.93485245 14.89482003 +Pt 5.71553461 4.96368651 14.99996188 +Pt 8.56032459 4.89265685 14.85516069 +O 5.80475254 3.85397116 19.33278191 +O 6.94499467 5.61681673 18.67385204 +O 5.39363016 4.65052087 17.27430021 +C 6.05256616 4.75628037 18.34137477 +H 5.14026604 3.24021007 18.97741908 +N 9.21665843 7.32368936 16.94951258 +C 7.95641804 7.15469647 16.892767 +H 7.26990458 6.41418354 17.83673649 +H 9.77857298 7.16127267 17.78216835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1660, +label = "OO[Pt] + C#[Pt] <=> C$[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62595e-09,'m^2/(molecule*s)'), n=0.169811, Ea=(101.424,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01076, dn = +|- 0.00137941, dEa = +|- 0.00868748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00355373 1.62599945 12.60600805 +Pt 2.8534062 1.63275407 12.62225006 +Pt 5.6652777 1.62832108 12.61880499 +Pt 1.41780523 4.07545543 12.59872915 +Pt 4.25745108 4.0725756 12.62251362 +Pt 7.07741524 4.07300903 12.61340112 +Pt 2.83879604 6.52895963 12.59515283 +Pt 5.66919153 6.51727314 12.61325668 +Pt 8.49545705 6.52577632 12.59711849 +Pt 0.01087362 -0.02225859 14.92842164 +Pt 2.84249463 -0.0182658 14.93121518 +Pt 5.67032865 -0.05709981 14.91769588 +Pt 1.42779149 2.42745875 14.93482495 +Pt 4.21924992 2.40834584 15.0813913 +Pt 7.12643334 2.39646328 15.00421015 +Pt 2.81249647 4.89736413 14.91985666 +Pt 5.67317801 4.93566748 15.03891413 +Pt 8.52750452 4.89504334 14.92915671 +O 8.02549383 4.11507131 18.12621411 +O 7.04536296 3.19067003 18.41983896 +H 8.76894518 3.57437987 17.76680486 +C 5.69868875 3.2597881 16.09795879 +H 5.92621154 3.273575 17.22653306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1661, +label = "C=CC=[Pt] + O=C=C=[Pt] <=> C=CC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12735e-14,'m^2/(molecule*s)'), n=1.69645, Ea=(164.467,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02339, dn = +|- 0.00297863, dEa = +|- 0.0187593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04501372 1.64072138 12.65427019 +Pt 2.79656202 1.60079705 12.60903436 +Pt 5.66154907 1.64038923 12.60659168 +Pt 1.39348288 4.09547875 12.61290826 +Pt 4.25846614 4.10473391 12.61734925 +Pt 7.06474286 4.08418718 12.62258455 +Pt 2.82268343 6.53922053 12.58323479 +Pt 5.6540595 6.51535027 12.66320342 +Pt 8.47165051 6.547727 12.60972173 +Pt -0.02179107 -0.02277916 14.92783782 +Pt 2.81628291 0.10387768 15.08727782 +Pt 5.67222145 -0.00929113 14.89926186 +Pt 1.39959923 2.44964341 14.95276367 +Pt 4.17184529 2.43642583 14.86877786 +Pt 7.09421377 2.38950068 15.08899972 +Pt 2.82602182 4.90212198 14.91237235 +Pt 5.59112587 4.84904495 15.13365494 +Pt 8.59077961 4.8774243 14.9277384 +C 5.49984906 2.98166444 17.78012185 +C 5.60867418 3.59750949 18.97228337 +C 6.19964882 3.37306586 16.56395193 +H 4.86616573 2.10080961 17.68811741 +H 5.05075297 3.23735174 19.82668521 +H 6.23223438 4.47324975 19.11863106 +H 7.1305423 4.24472789 17.01360676 +O 7.09068726 7.10985014 18.06693243 +C 7.13010699 6.64692667 16.96277727 +C 7.229238 5.35476812 16.30808612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1662, +label = "[Pt]=CCC#[Pt] + NN[Pt] <=> [Pt]#CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62125e-12,'m^2/(molecule*s)'), n=1.58438, Ea=(198.875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02543, dn = +|- 0.00323538, dEa = +|- 0.0203763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} +14 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0306684 1.64010299 12.59643171 +Pt 2.83910836 1.62258612 12.5619758 +Pt 5.70131369 1.65841886 12.70860567 +Pt 1.42482213 4.09937963 12.60201614 +Pt 4.24755136 4.09379954 12.62072166 +Pt 7.07706745 4.06637527 12.64611642 +Pt 2.81760669 6.52076528 12.62259431 +Pt 5.6561 6.50478217 12.62443981 +Pt 8.49565626 6.54788852 12.58447928 +Pt -0.03000424 0.02918701 14.88420738 +Pt 2.80845884 0.01136599 14.90932844 +Pt 5.63169811 -0.02219322 14.95612854 +Pt 1.37959562 2.43007978 14.84039023 +Pt 4.17158522 2.38655018 14.93460172 +Pt 7.02970455 2.41652884 15.36424054 +Pt 2.76358334 4.95337514 15.12080877 +Pt 5.7232881 4.96781488 15.06072427 +Pt 8.51751794 4.91791435 14.8896244 +C 4.8448463 3.86635159 17.41804454 +C 6.23244106 4.00640856 16.76843407 +C 4.10920556 3.94985909 16.12151497 +H 4.67202611 2.94600783 17.99121357 +H 4.67403216 4.72847911 18.07576635 +H 7.28834762 3.41231058 17.48528983 +N 7.61550165 1.27584373 18.2958762 +N 7.90556097 2.32742597 17.40273368 +H 6.60491748 1.16700978 18.34079503 +H 7.9964355 0.40115265 17.93222728 +H 8.92042151 2.42196203 17.32662155 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1663, +label = "C=[Pt] + N#[Pt] <=> C#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.87469e-07,'m^2/(molecule*s)'), n=0.63388, Ea=(252.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02031, dn = +|- 0.0025908, dEa = +|- 0.0163168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} +5 *1 N u0 p1 c0 {6,T} +6 *2 X u0 p0 c0 {5,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 C u0 p0 c0 {5,S} {6,T} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02680926 1.62936256 12.6144025 +Pt 2.85523097 1.6412187 12.61542039 +Pt 5.65390388 1.64596557 12.66941378 +Pt 1.42251847 4.0804517 12.58294338 +Pt 4.25478129 4.0686392 12.65762024 +Pt 7.07590779 4.07756615 12.6040103 +Pt 2.83290132 6.53456897 12.58491522 +Pt 5.65175186 6.50539951 12.61448904 +Pt 8.50059828 6.53965627 12.58489117 +Pt 0.01904391 -0.00273683 14.9337852 +Pt 2.81957929 -0.03352217 14.89175961 +Pt 5.71287009 -0.02253556 14.9222771 +Pt 1.40067127 2.44092412 14.8931869 +Pt 4.18319323 2.41804358 15.04082492 +Pt 7.1669837 2.47693428 15.06004074 +Pt 2.84507002 4.93373042 14.91467019 +Pt 5.71997293 4.92970004 15.06320206 +Pt 8.56732714 4.93754001 14.89761791 +C 6.5529311 3.76966567 16.48024813 +H 7.20875545 4.16235226 17.26545741 +H 5.61047299 3.1791714 17.02461295 +N 4.48340019 2.42161308 16.8196995 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1664, +label = "CN[Pt] + O[Pt] <=> N=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66528e-14,'m^2/(molecule*s)'), n=1.50999, Ea=(219.018,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06481, dn = +|- 0.00809068, dEa = +|- 0.0509549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02568254 1.65318543 12.65344066 +Pt 2.80868746 1.63105924 12.55037823 +Pt 5.68304563 1.63548934 12.64143105 +Pt 1.43231202 4.09593616 12.57650043 +Pt 4.25841759 4.11792794 12.59027255 +Pt 7.07528976 4.11384456 12.59230329 +Pt 2.81597525 6.56855545 12.6443855 +Pt 5.64779016 6.51223298 12.65860304 +Pt 8.50393698 6.57428665 12.59635353 +Pt 0.04427321 0.04161544 14.95814881 +Pt 2.83641739 0.05265715 14.91230996 +Pt 5.70390642 0.03673984 15.05663115 +Pt 1.45604644 2.49442939 14.93059834 +Pt 4.18795094 2.47838323 14.80494738 +Pt 7.18054257 2.57510361 14.98750019 +Pt 2.87854045 4.93360084 14.92862857 +Pt 5.70006272 4.96274243 15.12803913 +Pt 8.59204788 4.9877532 14.8520156 +N 6.45778705 3.70488639 16.57081502 +C 5.777587 1.94850474 17.70266271 +H 5.54054329 2.14339026 18.74574678 +H 4.98167525 2.0467592 16.99149093 +H 6.78175516 1.67828377 17.45470444 +H 7.23960656 4.18065009 17.04048649 +O 5.41599337 -0.06128233 17.19774612 +H 6.16406661 -0.58847309 17.52870217 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1665, +label = "N[Pt] + [Pt]C#N <=> N=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.38279e-08,'m^2/(molecule*s)'), n=0.690877, Ea=(130.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01472, dn = +|- 0.00188204, dEa = +|- 0.0118531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {7,D} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03322289 1.65183234 12.65142681 +Pt 2.81039882 1.62827474 12.55573882 +Pt 5.67426526 1.64622062 12.60074602 +Pt 1.41661273 4.09959116 12.59589647 +Pt 4.25795154 4.09811105 12.59844712 +Pt 7.09127033 4.099757 12.62968349 +Pt 2.83756288 6.5476823 12.59537594 +Pt 5.65453404 6.50934392 12.65004189 +Pt 8.50118378 6.54133839 12.59420513 +Pt 0.02784399 0.02731237 14.94369106 +Pt 2.84614417 0.0364191 14.9147866 +Pt 5.70448294 0.05409317 14.91335784 +Pt 1.44608907 2.46544615 14.91954033 +Pt 4.18965994 2.42977939 14.85458436 +Pt 7.12232949 2.47179501 15.03695322 +Pt 2.88863222 4.92981239 14.91188377 +Pt 5.68868917 4.94547338 15.03401543 +Pt 8.62634928 4.99242014 14.96245596 +N 6.32115299 3.66053358 16.49920202 +H 5.56266747 3.21959523 17.03250244 +H 7.51568825 4.36197708 17.10872909 +N 9.36375388 5.52377157 17.85099478 +C 8.54121554 4.98884845 17.18977315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1666, +label = "C[Pt] + O=C[Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21486e-15,'m^2/(molecule*s)'), n=1.05824, Ea=(183.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00355, dn = +|- 0.000456325, dEa = +|- 0.00287392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *2 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02496307 1.64107826 12.66169413 +Pt 2.82340403 1.63350394 12.59809382 +Pt 5.69794545 1.63685287 12.64704816 +Pt 1.42224251 4.06818774 12.59488011 +Pt 4.25586517 4.07407151 12.58449455 +Pt 7.0896003 4.0476701 12.63955294 +Pt 2.83444246 6.52613563 12.57915498 +Pt 5.67773648 6.53019757 12.57007267 +Pt 8.50258443 6.53535486 12.56990013 +Pt 0.03478074 -0.07755439 14.87922775 +Pt 2.86589783 -0.03546022 14.91428477 +Pt 5.6713447 -0.03727756 14.91412202 +Pt 1.50153196 2.43613883 14.93143405 +Pt 4.27101961 2.42462894 14.90244924 +Pt 7.12995027 2.41537526 15.27003329 +Pt 2.85761862 4.88583528 14.91245815 +Pt 5.67582619 4.89720088 14.88240875 +Pt 8.52178683 4.92190211 14.89166298 +C 6.64531317 2.97930339 17.50727832 +H 7.16029662 2.79055159 18.4515785 +H 5.65388052 2.53748056 17.53869902 +H 6.64837149 4.05186401 17.33362114 +O 9.27783832 2.18967833 17.18250274 +C 8.11725351 1.7805562 16.97400339 +H 7.75994769 0.84892308 17.43403417 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1667, +label = "CCO[Pt] + C=C=[Pt] <=> C=C(C)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16186e-13,'m^2/(molecule*s)'), n=1.53428, Ea=(274.792,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08438, dn = +|- 0.0104374, dEa = +|- 0.0657347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01379811 1.64503253 12.65334959 +Pt 2.84086978 1.59587251 12.64187911 +Pt 5.6889856 1.63786403 12.62607651 +Pt 1.44182265 4.06927141 12.56680366 +Pt 4.2517692 4.07228217 12.57065948 +Pt 7.08844254 4.07193162 12.59957162 +Pt 2.84754265 6.53584069 12.58774595 +Pt 5.68636491 6.55803671 12.61760751 +Pt 8.49195983 6.55809145 12.6100998 +Pt 0.01977858 -0.01961909 14.9331016 +Pt 2.86226176 -0.02579602 15.18115639 +Pt 5.70973418 -0.01199457 14.91073015 +Pt 1.46702527 2.45859775 14.92375082 +Pt 4.26554047 2.45741865 14.90679976 +Pt 7.13994565 2.4682911 15.05751579 +Pt 2.86324082 4.89791257 14.92256329 +Pt 5.64917228 4.90325956 14.85247954 +Pt 8.56844815 4.90340245 14.82961586 +O 6.84450268 2.6789284 17.15616547 +C 7.60393579 3.37054471 17.97300019 +C 7.32742625 5.24825081 17.84253661 +H 7.30045406 3.24611338 19.01900089 +H 8.68692201 3.35371707 17.81300197 +H 7.68499406 5.56572732 18.81290564 +H 6.26040516 5.19061157 17.67921863 +H 8.02582493 5.27794412 17.01014442 +C 2.77978343 0.69655705 18.16705678 +C 2.87468736 -0.1049737 17.11774802 +H 2.67352778 1.76521285 17.98606633 +H 2.8067671 0.36260158 19.19638048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1668, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40362e-16,'m^2/(molecule*s)'), n=1.60796, Ea=(175.974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01761, dn = +|- 0.00224939, dEa = +|- 0.0141666 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0070319 1.63440665 12.59089332 +Pt 2.83606941 1.63841697 12.58416061 +Pt 5.66799743 1.63569846 12.59253913 +Pt 1.4182423 4.08860354 12.58564634 +Pt 4.2667379 4.09823813 12.6326649 +Pt 7.05838557 4.09988316 12.6464197 +Pt 2.84039592 6.53849291 12.60291207 +Pt 5.66681778 6.52075641 12.63540692 +Pt 8.49899845 6.53822346 12.58984056 +Pt 0.00774817 0.02290308 14.94532981 +Pt 2.85426769 0.02759667 14.90598852 +Pt 5.66933645 0.00643154 14.91698958 +Pt 1.42697578 2.46052933 14.92417322 +Pt 4.24725257 2.44772026 14.91059253 +Pt 7.10303123 2.43261081 14.91554764 +Pt 2.81756899 4.90679945 14.92908221 +Pt 5.66974479 4.92468222 15.12941908 +Pt 8.52440456 4.90791077 14.91683651 +O 7.18054131 4.10234083 18.63461175 +C 5.58621018 4.89965113 17.10451467 +C 6.85595206 5.0137657 17.89137444 +H 4.86980063 4.2020411 17.54760811 +H 4.96364263 6.11299495 17.35450411 +H 7.46854304 5.92325441 17.75740036 +O -1.20620589 -0.54173516 18.04791718 +O 0.72400495 0.59725385 18.4285658 +C 0.08457607 -0.26003525 17.90237631 +H -1.49699733 -1.16954473 17.34710237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1669, +label = "CC=[Pt] + OO[Pt] <=> CC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.73371e-19,'m^2/(molecule*s)'), n=2.56813, Ea=(33.0056,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03447, dn = +|- 0.00436644, dEa = +|- 0.0274997 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00990888 1.64095909 12.61032474 +Pt 2.83666167 1.6158525 12.58874266 +Pt 5.67822954 1.6380219 12.60706044 +Pt 1.40686142 4.10716034 12.61379246 +Pt 4.25635309 4.10612869 12.60274642 +Pt 7.0727219 4.08363215 12.60022923 +Pt 2.83673603 6.54111304 12.57767407 +Pt 5.68205063 6.53789931 12.6492129 +Pt 8.49250629 6.52869351 12.65657047 +Pt -0.01136832 -0.01167669 14.91409122 +Pt 2.82371613 0.04595243 15.0408958 +Pt 5.6978036 0.01079543 14.91187891 +Pt 1.44338272 2.43769679 14.89487042 +Pt 4.23558377 2.45638759 14.88269779 +Pt 7.09128315 2.42658868 15.04486934 +Pt 2.85169426 4.90798453 14.9253538 +Pt 5.65485741 4.89462964 15.04285212 +Pt 8.52598457 4.91441131 15.00427515 +C 6.59954934 3.82425699 17.76636498 +C 6.95833687 3.99464119 16.30698941 +H 6.53512329 4.80022123 18.25877662 +H 5.63335617 3.31979501 17.83882437 +H 7.35443628 3.22073812 18.28202585 +H 8.15771424 4.65928338 16.60039258 +O 6.20970369 8.28025346 17.70071749 +O 7.18183078 7.40054037 17.0844098 +H 5.4038694 7.72150746 17.68479056 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1670, +label = "NN[Pt] + O=C=C[Pt] <=> NN=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.35754e-13,'m^2/(molecule*s)'), n=1.64273, Ea=(111.238,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02273, dn = +|- 0.00289601, dEa = +|- 0.018239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03785757 1.65116037 12.67997825 +Pt 2.80579067 1.61562819 12.5479012 +Pt 5.68572912 1.64570452 12.59274399 +Pt 1.42259311 4.09270977 12.61160757 +Pt 4.27649002 4.09752631 12.59131393 +Pt 7.10622266 4.1030021 12.64152475 +Pt 2.84978216 6.54335085 12.59435547 +Pt 5.66546758 6.50771059 12.65106553 +Pt 8.51217189 6.53097793 12.61140506 +Pt 0.05050075 -0.00948022 14.96480368 +Pt 2.85660264 0.01186578 14.91543733 +Pt 5.72810645 0.04946569 14.90335163 +Pt 1.46613859 2.43359153 14.91874564 +Pt 4.20274645 2.41798477 14.82472346 +Pt 7.14010836 2.46702252 15.06973545 +Pt 2.91848513 4.91398374 14.89818338 +Pt 5.71632433 4.87985115 15.07381496 +Pt 8.65644658 4.98402947 15.01699038 +N 5.60980659 3.08923056 17.58935635 +N 6.42778953 3.6116166 16.64029842 +H 5.37306383 3.75569971 18.32186782 +H 4.80805145 2.55586108 17.2399761 +H 7.52407661 4.29288434 17.14364244 +O 10.5041639 3.96113393 18.32878725 +C 8.56550546 5.04435523 17.16320459 +C 9.63325476 4.50121821 17.77310875 +H 8.30685263 6.03650923 17.53416961 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1671, +label = "NC[Pt] + NO[Pt] <=> NC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39431e-13,'m^2/(molecule*s)'), n=1.79899, Ea=(107.322,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04817, dn = +|- 0.00606139, dEa = +|- 0.0381745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0011188 1.62162331 12.57308141 +Pt 2.82809504 1.60859292 12.58454511 +Pt 5.66660927 1.60961544 12.58322597 +Pt 1.43737997 4.06887572 12.6239602 +Pt 4.26026403 4.07425936 12.6327662 +Pt 7.05094482 4.07315394 12.6398265 +Pt 2.83204666 6.50547603 12.60508788 +Pt 5.66358537 6.49694447 12.61720288 +Pt 8.49331578 6.50859867 12.59078222 +Pt 0.01153958 -0.03481636 14.88808241 +Pt 2.84488039 -0.04558493 14.91565604 +Pt 5.65259193 -0.04505708 14.91573739 +Pt 1.40619669 2.3668531 14.93012003 +Pt 4.25203128 2.37481718 14.89354368 +Pt 7.09316239 2.36255861 14.9233172 +Pt 2.78656381 4.82750968 14.96139557 +Pt 5.72627746 4.83516173 15.10327656 +Pt 8.49819588 4.84108308 14.92078472 +N 6.22584779 5.83030895 17.91333849 +C 5.72942378 4.79895221 17.19103224 +H 6.06416022 3.84506969 17.5972168 +H 4.39110344 4.85153955 17.13481812 +H 6.01575852 6.78538476 17.66217804 +H 6.88210604 5.68930176 18.66780667 +O 11.64920386 4.83340845 17.14480348 +N 11.15354796 5.87023045 17.97366552 +H 10.91663343 6.66032473 17.36602768 +H 10.28980987 5.50362609 18.37079974 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1672, +label = "CC(C)[Pt] + C[Pt] <=> CC(C)=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1905e-18,'m^2/(molecule*s)'), n=2.70628, Ea=(180.916,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0334, dn = +|- 0.00423345, dEa = +|- 0.0266622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01432582 1.63230534 12.65023877 +Pt 2.83380673 1.63260641 12.58221054 +Pt 5.68243751 1.64752369 12.63651341 +Pt 1.41662132 4.08734134 12.58683118 +Pt 4.24786315 4.0895827 12.59631499 +Pt 7.0783508 4.05638253 12.6458464 +Pt 2.84319411 6.54666435 12.61851675 +Pt 5.65404986 6.543309 12.61057158 +Pt 8.49232927 6.53772562 12.57648541 +Pt 0.00248303 -0.0095611 15.02557424 +Pt 2.83861457 0.00252017 14.9200204 +Pt 5.64265387 -0.01293221 14.90377981 +Pt 1.43205583 2.45467457 14.89714883 +Pt 4.23592659 2.45498828 14.90861209 +Pt 7.07552487 2.45889102 15.19587767 +Pt 2.82687112 4.89959835 14.92244612 +Pt 5.65723229 4.91518239 14.92912708 +Pt 8.49413006 4.91829028 14.90632411 +C 8.08767307 3.22066472 17.97830081 +C 5.90565629 1.95369733 17.97621777 +C 7.18806474 2.25861516 17.23007609 +H 8.18441373 2.90497768 19.0258952 +H 7.64095456 4.22183677 17.98029973 +H 9.08390564 3.29871911 17.5397705 +H 5.3419626 1.131705 17.53254465 +H 6.13172802 1.70493911 19.02205619 +H 5.26002935 2.8396979 17.98459359 +H 7.82164019 1.16716702 17.15577727 +C 0.00538526 -0.01486229 17.71570946 +H 0.6813933 0.6062627 18.29737975 +H 0.52593027 -0.83770181 17.23375767 +H -0.88870859 -0.34483509 18.23743904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1673, +label = "[Pt]CCC=[Pt] + OC=[Pt] <=> [Pt]CCC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12618e-14,'m^2/(molecule*s)'), n=1.58259, Ea=(110.596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02016, dn = +|- 0.00257094, dEa = +|- 0.0161917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {14,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {6,S} +15 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00602159 1.60246109 12.60492194 +Pt 2.80359868 1.58835888 12.65418245 +Pt 5.63911815 1.60120934 12.56694985 +Pt 1.43514679 4.03245541 12.60097605 +Pt 4.26341285 4.07090374 12.62081732 +Pt 7.05599903 4.08850899 12.59482432 +Pt 2.8601908 6.51508949 12.62208531 +Pt 5.65417657 6.51729411 12.68445145 +Pt 8.46662708 6.52580209 12.6178987 +Pt -0.03496948 0.00314464 15.09729927 +Pt 2.94156255 -0.14652864 15.08093125 +Pt 5.70104612 -0.05887246 14.89904229 +Pt 1.36352134 2.38874324 15.09685828 +Pt 4.20882055 2.39830868 14.90505811 +Pt 6.98683429 2.44243198 14.82060357 +Pt 2.82915408 4.84345774 14.93161183 +Pt 5.62458612 4.85159524 15.11531749 +Pt 8.53985264 4.79720569 14.8660898 +C 7.04490408 5.57386955 17.67887047 +C 5.75487326 4.91426508 17.20472346 +C 7.39171923 6.89012315 17.03811433 +H 7.89797741 4.88530342 17.53426638 +H 6.98888355 5.7288198 18.77262174 +H 4.87663917 5.47570771 17.52892548 +H 5.66984029 3.88466649 17.55731148 +H 8.25500506 7.3781605 17.50057673 +O 1.11279726 0.96160026 17.72611466 +C 0.43431299 1.33150326 16.6760032 +H -0.47501329 1.86529771 17.00292663 +H 2.04427907 0.39745862 17.36831673 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1674, +label = "CC=[Pt] + ON=[Pt] <=> N#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.68799e-13,'m^2/(molecule*s)'), n=1.18387, Ea=(115.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02914, dn = +|- 0.00370055, dEa = +|- 0.023306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} +products: +1 *4 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00974566 1.63280021 12.62494638 +Pt 2.83097757 1.61396521 12.6082384 +Pt 5.69035429 1.63917863 12.63870017 +Pt 1.41482063 4.06811243 12.61388088 +Pt 4.25165608 4.07729142 12.58432978 +Pt 7.07986977 4.04783493 12.64078561 +Pt 2.83994268 6.53475202 12.60877236 +Pt 5.6743986 6.53361104 12.61085786 +Pt 8.46497279 6.54440408 12.61494787 +Pt -0.07961693 -0.08533978 14.94023879 +Pt 2.93279277 -0.07209893 15.13980934 +Pt 5.64387791 -0.04046834 14.90453782 +Pt 1.43749776 2.54834076 14.94885427 +Pt 4.26445479 2.44454797 14.89642873 +Pt 7.08166298 2.42260526 15.19686607 +Pt 2.84289396 4.88398403 14.9116205 +Pt 5.66600656 4.86714334 14.90930446 +Pt 8.50109692 4.91242521 14.91345988 +C 6.39664934 1.65917838 18.06489784 +C 7.28925289 2.37238616 17.11473621 +H 5.48615921 2.27121628 18.15327841 +H 6.08030775 0.677594 17.71042572 +H 6.85194712 1.5882908 19.05661379 +H 7.88296467 3.17831766 17.53934392 +O 0.70223665 1.23579516 17.60776589 +N 1.34276478 0.85041057 15.92894453 +H 0.42420443 0.33207366 17.84579537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1675, +label = "CC=[Pt] + NN[Pt] <=> NN=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.09459e-19,'m^2/(molecule*s)'), n=2.44257, Ea=(98.0763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00778, dn = +|- 0.00099871, dEa = +|- 0.00628985 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03016013 1.63123 12.66597606 +Pt 2.81972533 1.63445966 12.57910051 +Pt 5.66936675 1.64378756 12.63129839 +Pt 1.39926026 4.08815823 12.579322 +Pt 4.23593543 4.09069066 12.58803266 +Pt 7.06589005 4.06177238 12.62937997 +Pt 2.83822413 6.5508384 12.63151512 +Pt 5.63027309 6.55718383 12.63452815 +Pt 8.48029632 6.53765774 12.57014452 +Pt -0.02917444 0.00551316 15.09263712 +Pt 2.82758746 0.00843302 14.91206552 +Pt 5.605851 -0.01199231 14.90217294 +Pt 1.42203473 2.47519498 14.89889123 +Pt 4.20802423 2.45932034 14.90156629 +Pt 7.0559375 2.47649727 15.13663804 +Pt 2.80117598 4.89275016 14.91403234 +Pt 5.64456363 4.90299464 14.90399556 +Pt 8.48213108 4.92742742 14.91491658 +C 5.99707479 2.15705567 17.9971233 +C 7.15900312 2.43472169 17.09547375 +H 5.32031748 3.02364526 17.99194044 +H 5.40397984 1.29871457 17.67129427 +H 6.32512037 2.01311252 19.03523285 +H 7.93185301 3.08281979 17.5223281 +N -0.7282292 -0.77678164 17.82736882 +N -0.03607601 0.15397518 17.13174653 +H -1.16710199 -0.46537222 18.68709195 +H -1.23727109 -1.48034404 17.28556141 +H -0.41940028 1.18846711 17.33881441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1676, +label = "NO[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.64964e-07,'m^2/(molecule*s)'), n=0.550782, Ea=(75.194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01934, dn = +|- 0.00246731, dEa = +|- 0.0155391 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00517458 1.6443547 12.60466392 +Pt 2.79944881 1.67446039 12.653203 +Pt 5.64180074 1.65123401 12.6157853 +Pt 1.41818049 4.09351464 12.65148677 +Pt 4.22479866 4.11376528 12.62034914 +Pt 7.06849493 4.10079301 12.56868505 +Pt 2.809784 6.54446027 12.59968434 +Pt 5.66276897 6.56526693 12.59614845 +Pt 8.49882163 6.58532436 12.61052208 +Pt 0.02096043 -0.05104775 14.91582848 +Pt 2.84084358 0.02465582 14.93778027 +Pt 5.66015102 0.06533036 15.06219833 +Pt 1.37014447 2.46765982 15.04282539 +Pt 4.23273496 2.490705 14.95560326 +Pt 7.04135292 2.56502734 14.88699443 +Pt 2.80710969 4.87252439 15.06427384 +Pt 5.66366126 4.93498558 14.92096152 +Pt 8.45567026 4.98207541 14.89400807 +O 7.87472572 2.19105978 17.30271979 +N 9.27922719 2.34323166 17.10899 +H 9.543944 3.21106305 17.58035862 +H 9.75721692 1.55987183 17.56025272 +O 6.79052308 -2.13394919 17.95672579 +C 7.17694796 -0.18401717 16.46142063 +C 6.99327937 -1.54554247 16.92561998 +H 7.57413941 1.03863791 17.07393142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1677, +label = "CCO[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74486e-17,'m^2/(molecule*s)'), n=1.33825, Ea=(12.3949,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02458, dn = +|- 0.00312847, dEa = +|- 0.019703 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00770098 1.62521273 12.61982881 +Pt 2.87455142 1.59437725 12.62688713 +Pt 5.69528068 1.61187928 12.64464008 +Pt 1.45892457 4.05541629 12.5634797 +Pt 4.26423043 4.05444542 12.59233315 +Pt 7.10030111 4.06341632 12.57969185 +Pt 2.81334573 6.54051951 12.67443901 +Pt 5.70248627 6.54756858 12.60503109 +Pt 8.52528126 6.53752194 12.61218167 +Pt 0.0600531 -0.0716924 14.93212626 +Pt 2.79650886 -0.12194304 15.05197569 +Pt 5.77356604 -0.11138372 15.14049735 +Pt 1.51256678 2.41154484 14.90382042 +Pt 4.31170841 2.47474725 14.97262683 +Pt 7.25633397 2.43328219 14.96608385 +Pt 2.90400595 4.84391176 14.94512893 +Pt 5.68953456 4.8570572 14.86761698 +Pt 8.59624917 4.83206546 14.82487857 +O 7.02187014 2.70912073 17.13141437 +C 8.00354512 2.20129468 18.05463367 +C 7.67654942 2.68434112 19.46255912 +H 8.0291169 1.10361531 18.00478075 +H 8.98242288 2.573191 17.73270113 +H 7.64152317 3.77599533 19.49454139 +H 6.71178255 2.29654606 19.79738537 +H 8.44483345 2.34244766 20.16190162 +C 3.21255551 -0.4906479 17.16457114 +C 4.30678685 0.23030178 16.6408583 +C 4.9154805 1.43971043 16.5917975 +H 3.28377023 -1.55738936 17.34135247 +H 2.53519775 0.05082789 17.8217284 +H 5.99716115 2.10363204 17.1415917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1678, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.71801e-15,'m^2/(molecule*s)'), n=1.30449, Ea=(35.9456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06217, dn = +|- 0.00777131, dEa = +|- 0.0489435 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03261194 1.62871142 12.64744879 +Pt 2.82478516 1.62797968 12.59238522 +Pt 5.66287316 1.65140305 12.64407399 +Pt 1.43176006 4.0799492 12.5817397 +Pt 4.26179503 4.07697453 12.64342613 +Pt 7.06743998 4.07828361 12.62732171 +Pt 2.86073557 6.55394679 12.6314876 +Pt 5.64224265 6.51076092 12.65019041 +Pt 8.49873304 6.55207001 12.57598666 +Pt -0.01413192 -0.01250446 15.16847615 +Pt 2.85403983 -0.06080283 14.93100364 +Pt 5.68828017 0.00023648 14.91785787 +Pt 1.39078932 2.50153714 14.9303133 +Pt 4.20663026 2.42809873 15.01971148 +Pt 7.06195857 2.49822146 15.11994154 +Pt 2.84666024 4.92853831 14.91941461 +Pt 5.69571824 4.86201546 15.12219937 +Pt 8.552311 4.93620992 14.85925998 +C 5.33557236 3.07703175 17.55026918 +C 6.36115554 3.66906076 16.72557902 +C 4.24190715 2.45693008 17.00028077 +H 5.45089191 3.13608625 18.63587293 +H 7.18479099 4.13955794 17.2653997 +N 1.88117078 1.12227781 17.42905281 +C 1.46836189 0.91208695 16.19731077 +H 1.5887836 0.52132128 18.19184636 +H 2.89339649 1.70969619 17.47109494 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1679, +label = "CN[Pt] + OC#[Pt] <=> CN=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00478e-10,'m^2/(molecule*s)'), n=1.72336, Ea=(183.192,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01005, dn = +|- 0.00128816, dEa = +|- 0.00811277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02173223 1.61896251 12.64729778 +Pt 2.83165161 1.62097055 12.56062005 +Pt 5.6802079 1.63458487 12.63849124 +Pt 1.4344517 4.07465005 12.5788497 +Pt 4.25832826 4.07475457 12.64098797 +Pt 7.08014758 4.09349503 12.60169656 +Pt 2.8000294 6.54496276 12.6559516 +Pt 5.63029407 6.47561788 12.63346562 +Pt 8.52057233 6.55904404 12.59723985 +Pt 0.0350458 -0.04156204 14.97201838 +Pt 2.79028965 -0.07272567 14.86272441 +Pt 5.73163799 0.11817496 15.19538588 +Pt 1.46184079 2.44008923 14.91188875 +Pt 4.13006425 2.35391202 14.92851584 +Pt 7.28946268 2.51729122 14.96676397 +Pt 2.88842734 4.90940672 14.94456409 +Pt 5.71999053 4.82628389 15.16539644 +Pt 8.63270756 4.98665709 14.85262211 +N 6.43645579 3.46170691 16.58798811 +C 7.2330634 3.93417693 17.72413943 +H 8.08680878 4.54637101 17.40788149 +H 6.59473562 4.52338951 18.39344922 +H 7.61940449 3.06696277 18.27141795 +H 5.62172081 2.45695026 16.87247724 +O 4.20008959 0.8570247 17.60421428 +C 4.89862819 1.37259483 16.58690889 +H 3.73256483 0.030857 17.31762161 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1680, +label = "CC(C)=[Pt] + CN=[Pt] <=> CC(C)[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51996e-07,'m^2/(molecule*s)'), n=0.623593, Ea=(156.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02199, dn = +|- 0.00280234, dEa = +|- 0.0176491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04930486 1.6198037 12.78306421 +Pt 2.81021851 1.63897655 12.57758664 +Pt 5.69600237 1.63567416 12.62229457 +Pt 1.45945045 4.08484963 12.64420261 +Pt 4.25290011 4.08396048 12.57653036 +Pt 7.1158383 4.06115453 12.60705824 +Pt 2.85073116 6.52681677 12.63305669 +Pt 5.64809983 6.57629063 12.58341849 +Pt 8.50797197 6.543302 12.58234692 +Pt 0.0325442 0.0404677 15.12678245 +Pt 2.88491891 0.01793387 14.90117251 +Pt 5.68341702 -0.0047154 14.91689961 +Pt 1.42336464 2.43105667 14.98072813 +Pt 4.25254347 2.40096344 14.84938604 +Pt 7.04447346 2.49270405 15.36491807 +Pt 2.81042929 4.8143935 15.06110348 +Pt 5.79403499 4.90879921 14.77200234 +Pt 8.55051087 4.90565511 14.90124483 +C 7.7141919 3.58806966 18.07997926 +C 5.86645825 1.84377018 18.07768398 +C 6.60445464 2.91446007 17.30007536 +H 7.38053396 3.83442879 19.09628542 +H 8.0806757 4.49491494 17.59207492 +H 8.56539218 2.90046999 18.1621623 +H 6.52371046 0.97348973 18.20035759 +H 4.96076107 1.50385748 17.57471759 +H 5.60692226 2.2077498 19.08042008 +N 4.37886461 5.48424407 16.18204385 +C 4.79362415 5.03328224 17.4316938 +H 5.47059749 5.72220919 17.94499798 +H 4.00054154 4.62812527 18.06802616 +H 5.6092352 3.97567919 17.2881687 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1681, +label = "[Pt]=CCC=[Pt] + CC=[Pt] <=> CC[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56836e-13,'m^2/(molecule*s)'), n=1.32357, Ea=(107.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01727, dn = +|- 0.00220599, dEa = +|- 0.0138933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {16,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {9,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01830235 1.65359759 12.6361292 +Pt 2.85709113 1.65163199 12.60271627 +Pt 5.7042473 1.64565677 12.62776386 +Pt 1.48317997 4.08877315 12.61578473 +Pt 4.2739894 4.0818329 12.6764608 +Pt 7.09936465 4.05964606 12.62313362 +Pt 2.86916974 6.49315074 12.62364165 +Pt 5.66721601 6.52880965 12.60086592 +Pt 8.51075845 6.54126676 12.56737843 +Pt 0.02872955 0.04531463 14.92087727 +Pt 2.85405261 0.00623457 14.88566037 +Pt 5.73446332 -0.05947518 14.84973287 +Pt 1.40709131 2.4267509 14.91155741 +Pt 4.23829455 2.34005716 14.98142647 +Pt 7.05751875 2.48947257 15.46398849 +Pt 2.92357238 4.86697888 15.20134056 +Pt 5.77465278 4.99734387 14.96359743 +Pt 8.60488676 4.90036456 14.8348453 +C 5.43469416 3.45341795 17.4724669 +C 6.44858203 4.18480024 16.67803546 +C 5.29156878 2.19919863 16.69486226 +H 5.63867428 3.34197683 18.54469823 +H 4.37832951 4.07863103 17.40813686 +H 7.22537643 4.71061268 17.23061867 +H 5.23526542 1.26961707 17.25888702 +C 2.20140384 4.07885152 18.08620605 +C 3.11752315 4.82862744 17.16027728 +H 1.22011901 4.57017873 18.09048767 +H 2.03936843 3.0463252 17.76885903 +H 2.58678042 4.09309111 19.11246158 +H 3.54036862 5.75058336 17.57241316 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1682, +label = "CC(O)[Pt] + O=C[Pt] <=> OC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.58671e-19,'m^2/(molecule*s)'), n=2.35907, Ea=(281.84,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03987, dn = +|- 0.00503728, dEa = +|- 0.0317247 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03476881 1.6174671 12.70265062 +Pt 2.81531844 1.62479585 12.58459798 +Pt 5.67535229 1.6277423 12.6322653 +Pt 1.41173741 4.06978644 12.58382499 +Pt 4.24019872 4.07448028 12.58108181 +Pt 7.08793283 4.05150913 12.61369594 +Pt 2.84292694 6.53701407 12.62586468 +Pt 5.64354813 6.54759759 12.59770744 +Pt 8.4935071 6.53053538 12.58055696 +Pt 0.04177619 -0.08990331 15.13035179 +Pt 2.84369852 -0.02549509 14.90659978 +Pt 5.66931774 -0.02719088 14.92396028 +Pt 1.39445634 2.4219367 14.92746703 +Pt 4.20691889 2.41926426 14.89941485 +Pt 7.02527055 2.46855589 15.16961331 +Pt 2.81125193 4.86699788 14.91311545 +Pt 5.65892471 4.87887435 14.85450469 +Pt 8.50842922 4.89612365 14.9153167 +O 7.09000295 3.76190609 17.83302144 +C 7.81714357 1.05044422 17.85622922 +C 6.71848811 2.66014854 17.16318172 +H 7.00683028 0.5879033 17.31673501 +H 8.60527026 1.63166558 17.41501797 +H 7.76195152 1.03787115 18.94174384 +H 5.76184188 2.31586261 17.55289283 +H 7.80897804 4.22905243 17.35961514 +O 5.75310682 6.85797158 17.67789786 +C 4.59358245 6.8480513 17.29216201 +H 3.89325496 6.01971942 17.49418122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1683, +label = "CC#[Pt] + OC#[Pt] <=> C$[Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05662e-08,'m^2/(molecule*s)'), n=1.64287, Ea=(469.616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10999, dn = +|- 0.0134447, dEa = +|- 0.0846742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {3,S} {7,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01130067 1.63489043 12.61325552 +Pt 2.83135835 1.60795058 12.60734036 +Pt 5.67382978 1.63501816 12.61310943 +Pt 1.41060456 4.10072959 12.59095418 +Pt 4.25184837 4.10088133 12.5907572 +Pt 7.07807605 4.08416281 12.59718736 +Pt 2.8312687 6.5420462 12.58833697 +Pt 5.68978166 6.54884487 12.67436344 +Pt 8.46672778 6.54890892 12.67466838 +Pt -0.02102353 -0.01126967 14.9328631 +Pt 2.83130227 0.08145391 15.27842884 +Pt 5.68376557 -0.01103565 14.93281079 +Pt 1.43662718 2.46108369 14.88147736 +Pt 4.22597819 2.46120525 14.88170784 +Pt 7.07804293 2.36152266 15.05264667 +Pt 2.8313853 4.90242102 14.92651103 +Pt 5.61426716 4.90788219 14.99560543 +Pt 8.54189274 4.90798903 14.99471763 +C 7.08142734 5.23266996 18.09114212 +C 7.07849879 4.06318426 15.97224862 +H 7.08194065 4.81022394 19.09317524 +H 6.14147168 5.44568907 17.62786682 +H 8.02100652 5.44649187 17.62737442 +O 2.83315773 1.26297445 17.91258926 +C 2.83161023 0.2138397 17.13755261 +H 2.83321769 1.00895978 18.8531111 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1684, +label = "C=[Pt] + OC#[Pt] <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31429e-10,'m^2/(molecule*s)'), n=1.57953, Ea=(116.912,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00767, dn = +|- 0.00098434, dEa = +|- 0.00619935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 O u0 p2 c0 {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {8,T} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01365856 1.64327771 12.64157871 +Pt 2.83526852 1.62413633 12.61262261 +Pt 5.68628492 1.64705817 12.63822724 +Pt 1.41134332 4.08592958 12.5941412 +Pt 4.24880524 4.0859856 12.59131575 +Pt 7.07976335 4.06046672 12.63888646 +Pt 2.8305676 6.54356248 12.59431225 +Pt 5.67393017 6.54074351 12.61270228 +Pt 8.46886359 6.55325319 12.62230077 +Pt -0.01721132 -0.06006675 14.95314283 +Pt 2.86586216 -0.01818155 15.15565555 +Pt 5.65359055 -0.01545776 14.91628647 +Pt 1.4606922 2.50230493 14.95238597 +Pt 4.282434 2.45755451 14.91679307 +Pt 7.0890619 2.44696649 15.20231788 +Pt 2.84147306 4.90032475 14.9111312 +Pt 5.67669684 4.87251925 14.91725566 +Pt 8.50368636 4.921788 14.91703617 +C 7.17575326 2.39431723 17.16149252 +H 6.48210207 1.72893423 17.67833453 +H 7.40097139 3.32796623 17.67996374 +O 1.04886258 1.03344143 17.4170076 +C 1.34823514 0.86303417 16.16857627 +H 0.08824989 1.58633689 17.42655957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1685, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10717e-14,'m^2/(molecule*s)'), n=1.4018, Ea=(47.5829,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0437, dn = +|- 0.00551063, dEa = +|- 0.0347058 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03735383 1.64373088 12.63097067 +Pt 2.82660478 1.61147288 12.61095611 +Pt 5.65615333 1.64040152 12.65966131 +Pt 1.44714204 4.06616977 12.55543002 +Pt 4.26092748 4.09944965 12.6098172 +Pt 7.05385005 4.07299301 12.60200421 +Pt 2.80474834 6.57043169 12.65022214 +Pt 5.66600344 6.54012872 12.6870853 +Pt 8.48958135 6.5434729 12.57979985 +Pt -0.01243902 -0.0060754 14.966597 +Pt 2.80190991 -0.08842017 15.01870585 +Pt 5.6671011 -0.06733895 15.03014946 +Pt 1.39954409 2.40765808 14.91035311 +Pt 4.17979383 2.53892124 14.93622677 +Pt 7.12109951 2.48021459 15.12362817 +Pt 2.84084731 4.91938598 14.92114569 +Pt 5.69880569 4.88939656 15.10418224 +Pt 8.5647185 4.82583841 14.7881651 +C 5.46705355 3.10448286 17.49543071 +C 6.44305536 3.77442627 16.68057325 +C 4.47920198 2.40174264 16.87032359 +H 5.60103043 3.0600558 18.57675222 +H 7.27365164 4.23021508 17.22181547 +N 4.21262175 -0.07233901 16.51942754 +H 4.23165272 -0.90139057 17.1218803 +H 4.1895917 1.10397552 17.04290147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1686, +label = "CC(O)=[Pt] + OC=[Pt] <=> CC(O)[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70051e-12,'m^2/(molecule*s)'), n=1.24595, Ea=(86.2223,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04639, dn = +|- 0.00584285, dEa = +|- 0.0367981 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02193733 1.63880541 12.68627337 +Pt 2.82885025 1.65169604 12.57353624 +Pt 5.68528515 1.66305852 12.63599828 +Pt 1.41677438 4.10216691 12.57978946 +Pt 4.24213197 4.1065181 12.57817506 +Pt 7.08558438 4.062808 12.62664112 +Pt 2.84987866 6.5757797 12.64189261 +Pt 5.64636494 6.58046281 12.60888637 +Pt 8.49587196 6.55965181 12.57501054 +Pt -0.01730637 0.01413223 15.13929355 +Pt 2.84973515 0.04757749 14.91392697 +Pt 5.63609132 0.04640257 14.92281919 +Pt 1.42167376 2.49229486 14.89656746 +Pt 4.21932329 2.49013923 14.88937597 +Pt 7.06299254 2.58825063 15.19264343 +Pt 2.80766806 4.920889 14.91208004 +Pt 5.65602043 4.96217625 14.85712845 +Pt 8.50976477 4.98710457 14.8968007 +O 8.04849887 3.70728556 17.65674836 +C 5.78065282 2.99185686 17.99317405 +C 7.04830234 2.89372728 17.18219903 +H 5.41300732 4.02761173 18.01071623 +H 4.99404969 2.35734443 17.58775653 +H 5.98471316 2.68674108 19.02848894 +H 7.71415309 4.31554777 18.34292217 +O -0.45573492 0.59240683 17.9398255 +C 0.01497847 -0.19075639 17.05435546 +H 0.48673373 -1.07831292 17.49024273 +H -0.89821285 1.52106338 17.44730397 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1687, +label = "C=CC=[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71575e-16,'m^2/(molecule*s)'), n=1.5175, Ea=(112.206,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01151, dn = +|- 0.00147504, dEa = +|- 0.00928975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *3 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00623305 1.61312303 12.67716984 +Pt 2.84281704 1.63039991 12.58177891 +Pt 5.69179122 1.64104491 12.63320398 +Pt 1.42274431 4.08109255 12.57848258 +Pt 4.26112669 4.08329758 12.58847201 +Pt 7.09240917 4.05665769 12.62927436 +Pt 2.85496881 6.54369111 12.62170445 +Pt 5.64659398 6.54824656 12.63364562 +Pt 8.50070367 6.53432333 12.57170349 +Pt 0.0334674 0.00103345 15.10613989 +Pt 2.87781058 -0.00304351 14.91096139 +Pt 5.65176004 -0.01727097 14.89894161 +Pt 1.46208472 2.46678263 14.9006138 +Pt 4.25961698 2.44891391 14.91367683 +Pt 7.09545649 2.45870066 15.14584972 +Pt 2.84583783 4.88039301 14.89278461 +Pt 5.70082931 4.88565949 14.9089463 +Pt 8.52518395 4.91223524 14.91489845 +C 6.00936584 2.41003361 17.99968304 +C 5.84361596 3.26026503 19.03008574 +C 7.23134344 2.38057583 17.19193957 +H 5.22518367 1.70302877 17.74921849 +H 4.9289905 3.26201194 19.61172898 +H 6.61543373 3.96723366 19.31623634 +H 8.01931031 3.04822391 17.55143285 +O -1.94583799 -0.96296255 18.09282438 +C 0.02378325 0.04545053 17.06847384 +C -0.74424334 -0.92322438 17.89353785 +H 0.96017515 0.37524289 17.53172222 +H -0.77088567 1.27985332 17.27853928 +H -0.06008955 -1.66999712 18.36019271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1688, +label = "C=[Pt] + O=C=[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00841008,'m^2/(molecule*s)'), n=-0.937573, Ea=(128.97,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02581, dn = +|- 0.00328326, dEa = +|- 0.0206779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *4 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {2,vdW} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00585114 1.62748662 12.64813051 +Pt 2.85434051 1.63567894 12.57996344 +Pt 5.69482717 1.64446342 12.62252479 +Pt 1.43173549 4.09508369 12.5776466 +Pt 4.26326135 4.08965843 12.59387882 +Pt 7.09216903 4.05742596 12.63772995 +Pt 2.87232216 6.55590558 12.63362517 +Pt 5.655839 6.55566985 12.63683338 +Pt 8.50256053 6.53137947 12.56755977 +Pt 0.06527081 -0.04884222 15.14121589 +Pt 2.89261176 0.00186425 14.91615875 +Pt 5.65257104 -0.01300419 14.88470062 +Pt 1.47596051 2.47288107 14.87428623 +Pt 4.26374864 2.45279993 14.91844921 +Pt 7.09867824 2.49056827 15.11386995 +Pt 2.85091047 4.88665147 14.91510242 +Pt 5.69929985 4.90494572 14.92164312 +Pt 8.53448975 4.92610662 14.91691898 +C 7.33980767 2.03058596 16.97831203 +H 6.52947291 1.56608517 17.5353757 +H 8.11339697 2.52869745 17.55840265 +O 8.76974774 -0.20969336 18.13213559 +C 8.50902137 0.1350964 17.04926754 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1689, +label = "[Pt]N=C + [Pt] <=> C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.11795e-08,'m^2/(molecule*s)'), n=0.953903, Ea=(74.7662,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00551, dn = +|- 0.000708071, dEa = +|- 0.00445941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01250619 1.63824021 12.57902348 +Pt 2.84212152 1.63960517 12.60382391 +Pt 5.66047372 1.64701938 12.61029599 +Pt 1.41802886 4.09207185 12.58375768 +Pt 4.25897752 4.08534482 12.62779679 +Pt 7.07329412 4.10532781 12.62890567 +Pt 2.84112179 6.54807348 12.59146817 +Pt 5.67746455 6.51724668 12.65719578 +Pt 8.50276722 6.55006841 12.60555807 +Pt 0.01607431 0.03906618 14.92407528 +Pt 2.86461303 0.04535996 14.95394204 +Pt 5.68802794 0.0181933 14.93269409 +Pt 1.44366041 2.47019335 14.92136523 +Pt 4.26529341 2.44726668 15.02645767 +Pt 7.12032278 2.45183069 14.8965382 +Pt 2.83045328 4.92730948 14.89135409 +Pt 5.70388964 4.97045327 15.07716216 +Pt 8.53265076 4.92349216 14.92221415 +N 5.39075198 4.43288367 16.99249941 +C 5.62820769 5.04665983 18.07333081 +H 6.11078078 6.02740088 18.11213451 +H 5.34022008 4.58058772 19.01924314 +H 4.62948835 3.07931838 16.50149423 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1690, +label = "CCC=[Pt] + CCC=[Pt] <=> CCC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.91709e-17,'m^2/(molecule*s)'), n=1.62184, Ea=(170.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02407, dn = +|- 0.00306421, dEa = +|- 0.0192983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {11,S} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00042624 1.62596362 12.63438854 +Pt 2.81594716 1.61874855 12.56423687 +Pt 5.66232626 1.64217633 12.56069121 +Pt 1.44259327 4.11696915 12.57398052 +Pt 4.27418774 4.12399134 12.6191174 +Pt 7.07464073 4.13144851 12.60397745 +Pt 2.86543553 6.5670231 12.64317965 +Pt 5.6189883 6.52902687 12.82248876 +Pt 8.48026922 6.56498138 12.57927971 +Pt 0.0361045 0.14683348 15.31933373 +Pt 2.87299629 0.04471126 14.98328553 +Pt 5.68013827 0.02951069 14.89498504 +Pt 1.45549161 2.52980756 14.86912588 +Pt 4.19762206 2.47189792 14.83356211 +Pt 7.03740261 2.48858652 14.85668282 +Pt 2.91110363 4.97104796 14.94013564 +Pt 5.8144539 4.92015133 15.26912953 +Pt 8.59597441 4.98088404 14.88045903 +C 7.50431988 3.24765247 17.59153419 +C 7.17337835 3.51009964 19.05003781 +C 6.40823676 3.35567334 16.62102601 +H 8.46014918 3.67363364 17.27704204 +H 7.87583955 1.95276641 17.46046955 +H 6.25861761 2.99802125 19.35779947 +H 7.01400451 4.58683236 19.1809162 +H 7.99074157 3.21265262 19.70969209 +H 5.471943 2.97977445 17.04806616 +C -1.03626198 -0.24007067 18.1246551 +C -0.79308952 -0.11095678 19.6340789 +C -0.11788405 0.60163443 17.26512278 +H -0.87278949 -1.28463211 17.82326812 +H -2.08472033 -0.03936378 17.87225969 +H -1.06514514 0.87430736 20.01185653 +H 0.25806142 -0.29004196 19.87662087 +H -1.39042712 -0.85167409 20.17161675 +H 0.86753551 0.80247483 17.70120804 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1691, +label = "CC=[Pt] + [Pt]C=N <=> CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63593e-11,'m^2/(molecule*s)'), n=0.694402, Ea=(187.162,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02638, dn = +|- 0.00335498, dEa = +|- 0.0211296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0381436 1.65776357 12.64584264 +Pt 2.80547576 1.63899117 12.56757215 +Pt 5.66574642 1.65403208 12.60195433 +Pt 1.40111016 4.10142299 12.6073538 +Pt 4.24816558 4.10578885 12.60263021 +Pt 7.07631358 4.1052396 12.63760905 +Pt 2.82237078 6.55144905 12.59993763 +Pt 5.64340908 6.52217907 12.64159581 +Pt 8.48527146 6.54716072 12.60992897 +Pt -0.00237295 0.03500274 14.942506 +Pt 2.81626563 0.03570341 14.91960602 +Pt 5.66975947 0.04823044 14.92218819 +Pt 1.40734005 2.47754221 14.92921619 +Pt 4.18153107 2.44700782 14.87244225 +Pt 7.07335539 2.48672046 15.08593198 +Pt 2.84316694 4.93942478 14.9193999 +Pt 5.65348089 4.94496362 15.07928802 +Pt 8.5873439 4.99100177 15.01701255 +C 5.62837979 3.29454051 17.80147262 +C 6.24380144 3.65535033 16.47915607 +H 5.38221192 4.20440505 18.35965462 +H 4.70871428 2.71943713 17.65845997 +H 6.32967737 2.69462505 18.39122125 +H 7.409939 4.30551378 16.90438644 +N 9.33866637 4.33039603 17.83202602 +C 8.43072789 4.99787909 17.22235512 +H 8.0528308 5.99037561 17.50268268 +H 9.83223792 4.84697667 18.56343396 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1692, +label = "OCO[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00206e-11,'m^2/(molecule*s)'), n=0.673582, Ea=(51.8048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03055, dn = +|- 0.00387713, dEa = +|- 0.024418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01954692 1.64064681 12.63118871 +Pt 2.81838823 1.64812206 12.58463641 +Pt 5.66008777 1.64054108 12.63668629 +Pt 1.40037849 4.0991496 12.59161128 +Pt 4.23816096 4.10128758 12.58910862 +Pt 7.067327 4.07428009 12.61781734 +Pt 2.82010869 6.55969761 12.60025359 +Pt 5.64449785 6.57186126 12.61560145 +Pt 8.49153761 6.57112292 12.61983374 +Pt -0.01263219 0.01275911 15.03240641 +Pt 2.80953795 0.04071451 14.95121637 +Pt 5.6323957 0.00192894 15.05242166 +Pt 1.39797235 2.47790013 14.91092248 +Pt 4.20107876 2.47769334 14.90114096 +Pt 7.03272515 2.62026774 14.9839558 +Pt 2.79901525 4.88203151 14.90312249 +Pt 5.62823099 4.98581583 14.91373631 +Pt 8.47187115 4.97429755 14.92134938 +O 6.42829806 2.4281533 19.2795585 +O 7.1368408 2.27469735 17.08298133 +C 6.12035321 2.79852799 17.96262676 +H 5.14570089 2.35197897 17.73649722 +H 6.0806608 3.88423019 17.82176745 +H 7.18602234 2.94832969 19.58375198 +O 8.12300652 -1.69675768 18.06390216 +C 7.09858803 -1.27445907 17.53842248 +C 7.0738256 -0.23220045 16.47406167 +H 6.09472808 -1.5616799 17.91458141 +H 7.08669874 0.9637989 16.98571137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1693, +label = "CC=[Pt] + CC#[Pt] <=> CC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.45948e-14,'m^2/(molecule*s)'), n=1.66879, Ea=(140.38,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02362, dn = +|- 0.00300776, dEa = +|- 0.0189428 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00900417 1.63816401 12.63103033 +Pt 2.83861761 1.62260283 12.61027106 +Pt 5.69292348 1.64404111 12.6455769 +Pt 1.41728098 4.07937474 12.60198351 +Pt 4.25340271 4.0831049 12.59424135 +Pt 7.08349164 4.05324236 12.65041363 +Pt 2.83856092 6.53787709 12.59983841 +Pt 5.67581021 6.53412848 12.61215834 +Pt 8.47096492 6.54778365 12.62139776 +Pt -0.02327947 -0.05879439 14.95666218 +Pt 2.87868044 -0.03115962 15.11754311 +Pt 5.66074513 -0.02749499 14.91397597 +Pt 1.45007296 2.49801276 14.95644301 +Pt 4.27657178 2.4561472 14.91549566 +Pt 7.0823369 2.43318243 15.21722278 +Pt 2.84118994 4.89432088 14.92136723 +Pt 5.67127043 4.8697306 14.92753629 +Pt 8.5079255 4.90632045 14.92392431 +C 6.20942831 1.74681323 18.0899428 +C 7.25917741 2.39377548 17.21982476 +H 5.27556651 2.31696967 18.00546719 +H 5.99103363 0.7184945 17.79606804 +H 6.51705523 1.76567154 19.14292105 +H 7.60888087 3.35792217 17.60563053 +C 1.05886378 1.0235913 17.53123227 +C 1.34807906 0.85608782 16.13052957 +H 1.6853027 1.72068697 18.09112784 +H 0.763085 0.1341862 18.09080453 +H -0.11457312 1.69301852 17.43321369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1694, +label = "CCO[Pt] + C[Pt] <=> C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27088e-15,'m^2/(molecule*s)'), n=0.680301, Ea=(78.9768,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02199, dn = +|- 0.00280261, dEa = +|- 0.0176508 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00583471 1.63513693 12.66126214 +Pt 2.83566552 1.65052395 12.58292965 +Pt 5.67249699 1.65689204 12.60138367 +Pt 1.42325908 4.10317761 12.58155337 +Pt 4.25829808 4.10855966 12.59043204 +Pt 7.08641652 4.08176196 12.62119891 +Pt 2.84893665 6.5615794 12.61242852 +Pt 5.65014314 6.57433614 12.63998695 +Pt 8.49136786 6.55198856 12.57187513 +Pt 0.08988102 0.02050427 15.09720506 +Pt 2.90095473 0.04996962 14.92761489 +Pt 5.67992435 0.02703816 14.88023549 +Pt 1.4716103 2.51431071 14.90482629 +Pt 4.25972235 2.50435919 14.904876 +Pt 7.09856283 2.54968581 14.97659373 +Pt 2.8565767 4.93803724 14.91345995 +Pt 5.69477397 4.96120725 14.91835862 +Pt 8.54665344 4.97191761 14.9154692 +O 7.0386243 2.19067873 17.12142929 +C 7.39931224 3.22689018 18.06978055 +C 6.91950907 2.85490485 19.46450752 +H 8.48387873 3.38948696 18.03623841 +H 6.91109094 4.14157446 17.72254647 +H 5.8366836 2.71631306 19.47134648 +H 7.39034623 1.9339776 19.81649584 +H 7.17031257 3.65794463 20.16307301 +C 0.02378106 0.05430681 17.08997642 +H 0.96768844 0.27304373 17.59621121 +H -0.53625338 -0.75344374 17.56576991 +H -0.78012422 1.23995584 17.18620683 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1695, +label = "CN=[Pt] + ON[Pt] <=> ON=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68708e-13,'m^2/(molecule*s)'), n=1.61918, Ea=(106.431,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01076, dn = +|- 0.0013789, dEa = +|- 0.0086843 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00712096 1.63161724 12.60671041 +Pt 2.84002954 1.66829937 12.54604533 +Pt 5.68277854 1.6370643 12.62230898 +Pt 1.39368285 4.12052795 12.66814078 +Pt 4.28243526 4.1186944 12.67193781 +Pt 7.08478513 4.06488433 12.63737392 +Pt 2.83688678 6.53511693 12.59465924 +Pt 5.67017581 6.51796493 12.59423382 +Pt 8.49630045 6.52299468 12.58989178 +Pt 0.02127738 -0.05998061 14.92040886 +Pt 2.82911616 0.07455015 14.83171206 +Pt 5.64663467 -0.06610962 14.90298616 +Pt 1.4452511 2.43974452 14.9121975 +Pt 4.22677087 2.43957634 14.91921566 +Pt 7.07707913 2.32034257 14.96150138 +Pt 2.84216129 4.88919467 14.96123163 +Pt 5.67869733 4.89631195 15.10076301 +Pt 8.49797416 4.88586814 15.06791138 +N 7.10754431 4.92158201 16.59232598 +C 7.14323193 5.88824367 17.69236729 +H 8.0334113 5.6923738 18.30031684 +H 7.18349483 6.92583396 17.34016147 +H 6.24936821 5.75870635 18.31283662 +O 8.00562415 1.8529371 17.675724 +N 7.04185093 2.46217849 16.91945809 +H 7.05813293 3.65232207 17.06254938 +H 8.30270513 1.05957596 17.15975546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1696, +label = "NC[Pt] + C=[Pt] <=> NC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.92687e-13,'m^2/(molecule*s)'), n=1.41342, Ea=(115.953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00835, dn = +|- 0.00107167, dEa = +|- 0.00674938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00058058 1.63581824 12.57341918 +Pt 2.82500021 1.6300999 12.5824196 +Pt 5.65867847 1.63294126 12.5822426 +Pt 1.43855576 4.10006515 12.63984919 +Pt 4.2350643 4.10236456 12.66452457 +Pt 7.0533784 4.09028961 12.62505698 +Pt 2.83040334 6.52219759 12.62311472 +Pt 5.65956963 6.51401059 12.62920215 +Pt 8.49030677 6.53273388 12.59194011 +Pt 7.433e-05 0.01984034 14.90176401 +Pt 2.83471079 0.00126819 14.91463972 +Pt 5.64889264 0.00794796 14.9076011 +Pt 1.40120368 2.42122433 14.91465597 +Pt 4.24712286 2.42312423 14.90133969 +Pt 7.08094277 2.42861345 14.91651543 +Pt 2.82691627 4.88436514 15.11521963 +Pt 5.68633405 4.8902986 15.12481745 +Pt 8.47259764 4.8890614 14.91459861 +N 6.24180053 5.82641319 17.9429388 +C 5.59056581 4.84888327 17.20698417 +H 5.80398794 3.849998 17.58997229 +H 4.41276842 4.9746944 17.27072529 +H 6.27124378 6.75761161 17.54343763 +H 7.10657158 5.55760237 18.39256019 +C 2.87411896 4.97441523 17.04529024 +H 2.66533724 4.08278686 17.63703089 +H 2.76589871 5.93059097 17.55897092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1697, +label = "CC[Pt] + OC#[Pt] <=> CC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.90978e-14,'m^2/(molecule*s)'), n=1.6519, Ea=(237.414,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01618, dn = +|- 0.00206728, dEa = +|- 0.0130197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00772025 1.61602982 12.62932877 +Pt 2.81979105 1.64178445 12.5771944 +Pt 5.65492207 1.64452456 12.5876817 +Pt 1.4053641 4.09378839 12.57164772 +Pt 4.25178352 4.10940364 12.62738167 +Pt 7.04525324 4.11486766 12.63247518 +Pt 2.84303441 6.56348318 12.63985594 +Pt 5.63517266 6.53847765 12.66476747 +Pt 8.4867302 6.54517374 12.5798054 +Pt -0.07190287 0.06595118 15.09565653 +Pt 2.83096237 0.01926523 14.89504808 +Pt 5.60034622 0.02022522 14.91631716 +Pt 1.41679015 2.49991297 14.91277139 +Pt 4.21498964 2.45112425 14.89659401 +Pt 7.05475718 2.49111101 14.90072575 +Pt 2.79276464 4.89853469 14.91077527 +Pt 5.68305517 4.87633962 15.1184279 +Pt 8.50683947 4.9214183 14.92037697 +C 4.97786252 4.01545513 18.00133917 +C 5.69683262 5.00729064 17.12467474 +H 5.46035111 3.03235367 17.92882157 +H 3.93308123 3.88572724 17.70974437 +H 5.02339492 4.32777789 19.05373283 +H 6.67609427 5.31237253 17.51110717 +H 5.03656828 6.16381623 17.24882513 +O -0.49833837 0.55378383 17.95194292 +C 0.05809434 -0.09301893 16.95464189 +H -0.22020346 0.21006127 18.82091821 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1698, +label = "CC=[Pt] + CO[Pt] <=> CC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39706e-16,'m^2/(molecule*s)'), n=1.49922, Ea=(32.0622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0339, dn = +|- 0.00429561, dEa = +|- 0.0270536 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01490571 1.64248348 12.62020163 +Pt 2.86584287 1.65136084 12.64976092 +Pt 5.67510072 1.63281303 12.63118762 +Pt 1.42065051 4.08135563 12.58395709 +Pt 4.25908178 4.09404285 12.60019399 +Pt 7.08049169 4.09114282 12.60569169 +Pt 2.82034908 6.5480306 12.63138856 +Pt 5.66896749 6.52616862 12.59960711 +Pt 8.52174749 6.55629838 12.63938212 +Pt 0.01357619 0.00655043 14.91881223 +Pt 2.79145619 -0.03110159 14.92723221 +Pt 5.66750009 -0.0478532 15.0728207 +Pt 1.37426617 2.44837262 14.93075144 +Pt 4.16424865 2.40912745 14.98609885 +Pt 7.08459751 2.47206382 15.03472723 +Pt 2.80269055 4.89814738 14.90172213 +Pt 5.63587106 4.94586983 15.02914505 +Pt 8.50984578 4.90171501 14.90360187 +C 6.02354249 3.55788908 17.74279741 +C 5.73145775 3.35857552 16.26319116 +H 6.71074054 4.39403882 17.86287847 +H 5.10369054 3.78138986 18.29662772 +H 6.4801275 2.65942474 18.16856393 +H 4.55698045 2.63015443 16.56295001 +O 5.88899014 0.24940388 17.07460976 +C 5.01260414 -0.33236675 18.01627336 +H 5.34948604 -1.33015407 18.32613727 +H 5.01088448 0.33040474 18.8934108 +H 3.97918693 -0.40018085 17.6550742 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1699, +label = "[Pt]CCC#[Pt] + C=CC[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63333,'m^2/(molecule*s)'), n=-2.30753, Ea=(239.402,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03486, dn = +|- 0.00441428, dEa = +|- 0.027801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01184774 1.62327137 12.63533064 +Pt 2.85013853 1.61046333 12.59832747 +Pt 5.68447681 1.61349887 12.65048121 +Pt 1.42548489 4.06177654 12.59582042 +Pt 4.25619148 4.05738198 12.61291602 +Pt 7.08900298 4.02447848 12.66047732 +Pt 2.82316132 6.51996638 12.61177697 +Pt 5.68586034 6.50472787 12.56547254 +Pt 8.51526205 6.50801514 12.61332698 +Pt 0.05901469 -0.08740406 14.87172032 +Pt 2.83084386 -0.07159258 14.92522265 +Pt 5.67142443 -0.09298142 15.05151123 +Pt 1.46481758 2.40075885 14.90140487 +Pt 4.21682135 2.4541233 15.00273229 +Pt 7.21754068 2.41948086 15.2894687 +Pt 2.85333693 4.87021453 14.93504085 +Pt 5.69377575 4.88540952 14.93132818 +Pt 8.53017364 4.86171253 14.93467539 +C 5.84158231 1.7716695 17.5977244 +C 7.24004827 2.28959132 17.31218077 +C 5.48217012 1.52435753 16.1549688 +H 5.80230211 0.86038162 18.20764589 +H 5.19825685 2.52886855 18.06253544 +H 7.62568442 3.12012564 17.90553262 +H 8.04600493 1.30474274 17.69447491 +C -0.62661681 -0.28863843 19.30725428 +C 0.24864348 0.41889071 18.3928286 +C -1.2445924 -1.46157015 19.02763701 +H -0.79445924 0.17640708 20.27798427 +H 0.98701289 1.07996206 18.84213487 +H 0.62558476 -0.1373481 17.5344183 +H -1.89672046 -1.92061094 19.76023628 +H -1.12059565 -1.9822107 18.08073074 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1700, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.78877e-12,'m^2/(molecule*s)'), n=0.631277, Ea=(136.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0169, dn = +|- 0.00215868, dEa = +|- 0.0135953 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00836391 1.63523121 12.63553556 +Pt 2.84053644 1.62037864 12.60917519 +Pt 5.69178302 1.63942804 12.63905797 +Pt 1.41508951 4.07723126 12.59870026 +Pt 4.25563958 4.07779676 12.59053215 +Pt 7.08514773 4.05269791 12.64530957 +Pt 2.83411959 6.53331711 12.58587879 +Pt 5.67761483 6.53254477 12.61243299 +Pt 8.47157555 6.5420079 12.62158103 +Pt -0.0162932 -0.06405343 14.93412731 +Pt 2.87487723 -0.04102241 15.11890626 +Pt 5.66879207 -0.02842784 14.91273952 +Pt 1.44599853 2.49486395 14.94662432 +Pt 4.28609759 2.44658917 14.9138714 +Pt 7.06748851 2.44540591 15.22937592 +Pt 2.84705809 4.88898714 14.91050479 +Pt 5.67749745 4.86226878 14.92646672 +Pt 8.5094478 4.90074022 14.92671459 +C 6.22327134 1.73145057 18.07812075 +C 5.9115239 2.09740022 19.34520166 +C 7.21164781 2.40649944 17.26380813 +H 5.76631125 0.83124944 17.67237795 +H 5.22812332 1.50836411 19.94508845 +H 6.3386123 2.98213731 19.80497824 +H 7.53509661 3.37161166 17.67088823 +N 1.03930441 1.05818054 17.42716695 +C 1.43177041 0.9002695 16.19036515 +H 1.12215593 0.2914813 18.09154941 +H -0.07478525 1.66762441 17.42059771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1701, +label = "CCC=[Pt] + CN=[Pt] <=> CCC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.78959e-14,'m^2/(molecule*s)'), n=1.62516, Ea=(174.175,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01846, dn = +|- 0.00235702, dEa = +|- 0.0148445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {7,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05682717 1.62768372 12.77533629 +Pt 2.8052069 1.64459244 12.58259448 +Pt 5.6879835 1.63828761 12.63166015 +Pt 1.44451573 4.08677944 12.64505257 +Pt 4.24200957 4.08322855 12.57506401 +Pt 7.10441898 4.06448629 12.60744472 +Pt 2.83762976 6.53128174 12.63334209 +Pt 5.63977917 6.58279068 12.57716212 +Pt 8.50093659 6.5452493 12.58612098 +Pt 0.01040313 0.05773134 15.10294974 +Pt 2.86947777 0.02890036 14.90092623 +Pt 5.6608631 0.00603368 14.93278652 +Pt 1.40647959 2.4428607 14.98619678 +Pt 4.23865373 2.40906186 14.86764751 +Pt 7.03393264 2.50714804 15.37324904 +Pt 2.78661285 4.82517185 15.04731751 +Pt 5.77221626 4.92512999 14.75909202 +Pt 8.53089177 4.91433918 14.91430592 +C 6.21445653 2.05582991 18.30532646 +C 7.45169514 1.41838202 18.96860624 +C 6.60342024 3.06650846 17.24717331 +H 5.56486963 1.2819972 17.8901829 +H 5.6378686 2.57409779 19.08606096 +H 8.09123593 2.18099386 19.42150397 +H 8.04589873 0.86572914 18.23855301 +H 7.13665939 0.73052172 19.75809266 +H 7.33300312 3.80658582 17.59881406 +N 4.34361898 5.5239058 16.15690937 +C 4.73154344 5.09235254 17.42084732 +H 5.40945201 5.77884067 17.93512071 +H 3.92795654 4.7003593 18.0518979 +H 5.51965518 4.03213335 17.27460789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1702, +label = "[Pt]C=CC=[Pt] + CC(=O)[Pt] <=> [Pt]C=CC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09355e-08,'m^2/(molecule*s)'), n=-0.319194, Ea=(165.153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02945, dn = +|- 0.00373908, dEa = +|- 0.0235486 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00757317 1.6457361 12.62464749 +Pt 2.84028011 1.67180563 12.5660231 +Pt 5.68548331 1.64526782 12.62470394 +Pt 1.39723333 4.11861584 12.64983531 +Pt 4.2860167 4.1168667 12.65428388 +Pt 7.08740784 4.08472015 12.64597108 +Pt 2.84006124 6.5384546 12.5962189 +Pt 5.67824855 6.53981745 12.60248636 +Pt 8.49619816 6.54080145 12.60206516 +Pt 0.03741663 -0.03176908 14.90583867 +Pt 2.85284991 0.09520742 14.90684061 +Pt 5.65862315 -0.03419949 14.90654423 +Pt 1.44730293 2.45924635 14.91911314 +Pt 4.24917013 2.46045043 14.92795293 +Pt 7.092028 2.3143505 15.08759935 +Pt 2.84654878 4.90708632 14.95012462 +Pt 5.68440844 4.91308458 15.09596586 +Pt 8.50326867 4.90157283 15.0805008 +C 7.1025715 3.81546288 17.53221704 +C 7.09954279 4.87107099 16.53790586 +C 7.08456422 2.53788676 17.05669156 +H 7.1121138 4.05034676 18.5960728 +H 7.05716827 1.67307201 17.71627031 +H 7.14705874 6.02287408 17.16111685 +O 4.22578317 -0.01201382 18.20940267 +C 1.80669686 0.39249612 18.33483388 +C 3.10170012 -0.21920949 17.88319642 +H 0.951678 -0.13439739 17.91632849 +H 1.79240346 0.36824867 19.42908037 +H 1.79177438 1.43249162 17.99640808 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1703, +label = "CC=[Pt] + ON=[Pt] <=> CC[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50668e-15,'m^2/(molecule*s)'), n=2.37375, Ea=(100.194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03959, dn = +|- 0.00500282, dEa = +|- 0.0315076 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00905687 1.63340193 12.63825846 +Pt 2.83591734 1.61547387 12.60747729 +Pt 5.69422836 1.63852769 12.63360622 +Pt 1.42098318 4.07310071 12.60393258 +Pt 4.25915948 4.07728184 12.58479865 +Pt 7.08564654 4.05233941 12.63925183 +Pt 2.84267436 6.53144453 12.60133955 +Pt 5.67866376 6.53737634 12.61133061 +Pt 8.46965169 6.54591064 12.61756208 +Pt -0.05964104 -0.09720535 14.93248487 +Pt 2.94265358 -0.07232383 15.12597853 +Pt 5.66421207 -0.03867519 14.90512412 +Pt 1.46005249 2.53484356 14.92797075 +Pt 4.28479558 2.43947981 14.90067227 +Pt 7.07261095 2.43922981 15.21444426 +Pt 2.85423049 4.87908999 14.90980052 +Pt 5.68136553 4.86526458 14.91324142 +Pt 8.51516342 4.90259459 14.91618994 +C 6.27167798 1.70157147 18.08657099 +C 7.22438442 2.42456527 17.18443772 +H 5.31554356 2.24436886 18.13823563 +H 6.05339634 0.68434789 17.75636798 +H 6.67645048 1.66962183 19.10611873 +H 7.60995799 3.36305699 17.59649144 +O 1.04263096 1.02687119 17.35713584 +N 1.33679553 0.8531348 16.06755971 +H 0.08098141 1.59630662 17.33364099 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1704, +label = "[Pt]=CCC#[Pt] + C$[Pt] <=> [Pt]#CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93822e-07,'m^2/(molecule*s)'), n=0.771355, Ea=(211.019,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05625, dn = +|- 0.00705012, dEa = +|- 0.0444015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *1 C u0 p0 c0 {10,Q} +10 *2 X u0 p0 c0 {9,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,T} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} +10 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00513656 1.64805643 12.64698034 +Pt 2.80285354 1.63112872 12.60342602 +Pt 5.69723185 1.63691328 12.6269444 +Pt 1.46432592 4.079154 12.6244444 +Pt 4.27650937 4.09051173 12.62250969 +Pt 7.1141305 4.08399061 12.62616905 +Pt 2.8541231 6.50434603 12.62953835 +Pt 5.67896494 6.50009263 12.64455595 +Pt 8.51963314 6.53756798 12.5983262 +Pt 0.04803309 0.02451791 14.90913117 +Pt 2.88717995 0.00833531 14.91629716 +Pt 5.73468872 -0.00195471 14.92700677 +Pt 1.44294921 2.40947762 15.12339079 +Pt 4.21545177 2.37914381 14.90535806 +Pt 7.02650865 2.43022344 15.15127294 +Pt 2.9770992 4.95958857 15.16803349 +Pt 5.85250471 4.96928031 15.11820061 +Pt 8.67237437 4.97950202 14.94460942 +C 5.06090138 3.64475989 17.45259948 +C 6.3734408 3.72156287 16.67065167 +C 4.29828319 3.88309442 16.16997123 +H 4.84670892 2.69235452 17.94738909 +H 4.980096 4.47286409 18.16461232 +H 7.77324407 3.75998574 17.10418526 +C 8.61369947 3.45304511 16.17556393 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1705, +label = "OCO[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19186e-14,'m^2/(molecule*s)'), n=1.66939, Ea=(40.8516,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01821, dn = +|- 0.00232561, dEa = +|- 0.0146466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00584912 1.62043591 12.58595653 +Pt 2.82738228 1.61811128 12.58081973 +Pt 5.66661891 1.61278571 12.58811178 +Pt 1.41392384 4.0600108 12.59020129 +Pt 4.25783424 4.07278682 12.61343615 +Pt 7.05782087 4.0766654 12.62990661 +Pt 2.84979597 6.53289156 12.6311339 +Pt 5.66179787 6.50812612 12.6024759 +Pt 8.48321786 6.53023396 12.62892362 +Pt -0.07708012 -0.10267655 14.91862625 +Pt 2.92659584 -0.09580104 14.89950074 +Pt 5.67071629 -0.05635322 14.93722646 +Pt 1.42284647 2.46696656 14.93954711 +Pt 4.25704901 2.3835574 14.89466488 +Pt 7.08493178 2.38095858 14.91091166 +Pt 2.80466965 4.83331465 14.91760291 +Pt 5.68696167 4.79524413 15.01619428 +Pt 8.52768082 4.83041675 14.936106 +O 7.31343998 5.79627226 18.1229968 +O 5.38979538 4.88805499 17.12231897 +C 5.94484809 5.83399425 17.86126003 +H 5.41357251 6.00264191 18.81019782 +H 5.75274736 6.92459268 17.26578213 +H 7.76756417 5.38525202 17.35874415 +O 1.42899542 0.50952871 16.25847516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1706, +label = "NN=[Pt] + ON=[Pt] <=> NN[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.06269e-10,'m^2/(molecule*s)'), n=1.94021, Ea=(114.798,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05032, dn = +|- 0.00632561, dEa = +|- 0.0398385 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {4,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02088481 1.60837218 12.73412779 +Pt 2.83370128 1.63712411 12.57370894 +Pt 5.68372186 1.63870065 12.6362996 +Pt 1.41624554 4.07863581 12.56876269 +Pt 4.25610864 4.0876157 12.57899002 +Pt 7.09349875 4.05175183 12.62093325 +Pt 2.84440914 6.54666022 12.6264116 +Pt 5.64637358 6.5617029 12.62056448 +Pt 8.49421043 6.53799946 12.56134197 +Pt 0.03422368 0.02646977 15.10372218 +Pt 2.88808393 0.01791988 14.90473865 +Pt 5.64996345 -0.00908543 14.93194444 +Pt 1.48093569 2.49431605 14.92319017 +Pt 4.24397224 2.45920486 14.89735556 +Pt 7.09652766 2.5177224 15.11218347 +Pt 2.84047526 4.88484798 14.88571199 +Pt 5.68592206 4.92835792 14.87452197 +Pt 8.54195014 4.95096031 14.89807331 +N 7.93414167 3.03450476 17.74077986 +N 6.94565397 2.6408355 17.04855328 +H 7.8173731 3.08133165 18.75289992 +H 8.84149849 3.29381386 17.32587762 +O -1.08306769 -0.36876307 17.63604598 +N 0.05987373 -0.20782962 16.99211429 +H -1.86046184 -0.35950014 16.97241256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1707, +label = "C=CC=[Pt] + NO[Pt] <=> C=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.71141e-13,'m^2/(molecule*s)'), n=1.6725, Ea=(86.8545,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02733, dn = +|- 0.00347442, dEa = +|- 0.0218818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01934784 1.64875065 12.625262 +Pt 2.81536584 1.64026005 12.56070593 +Pt 5.67225471 1.66176048 12.61591074 +Pt 1.41634353 4.10373738 12.58960672 +Pt 4.24375283 4.11707708 12.60514074 +Pt 7.06848566 4.10996557 12.61118819 +Pt 2.80060952 6.57597344 12.65571928 +Pt 5.63934646 6.51761151 12.63039855 +Pt 8.5015563 6.56966938 12.61086864 +Pt 0.03048236 0.01801205 14.96079279 +Pt 2.78847728 0.00778669 14.89739111 +Pt 5.68718497 0.08308111 15.0268936 +Pt 1.42156391 2.48124254 14.91642484 +Pt 4.1494977 2.46933835 14.84849156 +Pt 7.17742898 2.5262035 15.01874531 +Pt 2.84518977 4.94290744 14.94502237 +Pt 5.6647348 4.87859283 15.14489906 +Pt 8.55701451 4.98107132 14.90038839 +C 7.11675425 4.18759453 17.68872263 +C 8.24804389 3.71875995 18.26414777 +C 6.41327227 3.59967091 16.55920503 +H 6.60392303 5.03043407 18.15474942 +H 8.64342867 4.17598572 19.16349027 +H 8.78866472 2.87386573 17.85308077 +H 5.56149138 2.63483128 17.01077196 +O 4.81597094 1.70748824 17.45420216 +N 5.42528658 0.48276592 17.12583339 +H 6.33147437 0.41879235 17.59622197 +H 4.81074064 -0.25216255 17.47674988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1708, +label = "CCC=[Pt] + N#[Pt] <=> CCC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.98076e-13,'m^2/(molecule*s)'), n=1.66577, Ea=(169.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03446, dn = +|- 0.00436538, dEa = +|- 0.027493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *1 N u0 p1 c0 {12,T} +12 *2 X u0 p0 c0 {11,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05245462 1.66230817 12.64783331 +Pt 2.78924045 1.61659284 12.61390788 +Pt 5.6595159 1.66375397 12.61958348 +Pt 1.38822813 4.09857524 12.60687219 +Pt 4.2362696 4.10372457 12.61318214 +Pt 7.05773749 4.10010168 12.61677438 +Pt 2.81325599 6.55363379 12.58692899 +Pt 5.64071105 6.53526338 12.6510205 +Pt 8.46920418 6.56912676 12.59975304 +Pt -0.04995302 0.02961708 14.92735323 +Pt 2.79613458 0.08389134 15.07749728 +Pt 5.66526978 0.04602991 14.9062752 +Pt 1.38017549 2.45700844 14.95489748 +Pt 4.14695532 2.43641469 14.89710839 +Pt 7.07907373 2.47555621 15.16292986 +Pt 2.78787336 4.93091583 14.90941555 +Pt 5.51535791 4.87405463 15.04798534 +Pt 8.57198622 4.91126363 14.90596916 +C 5.46159708 3.09282864 17.83283943 +C 4.94168867 4.2856919 18.65317773 +C 6.13938748 3.50045186 16.5538511 +H 6.20546265 2.52959637 18.41357645 +H 4.63891851 2.39542549 17.62629861 +H 4.1867028 4.83988821 18.09193388 +H 5.75260913 4.97226683 18.90825775 +H 4.49004081 3.92551187 19.57961314 +H 6.93297548 4.68509435 16.84782832 +N 7.1765895 5.64477993 16.10796329 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1709, +label = "[Pt]C=CC=[Pt] + [Pt]C=N <=> [Pt]C=CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.87266e-07,'m^2/(molecule*s)'), n=0.708528, Ea=(200.941,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03484, dn = +|- 0.00441283, dEa = +|- 0.0277919 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02266182 1.63257012 12.62629923 +Pt 2.82368645 1.64752411 12.57265727 +Pt 5.67201875 1.63019237 12.62546034 +Pt 1.38209264 4.10289868 12.64045456 +Pt 4.26241355 4.10295425 12.63704671 +Pt 7.07008692 4.07043142 12.63983193 +Pt 2.82404818 6.52823465 12.59131765 +Pt 5.66575949 6.53286195 12.60704715 +Pt 8.47538223 6.53219055 12.60855888 +Pt 0.00201205 -0.0597473 14.91096252 +Pt 2.81128489 0.07775223 14.96195742 +Pt 5.62559689 -0.06022802 14.91256993 +Pt 1.41155291 2.43605829 14.92192881 +Pt 4.21900635 2.43518185 14.91342782 +Pt 7.06506888 2.2790336 15.08917537 +Pt 2.81261306 4.88063614 14.93735467 +Pt 5.63818438 4.87300654 15.04870188 +Pt 8.47394888 4.87493506 15.0636034 +C 7.03887209 3.79393019 17.5109995 +C 7.04155998 4.80287858 16.47545382 +C 7.05095687 2.50863116 17.06024388 +H 7.03253893 4.06294539 18.56556002 +H 7.05865747 1.65426551 17.73342214 +H 7.06530736 6.05641956 17.06709781 +N 3.7018597 0.43655648 18.08761573 +C 2.73479952 -0.12683813 17.518229 +H 1.68534604 0.10748683 17.70195924 +H 4.64276694 0.11206897 17.85334068 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1710, +label = "CN=[Pt] + OC#[Pt] <=> CN[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34466e-08,'m^2/(molecule*s)'), n=1.235, Ea=(248.177,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00301, dn = +|- 0.000387476, dEa = +|- 0.00244032 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 *4 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {4,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02078961 1.63671929 12.60691245 +Pt 2.84835937 1.58948352 12.5966455 +Pt 5.68578593 1.63465148 12.64882381 +Pt 1.39622 4.10296365 12.59596357 +Pt 4.22708909 4.07871118 12.57148218 +Pt 7.07007419 4.08196031 12.60128433 +Pt 2.82083272 6.53375614 12.58446752 +Pt 5.67500557 6.55153547 12.62797109 +Pt 8.47348275 6.51911756 12.69506153 +Pt -0.06854986 -0.00074616 14.90707956 +Pt 2.78641632 -0.03217524 15.19115527 +Pt 5.64389952 -0.00810578 14.94341519 +Pt 1.4542349 2.42534662 14.83492536 +Pt 4.22176406 2.44898352 14.91432089 +Pt 7.02589982 2.44030257 15.07185845 +Pt 2.80784802 4.90207967 14.91996392 +Pt 5.56687701 4.90620536 14.88361491 +Pt 8.49855209 4.87195528 15.0378241 +N 7.59081279 3.77690609 16.46402853 +C 8.24648211 3.37520086 17.7049369 +H 9.15995944 2.79102197 17.53484498 +H 8.50768411 4.27359774 18.27579143 +H 7.54722728 2.77051704 18.29317504 +O 2.08078627 -1.10874594 17.76261799 +C 2.52242826 -0.14082631 17.06350155 +H 1.88392058 -1.94930835 17.22217662 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1711, +label = "CC(C)[Pt] + [Pt]N=C <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.40119e-15,'m^2/(molecule*s)'), n=2.67942, Ea=(91.0479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02255, dn = +|- 0.0028726, dEa = +|- 0.0180916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01097297 1.64165532 12.67719735 +Pt 2.84265807 1.64400808 12.57767135 +Pt 5.69386655 1.65428533 12.62432782 +Pt 1.43110976 4.09763958 12.57722125 +Pt 4.26369864 4.09987738 12.58499132 +Pt 7.09900257 4.05790197 12.63964324 +Pt 2.85961414 6.55850074 12.61844778 +Pt 5.65433401 6.56323792 12.63116058 +Pt 8.50278043 6.54576445 12.56676924 +Pt 0.08165307 -0.01455875 15.04231442 +Pt 2.90687716 0.03345616 14.91105668 +Pt 5.68483018 0.02595843 14.89024331 +Pt 1.46325404 2.49575021 14.89413213 +Pt 4.2660209 2.48137433 14.8971246 +Pt 7.09355229 2.54862332 15.20456455 +Pt 2.85832958 4.91141899 14.90748148 +Pt 5.71410632 4.91863571 14.90621682 +Pt 8.54600011 4.96053762 14.90590296 +C 7.97535929 3.45470574 17.97896865 +C 5.8114737 2.15253846 17.96385014 +C 7.11258164 2.44776796 17.25174671 +H 8.01756812 3.21379658 19.05028329 +H 7.54172366 4.46186787 17.8914724 +H 8.99304633 3.50351351 17.58820006 +H 5.31477266 1.25842586 17.58217818 +H 5.99088149 2.02444293 19.04044655 +H 5.10811394 2.99123045 17.84827099 +H 7.80290299 1.26123021 17.231362 +N -0.02333652 0.19776479 17.04549716 +C 0.5542756 -0.38651282 18.01538975 +H 0.3932314 -0.03260351 19.03488827 +H 1.21014443 -1.24106637 17.85136599 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1712, +label = "[Pt]CCC=[Pt] + OCO[Pt] <=> [Pt]=CCC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12636e-12,'m^2/(molecule*s)'), n=0.621744, Ea=(99.151,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03468, dn = +|- 0.00439203, dEa = +|- 0.0276609 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02502821 1.62630003 12.61627392 +Pt 2.82548647 1.58210696 12.62653863 +Pt 5.66896597 1.61929242 12.628023 +Pt 1.42895275 4.05330942 12.5614028 +Pt 4.26847974 4.06945996 12.64351254 +Pt 7.05992288 4.06749082 12.61436988 +Pt 2.81204628 6.50927554 12.58142434 +Pt 5.65869377 6.51462487 12.61543517 +Pt 8.46504957 6.53486817 12.60946963 +Pt -0.0566002 -0.04452928 14.87336977 +Pt 2.78715869 -0.07715044 15.13408734 +Pt 5.63110583 -0.0666951 14.91973425 +Pt 1.41724518 2.4057185 14.9158376 +Pt 4.19356043 2.38330705 14.92675232 +Pt 7.05551582 2.38888022 14.99219167 +Pt 2.8045412 4.84942005 14.92597392 +Pt 5.62957543 4.88115916 15.03583688 +Pt 8.53423358 4.84760909 14.83587892 +C 7.27962832 5.78037905 17.85388027 +C 5.94086513 5.23896482 17.12915645 +C 6.54070144 6.71861868 17.03919646 +H 8.18549002 5.31154178 17.48713422 +H 7.18948114 5.84068394 18.93634522 +H 5.0377862 5.24171488 17.73429733 +H 6.43486599 4.04411206 17.13901212 +H 5.9010884 7.43732208 17.54236938 +O 7.84114437 1.22490207 18.61759466 +O 6.99990496 2.8092957 17.09674396 +C 6.67910571 1.83859059 18.06408075 +H 6.09735113 1.01730015 17.63827203 +H 6.09880081 2.3436448 18.85253453 +H 8.35097139 1.9154379 19.06559696 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1713, +label = "CN=[Pt] + NC#[Pt] <=> NC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1325e-07,'m^2/(molecule*s)'), n=0.551022, Ea=(198.258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01776, dn = +|- 0.00226802, dEa = +|- 0.014284 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01523489 1.62741388 12.62516163 +Pt 2.84220822 1.62741944 12.62531986 +Pt 5.66048252 1.61318799 12.63134013 +Pt 1.41309531 4.06989093 12.58590099 +Pt 4.2529381 4.07998953 12.60520734 +Pt 7.06866047 4.08100835 12.60538528 +Pt 2.80885439 6.54063526 12.63606319 +Pt 5.66188126 6.50290088 12.61603556 +Pt 8.51556364 6.54208052 12.6396962 +Pt 0.0276237 -0.04230068 14.93050931 +Pt 2.80218731 -0.04229464 14.93173181 +Pt 5.66667183 -0.07139117 15.13789926 +Pt 1.41209902 2.42334934 14.92785836 +Pt 4.14972004 2.40473343 14.95950948 +Pt 7.16887369 2.40922067 14.95832428 +Pt 2.80714333 4.87428249 14.90900686 +Pt 5.65952411 4.94343038 15.08046134 +Pt 8.51326881 4.87838097 14.91126497 +N 5.65764801 3.12989555 16.13108528 +C 5.65825387 2.8664977 17.49829227 +H 6.56909921 3.18897797 18.01066009 +H 4.73933305 3.17184392 18.00710393 +H 5.67731353 1.5663132 17.51246428 +N 5.71561669 -0.82657704 17.94705563 +C 5.70175488 0.12770629 17.04505521 +H 5.71684151 -1.81048818 17.67755525 +H 5.71750513 -0.61536794 18.93799436 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1714, +label = "N[Pt] + N#[Pt] <=> N=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.76189e-08,'m^2/(molecule*s)'), n=0.551807, Ea=(145.634,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01149, dn = +|- 0.00147239, dEa = +|- 0.0092731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 N u0 p1 c0 {6,T} +6 *2 X u0 p0 c0 {5,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 N u0 p1 c0 {5,S} {6,D} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04183235 1.66551699 12.66965661 +Pt 2.80011245 1.59611267 12.60279593 +Pt 5.67559195 1.65733469 12.60347094 +Pt 1.4170097 4.09407657 12.59885234 +Pt 4.25787587 4.10630707 12.59442736 +Pt 7.0855816 4.09762226 12.61601826 +Pt 2.83360003 6.55506372 12.58303241 +Pt 5.66297313 6.52267166 12.66574955 +Pt 8.48763966 6.56085626 12.60523136 +Pt 0.0118334 0.03808477 14.9251789 +Pt 2.86420842 0.13870722 15.12453195 +Pt 5.72094942 0.06280195 14.90049884 +Pt 1.46029176 2.48140103 14.94151879 +Pt 4.19687098 2.45044893 14.84678374 +Pt 7.1688947 2.47441102 15.11436806 +Pt 2.85263164 4.94267939 14.90386548 +Pt 5.58812241 4.88911774 15.0243227 +Pt 8.64641279 4.92891064 14.91661824 +N 6.32014896 3.61438124 16.57644312 +H 5.58676759 3.17622296 17.14161102 +H 6.95744449 4.84221122 16.82647685 +N 7.21475677 5.72656598 16.03623552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1715, +label = "CCC=[Pt] + CC(=O)[Pt] <=> CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30982e-16,'m^2/(molecule*s)'), n=1.57125, Ea=(137.116,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01628, dn = +|- 0.00208104, dEa = +|- 0.0131063 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03021897 1.65535137 12.60274496 +Pt 2.83039849 1.6384662 12.56767357 +Pt 5.67235182 1.6563386 12.64830972 +Pt 1.38597869 4.10576803 12.60374282 +Pt 4.23341023 4.10308385 12.60350398 +Pt 7.05282316 4.10350559 12.6416256 +Pt 2.80877075 6.5535406 12.59563164 +Pt 5.64281266 6.5468114 12.60366535 +Pt 8.48289436 6.51646803 12.64885123 +Pt -0.06179324 0.0426096 14.91044345 +Pt 2.78634678 0.03326565 14.91035947 +Pt 5.60900379 0.03380443 14.94728116 +Pt 1.42513604 2.45330563 14.87610118 +Pt 4.19609478 2.48282064 14.9222946 +Pt 7.0154211 2.48760869 15.08974947 +Pt 2.76511487 4.9437614 14.91294319 +Pt 5.52206389 4.9860375 15.01869794 +Pt 8.43695265 4.94030125 15.11112326 +C 8.47612393 3.1810148 17.80534295 +C 9.21274288 4.29567018 18.5653995 +C 7.88117277 3.60934909 16.4848186 +H 9.16459311 2.34989846 17.60562448 +H 7.66224072 2.76520677 18.41462525 +H 8.56592059 5.15704471 18.74411467 +H 10.08324056 4.63406334 18.00083735 +H 9.55156051 3.91658474 19.53177962 +H 6.71224566 4.32216402 17.01202019 +O 4.81274328 3.9325272 17.79529669 +C 5.77897642 6.1412739 18.04948097 +C 5.61790708 4.76922859 17.41609682 +H 5.99333682 5.9930914 19.11365734 +H 6.57999502 6.71291415 17.58234523 +H 4.83628926 6.6846629 17.9522037 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1716, +label = "C=CC[Pt] + OC#[Pt] <=> C=CC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06046e-07,'m^2/(molecule*s)'), n=0.667277, Ea=(292.862,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02779, dn = +|- 0.00353164, dEa = +|- 0.0222422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00431059 1.6079034 12.66775424 +Pt 2.84116589 1.62191508 12.58062211 +Pt 5.69100059 1.62694388 12.62506105 +Pt 1.42647316 4.07513115 12.58003556 +Pt 4.26055506 4.07465077 12.58920039 +Pt 7.09744366 4.04025308 12.63247206 +Pt 2.8690341 6.53463214 12.6328083 +Pt 5.65633988 6.53856933 12.63190084 +Pt 8.50330045 6.52372463 12.57152459 +Pt 0.06369203 -0.10252607 15.09239927 +Pt 2.89380174 -0.02406008 14.91655407 +Pt 5.66288576 -0.03027788 14.90102035 +Pt 1.44814122 2.43758185 14.898025 +Pt 4.25206653 2.42404479 14.90415336 +Pt 7.0824287 2.48823302 15.11067817 +Pt 2.83707876 4.83824585 14.91266458 +Pt 5.70893158 4.85867922 14.90382121 +Pt 8.53687141 4.90605408 14.9209584 +C 5.98947682 2.42955209 17.97452595 +C 7.18755279 2.43336589 17.14551391 +C 5.84941619 3.17293384 19.09272434 +H 5.17713891 1.77173394 17.67350848 +H 7.98524827 3.07997581 17.52715965 +H 7.7235239 1.2279038 17.23167834 +H 4.94596326 3.1252906 19.68938944 +H 6.62453969 3.85859367 19.42001564 +O 0.30035569 -0.70770848 17.94340845 +C -0.12413959 0.03338354 16.95077745 +H 0.02792716 -0.34938446 18.80921555 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1717, +label = "C=[Pt] + [Pt]C#N <=> C#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65553e-07,'m^2/(molecule*s)'), n=0.593442, Ea=(39.8417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03059, dn = +|- 0.00388235, dEa = +|- 0.0244509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,T} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00624699 1.63626326 12.58158566 +Pt 2.86562584 1.63268004 12.61313243 +Pt 5.66903833 1.6475395 12.66837017 +Pt 1.43310416 4.09186629 12.60727248 +Pt 4.25717563 4.09308561 12.60714337 +Pt 7.08055389 4.06985038 12.64284509 +Pt 2.83607512 6.52620554 12.60896587 +Pt 5.68294747 6.51937995 12.60503778 +Pt 8.5065395 6.53036287 12.5837294 +Pt 0.03746658 0.00556263 14.88897697 +Pt 2.85079096 -0.02020598 14.92143311 +Pt 5.67743466 -0.03431046 14.916095 +Pt 1.42549199 2.42718906 14.88118375 +Pt 4.2754454 2.40954239 15.02658662 +Pt 7.14860992 2.43196472 15.06161818 +Pt 2.81504335 4.9138509 15.04368254 +Pt 5.70046571 4.92110867 15.04566018 +Pt 8.51624293 4.9148297 14.91770097 +C 4.25091006 4.18326046 16.24115508 +H 4.28941813 4.47751883 17.29503641 +H 4.19336231 2.83927638 16.63875727 +N 7.47337569 2.30258153 18.15585266 +C 7.35582544 2.35045059 16.98929042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1718, +label = "[Pt]C=N + [Pt] <=> C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.24396e-06,'m^2/(molecule*s)'), n=-0.00949955, Ea=(91.5176,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00573, dn = +|- 0.000736713, dEa = +|- 0.0046398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01353099 1.63819749 12.58646244 +Pt 2.84638144 1.62398556 12.60569652 +Pt 5.66506569 1.62806692 12.58383272 +Pt 1.40345861 4.10723647 12.64355859 +Pt 4.27825339 4.09577841 12.64189299 +Pt 7.08105915 4.09004264 12.61435244 +Pt 2.83349137 6.53279883 12.59282486 +Pt 5.66058408 6.52711992 12.60060559 +Pt 8.48541649 6.52807597 12.62816335 +Pt -0.03319706 0.00886905 14.90780007 +Pt 2.78865224 0.05757204 14.95402781 +Pt 5.66604407 -0.00350449 14.90917103 +Pt 1.44968217 2.42942479 14.93465865 +Pt 4.26831422 2.44804419 14.94208059 +Pt 7.07419086 2.41149486 14.88721316 +Pt 2.87721146 4.89389156 14.95116908 +Pt 5.6631604 4.91013652 15.06033094 +Pt 8.60598721 4.82257912 14.99883631 +N 7.83904493 4.90634352 16.88503346 +C 6.59322634 5.35182471 16.85466133 +H 5.99846951 5.35613371 17.77208395 +H 8.26858906 4.55857576 17.73595089 +H 6.66676347 6.70347192 16.48818447 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1719, +label = "[Pt]CCC=[Pt] + O=C(O)[Pt] <=> [Pt]CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22303e-13,'m^2/(molecule*s)'), n=1.68842, Ea=(155.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03116, dn = +|- 0.00395362, dEa = +|- 0.0248998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02184657 1.61024978 12.63920857 +Pt 2.82979132 1.613226 12.5867543 +Pt 5.68101537 1.61056068 12.64005506 +Pt 1.41986753 4.06389905 12.60876242 +Pt 4.23700159 4.06445052 12.60850407 +Pt 7.07483271 4.05459777 12.59477618 +Pt 2.82802954 6.50237362 12.63510291 +Pt 5.63486924 6.53977724 12.62796708 +Pt 8.5102239 6.53909218 12.62402325 +Pt -0.00324891 -0.07617733 15.06638428 +Pt 2.8197489 -0.06346329 14.92930458 +Pt 5.63228276 -0.09518006 15.05037517 +Pt 1.41179876 2.36661211 14.90712293 +Pt 4.24341294 2.36239932 14.90661445 +Pt 7.07457348 2.48762019 15.11444186 +Pt 2.82925966 4.71965465 15.04225231 +Pt 5.66231989 4.8560918 14.90226767 +Pt 8.48275832 4.85403698 14.90078632 +C 7.01348255 0.9770944 17.65705183 +C 7.09670975 2.44888331 17.21791771 +C 7.04302706 0.11241174 16.42577728 +H 7.85439538 0.70375662 18.30720922 +H 6.0846068 0.77868525 18.20567794 +H 8.03327454 2.91751338 17.51404308 +H 6.24412335 3.03778106 17.55250406 +H 7.07684163 -1.24553953 16.95269653 +O 1.72875572 4.56321215 17.88211889 +O 4.02087856 4.57588569 17.82141384 +C 2.95001418 4.91754202 17.33444428 +H 1.93140243 3.97666932 18.63414518 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1720, +label = "CC(C)[Pt] + C=CC[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24852e-09,'m^2/(molecule*s)'), n=-0.367895, Ea=(136.042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0192, dn = +|- 0.00245035, dEa = +|- 0.0154322 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01021121 1.6110963 12.68317089 +Pt 2.8328197 1.6299545 12.57639343 +Pt 5.69174207 1.6424646 12.62008396 +Pt 1.44977785 4.08621626 12.62564527 +Pt 4.23811221 4.0931718 12.60435619 +Pt 7.10670053 4.03550373 12.61714312 +Pt 2.8502855 6.53158101 12.6212305 +Pt 5.65659044 6.54414381 12.59842728 +Pt 8.50008222 6.53127594 12.56833637 +Pt 0.01437042 -0.06353985 15.0834336 +Pt 2.85467052 -0.00547715 14.90070033 +Pt 5.65202507 0.00135063 14.8815061 +Pt 1.43276256 2.42637784 14.91660292 +Pt 4.23802527 2.43972304 14.87795625 +Pt 7.08700871 2.45464165 15.20687569 +Pt 2.84517856 4.9155037 15.0823453 +Pt 5.72236921 4.87284001 14.84707403 +Pt 8.52348853 4.91194299 14.89057859 +C 7.9387472 3.43634014 17.96557049 +C 5.72383384 2.21862071 17.94345187 +C 7.05839596 2.42844486 17.24775404 +H 7.95941836 3.22359017 19.04319343 +H 7.53219198 4.44471275 17.83116443 +H 8.96037682 3.43600263 17.58294629 +H 5.17183223 1.36437223 17.54795813 +H 5.87716599 2.07506065 19.02173326 +H 5.10071736 3.10768557 17.81821189 +H 7.64774512 1.33513666 17.422446 +C -0.08631104 -0.85783527 17.17990754 +C -0.27018973 0.25649793 18.0762375 +C -1.10529724 -1.94301508 17.1095216 +H 0.94899803 -1.21194583 17.16579728 +H 0.63195652 0.76679437 18.40689645 +H -1.05243962 0.18008321 18.83054712 +H -0.76387902 -2.88486259 17.54354867 +H -2.07618009 -1.65389163 17.51556067 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1721, +label = "O=CC=[Pt] + NN=[Pt] <=> NN[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00988e-07,'m^2/(molecule*s)'), n=0.908165, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05758, dn = +|- 0.00721321, dEa = +|- 0.0454286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02239027 1.63542002 12.63157336 +Pt 2.82726424 1.63341136 12.5886965 +Pt 5.66363436 1.63079006 12.64267525 +Pt 1.41673949 4.0798834 12.5861843 +Pt 4.25069658 4.07999599 12.61056108 +Pt 7.07103012 4.08448678 12.60794268 +Pt 2.80735554 6.55154153 12.64158471 +Pt 5.65283824 6.50266796 12.61846982 +Pt 8.50911721 6.55440845 12.62298592 +Pt 0.03428277 -0.01170565 14.93158947 +Pt 2.8123891 -0.00996183 14.90236373 +Pt 5.69628696 -0.01040101 15.06486923 +Pt 1.42671882 2.44165559 14.93187474 +Pt 4.18068618 2.43678074 14.96875012 +Pt 7.12766824 2.47998126 15.03324549 +Pt 2.84679625 4.88666802 14.91247172 +Pt 5.68310335 4.8946375 15.07707754 +Pt 8.53962237 4.90783822 14.88570927 +O 4.22047663 3.17399222 17.96999333 +C 4.98196606 2.78743117 17.08525667 +C 6.18091192 3.48971846 16.54612467 +H 5.15234462 1.48036738 17.12473008 +H 6.82932604 3.9451775 17.30314299 +N 6.49026647 -0.1378895 17.82661316 +N 5.47327579 0.20099825 17.06514123 +H 6.42372877 0.06606697 18.81829864 +H 7.38939926 -0.41320239 17.43261644 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1722, +label = "ON[Pt] + NN=[Pt] <=> ON=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01897e-13,'m^2/(molecule*s)'), n=1.38979, Ea=(96.0828,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04265, dn = +|- 0.00538093, dEa = +|- 0.033889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *3 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01531521 1.64890081 12.66412686 +Pt 2.82272096 1.63504519 12.58863494 +Pt 5.67201801 1.64343373 12.60305398 +Pt 1.42899021 4.05786011 12.6424197 +Pt 4.24924307 4.09236047 12.59113902 +Pt 7.07991141 4.0886316 12.61152049 +Pt 2.87291304 6.5538013 12.65120753 +Pt 5.64664929 6.56091782 12.61695893 +Pt 8.52045698 6.52728615 12.54962765 +Pt 0.07594516 0.02413291 15.12444034 +Pt 2.91062105 -0.03464438 14.86517757 +Pt 5.66712516 -0.02441395 14.89726778 +Pt 1.45279166 2.4929196 15.01515022 +Pt 4.23014177 2.46041364 14.89127301 +Pt 7.03716768 2.47556602 14.97311773 +Pt 2.85337935 4.91757648 14.94225651 +Pt 5.6614312 4.92969508 14.90897108 +Pt 8.51820448 4.93389022 14.92338853 +O 7.3012536 3.38957041 17.72161461 +N 6.91720974 2.30813505 16.93869036 +H 7.62043114 1.41016716 17.22837806 +H 7.17075515 4.19277025 17.16256252 +N 9.74987653 1.66280742 17.06600221 +N 8.75336994 0.66090394 17.0120751 +H 10.67492511 1.26216663 17.23103287 +H 9.52628356 2.3774836 17.76480452 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1723, +label = "OCO[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9006e-20,'m^2/(molecule*s)'), n=2.61205, Ea=(10.2818,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01616, dn = +|- 0.00206548, dEa = +|- 0.0130083 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0098539 1.65123745 12.58494631 +Pt 2.81657223 1.63142534 12.61042308 +Pt 5.652516 1.65369092 12.58816483 +Pt 1.40645084 4.10209158 12.57198222 +Pt 4.2478806 4.11425747 12.60425527 +Pt 7.05299075 4.11039493 12.6227603 +Pt 2.82473215 6.55518898 12.58115603 +Pt 5.66509638 6.53859656 12.66346444 +Pt 8.47420294 6.55953773 12.61116176 +Pt -0.05130073 0.05868856 14.91354063 +Pt 2.80874268 0.08418279 14.98197545 +Pt 5.65875744 0.0426241 14.90439907 +Pt 1.37708049 2.51825658 14.91413899 +Pt 4.22889864 2.50530448 14.88828541 +Pt 7.06169656 2.48299983 14.91316886 +Pt 2.79411845 4.95004958 14.90163443 +Pt 5.64159664 4.95593015 15.06055036 +Pt 8.49596743 4.93199679 14.8977422 +O 7.48080809 4.34459235 18.0526053 +O 5.38850923 4.66986908 17.16845347 +C 6.27904388 5.10766246 18.01935219 +H 5.85392147 5.26010784 19.02766324 +H 6.64018804 6.2769656 17.6749869 +H 8.12078401 4.79974781 18.6216297 +O 2.86253853 0.04096089 17.0972776 +H 2.26427133 0.74609125 17.40439995 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1724, +label = "CC#[Pt] + C=[Pt] <=> C[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.53001e-08,'m^2/(molecule*s)'), n=0.697684, Ea=(146.807,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02722, dn = +|- 0.0034601, dEa = +|- 0.0217916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01953801 1.63989064 12.59969314 +Pt 2.86101673 1.64126298 12.6016742 +Pt 5.68764894 1.62658811 12.6310114 +Pt 1.4381572 4.09491286 12.59471804 +Pt 4.27479862 4.10137646 12.61193976 +Pt 7.09626297 4.10293589 12.61256078 +Pt 2.8306418 6.56021246 12.64712909 +Pt 5.68820416 6.51689219 12.62167015 +Pt 8.54098279 6.56008839 12.64338992 +Pt 0.07129011 0.01558222 14.92010013 +Pt 2.86280118 0.01508099 14.9233448 +Pt 5.71969573 0.03062832 15.18701657 +Pt 1.46521142 2.4714775 14.91684734 +Pt 4.23672244 2.46705383 14.96074318 +Pt 7.19167945 2.47208947 14.95462622 +Pt 2.86052073 4.93295604 14.92311643 +Pt 5.71219191 4.96369455 15.12579877 +Pt 8.56337127 4.93789682 14.92447773 +C 5.7335981 2.85051098 17.53825396 +C 5.71662225 3.19312669 16.13202441 +H 6.65363538 3.06602711 18.08413344 +H 4.82362533 3.04876223 18.107128 +H 5.73884985 1.53693531 17.4550906 +C 5.7396541 0.19477419 17.16231445 +H 4.82797845 -0.1010355 17.68547652 +H 6.66502894 -0.09077483 17.66764597 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1725, +label = "OCC[Pt] + N[Pt] <=> N=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31903e-11,'m^2/(molecule*s)'), n=0.682333, Ea=(164.292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01185, dn = +|- 0.00151734, dEa = +|- 0.00955616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01498743 1.63213743 12.63307118 +Pt 2.83304335 1.63682267 12.58759324 +Pt 5.67764405 1.6316929 12.63309928 +Pt 1.40830851 4.0809851 12.57890729 +Pt 4.25809262 4.07992033 12.58058189 +Pt 7.08021997 4.07631708 12.59602514 +Pt 2.83344362 6.53417677 12.60390383 +Pt 5.64598591 6.56733249 12.63598718 +Pt 8.51607752 6.56725852 12.6372154 +Pt 0.03831252 -0.07786099 15.01155226 +Pt 2.83696519 -0.01287681 14.93863684 +Pt 5.63896878 -0.07738931 15.01646157 +Pt 1.42144263 2.42185082 14.90559224 +Pt 4.24639094 2.42088713 14.91362182 +Pt 7.07536949 2.57430177 15.00659365 +Pt 2.83405133 4.8011386 14.88273506 +Pt 5.65979181 4.90418769 14.91422629 +Pt 8.50337725 4.90261634 14.91451057 +O 8.25366246 3.3399972 19.48223535 +C 8.32676014 2.49970902 18.31693836 +C 7.03914787 2.57420459 17.49535523 +H 8.55644941 1.46491172 18.60008163 +H 9.16641677 2.88319922 17.73391898 +H 6.14596001 2.25358502 18.04826632 +H 6.8604559 3.61610013 17.21904327 +H 7.65536186 2.92859173 20.12086155 +N 7.09203037 0.0758942 16.45435306 +H 7.09100625 -0.72478698 17.09812117 +H 7.08260893 1.42263151 16.8461618 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1726, +label = "CN[Pt] + [Pt]C#N <=> CN=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.44122e-08,'m^2/(molecule*s)'), n=0.803213, Ea=(146.106,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02449, dn = +|- 0.00311721, dEa = +|- 0.0196321 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00693424 1.64852436 12.66500765 +Pt 2.82553557 1.62384641 12.54641 +Pt 5.70168277 1.64638781 12.61625273 +Pt 1.45263113 4.08978768 12.57271477 +Pt 4.27134228 4.10892425 12.59408898 +Pt 7.09542122 4.10344357 12.60138733 +Pt 2.83182501 6.56754863 12.64525314 +Pt 5.66575778 6.49656868 12.66235709 +Pt 8.5230651 6.57044349 12.57940527 +Pt 0.09754818 0.0177796 14.96860056 +Pt 2.87827039 0.02362217 14.89716494 +Pt 5.76768433 0.05242495 15.00799882 +Pt 1.50548509 2.47756823 14.92864444 +Pt 4.22335995 2.45603566 14.8114886 +Pt 7.25667529 2.55603837 15.02160023 +Pt 2.92495658 4.92604786 14.93162904 +Pt 5.7494286 4.90252669 15.13042887 +Pt 8.64420062 4.98368639 14.8397211 +N 6.40308827 3.60562564 16.60144144 +C 7.25293196 4.17354053 17.65252927 +H 8.1020213 4.76186198 17.28184961 +H 6.6357997 4.82270448 18.28445817 +H 7.64126021 3.35076927 18.26575954 +H 5.65912648 2.51688496 17.11140424 +N 5.37554383 0.12591739 17.37541925 +C 5.33604987 1.30445251 17.27969417 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1727, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.86807e-11,'m^2/(molecule*s)'), n=0.619155, Ea=(195.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02367, dn = +|- 0.00301439, dEa = +|- 0.0189846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01579528 1.6258412 12.62657555 +Pt 2.81797469 1.64695241 12.58301653 +Pt 5.65056381 1.64668478 12.59267375 +Pt 1.39728822 4.09385662 12.57475973 +Pt 4.24977757 4.10780573 12.62860497 +Pt 7.04122373 4.11841415 12.63299726 +Pt 2.83053194 6.55712164 12.61736867 +Pt 5.63235666 6.54766032 12.65134755 +Pt 8.48014859 6.54740756 12.58355395 +Pt -0.03860878 0.06370341 15.03822226 +Pt 2.82234295 0.02237702 14.89869857 +Pt 5.6099147 0.02191228 14.90788017 +Pt 1.40674327 2.50059158 14.91505742 +Pt 4.21511875 2.45873438 14.91400327 +Pt 7.04726539 2.50162444 14.91044561 +Pt 2.7799975 4.90879083 14.89536238 +Pt 5.6480428 4.9045267 15.12296687 +Pt 8.48389568 4.92781125 14.92702665 +N 4.96609442 4.05423795 17.92442711 +C 5.55396501 5.05556736 17.19585917 +H 6.50418471 5.36595358 17.63472573 +H 4.86381322 6.08113152 17.19152609 +H 5.51373239 3.53718949 18.59656069 +H 4.16909203 3.5660573 17.53663322 +C -1.06910416 0.78590395 19.25721097 +C -0.57176665 0.39247302 18.09262121 +C -0.12090728 -0.02497264 16.97054851 +H -0.54695391 1.49376336 19.89442782 +H -2.0177126 0.39867543 19.61982239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1728, +label = "CC[Pt] + [Pt]C#N <=> CCC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.65157e-12,'m^2/(molecule*s)'), n=1.08596, Ea=(129.665,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00855, dn = +|- 0.00109668, dEa = +|- 0.00690686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {4,T} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01479373 1.61846767 12.61809742 +Pt 2.84185602 1.65954105 12.57831169 +Pt 5.67207386 1.6552615 12.58266532 +Pt 1.41552762 4.09543926 12.56833042 +Pt 4.28117871 4.11722248 12.6330142 +Pt 7.05800501 4.13018878 12.65738569 +Pt 2.85124519 6.55339688 12.60051762 +Pt 5.67677782 6.53189873 12.64977558 +Pt 8.50995818 6.55483233 12.57897891 +Pt 0.01219523 0.15978048 14.96024955 +Pt 2.90371541 0.0755117 14.88695342 +Pt 5.68218346 0.05035377 14.90814796 +Pt 1.46389897 2.53004763 14.93124335 +Pt 4.26708348 2.47366919 14.91437389 +Pt 7.10753989 2.49762855 14.88749011 +Pt 2.82725582 4.91770804 14.8807802 +Pt 5.75127278 4.91229983 15.21947429 +Pt 8.57228101 4.9606676 14.91570449 +C 4.91601153 3.97657876 18.48116855 +C 6.03630864 4.54330122 17.6489235 +H 4.26144059 3.32765081 17.89716504 +H 4.31786735 4.7517207 18.95673947 +H 5.37622927 3.35817481 19.26301892 +H 6.69789976 3.78230451 17.23746876 +H 6.6190937 5.34687209 18.08944034 +N 4.41358087 6.91409304 17.20115071 +C 4.99015944 6.02384826 16.63022264 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1729, +label = "[Pt]CCC#[Pt] + O=C(O)O[Pt] <=> [Pt]=CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.49703e-13,'m^2/(molecule*s)'), n=1.7121, Ea=(154.854,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02963, dn = +|- 0.00376258, dEa = +|- 0.0236967 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00605404 1.65451236 12.627357 +Pt 2.8803317 1.65339329 12.6080789 +Pt 5.69923243 1.66651494 12.64829395 +Pt 1.43363007 4.09801649 12.58385355 +Pt 4.27625153 4.09851789 12.61466611 +Pt 7.09413222 4.08822474 12.65927652 +Pt 2.8575168 6.55566859 12.58689326 +Pt 5.6909859 6.54184344 12.61872884 +Pt 8.51598387 6.55109611 12.58370385 +Pt 0.06502219 0.01264056 14.9205485 +Pt 2.88889749 0.03125031 14.93586528 +Pt 5.70411195 0.01115275 14.90205425 +Pt 1.49910313 2.47901403 14.89994074 +Pt 4.24193514 2.45818377 15.05247017 +Pt 7.22303975 2.47708845 15.17054985 +Pt 2.84381998 4.9504603 14.9063946 +Pt 5.69382932 4.99638377 15.05099972 +Pt 8.56931686 4.96996761 14.91775329 +C 6.01476652 3.17455382 17.59757892 +C 7.38735931 2.63855741 17.22650193 +C 5.59332545 3.37100216 16.16242345 +H 5.36955509 2.43475731 18.08111357 +H 6.0024876 4.09778068 18.18434892 +H 8.22987165 3.24594302 17.56475528 +H 7.73723784 1.22643495 17.51473219 +O 0.49348393 1.09576983 19.48691852 +O -0.39988822 0.16187891 17.66996252 +O 1.1146222 -1.0100035 18.86358043 +C 0.45038879 -0.0072179 18.66985037 +H 1.12313142 0.88837533 20.19333772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1730, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74807e-13,'m^2/(molecule*s)'), n=1.52486, Ea=(176.053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00963, dn = +|- 0.00123421, dEa = +|- 0.00777304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04262418 1.6571049 12.61486447 +Pt 2.85034279 1.61477007 12.68577156 +Pt 5.64599361 1.66746704 12.65657248 +Pt 1.4058788 4.08833367 12.59690111 +Pt 4.25282913 4.07406041 12.63068435 +Pt 7.07365711 4.09133232 12.60848263 +Pt 2.82042131 6.54939999 12.5621191 +Pt 5.65513223 6.5422153 12.61145182 +Pt 8.48115343 6.55318764 12.5995979 +Pt -0.05954979 0.0301681 14.91139479 +Pt 2.78196165 0.03392117 15.0744558 +Pt 5.69116008 0.01823893 14.88948556 +Pt 1.37758828 2.44480066 14.90868703 +Pt 4.11200237 2.38150154 15.14154771 +Pt 7.134019 2.48549282 15.049987 +Pt 2.82179918 4.93898417 14.8678225 +Pt 5.58460463 4.93798567 14.95509804 +Pt 8.61581468 4.90181917 14.93685092 +C 3.89988248 2.49568019 17.3089662 +C 5.15119 3.01055019 16.98587512 +C 6.37312859 3.40081673 16.742495 +H 3.85181982 1.5172232 17.78060954 +H 3.08495094 3.16949885 17.55585234 +H 6.95095627 4.74543867 16.90119015 +N 7.16797862 5.6405836 16.08146845 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1731, +label = "CC(O)=[Pt] + O=C[Pt] <=> OC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68166e-10,'m^2/(molecule*s)'), n=0.385289, Ea=(350.896,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05253, dn = +|- 0.00659652, dEa = +|- 0.0415447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,S} {11,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02503783 1.62958033 12.71341001 +Pt 2.82952257 1.64108171 12.58013861 +Pt 5.69342401 1.6519237 12.64764771 +Pt 1.41745678 4.0838166 12.58206782 +Pt 4.2448707 4.08994718 12.57813715 +Pt 7.09444436 4.06374379 12.61123958 +Pt 2.8502284 6.55657561 12.62717612 +Pt 5.64570634 6.57709363 12.59775592 +Pt 8.49940675 6.54906157 12.57293944 +Pt 0.05055972 -0.06153355 15.20094165 +Pt 2.8560842 0.01333078 14.9136963 +Pt 5.66998024 -0.01137686 14.91976741 +Pt 1.43532926 2.45035672 14.92483075 +Pt 4.20556015 2.45582531 14.90689669 +Pt 7.05150047 2.51554943 15.13766757 +Pt 2.82506343 4.90104155 14.91176107 +Pt 5.66023042 4.94352663 14.82813873 +Pt 8.53075075 4.95279702 14.89850122 +O 6.51676669 3.67854056 17.78289721 +C 7.80128443 0.94248092 17.98327191 +C 6.90866961 2.75170414 16.97169289 +H 6.90176537 0.6718965 17.45543959 +H 7.76434598 0.86933767 19.07052601 +H 8.58401797 1.55815783 17.57840207 +H 6.6318717 3.45955612 18.72546033 +O 5.55748581 6.6263356 17.8073421 +C 4.44840506 6.72798757 17.28808691 +H 3.66143599 5.95960619 17.42676172 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1732, +label = "O=C=C[Pt] + O[Pt] <=> O=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37317e-12,'m^2/(molecule*s)'), n=1.28336, Ea=(117.371,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02771, dn = +|- 0.00352211, dEa = +|- 0.0221821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01219546 1.63887928 12.62037659 +Pt 2.83604712 1.65202586 12.56298889 +Pt 5.68306708 1.63956397 12.62437503 +Pt 1.39439325 4.10993864 12.64764125 +Pt 4.27384399 4.108159 12.64817397 +Pt 7.08213744 4.07101001 12.61239941 +Pt 2.83342175 6.53303457 12.59043696 +Pt 5.66476767 6.53563553 12.58208447 +Pt 8.49863177 6.53561098 12.58423374 +Pt 0.01390065 -0.04683811 14.90578545 +Pt 2.83658332 0.05428223 14.8593306 +Pt 5.65841828 -0.04456165 14.91153947 +Pt 1.44700393 2.4164476 14.91465925 +Pt 4.229417 2.41465891 14.92508623 +Pt 7.08285325 2.32956964 15.05042231 +Pt 2.83538872 4.88021862 14.94113453 +Pt 5.61778616 4.84948673 14.95539877 +Pt 8.54545136 4.84749724 14.96352692 +O 9.07593969 1.94630833 18.36413494 +C 7.00623398 2.67617906 17.15467324 +C 8.09833351 2.23091434 17.80546427 +H 6.0626443 2.38613829 17.61475493 +O 7.0757548 5.14300567 16.42427029 +H 7.07427667 3.96781537 16.98929375 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1733, +label = "C=C=C=[Pt] + C[Pt] <=> C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52077e-11,'m^2/(molecule*s)'), n=0.615163, Ea=(213.661,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01819, dn = +|- 0.00232192, dEa = +|- 0.0146234 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00605751 1.61069619 12.66072328 +Pt 2.83911903 1.6223224 12.58333092 +Pt 5.68432405 1.62894379 12.62554139 +Pt 1.42183792 4.07576927 12.58113213 +Pt 4.25637183 4.07529373 12.59341343 +Pt 7.08758219 4.04732354 12.63127067 +Pt 2.85240669 6.53398773 12.62429469 +Pt 5.64389998 6.54032039 12.63840857 +Pt 8.49466213 6.5232556 12.57305206 +Pt 0.03841239 -0.02984744 15.10743923 +Pt 2.87188029 -0.02188725 14.91760522 +Pt 5.65057948 -0.04376886 14.89717901 +Pt 1.45614829 2.44553018 14.89827432 +Pt 4.2465207 2.43035182 14.91241378 +Pt 7.08692314 2.44116321 15.09092454 +Pt 2.84078313 4.8681715 14.91204694 +Pt 5.68810085 4.88196197 14.91331866 +Pt 8.5218641 4.89750601 14.91899621 +C 5.95213834 3.34002571 19.14386847 +C 6.53562963 2.77154505 18.10557473 +C 7.07262927 2.25180162 17.05653268 +H 6.43450526 4.13321698 19.70682919 +H 4.96076561 3.03542189 19.46821816 +C -0.04944485 0.04205733 17.06779117 +H 0.86013053 0.30100624 17.61312481 +H -0.73578937 -0.63018091 17.58432265 +H -0.72823639 1.22607665 17.28255317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1734, +label = "C=CC=[Pt] + OC=[Pt] <=> OC[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.19944e-20,'m^2/(molecule*s)'), n=2.61136, Ea=(96.4095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01605, dn = +|- 0.00205147, dEa = +|- 0.0129201 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02722503 1.6305186 12.61002882 +Pt 2.85216619 1.63789581 12.62914448 +Pt 5.64069572 1.6397751 12.67462007 +Pt 1.42265187 4.07539013 12.56740132 +Pt 4.26110799 4.07402829 12.62067985 +Pt 7.07362102 4.08472489 12.59523297 +Pt 2.80750026 6.55647947 12.61278011 +Pt 5.65638776 6.49952635 12.61690188 +Pt 8.5098713 6.5569982 12.61433019 +Pt 0.0345028 -0.01937213 14.92704811 +Pt 2.80417791 -0.04530967 14.92662746 +Pt 5.71592181 -0.03693927 15.07666724 +Pt 1.37887599 2.43404699 14.89602375 +Pt 4.11645628 2.38464673 15.07512289 +Pt 7.1546098 2.47670675 14.97386928 +Pt 2.84014389 4.91701316 14.86149486 +Pt 5.70906294 4.90375978 15.06121847 +Pt 8.55209113 4.92052363 14.86625204 +C 5.15482174 2.72521425 16.90576392 +C 3.79659584 2.77029123 17.23972625 +C 6.26734694 3.50471688 16.56341238 +H 5.53216397 1.35908737 17.19065489 +H 3.3300912 1.91470663 17.71508972 +H 3.31029753 3.72892242 17.39695157 +H 6.95493737 3.85718481 17.33198221 +O 4.78901006 -0.56745162 17.8235927 +C 5.72822229 0.12474645 17.10158521 +H 6.7022884 0.02159988 17.59231402 +H 3.98849634 -0.66551328 17.26811412 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1735, +label = "C=C=C[Pt] + NC#[Pt] <=> C=C=C=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86707e-11,'m^2/(molecule*s)'), n=0.33613, Ea=(202.921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0459, dn = +|- 0.00578165, dEa = +|- 0.0364127 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04997589 1.63075278 12.67282854 +Pt 2.84574587 1.62595964 12.61247367 +Pt 5.66656369 1.62224547 12.61111474 +Pt 1.40083559 4.06301957 12.61848592 +Pt 4.26706853 4.03473101 12.62836088 +Pt 7.08942238 4.05852627 12.66837708 +Pt 2.84829784 6.49748364 12.55933332 +Pt 5.650303 6.49438685 12.59398943 +Pt 8.48612286 6.48647459 12.5977093 +Pt 0.01248561 -0.07040758 14.93581203 +Pt 2.79978746 -0.08048328 14.88090577 +Pt 5.71384391 -0.08981311 14.81498663 +Pt 1.41410102 2.35805134 14.92621827 +Pt 4.14046015 2.28190183 15.05739615 +Pt 7.11334283 2.32923751 15.15940503 +Pt 2.88013538 4.83811942 14.90110068 +Pt 5.65735764 4.91295832 14.97745964 +Pt 8.64371216 4.87223437 15.06492853 +C 4.55441159 1.8682135 17.17465283 +C 5.62741852 2.6114579 16.64440814 +C 6.15556416 3.86497265 16.59704671 +H 4.63869896 0.79930787 17.3206635 +H 3.86794768 2.38430013 17.84273188 +H 7.21274443 4.39953488 17.20350628 +N 9.5319379 4.98992006 17.85555035 +C 8.54516631 4.85355353 17.00135616 +H 10.49352705 5.15575155 17.54717775 +H 9.36922667 4.90470563 18.85226254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1736, +label = "CN[Pt] + [Pt] <=> CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00185295,'m^2/(molecule*s)'), n=-1.05883, Ea=(60.8701,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01671, dn = +|- 0.00213569, dEa = +|- 0.0134505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00954057 1.64028862 12.61057915 +Pt 2.82766912 1.63563704 12.57957511 +Pt 5.67462473 1.64589683 12.61319198 +Pt 1.42326556 4.08694855 12.57893014 +Pt 4.26662156 4.10318993 12.64051283 +Pt 7.07311441 4.08695796 12.62890284 +Pt 2.83083246 6.54620455 12.60270997 +Pt 5.65724316 6.52022928 12.65067648 +Pt 8.49413963 6.54750236 12.59094398 +Pt -0.01739132 0.02849247 14.94492905 +Pt 2.82748501 0.02287723 14.92390515 +Pt 5.65427729 0.01317487 14.93309912 +Pt 1.40403915 2.45751363 14.91948072 +Pt 4.21723581 2.43831774 14.90081749 +Pt 7.07173118 2.45630019 15.03886684 +Pt 2.80591832 4.91346232 14.91595493 +Pt 5.6402657 4.93676194 15.1015793 +Pt 8.51333219 4.92170983 14.8840653 +N 5.96502815 4.59823376 17.09572027 +C 4.8516496 4.55044654 18.03984886 +H 4.30136513 5.49847433 18.10160144 +H 4.15299489 3.76308778 17.75457207 +H 5.25421942 4.32085626 19.03443183 +H 6.68446802 5.24485944 17.41497743 +H 6.79478718 3.03585368 16.51047537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1737, +label = "CCC(=O)[Pt] + O=C[Pt] <=> CCC(=O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50729e-19,'m^2/(molecule*s)'), n=2.28458, Ea=(155.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.014, dn = +|- 0.00179067, dEa = +|- 0.0112776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00010224 1.64058211 12.60045943 +Pt 2.86186578 1.59301603 12.61575855 +Pt 5.69616159 1.63621636 12.64121956 +Pt 1.4149618 4.09022601 12.60331901 +Pt 4.26766023 4.08343709 12.61844024 +Pt 7.08064583 4.09321979 12.59847763 +Pt 2.83040542 6.52753649 12.58090043 +Pt 5.66650174 6.53160559 12.5846997 +Pt 8.4968614 6.51947535 12.63800882 +Pt -0.01966037 -0.00808028 14.87071778 +Pt 2.85438148 0.01403194 14.97183863 +Pt 5.67371598 -0.03891652 14.92750858 +Pt 1.47937603 2.4284303 14.88919421 +Pt 4.26063776 2.45752794 14.94407377 +Pt 7.07105879 2.42464925 14.96561826 +Pt 2.85501015 4.89267122 14.92669031 +Pt 5.66545157 4.92117363 14.99633789 +Pt 8.55002327 4.81572441 15.02312595 +O 7.51074957 3.06909591 17.0030633 +C 8.81270297 4.77112258 18.09717851 +C 8.2312281 4.48979534 19.49045591 +C 7.9258661 4.28628512 16.95016949 +H 9.00997232 5.83539925 17.96138033 +H 9.76440863 4.23855785 17.97523175 +H 8.02038012 3.42738031 19.6193249 +H 8.95165114 4.79508955 20.25119547 +H 7.31021048 5.05191855 19.66092186 +O 6.72352524 6.66227607 17.00080573 +C 6.38774448 5.42770222 16.85343906 +H 5.77765285 4.98104735 17.65633438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1738, +label = "[Pt]CCC[Pt] + OC#[Pt] <=> [Pt]CCC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.5407e-11,'m^2/(molecule*s)'), n=1.64588, Ea=(202.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01584, dn = +|- 0.00202456, dEa = +|- 0.0127506 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02502819 1.64109062 12.62034007 +Pt 2.85610288 1.62498581 12.64337382 +Pt 5.65836361 1.63144792 12.67327175 +Pt 1.42469706 4.07022823 12.57164127 +Pt 4.24479657 4.07101477 12.604395 +Pt 7.06732453 4.05659506 12.60067658 +Pt 2.80997425 6.56459579 12.63256059 +Pt 5.68982289 6.5762036 12.61622057 +Pt 8.49612444 6.53912474 12.60412829 +Pt 0.00995721 -0.00158895 14.9315646 +Pt 2.86060076 -0.03032758 15.11922456 +Pt 5.64174941 -0.05634525 15.07604955 +Pt 1.41981741 2.42424413 14.89522585 +Pt 4.25743228 2.60079477 15.02860618 +Pt 7.07726032 2.42957269 15.11026669 +Pt 2.81636139 4.93158574 14.90130873 +Pt 5.67547176 4.96387595 14.87299581 +Pt 8.49364161 4.81710459 14.84324689 +C 5.59157987 2.95980668 17.7275797 +C 6.93320454 2.44806351 17.19338742 +C 4.35241669 2.53495129 16.99452168 +H 5.5768317 4.0633822 17.67686503 +H 5.50191424 2.70573318 18.7969849 +H 7.75458265 3.07182973 17.55076664 +H 7.10539037 1.41646064 17.50567444 +H 3.40956001 2.68854925 17.53024468 +H 4.29045686 1.06241669 17.08665932 +O 4.37111468 -1.01233503 17.57665369 +C 4.29896227 -0.06631986 16.58902745 +H 3.72255439 -0.81236711 18.28345544 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1739, +label = "CC(O)=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00308508,'m^2/(molecule*s)'), n=-1.60825, Ea=(7.568,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03267, dn = +|- 0.00414144, dEa = +|- 0.0260827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00651116 1.6389522 12.64693406 +Pt 2.83113803 1.62516894 12.60485006 +Pt 5.70096552 1.63995956 12.63952585 +Pt 1.42944617 4.058003 12.62010236 +Pt 4.25015854 4.08533829 12.57418848 +Pt 7.09335684 4.05106108 12.64025071 +Pt 2.86326081 6.54288354 12.61976801 +Pt 5.67143197 6.54500397 12.6050642 +Pt 8.49485137 6.53938036 12.61105655 +Pt -0.02182898 -0.0210108 15.01433022 +Pt 2.96661192 -0.07669984 14.99957232 +Pt 5.69148051 -0.02291006 14.92894526 +Pt 1.42322136 2.48306037 15.01486738 +Pt 4.23958475 2.46185508 14.86902535 +Pt 7.01266087 2.48938924 15.22589075 +Pt 2.8425579 4.89831498 14.926744 +Pt 5.65194835 4.90658271 14.87035286 +Pt 8.5289165 4.89149616 14.93002376 +O 7.93202664 1.9554447 17.89925932 +C 5.90184757 3.11140518 17.99318958 +C 7.01514526 2.47800857 17.20041122 +H 5.81797574 4.16701079 17.72070175 +H 4.9530554 2.64016891 17.72331698 +H 6.08908054 3.00749682 19.06334432 +H 8.77221397 1.47524702 17.21537413 +C 2.84509058 -0.00479021 18.12112475 +C 2.34129875 0.28437876 16.91712661 +C 1.23009404 0.92546277 16.34677723 +H 3.77786582 -0.54134097 18.23852413 +H 2.31527321 0.30391245 19.01848377 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1740, +label = "CC#[Pt] + C#[Pt] <=> C=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18799e-08,'m^2/(molecule*s)'), n=0.916507, Ea=(236.041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05398, dn = +|- 0.00677347, dEa = +|- 0.0426591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00045318 1.6465615 12.60893866 +Pt 2.84796135 1.63887137 12.60792194 +Pt 5.66906747 1.63672111 12.62039051 +Pt 1.42293442 4.09082381 12.58692906 +Pt 4.26237441 4.09905637 12.61195148 +Pt 7.08045831 4.07391079 12.65254075 +Pt 2.83009241 6.55085446 12.61498231 +Pt 5.66876975 6.51927048 12.63790157 +Pt 8.52542195 6.55180848 12.64187592 +Pt 0.047454 0.00349506 14.93790157 +Pt 2.83579949 0.01448797 14.94489299 +Pt 5.62617931 -0.03191462 15.08098081 +Pt 1.4387737 2.47078448 14.91668798 +Pt 4.19085447 2.47392271 14.96642361 +Pt 7.13839434 2.45885152 15.07356715 +Pt 2.80679569 4.91241455 14.91074771 +Pt 5.67227415 4.98122993 15.11537041 +Pt 8.51629596 4.92034569 14.92260271 +C 5.641863 2.94388809 17.56819272 +C 5.56055054 3.27666473 16.18378751 +H 6.50275489 3.30296637 18.13022541 +H 4.71841728 2.84204173 18.13792756 +H 6.11433335 1.55859765 17.24830756 +C 6.82547315 0.87488758 16.40601258 +H 7.59378592 0.45471204 17.07820382 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1741, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.76762e-19,'m^2/(molecule*s)'), n=2.60388, Ea=(68.1194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01283, dn = +|- 0.001643, dEa = +|- 0.0103476 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00102597 1.65016658 12.58538452 +Pt 2.82841693 1.62890995 12.62818999 +Pt 5.6604406 1.65322672 12.59074397 +Pt 1.42442119 4.09913987 12.56964938 +Pt 4.27345638 4.12626723 12.63877787 +Pt 7.06670675 4.10993254 12.6179284 +Pt 2.83246143 6.55423755 12.57924384 +Pt 5.67535349 6.5362547 12.66644045 +Pt 8.48485223 6.56497926 12.61536255 +Pt -0.03034953 0.04752564 14.90754803 +Pt 2.83455011 0.11085259 15.00858998 +Pt 5.67780258 0.04400996 14.92044305 +Pt 1.38421901 2.52537977 14.92538442 +Pt 4.24163576 2.51189048 14.90723359 +Pt 7.0773514 2.47571845 14.91379742 +Pt 2.78515864 4.95069999 14.91900147 +Pt 5.60043451 4.91298558 15.1358462 +Pt 8.49894782 4.93198416 14.88245168 +C 4.65970767 4.89553398 18.08316777 +C 5.82295664 4.89128965 17.13021974 +H 4.14426515 3.92542865 18.0547516 +H 3.92439636 5.6697371 17.85792193 +H 5.02442098 5.03508583 19.1091783 +H 6.62731398 4.21849404 17.45016155 +H 6.47402988 6.10258297 17.19610376 +O 3.8884587 0.11328949 17.89113525 +N 2.73732141 -0.10157438 17.09223048 +H 2.04651905 0.53194794 17.50901747 +H 4.62218191 -0.2104237 17.3237262 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1742, +label = "CCC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04819e-13,'m^2/(molecule*s)'), n=1.89704, Ea=(135.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05179, dn = +|- 0.00650539, dEa = +|- 0.0409708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {11,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01677182 1.60642487 12.64366573 +Pt 2.83577624 1.61001634 12.58222236 +Pt 5.69095892 1.60390969 12.6640132 +Pt 1.42851808 4.06072828 12.61248512 +Pt 4.23783403 4.05764346 12.60913746 +Pt 7.08503559 4.03692435 12.59983527 +Pt 2.82830855 6.50203106 12.61272825 +Pt 5.65596863 6.5343032 12.60103983 +Pt 8.51063257 6.53382723 12.62135704 +Pt 0.02098077 -0.08292711 14.9880147 +Pt 2.83003357 -0.05391818 14.92925924 +Pt 5.63436835 -0.07732127 15.0571614 +Pt 1.41078981 2.3667198 14.90868268 +Pt 4.23610775 2.3638462 14.91481437 +Pt 7.06163726 2.49878891 15.11837359 +Pt 2.82260678 4.72100113 15.04060904 +Pt 5.67582969 4.87589803 14.88181859 +Pt 8.47712882 4.87015866 14.90611395 +C 7.66316721 1.62709437 17.91517316 +C 7.39641195 1.63579745 19.41076322 +C 6.92414211 2.47905309 17.05537538 +H 8.70887227 1.4707252 17.64149586 +H 7.27342513 0.52479034 17.37512371 +H 6.33755406 1.79071065 19.62564854 +H 7.96962366 2.42903466 19.89737155 +H 7.70081089 0.68520625 19.85509001 +H 6.07662839 3.01990763 17.48271564 +O 11.41000322 4.92278149 18.02565851 +C 11.36643075 5.46588781 16.96070305 +C 11.35030023 6.79535549 16.37875969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1743, +label = "[Pt]=CCC=[Pt] + C=CC#[Pt] <=> [Pt]CCC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63912e-10,'m^2/(molecule*s)'), n=1.55267, Ea=(130.563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01209, dn = +|- 0.00154892, dEa = +|- 0.00975507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} +16 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00783698 1.59431457 12.64395506 +Pt 2.85138716 1.60122217 12.5936448 +Pt 5.70898748 1.60325457 12.66593903 +Pt 1.4094897 4.05363035 12.58000969 +Pt 4.2676948 4.05762432 12.56586962 +Pt 7.07731487 4.04021688 12.61463032 +Pt 2.84780711 6.52234584 12.6387611 +Pt 5.6476708 6.53630027 12.66900412 +Pt 8.48554275 6.54796091 12.6469944 +Pt -0.11132671 -0.1663387 15.24889495 +Pt 2.88083955 -0.08044376 15.08091056 +Pt 5.64172087 -0.11203434 15.0480265 +Pt 1.45518422 2.42221588 14.88307833 +Pt 4.29947819 2.40048164 14.90247333 +Pt 7.13064932 2.4532746 15.1299157 +Pt 2.8464913 4.76371055 14.84572826 +Pt 5.67394714 4.82913991 14.91155165 +Pt 8.50390762 4.86407252 14.89876942 +C 6.70369211 0.98889328 17.65849433 +C 7.3017566 2.26329399 17.11904517 +C 6.83800152 -0.17991837 16.70391431 +H 7.14157305 0.73951864 18.63793882 +H 5.63014063 1.15605348 17.83802977 +H 7.14919701 3.16722662 17.71549641 +H 6.78502866 -1.1425895 17.21500972 +C 1.26096116 1.34882276 17.44677057 +C 1.85345224 1.45975956 18.63552611 +C 1.42408497 0.81846051 16.17059065 +H 0.08631858 2.00499862 17.34314587 +H 2.80208692 0.96331994 18.82025422 +H 1.42377019 2.04138211 19.44194925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1744, +label = "ON[Pt] + N=[Pt] <=> N#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.13142e-13,'m^2/(molecule*s)'), n=1.35684, Ea=(54.762,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02293, dn = +|- 0.00292054, dEa = +|- 0.0183935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03202739 1.66438454 12.6470648 +Pt 2.82751493 1.6041977 12.62482234 +Pt 5.6812581 1.66040457 12.64440946 +Pt 1.41005616 4.0923406 12.60373983 +Pt 4.24500663 4.0916514 12.60332709 +Pt 7.07384683 4.09909633 12.59690268 +Pt 2.82714824 6.54799476 12.59457681 +Pt 5.66056013 6.56870977 12.60780815 +Pt 8.48561204 6.56356012 12.60833263 +Pt -0.03693736 0.041977 14.92455254 +Pt 2.82023379 0.04572156 15.17187359 +Pt 5.67668698 0.03765046 14.92532191 +Pt 1.43923992 2.44471128 14.93055987 +Pt 4.20213801 2.44131504 14.93058772 +Pt 7.05274744 2.48943468 15.10981351 +Pt 2.82545726 4.91846195 14.91917967 +Pt 5.55035458 4.90782358 14.90529458 +Pt 8.59522052 4.90229961 14.91002863 +O 8.02379708 2.68652148 17.96238211 +N 7.03186429 3.22492812 17.09676635 +H 6.16724078 2.91796752 17.55031599 +H 8.86423759 2.91053512 17.51592051 +N 7.07398945 5.54345041 16.05263634 +H 7.06275872 4.64313947 16.87104055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1745, +label = "C=C(C)[Pt] + O=C[Pt] <=> C=C(C)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89088e-13,'m^2/(molecule*s)'), n=1.11414, Ea=(131.92,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00561, dn = +|- 0.000720366, dEa = +|- 0.00453685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00346279 1.6332879 12.63702248 +Pt 2.84567917 1.63480534 12.58107159 +Pt 5.69197286 1.62914883 12.63673533 +Pt 1.42506113 4.08570167 12.5786324 +Pt 4.27104019 4.09315422 12.57192425 +Pt 7.11031202 4.06541877 12.61637638 +Pt 2.83143656 6.54820298 12.60235981 +Pt 5.67442696 6.56476393 12.60513204 +Pt 8.53860385 6.55886998 12.63984684 +Pt 0.09934829 -0.06131387 14.93351465 +Pt 2.91241586 0.00991472 14.94323181 +Pt 5.75499448 0.05464363 15.14996373 +Pt 1.4612435 2.45899629 14.89076452 +Pt 4.25446886 2.4646272 14.87765389 +Pt 7.08540178 2.50635904 15.07431392 +Pt 2.85790886 4.87716788 14.86811415 +Pt 5.72352347 4.91610656 14.88326031 +Pt 8.55743583 4.94107812 14.93304973 +C 5.64211386 2.88400389 17.84969839 +C 8.10830731 2.57411148 17.76217877 +C 6.89139017 2.33716567 17.19542076 +H 5.70313068 2.7644936 18.93694667 +H 4.73803386 2.37531873 17.50127765 +H 5.51746068 3.9483318 17.6255618 +H 8.21000154 3.23575572 18.6222899 +H 9.01064052 2.07348167 17.42888779 +O 7.87863005 -0.19922412 17.01208995 +C 6.71923525 0.32762267 16.95693634 +H 6.04454534 0.18801637 17.81462113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1746, +label = "OCO[Pt] + NN[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.80629e-20,'m^2/(molecule*s)'), n=2.91446, Ea=(-10.458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01992, dn = +|- 0.00254178, dEa = +|- 0.0160081 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {13,vdW} +8 N u0 p1 c0 {7,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05960936 1.62119073 12.60409682 +Pt 2.90033408 1.61359522 12.59637144 +Pt 5.73377365 1.60051855 12.63475151 +Pt 1.48109512 4.05752254 12.5957853 +Pt 4.30790729 4.04900343 12.60175878 +Pt 7.13670806 4.06769313 12.56827445 +Pt 2.87805346 6.52086467 12.62570238 +Pt 5.72613202 6.52553355 12.57046415 +Pt 8.57362422 6.52826787 12.62337088 +Pt 0.15998147 -0.05299085 14.91631007 +Pt 2.94208488 -0.05540582 14.92156658 +Pt 5.80850453 -0.07429722 15.03151855 +Pt 1.54924853 2.40091269 14.93822117 +Pt 4.34950994 2.40461858 14.97198069 +Pt 7.25218572 2.41771641 14.93612768 +Pt 2.97028026 4.84317794 14.91932597 +Pt 5.78680634 4.8692779 14.88638139 +Pt 8.61867967 4.84379736 14.8928931 +O 5.11681394 3.07935944 18.92155726 +O 6.88553057 2.95323652 17.53895056 +C 5.80921671 2.47179371 17.92474183 +H 4.57620128 2.29645006 16.54811555 +H 5.58156469 1.07289247 17.54342525 +H 5.60735909 3.89041411 19.17620594 +N 5.23914139 -1.06182224 17.89099139 +N 5.88343149 -0.06219976 17.14873192 +H 5.74514783 -1.94310142 17.82043684 +H 4.28962039 -1.18932868 17.52581479 +H 6.87452612 -0.11324523 17.37002835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1747, +label = "[Pt]=CCC=[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20634e-11,'m^2/(molecule*s)'), n=0.383102, Ea=(106.864,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01888, dn = +|- 0.00240933, dEa = +|- 0.0151739 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {16,D} +11 *1 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 X u0 p0 c0 {10,D} +17 *2 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00227985 1.63500703 12.63794226 +Pt 2.80562393 1.65707771 12.65672044 +Pt 5.68157108 1.66226537 12.62669263 +Pt 1.45315441 4.08519433 12.6844067 +Pt 4.22702266 4.08620316 12.6338092 +Pt 7.08567293 4.06989282 12.59016185 +Pt 2.8138123 6.5099525 12.60775278 +Pt 5.62822224 6.54789959 12.6271803 +Pt 8.46772232 6.5504914 12.54832116 +Pt -0.04747723 -0.11981938 14.97087942 +Pt 2.82225033 -0.0289659 14.92259193 +Pt 5.59103829 -0.03040062 14.84412197 +Pt 1.37863148 2.4003968 15.124336 +Pt 4.26114833 2.40239422 14.94659705 +Pt 7.10407304 2.43607171 15.11345265 +Pt 2.86866409 4.80297427 15.2249671 +Pt 5.70839358 4.85019691 14.88581464 +Pt 8.4944448 4.93718767 14.8694616 +C 8.5247643 1.21911537 17.60964999 +C 8.50841607 2.43076752 16.65982871 +C 7.83152006 0.10923169 16.85680758 +H 9.55929847 0.96413187 17.86043818 +H 7.99381489 1.46238609 18.54120316 +H 8.4717355 3.36945616 17.21390394 +H 6.75199576 0.09049348 17.034452 +C 2.32879277 4.71765714 18.27507205 +C 3.34165178 4.95554865 17.18559889 +H 2.15775743 3.63866377 18.35554374 +H 1.37056278 5.20083164 18.07819046 +H 2.7116791 5.06143809 19.24307539 +H 4.32645708 4.53071457 17.40901628 +H 3.7061311 6.19301569 17.29944717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1748, +label = "CCC[Pt] + C=[Pt] <=> CCC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.6876e-13,'m^2/(molecule*s)'), n=1.43972, Ea=(102.466,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0087, dn = +|- 0.00111655, dEa = +|- 0.00703198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00418512 1.63975595 12.57295287 +Pt 2.83213546 1.63744387 12.5806796 +Pt 5.66667942 1.63607777 12.58088081 +Pt 1.44641125 4.10340592 12.64043928 +Pt 4.24725577 4.10772262 12.66377934 +Pt 7.05866413 4.09815706 12.6291604 +Pt 2.83605774 6.52198884 12.62876096 +Pt 5.66393493 6.51808982 12.63199598 +Pt 8.49728893 6.53688829 12.59162576 +Pt 0.00861908 0.03694682 14.90385316 +Pt 2.84672778 0.01587586 14.90391782 +Pt 5.66316931 0.01625097 14.9108578 +Pt 1.4117156 2.4338435 14.91537337 +Pt 4.25997706 2.42926723 14.89568478 +Pt 7.09180178 2.443686 14.91544438 +Pt 2.84901491 4.89536939 15.12543641 +Pt 5.68434629 4.9138545 15.14248729 +Pt 8.4917895 4.90131262 14.91153685 +C 6.25760782 5.85854891 18.04567899 +C 5.93131453 5.69318754 19.53780339 +C 5.55516132 4.8426177 17.16868309 +H 6.03274441 6.87640757 17.71387787 +H 7.33466609 5.71513456 17.88325624 +H 4.88624548 5.9380772 19.74565074 +H 6.55552222 6.35962523 20.13749146 +H 6.11360211 4.66932548 19.87351193 +H 5.68069806 3.81106584 17.51639718 +H 4.36121644 4.99282609 17.32301627 +C 2.93901865 4.93324456 17.06562702 +H 2.76266937 4.01510261 17.62685956 +H 2.72431091 5.86247683 17.59615944 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1749, +label = "CC=[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39031e-13,'m^2/(molecule*s)'), n=1.50456, Ea=(113.616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01371, dn = +|- 0.00175401, dEa = +|- 0.0110467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02604947 1.65099296 12.61489249 +Pt 2.81936472 1.63494429 12.61330276 +Pt 5.6670713 1.66160081 12.64213449 +Pt 1.40249415 4.07717437 12.62024643 +Pt 4.23158632 4.09770166 12.59337413 +Pt 7.05690813 4.07331856 12.64066986 +Pt 2.83451361 6.55636268 12.61998717 +Pt 5.6572285 6.55046601 12.61699841 +Pt 8.45981333 6.55930007 12.60749309 +Pt -0.09068445 -0.00573614 14.97028822 +Pt 2.86593768 -0.01920501 15.08475451 +Pt 5.61177845 0.00488427 14.91628999 +Pt 1.37659255 2.52243844 14.9677994 +Pt 4.20744275 2.48925724 14.91709388 +Pt 7.00192251 2.4919479 15.15249508 +Pt 2.79066989 4.92446132 14.92309587 +Pt 5.61203332 4.92132047 14.92361376 +Pt 8.46474059 4.94360904 14.91604885 +C 6.43581368 1.73278411 18.0794947 +C 7.37189929 2.39205449 17.11431713 +H 5.51676868 2.33396017 18.12664116 +H 6.14076413 0.72772191 17.77201786 +H 6.86993597 1.70042988 19.0838226 +H 7.8954971 3.27678515 17.48652245 +O 2.53669274 0.21133098 18.04003234 +C 0.94175681 1.08104476 16.34263614 +C 2.10203526 0.43278415 16.94663041 +H 0.04840213 1.59232468 17.1034096 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1750, +label = "[Pt]C=CC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40049e-19,'m^2/(molecule*s)'), n=2.32003, Ea=(32.7137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02439, dn = +|- 0.00310438, dEa = +|- 0.0195513 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02143141 1.63280996 12.62135485 +Pt 2.82970368 1.60247051 12.60097533 +Pt 5.66653869 1.65491173 12.63116746 +Pt 1.44254391 4.08190029 12.56945222 +Pt 4.28718988 4.0846436 12.6276798 +Pt 7.09181961 4.08450304 12.63040141 +Pt 2.85530654 6.53825581 12.5688357 +Pt 5.7088659 6.51111341 12.70514311 +Pt 8.4869942 6.5549588 12.62853253 +Pt 0.05246655 -0.01499877 14.92583588 +Pt 2.8883109 -0.02741435 15.26059071 +Pt 5.75698325 -0.0120484 14.88129029 +Pt 1.42758428 2.43931411 14.87700236 +Pt 4.21609192 2.4113927 14.92870034 +Pt 7.16504564 2.49286867 15.09655825 +Pt 2.89966952 4.92745422 14.89315313 +Pt 5.79718787 4.90349 15.15808777 +Pt 8.62372826 4.92524208 14.87632184 +C 5.48251492 2.95866595 17.51544851 +C 6.47140345 3.66544389 16.70182839 +C 4.42666068 2.51616149 16.80185013 +H 5.62460653 2.81693578 18.58381209 +H 7.28086983 4.09770791 17.28787231 +C 4.15703579 -0.58265977 18.02096197 +C 1.78257873 0.31717337 18.08745471 +C 3.0937358 0.2460945 17.32232425 +H 4.28808157 -0.20980303 19.04596544 +H 5.12338129 -0.53873053 17.51289378 +H 3.86400279 -1.6322073 18.09560816 +H 1.28566348 -0.65935657 18.08111263 +H 1.97885864 0.58818914 19.13338056 +H 1.09151363 1.04589207 17.66120823 +H 3.53791353 1.35742013 17.31024054 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1751, +label = "CC(C)[Pt] + C=[Pt] <=> CC(C)=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.00617e-13,'m^2/(molecule*s)'), n=1.34819, Ea=(98.194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0074, dn = +|- 0.000950488, dEa = +|- 0.00598615 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00318157 1.65878032 12.67731001 +Pt 2.80647307 1.6535539 12.64047128 +Pt 5.69019895 1.64779075 12.62799761 +Pt 1.41756856 4.06819943 12.62812798 +Pt 4.25012727 4.08340735 12.59176731 +Pt 7.08258931 4.06225555 12.63457691 +Pt 2.83682888 6.53725215 12.57836073 +Pt 5.66830483 6.53883159 12.5791164 +Pt 8.494461 6.54092659 12.56807659 +Pt -0.00383647 -0.02426612 14.89347586 +Pt 2.84610991 -0.02526865 14.90773771 +Pt 5.65894954 -0.01257127 14.89322847 +Pt 1.41088141 2.42795444 15.12980164 +Pt 4.26887662 2.44494381 14.91681961 +Pt 7.06001067 2.45807391 15.19875159 +Pt 2.84125726 4.91179771 14.91113456 +Pt 5.65656743 4.91271928 14.90185244 +Pt 8.49792644 4.92978385 14.89701934 +C 6.8804932 3.7803549 17.95973519 +C 6.61573123 1.25376198 17.9772553 +C 7.20019545 2.4650155 17.2671151 +H 5.81996015 4.02365597 17.83707233 +H 7.46055401 4.61179644 17.55414489 +H 7.08539509 3.69661381 19.03492906 +H 6.98576036 0.31128539 17.57267182 +H 6.85003838 1.29595841 19.04899959 +H 5.52524177 1.26150848 17.87273117 +H 8.382287 2.35486299 17.33263157 +C 1.38278947 2.41246649 17.05979434 +H 1.5875917 1.49132523 17.60814628 +H 1.51788636 3.33774984 17.62112448 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1752, +label = "OC[Pt] + NN=[Pt] <=> OC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26272e-14,'m^2/(molecule*s)'), n=1.5105, Ea=(140.859,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03129, dn = +|- 0.00396913, dEa = +|- 0.0249975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01326664 1.61077663 12.58261273 +Pt 2.80614853 1.59397884 12.61998314 +Pt 5.63747383 1.61386418 12.58947492 +Pt 1.40114392 4.10492763 12.55213138 +Pt 4.24173314 4.07937172 12.62792355 +Pt 7.05296428 4.08033353 12.60131102 +Pt 2.83822071 6.54274106 12.64466229 +Pt 5.65127908 6.50526289 12.65083132 +Pt 8.44398809 6.5477643 12.64996268 +Pt -0.09552458 -0.05309515 15.00146076 +Pt 2.71499564 0.00299014 15.11634597 +Pt 5.59456651 -0.03435608 14.94456576 +Pt 1.36292742 2.50482047 14.84947777 +Pt 4.18309683 2.39708847 14.90978246 +Pt 7.03829201 2.39057134 14.87409142 +Pt 2.75644758 4.86626908 14.93594914 +Pt 5.60312969 4.75978178 15.05278014 +Pt 8.4638696 4.88356713 14.90896459 +O 6.74394796 3.93220543 17.69541868 +C 5.7774459 4.70207619 17.10098887 +H 4.83989936 4.52457396 17.63662441 +H 6.11828206 5.90708218 17.1656886 +H 7.57800996 4.05847281 17.19302719 +N 4.97885153 7.67173418 17.04574192 +N 6.33904604 7.27307764 17.01613087 +H 4.46970141 7.22392546 17.81142136 +H 4.89710984 8.69069997 17.09814428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1753, +label = "[Pt]=CCC#[Pt] + C=CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1755e-10,'m^2/(molecule*s)'), n=1.76746, Ea=(183.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0298, dn = +|- 0.0037834, dEa = +|- 0.0238278 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04150177 1.65292989 12.65126281 +Pt 2.84070432 1.61848809 12.62517136 +Pt 5.70032551 1.60432369 12.72804909 +Pt 1.46232759 4.07519031 12.60370424 +Pt 4.23616382 4.07045299 12.56875452 +Pt 7.09351571 4.05874997 12.5889972 +Pt 2.8067736 6.51951715 12.70713468 +Pt 5.63899073 6.58686562 12.60096781 +Pt 8.50785775 6.55801361 12.60050517 +Pt -0.05401862 0.07072679 14.94992985 +Pt 2.81442479 -0.00706794 15.04445471 +Pt 5.66535196 -0.05740723 15.26644185 +Pt 1.40688083 2.40690596 14.91853298 +Pt 4.26487409 2.40096442 14.97104871 +Pt 7.0883197 2.51579343 15.4250962 +Pt 2.92232769 4.86776096 15.24475067 +Pt 5.68970736 4.93492289 14.80110519 +Pt 8.58436139 4.84317245 14.82051198 +C 5.19296551 3.80692305 17.46900467 +C 6.65879124 3.37471448 17.20853903 +C 4.51593736 4.00215911 16.13512464 +H 4.67385603 3.03305914 18.05359126 +H 5.15724487 4.73502968 18.05716632 +H 7.1091903 2.82540099 18.04389001 +C 8.05289191 5.73191478 17.45836503 +C 8.30725031 6.00061386 18.74169284 +C 8.35314399 6.31296968 16.2124828 +H 7.37531565 4.56184542 17.28699721 +H 8.84030007 6.90315572 19.02679435 +H 7.99555212 5.33343291 19.53683724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1754, +label = "CC(O)=[Pt] + O[Pt] <=> O=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.00106e-14,'m^2/(molecule*s)'), n=1.16621, Ea=(83.3197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0794, dn = +|- 0.00984336, dEa = +|- 0.0619932 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01572823 1.66249851 12.63864393 +Pt 2.85426799 1.65911612 12.64218452 +Pt 5.66553121 1.62868618 12.58500575 +Pt 1.41926924 4.08510286 12.57657074 +Pt 4.26740096 4.08013841 12.63441121 +Pt 7.06104954 4.08222734 12.64439615 +Pt 2.84489205 6.52964415 12.57372357 +Pt 5.66422971 6.51655007 12.61212727 +Pt 8.4852827 6.52796021 12.57738055 +Pt 0.00132541 0.0137073 14.9159367 +Pt 2.84264027 0.00894412 14.92030107 +Pt 5.66712077 -0.09567257 14.86459954 +Pt 1.42258521 2.45122995 14.9430338 +Pt 4.22246336 2.38266643 14.97969151 +Pt 7.11851929 2.37737596 14.97446378 +Pt 2.82901684 4.87499483 14.89319312 +Pt 5.65525284 5.06749939 15.07040355 +Pt 8.50187645 4.87681909 14.90857986 +O 6.81556718 5.31721864 17.77468207 +C 4.48647067 5.24375998 17.99295305 +C 5.68598578 4.87242376 17.16711627 +H 3.59131885 4.73351566 17.63761001 +H 4.67295087 4.9680625 19.03662906 +H 4.31619236 6.32608538 17.95606343 +H 7.59230852 5.09134019 17.21705788 +O 5.67446262 2.37633116 16.46526858 +H 5.70962979 3.62206247 16.88521087 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1755, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28965e-20,'m^2/(molecule*s)'), n=2.55421, Ea=(43.8519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01827, dn = +|- 0.00233235, dEa = +|- 0.0146891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03308002 1.64767258 12.63024584 +Pt 2.84516597 1.64829277 12.59446438 +Pt 5.66424492 1.63760057 12.69979535 +Pt 1.43620901 4.08208051 12.56637402 +Pt 4.2691167 4.06872652 12.63653531 +Pt 7.0653389 4.07721142 12.60613074 +Pt 2.80966513 6.56093888 12.63598263 +Pt 5.64416992 6.51272373 12.60338918 +Pt 8.51103309 6.56928244 12.59718661 +Pt 0.03492259 0.02521565 14.93179686 +Pt 2.79672966 0.00592217 14.87131578 +Pt 5.71324508 -0.01273553 15.06957657 +Pt 1.41446918 2.46462876 14.91138833 +Pt 4.19893905 2.42434807 15.07065633 +Pt 7.14589143 2.5673408 15.13909167 +Pt 2.87511735 4.8945314 14.89848715 +Pt 5.71125827 4.94647482 15.07290162 +Pt 8.57340861 4.93353923 14.82052069 +C 5.51355915 3.22308565 17.54123863 +C 6.45545594 3.88265725 16.68249356 +C 4.57087758 2.40173721 16.9787216 +H 5.66507098 3.24650673 18.62276042 +H 7.26819202 4.38230741 17.20810166 +N 5.05865524 -1.02963253 17.72956857 +N 5.48285702 0.01993723 17.0548354 +H 5.13661066 -1.94766864 17.28967588 +H 4.38156142 -0.89308477 18.47486283 +H 4.88188161 1.05253072 17.33074128 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1756, +label = "C=CC=[Pt] + NN=[Pt] <=> C=CC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.70367e-14,'m^2/(molecule*s)'), n=1.54503, Ea=(112.241,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02288, dn = +|- 0.00291425, dEa = +|- 0.0183539 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00888407 1.63242665 12.6329571 +Pt 2.83734164 1.6182762 12.60680951 +Pt 5.6903173 1.63928955 12.63115782 +Pt 1.42207081 4.06846199 12.61665736 +Pt 4.25649328 4.07986853 12.58517874 +Pt 7.08687652 4.05476458 12.63658731 +Pt 2.83986286 6.53180768 12.59987063 +Pt 5.67749836 6.536187 12.60435727 +Pt 8.47211626 6.54393686 12.6170464 +Pt -0.0444302 -0.09069361 14.92391973 +Pt 2.916111 -0.06002597 15.08425987 +Pt 5.66164683 -0.0306298 14.90830832 +Pt 1.44849815 2.5487588 14.92888205 +Pt 4.28138727 2.4495633 14.90371372 +Pt 7.073116 2.44293577 15.16994775 +Pt 2.85073289 4.89258622 14.92037405 +Pt 5.67569472 4.86331807 14.9145071 +Pt 8.50656139 4.91379629 14.9236451 +C 6.16699185 1.73265514 17.96635079 +C 5.57581484 2.2444444 19.07264372 +C 7.17541069 2.42620404 17.19485588 +H 5.86749481 0.74126775 17.63046079 +H 4.82921721 1.68176378 19.62046195 +H 5.81602988 3.23725529 19.43770396 +H 7.45729714 3.39986078 17.60964443 +N 1.02122339 1.11015105 17.39000705 +N 1.33035275 0.90901685 16.12197942 +H 0.90798936 0.22122549 17.89133454 +H -0.03441703 1.71324785 17.39874513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1757, +label = "[Pt]=CCC#[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96613e-14,'m^2/(molecule*s)'), n=1.69088, Ea=(94.0067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0112, dn = +|- 0.00143507, dEa = +|- 0.00903802 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *1 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {12,S} +11 *3 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02448418 1.67253529 12.62733482 +Pt 2.83576669 1.6620747 12.58663835 +Pt 5.7097806 1.64094443 12.60220466 +Pt 1.43780664 4.09771596 12.6481163 +Pt 4.27071983 4.14772979 12.60092717 +Pt 7.10049989 4.1066543 12.63209406 +Pt 2.80910453 6.49818395 12.63004607 +Pt 5.67821665 6.56523945 12.63723518 +Pt 8.4641456 6.59346627 12.66146335 +Pt -0.03604305 0.00978991 14.86995351 +Pt 2.92059496 0.16668319 15.13099156 +Pt 5.7517395 0.04607871 14.962741 +Pt 1.3077734 2.46260681 14.93263615 +Pt 4.37224142 2.51315066 14.79791649 +Pt 7.05208369 2.59263253 15.24195706 +Pt 3.0098365 4.85657655 15.308103 +Pt 5.89356789 5.08844768 15.02104848 +Pt 8.6815512 5.01958747 14.91171236 +C 5.04793347 3.70150474 17.44415838 +C 6.3275315 3.96480784 16.65811279 +C 3.89352763 3.46356142 16.50410335 +H 5.16715507 2.82579378 18.1020327 +H 4.85198832 4.5609015 18.10389677 +H 7.15631438 4.30386638 17.28584252 +O 1.38540842 1.15287484 17.67005511 +N 2.15170556 1.57059067 16.57823906 +H 2.9619639 2.45825189 16.88129608 +H 0.56484572 0.77513407 17.27829473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1758, +label = "C=[Pt] + vacantX <=> C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34109e-06,'m^2/(molecule*s)'), n=0.241612, Ea=(33.3298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02851, dn = +|- 0.00362177, dEa = +|- 0.0228098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,D} +5 *3 X u0 p0 c0 +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {5,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {1,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02418812 1.64753597 12.63061514 +Pt 2.83013658 1.65165366 12.61648006 +Pt 5.65396497 1.6447016 12.61377568 +Pt 1.4011413 4.08977377 12.59415009 +Pt 4.23430938 4.09274262 12.60879655 +Pt 7.06468194 4.0879604 12.61400711 +Pt 2.82047276 6.54781344 12.59393255 +Pt 5.64635888 6.52936936 12.61671688 +Pt 8.47772713 6.54708419 12.58869067 +Pt -0.02392196 0.01206051 14.93881 +Pt 2.80860128 0.01123664 14.92524198 +Pt 5.63350297 -0.01000237 14.91072412 +Pt 1.39186307 2.4633786 14.93883237 +Pt 4.17999225 2.4786205 14.97718385 +Pt 7.09556124 2.44014988 15.03273032 +Pt 2.77528449 4.93386372 14.92514234 +Pt 5.60338448 4.94510554 14.97719276 +Pt 8.48691302 4.93215312 14.91076887 +C 5.8250009 3.1774052 16.4019312 +H 5.28077295 2.47100421 17.04930719 +H 6.1711888 4.00390481 17.04315167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1759, +label = "OO[Pt] + C=[Pt] <=> O=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.78534e-12,'m^2/(molecule*s)'), n=1.40311, Ea=(95.6032,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06997, dn = +|- 0.00871341, dEa = +|- 0.0548768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {1,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {5,D} +products: +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01462073 1.65464426 12.64368738 +Pt 2.82780014 1.59722205 12.65045017 +Pt 5.67046312 1.64867461 12.59219526 +Pt 1.43479927 4.08122763 12.57428637 +Pt 4.25673065 4.08619856 12.58212785 +Pt 7.09173396 4.09491927 12.58240493 +Pt 2.84143614 6.54571654 12.5753382 +Pt 5.6831819 6.52806543 12.67706688 +Pt 8.48610516 6.56279652 12.61882258 +Pt 0.00399315 0.03581402 14.92517568 +Pt 2.87576571 0.07969353 15.17095581 +Pt 5.72567869 0.02743906 14.8986328 +Pt 1.46244095 2.51215343 14.95042548 +Pt 4.23925598 2.47153581 14.90490724 +Pt 7.19360477 2.4624144 14.95836095 +Pt 2.86144737 4.94778114 14.90559564 +Pt 5.69793058 4.99703182 14.91756183 +Pt 8.58815558 4.94341578 14.86551875 +O 6.77327619 4.17461543 17.75513101 +O 5.95664677 3.4824371 16.35816738 +H 6.06335726 3.93643509 18.37749173 +C 2.87165259 -0.30026719 17.00780418 +H 1.95552525 -0.25078578 17.59382778 +H 3.77917031 -0.56876157 17.54457915 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1760, +label = "CCC=[Pt] + C=C=C=[Pt] <=> CCC#[Pt] + C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.105e-11,'m^2/(molecule*s)'), n=0.708735, Ea=(120.946,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02897, dn = +|- 0.00367961, dEa = +|- 0.0231741 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *3 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {10,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0461245 1.63670156 12.64351025 +Pt 2.77562698 1.59543262 12.57053783 +Pt 5.6589271 1.64545885 12.61073334 +Pt 1.41332153 4.08651715 12.5827883 +Pt 4.2458113 4.11918818 12.59738158 +Pt 7.05989635 4.0902145 12.63154197 +Pt 2.81016903 6.56172503 12.62567162 +Pt 5.67379349 6.50837212 12.72675333 +Pt 8.48140625 6.55406062 12.61982695 +Pt 0.00275053 -0.01306878 14.97156693 +Pt 2.7845904 -0.04320945 15.14413087 +Pt 5.70533136 0.01178863 15.03557124 +Pt 1.35497777 2.45861274 14.91791729 +Pt 4.09133206 2.48064322 14.79768742 +Pt 7.11828048 2.47460822 15.09314138 +Pt 2.81510889 4.93209559 14.92295611 +Pt 5.64043109 4.82556255 15.20506742 +Pt 8.53178029 4.91866618 14.88304603 +C 6.98951519 3.99697014 17.85563433 +C 6.12747309 4.95201998 18.70383654 +C 6.27788746 3.48952454 16.62308931 +H 7.90953925 4.51073773 17.54656474 +H 7.29616543 3.1282073 18.45403653 +H 5.17847807 4.49260158 18.99084282 +H 5.89877045 5.86046379 18.14252106 +H 6.66567647 5.22644574 19.61440663 +H 5.40016853 2.62146118 17.0672993 +C 4.2333598 1.41285239 18.68997664 +C 4.53252841 1.51482268 17.39501432 +C 4.29489284 0.93605504 16.15245798 +H 4.60241621 2.11931784 19.4232691 +H 3.60279445 0.60406341 19.0510477 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1761, +label = "CCC#[Pt] + OC[Pt] <=> OC=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.32634e-13,'m^2/(molecule*s)'), n=1.66195, Ea=(153.75,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01325, dn = +|- 0.00169578, dEa = +|- 0.01068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *1 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02983669 1.63691352 12.63573964 +Pt 2.84651528 1.63825124 12.60511912 +Pt 5.66833543 1.6471073 12.65547095 +Pt 1.43280069 4.07737605 12.58053611 +Pt 4.26731097 4.07415 12.64812345 +Pt 7.07787369 4.078715 12.61859789 +Pt 2.83552763 6.53309535 12.58632063 +Pt 5.65327189 6.50383917 12.63249829 +Pt 8.50154198 6.54752664 12.58247223 +Pt 0.00583967 -0.0023748 14.93922284 +Pt 2.82420412 -0.01602983 14.90249936 +Pt 5.69652617 0.00436516 14.92286329 +Pt 1.40596235 2.43993831 14.91316411 +Pt 4.1583672 2.39187418 15.0492241 +Pt 7.11995105 2.48637034 15.12559746 +Pt 2.86420835 4.91377494 14.91302308 +Pt 5.72280842 4.91896074 15.10925214 +Pt 8.58326868 4.94258975 14.86727997 +C 7.20416003 4.14372473 17.8298786 +C 6.41212084 5.13168371 18.6992784 +C 6.50446444 3.76178374 16.54734813 +H 7.4181073 3.2232231 18.38878405 +H 8.17620639 4.57361469 17.55471855 +H 6.99555062 5.39119974 19.58496311 +H 5.46837961 4.69335845 19.03244824 +H 6.19202313 6.04540185 18.14454344 +O 4.49064315 1.36187862 17.8050629 +C 4.31898298 2.483841 17.06225807 +H 3.66391545 3.18348784 17.58878083 +H 5.41179744 3.15227974 17.0429063 +H 4.90846656 0.6733476 17.24017133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1762, +label = "CC(O)[Pt] + [Pt]C=N <=> CC(O)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.95867e-14,'m^2/(molecule*s)'), n=1.54372, Ea=(100.995,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01436, dn = +|- 0.0018374, dEa = +|- 0.0115719 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01369708 1.61329567 12.69607903 +Pt 2.84024314 1.62832766 12.58528004 +Pt 5.69103316 1.61924947 12.65219963 +Pt 1.41362029 4.0675391 12.57960659 +Pt 4.26557396 4.07494636 12.57016738 +Pt 7.09987014 4.05498394 12.61178464 +Pt 2.83405965 6.53650808 12.60745241 +Pt 5.65643234 6.56428829 12.61902341 +Pt 8.52704684 6.55108364 12.63661732 +Pt 0.04769416 -0.05174872 15.03505132 +Pt 2.88466713 -0.00335119 14.94171977 +Pt 5.71465666 -0.0209749 15.09926999 +Pt 1.45621056 2.43622094 14.92679534 +Pt 4.26188785 2.43131568 14.89840882 +Pt 7.08577459 2.5384312 15.13890272 +Pt 2.84481314 4.82952101 14.85285397 +Pt 5.70226998 4.91041982 14.86741492 +Pt 8.53126559 4.91323247 14.9276793 +O 8.17966854 2.37992569 17.8372581 +C 6.00990737 3.26449154 17.99285382 +C 7.00171204 2.46878527 17.17584875 +H 4.99396053 3.11786259 17.62753429 +H 6.26606495 4.32716411 17.91562838 +H 6.07772935 2.9663717 19.04390603 +H 6.47289852 1.21640612 17.17675153 +H 8.86129457 1.99555571 17.24657425 +N 7.84723602 -0.34415169 16.95644208 +C 6.53166624 -0.07823979 17.00479001 +H 5.9279445 -0.52842341 17.79881731 +H 8.2198072 -1.08021401 17.54704218 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1763, +label = "CCO[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.51289e-11,'m^2/(molecule*s)'), n=0.566484, Ea=(25.0502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02161, dn = +|- 0.00275509, dEa = +|- 0.0173515 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01258531 1.64612884 12.61916471 +Pt 2.81804981 1.6336358 12.61640166 +Pt 5.66671889 1.65510567 12.6267517 +Pt 1.40896735 4.07566341 12.61592335 +Pt 4.2287484 4.09702884 12.58350328 +Pt 7.06673081 4.07480473 12.62210409 +Pt 2.83709546 6.55398053 12.6161126 +Pt 5.65856333 6.55274186 12.61285049 +Pt 8.46794038 6.55665808 12.59306516 +Pt -0.05217852 -0.00510763 14.98956495 +Pt 2.88188334 -0.02438503 15.05601049 +Pt 5.62602197 -0.00080664 14.91512661 +Pt 1.39880016 2.5021676 15.00109016 +Pt 4.2033549 2.48759228 14.90566622 +Pt 6.98355402 2.51440926 15.00934651 +Pt 2.79774464 4.92582423 14.92978784 +Pt 5.60982405 4.9291531 14.89465087 +Pt 8.48221595 4.94411908 14.90788988 +O 7.28024041 2.22390117 17.12073365 +C 7.27559461 3.31440364 18.06736595 +C 5.86642323 3.79236717 18.3737142 +H 7.74015123 2.9083649 18.97451285 +H 7.90298664 4.13806052 17.6998175 +H 5.4073118 4.2626054 17.49703389 +H 5.23390808 2.95976058 18.6905059 +H 5.89909077 4.5396722 19.17092806 +O 2.60130351 0.07778186 17.98910108 +C 0.95002546 1.08272476 16.42613807 +C 2.10825531 0.39916396 16.94809246 +H -0.07949323 1.64267536 17.03341818 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1764, +label = "O[Pt] + O[Pt] <=> O=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37069e-19,'m^2/(molecule*s)'), n=2.07683, Ea=(-22.9831,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07922, dn = +|- 0.00982197, dEa = +|- 0.0618585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {5,S} {6,S} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 O u0 p2 c0 {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01119813 1.61328927 12.61139952 +Pt 2.83209578 1.63880993 12.55480748 +Pt 5.67716537 1.61450001 12.61477729 +Pt 1.38890095 4.09109811 12.65441381 +Pt 4.27294219 4.09034779 12.65607658 +Pt 7.07772641 4.05990398 12.60654727 +Pt 2.83152825 6.51012528 12.5931516 +Pt 5.66241313 6.51354353 12.5849995 +Pt 8.49420811 6.51563471 12.58413638 +Pt 0.01230569 -0.09968173 14.91199598 +Pt 2.82960334 0.01058581 14.85121173 +Pt 5.64887248 -0.09878466 14.91046204 +Pt 1.43875983 2.37113882 14.92051144 +Pt 4.21903976 2.37071159 14.92031973 +Pt 7.07639146 2.27478076 14.96085108 +Pt 2.83059858 4.83201524 14.94793637 +Pt 5.62380778 4.80243244 14.9854777 +Pt 8.53131763 4.8064102 14.97969295 +O 7.02978303 2.6310405 17.08306843 +H 7.85734306 2.3013494 17.4660716 +O 7.07979813 4.96443081 16.47395738 +H 7.08670538 3.83507085 16.93057991 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1765, +label = "CCO[Pt] + C=[Pt] <=> O=[Pt] + CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37366e-08,'m^2/(molecule*s)'), n=-0.317353, Ea=(203.521,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1062, dn = +|- 0.0130034, dEa = +|- 0.0818948 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {2,S} +12 *3 O u0 p2 c0 {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00767024 1.62808499 12.6423668 +Pt 2.8822167 1.62646602 12.66850306 +Pt 5.67396689 1.62695437 12.57850902 +Pt 1.43941505 4.10119495 12.56105602 +Pt 4.26150326 4.06904385 12.59285528 +Pt 7.10175487 4.08548292 12.56931528 +Pt 2.89164495 6.54969397 12.62558378 +Pt 5.68383681 6.54339822 12.64300609 +Pt 8.48714832 6.55036262 12.61686771 +Pt 0.08646534 -0.06643902 15.16091903 +Pt 2.86971947 -0.06232996 15.13163248 +Pt 5.70439177 -0.08199582 14.86614925 +Pt 1.45548706 2.48415522 14.86729137 +Pt 4.23814534 2.3594245 15.01726103 +Pt 7.16754172 2.39606155 14.86661476 +Pt 2.86136395 4.87683188 14.91646908 +Pt 5.70241988 4.86383979 14.88090364 +Pt 8.55249906 4.88414768 14.90338707 +O 5.76859422 2.91808451 16.32716925 +C 6.74682835 1.26032442 17.82217044 +C 6.88006636 1.19212582 19.27954401 +H 5.99279111 0.67426959 17.31136125 +H 7.54849398 1.66744425 17.22625757 +H 6.00042318 1.62576969 19.77145246 +H 6.88420234 0.13646175 19.59635015 +H 7.7808754 1.68234454 19.64486839 +C 1.51533107 -0.01100769 16.66024082 +H 1.52170736 -0.90506074 17.28872096 +H 1.53284386 0.91015896 17.24595174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1766, +label = "[Pt]=CCC#[Pt] + CCC=[Pt] <=> CCC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92277e-11,'m^2/(molecule*s)'), n=0.668329, Ea=(170.284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02972, dn = +|- 0.00377368, dEa = +|- 0.0237665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {9,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06531894 1.60010268 12.79055079 +Pt 2.8153262 1.65712169 12.58440477 +Pt 5.67015992 1.65261706 12.64201075 +Pt 1.42946527 4.08465982 12.58901243 +Pt 4.25347577 4.10418146 12.59730435 +Pt 7.11132964 4.06111779 12.58854185 +Pt 2.83326664 6.54589267 12.65057987 +Pt 5.62870586 6.57611157 12.62289359 +Pt 8.49677434 6.56315699 12.5760167 +Pt 0.03173357 0.04012083 15.31772829 +Pt 2.85302343 0.05199543 14.88352246 +Pt 5.69485214 0.03181575 14.94140241 +Pt 1.38323942 2.47349362 14.93960811 +Pt 4.24312938 2.39547976 14.9698575 +Pt 7.04089377 2.5528075 15.34084498 +Pt 2.79935311 4.95007193 15.026522 +Pt 5.81746301 4.98927879 14.86234344 +Pt 8.58613463 4.95993812 14.86295107 +C 5.02822582 4.24894492 17.22965211 +C 6.4042336 4.05519402 16.68100898 +C 4.23464917 4.06607162 16.00412799 +H 4.71156822 3.82596172 18.19170439 +H 4.84577196 5.53949737 17.39673741 +H 7.23187839 4.40741818 17.29892437 +C 0.95684974 0.39449008 18.21988395 +C 0.18783138 0.78328605 19.49173764 +C 0.10604486 -0.41316633 17.25891348 +H 1.32106146 1.29221235 17.71000236 +H 1.86503706 -0.16805967 18.47899775 +H -0.14330945 -0.09921501 20.0455841 +H -0.6956054 1.37666753 19.23840182 +H 0.81837563 1.37984255 20.15535437 +H -0.88497539 -0.68192599 17.64195824 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1767, +label = "CN[Pt] + NN[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.08194e-13,'m^2/(molecule*s)'), n=1.51826, Ea=(64.709,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01221, dn = +|- 0.00156413, dEa = +|- 0.00985088 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {13,vdW} +8 N u0 p1 c0 {7,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00730181 1.6215992 12.70268318 +Pt 2.84854593 1.63009856 12.58445706 +Pt 5.69719346 1.63846325 12.63148552 +Pt 1.43395021 4.07273512 12.57891981 +Pt 4.26854003 4.08171274 12.58868348 +Pt 7.10376887 4.06346564 12.60392283 +Pt 2.85945012 6.5367675 12.61425819 +Pt 5.66030094 6.55601062 12.61903183 +Pt 8.50994756 6.53372337 12.56395732 +Pt 0.0858763 -0.06756606 15.04973653 +Pt 2.91372032 -0.01281628 14.91569828 +Pt 5.68790289 -0.03393085 14.89794806 +Pt 1.49642087 2.44563794 14.92748103 +Pt 4.27259829 2.43457158 14.91395436 +Pt 7.13343673 2.44601258 15.08193627 +Pt 2.86548069 4.86143152 14.91463758 +Pt 5.72138785 4.88172872 14.88557007 +Pt 8.56231203 4.91210741 14.89621984 +N 7.0903847 2.70473331 17.08750555 +C 6.85949357 1.69265157 17.99932355 +H 7.08643848 1.95671788 19.03564852 +H 5.8957815 1.19460474 17.86647492 +H 7.65938857 0.77253444 17.70777926 +H 7.79978413 3.36837454 17.38959157 +N 1.16154952 -0.37192354 17.89775018 +N -0.00816826 -0.24478275 17.13826528 +H 1.51566607 -1.32834547 17.87522634 +H 1.87056896 0.25510498 17.52157869 +H -0.57591985 -1.07409681 17.3337582 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1768, +label = "CC(=O)[Pt] + CC=[Pt] <=> O=C=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00596e-18,'m^2/(molecule*s)'), n=2.12556, Ea=(218.305,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02648, dn = +|- 0.00336782, dEa = +|- 0.0212104 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 *3 C u0 p0 c0 {12,D} {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00998382 1.62745587 12.57826956 +Pt 2.80579319 1.60186616 12.60750178 +Pt 5.6556208 1.63610674 12.5799653 +Pt 1.40473678 4.0943058 12.57031795 +Pt 4.25219242 4.11089809 12.6053643 +Pt 7.05324968 4.10177676 12.63267358 +Pt 2.83073693 6.54469122 12.58380888 +Pt 5.68334414 6.52235092 12.7309943 +Pt 8.46857032 6.54952522 12.63103357 +Pt -0.02721953 0.01098837 14.93178159 +Pt 2.82314143 0.07617306 15.19286 +Pt 5.66470304 0.00494555 14.90600583 +Pt 1.37259814 2.49021563 14.88971481 +Pt 4.20864249 2.45180385 14.84345409 +Pt 7.079985 2.43189415 14.90341829 +Pt 2.77945065 4.91922001 14.90853555 +Pt 5.61757922 4.84776127 15.14089546 +Pt 8.48471969 4.91931365 14.91647005 +O 5.10715309 3.73248437 17.84491486 +C 6.44835636 5.938197 17.90513817 +C 5.54129797 4.51331986 17.06859854 +H 5.62536 6.51175473 17.51070369 +H 7.31274822 5.56109556 17.37781867 +H 6.47519497 5.84366762 18.98911968 +C 2.39322511 1.38898662 17.97831207 +C 3.0507682 0.29692157 17.17941217 +H 2.90558384 2.32960093 17.75237892 +H 1.33484623 1.51359193 17.74349097 +H 2.51015176 1.20562689 19.05275674 +H 4.06601381 0.07681517 17.51076771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1769, +label = "CC=C[Pt] + C=[Pt] <=> C#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000592727,'m^2/(molecule*s)'), n=-0.562325, Ea=(92.8356,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03177, dn = +|- 0.0040291, dEa = +|- 0.0253751 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01483556 1.62123204 12.60684099 +Pt 2.83801166 1.6147585 12.60981618 +Pt 5.66987348 1.61320795 12.58524754 +Pt 1.42839465 4.05731785 12.59555475 +Pt 4.27960348 4.08250707 12.63433174 +Pt 7.06467666 4.08526402 12.61976599 +Pt 2.87498173 6.54086457 12.65569065 +Pt 5.67206061 6.51018222 12.6540523 +Pt 8.48356143 6.52992586 12.61091894 +Pt -0.08095862 -0.08133182 15.03248312 +Pt 2.85687397 -0.07062777 15.02570918 +Pt 5.62641702 -0.03913454 14.92380618 +Pt 1.4106083 2.46909526 15.01862599 +Pt 4.2670991 2.41732555 14.91045723 +Pt 7.04930417 2.43071294 14.88984889 +Pt 2.8045037 4.83980155 14.90385042 +Pt 5.6546755 4.82274027 15.19918212 +Pt 8.50661987 4.86511858 14.89705878 +C 3.5583318 4.65120956 18.24517997 +C 5.05527634 4.69698865 18.22095386 +C 5.92279444 4.76702539 17.20274223 +H 3.11626705 5.14850085 17.37552124 +H 3.19317736 3.61652052 18.24753523 +H 3.17297856 5.13253996 19.14791343 +H 5.5311376 4.65532185 19.20311325 +H 6.98562545 4.78662192 17.43320161 +C 1.48581908 0.84061955 16.18922138 +H 1.75309515 0.94520887 17.24453625 +H 0.28551114 0.22948055 16.61822471 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1770, +label = "C=C(C)[Pt] + O=C[Pt] <=> O=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79663e-11,'m^2/(molecule*s)'), n=0.646164, Ea=(67.5657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02793, dn = +|- 0.00354927, dEa = +|- 0.0223532 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *3 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 *4 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02748392 1.60322691 12.66028936 +Pt 2.81898952 1.61213692 12.57598057 +Pt 5.67347492 1.6227312 12.6326786 +Pt 1.40318609 4.06765466 12.58255778 +Pt 4.23845309 4.06727921 12.59207534 +Pt 7.06970601 4.04206772 12.62358801 +Pt 2.84584891 6.52654213 12.62998821 +Pt 5.6383983 6.52574013 12.62304239 +Pt 8.48263814 6.51701671 12.57104037 +Pt 0.00096125 -0.09648852 15.10768208 +Pt 2.83215255 -0.04446492 14.91129867 +Pt 5.6196978 -0.0607398 14.89451106 +Pt 1.40139916 2.41514425 14.8919297 +Pt 4.19946335 2.40870656 14.89706708 +Pt 7.02049521 2.41477022 15.13572057 +Pt 2.79697118 4.84077292 14.91652323 +Pt 5.6506116 4.84633919 14.91737618 +Pt 8.47142172 4.86775019 14.91304755 +C 5.77034121 1.75992407 17.93117378 +C 7.69378457 3.36164725 17.84462374 +C 7.00588844 2.32960414 17.25828328 +H 5.92099927 1.71379071 19.01517462 +H 5.54344264 0.75140194 17.57470297 +H 4.8951847 2.3820423 17.72161924 +H 7.32008465 3.82579766 18.75638358 +H 8.63623753 3.73006265 17.45803755 +O 0.32743879 -0.57372839 18.02233255 +C -0.01628381 0.03878431 17.07343124 +H -0.61626203 1.22988389 17.19949584 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1771, +label = "CC(O)[Pt] + CC#[Pt] <=> CC(O)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.32637e-14,'m^2/(molecule*s)'), n=1.55013, Ea=(143.286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01515, dn = +|- 0.00193733, dEa = +|- 0.0122012 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02604277 1.63949141 12.64884462 +Pt 2.80105782 1.64231166 12.60022259 +Pt 5.65781095 1.64706014 12.62530654 +Pt 1.40824253 4.0509835 12.64984398 +Pt 4.22779806 4.08943522 12.59932292 +Pt 7.06053679 4.07323373 12.62621011 +Pt 2.85047154 6.54586515 12.6492484 +Pt 5.63461043 6.54434311 12.59908111 +Pt 8.4990273 6.52813334 12.55646279 +Pt -0.04908423 0.01135991 15.1001377 +Pt 2.84653301 -0.03053984 14.86141065 +Pt 5.61022824 -0.00849184 14.90284137 +Pt 1.35598176 2.45211881 15.11041214 +Pt 4.15805437 2.46444395 14.91403441 +Pt 6.90597774 2.5169044 15.08116146 +Pt 2.77745642 4.91114738 14.95220861 +Pt 5.59278056 4.93733486 14.91527459 +Pt 8.46063042 4.92097339 14.91995651 +O 7.40144311 3.62709121 17.76677965 +C 6.20150984 1.61029119 17.99692088 +C 7.10571794 2.45732804 17.13244354 +H 5.18915581 2.02532435 17.96833799 +H 6.55825552 1.63590333 19.03200438 +H 6.1659304 0.5813254 17.63869968 +H 8.17170868 1.79308041 17.02010949 +H 7.86417853 4.22450544 17.13189747 +C 9.93298173 0.76991906 17.81862863 +C 9.28043803 1.14138766 16.51499448 +H 10.15093674 1.6694666 18.40468158 +H 9.27748621 0.11274083 18.39977501 +H 10.87257153 0.24017107 17.63287153 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1772, +label = "C[Pt] + O=C[Pt] <=> C=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06709e-19,'m^2/(molecule*s)'), n=2.3657, Ea=(188.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00874, dn = +|- 0.00112119, dEa = +|- 0.00706124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01206953 1.64341841 12.64395456 +Pt 2.83926049 1.6336308 12.58329102 +Pt 5.68404876 1.64128645 12.63079366 +Pt 1.42292666 4.08850486 12.59204975 +Pt 4.25659812 4.08826979 12.59616056 +Pt 7.08426259 4.05649764 12.65053879 +Pt 2.8433618 6.54225399 12.59941912 +Pt 5.66936839 6.53948411 12.59461209 +Pt 8.49953368 6.53573981 12.58203 +Pt 0.02740527 -0.01828447 14.95764518 +Pt 2.8507294 0.00169337 14.92417449 +Pt 5.66467843 -0.01473639 14.91138198 +Pt 1.46272657 2.45489397 14.90978978 +Pt 4.24923766 2.45030084 14.91241942 +Pt 7.12273041 2.44781842 15.13778589 +Pt 2.85074888 4.90755333 14.91979785 +Pt 5.67127982 4.92763672 14.92675695 +Pt 8.52497144 4.92800156 14.91711923 +C 7.07175864 2.44669974 17.05562539 +H 7.71232526 3.12229711 17.6235767 +H 6.2110333 2.04057008 17.58807636 +H 7.92193248 1.15201907 17.47762435 +O -0.456251 -0.74019352 18.3164166 +C 0.06006478 0.20154967 17.77509216 +H 1.1430575 0.36430275 17.63605117 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1773, +label = "[Pt]CCC=[Pt] + O[Pt] <=> [Pt]CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89828e-13,'m^2/(molecule*s)'), n=1.57398, Ea=(47.2032,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01625, dn = +|- 0.00207659, dEa = +|- 0.0130783 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01499854 1.61239107 12.64493857 +Pt 2.8369676 1.62248865 12.58314184 +Pt 5.68930916 1.60968612 12.64262605 +Pt 1.4255861 4.07370601 12.59446811 +Pt 4.2477114 4.07204879 12.59413631 +Pt 7.08495747 4.06644719 12.58131376 +Pt 2.83670759 6.52316186 12.64183914 +Pt 5.648378 6.55410348 12.61689597 +Pt 8.51778637 6.55304082 12.61792704 +Pt -0.00385064 0.00616517 15.10504609 +Pt 2.84527186 -0.01723414 14.9386796 +Pt 5.70025652 -0.00333254 15.10700747 +Pt 1.42350033 2.38844745 14.89970301 +Pt 4.27129938 2.38079452 14.89563139 +Pt 7.0919416 2.54486905 15.06885099 +Pt 2.85317034 4.75397318 14.90639208 +Pt 5.69407308 4.91677109 14.8757645 +Pt 8.49799099 4.91642669 14.88428909 +C 7.08451115 1.12416886 17.66158254 +C 7.07874695 2.57249613 17.15827839 +C 7.10042255 0.08325109 16.57966528 +H 7.96226239 0.94121031 18.29812995 +H 6.19862521 0.93568785 18.28520368 +H 7.96819839 3.12158392 17.46721996 +H 6.18632283 3.12126257 17.45874622 +H 7.11575486 -1.22045582 17.0080372 +O 2.93247421 4.91531358 17.08846959 +H 2.08359004 4.59197394 17.43571928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1774, +label = "N=[Pt] + N=[Pt] <=> N#[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.70021e-07,'m^2/(molecule*s)'), n=0.530041, Ea=(219.945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00595, dn = +|- 0.000764155, dEa = +|- 0.00481263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 *3 N u0 p1 c0 {5,S} {6,D} +5 *4 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01109965 1.64114698 12.78520986 +Pt 2.87605506 1.63338107 12.61088129 +Pt 5.74271308 1.66633188 12.63072924 +Pt 1.43647808 4.11243014 12.60517971 +Pt 4.26323174 4.06958929 12.54347044 +Pt 7.14445765 4.08697862 12.61232488 +Pt 2.90599184 6.5726121 12.62113908 +Pt 5.69300365 6.61368333 12.56770728 +Pt 8.57097679 6.56809723 12.65537266 +Pt 0.19611568 0.07648194 15.32664718 +Pt 3.05805141 0.0661454 15.05307301 +Pt 5.92527979 0.14942359 14.95805719 +Pt 1.56978394 2.51680277 14.93626518 +Pt 4.35652134 2.47705804 14.91281162 +Pt 7.21234409 2.63224084 15.29818355 +Pt 2.91020704 4.96206623 14.90146886 +Pt 5.59534525 4.94137053 14.6918928 +Pt 8.69484572 4.99290952 15.01189874 +N 7.60004587 4.2861377 16.58068911 +H 8.17195997 3.96227995 17.36849951 +N 6.0552587 6.28979507 16.11024114 +H 6.67362958 5.41700406 16.71865317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1775, +label = "CC=C[Pt] + O=C=C[Pt] <=> CC=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000158575,'m^2/(molecule*s)'), n=-0.177635, Ea=(143.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00906, dn = +|- 0.00116141, dEa = +|- 0.00731452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *2 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {11,S} +14 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01510472 1.65625272 12.57429085 +Pt 2.83740572 1.66631413 12.65053418 +Pt 5.63270851 1.64993292 12.64417726 +Pt 1.40206389 4.11456083 12.57642237 +Pt 4.23538378 4.06176953 12.658334 +Pt 7.05561254 4.10828298 12.5794632 +Pt 2.81117524 6.57658471 12.5957938 +Pt 5.66935483 6.57683512 12.61763983 +Pt 8.48203435 6.57139475 12.6137476 +Pt -0.03888682 0.06479506 14.92977072 +Pt 2.76930099 0.0615505 15.00978081 +Pt 5.67784848 0.00992212 15.03494684 +Pt 1.31721715 2.527752 14.88547854 +Pt 4.15065661 2.59931167 15.20575496 +Pt 7.04454437 2.51440774 14.88791605 +Pt 2.78462478 5.00232514 14.88570616 +Pt 5.63169149 4.99170241 14.91546259 +Pt 8.43736095 4.94143744 14.8956878 +C 2.38872101 3.6644868 18.32108747 +C 3.84843153 3.39135651 18.23262859 +C 4.55869035 2.76681511 17.26141456 +H 1.83629023 3.28058009 17.46046398 +H 1.97979499 3.22382236 19.2379498 +H 2.20287174 4.74177988 18.38446601 +H 4.43802193 3.70469279 19.09563711 +H 5.61509091 2.59035948 17.43529982 +O 5.25429555 -0.38180114 17.88674473 +C 3.73711496 1.08396232 16.66102824 +C 4.88160154 0.17297472 16.88142201 +H 2.95174531 1.07568917 17.4143007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1776, +label = "OC=[Pt] + C$[Pt] <=> OC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.12696e-13,'m^2/(molecule*s)'), n=1.66069, Ea=(171.643,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03111, dn = +|- 0.00394678, dEa = +|- 0.0248567 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00924994 1.62682163 12.61532973 +Pt 2.85745429 1.61534697 12.60833729 +Pt 5.70900096 1.63904464 12.65104901 +Pt 1.41882327 4.08032771 12.59692994 +Pt 4.25684398 4.07837964 12.59555584 +Pt 7.09556629 4.03785047 12.65616769 +Pt 2.83414683 6.53336962 12.59443035 +Pt 5.69034206 6.519719 12.6080848 +Pt 8.47510528 6.54419097 12.62652563 +Pt -0.0154553 -0.09010713 14.92704248 +Pt 2.8223226 0.0004155 15.18069804 +Pt 5.63838496 -0.02677621 14.93139707 +Pt 1.47934469 2.50559186 14.93354667 +Pt 4.29574519 2.45175269 14.92516669 +Pt 7.07167061 2.45461305 15.246479 +Pt 2.84044703 4.89393772 14.91506445 +Pt 5.68591675 4.8537475 14.92784038 +Pt 8.50345254 4.92990435 14.93922049 +O 6.76110762 2.12406111 18.076598 +C 7.56921495 2.02976131 17.04809015 +H 8.92660714 1.35518193 17.02509399 +H 7.19409951 1.81232124 18.89367379 +C 9.75265966 0.90581374 16.09428405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1777, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.89869e-08,'m^2/(molecule*s)'), n=0.597098, Ea=(162.675,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02019, dn = +|- 0.00257497, dEa = +|- 0.0162171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01420965 1.65453366 12.61588308 +Pt 2.85588877 1.68742101 12.55666286 +Pt 5.67922017 1.65426989 12.64957421 +Pt 1.41290013 4.11434766 12.62297834 +Pt 4.29513313 4.09207655 12.70709701 +Pt 7.07753467 4.08851859 12.65519139 +Pt 2.81510406 6.54673638 12.62417413 +Pt 5.66282526 6.53631673 12.60896132 +Pt 8.51295134 6.53310688 12.58917267 +Pt 0.00740759 -0.02243498 14.89718055 +Pt 2.7555476 0.05876656 14.77365582 +Pt 5.73440001 -0.03764354 14.99581358 +Pt 1.4325432 2.48336223 14.88364345 +Pt 4.27387788 2.53448705 15.06439775 +Pt 7.12279457 2.38476971 15.1228093 +Pt 2.8672841 4.90004978 14.96338975 +Pt 5.73979434 4.93325113 15.2051323 +Pt 8.52688037 4.8418411 15.04082703 +C 7.14807348 3.96652415 17.69500985 +C 7.24311015 2.5055774 17.21023621 +C 7.23459532 4.97439021 16.57599478 +H 6.19682353 4.13315978 18.21706007 +H 7.94931284 4.17278156 18.42107534 +H 8.20236472 2.05697029 17.47073633 +H 6.43003764 1.89605455 17.60774919 +N 3.84718044 0.05470267 17.36782674 +N 4.13738637 0.553405 16.18682647 +H 4.65960372 0.02321823 17.99485424 +H 3.36805373 -1.04261479 17.17830421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1778, +label = "CC(O)[Pt] + O[Pt] <=> O=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27503e-17,'m^2/(molecule*s)'), n=1.371, Ea=(152.089,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03653, dn = +|- 0.00462301, dEa = +|- 0.0291156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01895457 1.6232872 12.62564623 +Pt 2.82367805 1.62884245 12.58500374 +Pt 5.66735927 1.62263004 12.62480984 +Pt 1.4004774 4.07364776 12.58133323 +Pt 4.24787234 4.07405726 12.58126972 +Pt 7.06987285 4.06186124 12.6059154 +Pt 2.82460924 6.52710452 12.59584006 +Pt 5.63453728 6.55395498 12.63508085 +Pt 8.50865741 6.55562194 12.6349519 +Pt 0.0384972 -0.0998097 14.97827075 +Pt 2.81760729 -0.0244593 14.93222478 +Pt 5.59691805 -0.10008263 14.98016854 +Pt 1.4043406 2.40950652 14.9082891 +Pt 4.22933911 2.40938965 14.90489959 +Pt 7.06284385 2.57318825 15.00107127 +Pt 2.81736438 4.79901095 14.88298543 +Pt 5.64178991 4.88630814 14.92603028 +Pt 8.48513734 4.88849372 14.9207248 +O 8.36209649 2.19067349 18.08335878 +C 5.89547026 2.21823538 18.31263334 +C 7.14496371 2.56107961 17.50756184 +H 5.00972691 2.59756485 17.79951601 +H 5.97806789 2.70660493 19.28868265 +H 5.77824869 1.14293451 18.4566652 +H 7.2067371 3.62789932 17.31523601 +H 8.3465386 1.23681024 18.2649253 +O 7.06895535 0.11802329 16.42537623 +H 7.03242195 1.51863963 16.58294469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1779, +label = "CC(C)[Pt] + C$[Pt] <=> CC(C)=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.22433e-13,'m^2/(molecule*s)'), n=1.45167, Ea=(137.352,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0147, dn = +|- 0.00187987, dEa = +|- 0.0118394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,Q} +13 *2 X u0 p0 c0 {12,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04064781 1.65726717 12.63828181 +Pt 2.78768328 1.66024589 12.60495575 +Pt 5.64913615 1.67411275 12.64535901 +Pt 1.3860481 4.0888662 12.6185266 +Pt 4.21050226 4.10700853 12.58870811 +Pt 7.03745669 4.07772493 12.64489795 +Pt 2.81428967 6.56220362 12.61866299 +Pt 5.61818914 6.5619184 12.60485383 +Pt 8.46150247 6.55692268 12.56008285 +Pt -0.08309114 -0.04168687 15.04291133 +Pt 2.78605404 0.02451604 14.90763575 +Pt 5.54978297 0.01379812 14.89558331 +Pt 1.40802695 2.54345063 15.04209658 +Pt 4.15410847 2.49780874 14.90866749 +Pt 6.89705027 2.55285413 15.21107039 +Pt 2.75543844 4.94658508 14.93658502 +Pt 5.57662321 4.95887518 14.90901537 +Pt 8.42425577 4.99227202 14.8963267 +C 7.52319301 3.6770773 18.01869809 +C 6.24229227 1.44298088 18.0205636 +C 7.15898651 2.40109399 17.30004576 +H 6.66417005 4.35474625 17.97734678 +H 8.3661589 4.18953902 17.54936022 +H 7.75616108 3.47432911 19.07071631 +H 6.22434062 0.45703198 17.55135948 +H 6.53752561 1.34436763 19.0715348 +H 5.22376986 1.84272414 17.98202125 +H 8.28759015 1.75308812 17.31303716 +C 8.49763853 1.63171575 16.02809105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1780, +label = "CO[Pt] + OC[Pt] <=> OC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74662e-17,'m^2/(molecule*s)'), n=1.578, Ea=(41.01,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01714, dn = +|- 0.00219001, dEa = +|- 0.0137926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00231198 1.62650444 12.64304844 +Pt 2.83836013 1.64142881 12.5805893 +Pt 5.6768847 1.64803313 12.61181184 +Pt 1.42048756 4.09784307 12.58169433 +Pt 4.2522416 4.09851293 12.59128797 +Pt 7.08359596 4.07192581 12.62252749 +Pt 2.84975893 6.55429702 12.61889307 +Pt 5.64425408 6.56580256 12.63142335 +Pt 8.49142768 6.54270725 12.57215456 +Pt 0.05687884 -0.01186618 15.11223508 +Pt 2.87923311 0.02533493 14.92187005 +Pt 5.66591176 0.00455086 14.89055453 +Pt 1.45780116 2.48423477 14.89520298 +Pt 4.24382979 2.47707333 14.90875115 +Pt 7.07532332 2.52499796 14.97905134 +Pt 2.83987788 4.91242702 14.91975707 +Pt 5.67830944 4.93850522 14.90965367 +Pt 8.52878149 4.94983413 14.91627062 +O 7.34118569 2.30126414 17.09808412 +C 6.29747613 2.57145425 18.04792482 +H 6.6997027 2.39093048 19.0495464 +H 6.0151547 3.62309029 17.95910217 +H 5.41840967 1.94182196 17.87517202 +O 1.14790734 0.01824051 17.87870709 +C -0.01261715 -0.01795125 17.16130603 +H -0.63963295 -0.79951502 17.60006771 +H -0.65106672 1.17872624 17.15648315 +H 1.74384795 0.68347233 17.48635369 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1781, +label = "[Pt]CCC=[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6082e-11,'m^2/(molecule*s)'), n=0.58918, Ea=(237.455,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01788, dn = +|- 0.00228316, dEa = +|- 0.0143793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *2 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *3 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03704247 1.61661183 12.6350637 +Pt 2.81497128 1.63080962 12.58550383 +Pt 5.66424301 1.64899702 12.61868868 +Pt 1.41114817 4.09274185 12.63690102 +Pt 4.20336878 4.09111529 12.63537331 +Pt 7.05310218 4.06207283 12.61518618 +Pt 2.80261072 6.51487746 12.61765655 +Pt 5.60877411 6.54102582 12.63680908 +Pt 8.45110804 6.53305577 12.56686531 +Pt -0.08697915 0.01768486 15.01706433 +Pt 2.77472737 -0.01998647 14.92329971 +Pt 5.55544619 -0.02473316 14.84766221 +Pt 1.3701444 2.40461755 14.89229222 +Pt 4.22083488 2.39671274 14.91559649 +Pt 7.05670115 2.49248875 15.15907371 +Pt 2.77764454 4.81683935 15.1049254 +Pt 5.65330933 4.87881864 14.92685921 +Pt 8.4421748 4.90275094 14.91149115 +C 8.04121738 1.21099097 17.76965167 +C 7.20166489 2.40779653 17.25586636 +C 7.65995008 0.03516101 16.89993848 +H 9.11019667 1.4229926 17.71255124 +H 7.78212026 1.01735897 18.82297827 +H 7.61906965 3.36064709 17.58661089 +H 6.16700888 2.32039307 17.59684657 +H 6.56619737 -0.1017257 16.94809732 +C 2.34872217 4.47129381 18.12932089 +C 3.11874583 4.93412712 16.95029261 +H 2.90635146 4.59398035 19.06338624 +H 1.41491886 5.04993661 18.20351904 +H 2.07420791 3.42112743 17.99542277 +H 3.69952429 6.13155802 17.21243216 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1782, +label = "C=CC=[Pt] + C=C=C=[Pt] <=> C=CC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.77877e-11,'m^2/(molecule*s)'), n=0.666951, Ea=(206.663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03841, dn = +|- 0.00485631, dEa = +|- 0.0305849 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02500843 1.65153178 12.65039121 +Pt 2.81625849 1.63550699 12.56674613 +Pt 5.67970959 1.65210568 12.60069743 +Pt 1.40993535 4.10739785 12.62600103 +Pt 4.26025573 4.09903945 12.59925077 +Pt 7.09473924 4.1041448 12.63902099 +Pt 2.84183045 6.54837323 12.5995952 +Pt 5.65668656 6.51884823 12.64563841 +Pt 8.50384475 6.54288401 12.61325311 +Pt 0.01674126 0.02553775 14.95557219 +Pt 2.82842383 0.03798412 14.91302327 +Pt 5.7081684 0.06569623 14.91023649 +Pt 1.43790184 2.45503496 14.92828095 +Pt 4.20445793 2.43577976 14.88346481 +Pt 7.09142991 2.49167062 15.0786776 +Pt 2.88996117 4.92535718 14.92080485 +Pt 5.66546848 4.91385552 15.06349975 +Pt 8.62095201 4.98973615 15.00461252 +C 5.46114907 3.20055853 17.69854051 +C 5.93564728 2.33036095 18.61003557 +C 6.23940998 3.64814745 16.53989457 +H 4.47732698 3.646833 17.82925398 +H 5.33794572 2.03853919 19.46488806 +H 6.91383496 1.87444737 18.500778 +H 7.25802131 4.20297204 16.99284081 +C 8.73700967 5.93081006 19.36637223 +C 8.59568735 5.50442737 18.11908213 +C 8.39703704 5.07508395 16.93393683 +H 8.21659176 6.81755212 19.71770198 +H 9.38325512 5.42242358 20.07514654 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1783, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.32135e-14,'m^2/(molecule*s)'), n=1.76683, Ea=(127.856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02673, dn = +|- 0.00339826, dEa = +|- 0.0214021 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00571166 1.65845721 12.60446039 +Pt 2.8220502 1.65906614 12.60321449 +Pt 5.65463979 1.63947338 12.59581163 +Pt 1.40938354 4.06892716 12.61043508 +Pt 4.2650329 4.11132388 12.64341943 +Pt 7.04761698 4.1096282 12.64026756 +Pt 2.83057874 6.54799972 12.61743312 +Pt 5.654223 6.54137398 12.60612216 +Pt 8.47604185 6.54740832 12.6179115 +Pt -0.10061046 -0.00674515 14.92975605 +Pt 2.8985974 -0.00699686 14.92762194 +Pt 5.64713039 -0.00134614 14.91863945 +Pt 1.3954591 2.4588228 15.08771421 +Pt 4.25227949 2.47809398 14.92270826 +Pt 7.03569998 2.48305041 14.92250949 +Pt 2.78209442 4.87508513 14.93193656 +Pt 5.63191509 4.9179131 15.16600002 +Pt 8.50442525 4.87979406 14.94039459 +O 6.64615889 5.08278328 17.92831179 +C 5.6266744 5.45120094 17.12123286 +H 4.68224038 5.3512261 17.66567073 +H 5.65222304 6.87874512 16.90536636 +H 7.48060655 5.06154962 17.41561967 +N 5.64504172 7.88361852 16.1564355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1784, +label = "[Pt]=CCC=[Pt] + vacantX <=> [Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.34807e-08,'m^2/(molecule*s)'), n=0.562826, Ea=(43.5662,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03346, dn = +|- 0.00423985, dEa = +|- 0.0267025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {9,D} +4 *1 C u0 p0 c0 {2,S} {8,S} {10,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} +9 X u0 p0 c0 {3,D} +10 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 *3 X u0 p0 c0 {3,T} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02402445 1.65353953 12.66311514 +Pt 2.90128667 1.65705967 12.65399231 +Pt 5.69801118 1.63549562 12.62531256 +Pt 1.45679372 4.08516598 12.58940895 +Pt 4.29186377 4.0690539 12.61226274 +Pt 7.12261463 4.07286856 12.60022015 +Pt 2.88250407 6.53621837 12.6013598 +Pt 5.66056013 6.60119269 12.64106383 +Pt 8.52482295 6.54009901 12.59717433 +Pt 0.15958183 -0.05152967 15.14199757 +Pt 2.93195592 -0.02569949 14.94568014 +Pt 5.71387669 -0.12085527 14.9117393 +Pt 1.5316869 2.44867449 14.93482563 +Pt 4.34174268 2.39011022 15.1684194 +Pt 7.14410289 2.52449259 15.07233958 +Pt 2.91955009 4.82387123 14.90818 +Pt 5.76079867 4.94714875 14.85580405 +Pt 8.58232977 4.8810931 14.9209389 +C 6.32909819 1.35777981 17.37667292 +C 5.72254719 2.56855241 16.65481887 +C 7.0058093 0.73990997 16.15654781 +H 7.05159039 1.70033455 18.12798146 +H 5.60538821 0.69304011 17.86462487 +H 5.63736717 3.47704193 17.25270032 +H 8.2079214 0.04590914 16.72796238 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1785, +label = "C=C=C[Pt] + ON=[Pt] <=> C=C=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.71687e-16,'m^2/(molecule*s)'), n=2.41489, Ea=(145.755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02079, dn = +|- 0.00265052, dEa = +|- 0.0166929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03333335 1.63105207 12.58274301 +Pt 2.84644514 1.63384707 12.604638 +Pt 5.63619141 1.65733263 12.6265813 +Pt 1.3755671 4.09153854 12.60368271 +Pt 4.24628686 4.08005045 12.60380116 +Pt 7.06334017 4.09672704 12.66182803 +Pt 2.81100381 6.55474369 12.55737947 +Pt 5.64343358 6.48651557 12.6577998 +Pt 8.47686681 6.52026855 12.61510709 +Pt -0.03337447 0.00580194 14.92155593 +Pt 2.77799534 0.001342 14.91725198 +Pt 5.6445338 0.02725031 14.89050426 +Pt 1.36351277 2.41657489 14.87258105 +Pt 4.07307752 2.41058301 15.04703264 +Pt 7.12966579 2.39122775 14.96170132 +Pt 2.79220056 4.96186912 14.81996846 +Pt 5.58047554 4.97142924 15.1374085 +Pt 8.52341811 4.97295877 15.03678385 +C 3.92162131 2.96804928 17.16398758 +C 5.08807669 3.558415 16.63291624 +C 6.43007659 3.3658191 16.52434558 +H 4.05186856 2.10298887 17.81064706 +H 3.02817214 3.5565054 17.33288187 +H 7.50149146 4.00522682 17.13786786 +O 8.3278679 5.93461598 17.73011969 +N 8.48583524 4.74312239 17.00771664 +H 7.91129254 5.66680014 18.57175075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1786, +label = "O=CC#[Pt] + O=[Pt] <=> O[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64521e-13,'m^2/(molecule*s)'), n=1.73535, Ea=(108.051,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04157, dn = +|- 0.00524759, dEa = +|- 0.0330492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00575914 1.64791212 12.59919955 +Pt 2.85503103 1.65298819 12.6188807 +Pt 5.66928038 1.65553798 12.59796912 +Pt 1.42600905 4.09989005 12.57687452 +Pt 4.26450662 4.10577293 12.61572989 +Pt 7.08487074 4.09883583 12.63213044 +Pt 2.83948581 6.56036689 12.59459684 +Pt 5.66246346 6.53753142 12.64094051 +Pt 8.51929693 6.57049602 12.63828389 +Pt 0.08291783 -0.00942548 14.9347562 +Pt 2.81800403 0.01858057 14.9564459 +Pt 5.5734505 -0.03031012 14.94114379 +Pt 1.44234875 2.48850225 14.90478552 +Pt 4.18463076 2.45277992 15.00066564 +Pt 7.14624369 2.55790682 14.9412564 +Pt 2.81603266 4.93193798 14.89621989 +Pt 5.66017755 5.01094489 15.10241461 +Pt 8.53767079 4.94171502 14.9186786 +O 5.60638824 3.15750897 18.58864286 +C 5.80386644 2.7748322 17.47559166 +C 5.64158393 3.28149065 16.10997733 +H 6.40207076 1.54401355 17.14266364 +O 6.94110545 0.83184661 16.32566282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1787, +label = "CO[Pt] + O[Pt] <=> O=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.58915e-15,'m^2/(molecule*s)'), n=0.761159, Ea=(168.659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.13318, dn = +|- 0.0161081, dEa = +|- 0.101448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {5,S} {9,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01742994 1.66399665 12.6457842 +Pt 2.85262707 1.66985759 12.61520501 +Pt 5.70824816 1.6820182 12.62249754 +Pt 1.43242144 4.10766644 12.58790568 +Pt 4.27371161 4.11183442 12.57931347 +Pt 7.10894744 4.09431241 12.62364261 +Pt 2.86124779 6.58028998 12.6055244 +Pt 5.66348887 6.57901864 12.62389443 +Pt 8.51469642 6.54976795 12.59759322 +Pt 0.06121691 0.02590775 14.99855607 +Pt 2.90972192 0.05622334 14.90898523 +Pt 5.69255829 0.07431012 14.90612542 +Pt 1.58839685 2.44927629 14.9483431 +Pt 4.30975463 2.51197228 14.94154834 +Pt 7.01412012 2.44768278 15.13114426 +Pt 2.89631636 4.95081262 14.8719607 +Pt 5.71463921 4.94418881 14.89900849 +Pt 8.55985436 5.09258505 14.95055427 +O 8.62712762 3.36854358 16.06086937 +C 7.31495064 2.03405915 18.32840739 +H 8.26127823 1.66060063 18.68969709 +H 7.22337504 3.06974893 18.06751182 +H 6.41407917 1.45795652 18.51825203 +O 0.03289873 0.10397009 17.04010282 +H -0.59686233 -0.58947272 17.30396837 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1788, +label = "NC#[Pt] + N=[Pt] <=> N[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.63245e-05,'m^2/(molecule*s)'), n=-0.523314, Ea=(117.436,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02047, dn = +|- 0.00261027, dEa = +|- 0.0164394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00195481 1.64795285 12.60860235 +Pt 2.8674337 1.59209928 12.74654525 +Pt 5.65643038 1.64435246 12.62718642 +Pt 1.38081204 4.08395658 12.66477214 +Pt 4.19976308 4.04097148 12.56864763 +Pt 7.0902295 4.07969874 12.59066331 +Pt 2.83904837 6.53302001 12.58066849 +Pt 5.68070116 6.57139135 12.58712066 +Pt 8.49405945 6.53730073 12.6255283 +Pt 0.02289057 0.01518901 14.90605295 +Pt 2.86948674 -0.03263869 15.18138619 +Pt 5.73569853 0.00623496 14.90075365 +Pt 1.46595166 2.43448842 14.97111416 +Pt 4.27193685 2.42725515 15.22612803 +Pt 7.13840815 2.43565499 15.00668122 +Pt 2.83537071 4.9131093 14.92285299 +Pt 5.58703301 4.91334224 14.76960967 +Pt 8.59057838 4.91009024 15.03146082 +N 6.07099029 3.96194301 17.36271603 +C 5.72220789 3.47269175 16.19988043 +H 5.87904407 3.48390218 18.23615038 +H 6.81204763 4.92842969 17.20988666 +N 7.65562545 5.87379298 16.6000056 +H 8.36661224 6.30405474 17.2000599 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1789, +label = "[Pt]N=C + C[Pt] <=> C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77521e-16,'m^2/(molecule*s)'), n=2.66725, Ea=(114.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01702, dn = +|- 0.00217431, dEa = +|- 0.0136937 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04247544 1.65331199 12.61772932 +Pt 2.80848966 1.642976 12.5704463 +Pt 5.654746 1.66366663 12.63441263 +Pt 1.37768843 4.10498496 12.61060144 +Pt 4.2195812 4.09932405 12.58126071 +Pt 7.06981395 4.0921176 12.67222227 +Pt 2.79676339 6.55391271 12.58961767 +Pt 5.63355997 6.55332653 12.58152665 +Pt 8.45706154 6.52103808 12.6380268 +Pt -0.06714083 0.01227623 14.91234723 +Pt 2.73310986 0.06622479 14.92455952 +Pt 5.57538054 0.02430154 14.91419238 +Pt 1.36015793 2.48237498 14.88736213 +Pt 4.13449292 2.49042724 14.91845362 +Pt 6.9507807 2.43171914 15.04903529 +Pt 2.77240846 4.93736899 14.91070449 +Pt 5.56478434 4.95385561 14.89867284 +Pt 8.41920928 5.0019254 15.08585585 +N 7.08764254 2.67944358 17.06157641 +C 6.53410789 2.09949644 18.04958854 +H 6.69965051 2.46958014 19.06085029 +H 5.89291763 1.23041866 17.90574614 +C 8.44462317 4.94647656 17.0817855 +H 9.41970599 4.81049411 17.55575194 +H 7.81961628 5.68931416 17.58462225 +H 7.74515218 3.70936329 17.21809999 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1790, +label = "NN=[Pt] + O[Pt] <=> N#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.95193e-11,'m^2/(molecule*s)'), n=0.488287, Ea=(173.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00875, dn = +|- 0.00112234, dEa = +|- 0.0070685 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02978879 1.6517475 12.59500822 +Pt 2.8089159 1.64631323 12.57132548 +Pt 5.64506188 1.65024459 12.59749938 +Pt 1.36632886 4.12673543 12.62001332 +Pt 4.23227806 4.11403421 12.60239283 +Pt 7.06889895 4.10710045 12.63272277 +Pt 2.81111992 6.54981905 12.56927879 +Pt 5.66544822 6.55477055 12.65604217 +Pt 8.45655348 6.53152499 12.66573216 +Pt -0.07944407 0.0115967 14.90436227 +Pt 2.73038796 0.0831798 14.98902095 +Pt 5.62773766 0.00101695 14.89077596 +Pt 1.35329011 2.52282232 14.87296433 +Pt 4.15947298 2.49314913 14.88939245 +Pt 7.02527554 2.39056143 14.98759271 +Pt 2.75103686 4.93937395 14.92504068 +Pt 5.5413978 4.9427498 15.01384933 +Pt 8.47351909 4.99944851 15.31462388 +N 7.81128623 5.8457288 18.02823935 +N 6.92644024 4.0142554 16.02576806 +H 6.97034955 5.26901499 17.95489426 +H 8.22103118 5.59070545 18.93577397 +O 2.98142559 0.68734001 16.85621994 +H 3.33735206 -0.1399478 17.39656933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1791, +label = "CC(C)=[Pt] + NC=[Pt] <=> NC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24261e-13,'m^2/(molecule*s)'), n=1.71124, Ea=(140.175,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03424, dn = +|- 0.00433762, dEa = +|- 0.0273182 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {11,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01891744 1.65019428 12.62628509 +Pt 2.8319635 1.62801962 12.56660249 +Pt 5.68490373 1.63463636 12.62722759 +Pt 1.41380178 4.07935704 12.5853225 +Pt 4.27006971 4.08980742 12.63650292 +Pt 7.05098398 4.06768608 12.71365769 +Pt 2.83262647 6.52741341 12.58140109 +Pt 5.67104066 6.5011511 12.61340885 +Pt 8.49431441 6.51963262 12.57635622 +Pt 0.02913886 -0.03318192 14.86679501 +Pt 2.86395802 0.00710427 14.88513052 +Pt 5.66453702 -0.03783478 14.90046068 +Pt 1.46476105 2.4383271 14.91852449 +Pt 4.25020354 2.42141946 14.89113267 +Pt 7.13473127 2.38058854 15.1677744 +Pt 2.8284695 4.88348453 14.91785308 +Pt 5.69013036 4.91000492 15.18111612 +Pt 8.52835278 4.88870124 14.92549424 +C 6.29377174 6.05168715 17.92174915 +C 5.26470802 3.77283135 17.84836193 +C 5.66363476 4.9304225 17.14429415 +H 5.93679694 7.02242058 17.56798737 +H 7.38000988 6.06268181 17.76829101 +H 6.09411338 5.95432155 18.995418 +H 5.23182851 3.83157276 18.93857083 +H 4.51383694 3.11682032 17.40549994 +H 6.26687926 2.95105515 17.5132152 +N 7.34773456 0.96458832 17.79486502 +C 7.37983405 2.18396452 17.19939777 +H 8.00903669 0.69921869 18.51085864 +H 6.75307045 0.23479468 17.4210554 +H 8.16186483 2.81244484 17.63719749 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1792, +label = "CC(=O)[Pt] + O=C(O)[Pt] <=> CC(=O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86244e-19,'m^2/(molecule*s)'), n=2.34624, Ea=(175.752,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.033, dn = +|- 0.00418335, dEa = +|- 0.0263466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *2 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {2,D} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01288084 1.62484832 12.6158497 +Pt 2.84968067 1.63861947 12.56461215 +Pt 5.69631501 1.62786329 12.59047714 +Pt 1.42167376 4.10075597 12.64434508 +Pt 4.28863855 4.08695349 12.62401633 +Pt 7.0969989 4.07029057 12.60962759 +Pt 2.86626511 6.52314945 12.59278348 +Pt 5.68707635 6.50596798 12.6183751 +Pt 8.51787157 6.5238883 12.59369816 +Pt 0.07022445 -0.0387138 14.92832865 +Pt 2.88029432 0.012248 14.87948714 +Pt 5.73825526 -0.02808512 14.88704712 +Pt 1.48798923 2.41340086 14.92042417 +Pt 4.28166399 2.42089235 14.89210005 +Pt 7.1330466 2.40289354 15.0019074 +Pt 2.93454923 4.88112755 14.94381758 +Pt 5.76554729 4.85066928 15.09806982 +Pt 8.60426571 4.87743721 14.95664013 +O 7.88027539 5.02143031 16.96765146 +C 5.80230715 5.07316915 18.15085699 +C 6.66638489 4.58565199 16.99130165 +H 4.7995698 4.65701514 18.10203312 +H 6.2787046 4.78208908 19.09233717 +H 5.75567136 6.16404616 18.10180328 +O 5.4940333 2.23778506 17.49648886 +O 7.74610583 2.28502282 17.86815485 +C 6.78941112 2.67980099 17.22447139 +H 5.56862257 1.500664 18.13425295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1793, +label = "NC=[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43127e-11,'m^2/(molecule*s)'), n=0.803371, Ea=(123.649,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02247, dn = +|- 0.00286301, dEa = +|- 0.0180312 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02570549 1.63425664 12.64422496 +Pt 2.8270077 1.62607481 12.58273334 +Pt 5.68598226 1.61337832 12.67724202 +Pt 1.40690427 4.07376067 12.58830168 +Pt 4.24957609 4.06896329 12.58005048 +Pt 7.07216668 4.05170011 12.62533195 +Pt 2.82089815 6.53265445 12.61159166 +Pt 5.65722356 6.5256984 12.5752403 +Pt 8.50746054 6.53997624 12.61745376 +Pt 0.00636356 -0.03735767 14.90977106 +Pt 2.78372553 -0.01906017 14.90351407 +Pt 5.61101044 -0.05497694 15.03978197 +Pt 1.42410253 2.42542152 14.92260528 +Pt 4.22681567 2.43163995 14.90791485 +Pt 7.08466136 2.43350431 15.17545315 +Pt 2.84388984 4.85324051 14.8907339 +Pt 5.64309761 4.89366185 14.91669722 +Pt 8.47152998 4.87034059 14.90827146 +N 6.63384801 1.70894093 17.96368134 +C 7.12770463 2.56038124 17.14143094 +H 6.69959025 1.86258166 18.9657522 +H 6.07886259 0.67646655 17.50873242 +H 7.6134645 3.44919034 17.55518528 +C 5.48982365 -0.49738217 16.99177452 +H 4.4831689 -0.53796549 17.41784764 +H 6.14075529 -1.29565041 17.36058226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1794, +label = "CC(O)[Pt] + C=CC=[Pt] <=> CC(O)=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24064e-14,'m^2/(molecule*s)'), n=0.389054, Ea=(66.9121,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01598, dn = +|- 0.00204235, dEa = +|- 0.0128627 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.009523 1.61219416 12.66482034 +Pt 2.83959383 1.62166325 12.57971819 +Pt 5.69001272 1.63210362 12.63896463 +Pt 1.42220068 4.07571893 12.57736728 +Pt 4.25616016 4.07364541 12.59139238 +Pt 7.08782692 4.04548014 12.62692042 +Pt 2.85510125 6.53804367 12.63153996 +Pt 5.6453578 6.53582268 12.63164611 +Pt 8.49973482 6.52808129 12.5693121 +Pt 0.02114906 -0.04195793 15.11332815 +Pt 2.86323593 -0.02901631 14.90498099 +Pt 5.64816035 -0.04033777 14.90878755 +Pt 1.43615597 2.43853216 14.89433102 +Pt 4.24022545 2.42278336 14.91317208 +Pt 7.06666312 2.42554697 15.17700664 +Pt 2.83114536 4.85805784 14.90448326 +Pt 5.68616862 4.85787026 14.91129877 +Pt 8.51043925 4.88880208 14.90408589 +O 8.04333241 3.27536808 17.82222451 +C 5.97098094 2.16866585 18.0812387 +C 7.2217007 2.33046034 17.24382939 +H 5.36945935 3.07908755 18.01068209 +H 6.2534805 2.01420435 19.12894746 +H 5.37582916 1.32426882 17.73473695 +H 7.78261191 1.26211719 17.25834831 +H 8.76339112 3.49005704 17.19428815 +C -0.49367111 -0.97496009 17.95867273 +C 0.10998389 -1.37791681 19.0973221 +C 0.12220002 -0.00191483 17.08021162 +H -1.43053211 -1.42858299 17.64778641 +H -0.31791545 -2.16141725 19.71154012 +H 1.06102993 -0.96327967 19.41399678 +H 1.01290664 0.48323636 17.4899858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1795, +label = "OC[Pt] + C#[Pt] <=> OC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.55038e-14,'m^2/(molecule*s)'), n=1.62927, Ea=(145.276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01299, dn = +|- 0.0016623, dEa = +|- 0.0104691 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00781326 1.62141709 12.60411608 +Pt 2.82339949 1.62165722 12.60518907 +Pt 5.65337188 1.62308086 12.60143232 +Pt 1.40921958 4.08827228 12.57251943 +Pt 4.25511492 4.08330452 12.63334625 +Pt 7.05554316 4.08362362 12.63034703 +Pt 2.84235912 6.54900595 12.64063184 +Pt 5.65204512 6.52151694 12.62897608 +Pt 8.46392889 6.54670969 12.63826711 +Pt -0.03668863 -0.03520068 15.04678817 +Pt 2.84018436 -0.03700393 15.03962343 +Pt 5.64687135 -0.04220854 14.93763085 +Pt 1.39879177 2.46490758 14.92339125 +Pt 4.22940212 2.40385797 14.9284569 +Pt 7.06345298 2.40148958 14.92302859 +Pt 2.79779989 4.86035744 14.92008999 +Pt 5.64790322 4.78846043 15.07891169 +Pt 8.50112087 4.862091 14.92976923 +O 6.68055049 4.64629311 17.84910567 +C 5.64848865 5.07339549 17.08724124 +H 4.70255783 4.91587763 17.61302289 +H 5.66029524 6.36900249 17.03307722 +H 7.49992969 4.63820294 17.30884894 +C 5.65122263 7.56998518 16.40015756 +H 5.65566304 8.21797803 17.28268448 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1796, +label = "CCC(=O)[Pt] + O=C=C[Pt] <=> CCC(=O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.48708e-12,'m^2/(molecule*s)'), n=1.0913, Ea=(131.184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01546, dn = +|- 0.00197683, dEa = +|- 0.01245 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {9,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01413306 1.59610011 12.62238099 +Pt 2.82372989 1.61023046 12.600125 +Pt 5.6565821 1.61695887 12.58924304 +Pt 1.39615014 4.06926871 12.56275559 +Pt 4.25822303 4.08427201 12.61798092 +Pt 7.03694674 4.08691913 12.65802099 +Pt 2.83364841 6.53268897 12.60704853 +Pt 5.66518882 6.5171055 12.63880361 +Pt 8.47711508 6.53046648 12.61835391 +Pt 0.01569534 -0.02310694 15.00707352 +Pt 2.89641236 0.01606358 15.03996684 +Pt 5.67147722 -0.02800129 14.92974083 +Pt 1.40770926 2.4597679 14.90165411 +Pt 4.24545985 2.42322439 14.89258059 +Pt 7.07817025 2.4160047 14.91922976 +Pt 2.78476042 4.86179624 14.889378 +Pt 5.64210659 4.85457504 15.16883599 +Pt 8.51083674 4.8773917 14.92112982 +O 6.86361292 4.62257969 17.9064397 +C 4.53467816 3.98946482 18.0921155 +C 4.40162533 4.31188798 19.58922619 +C 5.73662811 4.69474958 17.48438707 +H 4.70620364 2.91629454 17.94552133 +H 3.62538191 4.25056083 17.54729684 +H 4.27494288 5.38472797 19.75513613 +H 3.52531016 3.79787317 19.98657873 +H 5.28391271 3.98123054 20.13703479 +O 6.80003109 7.79743624 17.89474551 +C 5.22849694 6.33591823 16.71937693 +C 6.38102865 7.2421945 16.91303246 +H 4.3848363 6.45659198 17.40597103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1797, +label = "[Pt]CCC[Pt] + C=C=C=[Pt] <=> [Pt]CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7075e-05,'m^2/(molecule*s)'), n=-0.299913, Ea=(207.696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0312, dn = +|- 0.00395848, dEa = +|- 0.0249304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00655624 1.66267777 12.59989575 +Pt 2.87147619 1.66463429 12.62945714 +Pt 5.67209284 1.66134218 12.65382674 +Pt 1.41856404 4.09508895 12.57986008 +Pt 4.27083588 4.08137588 12.65058382 +Pt 7.06573575 4.07890067 12.68642335 +Pt 2.84246082 6.54504102 12.57016599 +Pt 5.68096099 6.52295871 12.60319817 +Pt 8.50023595 6.5407278 12.57973555 +Pt 0.01793618 0.03545947 14.86404323 +Pt 2.86014013 0.04046779 14.89676103 +Pt 5.67635569 -0.00544787 14.88371619 +Pt 1.42812885 2.47474486 14.91256223 +Pt 4.27082177 2.48169577 15.14303232 +Pt 7.11921548 2.42636704 15.13566888 +Pt 2.82071215 4.92820191 14.88725815 +Pt 5.68882593 4.96301735 15.05666152 +Pt 8.52830012 4.91907848 14.91347693 +C 5.6650798 1.86713435 17.75243442 +C 7.05825394 2.21494726 17.21652511 +C 4.51620513 2.61869204 17.12259953 +H 5.6544238 2.03154959 18.84311946 +H 5.46183772 0.79656125 17.59120409 +H 7.39876034 3.17916885 17.59794896 +H 7.78337043 1.44582916 17.48956314 +H 3.58188808 2.6373064 17.69335689 +H 4.87677821 3.87478521 17.2532539 +C 6.07482527 6.39934573 19.1406064 +C 5.76261477 5.68520376 18.07346537 +C 5.49034171 5.02552911 17.00267397 +H 5.38287336 7.12113877 19.5652804 +H 7.03856404 6.29212452 19.63156006 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1798, +label = "[Pt]CCC[Pt] + CC#[Pt] <=> [Pt]CCC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.58244e-08,'m^2/(molecule*s)'), n=0.80028, Ea=(280.257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03404, dn = +|- 0.00431318, dEa = +|- 0.0271643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04489901 1.64383223 12.6181378 +Pt 2.82553093 1.64595565 12.61530295 +Pt 5.64960366 1.64919516 12.63712812 +Pt 1.42521528 4.10136056 12.65256059 +Pt 4.22227978 4.07488487 12.63886905 +Pt 7.07137939 4.06746104 12.60666879 +Pt 2.82000486 6.50360176 12.63429678 +Pt 5.64193758 6.54704924 12.56784538 +Pt 8.47742169 6.53955772 12.58035643 +Pt -0.02537645 0.02840603 14.91873882 +Pt 2.78012775 -0.01353116 14.90526122 +Pt 5.6206777 0.01049846 14.88311728 +Pt 1.34033373 2.42410479 14.91186731 +Pt 4.20840176 2.41191658 15.03604807 +Pt 7.03401368 2.47269298 15.15373801 +Pt 2.75616179 4.9008498 15.12288881 +Pt 5.65454989 4.93039618 14.8571448 +Pt 8.43077027 4.91928177 14.91167898 +C 5.48248963 2.17329002 17.78523331 +C 6.80005388 2.70534236 17.22205998 +C 4.20274655 2.49609966 17.04377175 +H 5.39089543 2.49136036 18.83900437 +H 5.51442186 1.07332717 17.80692563 +H 6.90318379 3.77750597 17.40815603 +H 7.64754641 2.18422997 17.67575558 +H 3.32139092 2.027052 17.49396735 +H 3.90053096 3.75721336 17.18443252 +C 2.20321256 4.9677396 18.17717194 +C 3.020251 4.76860888 16.958872 +H 1.56182573 5.84347297 18.04430406 +H 1.55412346 4.09376192 18.33476002 +H 2.82979954 5.09160951 19.06709201 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1799, +label = "OCO[Pt] + N=[Pt] <=> N#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14712e-13,'m^2/(molecule*s)'), n=1.3392, Ea=(39.3208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01964, dn = +|- 0.00250566, dEa = +|- 0.0157806 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02302252 1.6623314 12.61439145 +Pt 2.83361723 1.67793548 12.60525307 +Pt 5.64478281 1.65968112 12.60719253 +Pt 1.39079906 4.11134507 12.60601261 +Pt 4.25264468 4.10677708 12.63748045 +Pt 7.05810218 4.10475702 12.62409322 +Pt 2.82098564 6.55521834 12.58614832 +Pt 5.646517 6.54479427 12.60552319 +Pt 8.47778467 6.54636881 12.59447182 +Pt -0.03238243 0.0316624 14.92480208 +Pt 2.7949357 0.05216682 14.89002163 +Pt 5.6411457 0.00893274 14.89977055 +Pt 1.39200185 2.4718915 14.93239388 +Pt 4.11835412 2.41542469 15.04861673 +Pt 7.14151913 2.40912746 14.99268578 +Pt 2.78004272 4.94992409 14.90982792 +Pt 5.62378743 5.03904996 15.04039168 +Pt 8.49047413 4.95218042 14.95148527 +O 8.27015627 4.94020458 17.43775672 +O 5.86685064 5.04124448 17.52532185 +C 7.04724486 5.45284278 18.09064702 +H 7.10574601 5.12314137 19.13801552 +H 7.15670043 6.53927337 18.0228662 +H 8.35452809 3.9941711 17.63594337 +N 5.64561221 3.22892054 15.99433074 +H 5.75700202 3.82052246 17.01739414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1800, +label = "NC[Pt] + O=CO[Pt] <=> NC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77853e-18,'m^2/(molecule*s)'), n=2.66513, Ea=(115.38,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02562, dn = +|- 0.00325944, dEa = +|- 0.0205279 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00933488 1.6271285 12.57449222 +Pt 2.8357679 1.6149037 12.5829773 +Pt 5.67523237 1.61883178 12.581467 +Pt 1.43723939 4.07506588 12.60849352 +Pt 4.26338666 4.08242862 12.62987648 +Pt 7.05849 4.08232658 12.64413851 +Pt 2.84215371 6.51284535 12.59957393 +Pt 5.67150717 6.50249721 12.62020222 +Pt 8.50164237 6.51745028 12.58993242 +Pt 0.02914437 -0.0231944 14.89315912 +Pt 2.85983557 -0.03489612 14.91477842 +Pt 5.67537686 -0.03171772 14.90484241 +Pt 1.42987678 2.38664448 14.92362788 +Pt 4.26930263 2.38558544 14.89050441 +Pt 7.11468404 2.37765559 14.92128104 +Pt 2.81964089 4.84774492 14.95034578 +Pt 5.73187048 4.84512183 15.1222322 +Pt 8.51998782 4.85845831 14.91899927 +N 6.41729931 5.68138298 17.95116469 +C 5.81077759 4.7289779 17.22231335 +H 6.09517495 3.73351415 17.56583092 +H 4.44285272 4.8737888 17.19568064 +H 7.07224699 5.46002209 18.68849144 +H 6.18364906 6.6574588 17.8280885 +O 3.20008367 4.88550211 17.2330181 +O 3.30426664 6.49664152 18.82977875 +C 2.67484507 5.8383528 18.02667435 +H 1.5892964 5.94621102 17.857482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1801, +label = "NC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26597e-07,'m^2/(molecule*s)'), n=0.617527, Ea=(200.79,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01162, dn = +|- 0.00148906, dEa = +|- 0.00937803 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00853071 1.62543642 12.58933758 +Pt 2.84567863 1.6246858 12.59836834 +Pt 5.67319324 1.62606195 12.61870024 +Pt 1.42482953 4.08399551 12.58874022 +Pt 4.25947099 4.09037937 12.60894125 +Pt 7.08124405 4.08977133 12.61154482 +Pt 2.82152174 6.55075654 12.64066089 +Pt 5.67277519 6.50580084 12.62815972 +Pt 8.52063964 6.54944031 12.63897706 +Pt 0.03886255 -0.02051033 14.92951462 +Pt 2.822716 -0.02295889 14.93596981 +Pt 5.68151594 -0.06851471 15.09935937 +Pt 1.43405175 2.43792991 14.9113088 +Pt 4.2198045 2.42451466 14.94928738 +Pt 7.15150805 2.43308036 14.94087768 +Pt 2.83569676 4.88641733 14.91478994 +Pt 5.6848049 4.92104719 15.13342429 +Pt 8.52604094 4.88701784 14.91670174 +N 5.67888465 2.79473117 17.43429343 +C 5.62683129 3.21455349 16.19969148 +H 6.02743712 3.3792979 18.18753477 +H 5.64256408 1.58723252 17.48938622 +O 5.465463 -1.56528437 18.87194673 +C 5.53505003 -0.82113612 17.95744577 +C 5.61080713 0.14716753 17.0600211 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1802, +label = "O=CO[Pt] + O=C[Pt] <=> O=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90861e-16,'m^2/(molecule*s)'), n=1.56911, Ea=(53.5836,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02699, dn = +|- 0.00343132, dEa = +|- 0.0216104 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,D} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0232671 1.62349896 12.56898264 +Pt 2.86195932 1.65176115 12.62153981 +Pt 5.64628901 1.63990511 12.61534519 +Pt 1.41640793 4.09311652 12.60958402 +Pt 4.26373163 4.06733002 12.63019341 +Pt 7.09343616 4.08140659 12.58897236 +Pt 2.84116145 6.53720908 12.58659121 +Pt 5.67340516 6.52198014 12.59581568 +Pt 8.50329282 6.53078555 12.6029477 +Pt 0.01837036 0.0017372 14.91872271 +Pt 2.85161997 0.01957051 14.9049636 +Pt 5.6971835 -0.00287128 14.91783549 +Pt 1.42918919 2.43709885 14.91421504 +Pt 4.2545533 2.43594417 15.16061687 +Pt 7.1184313 2.40478624 14.86060998 +Pt 2.85412023 4.91393066 14.91353106 +Pt 5.69530772 4.92568503 14.90966517 +Pt 8.533574 4.90780227 14.94694949 +O 5.96250215 4.50155202 17.24059873 +O 8.20668091 4.79934223 17.36409082 +C 7.13433866 4.44134626 17.8511267 +H 7.09776462 4.04324362 18.87509116 +O 3.72909531 1.85190897 17.99049649 +C 4.283445 2.51330473 17.18876979 +H 5.1923679 3.59685237 17.38583212 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1803, +label = "[Pt]C=N + C=[Pt] <=> N=C=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.75019e-07,'m^2/(molecule*s)'), n=0.526324, Ea=(182.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02488, dn = +|- 0.00316639, dEa = +|- 0.0199418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *3 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01878237 1.63007095 12.64418644 +Pt 2.82122443 1.64284787 12.55597718 +Pt 5.66985331 1.62584696 12.5997824 +Pt 1.39614194 4.09569126 12.64378854 +Pt 4.27573455 4.09577789 12.63525207 +Pt 7.07780807 4.05253513 12.64876666 +Pt 2.8409731 6.52329695 12.59340395 +Pt 5.66360414 6.50647376 12.60921908 +Pt 8.49235158 6.52004434 12.58029005 +Pt 0.02790336 -0.04057053 14.93039319 +Pt 2.83632372 0.02963187 14.86091639 +Pt 5.67075564 -0.03537393 14.88983846 +Pt 1.45100309 2.41325408 14.93486335 +Pt 4.22266369 2.41792657 14.88707246 +Pt 7.08472478 2.34913151 15.06978914 +Pt 2.8612737 4.87587229 14.94520568 +Pt 5.66879361 4.87897599 15.07750312 +Pt 8.59280743 4.90425951 14.97235419 +N 7.8071338 5.11644732 16.99272002 +C 6.6086039 4.66709542 16.813188 +H 6.33231011 3.63528156 17.39665994 +H 8.36968062 4.74911925 17.75801663 +C 6.82803582 2.23363331 17.02463239 +H 5.95194607 1.7258417 17.42927288 +H 7.71958538 2.22086131 17.65433115 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1804, +label = "CC=[Pt] + N#[Pt] <=> CC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.14978e-13,'m^2/(molecule*s)'), n=1.60289, Ea=(171.347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01894, dn = +|- 0.00241674, dEa = +|- 0.0152205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04029146 1.64861482 12.6625088 +Pt 2.79679592 1.58258686 12.60979454 +Pt 5.68829028 1.66545889 12.61131335 +Pt 1.39455259 4.07435273 12.61416356 +Pt 4.24091338 4.07957472 12.55973139 +Pt 7.08915632 4.10142674 12.65341563 +Pt 2.83996531 6.5385377 12.58938204 +Pt 5.66424895 6.53318217 12.66115309 +Pt 8.49188773 6.56625926 12.60769286 +Pt 0.01534544 0.02209787 14.95704283 +Pt 2.81216165 -0.10176095 15.2073445 +Pt 5.78402945 0.10239446 14.8789577 +Pt 1.43733893 2.39812372 14.94644306 +Pt 4.17581316 2.36146872 14.85419085 +Pt 7.14557617 2.61586774 15.22797009 +Pt 2.84145832 4.88560357 14.90207767 +Pt 5.47315646 4.80436587 14.95429781 +Pt 8.69527776 4.96404731 14.93703391 +C 5.69014235 3.43720212 17.84728227 +C 6.27615543 3.88355987 16.54348952 +H 5.21741509 4.28037732 18.36115619 +H 4.94419282 2.64991224 17.6957614 +H 6.48249638 3.03730786 18.49025146 +H 7.0559208 4.93410857 16.79700232 +N 7.82166251 5.90248 16.4024777 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1805, +label = "C=CC[Pt] + CC(O)=[Pt] <=> C=CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.72862e-07,'m^2/(molecule*s)'), n=0.270306, Ea=(131.263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0235, dn = +|- 0.00299325, dEa = +|- 0.0188514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02408904 1.61650562 12.66908845 +Pt 2.82522055 1.62520194 12.57815305 +Pt 5.6764419 1.63215409 12.63235873 +Pt 1.40962908 4.07815219 12.57951271 +Pt 4.24442525 4.0793564 12.59117095 +Pt 7.07161004 4.04774298 12.63363516 +Pt 2.84594326 6.54010529 12.63486914 +Pt 5.6344071 6.54383679 12.62782989 +Pt 8.48768571 6.52482605 12.56972309 +Pt -0.020714 -0.04611007 15.1623776 +Pt 2.83245886 -0.02327269 14.90169049 +Pt 5.62553101 -0.0411072 14.90128354 +Pt 1.41489356 2.43333911 14.89967202 +Pt 4.21012345 2.42966227 14.90249108 +Pt 7.04939469 2.44164849 15.13137287 +Pt 2.80510727 4.86665221 14.90747963 +Pt 5.64263293 4.89672286 14.91134083 +Pt 8.48710875 4.89577199 14.90978046 +C 5.95310406 2.26660434 17.97925923 +C 7.09782986 2.43704307 17.1049545 +C 5.90243127 2.84008513 19.20094338 +H 5.11095551 1.6862893 17.61453889 +H 7.93082235 2.99528249 17.54257849 +H 7.80732393 1.12091788 17.24545217 +H 5.02476798 2.74655651 19.82961511 +H 6.72479303 3.43546084 19.58220805 +O 1.20477324 0.38077879 17.80371015 +C -0.74850652 -0.91994653 18.06197989 +C -0.01683953 0.10716694 17.22563288 +H -1.78064348 -1.03153169 17.73166353 +H -0.24143922 -1.88455088 17.96654772 +H -0.72645844 -0.61632468 19.11518457 +H 1.73597002 0.91426519 17.1761534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1806, +label = "NN[Pt] + O[Pt] <=> N=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.22611e-17,'m^2/(molecule*s)'), n=1.88622, Ea=(284.559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10321, dn = +|- 0.012655, dEa = +|- 0.0797008 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 *3 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01057156 1.62560833 12.65173357 +Pt 2.85465793 1.63487828 12.57474971 +Pt 5.7008639 1.64458347 12.62708767 +Pt 1.43546122 4.09148462 12.57813311 +Pt 4.2716277 4.09005969 12.58795591 +Pt 7.1062742 4.04871383 12.64720228 +Pt 2.86450694 6.54719341 12.61528675 +Pt 5.6690966 6.55235322 12.62360136 +Pt 8.50554199 6.53357912 12.56673849 +Pt 0.07692055 -0.03742555 15.01030037 +Pt 2.90652437 0.01093417 14.91414376 +Pt 5.67853319 -0.00650637 14.88175547 +Pt 1.48696433 2.4712255 14.88576652 +Pt 4.26300177 2.46050636 14.90927442 +Pt 7.10831212 2.4934016 15.09016556 +Pt 2.86677727 4.89266788 14.90946564 +Pt 5.70361689 4.91080747 14.90728039 +Pt 8.56075071 4.94267448 14.92012556 +N 6.83371322 0.44128184 18.37328641 +N 7.18838343 2.57562738 16.98661916 +H 6.80331646 1.37834091 18.78998486 +H 6.06221233 0.44662211 17.69417871 +H 8.17947997 2.47740224 17.27149859 +O 0.07135484 0.09245375 17.04566856 +H -0.02245108 -0.79183316 17.43924761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1807, +label = "CO[Pt] + O[Pt] <=> O=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.93599e-17,'m^2/(molecule*s)'), n=1.07099, Ea=(-19.2752,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06484, dn = +|- 0.0080942, dEa = +|- 0.050977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02659593 1.62438901 12.62142619 +Pt 2.81435515 1.62890386 12.5797632 +Pt 5.65776396 1.62507942 12.62503633 +Pt 1.38938337 4.07548102 12.57871813 +Pt 4.23931561 4.0774033 12.57752222 +Pt 7.06198901 4.07298233 12.59850356 +Pt 2.81278188 6.52771817 12.59116928 +Pt 5.62301319 6.56347056 12.63957597 +Pt 8.49975438 6.56287487 12.64567387 +Pt -0.00089866 -0.09800648 14.98404741 +Pt 2.79865115 -0.02161468 14.9436571 +Pt 5.59831584 -0.09654562 15.00043491 +Pt 1.39025901 2.41241541 14.90396869 +Pt 4.19294807 2.41340724 14.8996035 +Pt 7.0270774 2.56813431 14.93721354 +Pt 2.79307326 4.79129804 14.8742648 +Pt 5.61927083 4.89748885 14.91915547 +Pt 8.46499091 4.89121677 14.92370604 +O 7.14600137 2.26606457 17.05723385 +C 6.14133231 2.7908695 17.94031755 +H 6.40563795 2.47868938 18.95533348 +H 6.14427328 3.88081489 17.88221597 +H 5.14335334 2.41437895 17.68801213 +O 7.05527134 -0.05303915 16.48373883 +H 7.08308363 1.09000232 16.91640378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1808, +label = "OCO[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.15017e-18,'m^2/(molecule*s)'), n=2.07813, Ea=(54.2231,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02446, dn = +|- 0.0031136, dEa = +|- 0.0196094 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01870452 1.61065191 12.68741828 +Pt 2.83180309 1.61984533 12.57925447 +Pt 5.68021781 1.62775098 12.62040152 +Pt 1.42239704 4.07356309 12.57641054 +Pt 4.25122728 4.07250269 12.58445142 +Pt 7.08947775 4.05787977 12.59932752 +Pt 2.86096737 6.53592639 12.63902433 +Pt 5.64625698 6.54679485 12.62615769 +Pt 8.49735629 6.52717899 12.56922081 +Pt 0.04119 -0.07888444 15.14708035 +Pt 2.87524743 -0.03304057 14.9178146 +Pt 5.65422352 -0.05575705 14.89755997 +Pt 1.45629655 2.43694979 14.90354254 +Pt 4.23897627 2.41777384 14.90143178 +Pt 7.08939003 2.42203167 15.02697143 +Pt 2.8338584 4.85186915 14.91299996 +Pt 5.68848793 4.85994233 14.87340432 +Pt 8.52434062 4.88703734 14.90106309 +O 6.81868369 1.82774454 19.22497739 +O 7.03297323 2.65606273 17.10930883 +C 6.68825234 1.57708279 17.84362059 +H 5.68040631 1.16409216 17.66416487 +H 7.38918891 0.68811969 17.56208808 +H 7.45276542 2.55786142 19.31042665 +O 0.2368071 -1.22635317 17.78848183 +C 0.2784437 -0.09402862 17.07588489 +H 0.81070337 0.731967 17.56008478 +H 0.54953253 -1.08079096 18.69930968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1809, +label = "[Pt]C=CC=[Pt] + CCO[Pt] <=> [Pt]C=CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93315e-12,'m^2/(molecule*s)'), n=0.576203, Ea=(31.9912,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01282, dn = +|- 0.00164162, dEa = +|- 0.0103389 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {13,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03189189 1.65750976 12.65425596 +Pt 2.90847264 1.61895161 12.59683103 +Pt 5.74755238 1.68174702 12.65677778 +Pt 1.45678206 4.12790932 12.58684251 +Pt 4.30182404 4.10156253 12.58875356 +Pt 7.12867728 4.11791653 12.61128887 +Pt 2.89549107 6.58244914 12.62886528 +Pt 5.69961013 6.58991675 12.59886172 +Pt 8.5589504 6.5512828 12.62574307 +Pt 0.01337441 0.13254882 15.02071072 +Pt 2.95149422 -0.01099651 15.04567265 +Pt 5.74372206 0.07722891 14.94141862 +Pt 1.5961543 2.45758239 14.85577904 +Pt 4.31238331 2.47484333 14.95068261 +Pt 7.06740106 2.57893308 15.1101787 +Pt 2.94461894 4.9344315 14.89961402 +Pt 5.65274696 4.97798388 14.89134181 +Pt 8.74184985 4.90798667 14.98139067 +C 7.71848748 4.98674345 16.97526756 +C 6.6854697 5.81845335 16.4053319 +C 7.95377443 3.62296682 16.59100348 +H 8.29362796 5.38526786 17.81432148 +H 8.63063258 3.04830319 17.22591855 +H 5.75574527 6.60340326 17.02552966 +O 4.79564666 7.37962523 17.14627253 +C 3.89272526 7.18679593 18.25095135 +C 3.39463801 5.75594367 18.40033546 +H 4.43356252 7.49919748 19.1551331 +H 3.0563944 7.87918256 18.11013244 +H 2.78202309 5.46907454 17.53868477 +H 4.22680064 5.05130384 18.47536821 +H 2.78804136 5.66553055 19.30796546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1810, +label = "O=CC=[Pt] + vacantX <=> [Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10565e-07,'m^2/(molecule*s)'), n=0.724836, Ea=(43.5277,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0574, dn = +|- 0.00719114, dEa = +|- 0.0452896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,D} +4 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {3,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {7,S} +7 *5 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01773952 1.64210631 12.63477787 +Pt 2.84589239 1.64689172 12.60942368 +Pt 5.6744746 1.64267467 12.61674171 +Pt 1.42376913 4.08617128 12.58412397 +Pt 4.2564048 4.073865 12.63686387 +Pt 7.08250604 4.08508716 12.61573888 +Pt 2.83709604 6.54016427 12.59025988 +Pt 5.65813227 6.50578911 12.63601726 +Pt 8.49729195 6.55145643 12.58457407 +Pt 0.01941281 0.0152788 14.9397147 +Pt 2.83077162 -0.00840103 14.91913506 +Pt 5.70294972 -0.00896185 14.91480948 +Pt 1.41284382 2.46156084 14.92541009 +Pt 4.18984611 2.41246115 14.99853603 +Pt 7.12034531 2.47571614 15.05771227 +Pt 2.84597467 4.93093867 14.91068225 +Pt 5.7160571 4.94175864 15.0416704 +Pt 8.56768237 4.94329988 14.89037429 +O 4.40779415 3.37974246 18.11202982 +C 5.02309133 3.16886031 17.10888534 +C 6.28874326 3.60078569 16.55294292 +H 4.51287634 1.90073986 16.52156154 +H 6.97443279 4.01742298 17.29477218 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1811, +label = "[Pt]C=N + C#[Pt] <=> N=C=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.40251e-08,'m^2/(molecule*s)'), n=0.773612, Ea=(224.033,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04258, dn = +|- 0.00537231, dEa = +|- 0.0338347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 N u0 p1 c0 {6,D} {7,S} +6 *3 C u0 p0 c0 {5,D} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01633555 1.62160122 12.63111313 +Pt 2.82646924 1.65734198 12.64981577 +Pt 5.68741502 1.63679104 12.63911327 +Pt 1.43213979 4.07105985 12.60383952 +Pt 4.26873458 4.08362729 12.59575289 +Pt 7.09407847 4.06933517 12.58911172 +Pt 2.83953531 6.53722549 12.59710122 +Pt 5.68233029 6.55301893 12.61815764 +Pt 8.52956729 6.57425405 12.61192321 +Pt 0.04798677 -0.11997525 14.99008393 +Pt 2.88981622 -0.02548282 14.94904145 +Pt 5.69448196 -0.02014589 15.08009076 +Pt 1.52014069 2.41981465 15.01744873 +Pt 4.30734287 2.43227696 14.94547873 +Pt 7.11877551 2.56625336 14.98997322 +Pt 2.86926681 4.83382645 14.92107191 +Pt 5.71126121 4.90802778 14.92447261 +Pt 8.52713722 4.94960409 14.87540612 +N 9.12205085 2.36242398 17.03854519 +C 7.90158308 2.12284122 16.75057135 +H 7.34073392 0.96499371 17.06563051 +H 9.60266442 1.88730199 17.79909407 +C -1.35942351 -0.27555592 16.43377538 +H -1.3834338 -1.00036432 17.25616538 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1812, +label = "NC=[Pt] + C[Pt] <=> NC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24517e-20,'m^2/(molecule*s)'), n=3.0843, Ea=(27.9329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00463, dn = +|- 0.000595607, dEa = +|- 0.00375112 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01301463 1.62488454 12.56506579 +Pt 2.84686993 1.63156305 12.61079387 +Pt 5.64695824 1.63906238 12.59703666 +Pt 1.38719326 4.08507428 12.59858143 +Pt 4.25519352 4.08517713 12.61138896 +Pt 7.07958103 4.10071187 12.64766399 +Pt 2.8325223 6.55286705 12.57910789 +Pt 5.67704456 6.50467156 12.66584557 +Pt 8.48850601 6.51632863 12.63372023 +Pt 0.00716147 0.01453574 14.92502881 +Pt 2.84499208 0.02567845 14.95023357 +Pt 5.66120546 0.0173416 14.91627731 +Pt 1.42954324 2.44523545 14.90518964 +Pt 4.26203564 2.46582635 15.03629782 +Pt 7.11595014 2.4147049 14.86132263 +Pt 2.78429081 4.92793332 14.83893238 +Pt 5.62984703 4.91228831 15.08964918 +Pt 8.5021842 4.91247373 15.12837998 +N 4.25838885 4.49520488 17.69293496 +C 5.19867451 4.09130994 16.83468767 +H 4.17582328 4.07209262 18.61265435 +H 3.48217643 5.0648717 17.36512456 +H 5.93606025 3.44088197 17.30576874 +C 8.69412523 4.86182207 17.20253849 +H 9.56177971 5.45464788 17.49782843 +H 8.8303413 3.8163417 17.48315043 +H 7.79266254 5.2856307 17.6482445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1813, +label = "NC[Pt] + OC=[Pt] <=> NC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40417e-16,'m^2/(molecule*s)'), n=1.42511, Ea=(90.5394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01262, dn = +|- 0.00161571, dEa = +|- 0.0101757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00209032 1.61671499 12.63186506 +Pt 2.82801387 1.63982026 12.58238973 +Pt 5.66080421 1.63675714 12.59473389 +Pt 1.41390569 4.09065296 12.57645382 +Pt 4.26164787 4.10300449 12.63430306 +Pt 7.05700939 4.10000796 12.62751045 +Pt 2.84852413 6.55398126 12.63542562 +Pt 5.64855326 6.53526214 12.65129446 +Pt 8.49288676 6.53855446 12.57958777 +Pt -0.00640761 0.03085963 15.10602228 +Pt 2.83918852 0.00668926 14.89413004 +Pt 5.63365443 0.00272332 14.92286234 +Pt 1.41876286 2.47740308 14.91637776 +Pt 4.22882343 2.43875656 14.91100731 +Pt 7.066665 2.46627073 14.91466848 +Pt 2.79800115 4.89710587 14.91573426 +Pt 5.66164322 4.88055585 15.11961911 +Pt 8.49862637 4.91159814 14.91799494 +N 5.00332981 4.05925938 17.91256817 +C 5.62943989 5.02767202 17.17139038 +H 6.59501351 5.30675454 17.59964102 +H 5.01112643 6.10042567 17.19148308 +H 5.29257835 3.86423534 18.85838997 +H 4.13320154 3.65735156 17.59803577 +O -1.04087823 -0.15757211 17.84713485 +C 0.06397467 -0.01127011 17.08930733 +H 0.81603161 0.57010664 17.6292728 +H -1.77575657 -0.46998453 17.27397606 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1814, +label = "O=C(O)[Pt] + C$[Pt] <=> O=C=[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12118e-10,'m^2/(molecule*s)'), n=0.372081, Ea=(116.729,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06071, dn = +|- 0.00759349, dEa = +|- 0.0478236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 *1 C u0 p0 c0 {7,Q} +7 *2 X u0 p0 c0 {6,Q} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05582301 1.64343437 12.6584 +Pt 2.80199315 1.61729142 12.61877185 +Pt 5.64266558 1.62814986 12.61705131 +Pt 1.3974873 4.07858677 12.59021639 +Pt 4.23626671 4.08626868 12.59034778 +Pt 7.05607543 4.04731944 12.64022137 +Pt 2.82263289 6.53567964 12.59155262 +Pt 5.67744328 6.55540712 12.62894583 +Pt 8.46232084 6.53130577 12.61879066 +Pt 0.00095691 -0.02959492 14.93086437 +Pt 2.7495357 -0.04347103 15.21253814 +Pt 5.71028349 -0.10710544 14.93306973 +Pt 1.34536685 2.45102445 14.92432391 +Pt 4.16507015 2.56053969 14.93170365 +Pt 7.02060309 2.41631448 15.17607088 +Pt 2.79078661 4.89075212 14.91303401 +Pt 5.63542017 4.92920234 14.91565086 +Pt 8.45383759 4.84835252 14.91374732 +O 5.31287768 1.34671509 17.43999575 +O 6.98634165 2.92661876 18.08023966 +C 6.60231249 2.39658 17.10015794 +H 4.77654569 1.7733618 18.14020336 +C 4.35183655 0.88832808 15.8751188 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1815, +label = "NN[Pt] + N#[Pt] <=> NN=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09676e-12,'m^2/(molecule*s)'), n=1.52286, Ea=(106.583,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03271, dn = +|- 0.00414639, dEa = +|- 0.0261139 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00527526 1.6147768 12.61184867 +Pt 2.82067492 1.62636056 12.61479854 +Pt 5.66197171 1.62773786 12.61286861 +Pt 1.41335936 4.064969 12.62032496 +Pt 4.24057861 4.07451826 12.5968097 +Pt 7.06890998 4.06886748 12.61926304 +Pt 2.8395531 6.52898772 12.62783466 +Pt 5.64137769 6.52902232 12.62855581 +Pt 8.48745369 6.52383794 12.57367598 +Pt -0.0112712 -0.09762896 15.115622 +Pt 2.85024245 -0.05579754 14.92457914 +Pt 5.61815253 -0.05693213 14.92232552 +Pt 1.45689842 2.43905755 15.01957757 +Pt 4.23654638 2.41966773 14.92525829 +Pt 7.01806991 2.43423679 15.00802761 +Pt 2.82395939 4.87720404 14.93570546 +Pt 5.64280273 4.87514453 14.9397008 +Pt 8.47989837 4.89722534 14.9500076 +N 8.16317887 3.87946404 18.14574556 +N 8.39320816 2.71191193 18.45321759 +H 8.0908563 4.22297726 17.13620245 +H 8.05434466 4.60919998 18.86969357 +H 8.45895044 2.01361908 17.29408205 +N 8.48226797 1.63376069 16.11841631 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1816, +label = "CC[Pt] + CO[Pt] <=> C=[Pt] + COC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97394e-17,'m^2/(molecule*s)'), n=1.81993, Ea=(259.335,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12079, dn = +|- 0.0146924, dEa = +|- 0.0925324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00356589 1.65532914 12.56554501 +Pt 2.83413278 1.63659759 12.58595766 +Pt 5.66709198 1.61455494 12.63943979 +Pt 1.39856958 4.0857104 12.56724467 +Pt 4.27835136 4.0904161 12.60927915 +Pt 7.04678928 4.11220637 12.65806229 +Pt 2.82555113 6.54636849 12.59429779 +Pt 5.68215902 6.51760708 12.61023634 +Pt 8.51924626 6.55263424 12.64816799 +Pt 0.03968388 0.05200806 14.82377665 +Pt 2.8396104 0.01997953 14.92441579 +Pt 5.68961589 -0.00794448 15.07488981 +Pt 1.42411215 2.45610149 14.92553953 +Pt 4.24051694 2.4471781 14.91445183 +Pt 7.10286008 2.46594402 14.91850156 +Pt 2.81322322 4.85877634 14.8258081 +Pt 5.64953007 4.92029273 15.22327995 +Pt 8.50340809 4.8913059 14.93027466 +C 3.5210736 6.16631378 17.67903795 +C 5.48010476 5.03743202 17.16297141 +H 3.47330139 6.14993291 18.76271102 +H 3.10131006 5.33752664 17.12935085 +H 4.03759953 6.98024728 17.19214573 +H 5.19283235 4.13803297 17.70476505 +H 6.110624 5.75166142 17.68857692 +O 6.01170349 -0.25484672 17.22648946 +C 5.83583164 0.90778034 18.03952317 +H 6.57073704 1.69096464 17.80911393 +H 4.82966313 1.30872397 17.87664563 +H 5.93263055 0.61559199 19.09153968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1817, +label = "[Pt]C#N + vacantX <=> [Pt]C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000408868,'m^2/(molecule*s)'), n=-0.840204, Ea=(12.7624,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.00227144, dEa = +|- 0.0143055 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {2,S} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01067242 1.64136363 12.61399857 +Pt 2.8320412 1.63493701 12.57676328 +Pt 5.67576128 1.64145027 12.60839199 +Pt 1.4185724 4.09028306 12.59676742 +Pt 4.2594979 4.09461544 12.60833926 +Pt 7.08023531 4.08771442 12.61691397 +Pt 2.83399994 6.54007228 12.59475843 +Pt 5.66309171 6.52586267 12.61403338 +Pt 8.4985306 6.53907708 12.59675533 +Pt 0.01443385 0.00858161 14.9211295 +Pt 2.84826534 0.02729414 14.91765662 +Pt 5.6773334 0.01031342 14.92286237 +Pt 1.44758466 2.45311272 14.91779168 +Pt 4.23147132 2.44315843 14.90517012 +Pt 7.11334809 2.44180394 15.01218175 +Pt 2.84738013 4.91175677 14.92295645 +Pt 5.67097683 4.93986894 15.01191149 +Pt 8.55528831 4.93935842 14.94124655 +N 6.97811184 4.02797307 17.64810648 +C 6.79647749 3.92811005 16.47255691 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1818, +label = "CCO[Pt] + C=[Pt] <=> C#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48239e-11,'m^2/(molecule*s)'), n=0.585605, Ea=(45.7281,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01573, dn = +|- 0.00201043, dEa = +|- 0.0126616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0057385 1.63405265 12.63113509 +Pt 2.83379722 1.64140179 12.58700221 +Pt 5.671561 1.6323486 12.62506217 +Pt 1.41517602 4.09537426 12.58970081 +Pt 4.25472733 4.09381429 12.5911322 +Pt 7.07969712 4.0723033 12.60781718 +Pt 2.83427064 6.55036858 12.60309763 +Pt 5.65607501 6.56704104 12.62341373 +Pt 8.50399842 6.56752888 12.62023706 +Pt 0.0233485 -0.00233566 15.05313069 +Pt 2.83647092 0.02995398 14.95524495 +Pt 5.64984436 -0.00917193 15.03951747 +Pt 1.43927413 2.47126606 14.90553448 +Pt 4.2432353 2.46905413 14.90625871 +Pt 7.09641087 2.6171771 14.95076378 +Pt 2.84151289 4.86829406 14.91097513 +Pt 5.66273982 4.96676533 14.9212254 +Pt 8.5049055 4.96828843 14.91586811 +O 6.94825948 2.25867362 17.05865712 +C 7.89455891 2.84613833 17.9750486 +C 7.41903667 2.61325773 19.40094994 +H 8.892803 2.41915989 17.80367269 +H 7.94415667 3.91583775 17.74632469 +H 6.41989974 3.02951819 19.54473931 +H 7.38941487 1.54595087 19.63375208 +H 8.10379618 3.0984053 20.10106988 +C 7.07864647 -0.22293779 16.44539896 +H 7.08117565 -1.05695961 17.15915261 +H 7.03130096 1.00966074 16.965041 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1819, +label = "CCC=[Pt] + O[Pt] <=> CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56425e-16,'m^2/(molecule*s)'), n=1.56333, Ea=(13.5969,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03981, dn = +|- 0.00502901, dEa = +|- 0.0316726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03945091 1.6237144 12.61246778 +Pt 2.83625354 1.63594366 12.65094214 +Pt 5.6427626 1.60858018 12.63097606 +Pt 1.38923225 4.064569 12.58487529 +Pt 4.23003943 4.07247194 12.59654402 +Pt 7.04859901 4.06908236 12.60078997 +Pt 2.7955016 6.52930265 12.61222751 +Pt 5.63623295 6.50896953 12.60123371 +Pt 8.48284731 6.53482534 12.63054368 +Pt -0.05559768 -0.0388497 14.9184868 +Pt 2.71663961 -0.06680253 14.92188194 +Pt 5.58262898 -0.08219422 15.0298396 +Pt 1.31139493 2.40994587 14.93484172 +Pt 4.09180646 2.37938386 14.9913411 +Pt 7.02360836 2.40444578 15.01103509 +Pt 2.74241539 4.87049858 14.88991859 +Pt 5.58061669 4.89301922 15.02716708 +Pt 8.44038693 4.85576 14.89740064 +C 6.03513141 3.42669782 17.72464217 +C 5.0208149 4.23603118 18.54836235 +C 5.67784993 3.28336591 16.25242597 +H 7.01906173 3.90417687 17.77120698 +H 6.13539663 2.41370005 18.1325487 +H 4.0186862 3.80335236 18.48204847 +H 4.97370079 5.27046167 18.20095506 +H 5.32204177 4.23442855 19.59757164 +H 4.49154547 2.60222069 16.57445057 +O 5.55964643 -0.02559189 17.06160201 +H 6.17091079 -0.72447614 17.34958767 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1820, +label = "NN=[Pt] + C=[Pt] <=> NN=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.12667e-06,'m^2/(molecule*s)'), n=0.0713058, Ea=(65.6145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01608, dn = +|- 0.00205567, dEa = +|- 0.0129465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 *2 N u0 p1 c0 {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01090878 1.63124524 12.60871463 +Pt 2.80068489 1.62894849 12.59584021 +Pt 5.64562308 1.61275298 12.57940839 +Pt 1.35813077 4.06503722 12.69418374 +Pt 4.24261811 4.10623163 12.63706527 +Pt 7.05343031 4.07791967 12.62109452 +Pt 2.78730282 6.51661725 12.56183907 +Pt 5.65524916 6.52108682 12.62424106 +Pt 8.44173454 6.513309 12.66106639 +Pt -0.09216947 -0.07694408 14.85259414 +Pt 2.81932156 0.02832536 15.04891896 +Pt 5.63179532 -0.05521801 14.9236463 +Pt 1.41547311 2.36790345 15.12531346 +Pt 4.24173889 2.40640653 14.87481736 +Pt 7.04799168 2.34332766 14.92548233 +Pt 2.79456345 4.86034448 14.92714224 +Pt 5.52682393 4.83660765 15.0581134 +Pt 8.56515875 4.78408465 15.08016711 +N 7.03183145 4.54099265 17.64676323 +N 7.02948432 4.62001173 16.33315768 +H 6.16262579 4.28436449 18.1027922 +H 7.91276631 4.31106148 18.09405339 +C 6.30646514 8.48056301 16.61741364 +H 5.52997013 7.97253488 17.19408594 +H 7.06727558 8.93773338 17.25259768 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1821, +label = "CN[Pt] + N=[Pt] <=> CN=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.70571e-08,'m^2/(molecule*s)'), n=0.542633, Ea=(110.874,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00713, dn = +|- 0.000915001, dEa = +|- 0.00576265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01435716 1.67020964 12.65003832 +Pt 2.84857056 1.65320812 12.55794384 +Pt 5.7150672 1.67899532 12.61580906 +Pt 1.46556113 4.11872049 12.58380385 +Pt 4.27163158 4.10735704 12.64341936 +Pt 7.11753369 4.13673664 12.60592004 +Pt 2.82517388 6.60284188 12.69170548 +Pt 5.66038484 6.50318425 12.63889774 +Pt 8.54727546 6.59396072 12.59021124 +Pt 0.14608547 0.04875331 14.97879145 +Pt 2.87136553 0.00971231 14.8560441 +Pt 5.86130188 0.17942343 15.14148063 +Pt 1.54923331 2.52934635 14.92741511 +Pt 4.22558741 2.48549268 14.87212802 +Pt 7.38056514 2.60998648 14.97226664 +Pt 2.95935135 5.01206888 14.96106673 +Pt 5.79883975 4.90417119 15.17214561 +Pt 8.70936658 5.07248754 14.86941042 +N 6.48604369 3.53021246 16.58907183 +C 7.2673488 4.03237866 17.72060741 +H 8.12768745 4.63726812 17.41310495 +H 6.62037798 4.64172726 18.36151208 +H 7.63111882 3.17405933 18.29756912 +H 5.7124086 2.50998734 16.82611504 +N 5.01648027 1.50636266 16.49770878 +H 4.33538358 1.07554758 17.12572609 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1822, +label = "OC[Pt] + O=C=C=[Pt] <=> OC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.07559e-13,'m^2/(molecule*s)'), n=1.737, Ea=(224.766,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02774, dn = +|- 0.00352576, dEa = +|- 0.0222051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00112769 1.61561627 12.61922652 +Pt 2.83413657 1.63209652 12.58368586 +Pt 5.66557403 1.62840625 12.59683407 +Pt 1.41421247 4.07878456 12.57476866 +Pt 4.26276095 4.08696246 12.62633097 +Pt 7.05564726 4.09722905 12.62830451 +Pt 2.83882977 6.53926516 12.61976987 +Pt 5.64744375 6.52595702 12.65546856 +Pt 8.49267791 6.53316813 12.58733111 +Pt 0.00212827 0.01277775 14.99666042 +Pt 2.85914464 -0.0046342 14.90684246 +Pt 5.64114795 -0.0129388 14.92027534 +Pt 1.43814275 2.46171677 14.91341004 +Pt 4.24891057 2.42963657 14.92526275 +Pt 7.08243002 2.46183749 14.91329419 +Pt 2.81811871 4.86902005 14.89687463 +Pt 5.69654054 4.86353704 15.12140952 +Pt 8.52120648 4.89178886 14.9187619 +O 6.78646144 5.01305184 17.88181992 +C 5.61564473 4.97030313 17.18567964 +H 4.97500826 4.21262709 17.64459959 +H 4.99016407 6.02217625 17.21272824 +H 7.39910536 5.64409775 17.45947982 +O -0.10763008 1.28586922 19.00053725 +C -0.0465826 0.70164054 17.97628226 +C -0.09614626 -0.09783915 16.92930426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1823, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.48554e-14,'m^2/(molecule*s)'), n=1.80876, Ea=(143.115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03076, dn = +|- 0.00390311, dEa = +|- 0.0245817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0077843 1.60677391 12.60671299 +Pt 2.83325514 1.62312652 12.57605804 +Pt 5.67020016 1.62126456 12.59081076 +Pt 1.41759335 4.07654676 12.57520375 +Pt 4.27204056 4.08586423 12.63087627 +Pt 7.0615917 4.08700899 12.64158365 +Pt 2.85243158 6.53363615 12.61916581 +Pt 5.65576876 6.51363076 12.65361168 +Pt 8.49887647 6.52483907 12.58345481 +Pt -0.00717936 -0.00386899 15.05085456 +Pt 2.85477068 -0.01477421 14.89334075 +Pt 5.65517415 -0.03032607 14.91110335 +Pt 1.43381189 2.437913 14.91101805 +Pt 4.24368137 2.40909455 14.89839147 +Pt 7.09980033 2.40923753 14.91277165 +Pt 2.82056691 4.86313006 14.90189099 +Pt 5.68186102 4.85314767 15.15017758 +Pt 8.52252707 4.8745547 14.91702301 +C 5.03550943 3.99570834 18.03742231 +C 5.74538097 4.91758268 17.1055269 +H 5.61786626 3.06416167 18.1122069 +H 4.03018066 3.73343083 17.7052129 +H 4.99034186 4.42947999 19.04290523 +H 6.63407219 5.407794 17.51227679 +H 4.88889572 6.28518651 17.24348081 +N -0.44751844 0.64764852 17.97983449 +C 0.01776077 -0.05713642 17.13518438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1824, +label = "CC(=O)[Pt] + C[Pt] <=> C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63043e-18,'m^2/(molecule*s)'), n=1.41385, Ea=(198.877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01381, dn = +|- 0.00176745, dEa = +|- 0.0111313 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00479816 1.67993318 12.66390545 +Pt 2.88289088 1.66535152 12.62623799 +Pt 5.69004013 1.62310623 12.65356004 +Pt 1.45864675 4.09681572 12.59423053 +Pt 4.28550574 4.08138194 12.60860357 +Pt 7.10701669 4.09019524 12.5875922 +Pt 2.85029635 6.56077024 12.62919316 +Pt 5.68988474 6.57416922 12.55807202 +Pt 8.53077738 6.55685308 12.60069699 +Pt 0.12132581 0.03426113 14.91986765 +Pt 2.89537043 0.0461345 14.90984467 +Pt 5.7431829 -0.00235523 15.0311021 +Pt 1.54019458 2.49084665 14.94876317 +Pt 4.36281128 2.51081939 15.10773429 +Pt 7.19250806 2.48953864 15.01358613 +Pt 2.93818115 4.91373471 14.92514156 +Pt 5.74280899 5.00041896 14.86647144 +Pt 8.56659053 4.91937483 14.87747208 +O 6.47037092 2.8914875 16.99898415 +C 4.39523795 3.38224609 18.10794864 +C 5.19696363 2.55684708 17.11765216 +H 3.34929537 3.07401035 18.11865302 +H 4.82263649 3.23392055 19.10648852 +H 4.46408342 4.44240833 17.85511484 +C 5.70191403 -0.23553525 16.92725917 +H 6.58443849 -0.02792689 17.53282128 +H 4.86366419 -0.71111055 17.43460103 +H 5.0543944 1.43331653 17.28591239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1825, +label = "CN[Pt] + [Pt]C#N <=> CNC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.45348e-06,'m^2/(molecule*s)'), n=0.0973179, Ea=(81.2275,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00915, dn = +|- 0.00117386, dEa = +|- 0.00739294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 *1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02114834 1.64890851 12.63779246 +Pt 2.78585001 1.65386692 12.62929564 +Pt 5.66031774 1.66131119 12.65277235 +Pt 1.39128021 4.07575842 12.62074294 +Pt 4.22163385 4.0900976 12.59891104 +Pt 7.05148459 4.08042064 12.61763174 +Pt 2.80525093 6.54317913 12.58247554 +Pt 5.6440516 6.54079887 12.58058223 +Pt 8.47074942 6.56000019 12.56833188 +Pt -0.04434472 -0.02128042 14.8866323 +Pt 2.78329405 0.00637452 14.92165238 +Pt 5.59981726 -0.0056376 14.91573399 +Pt 1.36887295 2.469955 15.08166153 +Pt 4.1760988 2.46161461 14.93422263 +Pt 7.0000496 2.45201617 15.06001738 +Pt 2.78759834 4.92559032 14.91885948 +Pt 5.60505099 4.92482428 14.9198798 +Pt 8.44403612 4.96408375 14.87661247 +N 7.51143501 2.57762166 17.04163421 +C 6.95570738 1.63958172 18.02960632 +H 7.41591723 1.83925823 18.99961741 +H 5.8722742 1.77323287 18.10536978 +H 7.17151482 0.61521448 17.72858039 +H 7.39920139 3.53879691 17.36513982 +N 1.50937312 2.62153865 18.13318938 +C 1.01917074 2.54862076 17.05015235 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1826, +label = "C=C=C=[Pt] + OC=[Pt] <=> C=C=C[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.87021e-11,'m^2/(molecule*s)'), n=0.481589, Ea=(48.2121,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01845, dn = +|- 0.00235483, dEa = +|- 0.0148306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01833145 1.66612019 12.61906123 +Pt 2.84988592 1.66626362 12.61901541 +Pt 5.66283972 1.63676257 12.64039266 +Pt 1.41583195 4.09721798 12.57892635 +Pt 4.25688256 4.09808225 12.61110562 +Pt 7.0685783 4.09786265 12.61112505 +Pt 2.8106056 6.5720654 12.63510298 +Pt 5.66248786 6.53625666 12.61048547 +Pt 8.51503463 6.57185808 12.63480234 +Pt 0.01495344 0.04701481 14.92256069 +Pt 2.81629343 0.04688173 14.92230683 +Pt 5.66250605 -0.06443163 15.15246075 +Pt 1.41556447 2.47829059 14.92695976 +Pt 4.22175212 2.45727449 15.01977347 +Pt 7.10264399 2.45658213 15.02000256 +Pt 2.82803663 4.89924318 14.88584512 +Pt 5.66239786 5.06626675 15.03093916 +Pt 8.49716911 4.89892489 14.8857174 +C 5.67041792 4.89192963 18.15843304 +C 5.66466473 4.31948622 16.94955919 +C 5.66221017 3.04202722 16.3696645 +H 5.67613126 5.96679207 18.28399913 +H 5.67419078 4.27369534 19.05191426 +O 5.6591576 0.91608115 17.87567187 +C 5.65969948 -0.07513021 17.09017614 +H 5.6603387 -1.04359937 17.60571449 +H 5.65960408 1.90304171 17.25479925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1827, +label = "OC[Pt] + C=[Pt] <=> OC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.96579e-13,'m^2/(molecule*s)'), n=1.35205, Ea=(97.1601,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00584, dn = +|- 0.000750334, dEa = +|- 0.00472558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00240745 1.63369885 12.57396887 +Pt 2.82512241 1.63212014 12.58203095 +Pt 5.65781504 1.63169628 12.58045896 +Pt 1.43731738 4.09911103 12.64003134 +Pt 4.23572541 4.10354579 12.66745099 +Pt 7.05232982 4.0903316 12.62330773 +Pt 2.82954176 6.52013951 12.62716616 +Pt 5.6563615 6.5140882 12.63083825 +Pt 8.48913237 6.53173123 12.59065085 +Pt -0.00242638 0.01911554 14.91004038 +Pt 2.83074234 0.00119264 14.9109822 +Pt 5.64772138 0.00623059 14.90645853 +Pt 1.39684479 2.41829562 14.91319821 +Pt 4.24813054 2.41815205 14.9012812 +Pt 7.0789249 2.42809359 14.91454531 +Pt 2.82496999 4.87824444 15.11789428 +Pt 5.67636966 4.88630504 15.131456 +Pt 8.46756615 4.88985056 14.91171782 +O 6.27505903 5.83501165 17.87470509 +C 5.59167857 4.85675169 17.18688995 +H 5.86209979 3.88417986 17.60451653 +H 4.43555877 4.96425384 17.33394546 +H 6.17886913 6.68389276 17.40365748 +C 2.83355765 4.92484561 17.03748567 +H 2.68856204 4.01244532 17.6152708 +H 2.70605184 5.86482229 17.57501812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1828, +label = "ON=[Pt] + [Pt] <=> N#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.38765e-09,'m^2/(molecule*s)'), n=1.0901, Ea=(118.418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01399, dn = +|- 0.0017895, dEa = +|- 0.0112702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,S} {5,S} +4 *4 N u0 p1 c0 {3,S} {6,D} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {4,D} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0192807 1.64533317 12.6113269 +Pt 2.86233189 1.64145891 12.58751612 +Pt 5.69200038 1.64460937 12.63075547 +Pt 1.43485771 4.11045565 12.58534389 +Pt 4.26429699 4.0976766 12.60058854 +Pt 7.08670374 4.06032577 12.65759966 +Pt 2.85578282 6.55791655 12.62692478 +Pt 5.64948283 6.55802594 12.65308346 +Pt 8.48915644 6.53635225 12.56639225 +Pt 0.07457853 0.04788722 15.07589456 +Pt 2.89386354 0.02738958 14.92857552 +Pt 5.63695296 -0.01839662 14.94324623 +Pt 1.5379968 2.52369683 14.87885458 +Pt 4.30656008 2.49010665 14.93254837 +Pt 7.15863501 2.50264352 15.0845191 +Pt 2.89191413 4.93486369 14.93305985 +Pt 5.7103249 4.93368028 14.94644661 +Pt 8.54731962 4.94775562 14.92756128 +O 6.8414019 0.76037032 17.49862693 +N 7.98880802 1.35266542 16.48072759 +H 7.32408413 0.02636532 17.92641559 +H 6.00653589 0.21150569 16.56587346 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1829, +label = "N[Pt] + vacantX <=> N[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.0626e-06,'m^2/(molecule*s)'), n=0.211913, Ea=(45.2502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03567, dn = +|- 0.00451517, dEa = +|- 0.0284364 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {1,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04748987 1.65971581 12.6735852 +Pt 2.81333741 1.64179336 12.60579039 +Pt 5.65193437 1.6429028 12.60404303 +Pt 1.40090697 4.08794314 12.59264471 +Pt 4.23313907 4.09275961 12.58269771 +Pt 7.06398213 4.08883479 12.60470515 +Pt 2.82118666 6.54638729 12.59284708 +Pt 5.64586917 6.54569743 12.60707971 +Pt 8.47676259 6.54519369 12.58565411 +Pt -0.00608677 -0.0145313 14.95114602 +Pt 2.82117997 0.00046449 14.94068859 +Pt 5.6384787 -0.01706278 14.9053656 +Pt 1.42030023 2.45650169 14.9506445 +Pt 4.17646903 2.45087949 14.90240306 +Pt 7.13575384 2.41359763 15.01019037 +Pt 2.79959861 4.91709859 14.91591454 +Pt 5.62392472 4.95766536 14.90457556 +Pt 8.492019 4.92607334 14.90551635 +N 6.13054717 2.99468378 16.66750337 +H 5.74946235 2.2518419 17.24558161 +H 6.58574662 3.69285973 17.24741586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1830, +label = "CN=[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.38029e-08,'m^2/(molecule*s)'), n=0.72423, Ea=(199.32,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02689, dn = +|- 0.00341886, dEa = +|- 0.0215319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02690394 1.67741575 12.68503319 +Pt 2.87395086 1.68959039 12.67361498 +Pt 5.68154339 1.66058799 12.63925585 +Pt 1.41928214 4.10065452 12.57807605 +Pt 4.26286102 4.08775737 12.59394644 +Pt 7.09628637 4.07916351 12.60499403 +Pt 2.85843596 6.56084068 12.58814762 +Pt 5.66184209 6.62032284 12.57854549 +Pt 8.51014633 6.56812119 12.61001026 +Pt 0.115233 -0.0220763 15.03928068 +Pt 2.84089856 0.02375059 14.94222664 +Pt 5.62465846 -0.06745501 14.88637968 +Pt 1.41457717 2.50464333 14.93673164 +Pt 4.1929972 2.47090996 15.09965731 +Pt 7.04800815 2.62099392 15.29985265 +Pt 2.84075082 4.89176733 14.8717889 +Pt 5.70802316 5.0098424 14.79675495 +Pt 8.50468177 4.92373166 14.9151048 +N 5.43430594 2.68016695 16.7040422 +C 5.2674558 3.73583823 17.71273088 +H 6.17398377 3.79493047 18.32535373 +H 5.07420689 4.7183345 17.27475472 +H 4.42114214 3.46242166 18.35417852 +N 7.05939726 0.66777342 16.12043398 +C 6.78660433 0.64354931 17.48385612 +H 7.5642513 1.08495872 18.11186837 +H 6.36920803 -0.29215151 17.85622517 +H 5.8490706 1.58430663 17.36683052 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1831, +label = "NO[Pt] + [Pt]C#N <=> NOC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47449e-05,'m^2/(molecule*s)'), n=0.310423, Ea=(120.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04396, dn = +|- 0.00554314, dEa = +|- 0.0349106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,T} +7 *2 C u0 p0 c0 {6,T} {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 *2 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02206784 1.60953645 12.57413548 +Pt 2.81651478 1.61993327 12.64386887 +Pt 5.61853873 1.62247614 12.60481532 +Pt 1.3789847 4.06333808 12.58781459 +Pt 4.21457704 4.06442646 12.617135 +Pt 7.03574489 4.07406683 12.60663108 +Pt 2.79883316 6.52676541 12.58400091 +Pt 5.63004146 6.48502073 12.64487131 +Pt 8.45898515 6.52356322 12.5926827 +Pt -0.10134188 -0.00937574 14.92978129 +Pt 2.74008409 -0.03125848 14.94565903 +Pt 5.57728191 -0.03722833 14.91830614 +Pt 1.30141007 2.42169399 14.94110293 +Pt 4.08307175 2.36813598 15.00369742 +Pt 7.03572485 2.39412606 14.87534495 +Pt 2.71296168 4.89481373 14.89046391 +Pt 5.58093289 4.9339537 15.03051011 +Pt 8.42821816 4.88467379 14.91172228 +O 6.768488 4.55711961 18.11130617 +N 7.5020654 3.5770843 18.48017127 +H 7.12011536 2.92737034 19.17011025 +H 8.22146044 3.23050771 17.83471279 +N 4.62212036 2.94029997 17.12002558 +C 5.21167061 3.88828905 16.66091267 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1832, +label = "CCC(=O)[Pt] + O=C[Pt] <=> CCC(=O)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4613e-15,'m^2/(molecule*s)'), n=0.289245, Ea=(156.319,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01502, dn = +|- 0.00192135, dEa = +|- 0.0121006 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *2 C u0 p0 c0 {5,D} {6,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *1 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03295587 1.58996573 12.61583244 +Pt 2.86939714 1.63594491 12.64085293 +Pt 5.66965247 1.63628328 12.60154243 +Pt 1.44030095 4.08276286 12.62190129 +Pt 4.25618955 4.08956514 12.59715753 +Pt 7.08358467 4.0848233 12.60505176 +Pt 2.83773691 6.52728051 12.58454199 +Pt 5.67110116 6.51712201 12.63370751 +Pt 8.49817646 6.5243991 12.58116898 +Pt 0.03091137 0.0140805 14.96399509 +Pt 2.85038523 -0.04180273 14.92370542 +Pt 5.65167008 -0.0148388 14.87524982 +Pt 1.43968585 2.45605159 14.94436267 +Pt 4.2494262 2.41991185 14.97336542 +Pt 7.14918458 2.42144256 14.89482228 +Pt 2.85058794 4.91663465 14.997535 +Pt 5.73272327 4.80908076 15.01604961 +Pt 8.52591238 4.88721507 14.92995687 +O 4.73107115 3.07487354 17.02510593 +C 6.01737714 4.82055716 18.08612489 +C 5.36607847 4.73108061 19.47637874 +C 5.13301015 4.293758 16.95625392 +H 6.289603 5.85208415 17.85490658 +H 6.92885938 4.21180425 18.0536667 +H 4.97471935 3.73043089 19.66699054 +H 6.10850033 4.95945931 20.24273731 +H 4.55665482 5.4563841 19.57549085 +O 3.92955575 6.66070383 16.98940969 +C 3.59787435 5.42238609 16.84430391 +H 2.99049255 4.9751855 17.64879632 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1833, +label = "CC=[Pt] + [Pt] <=> CC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.5535e-10,'m^2/(molecule*s)'), n=0.529416, Ea=(56.2968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04335, dn = +|- 0.00546723, dEa = +|- 0.0344325 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {4,D} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02719348 1.6515966 12.64187242 +Pt 2.81059235 1.6478428 12.59580876 +Pt 5.64938774 1.65952137 12.61204964 +Pt 1.40078638 4.11134742 12.58365171 +Pt 4.23609848 4.1257154 12.58767586 +Pt 7.06271497 4.10424521 12.61894063 +Pt 2.82037254 6.57836497 12.64244273 +Pt 5.61019537 6.59162257 12.67144698 +Pt 8.48870936 6.57521708 12.62348599 +Pt -0.00920727 0.03898082 15.22323353 +Pt 2.84735817 0.06164372 14.98969092 +Pt 5.5947776 0.04409684 15.0354371 +Pt 1.40734352 2.5351626 14.91407921 +Pt 4.17513247 2.53410587 14.89737713 +Pt 7.04426402 2.56824171 15.02452171 +Pt 2.79049877 4.9279058 14.91426128 +Pt 5.63519449 4.92187044 14.94997997 +Pt 8.47537454 4.95749732 14.91868323 +C 6.34329094 1.34965546 17.72829841 +C 6.77296681 1.05360305 16.30656476 +H 7.11975637 1.89594741 18.26512948 +H 5.45126792 1.97638962 17.6862216 +H 6.10268073 0.43867381 18.27972184 +H 7.99621975 0.26560649 16.75941746 +H 1.51900637 -0.57990028 15.95525498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1834, +label = "C=CC=[Pt] + CO[Pt] <=> C=CC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47044e-18,'m^2/(molecule*s)'), n=2.24179, Ea=(56.7979,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01629, dn = +|- 0.00208183, dEa = +|- 0.0131113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {6,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00508281 1.62094845 12.58023783 +Pt 2.82546255 1.60614224 12.61232902 +Pt 5.66469657 1.62956833 12.58533812 +Pt 1.41987343 4.07989913 12.56789927 +Pt 4.26592056 4.09962876 12.61503022 +Pt 7.06717265 4.08645234 12.621611 +Pt 2.8344865 6.53519985 12.57720162 +Pt 5.68542085 6.50899916 12.6952443 +Pt 8.48043196 6.54223789 12.62834338 +Pt -0.01855052 -0.00359744 14.91220384 +Pt 2.83716314 0.01819606 15.05825739 +Pt 5.68632339 -0.00794562 14.90911857 +Pt 1.40602836 2.46597235 14.91032059 +Pt 4.23852863 2.43985961 14.87526114 +Pt 7.10263537 2.41856109 14.90602875 +Pt 2.81242271 4.90193793 14.90617378 +Pt 5.66202954 4.86659985 15.11205153 +Pt 8.5311172 4.88508962 14.89238927 +C 4.80411131 3.76089585 17.79365482 +C 5.10345109 2.77487772 18.66749549 +C 5.8348872 4.42822929 17.02412997 +H 3.76721603 4.01688465 17.59789215 +H 4.32543215 2.20409993 19.15958889 +H 6.13037463 2.47426067 18.84807891 +H 6.85540784 4.26555755 17.37952758 +O 2.96852087 0.0603314 17.14048 +C 1.88860075 -0.31301294 17.86267536 +H 2.09677334 -0.23592035 18.93968348 +H 0.93226409 0.16498335 17.58775325 +H 1.63100006 -1.4495836 17.66742778 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1835, +label = "CC=[Pt] + [Pt]N=C <=> CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.826e-16,'m^2/(molecule*s)'), n=2.54237, Ea=(86.981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01105, dn = +|- 0.0014162, dEa = +|- 0.00891921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00270239 1.64793973 12.60854304 +Pt 2.87928296 1.64063437 12.62733477 +Pt 5.67010318 1.66580675 12.65494956 +Pt 1.4114972 4.08595282 12.57250517 +Pt 4.26311056 4.08981572 12.61656057 +Pt 7.06765172 4.08533563 12.6532401 +Pt 2.83946409 6.5622935 12.57279436 +Pt 5.69187161 6.51316947 12.62941762 +Pt 8.50556642 6.54619471 12.58632476 +Pt 0.05963287 -0.0328572 14.90429389 +Pt 2.85500451 0.0107556 14.95885831 +Pt 5.65163453 0.02507609 14.91033412 +Pt 1.49626657 2.45294196 14.90017428 +Pt 4.23411734 2.50952502 15.13015178 +Pt 7.2598879 2.37432709 14.99326923 +Pt 2.7629885 4.96849303 14.84769574 +Pt 5.623713 4.92150062 15.12715114 +Pt 8.48949377 4.94092253 14.90507552 +C 3.95297428 4.28182432 17.7232091 +C 4.81289992 3.78029499 16.60122852 +H 3.05678153 4.81838593 17.37813321 +H 3.62213575 3.43944222 18.34320245 +H 4.53309325 4.96708388 18.35360272 +H 5.91594435 3.15334288 17.04406037 +N 7.05440521 2.53118414 16.99367935 +C 7.79266533 2.23429328 17.98173041 +H 8.76110628 1.74951908 17.84901708 +H 7.4591678 2.466645 18.9946546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1836, +label = "ON[Pt] + OC#[Pt] <=> ON=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.36416e-17,'m^2/(molecule*s)'), n=2.71088, Ea=(153.894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01204, dn = +|- 0.00154205, dEa = +|- 0.00971179 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {8,S} +7 *3 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02185035 1.63873713 12.63543821 +Pt 2.82564667 1.64084195 12.57319903 +Pt 5.66962962 1.65919308 12.62801316 +Pt 1.43351523 4.09491919 12.58268134 +Pt 4.25087811 4.09159366 12.63597133 +Pt 7.08846635 4.12611594 12.59282839 +Pt 2.79477286 6.56671294 12.66404294 +Pt 5.62947972 6.49726945 12.63383462 +Pt 8.51739721 6.58376949 12.6037241 +Pt 0.01709398 -0.00578268 14.96719436 +Pt 2.76901916 -0.0461447 14.86902438 +Pt 5.71770361 0.13334882 15.19300108 +Pt 1.4350491 2.4748975 14.91987128 +Pt 4.11167562 2.37684863 14.95288107 +Pt 7.24594164 2.54972393 14.92195708 +Pt 2.87160433 4.93170227 14.95103988 +Pt 5.68582278 4.86632536 15.12050146 +Pt 8.62486336 5.01506027 14.87351827 +O 7.18087387 3.93809376 17.60039257 +N 6.38631692 3.46860026 16.560479 +H 5.61703032 2.47230529 16.89091633 +H 7.90853188 4.45583727 17.17478392 +O 4.17349572 0.76703678 17.56120969 +C 4.89101639 1.34996391 16.57550309 +H 3.82067081 1.44218557 18.16858171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1837, +label = "ON[Pt] + N=[Pt] <=> N[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.34408e-12,'m^2/(molecule*s)'), n=1.12362, Ea=(86.4758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01149, dn = +|- 0.00147202, dEa = +|- 0.00927077 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01831809 1.60509103 12.65453513 +Pt 2.83476368 1.60781702 12.5789123 +Pt 5.68598221 1.60546304 12.65010346 +Pt 1.4188497 4.05250288 12.58525806 +Pt 4.24948683 4.05438822 12.58809452 +Pt 7.07846598 4.04961061 12.5847576 +Pt 2.83706622 6.51997976 12.60414222 +Pt 5.64900116 6.53705994 12.62848104 +Pt 8.50923266 6.5376789 12.61976459 +Pt 0.07433438 -0.10267686 15.06822872 +Pt 2.83572957 -0.06825498 14.931427 +Pt 5.59379266 -0.12444865 15.03578861 +Pt 1.43608261 2.37669611 14.90313333 +Pt 4.24772223 2.37663519 14.90482652 +Pt 7.07731439 2.44288539 15.06369959 +Pt 2.83812346 4.77505529 14.90782158 +Pt 5.68511653 4.83860705 14.90273077 +Pt 8.4783255 4.83057189 14.89134849 +O 6.30566487 1.81962647 17.81656089 +N 7.23981159 2.56910755 17.10460582 +H 7.00938665 3.52353628 17.40078127 +H 6.50993079 0.89587587 17.54092504 +N 11.32418002 6.7814372 16.32590804 +H 11.34792376 5.98967995 16.98163583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1838, +label = "[Pt]N=C + ON[Pt] <=> ON=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.9714e-14,'m^2/(molecule*s)'), n=1.41907, Ea=(-1.59583,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02976, dn = +|- 0.00377806, dEa = +|- 0.0237941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03459037 1.64197803 12.63309979 +Pt 2.79911939 1.63748492 12.58882631 +Pt 5.65246933 1.64210536 12.61887895 +Pt 1.40695408 4.04273067 12.66899059 +Pt 4.22312732 4.08884577 12.59481113 +Pt 7.05717401 4.07223026 12.62245155 +Pt 2.85606512 6.54874375 12.66841391 +Pt 5.63522423 6.54470428 12.58855561 +Pt 8.51598936 6.51372961 12.54725315 +Pt -0.04833885 0.02108659 15.06074561 +Pt 2.86376055 -0.04150662 14.83416681 +Pt 5.60351913 -0.01780072 14.91832845 +Pt 1.34989765 2.45096764 15.06503302 +Pt 4.1465404 2.45870125 14.89839055 +Pt 6.89454171 2.52865823 15.02651921 +Pt 2.78054079 4.90991326 14.96139002 +Pt 5.58819328 4.95025957 14.90220778 +Pt 8.45601773 4.92674874 14.92416646 +N 7.03915629 2.40817861 17.03978763 +C 6.24727743 2.76260542 17.96468183 +H 5.2895679 3.24815273 17.77478643 +H 6.53421992 2.57794423 19.00225245 +O 1.52685329 0.72754418 17.57187623 +N 0.67083112 1.22169389 16.59453881 +H -0.31558774 1.7831468 17.10406127 +H 2.2705665 0.28707763 17.08610386 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1839, +label = "O=C=C[Pt] + O[Pt] <=> O=C=C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33657e-13,'m^2/(molecule*s)'), n=1.4824, Ea=(34.1114,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00972, dn = +|- 0.00124628, dEa = +|- 0.00784904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01149146 1.64825878 12.61833927 +Pt 2.79673613 1.65201111 12.59258211 +Pt 5.66220543 1.64911697 12.61589737 +Pt 1.39490391 4.08617611 12.61864059 +Pt 4.24127622 4.10529435 12.61838916 +Pt 7.06091241 4.09594654 12.61587101 +Pt 2.80870554 6.54903634 12.58991429 +Pt 5.64153662 6.53056432 12.61615637 +Pt 8.48021987 6.52802699 12.61770634 +Pt -0.06596831 0.02012037 14.91306916 +Pt 2.80116376 0.03703404 14.90943107 +Pt 5.61581452 0.02037459 14.93175456 +Pt 1.44412667 2.42659247 15.06321128 +Pt 4.18968485 2.44612636 14.90775452 +Pt 7.01279748 2.44480253 14.99382737 +Pt 2.77059186 4.93880571 14.91319096 +Pt 5.55152556 4.95838908 14.97205937 +Pt 8.46279924 4.95126022 15.00253386 +O 9.62608356 2.51936869 17.99467374 +C 7.98653647 3.55105928 16.43865421 +C 9.13383302 2.85472024 16.96089254 +H 6.94600919 4.13865692 17.03884513 +O 5.80854745 4.71348938 17.09256245 +H 5.90669528 5.59090236 17.49965592 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1840, +label = "CCC=[Pt] + NC#[Pt] <=> NC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77013e-13,'m^2/(molecule*s)'), n=1.52739, Ea=(205.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01472, dn = +|- 0.00188302, dEa = +|- 0.0118592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03237504 1.66794125 12.64910097 +Pt 2.80790191 1.61265317 12.61417128 +Pt 5.67798475 1.6617134 12.61629737 +Pt 1.43592637 4.09168007 12.56388508 +Pt 4.26022388 4.11698077 12.59539425 +Pt 7.07300242 4.09850865 12.61985581 +Pt 2.83276332 6.55889175 12.59173205 +Pt 5.66807032 6.55218021 12.66192644 +Pt 8.47729951 6.58118749 12.61282826 +Pt -0.01036276 0.04368981 14.93629543 +Pt 2.83040068 0.05084829 15.14338849 +Pt 5.70430381 0.0533396 14.92420173 +Pt 1.41642505 2.50466435 14.93275187 +Pt 4.20757895 2.46773313 14.85553444 +Pt 7.08888151 2.53127417 15.16530346 +Pt 2.85408606 4.9448956 14.92256888 +Pt 5.67552995 4.89730318 15.03073381 +Pt 8.58914084 4.95601715 14.82487711 +C 7.25050406 4.42811015 17.63271586 +C 7.07046199 4.08258683 19.10609427 +C 6.33717 3.79211606 16.69034763 +H 8.30268152 4.42847447 17.31784466 +H 7.09003412 5.69701685 17.49451001 +H 7.33343444 3.03880066 19.30917974 +H 6.03214489 4.23132531 19.41732877 +H 7.70722238 4.71268626 19.73452197 +H 5.45431466 3.36184049 17.17223035 +N 2.78415333 0.72927226 17.97456559 +C 2.83600067 -0.1976885 17.04504681 +H 2.77856958 0.48733926 18.9583544 +H 2.72224562 1.72019336 17.7375285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1841, +label = "C=C=[Pt] + OC#[Pt] <=> C$[Pt] + OCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.90475e-09,'m^2/(molecule*s)'), n=0.866876, Ea=(207.196,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03246, dn = +|- 0.0041157, dEa = +|- 0.0259206 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,Q} +9 *6 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01834281 1.62310347 12.62218271 +Pt 2.86146528 1.63965146 12.61819346 +Pt 5.67137045 1.63063149 12.60150987 +Pt 1.43203444 4.09398152 12.58362805 +Pt 4.26753153 4.08933016 12.63340559 +Pt 7.07985098 4.10271593 12.61832401 +Pt 2.85238742 6.55313272 12.6390524 +Pt 5.639515 6.52115832 12.70105727 +Pt 8.51267862 6.55374956 12.61632866 +Pt 0.09121053 -0.01255424 15.22166092 +Pt 2.83430457 0.00593716 14.93452421 +Pt 5.60760608 -0.049768 15.04876279 +Pt 1.48212259 2.47832526 14.90366785 +Pt 4.22879768 2.43697954 15.05315559 +Pt 7.16265271 2.50880306 14.91873823 +Pt 2.83421083 4.90088597 14.91921348 +Pt 5.6875327 4.97852001 15.17190844 +Pt 8.53684529 4.9226068 14.90501474 +C 5.98970052 2.86481656 17.55596678 +C 5.68123022 3.23746226 16.17615935 +H 5.15067429 2.6974095 18.23151388 +H 6.82385982 3.39569869 18.00695943 +O 6.68370981 1.28514906 17.52759761 +C 7.02184002 0.86624731 16.04798744 +H 5.99137212 0.64668125 17.8013843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1842, +label = "[Pt]C=CC#[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.50932e-20,'m^2/(molecule*s)'), n=2.31706, Ea=(39.1135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0317, dn = +|- 0.00402024, dEa = +|- 0.0253193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02501815 1.64043069 12.61727881 +Pt 2.8294426 1.61300228 12.60200461 +Pt 5.66634008 1.66149701 12.63256913 +Pt 1.43421444 4.08879414 12.57022521 +Pt 4.27680787 4.08626799 12.63253692 +Pt 7.08423078 4.09344019 12.62808025 +Pt 2.84639695 6.54197317 12.56954136 +Pt 5.69773875 6.51928308 12.6947366 +Pt 8.48319978 6.56258595 12.62122702 +Pt 0.02438685 -0.0029312 14.91937583 +Pt 2.83759317 -0.03949561 15.19835721 +Pt 5.73684324 0.00318306 14.88466429 +Pt 1.42685468 2.45023248 14.87647943 +Pt 4.21262944 2.43325243 14.94164784 +Pt 7.1722454 2.50907481 15.09058383 +Pt 2.87968658 4.93894369 14.90199454 +Pt 5.75919051 4.89079945 15.15044003 +Pt 8.60890941 4.94170371 14.87456653 +C 5.51471292 2.96197562 17.51554074 +C 6.4859564 3.68098372 16.69650704 +C 4.48079216 2.44480582 16.81524595 +H 5.6512658 2.84951637 18.58885622 +H 7.29029909 4.15186404 17.26307317 +O 3.89428583 -0.80099341 17.82755135 +C 1.74090918 0.29799441 18.06906458 +C 3.02939417 0.14985415 17.28030788 +H 1.15147308 1.13861121 17.70246146 +H 1.97050605 0.46833151 19.1304063 +H 1.13291741 -0.60766559 17.97659611 +H 3.61203874 1.19078153 17.27377773 +H 3.50166278 -1.1702615 18.63489014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1843, +label = "OC=[Pt] + OO[Pt] <=> OC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23841e-18,'m^2/(molecule*s)'), n=2.3677, Ea=(79.8838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01538, dn = +|- 0.00196598, dEa = +|- 0.0123817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00105878 1.65158914 12.65544725 +Pt 2.82522535 1.64062485 12.60287259 +Pt 5.6911585 1.64215949 12.62357896 +Pt 1.42370422 4.07652748 12.61108254 +Pt 4.25859684 4.08597686 12.59321213 +Pt 7.08662713 4.06061514 12.64325603 +Pt 2.84136179 6.54184169 12.58148531 +Pt 5.67297661 6.53427258 12.58325325 +Pt 8.50386235 6.53966923 12.56960736 +Pt 0.01885264 -0.02808956 14.90607952 +Pt 2.85175028 -0.01569207 14.91109492 +Pt 5.66349153 -0.01492017 14.9112349 +Pt 1.45525202 2.46751757 14.96924815 +Pt 4.25918025 2.45377268 14.90471353 +Pt 7.03820504 2.4574121 15.15816866 +Pt 2.85861406 4.92575743 14.90676087 +Pt 5.66897243 4.92303498 14.92813108 +Pt 8.50564451 4.94156068 14.90764202 +O 6.233369 2.25867428 17.86538725 +C 7.24865544 2.35460006 17.046716 +H 8.72062933 2.40422435 17.31825882 +H 6.53429756 2.21359883 18.79315863 +O 10.44212633 1.41241606 17.93403358 +O 9.82756801 2.52414248 17.1812682 +H 10.44816 0.69924209 17.2554623 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1844, +label = "CC=[Pt] + [Pt]C=N <=> N=C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01254e-12,'m^2/(molecule*s)'), n=1.37222, Ea=(113.889,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00656, dn = +|- 0.000842121, dEa = +|- 0.00530365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {11,S} +10 *3 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00427535 1.63182794 12.57032459 +Pt 2.8496265 1.6454774 12.62565826 +Pt 5.64665204 1.63944808 12.62559626 +Pt 1.41408293 4.0833676 12.58164558 +Pt 4.26654786 4.07848487 12.66139559 +Pt 7.06231646 4.09322469 12.62982803 +Pt 2.82864491 6.53561686 12.58253993 +Pt 5.66137112 6.50535402 12.63822538 +Pt 8.49037384 6.53677234 12.59531468 +Pt -0.01493231 0.01767915 14.90194008 +Pt 2.82531864 -0.00103164 14.91564642 +Pt 5.67136816 -0.02965905 14.91584406 +Pt 1.3958693 2.44493767 14.91778758 +Pt 4.2364575 2.40311631 15.09775446 +Pt 7.10093562 2.43419959 14.89594478 +Pt 2.81518186 4.89786164 14.89555221 +Pt 5.65924889 4.92246379 15.14079077 +Pt 8.51012074 4.8964766 14.91607793 +C 4.91935227 5.65370432 18.03993481 +C 5.70723958 4.79869674 17.09699082 +H 5.40530322 6.63760101 18.10036584 +H 3.89646273 5.82559606 17.7019231 +H 4.91250476 5.22087871 19.0459061 +H 6.62503631 4.36734976 17.50773325 +N 4.08192684 1.82390829 18.09601595 +C 4.37425672 2.4649397 17.07616202 +H 4.96585181 3.49654743 17.26126837 +H 3.5938186 0.93574506 17.97614531 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1845, +label = "CC(C)[Pt] + CO[Pt] <=> CC(C)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48059e-15,'m^2/(molecule*s)'), n=0.691199, Ea=(55.3563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03383, dn = +|- 0.00428621, dEa = +|- 0.0269944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03202547 1.65358501 12.62236417 +Pt 2.81932192 1.63988249 12.57545404 +Pt 5.67652238 1.64035258 12.66290774 +Pt 1.39763943 4.09559471 12.58390554 +Pt 4.24018788 4.09213823 12.57223683 +Pt 7.06257426 4.0596193 12.64086433 +Pt 2.81464714 6.55316019 12.60388115 +Pt 5.66187514 6.54453527 12.56904954 +Pt 8.50487575 6.55865442 12.62786526 +Pt -0.0093299 0.024661 14.88121265 +Pt 2.77703339 0.02927404 14.92005709 +Pt 5.60911229 -0.01852865 14.99456032 +Pt 1.3956001 2.47318591 14.89594683 +Pt 4.19698118 2.48090451 14.88626267 +Pt 7.03955147 2.55444392 15.1965837 +Pt 2.80881781 4.9036405 14.88547025 +Pt 5.61600043 4.96140498 14.90510293 +Pt 8.45253242 4.91740258 14.9168134 +C 8.27641745 2.41397442 17.98060121 +C 5.95857365 3.38282134 17.94043129 +C 6.96386336 2.49674071 17.23840733 +H 8.09308611 2.09604942 19.01711601 +H 8.74655423 3.40651363 18.0355387 +H 8.9871543 1.7221398 17.52837097 +H 4.94963628 3.28491848 17.53566239 +H 5.93095873 3.13452463 19.00999802 +H 6.25459091 4.44033555 17.8614848 +H 6.37505406 1.25720699 17.17999159 +O 5.74762473 0.21934096 17.15636205 +C 6.34705946 -0.78399129 17.99460166 +H 7.4103269 -0.91640807 17.7642752 +H 6.2228979 -0.48302246 19.04011901 +H 5.82581603 -1.72813104 17.82768048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1846, +label = "CN[Pt] + CN[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2498e-08,'m^2/(molecule*s)'), n=0.622216, Ea=(76.4122,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01768, dn = +|- 0.00225744, dEa = +|- 0.0142173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *6 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} {14,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03831278 1.62939204 12.65993143 +Pt 2.78730479 1.60533849 12.55324507 +Pt 5.66542576 1.62158386 12.61775897 +Pt 1.43092196 4.07142976 12.57920305 +Pt 4.25589797 4.09450894 12.592528 +Pt 7.08473095 4.08749125 12.59165225 +Pt 2.8159783 6.54287313 12.64064183 +Pt 5.65367046 6.48110574 12.65641099 +Pt 8.51348864 6.55963996 12.61371083 +Pt 0.04259924 -0.01815877 14.95389749 +Pt 2.82259954 0.00649048 14.92062068 +Pt 5.69388608 0.01749255 15.06604615 +Pt 1.42255064 2.45507944 14.94281355 +Pt 4.15435301 2.42908455 14.79874277 +Pt 7.1212456 2.47719328 14.98044154 +Pt 2.85610338 4.89204956 14.92910069 +Pt 5.70828207 4.90264952 15.08686641 +Pt 8.5726815 4.93439667 14.85473058 +N 6.35615127 3.55755092 16.67416852 +C 5.55229781 2.90362982 17.62670691 +H 5.79100194 3.17560436 18.65745986 +H 4.48334834 2.94693936 17.40301683 +H 5.71842621 1.59110754 17.45834839 +H 7.18948585 3.95027769 17.106075 +N 5.77115981 0.26676146 17.14192596 +C 4.79249261 -0.43902234 17.9922052 +H 4.97984288 -0.19967531 19.04543689 +H 3.78372555 -0.12203634 17.72377691 +H 4.86906995 -1.52220786 17.85712122 +H 6.71233902 -0.01713267 17.42266882 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1847, +label = "CN[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03464e-14,'m^2/(molecule*s)'), n=1.61391, Ea=(46.2757,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0165, dn = +|- 0.00210857, dEa = +|- 0.0132797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0158347 1.61507439 12.69063757 +Pt 2.84210868 1.6146875 12.5821218 +Pt 5.69276355 1.62703764 12.63112712 +Pt 1.42932653 4.06332714 12.58071181 +Pt 4.2640273 4.06746045 12.58888648 +Pt 7.09589408 4.05486041 12.60684995 +Pt 2.85510677 6.52414467 12.6126637 +Pt 5.65866517 6.53811658 12.61603754 +Pt 8.50455348 6.52175929 12.56741868 +Pt 0.09051901 -0.09907491 15.00254474 +Pt 2.90551089 -0.04699032 14.92023103 +Pt 5.6776946 -0.06787678 14.89417374 +Pt 1.49137533 2.41929857 14.91896067 +Pt 4.26021904 2.40333539 14.90987903 +Pt 7.13323203 2.39873598 15.08006911 +Pt 2.86349795 4.83769642 14.91458585 +Pt 5.71380199 4.84852142 14.89774529 +Pt 8.55296194 4.8776048 14.90144875 +N 7.02918671 2.62265159 17.06695324 +C 6.81586756 1.6039155 17.97754351 +H 6.98695565 1.89283106 19.01615482 +H 5.88652536 1.05396698 17.80733196 +H 7.67442236 0.72314841 17.69712438 +H 7.65898575 3.34735206 17.40386713 +O 0.06911671 -0.14020029 17.12613118 +H -0.26072876 -1.02557129 17.36018589 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1848, +label = "[Pt]#CCC#[Pt] + [Pt]C=N <=> N=C=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.32825e-07,'m^2/(molecule*s)'), n=0.510404, Ea=(113.856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01653, dn = +|- 0.00211262, dEa = +|- 0.0133053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,T} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {7,T} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,D} {11,S} +10 *3 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02069993 1.61004609 12.6706132 +Pt 2.86316677 1.62652808 12.61061959 +Pt 5.69163196 1.62173115 12.70155256 +Pt 1.40824482 4.05470651 12.55796432 +Pt 4.266489 4.05788792 12.58201669 +Pt 7.08965942 4.05370101 12.6142537 +Pt 2.82328371 6.53330308 12.59876873 +Pt 5.67498657 6.53640986 12.60783134 +Pt 8.54212252 6.55948483 12.6450758 +Pt 0.06985908 -0.10053438 14.95518671 +Pt 2.85705028 -0.02929863 14.94091442 +Pt 5.67968235 -0.07586972 15.16619142 +Pt 1.43988698 2.40429594 14.9059636 +Pt 4.1782671 2.3830172 15.05993735 +Pt 7.14260739 2.45560785 15.19979236 +Pt 2.79822009 4.82221269 14.81903579 +Pt 5.69806137 4.94613877 14.93594313 +Pt 8.53731467 4.8913199 14.89484299 +C 5.85120006 3.3000061 17.56100084 +C 5.40736897 3.44236799 16.14110491 +C 7.04694091 2.44115008 17.19400235 +H 5.13135636 2.82013438 18.23326162 +H 6.18281687 4.24946491 17.99788379 +N 7.86630628 -0.50211426 17.00883002 +C 6.70037088 0.0402747 16.8634561 +H 6.61361025 1.06480869 17.52464583 +H 8.46064114 -0.13436087 17.75254075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1849, +label = "CC=[Pt] + NN[Pt] <=> CC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28345e-19,'m^2/(molecule*s)'), n=2.53083, Ea=(73.1993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01185, dn = +|- 0.00151803, dEa = +|- 0.0095605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00244096 1.64142522 12.60742072 +Pt 2.87645763 1.63377045 12.63281036 +Pt 5.66845308 1.65534999 12.65468717 +Pt 1.40980961 4.07687255 12.57526705 +Pt 4.26147306 4.08148619 12.61427145 +Pt 7.06890621 4.08141717 12.64625917 +Pt 2.83958212 6.55308528 12.5749015 +Pt 5.69011083 6.50642189 12.6294397 +Pt 8.50302434 6.53710017 12.58421431 +Pt 0.06213303 -0.04717209 14.90661825 +Pt 2.85937629 -0.00641565 14.95717781 +Pt 5.65321282 -0.0008607 14.90992175 +Pt 1.49474983 2.43795682 14.91490973 +Pt 4.23833107 2.48676093 15.12631381 +Pt 7.25629101 2.35319725 14.9750234 +Pt 2.76962502 4.94637286 14.84995053 +Pt 5.64074412 4.90892191 15.11118675 +Pt 8.4966651 4.9181995 14.91368116 +C 4.04362406 4.23975167 17.74645917 +C 4.8543773 3.76305907 16.573103 +H 3.11122734 4.73111215 17.44113373 +H 3.78180251 3.38763622 18.38562402 +H 4.62727985 4.95599029 18.33788664 +H 5.91410208 3.12843287 17.00552072 +N 7.20653752 1.35557857 17.86414142 +N 7.08015214 2.51307856 17.08028909 +H 7.09605281 1.55672009 18.85625706 +H 6.53364017 0.66280243 17.54097145 +H 7.74328923 3.20567187 17.44060327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1850, +label = "O=[Pt] + vacantX <=> O=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22244e-06,'m^2/(molecule*s)'), n=0.01795, Ea=(54.0613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0037, dn = +|- 0.000475229, dEa = +|- 0.00299298 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 *3 X u0 p0 c0 +products: +1 *2 O u0 p2 c0 {3,D} +2 *1 X u0 p0 c0 +3 *3 X u0 p0 c0 {1,D} + +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01863129 1.64177679 12.63755336 +Pt 2.8452386 1.64270158 12.63742479 +Pt 5.66026168 1.63240744 12.60997333 +Pt 1.4138051 4.07791917 12.5893252 +Pt 4.24392028 4.06924022 12.60706035 +Pt 7.07722978 4.06824869 12.60691679 +Pt 2.82953934 6.52926214 12.59301042 +Pt 5.66105691 6.53889599 12.56424303 +Pt 8.49201243 6.52902007 12.59263395 +Pt 0.01565201 -0.05622098 14.92457485 +Pt 2.80959894 -0.0547513 14.92434135 +Pt 5.65891514 -0.09446552 14.91514795 +Pt 1.41160684 2.41592764 14.92504825 +Pt 4.17190401 2.39225831 15.02501373 +Pt 7.14541682 2.38876822 15.02553485 +Pt 2.82511792 4.86784954 14.91827382 +Pt 5.65980058 4.92297717 14.8823026 +Pt 8.49203593 4.86695085 14.91851718 +O 5.65777785 2.15949195 16.33422788 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1851, +label = "OCO[Pt] + O=[Pt] <=> OO[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92582e-12,'m^2/(molecule*s)'), n=1.24502, Ea=(185.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03985, dn = +|- 0.00503466, dEa = +|- 0.0317081 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {8,S} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01459967 1.6626972 12.57862768 +Pt 2.84887014 1.64533738 12.60310031 +Pt 5.68378464 1.65252379 12.58529504 +Pt 1.4269714 4.10351884 12.56580458 +Pt 4.27370405 4.11554297 12.59011623 +Pt 7.07347127 4.12091789 12.63558607 +Pt 2.85458001 6.55537474 12.56806775 +Pt 5.70288974 6.56561611 12.64825655 +Pt 8.50545767 6.56080616 12.61715824 +Pt 0.01331557 0.06493194 14.88261305 +Pt 2.87924422 0.04138265 15.00490979 +Pt 5.73704699 0.03890955 14.89220036 +Pt 1.45114517 2.50617285 14.90364349 +Pt 4.2973447 2.49833618 14.88758938 +Pt 7.13023846 2.48198803 14.93278263 +Pt 2.85191226 4.9417412 14.88943465 +Pt 5.70599864 4.92392553 14.99419778 +Pt 8.56669512 4.92305505 14.92094239 +O 7.87734428 6.57126019 17.77684183 +O 5.31873354 5.41716136 17.17398073 +C 6.09096645 5.23685231 18.12576559 +H 6.81599978 4.41794678 18.14569671 +H 5.93742102 5.82009079 19.03576298 +H 8.4765613 6.11399526 17.13169443 +O 3.14178549 0.367188 17.0132478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1852, +label = "[Pt]CCC=[Pt] + O=CC=[Pt] <=> [Pt]CCC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46702e-05,'m^2/(molecule*s)'), n=-0.328718, Ea=(184.35,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0326, dn = +|- 0.00413353, dEa = +|- 0.0260329 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02594522 1.64906962 12.59948976 +Pt 2.83954698 1.62747399 12.57875598 +Pt 5.68521959 1.6071133 12.69646142 +Pt 1.36937998 4.08016932 12.55124725 +Pt 4.27057623 4.06654669 12.60469065 +Pt 7.01644535 4.08131913 12.70827579 +Pt 2.83348036 6.53714 12.59552317 +Pt 5.6771078 6.51627338 12.63500246 +Pt 8.52568636 6.55036789 12.63419241 +Pt 0.02910011 0.07847036 14.89912175 +Pt 2.88126884 -0.01290096 14.91965074 +Pt 5.75434981 -0.11648495 15.2295338 +Pt 1.42633838 2.43435032 14.87338216 +Pt 4.25202358 2.37794681 14.9324696 +Pt 7.05342055 2.52681556 15.16859609 +Pt 2.77395819 4.77778669 14.78834474 +Pt 5.52924782 4.9468306 15.26196199 +Pt 8.44882925 4.89420526 14.91925247 +C 7.30252632 0.82933286 17.6809295 +C 7.36728485 2.30302588 17.23074504 +C 7.34803953 -0.11060471 16.50332782 +H 8.13288645 0.60977479 18.36499384 +H 6.37526832 0.63992597 18.23581463 +H 8.3593955 2.71865427 17.40958463 +H 6.62121396 2.90638088 17.73951745 +H 7.89543009 -1.23420774 16.92007064 +O 4.73814017 3.98637324 19.06309481 +C 4.2807886 4.19280778 17.94618652 +C 4.82963612 5.2885725 17.10620177 +H 3.46814865 3.57615291 17.51866309 +H 5.43268095 6.00932536 17.66624136 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1853, +label = "CC(C)=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06666e-12,'m^2/(molecule*s)'), n=1.64234, Ea=(152.025,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0246, dn = +|- 0.00313134, dEa = +|- 0.0197211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *6 X u0 p0 c0 {10,S} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01820717 1.65916965 12.63972937 +Pt 2.85467225 1.59401692 12.64369185 +Pt 5.70485931 1.6659998 12.66299443 +Pt 1.42444858 4.08601161 12.57689039 +Pt 4.23576168 4.07406421 12.56780654 +Pt 7.08935418 4.07943964 12.60781378 +Pt 2.83788626 6.54809261 12.58801707 +Pt 5.67683505 6.57338811 12.60075921 +Pt 8.49858354 6.56042242 12.62866827 +Pt -0.00107927 0.02760935 14.91910226 +Pt 2.85691672 -0.02491426 15.19952905 +Pt 5.70844988 0.04206365 14.92622223 +Pt 1.45143264 2.45552582 14.88029691 +Pt 4.24492715 2.46329881 14.935248 +Pt 7.07699901 2.54069782 15.26677336 +Pt 2.83687157 4.92678161 14.91314702 +Pt 5.61540339 4.93295484 14.80544264 +Pt 8.53825484 4.91565108 14.88671547 +C 8.53366137 2.75977214 17.90985639 +C 6.56689452 4.29106082 17.68205044 +C 7.40554903 3.29981836 17.0691048 +H 8.1888704 1.8446281 18.41206363 +H 8.82503112 3.48053947 18.68266513 +H 9.41770573 2.4877956 17.32553274 +H 6.66216345 4.35540222 18.77165425 +H 5.52941881 4.33726933 17.34691902 +H 6.92437663 5.49070989 17.33848784 +C 3.94788192 -0.0672071 17.99953408 +C 3.873516 0.59725727 19.174216 +C 2.79684567 -0.38609429 17.17592683 +H 4.9228346 -0.38746338 17.63734525 +H 4.76367679 0.8041118 19.75702726 +H 2.92955934 0.96169687 19.56641565 +H 1.82916655 -0.12506881 17.61523436 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1854, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38194e-17,'m^2/(molecule*s)'), n=1.55947, Ea=(39.3418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.00150505, dEa = +|- 0.00947878 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01110901 1.61669219 12.64186942 +Pt 2.83166198 1.62606002 12.58169154 +Pt 5.67291873 1.63607017 12.61020529 +Pt 1.41534257 4.08258806 12.58079218 +Pt 4.2486565 4.08305822 12.58800007 +Pt 7.08049897 4.05662065 12.62428927 +Pt 2.84321353 6.54314219 12.6150791 +Pt 5.63903897 6.54962345 12.63546729 +Pt 8.48404222 6.52924563 12.57303958 +Pt 0.02897481 -0.05450601 15.10599405 +Pt 2.8562778 -0.00906975 14.92721801 +Pt 5.64056061 -0.02378928 14.89042061 +Pt 1.43885479 2.44253239 14.89635454 +Pt 4.2310955 2.43968512 14.90894957 +Pt 7.07545297 2.47600251 15.00005831 +Pt 2.82879758 4.87969553 14.90701155 +Pt 5.66674317 4.89583537 14.90706304 +Pt 8.51717736 4.91429942 14.91640409 +O 7.1446726 2.10234648 17.14266376 +C 7.51505252 3.08258184 18.12848841 +C 6.3381324 3.98518009 18.46806446 +H 7.82525401 2.52110063 19.01931677 +H 8.37127417 3.67206028 17.77565083 +H 6.03352853 4.55227863 17.58308752 +H 5.48833488 3.39007249 18.81331536 +H 6.62609347 4.69180118 19.25350685 +N -0.75386786 -1.04408168 17.86042371 +C -0.01223393 -0.10641035 17.22039992 +H 0.99657649 -0.05846765 17.63524885 +H -0.66343143 1.08010787 17.16700598 +H -0.33642088 -1.74750984 18.45526679 +H -1.70853748 -1.21260395 17.56981397 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1855, +label = "NN[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39907e-13,'m^2/(molecule*s)'), n=1.4191, Ea=(52.6426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00801, dn = +|- 0.00102764, dEa = +|- 0.00647203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00540008 1.63239717 12.58416028 +Pt 2.81785533 1.61546353 12.61505054 +Pt 5.6560817 1.61794114 12.61712474 +Pt 1.39353178 4.07877981 12.60758708 +Pt 4.26930946 4.09659426 12.61459154 +Pt 7.0745595 4.090193 12.63295412 +Pt 2.81394588 6.5416644 12.6120438 +Pt 5.6699103 6.52949019 12.64037476 +Pt 8.49630674 6.5398483 12.61732905 +Pt 0.00624965 0.00925197 14.90668443 +Pt 2.8534689 0.02308454 15.0235822 +Pt 5.74367281 0.03811129 15.068044 +Pt 1.41180012 2.43834923 14.93640865 +Pt 4.22049542 2.4412816 14.92025042 +Pt 7.0865042 2.44243872 14.91961452 +Pt 2.8138329 4.87285794 14.90256833 +Pt 5.56633663 4.84552833 15.0318621 +Pt 8.51815548 4.87950052 14.9989239 +N 4.90608364 5.61396147 17.95305714 +N 5.86597601 5.01474862 17.13248044 +H 4.65790287 6.52710893 17.57571033 +H 4.06462656 5.04655766 18.0445658 +H 6.02973733 4.07412074 17.49688219 +O 9.83740895 7.07534658 17.99321749 +C 8.06270217 6.25022995 16.46579657 +C 9.27751587 6.87063156 16.95126473 +H 7.00340408 5.66885029 17.088405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1856, +label = "CN[Pt] + ON[Pt] <=> CN=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60414e-13,'m^2/(molecule*s)'), n=1.53257, Ea=(53.3976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01174, dn = +|- 0.00150317, dEa = +|- 0.0094669 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01716122 1.61992329 12.65827418 +Pt 2.82712379 1.63201817 12.58295775 +Pt 5.67754407 1.64563876 12.65490692 +Pt 1.40535683 4.08242737 12.57918381 +Pt 4.23984819 4.08586809 12.59411485 +Pt 7.07561665 4.05186495 12.63920467 +Pt 2.83349898 6.54279645 12.61939187 +Pt 5.63810181 6.54898693 12.61775275 +Pt 8.48189614 6.53576153 12.56721716 +Pt -0.01152268 -0.03808909 15.02808566 +Pt 2.82769161 0.00316531 14.92090552 +Pt 5.60013149 -0.02981748 14.90789629 +Pt 1.41622817 2.46128689 14.90143895 +Pt 4.18394048 2.45462317 14.92716654 +Pt 6.97479785 2.49129649 15.09319419 +Pt 2.79063988 4.8838262 14.91532313 +Pt 5.63111646 4.91642089 14.90483312 +Pt 8.48097203 4.92759383 14.9104956 +N 7.22504905 2.3545261 17.00028711 +C 6.37677969 3.01208841 17.96058703 +H 6.78061893 2.83412643 18.96513766 +H 6.32106476 4.09422113 17.78380961 +H 5.34459314 2.62851152 17.92509848 +H 7.84679187 1.18822541 17.24482916 +O 9.53016492 -0.11904647 17.88918587 +N 8.34206236 0.08542295 17.11135557 +H 7.72760994 -0.65347396 17.45908691 +H 10.20259839 0.41812078 17.4253865 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1857, +label = "C=C=C[Pt] + OC[Pt] <=> OC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.29504e-20,'m^2/(molecule*s)'), n=2.37303, Ea=(64.7574,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05343, dn = +|- 0.00670576, dEa = +|- 0.0422327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01445294 1.6320569 12.59885403 +Pt 2.87101022 1.6383884 12.62893269 +Pt 5.6510326 1.64956043 12.64226087 +Pt 1.3925915 4.08710426 12.60741596 +Pt 4.25563249 4.07965649 12.60885829 +Pt 7.08108812 4.08957348 12.63623374 +Pt 2.82806161 6.55332051 12.57313398 +Pt 5.66844939 6.49867778 12.64203738 +Pt 8.49271867 6.5113178 12.63623136 +Pt 0.00172284 -0.0054504 14.93110632 +Pt 2.81042745 0.00661184 14.94356123 +Pt 5.65320949 0.01031129 14.91214588 +Pt 1.41185466 2.42241184 14.90101525 +Pt 4.13436103 2.44763969 15.1185368 +Pt 7.18110876 2.40329602 14.96125538 +Pt 2.79545968 4.95620195 14.83698318 +Pt 5.62350093 4.95304112 15.04421638 +Pt 8.50776707 4.95085632 15.09634778 +C 4.16450642 3.24526396 17.17383688 +C 5.41136942 3.5883032 16.58151034 +C 6.6033507 2.84546785 16.80312147 +H 4.14223542 2.44972015 17.91742287 +H 3.41168949 4.01289446 17.28780204 +H 6.76231637 2.18360617 17.65794921 +O 9.50050356 4.24217261 17.80504106 +C 8.41660584 4.73599771 17.12703842 +H 8.00124179 5.58552774 17.6764359 +H 7.54569433 3.88468182 17.15065887 +H 9.86745317 3.50772583 17.26979188 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1858, +label = "NN[Pt] + vacantX <=> N[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26358e-13,'m^2/(molecule*s)'), n=1.7319, Ea=(108.347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08442, dn = +|- 0.0104419, dEa = +|- 0.0657627 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 *2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *4 X u0 p0 c0 +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} +4 *2 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {4,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01905059 1.64337551 12.62923722 +Pt 2.82563711 1.63010547 12.57718291 +Pt 5.68176593 1.63169154 12.68089417 +Pt 1.40832309 4.08446465 12.58676403 +Pt 4.24021778 4.08487688 12.57511747 +Pt 7.06980794 4.06237489 12.62203851 +Pt 2.80980475 6.54814241 12.62489533 +Pt 5.65807213 6.53588603 12.56681063 +Pt 8.50221268 6.55315196 12.61770082 +Pt 0.01556568 -0.04310934 14.89612779 +Pt 2.79119208 -0.01388261 14.91316381 +Pt 5.61857885 -0.04807774 15.07818625 +Pt 1.42377385 2.43628254 14.91407633 +Pt 4.19081408 2.45580742 14.89728939 +Pt 7.03710603 2.40093923 15.06698048 +Pt 2.82158014 4.87723938 14.90439295 +Pt 5.62948871 4.91134279 14.89681076 +Pt 8.4729774 4.90116621 14.88785075 +N 5.64091888 0.00470965 17.10090417 +N 7.20081207 2.44806165 16.93502681 +H 5.62320336 -0.93828035 17.49068756 +H 4.81106257 0.48886508 17.44313185 +H 7.62858017 1.56193836 17.26090506 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1859, +label = "NC=[Pt] + [Pt]N=C <=> NC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6619e-15,'m^2/(molecule*s)'), n=2.53042, Ea=(85.1482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00937, dn = +|- 0.00120214, dEa = +|- 0.00757105 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00317269 1.63300553 12.66839208 +Pt 2.8448874 1.6365746 12.57595178 +Pt 5.69499684 1.64503003 12.62879431 +Pt 1.43220225 4.0919639 12.58219859 +Pt 4.26153042 4.08941671 12.58978846 +Pt 7.10087213 4.06306652 12.62332827 +Pt 2.86673445 6.55372577 12.63795533 +Pt 5.65828297 6.55701194 12.61696423 +Pt 8.51087399 6.53626763 12.57311816 +Pt 0.07836507 -0.02516087 15.06774586 +Pt 2.89603844 0.00449636 14.89829358 +Pt 5.66932674 -0.01318795 14.91052197 +Pt 1.46890027 2.47827521 14.8952496 +Pt 4.25056189 2.45596866 14.90950181 +Pt 7.07272844 2.48879727 15.1264169 +Pt 2.85285364 4.89323336 14.91930139 +Pt 5.69751462 4.90188338 14.89648902 +Pt 8.53389885 4.92207536 14.92402686 +N 6.32354518 3.0692212 17.86899472 +C 7.03532849 2.32265404 17.0565892 +H 6.33704786 2.90218936 18.86820816 +H 5.70063376 3.80131322 17.52494929 +H 7.8551764 1.14960443 17.33582471 +N 0.09258148 0.20326142 17.0827301 +C 0.8579883 -0.29483008 17.96925942 +H 0.75881917 0.03608112 19.00547676 +H 1.62687434 -1.02763697 17.72959177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1860, +label = "CC[Pt] + ON[Pt] <=> ON=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.45011e-20,'m^2/(molecule*s)'), n=2.76381, Ea=(118.537,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01544, dn = +|- 0.00197386, dEa = +|- 0.0124313 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01031008 1.60648437 12.64132353 +Pt 2.82999867 1.6425569 12.58863216 +Pt 5.65664775 1.65889608 12.57507903 +Pt 1.45194142 4.10054389 12.63878607 +Pt 4.2524914 4.1137483 12.64134679 +Pt 7.06515551 4.10085689 12.604494 +Pt 2.82169442 6.54989743 12.60487388 +Pt 5.64815424 6.53420772 12.63887554 +Pt 8.47488764 6.54190955 12.57687993 +Pt -0.06201156 0.05669347 15.03125464 +Pt 2.79809996 0.03474692 14.91375751 +Pt 5.55994837 0.07381765 14.8774674 +Pt 1.40369842 2.47177446 14.94235605 +Pt 4.21603936 2.48721438 14.91074042 +Pt 7.07621856 2.45387112 14.91102167 +Pt 2.7618598 4.94370248 15.0307318 +Pt 5.78429491 4.85539859 15.03374705 +Pt 8.50780283 4.92543636 14.90872214 +C 5.22818613 3.79363499 18.30179677 +C 5.89196231 4.89759074 17.483545 +H 5.34738359 2.82022608 17.8223236 +H 4.16043316 3.97202264 18.4481152 +H 5.69697334 3.74203598 19.29124891 +H 6.92357344 4.64079833 17.23678165 +H 5.95030804 5.85967526 18.00927217 +O 2.89585688 6.51284864 17.5805452 +N 3.66268192 6.06477398 16.50496883 +H 4.84332325 5.42433464 16.81572187 +H 2.11796511 6.98225696 17.18838206 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1861, +label = "CC=[Pt] + CC#[Pt] <=> C$[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.11899e-13,'m^2/(molecule*s)'), n=1.39901, Ea=(479.127,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04957, dn = +|- 0.00623317, dEa = +|- 0.0392564 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 *3 C u0 p0 c0 {13,Q} +13 *5 X u0 p0 c0 {12,Q} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01564424 1.62944807 12.56673459 +Pt 2.82657245 1.62993808 12.57197525 +Pt 5.66555242 1.63156485 12.60981518 +Pt 1.41990428 4.10771886 12.58827438 +Pt 4.25881264 4.13609465 12.61088895 +Pt 7.07769326 4.13681696 12.60661964 +Pt 2.8020631 6.58040404 12.66466573 +Pt 5.66901411 6.51791571 12.65818905 +Pt 8.53087145 6.57956279 12.66665358 +Pt 0.02412175 0.0240401 14.92490341 +Pt 2.82813325 0.02370666 14.9359483 +Pt 5.66966907 0.11914849 15.44449025 +Pt 1.42480397 2.48538558 14.90255643 +Pt 4.20470206 2.50420093 14.81708003 +Pt 7.13977045 2.5032019 14.80337341 +Pt 2.82027211 4.95109298 14.92241348 +Pt 5.6711571 4.895085 15.23990322 +Pt 8.52155979 4.95327598 14.92894583 +C 4.68372146 5.14383098 18.11511557 +C 5.75871429 4.58360364 17.22762997 +H 4.6956038 6.23872536 18.04211078 +H 3.68237127 4.81100818 17.83440057 +H 4.8702728 4.87705781 19.16202544 +H 6.77377473 4.73822784 17.59656395 +C 5.72436733 2.54075312 17.63259847 +C 5.71457637 0.68750473 17.15221182 +H 5.78684173 2.53158431 18.71539826 +H 4.74222086 2.59160573 17.17057016 +H 6.65086352 2.57569445 17.06023384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1862, +label = "C=CC=[Pt] + CO[Pt] <=> C=CC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18728e-20,'m^2/(molecule*s)'), n=2.47685, Ea=(-4.09081,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01466, dn = +|- 0.00187444, dEa = +|- 0.0118052 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03410988 1.65530403 12.60274018 +Pt 2.83211264 1.67743886 12.59699687 +Pt 5.64680156 1.66602476 12.6001547 +Pt 1.37542341 4.12342811 12.63559745 +Pt 4.24412078 4.1028485 12.63311488 +Pt 7.07188367 4.12028816 12.62714188 +Pt 2.81876475 6.55761584 12.57456959 +Pt 5.63306093 6.5317221 12.61348289 +Pt 8.47652547 6.5362247 12.62840548 +Pt -0.03026821 0.04615348 14.93511769 +Pt 2.74198645 0.07612724 14.8759984 +Pt 5.66636803 0.08304002 14.87699212 +Pt 1.34300491 2.48886561 14.90069321 +Pt 4.10477851 2.46777882 14.97265753 +Pt 7.04036504 2.4974913 14.97743039 +Pt 2.83142339 4.9792828 14.90422046 +Pt 5.66923593 4.9607025 15.07233069 +Pt 8.56537797 5.07244551 15.13631722 +C 7.81187303 4.21839752 17.11192244 +C 8.26628204 5.55763902 17.2558707 +C 6.56929152 3.80217122 16.51080295 +H 8.43512916 3.42622963 17.5248804 +H 9.20220159 5.7315468 17.77523711 +H 7.54995188 6.37094433 17.29766592 +H 5.50483222 3.13547868 17.04685597 +O 4.48111612 2.4736515 17.11896548 +C 3.51856761 3.02914926 18.02275227 +H 3.91383044 2.93980306 19.0402061 +H 3.31061033 4.08260324 17.79597302 +H 2.59103081 2.45636914 17.94566555 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1863, +label = "O=C[Pt] + OO[Pt] <=> O=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39385e-16,'m^2/(molecule*s)'), n=1.20427, Ea=(13.7342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02549, dn = +|- 0.00324348, dEa = +|- 0.0204274 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 O u0 p2 c0 {6,S} {8,S} +6 *3 O u0 p2 c0 {5,S} {7,S} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02669872 1.63427927 12.62341248 +Pt 2.83222303 1.62078055 12.58989476 +Pt 5.66796633 1.63372111 12.64030444 +Pt 1.42206084 4.07353552 12.57649628 +Pt 4.24406703 4.07601905 12.59985456 +Pt 7.06198374 4.0531905 12.61694991 +Pt 2.80898019 6.55337146 12.64827772 +Pt 5.67322524 6.54918625 12.63845862 +Pt 8.49157174 6.52479306 12.56964835 +Pt -9.494e-05 -0.04110522 14.95164225 +Pt 2.77850837 -0.10441508 14.92028467 +Pt 5.69944855 -0.09128001 14.93589982 +Pt 1.41163607 2.41488064 14.89449343 +Pt 4.23054123 2.53097489 14.90440375 +Pt 7.10105871 2.41695697 15.16130331 +Pt 2.82466847 4.86856197 14.94041369 +Pt 5.64776263 4.87028835 14.94902977 +Pt 8.49313973 4.80910548 14.87053596 +O 8.05640061 2.94274555 17.82275944 +C 7.1765747 2.46840255 17.15951671 +H 6.26982767 2.00379442 17.58796979 +O 4.2240886 1.52454451 17.12092305 +O 4.20439971 -0.00131771 16.48477201 +H 3.35348005 1.50246491 17.57790917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1864, +label = "CN[Pt] + [Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00198424,'m^2/(molecule*s)'), n=-1.06573, Ea=(61.0496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01535, dn = +|- 0.00196272, dEa = +|- 0.0123611 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} {8,vdW} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 {1,vdW} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02023764 1.65275211 12.6299365 +Pt 2.82243496 1.65057889 12.57982403 +Pt 5.66500434 1.66850979 12.6352365 +Pt 1.40093436 4.1115162 12.5923129 +Pt 4.23036579 4.11151746 12.60232246 +Pt 7.05611677 4.08705808 12.65096734 +Pt 2.82795459 6.56729594 12.61437059 +Pt 5.63752203 6.56217947 12.61099097 +Pt 8.47512507 6.55541389 12.57968956 +Pt -0.03185752 0.04079581 15.04130397 +Pt 2.79254429 0.0418364 14.92250909 +Pt 5.60221824 0.01957371 14.89791337 +Pt 1.40523272 2.50442508 14.88910168 +Pt 4.1909062 2.49721626 14.91361352 +Pt 7.02069416 2.5147391 15.08969999 +Pt 2.79423348 4.95211995 14.93404076 +Pt 5.61704632 4.96865016 14.94393966 +Pt 8.46154506 4.95950297 14.92412553 +N 7.32044913 2.18206703 17.08753779 +C 6.19032936 2.04204731 18.00072007 +H 6.58246492 1.86231406 19.00899842 +H 5.54865078 2.93217647 18.03309233 +H 5.57864656 1.18723857 17.70743933 +H 7.98256011 2.87661798 17.42913316 +H 8.18113441 0.63779289 16.50599248 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1865, +label = "CC=[Pt] + NC=[Pt] <=> CC#[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13351e-16,'m^2/(molecule*s)'), n=1.60614, Ea=(117.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02531, dn = +|- 0.00321979, dEa = +|- 0.0202782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03152937 1.63058041 12.63296271 +Pt 2.8402402 1.62851334 12.59816497 +Pt 5.6660672 1.6439189 12.64486862 +Pt 1.43117997 4.07711394 12.58076064 +Pt 4.26636027 4.06843565 12.65113827 +Pt 7.07710104 4.07723408 12.61780428 +Pt 2.83703222 6.53201428 12.58538186 +Pt 5.65490768 6.49660279 12.63539432 +Pt 8.49947368 6.54361543 12.58093757 +Pt 0.01147745 -0.0184115 14.93955212 +Pt 2.82452157 -0.03150912 14.91260775 +Pt 5.69542893 -0.00695104 14.90602231 +Pt 1.4064464 2.42849167 14.90177137 +Pt 4.14172835 2.36806555 15.03543712 +Pt 7.12933304 2.45786044 15.10269884 +Pt 2.86305993 4.90579933 14.90927764 +Pt 5.71437899 4.89795244 15.12086254 +Pt 8.57576359 4.93239227 14.87353268 +C 7.12212755 4.06772695 17.83761123 +C 6.50627632 3.71021856 16.51239786 +H 8.04884657 4.63055164 17.68509362 +H 6.43387291 4.68838428 18.42154293 +H 7.35443251 3.15911711 18.40395171 +H 5.33221332 3.05374178 17.0071555 +N 3.33965598 2.93287275 17.86970401 +C 4.31261457 2.36656576 17.09106142 +H 3.09108619 2.54359143 18.76512809 +H 2.79549735 3.70824798 17.52091304 +H 4.68812233 1.43252301 17.51505095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1866, +label = "CCC=[Pt] + NN=[Pt] <=> CCC=NN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43396e-07,'m^2/(molecule*s)'), n=-0.950281, Ea=(143.083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01467, dn = +|- 0.00187663, dEa = +|- 0.011819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {13,S} {14,S} +3 *2 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {3,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02219756 1.62069572 12.66259996 +Pt 2.86157433 1.62484119 12.64534958 +Pt 5.67012019 1.59816813 12.61364735 +Pt 1.41468431 4.04712209 12.56805561 +Pt 4.26999801 4.03921752 12.6289594 +Pt 7.04801346 4.04335444 12.66584773 +Pt 2.85587029 6.49838071 12.57670287 +Pt 5.66592914 6.48279392 12.61753176 +Pt 8.48988306 6.49132347 12.57104537 +Pt 0.02514614 -0.09191176 14.97148602 +Pt 2.85588899 -0.08176805 14.91239414 +Pt 5.68337834 -0.20330973 14.86299861 +Pt 1.43025944 2.35435831 14.94315419 +Pt 4.17855788 2.28702668 15.05463571 +Pt 7.18153686 2.27861478 15.08908284 +Pt 2.83089676 4.78847973 14.8780563 +Pt 5.71126433 4.91510453 15.05443211 +Pt 8.53392214 4.78646916 14.90443988 +C 6.49322174 5.31367806 17.98618679 +C 6.01780283 6.40574769 18.96863002 +C 5.48896446 5.01510343 16.93589977 +H 7.46580632 5.56309542 17.56021864 +H 6.61095017 4.37004095 18.54901467 +H 5.04717638 6.15392943 19.404209 +H 5.92551602 7.36507689 18.45446577 +H 6.73717314 6.50674911 19.78444011 +H 4.50336545 4.74940559 17.3319611 +N 5.65325588 1.60677638 17.60616272 +N 5.66555068 2.11286749 16.37471454 +H 6.50725545 1.13793517 17.89987523 +H 4.77565702 1.18310174 17.89839241 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1867, +label = "CCC#[Pt] + C=[Pt] <=> CC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.16756e-05,'m^2/(molecule*s)'), n=-0.463989, Ea=(279.56,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07775, dn = +|- 0.00964729, dEa = +|- 0.0607584 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00238239 1.60573901 12.71934887 +Pt 2.86798884 1.64785262 12.62360918 +Pt 5.68468368 1.63937428 12.63435453 +Pt 1.43057506 4.07116574 12.57991847 +Pt 4.2644118 4.07864883 12.59777021 +Pt 7.11349246 4.05987363 12.59031499 +Pt 2.8643281 6.54766837 12.63164572 +Pt 5.66695102 6.56073351 12.63565696 +Pt 8.51467088 6.53903387 12.58510079 +Pt 0.05154326 -0.03001026 15.22285943 +Pt 2.89436995 0.01312941 14.91902937 +Pt 5.68902264 -0.02733546 14.92464832 +Pt 1.47392654 2.4623244 14.94297875 +Pt 4.26284617 2.44924042 15.09704265 +Pt 7.15888943 2.4309069 15.11558849 +Pt 2.83497472 4.90329833 14.89667288 +Pt 5.74623892 4.92612433 14.87334357 +Pt 8.57120607 4.9157441 14.91383243 +C 5.72547434 3.63949446 17.59796546 +C 4.93408895 5.47561493 17.87086569 +C 5.69899124 3.37366397 16.17797297 +H 5.05831235 3.05049287 18.22562989 +H 6.70837158 3.81501073 18.0302058 +H 5.85971892 5.79081184 17.41454053 +H 4.08709555 5.06121356 17.33860533 +H 4.85784591 5.55692121 18.95102159 +C 0.02955165 -0.13621369 17.20640972 +H -0.95634283 -0.16207237 17.66870345 +H 0.74861492 0.50521958 17.7136548 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1868, +label = "[Pt]=CCC#[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.3373e-08,'m^2/(molecule*s)'), n=0.726421, Ea=(139.583,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03659, dn = +|- 0.00463002, dEa = +|- 0.0291597 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02881471 1.66528761 12.64052613 +Pt 2.76975481 1.6159657 12.5445325 +Pt 5.70511592 1.63082988 12.58528978 +Pt 1.45310766 4.13657994 12.61514426 +Pt 4.26473817 4.23169009 12.52529879 +Pt 7.08194478 4.11601862 12.64931472 +Pt 2.82647031 6.56446761 12.75986536 +Pt 5.71393368 6.55205905 12.79206534 +Pt 8.5059348 6.57687334 12.62153814 +Pt 0.04484412 0.08238981 15.00360433 +Pt 2.88655903 0.10081086 15.13356724 +Pt 5.74368048 0.02018522 15.07416036 +Pt 1.39833085 2.50531073 14.89916502 +Pt 4.20484385 2.61165117 14.5771882 +Pt 7.10438604 2.49033387 15.12811749 +Pt 2.83973475 4.97497637 15.33005162 +Pt 5.8102642 4.97361692 15.3169404 +Pt 8.58265433 4.9467614 14.89538338 +C 4.94364674 3.15944075 17.22866734 +C 6.33233719 3.44703669 16.7553212 +C 4.23153978 3.85643221 16.14458564 +H 4.70652231 3.40670975 18.26772474 +H 4.63507163 1.84809953 17.04452139 +H 7.08514142 3.71188159 17.49803298 +N 4.38255751 0.55459233 16.5322744 +H 4.35900662 -0.14692494 17.28260926 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1869, +label = "CN[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04818e-11,'m^2/(molecule*s)'), n=0.564045, Ea=(49.7921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0117, dn = +|- 0.00149899, dEa = +|- 0.00944063 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01720391 1.64962926 12.62403935 +Pt 2.82653806 1.63951697 12.56568985 +Pt 5.66802472 1.65281947 12.59892441 +Pt 1.39581882 4.10380233 12.62761053 +Pt 4.2487269 4.09573222 12.57565147 +Pt 7.08986374 4.06612683 12.69937694 +Pt 2.82738607 6.54557684 12.5838303 +Pt 5.66280924 6.54107961 12.58117727 +Pt 8.47940752 6.51393427 12.62091182 +Pt 0.00954822 0.00102351 14.89644381 +Pt 2.80521134 0.05888022 14.91963698 +Pt 5.65383822 0.03720443 14.87507115 +Pt 1.43879232 2.46773139 14.89879114 +Pt 4.20915594 2.48737297 14.89500679 +Pt 7.06699958 2.48894589 15.06321563 +Pt 2.85003633 4.92992764 14.91688978 +Pt 5.6299739 4.95047909 14.92284488 +Pt 8.50429547 4.99782998 15.06293795 +N 6.90969022 2.16613493 17.04139096 +C 7.87800629 2.50592254 17.96810324 +H 7.54029165 2.45212885 19.00519978 +H 8.84315289 2.01889769 17.79159811 +H 8.20524083 3.67528183 17.73062408 +H 5.95604123 2.26633241 17.37814695 +O 9.62152858 5.57037149 17.80036889 +N 8.51438787 4.98698312 17.13512907 +H 7.73246258 5.54632821 17.49241877 +H 10.39448863 5.26324179 17.274949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1870, +label = "CCC=[Pt] + OO[Pt] <=> CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.36627e-19,'m^2/(molecule*s)'), n=2.68544, Ea=(57.7125,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03145, dn = +|- 0.0039901, dEa = +|- 0.0251295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02859625 1.65668866 12.61154258 +Pt 2.83528555 1.63566066 12.55906929 +Pt 5.67932611 1.64902531 12.64043711 +Pt 1.38541226 4.10497257 12.61072036 +Pt 4.2399874 4.09974698 12.59900037 +Pt 7.06349867 4.09599906 12.64204446 +Pt 2.81481521 6.55141304 12.59541129 +Pt 5.646555 6.54438721 12.60269469 +Pt 8.48999977 6.52045509 12.63911505 +Pt -0.0481109 0.05066283 14.91498301 +Pt 2.83822167 0.02196154 14.91138857 +Pt 5.64238304 0.01622586 14.95612674 +Pt 1.47768145 2.42393037 14.87208878 +Pt 4.23894858 2.44779271 14.90902215 +Pt 7.08816999 2.46683138 15.12498535 +Pt 2.77959747 4.93104397 14.90850895 +Pt 5.54306085 4.99041181 14.91844913 +Pt 8.498802 4.89221223 15.11972165 +C 8.69418962 3.13221073 17.77363984 +C 9.32806085 4.28895407 18.56844397 +C 7.93502596 3.59642128 16.56168026 +H 9.46835627 2.39904256 17.50002036 +H 7.97371237 2.59328563 18.40650059 +H 8.58600929 5.05452922 18.80782884 +H 10.12641748 4.75675574 17.98915804 +H 9.74791693 3.90662068 19.50162186 +H 6.80734495 4.25460339 16.99517892 +O 4.78666907 4.33539397 17.93678091 +O 5.83422492 4.9695101 17.10555337 +H 4.66227961 5.03898779 18.59927096 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1871, +label = "NN[Pt] + [Pt]N=O <=> N=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.64642e-13,'m^2/(molecule*s)'), n=1.5183, Ea=(190.914,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04954, dn = +|- 0.00622917, dEa = +|- 0.0392311 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} +5 *3 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04119304 1.64923039 12.65825723 +Pt 2.78814978 1.61856799 12.5482518 +Pt 5.66838608 1.63651481 12.61580308 +Pt 1.41855652 4.09155817 12.58648999 +Pt 4.24421963 4.11649849 12.58388991 +Pt 7.07155182 4.11003159 12.59498167 +Pt 2.80398539 6.5630754 12.64842733 +Pt 5.64763079 6.50801112 12.65214462 +Pt 8.50573445 6.56903991 12.62034703 +Pt 0.02862367 0.0138739 14.94929675 +Pt 2.83323782 0.03165267 14.93344157 +Pt 5.68368232 0.05741512 15.10936899 +Pt 1.44211007 2.47483143 14.93931633 +Pt 4.15741843 2.45105674 14.78184843 +Pt 7.17623623 2.50191972 14.97038558 +Pt 2.84277693 4.92644334 14.93260013 +Pt 5.67942527 4.95296916 15.0815802 +Pt 8.56838237 4.97261122 14.89170891 +N 5.56048423 2.0788097 17.55719942 +N 6.36281329 3.58442282 16.48154466 +H 5.7061206 2.23047267 18.56458883 +H 4.57876195 2.27007516 17.33644553 +H 7.07682084 3.91012945 17.14347106 +O 6.51692463 -0.21766157 17.90140932 +N 5.65881089 0.30253077 17.2572372 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1872, +label = "O=C[Pt] + [Pt]C#N <=> O=C=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53536e-11,'m^2/(molecule*s)'), n=0.776092, Ea=(77.6742,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04086, dn = +|- 0.00515917, dEa = +|- 0.0324923 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00255303 1.64454108 12.62904238 +Pt 2.84639012 1.62863851 12.58230462 +Pt 5.692829 1.62397122 12.64716347 +Pt 1.43433306 4.08130149 12.59582466 +Pt 4.26644478 4.08180848 12.58228002 +Pt 7.09749752 4.06411137 12.62406032 +Pt 2.83523825 6.54105714 12.61586084 +Pt 5.68424545 6.53127014 12.57182685 +Pt 8.52591382 6.54248173 12.61510554 +Pt 0.06434563 -0.02184931 14.89308768 +Pt 2.85098945 -0.00872808 14.91277284 +Pt 5.68425263 -0.06207962 15.03377516 +Pt 1.47521956 2.4429078 14.91831427 +Pt 4.27016703 2.44831055 14.89827676 +Pt 7.1441069 2.49070879 15.09766004 +Pt 2.8843038 4.87397546 14.90986997 +Pt 5.69060426 4.91527318 14.91791136 +Pt 8.52789919 4.90103866 14.92030073 +O 7.33700136 3.00403816 18.02767359 +C 7.0460968 2.3882064 17.07649042 +H 6.3901149 1.10548546 17.1956997 +N 5.57714756 -0.72176625 18.03442383 +C 5.81562497 -0.0597333 17.07341546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1873, +label = "OCO[Pt] + C=[Pt] <=> OC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.33711e-12,'m^2/(molecule*s)'), n=1.01738, Ea=(49.7298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00683, dn = +|- 0.000876954, dEa = +|- 0.00552304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00407698 1.64484936 12.61084467 +Pt 2.84933239 1.63340272 12.56818462 +Pt 5.68745066 1.6393141 12.61933373 +Pt 1.43021565 4.09038157 12.57901741 +Pt 4.27875117 4.09463989 12.63690823 +Pt 7.06801628 4.068666 12.6971261 +Pt 2.85396069 6.53892955 12.59386031 +Pt 5.67451294 6.52419164 12.6245854 +Pt 8.50197367 6.530066 12.57692438 +Pt 0.02568119 0.01911613 14.93713452 +Pt 2.87064331 0.01758868 14.90204809 +Pt 5.6705426 -0.02390526 14.89054088 +Pt 1.4946004 2.46715871 14.89354143 +Pt 4.26102192 2.43668531 14.91442046 +Pt 7.13934272 2.47107636 15.07263598 +Pt 2.8566715 4.90977831 14.91452789 +Pt 5.70632671 4.89394841 15.08150016 +Pt 8.55925669 4.92254082 14.91852782 +O 6.88566508 3.52651301 18.22652506 +O 5.64550686 5.22636838 17.12537636 +C 5.58577113 4.19012077 18.00754148 +H 4.90010227 3.37844973 17.73186252 +H 5.29953757 4.61135619 18.98342553 +H 7.55446686 4.19584247 17.99993975 +C 7.39464288 1.80194472 16.85934205 +H 6.61033917 1.2636408 17.38374123 +H 8.35979444 1.81268865 17.35615083 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1874, +label = "NN=[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63282e-10,'m^2/(molecule*s)'), n=1.44324, Ea=(105.547,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03276, dn = +|- 0.0041532, dEa = +|- 0.0261568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00655194 1.66095704 12.60066937 +Pt 2.83565555 1.66910905 12.61467459 +Pt 5.65775715 1.65067574 12.62363674 +Pt 1.4105948 4.11670932 12.58472218 +Pt 4.25406895 4.12079863 12.60525109 +Pt 7.06498551 4.11441015 12.6105183 +Pt 2.79635913 6.58548533 12.65091452 +Pt 5.65305736 6.52730866 12.61728167 +Pt 8.50187111 6.57334438 12.62617124 +Pt 0.03403808 0.05216316 14.92463795 +Pt 2.79746177 0.04047573 14.90235086 +Pt 5.68145264 0.0373768 15.08363251 +Pt 1.39751193 2.51190935 14.91725764 +Pt 4.14370144 2.47082829 14.93191515 +Pt 7.15591492 2.49586966 14.94667716 +Pt 2.81500855 4.94257177 14.90633021 +Pt 5.67589208 5.04797143 15.11946164 +Pt 8.5162567 4.95830435 14.93051561 +N 5.56016283 2.87313324 17.39618445 +N 5.58656978 3.2492158 16.13704469 +H 6.2541784 3.36401361 17.96789201 +H 5.57752793 1.60304796 17.40087732 +O 4.69861226 -0.34894975 17.76901237 +N 5.59621098 0.34123977 17.00796384 +H 4.46158333 -1.16306662 17.26073989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1875, +label = "CCC=[Pt] + CCO[Pt] <=> CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67895e-19,'m^2/(molecule*s)'), n=2.56141, Ea=(37.5711,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01444, dn = +|- 0.00184665, dEa = +|- 0.0116301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *4 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *3 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01555385 1.64745806 12.60550048 +Pt 2.85049423 1.62824641 12.5563511 +Pt 5.69280268 1.6408271 12.63722121 +Pt 1.39945958 4.09407713 12.6058484 +Pt 4.26143698 4.09324535 12.6143464 +Pt 7.07508912 4.08950317 12.64770276 +Pt 2.82660469 6.53968223 12.58611823 +Pt 5.66688506 6.52937756 12.60515049 +Pt 8.5056118 6.51145666 12.63122874 +Pt -0.02371739 0.02777416 14.88673526 +Pt 2.86904823 -0.00215999 14.90740575 +Pt 5.66814354 -0.00337635 14.94866796 +Pt 1.50602512 2.39624423 14.86248995 +Pt 4.26749173 2.42379419 14.91834786 +Pt 7.1172082 2.45182414 15.1182488 +Pt 2.79936465 4.90476933 14.89778039 +Pt 5.56278757 4.96614531 14.96384849 +Pt 8.51824067 4.86558247 15.10156965 +C 8.81396356 3.08038196 17.70707585 +C 9.47369402 4.21663584 18.50846366 +C 7.9581397 3.58204317 16.57611047 +H 9.59695273 2.39285165 17.34417308 +H 8.16341041 2.48421455 18.3636699 +H 8.72627226 4.90107171 18.9168093 +H 10.14333554 4.79028449 17.86648572 +H 10.05151785 3.80284567 19.33827772 +H 6.86054812 4.21891375 16.99636759 +O 5.75336718 4.783167 17.13441556 +C 5.81272316 5.90835956 18.03585757 +C 4.42679043 6.42030338 18.39236593 +H 6.31316821 5.53953725 18.9401707 +H 6.43112314 6.7081663 17.60406489 +H 3.89947919 6.79230601 17.50785583 +H 3.8265256 5.63044025 18.84807554 +H 4.51563623 7.24766679 19.10315058 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1876, +label = "CC(O)=[Pt] + CC=[Pt] <=> CC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48302e-14,'m^2/(molecule*s)'), n=1.35109, Ea=(100.763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04554, dn = +|- 0.00573817, dEa = +|- 0.0361388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01275704 1.61452594 12.70012455 +Pt 2.84369259 1.62400062 12.5855458 +Pt 5.70144171 1.63581516 12.63663626 +Pt 1.43236194 4.07057632 12.57603252 +Pt 4.26389565 4.0729386 12.58231039 +Pt 7.10697808 4.05533899 12.60804902 +Pt 2.86757875 6.53772997 12.63037497 +Pt 5.65297989 6.55286394 12.63960896 +Pt 8.51063021 6.53707924 12.56886502 +Pt 0.07533632 -0.09946062 15.18182484 +Pt 2.90588136 -0.03476461 14.92285054 +Pt 5.69392982 -0.04709842 14.90452752 +Pt 1.46938185 2.42197881 14.90806686 +Pt 4.26483916 2.41454558 14.91483757 +Pt 7.12097201 2.43188433 15.13212266 +Pt 2.85765472 4.85033064 14.90021205 +Pt 5.71530752 4.85761086 14.86718992 +Pt 8.55800838 4.90237653 14.90471699 +O 7.63757449 3.62790814 17.7231931 +C 6.76734025 1.48498026 17.93566271 +C 7.12129958 2.57660115 17.08455897 +H 6.85211169 1.65146618 19.00881061 +H 5.94185731 0.86031239 17.60752314 +H 7.73820186 0.62764759 17.55591329 +H 7.98594914 4.27099648 17.0483226 +C 0.15749603 -1.41432234 17.98524163 +C 0.26999234 -0.14910272 17.17858962 +H 0.18384564 -1.18622255 19.05848291 +H -0.75007577 -1.97765637 17.75992581 +H 1.01225738 -2.06863845 17.76947138 +H 1.08134415 0.50572451 17.51786266 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1877, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77142e-13,'m^2/(molecule*s)'), n=1.18799, Ea=(112.86,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0063, dn = +|- 0.000808931, dEa = +|- 0.00509462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00732034 1.64305852 12.61381121 +Pt 2.85594504 1.61518993 12.55818365 +Pt 5.68475308 1.63280151 12.62013198 +Pt 1.41102992 4.1121567 12.60028979 +Pt 4.24490795 4.0922975 12.58821904 +Pt 7.07509379 4.09017979 12.6278824 +Pt 2.85139396 6.55980566 12.63173818 +Pt 5.64372934 6.56324666 12.61855364 +Pt 8.49164657 6.48946874 12.64426337 +Pt 0.00580533 0.1042288 15.10642983 +Pt 2.85037961 -0.00824033 14.92500364 +Pt 5.64278611 -0.02523549 14.9356268 +Pt 1.51220484 2.46420765 14.81281643 +Pt 4.2562789 2.46005417 14.89506041 +Pt 7.04333424 2.46025573 15.03134411 +Pt 2.84998139 4.93860484 14.92825703 +Pt 5.63271798 4.96010084 14.90715412 +Pt 8.49165503 4.8481429 15.15313091 +C 6.27984221 2.77604528 17.98166123 +C 8.38730771 3.87524131 17.07737015 +C 7.41425508 2.77017329 16.98771643 +H 6.67692262 2.65559201 18.9958308 +H 5.53528445 2.00215375 17.80119153 +H 5.77789056 3.75115306 17.93794749 +H 8.09377096 4.66830351 17.77213333 +H 9.41479886 3.55388943 17.25183019 +O 7.52466675 0.08161655 17.90149182 +O 9.51150573 1.13354693 17.75436665 +C 8.41525876 0.9129375 17.28207845 +H 6.76452659 -0.05966901 17.29991808 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1878, +label = "[Pt]=CCC=[Pt] + O=C=[Pt] <=> [Pt]=CCC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.70835e-09,'m^2/(molecule*s)'), n=0.717479, Ea=(183.687,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02547, dn = +|- 0.00324012, dEa = +|- 0.0204062 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {11,D} +6 *4 C u0 p0 c0 {4,S} {10,S} {12,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {5,D} +12 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *4 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *6 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01951426 1.65511774 12.63074417 +Pt 2.89523958 1.63246404 12.68041189 +Pt 5.69830466 1.62148658 12.64168173 +Pt 1.44904271 4.05167598 12.6158807 +Pt 4.28395613 4.0512791 12.59925749 +Pt 7.12843321 4.05905824 12.60386527 +Pt 2.85023724 6.51318692 12.57436508 +Pt 5.69268669 6.57286054 12.60992093 +Pt 8.51764302 6.55214917 12.6660716 +Pt 0.07401575 -0.07811815 14.90366481 +Pt 2.99142048 -0.04071253 15.18616424 +Pt 5.77309434 -0.10269112 14.99682565 +Pt 1.51462371 2.45302072 15.03930924 +Pt 4.36162375 2.42348487 15.12217165 +Pt 7.14001868 2.50936381 15.14580459 +Pt 2.91864954 4.82842262 14.89719084 +Pt 5.76417693 4.92173167 14.82509066 +Pt 8.58106565 4.89113928 14.92467134 +C 6.12660504 1.43239929 17.46401561 +C 5.65219161 2.64276872 16.66863942 +C 6.99145483 0.79690391 16.36087265 +H 6.72107515 1.75407826 18.32905812 +H 5.32849708 0.77253393 17.82268876 +H 5.59385902 3.58294665 17.21969507 +H 8.32328928 0.62523554 17.07984728 +O 1.00273058 0.70669993 17.39091902 +C 1.49997864 0.79430246 16.21024428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1879, +label = "CC[Pt] + [Pt]N=O <=> CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18447e-11,'m^2/(molecule*s)'), n=1.35086, Ea=(154.364,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01844, dn = +|- 0.00235399, dEa = +|- 0.0148254 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -6.129e-05 1.59516371 12.62337771 +Pt 2.82280656 1.61902997 12.57284467 +Pt 5.66034818 1.62156983 12.58576659 +Pt 1.40562986 4.07354765 12.56520461 +Pt 4.25402764 4.08421632 12.62332961 +Pt 7.04661119 4.09068792 12.63039404 +Pt 2.85120635 6.54072713 12.64284923 +Pt 5.64576593 6.50626117 12.66764715 +Pt 8.4938791 6.52407084 12.57929777 +Pt -0.06448083 -0.01202179 15.08808089 +Pt 2.83756672 -0.00913921 14.89499747 +Pt 5.61260846 -0.0233665 14.9172948 +Pt 1.41769514 2.44442318 14.90651085 +Pt 4.22004896 2.40524864 14.89122833 +Pt 7.06708845 2.42807916 14.89732954 +Pt 2.78595557 4.85016833 14.89957465 +Pt 5.67578155 4.85287559 15.12538698 +Pt 8.51076298 4.87956637 14.91064857 +C 4.90310846 4.02078988 17.98261695 +C 5.75493257 4.8121522 17.05353805 +H 5.34967672 3.01837462 18.083585 +H 3.88133183 3.88474193 17.62525988 +H 4.89456212 4.46615457 18.98418692 +H 6.67300166 5.21708092 17.49128205 +H 5.03334713 6.49892747 17.36627411 +O -0.85095199 0.03976452 17.91584188 +N 0.03730189 -0.13425118 17.08577622 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1880, +label = "[Pt]C#N + [Pt]C#N <=> N#CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.55328e-07,'m^2/(molecule*s)'), n=0.247308, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00999, dn = +|- 0.00128034, dEa = +|- 0.00806356 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,T} +5 *2 C u0 p0 c0 {4,T} {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 *1 C u0 p0 c0 {1,T} {4,S} +4 *2 C u0 p0 c0 {2,T} {3,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01817981 1.64436768 12.63530887 +Pt 2.84418271 1.64509872 12.61205562 +Pt 5.66678761 1.63050928 12.60883908 +Pt 1.42455404 4.07999018 12.58440649 +Pt 4.26097808 4.06044598 12.64024102 +Pt 7.08032634 4.07007681 12.61501793 +Pt 2.84229303 6.53237949 12.58548674 +Pt 5.65877873 6.50805236 12.62212855 +Pt 8.49485335 6.53686492 12.58002726 +Pt -0.00057884 0.01855152 14.9423864 +Pt 2.84168056 0.01137376 14.91397939 +Pt 5.68893152 -0.06345521 14.89701893 +Pt 1.41976042 2.44787012 14.937327 +Pt 4.20446892 2.36920794 15.04082717 +Pt 7.10880277 2.41144054 15.03871427 +Pt 2.84028465 4.89529757 14.90626449 +Pt 5.69054663 5.03631269 14.95651805 +Pt 8.5371441 4.89635481 14.89121153 +N 5.96456994 4.37842717 17.02073364 +C 6.04689149 3.23483093 16.57375761 +N 4.63419942 1.51548093 18.01717489 +C 4.73418353 2.07340253 16.97176146 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1881, +label = "O=CC[Pt] + N[Pt] <=> O=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60039e-13,'m^2/(molecule*s)'), n=1.6989, Ea=(79.3974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02377, dn = +|- 0.00302642, dEa = +|- 0.0190603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00313526 1.62692143 12.56910555 +Pt 2.83015933 1.62205919 12.58076655 +Pt 5.66181074 1.62417839 12.57984021 +Pt 1.43961389 4.08459562 12.6327797 +Pt 4.24817732 4.09537802 12.6684507 +Pt 7.06203993 4.07921153 12.62201068 +Pt 2.8269048 6.5151005 12.60991681 +Pt 5.66241822 6.51046951 12.60994286 +Pt 8.49128662 6.52299925 12.59042739 +Pt 0.00422355 -0.01647144 14.88070396 +Pt 2.83607709 -0.02481222 14.90770894 +Pt 5.6509872 -0.02249387 14.90893476 +Pt 1.40440795 2.38786698 14.91976317 +Pt 4.24531835 2.38558127 14.89890966 +Pt 7.09293127 2.38365568 14.91175159 +Pt 2.79293315 4.85607369 15.03987536 +Pt 5.70934038 4.83374541 15.06296373 +Pt 8.48881849 4.86025877 14.908601 +O 7.05641606 5.62636788 18.86356545 +C 5.69515915 4.78517503 17.10901953 +C 6.42352179 5.8382609 17.8339941 +H 5.92618878 3.79263649 17.51015002 +H 4.35950899 4.94191512 17.24221071 +H 6.34989579 6.87178113 17.41959794 +N 3.02644713 4.94210174 17.10125984 +H 2.60349752 4.1363939 17.56426897 +H 2.60629373 5.78203933 17.50329705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1882, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42926e-13,'m^2/(molecule*s)'), n=1.42688, Ea=(131.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01757, dn = +|- 0.00224349, dEa = +|- 0.0141295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02320261 1.69200055 12.57917575 +Pt 2.84452825 1.6533371 12.6016964 +Pt 5.65564665 1.67261079 12.61365307 +Pt 1.43030303 4.13128355 12.64941983 +Pt 4.22611508 4.11148427 12.64596488 +Pt 7.03256374 4.10247558 12.67796959 +Pt 2.82092186 6.54976985 12.59039164 +Pt 5.66921988 6.51907694 12.61037097 +Pt 8.47955429 6.55429161 12.56700442 +Pt 0.00814357 0.09635475 14.82564978 +Pt 2.803597 0.03929599 14.92410747 +Pt 5.60993273 0.04755323 14.86589141 +Pt 1.41267826 2.48070827 14.91133435 +Pt 4.18576162 2.4267255 14.99240219 +Pt 7.14332503 2.49519357 15.01914347 +Pt 2.68415557 5.00069653 15.06665858 +Pt 5.61820171 5.02555575 15.13821577 +Pt 8.44028426 4.97873105 14.91410362 +C 3.10878856 5.4659372 17.17772581 +C 4.20509204 4.74398539 16.66036989 +C 4.71665423 3.48184218 16.59051845 +H 2.44580387 4.94298967 17.86389825 +H 3.16494279 6.53877422 17.31281986 +H 5.85900065 2.84737534 17.19768572 +N 7.86718921 3.13545659 17.76677839 +N 6.98945494 2.47673569 17.03191897 +H 7.52615115 3.74818831 18.50266829 +H 8.77746268 3.33707623 17.35537007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1883, +label = "C=CC[Pt] + NC#[Pt] <=> C=CC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27432e-05,'m^2/(molecule*s)'), n=-0.356974, Ea=(258.048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01674, dn = +|- 0.00213951, dEa = +|- 0.0134746 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01526182 1.63252226 12.65069835 +Pt 2.83716388 1.63932613 12.58300751 +Pt 5.69173578 1.63336311 12.66170381 +Pt 1.40273515 4.08390169 12.57413597 +Pt 4.26013907 4.08544478 12.57466243 +Pt 7.08087251 4.07736795 12.61780484 +Pt 2.8309376 6.55069314 12.61205755 +Pt 5.64381268 6.57594783 12.6320512 +Pt 8.51890452 6.57098689 12.63841027 +Pt -0.01933929 -0.03488806 15.08863707 +Pt 2.83621602 0.01597343 14.94645378 +Pt 5.6865515 -0.03551372 15.12745363 +Pt 1.4218226 2.44131907 14.897883 +Pt 4.2428393 2.43442797 14.89335438 +Pt 7.06237121 2.60249397 15.08411511 +Pt 2.82275466 4.827489 14.8531955 +Pt 5.65760644 4.94934638 14.90061085 +Pt 8.50579348 4.94697111 14.9217557 +C 6.48472583 3.0239216 18.15205032 +C 7.28642232 2.45226437 17.08083823 +C 5.1438673 3.1568838 18.21328497 +H 7.06176289 3.31302837 19.03172484 +H 8.34175431 2.35985274 17.34590286 +H 7.00618252 1.08427593 17.06109474 +H 4.66828288 3.54459556 19.10753789 +H 4.49842473 2.85338698 17.39273086 +N 7.27354085 -0.93448743 17.6813915 +C 7.15914999 -0.09735379 16.61375593 +H 7.78769675 -1.80003049 17.57398508 +H 6.55357034 -0.9223626 18.3929357 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1884, +label = "O=CC=[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85675e-06,'m^2/(molecule*s)'), n=0.745331, Ea=(200.847,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04174, dn = +|- 0.0052686, dEa = +|- 0.0331815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 *4 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02415731 1.64954174 12.65579232 +Pt 2.82367287 1.56863077 12.64646936 +Pt 5.69587791 1.64904408 12.63574858 +Pt 1.44749945 4.04653979 12.55708673 +Pt 4.25112625 4.06876994 12.58732821 +Pt 7.07967459 4.08094876 12.60725833 +Pt 2.84298306 6.53495233 12.59109797 +Pt 5.66786353 6.53333451 12.65615613 +Pt 8.49845091 6.55530763 12.60131467 +Pt -0.00872645 0.04882415 14.93828784 +Pt 2.86888122 -0.12432546 15.21310512 +Pt 5.72992157 0.03672292 14.91460093 +Pt 1.45451671 2.42268282 14.94879084 +Pt 4.21218937 2.38305772 14.89223105 +Pt 7.1403483 2.5704887 15.24828598 +Pt 2.84728983 4.90109095 14.90933133 +Pt 5.57577055 4.88598416 14.94270185 +Pt 8.63884934 4.90444099 14.79798312 +O 5.63873434 4.29666736 18.77974674 +C 5.65233134 3.65266808 17.74878956 +C 6.4401506 4.01912005 16.52483326 +H 5.05711811 2.72391223 17.62864276 +H 7.07591198 5.09869372 16.95498502 +O 6.70614144 7.78141557 18.92531956 +C 6.3046963 7.05276141 18.03397353 +C 7.31619605 6.51952487 17.07203665 +H 5.23963693 6.82528762 17.87321368 +H 8.33337534 6.48083014 17.47134281 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1885, +label = "NN[Pt] + O=C=C[Pt] <=> NNC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16429e-12,'m^2/(molecule*s)'), n=1.11644, Ea=(101.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01466, dn = +|- 0.00187502, dEa = +|- 0.0118088 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *2 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0041299 1.62328098 12.61591509 +Pt 2.84490851 1.61161016 12.60808385 +Pt 5.68753445 1.64179651 12.64006319 +Pt 1.41350252 4.09868383 12.57741535 +Pt 4.24866695 4.08461461 12.59340515 +Pt 7.08149003 4.05487493 12.64633934 +Pt 2.85139449 6.549861 12.62436465 +Pt 5.67565695 6.52791607 12.61729817 +Pt 8.46560661 6.54742376 12.62188048 +Pt -0.03363034 -0.03902595 14.98014207 +Pt 2.81565358 0.03728112 15.14859511 +Pt 5.62281029 -0.0228852 14.91540836 +Pt 1.44934144 2.50522715 14.86922509 +Pt 4.26352675 2.46923968 14.91496076 +Pt 7.10936977 2.4486817 15.08641122 +Pt 2.82145776 4.89426648 14.92276469 +Pt 5.67123525 4.88430845 14.9278261 +Pt 8.49369106 4.92910119 14.93464281 +N 6.53084666 1.77888333 17.98775825 +N 7.53855139 2.10526478 17.10898644 +H 6.04513804 2.57139501 18.40324292 +H 5.87720588 1.12021289 17.57162354 +H 8.06187926 2.89033462 17.49993545 +O 2.6151994 0.98870388 17.89858087 +C 0.53471694 0.31349051 16.8133604 +C 1.96804268 0.61097508 16.94201094 +H 0.01955953 -0.09616458 17.68217625 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1886, +label = "NC[Pt] + [Pt]N=O <=> NC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14357e-12,'m^2/(molecule*s)'), n=1.51153, Ea=(111.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00993, dn = +|- 0.00127306, dEa = +|- 0.00801772 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01828096 1.64672555 12.57225662 +Pt 2.84795081 1.64377487 12.57863058 +Pt 5.6831399 1.6392879 12.58021523 +Pt 1.45686024 4.10471872 12.62499944 +Pt 4.26840902 4.11165248 12.654565 +Pt 7.07190268 4.10705173 12.62970758 +Pt 2.84833021 6.5252187 12.62944854 +Pt 5.67779828 6.52502051 12.63294665 +Pt 8.51271571 6.54246543 12.59229238 +Pt 0.04016753 0.05363504 14.90477843 +Pt 2.87758734 0.04239442 14.90433087 +Pt 5.68725693 0.04486811 14.91821837 +Pt 1.45106911 2.46463353 14.91401986 +Pt 4.28072203 2.46093963 14.89347008 +Pt 7.13006304 2.45395004 14.90938264 +Pt 2.85414733 4.95886002 15.09436336 +Pt 5.75131556 4.91432884 15.12322291 +Pt 8.5408737 4.92583888 14.9126119 +N 6.03766409 5.94273229 17.89813694 +C 5.75040183 4.8678692 17.13823976 +H 6.02423966 3.92839885 17.62582296 +H 4.28654906 4.68083322 17.23131255 +H 6.34513308 5.84840983 18.85560879 +H 5.90853708 6.87894751 17.53874433 +O 2.85772802 5.89964227 17.87493931 +N 3.14248767 4.94830938 17.16394873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1887, +label = "OC#[Pt] + C=[Pt] <=> C#[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61867e-09,'m^2/(molecule*s)'), n=1.70147, Ea=(237.33,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02458, dn = +|- 0.00312908, dEa = +|- 0.0197069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *4 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01514554 1.62577815 12.63806468 +Pt 2.82440186 1.62014484 12.59775277 +Pt 5.67689206 1.63240944 12.63443079 +Pt 1.41859804 4.04899485 12.63142708 +Pt 4.23974494 4.07487175 12.59714517 +Pt 7.07074878 4.04560497 12.63506114 +Pt 2.84893196 6.52859427 12.63183399 +Pt 5.65364118 6.52394987 12.60063912 +Pt 8.49470895 6.51814637 12.57582296 +Pt -0.01448784 -0.04862086 15.02193641 +Pt 2.86989435 -0.05979809 14.9168116 +Pt 5.63134338 -0.05421076 14.92111745 +Pt 1.42992984 2.43655756 15.00685325 +Pt 4.1933188 2.43636746 14.9180005 +Pt 6.938012 2.47634308 15.0953753 +Pt 2.81166048 4.88420507 14.94028393 +Pt 5.62478247 4.90281375 14.92171012 +Pt 8.49125698 4.89201467 14.92230735 +O 6.32955467 2.14898007 17.9192089 +C 7.21331743 2.23584017 16.95563097 +H 6.75333225 1.9494549 18.77485458 +C 0.99751179 1.03298212 16.40484971 +H 1.70514491 0.61021656 17.13221006 +H 0.03888746 1.63656157 17.03803386 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1888, +label = "CC(O)[Pt] + O=C(O)O[Pt] <=> CC(O)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80997e-18,'m^2/(molecule*s)'), n=2.5603, Ea=(81.2869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0098, dn = +|- 0.00125701, dEa = +|- 0.00791661 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02594075 1.65867298 12.62993092 +Pt 2.82159133 1.6502375 12.58537363 +Pt 5.67457302 1.66150248 12.62801805 +Pt 1.40472608 4.09921795 12.58684647 +Pt 4.24236373 4.10041394 12.58321969 +Pt 7.07180088 4.06864689 12.64869559 +Pt 2.81975279 6.55729377 12.59041834 +Pt 5.65792463 6.55224238 12.57750951 +Pt 8.48543369 6.55342991 12.58398573 +Pt -0.00843828 0.02775276 14.89828858 +Pt 2.80605309 0.04134552 14.91658249 +Pt 5.62520337 0.03726956 14.90249073 +Pt 1.40843295 2.48822394 14.91538406 +Pt 4.21982049 2.49500264 14.9087488 +Pt 7.07730802 2.52141021 15.19765462 +Pt 2.81400306 4.93131073 14.89656205 +Pt 5.63251654 4.95896877 14.90237075 +Pt 8.48347648 4.95645753 14.91162316 +O 8.38992116 2.22386752 17.85006478 +C 6.7180188 3.85913313 17.97110591 +C 7.22441793 2.61106991 17.30097784 +H 5.79050106 4.21731627 17.52536434 +H 7.47632457 4.65055836 17.94057027 +H 6.5357291 3.62427401 19.02746625 +H 6.42226603 1.52148433 17.33135574 +H 8.49234065 1.23856964 17.73879722 +O 6.0084027 -1.6196833 18.41871387 +O 5.80703983 0.44736228 17.67186278 +O 7.89103916 -0.40829394 18.03284066 +C 6.64829445 -0.4825842 18.03526487 +H 6.69131713 -2.2779999 18.62771277 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1889, +label = "NC[Pt] + OC#[Pt] <=> NC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97114e-16,'m^2/(molecule*s)'), n=2.62966, Ea=(171.157,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01532, dn = +|- 0.00195822, dEa = +|- 0.0123328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00379681 1.61168889 12.63544745 +Pt 2.82385104 1.64509431 12.58387204 +Pt 5.65066649 1.6569031 12.58005396 +Pt 1.44345096 4.09984768 12.6366996 +Pt 4.24001359 4.11367594 12.65546415 +Pt 7.06173505 4.09551264 12.60552055 +Pt 2.82543079 6.54305321 12.61387373 +Pt 5.63846724 6.5338109 12.64786657 +Pt 8.47299788 6.54052718 12.57696076 +Pt -0.0604336 0.0275542 15.09053367 +Pt 2.79019202 0.03008163 14.90302114 +Pt 5.55779771 0.06136181 14.86330686 +Pt 1.39501596 2.46429781 14.94107564 +Pt 4.20278966 2.47996097 14.91470003 +Pt 7.06999815 2.4490856 14.92170745 +Pt 2.75073567 4.94652734 15.11692505 +Pt 5.75319449 4.85664538 15.05124617 +Pt 8.48524354 4.90686499 14.90638832 +N 6.55596027 5.48771023 17.85715632 +C 5.58088585 4.89118457 17.10465039 +H 5.23467368 3.95339661 17.54611742 +H 4.51771209 5.54086871 17.04063811 +H 6.99760884 6.3343018 17.52593263 +H 6.67103832 5.2567463 18.83267396 +O 2.75709949 6.66512417 17.63029434 +C 3.39433691 6.23259323 16.52396155 +H 2.69387129 7.63901555 17.5999878 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1890, +label = "[Pt]C=CC=[Pt] + CC[Pt] <=> [Pt]C=CC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00001e-07,'m^2/(molecule*s)'), n=-0.538761, Ea=(175.517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03976, dn = +|- 0.00502284, dEa = +|- 0.0316337 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {15,D} +11 C u0 p0 c0 {9,D} {14,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01743421 1.61972039 12.6518207 +Pt 2.83353756 1.63035871 12.59280347 +Pt 5.68252768 1.61647271 12.65179289 +Pt 1.40579537 4.07056276 12.58344903 +Pt 4.26533972 4.06953686 12.58170735 +Pt 7.08046076 4.07196705 12.6042969 +Pt 2.83452827 6.53057325 12.62050722 +Pt 5.64824123 6.55580115 12.62586212 +Pt 8.51351691 6.55590061 12.6238894 +Pt -0.01186766 -0.05639796 15.08206057 +Pt 2.84086059 -0.01842345 14.93950395 +Pt 5.70070993 -0.07369155 15.09063475 +Pt 1.4228989 2.40525286 14.91922229 +Pt 4.2515908 2.40492251 14.91967476 +Pt 7.07693575 2.54091461 15.06830194 +Pt 2.84024438 4.78308312 14.87089105 +Pt 5.66244979 4.91562785 14.91487038 +Pt 8.50533026 4.90937534 14.90891076 +C 7.07436346 1.06708333 17.52982251 +C 7.10610202 -0.06046355 16.63099058 +C 7.03924291 2.33626477 17.03316051 +H 7.0607989 0.88699949 18.60707528 +H 6.99101555 3.21131561 17.67686864 +H 7.13314037 -1.06517062 17.13999178 +C 1.57933977 4.63487795 18.6300756 +C 3.00188142 4.87025263 18.3202602 +H 1.16262111 3.80980954 18.05420155 +H 0.96253464 5.52807389 18.44030287 +H 1.45803301 4.42993038 19.70496338 +H 3.55951978 4.18278901 17.69649237 +H 3.58483686 5.54820082 18.93470718 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1891, +label = "CC#[Pt] + O=C=[Pt] <=> C$[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00113871,'m^2/(molecule*s)'), n=-0.535933, Ea=(292.086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06091, dn = +|- 0.00761745, dEa = +|- 0.0479745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {8,D} +8 *1 C u0 p0 c0 {7,D} {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 *3 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03996771 1.64592228 12.65945485 +Pt 2.82516385 1.65832478 12.62009112 +Pt 5.64065979 1.64337211 12.65482145 +Pt 1.38988958 4.10320147 12.56873205 +Pt 4.23329285 4.0955669 12.61409323 +Pt 7.0389039 4.11112173 12.59857585 +Pt 2.81435115 6.57535505 12.62958482 +Pt 5.61081608 6.5597542 12.66181115 +Pt 8.48768853 6.57622448 12.61292831 +Pt -0.11965874 0.06128304 15.15159831 +Pt 2.76235349 0.0490805 14.92441913 +Pt 5.62602994 0.00925285 15.07944009 +Pt 1.37050566 2.49143791 14.91339743 +Pt 4.10414945 2.43160316 15.07058647 +Pt 7.10898927 2.51215053 15.02364197 +Pt 2.75799728 4.90785951 14.87589375 +Pt 5.59600614 5.09328477 15.05984507 +Pt 8.46885531 4.96231176 14.87411284 +C 7.84919398 0.23455468 17.56644523 +C 5.59290047 3.35423314 15.84477565 +H 7.33596815 1.04249609 18.10940208 +H 7.96668385 -0.67939573 18.1393865 +H 8.8260081 0.6367494 17.24848668 +O 5.37712885 -0.63542776 17.92666671 +C 5.96552536 -0.26737868 16.98009845 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1892, +label = "CC(O)[Pt] + O=C[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.67912e-18,'m^2/(molecule*s)'), n=1.98412, Ea=(124.028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0349, dn = +|- 0.00442028, dEa = +|- 0.0278388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *3 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02100742 1.64509947 12.65118945 +Pt 2.82129749 1.6360488 12.59057974 +Pt 5.67777455 1.64770322 12.64733266 +Pt 1.4069562 4.08240058 12.59997054 +Pt 4.23824733 4.0883339 12.59781542 +Pt 7.07011268 4.06634154 12.63653069 +Pt 2.82274434 6.53823567 12.59877548 +Pt 5.65293151 6.541487 12.59070111 +Pt 8.48478676 6.5395707 12.5840313 +Pt -0.01993709 -0.02106345 14.93840272 +Pt 2.81261714 -0.0007389 14.9199397 +Pt 5.63201605 -0.01746141 14.92090828 +Pt 1.41160335 2.44546719 14.96711011 +Pt 4.2070133 2.44772066 14.91548049 +Pt 7.04397694 2.44437014 15.16966932 +Pt 2.80867014 4.89776222 14.93200035 +Pt 5.6389118 4.91397886 14.91724165 +Pt 8.48430792 4.91260855 14.91212561 +O 8.49206334 1.72892335 17.71270605 +C 6.02252693 2.1417502 18.08554207 +C 7.1571602 2.56618023 17.18729029 +H 5.22921882 2.88328969 17.95613859 +H 6.3330682 2.16015234 19.13656891 +H 5.59899481 1.16897346 17.83655544 +H 7.53326281 3.550276 17.46754255 +H 9.21089438 1.96020768 17.01161323 +O 5.22534929 7.05169194 18.21387952 +C 4.22675168 7.59530089 17.85977124 +H 3.2091327 7.21980722 17.77294095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1893, +label = "CO[Pt] + [Pt] <=> CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.34485e-11,'m^2/(molecule*s)'), n=0.863456, Ea=(28.341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00561, dn = +|- 0.00072058, dEa = +|- 0.00453819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02338169 1.63911656 12.59069843 +Pt 2.85106958 1.65091064 12.57712536 +Pt 5.67712611 1.63945305 12.58067251 +Pt 1.41459606 4.1153896 12.65476049 +Pt 4.27245239 4.10028389 12.6072916 +Pt 7.09199783 4.09557258 12.61647061 +Pt 2.85707206 6.54404172 12.59979349 +Pt 5.68297197 6.53440691 12.60659753 +Pt 8.51651886 6.53187306 12.61925984 +Pt 0.05662015 0.01442334 14.93115276 +Pt 2.8745706 0.05051365 14.88907853 +Pt 5.7288567 0.03071297 14.90850463 +Pt 1.47926057 2.45298745 14.92110138 +Pt 4.30254771 2.47193874 14.92209381 +Pt 7.12690156 2.44011447 14.89255838 +Pt 2.91735751 4.91641973 14.94252267 +Pt 5.71478987 4.92136249 15.02261956 +Pt 8.58651428 4.91723747 15.02431793 +O 8.03532479 4.81754656 17.04787287 +C 8.39050532 5.90403214 17.90391215 +H 9.47904766 5.99288654 17.97556995 +H 7.97463675 6.85964609 17.5581992 +H 7.97714726 5.67466447 18.8925555 +H 6.54667128 4.91540398 16.42963005 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1894, +label = "O=C(O)O[Pt] + [Pt]N=C <=> OC(=O)ON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60506e-11,'m^2/(molecule*s)'), n=1.11562, Ea=(159.496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0167, dn = +|- 0.0021334, dEa = +|- 0.0134361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,D} {11,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *2 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00917334 1.61942787 12.64785539 +Pt 2.82039828 1.64136577 12.60052275 +Pt 5.65343211 1.6484839 12.58968293 +Pt 1.40829005 4.09818403 12.57593267 +Pt 4.23343198 4.09756857 12.5812231 +Pt 7.07431829 4.10029708 12.57007233 +Pt 2.8440142 6.56233241 12.63288179 +Pt 5.63770524 6.56519635 12.63353945 +Pt 8.47933236 6.55404851 12.58439509 +Pt -0.03674365 0.05576851 15.11708111 +Pt 2.8326324 0.03728708 14.92761672 +Pt 5.62276956 0.03131195 14.90096472 +Pt 1.40623009 2.51888717 14.91610381 +Pt 4.23032547 2.49021191 14.91876736 +Pt 7.04171871 2.51556009 14.90721087 +Pt 2.80080306 4.91621682 14.91172455 +Pt 5.64658001 4.90685572 14.87954372 +Pt 8.47869052 4.92813447 14.90712368 +O 6.93777071 5.20297434 18.48239071 +O 5.02275208 6.21533894 18.15973626 +O 6.956256 7.27280976 17.52250167 +C 6.3266943 6.32780687 18.00602926 +H 7.89028777 5.32857837 18.33295918 +N 4.15142383 7.41535617 17.12800204 +C 3.4161082 8.03050252 17.96248795 +H 2.71405013 8.76800534 17.57456017 +H 3.48617254 7.83471345 19.02610468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1895, +label = "ON=[Pt] + [Pt]N=O <=> N#[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11149e-08,'m^2/(molecule*s)'), n=1.3848, Ea=(123.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0649, dn = +|- 0.00810113, dEa = +|- 0.0510207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {6,S} +5 *4 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00874149 1.62368192 12.63587477 +Pt 2.8101908 1.62908317 12.6232638 +Pt 5.66775031 1.61410672 12.59647155 +Pt 1.41403013 4.04600126 12.62701271 +Pt 4.24790873 4.07417203 12.57903244 +Pt 7.08240689 4.05980895 12.61165918 +Pt 2.82890893 6.53120421 12.59976235 +Pt 5.65402264 6.53255697 12.61445977 +Pt 8.51385721 6.53250129 12.61391016 +Pt 0.08159227 -0.09851434 14.9893707 +Pt 2.84078026 -0.04482297 14.92135777 +Pt 5.57526457 -0.08001889 15.02893912 +Pt 1.44218638 2.41840717 15.13223368 +Pt 4.23193672 2.44273681 14.88764479 +Pt 7.06381759 2.51786893 14.97663994 +Pt 2.8400602 4.8494875 14.89325513 +Pt 5.66419038 4.87086903 14.91350794 +Pt 8.48823223 4.88060849 14.92300067 +O 7.94537057 1.51974606 17.76848008 +N 7.10687443 0.80132732 15.90787785 +H 8.15939093 0.67481752 18.20787012 +O 2.23655339 1.92727323 17.84617348 +N 1.38093137 2.4030023 17.2110399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1896, +label = "OC=[Pt] + [Pt]C#N <=> OC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03139e-14,'m^2/(molecule*s)'), n=1.82607, Ea=(153.458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03141, dn = +|- 0.00398468, dEa = +|- 0.0250954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,S} {7,S} +6 *4 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01459722 1.63237757 12.66309666 +Pt 2.78143819 1.60731184 12.6016179 +Pt 5.67267519 1.61730581 12.5828319 +Pt 1.42761211 4.06727894 12.59465033 +Pt 4.27396849 4.07656882 12.60081283 +Pt 7.09027186 4.07249389 12.63567059 +Pt 2.83649693 6.53534503 12.58501091 +Pt 5.65680894 6.48711514 12.64945292 +Pt 8.4914217 6.50698088 12.62016158 +Pt 0.00577473 -0.03251662 14.94387825 +Pt 2.83415732 -0.03529833 14.95088501 +Pt 5.68562606 -0.0070229 14.93064107 +Pt 1.44891233 2.39535082 15.01483658 +Pt 4.1915386 2.37720429 14.84678639 +Pt 6.98404992 2.39960815 15.0383831 +Pt 2.8994013 4.90698068 14.87245921 +Pt 5.69265008 4.88313382 15.13430732 +Pt 8.60107085 4.97685088 14.95721116 +O 5.47685271 3.22103812 17.61096153 +C 6.20223632 3.58491799 16.55758725 +H 7.57559437 3.91235892 17.05759848 +H 4.54634321 3.51890993 17.54398588 +N 9.63284664 3.10914697 17.06219666 +C 8.81005853 3.95133939 16.72097524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1897, +label = "CC(O)[Pt] + OO[Pt] <=> CC(O)=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68341e-17,'m^2/(molecule*s)'), n=1.67738, Ea=(40.1683,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01719, dn = +|- 0.0021954, dEa = +|- 0.0138265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02256757 1.65766538 12.64563838 +Pt 2.80558983 1.64709571 12.61331009 +Pt 5.68102975 1.65663171 12.64253927 +Pt 1.40428286 4.07873588 12.61233568 +Pt 4.23551088 4.0886111 12.58878366 +Pt 7.06898983 4.07634011 12.62449216 +Pt 2.81731394 6.54341124 12.57849371 +Pt 5.65191726 6.54403902 12.58073255 +Pt 8.48300028 6.55224484 12.5706754 +Pt -0.03399735 -0.01422687 14.89522204 +Pt 2.80635749 -0.01833128 14.91891904 +Pt 5.61723143 -0.01680112 14.91053397 +Pt 1.41425004 2.46617075 14.97337039 +Pt 4.21726047 2.4536679 14.91332083 +Pt 6.99225902 2.44242198 15.15725005 +Pt 2.81218903 4.92903118 14.9107549 +Pt 5.62169575 4.9232626 14.90336457 +Pt 8.4621559 4.93473015 14.90344662 +O 6.77486296 3.81339735 17.75059317 +C 6.37798461 1.52889378 18.07183428 +C 7.03124513 2.58558826 17.22496305 +H 5.28841166 1.65743405 18.03937085 +H 6.69662894 1.64963151 19.11313141 +H 6.63079896 0.52815529 17.72630631 +H 8.3755248 2.41407623 17.17270699 +H 7.20763989 4.49556229 17.19452371 +O 1.76125849 1.4681849 17.97076484 +O 1.11974184 2.483238 17.14170209 +H 1.70915627 0.67641964 17.39129621 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1898, +label = "CCC(=O)[Pt] + O=C(O)[Pt] <=> CCC(=O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06778e-19,'m^2/(molecule*s)'), n=2.34104, Ea=(161.994,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02472, dn = +|- 0.0031462, dEa = +|- 0.0198147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {9,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01857987 1.62476666 12.58692779 +Pt 2.79309632 1.66178397 12.61398815 +Pt 5.65687593 1.63264465 12.6120863 +Pt 1.38757247 4.08397122 12.63368955 +Pt 4.25186078 4.09657735 12.63930968 +Pt 7.07204584 4.07110748 12.59447392 +Pt 2.81023171 6.52397724 12.58299403 +Pt 5.6545183 6.51955661 12.59987768 +Pt 8.48377526 6.52272005 12.60058602 +Pt -0.04410205 -0.05109455 14.87527364 +Pt 2.81979775 0.01406013 14.88975732 +Pt 5.63213854 -0.02312532 14.92327567 +Pt 1.41287891 2.42085016 14.96495492 +Pt 4.23054939 2.41407608 14.94180639 +Pt 7.06232602 2.40058258 14.97914325 +Pt 2.77135957 4.890406 14.93050806 +Pt 5.59958194 4.86620683 14.95844864 +Pt 8.41061172 4.92628117 15.02729133 +O 6.34592582 4.86961882 16.98950642 +C 8.46323527 5.18560233 18.08246519 +C 7.8662592 4.98702197 19.48336556 +C 7.61211808 4.60223081 16.9465445 +H 8.52936867 6.25809615 17.8592679 +H 9.47053279 4.7728048 18.01658836 +H 7.84545884 3.93325536 19.76338464 +H 8.48284339 5.51861658 20.21128624 +H 6.85234663 5.38636204 19.5362269 +O 7.06343995 2.18317252 17.93549372 +O 9.09134804 2.38307056 17.03036169 +C 7.85826716 2.71033943 16.95237735 +H 6.168781 2.55174761 17.82982007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1899, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.1274e-16,'m^2/(molecule*s)'), n=2.38691, Ea=(234.113,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02918, dn = +|- 0.00370614, dEa = +|- 0.0233412 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03856001 1.64577885 12.59345745 +Pt 2.83537188 1.64587024 12.60906046 +Pt 5.63281347 1.67270344 12.6271957 +Pt 1.36902044 4.10572254 12.60558666 +Pt 4.24598773 4.09270937 12.60693008 +Pt 7.06352677 4.10778125 12.66945411 +Pt 2.81002258 6.57230913 12.55539024 +Pt 5.6403538 6.49397642 12.67085234 +Pt 8.47039954 6.52834806 12.62469851 +Pt -0.03278318 0.04276151 14.9300737 +Pt 2.76983531 0.03372464 14.92576695 +Pt 5.65576975 0.07880456 14.89406061 +Pt 1.35274861 2.45337956 14.88452561 +Pt 4.06287201 2.43534052 15.04325119 +Pt 7.10830835 2.44364326 14.97239938 +Pt 2.81304618 4.99219882 14.81024801 +Pt 5.59342963 4.98717794 15.16911295 +Pt 8.5877898 5.04825486 15.09348698 +C 3.90202569 2.96482562 17.16420222 +C 5.07619533 3.54777783 16.64442637 +C 6.42435377 3.38821404 16.58661104 +H 4.02138017 2.09942556 17.81220735 +H 3.01287338 3.55907001 17.32761516 +H 7.44481502 4.06010335 17.21184014 +O 9.27454738 5.54546257 17.84766471 +C 8.51021209 4.90044523 16.98668522 +H 9.02082218 5.32009053 18.76213398 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1900, +label = "ON[Pt] + N[Pt] <=> NNO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40256e-12,'m^2/(molecule*s)'), n=1.05992, Ea=(58.5747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00184, dn = +|- 0.000236933, dEa = +|- 0.0014922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {7,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02175175 1.651926 12.65065364 +Pt 2.82140143 1.62469477 12.56742229 +Pt 5.67756938 1.63810202 12.60943595 +Pt 1.42701078 4.08365172 12.58209842 +Pt 4.25946052 4.09398352 12.6084032 +Pt 7.07592131 4.08280803 12.64626704 +Pt 2.84217346 6.54216375 12.59783091 +Pt 5.67043895 6.51298786 12.64271367 +Pt 8.50036342 6.54570948 12.58480624 +Pt 0.04148206 0.01251094 14.93270348 +Pt 2.89189698 0.03393367 14.95077371 +Pt 5.69421017 -0.00320795 14.92574117 +Pt 1.49107745 2.46353813 14.9326895 +Pt 4.24463186 2.43767268 14.87291001 +Pt 7.17157509 2.43688677 15.01313143 +Pt 2.84698954 4.9190985 14.92432876 +Pt 5.68696528 4.96014399 15.0026609 +Pt 8.57462061 4.94394355 14.89486583 +O 6.33909009 5.50659048 17.89658382 +N 5.81953797 4.574696 17.01086826 +H 4.98984317 4.20700587 17.48405517 +H 6.95933612 6.03257698 17.34143279 +N 6.90482781 2.76928285 16.98278766 +H 6.38186188 2.07217445 17.51150747 +H 7.72395021 3.0775409 17.50298954 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1901, +label = "[Pt]=CCC=[Pt] + N=C=[Pt] <=> [Pt]=CCC#[Pt] + NC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.99311e-08,'m^2/(molecule*s)'), n=0.5342, Ea=(181.992,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01201, dn = +|- 0.00153795, dEa = +|- 0.009686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {12,D} +7 *4 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {6,D} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *6 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04318902 1.62219234 12.54038445 +Pt 2.8753965 1.67707049 12.63399244 +Pt 5.62440621 1.60984896 12.59395052 +Pt 1.41448632 4.11059029 12.63817258 +Pt 4.25460669 4.11714496 12.71862507 +Pt 7.06027182 4.0945007 12.60546854 +Pt 2.82724571 6.5401265 12.62194696 +Pt 5.67469469 6.51005056 12.65429394 +Pt 8.48873778 6.5225597 12.6307256 +Pt 0.00776 0.05370167 14.9243497 +Pt 2.82228918 0.11593701 14.8964145 +Pt 5.62183162 0.0251324 15.03528241 +Pt 1.41650725 2.44788185 14.91413296 +Pt 4.3138327 2.5272401 15.17947387 +Pt 7.07562615 2.33600415 14.74494805 +Pt 2.75870144 4.95868282 15.06287624 +Pt 5.59175022 5.09561648 15.29206448 +Pt 8.35310736 4.75419723 15.04334725 +C 6.38368275 3.62458749 17.43340539 +C 5.03037818 3.65610849 16.72708629 +C 7.07570545 4.79945774 16.72973397 +H 6.2739899 3.82972547 18.50815418 +H 6.94356322 2.68523059 17.32569132 +H 4.20943354 3.97832761 17.36883597 +H 8.17320207 5.47578644 17.4909703 +N 9.38718541 5.71022721 17.50866442 +C 9.7148605 5.73078556 16.23007736 +H 9.85118481 6.34087293 18.15732213 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1902, +label = "CC#[Pt] + NC=[Pt] <=> NC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98114e-14,'m^2/(molecule*s)'), n=1.90777, Ea=(157.357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05399, dn = +|- 0.00677424, dEa = +|- 0.042664 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00790724 1.62889928 12.62298745 +Pt 2.81985653 1.63920813 12.60521285 +Pt 5.65939333 1.63848398 12.60275774 +Pt 1.40381294 4.09810478 12.61132347 +Pt 4.24154486 4.08973703 12.59677415 +Pt 7.07627481 4.10037825 12.61119458 +Pt 2.84590419 6.55672808 12.63910858 +Pt 5.63437033 6.55749696 12.6481915 +Pt 8.48599173 6.51189564 12.6201453 +Pt -0.00678073 -0.00687151 15.15613996 +Pt 2.83864918 0.00797467 14.92771726 +Pt 5.62677097 0.00761192 14.92267898 +Pt 1.45320987 2.45862031 14.95850266 +Pt 4.22916644 2.46066426 14.93233219 +Pt 6.99994898 2.45857507 14.95110047 +Pt 2.84026794 4.92549863 14.91782742 +Pt 5.6299934 4.92093776 14.92727382 +Pt 8.48163342 4.94845304 15.12614986 +C 8.46811145 2.83326612 17.53869331 +C 8.46676172 3.16279865 16.15396267 +H 9.39214091 2.97435699 18.09995033 +H 7.5507346 2.98634711 18.10796275 +H 8.42319466 1.36982017 17.37740365 +N -0.88190005 -0.6005379 17.94586213 +C 0.05841894 0.10135524 17.24194304 +H -0.60432755 -1.318502 18.59915217 +H -1.82420736 -0.66633084 17.58450712 +H 1.0599758 -0.08473696 17.63828015 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1903, +label = "O=CC[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.58585e-19,'m^2/(molecule*s)'), n=2.68429, Ea=(22.4305,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05107, dn = +|- 0.00641723, dEa = +|- 0.0404155 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01038421 1.64079273 12.56050513 +Pt 2.81607622 1.6239066 12.5717311 +Pt 5.66423053 1.61545589 12.59775524 +Pt 1.42721922 4.09956598 12.63822555 +Pt 4.22351729 4.1018466 12.61969931 +Pt 7.04539983 4.10517436 12.62096291 +Pt 2.80527558 6.52391282 12.65019577 +Pt 5.65282155 6.51974465 12.60306505 +Pt 8.49994895 6.54155354 12.63428206 +Pt -0.01236687 0.03808386 14.86412473 +Pt 2.78628251 0.00269862 14.90960137 +Pt 5.60568042 0.01320491 15.02908405 +Pt 1.38183539 2.43260749 14.90483756 +Pt 4.22977442 2.42226367 14.8413395 +Pt 7.07873911 2.45775623 14.90136877 +Pt 2.81553511 4.87882487 15.09908402 +Pt 5.65529059 4.90568283 15.05671751 +Pt 8.45413443 4.87828036 14.92434703 +O 3.32898714 3.48200374 17.86769656 +C 5.12784106 4.94878829 17.08231363 +C 3.78872771 4.32657402 17.16021639 +H 5.07824229 5.99758901 17.38043212 +H 5.8407901 4.3802554 17.68264825 +H 2.65726693 5.27830823 16.66629145 +O 9.95382857 7.43176166 17.0528146 +H 9.21398984 7.98308453 17.35630795 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1904, +label = "CCC[Pt] + NC#[Pt] <=> CCC=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12306e-12,'m^2/(molecule*s)'), n=0.524268, Ea=(189.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02028, dn = +|- 0.0025864, dEa = +|- 0.0162891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01793649 1.60683295 12.63701399 +Pt 2.8372538 1.64380436 12.5841833 +Pt 5.66657891 1.65801577 12.57800142 +Pt 1.45334668 4.0960207 12.62776476 +Pt 4.25639469 4.11231522 12.65337002 +Pt 7.06907994 4.1014014 12.6229042 +Pt 2.84220151 6.53904381 12.61268257 +Pt 5.65200311 6.52877173 12.65859262 +Pt 8.48509236 6.53703702 12.57441457 +Pt -0.03412742 0.00737394 15.10816097 +Pt 2.82906055 0.04118049 14.89982402 +Pt 5.59348066 0.06033684 14.84957788 +Pt 1.42981272 2.46590176 14.94327694 +Pt 4.23441479 2.48519716 14.91309298 +Pt 7.10957528 2.4443577 14.91587294 +Pt 2.80091764 4.96175517 15.10182284 +Pt 5.79721431 4.86673336 15.08361055 +Pt 8.54218315 4.91290118 14.90753942 +C 6.49462902 5.70588219 17.98195488 +C 6.05216382 5.63286139 19.45121438 +C 5.6430649 4.88676669 17.05610146 +H 6.53350473 6.74432886 17.63047424 +H 7.52347744 5.32670347 17.87216481 +H 5.04400985 6.0358053 19.57535291 +H 6.72240194 6.21859819 20.08470361 +H 6.05756388 4.60185055 19.81559801 +H 5.2410677 3.96168087 17.48720389 +H 4.36772628 5.52697962 17.07994073 +N 2.78246837 6.7673179 17.67215053 +C 3.47345557 6.23530405 16.61437326 +H 2.43567206 6.13139881 18.38103845 +H 2.18330788 7.56230769 17.47637195 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1905, +label = "OCC#[Pt] + N=[Pt] <=> ON[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.3791e-12,'m^2/(molecule*s)'), n=1.11509, Ea=(260.212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0154, dn = +|- 0.00196907, dEa = +|- 0.0124012 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00359386 1.653489 12.60469264 +Pt 2.8433799 1.65353646 12.60217109 +Pt 5.66889675 1.64254462 12.62072262 +Pt 1.4226218 4.10442829 12.59360666 +Pt 4.25521223 4.10861796 12.60867735 +Pt 7.07914899 4.11358909 12.60521102 +Pt 2.81481558 6.57454578 12.65427935 +Pt 5.66312291 6.52608178 12.6200792 +Pt 8.5158854 6.56876121 12.63628242 +Pt 0.0404636 0.04234582 14.93789913 +Pt 2.81471395 0.03829296 14.91824367 +Pt 5.66786705 0.03363239 15.11485642 +Pt 1.43704564 2.49404448 14.93098207 +Pt 4.20488562 2.47310638 14.97000981 +Pt 7.16969242 2.48074735 14.94983217 +Pt 2.82497043 4.94503047 14.91583168 +Pt 5.67198395 5.00490462 15.10114726 +Pt 8.52621558 4.94787793 14.91623247 +O 6.23545869 1.34068188 17.80564388 +C 5.74340597 3.01938876 17.51556175 +C 5.68346356 3.2436923 16.08934816 +H 4.80515819 3.00156474 18.06567307 +H 6.56862562 3.48405067 18.05413242 +H 7.11354732 1.3208036 17.35124692 +N 5.57782122 0.1146396 17.15375715 +H 4.60389664 0.28772315 17.43291983 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1906, +label = "CCC[Pt] + O[Pt] <=> O=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11652e-17,'m^2/(molecule*s)'), n=1.40393, Ea=(136.067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03656, dn = +|- 0.00462667, dEa = +|- 0.0291386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 O u0 p2 c0 {13,S} {14,S} +13 *3 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 O u0 p2 c0 {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00709615 1.59812719 12.62959109 +Pt 2.82429325 1.62794582 12.58071544 +Pt 5.6553907 1.63923091 12.57717514 +Pt 1.4404867 4.08674778 12.63295809 +Pt 4.24492039 4.09406097 12.62823249 +Pt 7.05527796 4.0928933 12.60522175 +Pt 2.8231 6.53524046 12.59400485 +Pt 5.64694971 6.51819951 12.63490106 +Pt 8.47930882 6.52987653 12.57818239 +Pt -0.05698333 0.08315506 14.97974015 +Pt 2.79219121 0.00633618 14.90412612 +Pt 5.56992393 0.03405894 14.87806376 +Pt 1.39391722 2.4494753 14.93528503 +Pt 4.19946927 2.44716816 14.89958926 +Pt 7.06273246 2.43341346 14.90795172 +Pt 2.71587039 4.89460873 14.97705977 +Pt 5.76193124 4.81362631 15.02570826 +Pt 8.47927101 4.90123195 14.9177163 +C 6.2684566 5.78084462 18.2827453 +C 6.5896799 5.2305268 19.68100722 +C 5.67864 4.68036406 17.39940442 +H 5.5699789 6.61866505 18.36311968 +H 7.18023775 6.17101981 17.82021077 +H 5.68769614 4.86040514 20.17539644 +H 7.02087701 6.01311773 20.31010321 +H 7.30691791 4.40674735 19.62601207 +H 6.41609422 3.89453792 17.22385079 +H 4.82025588 4.17372489 17.85916915 +O 3.63180751 6.06956549 16.40683668 +H 4.79952383 5.34208624 16.64603966 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1907, +label = "ON=[Pt] + C$[Pt] <=> N#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68072e-08,'m^2/(molecule*s)'), n=1.22475, Ea=(360.284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03399, dn = +|- 0.00430699, dEa = +|- 0.0271253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *1 C u0 p0 c0 {6,Q} +6 *2 X u0 p0 c0 {5,Q} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 *3 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04009274 1.60279389 12.68877549 +Pt 2.81639034 1.60448738 12.57564385 +Pt 5.67235436 1.62077824 12.64919501 +Pt 1.40541639 4.0576802 12.57661585 +Pt 4.2336224 4.05911066 12.58549864 +Pt 7.06846422 4.05346654 12.5965318 +Pt 2.84802443 6.52306899 12.65362787 +Pt 5.61815913 6.53663523 12.63696845 +Pt 8.4818442 6.51859403 12.56764139 +Pt -0.0409628 -0.12025691 15.24241609 +Pt 2.81186314 -0.08083467 14.91276944 +Pt 5.5872038 -0.11173209 14.91482262 +Pt 1.41776935 2.38321401 14.90566914 +Pt 4.17792749 2.37235782 14.90792464 +Pt 7.0126201 2.33689001 15.04637127 +Pt 2.78830256 4.80044771 14.91648594 +Pt 5.63246467 4.82593463 14.88306391 +Pt 8.47547677 4.85170464 14.88893579 +O 7.38985805 1.2523773 17.6319135 +N 7.16767196 2.61963965 16.88907046 +H 7.73618325 1.51171875 18.50781725 +C -0.09848121 -0.01754184 17.05258777 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1908, +label = "CC#[Pt] + [Pt] <=> C$[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00995858,'m^2/(molecule*s)'), n=-1.0085, Ea=(250.98,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04427, dn = +|- 0.00558099, dEa = +|- 0.0351489 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {4,T} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00363616 1.62063806 12.62274402 +Pt 2.84291428 1.61925102 12.59366072 +Pt 5.68101472 1.61706414 12.62287263 +Pt 1.42826195 4.07369004 12.59430494 +Pt 4.2621515 4.07620828 12.59410997 +Pt 7.09286168 4.0565217 12.62014377 +Pt 2.8407371 6.53290255 12.62255323 +Pt 5.65823976 6.53514298 12.62997905 +Pt 8.52058472 6.53096163 12.61955205 +Pt 0.12310983 -0.08104237 15.03512193 +Pt 2.87137686 -0.0287226 14.9315568 +Pt 5.61740897 -0.0767549 15.0548983 +Pt 1.4671404 2.43805174 14.92019024 +Pt 4.24834762 2.43978868 14.91697941 +Pt 7.10746997 2.5158457 15.05812403 +Pt 2.85979333 4.84799658 14.92084048 +Pt 5.69727066 4.86867088 14.93184556 +Pt 8.52373382 4.87570415 14.93284165 +C 6.97504793 0.87898214 17.98371518 +C 7.09487712 0.79923896 16.03340948 +H 7.16432445 1.93212748 18.14828417 +H 5.93666353 0.57918781 18.03717803 +H 7.61428938 0.22887816 18.59307417 +H 7.77646682 0.39593702 16.96526672 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1909, +label = "[Pt]=CCC=[Pt] + O=CO[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27265e-12,'m^2/(molecule*s)'), n=1.6093, Ea=(135.837,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02423, dn = +|- 0.0030842, dEa = +|- 0.0194242 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03837475 1.60764833 12.53834187 +Pt 2.87134629 1.65386472 12.61291208 +Pt 5.6429015 1.62225155 12.59655044 +Pt 1.40138268 4.09509343 12.64059093 +Pt 4.25256553 4.08565716 12.6664456 +Pt 7.07020917 4.08309023 12.61887541 +Pt 2.84110712 6.52298637 12.60208777 +Pt 5.6808774 6.50578575 12.62739657 +Pt 8.50226221 6.5059234 12.62382517 +Pt 0.03317465 -0.02219787 14.92255037 +Pt 2.88091425 0.05830822 14.88844285 +Pt 5.66775377 -0.04296866 14.92784391 +Pt 1.45902284 2.40442893 14.9157733 +Pt 4.38755422 2.41569346 15.14451626 +Pt 7.17551733 2.30089884 14.79267355 +Pt 2.73041214 4.89709424 14.94386757 +Pt 5.64196482 4.98476108 15.11813085 +Pt 8.43921814 4.79624686 15.10110389 +C 6.49779663 3.61772483 17.34030898 +C 5.18850597 3.57928896 16.56876644 +C 7.12349165 4.8284551 16.63599752 +H 6.3440046 3.82023394 18.40925557 +H 7.09797825 2.6976585 17.27142722 +H 4.0150245 4.09769436 17.18151555 +H 7.23942333 5.70791136 17.26830414 +O 3.00499645 4.66661334 17.41773388 +O 1.04435584 4.34060175 18.50037418 +C 2.22628867 4.09891272 18.34280268 +H 2.77255535 3.37667221 18.97764173 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1910, +label = "O=CC=[Pt] + C$[Pt] <=> O=CC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.21435e-07,'m^2/(molecule*s)'), n=0.839858, Ea=(200.956,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05923, dn = +|- 0.00741376, dEa = +|- 0.0466917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 C u0 p0 c0 {8,Q} +8 *2 X u0 p0 c0 {7,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00784894 1.6403111 12.6244352 +Pt 2.82984455 1.63575106 12.57256081 +Pt 5.67778952 1.64381689 12.60802502 +Pt 1.42957 4.09950699 12.59753212 +Pt 4.25870047 4.10528989 12.6256006 +Pt 7.08728929 4.10997022 12.61844807 +Pt 2.81760806 6.56301377 12.64075901 +Pt 5.66252759 6.50749003 12.62566134 +Pt 8.52255818 6.56244092 12.62734298 +Pt 0.05643467 -0.00568264 14.9359826 +Pt 2.81542034 8.583e-05 14.91210749 +Pt 5.70639059 0.02570406 15.14888254 +Pt 1.43982251 2.46346267 14.91302954 +Pt 4.16862653 2.46331938 14.9139716 +Pt 7.19464462 2.51984269 15.00302489 +Pt 2.85953245 4.93921262 14.94692026 +Pt 5.67660939 4.94341658 15.16169913 +Pt 8.57757192 4.97156658 14.92713012 +O 8.17299099 3.4253605 18.29263908 +C 7.40085215 4.18521306 17.73310139 +C 6.59075634 3.83324068 16.53031255 +H 7.17817681 5.1991339 18.12020498 +H 5.79948 2.77103542 16.96479041 +C 5.57155111 1.77415071 16.08190822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1911, +label = "O=C=C[Pt] + OC#[Pt] <=> O=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.37792e-09,'m^2/(molecule*s)'), n=1.5974, Ea=(225.492,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02259, dn = +|- 0.00287815, dEa = +|- 0.0181265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00421081 1.6303767 12.61456031 +Pt 2.80368514 1.63129909 12.60227255 +Pt 5.66888544 1.6328421 12.61798449 +Pt 1.40005529 4.0672192 12.61358142 +Pt 4.25443314 4.09118729 12.6388378 +Pt 7.05448712 4.08452954 12.63065441 +Pt 2.81657139 6.53120078 12.58716066 +Pt 5.64785774 6.50282627 12.6377094 +Pt 8.48473596 6.50712766 12.62025816 +Pt -0.06189125 0.00030492 14.9095378 +Pt 2.81372758 -0.00091568 14.92204912 +Pt 5.62303304 -0.01287395 14.92229558 +Pt 1.46949154 2.38377845 15.06758632 +Pt 4.20348026 2.41117294 14.91906186 +Pt 7.01200799 2.41215951 14.97971197 +Pt 2.76342277 4.90441128 14.90831525 +Pt 5.51557828 4.94612214 15.13248912 +Pt 8.46479646 4.92268675 14.99069108 +O 9.63644048 2.45998246 18.01644646 +C 8.04231842 3.4828009 16.40792812 +C 9.18639142 2.77564817 16.95285155 +H 7.07374597 4.04544859 17.11677072 +O 4.88866662 4.87983493 17.93898766 +C 5.7840407 4.70108029 17.00533789 +H 5.22861594 4.64949731 18.82436098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1912, +label = "O=CC=[Pt] + N#[Pt] <=> O=CC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.52637e-07,'m^2/(molecule*s)'), n=0.923845, Ea=(205.201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06503, dn = +|- 0.00811658, dEa = +|- 0.051118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01194284 1.62839029 12.59567001 +Pt 2.84938686 1.64226886 12.58478761 +Pt 5.66727271 1.62893696 12.61164323 +Pt 1.41253165 4.10067522 12.61013249 +Pt 4.25124359 4.09597434 12.62918013 +Pt 7.08214041 4.09406074 12.60618983 +Pt 2.82098249 6.55463053 12.62927308 +Pt 5.66633955 6.51657012 12.60249225 +Pt 8.52723099 6.53127511 12.65536658 +Pt 0.04722917 -0.04141015 14.93048613 +Pt 2.80850555 -0.00136683 14.90525588 +Pt 5.66488998 -0.02221366 15.13157123 +Pt 1.46988305 2.44040373 14.89817794 +Pt 4.19217248 2.47485515 14.97605101 +Pt 7.24043288 2.37550058 14.94157228 +Pt 2.81548795 4.92707353 14.93410824 +Pt 5.63906683 4.92558738 15.07102132 +Pt 8.48742814 4.90810048 15.01988174 +O 8.23290724 3.61312825 18.2887368 +C 7.52351572 4.35953366 17.63868081 +C 6.91428133 3.99075566 16.3151935 +H 7.23233009 5.3684086 17.98742937 +H 6.20925231 2.84999986 16.67302965 +N 5.57894839 1.74734023 16.15505789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1913, +label = "CC(O)=[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47062e-11,'m^2/(molecule*s)'), n=0.437663, Ea=(96.5237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01815, dn = +|- 0.002317, dEa = +|- 0.0145924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 *4 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *3 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00778744 1.64249507 12.63837427 +Pt 2.82776751 1.64097269 12.59729485 +Pt 5.68189593 1.65095213 12.63447843 +Pt 1.42884158 4.0583323 12.64685106 +Pt 4.24815228 4.09017434 12.60005803 +Pt 7.07784764 4.0672051 12.63613007 +Pt 2.86962813 6.54689947 12.64312059 +Pt 5.65957149 6.54158596 12.60001922 +Pt 8.50947896 6.52880077 12.56413756 +Pt 0.00167384 0.00838089 15.05870548 +Pt 2.87467321 -0.02053789 14.8926453 +Pt 5.64433605 -0.01159351 14.89772181 +Pt 1.3980247 2.47133416 15.04983261 +Pt 4.20160385 2.46602977 14.91789193 +Pt 6.9602229 2.51104031 15.11262247 +Pt 2.82252394 4.91644606 14.95202848 +Pt 5.63592812 4.93340233 14.92460368 +Pt 8.49196694 4.92681144 14.91539274 +O 7.4724528 3.56163774 17.76450718 +C 6.38604711 1.41262528 17.97913729 +C 7.17090739 2.38663674 17.12901173 +H 5.33860225 1.72827959 18.01267347 +H 6.42259554 0.40725686 17.5579116 +H 6.78502988 1.38785982 19.00352491 +H 7.36213151 3.45657979 18.72746585 +C 1.6202718 0.73074375 17.68984946 +C 2.27349963 1.59416122 18.49120979 +C 0.88650806 1.13540454 16.48467532 +H 1.56608569 -0.3245734 17.95258929 +H 2.76699089 1.25017685 19.39257358 +H 2.34290566 2.64885547 18.24657607 +H -0.15044358 1.74170859 16.97539384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1914, +label = "CC[Pt] + ON=[Pt] <=> CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43694e-16,'m^2/(molecule*s)'), n=2.58184, Ea=(122.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01476, dn = +|- 0.00188832, dEa = +|- 0.0118926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *1 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01106159 1.59698443 12.64663366 +Pt 2.84191793 1.63366449 12.57853818 +Pt 5.67485911 1.62773346 12.59371927 +Pt 1.42109205 4.0776818 12.5692341 +Pt 4.27631568 4.09481869 12.6332794 +Pt 7.06484278 4.09388336 12.63172132 +Pt 2.85513704 6.54093555 12.63116164 +Pt 5.6602726 6.52375769 12.65900418 +Pt 8.50286434 6.52948064 12.57897492 +Pt 0.01752673 -0.01564055 15.10122095 +Pt 2.87767524 0.00940298 14.89159874 +Pt 5.66373082 -0.00796278 14.92916814 +Pt 1.44620593 2.45941387 14.91170185 +Pt 4.26131481 2.43226908 14.9084699 +Pt 7.0891412 2.4541602 14.91260256 +Pt 2.82179338 4.87101024 14.90120665 +Pt 5.70292084 4.89488194 15.14680117 +Pt 8.53365142 4.89598642 14.91259588 +C 5.00677968 4.16524 18.05543567 +C 5.73222371 5.08732076 17.12322861 +H 3.99581349 3.9265387 17.7231591 +H 4.96521747 4.59417727 19.06327669 +H 5.56872054 3.22334495 18.12001715 +H 6.68825244 5.46043587 17.50787891 +H 5.08715199 6.29532735 17.28254319 +O 3.1962298 6.95275529 17.76222353 +N 4.36172379 7.24320481 17.10263769 +H 2.47150317 6.87555737 17.08339623 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1915, +label = "CC(O)=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07036e-08,'m^2/(molecule*s)'), n=0.498276, Ea=(107.024,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01842, dn = +|- 0.00235219, dEa = +|- 0.014814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04243003 1.61460056 12.68152999 +Pt 2.81559469 1.63855215 12.57766989 +Pt 5.67016188 1.65101291 12.61357869 +Pt 1.42261488 4.09036092 12.61270571 +Pt 4.22789808 4.09359146 12.60459673 +Pt 7.07566799 4.06255285 12.59655921 +Pt 2.82932251 6.53543896 12.63291938 +Pt 5.63393999 6.55792443 12.61032183 +Pt 8.48017857 6.54326294 12.56399576 +Pt -0.00228475 -0.02782987 15.11357172 +Pt 2.82279705 0.0041479 14.91283535 +Pt 5.61425858 0.00343913 14.87294582 +Pt 1.39876174 2.42940714 14.90357959 +Pt 4.21271327 2.43408307 14.89275183 +Pt 7.05488268 2.48322503 15.11369497 +Pt 2.79864686 4.88643285 14.97874224 +Pt 5.66940045 4.91368941 14.86885091 +Pt 8.46680231 4.93337363 14.87942487 +O 7.68774422 3.59334741 17.65398 +C 6.55739535 1.51019376 17.87739345 +C 7.02675968 2.56449063 17.08182982 +H 6.5583267 1.6561362 18.96106986 +H 5.71948497 0.93487678 17.49389717 +H 7.52000574 0.54925243 17.58647597 +H 7.6189287 3.54336345 18.62555507 +O -1.33040293 -2.4225199 17.1423812 +C -0.53487167 -1.57793891 17.68072874 +C -0.01101689 -0.38918908 17.13382026 +H -0.33769221 -1.76691427 18.74832599 +H 0.86182699 -0.00043659 17.66384102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1916, +label = "O=C(O)O[Pt] + O[Pt] <=> O=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.67131e-17,'m^2/(molecule*s)'), n=1.15646, Ea=(35.5865,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06363, dn = +|- 0.00794734, dEa = +|- 0.0500521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00194821 1.59768859 12.60392675 +Pt 2.82439043 1.61321237 12.57933873 +Pt 5.65847495 1.61017062 12.58153965 +Pt 1.38967856 4.0985091 12.60587155 +Pt 4.22279283 4.05707979 12.56227677 +Pt 7.093981 4.06237063 12.59588867 +Pt 2.86113058 6.53673055 12.66369357 +Pt 5.65645701 6.51254968 12.59319606 +Pt 8.47406037 6.53338064 12.66531828 +Pt -0.02755118 -0.15522504 15.05637425 +Pt 2.86702813 -0.07441311 14.93207558 +Pt 5.68278878 -0.06358261 14.93648438 +Pt 1.40172725 2.44635442 14.86087735 +Pt 4.23851206 2.37168084 14.91144818 +Pt 7.06421087 2.34642418 14.90879901 +Pt 2.81534088 4.8075554 14.93896782 +Pt 5.61527202 4.74388813 14.84154564 +Pt 8.442099 4.83242197 15.02109618 +O 7.52539991 4.30371382 19.25190705 +O 6.25494109 5.51739015 17.94746296 +O 8.35337929 4.83592299 17.24949756 +C 7.38467422 4.92459138 18.05928758 +H 8.37192343 3.82868951 19.23338847 +O 1.4996679 0.01887333 16.46278385 +H 1.81095399 -1.0103104 17.18715459 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1917, +label = "CN[Pt] + C$[Pt] <=> CN=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.58763e-08,'m^2/(molecule*s)'), n=0.742664, Ea=(163.927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02618, dn = +|- 0.00332999, dEa = +|- 0.0209722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 N u0 p1 c0 {5,S} {9,D} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01249159 1.64963086 12.67844483 +Pt 2.83297478 1.62934053 12.56741675 +Pt 5.69745198 1.64332983 12.60918497 +Pt 1.45979934 4.08885671 12.57581529 +Pt 4.28749252 4.10131956 12.61630482 +Pt 7.10614859 4.09839414 12.62542242 +Pt 2.84533788 6.55752538 12.62919151 +Pt 5.68270627 6.49402777 12.65310716 +Pt 8.53567971 6.56753131 12.59648214 +Pt 0.10130732 -0.00938686 14.95441821 +Pt 2.86986982 0.00398495 14.91542619 +Pt 5.76452312 -0.00225214 15.09366712 +Pt 1.4862706 2.46882895 14.92675118 +Pt 4.20530876 2.4531931 14.87434264 +Pt 7.24307825 2.54477349 15.10420677 +Pt 2.92283568 4.92633416 14.93822621 +Pt 5.75416933 4.9638209 15.18202389 +Pt 8.64733599 4.97498733 14.85149313 +N 6.43618662 3.78048129 16.69599513 +C 7.27885989 4.26227714 17.79066428 +H 8.14389308 4.84312612 17.45425099 +H 6.66247881 4.88882028 18.4451759 +H 7.63561307 3.39914252 18.36394082 +H 5.71484955 2.5989464 16.93216801 +C 5.5461647 1.66864276 16.06742631 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1918, +label = "C=C=C[Pt] + O=C(O)[Pt] <=> C=C=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.83834e-20,'m^2/(molecule*s)'), n=2.23569, Ea=(95.1923,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01026, dn = +|- 0.00131495, dEa = +|- 0.00828153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {6,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03392926 1.65656403 12.62685442 +Pt 2.81230238 1.63936464 12.57340318 +Pt 5.6709874 1.63020554 12.60685898 +Pt 1.43606353 4.11980345 12.63678253 +Pt 4.23916282 4.13080041 12.5696379 +Pt 7.09905127 4.10504117 12.61427379 +Pt 2.80471897 6.53700621 12.70925561 +Pt 5.65582435 6.53534237 12.60783918 +Pt 8.51922914 6.56340375 12.63722518 +Pt 0.00883339 0.02948594 14.93217222 +Pt 2.82129828 0.02122015 14.90584677 +Pt 5.65796417 0.11557647 15.18146427 +Pt 1.39639722 2.48248871 14.90990259 +Pt 4.17272 2.50108686 14.80790919 +Pt 7.12608523 2.48367511 15.05270027 +Pt 2.84970927 4.93541528 15.20319291 +Pt 5.68385494 4.92669472 14.97914263 +Pt 8.54141926 4.97304725 14.94923201 +C 3.7799699 4.2490916 17.01913193 +C 4.92843296 3.52138432 16.43322567 +C 6.07174471 2.75891581 16.80652496 +H 3.06383906 3.59908888 17.52677646 +H 4.02192885 5.14276072 17.59825622 +H 6.65416328 2.99226169 17.70019183 +O 4.37836879 0.88478957 17.75122585 +O 6.59371828 0.33609796 17.91677834 +C 5.68447926 0.82854199 17.26530552 +H 4.3791295 0.37277041 18.58201913 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1919, +label = "CC=[Pt] + O=C[Pt] <=> CC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29289e-18,'m^2/(molecule*s)'), n=2.42717, Ea=(141.88,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01019, dn = +|- 0.00130646, dEa = +|- 0.00822808 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00225542 1.62094922 12.58248735 +Pt 2.85952505 1.6305613 12.64259164 +Pt 5.6550106 1.63889895 12.63765502 +Pt 1.40180887 4.0748263 12.58289759 +Pt 4.24910678 4.07337554 12.617886 +Pt 7.06067238 4.07260361 12.63443192 +Pt 2.82439783 6.54112047 12.58402928 +Pt 5.66897563 6.50087231 12.6401185 +Pt 8.48713198 6.53062418 12.59372826 +Pt -0.01068192 -0.01240157 14.91932419 +Pt 2.81715245 -0.0139558 14.94622463 +Pt 5.63539536 -0.01136552 14.91827195 +Pt 1.39858102 2.43022784 14.91342728 +Pt 4.19982801 2.45518822 15.1217487 +Pt 7.14340591 2.39155707 14.9956372 +Pt 2.75801489 4.92367375 14.87849842 +Pt 5.62155086 4.90913743 15.11411241 +Pt 8.46554687 4.89304286 14.9155048 +C 4.21095237 4.09765001 17.83022945 +C 4.80023199 3.75044598 16.49434242 +H 3.2804506 4.65914494 17.69752491 +H 3.98249195 3.18751301 18.39350206 +H 4.91213297 4.71152923 18.40455718 +H 6.02032611 3.06242756 17.05573524 +O 7.95264348 2.94394797 17.85549687 +C 7.01561655 2.40164601 17.28163792 +H 6.69598744 1.35645355 17.45596736 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1920, +label = "C[Pt] + [Pt] <=> C=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64639e-11,'m^2/(molecule*s)'), n=0.701756, Ea=(186.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08198, dn = +|- 0.0101514, dEa = +|- 0.0639333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0139836 1.63933713 12.6422454 +Pt 2.823086 1.62915813 12.60095169 +Pt 5.68136168 1.64530854 12.64879726 +Pt 1.4100236 4.06894451 12.60998185 +Pt 4.24160802 4.07745567 12.59838921 +Pt 7.07492473 4.05905215 12.63375061 +Pt 2.82461382 6.53037421 12.58875844 +Pt 5.66261752 6.52757474 12.58156999 +Pt 8.49215671 6.53495449 12.57939972 +Pt 0.0039251 -0.04053944 14.89465983 +Pt 2.82721037 -0.0189794 14.92339048 +Pt 5.6440824 -0.03293153 14.91400451 +Pt 1.43640759 2.43943517 14.98950867 +Pt 4.21005247 2.43428073 14.93110553 +Pt 7.07382344 2.42533673 15.14651584 +Pt 2.82594343 4.8933125 14.92521848 +Pt 5.65093661 4.90482705 14.91403666 +Pt 8.48928355 4.91510686 14.90751618 +C 7.1126563 2.42103623 17.06437377 +H 6.99497818 1.49254458 17.62080219 +H 7.03482947 3.34974337 17.62723453 +H 8.86652145 2.39828602 17.36710705 +H 1.07193212 2.3985881 16.94141334 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1921, +label = "O=C=C[Pt] + NC#[Pt] <=> O=C=C=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8095e-07,'m^2/(molecule*s)'), n=0.461164, Ea=(199.318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01242, dn = +|- 0.00159036, dEa = +|- 0.0100161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03003558 1.62765517 12.61294938 +Pt 2.84481025 1.64355441 12.61286355 +Pt 5.64799747 1.64138327 12.64321452 +Pt 1.392496 4.08785882 12.62007983 +Pt 4.23833103 4.05990985 12.65167505 +Pt 7.07541096 4.08765251 12.61221455 +Pt 2.82002718 6.52419046 12.5876726 +Pt 5.63488081 6.51160357 12.60464092 +Pt 8.48505782 6.51935724 12.61322462 +Pt -0.02145943 -0.00234756 14.93059475 +Pt 2.77892685 -0.01388911 14.89448498 +Pt 5.67924768 -0.01095139 14.90422824 +Pt 1.38536155 2.42594197 14.91583154 +Pt 4.1360117 2.3611054 15.11565486 +Pt 7.11406082 2.46306292 14.99959173 +Pt 2.82688408 4.90071086 14.9302762 +Pt 5.64489857 4.93544278 14.98718483 +Pt 8.56792811 4.95445079 15.08315923 +O 8.15435167 4.98838686 18.01477073 +C 6.60843968 3.85278304 16.44297574 +C 7.74566266 4.60415696 16.95095282 +H 5.67066152 3.27286156 17.12269627 +N 4.20166038 1.48733816 17.9349075 +C 4.52791284 2.35255849 17.01072523 +H 3.63917748 0.65883072 17.73413977 +H 4.55935906 1.57360577 18.87954055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1922, +label = "ON[Pt] + C#[Pt] <=> ON=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.28006e-14,'m^2/(molecule*s)'), n=1.71734, Ea=(145.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01093, dn = +|- 0.00140102, dEa = +|- 0.00882361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *1 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,S} {7,S} +6 *3 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01138171 1.63557333 12.65027946 +Pt 2.8308588 1.63764498 12.58361778 +Pt 5.66874628 1.63092129 12.64140845 +Pt 1.41333838 4.08876289 12.59059655 +Pt 4.25002098 4.08816746 12.58778028 +Pt 7.07540651 4.0623797 12.62460733 +Pt 2.8320333 6.54946155 12.61053562 +Pt 5.64626294 6.56386794 12.62225666 +Pt 8.50638749 6.56037774 12.62062883 +Pt 0.00690584 -0.02740447 15.07174638 +Pt 2.82631199 0.00818621 14.9346052 +Pt 5.64094131 -0.04809179 15.05657101 +Pt 1.43313532 2.45560442 14.92100542 +Pt 4.23326226 2.4450762 14.90696351 +Pt 7.09336423 2.53599269 15.04072402 +Pt 2.8364538 4.84720403 14.91043819 +Pt 5.65762442 4.93160236 14.90997066 +Pt 8.49557233 4.92834379 14.91379049 +O 8.09566734 2.63685318 17.73838056 +N 7.00648414 2.25468855 17.02534531 +H 6.9411215 0.9876533 17.0536484 +H 8.78367928 2.97740101 17.10777773 +C 7.06551325 -0.18872035 16.45152815 +H 7.09884411 -0.90997156 17.27772292 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1923, +label = "C=C=C=[Pt] + NN=[Pt] <=> NN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03177e-05,'m^2/(molecule*s)'), n=0.00258142, Ea=(209.701,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01427, dn = +|- 0.00182583, dEa = +|- 0.011499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 *2 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01952445 1.63427065 12.65013043 +Pt 2.82815327 1.64283957 12.58182263 +Pt 5.66682537 1.65179867 12.61850537 +Pt 1.40878722 4.10300832 12.57872986 +Pt 4.24293143 4.09934465 12.5963773 +Pt 7.07183253 4.06078046 12.64100294 +Pt 2.84319622 6.55746126 12.62793259 +Pt 5.6374421 6.56148439 12.63417028 +Pt 8.4795309 6.5399236 12.56768411 +Pt -0.00507359 0.02305449 15.074766 +Pt 2.83589705 0.03066752 14.92972632 +Pt 5.60121123 0.00486746 14.88250859 +Pt 1.4434453 2.50569839 14.88674214 +Pt 4.21314085 2.47953573 14.91917593 +Pt 7.05265678 2.52291808 15.06993634 +Pt 2.80839198 4.91304439 14.91868392 +Pt 5.64821229 4.94021466 14.92409844 +Pt 8.49056115 4.95780584 14.92170159 +C 6.74160597 2.8511151 19.47239795 +C 6.90524509 2.54025059 18.1925642 +C 7.09224937 2.25570971 16.96299376 +H 7.4809697 3.43671169 20.01216359 +H 5.85405693 2.55475523 20.02386877 +N 0.76161074 0.41515931 17.81313393 +N -0.24319495 0.3746052 17.0071064 +H 0.64568607 0.92039974 18.69151703 +H 1.69862458 0.12686559 17.51664115 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1924, +label = "O=CC=[Pt] + ON[Pt] <=> O=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.52877e-13,'m^2/(molecule*s)'), n=1.73542, Ea=(69.8999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0279, dn = +|- 0.0035459, dEa = +|- 0.022332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02531105 1.63776697 12.62754285 +Pt 2.82962196 1.63206254 12.58006283 +Pt 5.66707077 1.63372908 12.60271781 +Pt 1.39992157 4.09385076 12.61962395 +Pt 4.25340369 4.08871149 12.60002648 +Pt 7.08203557 4.08681789 12.63111972 +Pt 2.8301617 6.54125288 12.59367166 +Pt 5.65147617 6.52058927 12.62434952 +Pt 8.49150234 6.51831407 12.63055848 +Pt -0.00437354 0.00055649 14.94216051 +Pt 2.81415577 0.00084985 14.92574883 +Pt 5.67615382 0.00507398 14.92514778 +Pt 1.41094325 2.42280936 14.90817706 +Pt 4.18872392 2.40450869 14.90642732 +Pt 7.05555339 2.42955008 15.0390358 +Pt 2.85563036 4.90888032 14.90235509 +Pt 5.64995544 4.9262953 15.0187056 +Pt 8.57281114 4.93529383 15.01941182 +O 4.15524798 3.6833527 17.95151226 +C 5.08322685 3.02892114 17.47217927 +C 6.03851823 3.52995899 16.45360487 +H 5.35289961 2.03564033 17.88697455 +H 7.07972756 4.09109132 17.00709357 +O 9.24610545 3.90765364 17.76731843 +N 8.33161643 4.74690542 17.07025929 +H 8.34980333 5.66544933 17.52601214 +H 10.13188749 4.3198963 17.72744465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1925, +label = "[Pt]N=C + OC=[Pt] <=> OC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09614e-15,'m^2/(molecule*s)'), n=2.58233, Ea=(77.151,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01497, dn = +|- 0.00191412, dEa = +|- 0.0120551 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00146577 1.63219201 12.66126499 +Pt 2.82139457 1.63780393 12.60596034 +Pt 5.68375562 1.6357785 12.61551193 +Pt 1.43675961 4.0536449 12.63645705 +Pt 4.25397249 4.08417484 12.59403813 +Pt 7.08992533 4.06715775 12.61762276 +Pt 2.87066004 6.54189326 12.63306214 +Pt 5.65446624 6.55047059 12.60562449 +Pt 8.52808191 6.52044873 12.55551016 +Pt 0.10486856 0.00848485 15.13440006 +Pt 2.94304793 -0.05508348 14.86201924 +Pt 5.70886164 -0.02743227 14.91284127 +Pt 1.44277198 2.42505412 15.11040499 +Pt 4.22389027 2.44992101 14.90440958 +Pt 6.98450402 2.51889585 15.00511067 +Pt 2.86519583 4.90834665 14.94796001 +Pt 5.66466809 4.9353251 14.90000807 +Pt 8.55202001 4.9073109 14.913962 +N 7.13926909 2.41771657 17.02090651 +C 6.51877042 2.98681144 17.97004207 +H 5.67031214 3.64968778 17.79406957 +H 6.8429604 2.81502407 18.99783453 +O 1.7587054 0.83155875 17.59626976 +C 0.89197346 1.22293418 16.65606117 +H -0.26679294 1.74122726 17.13291927 +H 2.67213905 0.74699008 17.23114933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1926, +label = "C[Pt] + ON[Pt] <=> ON=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85752e-20,'m^2/(molecule*s)'), n=2.80389, Ea=(116.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0185, dn = +|- 0.00236158, dEa = +|- 0.0148732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02562904 1.63093907 12.64422704 +Pt 2.8235655 1.63669892 12.59104678 +Pt 5.67368147 1.62945658 12.64013129 +Pt 1.39783941 4.07400526 12.57645233 +Pt 4.25348322 4.07469401 12.57530485 +Pt 7.07311494 4.07349726 12.60104993 +Pt 2.82654413 6.5280086 12.60413826 +Pt 5.63273191 6.56937553 12.63696201 +Pt 8.51199752 6.5668845 12.63890337 +Pt -0.00225087 -0.07442648 15.03341097 +Pt 2.82182362 -0.01092667 14.94320179 +Pt 5.64769672 -0.07936268 15.03001074 +Pt 1.40078115 2.41549857 14.92087114 +Pt 4.23255791 2.41396522 14.91396526 +Pt 7.05846397 2.59051248 15.02498514 +Pt 2.82031372 4.78258368 14.87903752 +Pt 5.63731746 4.9174015 14.90223948 +Pt 8.49607068 4.91145548 14.90761619 +C 6.9933323 2.67474181 17.41179243 +H 7.9100798 2.5111046 17.98177966 +H 6.09821752 2.386498 17.96929936 +H 6.91398414 3.74280913 17.20854615 +O 7.06992771 -0.75484291 17.57789408 +N 7.06929287 0.13416575 16.50909057 +H 7.044961 1.49389961 16.812486 +H 7.06706031 -1.66537762 17.18967239 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1927, +label = "C=[Pt] + C=[Pt] <=> C#[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77247e-07,'m^2/(molecule*s)'), n=0.497668, Ea=(124.173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01419, dn = +|- 0.00181477, dEa = +|- 0.0114294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *4 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01574597 1.6613681 12.64530874 +Pt 2.82957922 1.64118156 12.56146401 +Pt 5.68689009 1.65848804 12.60275682 +Pt 1.42174041 4.11441708 12.62428899 +Pt 4.27131772 4.10781625 12.60169575 +Pt 7.108848 4.11436596 12.64735539 +Pt 2.84938907 6.55737802 12.59888228 +Pt 5.66813643 6.52728697 12.6440002 +Pt 8.51424086 6.54156414 12.62573043 +Pt 0.03634853 0.04256988 14.94391561 +Pt 2.85729451 0.05691121 14.91018026 +Pt 5.71482992 0.06109126 14.91867476 +Pt 1.46449837 2.46938588 14.9104133 +Pt 4.22918823 2.45737022 14.8893438 +Pt 7.10725878 2.49475367 15.07683668 +Pt 2.89561528 4.94330138 14.91843592 +Pt 5.69436388 4.94731352 15.06620293 +Pt 8.5979113 4.97644091 15.05988178 +C 6.25670712 3.65094006 16.50390488 +H 5.57948371 3.2608993 17.27141622 +H 7.15998386 4.17515885 17.11936044 +C 8.46370167 4.89059744 17.00167493 +H 8.13813667 5.76651866 17.56265661 +H 9.02401289 4.13507645 17.55217174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1928, +label = "C=CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.09375e-16,'m^2/(molecule*s)'), n=2.64138, Ea=(201.067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01525, dn = +|- 0.00194961, dEa = +|- 0.0122786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03167478 1.62616918 12.61419589 +Pt 2.85464107 1.63326637 12.63597249 +Pt 5.64173347 1.63040603 12.69741465 +Pt 1.41863914 4.06595813 12.56392403 +Pt 4.26329632 4.06718095 12.61547529 +Pt 7.06621965 4.07466834 12.60076811 +Pt 2.80396037 6.55451546 12.61670297 +Pt 5.65515515 6.50497135 12.61153678 +Pt 8.51218349 6.55186 12.62424652 +Pt 0.02645379 -0.03460936 14.92921065 +Pt 2.79227486 -0.05587406 14.92558838 +Pt 5.67506864 -0.10989621 15.10353724 +Pt 1.37033059 2.41192138 14.89654965 +Pt 4.12416648 2.38482393 15.10449444 +Pt 7.12270568 2.48191541 15.01134048 +Pt 2.84520788 4.8758207 14.8477971 +Pt 5.70086866 4.89961814 15.06411464 +Pt 8.5340841 4.87860613 14.86499577 +C 5.19382453 2.70962799 17.01853861 +C 3.81386004 2.84579489 17.24914384 +C 6.2345288 3.55731268 16.59475953 +H 5.60503426 1.42236161 17.29230025 +H 3.272902 2.03000912 17.72050078 +H 3.3576433 3.82852133 17.3453153 +H 6.96465704 3.93187078 17.31381542 +O 5.51781148 -0.85267116 17.87999744 +C 5.71594858 0.09836798 16.98240429 +H 5.54145701 -0.48390652 18.78221577 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1929, +label = "C=CC=[Pt] + O=CC=[Pt] <=> C=CC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.35767e-09,'m^2/(molecule*s)'), n=-0.274203, Ea=(175.053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03548, dn = +|- 0.00449134, dEa = +|- 0.0282863 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 *4 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03131836 1.67560266 12.65368337 +Pt 2.81430692 1.58792495 12.64121603 +Pt 5.6925932 1.67550257 12.63280671 +Pt 1.4442894 4.07006046 12.55643009 +Pt 4.25123703 4.09927123 12.59101595 +Pt 7.07470005 4.10403279 12.61558042 +Pt 2.83771963 6.5591482 12.58953912 +Pt 5.66229743 6.55676715 12.65737298 +Pt 8.49565947 6.57759442 12.59856012 +Pt -0.02674722 0.08805815 14.93835041 +Pt 2.85315501 -0.08118932 15.18064527 +Pt 5.72107755 0.08462121 14.91182684 +Pt 1.43251163 2.46577969 14.94242232 +Pt 4.20140139 2.42836622 14.87513102 +Pt 7.11694943 2.63234331 15.29899488 +Pt 2.83369658 4.94448533 14.90992139 +Pt 5.55735555 4.89863732 14.97155626 +Pt 8.62741546 4.94280053 14.79841259 +C 5.75753542 3.58941556 17.8277969 +C 6.1536585 3.89179577 19.07963392 +C 6.38036472 4.07250064 16.6000912 +H 4.92008529 2.90631685 17.68386674 +H 5.6359274 3.47583597 19.93439547 +H 7.00193277 4.53649316 19.27875651 +H 7.04513666 5.16649161 16.94162562 +O 6.66187652 7.78961534 18.95474538 +C 6.3010883 7.12418279 17.99186772 +C 7.31961963 6.59971309 17.04726385 +H 5.23723049 6.92792629 17.77228795 +H 8.33786825 6.56988179 17.44321769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1930, +label = "CCC[Pt] + CC#[Pt] <=> CCC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.47401e-12,'m^2/(molecule*s)'), n=0.764337, Ea=(263.629,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02884, dn = +|- 0.00366362, dEa = +|- 0.0230734 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00115722 1.62614539 12.63811849 +Pt 2.83163543 1.65062812 12.58438482 +Pt 5.6587172 1.65192601 12.59426658 +Pt 1.41115938 4.1037281 12.56614917 +Pt 4.25979669 4.11361981 12.6344569 +Pt 7.04805293 4.12641351 12.6301522 +Pt 2.85391019 6.57230544 12.64957884 +Pt 5.64226042 6.55055425 12.6737465 +Pt 8.49450084 6.55644192 12.58327981 +Pt -0.04385654 0.05444454 15.10043571 +Pt 2.85089933 0.03567078 14.91075287 +Pt 5.61406355 0.03520901 14.92479649 +Pt 1.42976395 2.5134564 14.90814377 +Pt 4.23211038 2.47001112 14.92762834 +Pt 7.05789917 2.51374612 14.90179671 +Pt 2.79678703 4.89799769 14.90812465 +Pt 5.6900065 4.90838607 15.13995543 +Pt 8.51301423 4.93089898 14.90877907 +C 6.78551016 5.23560837 18.01242686 +C 6.46176979 5.27766181 19.51354311 +C 5.55727633 5.04720833 17.15021893 +H 7.3214363 6.1408485 17.70563978 +H 7.47554841 4.40670429 17.80251902 +H 5.76955812 6.08855731 19.7530066 +H 7.37116251 5.43449252 20.09876603 +H 6.00277412 4.34203268 19.84444531 +H 4.83051167 4.33155365 17.55594641 +H 4.87803719 6.11012159 17.24914526 +C 0.18852168 0.89673969 18.10804546 +C 0.11394204 0.01516338 16.92983745 +H -0.18375388 1.89075299 17.84124641 +H -0.40068854 0.48594477 18.93715742 +H 1.22890147 0.98953413 18.4462198 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1931, +label = "CC[Pt] + [Pt] <=> CC=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.24143e-11,'m^2/(molecule*s)'), n=0.696869, Ea=(164.145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08161, dn = +|- 0.0101069, dEa = +|- 0.0636532 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00367542 1.63824644 12.57439668 +Pt 2.83131676 1.63097939 12.58419987 +Pt 5.66841008 1.63139468 12.58673418 +Pt 1.42334419 4.08662864 12.59900315 +Pt 4.26422149 4.0998453 12.64301296 +Pt 7.05890906 4.10496525 12.64970164 +Pt 2.8368527 6.52700345 12.60672726 +Pt 5.66930124 6.51758954 12.63519748 +Pt 8.49875587 6.53741052 12.60111049 +Pt 0.0062954 0.02586967 14.89659384 +Pt 2.84108712 0.00975197 14.92408336 +Pt 5.66426914 0.00559226 14.92576854 +Pt 1.41702233 2.44291119 14.92658028 +Pt 4.24157344 2.42624805 14.8911958 +Pt 7.09566877 2.43274927 14.90408436 +Pt 2.78731519 4.90551947 14.97606715 +Pt 5.65720074 4.88941493 15.17399724 +Pt 8.51265244 4.89801069 14.93162811 +C 5.81867667 3.85977963 18.04688396 +C 5.52909243 4.97968697 17.10477475 +H 6.91058883 3.73252654 18.09078801 +H 5.40672512 2.90670599 17.70964505 +H 5.46434519 4.08674468 19.05714341 +H 5.53033347 5.985258 17.53109713 +H 3.79394738 4.99588607 17.24967127 +H 3.05581525 4.94923725 16.8851815 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1932, +label = "ON=[Pt] + C$[Pt] <=> C#[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19557e-10,'m^2/(molecule*s)'), n=1.42215, Ea=(114.561,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02629, dn = +|- 0.00334347, dEa = +|- 0.0210571 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,Q} +6 *6 X u0 p0 c0 {5,Q} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,T} +5 *3 H u0 p0 c0 {4,S} +6 *6 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00299819 1.63896115 12.58601488 +Pt 2.85278534 1.63543402 12.59859037 +Pt 5.67836559 1.62538657 12.6378512 +Pt 1.41915719 4.10938089 12.68563412 +Pt 4.23322338 4.07596487 12.59099678 +Pt 7.11884423 4.07759985 12.61289152 +Pt 2.83854693 6.51193284 12.6175686 +Pt 5.67199872 6.53084861 12.59387886 +Pt 8.5052542 6.50828423 12.64145857 +Pt 0.02426434 0.03498186 14.89016699 +Pt 2.86053936 0.03426835 14.92626054 +Pt 5.69026098 -0.04938439 14.94057436 +Pt 1.42771767 2.43209497 14.91250579 +Pt 4.26337372 2.39287494 15.02503921 +Pt 7.13254877 2.37500976 15.02184059 +Pt 2.85156978 4.90226754 15.13481802 +Pt 5.69132252 4.9656588 14.86743734 +Pt 8.57839083 4.9820335 15.29895541 +O 6.53398648 3.95232204 17.4398173 +N 7.02709674 4.00122974 16.22204121 +H 5.39551329 3.94693615 17.21986791 +C 4.32266894 4.02848862 16.11397352 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1933, +label = "CCC#[Pt] + CN=[Pt] <=> CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02502e-08,'m^2/(molecule*s)'), n=0.728102, Ea=(251.097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02497, dn = +|- 0.00317793, dEa = +|- 0.0200145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00935867 1.67165045 12.67445064 +Pt 2.87717895 1.68148466 12.65143298 +Pt 5.68972821 1.66321079 12.6377022 +Pt 1.43184634 4.09997424 12.58056906 +Pt 4.26946593 4.08168875 12.60175129 +Pt 7.10816115 4.08202129 12.60363784 +Pt 2.87076388 6.56106315 12.58891406 +Pt 5.66732311 6.60693023 12.59401801 +Pt 8.52172886 6.56507103 12.60895032 +Pt 0.14843374 -0.02864072 15.05720353 +Pt 2.87054085 0.03289514 14.93781596 +Pt 5.63454148 -0.06933486 14.87372864 +Pt 1.45074464 2.49447353 14.93113159 +Pt 4.24834126 2.48562743 15.14601918 +Pt 7.08663633 2.63672571 15.24852952 +Pt 2.85605223 4.90124363 14.87689745 +Pt 5.72178649 4.99480051 14.81712341 +Pt 8.5281977 4.92833093 14.91779946 +C 5.48145298 3.87520697 17.75854163 +C 4.18699715 3.76343189 18.57922754 +C 5.53073792 2.87017586 16.62362449 +H 6.35697683 3.70380782 18.39872101 +H 5.58605081 4.89532443 17.36906915 +H 4.22144928 4.45160766 19.42704419 +H 4.04898495 2.7496905 18.96397591 +H 3.32237981 4.00899511 17.95864941 +N 7.0532146 0.71987262 16.09968279 +C 6.75281127 0.78887481 17.44633369 +H 7.47553644 1.3136773 18.07379581 +H 6.29859171 -0.09766278 17.8946054 +H 5.7590654 1.72178354 17.3084758 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1934, +label = "CN[Pt] + CC#[Pt] <=> CN=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00170703,'m^2/(molecule*s)'), n=-1.06373, Ea=(284.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0357, dn = +|- 0.0045193, dEa = +|- 0.0284624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02364216 1.61503971 12.66269011 +Pt 2.81544719 1.62585311 12.57680548 +Pt 5.66724553 1.63032464 12.62939652 +Pt 1.40403135 4.08127477 12.58078679 +Pt 4.23523937 4.08006056 12.58426515 +Pt 7.0717425 4.03805575 12.64500173 +Pt 2.84716241 6.54467381 12.64145549 +Pt 5.63381116 6.54645958 12.62047679 +Pt 8.4804459 6.52852192 12.57059148 +Pt -0.01786177 -0.07127293 15.09858922 +Pt 2.83738349 -0.01063271 14.91313124 +Pt 5.60082937 -0.0304425 14.91091724 +Pt 1.40310953 2.46139721 14.90079115 +Pt 4.18514176 2.44078044 14.89726848 +Pt 6.99607833 2.47823684 15.0965458 +Pt 2.78653942 4.86298209 14.9174913 +Pt 5.63559765 4.89006079 14.88825336 +Pt 8.48139342 4.91712551 14.91913669 +N 7.19060269 2.35481105 17.04544912 +C 6.02388045 2.26080347 17.90373347 +H 6.35793074 2.29442788 18.94985821 +H 5.34186381 3.09781595 17.71799571 +H 5.44577348 1.33646498 17.74717486 +H 7.9615912 1.32593896 17.19818286 +C 0.35863114 -0.72241215 18.08223733 +C 0.02296048 0.1576994 16.94941533 +H 0.82501448 -0.1502912 18.89320915 +H -0.5819912 -1.1379806 18.47670513 +H 1.004361 -1.55521519 17.78683276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1935, +label = "CC[Pt] + OO[Pt] <=> CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.6956e-20,'m^2/(molecule*s)'), n=2.7397, Ea=(81.2975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0238, dn = +|- 0.00303084, dEa = +|- 0.0190882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00149066 1.63306832 12.58329769 +Pt 2.82985629 1.61909301 12.60981029 +Pt 5.66122872 1.63743582 12.59112806 +Pt 1.42274413 4.08331514 12.5712486 +Pt 4.27254599 4.1042782 12.64091565 +Pt 7.0688505 4.09129082 12.61850012 +Pt 2.83039265 6.53744987 12.58149433 +Pt 5.67077097 6.51473385 12.65912203 +Pt 8.48614554 6.54559945 12.60485026 +Pt -0.03450071 0.01550249 14.90682724 +Pt 2.83817587 0.0382976 14.96344874 +Pt 5.67126807 0.00643316 14.91074599 +Pt 1.38826206 2.47061 14.92172705 +Pt 4.23307798 2.45943204 14.91046373 +Pt 7.07941551 2.43700036 14.91448019 +Pt 2.7877803 4.90729001 14.91477543 +Pt 5.60365875 4.87069956 15.13594238 +Pt 8.50064558 4.89222655 14.88689865 +C 4.62839437 4.79931863 18.06627427 +C 5.79458764 4.7971823 17.12400866 +H 4.19490519 3.78942718 18.12334172 +H 3.84084626 5.49776468 17.78190946 +H 4.97601036 5.0516376 19.07694422 +H 6.60563164 4.1410238 17.45401943 +H 6.3807126 6.08655895 17.18685173 +O 2.1291526 0.73655334 18.02942161 +O 2.75157683 -0.27278885 17.17489282 +H 1.41519666 1.07540642 17.44656512 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1936, +label = "C=CC=[Pt] + C=C=C[Pt] <=> C=CC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22969e-20,'m^2/(molecule*s)'), n=2.51706, Ea=(136.954,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0311, dn = +|- 0.0039456, dEa = +|- 0.0248493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03327188 1.6095756 12.65442067 +Pt 2.80089493 1.61517031 12.59983575 +Pt 5.66279387 1.62884929 12.64345583 +Pt 1.37856515 4.08185208 12.59101249 +Pt 4.20851554 4.07444853 12.56865161 +Pt 7.05953237 4.03588555 12.62241703 +Pt 2.81854003 6.55202037 12.63999221 +Pt 5.64100082 6.53764018 12.61091762 +Pt 8.42878177 6.54706174 12.63926161 +Pt -0.11584874 -0.11453526 15.05317746 +Pt 2.7730561 -0.05723447 15.12639841 +Pt 5.55499698 -0.05787219 14.95152388 +Pt 1.40862836 2.51769217 14.90706483 +Pt 4.17238642 2.41976134 14.89193305 +Pt 6.95416105 2.41451496 15.09765904 +Pt 2.75220156 4.8734234 14.91025314 +Pt 5.59239723 4.8421299 14.84090632 +Pt 8.43644724 4.89870217 14.94640946 +C 6.49877124 2.96179517 18.07373367 +C 6.99274005 3.04972588 19.33373306 +C 7.25510729 2.56408494 16.93813745 +H 5.44661215 3.18686167 17.88401648 +H 6.36027626 3.34321448 20.1615703 +H 8.03357415 2.8375288 19.54705937 +H 8.6816384 2.19605582 17.1666472 +C 0.48257245 -0.45808089 17.14521059 +C 1.43783461 0.45727537 16.62992972 +C 1.37606628 1.87642694 16.85363571 +H 0.7270409 -1.50825234 17.25340665 +H -0.26301614 -0.08313721 17.84553384 +H 2.07495363 2.35178073 17.54314616 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1937, +label = "CC#[Pt] + C=[Pt] <=> C$[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.45972e-07,'m^2/(molecule*s)'), n=0.441744, Ea=(486.679,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05318, dn = +|- 0.00667604, dEa = +|- 0.0420455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02153217 1.61550868 12.68757385 +Pt 2.82778762 1.63608173 12.5813776 +Pt 5.6873251 1.65000514 12.64946163 +Pt 1.41316011 4.07823642 12.58297283 +Pt 4.24855498 4.08494195 12.58945343 +Pt 7.08766636 4.05704087 12.62491007 +Pt 2.84578086 6.54771857 12.62681585 +Pt 5.65255945 6.55260945 12.60590135 +Pt 8.4992979 6.54217395 12.57464913 +Pt 0.02295429 -0.06669644 15.11773124 +Pt 2.8509307 5.437e-05 14.90596391 +Pt 5.65412181 -0.01632192 14.92003591 +Pt 1.39903454 2.44174726 14.91763963 +Pt 4.19066584 2.44735687 14.91776883 +Pt 7.02195294 2.49236078 15.17297118 +Pt 2.80290149 4.87723616 14.90297042 +Pt 5.65647454 4.91596268 14.88528512 +Pt 8.50297639 4.93035156 14.9089841 +C 7.67732087 1.23162254 17.81829895 +C 6.92023414 2.53794139 17.02149239 +H 6.91063908 0.65249649 17.29074799 +H 7.57914007 1.24182037 18.9011978 +H 8.60187724 1.668328 17.43506815 +C 4.35413026 7.04935636 17.12805565 +H 3.77608455 6.22137646 17.53403355 +H 5.34356933 7.14220466 17.57217739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1938, +label = "[Pt]C=CC=[Pt] + N#[Pt] <=> [Pt]C=CC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56133e-07,'m^2/(molecule*s)'), n=0.60058, Ea=(198.118,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02817, dn = +|- 0.00357968, dEa = +|- 0.0225447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {3,D} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 X u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01032303 1.62496654 12.65389431 +Pt 2.84867781 1.63544247 12.57416072 +Pt 5.70707997 1.61807327 12.66456354 +Pt 1.4309755 4.08560603 12.60072696 +Pt 4.27907366 4.07782646 12.59487428 +Pt 7.07575878 4.09370393 12.64239715 +Pt 2.84294703 6.53400247 12.62202101 +Pt 5.66786164 6.54733151 12.62313624 +Pt 8.54289695 6.56645869 12.62786259 +Pt 0.01047305 0.07247706 15.03878472 +Pt 2.88533069 0.0099032 14.91054493 +Pt 5.70884086 -0.06262001 15.18631548 +Pt 1.44589256 2.4182929 14.89350457 +Pt 4.27842006 2.37936626 14.89125987 +Pt 7.11532134 2.56326566 15.11536325 +Pt 2.79040355 4.76306066 14.91247878 +Pt 5.75742062 4.90236418 15.01817852 +Pt 8.5302436 4.92998947 14.91539347 +C 7.03522309 1.19997278 17.61108164 +C 6.99954645 0.10571731 16.68625282 +C 7.08475788 2.45684103 17.08835258 +H 7.04114359 1.00489893 18.68396473 +H 7.12884889 3.35671638 17.69655868 +H 7.80754817 -1.20110656 16.92168272 +N 4.16280611 5.61871838 16.07570087 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1939, +label = "[Pt]CCC[Pt] + CCO[Pt] <=> [Pt]CCC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.30536e-12,'m^2/(molecule*s)'), n=0.766889, Ea=(72.9841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02912, dn = +|- 0.00369798, dEa = +|- 0.0232898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {19,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {20,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {11,S} +20 X u0 p0 c0 {12,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02322427 1.64263511 12.60752012 +Pt 2.84852362 1.64525403 12.62135561 +Pt 5.65814485 1.63218278 12.69043875 +Pt 1.40406083 4.08147206 12.57796266 +Pt 4.24981544 4.06367603 12.60051328 +Pt 7.06708371 4.05070706 12.62856877 +Pt 2.82036136 6.54488206 12.58564626 +Pt 5.67108214 6.53932954 12.56179404 +Pt 8.50752439 6.5525447 12.62290961 +Pt 0.00713892 0.02060052 14.87124074 +Pt 2.78809599 0.0234443 14.91975304 +Pt 5.6173273 -0.03883722 14.98347128 +Pt 1.39696835 2.46197353 14.90702111 +Pt 4.19997396 2.50471445 15.11732463 +Pt 7.04412628 2.52968193 15.10838863 +Pt 2.81522817 4.90505194 14.85835614 +Pt 5.62980242 4.96541545 14.89759141 +Pt 8.46395616 4.90588962 14.8964704 +C 5.64317982 3.22216731 17.68933676 +C 6.84526031 2.52429878 17.11231548 +C 4.29055186 2.69969007 17.20422211 +H 5.72333481 4.3052825 17.45900818 +H 5.67733097 3.15323212 18.79262153 +H 7.77765601 2.71733514 17.65139185 +H 6.5043622 1.15398009 17.16905057 +H 3.47349799 3.35607982 17.50725449 +H 4.10147451 1.68547709 17.55893178 +O 5.93092679 0.12796831 17.14826265 +C 6.46425505 -0.88545239 18.03106914 +C 5.34385056 -1.74494498 18.5918975 +H 7.20098339 -1.49164784 17.48979622 +H 6.98826662 -0.35452293 18.83509011 +H 4.61704029 -1.13168152 19.13004352 +H 4.82545431 -2.27307976 17.78685583 +H 5.75482177 -2.4878454 19.28293039 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1940, +label = "CC=[Pt] + [Pt]C#N <=> CC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69716e-11,'m^2/(molecule*s)'), n=0.831582, Ea=(124.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03892, dn = +|- 0.00491935, dEa = +|- 0.0309819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02866875 1.65021034 12.63657137 +Pt 2.82030632 1.63748962 12.57262848 +Pt 5.67002742 1.64799518 12.60206772 +Pt 1.40704598 4.09962782 12.6136537 +Pt 4.2549083 4.1024777 12.6031736 +Pt 7.08521986 4.10077535 12.6351991 +Pt 2.83105713 6.54854781 12.59858506 +Pt 5.65313979 6.51929991 12.63753209 +Pt 8.49196401 6.53779897 12.61628548 +Pt 0.00873306 0.02207119 14.94026441 +Pt 2.82489466 0.03445225 14.92219051 +Pt 5.68508564 0.04369979 14.91934177 +Pt 1.42572064 2.45852505 14.92346795 +Pt 4.20094283 2.44762703 14.8952032 +Pt 7.08918098 2.46193052 15.06850169 +Pt 2.86493793 4.93132573 14.92015224 +Pt 5.66333171 4.93279783 15.07705705 +Pt 8.60849403 4.98685942 15.02009318 +C 5.55582894 3.20042421 17.7729502 +C 6.15358226 3.5613372 16.44548855 +H 5.14804692 4.09521559 18.25354169 +H 4.75328175 2.46334059 17.67370436 +H 6.32732046 2.77415149 18.42335502 +H 7.37944085 4.29582733 16.91441153 +N 8.98507451 5.17122468 18.11082365 +C 8.48154855 4.90366743 17.06747514 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1941, +label = "NN=[Pt] + [Pt]N=O <=> N#[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90219e-06,'m^2/(molecule*s)'), n=0.479969, Ea=(194.202,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06139, dn = +|- 0.00767561, dEa = +|- 0.0483408 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *4 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {3,D} +2 *3 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00017272 1.65377422 12.6186469 +Pt 2.85554924 1.65033537 12.61557181 +Pt 5.67794307 1.63930109 12.62493732 +Pt 1.42690711 4.0973606 12.58443688 +Pt 4.26623836 4.10556126 12.5945232 +Pt 7.08448121 4.10507419 12.600734 +Pt 2.82699462 6.56606398 12.62453993 +Pt 5.67828301 6.53018252 12.62074103 +Pt 8.52505152 6.56497031 12.62875689 +Pt 0.04071863 0.02709433 14.92651563 +Pt 2.84986621 0.02659451 14.93496625 +Pt 5.69849511 0.01803767 15.11310336 +Pt 1.44286408 2.47872012 14.92031201 +Pt 4.19077395 2.45478633 14.95033036 +Pt 7.19360088 2.45951618 14.97428168 +Pt 2.82931891 4.93885461 14.89623059 +Pt 5.68602695 5.01962113 15.04524339 +Pt 8.54799062 4.94350884 14.9059894 +N 5.59916626 2.04535454 17.64638371 +N 5.6857736 3.23257993 15.98946756 +H 6.28980386 2.33027358 18.35087166 +H 4.6585539 2.21246711 18.01180836 +O 6.69872522 -0.32298594 17.83247081 +N 5.75755619 0.1247242 17.27416738 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1942, +label = "CCC[Pt] + NO[Pt] <=> CCC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52202e-08,'m^2/(molecule*s)'), n=-0.101996, Ea=(141.394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05537, dn = +|- 0.0069429, dEa = +|- 0.0437262 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00512462 1.6359128 12.57664014 +Pt 2.82582239 1.6328346 12.57985798 +Pt 5.66054127 1.63242878 12.58602399 +Pt 1.42598369 4.08741021 12.61387246 +Pt 4.2534198 4.09801718 12.6501837 +Pt 7.04463124 4.0911961 12.64725918 +Pt 2.8257206 6.52315438 12.60587959 +Pt 5.65377106 6.51435036 12.62016184 +Pt 8.48739357 6.52855546 12.5874799 +Pt -0.00062008 0.00244682 14.89474824 +Pt 2.8325387 0.00114928 14.89458492 +Pt 5.6455774 -0.00755505 14.90521692 +Pt 1.40179253 2.41217153 14.9252891 +Pt 4.23966165 2.41260044 14.90511306 +Pt 7.08874104 2.39919286 14.93170052 +Pt 2.78232691 4.8736 14.97100201 +Pt 5.71746983 4.86422353 15.13505313 +Pt 8.49063947 4.88068149 14.9149916 +C 6.36188801 5.88911084 17.98214257 +C 6.12987501 5.66922597 19.48725413 +C 5.70712826 4.83405533 17.12541083 +H 6.0408902 6.89317249 17.68709388 +H 7.44615807 5.85064031 17.78414139 +H 5.07226886 5.7562112 19.74889239 +H 6.67759354 6.4147316 20.06721347 +H 6.47123052 4.67816854 19.79627589 +H 5.8324966 3.82337912 17.53169111 +H 4.27586978 4.98168252 17.22905447 +O 3.12104492 4.92607759 17.27654136 +N 2.48591483 5.96255411 17.99195076 +H 2.88099844 6.85726817 17.69193637 +H 2.66177851 5.80205065 18.98255857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1943, +label = "NN[Pt] + NC=[Pt] <=> NC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.98811e-18,'m^2/(molecule*s)'), n=2.46568, Ea=(70.7707,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00799, dn = +|- 0.00102525, dEa = +|- 0.00645699 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01761077 1.61524531 12.6623869 +Pt 2.82389829 1.6316887 12.582735 +Pt 5.67371185 1.64489545 12.63518427 +Pt 1.40254005 4.08416836 12.58230042 +Pt 4.23960377 4.08732396 12.59249992 +Pt 7.07224955 4.06914904 12.61700505 +Pt 2.83707877 6.54851523 12.62820674 +Pt 5.63488883 6.55560198 12.63104751 +Pt 8.48278109 6.54244156 12.57778488 +Pt -0.01986921 -0.05090653 15.14440966 +Pt 2.82530082 0.00100111 14.93030892 +Pt 5.61638547 -0.01110363 14.91439384 +Pt 1.42227798 2.45702911 14.90474737 +Pt 4.21277464 2.44992316 14.91689044 +Pt 7.06303102 2.49730454 15.03764009 +Pt 2.80091761 4.87523537 14.90678813 +Pt 5.6467681 4.90846279 14.91349244 +Pt 8.49116892 4.93007977 14.91662598 +N 6.12527459 2.75891499 17.97426032 +N 7.24030774 2.45414359 17.14234296 +H 5.8615595 3.73077991 17.81051854 +H 5.34581752 2.18559275 17.65089572 +H 7.97568416 3.11929197 17.38768723 +N 8.19588395 -1.05295203 17.85929027 +C 8.16809375 -0.01118065 17.0591977 +H 7.97195261 -0.95290012 18.84284186 +H 8.34311739 -1.99905009 17.50728234 +H 7.67633767 1.32514374 17.33701 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1944, +label = "ON=[Pt] + O=C=[Pt] <=> N#[Pt] + O=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.97888e-09,'m^2/(molecule*s)'), n=1.17641, Ea=(92.5089,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03482, dn = +|- 0.00440948, dEa = +|- 0.0277708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,D} +6 *1 C u0 p0 c0 {5,D} {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {3,S} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01753447 1.63412593 12.62062687 +Pt 2.84357522 1.63390885 12.60405868 +Pt 5.6571497 1.60865513 12.67887596 +Pt 1.41554081 4.07652486 12.56957585 +Pt 4.2600498 4.06172404 12.60646232 +Pt 7.06796289 4.06686841 12.59912887 +Pt 2.81146187 6.54949026 12.61704372 +Pt 5.66257514 6.51402861 12.60428084 +Pt 8.51561734 6.54460317 12.62719798 +Pt 0.04273101 -0.00815267 14.91361544 +Pt 2.81354181 -0.00160179 14.91110743 +Pt 5.67641284 -0.07134343 15.10926313 +Pt 1.4305386 2.44085517 14.91256112 +Pt 4.15742263 2.39709953 15.02369346 +Pt 7.21392609 2.37590368 15.02127135 +Pt 2.82492423 4.87743279 14.86357414 +Pt 5.67493159 5.03660171 14.99729938 +Pt 8.5005381 4.85833587 14.8736123 +O 4.77122827 2.65841567 17.37946395 +N 5.71941126 3.2942219 15.86301644 +H 4.35262414 3.49625827 17.65000448 +O 5.75651024 -0.42804187 18.10919859 +C 5.71783711 -0.27852435 16.96857327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1945, +label = "CCC[Pt] + OCO[Pt] <=> CCC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69774e-15,'m^2/(molecule*s)'), n=0.709579, Ea=(62.1236,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02682, dn = +|- 0.00341013, dEa = +|- 0.0214769 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00918872 1.63218235 12.61547235 +Pt 2.8390916 1.65169869 12.58007358 +Pt 5.67132806 1.65571646 12.58862493 +Pt 1.41997423 4.10057672 12.57115301 +Pt 4.26871112 4.11135089 12.62283047 +Pt 7.0612806 4.124765 12.63646484 +Pt 2.850175 6.56058494 12.61036282 +Pt 5.66195518 6.53250072 12.65653339 +Pt 8.50304277 6.5541211 12.57764798 +Pt 0.01023729 0.0857096 14.97300276 +Pt 2.88256235 0.05148654 14.8937178 +Pt 5.67066214 0.04279796 14.90332052 +Pt 1.46192684 2.51389932 14.91486339 +Pt 4.26560664 2.48066401 14.91742425 +Pt 7.1025368 2.5055529 14.90644713 +Pt 2.84929606 4.92624218 14.89532923 +Pt 5.74777863 4.91369634 15.15803359 +Pt 8.55783234 4.94371616 14.91123456 +C 6.88100182 4.98681658 18.03066982 +C 6.55029869 5.16110068 19.52624945 +C 5.64597971 4.91674882 17.16817211 +H 7.54319792 5.79233228 17.70039381 +H 7.4452407 4.04740195 17.89676342 +H 6.00812979 6.09089301 19.70458661 +H 7.47389615 5.18762248 20.10957141 +H 5.94027559 4.33283669 19.89714792 +H 4.91266833 4.19151232 17.54347721 +H 4.99039515 6.17185876 17.21145303 +O -0.20794763 0.59088346 19.32399946 +O 0.26501266 -0.09715745 17.13665585 +C -0.76427458 0.21458329 18.08622676 +H -1.38670485 -0.66339603 18.28210014 +H -1.36307759 1.01542589 17.63821829 +H 0.26377735 1.4286278 19.20338875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1946, +label = "O[Pt] + [Pt] <=> O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.57797e-12,'m^2/(molecule*s)'), n=0.833041, Ea=(26.4253,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0129, dn = +|- 0.00165188, dEa = +|- 0.0104035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {5,S} +5 *4 X u0 p0 c0 {4,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 +5 *4 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00037484 1.66528697 12.61653588 +Pt 2.83402333 1.65686256 12.58392373 +Pt 5.66906484 1.65229981 12.61801886 +Pt 1.42447387 4.11495064 12.60204786 +Pt 4.25363032 4.11468362 12.59141482 +Pt 7.09375511 4.0784355 12.65599076 +Pt 2.82944353 6.56895172 12.60795707 +Pt 5.67812525 6.55770329 12.57850532 +Pt 8.51002753 6.5639685 12.60903766 +Pt 0.04707148 0.0383259 14.89548044 +Pt 2.86098041 0.06231016 14.92296901 +Pt 5.69178266 0.06324264 15.033007 +Pt 1.45375705 2.51398624 14.91844625 +Pt 4.24267614 2.52126924 14.89454236 +Pt 7.11267116 2.5548918 15.02234109 +Pt 2.85463594 4.96844686 14.93236588 +Pt 5.67690658 4.98549649 14.91882462 +Pt 8.532511 4.99832477 14.94205323 +O 6.81908109 2.11457357 17.05275577 +H 7.67486707 1.80093489 17.39431358 +H 6.09642962 0.77235284 16.4448277 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1947, +label = "[Pt]CCC#[Pt] + O=C[Pt] <=> [Pt]=CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77353e-13,'m^2/(molecule*s)'), n=1.69308, Ea=(195.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01347, dn = +|- 0.00172395, dEa = +|- 0.0108574 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03627952 1.68514998 12.6642209 +Pt 2.81630449 1.62409321 12.63927172 +Pt 5.68972691 1.68394921 12.66458475 +Pt 1.40715961 4.09636315 12.60291608 +Pt 4.23515803 4.09514668 12.59078241 +Pt 7.07201059 4.11348247 12.60217063 +Pt 2.82300254 6.5634277 12.59423544 +Pt 5.65362174 6.59098176 12.61324859 +Pt 8.48519347 6.59197835 12.61586706 +Pt -0.05561938 0.08125682 14.93876536 +Pt 2.81976581 0.01726678 15.25034687 +Pt 5.68061716 0.07201618 14.94448917 +Pt 1.43635719 2.46443738 14.97400536 +Pt 4.20069262 2.46252611 14.92874801 +Pt 7.04334117 2.56201916 15.2080294 +Pt 2.8181091 4.95241152 14.9122195 +Pt 5.56209969 4.97389899 14.89814456 +Pt 8.56421931 4.96391234 14.91547782 +C 6.99218365 4.76876012 17.41547098 +C 6.97508593 3.25750959 17.07381477 +C 7.06427397 5.52760124 16.10511477 +H 6.07875006 5.02298138 17.97017295 +H 7.8392248 5.01582622 18.07298313 +H 6.36676622 2.66115948 17.76391709 +H 8.21540496 2.80816329 17.66813365 +O 9.95820729 3.55485361 18.62027706 +C 9.4266013 2.76364281 17.91245698 +H 9.88063796 2.04050076 17.15715888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1948, +label = "O=C(O)[Pt] + OC#[Pt] <=> C$[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97722e-11,'m^2/(molecule*s)'), n=0.301932, Ea=(170.041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02911, dn = +|- 0.00369671, dEa = +|- 0.0232818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03153252 1.65663053 12.62190078 +Pt 2.78081527 1.65840328 12.62781666 +Pt 5.61766954 1.6574722 12.58440495 +Pt 1.36871299 4.10321204 12.61357676 +Pt 4.20168607 4.11364546 12.59486841 +Pt 7.03003128 4.11991406 12.58505504 +Pt 2.80472835 6.58023357 12.62933488 +Pt 5.60871949 6.57909527 12.64111002 +Pt 8.4245447 6.57374807 12.62006567 +Pt -0.19650299 0.01397042 15.13366249 +Pt 2.8031646 0.0098593 15.06369955 +Pt 5.55524711 0.04073623 14.91764423 +Pt 1.33984216 2.56622907 15.05038081 +Pt 4.19599172 2.5128802 14.92286761 +Pt 6.97129825 2.52082862 14.88447271 +Pt 2.7451121 4.94619646 14.91827615 +Pt 5.57794623 4.93004135 14.92404288 +Pt 8.40658188 4.94395672 14.92897127 +O 7.3833877 1.01934345 17.93232247 +O 8.68897005 2.54313814 19.06993729 +C 8.36140037 1.67812218 18.3600379 +H 7.59615641 0.47146295 17.01516447 +O 1.33348377 0.88129531 17.57194698 +C 1.33028375 0.85670651 16.07355998 +H 2.09797435 1.42222956 17.86081592 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1949, +label = "NO[Pt] + [Pt]C=N <=> N=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.51515e-08,'m^2/(molecule*s)'), n=0.722411, Ea=(99.179,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03291, dn = +|- 0.00417225, dEa = +|- 0.0262767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00150791 1.64794086 12.5850783 +Pt 2.80656835 1.657932 12.65498536 +Pt 5.64870755 1.64364446 12.61003882 +Pt 1.43720063 4.0852118 12.67569034 +Pt 4.23013586 4.09991084 12.62351479 +Pt 7.08274201 4.0955571 12.57174736 +Pt 2.81137036 6.54009514 12.58825585 +Pt 5.67087076 6.55053384 12.58266193 +Pt 8.50924426 6.56936604 12.61329348 +Pt 0.01815563 -0.02920944 14.86981595 +Pt 2.85838613 -0.00014429 14.93748601 +Pt 5.70251088 0.02314766 15.08258732 +Pt 1.37500475 2.42878857 15.0402423 +Pt 4.25466028 2.44569808 14.9576247 +Pt 7.04510359 2.53168479 14.88847915 +Pt 2.81114808 4.83732876 15.03580031 +Pt 5.67015227 4.9192121 14.90736613 +Pt 8.46314209 4.95854312 14.91046938 +O 7.89344514 2.10147648 17.32382358 +N 9.29080402 2.27249034 17.10708724 +H 9.54224364 3.14217665 17.57836584 +H 9.79303644 1.49497038 17.5420789 +N 7.17719803 -1.53306323 16.94853962 +C 7.13462504 -0.28314391 16.54247138 +H 7.58357392 0.92368137 17.08764616 +H 7.94524901 -1.79954619 17.56641652 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1950, +label = "O=CC[Pt] + O=C(O)O[Pt] <=> O=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00769e-19,'m^2/(molecule*s)'), n=2.73681, Ea=(123.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01791, dn = +|- 0.00228765, dEa = +|- 0.0144076 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00634946 1.62842962 12.57087902 +Pt 2.84002749 1.6141944 12.58537171 +Pt 5.66701906 1.60456802 12.6143688 +Pt 1.42987335 4.0696481 12.5923184 +Pt 4.26791677 4.08268748 12.64085168 +Pt 7.06311173 4.07181961 12.62724246 +Pt 2.83239801 6.52409695 12.58935324 +Pt 5.67851148 6.49779613 12.60660033 +Pt 8.50875326 6.52052358 12.61057369 +Pt 0.04652956 -0.01708913 14.85213243 +Pt 2.84312491 -0.03294853 14.91656078 +Pt 5.6685444 -0.05577797 14.96447985 +Pt 1.43325758 2.39127481 14.92256365 +Pt 4.25133327 2.39358395 14.91598613 +Pt 7.11534137 2.38970568 14.92145199 +Pt 2.82287748 4.84041445 14.90468146 +Pt 5.72595688 4.83076995 15.13052943 +Pt 8.50088243 4.82942442 14.91263252 +O 5.91323487 6.05759743 19.15708052 +C 5.63197281 4.87303979 17.13983246 +C 6.22713439 5.91337454 17.96611202 +H 5.57766935 3.8948291 17.62853198 +H 4.18572919 5.21045726 17.29580661 +H 6.91158194 6.64741403 17.47966597 +O 3.21933786 7.01318281 18.88367616 +O 3.05245917 5.37099876 17.30373636 +O 1.64825202 7.14695419 17.32281911 +C 2.60757118 6.52536145 17.80758355 +H 3.99395884 6.47511095 19.16414518 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1951, +label = "O=C(O)[Pt] + O=C=C[Pt] <=> O=C=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.81203e-10,'m^2/(molecule*s)'), n=0.144139, Ea=(134.443,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0243, dn = +|- 0.00309369, dEa = +|- 0.019484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0181998 1.66355216 12.63836879 +Pt 2.80467903 1.65575678 12.60232835 +Pt 5.6630365 1.65700584 12.60935172 +Pt 1.40187461 4.08975593 12.62100581 +Pt 4.22887838 4.102554 12.58859946 +Pt 7.0562176 4.0673311 12.65366886 +Pt 2.8283944 6.55625636 12.6056747 +Pt 5.62029133 6.56422088 12.6205443 +Pt 8.46777309 6.54315735 12.56041819 +Pt -0.016014 0.05738066 15.01373429 +Pt 2.83377741 0.02023889 14.90229486 +Pt 5.60266595 0.00458819 14.8785478 +Pt 1.45928855 2.52639025 15.04970864 +Pt 4.21449632 2.4903196 14.89400706 +Pt 7.02765082 2.50722354 15.12942656 +Pt 2.81323499 4.95278031 14.93028959 +Pt 5.62728915 4.96113396 14.911638 +Pt 8.48458381 4.96450942 14.91931026 +O 5.76753411 1.93821747 17.72038402 +O 7.27880286 3.64958461 17.85161596 +C 6.87078246 2.64484079 17.30857527 +H 5.35140326 2.44739651 18.44096665 +O 10.10729847 2.04209108 17.90910166 +C 8.08476174 1.35902003 16.71316433 +C 9.42900609 1.94754199 16.92229411 +H 7.75517939 0.61201904 17.43773208 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1952, +label = "C=C=C[Pt] + O=C[Pt] <=> C=C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03225e-18,'m^2/(molecule*s)'), n=1.9575, Ea=(108.398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02338, dn = +|- 0.00297748, dEa = +|- 0.0187521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 *2 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02340422 1.65420423 12.62822949 +Pt 2.88179239 1.63428862 12.6186468 +Pt 5.66413021 1.66269998 12.67785226 +Pt 1.42193367 4.07719299 12.5589644 +Pt 4.27542224 4.0790836 12.61867109 +Pt 7.07149526 4.07167228 12.66069626 +Pt 2.83804449 6.55571035 12.55496465 +Pt 5.68670989 6.49434892 12.63185442 +Pt 8.50585005 6.53672517 12.56778082 +Pt 0.04854123 -0.01597347 14.87730172 +Pt 2.87606794 -0.00558315 14.92614423 +Pt 5.6924315 -0.02280334 14.89320977 +Pt 1.49617668 2.43925463 14.8789835 +Pt 4.24328712 2.41401975 15.10796038 +Pt 7.28343695 2.41127941 15.12590862 +Pt 2.81478296 4.94106589 14.82582263 +Pt 5.64358446 4.99461916 15.13054887 +Pt 8.55702858 4.93720072 14.87826733 +C 4.01092628 3.09007036 17.20810608 +C 5.16204282 3.65010053 16.62711621 +C 6.55636467 3.56130682 16.72129083 +H 4.14307155 2.30860006 17.95265065 +H 3.08210595 3.64301494 17.26761386 +H 7.14046625 4.16263473 17.40895312 +O 8.22268445 1.85983688 17.93855712 +C 7.24146899 1.84422203 17.23541151 +H 6.35802282 1.20753208 17.40060992 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1953, +label = "CO[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47632e-16,'m^2/(molecule*s)'), n=1.22586, Ea=(74.8892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02145, dn = +|- 0.00273433, dEa = +|- 0.0172208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00090376 1.64529313 12.58780001 +Pt 2.83806285 1.61580285 12.62312015 +Pt 5.66097218 1.64270013 12.57668499 +Pt 1.40158171 4.11143758 12.6097302 +Pt 4.24693307 4.09750224 12.57207616 +Pt 7.08675492 4.10360439 12.62112694 +Pt 2.82709482 6.54932458 12.57766791 +Pt 5.67918378 6.55891367 12.63093451 +Pt 8.46701786 6.5378112 12.69029165 +Pt -0.02566301 0.01856936 14.90148024 +Pt 2.80470289 0.05750509 15.14000301 +Pt 5.68214808 0.03611426 14.90251115 +Pt 1.42064805 2.48199598 14.88773086 +Pt 4.26496959 2.4956542 14.90723681 +Pt 7.0670141 2.45543627 14.90297993 +Pt 2.8586497 4.92775558 14.90899718 +Pt 5.64062429 4.916584 14.90801447 +Pt 8.52055154 4.9002786 15.02529357 +O 8.43193558 4.71769316 17.11429629 +C 8.72675516 5.79486294 17.84751355 +H 9.66568066 6.32229699 17.61122981 +H 8.59735624 5.599697 18.92211269 +H 7.92836228 6.66917358 17.59175353 +O 1.56784201 0.03361066 17.76097573 +C 2.70744267 0.32957554 17.09137607 +H 3.26917035 1.16592735 17.52053898 +H 1.51039545 0.54444966 18.58659164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1954, +label = "C=CC#[Pt] + CN=[Pt] <=> C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.61115e-11,'m^2/(molecule*s)'), n=1.82578, Ea=(237.132,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03459, dn = +|- 0.00438058, dEa = +|- 0.0275888 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01077155 1.65813798 12.64967087 +Pt 2.86291006 1.6684503 12.63555464 +Pt 5.67535497 1.64727844 12.62493723 +Pt 1.42504868 4.09305277 12.57078937 +Pt 4.26731563 4.08766456 12.61568195 +Pt 7.0831419 4.08362033 12.620416 +Pt 2.85564497 6.55481308 12.59873228 +Pt 5.65477765 6.56236894 12.62886688 +Pt 8.51099811 6.56127372 12.61423317 +Pt 0.10589515 -0.0245284 15.06591113 +Pt 2.83902141 0.0207783 14.94032478 +Pt 5.60136705 -0.08619154 14.91756263 +Pt 1.45083701 2.48150999 14.92012457 +Pt 4.22367421 2.44940142 15.08607317 +Pt 7.11506588 2.57071481 15.10616741 +Pt 2.8255235 4.88849943 14.88717303 +Pt 5.6741852 4.98661184 14.95110393 +Pt 8.51877969 4.91450952 14.89362568 +C 5.52678837 4.16761718 17.35615882 +C 6.59068055 4.82121704 17.89583328 +C 5.58130608 2.98480928 16.48132253 +H 4.52632013 4.42227503 17.70457937 +H 7.60995014 4.56025792 17.63675935 +H 6.43495814 5.63292247 18.59612574 +N 7.01161697 0.72287193 16.12360235 +C 6.76197959 0.90043782 17.46332317 +H 7.52335386 1.43410373 18.03304393 +H 6.2648077 0.08083653 17.98460972 +H 5.81031697 1.92860993 17.27081728 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1955, +label = "[Pt]#CCC#[Pt] + NC#[Pt] <=> [Pt]=CCC#[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.07318e-08,'m^2/(molecule*s)'), n=0.605451, Ea=(145.072,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01643, dn = +|- 0.00209911, dEa = +|- 0.0132202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +12 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04319139 1.65973574 12.60254858 +Pt 2.8767239 1.62597432 12.61333016 +Pt 5.66705562 1.62771912 12.76231871 +Pt 1.36608606 4.07629275 12.54719624 +Pt 4.30120091 4.05537009 12.5895013 +Pt 7.08669356 4.08638171 12.76242411 +Pt 2.81545527 6.58688752 12.54717224 +Pt 5.69282628 6.50365207 12.6133175 +Pt 8.51097774 6.52876137 12.65602618 +Pt 0.05231213 -0.0007951 14.83744195 +Pt 2.82302444 0.0049942 14.95301656 +Pt 5.63557101 -0.02448944 15.19190116 +Pt 1.44271733 2.40743893 14.83742014 +Pt 4.16771334 2.50545809 15.1709075 +Pt 7.15327632 2.4089767 15.15236732 +Pt 2.79388932 4.92585276 14.66650136 +Pt 5.57682108 4.94614036 15.17058831 +Pt 8.50182857 4.93998965 15.19201771 +C 5.56410361 3.32716483 17.70944501 +C 4.59247639 3.88755359 16.63776681 +C 6.5514602 2.75604084 16.80530832 +H 5.09882503 2.56111791 18.34371427 +H 5.99572308 4.11356995 18.34249239 +N 2.30668412 5.20693734 17.39582697 +C 1.74325689 5.532082 16.26502899 +H 1.90280396 5.43840416 18.29850574 +H 3.42185989 4.56309573 17.21796618 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1956, +label = "C=C(O)[Pt] + N[Pt] <=> C=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5327e-09,'m^2/(molecule*s)'), n=0.163387, Ea=(248.198,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0211, dn = +|- 0.00268968, dEa = +|- 0.0169395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {11,S} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01889252 1.62746902 12.66876938 +Pt 2.83570586 1.6283784 12.58711356 +Pt 5.68454898 1.63515173 12.6325769 +Pt 1.41793359 4.07866807 12.57799022 +Pt 4.25392238 4.07785655 12.58730946 +Pt 7.08948067 4.04551714 12.6290376 +Pt 2.84354138 6.53915793 12.61359393 +Pt 5.64396483 6.54902539 12.62300341 +Pt 8.49230651 6.52734175 12.57076271 +Pt 0.07264757 -0.05310685 14.99152246 +Pt 2.89627734 -0.0123064 14.9263972 +Pt 5.64785328 -0.03940143 14.90424873 +Pt 1.46196517 2.45398019 14.90968647 +Pt 4.24339318 2.43572689 14.91539747 +Pt 7.0844735 2.43893668 15.15998461 +Pt 2.84048516 4.861925 14.90630683 +Pt 5.69636328 4.87619512 14.89567769 +Pt 8.52928351 4.90431715 14.91368119 +O 7.52758242 0.8986872 18.02259373 +C 6.47204761 3.18518532 18.11659524 +C 6.89830887 2.53905102 17.04721741 +H 5.93153138 4.1102202 17.93834939 +H 6.64085189 2.86174803 19.13425955 +H 6.69622509 0.39663717 17.87445687 +N 8.59540673 -0.11466172 17.02822632 +H 8.34007538 -1.02399527 17.42190917 +H 9.46294717 0.20179937 17.4653756 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1957, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58095e-16,'m^2/(molecule*s)'), n=1.0535, Ea=(187.926,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00226, dn = +|- 0.000290361, dEa = +|- 0.00182868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03245019 1.63400156 12.67069895 +Pt 2.8341163 1.61152019 12.59081992 +Pt 5.69404533 1.62969049 12.65919205 +Pt 1.41740671 4.05425495 12.58580208 +Pt 4.24857106 4.05381103 12.5842077 +Pt 7.08035736 4.03012044 12.63322116 +Pt 2.83339594 6.51103391 12.58019387 +Pt 5.6657033 6.5216152 12.570468 +Pt 8.49357517 6.51577526 12.56942003 +Pt 0.02015089 -0.07540273 14.88474915 +Pt 2.8407493 -0.05752397 14.91013685 +Pt 5.64735984 -0.07314358 14.87875539 +Pt 1.44942925 2.39738633 14.9194045 +Pt 4.25177431 2.39079505 14.92860475 +Pt 7.10564057 2.33697181 15.41787435 +Pt 2.83686094 4.83964453 14.91132657 +Pt 5.65436508 4.867287 14.86347019 +Pt 8.50902784 4.85361554 14.87705959 +O 7.70635412 5.45961542 18.51992044 +C 7.91873363 4.04696947 18.37284307 +C 6.7901727 3.37037941 17.59915581 +H 8.03595603 3.56712706 19.35286619 +H 8.86306834 3.95058016 17.83875183 +H 5.96647083 2.98393182 18.19836123 +H 6.34753138 4.11751818 16.92256358 +H 6.87461551 5.60806373 18.99111929 +O 8.70406103 1.46985118 17.70310211 +C 6.50238762 0.58032062 17.9914446 +C 7.52444437 1.54058116 17.39849721 +H 5.48791677 0.75149181 17.63562851 +H 6.81213629 -0.43827845 17.74517178 +H 6.53037985 0.68743318 19.0816107 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1958, +label = "C=C=[Pt] + ON=[Pt] <=> N#[Pt] + OCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59285e-09,'m^2/(molecule*s)'), n=1.29678, Ea=(148.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03998, dn = +|- 0.00505041, dEa = +|- 0.0318073 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,T} +9 *6 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02874599 1.64651064 12.6135168 +Pt 2.82402812 1.63861743 12.61432587 +Pt 5.65138948 1.63444998 12.60719754 +Pt 1.4033504 4.09390537 12.57561646 +Pt 4.24335529 4.08783294 12.63367752 +Pt 7.05974771 4.09021592 12.61551901 +Pt 2.80394315 6.55778043 12.62843423 +Pt 5.66850723 6.53220637 12.6798344 +Pt 8.47725647 6.55466003 12.61250236 +Pt -0.02977499 0.02569172 14.93940862 +Pt 2.69884295 -0.03150012 15.06342619 +Pt 5.73003349 -0.05462062 15.02723391 +Pt 1.35692544 2.4843992 14.90053581 +Pt 4.17599992 2.52324729 14.97644234 +Pt 7.09459026 2.4562179 15.03591519 +Pt 2.78628489 4.92238593 14.90751318 +Pt 5.62228789 4.99357211 15.08133572 +Pt 8.49467101 4.90378473 14.89118784 +C 5.47894762 3.18806135 17.56821129 +C 5.69006032 3.29665326 16.19431158 +H 4.60562016 3.65532435 18.00867622 +H 6.28320485 2.90313482 18.23848718 +O 4.61138374 1.14378662 17.77530592 +N 4.2412847 0.77873619 15.97851779 +H 3.69359525 1.31181299 18.05998627 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1959, +label = "[Pt]=CCC=[Pt] + OCO[Pt] <=> [Pt]=CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00308e-13,'m^2/(molecule*s)'), n=1.46147, Ea=(65.4101,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01068, dn = +|- 0.00136921, dEa = +|- 0.00862324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *4 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02177544 1.60397836 12.67770394 +Pt 2.84220853 1.61798258 12.59204675 +Pt 5.70547917 1.60404058 12.65564502 +Pt 1.42179572 4.06757058 12.57408525 +Pt 4.27757453 4.05527126 12.56424714 +Pt 7.07851447 4.04707435 12.60428231 +Pt 2.85946009 6.55182462 12.62068528 +Pt 5.63212081 6.53727732 12.65557627 +Pt 8.50522111 6.54361146 12.5934538 +Pt -0.08212358 -0.03899939 15.40335948 +Pt 2.81579805 -0.06581072 14.92006263 +Pt 5.60303417 -0.13353371 15.03585395 +Pt 1.55907943 2.43455954 14.90619904 +Pt 4.32243927 2.40263739 14.90599602 +Pt 7.11068197 2.45988109 15.07071395 +Pt 2.90151882 4.83819803 14.80599698 +Pt 5.68201798 4.87914216 14.93979323 +Pt 8.47535231 4.86935199 14.87297481 +C 6.83822414 0.78956451 17.58464032 +C 7.77011948 1.54556049 16.68984494 +C 6.70499622 -0.42465485 16.68170129 +H 7.32060264 0.52154273 18.53638111 +H 5.89030069 1.29269372 17.80222159 +H 8.9759906 2.20258075 17.15400428 +H 6.68984053 -1.40323438 17.16728601 +O 3.71457291 2.4656065 17.88749729 +O 1.48635151 2.73409776 17.23831242 +C 2.38023443 2.03586161 18.09623064 +H 2.38231698 0.96022378 17.88760794 +H 2.06991571 2.2294925 19.13224736 +H 3.75215807 3.42397692 18.02905246 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1960, +label = "[Pt]CCC=[Pt] + NC=[Pt] <=> [Pt]CCC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.70356e-14,'m^2/(molecule*s)'), n=1.70029, Ea=(133.755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01699, dn = +|- 0.00217104, dEa = +|- 0.0136731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01741834 1.62453828 12.63905926 +Pt 2.83753057 1.61202888 12.63021605 +Pt 5.67668336 1.62842431 12.64624463 +Pt 1.40209674 4.07403158 12.56107319 +Pt 4.26103052 4.07287178 12.5658934 +Pt 7.07870465 4.08441551 12.58836448 +Pt 2.82742905 6.53555717 12.59569615 +Pt 5.65217964 6.57909655 12.68546607 +Pt 8.4871943 6.57626805 12.66619431 +Pt -0.01759824 -0.0267488 15.05017867 +Pt 2.85153278 0.00819867 15.20732235 +Pt 5.69537688 -0.03810029 15.03940626 +Pt 1.42966728 2.45376626 14.8870517 +Pt 4.25557444 2.44430632 14.92200014 +Pt 7.08122958 2.53752279 15.04172099 +Pt 2.83748129 4.8172243 14.83975182 +Pt 5.66779735 4.89220136 14.89000434 +Pt 8.50591871 4.91174908 14.89285514 +C 6.79483036 1.12130756 17.64645508 +C 7.21211907 2.49145469 17.12737574 +C 6.98302709 -0.03359209 16.67677485 +H 7.34641112 0.89856875 18.57377946 +H 5.73067002 1.12855515 17.91298662 +H 8.25900375 2.70169351 17.35472729 +H 6.58887319 3.29517646 17.52259799 +H 6.92580591 -1.00254105 17.1769567 +N 1.73703451 0.01312109 17.9149123 +C 2.79124235 -0.00824491 17.20424538 +H 1.93207014 -0.02138979 18.92005435 +H 0.04826589 -0.06266984 16.68361322 +H 3.79535271 -0.05619371 17.64214438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1961, +label = "CC#[Pt] + C=C=[Pt] <=> C$[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.50113e-06,'m^2/(molecule*s)'), n=-0.165961, Ea=(175.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07697, dn = +|- 0.0095533, dEa = +|- 0.0601665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0221325 1.69941757 12.59087461 +Pt 2.85463895 1.69896734 12.59559295 +Pt 5.66250527 1.67483099 12.6225352 +Pt 1.4167577 4.13803672 12.59385454 +Pt 4.25642204 4.13520831 12.64817691 +Pt 7.07917735 4.14194993 12.65953401 +Pt 2.83775999 6.57829504 12.5926531 +Pt 5.66729217 6.54269955 12.65088977 +Pt 8.49708093 6.5783881 12.59797712 +Pt 0.0015115 0.1647812 14.89159407 +Pt 2.84335522 0.1670976 14.89640995 +Pt 5.67859459 0.08667492 14.99691775 +Pt 1.41870344 2.5147794 14.89670282 +Pt 4.2073876 2.50597277 15.00654407 +Pt 7.13027231 2.51790998 15.00575507 +Pt 2.83816767 4.9559708 14.9700546 +Pt 5.67019581 5.2033027 15.17022549 +Pt 8.49253258 4.96530614 14.98515986 +C 5.65734452 4.11032134 17.23710138 +C 5.66357148 3.27223566 16.0840905 +H 5.67913188 5.67213765 16.72448913 +H 4.73141766 4.23359666 17.78899098 +H 6.57285153 4.21781119 17.80709512 +C 5.66325305 -1.62133905 17.56819916 +C 5.70317568 -1.50535515 16.21321388 +H 5.56191777 -0.73375293 18.185378 +H 5.7368246 -2.58472095 18.04859113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1962, +label = "C=C=C[Pt] + NC[Pt] <=> NC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40088e-20,'m^2/(molecule*s)'), n=2.49389, Ea=(78.0549,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03802, dn = +|- 0.00480707, dEa = +|- 0.0302748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02540679 1.63166558 12.60027074 +Pt 2.85378261 1.64591033 12.62149166 +Pt 5.6402177 1.65677801 12.63890408 +Pt 1.38177117 4.09482761 12.60783752 +Pt 4.24334884 4.08469224 12.61081786 +Pt 7.0705242 4.0948941 12.63798781 +Pt 2.81598087 6.55659324 12.57260594 +Pt 5.65107058 6.49914497 12.64227476 +Pt 8.47870501 6.51869545 12.62675342 +Pt -0.02300715 0.00037216 14.93969016 +Pt 2.77980559 0.01266482 14.92818336 +Pt 5.63247359 0.01687259 14.90353287 +Pt 1.38601702 2.4374509 14.89026717 +Pt 4.11341151 2.44445972 15.09928375 +Pt 7.15653686 2.41563346 14.96532772 +Pt 2.77666137 4.96065865 14.8491575 +Pt 5.59704858 4.95337283 15.05334076 +Pt 8.50440563 4.95895313 15.08853783 +C 4.13658824 3.20513518 17.15444991 +C 5.39575293 3.58795603 16.60025329 +C 6.59203062 2.85766394 16.81847544 +H 4.11978382 2.39731021 17.88578223 +H 3.34555029 3.93943843 17.26386736 +H 6.74398293 2.17780742 17.65941446 +N 8.12697483 5.86612822 17.93979098 +C 8.45119052 4.77736615 17.16273279 +H 9.31326745 4.24341658 17.56867275 +H 7.5711669 3.93330221 17.14663804 +H 8.78363543 6.19625235 18.63083731 +H 7.49593059 6.56100517 17.56239588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1963, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33565e-09,'m^2/(molecule*s)'), n=1.3832, Ea=(114.624,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04234, dn = +|- 0.00534235, dEa = +|- 0.033646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00385914 1.64508001 12.59233106 +Pt 2.83825004 1.64885057 12.59630259 +Pt 5.66427234 1.64297882 12.62526155 +Pt 1.41576284 4.10229513 12.59234044 +Pt 4.25270452 4.11253721 12.60604585 +Pt 7.07544986 4.10651119 12.60898915 +Pt 2.79793329 6.57759563 12.66222249 +Pt 5.65865329 6.51927501 12.61408278 +Pt 8.51220724 6.56297618 12.64000884 +Pt 0.05246032 0.02389321 14.92233178 +Pt 2.81225978 0.02475234 14.9043635 +Pt 5.68841477 0.00127549 15.10877034 +Pt 1.42699237 2.48611501 14.91688455 +Pt 4.21413059 2.48754923 14.95232489 +Pt 7.14804806 2.48014783 14.94486806 +Pt 2.8215436 4.92510002 14.91719278 +Pt 5.68880374 4.97384945 15.12401165 +Pt 8.52348151 4.92790746 14.94087673 +N 5.66498981 2.8533965 17.43343941 +C 5.63704588 3.27765987 16.20026114 +H 6.01840324 3.44139553 18.18210128 +H 5.6343068 1.57246199 17.43690931 +O 4.77033013 -0.40466942 17.82361363 +N 5.57240319 0.33766517 17.01477134 +H 4.55332614 -1.23367755 17.33281836 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1964, +label = "OC[Pt] + [Pt] <=> CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57989e-10,'m^2/(molecule*s)'), n=0.837636, Ea=(90.5762,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01203, dn = +|- 0.00154109, dEa = +|- 0.00970576 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00790142 1.63935334 12.59590418 +Pt 2.83930216 1.64377065 12.58169008 +Pt 5.67600953 1.63979793 12.59665845 +Pt 1.41709645 4.08959754 12.58162378 +Pt 4.26162085 4.09785216 12.61361293 +Pt 7.05680761 4.10848844 12.66651181 +Pt 2.84576699 6.54526797 12.60037658 +Pt 5.67093217 6.54088001 12.61504054 +Pt 8.50791916 6.54079748 12.59559348 +Pt 0.02268573 0.02649424 14.94789066 +Pt 2.88918296 0.03250632 14.90101582 +Pt 5.69311531 0.00582647 14.93015017 +Pt 1.44707763 2.45736945 14.92563029 +Pt 4.27273165 2.44370263 14.91101006 +Pt 7.12260063 2.43150702 14.93400658 +Pt 2.82435578 4.89862595 14.90562381 +Pt 5.71983321 4.90236967 15.05177356 +Pt 8.55189939 4.90694273 14.93895132 +O 6.68833773 5.68328697 17.94294964 +C 5.64176766 4.96420752 17.43032356 +H 4.7206019 5.25074516 17.93658485 +H 5.75997845 3.88387154 17.39850542 +H 7.52182623 5.35965193 17.55657959 +H 5.0207305 5.76424877 16.28787157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1965, +label = "CC(C)=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.07301e-10,'m^2/(molecule*s)'), n=1.75203, Ea=(223.567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02778, dn = +|- 0.00352998, dEa = +|- 0.0222317 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *4 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0183074 1.63456575 12.66944922 +Pt 2.81596582 1.60568957 12.55400128 +Pt 5.70212947 1.6195188 12.6138493 +Pt 1.45148959 4.06828129 12.58137636 +Pt 4.29269805 4.10279182 12.59773305 +Pt 7.09958733 4.04847514 12.6718557 +Pt 2.84152296 6.54443797 12.63203052 +Pt 5.71532241 6.47834066 12.61811503 +Pt 8.54756253 6.54617387 12.62132703 +Pt 0.14358865 -0.08248703 14.89070792 +Pt 2.89961063 -0.01781857 14.93101818 +Pt 5.74280421 -0.01542854 15.12915737 +Pt 1.45566233 2.42359133 14.93453216 +Pt 4.21446315 2.43053934 14.76902615 +Pt 7.13075101 2.44225307 15.29599239 +Pt 2.8923351 4.87848142 14.91845864 +Pt 5.74889321 4.86177196 15.20067584 +Pt 8.60267681 4.90711036 14.86742619 +C 7.40285582 4.33010075 17.78814903 +C 5.26888551 3.08543021 17.60937002 +C 6.31592011 3.78957248 16.87213315 +H 6.9550252 5.03714679 18.49772407 +H 8.20783585 4.84955384 17.26314757 +H 7.84928844 3.50944656 18.36291322 +H 5.23572353 3.26307923 18.68727197 +H 4.27856143 2.97726181 17.16159793 +H 5.6209659 1.80678242 17.39407385 +O 7.2764139 0.50815529 17.65021131 +C 6.44097576 0.96116825 16.71103172 +H 8.081885 0.12069306 17.21772856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1966, +label = "ON=[Pt] + C=[Pt] <=> C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9766e-10,'m^2/(molecule*s)'), n=1.44748, Ea=(110.432,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02065, dn = +|- 0.00263341, dEa = +|- 0.0165851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *6 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00518822 1.66346862 12.60264514 +Pt 2.83441124 1.66319772 12.60211767 +Pt 5.66202286 1.64553503 12.6373991 +Pt 1.41480538 4.11771408 12.58554437 +Pt 4.2572118 4.11880129 12.6101164 +Pt 7.06616064 4.11888191 12.61029112 +Pt 2.81089287 6.57831036 12.63087787 +Pt 5.66127132 6.5345352 12.61915765 +Pt 8.51247378 6.57798729 12.63100073 +Pt 0.02142992 0.05323782 14.91468692 +Pt 2.80543759 0.05317851 14.91343683 +Pt 5.66012503 0.0537283 15.15596615 +Pt 1.41382114 2.51738811 14.91178676 +Pt 4.13572277 2.48577461 14.93057018 +Pt 7.18575304 2.48593885 14.93215971 +Pt 2.81307506 4.97592948 14.90755337 +Pt 5.66054462 5.07404578 15.12721685 +Pt 8.50900841 4.9751824 14.90798182 +O 5.65944522 2.90696614 17.35421029 +N 5.66011282 3.23033508 16.05356842 +H 5.65884784 1.81369103 17.35187615 +C 5.65023428 0.18284661 17.10611976 +H 4.72033173 -0.04826535 17.62849363 +H 6.56528715 -0.07315212 17.642365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1967, +label = "C=C(O)[Pt] + C$[Pt] <=> C=C=[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.14145e-13,'m^2/(molecule*s)'), n=1.03229, Ea=(117.697,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00186, dn = +|- 0.000239119, dEa = +|- 0.00150596 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02113433 1.62161216 12.60630654 +Pt 2.8660732 1.60791008 12.61623229 +Pt 5.71272291 1.63848489 12.65205533 +Pt 1.42063727 4.08695924 12.59131729 +Pt 4.26234737 4.07765745 12.59441512 +Pt 7.09758702 4.04094806 12.65426193 +Pt 2.83835724 6.53504168 12.59592141 +Pt 5.69763581 6.52405508 12.62467377 +Pt 8.47331534 6.54801063 12.63150193 +Pt -0.0523709 -0.11331463 14.93219739 +Pt 2.87246834 -0.02248148 15.28670728 +Pt 5.63905827 -0.02834854 14.92787096 +Pt 1.50695036 2.54405252 14.90399518 +Pt 4.32593961 2.44820835 14.92713457 +Pt 7.16761228 2.41389543 15.17087433 +Pt 2.86087379 4.8888747 14.91330956 +Pt 5.70392664 4.84618419 14.92812837 +Pt 8.50923539 4.93729245 14.93313043 +O 9.01206642 1.37842586 17.38714094 +C 6.99435598 2.39077757 18.22816711 +C 7.60991653 2.13002046 17.08156934 +H 6.05105828 2.9209802 18.19601056 +H 7.39024503 2.09357429 19.19211913 +H 9.60447288 2.06554338 17.75523957 +C 1.2338847 0.9203898 15.95690534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1968, +label = "O=CC=[Pt] + NC#[Pt] <=> O=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77268e-08,'m^2/(molecule*s)'), n=0.561194, Ea=(102.495,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0245, dn = +|- 0.00311839, dEa = +|- 0.0196395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01178105 1.64749868 12.62099482 +Pt 2.86460655 1.62817986 12.59391011 +Pt 5.7064906 1.65366825 12.62846639 +Pt 1.41819942 4.10898005 12.61198056 +Pt 4.26004629 4.09214183 12.57515495 +Pt 7.10373857 4.08033654 12.6335183 +Pt 2.85106425 6.55554531 12.60386197 +Pt 5.68638663 6.54920402 12.60648344 +Pt 8.49136651 6.53562988 12.67404107 +Pt 0.00011157 -0.01379511 14.97173816 +Pt 2.89138022 0.0284839 15.09132552 +Pt 5.69801569 0.03091934 14.92811407 +Pt 1.49713576 2.50937798 14.90471025 +Pt 4.31393552 2.48776085 14.91752996 +Pt 7.09815836 2.47076509 15.1109846 +Pt 2.88788619 4.92441608 14.91020873 +Pt 5.68416743 4.89475948 14.88871114 +Pt 8.52962523 4.94548942 15.02933013 +O 8.42495169 4.78125805 17.18839307 +C 7.76952197 3.82570511 17.72426508 +C 7.34218275 2.61287273 17.14830804 +H 7.63685222 3.93936789 18.81206171 +H 6.57983884 2.08332137 17.72252666 +N 1.09340437 1.10128166 17.42907915 +C 1.39606352 0.80123323 16.19996903 +H 1.83226384 1.24965277 18.112833 +H 0.02039107 1.83414248 17.44636948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1969, +label = "CC#[Pt] + C#[Pt] <=> C$[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.90693e-05,'m^2/(molecule*s)'), n=-0.106538, Ea=(531.918,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.15426, dn = +|- 0.0184825, dEa = +|- 0.116403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,T} +products: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01524 1.62933432 12.62385216 +Pt 2.83160749 1.60385818 12.61073458 +Pt 5.67832679 1.62941401 12.62388865 +Pt 1.41199747 4.08283467 12.59174758 +Pt 4.25108766 4.08292108 12.59188105 +Pt 7.078289 4.06842831 12.59107248 +Pt 2.83159815 6.527237 12.58335529 +Pt 5.68692132 6.54079507 12.66595612 +Pt 8.46998637 6.54082499 12.66582177 +Pt -0.03862074 -0.03653641 14.9295162 +Pt 2.83142155 -0.00575266 15.15055703 +Pt 5.70187523 -0.03665711 14.92932774 +Pt 1.43714601 2.43484792 14.90369328 +Pt 4.22607593 2.43492963 14.9038424 +Pt 7.0784721 2.34946212 15.10859694 +Pt 2.83159528 4.87340452 14.9290405 +Pt 5.60955498 4.8599953 14.96932434 +Pt 8.54726206 4.85976978 14.96872828 +C 7.07996802 5.3347928 17.97435949 +C 7.07845684 4.07947549 16.00086222 +H 7.08141797 5.00342805 19.01042153 +H 6.1358356 5.56015382 17.52488581 +H 8.02299922 5.56013407 17.52246474 +C 2.83225286 0.24461659 16.95019464 +H 2.83018089 1.05832582 17.68552517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1970, +label = "CCC=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62136e-17,'m^2/(molecule*s)'), n=1.60644, Ea=(114.948,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01872, dn = +|- 0.00238894, dEa = +|- 0.0150455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *6 X u0 p0 c0 {10,S} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03501262 1.66309086 12.65279884 +Pt 2.80571971 1.5911203 12.62850812 +Pt 5.67994833 1.65850035 12.61845507 +Pt 1.43682583 4.07958216 12.56245321 +Pt 4.25414783 4.10288634 12.59311461 +Pt 7.07309029 4.09391159 12.61399404 +Pt 2.83066053 6.55137625 12.58591679 +Pt 5.66491953 6.53784824 12.66263167 +Pt 8.48460804 6.57375471 12.60233096 +Pt -0.01751028 0.03828276 14.92399175 +Pt 2.83486989 0.00323647 15.16701824 +Pt 5.69739248 0.0482383 14.91823157 +Pt 1.41715657 2.48730582 14.92945624 +Pt 4.19992717 2.44906414 14.85741493 +Pt 7.08879221 2.5417515 15.1687424 +Pt 2.84757963 4.93781421 14.91778285 +Pt 5.65586977 4.90947304 15.01659174 +Pt 8.58775789 4.95186812 14.81436328 +C 7.21257472 4.49902007 17.59679658 +C 6.95544394 4.33343119 19.08143371 +C 6.31336986 3.80466682 16.66183272 +H 8.27406539 4.47185088 17.3292394 +H 7.0749989 5.78364141 17.35762686 +H 7.22054897 3.31599698 19.39027658 +H 5.90293065 4.49690122 19.32670402 +H 7.56221177 5.02964158 19.66488244 +H 5.4491248 3.36510623 17.16781842 +C 1.88305048 0.35599361 17.98524347 +C 2.12016688 1.21642399 18.99453497 +C 2.94387841 -0.2069844 17.1589245 +H 0.85930857 0.09663225 17.72603848 +H 1.30685613 1.66282687 19.55557581 +H 3.12903863 1.52110885 19.25359456 +H 3.95614566 -0.06928439 17.55035591 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1971, +label = "C=C=C[Pt] + O=C[Pt] <=> C=C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.7518e-19,'m^2/(molecule*s)'), n=2.07611, Ea=(95.2527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01935, dn = +|- 0.0024691, dEa = +|- 0.0155503 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00831448 1.61792281 12.63188088 +Pt 2.86045878 1.62147168 12.60978409 +Pt 5.6843181 1.61771595 12.61847957 +Pt 1.43806636 4.0583325 12.59007717 +Pt 4.27237975 4.04385052 12.65135096 +Pt 7.0869716 4.06170418 12.60267911 +Pt 2.8286268 6.51008958 12.62525894 +Pt 5.65446584 6.48319341 12.60294211 +Pt 8.50992684 6.51843081 12.58726411 +Pt 0.03300471 -0.05976025 14.93739897 +Pt 2.81480645 -0.07657025 14.87607871 +Pt 5.71156064 -0.10043509 14.94500535 +Pt 1.44474124 2.39064786 14.92722253 +Pt 4.24667242 2.32121179 15.06791715 +Pt 7.13064609 2.41184561 15.03281885 +Pt 2.86771382 4.81810082 14.93966711 +Pt 5.68752895 4.87767735 15.05213942 +Pt 8.54898678 4.85098034 14.88582426 +C 5.85175885 4.98036 18.08397585 +C 6.02784271 4.25815095 16.95287705 +C 6.47141742 2.90502223 16.8534255 +H 6.02324554 4.51724961 19.05359019 +H 5.56146203 6.02250464 18.07012988 +H 6.94446956 2.39437041 17.69651228 +O 5.0732969 0.58495164 17.17812328 +C 4.71614902 1.76655329 16.97456709 +H 4.18562826 2.32484 17.76408058 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1972, +label = "CO[Pt] + O=C[Pt] <=> O=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23826e-18,'m^2/(molecule*s)'), n=2.41973, Ea=(-21.0823,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0126, dn = +|- 0.00161349, dEa = +|- 0.0101617 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00450506 1.63340299 12.57600655 +Pt 2.84922298 1.65003025 12.61804516 +Pt 5.64442116 1.64516479 12.62241703 +Pt 1.41602961 4.08294862 12.57753868 +Pt 4.25606604 4.07290703 12.64319891 +Pt 7.06263636 4.0914715 12.62051559 +Pt 2.83099499 6.5419589 12.58286458 +Pt 5.65925912 6.51305678 12.62526864 +Pt 8.49461287 6.54199 12.58815103 +Pt -0.01499923 0.02454969 14.91256713 +Pt 2.83331213 0.01150549 14.90008356 +Pt 5.66950377 -0.01100173 14.91611567 +Pt 1.40077734 2.45422644 14.92078645 +Pt 4.22864183 2.41604466 15.12260327 +Pt 7.09329576 2.43622617 14.90127701 +Pt 2.81017489 4.90950912 14.89324858 +Pt 5.67417361 4.93819407 15.01747125 +Pt 8.51323296 4.90312105 14.89635939 +O 5.46793567 4.81916635 17.10131067 +C 6.55494126 5.15798954 17.97311247 +H 7.43200718 4.52361294 17.79772286 +H 6.83111473 6.20693365 17.83324859 +H 6.20174817 5.01774245 19.00032006 +O 3.96370725 1.66944535 17.93841803 +C 4.33503045 2.46617305 17.14457929 +H 4.89574826 3.55991607 17.30554243 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1973, +label = "[Pt]C=N + OC#[Pt] <=> N=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64503e-09,'m^2/(molecule*s)'), n=1.6848, Ea=(223.753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03552, dn = +|- 0.00449738, dEa = +|- 0.0283244 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,D} {8,S} +7 *3 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00310732 1.62439052 12.65601615 +Pt 2.80803467 1.64666659 12.62069737 +Pt 5.65241768 1.63966608 12.58247386 +Pt 1.40489096 4.06300314 12.61298079 +Pt 4.24023028 4.09027407 12.59033536 +Pt 7.07078059 4.09261314 12.57895685 +Pt 2.84707861 6.56233353 12.63023254 +Pt 5.63174271 6.5561589 12.63811793 +Pt 8.48937766 6.54138109 12.57381105 +Pt -0.04189516 -0.05786281 15.13785342 +Pt 2.84054991 0.00448408 14.90414228 +Pt 5.62066675 0.00720994 14.91337494 +Pt 1.431442 2.52771546 15.07146773 +Pt 4.25438259 2.45507183 14.91447062 +Pt 7.05583582 2.46980387 14.89624393 +Pt 2.80731873 4.90746347 14.89696628 +Pt 5.66633704 4.88255152 14.9145244 +Pt 8.46465693 4.93626272 14.90999929 +N 10.18931002 3.26013965 18.01026765 +C 9.85028736 2.5144043 17.09029352 +H 9.27445618 1.39358052 17.30608139 +H 10.64383994 4.15768436 17.83270092 +O -0.48178165 -0.63632562 17.93444744 +C 0.06253702 0.12314824 17.01545572 +H -0.29302309 -0.29502087 18.82924414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1974, +label = "CC=C[Pt] + O=C(O)[Pt] <=> CC=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44589e-11,'m^2/(molecule*s)'), n=1.04924, Ea=(121.218,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.017, dn = +|- 0.00217121, dEa = +|- 0.0136742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02015776 1.64950693 12.66421485 +Pt 2.8705941 1.6294567 12.60205036 +Pt 5.69477852 1.65028758 12.64360432 +Pt 1.43788879 4.07869545 12.57414775 +Pt 4.27714669 4.07617915 12.60235042 +Pt 7.09943156 4.06797017 12.63537812 +Pt 2.85825732 6.54343225 12.57436608 +Pt 5.69012729 6.50567156 12.621424 +Pt 8.51875102 6.53987488 12.57527105 +Pt 0.08077293 -0.04463846 14.91885105 +Pt 2.89778487 -0.0207585 14.92682008 +Pt 5.72264795 -0.01366662 14.88799558 +Pt 1.51025496 2.42920081 14.89097556 +Pt 4.23426151 2.43916419 15.0130091 +Pt 7.22449035 2.43182375 15.19653214 +Pt 2.87739749 4.91912299 14.87764517 +Pt 5.72586716 4.87564302 15.00578195 +Pt 8.58869156 4.92891112 14.88636675 +C 3.79392242 3.48937787 17.93716408 +C 4.77453126 2.74528396 17.04769536 +C 6.03555785 3.41884087 16.72041324 +H 2.82492046 2.99025358 17.95792691 +H 4.19063419 3.49982284 18.96210241 +H 3.63986899 4.52248391 17.61651716 +H 4.89661403 1.70990222 17.36097568 +H 6.33399085 4.30736867 17.28473798 +O 7.14860449 1.25737844 17.87596063 +O 8.47637626 3.10331007 17.79657809 +C 7.57215655 2.44125888 17.31713715 +H 7.72829916 1.09437907 18.64293822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1975, +label = "CC#[Pt] + ON=[Pt] <=> N#[Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44665e-09,'m^2/(molecule*s)'), n=1.31425, Ea=(104.866,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04094, dn = +|- 0.00516924, dEa = +|- 0.0325557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,T} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 *4 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0012591 1.61895159 12.59011177 +Pt 2.85160095 1.59580758 12.58154822 +Pt 5.69027295 1.62365467 12.63283557 +Pt 1.40917429 4.08936744 12.57741766 +Pt 4.27053335 4.08712629 12.63663643 +Pt 7.06882667 4.07988598 12.62860444 +Pt 2.83389444 6.53514798 12.60468694 +Pt 5.66292971 6.49818612 12.65711748 +Pt 8.48976888 6.50527449 12.66173293 +Pt -0.07189409 0.01921825 14.96541565 +Pt 2.91873368 0.03441592 15.05126089 +Pt 5.66031315 -0.03082329 14.94772514 +Pt 1.47767062 2.44645129 14.8632158 +Pt 4.26085103 2.43573696 14.9029117 +Pt 7.0721303 2.40789692 15.01316314 +Pt 2.80449758 4.87372534 14.90192569 +Pt 5.62691048 4.91115302 15.1862431 +Pt 8.5149836 4.8790833 15.07293827 +C 8.59387743 3.15877103 17.70200546 +C 8.04995953 3.46506951 16.34946983 +H 8.79898836 4.07862856 18.25472952 +H 7.90264149 2.53399934 18.2708065 +H 9.53622996 2.60813899 17.58208208 +O 6.19566022 4.314447 17.18148167 +N 5.64014214 6.74545005 16.05332172 +H 5.66665413 3.51602931 17.34376947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1976, +label = "OO[Pt] + [Pt] <=> O=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.58197e-12,'m^2/(molecule*s)'), n=1.28763, Ea=(40.6925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04937, dn = +|- 0.00620902, dEa = +|- 0.0391043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {4,S} {6,S} +4 *3 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {3,S} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *4 O u0 p2 c0 {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01761147 1.63481905 12.6298453 +Pt 2.82738005 1.61089552 12.62285161 +Pt 5.65781367 1.63661051 12.59698833 +Pt 1.40302564 4.07713535 12.59978603 +Pt 4.23916834 4.06976374 12.58769538 +Pt 7.07705232 4.08073547 12.60279244 +Pt 2.82934896 6.53212434 12.58183681 +Pt 5.66094476 6.5123667 12.64333573 +Pt 8.48373743 6.53241334 12.61027242 +Pt -0.00454611 -0.00931121 14.9315714 +Pt 2.83572247 0.00594308 15.02689327 +Pt 5.6938732 -0.00650171 14.89803875 +Pt 1.42810477 2.43776812 14.93916008 +Pt 4.15866015 2.38933376 14.94884386 +Pt 7.17991555 2.39497662 14.95433671 +Pt 2.81413282 4.90541964 14.90244627 +Pt 5.6204597 4.96676882 14.92657084 +Pt 8.53889654 4.9023905 14.96525729 +O 6.50569048 4.03157895 17.79109948 +O 5.72372422 3.28155896 16.14491134 +H 5.74492094 3.78525024 18.34623641 +H 7.71536129 6.07398605 16.018487 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1977, +label = "O[Pt] + vacantX <=> O[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2903e-14,'m^2/(molecule*s)'), n=2.10432, Ea=(17.2837,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01368, dn = +|- 0.00175058, dEa = +|- 0.0110251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 +products: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 *3 X u0 p0 c0 {1,S} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00595937 1.6424234 12.63703636 +Pt 2.83869766 1.6404622 12.63001489 +Pt 5.66491901 1.64078308 12.58994071 +Pt 1.41855831 4.08270251 12.58637759 +Pt 4.25392363 4.08725599 12.58998721 +Pt 7.07762519 4.08763186 12.58964978 +Pt 2.84010331 6.54331658 12.58625167 +Pt 5.66438462 6.53497744 12.63107611 +Pt 8.49067441 6.54440345 12.58629154 +Pt 0.00420264 0.00090356 14.96213623 +Pt 2.84245326 0.00202384 14.96455628 +Pt 5.67001829 -0.01861603 14.89791155 +Pt 1.42514945 2.46153852 14.96299093 +Pt 4.14322694 2.39060505 14.89567144 +Pt 7.19543744 2.39251462 14.89980355 +Pt 2.82149633 4.91855391 14.89956479 +Pt 5.67092531 5.0364131 14.89730694 +Pt 8.52153477 4.9205957 14.89856703 +O 5.69692864 3.26282886 16.29625379 +H 5.75342512 3.24112946 17.2645378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1978, +label = "NN[Pt] + [Pt]C=N <=> NN=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50902e-14,'m^2/(molecule*s)'), n=1.78372, Ea=(122.082,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01458, dn = +|- 0.00186452, dEa = +|- 0.0117427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0207816 1.64297474 12.63515425 +Pt 2.85547427 1.64192373 12.584884 +Pt 5.71119407 1.64956908 12.62332419 +Pt 1.43964787 4.06008016 12.65769848 +Pt 4.26685701 4.10328558 12.586812 +Pt 7.10481333 4.07246497 12.63226425 +Pt 2.8577372 6.54749786 12.61556466 +Pt 5.67332914 6.55271571 12.60202123 +Pt 8.48477854 6.5602409 12.61184621 +Pt -0.01261192 -0.04210528 14.98579393 +Pt 2.92572795 0.03908755 14.96966404 +Pt 5.69304553 0.00384544 14.92529911 +Pt 1.53508403 2.56169788 14.98049568 +Pt 4.33360533 2.51156694 14.88676124 +Pt 7.13793741 2.48506984 15.03672431 +Pt 2.8834782 4.94530457 14.95540288 +Pt 5.710446 4.93730698 14.90915499 +Pt 8.54902112 4.96507384 14.94353695 +N 7.67879328 3.33324257 17.7447432 +N 7.27861943 2.26837637 17.04921962 +H 7.98335672 4.17343725 17.2340196 +H 8.10153722 3.15472838 18.65043016 +H 8.06519644 1.33030635 17.14457794 +N 1.7885284 1.23237473 16.60836683 +C 0.65403871 0.49931402 16.82655752 +H 0.67500924 -0.20567171 17.66745282 +H 2.42939467 1.41705365 17.37805105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1979, +label = "OCO[Pt] + O=C=[Pt] <=> O=C(O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.47878e-12,'m^2/(molecule*s)'), n=1.34907, Ea=(57.9324,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06934, dn = +|- 0.00863768, dEa = +|- 0.0543999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0115778 1.60407333 12.64540324 +Pt 2.82232553 1.6219831 12.59231525 +Pt 5.66446934 1.61537613 12.62409371 +Pt 1.40238181 4.06610889 12.57964754 +Pt 4.24860276 4.06755409 12.57595259 +Pt 7.07362946 4.07838752 12.57178561 +Pt 2.83545779 6.52623761 12.6066332 +Pt 5.63736812 6.54605108 12.63104449 +Pt 8.5086636 6.55101639 12.6302738 +Pt -0.00246765 -0.02656483 15.06578523 +Pt 2.81163146 -0.02764923 14.93709104 +Pt 5.6155145 -0.05907433 14.97492714 +Pt 1.41759942 2.43892138 14.92976849 +Pt 4.21734542 2.42775178 14.91325625 +Pt 7.06491547 2.47640406 14.92940645 +Pt 2.81667268 4.82922729 14.87374709 +Pt 5.65542029 4.86952911 14.89964749 +Pt 8.47529204 4.86568888 14.91318439 +O 6.29936338 -0.10114101 17.07110735 +O 7.1227205 2.80666577 17.57884753 +C 6.15908095 2.48207711 18.25040016 +H 5.15528631 2.35458092 17.81326028 +H 6.26496405 2.31394681 19.33566343 +H 6.04202382 -0.96607467 17.43969172 +O 0.0813012 -0.35221673 18.02697338 +C -0.38621022 -0.20272017 16.96214682 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1980, +label = "CN[Pt] + C#[Pt] <=> C$[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.08327e-07,'m^2/(molecule*s)'), n=0.458979, Ea=(111.556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00936, dn = +|- 0.00120023, dEa = +|- 0.007559 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01537074 1.63969415 12.58381045 +Pt 2.82609613 1.6425429 12.58985623 +Pt 5.66366374 1.64904755 12.591817 +Pt 1.41949225 4.10638155 12.59329331 +Pt 4.24917914 4.12069453 12.6273026 +Pt 7.08574688 4.11949172 12.61935632 +Pt 2.81085958 6.57845847 12.63494309 +Pt 5.66587611 6.50171986 12.65668777 +Pt 8.51701092 6.57874884 12.63477058 +Pt 0.03082882 0.03782781 14.92816354 +Pt 2.81503761 0.03904458 14.93267778 +Pt 5.66770366 0.11274958 15.20717631 +Pt 1.42275639 2.50828535 14.93358203 +Pt 4.1763588 2.51584226 14.91639459 +Pt 7.16416445 2.50749446 14.89699415 +Pt 2.80309992 4.99441382 14.93023068 +Pt 5.67431985 4.98476307 15.1335927 +Pt 8.53980823 4.9949369 14.93041247 +N 5.79419732 4.35600142 17.13346546 +C 4.9024863 4.98991975 18.11565579 +H 5.01948466 6.07853733 18.13001232 +H 3.86470245 4.75558345 17.8754076 +H 5.13829383 4.60083374 19.11291121 +H 6.76450458 4.51223743 17.41229666 +C 5.67421728 1.93188487 16.08507279 +H 5.69521707 2.86660799 16.96169707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1981, +label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.55666e-13,'m^2/(molecule*s)'), n=1.22427, Ea=(92.7788,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03267, dn = +|- 0.00414192, dEa = +|- 0.0260857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *4 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {8,S} +5 *2 N u0 p1 c0 {4,S} {6,S} {7,S} {9,vdW} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {5,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *4 N u0 p1 c0 {6,D} {8,S} {9,vdW} +8 *3 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01215427 1.62832242 12.57539962 +Pt 2.83404577 1.63988915 12.59408864 +Pt 5.62965044 1.64088054 12.64161905 +Pt 1.4238068 4.0863697 12.5911692 +Pt 4.25755661 4.09181217 12.62654741 +Pt 7.06206485 4.09156488 12.61705956 +Pt 2.81950422 6.50974432 12.64185787 +Pt 5.65837126 6.52601619 12.62125366 +Pt 8.49213857 6.54026335 12.58683564 +Pt -0.01245972 0.00295755 14.92852698 +Pt 2.84951976 0.01906427 14.90289279 +Pt 5.66241473 0.00078214 14.94103771 +Pt 1.32810478 2.40380754 14.88916813 +Pt 4.25510219 2.47090194 15.01860115 +Pt 7.07363608 2.43135967 14.91798172 +Pt 2.85828134 4.91114555 15.01279831 +Pt 5.74782769 4.94509071 15.03699928 +Pt 8.5235758 4.91498493 14.89060402 +O 6.64876039 4.12582446 17.73634766 +N 5.62507804 4.88511832 17.10045285 +H 5.74136021 5.84943077 17.42653972 +H 4.14494588 4.04824032 17.156946 +H 7.48876319 4.6185197 17.64157313 +O 2.38939769 3.03757204 17.22241564 +N 3.35016462 3.58158308 16.59021317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1982, +label = "CC(C)[Pt] + CC#[Pt] <=> CC(C)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.70815e-09,'m^2/(molecule*s)'), n=-0.284813, Ea=(254.791,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02818, dn = +|- 0.0035808, dEa = +|- 0.0225518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00589346 1.62232395 12.67031085 +Pt 2.84196328 1.63549253 12.57535352 +Pt 5.69397138 1.64498711 12.63233625 +Pt 1.4261641 4.08910719 12.57694244 +Pt 4.25594153 4.08962965 12.58674418 +Pt 7.09262919 4.05149185 12.62886365 +Pt 2.86867117 6.55548536 12.64289978 +Pt 5.64866415 6.55442311 12.6378202 +Pt 8.50250129 6.53854693 12.5638809 +Pt 0.02209124 -0.04278503 15.10290226 +Pt 2.88085155 0.00379915 14.9067532 +Pt 5.6337556 -0.00267568 14.90107046 +Pt 1.44156287 2.46811619 14.89092215 +Pt 4.24455987 2.45360935 14.89893907 +Pt 7.08010092 2.51017462 15.1744363 +Pt 2.82464915 4.86736987 14.91392569 +Pt 5.69831689 4.87771622 14.89984028 +Pt 8.5134871 4.92985993 14.90150575 +C 8.21142302 3.22141164 17.93795819 +C 5.88547983 2.21701713 17.9776492 +C 7.19792057 2.34509416 17.22570812 +H 8.26131 2.95468463 19.00292027 +H 7.91234538 4.27394158 17.86957943 +H 9.2110116 3.14376672 17.50317851 +H 5.24025686 1.44191265 17.5609696 +H 6.07278743 1.99459338 19.03714572 +H 5.34042014 3.16698697 17.92447454 +H 7.67704573 1.2112563 17.22957428 +C 0.7072188 -0.31319461 18.16070736 +C -0.01243791 0.0477842 16.93098025 +H 1.3358118 0.52875338 18.48161876 +H 0.00653632 -0.54196173 18.97307221 +H 1.3507131 -1.17765992 17.96675172 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1983, +label = "N[Pt] + ON=[Pt] <=> N#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02815e-08,'m^2/(molecule*s)'), n=1.69929, Ea=(157.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11447, dn = +|- 0.0139638, dEa = +|- 0.0879439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {7,S} +6 *4 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01179057 1.66032527 12.63656923 +Pt 2.83901394 1.62395441 12.61173916 +Pt 5.68405527 1.65480808 12.61418565 +Pt 1.41440591 4.1061574 12.61799642 +Pt 4.26802843 4.10695618 12.61320368 +Pt 7.08816709 4.08359296 12.64073527 +Pt 2.84197459 6.54912777 12.57809421 +Pt 5.6828912 6.55201941 12.59600095 +Pt 8.49399239 6.54846743 12.60129711 +Pt 0.01401799 0.023872 14.89206294 +Pt 2.86350538 0.12980357 15.05598617 +Pt 5.71272947 0.0367036 14.88712404 +Pt 1.48670224 2.49109634 14.9229567 +Pt 4.25463856 2.48480848 14.90742103 +Pt 7.1457848 2.4717408 15.04731247 +Pt 2.85625374 4.94225193 14.92186427 +Pt 5.59066197 4.91351641 14.97630417 +Pt 8.61824457 4.91906048 14.99289248 +N 7.09678116 2.66091757 17.00029544 +H 6.35917189 2.22337268 17.54473189 +H 7.95751899 2.76834332 17.52398372 +O 7.23080294 4.90285506 18.01895412 +N 7.09905206 5.72249927 15.92693555 +H 6.29495352 5.06475032 18.23411791 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1984, +label = "CCC[Pt] + NN=[Pt] <=> CCC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50816e-12,'m^2/(molecule*s)'), n=0.623008, Ea=(159.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01975, dn = +|- 0.00251917, dEa = +|- 0.0158657 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03728916 1.5950843 12.61527402 +Pt 2.85704245 1.61675158 12.58523944 +Pt 5.69328209 1.62084935 12.58987252 +Pt 1.44113148 4.10883139 12.54627762 +Pt 4.28252287 4.07960117 12.60212556 +Pt 7.09304779 4.08734087 12.62046969 +Pt 2.88472924 6.55184968 12.64349067 +Pt 5.68383747 6.50283314 12.66839769 +Pt 8.49273693 6.55528606 12.64608923 +Pt 0.11372787 0.00744747 15.09696435 +Pt 2.93484664 -0.02312212 15.01382702 +Pt 5.74363097 -0.01587587 14.94541402 +Pt 1.49083559 2.51576542 14.84878105 +Pt 4.30492173 2.4116455 14.89660259 +Pt 7.16278075 2.41416221 14.88602263 +Pt 2.89022118 4.89329633 14.89721019 +Pt 5.75945251 4.78522037 15.05675617 +Pt 8.59909286 4.88630649 14.91521451 +C 6.71744807 4.51865965 18.03127457 +C 6.92662851 3.05026216 18.44049637 +C 5.56211523 4.73045005 17.07273322 +H 6.48894985 5.08569245 18.94988034 +H 7.64943943 4.9219186 17.62089254 +H 6.02563273 2.64235811 18.90706215 +H 7.74914847 2.97037082 19.15650997 +H 7.16672489 2.43235173 17.57034563 +H 4.66151549 4.19413523 17.39691645 +H 5.14481729 5.95736327 17.15614936 +N 6.30564188 7.67060211 17.05309325 +N 4.9419066 7.25864568 17.01559154 +H 6.35829184 8.69004317 17.11741475 +H 6.81133205 7.22610037 17.82180211 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1985, +label = "C[Pt] + O=C=C=[Pt] <=> C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69924e-14,'m^2/(molecule*s)'), n=1.81997, Ea=(250.744,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03159, dn = +|- 0.00400725, dEa = +|- 0.0252375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02354649 1.6243752 12.65974029 +Pt 2.8258419 1.63288621 12.58008278 +Pt 5.66829656 1.64036908 12.61883085 +Pt 1.40838798 4.08457843 12.58173825 +Pt 4.2446504 4.08739921 12.59336511 +Pt 7.07364327 4.0601969 12.63422135 +Pt 2.83327553 6.54133516 12.61602308 +Pt 5.63660837 6.54997505 12.62828951 +Pt 8.48352356 6.53381757 12.57464561 +Pt 0.016293 -0.01654369 15.03341556 +Pt 2.85738455 0.00384141 14.91290338 +Pt 5.63230839 -0.01227298 14.89589542 +Pt 1.44013091 2.47321866 14.89635675 +Pt 4.23315872 2.45315983 14.91133363 +Pt 7.07736924 2.47551868 15.09753256 +Pt 2.81775785 4.88607731 14.91020286 +Pt 5.67383546 4.89799354 14.91669649 +Pt 8.50316511 4.92136771 14.92196207 +C 7.11779677 2.33688086 17.09226302 +H 7.73604826 3.07627646 17.60606435 +H 6.16328695 2.12865051 17.57698654 +H 7.80967983 1.2757498 17.25738733 +O -0.47847175 -1.48356847 18.89163056 +C -0.37362423 -0.79174627 17.94302365 +C -0.06185728 0.07292395 16.98490307 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1986, +label = "OCO[Pt] + ON[Pt] <=> OCONO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.22981e-18,'m^2/(molecule*s)'), n=1.87986, Ea=(48.0832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02874, dn = +|- 0.00365073, dEa = +|- 0.0229922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *2 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 *2 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0296473 1.65209826 12.64685945 +Pt 2.81172988 1.63408729 12.57588292 +Pt 5.66592266 1.64576481 12.61909459 +Pt 1.41694987 4.08766366 12.58929951 +Pt 4.24251646 4.09769947 12.60308666 +Pt 7.06922393 4.08625327 12.6135848 +Pt 2.82461953 6.54417996 12.60257443 +Pt 5.64977143 6.5342463 12.6085302 +Pt 8.48519548 6.55190977 12.58020221 +Pt -0.00603367 0.00572972 14.94228968 +Pt 2.82460846 0.02954715 14.92277128 +Pt 5.64227412 -0.00390268 14.9321592 +Pt 1.43055493 2.47813085 14.94746555 +Pt 4.19603589 2.45211541 14.89152024 +Pt 7.06875816 2.45316495 15.00154258 +Pt 2.81679493 4.92526415 14.93843079 +Pt 5.64650919 4.9545249 14.94332884 +Pt 8.52336049 4.94368962 14.88767705 +O 7.17180745 6.10831733 18.0136428 +O 5.91738604 4.2140292 17.28078251 +C 6.31189744 5.04332924 18.35918394 +H 6.74540463 4.41621207 19.14815141 +H 5.38896514 5.51215805 18.7157902 +H 8.03927656 5.76106774 17.75326187 +O 8.07850706 2.83330363 17.80431609 +N 6.93366021 2.76179156 17.05361049 +H 6.29343506 2.1721594 17.59028353 +H 8.77869057 3.07206461 17.13658693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1987, +label = "C=CC=[Pt] + OCO[Pt] <=> C=CC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.71616e-20,'m^2/(molecule*s)'), n=2.65531, Ea=(63.9348,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02723, dn = +|- 0.00346091, dEa = +|- 0.0217967 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03253745 1.66821571 12.6429346 +Pt 2.81320039 1.60030072 12.64000563 +Pt 5.67537377 1.66730004 12.643068 +Pt 1.42562572 4.08169583 12.57219669 +Pt 4.23466027 4.0996137 12.5974367 +Pt 7.05992079 4.09841848 12.59606995 +Pt 2.82278753 6.56030539 12.59724474 +Pt 5.64520952 6.5475578 12.6270834 +Pt 8.49510112 6.56467647 12.58933131 +Pt -0.03897035 0.07557287 14.93568891 +Pt 2.81971037 0.06288544 14.98635143 +Pt 5.6774771 0.0850782 14.92654622 +Pt 1.39434743 2.49240294 14.95955401 +Pt 4.17815047 2.47823257 14.92344717 +Pt 7.08667941 2.60175958 15.1913691 +Pt 2.79850938 4.95527797 14.92726089 +Pt 5.53668318 4.8993316 14.95059559 +Pt 8.5607169 4.92883821 14.81891533 +C 5.90902063 3.6455391 17.82304222 +C 6.19430557 2.53338359 18.53439478 +C 6.46881145 4.03272602 16.54183175 +H 5.26729215 4.40576197 18.2728195 +H 5.77491849 2.3941943 19.52354541 +H 6.83822499 1.75271116 18.15095632 +H 6.9749808 5.28980399 16.80515907 +O 9.37103514 6.82225464 17.72917131 +O 7.10038685 6.56956659 17.02151537 +C 7.9830875 7.0243852 18.01837823 +H 7.71923072 6.50171377 18.94797717 +H 7.86999056 8.103279 18.13440588 +H 9.54658471 5.86865012 17.68502546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1988, +label = "O=C(O)[Pt] + N#[Pt] <=> O=C=[Pt] + ON=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92028e-13,'m^2/(molecule*s)'), n=1.51876, Ea=(150.324,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08017, dn = +|- 0.00993571, dEa = +|- 0.0625748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01063275 1.64152371 12.59508191 +Pt 2.83997549 1.63641846 12.58166149 +Pt 5.66677328 1.63309871 12.63348205 +Pt 1.41157549 4.10155243 12.59267406 +Pt 4.2627432 4.08510536 12.64298303 +Pt 7.07221153 4.09531076 12.6101845 +Pt 2.82218728 6.55027552 12.61112275 +Pt 5.6765164 6.534921 12.64319306 +Pt 8.50346647 6.54735063 12.62920445 +Pt -0.01189331 0.01284111 14.92388477 +Pt 2.70513219 -0.03192501 14.9717743 +Pt 5.74774422 -0.03693812 15.03435593 +Pt 1.41533765 2.46523646 14.86925268 +Pt 4.22239898 2.58939872 14.97755739 +Pt 7.11126107 2.47345198 14.99723082 +Pt 2.82777551 4.92366846 14.92343943 +Pt 5.63663612 4.92880672 15.09558881 +Pt 8.50326611 4.8867642 14.98272833 +O 5.23622843 0.37067048 17.34156833 +O 7.14919939 4.08759788 17.54553302 +C 7.09217058 4.08997696 16.35527846 +H 4.74956798 -0.42480871 17.63384654 +N 4.18267945 0.86435256 15.8863551 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1989, +label = "O=CO[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45626e-18,'m^2/(molecule*s)'), n=2.7722, Ea=(165.469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0307, dn = +|- 0.00389565, dEa = +|- 0.0245347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0076729 1.61294254 12.65203427 +Pt 2.83222072 1.6313246 12.58470914 +Pt 5.67019497 1.63857942 12.59338253 +Pt 1.41702803 4.08427329 12.5809044 +Pt 4.25518926 4.0913076 12.5889127 +Pt 7.08271251 4.07425447 12.60349373 +Pt 2.8442485 6.54352377 12.61105737 +Pt 5.64261399 6.55356496 12.65158088 +Pt 8.48814611 6.53496202 12.57397293 +Pt 0.07870016 -0.01878455 15.10304478 +Pt 2.89259727 0.01071992 14.92828086 +Pt 5.66836357 -0.01253986 14.88012298 +Pt 1.45507683 2.47681373 14.90549531 +Pt 4.24977757 2.46453793 14.89974298 +Pt 7.08061955 2.49950058 14.94294947 +Pt 2.83836342 4.89725889 14.90418106 +Pt 5.69057766 4.90893669 14.92720689 +Pt 8.52614395 4.92634255 14.92008248 +O 7.15759932 2.08206381 17.25402099 +O 5.27011561 3.02679309 18.05887171 +C 6.16560971 2.2185007 18.16096719 +H 6.26960849 1.51746897 19.00538242 +C 0.06957753 -0.14207914 17.080231 +H 1.01388431 0.05394986 17.59340305 +H -0.50130305 -0.9585456 17.52934587 +H -0.74288836 1.11060502 17.26906564 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1990, +label = "CN=[Pt] + C#[Pt] <=> C=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31009e-08,'m^2/(molecule*s)'), n=0.834392, Ea=(222.181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03941, dn = +|- 0.00497992, dEa = +|- 0.0313634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00282227 1.64325714 12.61423696 +Pt 2.85843205 1.63965256 12.62253895 +Pt 5.67618722 1.63682965 12.61911762 +Pt 1.42462695 4.08784486 12.57776047 +Pt 4.26791906 4.09571527 12.60436157 +Pt 7.08517407 4.06945213 12.64087226 +Pt 2.83371414 6.54656743 12.6082678 +Pt 5.67286071 6.51427393 12.63335369 +Pt 8.52922317 6.54999374 12.63263526 +Pt 0.0564226 -0.01864151 14.93758316 +Pt 2.83507762 -0.0078109 14.94396072 +Pt 5.63400554 -0.05108543 15.06293363 +Pt 1.44566069 2.45966657 14.9147585 +Pt 4.15279912 2.42665604 14.93030684 +Pt 7.20746365 2.42510509 15.05090773 +Pt 2.818039 4.89428732 14.89642191 +Pt 5.68121533 5.00618162 15.0748676 +Pt 8.52462673 4.91251855 14.91069647 +N 5.58234338 3.22884179 16.12484994 +C 5.66144196 2.89205336 17.45482624 +H 6.51123479 3.29335465 18.00714378 +H 4.7222728 2.82124729 18.00471336 +H 6.11462581 1.54734385 17.21672484 +C 6.85419138 0.84550337 16.37480472 +H 7.59689499 0.44194344 17.08369985 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1991, +label = "C=C(C)[Pt] + [Pt]C=N <=> CC(=C)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.21549e-07,'m^2/(molecule*s)'), n=0.192217, Ea=(136.594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02022, dn = +|- 0.00257941, dEa = +|- 0.016245 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02417282 1.63798766 12.65287779 +Pt 2.82465863 1.63992557 12.57771175 +Pt 5.66939956 1.64188434 12.63738103 +Pt 1.40687431 4.0943852 12.58037879 +Pt 4.24926241 4.1049828 12.57104731 +Pt 7.09146247 4.07225273 12.61791183 +Pt 2.81744429 6.56069887 12.6091819 +Pt 5.65272816 6.57541523 12.61269082 +Pt 8.52211478 6.56994594 12.65133134 +Pt 0.06483811 -0.03118471 14.9729493 +Pt 2.86209178 0.02730383 14.94812359 +Pt 5.66953557 0.07438844 15.14219826 +Pt 1.40891418 2.48137887 14.89392658 +Pt 4.19167249 2.49265957 14.87149622 +Pt 7.00728778 2.52021261 15.09659378 +Pt 2.80093965 4.90465354 14.87262229 +Pt 5.67946229 4.93412414 14.88054346 +Pt 8.50078281 4.94635208 14.94114454 +C 5.45684013 2.78687258 17.858459 +C 7.93863926 2.65761873 17.78593711 +C 6.74556879 2.31130654 17.22399968 +H 5.50021065 2.65584022 18.94607387 +H 4.58511716 2.24409649 17.48308956 +H 5.29374247 3.84675424 17.63994445 +H 7.98668353 3.36533039 18.61338787 +H 8.87964415 2.22349291 17.46504001 +N 7.84076646 -0.20614176 16.86221794 +C 6.62478676 0.31619123 16.95986046 +H 6.03603604 0.11983704 17.86064319 +H 8.37022262 -0.52303061 17.66682658 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1992, +label = "1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.58128e-19,'m^2/(molecule*s)'), n=2.02117, Ea=(-31.039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03846, dn = +|- 0.00486217, dEa = +|- 0.0306218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,D} +5 *2 N u0 p1 c0 {4,D} {6,S} {7,vdW} +6 *3 H u0 p0 c0 {5,S} +7 *1 X u0 p0 c0 {5,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 O u0 p2 c0 {5,S} {6,S} {7,vdW} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,vdW} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00328086 1.63922843 12.59346949 +Pt 2.84251785 1.63034319 12.58227706 +Pt 5.69678366 1.63713623 12.63745704 +Pt 1.41413539 4.08436253 12.5939589 +Pt 4.26312323 4.08899083 12.61921458 +Pt 7.07242914 4.09092576 12.61349253 +Pt 2.83620138 6.53698927 12.58789195 +Pt 5.66885426 6.52332279 12.62384559 +Pt 8.5091366 6.50885182 12.6383021 +Pt -0.00871765 0.02193246 14.89646363 +Pt 2.8677489 0.00928743 14.92542122 +Pt 5.67687114 -0.0038421 14.94240731 +Pt 1.51796921 2.3999755 14.90590694 +Pt 4.26454869 2.43211642 14.92724137 +Pt 7.06983803 2.4676292 14.99660382 +Pt 2.81584487 4.90926355 14.89884153 +Pt 5.5967978 4.95538623 15.00459208 +Pt 8.47841771 4.90915341 15.00244703 +O 8.95116785 3.00415821 17.1652242 +N 7.97955263 3.56368829 16.55608705 +H 7.1868267 4.01167009 17.13123225 +O 5.80754244 4.9042019 17.06689797 +H 4.99809981 4.51935413 17.4383504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1993, +label = "CC(=O)[Pt] + C#[Pt] <=> C$[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.14628e-09,'m^2/(molecule*s)'), n=0.370879, Ea=(195.727,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03758, dn = +|- 0.00475336, dEa = +|- 0.0299365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0018908 1.62317927 12.62333517 +Pt 2.83464151 1.62674075 12.61716949 +Pt 5.66345536 1.63494822 12.6062364 +Pt 1.41716446 4.08782995 12.57149114 +Pt 4.25456235 4.08838511 12.61601759 +Pt 7.07305182 4.08524046 12.61518555 +Pt 2.83858843 6.547554 12.62284115 +Pt 5.66283701 6.53958078 12.61024224 +Pt 8.48973509 6.54807035 12.61972549 +Pt -0.04424696 0.02568752 15.05591009 +Pt 2.87531587 0.03185938 15.03758885 +Pt 5.66424479 0.00333884 14.94851959 +Pt 1.41816821 2.49083101 14.92051691 +Pt 4.2507902 2.45648507 14.94273134 +Pt 7.0798936 2.45427834 14.94803316 +Pt 2.80440928 4.88691368 14.92504753 +Pt 5.67182413 4.86499656 15.02028467 +Pt 8.5284322 4.88785791 14.91628217 +O 7.51102316 5.39921789 18.57005932 +C 5.3491262 4.16834778 18.60399572 +C 6.39266096 5.1799596 18.30276483 +H 4.39680775 4.42554849 18.14616314 +H 5.69814041 3.21269043 18.19658966 +H 5.26090733 4.10133852 19.69367699 +C 5.67111248 6.54700218 16.09422535 +H 5.7173099 6.47533695 17.23214181 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1994, +label = "NN=[Pt] + vacantX <=> NN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.18591e-06,'m^2/(molecule*s)'), n=0.0810918, Ea=(51.3594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02077, dn = +|- 0.00264792, dEa = +|- 0.0166765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 *3 X u0 p0 c0 +products: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {2,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0218344 1.64358447 12.64855319 +Pt 2.84536285 1.64391046 12.6485744 +Pt 5.65926163 1.62587744 12.61798962 +Pt 1.41235628 4.07964851 12.58987241 +Pt 4.24295552 4.06409232 12.60884041 +Pt 7.07521681 4.06395505 12.60905553 +Pt 2.82834671 6.53046946 12.59843187 +Pt 5.65931998 6.54062604 12.56769944 +Pt 8.49033242 6.53043569 12.59855002 +Pt 0.02113715 -0.08118995 14.93960114 +Pt 2.797494 -0.08090807 14.9390168 +Pt 5.65633665 -0.09402638 14.94689656 +Pt 1.40895426 2.41107289 14.92720897 +Pt 4.13116375 2.36503074 15.04219832 +Pt 7.18071105 2.36523326 15.04634818 +Pt 2.81783392 4.8646776 14.92309723 +Pt 5.65645023 4.91086817 14.88509352 +Pt 8.49429129 4.86452973 14.92293026 +N 5.64969801 2.19382863 17.61745456 +N 5.65357266 2.17808377 16.3059712 +H 6.52557497 2.02961324 18.10007169 +H 4.7684629 2.0398069 18.09375363 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1995, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73817e-07,'m^2/(molecule*s)'), n=0.720509, Ea=(122.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03353, dn = +|- 0.00424947, dEa = +|- 0.0267631 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0150043 1.63788547 12.62057987 +Pt 2.83171723 1.62670635 12.61054494 +Pt 5.6773419 1.65004322 12.63817127 +Pt 1.41210376 4.06867253 12.61347394 +Pt 4.24070454 4.08909213 12.59002252 +Pt 7.06835937 4.06570217 12.62439221 +Pt 2.84547338 6.54369188 12.6145736 +Pt 5.66719847 6.54147139 12.61819529 +Pt 8.46866592 6.55161495 12.60499135 +Pt -0.07523791 -0.03312211 14.97320291 +Pt 2.88143943 -0.02369743 15.07633206 +Pt 5.63379936 -0.00666015 14.91312408 +Pt 1.40581477 2.51626432 14.96235926 +Pt 4.2303056 2.47908946 14.9175789 +Pt 7.03043974 2.48095103 15.11177326 +Pt 2.8097545 4.91213223 14.92474484 +Pt 5.62741833 4.89963801 14.91871424 +Pt 8.47846854 4.93456434 14.90947892 +C 6.33160617 1.46887066 17.99525773 +C 7.62974757 3.61060304 17.74065749 +C 7.30197355 2.36832145 17.26506676 +H 6.54646959 1.47501594 19.06861334 +H 6.39422508 0.43696909 17.64242526 +H 5.30152087 1.80307752 17.84070678 +H 7.09497778 4.05571809 18.57887722 +H 8.46593919 4.18188873 17.34621957 +O 2.5465603 0.14101371 18.03871859 +C 0.98174808 1.05803377 16.32584404 +C 2.10733948 0.40665726 16.95804737 +H -0.02410614 1.69434986 17.02306332 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1996, +label = "O=CO[Pt] + C=[Pt] <=> C#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49238e-11,'m^2/(molecule*s)'), n=0.910296, Ea=(112.184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05388, dn = +|- 0.0067608, dEa = +|- 0.0425794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00030679 1.64173686 12.61179976 +Pt 2.84239391 1.60996298 12.60582103 +Pt 5.68707319 1.64220868 12.61133088 +Pt 1.41786668 4.09872483 12.61915842 +Pt 4.26870166 4.0996473 12.62110138 +Pt 7.09079713 4.0922767 12.60974094 +Pt 2.8411652 6.53679781 12.59720661 +Pt 5.6754722 6.53778036 12.60794328 +Pt 8.50904061 6.5418147 12.61216309 +Pt 0.00758469 0.0038926 14.92075672 +Pt 2.85163515 0.01559445 15.01173626 +Pt 5.7029122 0.01018628 14.93301989 +Pt 1.46260037 2.45280294 14.91569144 +Pt 4.24331529 2.4500535 14.91130618 +Pt 7.1079884 2.40522134 14.94387908 +Pt 2.85199362 4.90687266 14.94260378 +Pt 5.61416731 4.91367581 14.99996776 +Pt 8.58599764 4.91785252 14.99667699 +O 7.13674835 3.04254326 17.08602164 +O 6.27343516 1.21000625 18.09632244 +C 6.62026365 2.37416563 18.12176482 +H 6.55879693 3.0045733 19.02514118 +C 7.10227919 5.56008109 16.25622517 +H 7.11113766 6.21140219 17.14622209 +H 7.09642565 4.34892276 16.8454618 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1997, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.80803e-20,'m^2/(molecule*s)'), n=2.6593, Ea=(79.9724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02336, dn = +|- 0.00297519, dEa = +|- 0.0187376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01404407 1.61804271 12.65730467 +Pt 2.82833694 1.63633576 12.5798965 +Pt 5.67119133 1.64602442 12.61191716 +Pt 1.41204421 4.0899208 12.58160524 +Pt 4.24714107 4.0957036 12.58967375 +Pt 7.0767796 4.07043663 12.62357801 +Pt 2.84052679 6.54887779 12.61633391 +Pt 5.63969945 6.55927483 12.63785434 +Pt 8.48581091 6.5408967 12.57383068 +Pt 0.05796369 -0.00671882 15.10910149 +Pt 2.87289808 0.02064688 14.92445469 +Pt 5.65626738 0.00060888 14.89013641 +Pt 1.44660651 2.48311099 14.89759259 +Pt 4.2347188 2.47394666 14.90306017 +Pt 7.06355261 2.51780735 14.99242937 +Pt 2.82942431 4.90987784 14.91273826 +Pt 5.66766361 4.93382172 14.91722343 +Pt 8.51818054 4.94393111 14.91715862 +O 7.32115015 2.31617153 17.15356756 +C 6.22862434 2.47643763 18.08016544 +H 6.63246389 2.46443949 19.09591845 +H 5.76463728 3.44510185 17.88725753 +H 5.48066257 1.68634061 17.95755779 +C -0.00807922 -0.00061239 17.10391724 +H 0.95425646 0.09634583 17.61196589 +H -0.66137044 -0.74286897 17.56948945 +H -0.6695696 1.26387586 17.20641273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1998, +label = "CC=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38501e-13,'m^2/(molecule*s)'), n=1.35414, Ea=(134.448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01659, dn = +|- 0.00211943, dEa = +|- 0.0133481 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03187138 1.58611994 12.61509866 +Pt 2.86330197 1.65212435 12.65285836 +Pt 5.64248266 1.66417033 12.59146319 +Pt 1.43836619 4.08736505 12.62963585 +Pt 4.23196061 4.10005238 12.6509868 +Pt 7.06472769 4.09477277 12.59359941 +Pt 2.83483045 6.54770392 12.60947537 +Pt 5.65510815 6.52151768 12.66498116 +Pt 8.4749162 6.53659009 12.57939192 +Pt -0.02360848 -0.04789291 15.15729478 +Pt 2.8062976 0.01484741 14.94287494 +Pt 5.56610162 0.07013913 14.84328681 +Pt 1.40191268 2.44168131 14.94140616 +Pt 4.21586843 2.51145503 15.12263606 +Pt 7.13618921 2.4011909 14.85406808 +Pt 2.71428036 4.98586949 15.04782395 +Pt 5.7635147 4.82826799 15.01964651 +Pt 8.49251916 4.90253731 14.9096542 +C 3.64071634 2.92825032 18.12786716 +C 4.74957266 3.10339678 17.09044539 +C 5.37954687 4.42985573 16.90839804 +H 3.36435375 1.87537383 18.2029855 +H 3.99797585 3.26164528 19.11180393 +H 2.74667376 3.49363296 17.86860944 +H 5.58328099 2.42379451 17.3274051 +H 6.00541927 4.87253076 17.69204817 +C 2.65930493 6.64897336 17.7827424 +C 3.41415205 6.11719699 16.58634156 +H 3.30184869 7.32780327 18.35542865 +H 1.76704623 7.19859128 17.46759294 +H 2.34792578 5.83079721 18.44028779 +H 4.29472937 5.41433563 17.03194119 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1999, +label = "N=[Pt] + C$[Pt] <=> N#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07273e-06,'m^2/(molecule*s)'), n=0.763066, Ea=(284.731,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0474, dn = +|- 0.00596621, dEa = +|- 0.037575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 *1 C u0 p0 c0 {5,Q} +5 *2 X u0 p0 c0 {4,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 N u0 p1 c0 {5,T} +5 *5 X u0 p0 c0 {4,T} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01216585 1.63885353 12.61099803 +Pt 2.83130639 1.61425299 12.59987429 +Pt 5.67465829 1.6388952 12.61106026 +Pt 1.39822961 4.1035395 12.61396795 +Pt 4.26434011 4.10357477 12.61392504 +Pt 7.0780847 4.08630546 12.63510344 +Pt 2.83123505 6.5374209 12.57217989 +Pt 5.67248221 6.52694331 12.63271913 +Pt 8.48378134 6.52703819 12.63264281 +Pt -0.01091081 -0.01362052 14.89119226 +Pt 2.83128309 0.16385498 15.06391165 +Pt 5.67335332 -0.01365247 14.89119391 +Pt 1.43661687 2.48031305 14.90146275 +Pt 4.2259397 2.48034932 14.90140911 +Pt 7.0781773 2.3017789 15.03971809 +Pt 2.83127414 4.91259865 14.9057227 +Pt 5.62758526 4.91744077 15.10232737 +Pt 8.52867037 4.91740762 15.10232913 +N 7.07809333 3.81802563 16.26967144 +H 7.07822423 4.82596133 16.99795948 +C 7.07829469 5.98994383 16.20196979 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2000, +label = "OCO[Pt] + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.34176e-11,'m^2/(molecule*s)'), n=0.50643, Ea=(51.7556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0113, dn = +|- 0.00144784, dEa = +|- 0.00911844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 N u0 p1 c0 {8,D} {10,S} +10 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,D} +8 *4 N u0 p1 c0 {7,D} {9,S} {10,vdW} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01864018 1.62793131 12.6703382 +Pt 2.82608982 1.63686889 12.58032045 +Pt 5.67228673 1.64405559 12.61596554 +Pt 1.41446703 4.08785548 12.58330192 +Pt 4.24463653 4.09281713 12.58817492 +Pt 7.07992284 4.07292264 12.60533089 +Pt 2.84601395 6.54748913 12.61757199 +Pt 5.64147958 6.55838026 12.61479064 +Pt 8.48775792 6.5388645 12.56701328 +Pt 0.02258231 0.00212405 15.08780305 +Pt 2.84809848 0.00701987 14.9079674 +Pt 5.63994175 -0.01538758 14.8875935 +Pt 1.43811242 2.47079161 14.91401205 +Pt 4.21998878 2.45859265 14.90108909 +Pt 7.05718754 2.46679997 15.01463433 +Pt 2.82283161 4.90052466 14.91583012 +Pt 5.65956959 4.91385429 14.89105242 +Pt 8.50286097 4.92554724 14.90101496 +O 6.95828901 1.73923897 19.23359452 +O 7.03958446 2.66620372 17.15691935 +C 6.67402419 1.64585254 17.88947594 +H 5.68468323 1.18322273 17.73828487 +H 7.4024317 0.61233167 17.5046825 +H 7.67087365 2.39285919 19.34119316 +O 0.91119186 0.29666631 17.83080468 +N -0.02834511 -0.05980196 17.16767703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2001, +label = "OCC[Pt] + ON[Pt] <=> ON=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4307e-20,'m^2/(molecule*s)'), n=2.69963, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01304, dn = +|- 0.00166881, dEa = +|- 0.0105101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02078156 1.62029956 12.64062349 +Pt 2.83089891 1.62511841 12.59182075 +Pt 5.67868943 1.62181648 12.64088857 +Pt 1.40216393 4.06643907 12.57586481 +Pt 4.2571298 4.06568109 12.57835475 +Pt 7.07649434 4.06741525 12.60015932 +Pt 2.82913532 6.52052087 12.60486594 +Pt 5.63738565 6.55707864 12.6410199 +Pt 8.51696006 6.55879719 12.64235186 +Pt 0.00582377 -0.09402113 15.03271799 +Pt 2.82774873 -0.03086942 14.94653406 +Pt 5.6506195 -0.08636589 15.03550227 +Pt 1.41366355 2.39853253 14.90917794 +Pt 4.24459689 2.39930497 14.92071614 +Pt 7.07432116 2.56900802 15.02533395 +Pt 2.82661103 4.76973229 14.88092737 +Pt 5.64661609 4.8916806 14.91319933 +Pt 8.50187081 4.89430083 14.91007561 +O 8.33673441 3.3042229 19.47980997 +C 8.37563534 2.47912386 18.30283775 +C 7.08221639 2.62651279 17.49321446 +H 8.56353323 1.43370681 18.57078997 +H 9.22431611 2.84121988 17.71889551 +H 6.18429371 2.32308134 18.04833597 +H 6.94307896 3.67982231 17.24289556 +H 7.76732158 2.8782887 20.13494981 +O 7.06568254 -0.76932561 17.58493562 +N 7.07554703 0.12049431 16.51278458 +H 7.08176355 1.44217736 16.85410937 +H 7.0159808 -1.67709968 17.19467525 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2002, +label = "NN=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55525e-13,'m^2/(molecule*s)'), n=1.84664, Ea=(127.988,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02462, dn = +|- 0.003134, dEa = +|- 0.0197378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,D} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00603378 1.63795695 12.64550135 +Pt 2.8324551 1.63538542 12.58943197 +Pt 5.69087122 1.64377655 12.63625727 +Pt 1.42644946 4.06176984 12.62468601 +Pt 4.24755927 4.08751283 12.58691398 +Pt 7.08602849 4.06003119 12.63247411 +Pt 2.854455 6.541418 12.62139205 +Pt 5.66242774 6.54058646 12.59018196 +Pt 8.48511685 6.54570775 12.60113917 +Pt -0.00608245 -0.04748475 15.0140888 +Pt 2.89299902 -0.0349918 14.94666074 +Pt 5.67149758 -0.02830887 14.91741315 +Pt 1.45353195 2.48837672 15.01314216 +Pt 4.24399508 2.45939077 14.89594311 +Pt 7.03418614 2.47836649 15.11225612 +Pt 2.84109951 4.9010046 14.94341604 +Pt 5.6557813 4.9024678 14.89300001 +Pt 8.52427271 4.91372086 14.91518297 +N 7.86809541 2.07708978 17.77055704 +N 6.96096632 2.55887627 17.10640389 +H 7.76859277 2.16098645 18.79305871 +H 8.92419578 1.43600172 17.08564625 +O 2.96801898 1.03030074 18.03990973 +C 2.19289522 0.34047959 17.38762832 +C 1.29109522 0.88930959 16.29599222 +H 1.95511274 -0.70424148 17.66699614 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2003, +label = "CC(O)[Pt] + OCO[Pt] <=> CC(O)=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04795e-17,'m^2/(molecule*s)'), n=1.64269, Ea=(20.9628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01894, dn = +|- 0.00241799, dEa = +|- 0.0152284 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0235432 1.64003709 12.64795257 +Pt 2.79980304 1.63201786 12.61772721 +Pt 5.68097927 1.637247 12.64270483 +Pt 1.39943513 4.06433962 12.61069862 +Pt 4.23285297 4.07225177 12.58610613 +Pt 7.06522764 4.05587912 12.62648736 +Pt 2.81569169 6.52692007 12.57889528 +Pt 5.650968 6.52565658 12.58002666 +Pt 8.48090821 6.53413887 12.57169236 +Pt -0.03862603 -0.05012984 14.89321778 +Pt 2.80647684 -0.05706116 14.91410188 +Pt 5.61325361 -0.05367131 14.91437091 +Pt 1.41436718 2.41321734 14.9754872 +Pt 4.22143103 2.42232617 14.91184964 +Pt 6.98743715 2.39486514 15.17678729 +Pt 2.80871871 4.89061473 14.90682313 +Pt 5.62031478 4.88474791 14.90821057 +Pt 8.45352032 4.89339572 14.90094486 +O 6.5711887 3.64528135 17.81149233 +C 6.53641597 1.32120415 18.07851002 +C 7.04068493 2.48450395 17.26530243 +H 5.44561911 1.23938595 17.99732183 +H 6.77366868 1.48742516 19.13583573 +H 6.98139134 0.38419971 17.74628327 +H 8.39756939 2.47223816 17.20216652 +H 6.9041466 4.40042626 17.28684811 +O 11.2506614 2.58942142 18.80826452 +O 9.62730154 2.48223186 17.11009592 +C 10.41373267 1.74624697 18.05959987 +H 10.98014625 0.98416776 17.50909272 +H 9.73592369 1.27343671 18.77611024 +H 11.91800294 2.97108495 18.21637857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2004, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.10972e-17,'m^2/(molecule*s)'), n=2.10997, Ea=(189.246,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01843, dn = +|- 0.00235267, dEa = +|- 0.0148171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03991287 1.6673071 12.64664536 +Pt 2.82378687 1.64753019 12.57869997 +Pt 5.67866537 1.66274403 12.64942504 +Pt 1.39995827 4.09948924 12.58643246 +Pt 4.23480965 4.09742731 12.58010819 +Pt 7.07152092 4.05513822 12.6668356 +Pt 2.81688029 6.55342391 12.57964487 +Pt 5.65956079 6.553405 12.56413325 +Pt 8.48255719 6.54771066 12.58297257 +Pt -0.01011319 0.01159696 14.86308341 +Pt 2.81166004 0.03481424 14.9137193 +Pt 5.63413789 0.02364869 14.9061559 +Pt 1.4138403 2.4857736 14.89663516 +Pt 4.2022032 2.47276671 14.89415213 +Pt 7.04566889 2.51995976 15.37681874 +Pt 2.80603536 4.9370415 14.90605411 +Pt 5.62810483 4.97184718 14.86614966 +Pt 8.49490845 4.96096049 14.91127616 +O 5.26278916 2.91826582 17.63301226 +O 7.0353225 4.35705371 17.65922259 +C 6.52578966 3.3328216 17.24001377 +H 4.88836545 3.64482014 18.16625866 +C -0.88870195 1.69907465 17.54317331 +H 0.17932422 1.76089504 17.36222441 +H -1.32745917 0.72032647 17.37815166 +H -1.09962379 2.01767668 18.56189741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2005, +label = "[Pt]=CCC=[Pt] + N[Pt] <=> [Pt]=CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26073e-07,'m^2/(molecule*s)'), n=0.482337, Ea=(83.0585,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00922, dn = +|- 0.00118301, dEa = +|- 0.00745055 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {12,D} +7 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +13 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,D} +8 *4 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {7,D} +13 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00335197 1.62909081 12.63861291 +Pt 2.84492451 1.63611872 12.57952648 +Pt 5.69934311 1.63087807 12.64980578 +Pt 1.41560566 4.07856021 12.5659665 +Pt 4.28031608 4.08214084 12.60944684 +Pt 7.07406517 4.09789866 12.62321738 +Pt 2.84725961 6.54421433 12.61836146 +Pt 5.65395755 6.53982776 12.66911359 +Pt 8.52545294 6.56520821 12.62380971 +Pt -0.01401364 -0.01474836 15.10716281 +Pt 2.87602839 0.01418231 14.93135629 +Pt 5.70456605 -0.08739955 15.1025443 +Pt 1.45768451 2.42454736 14.92122841 +Pt 4.25544394 2.40278825 14.92687696 +Pt 7.11726482 2.48124494 15.00415961 +Pt 2.83752956 4.80753123 14.85487608 +Pt 5.66741929 4.97714795 15.0295387 +Pt 8.53920929 4.90928754 14.89324102 +C 7.00211163 1.09956742 17.56917933 +C 6.79146764 2.38545014 16.86664252 +C 7.10132445 -0.09372189 16.63244576 +H 7.9277522 1.20676076 18.16617563 +H 6.19876427 0.94058084 18.30864335 +H 6.28207553 3.62884852 17.24247935 +H 7.11629789 -1.044023 17.1749739 +N 5.75800929 4.79359098 17.11669455 +H 4.82850555 4.85827116 17.53000191 +H 6.32175025 5.54652125 17.51145327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2006, +label = "OC=[Pt] + N#[Pt] <=> OC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.05312e-13,'m^2/(molecule*s)'), n=1.52701, Ea=(149.713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01268, dn = +|- 0.00162281, dEa = +|- 0.0102204 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *1 N u0 p1 c0 {7,T} +7 *2 X u0 p0 c0 {6,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03139254 1.67523564 12.6493882 +Pt 2.82637723 1.61215002 12.6280074 +Pt 5.68597345 1.67032439 12.64539515 +Pt 1.40990714 4.09984808 12.60780295 +Pt 4.24971823 4.09799371 12.60385532 +Pt 7.0777272 4.10046004 12.60908777 +Pt 2.83035213 6.55988165 12.59379388 +Pt 5.66260759 6.57362846 12.60837244 +Pt 8.48984779 6.57023936 12.61214784 +Pt -0.02694542 0.05600928 14.92760319 +Pt 2.83079576 0.06446396 15.16061589 +Pt 5.68548214 0.05152237 14.93216276 +Pt 1.44170777 2.45639085 14.93545809 +Pt 4.20767628 2.45629358 14.92678851 +Pt 7.07480094 2.48576824 15.21406368 +Pt 2.82779702 4.93604435 14.90568409 +Pt 5.55743358 4.92383552 14.90770921 +Pt 8.59172056 4.91314929 14.92174372 +O 6.64026634 2.45632754 18.06006721 +C 6.91857134 3.17578564 17.01452559 +H 7.03232246 4.72093973 16.92482497 +H 6.51226102 1.50477971 17.84291525 +N 7.07771197 5.57399314 16.06726996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2007, +label = "O=CO[Pt] + C=[Pt] <=> O=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64411e-12,'m^2/(molecule*s)'), n=1.20512, Ea=(248.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02098, dn = +|- 0.00267522, dEa = +|- 0.0168485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00269025 1.63454 12.62666383 +Pt 2.85789886 1.64351351 12.62509624 +Pt 5.67805218 1.64553229 12.61584519 +Pt 1.44611502 4.08032151 12.57979763 +Pt 4.27335892 4.06721493 12.63133623 +Pt 7.10333639 4.08640115 12.57972862 +Pt 2.85034106 6.53329288 12.58150601 +Pt 5.66779212 6.50641385 12.64144696 +Pt 8.50809245 6.55370304 12.57724701 +Pt 0.03165832 0.01999891 14.94777723 +Pt 2.86546923 0.00958721 14.92920942 +Pt 5.72535967 -0.00155345 14.8923685 +Pt 1.43415888 2.46804309 14.9387601 +Pt 4.19680087 2.41603283 15.02730303 +Pt 7.16758639 2.46065025 14.94435208 +Pt 2.881397 4.92549739 14.91540961 +Pt 5.7389838 4.97892273 14.93505621 +Pt 8.60250468 4.94809243 14.85929133 +O 6.41562685 3.84209627 16.62419334 +O 5.95372204 2.88187651 18.63790477 +C 5.51329098 3.49790548 17.64211643 +H 4.77766813 4.3179415 17.75932841 +C 4.26863135 2.23363717 17.01648546 +H 3.37540762 2.51566754 17.57506594 +H 4.71013842 1.30727659 17.37831862 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2008, +label = "C=CC#[Pt] + OC=[Pt] <=> C=CC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.04892e-14,'m^2/(molecule*s)'), n=1.69418, Ea=(59.5015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01346, dn = +|- 0.00172289, dEa = +|- 0.0108507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08511577 1.70537393 12.63784114 +Pt 2.79457335 1.70485245 12.62126858 +Pt 5.60447418 1.70475188 12.65000172 +Pt 1.359624 4.15368833 12.56855532 +Pt 4.18450615 4.13855093 12.62225709 +Pt 6.99664799 4.14832026 12.60890176 +Pt 2.7742474 6.61289028 12.63027633 +Pt 5.56377669 6.61104593 12.65596169 +Pt 8.42077695 6.59428538 12.56483342 +Pt -0.09881067 0.16454617 15.13783977 +Pt 2.75271353 0.08389129 14.90786736 +Pt 5.52237895 0.04618704 14.96040378 +Pt 1.35662572 2.57537925 14.88180584 +Pt 4.13081738 2.53556609 15.12339642 +Pt 7.00892985 2.60334212 15.08884332 +Pt 2.70098462 5.0080186 14.90763111 +Pt 5.52865495 5.06427985 15.00776148 +Pt 8.41506824 5.01062488 14.8811563 +C 5.52284426 3.7689912 17.65105807 +C 6.58195748 4.23737241 18.34331099 +C 5.54297107 3.45375117 16.22404662 +H 4.56045154 3.64976439 18.15008802 +H 7.54994744 4.36241688 17.86914109 +H 6.48916194 4.5350383 19.38234593 +O 6.84569833 0.50056207 17.55188947 +C 7.89205081 0.83770594 16.9268358 +H 8.60776803 1.46686158 17.47371156 +H 5.99780865 0.10761086 16.61411524 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2009, +label = "O=C(O)O[Pt] + O=C=C[Pt] <=> O=C=COC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31904e-11,'m^2/(molecule*s)'), n=1.08128, Ea=(151.403,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01812, dn = +|- 0.00231324, dEa = +|- 0.0145687 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *2 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00328218 1.63248366 12.61904842 +Pt 2.78883606 1.65886489 12.62794335 +Pt 5.65708734 1.65353602 12.61830874 +Pt 1.41291605 4.07218596 12.61208331 +Pt 4.24795406 4.10424712 12.62855665 +Pt 7.06735534 4.07578066 12.60323553 +Pt 2.81645913 6.54507289 12.59352267 +Pt 5.64948334 6.52320285 12.62020734 +Pt 8.47362869 6.56167194 12.56531839 +Pt -0.01963972 -0.00596505 14.92837131 +Pt 2.80345436 0.04908982 14.92354276 +Pt 5.61855497 0.01122084 14.91543259 +Pt 1.36361621 2.50585618 15.15945133 +Pt 4.18027071 2.45891572 14.92818683 +Pt 7.02238208 2.41863647 14.96137873 +Pt 2.81606679 4.93744774 14.92362802 +Pt 5.65905294 4.92796411 14.98754713 +Pt 8.50626271 4.98326309 14.85133753 +O 6.16596144 4.18644051 19.28688893 +O 6.42821548 4.45606275 17.09940633 +O 4.9686654 5.79557008 18.18907339 +C 5.78752328 4.88841027 18.1764439 +H 5.66690444 4.55972155 20.03056673 +O 9.6090489 3.34744182 17.93055857 +C 7.54676988 2.66450348 16.81113808 +C 8.99097704 2.97361367 16.96730508 +H 7.04103005 2.187951 17.6501064 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2010, +label = "C=C(O)[Pt] + ON[Pt] <=> ONC(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.02606e-19,'m^2/(molecule*s)'), n=1.82578, Ea=(-25.613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05715, dn = +|- 0.00716087, dEa = +|- 0.045099 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03857699 1.64106665 12.65007262 +Pt 2.81815935 1.61285826 12.55798195 +Pt 5.68340361 1.63931757 12.61891367 +Pt 1.40014738 4.0814408 12.61063078 +Pt 4.25855848 4.08256001 12.59545411 +Pt 7.08252316 4.08694167 12.6475078 +Pt 2.83195093 6.53444698 12.59511263 +Pt 5.6549677 6.5055809 12.64372977 +Pt 8.49353678 6.51684203 12.62963049 +Pt -0.00415654 -0.01222703 14.94206418 +Pt 2.82297319 -0.00790966 14.93116655 +Pt 5.66846334 0.00026816 14.91972004 +Pt 1.43481272 2.39697489 14.90510156 +Pt 4.19519287 2.40169015 14.86539924 +Pt 7.07741556 2.45748828 15.13003294 +Pt 2.84273135 4.89283183 14.8856615 +Pt 5.62795671 4.89380429 15.05923644 +Pt 8.55501376 4.92395176 15.03549216 +O 7.02466402 2.32561856 18.00106042 +C 5.75551662 4.20897401 17.03244124 +C 6.72819287 3.08208501 16.94896176 +H 4.78322059 3.82446918 17.36361188 +H 6.06036934 5.03783396 17.6750131 +H 6.71727198 2.74995858 18.82537723 +O 9.67169698 4.23657663 17.71688513 +N 8.4757307 4.65337731 17.07250471 +H 8.3191341 5.56561913 17.51517781 +H 9.88584488 3.38896021 17.26748898 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2011, +label = "OCC[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06929e-18,'m^2/(molecule*s)'), n=2.42111, Ea=(174.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01182, dn = +|- 0.00151425, dEa = +|- 0.00953672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00270477 1.61382514 12.62663603 +Pt 2.82617563 1.62980701 12.59583215 +Pt 5.65582459 1.62772581 12.59605816 +Pt 1.41190218 4.0828885 12.59050266 +Pt 4.24306843 4.08311574 12.60207021 +Pt 7.07419627 4.08661802 12.59078628 +Pt 2.84215175 6.54079198 12.63520619 +Pt 5.63683114 6.54457198 12.64186133 +Pt 8.49030492 6.53205755 12.58632532 +Pt -0.01440509 -0.01235743 15.14736895 +Pt 2.83580346 -0.01216846 14.91577523 +Pt 5.64319656 -0.01574559 14.92282426 +Pt 1.40805064 2.45069158 14.92094028 +Pt 4.23406816 2.44008469 14.92974802 +Pt 7.06000731 2.4487691 14.9060655 +Pt 2.81730418 4.88462291 14.92872614 +Pt 5.6592741 4.88197469 14.93304975 +Pt 8.48541352 4.89424335 14.9282301 +O 9.0116838 2.46668394 19.82009838 +C 8.29483399 3.10138931 18.76867459 +C 7.06512546 2.40171883 18.35284535 +H 8.93671291 3.30400965 17.88726495 +H 8.02318138 4.10670161 19.13868522 +H 6.6142864 1.66971965 19.01284075 +H 6.45455788 2.81691466 17.55706123 +H 9.31556389 1.60320041 19.49558538 +N 1.16856397 0.03204446 17.92079899 +C -0.07040044 0.04548551 17.2449415 +H -0.71427585 -0.7577599 17.60484683 +H -0.61059407 1.03532271 17.38621917 +H 1.52790555 -0.89738455 18.10844357 +H 1.88845875 0.60180057 17.48348162 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2012, +label = "CN=[Pt] + N=[Pt] <=> N#[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.50821e-05,'m^2/(molecule*s)'), n=-0.399389, Ea=(206.227,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00964, dn = +|- 0.00123591, dEa = +|- 0.00778371 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,D} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 *4 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03236744 1.66098509 12.65604493 +Pt 2.83120071 1.59394879 12.61843655 +Pt 5.69549644 1.660975 12.65548459 +Pt 1.41675076 4.08219929 12.59533456 +Pt 4.24600243 4.08235093 12.59489749 +Pt 7.07858394 4.09445142 12.59849917 +Pt 2.83131182 6.54482567 12.59202458 +Pt 5.66562325 6.55791711 12.60855811 +Pt 8.49105427 6.55806642 12.60892559 +Pt -0.01755555 0.00892857 14.92498379 +Pt 2.83206505 0.04767095 15.18317316 +Pt 5.6817123 0.00940463 14.92516468 +Pt 1.45944326 2.42425983 14.92207579 +Pt 4.20362338 2.42421842 14.92069279 +Pt 7.07955245 2.42632983 15.15522708 +Pt 2.83159271 4.90195145 14.90602088 +Pt 5.55096974 4.88964815 14.89856543 +Pt 8.60635821 4.8892817 14.89974449 +N 7.06985379 3.2080717 16.92624524 +C 7.07199245 2.40268027 18.12234035 +H 7.96264225 1.76196956 18.16938569 +H 7.05962405 3.06184976 18.99748773 +H 6.19590031 1.74154891 18.16017757 +N 7.0786978 5.54773658 16.0238714 +H 7.07546778 4.66253266 16.81764704 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2013, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49147e-13,'m^2/(molecule*s)'), n=1.48558, Ea=(165.481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00891, dn = +|- 0.00114333, dEa = +|- 0.00720069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02684633 1.63037066 12.66256699 +Pt 2.8219044 1.63803556 12.58200758 +Pt 5.66861187 1.65035112 12.63764353 +Pt 1.40699857 4.09063593 12.58408084 +Pt 4.23740472 4.09207781 12.59605653 +Pt 7.06945292 4.06373212 12.63013866 +Pt 2.83426456 6.55213201 12.6287654 +Pt 5.63001641 6.55413896 12.63082603 +Pt 8.48097955 6.54355046 12.57187361 +Pt -0.00591396 -0.01388761 15.06705761 +Pt 2.83659076 0.00912145 14.911808 +Pt 5.61214691 -0.00081452 14.90742873 +Pt 1.40495616 2.47797624 14.90327609 +Pt 4.20517635 2.4608735 14.91688039 +Pt 7.02683953 2.47991733 15.1599616 +Pt 2.79661268 4.89345166 14.9196393 +Pt 5.65843918 4.89554005 14.91435865 +Pt 8.48028764 4.92720973 14.90950098 +O 7.99614902 3.30351722 17.81236708 +C 5.9149966 2.22490197 18.06152252 +C 7.16889967 2.37441058 17.2297132 +H 5.31866529 3.1399678 17.99025282 +H 6.19364362 2.07296093 19.1107024 +H 5.31595567 1.3832868 17.71644509 +H 7.74026559 1.29293085 17.22210531 +H 8.75334461 3.47774244 17.21632487 +C 0.52536725 -0.91459015 19.36451362 +C 0.23959543 -0.43675742 18.16240697 +C -0.0291637 0.0093755 16.9955305 +H 1.4533808 -0.66441469 19.86995693 +H -0.15454139 -1.58119314 19.88752806 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2014, +label = "CC(O)=[Pt] + ON[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45266e-11,'m^2/(molecule*s)'), n=0.361137, Ea=(47.4854,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05201, dn = +|- 0.00653231, dEa = +|- 0.0411403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00997027 1.66013561 12.61645538 +Pt 2.84196369 1.64658687 12.56575744 +Pt 5.68011441 1.65081332 12.62619722 +Pt 1.41837151 4.09645018 12.57704441 +Pt 4.27814453 4.10768165 12.63679599 +Pt 7.05923679 4.08283569 12.69521394 +Pt 2.84096619 6.5479438 12.58441462 +Pt 5.68253381 6.51406937 12.62309568 +Pt 8.5014576 6.54020847 12.57189723 +Pt 0.03045396 0.01326154 14.87724934 +Pt 2.87678916 0.03402031 14.90487003 +Pt 5.66569191 -0.01162217 14.90462525 +Pt 1.47385792 2.46551613 14.89968393 +Pt 4.24796992 2.45591729 14.90891431 +Pt 7.13525363 2.42148073 15.04892169 +Pt 2.82177806 4.91512039 14.89866508 +Pt 5.63128772 4.96442673 15.20187299 +Pt 8.51889562 4.93008767 14.90250299 +O 5.92228339 6.35367792 17.76563712 +C 4.41514596 4.58336291 18.04637402 +C 5.52571993 5.18010987 17.22080327 +H 4.23178727 3.54482002 17.77563684 +H 4.67231335 4.65446203 19.10781651 +H 3.49438973 5.1520451 17.87301116 +H 6.55675437 6.79964102 17.15513439 +O 7.30519757 3.44353302 17.7631377 +N 7.10300634 2.35482805 17.05065712 +H 6.39778499 1.74235771 17.47318179 +H 6.58359636 4.27871013 17.40777697 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2015, +label = "CC(C)[Pt] + CC=[Pt] <=> CC(C)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06664e-16,'m^2/(molecule*s)'), n=1.34403, Ea=(82.8915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01492, dn = +|- 0.00190812, dEa = +|- 0.0120173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02813361 1.63891763 12.63894132 +Pt 2.82458943 1.62720268 12.57735323 +Pt 5.67711728 1.61084321 12.67603069 +Pt 1.40974619 4.08136156 12.5908715 +Pt 4.24395665 4.07813766 12.57876009 +Pt 7.07180843 4.047128 12.6329012 +Pt 2.81283461 6.54047927 12.62753486 +Pt 5.66235652 6.53113072 12.56690193 +Pt 8.51639923 6.54452429 12.63926353 +Pt 0.01991971 -0.02528201 14.89587669 +Pt 2.80380623 -0.01386368 14.90281144 +Pt 5.65140739 -0.02496153 15.14541542 +Pt 1.41788594 2.43906334 14.90481539 +Pt 4.22261699 2.44229885 14.8883189 +Pt 7.05903683 2.45114273 15.20619191 +Pt 2.83298043 4.87310732 14.90887819 +Pt 5.65142665 4.90641291 14.8985664 +Pt 8.47551286 4.87540026 14.91275137 +C 8.2426688 2.12634535 18.00019503 +C 5.95151023 3.21421412 17.96899339 +C 6.93613336 2.3096586 17.25029048 +H 8.04865982 1.9165772 19.06041439 +H 8.8246533 3.05295673 17.94076058 +H 8.85502425 1.32607882 17.58269914 +H 5.88866362 2.94292238 19.03113221 +H 6.30034443 4.25117693 17.9051972 +H 4.95267865 3.1803094 17.53028761 +H 6.39568023 1.20600948 17.28505451 +C 4.66213858 -0.06214932 18.067784 +C 5.81722776 -0.06178846 17.1073674 +H 4.99106433 0.16072407 19.08914528 +H 3.86272831 0.61869393 17.77435955 +H 4.24335298 -1.07727225 18.06614427 +H 6.70524339 -0.58621156 17.4739045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2016, +label = "CCC[Pt] + CCC=[Pt] <=> CCC#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.18823e-19,'m^2/(molecule*s)'), n=2.55037, Ea=(163.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03199, dn = +|- 0.00405694, dEa = +|- 0.0255505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *4 C u0 p0 c0 {12,S} {20,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 *3 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {14,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 C u0 p0 c0 {13,S} {18,S} {19,S} {20,S} +15 *4 C u0 p0 c0 {13,S} {21,T} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {15,T} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00883213 1.62766895 12.61760358 +Pt 2.84133912 1.62810204 12.61613381 +Pt 5.67246618 1.64462685 12.60514681 +Pt 1.42332452 4.1239985 12.56769488 +Pt 4.24824257 4.09574926 12.59129282 +Pt 7.09792311 4.09483868 12.59020177 +Pt 2.85954251 6.57614533 12.64575151 +Pt 5.67172352 6.55234204 12.63172597 +Pt 8.48513103 6.57564344 12.64945815 +Pt 0.03892907 0.02395489 15.12495091 +Pt 2.82556178 0.00175019 15.1213318 +Pt 5.68143673 0.02060859 14.96115425 +Pt 1.43354847 2.55504078 14.85648468 +Pt 4.26111004 2.45515198 14.92434691 +Pt 7.09859467 2.46134146 14.9304686 +Pt 2.85176974 4.93816052 14.92523304 +Pt 5.68051974 4.83512278 14.89958705 +Pt 8.51249217 4.93773739 14.93573187 +C 4.44672488 4.43985334 18.38632528 +C 4.43061056 3.74789124 19.77739878 +C 5.81696093 4.89453731 18.0451137 +H 4.07817298 3.74334439 17.63017662 +H 3.74827964 5.28495701 18.41509812 +H 5.06893433 2.8614181 19.77925619 +H 3.40775681 3.43950416 20.01255836 +H 4.7764013 4.42285716 20.56390936 +H 6.31878835 5.57738633 18.72757217 +H 6.48055112 4.2335246 17.49806804 +C 1.51493801 1.07699998 17.7368586 +C 0.27534258 1.12458579 18.64683918 +C 1.43725537 0.05271318 16.6212006 +H 1.68728707 2.0764288 17.31476222 +H 2.40844184 0.84278999 18.33535403 +H 0.1073457 0.1720859 19.15476147 +H -0.61929599 1.36404993 18.06680718 +H 0.40981081 1.89465323 19.41217572 +H 1.39745913 -1.02085881 17.07311568 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2017, +label = "O=CC[Pt] + vacantX <=> [Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.75162e-14,'m^2/(molecule*s)'), n=1.7133, Ea=(25.8567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05153, dn = +|- 0.00647304, dEa = +|- 0.040767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {2,vdW} +7 *3 H u0 p0 c0 {8,S} +8 *5 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00268936 1.617117 12.63054301 +Pt 2.83920428 1.64454997 12.58152947 +Pt 5.6704775 1.6385145 12.59535427 +Pt 1.41495507 4.0883923 12.57223721 +Pt 4.26776187 4.09601553 12.62097395 +Pt 7.05978256 4.10102967 12.6347376 +Pt 2.86658614 6.55656821 12.64731508 +Pt 5.66417224 6.54168901 12.62235206 +Pt 8.50906269 6.53840981 12.58001728 +Pt -0.00581332 0.00267342 15.09324687 +Pt 2.86957557 0.01817951 14.87904013 +Pt 5.64357944 0.00880672 14.91558623 +Pt 1.43046571 2.47113966 14.9134969 +Pt 4.25296739 2.44872461 14.92297844 +Pt 7.07928277 2.46536789 14.92716604 +Pt 2.79917709 4.87037768 14.89262102 +Pt 5.67479709 4.90453895 15.07203885 +Pt 8.5079629 4.90445104 14.9202993 +O 3.36165211 6.38465861 17.95640061 +C 5.42315626 5.36899578 17.09453989 +C 4.28720842 6.3157724 17.2062281 +H 6.34590715 5.8558636 17.4178844 +H 5.21317322 4.4694166 17.67576857 +H 4.64764349 7.67867954 16.65374569 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2018, +label = "ON[Pt] + OO[Pt] <=> OONO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08257e-17,'m^2/(molecule*s)'), n=1.79421, Ea=(38.2817,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04718, dn = +|- 0.00593927, dEa = +|- 0.0374054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *2 N u0 p1 c0 {5,S} {7,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 *2 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00353188 1.6261485 12.61692114 +Pt 2.83496509 1.63072102 12.61213049 +Pt 5.70400099 1.63993944 12.66417796 +Pt 1.42790721 4.06914408 12.60019264 +Pt 4.25985827 4.07084731 12.60170099 +Pt 7.09055609 4.06639924 12.61797343 +Pt 2.83455774 6.52143277 12.58762557 +Pt 5.68043623 6.52533016 12.58381364 +Pt 8.50429858 6.54401972 12.57578236 +Pt 0.02113585 -0.08327701 14.8938067 +Pt 2.84447182 -0.04879433 14.9430568 +Pt 5.65763675 -0.07186594 14.93650505 +Pt 1.45165468 2.41936467 14.93430936 +Pt 4.2371108 2.41390542 14.94589088 +Pt 7.04646899 2.37469941 15.03192678 +Pt 2.85506989 4.87065873 14.92966282 +Pt 5.6701499 4.88028838 14.93162008 +Pt 8.51127388 4.90621656 14.89236623 +O 6.97158334 3.51294178 17.80529233 +N 7.42441911 2.47405307 17.05318943 +H 7.27753921 1.63933874 17.63025002 +H 6.89963205 4.2662706 17.16675254 +O 9.53607114 1.17544704 17.96415458 +O 9.24831738 2.38416136 17.28810466 +H 9.70055124 0.54599863 17.21672543 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2019, +label = "C=CC=[Pt] + NN[Pt] <=> NN=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06967e-14,'m^2/(molecule*s)'), n=0.596219, Ea=(85.734,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00932, dn = +|- 0.00119496, dEa = +|- 0.00752582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *1 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *3 N u0 p1 c0 {10,S} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02080412 1.63368021 12.66481222 +Pt 2.82705954 1.6384127 12.5794862 +Pt 5.67546157 1.64662217 12.62753815 +Pt 1.4066066 4.09326899 12.57887391 +Pt 4.24227107 4.09357256 12.5926226 +Pt 7.07198433 4.06828225 12.6267301 +Pt 2.84410697 6.55277717 12.63300872 +Pt 5.63255588 6.56113001 12.64169812 +Pt 8.48392361 6.54179679 12.56995837 +Pt -0.01942341 0.0111271 15.09866361 +Pt 2.84225763 0.01419489 14.91404043 +Pt 5.61959284 -0.00521033 14.89986491 +Pt 1.43621338 2.48388861 14.89745815 +Pt 4.2220418 2.46335948 14.9061896 +Pt 7.06917406 2.49246644 15.11370952 +Pt 2.81213648 4.89831312 14.92259519 +Pt 5.65506273 4.90916731 14.90885387 +Pt 8.49601687 4.93563809 14.91530051 +C 5.99912977 2.31334959 17.9495132 +C 5.84466195 2.94803139 19.13559106 +C 7.15905249 2.48432091 17.10514786 +H 5.21199727 1.64913641 17.60043155 +H 4.9566527 2.80182772 19.7391229 +H 6.59049101 3.64143412 19.50968601 +H 7.92903371 3.14304648 17.52273461 +N -0.69224408 -0.74081189 17.83811714 +N -0.05766429 0.1957455 17.12113975 +H -1.15392757 -1.50426904 17.33654279 +H -1.10130919 -0.44105876 18.71769928 +H -0.5117445 1.24161671 17.30636172 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2020, +label = "CO[Pt] + C=[Pt] <=> C[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.22694e-10,'m^2/(molecule*s)'), n=0.186722, Ea=(76.0249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00305, dn = +|- 0.000392947, dEa = +|- 0.00247477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01253009 1.6409455 12.61793267 +Pt 2.83272171 1.62678182 12.57043079 +Pt 5.67660897 1.63322522 12.61768962 +Pt 1.41238103 4.0813608 12.57785806 +Pt 4.25695812 4.08558722 12.61927956 +Pt 7.05557285 4.06112337 12.69288651 +Pt 2.83901161 6.53430189 12.59323095 +Pt 5.66719573 6.51387008 12.62993698 +Pt 8.49356324 6.52817192 12.58092355 +Pt 0.01494231 -0.00042894 14.92543839 +Pt 2.85249822 0.01617747 14.91849942 +Pt 5.65051407 -0.02874658 14.90567673 +Pt 1.46063163 2.45546845 14.90566683 +Pt 4.23339301 2.43281366 14.89676851 +Pt 7.11282599 2.44588728 15.06894167 +Pt 2.81694214 4.9007858 14.90272786 +Pt 5.65808247 4.9350379 15.04578858 +Pt 8.52406246 4.91605092 14.91466323 +O 5.3847433 4.91301703 17.08619287 +C 6.42883384 4.56364447 17.90182539 +H 7.36174642 5.12184014 17.73163615 +H 6.10308014 4.64844822 18.94742472 +H 6.73124799 3.46737553 17.73776703 +C 7.19732737 1.94722586 16.92735866 +H 6.35375436 1.47467147 17.4284302 +H 8.14544909 1.91213872 17.46187767 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2021, +label = "O=CC=[Pt] + CC#[Pt] <=> CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000780462,'m^2/(molecule*s)'), n=-0.319189, Ea=(258.499,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0411, dn = +|- 0.00518921, dEa = +|- 0.0326815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04310559 1.62069931 12.64293679 +Pt 2.79944258 1.61106574 12.57210271 +Pt 5.65530109 1.61922318 12.63582159 +Pt 1.40403593 4.06555002 12.58071794 +Pt 4.23679393 4.09131312 12.5908299 +Pt 7.05608204 4.07563646 12.60332691 +Pt 2.78446688 6.54730309 12.65899062 +Pt 5.63726274 6.49542556 12.63258218 +Pt 8.50494592 6.55308648 12.63896952 +Pt 0.02208012 -0.03657384 14.94825217 +Pt 2.76740223 -0.02302726 14.92845475 +Pt 5.64738616 -0.05208491 15.09766304 +Pt 1.39812257 2.41969192 14.93077134 +Pt 4.14298015 2.4394768 14.85898363 +Pt 7.11590228 2.48344753 15.04662939 +Pt 2.82453691 4.84684251 14.91755079 +Pt 5.63601514 4.8708811 15.09665837 +Pt 8.50428831 4.87919588 14.87220652 +O 4.5254005 3.3188837 18.26662706 +C 5.22191256 2.86023183 17.38723789 +C 6.27462875 3.55237508 16.5749465 +H 5.25484436 1.68202577 17.22274699 +H 6.96945608 4.0847374 17.23627563 +C 5.64467044 -0.47794434 18.22547163 +C 5.60396164 0.11828828 16.89356541 +H 4.6270334 -0.50749415 18.63746731 +H 6.03905145 -1.49891865 18.15673365 +H 6.26711175 0.1128935 18.90639629 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2022, +label = "NO[Pt] + C#[Pt] <=> C$[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000458308,'m^2/(molecule*s)'), n=-0.363388, Ea=(107.919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0388, dn = +|- 0.00490375, dEa = +|- 0.0308837 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02254784 1.61632058 12.61667435 +Pt 2.81570556 1.61444491 12.59042219 +Pt 5.65278563 1.61487566 12.62099684 +Pt 1.39775575 4.06925976 12.59658866 +Pt 4.23415227 4.07100896 12.59498261 +Pt 7.06123708 4.05859033 12.61662249 +Pt 2.81504414 6.5286726 12.62593087 +Pt 5.63316146 6.52848237 12.61815946 +Pt 8.49318996 6.52704913 12.62655541 +Pt 0.02364872 -0.07926254 15.04867837 +Pt 2.80310739 -0.04559333 14.93189333 +Pt 5.58199444 -0.08156172 15.06728604 +Pt 1.41908357 2.41904268 14.91974477 +Pt 4.19341885 2.41959167 14.91425456 +Pt 7.06325088 2.46214812 15.05406782 +Pt 2.80882791 4.81959634 14.91910786 +Pt 5.63884453 4.85695537 14.93667532 +Pt 8.46778166 4.86178274 14.93579556 +O 7.32092032 1.33915658 18.50615581 +N 7.9502768 2.50414656 18.36610606 +H 7.41011386 3.31357596 18.65833876 +H 8.92794091 2.48712526 18.64986259 +C 7.04679443 0.76084801 16.06389126 +H 7.11046358 0.90220564 17.31135339 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2023, +label = "C=[Pt] + C$[Pt] <=> C#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.22643e-08,'m^2/(molecule*s)'), n=0.753824, Ea=(178.264,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0408, dn = +|- 0.00515232, dEa = +|- 0.0324492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} +5 *1 C u0 p0 c0 {6,Q} +6 *2 X u0 p0 c0 {5,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *3 C u0 p0 c0 {5,S} {6,T} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02603346 1.6646672 12.64682476 +Pt 2.83072743 1.60595754 12.63935034 +Pt 5.68196519 1.65762917 12.62858632 +Pt 1.41965094 4.08691462 12.59672401 +Pt 4.25186608 4.09008186 12.60004674 +Pt 7.08530591 4.10024773 12.60631425 +Pt 2.83380262 6.54799826 12.58862666 +Pt 5.66358884 6.54557085 12.64044003 +Pt 8.49332048 6.56418749 12.60801155 +Pt -0.01341275 0.05412105 14.91887604 +Pt 2.84965635 0.05634163 15.15757924 +Pt 5.71909042 0.04717569 14.91947447 +Pt 1.45584421 2.45625145 14.95269253 +Pt 4.22655079 2.43935957 14.94861353 +Pt 7.14940319 2.48789095 15.14310432 +Pt 2.8457732 4.92951575 14.91131398 +Pt 5.57606928 4.91871478 14.97459784 +Pt 8.6345518 4.91492584 14.92801971 +C 6.17303822 3.59139293 16.45287599 +H 5.57508978 3.33691646 17.33240459 +H 6.97881951 4.63414423 16.9259729 +C 7.20998976 5.62959114 16.04461126 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2024, +label = "[Pt]N=N + vacantX <=> N#N + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000656149,'m^2/(molecule*s)'), n=0.457361, Ea=(-147.28,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06502, dn = +|- 0.00811651, dEa = +|- 0.0511176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 N u0 p1 c0 {2,D} {5,S} +2 *4 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 N u0 p1 c0 {4,T} +4 *4 N u0 p1 c0 {3,T} +5 *5 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00078358 1.63564729 12.59263849 +Pt 2.84063548 1.64054225 12.61964098 +Pt 5.64897557 1.64056024 12.61850672 +Pt 1.41459801 4.08607199 12.59918022 +Pt 4.24504408 4.07354127 12.62045138 +Pt 7.07552936 4.08757039 12.59732314 +Pt 2.82809791 6.53711862 12.59458654 +Pt 5.66214442 6.53730594 12.5940392 +Pt 8.49155782 6.53919105 12.5981105 +Pt -0.00374777 -0.00127142 14.92210689 +Pt 2.82298683 -0.00433965 14.92402066 +Pt 5.66348315 -0.00465135 14.92302789 +Pt 1.40738143 2.44873027 14.92335439 +Pt 4.24400169 2.45062929 15.05839446 +Pt 7.08039177 2.44972784 14.9148326 +Pt 2.82752621 4.90867004 14.92515068 +Pt 5.65907005 4.90937299 14.9244437 +Pt 8.49056251 4.90352782 14.92191341 +N 6.4797262 1.57334565 18.92667709 +N 7.33854497 2.15380229 18.53538409 +H 4.24014495 2.4462361 16.61557076 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2025, +label = "[Pt]=CCC#[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.03903e-08,'m^2/(molecule*s)'), n=0.761863, Ea=(108.065,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03905, dn = +|- 0.00493578, dEa = +|- 0.0310854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0370356 1.65894352 12.63098993 +Pt 2.77757481 1.61899602 12.53828415 +Pt 5.69268417 1.63073444 12.58128964 +Pt 1.44032853 4.12719165 12.61565087 +Pt 4.24233503 4.15420755 12.57303056 +Pt 7.07224469 4.10943598 12.64465127 +Pt 2.81836697 6.53787949 12.73230478 +Pt 5.67647511 6.52583769 12.72661863 +Pt 8.49963669 6.57120039 12.6004991 +Pt 0.02784723 0.07323973 14.98404755 +Pt 2.78746686 0.03868964 14.97572614 +Pt 5.77334709 0.01509245 14.99980838 +Pt 1.3827594 2.50454678 14.88916247 +Pt 4.19856953 2.55133795 14.64985063 +Pt 7.11811504 2.4972506 15.12195621 +Pt 2.84121738 4.98114971 15.3145231 +Pt 5.80038044 4.95663938 15.2697413 +Pt 8.57980423 4.96426936 14.8888891 +C 4.9824765 3.24880015 17.24498882 +C 6.36268597 3.47929562 16.7485818 +C 4.23637425 3.89125892 16.15291841 +H 4.75078883 3.47135225 18.28879994 +H 4.66090654 1.91060379 16.99419763 +H 7.13363799 3.74195797 17.47333922 +O 4.36775675 0.88977526 16.32344279 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2026, +label = "OC[Pt] + [Pt]N=C <=> OC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96679e-15,'m^2/(molecule*s)'), n=2.63488, Ea=(73.3821,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01389, dn = +|- 0.00177745, dEa = +|- 0.0111943 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00396067 1.63819285 12.57999969 +Pt 2.82201744 1.60926502 12.6332426 +Pt 5.65459453 1.63851741 12.58931925 +Pt 1.4149014 4.08464857 12.5722496 +Pt 4.26176428 4.10762504 12.63429875 +Pt 7.05733207 4.09694955 12.61979487 +Pt 2.82210401 6.53769761 12.58001807 +Pt 5.66965905 6.52960805 12.65043271 +Pt 8.4737151 6.5474777 12.61845086 +Pt -0.04345553 0.00968346 14.89049187 +Pt 2.822533 0.06643254 15.03406403 +Pt 5.66314461 0.00885036 14.90955582 +Pt 1.36802588 2.48835234 14.92127611 +Pt 4.22126919 2.46515287 14.90756456 +Pt 7.06419592 2.44111733 14.91313351 +Pt 2.76894112 4.9122856 14.92559821 +Pt 5.58099821 4.85990836 15.09788653 +Pt 8.4822261 4.89521204 14.89465799 +O 6.09207822 3.84270827 17.84793832 +C 5.58567166 4.90448449 17.1483848 +H 4.6276729 5.16849851 17.60977158 +H 6.34583599 5.99901348 17.18572503 +H 6.89844016 3.52437985 17.39675626 +N 2.71612547 -0.19877857 17.02828839 +C 3.04403661 0.53586927 18.0102888 +H 3.52043999 1.50709782 17.869254 +H 2.85890307 0.18748837 19.02744845 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2027, +label = "C=C=C[Pt] + [Pt]C=N <=> C=C=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10725e-14,'m^2/(molecule*s)'), n=1.36951, Ea=(193.096,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04336, dn = +|- 0.0054688, dEa = +|- 0.0344423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00588543 1.64924412 12.602212 +Pt 2.86443643 1.66485088 12.64929527 +Pt 5.68962489 1.65473056 12.68199737 +Pt 1.38618035 4.05584711 12.66717696 +Pt 4.24061584 4.07691565 12.59311134 +Pt 7.08333572 4.05583015 12.6690009 +Pt 2.8148196 6.52580508 12.54575973 +Pt 5.68329966 6.52250048 12.56962831 +Pt 8.5066176 6.48193294 12.61926956 +Pt -0.0053514 -0.0351288 14.79486852 +Pt 2.86492428 0.03806455 14.88989899 +Pt 5.65590444 -0.03078999 14.90406527 +Pt 1.51855054 2.44396772 15.03033351 +Pt 4.28487916 2.44507835 15.10394763 +Pt 7.23665965 2.24115521 15.29272625 +Pt 2.79195476 4.93021192 14.87891627 +Pt 5.58648371 5.02167124 14.87412023 +Pt 8.44384512 4.96569006 15.13543374 +C 4.85632106 3.07800386 17.06481043 +C 5.92638169 3.8753536 16.49288788 +C 7.2902638 4.0985651 16.50492119 +H 5.15679909 2.23539002 17.68808939 +H 4.02336457 3.64568265 17.47628923 +H 7.90657211 3.23330966 17.4635029 +N 9.5916491 2.09431409 17.00672247 +C 8.25663961 2.06693145 17.18333985 +H 7.81101405 1.36541853 17.89372255 +H 10.12365008 1.35559227 17.4611467 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2028, +label = "OO[Pt] + N[Pt] <=> N=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.75509e-13,'m^2/(molecule*s)'), n=1.53558, Ea=(73.717,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01178, dn = +|- 0.00150915, dEa = +|- 0.00950461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00859171 1.64671813 12.58617286 +Pt 2.78607199 1.62239742 12.55607549 +Pt 5.64659977 1.66092423 12.59636542 +Pt 1.40174978 4.11105803 12.59335878 +Pt 4.22548127 4.12905159 12.57672437 +Pt 7.08706933 4.10350881 12.63493745 +Pt 2.79816099 6.5787966 12.63117058 +Pt 5.66338082 6.50190852 12.6431936 +Pt 8.51876909 6.59023569 12.67371005 +Pt -0.00194359 0.02020581 14.9039229 +Pt 2.7576381 0.05468563 14.96735644 +Pt 5.54708191 0.17123469 15.17085488 +Pt 1.36926513 2.51912958 14.92761111 +Pt 4.07030375 2.53083315 14.78978864 +Pt 7.12261698 2.500243 14.89916318 +Pt 2.75019975 4.99995545 14.92422303 +Pt 5.60347776 4.92153062 15.03209437 +Pt 8.47405711 5.01013371 14.94539329 +O 6.35762583 4.39091999 18.13545368 +O 5.40659919 3.93295446 17.09827704 +H 5.78163814 5.01448595 18.61101036 +N 6.24413601 1.6183919 16.51872877 +H 6.91743663 1.17590762 17.15059572 +H 5.72967236 2.80243188 16.94943674 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2029, +label = "[Pt]=CCC=[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.74876e-11,'m^2/(molecule*s)'), n=1.85652, Ea=(176.677,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05487, dn = +|- 0.00688272, dEa = +|- 0.0433472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {12,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0101679 1.62401877 12.66042404 +Pt 2.82135206 1.62889069 12.607994 +Pt 5.6867187 1.61968889 12.63626647 +Pt 1.41033856 4.04127521 12.61603459 +Pt 4.2548303 4.0725982 12.56401506 +Pt 7.08473818 4.0804151 12.58392647 +Pt 2.83958072 6.53151619 12.64110753 +Pt 5.64515551 6.55535366 12.6276559 +Pt 8.50274179 6.57176818 12.65679748 +Pt -0.04329152 -0.17310521 15.12925145 +Pt 2.84777452 -0.05195879 14.98215283 +Pt 5.67503136 -0.061451 15.11746118 +Pt 1.43347228 2.44580067 15.07313059 +Pt 4.2584022 2.41289232 14.89168631 +Pt 7.04766451 2.51179788 14.97948764 +Pt 2.82546052 4.78664423 14.86892154 +Pt 5.66299583 4.86255143 14.88258119 +Pt 8.51139857 4.89883037 14.90872618 +C 7.28002258 1.14353482 17.48243795 +C 7.10322384 2.41071401 16.9184633 +C 7.02352829 -0.0815532 16.67106921 +H 7.22535305 1.04211496 18.57065365 +H 8.65789154 1.17689055 17.09730708 +H 7.15968804 3.29850026 17.54500842 +H 6.98823126 -0.99183881 17.27044007 +C 2.14981076 0.46470421 17.52769786 +C 3.04151892 1.22749516 18.19916325 +C 1.3632518 0.87228902 16.34957808 +H 1.90210276 -0.5248567 17.90955482 +H 3.29891605 2.22753794 17.87068824 +H 3.54057438 0.83542325 19.07670772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2030, +label = "OO[Pt] + vacantX <=> O=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2109e-14,'m^2/(molecule*s)'), n=1.66671, Ea=(56.5515,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0151, dn = +|- 0.0019313, dEa = +|- 0.0121633 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *4 O u0 p2 c0 {1,S} {3,S} +3 *2 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {4,D} +4 *4 O u0 p2 c0 {3,D} +5 *5 X u0 p0 c0 + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0226287 1.58253716 12.58667315 +Pt 2.84143525 1.60461093 12.58207362 +Pt 5.67100672 1.58681132 12.58692699 +Pt 1.40297207 4.05832117 12.65129231 +Pt 4.27939045 4.05761234 12.63548881 +Pt 7.08944873 4.03510919 12.59375646 +Pt 2.84752022 6.49178045 12.59735063 +Pt 5.68782622 6.48603765 12.6291519 +Pt 8.50414939 6.4976521 12.60660419 +Pt 0.03616477 -0.10392682 14.92575393 +Pt 2.88698185 -0.03940789 14.95806806 +Pt 5.71495956 -0.10264056 14.91553536 +Pt 1.46446849 2.33365604 14.94474516 +Pt 4.27552132 2.34127737 14.9252166 +Pt 7.12547724 2.29957978 14.88595752 +Pt 2.86504818 4.79831073 14.94477449 +Pt 5.67579155 4.77250071 14.97928895 +Pt 8.55405916 4.76616194 14.97985695 +O 7.62466604 5.19780245 16.96520055 +O 6.33109059 4.7072287 16.93107898 +H 7.45203648 6.5589889 16.40491992 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2031, +label = "CCC[Pt] + ON=[Pt] <=> CCC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17322e-16,'m^2/(molecule*s)'), n=2.56881, Ea=(119.102,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0195, dn = +|- 0.00248841, dEa = +|- 0.015672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00219008 1.59327054 12.6272525 +Pt 2.82463047 1.61269794 12.57970033 +Pt 5.6602165 1.60848582 12.58836207 +Pt 1.40771109 4.0660882 12.57138 +Pt 4.26085364 4.0727068 12.63527056 +Pt 7.04677569 4.08119248 12.6335739 +Pt 2.8482126 6.52386194 12.63782616 +Pt 5.64106309 6.50303849 12.66438061 +Pt 8.48865332 6.51168034 12.57936576 +Pt -0.00764137 -0.07528714 15.07942945 +Pt 2.84666688 -0.04274798 14.89489156 +Pt 5.63198296 -0.05716094 14.90829211 +Pt 1.4195236 2.40623351 14.92671808 +Pt 4.22887669 2.38459242 14.90450008 +Pt 7.06591169 2.40661435 14.89827807 +Pt 2.7889998 4.82138157 14.9056898 +Pt 5.67071252 4.83641845 15.16730791 +Pt 8.5020741 4.84379748 14.91918716 +C 5.007535 4.01171182 18.08714901 +C 6.02695576 2.93280171 18.50974018 +C 5.61683008 5.02327462 17.14834781 +H 4.1224654 3.54610898 17.64627394 +H 4.67698822 4.54670581 18.98987258 +H 6.34671615 2.33978402 17.65000021 +H 5.56498729 2.26259497 19.23890734 +H 6.91195523 3.38109657 18.96687047 +H 6.50774348 5.52330431 17.5492814 +H 4.77227002 6.09881887 17.27309738 +O 4.97115727 8.108756 17.74819532 +N 4.23300708 7.16797833 17.07961871 +H 5.35918853 8.73065657 17.07141896 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2032, +label = "NC[Pt] + N[Pt] <=> C=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37544e-13,'m^2/(molecule*s)'), n=1.7477, Ea=(323.862,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07689, dn = +|- 0.00954389, dEa = +|- 0.0601072 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00841472 1.66013906 12.56754187 +Pt 2.83367569 1.64488162 12.58708545 +Pt 5.66437974 1.61748443 12.65211618 +Pt 1.39520011 4.09280699 12.56551336 +Pt 4.28152762 4.09167049 12.61152689 +Pt 7.04612017 4.11513673 12.65638854 +Pt 2.81855253 6.55432754 12.60605269 +Pt 5.68362626 6.52019087 12.60930433 +Pt 8.51953704 6.56078117 12.64942085 +Pt 0.04986235 0.05684035 14.81896827 +Pt 2.84260786 0.0269731 14.91939061 +Pt 5.68862607 0.00223359 15.121748 +Pt 1.4257543 2.46335043 14.91858633 +Pt 4.24657469 2.45835705 14.92857644 +Pt 7.10077352 2.47836068 14.92839328 +Pt 2.8224386 4.85537533 14.82047122 +Pt 5.66613617 4.92382579 15.24901521 +Pt 8.50145254 4.8973525 14.9265089 +N 3.54695905 6.22362318 17.65036641 +C 5.50831346 5.07262472 17.17620864 +H 6.10180382 5.81413674 17.70404154 +H 5.16670771 4.21725431 17.75262979 +H 3.97281907 6.94015609 17.04895691 +H 3.19650029 5.53174337 16.97928878 +N 6.01687962 -0.17065081 17.1456647 +H 5.34672544 -0.75286934 17.64549799 +H 6.11769149 0.71079528 17.64682858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2033, +label = "OCO[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.74485e-13,'m^2/(molecule*s)'), n=1.38667, Ea=(72.8481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00719, dn = +|- 0.000922563, dEa = +|- 0.00581028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00177965 1.63226325 12.60729547 +Pt 2.79867162 1.64790022 12.61041043 +Pt 5.65138907 1.64506533 12.60426409 +Pt 1.40888908 4.07102377 12.61236559 +Pt 4.24835565 4.10093239 12.64283308 +Pt 7.04813817 4.07515096 12.63978504 +Pt 2.82563258 6.5415616 12.60092075 +Pt 5.64135154 6.52079668 12.63831971 +Pt 8.47492005 6.54010398 12.56330551 +Pt -0.02924508 0.01097539 14.9693008 +Pt 2.8180858 0.01929292 14.90517019 +Pt 5.60859128 -0.0091879 14.8965726 +Pt 1.41475675 2.48703962 15.09319472 +Pt 4.19131685 2.43587029 14.92024576 +Pt 7.04244313 2.42534117 14.96055617 +Pt 2.79865819 4.92563229 14.92720909 +Pt 5.62877449 4.90873803 15.04250192 +Pt 8.49213893 4.94733259 14.88265723 +O 5.98438659 4.15389704 19.24537955 +O 5.93853417 4.96848821 17.11105042 +C 5.90374431 3.86035044 17.88422406 +H 5.03939998 3.19371525 17.73085223 +H 6.82334276 3.16068131 17.59243431 +H 6.55817018 4.92967209 19.35241103 +O 9.72599361 2.7317623 17.98041402 +C 7.75090837 1.9763201 16.75331743 +C 9.13161597 2.43675974 16.9751297 +H 7.35893733 1.21138728 17.42515505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2034, +label = "ON[Pt] + O[Pt] <=> ONO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.57139e-18,'m^2/(molecule*s)'), n=1.72741, Ea=(53.7792,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05572, dn = +|- 0.00698637, dEa = +|- 0.044 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *2 N u0 p1 c0 {4,S} {6,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00349624 1.60654454 12.61310611 +Pt 2.81453314 1.61774011 12.63287279 +Pt 5.70003025 1.61892093 12.65947615 +Pt 1.42249714 4.05459178 12.59493814 +Pt 4.25448156 4.04930626 12.60028667 +Pt 7.08150459 4.05032208 12.60471357 +Pt 2.83249945 6.5041273 12.59112206 +Pt 5.67350566 6.50498093 12.5838089 +Pt 8.49947301 6.53617679 12.567648 +Pt 0.01040853 -0.13251488 14.89776465 +Pt 2.84420909 -0.10959811 14.94071089 +Pt 5.64857975 -0.1218188 14.94580285 +Pt 1.45951242 2.33487201 14.95518374 +Pt 4.23747177 2.36387184 14.94873251 +Pt 7.02726082 2.3238619 14.99320925 +Pt 2.84616518 4.81704041 14.92644054 +Pt 5.65968426 4.83035777 14.93948439 +Pt 8.50091675 4.86669246 14.86221591 +O 6.94524828 3.45308349 17.79454593 +N 7.49283221 2.4683743 17.01748212 +H 7.43725463 1.61862567 17.58395806 +H 6.70807834 4.1640738 17.13877792 +O 9.24853096 2.52466403 17.15707352 +H 9.36016526 3.48705862 17.29575219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2035, +label = "OCO[Pt] + CC(=O)[Pt] <=> O=C=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48937e-14,'m^2/(molecule*s)'), n=0.633085, Ea=(170.126,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11072, dn = +|- 0.0135295, dEa = +|- 0.0852082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {13,D} +13 *4 C u0 p0 c0 {12,D} {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00979322 1.62054662 12.60502994 +Pt 2.83418475 1.62618986 12.56337568 +Pt 5.64142908 1.62446065 12.56491861 +Pt 1.4036892 4.11987135 12.59265029 +Pt 4.238312 4.09524628 12.5822179 +Pt 7.07612282 4.11979071 12.59700251 +Pt 2.84654573 6.56454029 12.65296413 +Pt 5.62739206 6.5650463 12.64916534 +Pt 8.48431046 6.51076734 12.64934471 +Pt -0.03174533 0.02846693 15.20543148 +Pt 2.82023965 0.0354846 14.92437924 +Pt 5.62503252 0.03228464 14.93173422 +Pt 1.44874077 2.48028029 14.80927565 +Pt 4.22441256 2.47540256 14.91302863 +Pt 6.99956554 2.47954362 14.81514957 +Pt 2.82214691 4.92248996 14.92221857 +Pt 5.62291718 4.92364981 14.91613574 +Pt 8.46228414 4.91177242 15.07020409 +O 8.46361832 5.59942563 19.24504687 +O 8.5742375 4.53896868 17.17362768 +C 7.77777373 5.34226452 18.03578395 +H 6.80789207 4.85562946 18.21847028 +H 7.61581295 6.3213004 17.57466049 +H 8.44457558 4.80602555 19.79717413 +O -0.01324988 -0.572904 18.12828033 +C 0.0009381 2.37243114 17.72486416 +C -0.03685579 0.09597619 17.17112672 +H 0.02934892 2.33546316 18.80857702 +H 0.93143093 2.3910066 17.18278925 +H -0.95119369 2.41981928 17.22361896 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2036, +label = "C=C=C[Pt] + C$[Pt] <=> C=C=C=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11384e-13,'m^2/(molecule*s)'), n=1.68517, Ea=(140.41,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02431, dn = +|- 0.00309428, dEa = +|- 0.0194877 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,Q} +9 *2 X u0 p0 c0 {8,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01888818 1.62615132 12.62718909 +Pt 2.83371249 1.61298244 12.62381205 +Pt 5.67015739 1.60629316 12.59857714 +Pt 1.42318953 4.07298882 12.58262496 +Pt 4.27223375 4.08049151 12.61263401 +Pt 7.0722788 4.05728995 12.63725363 +Pt 2.84064857 6.52482868 12.60540224 +Pt 5.70143455 6.50866276 12.68423145 +Pt 8.48571918 6.52100087 12.61815868 +Pt 0.02497641 -0.03831762 14.95172984 +Pt 2.83179384 -0.0184068 15.1602442 +Pt 5.71796187 -0.13934934 14.98434062 +Pt 1.39509756 2.42435049 14.91336402 +Pt 4.22863693 2.47087451 14.93739241 +Pt 7.11159621 2.33387839 15.05159852 +Pt 2.83671814 4.85852844 14.90438877 +Pt 5.67998777 4.97467571 15.1164951 +Pt 8.50463002 4.80926047 14.90490967 +C 5.81056141 4.63066082 18.2081607 +C 5.74070657 4.08310829 16.98703706 +C 5.74787171 2.77883719 16.45885198 +H 5.86378305 3.99125314 19.08424145 +H 5.82727792 5.7016447 18.35836462 +H 5.09233176 1.58857096 16.94798203 +C 4.40007668 0.76046268 16.12070747 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2037, +label = "CN=[Pt] + C$[Pt] <=> C#[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.85055e-09,'m^2/(molecule*s)'), n=0.788104, Ea=(146.019,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03363, dn = +|- 0.00426179, dEa = +|- 0.0268406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 C u0 p0 c0 {8,Q} +8 *6 X u0 p0 c0 {7,Q} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01415706 1.64589619 12.63539951 +Pt 2.83709039 1.63101902 12.61885537 +Pt 5.67928297 1.63826203 12.5950897 +Pt 1.4217354 4.09729737 12.57717524 +Pt 4.27093338 4.10769533 12.60344806 +Pt 7.07881193 4.09643407 12.62149288 +Pt 2.841303 6.55496183 12.60853317 +Pt 5.70671839 6.52913926 12.68511289 +Pt 8.4986184 6.55560051 12.62671678 +Pt 0.0537041 -0.00551791 14.9474 +Pt 2.82624722 -0.01968157 15.1753929 +Pt 5.75750281 -0.02890576 15.01849121 +Pt 1.41396765 2.47525765 14.90093252 +Pt 4.17825992 2.47432 14.89299851 +Pt 7.19623286 2.42073192 15.00782442 +Pt 2.83156089 4.92823442 14.89731703 +Pt 5.6733522 4.98209877 15.11405672 +Pt 8.53753464 4.8952586 14.90559892 +N 5.72562083 3.17026147 16.17654797 +C 5.48278648 2.75570588 17.4722523 +H 6.36020289 2.55594839 18.08892814 +H 4.66316591 3.27047623 17.97534899 +H 4.88203041 1.51812204 17.19541079 +C 4.36329886 0.82359173 16.10325775 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2038, +label = "C[Pt] + C#[Pt] <=> C$[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92825e-12,'m^2/(molecule*s)'), n=1.63138, Ea=(206.531,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0949, dn = +|- 0.0116809, dEa = +|- 0.073566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00952422 1.63016851 12.62294085 +Pt 2.82818267 1.62999941 12.5953352 +Pt 5.66571301 1.629816 12.6258156 +Pt 1.41046998 4.08504929 12.59429568 +Pt 4.24589074 4.08472496 12.59469343 +Pt 7.07502045 4.07424023 12.6107891 +Pt 2.82744932 6.5402162 12.61919017 +Pt 5.64948594 6.54338989 12.61434793 +Pt 8.50203134 6.54456453 12.61630247 +Pt 0.04653863 -0.03379502 15.04035931 +Pt 2.82539049 -0.00471371 14.93294124 +Pt 5.60430355 -0.03228623 15.05107695 +Pt 1.43700304 2.46324855 14.92202629 +Pt 4.21225459 2.46359048 14.9234367 +Pt 7.07200993 2.50179035 15.04575163 +Pt 2.82482009 4.86734244 14.92001193 +Pt 5.65734678 4.89893295 14.92700229 +Pt 8.4876405 4.89967512 14.92712682 +C 7.32384437 2.39185549 18.52191664 +H 6.94621177 3.28878546 18.0555941 +H 6.66782227 1.80517564 19.1492129 +H 8.39008352 2.22132939 18.55332055 +C -1.41590544 0.80188772 16.09893145 +H -1.40037082 0.86391712 17.21504803 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2039, +label = "[Pt]#CCC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86517e-13,'m^2/(molecule*s)'), n=1.32054, Ea=(40.5481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02332, dn = +|- 0.00296946, dEa = +|- 0.0187016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0143896 1.59960163 12.64714407 +Pt 2.85907456 1.61750713 12.61488923 +Pt 5.67952987 1.61808151 12.6790012 +Pt 1.39898824 4.05122957 12.56025506 +Pt 4.26323037 4.05708625 12.59602439 +Pt 7.06832637 4.06860306 12.61788212 +Pt 2.83135998 6.53278172 12.62350725 +Pt 5.64970694 6.52262663 12.65435724 +Pt 8.52778449 6.55347992 12.63693851 +Pt -0.03742015 -0.11731937 15.1356544 +Pt 2.82003303 -0.05914782 14.94085431 +Pt 5.69728919 -0.09623968 15.16746024 +Pt 1.43559476 2.36466942 14.89502191 +Pt 4.19483119 2.33346334 15.06951112 +Pt 7.1539314 2.47010346 15.06806961 +Pt 2.79357599 4.77633143 14.82808688 +Pt 5.64104022 4.93715176 15.04302367 +Pt 8.52267801 4.90189994 14.88970349 +C 6.00569336 3.04670238 17.53850158 +C 5.46762835 3.34061095 16.16462632 +C 7.27801414 2.38303073 17.04290061 +H 5.37029227 2.39476439 18.14860427 +H 6.25432561 3.94851673 18.11333153 +C 7.0350814 -1.17651391 17.79628763 +C 7.08163783 -0.17676381 16.66919062 +H 6.15928139 -0.97499804 18.42581519 +H 6.96662058 -2.21068808 17.44329506 +H 7.93194562 -1.07347041 18.4191049 +H 7.2489134 0.89143161 17.17441925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2040, +label = "C=C=C[Pt] + NN[Pt] <=> NNC=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66314e-19,'m^2/(molecule*s)'), n=1.94741, Ea=(31.1145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03361, dn = +|- 0.00425898, dEa = +|- 0.026823 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02470685 1.63699083 12.59118267 +Pt 2.84135361 1.64454654 12.64134515 +Pt 5.62862942 1.658328 12.63192337 +Pt 1.39038029 4.08580503 12.57801927 +Pt 4.24029077 4.09531172 12.61723947 +Pt 7.06252853 4.09735702 12.61040531 +Pt 2.80064967 6.56451856 12.59473556 +Pt 5.65918302 6.49182689 12.63116402 +Pt 8.50731693 6.56685433 12.65221089 +Pt -0.00932883 -0.01024292 14.90348399 +Pt 2.75053149 -0.01486628 14.95233981 +Pt 5.59974278 0.02696511 15.03993874 +Pt 1.33918451 2.45123346 14.91246402 +Pt 4.0425211 2.46389644 15.04805014 +Pt 7.13496875 2.42745246 14.92056265 +Pt 2.73815332 4.97097002 14.84768386 +Pt 5.60688396 4.91714645 15.12546856 +Pt 8.45394609 4.92967089 14.92461029 +C 4.00375788 3.18280912 17.15343489 +C 5.27486788 3.45737711 16.59903476 +C 6.45966758 2.69785919 16.75001134 +H 3.9074294 2.38191895 17.8792081 +H 3.26224731 3.96993686 17.22697415 +H 7.09240383 2.70534335 17.6348859 +N 5.048644 0.01349972 18.02631656 +N 5.90376193 0.54667576 17.04900838 +H 5.2770667 -0.95712071 18.24442249 +H 4.09264324 0.0480728 17.6799777 +H 6.8515949 0.25873281 17.29946847 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2041, +label = "OC=[Pt] + C=[Pt] <=> C#[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74922e-13,'m^2/(molecule*s)'), n=1.43796, Ea=(106.673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01666, dn = +|- 0.00212886, dEa = +|- 0.0134075 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00159548 1.65140271 12.63335769 +Pt 2.8439925 1.65182128 12.57278936 +Pt 5.6918824 1.65197573 12.63047001 +Pt 1.4140974 4.11511297 12.63811573 +Pt 4.28418765 4.11356996 12.63836437 +Pt 7.09581281 4.08882275 12.62763904 +Pt 2.84645071 6.54608274 12.60171593 +Pt 5.6765526 6.54454961 12.60488439 +Pt 8.50823359 6.54524918 12.60204357 +Pt 0.02938293 -0.00778959 14.92745564 +Pt 2.86298167 0.04720315 14.92695151 +Pt 5.69402499 -0.00595878 14.92341721 +Pt 1.46558308 2.44481496 14.91931474 +Pt 4.2535539 2.44762835 14.93023268 +Pt 7.11013246 2.38495555 15.07961317 +Pt 2.86449869 4.90131204 14.93844218 +Pt 5.67046094 4.90879215 15.03545091 +Pt 8.55770714 4.9118831 15.03290614 +O 6.07631866 2.28005151 17.84632809 +C 7.11374172 2.68713053 17.08256687 +H 8.05729277 2.53280538 17.61312663 +H 5.2585901 2.27614748 17.30224997 +C 7.12116894 5.19238752 16.38454106 +H 7.1166527 5.84650557 17.26265221 +H 7.11169923 3.99482439 17.01551612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2042, +label = "ON[Pt] + vacantX <=> NO[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.91025e-14,'m^2/(molecule*s)'), n=1.88634, Ea=(66.3587,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02731, dn = +|- 0.00347117, dEa = +|- 0.0218613 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {2,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00122143 1.65469943 12.68076637 +Pt 2.81796137 1.64955636 12.62609635 +Pt 5.68386765 1.64737501 12.61509818 +Pt 1.4258146 4.08301725 12.61555576 +Pt 4.25287834 4.09035193 12.58743369 +Pt 7.07901011 4.07561929 12.62013062 +Pt 2.83939698 6.5463703 12.58154997 +Pt 5.66964819 6.54685218 12.5772711 +Pt 8.50228313 6.54714131 12.56457235 +Pt 0.03113239 -0.0527232 14.91079313 +Pt 2.87082503 -0.01829623 14.90585222 +Pt 5.67691735 -0.01915678 14.91302347 +Pt 1.48627059 2.45109518 15.00258517 +Pt 4.28898649 2.44708565 14.89980499 +Pt 7.10314845 2.42539426 15.03978014 +Pt 2.86934932 4.924136 14.90797225 +Pt 5.67933513 4.92103023 14.90476054 +Pt 8.51776665 4.95191665 14.87898678 +O 9.7850316 2.49529354 16.92472739 +N 7.36811531 2.48005506 16.95797421 +H 6.95392838 1.6627142 17.4245567 +H 8.59554022 2.59222527 17.13399295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2043, +label = "CC(O)=[Pt] + NC=[Pt] <=> NC[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.59224e-12,'m^2/(molecule*s)'), n=1.42909, Ea=(63.491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02087, dn = +|- 0.00266056, dEa = +|- 0.0167561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02089132 1.61174991 12.69012952 +Pt 2.83283808 1.62251287 12.58175428 +Pt 5.69439492 1.63049146 12.6476045 +Pt 1.41624284 4.0672136 12.57772754 +Pt 4.25100474 4.06858139 12.57433496 +Pt 7.09815516 4.03911258 12.61326814 +Pt 2.84941869 6.53933652 12.6263544 +Pt 5.64074672 6.55358174 12.61922411 +Pt 8.50099048 6.52372366 12.57698554 +Pt 0.03428638 -0.08855485 15.12211167 +Pt 2.86970121 -0.0275884 14.9118299 +Pt 5.64305037 -0.03702791 14.92760597 +Pt 1.42633593 2.42103276 14.9099758 +Pt 4.22472179 2.41227374 14.90964563 +Pt 7.04915629 2.44619201 15.20680291 +Pt 2.82146836 4.84310962 14.88565439 +Pt 5.68428081 4.8667391 14.83790829 +Pt 8.51524548 4.89185416 14.91541136 +O 7.74572836 1.81367412 17.91896708 +C 6.24048604 3.58932052 17.92671724 +C 7.0491045 2.5625198 17.16825489 +H 5.19316606 3.50011954 17.63107794 +H 6.35963008 3.44195377 19.002938 +H 6.58213686 4.58620383 17.63528862 +H 8.21195763 0.88021326 17.33141715 +N -0.73365672 -1.26654416 17.76546555 +C 0.14746895 -0.46161744 17.12731573 +H -0.45059521 -1.93193965 18.47172274 +H -1.6993122 -1.30251629 17.46357132 +H 1.14809932 -0.55063846 17.55368685 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2044, +label = "CC(O)=[Pt] + [Pt]C=N <=> N=C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.93262e-07,'m^2/(molecule*s)'), n=0.474828, Ea=(103.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01027, dn = +|- 0.00131698, dEa = +|- 0.00829434 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {12,S} +11 *3 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00575719 1.62441729 12.64971003 +Pt 2.84013627 1.62737316 12.57666439 +Pt 5.69192085 1.63863591 12.63251194 +Pt 1.42964093 4.08636158 12.58189458 +Pt 4.25635894 4.08177181 12.59287334 +Pt 7.08929588 4.05222169 12.63121535 +Pt 2.86452909 6.54245359 12.63534619 +Pt 5.65184087 6.54134661 12.6273578 +Pt 8.50309542 6.53061656 12.56825182 +Pt 0.04466632 -0.05524545 15.09270277 +Pt 2.8769048 -0.01900941 14.90382424 +Pt 5.65563575 -0.03360106 14.89554714 +Pt 1.43658436 2.44820215 14.88399981 +Pt 4.23502669 2.43687602 14.90241051 +Pt 7.05646948 2.45508175 15.14240208 +Pt 2.83764154 4.86972921 14.9250542 +Pt 5.68915155 4.88005055 14.91721034 +Pt 8.51685556 4.89997992 14.90570157 +O 7.89763488 3.29644731 17.76648717 +C 5.93619772 1.88462727 17.98320424 +C 7.13932215 2.31802232 17.1695452 +H 5.17015983 2.66608371 17.95065478 +H 5.50204256 0.96689529 17.58522411 +H 6.23032143 1.71241591 19.02723608 +H 7.74321245 3.2938126 18.72797983 +N 0.60233443 -0.23561745 18.11766951 +C 0.13731295 0.1400081 17.04177404 +H -0.61694365 1.22425348 17.18053938 +H 1.2501901 -1.02281769 18.13341344 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2045, +label = "C=C=C=[Pt] + ON[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22846e-14,'m^2/(molecule*s)'), n=1.59739, Ea=(50.9243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02322, dn = +|- 0.00295689, dEa = +|- 0.0186224 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00587145 1.64673724 12.62697241 +Pt 2.85191426 1.6658167 12.63320193 +Pt 5.6635382 1.64454384 12.61330598 +Pt 1.3987286 4.09056118 12.56773828 +Pt 4.26533745 4.08493162 12.61917392 +Pt 7.06517872 4.13957145 12.58147188 +Pt 2.83245067 6.55109113 12.59528712 +Pt 5.62651444 6.56639091 12.69319023 +Pt 8.50805362 6.58927079 12.65228352 +Pt -0.06135348 0.03633184 15.09094054 +Pt 2.79504679 0.03833701 14.9621987 +Pt 5.61733101 -0.08957992 15.00359847 +Pt 1.410951 2.46460153 14.93065901 +Pt 4.25237861 2.39658026 15.09028283 +Pt 7.07456002 2.56546073 14.89562591 +Pt 2.81730888 4.82424903 14.83893297 +Pt 5.64036139 5.04830185 15.05919738 +Pt 8.49370048 4.91044625 14.90703264 +C 5.60296805 4.81106684 18.14339925 +C 5.63854707 4.22145142 16.93917453 +C 5.71748903 2.90314828 16.44016628 +H 5.58083712 5.88734425 18.26010054 +H 5.60168812 4.20331929 19.04386027 +O 6.86342616 0.89619157 17.64529357 +N 6.96677303 -0.00692924 16.66171136 +H 7.02031512 -0.92689391 17.10854431 +H 6.31123635 1.8596449 17.14734041 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2046, +label = "CC[Pt] + CC=[Pt] <=> CC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04377e-16,'m^2/(molecule*s)'), n=1.71588, Ea=(162.683,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03639, dn = +|- 0.00460535, dEa = +|- 0.0290044 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01563148 1.59811393 12.63568537 +Pt 2.83151064 1.62940652 12.59210624 +Pt 5.66412928 1.64051019 12.57971247 +Pt 1.45297026 4.08671978 12.63894889 +Pt 4.25370886 4.09646968 12.63262415 +Pt 7.09308645 4.07517508 12.58478154 +Pt 2.83793652 6.52968207 12.62072733 +Pt 5.65672524 6.52437811 12.6295211 +Pt 8.48453115 6.52951723 12.58348607 +Pt -0.02327257 0.00527023 15.08192122 +Pt 2.82017932 0.00243382 14.92402626 +Pt 5.59764457 0.02860137 14.87430809 +Pt 1.41445583 2.44471315 14.94339898 +Pt 4.23121119 2.44714143 14.90765176 +Pt 7.08853614 2.42973562 14.91749551 +Pt 2.79318325 4.9101659 15.10138078 +Pt 5.76413424 4.83850334 14.97168517 +Pt 8.50637026 4.89450391 14.92372217 +C 5.1643522 3.63005843 18.26308629 +C 5.78585321 4.85815156 17.6643572 +H 5.43197654 2.73360287 17.70389677 +H 4.07402668 3.68187222 18.31897131 +H 5.53226882 3.51763975 19.29334561 +H 6.79306916 4.73498792 17.27456858 +H 5.71734873 5.77587781 18.24850053 +C 2.95873108 6.534234 17.80005844 +C 3.61425423 6.08395617 16.51812243 +H 3.63460404 7.19465985 18.35576914 +H 2.03544267 7.08388139 17.59965281 +H 2.71502803 5.67391358 18.43330671 +H 4.65698279 5.45956885 16.83420191 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2047, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5726e-13,'m^2/(molecule*s)'), n=1.36669, Ea=(134.299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05416, dn = +|- 0.00679497, dEa = +|- 0.0427945 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02887415 1.62490852 12.62985426 +Pt 2.82076039 1.61114008 12.56164724 +Pt 5.67079636 1.62573768 12.63101326 +Pt 1.40048439 4.0754521 12.6109469 +Pt 4.24075642 4.07578122 12.61379705 +Pt 7.06704023 4.07285118 12.61477019 +Pt 2.8223993 6.51765985 12.59554542 +Pt 5.64914918 6.50741909 12.61555602 +Pt 8.48521699 6.50740559 12.61226258 +Pt -0.02037848 -0.04397736 14.91870868 +Pt 2.80594857 -0.00963805 14.91375188 +Pt 5.63238767 -0.04938246 14.9125535 +Pt 1.43079515 2.4064741 14.90914842 +Pt 4.17489661 2.40703933 14.90866931 +Pt 7.04426693 2.40813531 15.0544613 +Pt 2.80304913 4.86772388 14.9423393 +Pt 5.60368148 4.87591903 15.04776664 +Pt 8.49223992 4.86947192 15.03961458 +C 7.02289201 2.58958524 17.39579109 +C 7.04341577 4.16572133 16.29729578 +H 6.12434558 2.88700345 17.92847444 +H 6.97984765 1.50882964 17.22699092 +H 7.94470142 2.82685125 17.91948835 +H 7.06591202 4.76320842 17.2102779 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2048, +label = "OCO[Pt] + N[Pt] <=> NOCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.68607e-10,'m^2/(molecule*s)'), n=-0.0453409, Ea=(85.482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00943, dn = +|- 0.00120886, dEa = +|- 0.00761339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01480582 1.61029301 12.58409173 +Pt 2.8389881 1.63849112 12.56911395 +Pt 5.66307476 1.61103303 12.586202 +Pt 1.40711329 4.07580906 12.62845113 +Pt 4.28773573 4.08404437 12.67283663 +Pt 7.07824099 4.07315139 12.63015875 +Pt 2.83992441 6.50750486 12.59945592 +Pt 5.66872074 6.50940373 12.6056374 +Pt 8.50222913 6.51309259 12.5922478 +Pt 0.00137165 -0.05928327 14.92706862 +Pt 2.83803461 -0.01933444 14.85541889 +Pt 5.68462814 -0.06651442 14.91699314 +Pt 1.43135944 2.36476253 14.95310949 +Pt 4.23609146 2.34341203 14.94330301 +Pt 7.09715295 2.3316578 14.88744133 +Pt 2.83023988 4.83159405 14.95977918 +Pt 5.62192818 4.78517126 15.02045026 +Pt 8.56148896 4.81531159 14.95185503 +O 8.2184962 3.05146873 18.19278697 +O 7.87801462 5.15021414 17.1288558 +C 8.44401905 4.4355175 18.22741282 +H 8.00406302 4.79565841 19.16230558 +H 9.5102444 4.69917089 18.17743037 +H 8.66409297 2.68079429 17.40533974 +N 6.0893845 4.87278809 16.97958383 +H 6.01196919 4.00216867 17.50610131 +H 5.77120888 5.67492305 17.52143002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2049, +label = "CC#[Pt] + N[Pt] <=> C$[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000344042,'m^2/(molecule*s)'), n=-0.308771, Ea=(316.673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11536, dn = +|- 0.0140664, dEa = +|- 0.0885896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01555732 1.64629529 12.60860038 +Pt 2.82034467 1.64543742 12.60487533 +Pt 5.65074864 1.64738442 12.62127376 +Pt 1.40466667 4.09463311 12.59038624 +Pt 4.23853265 4.10313104 12.60774824 +Pt 7.06344467 4.1014198 12.60896615 +Pt 2.79859126 6.56744692 12.63584245 +Pt 5.64961481 6.52214073 12.61041967 +Pt 8.50317087 6.56726171 12.63438159 +Pt 0.00566577 0.00831122 14.92777988 +Pt 2.77678002 0.00864715 14.92325742 +Pt 5.63582196 0.02131788 15.0738327 +Pt 1.38900003 2.47680846 14.93691885 +Pt 4.11351066 2.44647324 14.97674247 +Pt 7.15565128 2.44308431 14.98928299 +Pt 2.77948975 4.94094922 14.9110385 +Pt 5.63881834 4.96971986 15.09054426 +Pt 8.49741506 4.93900643 14.90825605 +C 5.44172264 2.44360871 18.27661176 +C 5.63183846 3.19100441 15.91828113 +H 5.5584273 3.5079664 18.1442832 +H 4.43269217 2.10567226 18.46014237 +H 6.24851382 1.95513654 18.80158226 +N 5.61335996 0.37069161 17.08399568 +H 4.80089993 -0.06926119 17.51849077 +H 6.4503396 -0.00965917 17.52741416 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2050, +label = "C=CC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17281e-14,'m^2/(molecule*s)'), n=1.83212, Ea=(147.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03352, dn = +|- 0.00424839, dEa = +|- 0.0267562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01259466 1.64616314 12.64145365 +Pt 2.82893453 1.61801556 12.58088783 +Pt 5.6904134 1.64827736 12.61284933 +Pt 1.44657275 4.08545944 12.57231511 +Pt 4.27209126 4.08993773 12.62729365 +Pt 7.0919417 4.0956452 12.62066416 +Pt 2.828152 6.55852085 12.6322958 +Pt 5.69127178 6.51661916 12.66641523 +Pt 8.51856444 6.56428383 12.61106549 +Pt 0.05321158 -0.00249561 14.95548429 +Pt 2.77654204 -0.05379373 15.02129762 +Pt 5.80610887 0.04608866 15.0567463 +Pt 1.47234243 2.47863005 14.90625215 +Pt 4.24955408 2.42846998 14.90960229 +Pt 7.22125592 2.52176569 15.06190635 +Pt 2.89693655 4.91804435 14.92481868 +Pt 5.72179397 4.86612286 15.11633435 +Pt 8.63011242 4.9616278 14.85243214 +C 5.57319399 3.16698114 17.60847944 +C 4.8039481 3.51874032 18.6305575 +C 6.49671892 3.67146491 16.68113778 +H 5.24960118 1.80640084 17.19585215 +H 4.26485617 2.79714545 19.23170259 +H 4.65266695 4.56937714 18.86936314 +H 7.3758773 4.10870262 17.16674002 +C 3.05961768 -0.01449588 18.10141501 +C 3.51134063 0.32556778 16.8853261 +C 4.64649908 1.03542662 16.40800532 +H 3.62987567 0.24752536 18.98854936 +H 2.13881445 -0.56618021 18.23799247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2051, +label = "CC(O)[Pt] + C$[Pt] <=> CC(O)=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89884e-13,'m^2/(molecule*s)'), n=1.47341, Ea=(112.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00859, dn = +|- 0.00110199, dEa = +|- 0.00694033 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00864156 1.65227245 12.64641742 +Pt 2.83940084 1.65545128 12.57833325 +Pt 5.68806047 1.65440415 12.65068657 +Pt 1.42304371 4.10820682 12.58156216 +Pt 4.25708603 4.1058561 12.585976 +Pt 7.0891569 4.07378893 12.64356009 +Pt 2.83938845 6.56974943 12.622975 +Pt 5.65834402 6.5717582 12.61180178 +Pt 8.51889386 6.57606144 12.61174836 +Pt 0.14067421 -0.02434178 15.04046909 +Pt 2.85232658 0.04758743 14.92253153 +Pt 5.56757027 -0.01377686 15.04854265 +Pt 1.46572168 2.50602055 14.89304387 +Pt 4.2407932 2.5087332 14.91427549 +Pt 7.11271452 2.63707593 15.19431827 +Pt 2.85057754 4.91656642 14.90348145 +Pt 5.67875946 4.95588913 14.90544038 +Pt 8.52037061 4.96457777 14.90272993 +O 5.88402276 2.80337774 17.88837857 +C 8.26240696 2.84313783 18.1060362 +C 7.05431955 2.43656632 17.29689419 +H 9.15978184 2.33742808 17.74876384 +H 8.09391386 2.59994222 19.15925312 +H 8.40875413 3.92217428 18.00972006 +H 7.09913722 1.17453258 17.2684615 +H 5.14867022 2.74472805 17.23839879 +C 7.10681762 0.74109563 15.91038724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2052, +label = "[Pt]=CCC=[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12666e-13,'m^2/(molecule*s)'), n=1.4273, Ea=(112.594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01699, dn = +|- 0.00217113, dEa = +|- 0.0136737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {15,D} +10 *1 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {9,D} +16 *2 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04785022 1.61171026 12.55338641 +Pt 2.89530488 1.59446345 12.71533046 +Pt 5.64590794 1.60130251 12.60778804 +Pt 1.37792011 4.07713289 12.63770182 +Pt 4.22428643 4.04678304 12.6010878 +Pt 7.06686725 4.07501669 12.60442572 +Pt 2.83675309 6.52811096 12.57997288 +Pt 5.70549997 6.52663517 12.63363145 +Pt 8.49282861 6.49083993 12.69641654 +Pt 0.01500881 -0.01669167 14.89439911 +Pt 2.8862571 0.04234148 15.17988098 +Pt 5.67855765 -0.04763363 14.94972978 +Pt 1.48831688 2.41518625 14.92379285 +Pt 4.4193667 2.49333263 15.24705901 +Pt 7.14842412 2.31671575 14.80430085 +Pt 2.77440918 4.8952493 14.88769559 +Pt 5.57037275 4.95422523 14.91637881 +Pt 8.41445658 4.79797628 15.11472488 +C 6.58377794 3.81057234 17.47275226 +C 5.31411057 3.88385066 16.61108672 +C 7.84123617 4.51424092 16.97593264 +H 6.34498905 4.21416273 18.47100975 +H 6.8788376 2.76221937 17.65262843 +H 4.45046816 4.1557091 17.22492421 +H 8.65095072 4.50775997 17.7147721 +N 1.7636003 0.03843599 17.9846367 +C 2.90862913 -0.22137546 17.23959517 +H 3.79429143 0.22518021 17.69650795 +H 3.15702143 -1.39051114 17.2166611 +H 1.78896621 0.84600153 18.59193774 +H 0.87797766 -0.07583893 17.50364252 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2053, +label = "N[Pt] + O[Pt] <=> NO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25872e-11,'m^2/(molecule*s)'), n=0.866403, Ea=(111.587,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02159, dn = +|- 0.00275198, dEa = +|- 0.0173319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 N u0 p1 c0 {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *4 X u0 p0 c0 {4,S} +products: +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02150625 1.63711375 12.62648168 +Pt 2.86805714 1.63329582 12.58165682 +Pt 5.69675826 1.63937793 12.60421108 +Pt 1.44697643 4.09558112 12.58940766 +Pt 4.28436477 4.09257696 12.59982465 +Pt 7.11156951 4.05293114 12.66633158 +Pt 2.86667503 6.54024022 12.59528584 +Pt 5.67642477 6.54926057 12.62691878 +Pt 8.50438272 6.52755811 12.56909452 +Pt 0.15274379 -0.00870538 14.94787976 +Pt 2.9457417 0.02802166 14.94043604 +Pt 5.70927548 0.00028878 14.86468116 +Pt 1.55558385 2.49667989 14.89274107 +Pt 4.32250829 2.48068186 14.92374165 +Pt 7.18628864 2.54395729 14.99449263 +Pt 2.92437814 4.9217473 14.92928267 +Pt 5.74996533 4.9371968 14.95282067 +Pt 8.61073584 4.96548627 14.94714627 +N 7.34211221 2.07356389 16.94814091 +H 6.48336361 1.94847414 17.48449598 +H 8.03037398 2.5954436 17.48778855 +O 8.14863015 0.4902791 17.14606685 +H 7.36688881 -0.0918344 17.2424368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2054, +label = "CC[Pt] + O=C[Pt] <=> C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7661e-17,'m^2/(molecule*s)'), n=1.51883, Ea=(305.242,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05229, dn = +|- 0.00656712, dEa = +|- 0.0413596 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00547912 1.63333877 12.59244158 +Pt 2.82425765 1.64436489 12.59952313 +Pt 5.66025068 1.63927561 12.57994046 +Pt 1.433926 4.06519435 12.63159368 +Pt 4.26722562 4.10696508 12.63804247 +Pt 7.06920507 4.11470044 12.61175704 +Pt 2.85297628 6.54880278 12.62343876 +Pt 5.65134798 6.53085067 12.66167678 +Pt 8.50747641 6.53955138 12.56876292 +Pt -0.01112851 0.08793379 15.05669545 +Pt 2.87685039 0.00259483 14.87678439 +Pt 5.66747476 0.01796181 14.91839779 +Pt 1.43182711 2.47527312 15.00905753 +Pt 4.24612148 2.45598929 14.91107825 +Pt 7.06271207 2.48603078 14.86629693 +Pt 2.85253961 4.94678399 14.94285896 +Pt 5.68948054 4.89597391 15.1193391 +Pt 8.53165196 4.93531928 14.90637523 +C 5.26811253 6.59960962 17.77364372 +C 5.83029099 4.79736339 17.11080377 +H 6.14766409 6.80715342 17.17221849 +H 4.36878173 6.07644833 17.47512552 +H 5.41186291 6.6928245 18.8489732 +H 5.11988408 4.14795472 17.61783118 +H 6.83125286 4.77092148 17.53554587 +O 9.48124297 1.79017897 17.12208453 +C 8.74466926 0.73982089 17.04333732 +H 7.77439224 0.76569271 17.55923472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2055, +label = "[Pt]N=C + OO[Pt] <=> OON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.85828e-14,'m^2/(molecule*s)'), n=1.97425, Ea=(82.1154,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0069, dn = +|- 0.000885357, dEa = +|- 0.00557595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 N u0 p1 c0 {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *4 X u0 p0 c0 {5,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *2 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00601224 1.65564144 12.61680832 +Pt 2.85141063 1.64534289 12.58164154 +Pt 5.68774569 1.65536117 12.61338177 +Pt 1.43077901 4.10735011 12.59076992 +Pt 4.26446666 4.10458165 12.59902162 +Pt 7.09314279 4.06448723 12.665484 +Pt 2.85006215 6.55456163 12.59770036 +Pt 5.66634793 6.55703455 12.60996292 +Pt 8.49446518 6.54156183 12.57400831 +Pt 0.0800238 0.01230631 14.92779731 +Pt 2.89028276 0.04373713 14.93221353 +Pt 5.67201974 0.01941991 14.87965592 +Pt 1.5001547 2.5072187 14.89471694 +Pt 4.27075324 2.49675127 14.91615927 +Pt 7.12701387 2.55104349 15.04367219 +Pt 2.87439894 4.94156133 14.93592144 +Pt 5.69729588 4.9591934 14.94320638 +Pt 8.55737034 4.97905427 14.93834697 +N 7.22911201 2.13547811 16.98086629 +C 6.76881878 2.55758476 18.08062434 +H 6.15234624 3.45520277 18.07852485 +H 6.96628336 2.020261 19.00589051 +O 7.59034557 -0.25914084 18.16453727 +O 8.1872531 0.64180894 17.23548604 +H 6.98928903 -0.77998499 17.58549685 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2056, +label = "O=C(O)[Pt] + ON=[Pt] <=> N#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6143e-15,'m^2/(molecule*s)'), n=2.29689, Ea=(59.1204,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03546, dn = +|- 0.00448924, dEa = +|- 0.0282731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01027057 1.61074746 12.648906 +Pt 2.82280114 1.60353484 12.58946067 +Pt 5.67929473 1.61619127 12.5942818 +Pt 1.40964771 4.04762344 12.60531528 +Pt 4.24705399 4.06466472 12.57823729 +Pt 7.07494937 4.03938494 12.61870888 +Pt 2.85415337 6.52266555 12.61198795 +Pt 5.62306729 6.53771289 12.68334232 +Pt 8.45851404 6.50216449 12.58413046 +Pt -0.07147797 -0.1078402 15.17815288 +Pt 2.93323967 -0.12238017 14.99791533 +Pt 5.63243503 -0.0848567 14.83754878 +Pt 1.42494778 2.48061299 14.97522997 +Pt 4.26551956 2.40929302 14.87031646 +Pt 7.02810028 2.39348622 15.11490113 +Pt 2.8317497 4.84128756 14.90251121 +Pt 5.67361878 4.79449403 14.90949043 +Pt 8.49730354 4.83262764 14.92666776 +O 5.81403764 1.96857449 17.72696929 +O 7.94970755 2.82751563 17.76717214 +C 7.10271243 2.1376309 17.23484197 +H 5.76635717 2.49942567 18.5423681 +O -0.85374823 0.38266136 17.21643913 +N 1.53742192 0.80251097 15.94025867 +H -1.68553567 -0.10870439 17.3450144 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2057, +label = "O=CC=[Pt] + vacantX <=> O=C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.98743e-07,'m^2/(molecule*s)'), n=0.576857, Ea=(82.536,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07983, dn = +|- 0.0098953, dEa = +|- 0.0623204 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {2,D} +7 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04389849 1.61270394 12.61746254 +Pt 2.82783808 1.62567702 12.64635461 +Pt 5.6350921 1.61596577 12.61853814 +Pt 1.38508286 4.05859051 12.59128005 +Pt 4.22211182 4.06029093 12.61670286 +Pt 7.04308025 4.05829778 12.61303442 +Pt 2.8066693 6.51525486 12.5875933 +Pt 5.63040245 6.49984021 12.61524665 +Pt 8.46240221 6.51358087 12.59092371 +Pt -0.06675818 -0.05808248 14.93611419 +Pt 2.75032979 -0.07831251 14.92688833 +Pt 5.5965019 -0.08475756 14.90337578 +Pt 1.32360746 2.39623965 14.93137639 +Pt 4.09992603 2.35462025 15.04408522 +Pt 7.04543886 2.36174602 15.02929882 +Pt 2.73653387 4.86373026 14.91195474 +Pt 5.57226901 4.88180294 15.02111125 +Pt 8.4466366 4.85918227 14.91395689 +O 4.70970304 1.44325527 17.8129365 +C 4.46070076 2.48263588 17.23731949 +C 5.70902461 3.26221905 16.26319173 +H 3.80390745 3.26892776 17.64511539 +H 6.20132029 3.61885204 17.18272975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2058, +label = "CC=[Pt] + O=C=C=[Pt] <=> CC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46064e-12,'m^2/(molecule*s)'), n=1.82958, Ea=(284.095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04857, dn = +|- 0.00611047, dEa = +|- 0.0384836 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02989428 1.63074432 12.65580011 +Pt 2.82203308 1.63167811 12.57639096 +Pt 5.67625368 1.64876396 12.64423637 +Pt 1.40201225 4.08320426 12.58306658 +Pt 4.23498707 4.08743608 12.58722675 +Pt 7.07045985 4.05936106 12.63077286 +Pt 2.82345202 6.54263115 12.61577252 +Pt 5.63696714 6.55377301 12.61051137 +Pt 8.48259873 6.53692919 12.57901667 +Pt 0.00432301 -0.0534204 14.99207566 +Pt 2.83757207 0.00198429 14.91693462 +Pt 5.61140674 -0.02134584 14.91779454 +Pt 1.41463213 2.4609308 14.89706615 +Pt 4.18722157 2.45528263 14.90875646 +Pt 7.00678075 2.51315369 15.14243319 +Pt 2.78853514 4.8794776 14.91051637 +Pt 5.64508907 4.91484475 14.88984107 +Pt 8.48393968 4.92612692 14.92523186 +C 6.24106383 2.85321944 18.09411254 +C 7.04446955 2.29031444 16.9992069 +H 6.79322543 3.71854202 18.49373434 +H 5.25956255 3.20985325 17.76603975 +H 6.12842216 2.13400361 18.91267698 +H 7.86241199 1.20103966 17.23897831 +O -0.14256129 -1.65706855 18.81595033 +C -0.16704313 -0.9201314 17.88944429 +C -0.12417879 0.01166985 16.96136952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2059, +label = "CC(C)[Pt] + NO[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51961e-11,'m^2/(molecule*s)'), n=0.883148, Ea=(119.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05682, dn = +|- 0.0071201, dEa = +|- 0.0448422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0301484 1.64719692 12.62516873 +Pt 2.82237871 1.63615073 12.57794484 +Pt 5.67763839 1.64179649 12.65951678 +Pt 1.39999269 4.09244722 12.58750605 +Pt 4.23929412 4.08886574 12.57950988 +Pt 7.06446617 4.05426927 12.64662222 +Pt 2.81529715 6.54583027 12.60281493 +Pt 5.66103369 6.53938399 12.56972589 +Pt 8.50054667 6.55414316 12.62025014 +Pt -0.01090119 0.01891972 14.88347556 +Pt 2.77889012 0.0222687 14.92275454 +Pt 5.60354836 -0.02004202 14.97596879 +Pt 1.40002186 2.4681837 14.89599862 +Pt 4.20137578 2.47194528 14.89663984 +Pt 7.04370012 2.5540778 15.2073225 +Pt 2.80665536 4.90396436 14.90454269 +Pt 5.61572442 4.95671145 14.9087847 +Pt 8.45676027 4.92015577 14.92139082 +C 8.30575424 2.45813176 17.98341907 +C 5.93666402 3.31724776 17.94870665 +C 6.99730533 2.51182624 17.23510839 +H 8.13224418 2.09335756 19.00492495 +H 8.73258828 3.46981661 18.0682454 +H 9.05011314 1.81671721 17.51083209 +H 4.9383984 3.15398913 17.53890197 +H 5.92640579 3.05639287 19.01520208 +H 6.15878552 4.39280052 17.87256588 +H 6.47580087 1.21040315 17.22201801 +O 5.87045816 0.20030487 17.21684639 +N 6.46591339 -0.76880825 18.05368759 +H 7.03365949 -1.38075032 17.45915369 +H 5.69564983 -1.3084085 18.44704271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2060, +label = "OO[Pt] + [Pt] <=> OO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13099e-11,'m^2/(molecule*s)'), n=0.987325, Ea=(40.8939,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00359, dn = +|- 0.000462099, dEa = +|- 0.00291029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00408162 1.64564636 12.65471538 +Pt 2.85392735 1.62868531 12.60405712 +Pt 5.67245635 1.62437433 12.61697932 +Pt 1.43772618 4.07447932 12.60210897 +Pt 4.26452987 4.06405098 12.60555221 +Pt 7.09816385 4.06666995 12.61375389 +Pt 2.85273786 6.52488257 12.59317385 +Pt 5.6806076 6.53836233 12.57648881 +Pt 8.50809839 6.52427205 12.58424104 +Pt 0.06441972 -0.04194104 14.92427715 +Pt 2.88587442 -0.02098344 14.92117669 +Pt 5.70951113 -0.05045503 14.89972996 +Pt 1.50356833 2.42270322 14.94438092 +Pt 4.29698913 2.43425442 15.02250675 +Pt 7.17816444 2.40889243 15.00699144 +Pt 2.88333189 4.87772662 14.93233844 +Pt 5.69976157 4.91305107 14.89171783 +Pt 8.55262318 4.88915122 14.91595356 +O 6.89961772 3.49662615 17.84922267 +O 6.52149499 2.34983801 17.0482194 +H 6.31659717 4.20730484 17.50276026 +H 5.19445234 2.43930246 16.44542989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2061, +label = "CCC[Pt] + O=CC=[Pt] <=> CCC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.29121e-11,'m^2/(molecule*s)'), n=0.576432, Ea=(115.345,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01562, dn = +|- 0.00199723, dEa = +|- 0.0125785 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00013103 1.60324105 12.63244069 +Pt 2.8302687 1.63217888 12.58256245 +Pt 5.66301792 1.63496541 12.59004313 +Pt 1.41116517 4.08256889 12.56901577 +Pt 4.26245485 4.09186693 12.62530747 +Pt 7.05596152 4.10429984 12.62820643 +Pt 2.8472824 6.54544996 12.6276642 +Pt 5.6412113 6.5258909 12.67508176 +Pt 8.49500873 6.53864626 12.57987369 +Pt 0.02269303 -0.00332595 15.11922933 +Pt 2.86329119 0.00441488 14.90002321 +Pt 5.65296582 -0.001844 14.91078662 +Pt 1.42898005 2.46674523 14.90997383 +Pt 4.2438481 2.43762984 14.91284245 +Pt 7.0776756 2.4620172 14.90031286 +Pt 2.80504282 4.88023719 14.89319688 +Pt 5.66692714 4.88770155 15.15100498 +Pt 8.51123322 4.90278025 14.90612262 +C 6.69347364 4.89406693 18.07899374 +C 6.31986029 5.0209151 19.56450281 +C 5.48282863 4.91918449 17.17202616 +H 7.40873847 5.67079584 17.79033323 +H 7.19337975 3.92957051 17.90954481 +H 5.64566925 4.21674416 19.86910143 +H 5.83289926 5.97774057 19.77338813 +H 7.21751105 4.95865747 20.18312841 +H 4.68193457 4.24591048 17.4989775 +H 4.93846579 6.01162052 17.30404357 +O -1.40807507 0.81865209 18.65858821 +C -1.15401137 -0.09240019 17.88181953 +C 0.10337784 -0.03410781 17.0830322 +H -1.83848034 -0.94405159 17.71575914 +H 0.90112971 0.54834877 17.55217128 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2062, +label = "ON=[Pt] + C#[Pt] <=> N#[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28379e-06,'m^2/(molecule*s)'), n=0.422773, Ea=(200.586,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06644, dn = +|- 0.00828818, dEa = +|- 0.0521988 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 *4 O u0 p2 c0 {5,S} {6,S} +5 *3 N u0 p1 c0 {4,S} {7,D} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00430831 1.65364731 12.64138265 +Pt 2.83221431 1.6376507 12.58288216 +Pt 5.67933688 1.64244286 12.62040613 +Pt 1.4092271 4.09540399 12.64147319 +Pt 4.23704233 4.10394931 12.58701039 +Pt 7.07906131 4.11092425 12.59640337 +Pt 2.85529875 6.56884619 12.63753244 +Pt 5.64843932 6.56693226 12.61831463 +Pt 8.49503056 6.52081198 12.64057253 +Pt -0.06432806 0.05525026 15.11880263 +Pt 2.82421403 0.03197391 14.98202768 +Pt 5.62001669 0.02090025 14.9337334 +Pt 1.52353423 2.49043125 15.0045231 +Pt 4.24642878 2.48850942 14.90074627 +Pt 6.9696099 2.49622424 14.97548416 +Pt 2.82501339 4.96188116 14.93171505 +Pt 5.59352921 4.96761395 14.91705159 +Pt 8.50133157 4.95597054 15.10385749 +O 8.70705935 2.40858476 17.45314675 +N 7.52294143 3.79093946 16.27653423 +H 9.3818348 3.0373956 17.76878414 +C 1.18854427 1.02409733 16.30151183 +H 1.57170028 0.72275305 17.27169195 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2063, +label = "CN[Pt] + C=[Pt] <=> CN=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52742e-07,'m^2/(molecule*s)'), n=0.785909, Ea=(151.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02159, dn = +|- 0.00275222, dEa = +|- 0.0173334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 *3 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00690045 1.63285221 12.65939432 +Pt 2.83795384 1.64308879 12.57381197 +Pt 5.68440925 1.65606474 12.63050409 +Pt 1.41906855 4.09957657 12.57854682 +Pt 4.25306976 4.10105741 12.59107118 +Pt 7.08310026 4.06133308 12.65443472 +Pt 2.84624459 6.55997474 12.61901092 +Pt 5.64563998 6.56241872 12.62241275 +Pt 8.49193081 6.54834451 12.56972737 +Pt 0.02006387 0.01432631 15.08954218 +Pt 2.855383 0.03473233 14.91230504 +Pt 5.64343116 0.01754612 14.90042727 +Pt 1.45273591 2.49439519 14.88396707 +Pt 4.23390919 2.48495466 14.90543341 +Pt 7.06930111 2.50270297 15.10558188 +Pt 2.82698075 4.92456211 14.9093005 +Pt 5.66113354 4.95136077 14.91099802 +Pt 8.51388065 4.96326623 14.90988536 +N 7.35515933 2.4608282 17.04081831 +C 6.20968333 2.50166882 17.93431852 +H 6.56307367 2.37550372 18.9641346 +H 5.74917558 3.49225629 17.83288272 +H 5.43416293 1.75662033 17.7139 +H 7.99039749 1.30469692 17.2231436 +C 8.41260186 0.11799513 17.08935865 +H 7.66737265 -0.52384762 17.56283676 +H 9.37431598 0.12922323 17.6076494 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2064, +label = "C=C(C)[Pt] + O[Pt] <=> O=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29008e-11,'m^2/(molecule*s)'), n=0.322194, Ea=(103.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05299, dn = +|- 0.00665192, dEa = +|- 0.0418936 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02148195 1.63575565 12.63019584 +Pt 2.82890485 1.63857017 12.57659775 +Pt 5.67628355 1.63505939 12.63603606 +Pt 1.39999583 4.08765724 12.5789351 +Pt 4.24985773 4.08627286 12.574416 +Pt 7.07486856 4.06818549 12.60625061 +Pt 2.82556054 6.54194346 12.5927777 +Pt 5.63752309 6.57096265 12.63528533 +Pt 8.50930262 6.56448282 12.6433848 +Pt 0.02983284 -0.07537254 14.98796023 +Pt 2.82263536 -0.00246168 14.93924285 +Pt 5.61030044 -0.08000928 14.99241879 +Pt 1.41720914 2.4267907 14.88355501 +Pt 4.23530131 2.42520285 14.89070912 +Pt 7.07143237 2.60147702 15.05517562 +Pt 2.82462031 4.81628114 14.8721329 +Pt 5.65132965 4.9134972 14.90696706 +Pt 8.48821567 4.90942744 14.93408757 +C 5.7771845 2.93860621 17.95589274 +C 8.26448019 2.87103906 17.8415658 +C 7.07014301 2.53942354 17.27060576 +H 5.9231298 2.98869231 19.04006445 +H 4.98034099 2.22055317 17.74869292 +H 5.43253303 3.91980411 17.61438703 +H 8.31105835 3.42471925 18.7783934 +H 9.21206371 2.54167384 17.42894972 +O 7.05878744 0.00752843 16.44639348 +H 7.09278028 1.34816182 16.86638513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2065, +label = "ON[Pt] + ON[Pt] <=> ON=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.02414e-20,'m^2/(molecule*s)'), n=2.3796, Ea=(-26.0507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03747, dn = +|- 0.00473987, dEa = +|- 0.0298516 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.026434 1.65055044 12.65264389 +Pt 2.84967941 1.64137213 12.59708818 +Pt 5.67870092 1.66032887 12.64034584 +Pt 1.45258395 4.08729281 12.57205467 +Pt 4.28326816 4.07989059 12.6489749 +Pt 7.10144629 4.09870323 12.60799002 +Pt 2.85239706 6.54775712 12.58106054 +Pt 5.66622701 6.50474224 12.65260925 +Pt 8.5140086 6.56569981 12.57117747 +Pt 0.04306828 0.01457186 14.95466441 +Pt 2.8598065 -0.01094135 14.91255345 +Pt 5.73156183 0.01940015 14.90815234 +Pt 1.43263436 2.46900105 14.907139 +Pt 4.17223219 2.39458523 14.99143832 +Pt 7.16466849 2.50484637 15.07085529 +Pt 2.89098424 4.94611553 14.91193875 +Pt 5.760812 4.9331737 15.08083649 +Pt 8.63001213 4.97503444 14.85863703 +O 7.25634598 4.16073568 17.58776974 +N 6.40576734 3.6777739 16.60368945 +H 5.40539592 3.09754397 17.09788697 +H 8.01629276 4.58263494 17.10967284 +O 3.21121679 3.03520099 17.78849875 +N 4.2930217 2.44977726 17.07131893 +H 4.33155929 1.50777973 17.4629519 +H 3.0987102 3.91081896 17.36284949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2066, +label = "[Pt]CCC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53025e-13,'m^2/(molecule*s)'), n=1.47672, Ea=(120.186,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02105, dn = +|- 0.00268339, dEa = +|- 0.0168999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *1 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02357211 1.63358597 12.62344067 +Pt 2.81777434 1.61910581 12.59877503 +Pt 5.66710187 1.63240794 12.62201186 +Pt 1.38323393 4.10471305 12.62629306 +Pt 4.25759289 4.10552118 12.62826755 +Pt 7.06623429 4.06621023 12.63385393 +Pt 2.82204125 6.53141009 12.58139181 +Pt 5.66628426 6.52673206 12.62917765 +Pt 8.46922404 6.53140942 12.63032573 +Pt -0.0144786 -0.05823001 14.89292087 +Pt 2.80143351 0.09505772 15.03996962 +Pt 5.63624088 -0.05241349 14.9016956 +Pt 1.39887238 2.45602889 14.90876741 +Pt 4.21420534 2.44971628 14.89401557 +Pt 7.06130041 2.29627178 15.10988442 +Pt 2.80847166 4.88423672 14.93277503 +Pt 5.63947908 4.82828861 15.06680379 +Pt 8.46661102 4.85217268 15.05162995 +C 7.13845231 3.82024486 17.66698159 +C 7.02622446 2.35875083 17.20498651 +C 7.0609258 4.72318758 16.4627932 +H 6.33104644 4.0721073 18.36630441 +H 8.09134289 4.00241215 18.17775421 +H 7.85073558 1.74489827 17.56721442 +H 6.0756622 1.93116823 17.51586064 +O 3.81719198 0.30825958 17.8139432 +C 2.77614872 -0.1286257 17.05557015 +H 1.83119291 0.05917086 17.57305309 +H 2.78778881 -1.39247089 17.03068109 +H 4.62739574 0.26468668 17.26228627 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2067, +label = "[Pt]N=C + O=C=C[Pt] <=> O=C=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.11918e-09,'m^2/(molecule*s)'), n=1.52081, Ea=(72.008,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01463, dn = +|- 0.00187069, dEa = +|- 0.0117816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03036313 1.64745543 12.63625029 +Pt 2.81892673 1.61793923 12.59672788 +Pt 5.67139714 1.64190233 12.62217152 +Pt 1.39153272 4.10124712 12.61992523 +Pt 4.25449463 4.1020325 12.61449313 +Pt 7.06909981 4.08138862 12.62809246 +Pt 2.82582044 6.53346582 12.58507688 +Pt 5.66204948 6.54516131 12.61664647 +Pt 8.47499625 6.53786898 12.61744266 +Pt -0.022658 -0.02487666 14.91331966 +Pt 2.81614206 0.09087168 15.06541285 +Pt 5.65098181 -0.0326941 14.90003047 +Pt 1.41883044 2.45142395 14.91945785 +Pt 4.20343538 2.4532307 14.9004518 +Pt 7.05330688 2.35067473 15.05057979 +Pt 2.8126565 4.89739792 14.92572561 +Pt 5.6127298 4.90486419 14.99272115 +Pt 8.50022883 4.88566736 15.00725697 +N 6.92939989 2.71733603 17.05038378 +C 6.57883571 1.95450809 18.00170705 +H 6.48753889 2.36669284 19.00816506 +H 6.36122394 0.8955164 17.85745368 +O 7.13719865 7.15242325 18.00270471 +C 7.04731249 5.22505539 16.44128994 +C 7.08653386 6.57251708 16.95652644 +H 7.02377041 4.05261017 17.08574353 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2068, +label = "OCO[Pt] + NC=[Pt] <=> NC[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.56325e-19,'m^2/(molecule*s)'), n=2.46038, Ea=(25.551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01019, dn = +|- 0.00130652, dEa = +|- 0.00822841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0280237 1.60682907 12.68824114 +Pt 2.82339968 1.61934027 12.58010684 +Pt 5.67110785 1.62444871 12.62219191 +Pt 1.41206332 4.06723205 12.57680435 +Pt 4.24435421 4.07028218 12.58639873 +Pt 7.08165834 4.05523671 12.60027196 +Pt 2.85140469 6.53195736 12.63780813 +Pt 5.64061189 6.54436959 12.62056241 +Pt 8.49032313 6.5249997 12.57130139 +Pt 0.028865 -0.07642446 15.15338549 +Pt 2.85436767 -0.03452366 14.91509929 +Pt 5.64252739 -0.0593524 14.90316205 +Pt 1.44108652 2.42761794 14.91176377 +Pt 4.22615343 2.41630515 14.90800305 +Pt 7.0765765 2.41826968 15.02429018 +Pt 2.81746885 4.85090787 14.91358193 +Pt 5.66951188 4.86516099 14.87432477 +Pt 8.50929364 4.88350502 14.90283955 +O 6.88946116 1.71036617 19.22562525 +O 7.03756626 2.62138055 17.14005224 +C 6.77685558 1.52844604 17.84477935 +H 5.84307343 0.9778442 17.62998835 +H 7.59029951 0.66198017 17.51172555 +H 7.48585277 2.46555619 19.35993786 +N 0.1889022 -1.30873316 17.84139986 +C 0.23716926 -0.14959534 17.15542946 +H 0.59076925 -1.39002029 18.7640418 +H -0.31380474 -2.1056363 17.47501213 +H 0.93080787 0.56943155 17.59781064 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2069, +label = "C[Pt] + [Pt]N=O <=> C=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42348e-12,'m^2/(molecule*s)'), n=1.36822, Ea=(178.695,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0101, dn = +|- 0.00129496, dEa = +|- 0.00815562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02623755 1.62863245 12.66361272 +Pt 2.82210249 1.6297789 12.57667668 +Pt 5.6654164 1.63352733 12.61275892 +Pt 1.41215219 4.08711626 12.57848135 +Pt 4.24630747 4.08391503 12.59054357 +Pt 7.07405509 4.05506906 12.62767868 +Pt 2.85358972 6.54592658 12.64604479 +Pt 5.6376554 6.5495617 12.63301836 +Pt 8.48610287 6.53106473 12.56503981 +Pt -0.00985869 -0.08354427 15.07761905 +Pt 2.85442498 -0.01162178 14.91038312 +Pt 5.61669686 -0.02403183 14.89823111 +Pt 1.44514295 2.45012151 14.90060283 +Pt 4.22084539 2.43308086 14.90364802 +Pt 7.09747362 2.47406581 15.04808827 +Pt 2.81353293 4.85154904 14.9159847 +Pt 5.66830783 4.88180995 14.91738531 +Pt 8.513396 4.92280864 14.91036525 +C 6.96404685 2.55439682 16.963497 +H 7.59797584 3.23185129 17.53585952 +H 6.10569876 2.13512543 17.4876724 +H 8.01504762 1.07252522 17.33278619 +O -0.05825669 -0.74958927 17.93162158 +N -0.08411269 0.09671709 17.05418537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2070, +label = "CC=C[Pt] + O=C(O)[Pt] <=> CC=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.58611e-11,'m^2/(molecule*s)'), n=0.941169, Ea=(142.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00404, dn = +|- 0.000520028, dEa = +|- 0.00327512 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *1 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00596964 1.62550236 12.56338904 +Pt 2.86365095 1.66047376 12.67423229 +Pt 5.63139574 1.64627116 12.61799022 +Pt 1.3952284 4.08162694 12.5709054 +Pt 4.24342718 4.06397749 12.66132882 +Pt 7.04602582 4.09613565 12.60769979 +Pt 2.81641062 6.54021203 12.56938625 +Pt 5.64555653 6.49203816 12.64463597 +Pt 8.47526726 6.54286283 12.58003513 +Pt -0.04316803 0.01780308 14.90360048 +Pt 2.78656674 -0.01463721 14.90953235 +Pt 5.62802792 -0.01613023 14.88823797 +Pt 1.34943979 2.45543099 14.92096749 +Pt 4.13896951 2.42954199 15.25341197 +Pt 7.1111679 2.42219839 14.83653237 +Pt 2.75682593 4.91925752 14.86396928 +Pt 5.62556336 4.95861635 15.11309929 +Pt 8.47113569 4.91143274 14.90411233 +C 4.19281549 5.43621079 17.89529489 +C 5.34160545 4.70105762 17.25327638 +C 5.34413631 3.35413264 16.75310559 +H 3.23009907 5.24532077 17.41942023 +H 4.12330432 5.11332604 18.94294701 +H 4.38177713 6.51161406 17.88856538 +H 6.29799294 4.95702284 17.71559615 +H 6.23998619 2.77322494 16.98749042 +O 2.94038522 2.66546497 17.89359681 +O 4.55924951 1.06517762 17.86427169 +C 4.03725904 2.03966253 17.35628441 +H 2.69630198 2.15097508 18.6866091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2071, +label = "OCO[Pt] + ON[Pt] <=> ON=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.96156e-17,'m^2/(molecule*s)'), n=1.40837, Ea=(-6.82347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02203, dn = +|- 0.00280742, dEa = +|- 0.0176811 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04804224 1.6475179 12.66491861 +Pt 2.78799732 1.66738472 12.5802637 +Pt 5.63085222 1.68057231 12.62772037 +Pt 1.36893053 4.12323232 12.57662465 +Pt 4.20114798 4.12470334 12.59596805 +Pt 7.03373616 4.09076072 12.62798142 +Pt 2.8120528 6.58677635 12.64194524 +Pt 5.61690368 6.57320497 12.60531114 +Pt 8.45217703 6.56592529 12.56609175 +Pt -0.129201 0.09358804 15.024596 +Pt 2.74357356 0.08274128 14.90950957 +Pt 5.50374301 0.06380937 14.89939202 +Pt 1.34679572 2.57097562 14.90347698 +Pt 4.1185978 2.53728205 14.91608856 +Pt 6.93234216 2.59446962 15.03543191 +Pt 2.70927613 4.96051338 14.92040243 +Pt 5.55375907 4.99936792 14.92340589 +Pt 8.39306781 5.00528564 14.92263571 +O 6.49087094 2.63450959 19.37497549 +O 7.16846344 2.43669038 17.1691483 +C 6.03858941 2.54466169 18.04539788 +H 5.41459944 1.6457858 17.99857753 +H 5.46091147 3.42479558 17.73577641 +H 6.95160513 3.47890696 19.48782957 +O 0.80321326 -0.14972246 17.77071254 +N -0.1814979 0.27583968 16.941463 +H -0.7445503 1.30859512 17.27506635 +H 1.3436521 -0.79452783 17.25362196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2072, +label = "C=CC=[Pt] + NN=[Pt] <=> NN=CC=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14124e-11,'m^2/(molecule*s)'), n=1.0195, Ea=(113.245,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00304, dn = +|- 0.000391672, dEa = +|- 0.00246674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 *2 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00579743 1.6377853 12.65775777 +Pt 2.84590702 1.64686666 12.57846055 +Pt 5.68766538 1.6619013 12.63572612 +Pt 1.42063971 4.10932007 12.57760991 +Pt 4.25659771 4.10507519 12.59706161 +Pt 7.0860642 4.06687382 12.64470707 +Pt 2.85742959 6.56498095 12.63224639 +Pt 5.65358016 6.56421235 12.63265868 +Pt 8.4952658 6.54881946 12.56745722 +Pt 0.00090444 0.044161 15.07697907 +Pt 2.85673546 0.04105899 14.92626613 +Pt 5.62461363 0.02173052 14.89329487 +Pt 1.47210514 2.51757594 14.87840964 +Pt 4.24496798 2.49075876 14.92428687 +Pt 7.08838784 2.52308478 15.14219354 +Pt 2.83326969 4.92344257 14.91750814 +Pt 5.67386464 4.93966683 14.9267626 +Pt 8.51097907 4.96712926 14.92027713 +C 6.33066848 2.14412716 18.06699322 +C 6.46572802 2.62504467 19.32265904 +C 7.35464966 2.34184284 17.06914244 +H 5.42456389 1.62324175 17.77348598 +H 5.68055411 2.50894836 20.05965139 +H 7.34900937 3.17911178 19.62412749 +H 8.28238063 2.78205081 17.44069165 +N 0.84157156 0.23580094 17.80973177 +N -0.17294682 0.34521128 17.01320343 +H 0.78494794 0.67534687 18.72637227 +H 1.73280095 -0.15465325 17.490156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2073, +label = "C=CC=[Pt] + OCO[Pt] <=> C=CC[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41226e-16,'m^2/(molecule*s)'), n=1.1549, Ea=(38.1512,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01345, dn = +|- 0.00172149, dEa = +|- 0.0108419 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {7,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00247732 1.61889067 12.58283835 +Pt 2.81695292 1.60273659 12.61036458 +Pt 5.65821608 1.62866653 12.58558027 +Pt 1.41173681 4.07632945 12.56906829 +Pt 4.26112946 4.09829185 12.61359281 +Pt 7.05928682 4.08412764 12.62648596 +Pt 2.83493962 6.53358347 12.57606955 +Pt 5.68380722 6.50499188 12.71188023 +Pt 8.4788507 6.53549919 12.61804143 +Pt -0.03978877 -0.00209557 14.92261343 +Pt 2.8137013 0.00069575 15.05099362 +Pt 5.66940461 -0.0129609 14.89687082 +Pt 1.38744714 2.45770566 14.91277277 +Pt 4.21728166 2.43534622 14.86981406 +Pt 7.08275639 2.41851307 14.91281199 +Pt 2.78987103 4.89840174 14.89941891 +Pt 5.62940585 4.8724438 15.13837133 +Pt 8.50801444 4.87766755 14.8962629 +C 4.62581542 3.89590904 17.82336028 +C 4.82462392 3.02771958 18.84210151 +C 5.72052682 4.40229169 17.03252672 +H 3.61378481 4.17474538 17.54372387 +H 3.98817176 2.5822671 19.36794151 +H 5.82092995 2.70277449 19.12338922 +H 6.71826341 4.20370603 17.43236536 +O 2.42570137 -0.15440584 19.28392524 +O 3.08121955 0.0711713 17.11213924 +C 2.03759763 -0.23776569 17.92896003 +H 1.1380519 0.38761041 17.80589755 +H 1.67549815 -1.31148387 17.70770225 +H 3.33004545 -0.50349313 19.33542636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2074, +label = "C=C(C)[Pt] + CC#[Pt] <=> C=C=[Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.35144e-09,'m^2/(molecule*s)'), n=0.759166, Ea=(355.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01663, dn = +|- 0.00212488, dEa = +|- 0.0133824 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *3 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02659807 1.61573007 12.66349164 +Pt 2.82349628 1.62503933 12.59541027 +Pt 5.67586738 1.61671833 12.66251627 +Pt 1.39385766 4.05884743 12.5652011 +Pt 4.25401316 4.05986059 12.56418166 +Pt 7.07233159 4.07095713 12.5887086 +Pt 2.82318806 6.54164911 12.62203183 +Pt 5.62999785 6.56577328 12.64206662 +Pt 8.51453711 6.56657784 12.64988119 +Pt -0.05222549 -0.05976974 15.15757304 +Pt 2.81143656 -0.02359186 14.96301781 +Pt 5.66747159 -0.05058928 15.16770185 +Pt 1.4067846 2.39956005 14.93296728 +Pt 4.21945527 2.4031991 14.92284575 +Pt 7.06524152 2.5176056 15.04384159 +Pt 2.81296084 4.798156 14.80948788 +Pt 5.6363579 4.90787063 14.87812648 +Pt 8.48667453 4.90664116 14.88309736 +C 7.03525741 1.09265988 17.61347936 +C 7.00386283 3.55499831 17.92420048 +C 7.0207601 2.54912114 17.02522129 +H 8.11916027 1.67966359 17.89919882 +H 8.05575969 0.83320376 18.32523439 +H 6.33049809 1.03672299 18.45200962 +H 6.97693479 3.36046614 18.99678202 +H 6.98659208 4.59143368 17.6144591 +C 11.3078298 6.01017503 17.63791287 +C 11.30873104 7.23114946 16.71521837 +H 12.19153287 6.02556306 18.29623716 +H 10.40734316 6.00720469 18.26671986 +H 11.33596442 5.0577533 17.10136639 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2075, +label = "OCO[Pt] + CC=[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57933e-16,'m^2/(molecule*s)'), n=0.893883, Ea=(26.4428,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02269, dn = +|- 0.00289082, dEa = +|- 0.0182063 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01405139 1.62849255 12.57840247 +Pt 2.86694677 1.63899189 12.63550022 +Pt 5.65711769 1.61837788 12.68138633 +Pt 1.42690774 4.0803315 12.58486595 +Pt 4.26695247 4.06546839 12.60200553 +Pt 7.09292312 4.08411011 12.57464827 +Pt 2.82089465 6.557171 12.63276858 +Pt 5.67465894 6.53893126 12.57075746 +Pt 8.53270139 6.54728239 12.64309425 +Pt 0.04751724 -0.01840801 14.91805865 +Pt 2.82914388 -0.04346959 14.91043626 +Pt 5.69674857 -0.05638667 15.1852299 +Pt 1.42858664 2.43122847 14.909595 +Pt 4.26647133 2.43064369 15.06616876 +Pt 7.13160359 2.44942917 14.88937036 +Pt 2.86702997 4.87260142 14.86931298 +Pt 5.70127042 4.90105247 14.89566633 +Pt 8.50878743 4.86713313 14.91448137 +O 3.91094108 0.51782596 17.96499368 +O 4.44535543 2.6868165 17.11474753 +C 3.65314242 1.96830092 17.96913454 +H 2.57571601 2.09174241 17.78518842 +H 3.90905153 2.28047113 18.98963345 +H 3.40008441 0.13956536 17.21285532 +C 6.06150153 -1.19031903 17.998681 +C 5.9033111 -0.01383084 17.1031725 +H 5.98193735 -0.89775121 19.04823868 +H 5.3587765 -1.99476763 17.77689274 +H 7.07062737 -1.59184391 17.82354449 +H 6.23691652 0.94300563 17.49909469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2076, +label = "NC=[Pt] + NC#[Pt] <=> NC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.11762e-11,'m^2/(molecule*s)'), n=0.380953, Ea=(162.664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04496, dn = +|- 0.00566644, dEa = +|- 0.0356871 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02865083 1.62277784 12.7070399 +Pt 2.82224979 1.64051358 12.58101014 +Pt 5.68271619 1.64293695 12.63530544 +Pt 1.41564552 4.08552307 12.58746385 +Pt 4.24023294 4.08648477 12.58074178 +Pt 7.09396077 4.05903583 12.60744016 +Pt 2.85495138 6.55652206 12.64565117 +Pt 5.64653068 6.5649684 12.6011777 +Pt 8.50459998 6.5370257 12.57584099 +Pt 0.05420243 -0.04044653 15.17397958 +Pt 2.87005456 1.543e-05 14.89053715 +Pt 5.64928364 -0.0235079 14.92051157 +Pt 1.42683004 2.46097457 14.92152429 +Pt 4.2237766 2.44655457 14.90508909 +Pt 7.05622868 2.44653588 15.16513655 +Pt 2.82123933 4.88884173 14.9198607 +Pt 5.66912651 4.90157697 14.83809225 +Pt 8.50422294 4.912 14.92120774 +N 7.08385893 1.8348164 18.02156025 +C 6.72481404 2.6514249 17.08516225 +H 6.83324488 2.04630544 18.98247652 +H 7.75870709 0.91337129 17.75001535 +H 6.14969438 3.52699766 17.39350238 +N 1.20964271 -0.64935362 17.7626608 +C 0.23811678 -0.05958517 17.09890446 +H 1.97695451 -1.1462982 17.30204268 +H 1.26303326 -0.55660939 18.77108166 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2077, +label = "C=C=C[Pt] + O=C[Pt] <=> O=C=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.64816e-20,'m^2/(molecule*s)'), n=2.34944, Ea=(30.0891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03736, dn = +|- 0.00472599, dEa = +|- 0.0297642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02200663 1.64873765 12.63771647 +Pt 2.86432609 1.64745071 12.62374761 +Pt 5.67429978 1.63495745 12.60998869 +Pt 1.40979863 4.08267795 12.6179015 +Pt 4.27465733 4.05384842 12.64088882 +Pt 7.09532898 4.07829929 12.63833218 +Pt 2.85414964 6.51688344 12.56883384 +Pt 5.66431923 6.5155741 12.60013244 +Pt 8.49755678 6.50331583 12.6052804 +Pt 0.01768216 -0.01330207 14.92469564 +Pt 2.83100049 -0.02104704 14.89252073 +Pt 5.72025146 -0.06795072 14.83964445 +Pt 1.43066938 2.40224487 14.92979471 +Pt 4.20232565 2.32171069 15.11250033 +Pt 7.10167546 2.38437087 15.05706151 +Pt 2.87749186 4.86466772 14.89620459 +Pt 5.70398386 4.9881644 14.97946612 +Pt 8.60140414 4.88735066 15.08042194 +C 4.88812729 1.94224433 17.16410069 +C 5.81715925 2.88264419 16.6188219 +C 5.76365093 4.26847143 16.83079679 +H 5.16681929 0.89947556 17.27324929 +H 4.1585936 2.30325983 17.88769147 +H 5.2664953 4.74944419 17.67414937 +O 9.21603555 5.13989775 17.95806625 +C 8.45888678 4.90583788 17.07038395 +H 7.29962927 4.62202135 17.25892094 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2078, +label = "CO[Pt] + OC=[Pt] <=> OC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99966e-14,'m^2/(molecule*s)'), n=0.376111, Ea=(42.8339,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01076, dn = +|- 0.00137855, dEa = +|- 0.0086821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03120015 1.62639862 12.6534941 +Pt 2.81011023 1.63770047 12.58152911 +Pt 5.65826007 1.6493902 12.62257945 +Pt 1.39117441 4.09277265 12.57865142 +Pt 4.22703621 4.09595978 12.59065371 +Pt 7.05721599 4.07591122 12.61393814 +Pt 2.82527077 6.55436533 12.63018518 +Pt 5.61955152 6.5644157 12.63144405 +Pt 8.46600635 6.54489085 12.57574433 +Pt -0.05512376 -0.03306931 15.14301579 +Pt 2.79417529 0.01357068 14.929526 +Pt 5.5816236 -0.00213407 14.90283206 +Pt 1.3942945 2.47390218 14.89863938 +Pt 4.1827498 2.46320896 14.90426125 +Pt 7.02090561 2.50968793 15.00976319 +Pt 2.78128377 4.88456251 14.92212997 +Pt 5.61835557 4.92583838 14.91101027 +Pt 8.465667 4.93762276 14.91064093 +O 7.24002004 2.43095792 17.17629702 +C 6.13085059 2.69270627 18.05252524 +H 6.48832721 2.61813039 19.08410609 +H 5.77424714 3.70832105 17.87100852 +H 5.31034239 1.9856624 17.89006801 +O 7.81541019 -0.99112341 17.78142998 +C 8.04571819 0.03132435 17.01834942 +H 7.66992339 1.34219391 17.32690534 +H 7.80396773 -1.84427026 17.26233356 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2079, +label = "NO[Pt] + [Pt]C=N <=> NOC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.49103e-06,'m^2/(molecule*s)'), n=0.442821, Ea=(216.141,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07501, dn = +|- 0.00931833, dEa = +|- 0.0586866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00968887 1.6439568 12.66465084 +Pt 2.83287193 1.64697971 12.58279414 +Pt 5.67563911 1.65343952 12.61835124 +Pt 1.41951722 4.1013007 12.58539685 +Pt 4.25196695 4.10188303 12.59140247 +Pt 7.08505298 4.08431743 12.61667484 +Pt 2.84857827 6.55833355 12.61555847 +Pt 5.6624591 6.56197239 12.60162717 +Pt 8.49956754 6.55360857 12.57888537 +Pt 0.03548785 -0.01407034 15.01717365 +Pt 2.8570413 0.02601118 14.92303523 +Pt 5.66801204 0.01799083 14.9223515 +Pt 1.44556173 2.48590236 14.91187703 +Pt 4.23498142 2.47511167 14.90940362 +Pt 7.0636624 2.5180855 15.02415923 +Pt 2.83540552 4.91314313 14.91946593 +Pt 5.66845683 4.94333843 14.90877743 +Pt 8.51851288 4.9466625 14.91569815 +O 6.91492595 2.51491411 17.17596518 +N 7.47962391 3.5515433 17.89279308 +H 8.41715929 3.76245233 17.53840153 +H 6.88226581 4.37357195 17.783964 +N 8.44434372 0.22399743 17.21053648 +C 7.36947392 0.60577376 17.69966612 +H 6.3447829 0.32465873 17.44750171 +H 9.35321511 0.5700321 17.50123742 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2080, +label = "CC(=O)[Pt] + OC#[Pt] <=> O=C=[Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40213e-14,'m^2/(molecule*s)'), n=2.42278, Ea=(346.329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06299, dn = +|- 0.0078699, dEa = +|- 0.0495644 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,S} {7,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00550658 1.61642124 12.66928681 +Pt 2.85282245 1.62869147 12.58282657 +Pt 5.70237124 1.6424034 12.62824502 +Pt 1.43521071 4.08144735 12.57984708 +Pt 4.26609842 4.0793629 12.58984494 +Pt 7.10181184 4.04613508 12.62718666 +Pt 2.87357514 6.54181601 12.62669893 +Pt 5.65227399 6.55120077 12.64337973 +Pt 8.50270284 6.52540031 12.55813178 +Pt 0.09499612 -0.06278051 15.12409778 +Pt 2.9166046 -0.01755532 14.91223501 +Pt 5.66452696 -0.03238033 14.86431287 +Pt 1.48211453 2.45701821 14.90057546 +Pt 4.26553117 2.43653903 14.92110061 +Pt 7.09546532 2.46261287 15.13381717 +Pt 2.85970175 4.86305832 14.91398012 +Pt 5.71780144 4.87218989 14.90365066 +Pt 8.54776315 4.90891221 14.90617073 +O 7.69892983 3.19305432 17.92665525 +C 6.65657215 0.78620436 18.05709276 +C 7.31350768 2.46276101 17.08314995 +H 5.73384149 1.37034592 18.06809596 +H 7.12871236 0.8380119 19.04047825 +H 6.39955744 -0.22267666 17.73700675 +O 0.88617184 -0.1056442 17.92578542 +C 0.03834466 0.11555522 16.97506441 +H 0.55271087 0.16394693 18.80504289 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2081, +label = "[Pt]CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07173e-13,'m^2/(molecule*s)'), n=1.64255, Ea=(100.811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03022, dn = +|- 0.00383527, dEa = +|- 0.0241544 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01243239 1.62314971 12.64421288 +Pt 2.84106371 1.63686299 12.58309734 +Pt 5.68484255 1.6291418 12.65809844 +Pt 1.41414512 4.08359189 12.58031828 +Pt 4.25287168 4.08506598 12.58558126 +Pt 7.07859422 4.07982389 12.58541422 +Pt 2.83710291 6.54441185 12.62580459 +Pt 5.64683045 6.56643085 12.62250884 +Pt 8.513482 6.56579275 12.61307711 +Pt -0.01763122 0.03204781 15.12668797 +Pt 2.8355431 0.01573142 14.93822589 +Pt 5.68314557 0.02317295 15.08403405 +Pt 1.43099733 2.42797882 14.89126123 +Pt 4.25951059 2.43471544 14.91645873 +Pt 7.10267067 2.58329592 15.06420827 +Pt 2.83654286 4.81845461 14.87162195 +Pt 5.67449062 4.94521647 14.8911918 +Pt 8.49280614 4.9488694 14.88268291 +C 6.97511442 1.19452026 17.64213671 +C 7.27596331 2.61071182 17.15136399 +C 7.0520684 0.15156871 16.56205114 +H 7.67336443 0.90649484 18.44271798 +H 5.96296121 1.14905155 18.06574018 +H 8.29922731 2.91780141 17.36889682 +H 6.56456874 3.34358217 17.52643742 +H 7.03420922 -1.13414263 17.09123495 +O 4.22463217 5.59589361 18.94859264 +O 2.75034164 5.0465595 17.3702679 +O 4.11172906 3.44049588 18.2021201 +C 3.71306078 4.59346613 18.16040035 +H 4.92089519 5.19154241 19.48980861 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2082, +label = "O=C(O)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.94649e-13,'m^2/(molecule*s)'), n=1.75192, Ea=(174.136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04085, dn = +|- 0.00515895, dEa = +|- 0.0324909 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01562144 1.62842137 12.61058764 +Pt 2.82636615 1.61583013 12.61540393 +Pt 5.6637695 1.63059249 12.61617861 +Pt 1.41154903 4.06027397 12.61700886 +Pt 4.24111444 4.07672046 12.59079955 +Pt 7.07099361 4.06205687 12.62030353 +Pt 2.84208419 6.53418595 12.61698294 +Pt 5.66737256 6.52917957 12.61677508 +Pt 8.46633237 6.53875412 12.61610408 +Pt -0.07965317 -0.05637037 14.95972453 +Pt 2.87546123 -0.0521736 15.08668032 +Pt 5.62865533 -0.02791788 14.92591183 +Pt 1.39403788 2.51356467 14.9604161 +Pt 4.23494734 2.45108914 14.91956687 +Pt 7.01409353 2.44888619 15.04952186 +Pt 2.80711605 4.8901481 14.92310849 +Pt 5.63252683 4.86907687 14.92024382 +Pt 8.47106185 4.90050461 14.93489731 +O 6.53586132 1.20535583 17.84366273 +O 7.41834365 3.32477745 17.94679474 +C 7.33993061 2.23178713 17.42379404 +H 5.98326254 1.53682381 18.57723795 +O 2.56433592 0.23164619 18.0529998 +C 0.9939869 1.03213462 16.28546381 +C 2.11438115 0.42465811 16.967038 +H -0.04522265 1.64701411 17.00045117 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2083, +label = "OCC[Pt] + vacantX <=> OC[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61515e-14,'m^2/(molecule*s)'), n=1.71856, Ea=(197.325,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09965, dn = +|- 0.0122386, dEa = +|- 0.0770782 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *2 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01914034 1.64081199 12.64588518 +Pt 2.83460069 1.63619791 12.58072252 +Pt 5.67643859 1.65078464 12.62191412 +Pt 1.41618722 4.09454067 12.58594026 +Pt 4.25142365 4.09298801 12.601043 +Pt 7.07801217 4.06457411 12.64990163 +Pt 2.84092192 6.54382176 12.60862519 +Pt 5.65140063 6.54855334 12.61550975 +Pt 8.48758883 6.53734593 12.57300691 +Pt 0.03999033 -0.04763977 15.00056447 +Pt 2.85685506 0.00959961 14.92258705 +Pt 5.64680289 -0.00200256 14.88534132 +Pt 1.44402631 2.46657744 14.88801839 +Pt 4.23607982 2.4603018 14.91793946 +Pt 7.08130028 2.48942567 15.12077308 +Pt 2.83213482 4.89613434 14.92773171 +Pt 5.67200511 4.92240356 14.94289003 +Pt 8.5154038 4.93480199 14.92380125 +O 8.49585539 -0.23334143 18.43435305 +C 8.21002675 0.50386013 17.330267 +C 7.04959017 2.3842981 17.08133307 +H 7.25963988 0.30883308 16.83626245 +H 8.98407311 1.22108051 17.10502558 +H 6.129338 2.09447642 17.58476724 +H 7.72291628 3.02602047 17.64607039 +H 7.82387084 -0.92168988 18.55780745 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2084, +label = "NC[Pt] + [Pt]C#N <=> NC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.4653e-14,'m^2/(molecule*s)'), n=1.84274, Ea=(111.587,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03129, dn = +|- 0.00396947, dEa = +|- 0.0249996 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00598627 1.63582244 12.5745437 +Pt 2.8362565 1.63594743 12.57784238 +Pt 5.67096918 1.63645331 12.58330196 +Pt 1.43547679 4.09249665 12.61625375 +Pt 4.25530194 4.10081177 12.64992578 +Pt 7.06847765 4.09642403 12.63610898 +Pt 2.83883908 6.52236527 12.61872062 +Pt 5.67118077 6.5148094 12.63015593 +Pt 8.50275501 6.53695957 12.59405338 +Pt 0.02166392 0.0241313 14.90137131 +Pt 2.85431661 0.01592245 14.90855091 +Pt 5.66928653 0.01880692 14.9117686 +Pt 1.42574619 2.43514978 14.91469974 +Pt 4.26078887 2.43303704 14.8926144 +Pt 7.10932415 2.43157073 14.92054345 +Pt 2.8096377 4.9106834 15.05380614 +Pt 5.72172775 4.8947083 15.1207368 +Pt 8.51743655 4.9015115 14.91993916 +N 6.28617017 5.68000608 17.93034448 +C 5.66937138 4.77500563 17.15228818 +H 5.68503788 3.77455493 17.5887069 +H 4.22379574 4.96139935 17.12445788 +H 6.71644799 5.42129971 18.80735164 +H 6.42404486 6.63005982 17.6115756 +N 2.24923934 5.08955801 18.06965708 +C 2.93318958 4.99981145 17.09759431 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2085, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60445e-16,'m^2/(molecule*s)'), n=1.08605, Ea=(186.925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00831, dn = +|- 0.00106596, dEa = +|- 0.00671339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03254161 1.66467423 12.65817953 +Pt 2.83164273 1.64211416 12.58741359 +Pt 5.68933828 1.66441507 12.65850898 +Pt 1.41279152 4.08745447 12.58408138 +Pt 4.24460975 4.08646896 12.58224085 +Pt 7.07586263 4.05769338 12.6431099 +Pt 2.83081361 6.54399551 12.58131097 +Pt 5.66102397 6.55349123 12.57238763 +Pt 8.48888958 6.54747998 12.56994097 +Pt 0.00333884 0.00456111 14.88942603 +Pt 2.82651048 0.01706315 14.91267232 +Pt 5.63810762 -0.00253841 14.87674062 +Pt 1.42783415 2.46791677 14.91385429 +Pt 4.23140748 2.46374981 14.92765257 +Pt 7.06311948 2.4265205 15.42237883 +Pt 2.82428099 4.90972996 14.90858658 +Pt 5.63763372 4.94119056 14.86462893 +Pt 8.49988469 4.92692498 14.874045 +O 8.0038129 5.41048865 18.67184555 +C 8.0607815 3.99247477 18.4381384 +C 6.87063317 3.51533854 17.60625467 +H 8.10238885 3.4438874 19.38696324 +H 8.99544215 3.81931246 17.90566922 +H 5.97332863 3.25457086 18.16634598 +H 6.58708106 4.33178092 16.92781607 +H 7.20808424 5.61360963 19.18329673 +O 8.5009498 1.35727322 17.70834895 +C 6.19657349 0.79065173 17.99594402 +C 7.3442817 1.59151888 17.39755328 +H 5.21857962 1.09747713 17.63135666 +H 6.36067662 -0.26598173 17.77041477 +H 6.24006145 0.90719498 19.08480861 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2086, +label = "O=CC=[Pt] + O=CO[Pt] <=> O=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69488e-10,'m^2/(molecule*s)'), n=0.897478, Ea=(128.542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06214, dn = +|- 0.0077675, dEa = +|- 0.0489195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02816565 1.61928511 12.61178813 +Pt 2.83302334 1.63634711 12.59478727 +Pt 5.65139365 1.62595958 12.61225299 +Pt 1.39021713 4.08154191 12.60745247 +Pt 4.23678385 4.07912785 12.61711632 +Pt 7.05351775 4.07384508 12.59523855 +Pt 2.81999242 6.52509949 12.58233664 +Pt 5.64148054 6.52133035 12.62259186 +Pt 8.47292396 6.51904766 12.60541668 +Pt -0.03987891 -0.03126259 14.94964582 +Pt 2.77299547 -0.02266568 14.93330782 +Pt 5.63848109 -0.05159232 14.89181103 +Pt 1.37057769 2.40780956 14.92140127 +Pt 4.13096187 2.37885467 14.92244142 +Pt 7.09321594 2.39586716 14.99571056 +Pt 2.7847339 4.88860983 14.91098682 +Pt 5.63096281 4.92824124 15.01472534 +Pt 8.46461344 4.87898823 14.97234191 +O 8.31379323 3.57858181 18.16401102 +C 7.57437904 4.33189063 17.54713061 +C 6.78426859 3.89311767 16.34300503 +H 7.34846822 5.35839065 17.89073497 +H 5.73054219 3.25950086 16.91204536 +O 4.61041967 2.61741395 17.08002651 +O 3.69558551 0.68500983 17.83418096 +C 4.40348677 1.66172137 17.99482406 +H 4.94776018 1.85998845 18.93142261 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2087, +label = "[Pt]N=C + O=C=C[Pt] <=> C=NC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18596e-08,'m^2/(molecule*s)'), n=1.11397, Ea=(110.5,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01279, dn = +|- 0.00163735, dEa = +|- 0.010312 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02933837 1.64171721 12.66032664 +Pt 2.81073246 1.64690422 12.58663545 +Pt 5.65446801 1.63360177 12.64958994 +Pt 1.40689404 4.09904154 12.59756557 +Pt 4.22648579 4.10017324 12.59579249 +Pt 7.06799805 4.06981876 12.61475 +Pt 2.82651218 6.55300897 12.61772048 +Pt 5.64475948 6.56571741 12.59609309 +Pt 8.50321196 6.56746843 12.62848174 +Pt 0.0235868 0.01782095 15.04137283 +Pt 2.79791262 0.03134121 14.92778065 +Pt 5.64078498 0.03953488 15.02972224 +Pt 1.40242635 2.48829596 14.92260563 +Pt 4.1890391 2.48900322 14.90078953 +Pt 7.04327776 2.54607481 15.08483967 +Pt 2.80340975 4.9214118 14.96023105 +Pt 5.63858981 4.94826934 14.89155213 +Pt 8.45920093 4.93860199 14.90777426 +N 6.85908847 2.25438883 17.05626763 +C 6.62047901 3.08781868 17.97603593 +H 6.52054304 4.1676937 17.81660427 +H 6.50801256 2.71711186 18.99930152 +O 8.51821464 -0.52657688 17.90293075 +C 6.37515915 -0.20765567 16.80478149 +C 7.8277259 -0.30373984 16.93390166 +H 5.75441391 -0.34225288 17.69313014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2088, +label = "C=C(O)[Pt] + N[Pt] <=> NC(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53118e-12,'m^2/(molecule*s)'), n=0.869309, Ea=(-10.2921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03782, dn = +|- 0.00478314, dEa = +|- 0.0301241 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {11,S} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {9,S} +2 *1 N u0 p1 c0 {3,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03597273 1.64961735 12.64376016 +Pt 2.80402125 1.64438041 12.55735691 +Pt 5.66514099 1.65451041 12.59967546 +Pt 1.39352934 4.10516798 12.62524123 +Pt 4.25967022 4.10857361 12.61653581 +Pt 7.08323321 4.09699714 12.64462385 +Pt 2.82633291 6.5476817 12.5964428 +Pt 5.64517482 6.51206761 12.64672566 +Pt 8.48331518 6.54346398 12.60194128 +Pt -0.01814552 0.01490444 14.95490421 +Pt 2.79503589 0.05549097 14.89032692 +Pt 5.6580483 0.03166529 14.89206648 +Pt 1.40052609 2.45906303 14.92319315 +Pt 4.18065067 2.44517108 14.86922424 +Pt 7.04947933 2.44408884 15.07469755 +Pt 2.82809697 4.92146403 14.9146087 +Pt 5.66726089 4.90950132 15.10667684 +Pt 8.52879974 4.961426 15.01543901 +O 5.45681909 4.87189161 18.00334814 +C 6.55053792 2.94303181 17.04818886 +C 6.0010886 4.31760004 16.93303694 +H 5.77142884 2.27425155 17.42750293 +H 7.44831307 2.86849203 17.65871402 +H 5.0077322 5.69869895 17.74129433 +N 8.29389988 5.16368106 17.04257597 +H 9.0474488 4.65922697 17.51392693 +H 8.40313932 6.1486094 17.28662824 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2089, +label = "CC(O)=[Pt] + CN=[Pt] <=> CC(O)[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.58671e-09,'m^2/(molecule*s)'), n=0.416597, Ea=(94.7846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02941, dn = +|- 0.00373464, dEa = +|- 0.0235207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00919512 1.66514331 12.63978607 +Pt 2.84591377 1.6190643 12.61161515 +Pt 5.70254055 1.66376888 12.64142182 +Pt 1.41715966 4.10982611 12.61983954 +Pt 4.26912342 4.10787347 12.61873333 +Pt 7.0913372 4.08480598 12.62913374 +Pt 2.84507774 6.55190764 12.58952342 +Pt 5.67714008 6.55963487 12.60323765 +Pt 8.5013872 6.55757481 12.60127297 +Pt -0.00164216 0.03692096 14.91378025 +Pt 2.84369561 0.1148964 15.05284928 +Pt 5.70197736 0.03215894 14.91093544 +Pt 1.45802502 2.47695817 14.92346062 +Pt 4.24770057 2.4645264 14.91845309 +Pt 7.09079319 2.44596052 15.21519812 +Pt 2.84871102 4.92825241 14.92892119 +Pt 5.57918785 4.89674911 14.92415561 +Pt 8.60680367 4.89962823 14.92723694 +O 8.36855639 2.24368044 17.85637901 +C 6.03725356 2.1008331 18.11208979 +C 7.18646575 2.62032338 17.27685885 +H 5.09095991 2.53543464 17.79042792 +H 5.98081983 1.01316398 17.99956403 +H 6.21481688 2.33304602 19.16856249 +H 9.10912509 2.46316112 17.24809763 +N 7.09150814 5.61339403 16.10809135 +C 7.08513871 5.311555 17.43765103 +H 8.01405712 5.4808632 17.98672049 +H 6.16099637 5.51244835 17.98276745 +H 7.10527765 3.91512065 17.37395739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2090, +label = "ON=[Pt] + N=C=[Pt] <=> ON=C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.21496e-06,'m^2/(molecule*s)'), n=-0.0103038, Ea=(152.703,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00748, dn = +|- 0.000960606, dEa = +|- 0.00604987 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,D} {7,S} +6 *3 C u0 p0 c0 {5,D} {8,D} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {6,S} +3 *2 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {5,D} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01641275 1.65896775 12.62764073 +Pt 2.82283447 1.66880179 12.62856994 +Pt 5.70198391 1.67078977 12.64592204 +Pt 1.42727059 4.08471695 12.62284747 +Pt 4.25820383 4.10270291 12.5969234 +Pt 7.09049591 4.07713848 12.63798244 +Pt 2.83830219 6.55338847 12.57729 +Pt 5.68042899 6.54854335 12.57892704 +Pt 8.50344287 6.56769498 12.56518014 +Pt 0.02173428 0.01076697 14.87547737 +Pt 2.86322404 0.02359524 14.9155168 +Pt 5.67337682 0.02116178 14.91301668 +Pt 1.48287551 2.49835369 15.0659569 +Pt 4.26950075 2.49164448 14.92647412 +Pt 7.0633812 2.51213817 15.09089331 +Pt 2.86538381 4.96891989 14.91412989 +Pt 5.66940677 4.96912787 14.92006256 +Pt 8.51688755 4.99983335 14.88495204 +O 7.04198352 3.4251495 17.75348795 +N 7.60754464 2.44235698 16.96380749 +H 7.6569512 3.55214838 18.50433784 +N 1.72121343 2.52967114 18.07952592 +C 1.21109255 2.51642921 16.97544878 +H 1.29516103 2.4080344 18.98759641 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2091, +label = "NN[Pt] + NC=[Pt] <=> NN=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.65733e-20,'m^2/(molecule*s)'), n=2.80025, Ea=(94.3489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02281, dn = +|- 0.00290635, dEa = +|- 0.0183041 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01340209 1.63869407 12.63636949 +Pt 2.83129339 1.62704325 12.58128879 +Pt 5.68029712 1.61629494 12.65743816 +Pt 1.41721903 4.08086508 12.59644859 +Pt 4.24892451 4.08228559 12.58217637 +Pt 7.08142741 4.0556579 12.6360239 +Pt 2.82106532 6.53975899 12.62775982 +Pt 5.67188934 6.52925481 12.56685861 +Pt 8.51995272 6.54669589 12.62638003 +Pt 0.04097371 -0.04257284 14.89416338 +Pt 2.81910949 -0.0198842 14.91248684 +Pt 5.65306992 -0.05265154 15.11563736 +Pt 1.44342964 2.43567738 14.92002288 +Pt 4.23283887 2.44470066 14.89703375 +Pt 7.08475915 2.42911886 15.09016988 +Pt 2.8476046 4.87091292 14.92151701 +Pt 5.65692813 4.89881416 14.91464639 +Pt 8.50310335 4.89182088 14.91459698 +N 6.26424755 3.03018234 17.8000046 +N 7.06690403 2.21348395 17.11659569 +H 5.62569138 3.64587458 17.28820996 +H 5.95033313 2.68751614 18.70413607 +H 6.60071107 1.04979478 17.18807094 +N 4.68734955 0.2842666 17.92573009 +C 5.78075363 -0.00122776 17.1436446 +H 4.4942462 -0.2821802 18.73971374 +H 3.8808249 0.71836114 17.49417755 +H 6.42683704 -0.75205321 17.60826432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2092, +label = "ON[Pt] + NC#[Pt] <=> ON=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73345e-14,'m^2/(molecule*s)'), n=1.60807, Ea=(144.28,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02754, dn = +|- 0.00349996, dEa = +|- 0.0220427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *3 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01341779 1.63936172 12.63861308 +Pt 2.81840436 1.64223429 12.59770035 +Pt 5.67509431 1.65032199 12.63872654 +Pt 1.42283895 4.05257585 12.65297951 +Pt 4.24385927 4.08866124 12.59986496 +Pt 7.07773258 4.08113167 12.62246351 +Pt 2.85395267 6.54215088 12.63995209 +Pt 5.64470124 6.55012448 12.59763056 +Pt 8.51508867 6.53031527 12.55634116 +Pt 0.01299056 0.00178486 15.08248259 +Pt 2.88959996 -0.0414985 14.85545214 +Pt 5.6519605 -0.01575296 14.92104983 +Pt 1.39414727 2.44073284 15.08657084 +Pt 4.18832478 2.46106687 14.92166746 +Pt 6.98293029 2.5017952 15.0212639 +Pt 2.81765998 4.91193116 14.95225579 +Pt 5.62338383 4.93642893 14.9153606 +Pt 8.49781443 4.92705251 14.92964256 +O 7.37222651 3.51646963 17.69140081 +N 7.12377409 2.37132834 17.0070304 +H 8.18386107 1.59997877 17.04881131 +H 7.51785753 4.25476368 17.03271329 +N 1.6140495 0.90268291 17.64413504 +C 0.83024979 1.22047197 16.58968659 +H 1.22944733 0.40353443 18.43547237 +H 2.61771118 1.02988853 17.61184703 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2093, +label = "CC#[Pt] + C=C=[Pt] <=> C$[Pt] + CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.37813e-08,'m^2/(molecule*s)'), n=0.779273, Ea=(318.122,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.13062, dn = +|- 0.0158173, dEa = +|- 0.0996171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 C u0 p0 c0 {11,Q} +11 *6 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00268593 1.6435389 12.66593938 +Pt 2.82445418 1.63932348 12.59831068 +Pt 5.68690454 1.64191095 12.62238048 +Pt 1.41194364 4.06746773 12.65560043 +Pt 4.24346056 4.09172587 12.58760594 +Pt 7.0904897 4.08030964 12.59556798 +Pt 2.84972322 6.55070098 12.62960869 +Pt 5.65953552 6.54826214 12.60903563 +Pt 8.49966679 6.53486217 12.62839011 +Pt -0.0282157 0.00994356 15.07671553 +Pt 2.88906551 0.03873561 14.97706416 +Pt 5.68010611 0.01749645 14.94135932 +Pt 1.45589322 2.47572121 15.09599085 +Pt 4.24993012 2.46541119 14.89846824 +Pt 7.05727637 2.44872515 15.11920016 +Pt 2.83470988 4.91502384 14.94385962 +Pt 5.61904298 4.91282615 14.91119774 +Pt 8.54454591 4.94256153 15.04629201 +C 6.53017937 5.63317327 17.95535258 +C 7.03913752 4.18206086 16.04364925 +H 7.34958759 6.11680843 17.46635833 +H 5.55542335 5.5755316 17.5131045 +H 6.67020421 5.24883548 18.96005952 +C 1.5591506 0.71965879 17.64054284 +C 1.45749666 0.72670656 16.24874288 +H 0.66504164 0.6465183 18.25208974 +H 2.4581381 1.10250873 18.11256566 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2094, +label = "CCC=[Pt] + OC#[Pt] <=> OC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65113e-16,'m^2/(molecule*s)'), n=2.80226, Ea=(207.929,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03939, dn = +|- 0.0049772, dEa = +|- 0.0313463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *4 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01708251 1.64782083 12.65943854 +Pt 2.84079423 1.61035899 12.60309927 +Pt 5.70024395 1.61745098 12.70140764 +Pt 1.48385799 4.06174837 12.53301265 +Pt 4.28391846 4.10995653 12.60556529 +Pt 7.06671372 4.06044597 12.58875178 +Pt 2.8198629 6.56409678 12.65225652 +Pt 5.66501086 6.54592774 12.65864376 +Pt 8.50990603 6.5723129 12.58409355 +Pt -0.00455951 0.02706473 14.97006022 +Pt 2.84695662 0.0488309 15.06090604 +Pt 5.62431693 -0.04740504 15.2350325 +Pt 1.45092876 2.45141492 14.92569227 +Pt 4.25406907 2.49472223 14.88380494 +Pt 7.10393395 2.51418055 15.23154255 +Pt 2.88659284 4.92224986 14.92886 +Pt 5.74302469 4.92207082 15.04430122 +Pt 8.60591549 4.85034014 14.69326568 +C 7.63345987 4.54302624 17.55336755 +C 7.24144266 4.86896665 18.98224496 +C 6.61609828 3.91132534 16.705609 +H 8.64204625 4.1360356 17.45083846 +H 7.99582624 5.76904347 17.02575793 +H 7.11059879 3.94597275 19.55805312 +H 6.30277695 5.42773877 19.02018853 +H 8.01708414 5.46060055 19.47150241 +H 5.71866082 3.63919646 17.27384114 +O 8.35837535 7.72976633 17.75607102 +C 8.33963284 7.04069741 16.59537087 +H 8.6725197 8.64147526 17.58155468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2095, +label = "CC(C)[Pt] + O=CC=[Pt] <=> CC(C)=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.2551e-10,'m^2/(molecule*s)'), n=0.519081, Ea=(109.994,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01596, dn = +|- 0.00204004, dEa = +|- 0.0128481 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03443092 1.64186722 12.6383857 +Pt 2.81774834 1.62890578 12.57813397 +Pt 5.67181472 1.61097132 12.6851781 +Pt 1.40154604 4.08216025 12.58719587 +Pt 4.23674536 4.08007089 12.57517206 +Pt 7.061722 4.04852582 12.63136616 +Pt 2.80694186 6.54272868 12.62565881 +Pt 5.65462267 6.53693378 12.56991469 +Pt 8.50794869 6.54575481 12.63504211 +Pt 0.00554845 -0.01442597 14.90212294 +Pt 2.78763017 -0.0055106 14.90769166 +Pt 5.63927449 0.00058725 15.1132595 +Pt 1.39793827 2.44608279 14.9074626 +Pt 4.20140297 2.46198928 14.89060957 +Pt 7.0480574 2.45968562 15.22619356 +Pt 2.81599446 4.88072717 14.90098068 +Pt 5.63580124 4.91192368 14.8945564 +Pt 8.45649411 4.87381474 14.90667484 +C 8.22095952 2.11437537 18.03006462 +C 6.01422898 3.36135975 17.97134315 +C 6.91685827 2.34692899 17.28950107 +H 8.01667094 1.92046573 19.09110245 +H 8.83859727 3.01741612 17.97283114 +H 8.79543515 1.28072609 17.62394018 +H 5.90703534 3.11043453 19.03460205 +H 6.46957754 4.35651121 17.91410602 +H 5.02245123 3.41201815 17.51960779 +H 6.31738186 1.29828263 17.32029871 +O 4.23165686 -0.91116033 18.67452071 +C 4.46929787 -0.01370843 17.87500475 +C 5.71892823 -0.06091435 17.06831485 +H 3.76661916 0.8187103 17.69158121 +H 6.53568337 -0.62013054 17.53348951 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2096, +label = "C=C=[Pt] + ON=[Pt] <=> ON=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04296e-08,'m^2/(molecule*s)'), n=1.06257, Ea=(201.513,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01084, dn = +|- 0.00138881, dEa = +|- 0.0087467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {8,S} +3 *2 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03466576 1.61749241 12.63374348 +Pt 2.85823976 1.61324101 12.62128764 +Pt 5.67355524 1.63443219 12.66262723 +Pt 1.41126746 4.06284774 12.57119979 +Pt 4.25582147 4.06335286 12.61629105 +Pt 7.06321084 4.05029407 12.64283095 +Pt 2.82796287 6.52295335 12.57558959 +Pt 5.66125803 6.48908748 12.62770379 +Pt 8.48810634 6.52253196 12.57692429 +Pt -0.0034249 -0.06047772 14.92758482 +Pt 2.8053945 -0.06475814 14.94036224 +Pt 5.64934546 -0.07723829 14.89761458 +Pt 1.40517973 2.40549211 14.88581386 +Pt 4.11933085 2.32835399 15.00951276 +Pt 7.16369429 2.36754502 15.14798703 +Pt 2.79760793 4.88464428 14.87747173 +Pt 5.64893594 4.94826962 15.05515882 +Pt 8.51237231 4.88973768 14.88083519 +C 4.5311113 2.83060217 17.0737203 +C 5.52990471 3.37539368 16.22208724 +H 3.77919907 3.49896707 17.48332188 +H 4.75119315 1.94446329 17.66022308 +O 8.05790681 3.31641637 17.65443169 +N 7.14596056 2.41876537 17.14369568 +H 8.01336551 3.16863219 18.61898433 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2097, +label = "[Pt]=CCC=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.53509e-14,'m^2/(molecule*s)'), n=1.46011, Ea=(103.387,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01282, dn = +|- 0.00164109, dEa = +|- 0.0103355 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *1 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,D} +8 *5 X u0 p0 c0 {3,S} +9 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {17,S} +10 C u0 p0 c0 {9,S} {11,D} {14,S} +11 C u0 p0 c0 {10,D} {15,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {9,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02814493 1.63706635 12.63356288 +Pt 2.85070311 1.63750029 12.60172472 +Pt 5.69794074 1.63191735 12.63010643 +Pt 1.47273834 4.07648336 12.610837 +Pt 4.2702436 4.06832544 12.67279502 +Pt 7.09200578 4.04756527 12.62464518 +Pt 2.86258579 6.48309432 12.62218745 +Pt 5.66214748 6.51684601 12.6022044 +Pt 8.50645099 6.52839609 12.56851771 +Pt 0.0151721 0.01818354 14.92760188 +Pt 2.84589984 -0.01931068 14.8895504 +Pt 5.72498092 -0.08628867 14.85444688 +Pt 1.38822889 2.39792725 14.90045793 +Pt 4.23127958 2.31395923 14.97426247 +Pt 7.04181389 2.46251074 15.47263218 +Pt 2.91023479 4.83329851 15.16262421 +Pt 5.76294886 4.97448824 14.96739667 +Pt 8.58784673 4.87493039 14.83766351 +C 5.41400811 3.42706514 17.46908565 +C 6.42419631 4.16715789 16.6906287 +C 5.26809494 2.17468468 16.69988992 +H 5.58726216 3.33073612 18.54771434 +H 4.31422409 4.0521896 17.38742504 +H 7.19812146 4.69451158 17.24747464 +H 5.1925958 1.24707271 17.26593381 +C 2.14302739 3.90640633 17.94034466 +C 1.64005462 4.28658229 19.1320597 +C 3.04572915 4.73055739 17.15337895 +H 1.87630313 2.93250372 17.53558771 +H 0.97453022 3.63836211 19.6905785 +H 1.87481591 5.25206519 19.56719811 +H 3.3396038 5.67603161 17.62005297 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2098, +label = "[Pt]C=N + NN=[Pt] <=> N=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08619e-07,'m^2/(molecule*s)'), n=0.818293, Ea=(150.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04538, dn = +|- 0.00571777, dEa = +|- 0.0360103 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *1 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {9,S} +8 *3 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00218706 1.65511513 12.59824893 +Pt 2.86723095 1.66170203 12.62168867 +Pt 5.66638249 1.65364767 12.61747012 +Pt 1.41398161 4.11471098 12.61953829 +Pt 4.25817196 4.08046224 12.6352721 +Pt 7.08507292 4.10212387 12.59801679 +Pt 2.8486577 6.55391361 12.58110109 +Pt 5.66678443 6.53791982 12.60757636 +Pt 8.50995407 6.53396421 12.62501091 +Pt 0.02362731 0.04488185 14.9273228 +Pt 2.83100619 0.04461862 14.90502511 +Pt 5.71852781 0.04352849 14.90919688 +Pt 1.42145719 2.4795612 14.91650656 +Pt 4.22447791 2.48935366 15.0551286 +Pt 7.11175219 2.4861528 14.97315161 +Pt 2.86499684 4.96524074 14.92078889 +Pt 5.70539737 4.96858101 15.0049357 +Pt 8.59184851 4.99139092 15.01757899 +N 7.74690959 4.54007576 16.9862037 +C 6.67365436 3.96435717 16.49629934 +H 5.68678691 3.20035771 17.10546074 +H 8.30659527 4.00616942 17.65130041 +N 3.63605284 3.21540772 17.77533167 +N 4.54748523 2.61798455 17.03555123 +H 3.9422054 3.80482642 18.54387223 +H 2.70967043 3.3700766 17.37959463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2099, +label = "CC(C)=[Pt] + O=[Pt] <=> O[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.69653e-05,'m^2/(molecule*s)'), n=-0.407373, Ea=(79.9616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02482, dn = +|- 0.00315909, dEa = +|- 0.0198958 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 O u0 p2 c0 {12,D} +12 *6 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 O u0 p2 c0 {11,S} {12,S} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01935652 1.65767206 12.64731276 +Pt 2.83094375 1.63338602 12.59815267 +Pt 5.68900236 1.65574484 12.62710454 +Pt 1.41252867 4.10413503 12.62519408 +Pt 4.27693781 4.11245341 12.63486199 +Pt 7.0787427 4.07032883 12.62006158 +Pt 2.84229826 6.54566292 12.5842663 +Pt 5.66745922 6.54726511 12.59154637 +Pt 8.49761007 6.55384067 12.57115181 +Pt 0.01156677 0.01295853 14.9165333 +Pt 2.85008309 0.1146031 14.91809584 +Pt 5.68748819 0.01140709 14.88460747 +Pt 1.44528032 2.46145906 14.93792085 +Pt 4.23625424 2.46260671 14.90333528 +Pt 7.10927568 2.41174128 15.21339938 +Pt 2.84882723 4.92451222 14.93372312 +Pt 5.59680114 4.86998747 14.9442773 +Pt 8.58639824 4.88608788 14.85937178 +C 5.91569877 1.98076862 17.96254209 +C 7.76428642 3.64832428 17.82418001 +C 6.97295993 2.69031736 17.17008238 +H 5.66624309 2.54661302 18.86590917 +H 6.33132005 1.0136202 18.27628453 +H 5.00793283 1.76987826 17.39669588 +H 8.78362696 3.81291859 17.48137961 +H 7.62069067 3.75835505 18.90004681 +H 7.29652595 4.7450806 17.17797595 +O 7.10389772 5.59297079 16.25054185 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2100, +label = "[Pt]CCC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.38832e-11,'m^2/(molecule*s)'), n=0.585787, Ea=(143.643,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01214, dn = +|- 0.00155517, dEa = +|- 0.00979442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *1 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02080992 1.64064963 12.62743687 +Pt 2.8235587 1.62423368 12.59677379 +Pt 5.66945561 1.63893011 12.6167472 +Pt 1.39322778 4.10937052 12.62549508 +Pt 4.26589922 4.11276092 12.62652992 +Pt 7.07246124 4.07175767 12.63592163 +Pt 2.83135301 6.53796411 12.5812747 +Pt 5.67570465 6.53621011 12.6384696 +Pt 8.47465633 6.53062639 12.62573972 +Pt 0.00507178 -0.04126866 14.9016071 +Pt 2.83760661 0.1124685 15.0550115 +Pt 5.65338813 -0.0462843 14.88320142 +Pt 1.4152779 2.45951194 14.90584105 +Pt 4.22484151 2.46731534 14.8959434 +Pt 7.0632401 2.30616192 15.11777344 +Pt 2.82323335 4.89525209 14.93351239 +Pt 5.64958887 4.86217799 15.07214622 +Pt 8.48779585 4.84808865 15.04924252 +C 7.1087913 3.83173074 17.66286335 +C 6.92392312 2.37290606 17.20795689 +C 7.07967953 4.71547746 16.44351506 +H 6.31468397 4.13495379 18.35869149 +H 8.07153024 3.9687131 18.17045414 +H 7.68639767 1.71516871 17.62403207 +H 5.93558911 1.99390173 17.46660959 +N 2.05321186 0.51497598 17.92048753 +C 2.97154531 -0.1014519 17.11006717 +H 3.98620935 -0.0144542 17.50575378 +H 2.82192212 -1.3191497 17.03667964 +H 2.31265467 0.90149388 18.81405801 +H 1.10528643 0.64435732 17.60579399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2101, +label = "O=CC=[Pt] + C$[Pt] <=> C#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2644e-08,'m^2/(molecule*s)'), n=0.841302, Ea=(99.6254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05594, dn = +|- 0.00701244, dEa = +|- 0.0441641 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {8,D} +5 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0424087 1.62901705 12.6528922 +Pt 2.7902257 1.59984615 12.57614207 +Pt 5.66104602 1.63079378 12.60286451 +Pt 1.41921164 4.08277756 12.57984769 +Pt 4.26329229 4.1182366 12.59427681 +Pt 7.07007448 4.07956277 12.63024016 +Pt 2.82831196 6.55062153 12.61991983 +Pt 5.69923908 6.5062492 12.73218506 +Pt 8.49093185 6.5468959 12.6248173 +Pt 0.04580278 -0.03014226 14.97319698 +Pt 2.82163551 -0.04246285 15.18198631 +Pt 5.77833136 -0.04879953 15.02731397 +Pt 1.36375733 2.45605884 14.91177533 +Pt 4.11830434 2.50299932 14.81439815 +Pt 7.1015682 2.44811143 15.06580663 +Pt 2.82771374 4.90802509 14.9169381 +Pt 5.65853002 4.85353802 15.19234272 +Pt 8.53088104 4.88948418 14.8891182 +O 4.76674518 3.08133504 18.59133642 +C 5.26105512 2.77236099 17.55468874 +C 6.24548972 3.43170905 16.64886575 +H 4.82685121 1.57120841 17.04895532 +H 6.98076052 3.90915414 17.3084312 +C 4.37463245 0.91512636 15.9652696 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2102, +label = "N[Pt] + ON=[Pt] <=> N=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10442e-09,'m^2/(molecule*s)'), n=1.42797, Ea=(124.548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03351, dn = +|- 0.00424679, dEa = +|- 0.0267462 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {7,S} +6 *1 N u0 p1 c0 {5,S} {8,D} +7 H u0 p0 c0 {5,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0234168 1.67431568 12.63899667 +Pt 2.85181241 1.66830154 12.60325523 +Pt 5.6784982 1.68204282 12.62965854 +Pt 1.44162235 4.11053966 12.58031048 +Pt 4.2776089 4.09945748 12.65095021 +Pt 7.09837861 4.12148933 12.60593664 +Pt 2.84814386 6.5689104 12.57703072 +Pt 5.66025089 6.53391154 12.64594083 +Pt 8.51003656 6.58234052 12.57544089 +Pt 0.05144245 0.08456351 14.94179521 +Pt 2.87142053 0.07219148 14.9092431 +Pt 5.73127118 0.08881769 14.89890594 +Pt 1.43448828 2.53310452 14.93429035 +Pt 4.17664845 2.5317435 14.97544951 +Pt 7.19224275 2.55431723 15.04698392 +Pt 2.87511067 5.02412338 14.90483337 +Pt 5.76378445 5.03728175 15.05846704 +Pt 8.6216279 5.03689109 14.87422568 +N 6.47305722 3.78573473 16.52344212 +H 7.19342042 4.21120956 17.11470902 +H 5.43019005 3.11812265 17.07291168 +O 3.41934303 3.05645149 17.72931996 +N 4.38985621 2.53110874 16.92483343 +H 2.55799077 2.88296723 17.27842102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2103, +label = "CN=[Pt] + OC#[Pt] <=> OC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.76571e-10,'m^2/(molecule*s)'), n=1.62236, Ea=(226.229,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01544, dn = +|- 0.00197443, dEa = +|- 0.0124349 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01508711 1.63647873 12.61812619 +Pt 2.8411011 1.63586659 12.61771085 +Pt 5.6601516 1.62024753 12.62945168 +Pt 1.41278481 4.08037039 12.5809202 +Pt 4.25210395 4.08940314 12.60182349 +Pt 7.06854798 4.08978125 12.60234029 +Pt 2.80378736 6.55462692 12.64300444 +Pt 5.66094019 6.51427811 12.60823323 +Pt 8.51772969 6.55459511 12.64382979 +Pt 0.02998291 -0.02596599 14.92555651 +Pt 2.79872777 -0.02601659 14.9264846 +Pt 5.66313173 -0.07327359 15.17745118 +Pt 1.4131394 2.43775102 14.91642797 +Pt 4.14869406 2.41923247 14.94632879 +Pt 7.17120833 2.41880264 14.94707438 +Pt 2.80676033 4.88763135 14.90154527 +Pt 5.65959163 4.96837381 15.05737057 +Pt 8.51248683 4.88891602 14.90322538 +N 5.66078792 3.16287898 16.10650689 +C 5.6575732 2.93531131 17.47201794 +H 6.58012934 3.22418978 17.98179477 +H 4.74228591 3.24841424 17.98028097 +H 5.65141616 1.59907977 17.48254734 +O 5.63762496 -0.72401237 17.96154945 +C 5.65838475 0.2161562 17.04077388 +H 5.62245924 -0.34199426 18.8587938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2104, +label = "CO[Pt] + O=CO[Pt] <=> O=[Pt] + COC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28666e-16,'m^2/(molecule*s)'), n=1.09248, Ea=(149.738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02774, dn = +|- 0.00352532, dEa = +|- 0.0222024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {9,S} {11,S} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {7,S} {8,D} {10,S} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 +10 *4 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01255815 1.63548494 12.59843399 +Pt 2.82350539 1.63556735 12.57656652 +Pt 5.66812058 1.64281178 12.61531811 +Pt 1.41542924 4.06231211 12.64375206 +Pt 4.235964 4.09159334 12.58727412 +Pt 7.06842166 4.06824375 12.62894473 +Pt 2.85394202 6.545809 12.6425082 +Pt 5.65422451 6.53932283 12.5828069 +Pt 8.49885785 6.52820274 12.56359121 +Pt -0.10954437 -0.01910633 14.95355747 +Pt 2.86636836 -0.02394681 14.85825145 +Pt 5.60391484 -0.00466239 14.91803737 +Pt 1.37081048 2.54462745 14.93047312 +Pt 4.19540418 2.47327302 14.89252747 +Pt 6.99941554 2.50313182 14.99728936 +Pt 2.80034972 4.91784013 14.94401808 +Pt 5.61445446 4.93472089 14.91038511 +Pt 8.46061943 4.9503951 14.93567411 +O 7.26662386 2.33998751 17.17846061 +C 6.10253089 1.99527546 17.97802868 +H 6.31287184 2.23896228 19.02020678 +H 5.27717745 2.60365057 17.61010668 +H 5.86217204 0.93296754 17.89310814 +O 0.9198506 1.12088891 16.3794358 +O -0.03844249 0.76950767 18.58925716 +C 0.1377792 1.6739374 17.81244479 +H 0.7535422 2.57125991 17.94749236 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2105, +label = "[Pt]C=CC#[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15063e-20,'m^2/(molecule*s)'), n=2.38742, Ea=(32.2201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03428, dn = +|- 0.00434203, dEa = +|- 0.027346 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01196677 1.63717954 12.62408022 +Pt 2.83715041 1.60713937 12.60316003 +Pt 5.68266145 1.65533878 12.62807617 +Pt 1.44612924 4.08425852 12.57387086 +Pt 4.28746682 4.07859294 12.63607843 +Pt 7.09761227 4.09118824 12.63309735 +Pt 2.86291248 6.53662483 12.57004623 +Pt 5.70916748 6.51164949 12.70153413 +Pt 8.49765082 6.55694029 12.61772516 +Pt 0.04956265 -0.00303369 14.92865431 +Pt 2.86532298 -0.0172263 15.18000389 +Pt 5.76696789 -0.00019828 14.87736998 +Pt 1.44636585 2.45807218 14.88868674 +Pt 4.23083435 2.42623109 14.9377149 +Pt 7.2005371 2.51964424 15.09454168 +Pt 2.9033394 4.93570602 14.90897724 +Pt 5.77501298 4.88918678 15.15922849 +Pt 8.62986332 4.94738837 14.88450236 +C 5.56293605 2.87478061 17.51236279 +C 6.48580532 3.67768134 16.70640094 +C 4.53337895 2.35616159 16.807245 +H 5.74288835 2.71139842 18.5715891 +H 7.26972254 4.16209659 17.29361364 +C 1.90957071 0.22280481 18.10316575 +C 3.12104227 0.15202719 17.20050261 +H 1.35035852 -0.71770583 18.04458254 +H 1.22769079 1.02722053 17.82162289 +H 2.2205286 0.37028637 19.14480645 +H 3.88628252 -0.55337384 17.54189215 +H 3.7131598 1.23176721 17.28733169 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2106, +label = "CC[Pt] + [Pt] <=> C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0008981,'m^2/(molecule*s)'), n=-2.17498, Ea=(196.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03768, dn = +|- 0.00476545, dEa = +|- 0.0300127 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {3,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00673679 1.64444733 12.58541083 +Pt 2.82449919 1.63719593 12.58692567 +Pt 5.65919603 1.63603363 12.59965798 +Pt 1.40473336 4.08670562 12.58599141 +Pt 4.25403919 4.09635178 12.62707786 +Pt 7.0481591 4.10322894 12.65313242 +Pt 2.82514621 6.54085382 12.59517477 +Pt 5.6578087 6.52708704 12.62738703 +Pt 8.48974303 6.53962087 12.60011182 +Pt -0.01554645 0.02423163 14.90646039 +Pt 2.83522328 0.02114646 14.92038235 +Pt 5.65602353 0.00323186 14.93591345 +Pt 1.40944605 2.45458776 14.93148135 +Pt 4.22911893 2.43683065 14.9154601 +Pt 7.08478675 2.43395177 14.93093408 +Pt 2.80190218 4.90388927 14.90961851 +Pt 5.66815885 4.90109311 15.09374654 +Pt 8.5130259 4.90675522 14.92940908 +C 4.36894994 5.9023959 18.28441016 +C 5.67891873 4.85614006 17.15732543 +H 4.73566301 5.6044949 17.02813595 +H 4.71381464 5.41436218 19.18611282 +H 4.61809174 6.9584956 18.22918212 +H 5.40080494 3.89438175 17.57162589 +H 6.54832558 5.32800363 17.60021015 +H 11.8243802 5.68041773 18.04544236 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2107, +label = "C=CC=[Pt] + CC#[Pt] <=> CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2363e-14,'m^2/(molecule*s)'), n=1.78388, Ea=(218.588,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03055, dn = +|- 0.00387671, dEa = +|- 0.0244154 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0372355 1.65280407 12.61409633 +Pt 2.86011573 1.64989624 12.63075755 +Pt 5.65144838 1.6568045 12.69416684 +Pt 1.41899147 4.08132783 12.56004981 +Pt 4.26638439 4.07770984 12.62037321 +Pt 7.08215047 4.05801964 12.65367715 +Pt 2.8116097 6.55732621 12.58133742 +Pt 5.69036204 6.49625757 12.59753244 +Pt 8.53218671 6.56254079 12.6304101 +Pt 0.06753367 -0.03376551 14.82914586 +Pt 2.83193935 -0.02287457 14.93618859 +Pt 5.66513785 -0.03734254 15.08084042 +Pt 1.37385768 2.45146987 14.87718287 +Pt 4.08733496 2.43372243 15.08726755 +Pt 7.1612163 2.43979232 15.23099215 +Pt 2.82095011 4.93420093 14.84228289 +Pt 5.69817473 4.9451653 15.04123878 +Pt 8.5351558 4.92290522 14.88424863 +C 5.0601591 2.84951118 16.93762526 +C 3.7005889 2.76278449 17.24727123 +C 6.14500342 3.70109287 16.62181679 +H 5.61958993 1.56982976 17.09286266 +H 3.31635462 1.8545505 17.70053132 +H 3.11913969 3.66726695 17.40905142 +H 6.78547496 4.08683167 17.41544581 +C 7.37144685 0.51303583 17.77750909 +C 6.56957909 0.93173569 16.56065732 +H 6.77809002 -0.17812651 18.3868079 +H 8.31012776 0.02554775 17.50472907 +H 7.61281497 1.3920068 18.38618309 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2108, +label = "OC[Pt] + NO[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.58344e-13,'m^2/(molecule*s)'), n=1.792, Ea=(104.208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04186, dn = +|- 0.0052833, dEa = +|- 0.0332741 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0015994 1.63518076 12.57468616 +Pt 2.82837142 1.62677067 12.58255462 +Pt 5.6637683 1.62922761 12.5836665 +Pt 1.43156828 4.08648024 12.61790785 +Pt 4.25728764 4.0928578 12.64057467 +Pt 7.04752038 4.09009397 12.64529471 +Pt 2.8312184 6.52337377 12.60649963 +Pt 5.65971786 6.51217164 12.62451619 +Pt 8.4903463 6.52708503 12.59086274 +Pt 0.00968554 -0.0036524 14.89638811 +Pt 2.83995645 -0.008328 14.91718192 +Pt 5.65015258 -0.00906547 14.91070562 +Pt 1.40763964 2.40293171 14.922775 +Pt 4.24657268 2.41134355 14.90002293 +Pt 7.09404268 2.39484224 14.9260444 +Pt 2.77726295 4.87032836 14.96011967 +Pt 5.72204631 4.85374236 15.13493549 +Pt 8.49144826 4.87788887 14.9177517 +O 6.30868849 5.78691642 17.89877708 +C 5.68811248 4.82220628 17.16810212 +H 5.91152492 3.86003265 17.63733933 +H 4.31738629 4.96859855 17.19243804 +H 6.17369065 6.65520407 17.47308102 +O 3.1158775 4.91179297 17.16569469 +N 2.50583611 5.82316434 18.04407472 +H 2.2272234 6.64673437 17.50463266 +H 1.67548714 5.3598426 18.41131202 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2109, +label = "CCC[Pt] + OC#[Pt] <=> CCC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.88612e-12,'m^2/(molecule*s)'), n=0.671239, Ea=(236.628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01805, dn = +|- 0.00230459, dEa = +|- 0.0145142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00070586 1.62546277 12.62635099 +Pt 2.83011961 1.64614133 12.58248976 +Pt 5.6603138 1.65133931 12.59161703 +Pt 1.41537184 4.09896974 12.56858854 +Pt 4.2577875 4.11043899 12.62792625 +Pt 7.05116497 4.12346299 12.62707432 +Pt 2.85046275 6.56949987 12.64145342 +Pt 5.64504025 6.54282427 12.6684856 +Pt 8.49720069 6.55388756 12.58061744 +Pt -0.05225853 0.0821933 15.08332472 +Pt 2.8547481 0.03347944 14.90083941 +Pt 5.62351316 0.03703147 14.92202226 +Pt 1.43736841 2.51462201 14.91187885 +Pt 4.2348963 2.46739893 14.91892644 +Pt 7.07118992 2.50939472 14.89459653 +Pt 2.81523759 4.91169479 14.91051684 +Pt 5.7053954 4.89964264 15.12009616 +Pt 8.52982197 4.93483457 14.90438859 +C 6.80442445 4.98225446 18.01266769 +C 6.46944352 5.26136578 19.48679735 +C 5.58389392 4.97591974 17.12292943 +H 7.5442421 5.70257678 17.65017118 +H 7.27680169 3.99202439 17.92279977 +H 6.09314927 6.28161057 19.62093559 +H 7.36139392 5.16702619 20.11001046 +H 5.71467845 4.5667452 19.86522093 +H 4.76302752 4.36256121 17.51614036 +H 5.04996678 6.20097526 17.2411256 +O -0.46841957 0.58345841 17.94026101 +C 0.12555963 -0.03330765 16.94385785 +H -0.19685653 0.22754419 18.80644636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2110, +label = "CC=[Pt] + OC=[Pt] <=> CC#[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.12661e-19,'m^2/(molecule*s)'), n=2.30107, Ea=(98.97,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02317, dn = +|- 0.00295108, dEa = +|- 0.0185858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00065894 1.63546562 12.60276683 +Pt 2.8740206 1.63760579 12.63644333 +Pt 5.67069483 1.64749232 12.65432314 +Pt 1.4100443 4.07885618 12.5818507 +Pt 4.25899785 4.08026736 12.61848773 +Pt 7.07008414 4.07499179 12.64784592 +Pt 2.83376823 6.54750336 12.58311307 +Pt 5.68201389 6.50084065 12.63557342 +Pt 8.49905497 6.53500561 12.58692525 +Pt 0.03045671 -0.02075336 14.90489782 +Pt 2.84681522 -0.00648729 14.93944217 +Pt 5.65290611 0.00241166 14.9218774 +Pt 1.44968273 2.43863231 14.91309047 +Pt 4.228024 2.4805439 15.11854695 +Pt 7.19928029 2.38919797 15.03958947 +Pt 2.76780105 4.94002262 14.87104686 +Pt 5.62673453 4.91197752 15.1251983 +Pt 8.48592151 4.91440508 14.91273027 +C 4.19030838 4.09182671 17.84521687 +C 4.86129223 3.73177197 16.54720958 +H 3.2344288 4.58709451 17.64957101 +H 3.99676845 3.18960682 18.43535884 +H 4.82041036 4.77103367 18.42844499 +H 5.95512051 3.09427317 17.0343782 +O 6.95552231 1.36648556 17.81573023 +C 7.06545477 2.48667617 17.05698027 +H 7.68877511 3.22475066 17.57 +H 6.55568496 0.65498202 17.27006399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2111, +label = "C=[Pt] + [Pt] <=> C#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000199168,'m^2/(molecule*s)'), n=-0.556017, Ea=(74.9623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03702, dn = +|- 0.00468312, dEa = +|- 0.0294941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {3,D} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 *4 C u0 p0 c0 {5,S} {6,T} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00619752 1.65152592 12.62390076 +Pt 2.85938219 1.65103004 12.6071312 +Pt 5.67843731 1.64875661 12.61347222 +Pt 1.40913048 4.0959966 12.61025402 +Pt 4.26671506 4.09365951 12.61336029 +Pt 7.09879537 4.09920638 12.65399223 +Pt 2.84324264 6.54569247 12.58454881 +Pt 5.67396224 6.52567527 12.62293886 +Pt 8.49849429 6.52877103 12.61014997 +Pt 0.0248656 0.01423519 14.91896461 +Pt 2.85903813 0.04382505 14.91815414 +Pt 5.6824913 -0.01131008 14.90259356 +Pt 1.46887295 2.45417778 14.91784972 +Pt 4.24850806 2.45192501 15.01347537 +Pt 7.17998637 2.37809197 15.05530589 +Pt 2.83140415 4.92700064 14.90254939 +Pt 5.6475189 5.02720401 15.05602814 +Pt 8.55722033 4.94126992 15.07565294 +C 5.66353355 3.27301608 16.1941784 +H 5.48673943 3.17178758 17.26582656 +H 6.79272465 3.90292712 16.149437 +H 8.80720152 5.08601994 16.61033425 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2112, +label = "NN[Pt] + ON=[Pt] <=> NN=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51281e-15,'m^2/(molecule*s)'), n=2.62832, Ea=(116.759,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01146, dn = +|- 0.00146842, dEa = +|- 0.00924805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *3 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03034681 1.6440676 12.68086352 +Pt 2.81081051 1.61324437 12.54639386 +Pt 5.68937271 1.6360442 12.58404317 +Pt 1.41351183 4.09686361 12.6391272 +Pt 4.27232904 4.08864856 12.58278081 +Pt 7.10838926 4.0983524 12.63186103 +Pt 2.85121637 6.53282067 12.59312815 +Pt 5.66470556 6.5026289 12.64878048 +Pt 8.50937744 6.52725156 12.61295802 +Pt 0.0606179 -0.01744309 14.95757265 +Pt 2.87337872 -0.00273766 14.91808759 +Pt 5.74473915 0.02731924 14.8985452 +Pt 1.48900389 2.41182672 14.92887322 +Pt 4.21921545 2.39677824 14.82179667 +Pt 7.15208336 2.44355703 15.04516865 +Pt 2.93018964 4.89843959 14.90860164 +Pt 5.71011441 4.87745822 15.03852982 +Pt 8.65568356 4.95761678 15.02264642 +N 5.58498899 3.06814083 17.58535532 +N 6.39127706 3.60301108 16.60010903 +H 4.93385462 3.75603929 17.95870972 +H 5.11301124 2.20868431 17.30053753 +H 7.42019382 4.18500737 17.05492529 +O 8.57171943 5.98128308 17.6922963 +N 8.53653008 4.77588048 16.96857129 +H 8.37661645 5.71781511 18.61126379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2113, +label = "C=C=C[Pt] + O=C(O)[Pt] <=> C=C=CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48679e-19,'m^2/(molecule*s)'), n=2.16815, Ea=(104.563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00952, dn = +|- 0.0012207, dEa = +|- 0.00768793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {6,D} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00658191 1.62454593 12.5859014 +Pt 2.86752288 1.64408972 12.64920872 +Pt 5.65005994 1.65644289 12.63759236 +Pt 1.41519185 4.08436317 12.57574817 +Pt 4.26800865 4.10351623 12.61521765 +Pt 7.0903421 4.10744375 12.60559652 +Pt 2.81778198 6.57104071 12.59980983 +Pt 5.67967893 6.50617294 12.64528826 +Pt 8.52777165 6.56729536 12.64243941 +Pt 0.04816165 -0.04606725 14.93040293 +Pt 2.8236195 -0.03415843 14.96596922 +Pt 5.66863022 0.07943105 15.10905209 +Pt 1.3816187 2.43747796 14.90381555 +Pt 4.08934036 2.47680141 15.04457516 +Pt 7.18007972 2.44834285 14.89004327 +Pt 2.77915422 4.96976531 14.8407119 +Pt 5.68010154 4.85180717 15.14632929 +Pt 8.5154013 4.94548077 14.92686325 +C 4.03686587 3.20538299 17.14444227 +C 5.34258928 3.34611616 16.61944028 +C 6.49184803 2.52682438 16.78895607 +H 3.83259222 2.38303642 17.82102818 +H 3.39183085 4.07259986 17.22845398 +H 7.20940596 2.70295997 17.58983344 +O 5.10660818 0.43919053 17.96542142 +O 7.3029199 0.06013086 17.48698151 +C 6.21272292 0.52358153 17.13050255 +H 5.40030354 -0.04875219 18.75719384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2114, +label = "NN[Pt] + O=C(O)[Pt] <=> NN=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13217e-20,'m^2/(molecule*s)'), n=2.81144, Ea=(136.108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0207, dn = +|- 0.00263978, dEa = +|- 0.0166253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00779027 1.66088863 12.63225571 +Pt 2.83098814 1.65776183 12.58328176 +Pt 5.6769778 1.66409258 12.61382846 +Pt 1.43062907 4.07691986 12.65275551 +Pt 4.25055692 4.11455808 12.59718103 +Pt 7.08497042 4.09248425 12.63330204 +Pt 2.85290895 6.56603444 12.6266867 +Pt 5.65003059 6.57530169 12.59934119 +Pt 8.50933282 6.54786599 12.55776614 +Pt 0.04777176 0.05957694 15.05068265 +Pt 2.88975926 0.02416422 14.8660293 +Pt 5.65816586 0.03149317 14.90172399 +Pt 1.43784295 2.54839522 14.98237457 +Pt 4.225411 2.51538268 14.89996267 +Pt 7.01403856 2.53444209 15.01568663 +Pt 2.85058624 4.98876453 14.96073914 +Pt 5.65361528 4.98707348 14.91369005 +Pt 8.508013 4.98311264 14.93329431 +N 7.32656103 3.31145516 17.76061013 +N 6.94775066 2.29284709 17.02977605 +H 7.70534835 4.16158698 17.33566281 +H 7.45223219 3.15970154 18.75632132 +H 7.79101032 1.26632344 17.1167857 +O 0.60201274 -0.25462963 17.98287885 +O 1.36551081 1.64955552 17.07649675 +C 0.47270198 0.73037485 17.02273862 +H -0.07934059 -0.9265544 17.81122789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2115, +label = "O=CC=[Pt] + ON[Pt] <=> ON=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.3191e-12,'m^2/(molecule*s)'), n=0.754258, Ea=(86.2046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.0015055, dEa = +|- 0.00948161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01972947 1.64297591 12.66280679 +Pt 2.83636079 1.64273334 12.56559959 +Pt 5.66735235 1.66069826 12.60855845 +Pt 1.40914369 4.11181948 12.58381257 +Pt 4.24278299 4.10843863 12.57925848 +Pt 7.07807857 4.09437052 12.61819159 +Pt 2.85133859 6.57433899 12.64197219 +Pt 5.64781861 6.56948297 12.62130993 +Pt 8.49536754 6.51844728 12.6163637 +Pt -0.02271498 0.09601071 15.07207659 +Pt 2.83110499 0.06459081 14.92661408 +Pt 5.61813681 0.05967767 14.90940762 +Pt 1.46338628 2.51701977 14.85972976 +Pt 4.22169882 2.50125375 14.90829975 +Pt 7.03215441 2.52903593 15.03078346 +Pt 2.82532442 4.94228892 14.90195988 +Pt 5.63755433 4.9578453 14.89507283 +Pt 8.48675218 4.97726198 14.9946697 +O 8.52887588 4.58617088 17.19544631 +C 7.85309909 3.65332938 17.71304045 +C 7.16712088 2.58357403 17.05235783 +H 7.81481511 3.66005407 18.81406132 +H 6.27940514 2.24929092 17.59966372 +O 1.12339229 0.2627579 17.71479212 +N -0.04769695 0.29069667 17.022456 +H -0.62377652 1.39450245 17.2695692 +H 1.84572394 -0.00384061 17.07727464 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2116, +label = "CCO[Pt] + O=C=[Pt] <=> CC(=O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89554e-09,'m^2/(molecule*s)'), n=0.687898, Ea=(173.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.1062, dn = +|- 0.0130033, dEa = +|- 0.0818944 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,D} +12 *6 X u0 p0 c0 {11,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03834729 1.63469429 12.61816529 +Pt 2.85932447 1.63092404 12.61697626 +Pt 5.69756706 1.63476548 12.58823227 +Pt 1.45117478 4.07506011 12.61871547 +Pt 4.27306545 4.08764436 12.58216547 +Pt 7.11752989 4.08872061 12.58087483 +Pt 2.87801318 6.55664405 12.62426971 +Pt 5.69245342 6.55635505 12.61213486 +Pt 8.51071659 6.55644191 12.62329103 +Pt 0.07648171 -0.00993409 15.06832437 +Pt 2.88211614 -0.01300751 15.06729896 +Pt 5.72455374 -0.00293426 14.93687621 +Pt 1.48759912 2.44953548 14.99154756 +Pt 4.32754236 2.45187236 14.90615231 +Pt 7.12624805 2.45079277 14.91053577 +Pt 2.90201515 4.91936664 14.91928614 +Pt 5.72293927 4.85575121 14.87242834 +Pt 8.55056109 4.91812884 14.91455468 +O 6.57500913 2.78293806 18.11216978 +C 6.82440113 3.88337983 18.56302611 +C 10.00600233 1.94683893 17.32537363 +H 7.58764362 4.54598278 18.11164641 +H 6.29547876 4.28663279 19.44796267 +H 9.98732867 3.01369434 17.00502942 +H 9.10063332 1.76979755 17.8933038 +H 10.93917122 1.78528045 17.85370929 +O 1.4716861 -0.61120812 17.60072847 +C 1.4750226 0.11997206 16.64399511 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2117, +label = "C=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39653e-09,'m^2/(molecule*s)'), n=1.54601, Ea=(217.524,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01014, dn = +|- 0.00129931, dEa = +|- 0.00818304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00538237 1.63673632 12.61269626 +Pt 2.8459488 1.63614425 12.61178264 +Pt 5.66780699 1.62566006 12.64112599 +Pt 1.42074243 4.08082681 12.5916756 +Pt 4.25806647 4.09054437 12.61040206 +Pt 7.07752488 4.09072764 12.61183131 +Pt 2.81403427 6.55346951 12.64243067 +Pt 5.66771646 6.51909391 12.61048758 +Pt 8.52161304 6.55310826 12.64207638 +Pt 0.03134336 -0.00265951 14.92699981 +Pt 2.81786041 -0.00335117 14.92658692 +Pt 5.67215595 -0.04287842 15.15336528 +Pt 1.42364519 2.4503381 14.92702883 +Pt 4.20431686 2.46429767 14.99082726 +Pt 7.13621342 2.46474147 14.99578772 +Pt 2.81892084 4.90525371 14.91695724 +Pt 5.67129159 4.95318778 15.08212211 +Pt 8.52396124 4.90479979 14.91735641 +C 5.66230697 2.86728551 17.54217531 +C 5.65600816 3.50527466 18.72172421 +C 5.66721697 3.22927352 16.19590335 +H 5.66111147 1.51525207 17.50021271 +H 5.65052132 4.59148159 18.78368792 +H 5.65421629 2.95969055 19.66012269 +N 5.71948997 -0.78810676 17.97256876 +C 5.67621826 0.16370899 17.06963478 +H 5.75185229 -1.77402662 17.71393183 +H 5.72601917 -0.56826993 18.96171924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2118, +label = "CC(C)[Pt] + NN=[Pt] <=> CC(C)=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14317e-12,'m^2/(molecule*s)'), n=1.52896, Ea=(124.349,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01571, dn = +|- 0.00200849, dEa = +|- 0.0126494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02811177 1.64381559 12.67313772 +Pt 2.82572788 1.64908062 12.57300515 +Pt 5.67347648 1.66171715 12.63475616 +Pt 1.40757327 4.104883 12.572974 +Pt 4.24001824 4.10758735 12.58786377 +Pt 7.07007241 4.06807773 12.63336267 +Pt 2.84066915 6.56905972 12.63059241 +Pt 5.63580596 6.56736616 12.63147321 +Pt 8.48371891 6.55177545 12.56381622 +Pt -0.03906017 0.04943089 15.08220243 +Pt 2.8270265 0.04345779 14.91314302 +Pt 5.60450452 0.02366945 14.89434721 +Pt 1.42081458 2.50012558 14.88458339 +Pt 4.20975543 2.49019584 14.89895179 +Pt 7.05584804 2.53255354 15.19366874 +Pt 2.80077701 4.92454559 14.90499766 +Pt 5.64581956 4.93594217 14.90775286 +Pt 8.4782404 4.96673064 14.89622329 +C 8.17220383 3.22814515 17.92703841 +C 5.84461507 2.24040675 17.97008423 +C 7.11605225 2.45520314 17.18462685 +H 8.19166371 2.95479034 18.99127111 +H 7.93657006 4.30053177 17.87122832 +H 9.17087721 3.10956478 17.49825807 +H 5.2045966 1.46957984 17.5399627 +H 6.06669444 1.99004486 19.01524967 +H 5.27338602 3.18053617 17.97112733 +H 7.67250046 1.0152881 17.3143187 +N 0.94927152 0.09458883 17.82963172 +N -0.19973714 0.09306283 17.11329636 +H 0.90506689 0.54716428 18.73604596 +H 1.82691121 0.19500523 17.31216741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2119, +label = "CC#[Pt] + ON[Pt] <=> ON=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13604e-11,'m^2/(molecule*s)'), n=0.746479, Ea=(213.079,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01153, dn = +|- 0.0014767, dEa = +|- 0.00930024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *3 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03478765 1.61649963 12.66034158 +Pt 2.82593268 1.62296017 12.5896964 +Pt 5.68567699 1.61733416 12.66406961 +Pt 1.3930063 4.0543775 12.56611744 +Pt 4.25855301 4.05367241 12.56636175 +Pt 7.07451704 4.06458409 12.59763924 +Pt 2.82597046 6.51405532 12.59799131 +Pt 5.63009306 6.56413308 12.64218856 +Pt 8.51581118 6.56227209 12.64819522 +Pt -0.01380642 -0.11602631 15.04742356 +Pt 2.82091032 -0.05294525 14.95707068 +Pt 5.6607747 -0.12908987 15.04825659 +Pt 1.41409421 2.36778851 14.92163386 +Pt 4.2173166 2.36434328 14.92592607 +Pt 7.06052269 2.56605329 15.08346596 +Pt 2.82098753 4.73440476 14.84062401 +Pt 5.63537277 4.88902777 14.8853338 +Pt 8.49934195 4.88247866 14.8977693 +C 6.77751847 3.42885978 18.02902775 +C 6.95912278 2.4590999 16.94524835 +H 6.67825633 4.46930278 17.70249964 +H 5.88816205 3.13710699 18.60627589 +H 7.62993242 3.3379073 18.7180095 +O 7.08685462 -1.07098398 17.57971595 +N 7.07561522 -0.08595744 16.59092234 +H 7.04898417 0.99867325 17.07408996 +H 7.08014667 -1.9306547 17.08422197 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2120, +label = "NC[Pt] + O=C(O)O[Pt] <=> NC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47455e-17,'m^2/(molecule*s)'), n=2.62142, Ea=(86.6217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01983, dn = +|- 0.00252931, dEa = +|- 0.0159295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01145028 1.63047305 12.58409979 +Pt 2.84111721 1.62034618 12.59494859 +Pt 5.67386729 1.63015827 12.59438885 +Pt 1.43164716 4.07745536 12.57819625 +Pt 4.28135895 4.09650974 12.63283042 +Pt 7.07466505 4.08910786 12.62881536 +Pt 2.84236997 6.53172102 12.5863429 +Pt 5.6779064 6.51831466 12.63050353 +Pt 8.50075663 6.53497341 12.59920586 +Pt 0.00257128 -0.00354562 14.90771953 +Pt 2.86748868 0.00795743 14.93127355 +Pt 5.69651022 -0.01159167 14.91970256 +Pt 1.4261582 2.44812085 14.91747211 +Pt 4.26363593 2.43541317 14.90464247 +Pt 7.10942066 2.42052231 14.91906573 +Pt 2.82867881 4.89295168 14.91350964 +Pt 5.6724995 4.87438025 15.12377878 +Pt 8.53343006 4.87668173 14.9016372 +N 4.54218317 4.4884854 17.88404211 +C 5.7038785 4.65810341 17.23460969 +H 6.44558853 3.92753437 17.56311906 +H 6.25995903 5.95015148 17.2904885 +H 4.33037045 3.64660753 18.41017009 +H 3.75201769 5.08352733 17.66943929 +O 1.44418057 0.11865335 19.13264883 +O 2.69316267 -0.38779224 17.35865082 +O 2.98170745 1.61996702 18.36580694 +C 2.43174134 0.53230462 18.27255016 +H 1.32390978 0.8375333 19.77233503 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2121, +label = "CCO[Pt] + C=C(O)[Pt] <=> C=C(O)OCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42633e-14,'m^2/(molecule*s)'), n=-0.13127, Ea=(-10.9763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0361, dn = +|- 0.00456863, dEa = +|- 0.0287731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00801385 1.63429122 12.60939578 +Pt 2.80982576 1.61167233 12.55708612 +Pt 5.67046175 1.64178316 12.5981052 +Pt 1.41894738 4.09254046 12.59176661 +Pt 4.23994836 4.11015358 12.58168685 +Pt 7.09543664 4.0797317 12.62212882 +Pt 2.81018564 6.56406096 12.64319918 +Pt 5.67399155 6.48585914 12.65934185 +Pt 8.52602303 6.56036019 12.64410616 +Pt 0.04001002 -0.00776515 14.9271799 +Pt 2.84046766 0.01640047 14.94492956 +Pt 5.66642498 0.10238348 15.15488071 +Pt 1.43994422 2.47221918 14.91307538 +Pt 4.16919216 2.46883543 14.79660942 +Pt 7.16283238 2.45269678 14.98000506 +Pt 2.81295462 4.94845683 14.92234748 +Pt 5.6765817 4.8879093 15.02237395 +Pt 8.52745831 4.94989668 14.92826342 +O 5.53270994 3.88438582 16.97819629 +C 5.6278713 4.66763757 18.17168585 +C 4.4810458 4.30951661 19.11616994 +H 6.60426231 4.49028427 18.64706925 +H 5.59203613 5.72941617 17.90912766 +H 3.51919997 4.51069895 18.63649662 +H 4.50773049 3.25076131 19.38811975 +H 4.54772349 4.90011918 20.03526254 +O 7.66403747 2.44408437 17.81840868 +C 5.81375615 1.02955082 17.05793391 +C 6.74678276 2.18534232 16.88041001 +H 4.80787192 1.32605237 17.35290806 +H 6.23166518 0.28321915 17.74433102 +H 7.42268151 2.00545338 18.65538312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2122, +label = "CN[Pt] + C#[Pt] <=> CN=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97344e-08,'m^2/(molecule*s)'), n=0.799072, Ea=(200.291,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02577, dn = +|- 0.00327824, dEa = +|- 0.0206463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 *3 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01236819 1.63939593 12.56588765 +Pt 2.82700429 1.65313233 12.64732432 +Pt 5.61646401 1.66512666 12.63361422 +Pt 1.36609915 4.106919 12.58315477 +Pt 4.20622277 4.12655921 12.60313988 +Pt 7.04027522 4.10448521 12.63265272 +Pt 2.77671584 6.58794048 12.60708342 +Pt 5.65498924 6.50295642 12.64853842 +Pt 8.49109193 6.57789748 12.65926556 +Pt -0.01635933 -0.02342926 14.89894203 +Pt 2.73998887 0.01447768 14.97535515 +Pt 5.52278677 0.16365049 15.19271515 +Pt 1.33472648 2.49707317 14.92243155 +Pt 3.99118622 2.5683364 14.96762834 +Pt 7.18085145 2.41508494 14.88344918 +Pt 2.63498624 5.03740335 14.87298579 +Pt 5.55236125 4.88762977 15.14279599 +Pt 8.38547594 4.97188384 14.94816126 +N 4.89044807 3.49778599 16.57076605 +C 4.13976533 3.95658305 17.74279382 +H 4.8011228 4.55599273 18.37770846 +H 3.26980496 4.561246 17.46421801 +H 3.79362105 3.08437193 18.30781367 +H 5.722186 2.48222088 16.79625843 +C 6.46269452 1.41788523 16.4724917 +H 7.06280524 0.97615842 17.27689419 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2123, +label = "CCC=[Pt] + [Pt]N=C <=> CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79709e-13,'m^2/(molecule*s)'), n=1.66521, Ea=(55.7285,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0473, dn = +|- 0.00595434, dEa = +|- 0.0375003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05498997 1.63347553 12.61394672 +Pt 2.82720088 1.64604797 12.65444598 +Pt 5.62786507 1.61340969 12.6498375 +Pt 1.37870986 4.07330646 12.58121226 +Pt 4.21848235 4.08349931 12.60074428 +Pt 7.03361707 4.07751799 12.60034136 +Pt 2.77457217 6.54430488 12.62618569 +Pt 5.6248389 6.51715627 12.60690052 +Pt 8.47487437 6.549262 12.63660039 +Pt -0.07300772 -0.0186119 14.92014787 +Pt 2.71021956 -0.0461109 14.92857899 +Pt 5.57024368 -0.08891883 15.15712865 +Pt 1.29964326 2.42738631 14.92746646 +Pt 4.08807019 2.39323885 15.00902958 +Pt 7.01263954 2.42526648 15.01961022 +Pt 2.7326223 4.88876547 14.88853106 +Pt 5.57053978 4.91584932 15.04035768 +Pt 8.43108601 4.88286488 14.8899434 +C 6.0261785 3.4569578 17.74599965 +C 4.92345508 4.08739169 18.61199665 +C 5.67750455 3.31067019 16.26937048 +H 6.93756696 4.06124728 17.79912056 +H 6.27098099 2.45745286 18.12625782 +H 4.01924648 3.47084897 18.60460693 +H 4.66248888 5.08682921 18.25656903 +H 5.27046007 4.16239571 19.64490753 +H 4.46568836 2.63554485 16.58961861 +N 5.59661139 0.00024605 17.16121891 +C 5.34870972 -0.96857574 17.93783725 +H 5.39555259 -0.7707757 19.0159741 +H 5.09943452 -1.99230795 17.63131501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2124, +label = "[Pt]=CCC=[Pt] + NC=[Pt] <=> [Pt]CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.11384e-15,'m^2/(molecule*s)'), n=1.70199, Ea=(101.896,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02931, dn = +|- 0.00372257, dEa = +|- 0.0234447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01603098 1.60417729 12.65716673 +Pt 2.83584259 1.61538766 12.58770104 +Pt 5.69331999 1.6199775 12.65001718 +Pt 1.40547795 4.05390765 12.5950373 +Pt 4.25529008 4.07355701 12.55608349 +Pt 7.0776038 4.06117672 12.59274471 +Pt 2.84502768 6.55211529 12.64656368 +Pt 5.64007036 6.55101196 12.65217926 +Pt 8.48389325 6.56849627 12.64486582 +Pt -0.08131085 -0.1590235 15.27847917 +Pt 2.78354337 -0.02711026 15.05215071 +Pt 5.61988483 -0.0707873 15.05861856 +Pt 1.44621457 2.521277 14.88098131 +Pt 4.25939675 2.4189853 14.88410305 +Pt 7.07462735 2.44229372 15.05280494 +Pt 2.83210618 4.82195715 14.83862388 +Pt 5.65964121 4.83063127 14.88223496 +Pt 8.463409 4.91639019 14.89200453 +C 6.79667167 1.02110784 17.64394808 +C 7.23698123 2.32445837 17.03662485 +C 6.84636319 -0.15098715 16.69483915 +H 7.39470901 0.79501214 18.54648301 +H 5.75973253 1.11063051 18.0148971 +H 7.02833151 3.22243868 17.62356571 +H 6.77876705 -1.10750137 17.21719325 +N 1.33419024 1.75218799 16.86072369 +C 1.4411155 0.36208315 16.58889646 +H 1.9847625 2.11410172 17.56036798 +H 0.21107584 2.11633828 17.07211932 +H 1.59572058 -0.27576624 17.46428576 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2125, +label = "[Pt]N=O + C#[Pt] <=> C$[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29223e-06,'m^2/(molecule*s)'), n=0.471948, Ea=(167.545,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01085, dn = +|- 0.0013898, dEa = +|- 0.00875294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,T} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,Q} +6 *5 X u0 p0 c0 {5,Q} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02025052 1.62167135 12.60646693 +Pt 2.87635545 1.64523799 12.65283413 +Pt 5.67472093 1.62732302 12.60976225 +Pt 1.41991737 4.08417312 12.59097694 +Pt 4.25992682 4.04308136 12.65175946 +Pt 7.0796436 4.08680436 12.59105243 +Pt 2.85204159 6.52837342 12.60693652 +Pt 5.6385108 6.55367653 12.61735208 +Pt 8.49473507 6.53792031 12.59244454 +Pt -0.01743042 0.01001512 15.15471621 +Pt 2.7927918 -0.0244562 14.92885117 +Pt 5.61541477 -0.08792657 14.93506412 +Pt 1.45206189 2.46412368 14.92012695 +Pt 4.2312185 2.46165685 15.14593127 +Pt 7.13427512 2.53636738 14.93128299 +Pt 2.83796148 4.86833715 14.91945746 +Pt 5.66538168 4.95015703 14.92556692 +Pt 8.49322183 4.90483718 14.91762065 +O 4.34652224 2.48188695 18.05899406 +N 4.84924609 2.13267732 17.02958291 +C 6.91750038 0.9108582 16.03134662 +H 5.93044641 1.49426105 16.98060018 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2126, +label = "[Pt] + vacantX <=> [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.3945e-06,'m^2/(molecule*s)'), n=-0.0370346, Ea=(7.92879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00249, dn = +|- 0.000320561, dEa = +|- 0.00201889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 +products: +1 *2 H u0 p0 c0 {3,S} +2 *1 X u0 p0 c0 +3 *3 X u0 p0 c0 {1,S} + +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00258587 1.63970731 12.60717064 +Pt 2.83415258 1.63666909 12.58782045 +Pt 5.67119282 1.63992635 12.60521319 +Pt 1.41718247 4.08988105 12.60011828 +Pt 4.25544582 4.09185966 12.60569983 +Pt 7.07947154 4.08756363 12.61927884 +Pt 2.83523839 6.54101109 12.59779668 +Pt 5.66521681 6.53406948 12.60690522 +Pt 8.49727875 6.53848577 12.59989649 +Pt 0.01037609 0.00669995 14.9264177 +Pt 2.84148244 0.01626825 14.9223795 +Pt 5.67021539 0.00590057 14.92609415 +Pt 1.43423113 2.45355209 14.92230336 +Pt 4.23997122 2.44870513 14.9170398 +Pt 7.09745819 2.43339875 14.99169671 +Pt 2.83979411 4.90858975 14.92601021 +Pt 5.65544621 4.93078714 14.99176305 +Pt 8.53306208 4.92733915 14.9540762 +H 6.84713201 3.95385641 15.9024751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2127, +label = "C=CC=[Pt] + NC#[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.10597e-14,'m^2/(molecule*s)'), n=1.54963, Ea=(175.26,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02301, dn = +|- 0.00293159, dEa = +|- 0.0184631 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03837092 1.62767427 12.61554529 +Pt 2.84801531 1.63583831 12.63635216 +Pt 5.63771882 1.63119094 12.69311569 +Pt 1.41216782 4.0666138 12.56619458 +Pt 4.25749372 4.06796355 12.61688691 +Pt 7.0613946 4.07773639 12.60155521 +Pt 2.80149281 6.55079321 12.60893995 +Pt 5.64923917 6.50623886 12.61217918 +Pt 8.50476292 6.55148464 12.61935228 +Pt 0.01133157 -0.02309652 14.92656291 +Pt 2.78183361 -0.04803008 14.92220652 +Pt 5.66898812 -0.07667899 15.07628941 +Pt 1.35796507 2.4228421 14.90016914 +Pt 4.10882358 2.39356603 15.10142193 +Pt 7.11217689 2.50227274 15.01466422 +Pt 2.82672587 4.89183656 14.85033916 +Pt 5.68112794 4.90930379 15.06537211 +Pt 8.52635817 4.89754107 14.87134775 +C 5.18446053 2.70445875 17.02538173 +C 3.80291353 2.84056157 17.24640219 +C 6.20991538 3.57391533 16.59365713 +H 5.5773577 1.4647789 17.2885043 +H 3.2619286 2.02767844 17.72301691 +H 3.35189514 3.82590839 17.33133615 +H 6.93188245 3.96055914 17.31527181 +N 5.6536425 -0.85680511 17.90457911 +C 5.71415209 0.08219246 16.98685324 +H 5.6063154 -1.84500185 17.65599391 +H 5.65946489 -0.62474183 18.89061214 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2128, +label = "CC#[Pt] + ON=[Pt] <=> ON[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90586e-10,'m^2/(molecule*s)'), n=1.75007, Ea=(172.816,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03365, dn = +|- 0.00426464, dEa = +|- 0.0268586 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {8,S} {9,S} +8 *4 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01799962 1.61819804 12.62809506 +Pt 2.84522567 1.62411032 12.60381612 +Pt 5.6869849 1.62622152 12.60311565 +Pt 1.43058913 4.08230431 12.6112942 +Pt 4.26513726 4.07592317 12.58933007 +Pt 7.10155689 4.08764982 12.60473832 +Pt 2.86960098 6.54194241 12.63731789 +Pt 5.6470839 6.55254668 12.66454588 +Pt 8.51278964 6.50295356 12.60972579 +Pt 0.04900664 -0.01399884 15.13432602 +Pt 2.91513614 -0.02131436 14.92121456 +Pt 5.69411897 -0.02153753 14.9191272 +Pt 1.51986882 2.44941269 14.9743994 +Pt 4.29134358 2.43294472 14.92048093 +Pt 7.07146172 2.45300837 14.96592457 +Pt 2.90277251 4.89423414 14.91584406 +Pt 5.68689392 4.88286226 14.91495712 +Pt 8.54672917 4.92047736 15.09704003 +C 8.54414612 2.84701165 17.55486803 +C 8.54108044 3.16699412 16.17162971 +H 9.44136607 3.10012582 18.12240191 +H 7.60637225 2.97118201 18.09880156 +H 8.66017793 1.41472112 17.42670603 +O -0.69993918 -0.52716922 17.83301618 +N 0.21753406 0.216592 17.0769169 +H -0.47946298 -0.31881264 18.76113531 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2129, +label = "CCC=[Pt] + O=C(O)[Pt] <=> CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.73684e-19,'m^2/(molecule*s)'), n=2.81055, Ea=(214.713,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03661, dn = +|- 0.00463268, dEa = +|- 0.0291765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0153826 1.70286158 12.62895155 +Pt 2.85505799 1.70009047 12.5901427 +Pt 5.69876728 1.69767769 12.63254917 +Pt 1.45983098 4.11791858 12.66007077 +Pt 4.26759235 4.16304191 12.59857381 +Pt 7.12207862 4.15174049 12.61999957 +Pt 2.8507701 6.62740742 12.67857683 +Pt 5.67810182 6.61884346 12.58787019 +Pt 8.57021511 6.61169117 12.60614866 +Pt 0.16167597 0.12440771 15.03932805 +Pt 2.97658373 0.12951538 14.87887917 +Pt 5.81223064 0.34417771 15.31262048 +Pt 1.48528818 2.64392941 14.98756705 +Pt 4.26834952 2.64407158 14.90588109 +Pt 7.13782323 2.73374856 14.99704272 +Pt 2.9054345 5.11123286 14.96927356 +Pt 5.73777179 5.09394211 14.90356743 +Pt 8.61509217 5.13693473 14.94246902 +C 6.13297805 2.70875259 17.94664935 +C 7.16470946 3.67606907 18.60860408 +C 6.56451596 1.97365011 16.67314395 +H 5.82117972 1.97398672 18.69665212 +H 5.24442229 3.30744139 17.69733058 +H 7.45374163 4.49414209 17.94471663 +H 8.07123642 3.16627568 18.93736035 +H 6.6978457 4.12069366 19.49652667 +H 7.79493449 1.20359732 17.08219339 +O 0.66573521 -0.17176796 17.9673953 +O 1.33627377 1.80185607 17.05559536 +C 0.49125632 0.82837333 17.03279725 +H 1.56354321 -0.0609746 18.33258044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2130, +label = "CC=[Pt] + O=C[Pt] <=> O=C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.83e-14,'m^2/(molecule*s)'), n=0.285483, Ea=(66.1145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00896, dn = +|- 0.00114873, dEa = +|- 0.00723468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02620985 1.64294169 12.66017449 +Pt 2.8216256 1.64967745 12.5767196 +Pt 5.67199459 1.66422034 12.63882553 +Pt 1.40586039 4.10609778 12.58332583 +Pt 4.23441219 4.1062726 12.58945726 +Pt 7.06830345 4.07246555 12.63839864 +Pt 2.83783263 6.57071783 12.63366867 +Pt 5.63577633 6.57122179 12.61740495 +Pt 8.48448335 6.55550143 12.57386687 +Pt -0.02753594 -0.00136821 15.11599435 +Pt 2.82306255 0.03742815 14.91483161 +Pt 5.61159494 0.02913509 14.91438464 +Pt 1.40674314 2.48792526 14.89156598 +Pt 4.19899688 2.48608099 14.90294083 +Pt 7.04441125 2.52771192 15.1395242 +Pt 2.791875 4.92024572 14.91559067 +Pt 5.63138676 4.95560893 14.89708114 +Pt 8.48148556 4.96678213 14.91275636 +C 6.02878758 2.65521988 18.0331616 +C 7.17146878 2.61182162 17.0768111 +H 5.71139269 3.70788942 18.11022067 +H 5.16507003 2.07725722 17.70438314 +H 6.3370435 2.33885933 19.03563624 +H 8.11825371 3.00011135 17.46300986 +O 8.73968163 -0.66416551 17.96993639 +C 8.38136227 0.05825557 17.09048994 +H 7.8300243 1.08252621 17.33880091 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2131, +label = "C=C=[Pt] + ON=[Pt] <=> N#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3599e-08,'m^2/(molecule*s)'), n=1.15233, Ea=(279.577,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03336, dn = +|- 0.00422736, dEa = +|- 0.0266238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *3 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01950419 1.6238346 12.68061583 +Pt 2.82483077 1.64975129 12.57913856 +Pt 5.67529797 1.65875284 12.63921465 +Pt 1.40539677 4.09797641 12.57673112 +Pt 4.23719323 4.09668305 12.58628827 +Pt 7.07538569 4.06438146 12.62574442 +Pt 2.8487928 6.56098204 12.65192499 +Pt 5.64833938 6.55725392 12.60182515 +Pt 8.49176459 6.5475226 12.56795 +Pt -0.09777528 0.02136249 15.05950779 +Pt 2.82427181 0.02904739 14.89336446 +Pt 5.57890787 0.01275312 14.9147375 +Pt 1.42147024 2.50939976 14.90640826 +Pt 4.19723465 2.48105274 14.91711573 +Pt 7.02849423 2.51827707 15.11874 +Pt 2.78454379 4.90514902 14.91749669 +Pt 5.62975802 4.94274925 14.87756646 +Pt 8.47240921 4.95469659 14.9109268 +C 6.8423664 3.24693061 18.12620271 +C 7.10319043 2.55858454 17.02942712 +H 6.46502491 4.25681092 17.9967756 +H 6.96072338 2.87814342 19.13748012 +O -0.75760512 0.92348384 17.65705904 +N 0.26732662 0.14755353 16.90407256 +H -0.29195371 1.09982264 18.49752911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2132, +label = "CCC(=O)[Pt] + O=C(O)[Pt] <=> CCC(=O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52159e-15,'m^2/(molecule*s)'), n=1.23734, Ea=(184.804,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03891, dn = +|- 0.00491786, dEa = +|- 0.0309726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {13,S} {14,S} +12 O u0 p2 c0 {13,D} +13 *2 C u0 p0 c0 {11,S} {12,D} {15,S} +14 H u0 p0 c0 {11,S} +15 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 *1 C u0 p0 c0 {2,D} {4,S} {7,S} +7 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00502685 1.65876894 12.58002901 +Pt 2.82487799 1.65255864 12.58515337 +Pt 5.65607436 1.65879513 12.59113713 +Pt 1.41502534 4.10620154 12.57875889 +Pt 4.26202858 4.11839668 12.63890201 +Pt 7.04550141 4.12246302 12.63643844 +Pt 2.82539155 6.5587199 12.58718489 +Pt 5.65696491 6.52852052 12.64768203 +Pt 8.48649089 6.5636482 12.58778878 +Pt -0.0200582 0.07364021 14.89360609 +Pt 2.83229657 0.07106539 14.91621377 +Pt 5.65462439 0.05299371 14.91561853 +Pt 1.40671429 2.50182818 14.91567563 +Pt 4.23274941 2.49348222 14.91478678 +Pt 7.07371239 2.49614963 14.90908288 +Pt 2.81235692 4.94778918 14.90593954 +Pt 5.66026375 4.97011012 15.2475066 +Pt 8.5022964 4.95947381 14.88240923 +O 5.71133127 2.94801916 18.11408118 +C 7.81470622 4.20308733 18.09389624 +C 7.97811608 4.49967276 19.59338312 +C 6.38290892 3.85374684 17.76299003 +H 8.12866134 5.057229 17.49456848 +H 8.3996206 3.3242914 17.79951996 +H 7.67448077 3.64823584 20.20287785 +H 9.0320593 4.70952019 19.7864115 +H 7.39677039 5.37660258 19.87844005 +O 4.07478803 5.25550038 17.67642379 +O 5.98947869 6.4860799 17.74654389 +C 5.37112628 5.53709575 17.26917174 +H 3.80806416 5.9864005 18.26641883 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2133, +label = "CC(O)=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.93441e-11,'m^2/(molecule*s)'), n=1.54703, Ea=(190.478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02164, dn = +|- 0.00275835, dEa = +|- 0.017372 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02050321 1.61650432 12.67831561 +Pt 2.81445885 1.62122301 12.59438028 +Pt 5.66305395 1.65442917 12.60134604 +Pt 1.44204362 4.08983955 12.64130759 +Pt 4.21804108 4.09192236 12.6283724 +Pt 7.09965208 4.03013519 12.62221878 +Pt 2.83440638 6.51729753 12.60923669 +Pt 5.64314177 6.53276317 12.60625769 +Pt 8.45949469 6.50721884 12.55598991 +Pt 0.02900091 -0.04369889 15.02821629 +Pt 2.81779485 -0.02012409 14.93620848 +Pt 5.56288707 -0.01086841 14.7821144 +Pt 1.43069272 2.46305304 14.93280834 +Pt 4.19177841 2.45262186 14.91214524 +Pt 7.05710357 2.38966878 15.16170477 +Pt 2.8517658 4.96256217 15.22662999 +Pt 5.72415378 4.83620673 14.86664747 +Pt 8.51303954 4.88912659 14.93334406 +O 8.00210194 2.72592059 17.79494348 +C 6.35354731 1.00152689 17.74157855 +C 7.06395284 2.05089364 17.09945547 +H 5.35124324 0.78979971 17.37665147 +H 6.45088032 0.93360387 18.83049607 +H 6.97656014 -0.14824982 17.24572372 +H 8.02218292 2.42802644 18.72785079 +O 12.94629735 5.87256412 17.60295202 +C 12.10698553 6.30345966 16.64117464 +H 13.88942201 5.93726949 17.28952495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2134, +label = "[Pt]=CCC#[Pt] + CC=[Pt] <=> CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.90942e-11,'m^2/(molecule*s)'), n=0.583504, Ea=(158.876,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01765, dn = +|- 0.00225472, dEa = +|- 0.0142002 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04682397 1.5880997 12.80366384 +Pt 2.82674215 1.64691142 12.58467919 +Pt 5.68759462 1.64002963 12.63562599 +Pt 1.44544042 4.07740839 12.59125317 +Pt 4.26708705 4.09300367 12.59849786 +Pt 7.12571437 4.04839931 12.58696119 +Pt 2.8586471 6.53655668 12.65787411 +Pt 5.64707022 6.56073673 12.62276088 +Pt 8.51295876 6.55447954 12.57307487 +Pt 0.06314577 0.01632123 15.35538031 +Pt 2.87776968 0.02621741 14.88256347 +Pt 5.7237041 0.00792561 14.93534711 +Pt 1.4152683 2.45575878 14.94867528 +Pt 4.26897157 2.36677936 14.95964059 +Pt 7.07554431 2.51345675 15.327369 +Pt 2.82991547 4.93269313 15.04015276 +Pt 5.84456308 4.95768049 14.86219901 +Pt 8.61431559 4.94262951 14.86020598 +C 5.06526061 4.19402453 17.224661 +C 6.44028736 3.99271405 16.67180381 +C 4.2663027 4.02951524 15.99966248 +H 4.7470773 3.76889101 18.18626568 +H 4.90594994 5.47481475 17.39996659 +H 7.26852916 4.35131848 17.28603425 +C -0.76426619 -0.25436932 18.27940461 +C 0.34324535 -0.42763119 17.27830211 +H -0.9945292 0.81570134 18.36982202 +H -1.68510178 -0.75600277 17.97755055 +H -0.45817924 -0.6150566 19.26867055 +H 1.33701906 -0.13516225 17.6358316 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2135, +label = "O=C(O)O[Pt] + O=C[Pt] <=> O=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.63587e-18,'m^2/(molecule*s)'), n=2.54506, Ea=(37.7597,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02258, dn = +|- 0.002877, dEa = +|- 0.0181192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02167416 1.65187828 12.62791072 +Pt 2.82916358 1.61959725 12.60461714 +Pt 5.67974373 1.64688804 12.63211913 +Pt 1.42321022 4.07946891 12.57017615 +Pt 4.25583772 4.08917787 12.60026634 +Pt 7.07399742 4.06787618 12.61885816 +Pt 2.82479281 6.5384359 12.58293952 +Pt 5.66057395 6.53815776 12.58782889 +Pt 8.4857938 6.54920495 12.59046374 +Pt -0.02484583 0.00554328 14.89698982 +Pt 2.82169319 0.01435128 14.94711661 +Pt 5.66018449 -0.00560655 14.91663114 +Pt 1.418499 2.46625563 14.92081853 +Pt 4.23190135 2.44897838 14.92030485 +Pt 7.08237532 2.42973319 15.15829859 +Pt 2.81652471 4.90652594 14.91160313 +Pt 5.63833356 4.90647784 14.90371268 +Pt 8.5295063 4.90036994 14.86504379 +O 7.22423391 5.54772618 19.04893248 +O 6.07480396 4.91171305 17.26041871 +O 6.94006633 7.01629614 17.35313138 +C 6.74367977 5.89164006 17.83182853 +H 7.73967185 6.3027798 19.37837801 +O 7.35164637 1.69283729 17.98876839 +C 7.04325692 2.50231701 17.19105906 +H 6.5321747 3.78994517 17.37951046 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2136, +label = "CC#[Pt] + O=C(O)[Pt] <=> O=C=[Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.13221e-12,'m^2/(molecule*s)'), n=1.27536, Ea=(251.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04105, dn = +|- 0.00518293, dEa = +|- 0.032642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 *4 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02505416 1.62649481 12.68034903 +Pt 2.8263512 1.6317969 12.57900516 +Pt 5.68840111 1.64825723 12.66684392 +Pt 1.41206941 4.08111744 12.58288069 +Pt 4.23612663 4.08041599 12.58338083 +Pt 7.08111889 4.05927342 12.61459765 +Pt 2.84656688 6.54808177 12.64047556 +Pt 5.63852052 6.55668567 12.60705278 +Pt 8.49137665 6.53776932 12.57023389 +Pt -0.01588686 -0.05894058 15.11793908 +Pt 2.82999158 -0.01864191 14.90841488 +Pt 5.5956353 -0.06630614 14.91861049 +Pt 1.43441544 2.44261655 14.9136492 +Pt 4.18024342 2.43499518 14.92360948 +Pt 7.01433078 2.40172166 15.10496588 +Pt 2.79625307 4.86488932 14.91983596 +Pt 5.63559402 4.90194225 14.8551698 +Pt 8.48631334 4.91093157 14.90858439 +C 6.80024306 3.36920997 18.09255655 +C 7.12474834 2.58315058 16.90056568 +H 6.48336952 4.36288114 17.76323619 +H 5.97347019 2.89938029 18.64004355 +H 7.6635628 3.46944365 18.75997005 +O -0.83066016 0.94769018 17.73006648 +O 0.65568109 -0.7657394 17.87869884 +C 0.06540755 -0.09951055 17.07308095 +H -0.5687976 0.97548872 18.67355531 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2137, +label = "CCC=[Pt] + N[Pt] <=> CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51955e-11,'m^2/(molecule*s)'), n=0.664552, Ea=(75.8856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02631, dn = +|- 0.00334612, dEa = +|- 0.0210738 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03997142 1.63729386 12.631377 +Pt 2.83476113 1.64177806 12.60302777 +Pt 5.66476995 1.65833029 12.64848599 +Pt 1.42294263 4.08059254 12.57589585 +Pt 4.26187826 4.08202569 12.64838944 +Pt 7.06726339 4.08614658 12.61781592 +Pt 2.82715802 6.53988188 12.58588913 +Pt 5.63947919 6.51143713 12.62915303 +Pt 8.48884647 6.55554522 12.57577531 +Pt -0.01732871 0.00322061 14.95788219 +Pt 2.78251682 -0.03763493 14.90895865 +Pt 5.68222497 0.01451369 14.90699499 +Pt 1.35031876 2.44543485 14.91350882 +Pt 4.09109955 2.36990591 14.95931515 +Pt 7.09969378 2.51103895 15.13258397 +Pt 2.84221925 4.92693175 14.90976499 +Pt 5.70065573 4.91254161 15.11877803 +Pt 8.56747224 4.95763904 14.8554686 +C 7.34498308 4.2855512 17.73300706 +C 6.56894731 5.19828024 18.70180825 +C 6.48470124 3.77208701 16.61395899 +H 8.22790426 4.82412382 17.34884172 +H 7.73400146 3.41108632 18.27468177 +H 5.69235942 4.68369002 19.10362317 +H 6.23026385 6.10262002 18.19179056 +H 7.21053024 5.48388334 19.53872166 +H 5.41652275 3.14155879 17.0245671 +N 4.25004603 2.44136068 17.02518595 +H 3.47021886 2.92700659 17.46720553 +H 4.33511708 1.51519486 17.44313101 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2138, +label = "C=C(C)[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63154e-14,'m^2/(molecule*s)'), n=1.47547, Ea=(135.782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02127, dn = +|- 0.00271165, dEa = +|- 0.0170779 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03093504 1.63248777 12.6798696 +Pt 2.82796514 1.63578277 12.57302665 +Pt 5.69100652 1.65950147 12.6669706 +Pt 1.4087532 4.08789693 12.57363565 +Pt 4.2435847 4.09126153 12.58119878 +Pt 7.07364141 4.05158289 12.63940467 +Pt 2.83989876 6.55322187 12.61416377 +Pt 5.63724874 6.56130514 12.6192207 +Pt 8.4861723 6.54295765 12.56708072 +Pt 0.01914977 -0.021808 15.08372413 +Pt 2.8409412 0.01461997 14.91516427 +Pt 5.62557505 -0.02021505 14.88632515 +Pt 1.42954046 2.46084033 14.88106548 +Pt 4.1869904 2.47043679 14.90151856 +Pt 7.01820297 2.47493488 15.25653915 +Pt 2.80942754 4.90275798 14.89886333 +Pt 5.63892787 4.92775537 14.88892657 +Pt 8.49323954 4.94917502 14.88431203 +C 5.68222814 1.73223074 18.04940315 +C 7.7044305 3.22829897 17.2512684 +C 6.86857853 2.09970295 17.23014197 +H 5.95382081 1.66853468 19.10750686 +H 5.23544003 0.79362489 17.72004103 +H 4.92547337 2.5191135 17.92415391 +H 7.28078445 4.18887209 17.5426774 +H 8.78132031 3.13819023 17.35176675 +C -0.02452827 -0.00797314 17.09438697 +H 0.92101315 0.25043308 17.57602838 +H -0.52802362 -0.85779751 17.55978482 +H -0.74620213 0.92108858 17.32992383 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2139, +label = "[Pt]=CCC#[Pt] + O=C[Pt] <=> O=C=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.18735e-11,'m^2/(molecule*s)'), n=0.446523, Ea=(66.4788,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00922, dn = +|- 0.00118258, dEa = +|- 0.00744785 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,D} +7 *1 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 X u0 p0 c0 {6,D} +12 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,D} +11 *3 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00234579 1.66530424 12.66875164 +Pt 2.82309271 1.64746255 12.59698022 +Pt 5.69715251 1.63816646 12.63082336 +Pt 1.47331366 4.07466796 12.6473482 +Pt 4.29364719 4.09841332 12.62132097 +Pt 7.12818637 4.08069924 12.62216322 +Pt 2.85570141 6.49781906 12.65281745 +Pt 5.67991922 6.53409734 12.62143913 +Pt 8.52131584 6.55208441 12.58507333 +Pt 0.03047807 0.03726045 14.92436907 +Pt 2.91039274 0.05147262 14.90392486 +Pt 5.75384721 0.01757858 14.9465311 +Pt 1.30669617 2.41683913 15.10720326 +Pt 4.25597086 2.40578502 14.90682851 +Pt 7.01595703 2.51891953 15.2152904 +Pt 3.04761447 4.94702579 15.15978758 +Pt 5.92539882 5.02827239 15.00476802 +Pt 8.69838357 4.97758433 14.88680665 +C 5.05454623 3.71445849 17.4199109 +C 6.36352324 3.87573208 16.64440706 +C 3.95821441 3.66416359 16.38221225 +H 5.05165197 2.79656597 18.02541237 +H 4.92694576 4.56597378 18.10315179 +H 7.19942648 4.18435176 17.27709243 +O 1.03600207 2.12460902 18.04315994 +C 1.62228525 2.48198535 17.07190719 +H 2.6831438 3.06406272 17.13941765 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2140, +label = "ON=[Pt] + O=C=[Pt] <=> ON=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.48765e-08,'m^2/(molecule*s)'), n=0.906242, Ea=(140.029,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00748, dn = +|- 0.000959774, dEa = +|- 0.00604463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,D} +6 *3 C u0 p0 c0 {5,D} {7,D} +7 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 *2 N u0 p1 c0 {2,S} {5,D} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00491416 1.61851506 12.62404497 +Pt 2.83796931 1.62261605 12.57791204 +Pt 5.68285839 1.64024161 12.63883762 +Pt 1.41409326 4.08339446 12.57583618 +Pt 4.24493115 4.07784299 12.59640854 +Pt 7.07312395 4.04719522 12.64229605 +Pt 2.84639117 6.54054936 12.62487158 +Pt 5.63444658 6.54000627 12.6322728 +Pt 8.48104952 6.526556 12.565431 +Pt 0.01572242 -0.06817551 15.07005535 +Pt 2.83997394 -0.02146229 14.91993177 +Pt 5.60148122 -0.04882401 14.89101193 +Pt 1.42720981 2.44760149 14.87012196 +Pt 4.1968222 2.43102478 14.92379271 +Pt 7.00472777 2.46145225 15.06666382 +Pt 2.80170002 4.85913067 14.91473242 +Pt 5.6483507 4.88322802 14.92824534 +Pt 8.49188768 4.90480371 14.91000065 +O 6.38644258 2.12415059 17.82163371 +N 7.41630031 2.05717378 16.92603944 +H 6.68618488 1.59855833 18.59524819 +O 8.29904475 -0.19395846 18.07290351 +C 8.26038511 0.18408785 16.96647659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2141, +label = "OO[Pt] + [Pt]C#N <=> OOC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03089e-12,'m^2/(molecule*s)'), n=1.22001, Ea=(86.3672,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01442, dn = +|- 0.00184442, dEa = +|- 0.0116161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,T} +6 *2 C u0 p0 c0 {5,T} {7,S} +7 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 *2 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00794228 1.59198874 12.59631451 +Pt 2.77765429 1.61539851 12.64727038 +Pt 5.64050886 1.60328241 12.59936044 +Pt 1.40985349 4.04448505 12.59734129 +Pt 4.25181764 4.06384883 12.63655607 +Pt 7.06945982 4.04717003 12.59384737 +Pt 2.81164392 6.50083026 12.58942609 +Pt 5.64915509 6.48611334 12.61937171 +Pt 8.47880325 6.49880837 12.60196743 +Pt -0.03966145 -0.13224789 14.91163636 +Pt 2.8013592 -0.07489967 14.93799708 +Pt 5.63732454 -0.08118898 14.93750644 +Pt 1.43192254 2.29644594 15.02696054 +Pt 4.19836483 2.34071447 14.95088744 +Pt 6.97690382 2.28840501 14.87964443 +Pt 2.79165252 4.81251466 14.92648406 +Pt 5.58509205 4.78135713 15.00359087 +Pt 8.47194628 4.94664581 14.88481482 +O 5.73078844 3.68192072 17.96022771 +O 6.52963764 4.49833535 17.06273975 +H 5.98453997 4.06858492 18.81794808 +N 8.68654724 2.68437179 16.86023769 +C 8.15005571 3.67744947 16.36121519 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2142, +label = "[Pt]C=N + [Pt]C#N <=> N=CC#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.68464e-05,'m^2/(molecule*s)'), n=-0.728328, Ea=(103.78,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02065, dn = +|- 0.00263299, dEa = +|- 0.0165825 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 N u0 p1 c0 {5,D} {7,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 *2 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *1 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02496681 1.64662214 12.65459319 +Pt 2.81903794 1.60212908 12.60884798 +Pt 5.68080343 1.64642655 12.60457149 +Pt 1.40966745 4.0992647 12.61649926 +Pt 4.26137408 4.10145789 12.60108662 +Pt 7.0905169 4.09231761 12.60492972 +Pt 2.8460755 6.53717324 12.58465513 +Pt 5.67319948 6.5238506 12.63769015 +Pt 8.49674163 6.54104654 12.60385443 +Pt 0.02962683 -0.0235603 14.92855547 +Pt 2.84733369 0.10943738 14.99187143 +Pt 5.70862458 -0.00462411 14.88196433 +Pt 1.45167215 2.47416726 14.94192481 +Pt 4.22966586 2.46495127 14.87808696 +Pt 7.1294904 2.39812238 15.01921864 +Pt 2.85953293 4.91279286 14.93550981 +Pt 5.64072457 4.84472515 15.02980623 +Pt 8.58051161 4.89303454 14.96588731 +N 6.67572607 3.03452874 16.92309341 +C 6.20057109 4.26073473 16.9321902 +H 5.67277889 4.64797669 17.80330674 +H 6.57001721 2.42815195 17.73024433 +N 7.40651299 6.70735408 17.06508674 +C 7.5386288 5.58750444 16.58695606 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2143, +label = "O=C(O)O[Pt] + O[Pt] <=> O=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57323e-18,'m^2/(molecule*s)'), n=2.19043, Ea=(155.511,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02483, dn = +|- 0.00316054, dEa = +|- 0.019905 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 O u0 p2 c0 {7,S} {9,S} +5 O u0 p2 c0 {7,S} {8,S} +6 O u0 p2 c0 {7,D} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,D} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03796887 1.6382727 12.65831148 +Pt 2.8414766 1.64094848 12.65670497 +Pt 5.6485847 1.61234452 12.59887806 +Pt 1.40429892 4.06048034 12.59468053 +Pt 4.23451486 4.06576294 12.58466834 +Pt 7.06691355 4.06479207 12.58360786 +Pt 2.80448436 6.52169373 12.61860635 +Pt 5.64801941 6.54330717 12.55733075 +Pt 8.49126001 6.5208382 12.60832741 +Pt 0.00525098 -0.08401433 14.9318383 +Pt 2.77868339 -0.08302312 14.92169911 +Pt 5.65129352 -0.13429164 14.95465249 +Pt 1.38934438 2.38661828 14.95399345 +Pt 4.16954798 2.33509921 14.96926858 +Pt 7.0974708 2.34106986 14.96822004 +Pt 2.81825468 4.81093878 14.91408205 +Pt 5.64129175 4.91247593 14.85161482 +Pt 8.46335127 4.81632058 14.90972218 +O 6.94461996 1.68424685 18.20184793 +O 5.63652565 2.56706824 16.45973327 +O 4.65324137 1.84316979 18.48008402 +C 5.62768442 1.59812305 17.77652805 +H 6.92016792 2.20712537 19.01781026 +O 5.57774947 0.15465299 17.12324034 +H 4.70411045 -0.15773552 17.41581911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2144, +label = "CN[Pt] + CN=[Pt] <=> CN[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61944e-08,'m^2/(molecule*s)'), n=0.702541, Ea=(150.332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02374, dn = +|- 0.00302326, dEa = +|- 0.0190404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01623703 1.64426292 12.63195861 +Pt 2.84104883 1.62374091 12.60103966 +Pt 5.7101553 1.63800962 12.61579151 +Pt 1.41390085 4.04368115 12.67176464 +Pt 4.2554245 4.09716995 12.57615116 +Pt 7.09254665 4.0601955 12.63747015 +Pt 2.79590236 6.51438205 12.54484 +Pt 5.6864044 6.52800279 12.58234621 +Pt 8.44957126 6.55164111 12.65788194 +Pt -0.03509515 -0.09594213 14.78443073 +Pt 2.83573932 0.00854386 15.13122883 +Pt 5.6678106 -0.03279537 14.91896379 +Pt 1.54883179 2.53055538 15.03494607 +Pt 4.34307001 2.4858495 14.8492904 +Pt 7.13311612 2.4005607 15.05721742 +Pt 2.86746555 4.92109979 14.93966794 +Pt 5.69635538 4.90922103 14.92318477 +Pt 8.51930308 4.9358204 14.94718225 +N 7.47534048 2.36140616 17.04184718 +C 8.06600891 1.3240419 17.74495878 +H 8.22861504 1.55436522 18.80235087 +H 7.59031407 0.35407106 17.57658153 +H 9.19770224 1.12220474 17.26083323 +H 7.65919818 3.2830478 17.42976418 +N 1.99732439 1.25293047 16.56396393 +C 2.83705005 1.66564571 17.70325908 +H 3.82842579 1.99231046 17.37482094 +H 2.35419694 2.4949037 18.23216934 +H 2.95125174 0.81717025 18.38660218 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2145, +label = "[Pt]CCC=[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.88754e-14,'m^2/(molecule*s)'), n=1.42952, Ea=(87.7813,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01736, dn = +|- 0.00221765, dEa = +|- 0.0139667 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *1 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *2 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *3 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02385482 1.65020236 12.61645655 +Pt 2.84277233 1.63185021 12.64397133 +Pt 5.65696292 1.6511949 12.64375302 +Pt 1.41779389 4.09189392 12.58241665 +Pt 4.25222604 4.0646807 12.63087376 +Pt 7.0791108 4.06421592 12.63712065 +Pt 2.83979453 6.54038254 12.56667404 +Pt 5.68874048 6.55993748 12.62058466 +Pt 8.47598858 6.5445626 12.62073439 +Pt 0.00110262 0.0103197 14.9037178 +Pt 2.84757452 0.01409918 15.13710907 +Pt 5.68821313 -0.01247415 14.87638087 +Pt 1.39600925 2.46833456 14.89145736 +Pt 4.24340838 2.50045577 15.07546548 +Pt 7.06989928 2.45963661 15.14589962 +Pt 2.82356295 4.93807331 14.90840644 +Pt 5.67843096 4.95184385 14.89913073 +Pt 8.50842333 4.90003937 14.92225443 +C 5.53399217 2.706399 17.80739214 +C 6.86056444 2.22283512 17.21828322 +C 4.26794572 2.49955334 17.03168676 +H 5.56643319 3.80429481 17.92313656 +H 5.41957357 2.31170824 18.8305494 +H 7.6946408 2.77013243 17.66403119 +H 7.00044975 1.15584191 17.40440164 +H 3.37175242 2.88820232 17.52266165 +O 3.53076091 -0.93218092 17.87091589 +C 3.02463909 0.13506804 17.16877699 +H 2.11978071 0.49082264 17.67021888 +H 3.78563268 1.08096216 17.2459755 +H 4.19802818 -1.38349212 17.31441694 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2146, +label = "CC=C[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.92614e-09,'m^2/(molecule*s)'), n=-0.419918, Ea=(196.367,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0188, dn = +|- 0.00239909, dEa = +|- 0.0151094 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00663735 1.62269183 12.63718571 +Pt 2.82263822 1.64420396 12.57836219 +Pt 5.66047624 1.64420365 12.59107957 +Pt 1.41088016 4.09138409 12.57218006 +Pt 4.2590169 4.10866295 12.62477416 +Pt 7.05306952 4.10959738 12.62231616 +Pt 2.8424836 6.56076723 12.62659655 +Pt 5.63986658 6.53959848 12.66218874 +Pt 8.49097079 6.54568885 12.57962485 +Pt -0.00134654 0.03093537 15.11242329 +Pt 2.8495546 0.02824585 14.88977631 +Pt 5.64116231 0.01648851 14.91711892 +Pt 1.41634447 2.4913593 14.91131469 +Pt 4.23471626 2.45630376 14.89602925 +Pt 7.0595808 2.48899019 14.92328473 +Pt 2.79569885 4.91478478 14.89660032 +Pt 5.65037421 4.91153591 15.1199903 +Pt 8.49680746 4.92294836 14.91098141 +C 3.92492083 3.6842242 18.30126472 +C 5.33799083 4.09969651 18.07611502 +C 5.79519329 5.11848373 17.27333005 +H 3.22133383 4.2722955 17.70939694 +H 3.77545162 2.62770499 18.05148886 +H 3.67759845 3.78878625 19.36560605 +H 6.09330678 3.56954851 18.65936559 +H 6.81267143 5.47527115 17.42635028 +C 0.07696829 -0.02320488 17.06982444 +H -0.82771026 -0.28572074 17.62115168 +H 0.76213626 0.64879079 17.58783028 +H 0.78592129 -1.24254894 17.24379586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2147, +label = "CO[Pt] + O=C(O)[Pt] <=> COC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40186e-18,'m^2/(molecule*s)'), n=2.06019, Ea=(66.3251,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02021, dn = +|- 0.00257782, dEa = +|- 0.0162351 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00676893 1.66566849 12.60806272 +Pt 2.82432633 1.66064515 12.57863696 +Pt 5.65982818 1.6518706 12.61813189 +Pt 1.41412585 4.12112533 12.59838453 +Pt 4.24606007 4.12133773 12.58327046 +Pt 7.08621574 4.07873407 12.651726 +Pt 2.81578836 6.57613691 12.61492756 +Pt 5.67145026 6.55917104 12.57094786 +Pt 8.50991022 6.57259198 12.61935741 +Pt 0.02872747 0.0457848 14.88342025 +Pt 2.83334762 0.07001247 14.91132421 +Pt 5.67244693 0.09844831 15.09457813 +Pt 1.42168983 2.52730747 14.90882357 +Pt 4.21441527 2.53558706 14.88034083 +Pt 7.06470747 2.55270928 14.99627616 +Pt 2.82846402 4.97673852 14.92054646 +Pt 5.65330493 4.99496226 14.91565728 +Pt 8.51071583 5.00821666 14.94146092 +O 6.91269619 1.9402789 17.0594029 +C 6.6449384 2.96475957 18.045612 +H 7.47999734 3.66648052 18.0088879 +H 5.70504585 3.48516625 17.84992725 +H 6.60976634 2.48543644 19.02700695 +O 4.7463622 0.97410602 17.71097884 +O 6.59068587 -0.39946469 17.74354307 +C 5.94905567 0.49034924 17.20356062 +H 4.49367401 0.3600107 18.42240412 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2148, +label = "C=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.12243e-12,'m^2/(molecule*s)'), n=2.67104, Ea=(249.559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02567, dn = +|- 0.00326499, dEa = +|- 0.0205628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00325471 1.63252277 12.60821861 +Pt 2.8498053 1.63301002 12.60822862 +Pt 5.66993115 1.62257569 12.64037884 +Pt 1.4218915 4.07920392 12.58656563 +Pt 4.25877086 4.08823187 12.60935267 +Pt 7.07857734 4.0882941 12.60867098 +Pt 2.8117055 6.55227179 12.64336231 +Pt 5.66910785 6.51442109 12.60692599 +Pt 8.52527884 6.55212994 12.64322847 +Pt 0.03892043 -0.02173771 14.92055182 +Pt 2.81786949 -0.02077684 14.921706 +Pt 5.67415618 -0.08120215 15.17437851 +Pt 1.43027769 2.43453299 14.91625612 +Pt 4.2126493 2.44108168 14.988229 +Pt 7.14622538 2.43970878 14.98487292 +Pt 2.82738586 4.88092894 14.90972195 +Pt 5.67621103 4.9310378 15.07832894 +Pt 8.5231679 4.88155105 14.90943967 +C 5.67625958 2.85491529 17.53436743 +C 5.66597412 3.47763843 18.7195972 +C 5.68474773 3.19129119 16.19003663 +H 5.68983049 1.44944918 17.48453322 +H 5.65860209 4.56282473 18.79144937 +H 5.66695825 2.92578154 19.65397988 +O 5.66303492 -0.82725374 17.92960013 +C 5.68842939 0.15435699 17.05519871 +H 5.67385491 -0.49059155 18.84460478 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2149, +label = "[Pt]=CCC=[Pt] + N#[Pt] <=> [Pt]=CCC#[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.68997e-08,'m^2/(molecule*s)'), n=0.592765, Ea=(188.418,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02179, dn = +|- 0.00277744, dEa = +|- 0.0174922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *5 X u0 p0 c0 {3,D} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,D} +6 *3 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 X u0 p0 c0 {5,D} +11 *5 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03472452 1.64856555 12.66376323 +Pt 2.82679501 1.60572463 12.61981223 +Pt 5.68107885 1.61567817 12.67812816 +Pt 1.44808485 4.06059506 12.55994803 +Pt 4.27947279 4.08838428 12.59938431 +Pt 7.06326809 4.04631956 12.61988331 +Pt 2.83931154 6.55481387 12.61707649 +Pt 5.68984563 6.53161523 12.67863189 +Pt 8.48426948 6.52567012 12.59471934 +Pt 0.04084245 -0.00638663 14.94277229 +Pt 2.89584943 0.05515756 15.14615735 +Pt 5.71937257 -0.18959706 14.95703378 +Pt 1.4023239 2.40129184 14.9311632 +Pt 4.20773432 2.56978328 14.9031045 +Pt 6.99244095 2.40709855 15.43922522 +Pt 2.8814177 4.88716728 14.89393359 +Pt 5.77642189 4.98888447 15.09870142 +Pt 8.55839879 4.76189193 14.8009594 +C 5.45437192 3.30240255 17.59417894 +C 6.47044238 4.0612013 16.7363521 +C 5.19357114 2.25369372 16.55881038 +H 4.57048058 3.88208302 17.88644914 +H 5.93223716 2.89717922 18.49519005 +H 7.3188988 4.49630319 17.26838286 +H 4.71046192 0.96489966 16.8980351 +N 4.37456238 -0.08866976 16.42077695 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2150, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54136e-18,'m^2/(molecule*s)'), n=2.66836, Ea=(99.5152,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02728, dn = +|- 0.00346747, dEa = +|- 0.021838 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03687393 1.61175698 12.63858428 +Pt 2.80748608 1.60378679 12.56012848 +Pt 5.6738929 1.61899292 12.62335914 +Pt 1.40783831 4.06122922 12.590726 +Pt 4.2601634 4.06918669 12.61854796 +Pt 7.06926363 4.06026983 12.63439974 +Pt 2.82454714 6.51508218 12.5981679 +Pt 5.64232841 6.486203 12.63317274 +Pt 8.48435894 6.51650233 12.59075564 +Pt -0.02716637 -0.06117227 14.95749459 +Pt 2.77644751 -0.06345822 14.90977217 +Pt 5.65974474 -0.03943237 14.91999355 +Pt 1.37134556 2.37238638 14.91733963 +Pt 4.13278006 2.34252275 14.87209786 +Pt 7.01917622 2.39643887 15.13654105 +Pt 2.83524271 4.85077776 14.91324183 +Pt 5.61866655 4.81414989 15.13622272 +Pt 8.56013876 4.89194092 14.88842678 +C 5.33201789 3.019672 17.72643055 +C 6.16385043 3.51237987 16.5828672 +H 5.09517742 3.85685766 18.39317396 +H 4.38589731 2.55219293 17.41513054 +H 5.89315829 2.26957321 18.29641516 +H 7.30526885 4.17198746 17.07493193 +O 7.43135798 5.65862479 19.05908436 +O 8.35642469 4.73396677 17.26137525 +O 9.18886395 6.69697369 18.03447189 +C 8.39941081 5.7700773 18.09681533 +H 7.5199736 6.43860721 19.63011006 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2151, +label = "C=C(O)[Pt] + vacantX <=> O[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32788e-13,'m^2/(molecule*s)'), n=1.27067, Ea=(67.1068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02125, dn = +|- 0.00270867, dEa = +|- 0.0170591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {3,S} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} +6 *2 O u0 p2 c0 {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 *4 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04022973 1.64133261 12.6302828 +Pt 2.83427725 1.64958726 12.62337156 +Pt 5.65231861 1.63855937 12.62388352 +Pt 1.41308043 4.07025255 12.57701557 +Pt 4.26578253 4.09097853 12.67015286 +Pt 7.060577 4.0785371 12.61599406 +Pt 2.81735457 6.52795535 12.57980339 +Pt 5.63901661 6.5157284 12.60571099 +Pt 8.47472631 6.53612306 12.57618284 +Pt -0.04715936 -0.01815845 14.91680112 +Pt 2.77719768 -0.0378936 14.89696982 +Pt 5.63359335 -0.03678081 14.89099701 +Pt 1.36110252 2.42361916 14.94295136 +Pt 4.08535383 2.34858661 15.01648659 +Pt 7.11857159 2.41479804 15.0564954 +Pt 2.74890291 4.89928577 14.91262728 +Pt 5.5851409 4.90655746 15.07171489 +Pt 8.50634685 4.90516615 14.87328523 +O 6.10068977 4.88307819 17.21990125 +C 4.75955019 2.60618849 17.03368287 +C 5.77109768 3.22294218 16.24308314 +H 4.98674064 1.64058168 17.47637322 +H 4.11337128 3.24830084 17.62559674 +H 7.07212403 4.96862665 17.19153858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2152, +label = "CN[Pt] + NN=[Pt] <=> CN=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.70305e-06,'m^2/(molecule*s)'), n=-0.45736, Ea=(159.215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02753, dn = +|- 0.00349905, dEa = +|- 0.0220369 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01706804 1.64461792 12.65609437 +Pt 2.80528149 1.64597928 12.61016393 +Pt 5.66550351 1.63389718 12.61103499 +Pt 1.42132728 4.05504458 12.64980826 +Pt 4.24415645 4.09120636 12.58907954 +Pt 7.07431585 4.07419378 12.61371515 +Pt 2.86308119 6.54858793 12.64249491 +Pt 5.65957406 6.55097785 12.58659026 +Pt 8.51753212 6.52536869 12.55212084 +Pt -0.01988662 -0.02573337 15.01537862 +Pt 2.90311396 -0.03330925 14.85835337 +Pt 5.65202119 -0.01757905 14.92623657 +Pt 1.43263846 2.39224053 15.08792877 +Pt 4.21952474 2.45657665 14.8915417 +Pt 7.00419292 2.49973292 14.99552115 +Pt 2.82764978 4.89809163 14.94633129 +Pt 5.64083142 4.93973603 14.89322091 +Pt 8.51675867 4.92637441 14.90362047 +N 7.16334359 2.78572585 16.92806674 +C 6.17049987 2.29035229 17.85208829 +H 6.47423128 2.55271667 18.87422457 +H 5.18759107 2.73699148 17.64782422 +H 6.02645661 1.19800922 17.78815157 +H 8.39870298 2.48179067 17.16482388 +N 9.14698926 0.55136211 17.05849233 +N 9.49288733 1.9228452 17.0093313 +H 8.44994037 0.35981474 17.78160197 +H 9.97352916 -0.03458411 17.1849149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2153, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.95309e-15,'m^2/(molecule*s)'), n=1.8251, Ea=(144.933,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02002, dn = +|- 0.00255432, dEa = +|- 0.0160871 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03380873 1.62633347 12.6585179 +Pt 2.84766238 1.64789812 12.63243922 +Pt 5.66324931 1.63500142 12.62327058 +Pt 1.40916724 4.07251473 12.57037925 +Pt 4.25239568 4.08304673 12.60500288 +Pt 7.07501462 4.07468053 12.62472435 +Pt 2.82776025 6.54245229 12.61903196 +Pt 5.6367047 6.52681246 12.64043034 +Pt 8.50746864 6.54826888 12.60621697 +Pt 0.08672554 -0.07984792 15.05137061 +Pt 2.82083161 -0.03897716 14.92692387 +Pt 5.63100498 -0.03599391 15.00198145 +Pt 1.38855241 2.45011218 14.918706 +Pt 4.11470488 2.41839717 14.97214428 +Pt 7.11551979 2.49449964 15.09829412 +Pt 2.79580215 4.88201318 14.88451101 +Pt 5.65983266 4.89208814 15.04229655 +Pt 8.52739363 4.92509356 14.89249347 +N 4.98706273 2.72557663 16.91251325 +C 6.05352467 3.59000549 16.53802058 +H 4.38645729 3.09240012 17.65457652 +H 5.65311021 1.6372241 17.07003125 +H 6.652722 3.99561447 17.35825197 +C 8.41775719 -0.00629252 18.1427914 +C 7.86317802 0.25547502 16.94920614 +C 6.67467 0.85175831 16.49293489 +H 9.38831162 -0.47577973 18.23367062 +H 7.89186088 0.26123838 19.05468322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2154, +label = "NN[Pt] + vacantX <=> N=N + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7532e-14,'m^2/(molecule*s)'), n=1.59818, Ea=(46.5226,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0212, dn = +|- 0.00270243, dEa = +|- 0.0170198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 N u0 p1 c0 {2,S} {4,S} {7,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 N u0 p1 c0 {4,D} {5,S} +4 *4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0110392 1.63747943 12.63741872 +Pt 2.81639521 1.62877749 12.61336893 +Pt 5.66657936 1.6292366 12.62183727 +Pt 1.41433625 4.06612477 12.61164133 +Pt 4.24419225 4.07239905 12.60232541 +Pt 7.07173157 4.05529704 12.62737985 +Pt 2.82706277 6.52398604 12.58946726 +Pt 5.66408883 6.5254053 12.58249488 +Pt 8.48653779 6.53302706 12.57346855 +Pt 0.00634952 -0.06034367 14.89610066 +Pt 2.83139587 -0.02926257 14.92597497 +Pt 5.65247185 -0.0356952 14.91447535 +Pt 1.44281127 2.42251795 15.03460477 +Pt 4.2347322 2.42360716 14.93025591 +Pt 7.06767232 2.42717791 15.04941129 +Pt 2.82920527 4.88191834 14.92839182 +Pt 5.65094759 4.8895554 14.92332604 +Pt 8.49736959 4.9171523 14.89165963 +N 8.51119634 2.77292892 17.56226106 +N 7.42542694 2.24773984 17.08736752 +H 9.70613394 2.36280082 16.69360344 +H 8.53966889 3.76384542 17.28373166 +H 7.37145655 1.26141525 17.35503132 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2155, +label = "CC(=O)[Pt] + NC[Pt] <=> NC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.18341e-19,'m^2/(molecule*s)'), n=2.5839, Ea=(135.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01201, dn = +|- 0.00153757, dEa = +|- 0.00968357 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02518608 1.62713959 12.65624769 +Pt 2.82034086 1.63316769 12.58326706 +Pt 5.66887366 1.64343433 12.62128133 +Pt 1.40293103 4.08671003 12.57901575 +Pt 4.24033333 4.08808485 12.5893048 +Pt 7.06854487 4.07152375 12.61293039 +Pt 2.83940977 6.55260322 12.63357129 +Pt 5.6304498 6.55331224 12.6357161 +Pt 8.48169245 6.53977357 12.58054297 +Pt -0.02383626 -0.00788101 15.13620013 +Pt 2.82088807 -0.00177811 14.91560143 +Pt 5.62099333 -0.00436801 14.90733069 +Pt 1.39325924 2.461923 14.89659952 +Pt 4.21090506 2.4528929 14.90281302 +Pt 7.02482601 2.47586315 15.11360987 +Pt 2.79547076 4.88950044 14.90121953 +Pt 5.64440608 4.89542337 14.91573989 +Pt 8.46853395 4.90463962 14.91327734 +O 7.98151937 3.29371126 17.78685209 +C 5.83421265 2.19880031 18.05797622 +C 7.19440572 2.42571342 17.40323045 +H 5.32593946 1.32318352 17.65610239 +H 6.00013053 2.07423947 19.13398987 +H 5.21077478 3.08073974 17.89588716 +N -0.62177488 -0.8797923 17.89967226 +C -0.03791411 0.07951818 17.14824507 +H 0.83219915 0.53157106 17.6309747 +H -0.78615518 1.30114829 17.19526979 +H -0.41412864 -0.97297115 18.8836112 +H -1.37010852 -1.44578177 17.52192007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2156, +label = "C=CC#[Pt] + C=[Pt] <=> C[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.86937e-10,'m^2/(molecule*s)'), n=1.74303, Ea=(152.39,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03604, dn = +|- 0.00456168, dEa = +|- 0.0287293 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00352281 1.64211663 12.59986494 +Pt 2.846373 1.64332598 12.60474717 +Pt 5.67043858 1.62734124 12.6334875 +Pt 1.423987 4.09346513 12.59343531 +Pt 4.25970634 4.09871092 12.60964504 +Pt 7.08295555 4.10036076 12.60807148 +Pt 2.81579274 6.55765691 12.64051158 +Pt 5.67278035 6.51867682 12.61787547 +Pt 8.52568588 6.55959915 12.64349738 +Pt 0.0332319 0.0193828 14.91467086 +Pt 2.83134159 0.02067184 14.92187982 +Pt 5.68073067 0.02724327 15.16957191 +Pt 1.4319493 2.47220521 14.91982517 +Pt 4.1986696 2.4670966 14.96802262 +Pt 7.15967409 2.46806597 14.95127854 +Pt 2.82725128 4.93268817 14.92066126 +Pt 5.68008915 4.98850338 15.08495869 +Pt 8.53215849 4.93398362 14.92079415 +C 5.7458041 2.85072252 17.46342404 +C 5.82031887 3.33406572 18.70246595 +C 5.68036711 3.24385328 16.1218708 +H 5.72848059 1.51623986 17.39886085 +H 5.83973795 4.40588001 18.87314616 +H 5.86409857 2.68299533 19.56637984 +C 5.70544618 0.21265952 17.14952886 +H 4.7864386 -0.06494947 17.66962518 +H 6.62531895 -0.09642009 17.65008604 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2157, +label = "C=CC=[Pt] + C=CC=[Pt] <=> C=CC[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50802e-20,'m^2/(molecule*s)'), n=2.73598, Ea=(89.0176,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02255, dn = +|- 0.00287314, dEa = +|- 0.018095 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0509378 1.62985215 12.61363381 +Pt 2.83095395 1.63976316 12.62827303 +Pt 5.61941216 1.6330581 12.69365292 +Pt 1.40330403 4.07441534 12.56792105 +Pt 4.24161257 4.07095786 12.62333391 +Pt 7.05203874 4.07924255 12.60147707 +Pt 2.78586501 6.55549391 12.61778744 +Pt 5.63374935 6.49586737 12.61463805 +Pt 8.49290626 6.55432201 12.61689911 +Pt -0.00724193 -0.02551977 14.92766494 +Pt 2.75856316 -0.05366321 14.90229481 +Pt 5.66570448 -0.04177992 15.10802321 +Pt 1.33767252 2.42993586 14.89547251 +Pt 4.07252908 2.37349144 15.08939221 +Pt 7.10826677 2.47184458 15.00011796 +Pt 2.80222001 4.9123925 14.86391738 +Pt 5.6638224 4.88406287 15.07872388 +Pt 8.50867347 4.91096257 14.86805897 +C 5.09747155 2.66974281 16.96067645 +C 3.72740037 2.77733091 17.24601195 +C 6.18968426 3.48394206 16.58585575 +H 5.44800661 1.38293375 17.2326639 +H 3.21179944 1.94180299 17.70714412 +H 3.27260952 3.75470398 17.38221562 +H 6.88515221 3.84522874 17.34518434 +C 4.79362246 -0.66947232 17.9499155 +C 5.14561771 -1.30093681 19.08961947 +C 5.72760966 0.09724165 17.13119392 +H 3.76559268 -0.74007131 17.60217023 +H 4.42356768 -1.87285759 19.66097636 +H 6.16126461 -1.26710704 19.47023975 +H 6.74841305 0.12884283 17.52799538 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2158, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18458e-13,'m^2/(molecule*s)'), n=1.70955, Ea=(93.8353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02324, dn = +|- 0.00295985, dEa = +|- 0.018641 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01279744 1.60557883 12.63365497 +Pt 2.83904686 1.63360108 12.57974794 +Pt 5.67614807 1.63297699 12.58923629 +Pt 1.41976545 4.0782316 12.57368307 +Pt 4.27420501 4.09268361 12.61869552 +Pt 7.06759716 4.09958224 12.64057803 +Pt 2.84893957 6.54110065 12.60820168 +Pt 5.65621787 6.52116813 12.65944125 +Pt 8.50317573 6.5308432 12.58037342 +Pt 0.02422775 0.04332737 15.00903565 +Pt 2.88494695 0.00546561 14.89022665 +Pt 5.67131256 -0.00228318 14.90976885 +Pt 1.46976988 2.47666745 14.92602255 +Pt 4.27040026 2.43540977 14.90322486 +Pt 7.11024168 2.45544808 14.91429037 +Pt 2.85269219 4.8857228 14.88535617 +Pt 5.74824962 4.85339088 15.12564943 +Pt 8.56182308 4.90141017 14.92720034 +C 5.31950246 3.83751215 18.01568354 +C 5.80526644 4.96814952 17.1508994 +H 5.98520236 2.96639703 17.93057725 +H 4.3091965 3.50885679 17.76427919 +H 5.34032527 4.14791037 19.06950614 +H 6.77439193 5.35402215 17.48924131 +H 4.99794103 6.05754086 17.19698782 +N 4.31080572 7.16987268 17.07222412 +H 3.37732724 7.0679773 17.47246302 +H 4.77952472 7.94645072 17.5401518 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2159, +label = "CC(O)[Pt] + OCO[Pt] <=> OC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84568e-18,'m^2/(molecule*s)'), n=2.46982, Ea=(197.341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04855, dn = +|- 0.00610739, dEa = +|- 0.0384642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 *3 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {13,S} {15,S} +13 *4 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00490441 1.66487649 12.6416777 +Pt 2.8444837 1.64103334 12.56426184 +Pt 5.70413166 1.65266813 12.63567946 +Pt 1.42311175 4.09642106 12.57581478 +Pt 4.27323646 4.09801224 12.61034917 +Pt 7.06821561 4.09430295 12.69998377 +Pt 2.86233258 6.55508715 12.60077607 +Pt 5.67298116 6.52789922 12.6256077 +Pt 8.51946731 6.54073514 12.56437454 +Pt 0.05490044 0.06671929 14.95425645 +Pt 2.91679841 0.01817214 14.87384547 +Pt 5.69246015 -0.0068453 14.91415324 +Pt 1.51100935 2.48899681 14.90542494 +Pt 4.26759075 2.43745696 14.90040418 +Pt 7.14295071 2.46077426 15.13764568 +Pt 2.8596458 4.91708966 14.88616322 +Pt 5.70696138 4.88271727 15.05660209 +Pt 8.57864123 4.94600675 14.94216328 +O 7.93863415 3.28564311 17.78548532 +C 8.98219291 -0.3533257 17.37727426 +C 7.30206039 2.42470131 17.03150881 +H 8.16107893 -0.93926748 16.99628243 +H 8.79102531 0.18203682 18.30790734 +H 9.95028785 -0.18446247 16.93694985 +H 6.83733347 1.64967952 17.64545608 +H 8.32585304 3.99736203 17.20454438 +O 4.9444011 4.41653684 19.39593798 +O 5.55443399 5.05554075 17.25658657 +C 4.74588549 4.18420633 18.01445848 +H 4.98662124 3.14694746 17.73255831 +H 3.67378498 4.34336044 17.83826245 +H 5.88950025 4.31063555 19.58339544 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2160, +label = "C=C=C=[Pt] + O[Pt] <=> O=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46681e-14,'m^2/(molecule*s)'), n=1.4139, Ea=(125.758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04319, dn = +|- 0.00544792, dEa = +|- 0.0343109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03562355 1.64171033 12.62714976 +Pt 2.80330304 1.62011062 12.59626529 +Pt 5.64911079 1.6268809 12.60356961 +Pt 1.40711683 4.08159034 12.5813555 +Pt 4.24917549 4.13903057 12.56655749 +Pt 7.0515412 4.06981919 12.63349744 +Pt 2.8106085 6.56657036 12.64187912 +Pt 5.6989962 6.53525297 12.72151244 +Pt 8.47677572 6.52732557 12.59713592 +Pt 0.01225026 -0.0119269 14.97184135 +Pt 2.84610855 -0.00459998 15.07339116 +Pt 5.70409178 -0.16029246 14.93379498 +Pt 1.36634866 2.42067222 14.9198938 +Pt 4.17673022 2.57577915 14.81727472 +Pt 7.00828285 2.34050864 15.08257644 +Pt 2.80299897 4.87969 14.91336716 +Pt 5.66585307 4.96579512 15.13168889 +Pt 8.46710568 4.79592355 14.89164956 +C 5.64740144 4.51353067 18.17262662 +C 5.58979142 3.96577009 16.94652018 +C 5.45626379 2.6535399 16.44325995 +H 5.74832774 5.58029923 18.32165904 +H 5.58746426 3.8758657 19.04987489 +O 4.43463736 0.27590641 16.49322649 +H 4.88935561 1.45037696 16.74992473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2161, +label = "[Pt]=CCC=[Pt] + CCO[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9577e-11,'m^2/(molecule*s)'), n=0.396638, Ea=(49.6347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00961, dn = +|- 0.00123214, dEa = +|- 0.00776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0027893 1.62478376 12.6372527 +Pt 2.83408352 1.63108473 12.57614213 +Pt 5.69093826 1.62700622 12.65270564 +Pt 1.40523681 4.0752364 12.56516767 +Pt 4.26639479 4.07585489 12.59748743 +Pt 7.06972213 4.08900596 12.61749059 +Pt 2.83770174 6.54292011 12.61596145 +Pt 5.64720863 6.53278764 12.66359424 +Pt 8.51875828 6.56159955 12.62236852 +Pt -0.02867046 -0.0117164 15.09356527 +Pt 2.86455124 0.00996312 14.92624075 +Pt 5.69487412 -0.09329327 15.11025815 +Pt 1.44335697 2.42140353 14.92274623 +Pt 4.24025757 2.39567504 14.91824119 +Pt 7.10694957 2.48860518 15.01420559 +Pt 2.82508249 4.80477694 14.84715929 +Pt 5.66002908 4.96897727 14.98793468 +Pt 8.52646588 4.90963617 14.89853023 +C 6.99632561 1.08542251 17.56706062 +C 6.75745051 2.37178025 16.86722394 +C 7.10202214 -0.10919655 16.63196529 +H 7.92891659 1.21244194 18.15019566 +H 6.20729075 0.91543135 18.31986053 +H 6.11846358 3.68002903 17.22863496 +H 7.14494635 -1.06293024 17.16762875 +O 5.59521349 4.66961707 17.16695459 +C 6.17624613 5.62360878 18.0882384 +C 5.63380486 5.37416992 19.48853019 +H 7.27073917 5.54556334 18.05630865 +H 5.904274 6.62023718 17.73262518 +H 4.54436843 5.45926596 19.50031787 +H 5.90300858 4.37658434 19.843918 +H 6.0489446 6.10836127 20.1845046 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2162, +label = "O=C=C[Pt] + ON=[Pt] <=> O=C=C=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67433e-09,'m^2/(molecule*s)'), n=1.52064, Ea=(131.169,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00982, dn = +|- 0.00125948, dEa = +|- 0.00793218 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00042846 1.62337364 12.62073576 +Pt 2.8198616 1.64389606 12.61614122 +Pt 5.6788889 1.64207412 12.61739665 +Pt 1.41021553 4.08743401 12.61471823 +Pt 4.24722964 4.08201707 12.59035552 +Pt 7.08461014 4.08985317 12.61305445 +Pt 2.85157307 6.54203938 12.63580094 +Pt 5.63613802 6.54825651 12.6489833 +Pt 8.49276496 6.51276477 12.60181887 +Pt -0.00182474 -0.05501059 15.09055715 +Pt 2.86615287 -0.01570699 14.91345248 +Pt 5.64557749 -0.01973425 14.9178054 +Pt 1.46695319 2.42143345 14.97871216 +Pt 4.25034953 2.43107476 14.92329548 +Pt 7.03199461 2.42208836 14.9825163 +Pt 2.84973714 4.87094899 14.92786206 +Pt 5.65490135 4.86514817 14.91660595 +Pt 8.50017804 4.97000961 15.06682492 +O 8.53045579 4.63030193 18.01936869 +C 8.49456378 2.76940333 16.36088311 +C 8.50248692 4.09163522 16.95518822 +H 8.57086387 1.63470141 17.07391831 +O -0.94180519 -0.12606277 17.82134759 +N 0.07080532 0.32453751 17.03863249 +H -1.43302808 -0.82227318 17.32698012 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2163, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]=CCC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9818e-08,'m^2/(molecule*s)'), n=0.464486, Ea=(144.818,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02371, dn = +|- 0.00301862, dEa = +|- 0.0190112 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *4 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00033082 1.68235936 12.65107052 +Pt 2.82849537 1.67063343 12.61835997 +Pt 5.68318497 1.66056962 12.65938153 +Pt 1.48375571 4.07251287 12.65168358 +Pt 4.29446952 4.10393617 12.62309157 +Pt 7.13409715 4.08799899 12.60280878 +Pt 2.83757273 6.51204039 12.62901893 +Pt 5.68063906 6.55235974 12.5925786 +Pt 8.52403233 6.56760606 12.57116723 +Pt 0.01269158 0.03695991 14.86094441 +Pt 2.92515485 0.05675045 14.88276202 +Pt 5.74114294 0.04614524 14.95983106 +Pt 1.30234618 2.39679321 15.1296919 +Pt 4.2099452 2.44044368 15.00448455 +Pt 6.99715482 2.53706586 15.19585645 +Pt 3.06088668 4.97426556 15.11700938 +Pt 5.92976016 5.04498983 14.93257746 +Pt 8.7117238 4.99343801 14.85651139 +C 5.15267873 3.8704277 17.40380276 +C 6.42865245 3.960464 16.5899829 +C 3.96023057 3.76564102 16.47268806 +H 5.15621078 2.99483802 18.07388362 +H 5.07136826 4.76365434 18.04423966 +H 7.29086972 4.29092295 17.1751055 +O 1.17805134 1.04443834 17.66253505 +C 1.6922116 3.35340752 17.90116752 +C 1.30477827 2.25689708 17.08365059 +H 1.31257357 4.33553806 17.63781951 +H 1.79564545 3.17780223 18.97541262 +H 2.8714056 3.56079455 17.30932089 +H 1.19443412 1.13768997 18.63338949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2164, +label = "OC=[Pt] + C#[Pt] <=> C$[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.91277e-13,'m^2/(molecule*s)'), n=1.43482, Ea=(182.199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00931, dn = +|- 0.00119357, dEa = +|- 0.00751707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,T} +7 *4 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03542181 1.67897662 12.65160561 +Pt 2.82155536 1.61421285 12.62960151 +Pt 5.68420852 1.67849544 12.64768943 +Pt 1.41210312 4.09811379 12.59734013 +Pt 4.23812185 4.09488465 12.59698708 +Pt 7.0730085 4.11114373 12.606651 +Pt 2.82556758 6.55684244 12.59858845 +Pt 5.65586232 6.58361783 12.60539773 +Pt 8.48851285 6.58380634 12.60692787 +Pt -0.04975647 0.08479747 14.9313719 +Pt 2.82062783 0.0307515 15.19244572 +Pt 5.68557615 0.08625441 14.92857735 +Pt 1.434828 2.46202281 14.93382974 +Pt 4.20534328 2.46610012 14.93825454 +Pt 7.06859886 2.54387576 15.19752616 +Pt 2.81690997 4.94363248 14.92684287 +Pt 5.53170013 4.95597636 14.90599487 +Pt 8.59760168 4.94533449 14.91214155 +O 6.01106262 2.82684945 17.93498906 +C 7.04590895 3.16682447 17.13547906 +H 7.98872531 3.07628686 17.68395769 +H 5.18839605 2.775982 17.40532745 +C 7.0674905 5.52485519 15.9942901 +H 7.03869114 4.54166763 16.95000092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2165, +label = "NN[Pt] + O=CC#[Pt] <=> NN=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.2123e-20,'m^2/(molecule*s)'), n=2.83571, Ea=(118.721,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02927, dn = +|- 0.00371726, dEa = +|- 0.0234112 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *3 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03360816 1.66049994 12.64247193 +Pt 2.81822996 1.64040189 12.58165583 +Pt 5.67145391 1.65439036 12.63156552 +Pt 1.39363285 4.11302929 12.62691921 +Pt 4.25366885 4.11181133 12.62683138 +Pt 7.06708958 4.08912032 12.62865715 +Pt 2.82328354 6.54428679 12.59388991 +Pt 5.64884743 6.54731957 12.60247827 +Pt 8.48045853 6.54210975 12.5995509 +Pt -0.03168216 0.00018572 14.92353288 +Pt 2.80035878 0.06867902 14.93682027 +Pt 5.64343858 -0.01222622 14.9106166 +Pt 1.42080651 2.46825871 14.91401471 +Pt 4.2022213 2.46288903 14.90858538 +Pt 7.03393704 2.4158439 15.07049839 +Pt 2.81694759 4.91348555 14.94536693 +Pt 5.61657715 4.94560371 15.02549189 +Pt 8.51037738 4.92149594 15.00907652 +N 6.15170568 2.29070699 17.8275891 +N 7.06276037 2.80557735 17.04547539 +H 5.97118508 2.72832038 18.72531203 +H 5.59072496 1.4878106 17.54635206 +H 7.12003412 4.10442699 17.0347967 +O 8.12110945 6.8690079 17.95579666 +C 7.10326524 6.42814298 17.41166232 +C 7.08380936 5.33696384 16.3909001 +H 6.09615495 6.73520919 17.7580441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2166, +label = "[Pt]C#N + C#[Pt] <=> C$[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61384e-08,'m^2/(molecule*s)'), n=0.721785, Ea=(199.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02084, dn = +|- 0.00265724, dEa = +|- 0.0167352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,T} +5 *3 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *4 C u0 p0 c0 {6,Q} +6 *5 X u0 p0 c0 {5,Q} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05057631 1.6046113 12.58390805 +Pt 2.87874515 1.63936374 12.62581767 +Pt 5.67886571 1.63403791 12.59295461 +Pt 1.42859796 4.08866194 12.57894569 +Pt 4.27246848 4.07915462 12.62389787 +Pt 7.07733484 4.10834213 12.59768575 +Pt 2.85726984 6.54227061 12.61906588 +Pt 5.64591964 6.5128809 12.71389347 +Pt 8.50722811 6.54823009 12.60425687 +Pt 0.00563531 0.02058802 15.20186212 +Pt 2.84160457 0.01144178 14.95782759 +Pt 5.64224796 -0.06063102 14.9844491 +Pt 1.49589737 2.47554505 14.91703873 +Pt 4.25769606 2.41621755 15.01535558 +Pt 7.22355262 2.48447467 14.84357054 +Pt 2.8615144 4.87269887 14.90063522 +Pt 5.68064998 4.99313135 15.09556145 +Pt 8.53755991 4.91248185 14.9043616 +N 5.64141726 4.02418257 17.02529388 +C 5.33943596 2.868666 16.75686351 +C 6.94238076 0.92168464 16.08432647 +H 6.1397748 1.75540933 16.95561115 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2167, +label = "C=CC=[Pt] + O=C[Pt] <=> O=C=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57569e-19,'m^2/(molecule*s)'), n=2.35216, Ea=(95.9881,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00972, dn = +|- 0.00124652, dEa = +|- 0.00785053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,D} +11 *3 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01841068 1.6380874 12.66232817 +Pt 2.81228082 1.63632656 12.59292572 +Pt 5.67031964 1.6392072 12.622904 +Pt 1.41958695 4.05804572 12.63136067 +Pt 4.24273559 4.0843603 12.59581435 +Pt 7.07225642 4.06821883 12.62908358 +Pt 2.85471217 6.53844643 12.62830049 +Pt 5.64835723 6.54182288 12.59294101 +Pt 8.50545125 6.52503055 12.55870572 +Pt 0.01303145 0.00895507 15.06237003 +Pt 2.89348127 -0.04557978 14.85888525 +Pt 5.66318281 -0.02721326 14.90202208 +Pt 1.40126836 2.42023282 15.07028095 +Pt 4.19843153 2.44993235 14.90133809 +Pt 6.9943575 2.48386129 15.08120071 +Pt 2.82401438 4.89590382 14.94516245 +Pt 5.63216662 4.93222312 14.91619295 +Pt 8.50547672 4.9026874 14.91046485 +C 6.10217541 1.93902668 17.95030982 +C 5.96507276 2.35777137 19.23112444 +C 7.02349425 2.57570527 17.04931423 +H 5.48747447 1.12339941 17.58250661 +H 5.24041362 1.90486883 19.89636747 +H 6.55960455 3.17513683 19.62425453 +H 7.59617837 3.40530801 17.47136393 +O 1.68782775 0.67151996 17.50762052 +C 0.87692319 1.12871459 16.72348957 +H -0.10443367 1.63381604 17.15383482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2168, +label = "CCC=[Pt] + NN[Pt] <=> CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.38702e-17,'m^2/(molecule*s)'), n=1.48854, Ea=(66.029,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01052, dn = +|- 0.00134767, dEa = +|- 0.00848758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *3 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02825419 1.62508473 12.63206289 +Pt 2.84940566 1.63215507 12.60612459 +Pt 5.67981473 1.64336049 12.64326807 +Pt 1.4347675 4.07070498 12.57595049 +Pt 4.27398515 4.07238208 12.65064296 +Pt 7.07837732 4.07472409 12.61673493 +Pt 2.83895982 6.52985694 12.58568971 +Pt 5.65225998 6.50243327 12.63204175 +Pt 8.49995621 6.54658111 12.57754197 +Pt 0.00561474 -0.01789735 14.96170953 +Pt 2.80869588 -0.05348555 14.9172177 +Pt 5.7028121 -0.00593211 14.91156846 +Pt 1.37983679 2.41992184 14.91070085 +Pt 4.11762064 2.3525237 14.96709805 +Pt 7.12341056 2.48277602 15.12938375 +Pt 2.86396465 4.90712836 14.91193189 +Pt 5.72017581 4.89615811 15.11746702 +Pt 8.5913253 4.9372749 14.85424865 +C 7.36907139 4.26785721 17.73859073 +C 6.57890583 5.19800302 18.67964731 +C 6.5365269 3.76478368 16.58964399 +H 8.26695658 4.79287445 17.37217796 +H 7.72886466 3.39072728 18.2960993 +H 5.70831419 4.68833968 19.09920278 +H 6.23016583 6.08062102 18.13812023 +H 7.21724739 5.51807264 19.50652914 +H 5.43339639 3.12536879 17.02688891 +N 3.34701097 2.86847655 17.93585045 +N 4.34952384 2.40480015 17.06371055 +H 2.93038169 3.70085917 17.52123139 +H 2.61683659 2.16625894 18.05342394 +H 4.62815761 1.47606908 17.3886098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2169, +label = "O=C(O)[Pt] + C=[Pt] <=> C#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44491e-12,'m^2/(molecule*s)'), n=1.6156, Ea=(65.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02197, dn = +|- 0.00279986, dEa = +|- 0.0176334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00134188 1.64174298 12.64812719 +Pt 2.82968926 1.63040912 12.6128332 +Pt 5.70513008 1.64769915 12.65007272 +Pt 1.42567139 4.06602827 12.60619369 +Pt 4.25537482 4.08356796 12.56784373 +Pt 7.09412999 4.07016533 12.61459314 +Pt 2.84739598 6.54224816 12.60670519 +Pt 5.67018146 6.54850757 12.60070985 +Pt 8.49119386 6.55223219 12.59254698 +Pt -0.01187547 -0.04154504 15.02035423 +Pt 2.90572207 -0.03729717 15.04683633 +Pt 5.65620628 -0.0348645 14.91556282 +Pt 1.45196073 2.49028353 15.0638404 +Pt 4.24704426 2.47783076 14.88990468 +Pt 7.0375874 2.45116457 15.11209785 +Pt 2.84060317 4.90168843 14.90550718 +Pt 5.65251202 4.89598856 14.86694821 +Pt 8.52262825 4.92959876 14.89093504 +O 6.40546545 1.49241486 17.79839849 +O 6.52915306 3.77088086 17.79863993 +C 6.71942578 2.70557072 17.26357976 +H 5.90986297 1.67213229 18.62348633 +C 1.44401849 0.78252905 16.11141638 +H 1.43827532 0.75345838 17.20499983 +H -0.57707808 2.59654893 16.54626555 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2170, +label = "O=CC=[Pt] + OC=[Pt] <=> O=CC=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.33187e-09,'m^2/(molecule*s)'), n=0.0377164, Ea=(122.564,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01236, dn = +|- 0.00158299, dEa = +|- 0.00996961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *1 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02171657 1.65651573 12.62968886 +Pt 2.82694339 1.64652276 12.57055127 +Pt 5.67947134 1.66102165 12.6247305 +Pt 1.41777979 4.0967525 12.57615549 +Pt 4.26680878 4.11140998 12.6307806 +Pt 7.0651976 4.09055505 12.65591422 +Pt 2.83541439 6.55198703 12.59453708 +Pt 5.6643129 6.52696079 12.63791821 +Pt 8.49554859 6.55886436 12.57938257 +Pt -0.00081207 0.03422721 14.92281922 +Pt 2.84231015 0.04872669 14.91875179 +Pt 5.65938336 0.01999676 14.90948615 +Pt 1.43156097 2.48292689 14.91235465 +Pt 4.21255084 2.4612952 14.89546874 +Pt 7.09145449 2.48317826 15.12882004 +Pt 2.81851718 4.92958361 14.92030922 +Pt 5.66955745 4.95821854 15.13311933 +Pt 8.53031788 4.9549104 14.88260403 +O 6.29048525 1.98780543 19.15931829 +C 6.04239576 2.06570735 17.95898079 +C 6.92342772 2.8131099 17.06014095 +H 5.14956271 1.58127638 17.5151539 +H 7.77756496 3.28602822 17.54762063 +O 4.65907997 4.78669278 17.86142581 +C 5.73017932 4.85498548 17.08382051 +H 6.57813183 5.2491712 17.64169126 +H 3.86780503 4.55225497 17.32895853 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2171, +label = "CC#[Pt] + N[Pt] <=> N=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47639e-07,'m^2/(molecule*s)'), n=0.681154, Ea=(256.675,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00997, dn = +|- 0.00127865, dEa = +|- 0.00805291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *1 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03506304 1.64536553 12.62827546 +Pt 2.84299176 1.65318144 12.61252329 +Pt 5.66114907 1.66644223 12.660326 +Pt 1.42816653 4.08598049 12.57248623 +Pt 4.2647363 4.09367573 12.64452907 +Pt 7.07104602 4.09147849 12.61492195 +Pt 2.82848336 6.55059438 12.58247297 +Pt 5.64740858 6.52015187 12.62366221 +Pt 8.49428213 6.56100324 12.57703877 +Pt -0.00332029 0.00828226 14.94545813 +Pt 2.80015485 -0.03597068 14.90528915 +Pt 5.69853954 0.0074676 14.91571696 +Pt 1.36287148 2.45139944 14.90854458 +Pt 4.14462974 2.34919086 14.9747287 +Pt 7.09174525 2.51819718 15.13303009 +Pt 2.85480669 4.93364365 14.89309341 +Pt 5.72596391 4.92212647 15.09865069 +Pt 8.57504869 4.95206494 14.85175383 +C 7.28445745 4.22406845 17.76878459 +C 6.4279452 3.7584002 16.62825912 +H 6.70690259 4.91216225 18.39813822 +H 7.57137452 3.36345755 18.38509149 +H 8.20015496 4.73147116 17.44613643 +N 4.11852605 2.52954036 16.89813922 +H 4.27465771 1.59730181 17.32412892 +H 5.42694039 3.26827355 17.03169588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2172, +label = "C=C=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90479e-20,'m^2/(molecule*s)'), n=2.47607, Ea=(149.917,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03883, dn = +|- 0.0049076, dEa = +|- 0.0309079 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01314002 1.63941769 12.62007546 +Pt 2.84638509 1.6592573 12.63704169 +Pt 5.62486324 1.61694999 12.70074389 +Pt 1.43253891 4.09950038 12.59990471 +Pt 4.21778045 4.07675012 12.66019167 +Pt 7.0482412 4.0471687 12.57397513 +Pt 2.81757319 6.54850992 12.6182004 +Pt 5.64496617 6.55559022 12.58452239 +Pt 8.48343914 6.554781 12.58128382 +Pt 0.08434091 0.02031827 14.96918673 +Pt 2.80301162 0.00727322 14.90808921 +Pt 5.55827549 -0.04174941 15.03253173 +Pt 1.41425942 2.48352207 14.91649576 +Pt 4.17584007 2.50981133 15.17894453 +Pt 7.09051211 2.46996164 14.98572596 +Pt 2.81605653 4.93688685 15.07218318 +Pt 5.66753724 4.93272586 14.87932974 +Pt 8.42922861 4.87323799 14.82166765 +C 4.21728882 2.58786502 17.35343674 +C 5.60329701 2.42507397 17.25799717 +C 6.8247463 2.14017869 16.9953045 +H 3.63132317 1.72947905 17.68215815 +H 3.83444003 3.53540004 17.72518744 +H 7.51615043 1.00341844 17.23671409 +C -3.01003829 -0.84504934 17.1357818 +C -1.70605795 -1.08200835 16.64535937 +C -0.54767819 -0.29527182 16.89969058 +H -3.73546366 -1.64969582 17.18746197 +H -3.14267875 -0.04655471 17.86082774 +H 0.19291015 -0.63229052 17.62811147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2173, +label = "OCO[Pt] + N[Pt] <=> N=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.99221e-13,'m^2/(molecule*s)'), n=1.32725, Ea=(-3.02194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03373, dn = +|- 0.0042742, dEa = +|- 0.0269188 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02068032 1.64358453 12.61885046 +Pt 2.81269279 1.64366459 12.59055035 +Pt 5.65831464 1.65104283 12.61139457 +Pt 1.41336246 4.05703184 12.65394698 +Pt 4.22870731 4.09641296 12.5968928 +Pt 7.05976045 4.08383978 12.60985666 +Pt 2.85709049 6.55315489 12.65477823 +Pt 5.64304099 6.54829482 12.5941446 +Pt 8.50674432 6.5296651 12.54796758 +Pt -0.05498119 0.01352677 15.03708232 +Pt 2.87070402 -0.0276952 14.84757156 +Pt 5.60899044 -0.00367532 14.90934525 +Pt 1.37727647 2.48962429 15.01985524 +Pt 4.17012087 2.47640128 14.91181065 +Pt 6.93348846 2.52667016 14.95688324 +Pt 2.79103323 4.92590941 14.95417417 +Pt 5.60085139 4.95212139 14.91649731 +Pt 8.46405817 4.94274667 14.91248457 +O 6.59651744 2.17863902 19.32657678 +O 7.22901404 2.50354587 17.11978869 +C 6.25479858 1.90933048 17.99017724 +H 6.25698233 0.81930036 17.88794613 +H 5.27871014 2.32131142 17.70943748 +H 6.53336075 3.13414966 19.47010467 +N 0.73057805 1.22182586 16.50425959 +H 1.48738582 0.79291225 17.04123483 +H -0.29446239 1.87100485 17.04867786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2174, +label = "C=CC=[Pt] + C=CC=[Pt] <=> C=CC#[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.66092e-17,'m^2/(molecule*s)'), n=1.55706, Ea=(171.426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01431, dn = +|- 0.00183033, dEa = +|- 0.0115273 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 *4 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *3 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02598051 1.59865581 12.65945545 +Pt 2.820384 1.60805977 12.58029567 +Pt 5.66815302 1.61088454 12.62765295 +Pt 1.40442343 4.06200354 12.57677545 +Pt 4.23904641 4.05949633 12.58692369 +Pt 7.07327411 4.0323343 12.62105885 +Pt 2.84710347 6.52327752 12.64443059 +Pt 5.62617652 6.52957558 12.63823693 +Pt 8.48113721 6.51021603 12.57482645 +Pt -0.00118757 -0.11413903 15.09686704 +Pt 2.84517369 -0.0581191 14.91724928 +Pt 5.60176994 -0.0764711 14.91263316 +Pt 1.406003 2.40819772 14.89557524 +Pt 4.20769327 2.39171188 14.90668817 +Pt 7.03564861 2.42868012 15.10246627 +Pt 2.78981276 4.79831904 14.90895252 +Pt 5.66601521 4.82338066 14.89553767 +Pt 8.48420882 4.85732156 14.92194226 +C 5.84335962 2.18075698 17.88616236 +C 5.5083605 2.99335935 18.90590673 +C 7.09874469 2.29363867 17.141184 +H 5.15580074 1.39497672 17.58136233 +H 4.55985667 2.88640873 19.42058141 +H 6.16564313 3.793218 19.23182275 +H 7.82037364 2.99632439 17.56930303 +C -0.38737073 -0.94095717 18.06816024 +C -0.64902279 -0.53118269 19.33593343 +C -0.29228491 -0.10490197 16.93141488 +H -0.18440351 -1.99369678 17.86306704 +H -0.66513824 -1.24264138 20.15145449 +H -0.85209604 0.50478068 19.57197292 +H -0.79809502 1.20192209 17.21502993 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2175, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72243e-08,'m^2/(molecule*s)'), n=0.677295, Ea=(255.65,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0206, dn = +|- 0.00262728, dEa = +|- 0.0165465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00662862 1.65278108 12.60221523 +Pt 2.86329314 1.63303986 12.60879981 +Pt 5.69658571 1.6297121 12.63726376 +Pt 1.43310458 4.08433299 12.58274079 +Pt 4.28163491 4.09731216 12.59076184 +Pt 7.10140733 4.05100493 12.66991501 +Pt 2.83419054 6.54739522 12.60504157 +Pt 5.72080447 6.49804308 12.59403518 +Pt 8.55502239 6.54465461 12.65553596 +Pt 0.10003806 -0.01312539 14.81497777 +Pt 2.8730342 -0.00226105 14.93989714 +Pt 5.69014015 -0.04374785 15.16725564 +Pt 1.44750905 2.44991977 14.91624769 +Pt 4.16709359 2.43874393 14.87280762 +Pt 7.23026641 2.35038752 15.22774151 +Pt 2.83619504 4.90513079 14.88668219 +Pt 5.70380633 5.02857777 15.05451379 +Pt 8.54151483 4.89487688 14.93148105 +N 5.55969744 3.27848265 16.09405135 +C 5.4764755 2.98151699 17.44126906 +H 6.29276674 3.3468495 18.06665291 +H 4.48272049 3.02513113 17.89149443 +H 5.78858695 1.66212579 17.30291924 +C 7.55073551 0.40906858 17.75339888 +C 6.67316091 0.89754664 16.6224266 +H 6.95997844 -0.21770892 18.43113975 +H 8.40441842 -0.17434019 17.39729542 +H 7.94442336 1.2615166 18.31814211 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2176, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10156e-19,'m^2/(molecule*s)'), n=2.29823, Ea=(112.579,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02968, dn = +|- 0.00376874, dEa = +|- 0.0237354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01186098 1.60890371 12.66342152 +Pt 2.83396864 1.621059 12.57975542 +Pt 5.68712116 1.63288583 12.6341725 +Pt 1.41647446 4.07594796 12.58051184 +Pt 4.25222923 4.07733521 12.59190135 +Pt 7.08392503 4.04791084 12.63214292 +Pt 2.8489747 6.53577495 12.62734423 +Pt 5.64072057 6.53730997 12.63680094 +Pt 8.4927145 6.52579683 12.57264734 +Pt 0.01813682 -0.01903706 15.1102554 +Pt 2.86107444 -0.02244701 14.91082166 +Pt 5.6386756 -0.04150069 14.89997164 +Pt 1.4432301 2.44760153 14.89638887 +Pt 4.24042311 2.43085502 14.90069739 +Pt 7.08490168 2.42549045 15.15675555 +Pt 2.82752517 4.86725186 14.91005885 +Pt 5.68202831 4.86810691 14.91739948 +Pt 8.50500853 4.88940852 14.91836358 +C 5.95491557 2.17156957 18.01284382 +C 7.20873069 2.30640582 17.17890023 +H 5.34502074 3.0735437 17.89579309 +H 5.34426046 1.32128179 17.70349667 +H 6.20487568 2.06562023 19.07511546 +H 7.93566813 3.02610849 17.56837715 +C -0.01682298 0.01755336 17.05487197 +H 0.89465207 0.25749339 17.60394434 +H -0.74843294 -0.58645268 17.59387671 +H -0.67004186 1.26424607 17.31169875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2177, +label = "O=CC=[Pt] + C=C=C=[Pt] <=> O=CC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31833e-07,'m^2/(molecule*s)'), n=0.57852, Ea=(93.2867,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03318, dn = +|- 0.00420546, dEa = +|- 0.0264859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *3 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03484528 1.67431235 12.61954793 +Pt 2.81287126 1.63150007 12.65596073 +Pt 5.64764541 1.6657858 12.59838084 +Pt 1.38074561 4.12131433 12.60850791 +Pt 4.24964181 4.11899993 12.61694199 +Pt 7.0533116 4.11269973 12.64626569 +Pt 2.83150353 6.56141897 12.56221965 +Pt 5.66385938 6.52242766 12.69308149 +Pt 8.46834117 6.55089025 12.61760923 +Pt -0.05494546 0.07903427 14.90319387 +Pt 2.80612942 0.23091918 15.06898197 +Pt 5.67567651 0.02523581 14.8625192 +Pt 1.37246574 2.5367951 14.92231713 +Pt 4.16757494 2.50017271 14.95612257 +Pt 7.08590523 2.46833946 15.04422062 +Pt 2.79283191 4.97682148 14.8876386 +Pt 5.59520841 5.0063059 15.19926202 +Pt 8.56144731 4.92051435 15.02960533 +O 5.72990147 3.39023761 18.63894273 +C 5.67456963 2.63359163 17.68208825 +C 5.56119938 3.09027955 16.26155848 +H 5.7071704 1.53466275 17.78944501 +H 5.20144684 4.41819264 16.69528188 +C 7.13944668 7.27074725 18.32182181 +C 7.16274403 6.82930831 17.07249643 +C 7.21720448 5.82191153 16.14549358 +H 7.06276445 8.32355424 18.56150511 +H 7.18546555 6.5570121 19.13959456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2178, +label = "[Pt]=CCC=[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40404e-14,'m^2/(molecule*s)'), n=1.72517, Ea=(123.214,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03791, dn = +|- 0.004794, dEa = +|- 0.0301925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {13,S} {14,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {15,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00358708 1.64948556 12.66823721 +Pt 2.81161505 1.64234741 12.65327385 +Pt 5.68160493 1.61821104 12.6354476 +Pt 1.41950177 4.05268513 12.61791052 +Pt 4.26487046 4.06489078 12.58131031 +Pt 7.09791378 4.09923184 12.57341809 +Pt 2.83794085 6.53459703 12.6141118 +Pt 5.65874693 6.57397651 12.61320878 +Pt 8.53753655 6.56110167 12.6287464 +Pt 0.02540775 -0.10102731 15.00009713 +Pt 2.90002673 -0.07025607 14.94068216 +Pt 5.75493291 -0.10900087 15.17818381 +Pt 1.44564195 2.34376459 15.16573843 +Pt 4.25268377 2.37522618 14.94597202 +Pt 7.01076687 2.52538737 14.92577553 +Pt 2.85087172 4.77288228 14.87127941 +Pt 5.67109379 4.91222966 14.87578566 +Pt 8.52306338 4.89228152 14.91017509 +C 7.32703911 1.2487224 17.44956948 +C 6.75616795 2.40642487 16.83455296 +C 7.28827477 -0.00337279 16.63265935 +H 7.15369549 1.11796098 18.52552171 +H 8.5902163 1.65971502 17.36809191 +H 6.37821209 3.22699884 17.4400076 +H 7.33521157 -0.90901419 17.2400949 +N 1.46217726 3.40676061 17.92122518 +C 1.42097157 2.25248135 17.20662709 +H 1.92668583 3.46899083 18.81528322 +H 1.04809218 4.24984022 17.54495774 +H 2.01581365 1.46822885 17.68302681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2179, +label = "CCC[Pt] + NN[Pt] <=> CCC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.71119e-19,'m^2/(molecule*s)'), n=2.56702, Ea=(87.1496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01323, dn = +|- 0.00169382, dEa = +|- 0.0106676 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {17,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00101367 1.62235681 12.6327815 +Pt 2.82855076 1.647436 12.58510031 +Pt 5.66304198 1.65161231 12.58989476 +Pt 1.4069672 4.09008614 12.56981484 +Pt 4.26078136 4.10590831 12.62061387 +Pt 7.05116757 4.11877865 12.63676346 +Pt 2.83758248 6.55536589 12.6102924 +Pt 5.64715169 6.53258344 12.66463459 +Pt 8.48842849 6.54900712 12.578157 +Pt -0.01763212 0.07773593 15.01521852 +Pt 2.85193095 0.04391082 14.905417 +Pt 5.64284078 0.03463886 14.89877564 +Pt 1.44212843 2.50118757 14.93502372 +Pt 4.24705006 2.46870553 14.91892171 +Pt 7.086506 2.49144567 14.91539227 +Pt 2.82816492 4.90953253 14.88281911 +Pt 5.73807228 4.90636033 15.13128049 +Pt 8.54300581 4.9323669 14.90959884 +C 6.86835108 5.15464293 17.99919455 +C 6.52373214 5.2029763 19.49760224 +C 5.64956403 4.92529913 17.13815461 +H 7.38098993 6.07597711 17.7004741 +H 7.59067436 4.34227997 17.8150541 +H 5.82140324 6.01165975 19.71813175 +H 7.42465901 5.36815229 20.09254563 +H 6.06529127 4.26717389 19.82847248 +H 4.98863942 4.14468676 17.53600724 +H 4.86974637 6.09000471 17.1999592 +N -1.1664738 -0.1644959 17.90143233 +N 0.01203203 -0.17028878 17.11819604 +H -1.53070253 0.78611331 17.96892258 +H -1.86185414 -0.73017088 17.41224005 +H 0.63665354 0.53433467 17.518319 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2180, +label = "CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.6638e-08,'m^2/(molecule*s)'), n=0.743959, Ea=(202.152,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03561, dn = +|- 0.00450819, dEa = +|- 0.0283925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05530895 1.67327657 12.59089905 +Pt 2.7963348 1.62075534 12.62505917 +Pt 5.62234166 1.65971992 12.61168411 +Pt 1.38359169 4.11052298 12.5771477 +Pt 4.24072245 4.12824124 12.68178763 +Pt 7.02096985 4.10702654 12.61821041 +Pt 2.7686794 6.55411266 12.5716805 +Pt 5.61732819 6.55523633 12.62501204 +Pt 8.43031458 6.55575262 12.63224464 +Pt -0.18962069 0.07674499 14.84400629 +Pt 2.70187137 0.14251715 15.0779566 +Pt 5.53370149 0.04370764 14.93070171 +Pt 1.33717908 2.51356599 14.90010954 +Pt 4.11203031 2.49714985 14.93038193 +Pt 6.94399497 2.44636151 15.0451625 +Pt 2.70971534 4.95688217 14.93393655 +Pt 5.50114627 5.00070508 15.19823305 +Pt 8.43533622 4.90736275 14.94109871 +C 7.15810571 4.29704334 17.60348254 +C 7.11824122 4.04933051 16.20035862 +H 8.13164304 4.21370216 18.08563688 +H 6.33259407 3.88652799 18.1872672 +H 6.78719233 5.58987304 17.4041276 +N 6.14463333 6.46016461 16.6291084 +H 5.35193989 6.92988837 17.084957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2181, +label = "CC(O)=[Pt] + C$[Pt] <=> C#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.66091e-09,'m^2/(molecule*s)'), n=0.524002, Ea=(89.4353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01663, dn = +|- 0.00212463, dEa = +|- 0.0133808 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {5,S} {9,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0053775 1.64329204 12.62771857 +Pt 2.8446648 1.6293574 12.59957483 +Pt 5.6932451 1.64953523 12.63287979 +Pt 1.41579889 4.09573263 12.59517003 +Pt 4.25143312 4.0965038 12.58752466 +Pt 7.08699466 4.05532987 12.65596538 +Pt 2.8452856 6.55357535 12.60612447 +Pt 5.67523168 6.54356478 12.61505117 +Pt 8.47459701 6.55424466 12.61372003 +Pt -0.02463783 -0.0221914 15.00577724 +Pt 2.85514594 0.01253255 15.1327756 +Pt 5.64952624 0.00129485 14.90882891 +Pt 1.46279289 2.51458863 14.93621473 +Pt 4.28688797 2.48747515 14.89986955 +Pt 7.08441141 2.50107412 15.19655502 +Pt 2.84219944 4.92331681 14.91605317 +Pt 5.66969871 4.89715527 14.91908678 +Pt 8.50753844 4.95192394 14.92730977 +O 6.13564453 1.73507485 17.75141344 +C 8.42770539 2.36808231 17.88825792 +C 7.22620691 2.24635286 17.14841333 +H 9.08760037 3.19187197 17.63665386 +H 8.36607224 2.15004122 18.95725183 +H 9.26202877 1.40999513 17.23349195 +H 6.29095161 1.64592323 18.7102823 +C 1.3512788 0.8955599 16.09918917 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2182, +label = "ON[Pt] + O[Pt] <=> O=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.59697e-19,'m^2/(molecule*s)'), n=2.09035, Ea=(-5.96944,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07259, dn = +|- 0.00902879, dEa = +|- 0.0568631 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02072281 1.65242893 12.61263461 +Pt 2.81548658 1.64794196 12.58343784 +Pt 5.65713222 1.65611543 12.62252614 +Pt 1.41054394 4.06339275 12.65796895 +Pt 4.22743693 4.10086279 12.59508625 +Pt 7.06064516 4.08023104 12.62518988 +Pt 2.8522191 6.56285095 12.66066105 +Pt 5.64640469 6.54900595 12.58163099 +Pt 8.5030839 6.53703213 12.55632099 +Pt -0.09216778 0.02124626 14.97749524 +Pt 2.85363216 -0.01115155 14.84795309 +Pt 5.58770812 0.02078374 14.93140843 +Pt 1.36505387 2.53848001 14.97890337 +Pt 4.1667201 2.48915353 14.91498157 +Pt 6.93007614 2.52994941 15.02053716 +Pt 2.78160597 4.94221803 14.95118387 +Pt 5.59490036 4.95765203 14.90929513 +Pt 8.44890059 4.96500746 14.92851197 +O 7.21190132 3.5199175 17.8609391 +N 7.25061294 2.33309873 17.07795569 +H 6.50654297 1.77441274 17.49845132 +H 7.88965882 4.09395225 17.45052096 +O 0.84077319 1.1677565 16.4742731 +H -0.12193994 1.73071902 16.96082881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2183, +label = "CC(=O)[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00333e-13,'m^2/(molecule*s)'), n=1.77786, Ea=(172.488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02756, dn = +|- 0.00350223, dEa = +|- 0.022057 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *4 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00667453 1.67052563 12.64665658 +Pt 2.85210334 1.65400845 12.63675051 +Pt 5.6705201 1.63419126 12.61682902 +Pt 1.43072866 4.0983971 12.60344486 +Pt 4.26703952 4.0891955 12.59059103 +Pt 7.09635911 4.0847756 12.61593169 +Pt 2.8537215 6.56170824 12.6063468 +Pt 5.69947533 6.58487711 12.61001063 +Pt 8.49991288 6.54584986 12.59575512 +Pt 0.05718186 0.01582168 14.93303963 +Pt 2.8748979 0.04750756 15.07374383 +Pt 5.73229633 -0.0838483 14.950947 +Pt 1.47036898 2.47933271 14.94286556 +Pt 4.30587867 2.57076893 15.02441691 +Pt 7.10771179 2.4494039 14.99683851 +Pt 2.88971894 4.91760217 14.91997527 +Pt 5.69761093 4.9805558 14.88766464 +Pt 8.52678635 4.88371133 14.95094575 +O 6.29414063 2.45122586 17.0427864 +C 4.21948098 3.02607974 18.12534395 +C 5.00863647 2.35353012 17.01819487 +H 3.16109805 2.77933412 18.05099203 +H 4.60961571 2.68885247 19.09043379 +H 4.35565179 4.10924316 18.05557861 +O 3.29062661 -1.13302375 18.33393619 +C 4.30971737 -0.94218893 17.69403776 +C 4.34932842 -0.21189456 16.3835657 +H 5.30972664 -1.24814719 18.06133796 +H 4.64103817 1.13237959 16.94559327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2184, +label = "CC=[Pt] + NC=[Pt] <=> CC[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82749e-19,'m^2/(molecule*s)'), n=2.67001, Ea=(129.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01354, dn = +|- 0.00173216, dEa = +|- 0.0109091 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04155291 1.62047072 12.6836925 +Pt 2.80981599 1.63282997 12.57639193 +Pt 5.66615423 1.64092349 12.62748115 +Pt 1.40412053 4.08560213 12.58324185 +Pt 4.23096221 4.08968726 12.58090046 +Pt 7.07298834 4.05648883 12.62152146 +Pt 2.84119358 6.55280972 12.64618207 +Pt 5.63483191 6.55640048 12.60769861 +Pt 8.48636607 6.5397497 12.57771371 +Pt -0.0176863 -0.03433039 15.14614682 +Pt 2.82907174 -0.00154284 14.90536456 +Pt 5.61974338 -0.01690075 14.92067682 +Pt 1.38724019 2.45627354 14.90194036 +Pt 4.18939947 2.44900805 14.88351206 +Pt 7.01718488 2.48246588 15.15069987 +Pt 2.78708021 4.88260309 14.92184505 +Pt 5.64148656 4.90165518 14.86768775 +Pt 8.48123305 4.91968312 14.91209046 +C 5.62174205 2.33214349 17.90868334 +C 6.87109013 2.69567716 17.14355068 +H 4.76337628 2.94937299 17.60156607 +H 5.33106195 1.28818061 17.7648917 +H 5.77723841 2.50978199 18.98247319 +H 7.31859167 3.63677194 17.48326138 +N -0.06787969 0.70970349 17.94830399 +C 0.22968146 -0.19589127 17.09055407 +H 0.07364849 0.5576656 18.94257318 +H -0.70682542 1.69978963 17.53485181 +H 0.67781892 -1.12468215 17.45635249 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2185, +label = "O=CC[Pt] + vacantX <=> O=C[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.6793e-11,'m^2/(molecule*s)'), n=0.431424, Ea=(99.0931,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05763, dn = +|- 0.00721895, dEa = +|- 0.0454648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,D} +6 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 *4 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01368189 1.61119306 12.68195481 +Pt 2.82567465 1.66543194 12.5823144 +Pt 5.65959352 1.65841178 12.5940234 +Pt 1.38720493 4.0955929 12.56282621 +Pt 4.25105754 4.11333975 12.60214233 +Pt 7.04392349 4.11980846 12.6348698 +Pt 2.8388388 6.56803399 12.61137397 +Pt 5.65387786 6.5626863 12.62278546 +Pt 8.49521027 6.5547354 12.5751317 +Pt 0.01310545 0.09463601 15.13257754 +Pt 2.87968242 0.08817067 14.87960801 +Pt 5.65074238 0.06154426 14.90586055 +Pt 1.4281975 2.5352014 14.92885311 +Pt 4.24385002 2.51218677 14.92077804 +Pt 7.05819751 2.53745066 14.93358942 +Pt 2.76979865 4.92548908 14.85388698 +Pt 5.67075286 4.9814964 15.03414924 +Pt 8.49760887 4.96480682 14.92507655 +O 3.15221804 7.60519197 17.88868176 +C 4.91076442 6.04750975 16.71924591 +C 4.20937945 7.64222565 17.29601063 +H 5.83403164 6.20455969 17.28222582 +H 4.19327745 5.38947267 17.20345387 +H 5.04918722 8.29162313 17.58752886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2186, +label = "OC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29295e-11,'m^2/(molecule*s)'), n=0.555653, Ea=(57.3526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01535, dn = +|- 0.00196213, dEa = +|- 0.0123575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02242939 1.61786023 12.65733641 +Pt 2.83104397 1.61773657 12.58728516 +Pt 5.68456903 1.61808762 12.65761835 +Pt 1.42828376 4.06843065 12.60495108 +Pt 4.23357082 4.06846767 12.60476623 +Pt 7.07784536 4.04489993 12.59664715 +Pt 2.83104683 6.5163479 12.6151834 +Pt 5.65014525 6.54083261 12.60804932 +Pt 8.50575409 6.54087232 12.60780235 +Pt 0.03406391 -0.06549269 15.02683432 +Pt 2.83072345 -0.05125788 14.92660795 +Pt 5.62738179 -0.06466265 15.02648455 +Pt 1.42233363 2.38337026 14.9135919 +Pt 4.23970525 2.38356799 14.91390292 +Pt 7.07842999 2.47113509 15.14765435 +Pt 2.83090217 4.74089888 15.03293007 +Pt 5.67788125 4.87688716 14.88458166 +Pt 8.47724406 4.8776982 14.88412654 +O 7.08144806 1.57975696 17.89394246 +C 7.08277078 2.55419465 17.08367629 +H 7.08332015 3.52910733 17.58356882 +H 7.07917083 0.60839614 17.32547282 +O 11.32166667 4.92123951 18.00943914 +C 11.32327947 5.49402896 16.96401275 +C 11.32373235 6.81201269 16.3750951 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2187, +label = "CC[Pt] + NC=[Pt] <=> CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.742e-19,'m^2/(molecule*s)'), n=2.5417, Ea=(123.98,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01391, dn = +|- 0.00177961, dEa = +|- 0.0112079 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00749579 1.64700983 12.5686596 +Pt 2.82370123 1.63978987 12.58113211 +Pt 5.65351315 1.64353524 12.58217247 +Pt 1.43272063 4.1046484 12.62489408 +Pt 4.2444529 4.11703445 12.66858198 +Pt 7.04449651 4.11112652 12.63931683 +Pt 2.82330832 6.53199388 12.62894264 +Pt 5.65572261 6.52807268 12.63504087 +Pt 8.48721976 6.5451101 12.5967257 +Pt -0.01448505 0.04432775 14.90112026 +Pt 2.82427468 0.0331656 14.92039406 +Pt 5.63960364 0.03565924 14.91974624 +Pt 1.39618349 2.45537824 14.9127544 +Pt 4.22206847 2.4530604 14.89838122 +Pt 7.07948477 2.44683812 14.90248755 +Pt 2.79218771 4.93905873 15.11624174 +Pt 5.66304281 4.90217073 15.14846975 +Pt 8.49482292 4.9179197 14.91248702 +C 5.91972184 3.88346856 18.0479558 +C 5.59782754 4.99679602 17.09858884 +H 5.55277116 2.9143643 17.70532489 +H 5.53382501 4.09609275 19.05140652 +H 7.01412295 3.80583645 18.11564854 +H 5.68939026 6.00346209 17.51590773 +H 4.07679855 4.9779246 17.23285224 +N 2.31991768 4.01435698 17.951845 +C 2.88911281 5.02168509 17.18426165 +H 1.50874306 4.26338644 18.5008108 +H 2.25878419 3.09432761 17.53165218 +H 2.62980671 6.01124712 17.56541486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2188, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67894e-17,'m^2/(molecule*s)'), n=1.60773, Ea=(52.1208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01291, dn = +|- 0.00165235, dEa = +|- 0.0104064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00925885 1.63450689 12.6520252 +Pt 2.83901657 1.6333555 12.58106889 +Pt 5.68866383 1.64408283 12.62819197 +Pt 1.42254105 4.08959732 12.5790781 +Pt 4.25610853 4.08696116 12.58808907 +Pt 7.08938692 4.05485652 12.63366776 +Pt 2.85322543 6.54761725 12.62269309 +Pt 5.65176357 6.55006485 12.62341191 +Pt 8.4984129 6.53834172 12.57042693 +Pt 0.05382751 -0.03916576 15.01191618 +Pt 2.88432321 0.00555987 14.91625055 +Pt 5.66165375 -0.00274191 14.90573627 +Pt 1.44780622 2.46871736 14.90084522 +Pt 4.24630764 2.4544099 14.90614159 +Pt 7.07179224 2.49709912 15.149077 +Pt 2.83746003 4.88274708 14.90969592 +Pt 5.69287214 4.89745629 14.90771074 +Pt 8.52894932 4.93053834 14.9127273 +O 7.93395806 3.4405975 17.8026235 +C 5.92772796 2.24138217 18.03931557 +C 7.17447595 2.45633956 17.21263804 +H 5.25754483 3.10086806 17.91930284 +H 6.19410357 2.16315969 19.10040786 +H 5.39703218 1.34374643 17.72276849 +H 7.82409236 1.32982493 17.18832449 +H 8.66343765 3.67521702 17.19096085 +N -0.31122418 -0.91910584 17.90667728 +N 0.04413391 0.17524855 17.11105486 +H -0.19609704 -0.73230667 18.90006173 +H -1.25042963 -1.22718188 17.67212007 +H 0.98022532 0.47054798 17.4064568 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2189, +label = "CC(C)[Pt] + C=C=C[Pt] <=> CC(C)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18318e-20,'m^2/(molecule*s)'), n=2.55743, Ea=(68.9063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03428, dn = +|- 0.00434227, dEa = +|- 0.0273475 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01088082 1.63596377 12.68209823 +Pt 2.83120866 1.64521916 12.57900326 +Pt 5.68726906 1.67545589 12.612234 +Pt 1.41419011 4.09512922 12.63016325 +Pt 4.24964494 4.11432483 12.60837753 +Pt 7.1338783 4.06285174 12.74353803 +Pt 2.83491844 6.55535507 12.56926546 +Pt 5.63936681 6.56088158 12.6307783 +Pt 8.46565052 6.52283279 12.59565081 +Pt 0.02760143 0.01042642 15.07338168 +Pt 2.83019127 0.03835152 14.9153855 +Pt 5.63841307 0.0455332 14.84244154 +Pt 1.44394059 2.46238015 14.92053195 +Pt 4.25178002 2.48373779 14.88100435 +Pt 7.09795584 2.50423492 15.31468971 +Pt 2.86956888 4.93327734 14.96045763 +Pt 5.70662757 4.92633612 14.93616592 +Pt 8.50581882 4.93426591 15.18503315 +C 8.23892781 2.43795329 18.16204078 +C 5.73124202 2.17799255 18.02943166 +C 7.05040041 2.09193028 17.29265961 +H 8.21818599 1.84714039 19.08639839 +H 8.16041895 3.49046152 18.45188491 +H 9.19346571 2.28540274 17.65715274 +H 5.81781421 1.73902271 19.03151196 +H 5.47292813 3.238467 18.1477179 +H 4.90855348 1.70530211 17.49117807 +H 7.24976733 0.73202228 17.19922124 +C 5.17658771 -1.79683804 17.01256736 +C 6.32624222 -1.1009852 16.40305155 +C 7.54743719 -0.44811361 16.83735511 +H 5.45111716 -2.66885961 17.60424503 +H 4.4682729 -1.14819136 17.53489084 +H 8.13692884 -0.84762027 17.66984112 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2190, +label = "O=CO[Pt] + C#[Pt] <=> C$[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67141e-12,'m^2/(molecule*s)'), n=1.54236, Ea=(154.792,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0187, dn = +|- 0.00238641, dEa = +|- 0.0150296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02626992 1.65982205 12.622572 +Pt 2.82141805 1.61017186 12.62721883 +Pt 5.66955823 1.65861026 12.61895086 +Pt 1.40886921 4.09101466 12.59692317 +Pt 4.23671303 4.09160316 12.59420276 +Pt 7.06994439 4.10307017 12.59632204 +Pt 2.82187141 6.54500939 12.5970376 +Pt 5.65808017 6.56296336 12.60995673 +Pt 8.48320431 6.56163273 12.61396894 +Pt -0.04857391 0.04443089 14.92165624 +Pt 2.81350729 -0.00576187 15.16580006 +Pt 5.67564008 0.04604407 14.92536262 +Pt 1.42354786 2.45161003 14.92889654 +Pt 4.19832489 2.45160528 14.92099153 +Pt 7.06036036 2.46617999 14.9977459 +Pt 2.81288741 4.92123639 14.9345353 +Pt 5.56304883 4.93198816 14.94070501 +Pt 8.5577999 4.92422158 14.94737781 +O 7.02394522 3.30080828 17.22667613 +O 5.7002196 1.68069484 18.08717027 +C 6.20490528 2.78452223 18.15043863 +H 6.03738212 3.47434397 18.99563567 +C 7.06241256 5.56961627 16.07760497 +H 7.04760907 4.56183422 17.01151866 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2191, +label = "CCO[Pt] + CC=[Pt] <=> CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.0898e-17,'m^2/(molecule*s)'), n=1.56257, Ea=(41.4753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01467, dn = +|- 0.00187667, dEa = +|- 0.0118192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00123954 1.63853114 12.64271018 +Pt 2.84396928 1.65009361 12.58477348 +Pt 5.68705688 1.63783561 12.63751149 +Pt 1.41668016 4.10133771 12.57317841 +Pt 4.27077525 4.09846161 12.57397713 +Pt 7.0887141 4.09941719 12.59780707 +Pt 2.84340002 6.56714065 12.62045283 +Pt 5.65619866 6.58734631 12.63465096 +Pt 8.5236148 6.59056216 12.6280451 +Pt 0.0076091 0.00335294 15.13988977 +Pt 2.85658646 0.04711339 14.96342326 +Pt 5.70912181 0.00477454 15.13394049 +Pt 1.45545043 2.47047385 14.89520951 +Pt 4.26793232 2.47161028 14.90297345 +Pt 7.11523599 2.66222769 14.92845414 +Pt 2.85846511 4.85712936 14.85948245 +Pt 5.66648585 4.99826813 14.91527266 +Pt 8.53858383 5.00500074 14.90385441 +O 7.00517364 2.44786044 17.07018449 +C 7.99418078 3.06708215 17.92192058 +C 7.48028587 3.13634413 19.35151056 +H 8.93975347 2.51071164 17.84918589 +H 8.17309754 4.07370279 17.52617974 +H 6.54807398 3.70384548 19.39125419 +H 7.29837935 2.13771922 19.7564474 +H 8.21888052 3.63442317 19.98623587 +C 7.09912312 -1.01434318 17.76335068 +C 7.10552962 -0.07007678 16.59813882 +H 6.20105524 -0.84152133 18.37006373 +H 7.11856698 -2.0731926 17.47170936 +H 7.979511 -0.82264956 18.39008184 +H 7.07864144 1.22254314 16.99554659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2192, +label = "C=CC#[Pt] + O=[Pt] <=> O[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33542e-09,'m^2/(molecule*s)'), n=1.76877, Ea=(147.353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03882, dn = +|- 0.00490677, dEa = +|- 0.0309027 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00831824 1.62611326 12.59122925 +Pt 2.84400048 1.64880016 12.61901111 +Pt 5.65417687 1.64487794 12.60205734 +Pt 1.40561279 4.09314512 12.57886295 +Pt 4.25409612 4.09607385 12.62592275 +Pt 7.06072762 4.14917201 12.57569365 +Pt 2.82602034 6.54896675 12.60249506 +Pt 5.61309977 6.54969281 12.70958758 +Pt 8.50525408 6.58460024 12.65559919 +Pt -0.01154216 -0.01338424 15.06597979 +Pt 2.78833366 -0.00444107 14.96451858 +Pt 5.58842801 -0.06537504 14.96768758 +Pt 1.42139457 2.44916602 14.91449331 +Pt 4.20551128 2.43208879 15.0399109 +Pt 7.13988525 2.56983724 14.8183984 +Pt 2.79288883 4.8687657 14.89249197 +Pt 5.63226237 4.92925028 15.15286583 +Pt 8.50421436 4.9244252 14.92228168 +C 6.0980402 2.60561676 17.404407 +C 6.13515749 3.02081481 18.68210697 +C 5.71110147 3.15454818 16.19097393 +H 6.61003062 1.3264151 17.02637799 +H 5.74254719 3.99091355 18.97675909 +H 6.54591103 2.39257218 19.46335022 +O 6.92274052 0.26710466 16.52477425 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2193, +label = "CC(C)=[Pt] + OC=[Pt] <=> OC[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.017e-13,'m^2/(molecule*s)'), n=1.46744, Ea=(129.329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01414, dn = +|- 0.00180847, dEa = +|- 0.0113897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01792163 1.63924206 12.64214977 +Pt 2.83729157 1.63182064 12.57257141 +Pt 5.69445045 1.61267162 12.68852825 +Pt 1.42172377 4.08566113 12.58177779 +Pt 4.25444333 4.08282279 12.58164153 +Pt 7.07033363 4.04737645 12.63085444 +Pt 2.8165597 6.54749188 12.64231555 +Pt 5.66134567 6.53554826 12.57790761 +Pt 8.51331851 6.55845001 12.61241155 +Pt 0.02481654 -0.00461833 14.92667528 +Pt 2.80810182 0.00793399 14.91996478 +Pt 5.66264741 -0.03808153 15.1427041 +Pt 1.45193453 2.44841662 14.89488515 +Pt 4.24661813 2.44661918 14.88514705 +Pt 7.11886271 2.50575638 15.19216536 +Pt 2.8594958 4.88047999 14.91263442 +Pt 5.65785249 4.9325649 14.92211644 +Pt 8.49545896 4.91023149 14.85889732 +C 8.36743644 2.77212042 17.95503808 +C 5.91860403 2.26816366 17.85264762 +C 7.11883899 2.55723458 17.15462284 +H 8.42925188 3.83009536 18.24419845 +H 9.28099017 2.53497603 17.40541405 +H 8.33356442 2.17995687 18.87772753 +H 5.94779135 2.30705785 18.94357249 +H 4.97358456 2.5916535 17.41301848 +H 5.71700907 0.99757189 17.50862408 +O 4.50816925 -0.86368361 17.74299487 +C 5.59579356 -0.30921596 17.14276198 +H 6.49520721 -0.708267 17.62639085 +H 3.70935243 -0.62857027 17.21936229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2194, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28761e-13,'m^2/(molecule*s)'), n=1.65013, Ea=(74.1028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02046, dn = +|- 0.00260975, dEa = +|- 0.0164361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01993081 1.60889067 12.63360597 +Pt 2.84604858 1.63634504 12.58439417 +Pt 5.68250165 1.63512534 12.59075798 +Pt 1.42398591 4.08026473 12.57476572 +Pt 4.27916709 4.09451544 12.61893273 +Pt 7.0735322 4.10191733 12.63501725 +Pt 2.85834484 6.54210098 12.61508635 +Pt 5.66598562 6.52876496 12.6480921 +Pt 8.51028157 6.53467316 12.58236815 +Pt 0.03476231 0.03852345 15.0157474 +Pt 2.89183462 0.00235835 14.89824667 +Pt 5.6821054 -0.00089115 14.91345435 +Pt 1.47780472 2.47784547 14.92728229 +Pt 4.28247202 2.43779237 14.91186237 +Pt 7.11911241 2.45648765 14.91647308 +Pt 2.85415889 4.88720857 14.89518161 +Pt 5.74349236 4.86044059 15.10815781 +Pt 8.56058893 4.90575539 14.92819237 +N 5.19409071 3.83368121 17.89678868 +C 5.74645723 4.8896649 17.23898459 +H 6.74255166 5.10539954 17.63278581 +H 5.01234866 5.98642982 17.20646878 +H 5.76058567 3.2027761 18.44865132 +H 4.3114011 3.45619833 17.57465346 +N 0.1013059 -0.18448556 17.07870459 +H -0.8364564 -0.22488056 17.4779163 +H 0.59774373 0.59260356 17.51437421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2195, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75309e-10,'m^2/(molecule*s)'), n=1.72482, Ea=(135.573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03778, dn = +|- 0.00477829, dEa = +|- 0.0300935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03473687 1.64650713 12.64277967 +Pt 2.76097524 1.60100901 12.54043036 +Pt 5.70406441 1.6146654 12.57464697 +Pt 1.44616731 4.11933411 12.61529501 +Pt 4.25750918 4.22332483 12.52830398 +Pt 7.07361035 4.10143695 12.6475119 +Pt 2.81154306 6.55209733 12.78101175 +Pt 5.71010518 6.53792521 12.79714732 +Pt 8.49889359 6.56562908 12.62471914 +Pt 0.05020085 0.04263951 15.01601986 +Pt 2.90020193 0.06499218 15.15389274 +Pt 5.74095606 -0.01759488 15.09779922 +Pt 1.39654461 2.46156032 14.90080645 +Pt 4.20524104 2.55614388 14.56806958 +Pt 7.10093507 2.44597507 15.1212356 +Pt 2.83832306 4.92257601 15.31100302 +Pt 5.79931744 4.9273615 15.30803823 +Pt 8.57362442 4.90908971 14.88707309 +C 4.94140985 3.1147095 17.2163595 +C 6.32780096 3.39179753 16.75224352 +C 4.21565613 3.78956038 16.13321075 +H 4.69171158 3.3308915 18.25940913 +H 4.62926393 1.752273 17.02470527 +H 7.0785096 3.65938007 17.49755531 +O 4.430284 -0.3879642 17.71713488 +N 4.40731907 0.5009103 16.59364211 +H 3.69433916 -0.08131799 18.27932563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2196, +label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10263e-19,'m^2/(molecule*s)'), n=2.36902, Ea=(-59.8716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03285, dn = +|- 0.00416381, dEa = +|- 0.0262236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {8,S} +5 *2 N u0 p1 c0 {4,S} {6,S} {7,S} {9,vdW} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 {5,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0051576 1.62998734 12.65184613 +Pt 2.85037956 1.63234621 12.58066607 +Pt 5.68913745 1.6406252 12.62076429 +Pt 1.43127782 4.08735661 12.58189338 +Pt 4.26424891 4.08510106 12.59577013 +Pt 7.09645896 4.06180271 12.62667384 +Pt 2.85451548 6.54000396 12.61182742 +Pt 5.66030341 6.5479963 12.6203074 +Pt 8.50139013 6.53381059 12.56904389 +Pt 0.06560727 -0.03290104 14.98791936 +Pt 2.89178527 0.00150887 14.91555818 +Pt 5.66779837 -0.01555283 14.89194675 +Pt 1.4835737 2.46993957 14.90199501 +Pt 4.26539675 2.45169117 14.9247671 +Pt 7.09836465 2.47781796 15.04965145 +Pt 2.86151315 4.88642195 14.92134482 +Pt 5.70468571 4.8964456 14.91552652 +Pt 8.54378106 4.91891067 14.91459085 +O 7.77883623 3.29954615 17.85206116 +N 7.15665534 2.23917639 17.11701952 +H 6.19724695 2.2792595 17.4637226 +H 7.76234422 1.09665947 17.25536506 +H 8.70506625 3.27691488 17.5467503 +O 8.4335301 0.11461637 17.14411803 +H 7.95879412 -0.66883386 17.46154408 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2197, +label = "[Pt]=CCC=[Pt] + N[Pt] <=> N=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.84462e-08,'m^2/(molecule*s)'), n=0.636967, Ea=(246.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00906, dn = +|- 0.00116154, dEa = +|- 0.00731535 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {12,D} +7 *1 C u0 p0 c0 {5,S} {11,S} {13,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 X u0 p0 c0 {6,D} +13 *2 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00999839 1.60761744 12.53831754 +Pt 2.8697151 1.65688184 12.6155217 +Pt 5.62257464 1.64168255 12.57635953 +Pt 1.36970036 4.09124004 12.64096124 +Pt 4.21387358 4.10108379 12.6978429 +Pt 7.06282927 4.11633318 12.67142657 +Pt 2.81889786 6.52017504 12.60516647 +Pt 5.66179416 6.51402839 12.62641441 +Pt 8.48302157 6.5092505 12.61152536 +Pt -0.02945171 -0.03145515 14.91941614 +Pt 2.83967805 0.02464412 14.88452267 +Pt 5.62302212 -0.00200484 14.88510665 +Pt 1.4214782 2.33838123 14.86005178 +Pt 4.2978486 2.43957639 15.24630604 +Pt 7.08113876 2.29787833 14.79443868 +Pt 2.69624539 4.89529877 15.0195254 +Pt 5.51973313 4.92009108 15.09439698 +Pt 8.34887287 4.74812432 15.12719609 +C 6.41508663 3.63029333 17.46836977 +C 5.08921576 3.6956641 16.69843437 +C 7.25509524 4.81322328 16.94918506 +H 6.24113613 3.74756335 18.54675561 +H 6.93868679 2.67940501 17.32230802 +H 4.26573599 4.06210779 17.31514302 +H 6.94943241 5.80736587 17.28302421 +N 9.6914284 4.74179943 16.75108512 +H 9.80889409 3.73848167 16.97592379 +H 8.5824742 4.89709937 17.39160212 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2198, +label = "C=CC=[Pt] + O=C(O)O[Pt] <=> C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.481e-16,'m^2/(molecule*s)'), n=1.77016, Ea=(115.284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0397, dn = +|- 0.00501583, dEa = +|- 0.0315895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01679762 1.62859977 12.63115438 +Pt 2.8114209 1.60879073 12.56596985 +Pt 5.68176375 1.63559264 12.59075536 +Pt 1.42039952 4.0825018 12.57982469 +Pt 4.26251954 4.10595715 12.5887863 +Pt 7.07445993 4.08339272 12.62481918 +Pt 2.83872365 6.53702656 12.59527597 +Pt 5.6778894 6.5082666 12.68530776 +Pt 8.49032524 6.54094974 12.59808149 +Pt 0.00548769 -0.01747948 14.96044666 +Pt 2.82162429 -0.02940651 14.99335063 +Pt 5.68928575 -0.00927823 14.8968609 +Pt 1.40818501 2.44096828 14.91197274 +Pt 4.1811426 2.43670518 14.7899059 +Pt 7.12283032 2.45905867 15.05299067 +Pt 2.83841305 4.89859098 14.92252728 +Pt 5.65148214 4.84184951 15.15174424 +Pt 8.55635505 4.92062896 14.90684328 +C 7.15888429 4.17173227 17.64514613 +C 8.1365916 3.50241661 18.30214032 +C 6.36220702 3.58824095 16.58150558 +H 6.91253127 5.18811355 17.94887168 +H 8.69235148 3.98037327 19.09979032 +H 8.39093418 2.48105882 18.03922758 +H 5.584269 2.5359633 17.10742891 +O 3.5516583 2.27021056 18.81131562 +O 5.11006089 1.43731133 17.44281557 +O 3.08099639 0.44348231 17.55034173 +C 3.8961987 1.32197852 17.89154052 +H 2.62202797 2.10987225 19.04113407 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2199, +label = "C=CC=[Pt] + O=C[Pt] <=> C=CC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7069e-14,'m^2/(molecule*s)'), n=0.527771, Ea=(167.233,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01415, dn = +|- 0.00181065, dEa = +|- 0.0114034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06622122 1.6250898 12.6859537 +Pt 2.72734484 1.64197577 12.65290809 +Pt 5.60763667 1.64958081 12.64485484 +Pt 1.35027692 4.05843179 12.63450156 +Pt 4.18088174 4.06954033 12.60122056 +Pt 7.0184175 4.06737666 12.6133717 +Pt 2.78534929 6.52831395 12.62413118 +Pt 5.59742499 6.53736271 12.61195486 +Pt 8.43473114 6.54342186 12.57509913 +Pt -0.09292576 -0.06458489 15.06331489 +Pt 2.68877937 0.00544311 14.94447913 +Pt 5.53662418 -0.00807818 14.91497868 +Pt 1.29713184 2.5131996 15.24173384 +Pt 4.07852658 2.4306763 14.96563795 +Pt 6.92832647 2.41624048 15.0523652 +Pt 2.71659797 4.89837075 14.95257515 +Pt 5.52249658 4.88111452 14.90733806 +Pt 8.36922661 4.96548202 14.90817445 +C 7.82287411 3.49804345 17.69517997 +C 8.00103985 3.17850578 18.99404926 +C 8.23223565 2.75856562 16.4950305 +H 7.19472378 4.36439339 17.46409324 +H 7.50482184 3.75885631 19.75855575 +H 8.55023236 2.3046227 19.3189284 +H 8.3940934 1.39610972 17.11024817 +O 9.41397154 -0.19930754 17.95931712 +C 8.40970519 0.22746918 17.40606817 +H 7.37573145 -0.10172902 17.61740753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2200, +label = "O=C[Pt] + N#[Pt] <=> O=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99433e-13,'m^2/(molecule*s)'), n=1.61032, Ea=(77.7481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02915, dn = +|- 0.00370197, dEa = +|- 0.0233149 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 N u0 p1 c0 {6,T} +6 *2 X u0 p0 c0 {5,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02045991 1.61675031 12.60513579 +Pt 2.80484126 1.63866073 12.62776843 +Pt 5.66630738 1.62771841 12.60373903 +Pt 1.43323687 4.06339614 12.60369943 +Pt 4.28000822 4.08385535 12.63587492 +Pt 7.07941877 4.0758398 12.60676569 +Pt 2.839254 6.5247079 12.59087199 +Pt 5.67197873 6.49569628 12.63578578 +Pt 8.49341259 6.524729 12.60354616 +Pt 0.01956505 -0.06411337 14.9208131 +Pt 2.82805349 0.0114105 14.93761989 +Pt 5.66902588 -0.0217674 14.90432929 +Pt 1.43670995 2.42084992 15.13062798 +Pt 4.2183778 2.41685523 14.93630484 +Pt 7.0247754 2.34233758 14.91432293 +Pt 2.87812177 4.89004377 14.91884477 +Pt 5.68117991 4.87038435 15.15875251 +Pt 8.54230812 4.97911512 14.91094292 +O 5.71557653 4.77922994 18.1204943 +C 6.24712495 4.51081946 17.10760742 +H 7.461105 3.84231586 16.92483048 +N 8.32794523 3.3506991 16.06381246 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2201, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.40946e-18,'m^2/(molecule*s)'), n=2.41971, Ea=(163.512,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0099, dn = +|- 0.00126943, dEa = +|- 0.00799481 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02316495 1.64168486 12.58305634 +Pt 2.80318507 1.63081435 12.60090308 +Pt 5.63722029 1.64198722 12.59538503 +Pt 1.39091969 4.09330008 12.57603336 +Pt 4.2461866 4.10799163 12.64387973 +Pt 7.03837116 4.10356764 12.63100293 +Pt 2.80386316 6.54637721 12.58799597 +Pt 5.64196505 6.52398623 12.65944124 +Pt 8.45695843 6.55253052 12.61043185 +Pt -0.06454812 0.03467891 14.90711112 +Pt 2.78534824 0.03800003 15.02674053 +Pt 5.60627711 0.01635836 14.92076183 +Pt 1.36102415 2.47262825 14.92044197 +Pt 4.18186069 2.44968537 14.91125496 +Pt 7.03784481 2.45571699 14.91391377 +Pt 2.75301259 4.91956558 14.90289028 +Pt 5.60081699 4.93404912 15.16079387 +Pt 8.46002523 4.91705995 14.90844558 +C 4.56000799 4.87484719 18.04529423 +C 5.70584167 4.85725935 17.0905541 +H 4.18368357 3.84203261 18.10912494 +H 3.73023636 5.50303808 17.72084189 +H 4.88554336 5.16018789 19.05117666 +H 6.63841803 4.45356486 17.49453393 +H 6.37545779 6.35534823 17.37651701 +O 3.63270842 0.24347614 18.07486176 +C 2.55336237 0.07669652 17.53265552 +H 1.74820911 0.83378201 17.49443048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2202, +label = "CCO[Pt] + O=CC[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09855e-15,'m^2/(molecule*s)'), n=0.740011, Ea=(42.7393,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04661, dn = +|- 0.00586975, dEa = +|- 0.0369675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {15,S} {16,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {7,S} +16 *6 X u0 p0 c0 {7,vdW} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01409948 1.63870181 12.67613318 +Pt 2.82903767 1.64913141 12.58182774 +Pt 5.67085493 1.65231405 12.60832143 +Pt 1.42140367 4.09858957 12.58540471 +Pt 4.25134901 4.1030234 12.58491042 +Pt 7.08722803 4.08351892 12.6072068 +Pt 2.8518223 6.56283152 12.62499325 +Pt 5.65516917 6.57171445 12.61022806 +Pt 8.50464349 6.56001547 12.58308473 +Pt 0.01251374 -0.00143877 15.10642527 +Pt 2.85904137 0.0342888 14.91568134 +Pt 5.66605463 0.01558178 14.91815224 +Pt 1.44851153 2.48979567 14.91738126 +Pt 4.2379563 2.48279158 14.89710346 +Pt 7.10031263 2.52460202 14.98809728 +Pt 2.83305232 4.91472202 14.91162977 +Pt 5.67349437 4.95202621 14.88400673 +Pt 8.52239333 4.95898107 14.91104041 +O 6.76719862 2.4428909 17.11712299 +C 7.37424952 3.37337048 18.05371814 +C 6.48525093 3.5459997 19.27516099 +H 8.37875799 3.02230916 18.32161658 +H 7.4940648 4.3195956 17.51715845 +H 5.49374208 3.89867103 18.98142763 +H 6.36934857 2.60635411 19.82006277 +H 6.93113279 4.27972256 19.95237707 +O -1.9524642 -0.8180205 18.30022565 +C 0.11736937 -0.15712286 17.19543919 +C -1.27506719 -0.01580344 17.70890978 +H 0.72893605 0.69057623 17.50763598 +H 0.55089714 -1.11686924 17.48937476 +H -1.65239412 1.28108925 17.47976935 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2203, +label = "OCO[Pt] + [Pt]N=N <=> OCON=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30738e-09,'m^2/(molecule*s)'), n=0.023419, Ea=(69.6832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0093, dn = +|- 0.00119305, dEa = +|- 0.0075138 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,D} {11,S} +9 N u0 p1 c0 {8,D} {10,S} +10 H u0 p0 c0 {9,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 *2 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02886673 1.6479483 12.58480816 +Pt 2.85453183 1.65397859 12.59851233 +Pt 5.68182057 1.64383212 12.61019025 +Pt 1.44012377 4.10743305 12.60065349 +Pt 4.26310723 4.08961844 12.61278917 +Pt 7.10012255 4.11479237 12.57889625 +Pt 2.82682326 6.57150517 12.65248468 +Pt 5.67088831 6.54770425 12.57729295 +Pt 8.52733154 6.56336701 12.61990066 +Pt 0.07975464 0.04288062 14.93437081 +Pt 2.84864693 0.02425087 14.88605125 +Pt 5.74471725 0.03524236 15.03992375 +Pt 1.46215171 2.49716504 14.92802624 +Pt 4.28701981 2.53415844 14.93938109 +Pt 7.16475742 2.52444182 14.87591881 +Pt 2.88679102 4.93475506 14.95294169 +Pt 5.72058462 4.95630915 14.92678271 +Pt 8.54313144 4.93078676 14.92869675 +O 5.58638047 3.66920514 18.15608358 +O 4.5174417 1.73681123 17.26331228 +C 4.75132915 2.55696772 18.39756754 +H 5.13767352 1.92573473 19.20633 +H 3.76997452 2.95674258 18.66801487 +H 6.50575342 3.3735586 18.08208986 +N 6.41718754 0.35446942 17.97455062 +N 5.65404705 0.45511841 17.03672132 +H 7.16632118 -0.32492551 17.76313653 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2204, +label = "O=C=C[Pt] + C=[Pt] <=> C#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.82163e-08,'m^2/(molecule*s)'), n=0.761939, Ea=(147.914,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03359, dn = +|- 0.00425649, dEa = +|- 0.0268072 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0014681 1.61009331 12.61674044 +Pt 2.82899505 1.63056132 12.58274542 +Pt 5.66054113 1.6252067 12.59218101 +Pt 1.39495912 4.11289134 12.61352798 +Pt 4.25506891 4.09327902 12.61912596 +Pt 7.09014942 4.07792038 12.61319196 +Pt 2.85372556 6.55358321 12.65245969 +Pt 5.6617744 6.51920783 12.63105141 +Pt 8.48825029 6.5335619 12.65536115 +Pt 0.0095429 -0.05440238 15.11564962 +Pt 2.84058238 0.06707788 14.97827069 +Pt 5.6660225 -0.01324371 14.94131998 +Pt 1.38925962 2.50414226 14.89971745 +Pt 4.22170192 2.43422251 14.90923288 +Pt 7.06971464 2.39315684 14.90868565 +Pt 2.78283733 4.89362903 14.94113011 +Pt 5.61592026 4.79615645 14.97168944 +Pt 8.44183041 4.91951766 15.12816331 +O 8.3418993 4.90252538 18.01442694 +C 6.19187286 4.93547492 16.87253103 +C 7.6652458 4.91192901 17.01529727 +H 5.59548881 4.50399768 17.68106475 +C 1.48754755 0.15265434 16.46875067 +H 1.46455196 0.8911285 17.27833293 +H 1.67097563 -0.98366692 16.99477105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2205, +label = "C=CC[Pt] + OC=[Pt] <=> C=CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69314e-12,'m^2/(molecule*s)'), n=1.40343, Ea=(169.124,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.007, dn = +|- 0.000899007, dEa = +|- 0.00566192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01612212 1.63524706 12.6331151 +Pt 2.82948752 1.62414702 12.58040373 +Pt 5.68714268 1.61706316 12.6657113 +Pt 1.41376436 4.07780252 12.59537603 +Pt 4.24828839 4.07723192 12.58438085 +Pt 7.0793937 4.04945457 12.63687663 +Pt 2.81719883 6.53681041 12.62832528 +Pt 5.66810836 6.5260027 12.57060855 +Pt 8.51547328 6.54164615 12.63283827 +Pt 0.02996246 -0.03905964 14.89545577 +Pt 2.81939507 -0.0181482 14.91984228 +Pt 5.6745982 -0.05167631 15.12255481 +Pt 1.43110867 2.43120805 14.91521201 +Pt 4.22443821 2.42454225 14.88585934 +Pt 7.06443251 2.44193746 15.14200326 +Pt 2.83993315 4.86725052 14.9149745 +Pt 5.66050623 4.90519323 14.90907545 +Pt 8.49520463 4.88605208 14.91861176 +C 6.58393277 3.15618571 18.11813211 +C 7.17171466 2.28077361 17.11930526 +C 5.34565266 3.68943187 18.11287631 +H 7.22028137 3.33697979 18.98446188 +H 8.09804031 1.801009 17.44203847 +H 6.37291723 1.06727788 17.25458231 +H 5.00640752 4.30722934 18.93616372 +H 4.64133118 3.50333031 17.30852514 +O 4.62845405 0.05234544 17.89294585 +C 5.77959938 0.00105887 17.15388347 +H 6.4675692 -0.71468735 17.61299677 +H 3.92838259 0.48001105 17.36123198 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2206, +label = "CO[Pt] + C=[Pt] <=> C#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42626e-11,'m^2/(molecule*s)'), n=0.639892, Ea=(41.8047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02355, dn = +|- 0.00299884, dEa = +|- 0.0188866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00715778 1.63673299 12.61571781 +Pt 2.8238269 1.6420226 12.60373003 +Pt 5.67454412 1.65022066 12.62541772 +Pt 1.41540974 4.07714878 12.61766667 +Pt 4.23761244 4.09314972 12.59590508 +Pt 7.07103312 4.07406388 12.62295534 +Pt 2.83990203 6.54235759 12.61913794 +Pt 5.65140885 6.5428476 12.60614309 +Pt 8.47646931 6.54971731 12.58814924 +Pt -0.02579886 -0.04065601 15.00882774 +Pt 2.85287576 -0.01486946 14.95066642 +Pt 5.63879224 -0.01699811 14.91323003 +Pt 1.44126353 2.48499054 14.99685987 +Pt 4.23237569 2.46882486 14.92052224 +Pt 7.01218378 2.48456365 14.98515621 +Pt 2.81750336 4.9087133 14.94367535 +Pt 5.63900469 4.90641129 14.92278859 +Pt 8.49396947 4.92927159 14.91409059 +O 7.48161327 2.39311184 17.07697638 +C 6.51624985 1.86992399 17.99637869 +H 6.9465465 1.9275096 19.00135403 +H 5.61103912 2.48120406 17.95565963 +H 6.25516182 0.83041227 17.76229093 +C 1.07045704 1.0131171 16.34912543 +H 1.76959138 0.59767408 17.09104404 +H 0.06535787 1.64609074 16.91097645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2207, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.09081e-14,'m^2/(molecule*s)'), n=1.86966, Ea=(120.392,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03298, dn = +|- 0.00418048, dEa = +|- 0.0263286 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00991321 1.61041331 12.61514201 +Pt 2.83286761 1.61754276 12.60934772 +Pt 5.66636562 1.62963332 12.59567589 +Pt 1.41110031 4.087908 12.56586928 +Pt 4.2575118 4.08936156 12.59966875 +Pt 7.06887479 4.09191205 12.62701713 +Pt 2.86027209 6.55793836 12.62543374 +Pt 5.67467771 6.52405989 12.64845464 +Pt 8.48375505 6.54773818 12.63014499 +Pt 0.02298385 0.02438105 15.06499776 +Pt 2.86141072 0.02951389 15.09032035 +Pt 5.66806999 0.00042635 14.9362593 +Pt 1.43264128 2.510255 14.90805601 +Pt 4.26930373 2.44397416 14.90392794 +Pt 7.11068614 2.43233205 14.90879823 +Pt 2.80383414 4.91695733 14.87773579 +Pt 5.7012414 4.84166597 14.99734346 +Pt 8.52543544 4.91587434 14.93221964 +N 5.45512299 4.85147876 17.11137105 +N 4.63097532 3.82756089 17.62017546 +H 6.38059201 4.73059741 17.52750415 +H 5.11487345 6.04699664 17.23048167 +H 3.65419369 4.06078633 17.45999843 +H 4.81723069 3.61785309 18.59770165 +O 2.94972132 0.66207454 17.9099651 +C 0.7615298 0.10646463 16.97440001 +C 2.17808053 0.39916241 17.0117866 +H 0.16128366 0.66154699 17.70142542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2208, +label = "CCC[Pt] + O=C[Pt] <=> CCC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7344e-14,'m^2/(molecule*s)'), n=0.468386, Ea=(157.64,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.016, dn = +|- 0.00204456, dEa = +|- 0.0128766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01507693 1.64032878 12.58029459 +Pt 2.81032179 1.63091525 12.60011495 +Pt 5.64081425 1.64070244 12.5904396 +Pt 1.39973062 4.09140584 12.58030354 +Pt 4.25278721 4.10840986 12.64661779 +Pt 7.04121044 4.10684223 12.63341178 +Pt 2.81097223 6.54340099 12.58961007 +Pt 5.64690084 6.52543692 12.65693211 +Pt 8.46374599 6.54904309 12.60681782 +Pt -0.04965085 0.02903 14.90825928 +Pt 2.80425623 0.02951504 15.01521414 +Pt 5.6243096 0.01093709 14.91573067 +Pt 1.3790103 2.4649583 14.92357216 +Pt 4.19684123 2.44822989 14.91192617 +Pt 7.05667266 2.45061457 14.89391536 +Pt 2.77651333 4.91574597 14.91530023 +Pt 5.63314022 4.92602477 15.18411668 +Pt 8.48043839 4.91219737 14.90938052 +C 6.48706569 4.23117352 18.07388561 +C 5.85569418 2.87382883 18.47149372 +C 5.59224649 4.9691948 17.12758739 +H 6.60485557 4.83358617 18.98447613 +H 7.48027167 4.07282352 17.64923718 +H 4.85411972 3.00446583 18.88761214 +H 6.48415065 2.39955264 19.22832771 +H 5.78286579 2.20768707 17.61129304 +H 4.63171697 5.27757215 17.55480029 +H 6.21304165 6.42279098 17.35326605 +O 3.61520953 -0.01217523 18.20262926 +C 2.55981709 0.05347919 17.60821461 +H 1.9178151 0.94850923 17.5370594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2209, +label = "C=CC=[Pt] + C=CC#[Pt] <=> C=CC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.35428e-14,'m^2/(molecule*s)'), n=1.70237, Ea=(145.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02731, dn = +|- 0.00347175, dEa = +|- 0.021865 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {7,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0051829 1.62962616 12.63098178 +Pt 2.85346834 1.61815166 12.6059025 +Pt 5.70490775 1.63559847 12.64291698 +Pt 1.4327686 4.07055962 12.60391795 +Pt 4.26559848 4.07571401 12.59557158 +Pt 7.09704016 4.04889511 12.64424164 +Pt 2.85392948 6.52964671 12.60315643 +Pt 5.68707305 6.52622954 12.60791132 +Pt 8.48707863 6.5405145 12.61574439 +Pt -0.00494931 -0.07663716 14.95594549 +Pt 2.92041399 -0.05540474 15.07462429 +Pt 5.69025207 -0.04388063 14.9159966 +Pt 1.47593654 2.48712864 14.95067914 +Pt 4.3055413 2.44000767 14.91971854 +Pt 7.1073805 2.42820334 15.17788824 +Pt 2.86983178 4.87682249 14.92751043 +Pt 5.69750413 4.85586433 14.92563138 +Pt 8.53937835 4.89316912 14.92038086 +C 6.24568116 1.83265508 18.02714109 +C 5.67814744 2.46925649 19.07134027 +C 7.29902145 2.42789501 17.20887047 +H 5.91525231 0.82998981 17.76600219 +H 4.88768028 2.00765874 19.65209036 +H 5.97151119 3.4764204 19.34922119 +H 7.64992959 3.39633371 17.5772621 +C 1.07796462 1.0213703 17.45660945 +C 1.48291979 0.82564966 18.70942067 +C 1.40290079 0.8233662 16.12198343 +H -0.1393133 1.69883355 17.36962321 +H 0.9010797 1.16806054 19.55713629 +H 2.41671641 0.30821739 18.91135071 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2210, +label = "CC#[Pt] + C$[Pt] <=> C#[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.99252e-09,'m^2/(molecule*s)'), n=0.867988, Ea=(161.995,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04733, dn = +|- 0.00595743, dEa = +|- 0.0375197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {4,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02839733 1.62029869 12.61196714 +Pt 2.86954309 1.6385076 12.61665071 +Pt 5.67576538 1.63133551 12.6047516 +Pt 1.43332631 4.09075466 12.58340588 +Pt 4.27371084 4.09124085 12.63094938 +Pt 7.07954468 4.10302293 12.6167422 +Pt 2.8565267 6.54878367 12.62960561 +Pt 5.65414647 6.52427432 12.68264461 +Pt 8.51840567 6.55019468 12.61459648 +Pt 0.0691215 -0.01208856 15.16135719 +Pt 2.84818359 -0.00552523 14.93716521 +Pt 5.64746664 -0.02671983 15.0429112 +Pt 1.48391516 2.46952054 14.90361702 +Pt 4.24182187 2.44728988 15.04436732 +Pt 7.17327794 2.48617886 14.92718234 +Pt 2.83812829 4.88877441 14.9138896 +Pt 5.69783325 4.93256902 15.17326941 +Pt 8.54880872 4.92687605 14.90771369 +C 5.94731981 2.75947393 17.5714803 +C 5.68419022 3.17517687 16.22687273 +H 6.78225784 3.24446176 18.07779084 +H 5.09365129 2.53568197 18.21282287 +H 6.57488216 1.48550602 17.21912337 +C -1.44936368 0.81156279 16.14506727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2211, +label = "CCC[Pt] + O=C=C[Pt] <=> CCC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79989e-14,'m^2/(molecule*s)'), n=1.65896, Ea=(129.49,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01821, dn = +|- 0.00232538, dEa = +|- 0.0146452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01227281 1.6302788 12.60038329 +Pt 2.83118062 1.64114647 12.5818819 +Pt 5.66218285 1.64516254 12.58357633 +Pt 1.45038207 4.10803005 12.63331662 +Pt 4.24506019 4.11503541 12.65138974 +Pt 7.05775474 4.1177201 12.60977862 +Pt 2.84022155 6.54991376 12.61797658 +Pt 5.64425928 6.54096441 12.66891306 +Pt 8.49254751 6.54821364 12.58590141 +Pt -0.00569499 0.04886144 15.07074946 +Pt 2.84279091 0.02646458 14.90806622 +Pt 5.63877549 0.02636733 14.91049868 +Pt 1.41998783 2.45411346 14.9274525 +Pt 4.2450372 2.45035725 14.89867684 +Pt 7.09643432 2.46987347 14.88355516 +Pt 2.85156811 4.9136205 15.06591228 +Pt 5.72565843 4.8881818 15.11158272 +Pt 8.51266109 4.91042778 14.9008157 +C 6.3738693 5.7274826 18.01463391 +C 5.96523224 5.65051584 19.49338567 +C 5.5850706 4.80193878 17.12251113 +H 6.31189919 6.75885062 17.65564394 +H 7.42918166 5.43429136 17.90057348 +H 4.93468591 5.98403257 19.6342983 +H 6.60853558 6.30233731 20.08875773 +H 6.05962038 4.63387186 19.88213997 +H 5.51314951 3.77335656 17.49738235 +H 4.35750286 5.12084779 17.22923904 +O 3.47803479 7.81503077 17.85996284 +C 3.10029887 5.6062636 16.90979158 +C 3.50346425 7.04726342 16.92367973 +H 2.48436644 5.24820519 17.74099795 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2212, +label = "CN=[Pt] + N=[Pt] <=> N[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.67682e-08,'m^2/(molecule*s)'), n=0.740152, Ea=(193.187,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02775, dn = +|- 0.00352695, dEa = +|- 0.0222126 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00476881 1.64314217 12.61800366 +Pt 2.84454644 1.64479267 12.61554567 +Pt 5.66737472 1.62264328 12.63318652 +Pt 1.41908613 4.09120799 12.58486754 +Pt 4.26076641 4.10075254 12.59982505 +Pt 7.07247646 4.09330634 12.60859784 +Pt 2.80487174 6.55995144 12.65222349 +Pt 5.6652313 6.51502129 12.6143351 +Pt 8.50957941 6.54951135 12.62204333 +Pt 0.05715022 0.00389207 14.9230774 +Pt 2.8315685 -0.00165356 14.91743376 +Pt 5.69883737 0.01087285 15.10837272 +Pt 1.43132209 2.46481662 14.92078367 +Pt 4.16762892 2.45309742 14.93015284 +Pt 7.1974125 2.44799604 14.95804607 +Pt 2.83059188 4.91104599 14.90845287 +Pt 5.68738129 4.99609022 15.08928258 +Pt 8.5356764 4.92476129 14.90996429 +N 5.67341506 3.1836403 16.10127934 +C 5.64355632 2.84686325 17.4630548 +H 6.54070878 3.15166914 18.00914071 +H 4.71426863 3.13245981 17.96224739 +H 5.68296435 1.59446032 17.43959341 +N 5.68617147 0.20354966 17.04104143 +H 4.78357901 -0.14505537 17.40678686 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2213, +label = "CC(O)=[Pt] + ON=[Pt] <=> ON[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74321e-10,'m^2/(molecule*s)'), n=1.38848, Ea=(121.195,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03755, dn = +|- 0.00474902, dEa = +|- 0.0299092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03704962 1.64310243 12.59819264 +Pt 2.84487762 1.64748712 12.62123507 +Pt 5.64373036 1.67305494 12.70967848 +Pt 1.38779826 4.09532087 12.58290867 +Pt 4.22139327 4.06923753 12.64187798 +Pt 7.04913991 4.06274579 12.65326397 +Pt 2.80554394 6.54918169 12.57324195 +Pt 5.64457581 6.5392664 12.5725528 +Pt 8.46902548 6.54974746 12.57862366 +Pt -0.05749225 0.00086006 14.89823395 +Pt 2.7513167 0.00233826 14.91961399 +Pt 5.59516568 -0.00734828 14.90500602 +Pt 1.34786259 2.46255492 14.87008902 +Pt 4.11031337 2.47413748 15.1895154 +Pt 6.9940985 2.47476093 15.09334004 +Pt 2.75596464 4.94947602 14.89719657 +Pt 5.58133342 4.95958663 14.9175508 +Pt 8.4464532 4.95705331 14.90642482 +O 3.23670177 3.43179975 17.71503443 +C 4.82319861 1.67715889 17.97800683 +C 4.00629772 2.48093259 17.15312236 +H 4.68763051 1.76951233 19.05853764 +H 5.02921463 0.66901662 17.62750249 +H 6.02592124 2.22622719 17.65229475 +H 3.2359214 3.33843311 18.68646522 +O 8.17026413 1.95315939 17.67758995 +N 7.13234523 2.55515351 17.03069338 +H 8.89101517 1.82029413 17.0000534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2214, +label = "O=C(O)O[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02835e-12,'m^2/(molecule*s)'), n=1.61151, Ea=(95.1523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03159, dn = +|- 0.00400677, dEa = +|- 0.0252345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00632157 1.6145672 12.63501645 +Pt 2.81317279 1.6128756 12.61856047 +Pt 5.66005441 1.60967627 12.59589477 +Pt 1.41211432 4.04229691 12.59352016 +Pt 4.24844543 4.06776938 12.60116506 +Pt 7.06478184 4.06784058 12.59884201 +Pt 2.83890415 6.53011741 12.62682684 +Pt 5.65220156 6.52228905 12.60821355 +Pt 8.47566722 6.53315233 12.61419416 +Pt -0.04478684 -0.06289662 15.02778742 +Pt 2.85169173 -0.06420311 14.99470422 +Pt 5.64856505 -0.05585567 14.93930088 +Pt 1.39640842 2.48670327 15.06001406 +Pt 4.23343295 2.38080824 14.91312183 +Pt 7.04562094 2.38829163 14.93526405 +Pt 2.79059218 4.85186057 14.91980908 +Pt 5.61928421 4.78541489 14.91310368 +Pt 8.50368225 4.85625833 14.8946538 +O 7.11847384 5.334505 18.90265334 +O 5.68958066 5.17873262 17.20676603 +O 6.93112037 3.3672576 17.76639995 +C 6.601909 4.52967283 17.937979 +H 7.78820773 4.81087944 19.37306338 +O 1.51277677 2.20190412 17.99835273 +C 1.41845727 0.26586912 16.43296877 +C 1.44969834 1.60225236 16.97201513 +H 1.4725764 -0.98067902 17.12117856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2215, +label = "ON[Pt] + OO[Pt] <=> ON=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07881e-19,'m^2/(molecule*s)'), n=2.47719, Ea=(-20.1115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02213, dn = +|- 0.00282064, dEa = +|- 0.0177643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03805428 1.63974426 12.66278076 +Pt 2.80054528 1.61199699 12.54541062 +Pt 5.67523309 1.64032053 12.59763769 +Pt 1.41883562 4.08831239 12.59928165 +Pt 4.26379881 4.08994307 12.59946551 +Pt 7.08898308 4.09046222 12.62514358 +Pt 2.8372438 6.53886222 12.59921921 +Pt 5.65193064 6.49733461 12.66474647 +Pt 8.49821461 6.53025765 12.60298379 +Pt 0.01240044 -0.00067637 14.96418834 +Pt 2.83323765 0.01626988 14.91635599 +Pt 5.69780632 0.03035107 14.91267921 +Pt 1.43668581 2.42924875 14.91333849 +Pt 4.18293532 2.40749844 14.84490297 +Pt 7.08674098 2.46613651 15.06635264 +Pt 2.88922885 4.90707537 14.91134615 +Pt 5.6942078 4.90011666 15.08050123 +Pt 8.61754525 4.95907852 14.93505968 +O 5.56618731 3.20029731 17.56734419 +N 6.41496413 3.6939513 16.59484873 +H 7.53074339 4.27584135 17.11129854 +H 4.79861471 2.77894241 17.09961024 +O 8.41373594 5.96688195 17.92115267 +O 8.57458659 4.72892473 17.13372908 +H 9.28019918 5.97867839 18.36633681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2216, +label = "CC(C)[Pt] + OCC[Pt] <=> CC(C)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.0245e-17,'m^2/(molecule*s)'), n=1.61083, Ea=(177.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02519, dn = +|- 0.00320507, dEa = +|- 0.0201855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02493288 1.6409879 12.65668097 +Pt 2.82859495 1.63287829 12.58367603 +Pt 5.68505214 1.64500234 12.63817534 +Pt 1.41625477 4.08392295 12.58679263 +Pt 4.2487952 4.08678806 12.59009087 +Pt 7.08101468 4.05166616 12.64489589 +Pt 2.83360001 6.53791628 12.59455617 +Pt 5.66450311 6.53611161 12.58766924 +Pt 8.49341029 6.53778235 12.57970022 +Pt 0.01852513 -0.03111885 14.9161388 +Pt 2.84629163 0.00554171 14.91658561 +Pt 5.66009625 0.00420598 14.90653707 +Pt 1.41953958 2.45538778 14.91462258 +Pt 4.23279923 2.45285953 14.8990337 +Pt 7.06308454 2.49267554 15.26473752 +Pt 2.82526806 4.89468259 14.91740772 +Pt 5.66978471 4.90324486 14.91442339 +Pt 8.50509541 4.92368739 14.90227526 +C 7.79522016 3.67260853 17.9892491 +C 5.65786019 2.31748266 17.98383901 +C 7.02170228 2.53248397 17.34046964 +H 7.80679154 3.54206247 19.08047612 +H 7.30693028 4.63160225 17.78277652 +H 8.82504391 3.73332115 17.63305173 +H 5.17413382 1.39948507 17.64521314 +H 5.76785239 2.27123376 19.07650972 +H 4.99059813 3.1549405 17.75165219 +H 7.64486038 1.5365355 17.61326209 +O 1.60395737 -0.0563387 19.39670036 +C 0.31580447 -0.49933809 18.9671721 +C -0.17597506 0.14103404 17.72007105 +H -0.43804454 -0.38457147 19.76416818 +H 0.41295049 -1.58166035 18.79892641 +H -1.10405355 -0.23811347 17.30220407 +H 0.5648038 0.60482354 17.06645562 +H 1.5831151 0.90551756 19.49483295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2217, +label = "C=C(C)[Pt] + [Pt]C=N <=> CC(=C)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29938e-07,'m^2/(molecule*s)'), n=0.187012, Ea=(136.83,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01992, dn = +|- 0.00254118, dEa = +|- 0.0160043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *2 C u0 p0 c0 {10,D} {12,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {11,S} +products: +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01932904 1.6265244 12.65106629 +Pt 2.82880608 1.62955798 12.57461793 +Pt 5.67637456 1.6313912 12.63043161 +Pt 1.41202657 4.0827427 12.57752096 +Pt 4.25591838 4.09443973 12.56774858 +Pt 7.09921037 4.06311231 12.61250507 +Pt 2.8246677 6.54867729 12.6094161 +Pt 5.65864885 6.56573877 12.61338122 +Pt 8.52951651 6.55792411 12.64848836 +Pt 0.08707781 -0.06482571 14.97108561 +Pt 2.87852043 0.00256258 14.94688507 +Pt 5.6845409 0.05744666 15.13110012 +Pt 1.42289269 2.45718564 14.89026492 +Pt 4.20602305 2.46831787 14.86368456 +Pt 7.0248502 2.49968436 15.08614605 +Pt 2.81365989 4.87779514 14.86747508 +Pt 5.69582844 4.90856416 14.87581075 +Pt 8.51750842 4.92281558 14.93873051 +C 5.47852348 2.78038933 17.84423366 +C 7.96027628 2.6570427 17.76962505 +C 6.76774933 2.31437272 17.20576786 +H 5.52055912 2.6342977 18.92972542 +H 4.60905421 2.24080676 17.45852609 +H 5.31343268 3.84302281 17.63936697 +H 8.00713342 3.36735718 18.5943199 +H 8.90130159 2.21989084 17.4535388 +N 7.85290717 -0.21741856 16.8605853 +C 6.6377808 0.30068777 16.95179386 +H 6.04285264 0.10908116 17.84931192 +H 8.3342736 -0.63640453 17.64777636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2218, +label = "ON[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22508e-13,'m^2/(molecule*s)'), n=1.34478, Ea=(37.1732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04285, dn = +|- 0.00540563, dEa = +|- 0.0340445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03391193 1.67637666 12.67681605 +Pt 2.79761596 1.62772588 12.58406009 +Pt 5.67538324 1.67803551 12.58707669 +Pt 1.41416686 4.12166235 12.61523565 +Pt 4.26823588 4.13858576 12.58905149 +Pt 7.07437596 4.12124225 12.63751969 +Pt 2.84976003 6.57297239 12.57997094 +Pt 5.67595576 6.5155647 12.67447822 +Pt 8.50021902 6.57792638 12.57751422 +Pt 0.05669109 0.02781421 14.93406482 +Pt 2.8941387 0.21903813 14.93079815 +Pt 5.73496105 0.09823129 14.8726598 +Pt 1.46713998 2.52587348 14.95479437 +Pt 4.21088369 2.53883413 14.81895961 +Pt 7.18442066 2.49267142 15.05790937 +Pt 2.87932343 4.98389834 14.92151918 +Pt 5.56411092 4.84098425 15.27147906 +Pt 8.66999807 4.95218331 14.85754654 +O 7.0456883 3.99150043 17.70337809 +N 6.32966514 3.41166304 16.74908789 +H 5.60912069 2.82249535 17.1769608 +H 7.32154004 5.10030163 17.10448139 +O 7.28608869 5.8123764 16.21277184 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2219, +label = "[Pt]N=N + vacantX <=> [Pt]N=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.74477e-07,'m^2/(molecule*s)'), n=0.14697, Ea=(9.00839,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02001, dn = +|- 0.00255308, dEa = +|- 0.0160792 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {1,S} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02421965 1.64497795 12.64645432 +Pt 2.83935073 1.64013742 12.61780163 +Pt 5.65880048 1.63961136 12.6131255 +Pt 1.41275203 4.08153952 12.59007368 +Pt 4.25165508 4.08169631 12.6129383 +Pt 7.06872298 4.08330983 12.61375849 +Pt 2.8318983 6.53909506 12.58934788 +Pt 5.65922557 6.52317891 12.61835267 +Pt 8.49017465 6.53702607 12.58752134 +Pt 0.00589843 -0.01758675 14.93822886 +Pt 2.8366945 -0.00916811 14.92847088 +Pt 5.66152079 -0.03196829 14.90664615 +Pt 1.42823002 2.44727653 14.93925989 +Pt 4.18593052 2.42969659 15.00862571 +Pt 7.15553363 2.40142118 15.01664803 +Pt 2.80142655 4.91502866 14.91474759 +Pt 5.64724993 4.95821815 15.00773724 +Pt 8.51534074 4.91111024 14.90676434 +N 5.79365309 3.18954443 17.51022059 +N 5.76607734 3.20545002 16.26438635 +H 4.98009114 3.66499907 17.92926666 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2220, +label = "OO[Pt] + [Pt]N=O <=> O=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.88367e-09,'m^2/(molecule*s)'), n=0.406128, Ea=(43.8285,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07315, dn = +|- 0.00909536, dEa = +|- 0.0572823 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 O u0 p2 c0 {5,S} {7,S} +5 *3 O u0 p2 c0 {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {4,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00164717 1.65147354 12.66829648 +Pt 2.80447847 1.65273784 12.66028423 +Pt 5.65227886 1.63514101 12.57906054 +Pt 1.41458699 4.06174239 12.62734272 +Pt 4.24912923 4.08105648 12.59735708 +Pt 7.07429469 4.08721138 12.5880748 +Pt 2.82955822 6.53826085 12.57297784 +Pt 5.66164843 6.52008121 12.62966229 +Pt 8.48816027 6.54470132 12.57351721 +Pt -0.00147125 -0.0117297 14.92291419 +Pt 2.84963364 0.0022485 14.93563371 +Pt 5.66780466 -0.02197886 14.89325551 +Pt 1.4238892 2.44039882 15.21113831 +Pt 4.19666667 2.40773211 14.94202072 +Pt 7.14582714 2.39906059 14.90182221 +Pt 2.82923422 4.92482379 14.89311536 +Pt 5.6712118 5.0109187 14.95965258 +Pt 8.51191501 4.93623331 14.88512211 +O 6.82549925 3.63950176 17.81293441 +O 5.76337274 3.32296405 16.16490103 +H 6.04598773 3.61353419 18.39463782 +O 1.03581184 1.74501261 17.90026935 +N 1.4098899 2.5896993 17.18656772 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2221, +label = "CC(O)=[Pt] + C$[Pt] <=> C#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000336138,'m^2/(molecule*s)'), n=-0.665003, Ea=(-8.91201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03072, dn = +|- 0.00389822, dEa = +|- 0.0245509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 C u0 p0 c0 {10,Q} +10 *6 X u0 p0 c0 {9,Q} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00975731 1.65003376 12.59331777 +Pt 2.8349733 1.65234654 12.59158668 +Pt 5.67049914 1.64870161 12.59166523 +Pt 1.42644159 4.10505907 12.59723999 +Pt 4.27036375 4.11705076 12.65091831 +Pt 7.07539327 4.11976141 12.64960041 +Pt 2.82164252 6.56161117 12.62325814 +Pt 5.66964066 6.51027286 12.62450587 +Pt 8.52010433 6.56361332 12.6215684 +Pt 0.0461706 0.00869555 14.89789208 +Pt 2.8251377 0.01751661 14.89028786 +Pt 5.68634912 0.02733979 15.11184163 +Pt 1.43074921 2.48046885 14.93803002 +Pt 4.19760393 2.48481754 14.95111572 +Pt 7.16400227 2.48647464 14.94482153 +Pt 2.83553276 4.94181972 14.94329237 +Pt 5.69927504 4.94323542 15.2521501 +Pt 8.5425385 4.94450868 14.93859708 +O 5.75177717 3.65145967 17.83915955 +C 5.88113605 5.96470263 18.10698188 +C 5.78287625 4.75338749 17.21194044 +H 5.76416383 6.89703767 17.56408183 +H 5.12547731 5.8763876 18.89202196 +H 6.86689148 5.94242989 18.58673153 +H 5.70371496 2.69392351 17.15867885 +C 5.68375721 1.77199114 16.05243301 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2222, +label = "CC(C)[Pt] + C=CC=[Pt] <=> CC(C)=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.9543e-15,'m^2/(molecule*s)'), n=0.520105, Ea=(80.2414,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01252, dn = +|- 0.00160307, dEa = +|- 0.0100961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02883408 1.64344238 12.6376258 +Pt 2.82317117 1.63093331 12.57758607 +Pt 5.67601226 1.6185805 12.67516657 +Pt 1.40799618 4.08609514 12.59058656 +Pt 4.24124872 4.0838427 12.5777125 +Pt 7.07055269 4.05079863 12.63617876 +Pt 2.80993415 6.5452575 12.62709219 +Pt 5.66032694 6.5347325 12.56726256 +Pt 8.51361454 6.54866746 12.63600169 +Pt 0.01544521 -0.0169561 14.89518081 +Pt 2.80015815 -0.00441215 14.9037838 +Pt 5.64645509 -0.00837813 15.13243448 +Pt 1.41518708 2.45043996 14.90365112 +Pt 4.21795979 2.45739497 14.8876539 +Pt 7.05989488 2.46163254 15.20726104 +Pt 2.82743683 4.88639467 14.90962591 +Pt 5.64609144 4.91676757 14.90000846 +Pt 8.47427869 4.89018206 14.91193087 +C 8.25398061 2.0706542 17.99162306 +C 5.99392329 3.22123919 17.98163045 +C 6.9609024 2.31973832 17.23944517 +H 8.04681472 1.83702534 19.04400738 +H 8.85758892 2.98647597 17.96117473 +H 8.84898625 1.26893784 17.55235328 +H 5.9152369 2.91401435 19.03242574 +H 6.37471842 4.24901629 17.95326564 +H 4.99836152 3.22664232 17.53461492 +H 6.36417887 1.19920044 17.26358582 +C 4.61353255 -0.00507301 17.99322866 +C 4.52308917 -0.78788817 19.08635253 +C 5.78506952 -0.02155408 17.12280136 +H 3.77758845 0.62771111 17.70929529 +H 3.62182193 -0.8102511 19.68857039 +H 5.33210481 -1.4477525 19.38355321 +H 6.62446472 -0.60676883 17.50991698 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2223, +label = "[Pt]N=C + C#[Pt] <=> C$[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87321e-09,'m^2/(molecule*s)'), n=1.5017, Ea=(203.726,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01089, dn = +|- 0.00139559, dEa = +|- 0.00878939 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,Q} +8 *5 X u0 p0 c0 {7,Q} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05649464 1.56324361 12.55250251 +Pt 2.82471408 1.5872577 12.57735869 +Pt 5.66339599 1.63142696 12.57498519 +Pt 1.41782964 4.08919524 12.59158683 +Pt 4.24396811 4.0956408 12.61241802 +Pt 7.06160879 4.15304263 12.57405728 +Pt 2.82430458 6.54932116 12.67052483 +Pt 5.59679043 6.46839309 12.85965621 +Pt 8.49874579 6.56480089 12.63302702 +Pt -0.08282504 0.04065282 15.32985177 +Pt 2.7928466 -0.00912609 15.00358445 +Pt 5.60145415 0.04513386 15.11971192 +Pt 1.49027853 2.47307772 14.90833925 +Pt 4.18791629 2.44856854 14.8445134 +Pt 7.26293463 2.47573249 14.70627651 +Pt 2.85446523 4.90148588 14.94458091 +Pt 5.70516874 4.78060329 15.28056717 +Pt 8.53354079 4.94705847 14.91142394 +N 6.02271893 3.62938455 17.04643307 +C 6.07296823 4.16311882 18.19995515 +H 5.90030175 5.22583943 18.37160688 +H 6.30279023 3.53683455 19.06611507 +C 6.88532539 1.15202606 16.14474071 +H 6.46164792 2.25881637 16.88215266 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2224, +label = "O=CC#[Pt] + C=[Pt] <=> C[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11969e-13,'m^2/(molecule*s)'), n=1.54267, Ea=(122.022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02519, dn = +|- 0.00320556, dEa = +|- 0.0201886 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {6,D} +6 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00976172 1.6240259 12.63023388 +Pt 2.88003236 1.63054655 12.6115496 +Pt 5.68402541 1.63597412 12.62026055 +Pt 1.43384073 4.08096106 12.57991835 +Pt 4.27362643 4.07397727 12.62470272 +Pt 7.08964125 4.03699449 12.66917101 +Pt 2.86129044 6.53367499 12.59709469 +Pt 5.67486706 6.50722746 12.63147988 +Pt 8.49685541 6.51464691 12.57101897 +Pt 0.07038162 -0.02298592 14.99281494 +Pt 2.86795691 -0.01560642 14.9268634 +Pt 5.65831913 -0.06107171 14.8565335 +Pt 1.50195981 2.45384735 14.88008688 +Pt 4.22490457 2.39781588 15.05225862 +Pt 7.21766111 2.35401445 15.1301725 +Pt 2.8488226 4.90653877 14.9169358 +Pt 5.69884332 4.97564276 15.03732895 +Pt 8.55597669 4.90288188 14.91271232 +O 5.38006762 3.70227111 18.53256423 +C 5.8100836 3.16910008 17.56240148 +C 5.69236341 3.28387727 16.10073052 +H 6.71342052 2.22826349 17.65643718 +C 7.62864255 1.44120833 16.91563397 +H 7.15042974 0.5150858 17.23125427 +H 8.54368666 1.70135744 17.44429286 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2225, +label = "[Pt]#CCC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.45659e-14,'m^2/(molecule*s)'), n=1.58771, Ea=(44.9599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01364, dn = +|- 0.00174494, dEa = +|- 0.0109896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,T} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {9,T} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01196884 1.60138254 12.62788845 +Pt 2.86910925 1.61608133 12.61837233 +Pt 5.68418645 1.62840225 12.64457241 +Pt 1.42234244 4.06651553 12.57846531 +Pt 4.25995531 4.06083424 12.62115172 +Pt 7.0784852 4.06310122 12.62132011 +Pt 2.86526708 6.53079931 12.62935079 +Pt 5.6563741 6.50593246 12.66424468 +Pt 8.50508713 6.51934371 12.58241162 +Pt 0.01800196 -0.09514483 15.15764712 +Pt 2.84595637 -0.05919545 14.93243277 +Pt 5.65353534 -0.07237764 14.91264289 +Pt 1.46588364 2.3951382 14.89473098 +Pt 4.18884298 2.35915913 15.09572908 +Pt 7.16936022 2.37065654 15.01864552 +Pt 2.80120733 4.85782853 14.90693541 +Pt 5.66116981 4.89576158 15.05151149 +Pt 8.52706874 4.88607397 14.91876108 +C 6.20797058 2.99505332 17.5059164 +C 5.56238978 3.26747099 16.16264764 +C 7.55089328 2.55977663 16.93841036 +H 5.72277305 2.17724752 18.05583326 +H 6.28482205 3.87055247 18.16365104 +N -0.8550586 -0.8063134 17.97033279 +C -0.0565318 0.06099592 17.25567053 +H 0.95240697 0.10737793 17.67428331 +H -0.43660577 1.22758257 17.29190748 +H -0.42036448 -1.51559135 18.54389355 +H -1.74818421 -1.07341551 17.57690948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2226, +label = "NC#[Pt] + C$[Pt] <=> C#[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25828e-08,'m^2/(molecule*s)'), n=0.635715, Ea=(134.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01382, dn = +|- 0.00176888, dEa = +|- 0.0111403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,Q} +2 *6 X u0 p0 c0 {1,Q} +3 *2 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,T} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {4,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,T} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00090927 1.64588849 12.61599608 +Pt 2.86820111 1.61887938 12.68485904 +Pt 5.66104125 1.64617985 12.64079851 +Pt 1.40809703 4.08335404 12.60302865 +Pt 4.24691644 4.07253323 12.61640768 +Pt 7.09066683 4.08207327 12.60372266 +Pt 2.83606848 6.54323607 12.58346009 +Pt 5.68019236 6.55467417 12.61272085 +Pt 8.48909699 6.54412383 12.63049434 +Pt 0.00108034 0.01741815 14.90484096 +Pt 2.87583589 0.05168439 15.16642494 +Pt 5.70990565 -0.01516667 14.92509586 +Pt 1.45181249 2.44567441 14.93304869 +Pt 4.26092328 2.46130399 15.18673154 +Pt 7.13159082 2.41805417 15.06161456 +Pt 2.81552588 4.92132586 14.89933385 +Pt 5.64630651 4.92287956 14.93189278 +Pt 8.55575507 4.90619882 15.00848642 +N 6.86028053 5.23818956 17.45842222 +C 7.06206796 5.70743344 16.25792965 +H 7.36103253 5.58371844 18.2724775 +H 6.27250227 4.0784468 17.25922696 +C 5.76522461 3.27131942 16.19949567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2227, +label = "CN[Pt] + N[Pt] <=> N=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09102e-05,'m^2/(molecule*s)'), n=-0.611843, Ea=(29.0346,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02534, dn = +|- 0.00322382, dEa = +|- 0.0203035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02405198 1.65641537 12.6274395 +Pt 2.81579927 1.65211495 12.5870855 +Pt 5.6674333 1.66468483 12.63362747 +Pt 1.41663941 4.06442491 12.65657039 +Pt 4.23228825 4.10489461 12.59763169 +Pt 7.06225081 4.09530564 12.61722488 +Pt 2.85859223 6.56607876 12.66115126 +Pt 5.64339911 6.55857321 12.592346 +Pt 8.51406474 6.54201249 12.54966065 +Pt -0.06433653 0.03543895 15.03713445 +Pt 2.86919311 -0.00789063 14.84354979 +Pt 5.60705871 0.02152753 14.92667949 +Pt 1.37315244 2.51037916 15.01382466 +Pt 4.16618109 2.4936826 14.91156183 +Pt 6.91590945 2.55214404 15.03018293 +Pt 2.79052928 4.94610121 14.95375313 +Pt 5.60210488 4.9745672 14.91390597 +Pt 8.46381695 4.96483512 14.91043988 +N 7.20478104 2.59858101 17.10900215 +C 6.11850658 2.2004617 18.01617056 +H 6.45465205 2.34654353 19.05011016 +H 5.21038095 2.79076554 17.85967279 +H 5.88160284 1.14659818 17.86677686 +H 7.47307919 3.55963884 17.31951887 +N 0.7397397 1.23326186 16.51494888 +H 1.49491766 0.80522223 17.0530048 +H -0.19693753 1.83598497 17.04479248 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2228, +label = "CC=C[Pt] + O=C[Pt] <=> O=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.4537e-12,'m^2/(molecule*s)'), n=1.48605, Ea=(108.095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02222, dn = +|- 0.00283201, dEa = +|- 0.0178359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *3 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 *4 C u0 p0 c0 {11,D} {13,D} +13 *5 X u0 p0 c0 {12,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00564915 1.63363553 12.62388697 +Pt 2.82338633 1.64785248 12.57588707 +Pt 5.66067962 1.64835439 12.5903397 +Pt 1.4132415 4.10141095 12.57057926 +Pt 4.2620792 4.11658748 12.63267753 +Pt 7.05386574 4.11498673 12.6275063 +Pt 2.8456524 6.56762401 12.62950895 +Pt 5.64023498 6.54345995 12.6646092 +Pt 8.48958309 6.55068445 12.57837404 +Pt -0.04769365 0.0737612 15.10802566 +Pt 2.83260702 0.03748377 14.89094356 +Pt 5.62555194 0.02994063 14.91460479 +Pt 1.41263317 2.50241535 14.91000789 +Pt 4.22534243 2.46517859 14.89165176 +Pt 7.05993764 2.49840333 14.9180476 +Pt 2.80253491 4.92177287 14.90691721 +Pt 5.65403827 4.90587984 15.14460638 +Pt 8.49908013 4.93331565 14.90582893 +C 3.97343721 3.5983156 18.20446489 +C 5.29586401 4.271738 18.19165187 +C 5.82260479 5.09532039 17.220707 +H 3.25692622 4.08559472 17.53481258 +H 4.07145968 2.56143604 17.84917696 +H 3.56606035 3.55081271 19.21732555 +H 5.902706 4.14495591 19.08959637 +H 6.7963135 5.52629638 17.45494711 +O 3.83512766 7.92814159 18.01507932 +C 4.25120699 7.34795381 17.07558399 +H 4.98619046 6.20530066 17.22468754 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2229, +label = "CC(=O)[Pt] + C=[Pt] <=> O=C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27651e-12,'m^2/(molecule*s)'), n=1.22391, Ea=(220.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03845, dn = +|- 0.00486043, dEa = +|- 0.0306109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 *3 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00715548 1.62622805 12.5848637 +Pt 2.82991318 1.60675028 12.61013563 +Pt 5.67108321 1.63209051 12.58894544 +Pt 1.42313743 4.08298837 12.57430077 +Pt 4.27276224 4.10060221 12.61634313 +Pt 7.06575884 4.09492001 12.64312856 +Pt 2.85155782 6.53593471 12.58317469 +Pt 5.70130169 6.52031739 12.70905422 +Pt 8.49142849 6.53858785 12.62319438 +Pt 0.00878075 9.102e-05 14.92707176 +Pt 2.87405382 0.04239278 15.11235518 +Pt 5.70914832 -0.01209315 14.89862593 +Pt 1.41010935 2.46921421 14.91080911 +Pt 4.24715462 2.44456416 14.88075123 +Pt 7.1101772 2.42246048 14.91746008 +Pt 2.81556089 4.89960356 14.91048027 +Pt 5.64838369 4.8454819 15.15248356 +Pt 8.52118382 4.89321366 14.91345905 +O 5.04730458 3.91842521 17.89286146 +C 6.47979916 6.03985368 17.89388691 +C 5.53389677 4.6521081 17.10155676 +H 6.50901704 5.97967313 18.97983786 +H 7.344895 5.63284068 17.38825495 +H 5.68569675 6.65489219 17.49353837 +C 3.13103965 0.31110276 17.06918471 +H 2.56570505 1.10532116 17.55252702 +H 4.12676966 0.17283376 17.48443137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2230, +label = "CC[Pt] + O=CO[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.49577e-17,'m^2/(molecule*s)'), n=1.77357, Ea=(147.732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03395, dn = +|- 0.00430138, dEa = +|- 0.02709 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00753116 1.63371844 12.59888416 +Pt 2.82169133 1.63983638 12.57745458 +Pt 5.65780314 1.64547409 12.58661024 +Pt 1.40169364 4.09164806 12.57500488 +Pt 4.2546161 4.10536772 12.62064812 +Pt 7.0463571 4.11322491 12.65010369 +Pt 2.8289525 6.55163122 12.59669678 +Pt 5.64411916 6.5231705 12.6518359 +Pt 8.48379779 6.54152354 12.58421039 +Pt -0.02831235 0.07139423 14.93736698 +Pt 2.8423632 0.03269988 14.89917002 +Pt 5.63638825 0.02396478 14.90239332 +Pt 1.42634622 2.49104311 14.91548601 +Pt 4.22964316 2.46163274 14.89514879 +Pt 7.07505376 2.47937464 14.91558908 +Pt 2.81457252 4.91364334 14.88775114 +Pt 5.70312945 4.88951528 15.16592171 +Pt 8.52610722 4.92760306 14.92970022 +C 5.0281976 3.88664188 18.02003507 +C 5.75103533 4.88304329 17.16250492 +H 5.5505832 2.92191501 18.02602116 +H 3.9947473 3.71901425 17.71105563 +H 5.03424072 4.2382713 19.06216123 +H 6.74017279 5.14145467 17.55441894 +H 4.98060791 6.13031546 17.24848838 +O 0.12502272 -0.23612968 17.24087008 +O -1.65177796 0.82405565 18.14979991 +C -0.77420308 -0.00854501 18.21759336 +H -0.61963458 -0.66165565 19.09269417 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2231, +label = "OCC#[Pt] + O=C=[Pt] <=> O=C(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20302e-12,'m^2/(molecule*s)'), n=1.23537, Ea=(159.415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02078, dn = +|- 0.00264962, dEa = +|- 0.0166872 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,D} +9 *4 C u0 p0 c0 {8,D} {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01357153 1.64521327 12.60583679 +Pt 2.85821885 1.64978323 12.60774485 +Pt 5.67510776 1.62790963 12.62580197 +Pt 1.43277424 4.09820271 12.5910531 +Pt 4.26199458 4.10020987 12.61808137 +Pt 7.08532126 4.1071912 12.60434809 +Pt 2.82137466 6.56794669 12.65717737 +Pt 5.67180844 6.51861046 12.6265696 +Pt 8.52781448 6.56325925 12.63276512 +Pt 0.05317027 0.03269009 14.94189132 +Pt 2.84382058 0.03098289 14.91267886 +Pt 5.70376775 0.00169353 15.18676783 +Pt 1.46026299 2.48304854 14.92583264 +Pt 4.24244423 2.46319337 15.00140184 +Pt 7.17416994 2.47443417 14.93289389 +Pt 2.84450865 4.93075346 14.92890232 +Pt 5.69304083 5.00294253 15.09977797 +Pt 8.54752339 4.93656981 14.9110701 +O 6.45729824 1.27484947 17.76979064 +C 5.84934321 3.06559228 17.53385998 +C 5.72436703 3.25768045 16.12072746 +H 4.95333407 2.95088785 18.13760349 +H 6.70121595 3.51538646 18.03700747 +H 7.21742673 1.31477834 17.1386528 +O 4.78505378 -0.31289519 17.94886708 +C 5.51112913 0.18019175 17.14894437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2232, +label = "CC(O)=[Pt] + OC=[Pt] <=> OC[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41518e-12,'m^2/(molecule*s)'), n=1.19597, Ea=(61.2964,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0505, dn = +|- 0.00634738, dEa = +|- 0.0399757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02719193 1.61775825 12.70149181 +Pt 2.83318158 1.63294603 12.58648708 +Pt 5.69266045 1.64243244 12.65507649 +Pt 1.41152374 4.07080431 12.57383812 +Pt 4.24781446 4.076398 12.57371321 +Pt 7.09508984 4.05100804 12.61026942 +Pt 2.84333044 6.54622501 12.6254418 +Pt 5.6368539 6.56508177 12.62476959 +Pt 8.49978184 6.53623401 12.57674562 +Pt 0.04595623 -0.07548251 15.12878085 +Pt 2.88056542 -0.00632423 14.91467751 +Pt 5.65633558 -0.01456553 14.9357022 +Pt 1.42526673 2.43666579 14.91376475 +Pt 4.23170299 2.4337108 14.91921886 +Pt 7.05953133 2.47951265 15.22740743 +Pt 2.81612484 4.86154239 14.88151588 +Pt 5.68293088 4.88138974 14.83471678 +Pt 8.52046853 4.9152466 14.90407834 +O 7.58303615 1.77366918 17.95707995 +C 6.41807382 3.7836229 17.934048 +C 7.05990382 2.63819281 17.19219891 +H 6.74741145 4.73382052 17.51058222 +H 5.33580329 3.72545468 17.79149744 +H 6.65652268 3.72937827 18.99782535 +H 8.05961296 0.8617664 17.36812246 +O -0.50030498 -1.35102435 17.76522609 +C 0.19556842 -0.39139403 17.09929293 +H 1.18033978 -0.3089773 17.56951381 +H -1.35757496 -1.49981515 17.3149034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2233, +label = "N=[Pt] + O=C=[Pt] <=> N#[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5782e-07,'m^2/(molecule*s)'), n=0.586451, Ea=(186.028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01101, dn = +|- 0.0014102, dEa = +|- 0.0088814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,D} +5 *1 C u0 p0 c0 {4,D} {6,D} +6 *2 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *2 X u0 p0 c0 {2,S} +5 *3 N u0 p1 c0 {6,T} +6 *5 X u0 p0 c0 {5,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00171926 1.62794055 12.60390384 +Pt 2.83769055 1.62789465 12.60394152 +Pt 5.66482319 1.62799019 12.60542725 +Pt 1.41771659 4.08561847 12.59089621 +Pt 4.2521889 4.09929713 12.6033236 +Pt 7.0769296 4.09907766 12.60369907 +Pt 2.81033413 6.55352577 12.63487969 +Pt 5.66480112 6.50062327 12.62653826 +Pt 8.51907651 6.55316783 12.63452015 +Pt 0.03125072 -0.03776546 14.93565365 +Pt 2.80840376 -0.03780783 14.93541598 +Pt 5.6669232 -0.0008342 15.14759973 +Pt 1.41971129 2.4382366 14.90651844 +Pt 4.14559259 2.42954815 14.91260961 +Pt 7.18803006 2.42960347 14.9134205 +Pt 2.80765172 4.92128098 14.91803521 +Pt 5.66695541 4.9028746 15.12857494 +Pt 8.52600766 4.92159053 14.91837076 +N 5.66662015 3.0425217 16.06890751 +H 5.66596741 2.03148883 16.91738935 +O 5.66138184 0.05121721 18.11330949 +C 5.66409398 0.64257918 17.09809923 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2234, +label = "C=CC[Pt] + [Pt]C#N <=> C=CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77141e-08,'m^2/(molecule*s)'), n=0.771909, Ea=(193.373,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03395, dn = +|- 0.00430192, dEa = +|- 0.0270934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01808842 1.64234558 12.65240771 +Pt 2.82975898 1.64467358 12.57672865 +Pt 5.67870597 1.6588982 12.62932975 +Pt 1.4128641 4.10059978 12.58297101 +Pt 4.24508962 4.10228994 12.59244035 +Pt 7.0748273 4.07847151 12.63582396 +Pt 2.84340795 6.56096449 12.62226904 +Pt 5.64632489 6.56191044 12.61317922 +Pt 8.49145023 6.54887328 12.57489561 +Pt 0.00088837 0.00164297 15.06290671 +Pt 2.83977229 0.02587441 14.91262145 +Pt 5.63293573 0.01451177 14.90369872 +Pt 1.42698367 2.48339318 14.89075702 +Pt 4.22189059 2.47525405 14.90240028 +Pt 7.0570274 2.49868729 15.12355565 +Pt 2.81397527 4.91539209 14.91451475 +Pt 5.64975143 4.94511368 14.91682574 +Pt 8.49498209 4.94706198 14.91322083 +C 6.01993755 2.45159408 17.98705104 +C 7.15166065 2.54319409 17.10767057 +C 6.01116606 3.0467495 19.20494943 +H 5.14785277 1.89348271 17.65726018 +H 8.01490108 3.08148297 17.50752908 +H 7.83052128 1.12426334 17.22463269 +H 5.14453005 2.98894449 19.8513471 +H 6.85751515 3.62447113 19.55843074 +N 0.35007778 -0.60629417 18.03426913 +C -0.04309534 0.07600011 17.13794848 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2235, +label = "[Pt]=CCC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84991e-08,'m^2/(molecule*s)'), n=0.81513, Ea=(217.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02629, dn = +|- 0.00334351, dEa = +|- 0.0210573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *1 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *3 N u0 p1 c0 {11,S} {15,D} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0380943 1.61172616 12.69584108 +Pt 2.84446435 1.65797863 12.56024803 +Pt 5.68807742 1.66235197 12.62476833 +Pt 1.44841372 4.09957701 12.57324286 +Pt 4.30635153 4.11947017 12.6122378 +Pt 7.08062553 4.10253685 12.67717491 +Pt 2.87005381 6.5293903 12.62264321 +Pt 5.68426259 6.52231929 12.67327141 +Pt 8.5234729 6.5564676 12.55226905 +Pt 0.03933889 0.09243718 15.0276475 +Pt 2.96578951 0.10157527 14.83764883 +Pt 5.74159384 0.03264657 14.89403493 +Pt 1.41230017 2.45944992 14.90274716 +Pt 4.26108481 2.51144212 14.89649654 +Pt 7.10031946 2.52478189 15.16855017 +Pt 2.81548715 4.82890152 14.92485948 +Pt 6.01141975 5.08811796 15.56203406 +Pt 8.62153461 4.96916683 14.84834985 +C 5.15574789 3.33486905 17.47279771 +C 6.53463913 3.53754789 16.84895037 +C 4.35691049 3.98867208 16.31449221 +H 4.88350759 2.29543319 17.68477929 +H 5.06294477 3.90552768 18.40731836 +H 7.35949257 3.76797737 17.52610893 +N 4.80312138 6.39992078 16.69797603 +C 5.36302034 7.09386852 17.85791425 +H 6.22864908 7.71561701 17.60228979 +H 4.5865804 7.73458522 18.29140848 +H 5.67159483 6.35948303 18.61088712 +H 3.96780503 5.1559987 16.73844699 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2236, +label = "CC[Pt] + O[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2983e-20,'m^2/(molecule*s)'), n=2.62652, Ea=(227.78,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08322, dn = +|- 0.0102986, dEa = +|- 0.0648606 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01556258 1.63522946 12.64260587 +Pt 2.8166889 1.63376989 12.56499695 +Pt 5.67384794 1.6525778 12.60014283 +Pt 1.41874301 4.09549522 12.56815066 +Pt 4.26593918 4.10965793 12.61982387 +Pt 7.06402884 4.11533825 12.63090172 +Pt 2.84013269 6.55590348 12.6168913 +Pt 5.62742383 6.52432064 12.73263741 +Pt 8.48485899 6.5561851 12.5690455 +Pt 0.00694147 0.0753406 15.04917947 +Pt 2.87386936 0.03460132 14.92000762 +Pt 5.6549037 0.0276278 14.89840766 +Pt 1.45913481 2.50220105 14.91171144 +Pt 4.20883387 2.45444317 14.87054086 +Pt 7.12299215 2.48672832 14.99972412 +Pt 2.85447862 4.92202503 14.89734857 +Pt 5.75146721 4.85186935 15.23947946 +Pt 8.57780705 4.96854143 14.88774814 +C 5.16507531 5.82241337 17.68668245 +C 6.47929829 3.48394715 16.64207433 +H 5.41405177 5.42484634 18.67043846 +H 4.24832369 5.48848781 17.24278849 +H 5.89028617 6.45241103 17.2109727 +H 5.7172568 2.96497555 17.22503359 +H 7.2839335 3.88428728 17.26153785 +O 8.25567808 0.26203195 17.15605131 +H 8.79595751 1.0319962 17.40813425 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2237, +label = "CC(O)[Pt] + [Pt]N=O <=> CC=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.58142e-11,'m^2/(molecule*s)'), n=1.41091, Ea=(205.073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05396, dn = +|- 0.00677081, dEa = +|- 0.0426424 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03921693 1.63008296 12.68391209 +Pt 2.81515858 1.62955597 12.57874252 +Pt 5.67307932 1.64120718 12.63553717 +Pt 1.40661663 4.08147763 12.57889371 +Pt 4.2407853 4.08638704 12.58922503 +Pt 7.07115694 4.0607185 12.62476696 +Pt 2.8376118 6.54478431 12.61824605 +Pt 5.6387679 6.55039876 12.6061159 +Pt 8.4851673 6.53568227 12.57180184 +Pt -0.01810685 -0.02292106 15.05880186 +Pt 2.82449782 -0.00284501 14.91257396 +Pt 5.62682876 -0.01953191 14.90622426 +Pt 1.42486812 2.45413301 14.91387349 +Pt 4.20732931 2.44205359 14.89206656 +Pt 7.06786654 2.45694236 15.17353493 +Pt 2.80693995 4.88635108 14.90714606 +Pt 5.64268784 4.91536292 14.90308374 +Pt 8.49197937 4.92027288 14.8978968 +O 8.74721947 1.35173551 17.95114062 +C 5.94423725 2.23183986 17.9978865 +C 6.98365767 2.72699604 17.06511703 +H 5.19689089 3.03819407 18.07294563 +H 6.36350638 2.08079128 18.99592951 +H 5.43030242 1.33545055 17.65496544 +H 7.64600923 3.48928359 17.47358261 +H 9.47589377 1.65591502 17.37021768 +O 7.66345479 -0.70862973 17.93403881 +N 8.53741002 -0.17659275 17.34343943 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2238, +label = "NC=[Pt] + O=C=C=[Pt] <=> NC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50507e-13,'m^2/(molecule*s)'), n=1.87078, Ea=(224.021,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04794, dn = +|- 0.00603242, dEa = +|- 0.037992 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03055123 1.6212715 12.66173924 +Pt 2.82030892 1.62637002 12.58257632 +Pt 5.66896815 1.63578567 12.63208977 +Pt 1.40335631 4.0752395 12.58760031 +Pt 4.23513928 4.07887351 12.59083885 +Pt 7.07122757 4.05023572 12.62622557 +Pt 2.82682537 6.53404922 12.61629427 +Pt 5.64238814 6.54298275 12.60621525 +Pt 8.48075602 6.5247663 12.5783668 +Pt 0.0015447 -0.0675881 14.99010504 +Pt 2.83408153 -0.0171299 14.91543086 +Pt 5.61262429 -0.03144636 14.90463028 +Pt 1.40529785 2.44091019 14.90835277 +Pt 4.19894292 2.43241123 14.91568244 +Pt 7.02065636 2.49196415 15.143184 +Pt 2.78786895 4.86024867 14.9163686 +Pt 5.65166896 4.88559006 14.89684821 +Pt 8.47974429 4.9009792 14.92939591 +N 6.4712413 2.96293342 17.99161259 +C 7.05962062 2.25220112 17.06763854 +H 6.54587997 2.69544145 18.96744657 +H 5.90090501 3.78651636 17.80192971 +H 7.73586017 1.01055302 17.29989453 +O 0.30602366 -1.90114586 18.65924568 +C 0.06997771 -1.1022898 17.80833349 +C -0.19174987 -0.13251137 16.96698014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2239, +label = "NC#[Pt] + N=C=[Pt] <=> [Pt]C=N + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.0156e-07,'m^2/(molecule*s)'), n=-0.165872, Ea=(150.139,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0184, dn = +|- 0.00234864, dEa = +|- 0.0147917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,D} {8,S} +7 *4 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,D} {8,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02644889 1.61540833 12.57893717 +Pt 2.85838073 1.63523637 12.62211541 +Pt 5.63846343 1.61060891 12.61900308 +Pt 1.38897447 4.08502246 12.63877044 +Pt 4.23193453 4.07116947 12.61679866 +Pt 7.09024786 4.11635312 12.57901083 +Pt 2.82967395 6.52765617 12.61660965 +Pt 5.66783506 6.56339119 12.62415651 +Pt 8.52353939 6.52085433 12.70038963 +Pt 0.00818407 -0.03938401 15.0401973 +Pt 2.86910932 0.02074078 14.95230776 +Pt 5.67190311 -0.08006526 15.12491448 +Pt 1.46897318 2.40217012 14.94396762 +Pt 4.2728275 2.422563 15.16042006 +Pt 7.11077613 2.41509349 14.7960024 +Pt 2.79628438 4.80465944 14.93148249 +Pt 5.64512197 4.92023883 14.90280305 +Pt 8.48508251 4.83743951 15.27260225 +N 6.30167205 3.4986022 17.26917901 +C 6.88014016 3.994957 16.21208178 +H 6.8360996 3.02604422 17.99838213 +H 5.13147045 2.84649511 16.64395 +N 7.10410739 -0.09209573 17.76194657 +C 7.13483742 -0.04124445 16.53319246 +H 7.93870054 -0.16086037 18.33479706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2240, +label = "[Pt]C=CC=[Pt] + O[Pt] <=> [Pt]C=CC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2221e-14,'m^2/(molecule*s)'), n=1.52651, Ea=(27.5913,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01407, dn = +|- 0.00180017, dEa = +|- 0.0113374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00929191 1.65263735 12.64394612 +Pt 2.87100824 1.61363798 12.59767639 +Pt 5.70857706 1.67373356 12.65914336 +Pt 1.41137625 4.12400369 12.59074448 +Pt 4.25972474 4.09300262 12.5921408 +Pt 7.08623242 4.11475663 12.61888845 +Pt 2.85687348 6.57189648 12.62044419 +Pt 5.66803735 6.57918172 12.59501799 +Pt 8.51733491 6.54613699 12.63590295 +Pt -0.06301251 0.14768587 14.98207035 +Pt 2.85685746 -0.01511006 15.06489406 +Pt 5.66472518 0.07098541 14.93732248 +Pt 1.51665543 2.45975674 14.85104393 +Pt 4.23330629 2.46841717 14.95171149 +Pt 6.98304917 2.59517359 15.11079251 +Pt 2.86281277 4.93411578 14.910888 +Pt 5.562235 4.98269299 14.89887841 +Pt 8.65633296 4.90441393 15.01157504 +C 7.58367219 5.01040693 16.99812624 +C 6.54605071 5.84106981 16.43748796 +C 7.82688847 3.64774316 16.61302035 +H 8.15134191 5.40088498 17.84524973 +H 8.47647247 3.06277689 17.26435255 +H 5.55568984 6.5980435 17.02334225 +O 4.55852579 7.33743183 17.12262117 +H 3.82204677 6.83838209 17.51338215 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2241, +label = "[Pt]C=CC#[Pt] + CC(C)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.34636e-12,'m^2/(molecule*s)'), n=0.315943, Ea=(10.9465,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03356, dn = +|- 0.00425325, dEa = +|- 0.0267868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00129893 1.71031512 12.66436641 +Pt 2.81755004 1.6872154 12.61435323 +Pt 5.68373857 1.66848502 12.63253759 +Pt 1.46181004 4.09178084 12.64937469 +Pt 4.28817506 4.11503055 12.60820578 +Pt 7.10685242 4.11523088 12.62017499 +Pt 2.8359911 6.53700587 12.60813189 +Pt 5.68532583 6.54707446 12.62583159 +Pt 8.51865818 6.58160746 12.56683069 +Pt -0.01445902 0.08420367 14.86447193 +Pt 2.92021936 0.11432955 14.88881246 +Pt 5.71305244 0.0621017 14.94396662 +Pt 1.32467864 2.43613441 15.19182543 +Pt 4.23300435 2.46937052 14.95829135 +Pt 7.02754379 2.52822403 15.12691384 +Pt 2.95986394 4.99204413 15.02286473 +Pt 5.85144812 5.1486143 15.02383089 +Pt 8.64653991 5.01191745 14.86038333 +C 5.28499617 4.29796243 17.01084217 +C 6.56234999 3.78585608 16.63051002 +C 4.06894757 3.88135546 16.363212 +H 5.22498104 4.97776622 17.86397657 +H 7.39473941 4.06801343 17.27390823 +C 1.27049072 1.07591559 17.90560727 +C 1.79164745 3.52692468 17.86566953 +C 1.39486818 2.36570426 17.15619349 +H 1.43887098 1.22284361 18.97763263 +H 1.97559314 0.32928308 17.52325914 +H 0.26942218 0.65354171 17.75418775 +H 1.85378615 3.44661715 18.95280144 +H 1.44494098 4.49587242 17.5121752 +H 2.96282055 3.66332715 17.34258711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2242, +label = "NN[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04657e-12,'m^2/(molecule*s)'), n=1.68518, Ea=(62.2484,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02436, dn = +|- 0.00310108, dEa = +|- 0.0195305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01930606 1.6609924 12.63129298 +Pt 2.8239507 1.64294817 12.58784994 +Pt 5.67612993 1.66144623 12.62602349 +Pt 1.40220661 4.11857226 12.62302122 +Pt 4.25659731 4.12131557 12.62616966 +Pt 7.07165884 4.09758415 12.63161585 +Pt 2.8311707 6.55288691 12.59757123 +Pt 5.65680893 6.55072577 12.6018559 +Pt 8.4928403 6.5499389 12.59696272 +Pt -0.00890447 0.03165876 14.93134316 +Pt 2.82053002 0.09891098 14.92016288 +Pt 5.66049499 0.02490427 14.90807287 +Pt 1.41991882 2.49636193 14.92744774 +Pt 4.22036599 2.50199865 14.90999902 +Pt 7.06678101 2.42015387 15.04234511 +Pt 2.83260077 4.94254685 14.94676087 +Pt 5.63601292 4.96673026 15.02567671 +Pt 8.53327309 4.94032542 15.00413735 +N 5.98780477 2.33930201 17.92208438 +N 7.02860175 2.80849314 17.13345163 +H 5.0946422 2.63989562 17.5351978 +H 5.98295277 1.32955193 18.06144328 +H 7.90022158 2.45126152 17.52907885 +O 8.17726195 6.91050515 17.95830652 +C 7.15408566 6.46888921 17.42990891 +C 7.12002601 5.39186758 16.40455582 +H 6.14943585 6.75631918 17.80234578 +H 7.07143538 4.22125548 16.98784492 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2243, +label = "CC(C)[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.85709e-11,'m^2/(molecule*s)'), n=0.756156, Ea=(147.993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02421, dn = +|- 0.00308208, dEa = +|- 0.0194109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0012802 1.60172003 12.597857 +Pt 2.82954999 1.61018102 12.60454487 +Pt 5.65817822 1.60158755 12.59737591 +Pt 1.39857492 4.0589517 12.57619909 +Pt 4.2601239 4.05940522 12.57643927 +Pt 7.0757196 4.11467651 12.55465626 +Pt 2.82889853 6.51950543 12.61405637 +Pt 5.62834571 6.55199324 12.69204399 +Pt 8.52331381 6.55222443 12.69167837 +Pt 0.00171076 -0.09318466 15.09146832 +Pt 2.82736126 -0.05867608 14.98703051 +Pt 5.65171593 -0.09619154 15.09185878 +Pt 1.40861751 2.37851131 14.92759505 +Pt 4.24793131 2.37827455 14.92596665 +Pt 7.07528299 2.49086705 14.79811858 +Pt 2.82765366 4.75554473 14.84793027 +Pt 5.66204033 4.84210449 14.94536176 +Pt 8.48562357 4.84163752 14.94387026 +C 8.33463515 2.16116091 18.87006153 +C 5.7372613 2.11806113 18.85493039 +C 7.03989222 2.20485327 18.12389273 +H 8.51706574 3.13172048 19.3608389 +H 9.18142875 1.99135004 18.19741469 +H 8.33824946 1.40060243 19.65539779 +H 5.75000664 1.35692562 19.64049914 +H 5.51520581 3.08084436 19.34277362 +H 4.9070819 1.91897065 18.16994296 +H 7.03148866 2.90607406 17.28222055 +N 7.07348935 0.01003201 16.63428112 +C 7.07616868 -1.01964496 17.70436923 +H 6.17735685 -0.91253767 18.32022302 +H 7.08407469 -2.02028164 17.26437231 +H 7.96897756 -0.90074339 18.32660614 +H 7.0661283 1.02923829 17.22225588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2244, +label = "NN[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06347e-18,'m^2/(molecule*s)'), n=2.03803, Ea=(6.24617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00235, dn = +|- 0.000302705, dEa = +|- 0.00190643 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,D} +8 *2 N u0 p1 c0 {7,D} {9,S} {10,vdW} +9 *3 H u0 p0 c0 {8,S} +10 *1 X u0 p0 c0 {8,vdW} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {9,S} {10,vdW} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01359658 1.66583865 12.59453455 +Pt 2.81470833 1.64516707 12.57157585 +Pt 5.65473296 1.66136856 12.6112665 +Pt 1.40699845 4.1070126 12.58486852 +Pt 4.25740325 4.12677064 12.62029985 +Pt 7.06865905 4.07628954 12.70776055 +Pt 2.81536966 6.56972949 12.59751455 +Pt 5.68704418 6.52052327 12.60694695 +Pt 8.50959123 6.56433853 12.62841593 +Pt 0.03139455 0.02444665 14.8431103 +Pt 2.82637347 0.0666824 14.93644202 +Pt 5.63982542 0.0891246 15.02374004 +Pt 1.40309659 2.50861121 14.9113928 +Pt 4.16578288 2.52318209 14.87865787 +Pt 7.05319614 2.52874996 15.03491083 +Pt 2.78672557 4.96816563 14.90678482 +Pt 5.62438166 4.97540985 15.13218989 +Pt 8.48952686 4.97617675 14.94494288 +N 4.47362987 5.49193894 17.85707639 +N 5.5648146 4.96446661 17.25151042 +H 4.3591211 6.50570076 17.89218261 +H 3.61725055 4.9931978 17.63937244 +H 6.35200224 5.56865158 17.50068295 +O 7.41466856 1.15973212 17.64663275 +N 6.61340674 1.64349599 16.81261682 +H 5.7373791 1.9969369 17.23460169 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2245, +label = "NC=[Pt] + OC#[Pt] <=> NC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96899e-16,'m^2/(molecule*s)'), n=2.58982, Ea=(96.1802,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01221, dn = +|- 0.00156405, dEa = +|- 0.00985034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {10,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00372449 1.63961894 12.62798446 +Pt 2.85070884 1.62132616 12.61115323 +Pt 5.70133207 1.64278146 12.63533178 +Pt 1.42156116 4.08772105 12.59419589 +Pt 4.26166481 4.08558093 12.593971 +Pt 7.09363871 4.05576505 12.65335184 +Pt 2.84357985 6.54260247 12.59314553 +Pt 5.68915747 6.53662552 12.61380639 +Pt 8.47485799 6.55177401 12.6233148 +Pt 0.001806 -0.0548786 14.94025483 +Pt 2.88042471 -0.0075448 15.17846215 +Pt 5.67306083 -0.0205009 14.91765675 +Pt 1.48199657 2.51175142 14.93500277 +Pt 4.31092571 2.46001745 14.91510141 +Pt 7.10630347 2.46047061 15.19121458 +Pt 2.86234938 4.903462 14.91538919 +Pt 5.69210006 4.8792639 14.92977184 +Pt 8.52425322 4.92903221 14.93106183 +N 6.23172615 1.80015941 17.96141875 +C 7.18547405 2.44576146 17.25703364 +H 5.74175194 2.2314232 18.73420955 +H 5.87326415 0.91092398 17.63491142 +H 7.42181286 3.4097327 17.71441031 +O 1.00243841 1.08675269 17.39830586 +C 1.34314563 0.89471971 16.1698239 +H -0.01502751 1.65891579 17.33465611 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2246, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> [Pt]C=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.96345e-19,'m^2/(molecule*s)'), n=1.70771, Ea=(45.4646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02076, dn = +|- 0.00264779, dEa = +|- 0.0166757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03284833 1.63695157 12.60242957 +Pt 2.84590109 1.60943259 12.62514357 +Pt 5.65515492 1.62590973 12.60928149 +Pt 1.451065 4.13259645 12.59360513 +Pt 4.25764521 4.0804315 12.61547114 +Pt 7.09171891 4.08480857 12.60761866 +Pt 2.84381689 6.54660195 12.65573809 +Pt 5.66696442 6.52608459 12.65716046 +Pt 8.45296105 6.56743663 12.65603651 +Pt 0.02336534 0.06860599 15.01825045 +Pt 2.79929437 -0.04978139 15.27660355 +Pt 5.65444549 -0.04283116 14.94492337 +Pt 1.39991154 2.50029203 14.81975465 +Pt 4.18407093 2.31599515 14.98167916 +Pt 7.0688904 2.39302465 15.04024343 +Pt 2.82644376 4.88207329 15.05424598 +Pt 5.77131908 4.88466985 14.98784151 +Pt 8.56630614 4.90960194 14.8988048 +C 4.7666691 3.24025141 16.82452871 +C 6.20527059 3.45556618 16.5206603 +C 4.24072952 4.55819232 16.41008229 +H 4.41445571 2.6988214 17.70525237 +H 6.89056512 3.75471104 17.31752008 +C 1.01007703 -0.75490819 17.78269049 +C 0.11822045 -0.24479145 18.89485992 +C 1.30688457 0.16602016 16.69535653 +H 1.822589 -1.41044546 18.10083734 +H 0.26403865 -1.8171376 17.20136344 +H -0.21018136 -1.06104816 19.54284243 +H -0.76491126 0.25433544 18.48768168 +H 0.66015822 0.47559235 19.52011592 +H 1.23388327 1.20916483 17.03844547 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2247, +label = "OCO[Pt] + CO[Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.19117e-20,'m^2/(molecule*s)'), n=2.61263, Ea=(20.4774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01654, dn = +|- 0.00211407, dEa = +|- 0.0133144 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *6 X u0 p0 c0 {1,S} +8 *1 O u0 p2 c0 {9,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {8,S} {12,S} {13,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {6,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04568954 1.64466325 12.67640154 +Pt 2.79622675 1.66342216 12.57829691 +Pt 5.64037867 1.66858516 12.61077941 +Pt 1.38742792 4.11443239 12.5799848 +Pt 4.21669434 4.11833086 12.58141705 +Pt 7.05559239 4.08541072 12.61426182 +Pt 2.81996865 6.5782962 12.62731807 +Pt 5.62752982 6.57746499 12.59434255 +Pt 8.46559188 6.56232956 12.56628506 +Pt -0.07232907 0.09183353 15.06083051 +Pt 2.78742917 0.0709917 14.89617298 +Pt 5.57364018 0.0508386 14.88938757 +Pt 1.37702002 2.54356473 14.91505847 +Pt 4.1605082 2.52193722 14.89690169 +Pt 7.00040054 2.57449397 15.01174276 +Pt 2.76242445 4.95655028 14.9081581 +Pt 5.59795209 4.98547351 14.87623929 +Pt 8.44722707 4.99561574 14.91251274 +O 8.18856814 3.93865843 18.21175702 +O 6.77767235 2.35991584 17.12108466 +C 6.88197067 3.46910345 18.02749377 +H 6.53752494 3.11632456 19.00330235 +H 6.20698754 4.24443217 17.64109919 +H 8.4670782 4.40819193 17.40165955 +O 0.2163633 -0.18694355 17.10788893 +C -0.72658914 0.1465299 17.99358096 +H -0.30206343 0.37001263 18.98029643 +H -1.63189353 -0.48046058 17.99911726 +H -1.21387683 1.28364127 17.64843713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2248, +label = "NC=[Pt] + O=[Pt] <=> NC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.6294e-12,'m^2/(molecule*s)'), n=1.0847, Ea=(59.4061,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01655, dn = +|- 0.00211456, dEa = +|- 0.0133175 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {8,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01114696 1.61905634 12.63148044 +Pt 2.83157409 1.61836664 12.57889103 +Pt 5.68028847 1.62229092 12.63245487 +Pt 1.40907987 4.06887624 12.58542487 +Pt 4.25574317 4.0698518 12.58404952 +Pt 7.08146292 4.06119742 12.60981795 +Pt 2.83232814 6.52382303 12.60059084 +Pt 5.63824715 6.54813325 12.64466775 +Pt 8.52270873 6.54891181 12.64601348 +Pt 0.03944418 -0.11855113 15.0099565 +Pt 2.83500259 -0.04186629 14.93702516 +Pt 5.63299004 -0.10342457 15.01204163 +Pt 1.43226811 2.39101832 14.90393622 +Pt 4.23514262 2.39337554 14.89958913 +Pt 7.08437069 2.52233464 15.03578023 +Pt 2.8335187 4.78756792 14.88654565 +Pt 5.66714249 4.86105666 14.92943339 +Pt 8.49994916 4.86455197 14.93461035 +N 6.1449294 2.37238637 17.81448854 +C 7.13259304 2.10611384 16.97069422 +H 6.21935103 2.12429052 18.79189205 +H 5.22838681 2.62587939 17.46638831 +H 8.08652938 1.89500808 17.44276822 +O 7.08465433 0.08139231 16.46246469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2249, +label = "CCC=[Pt] + OC=[Pt] <=> CCC=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5207e-17,'m^2/(molecule*s)'), n=1.88812, Ea=(106.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00667, dn = +|- 0.000856999, dEa = +|- 0.00539736 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *4 X u0 p0 c0 {12,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {12,S} +6 *3 C u0 p0 c0 {2,S} {5,D} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01450414 1.65889002 12.64006554 +Pt 2.82985489 1.63528776 12.56683267 +Pt 5.69031941 1.65174978 12.62867219 +Pt 1.43147375 4.09110436 12.58403379 +Pt 4.27426582 4.10167733 12.62692546 +Pt 7.07064318 4.09209127 12.66052911 +Pt 2.84338393 6.545384 12.59569931 +Pt 5.67226843 6.51781015 12.6391968 +Pt 8.5055337 6.54889992 12.57862557 +Pt 0.02307825 0.01004298 14.91861966 +Pt 2.8646854 0.03051602 14.91157891 +Pt 5.67756242 -0.00038781 14.92447057 +Pt 1.45873323 2.46287643 14.92468266 +Pt 4.22735494 2.4423128 14.88389983 +Pt 7.12630055 2.45468669 15.12741468 +Pt 2.8420088 4.91492512 14.92119087 +Pt 5.68863698 4.93893973 15.16249119 +Pt 8.54793684 4.9347091 14.88626051 +C 6.43775231 5.41125421 18.11182341 +C 5.57814076 6.60869542 18.58518824 +C 5.72328063 4.59126498 17.08053338 +H 7.40121457 5.7726296 17.74236335 +H 6.62733726 4.77186449 18.98588173 +H 4.59741273 6.27567746 18.93350945 +H 5.4296628 7.32147315 17.7715286 +H 6.08341621 7.11420737 19.41173938 +H 4.85710464 4.04378735 17.45841922 +O 6.28827214 1.8115424 17.84933963 +C 6.96775325 2.65676368 17.06333299 +H 7.75292729 3.15112763 17.63414958 +H 5.68390313 1.27284592 17.29266314 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2250, +label = "O=C=C[Pt] + vacantX <=> [Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40324e-07,'m^2/(molecule*s)'), n=0.624224, Ea=(116.518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04845, dn = +|- 0.00609533, dEa = +|- 0.0383882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 *2 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *3 X u0 p0 c0 {2,D} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0255759 1.630442 12.63235223 +Pt 2.82327887 1.6200179 12.56138695 +Pt 5.67537563 1.62659633 12.61346488 +Pt 1.39536253 4.08383398 12.626286 +Pt 4.24944625 4.08372023 12.60608352 +Pt 7.07361298 4.0746146 12.62449781 +Pt 2.82914454 6.52401911 12.58600827 +Pt 5.65132856 6.51317393 12.61362844 +Pt 8.49396601 6.50688285 12.61956887 +Pt 0.00556354 -0.0357662 14.91794878 +Pt 2.8234311 0.01335356 14.91050198 +Pt 5.66586659 -0.0277948 14.90199927 +Pt 1.45462943 2.40472916 14.92253156 +Pt 4.20302512 2.40886625 14.89473221 +Pt 7.09273115 2.34265724 15.0819963 +Pt 2.8448652 4.8757943 14.91806986 +Pt 5.6119174 4.91039056 15.02554459 +Pt 8.58562271 4.92857136 15.08478245 +O 8.27654568 5.03285079 18.13266082 +C 6.95440574 4.0586784 16.2203546 +C 7.90476837 4.70730769 17.05543417 +H 6.85591759 2.61368402 16.69455113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2251, +label = "CCC=[Pt] + O=CO[Pt] <=> CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54246e-16,'m^2/(molecule*s)'), n=1.69336, Ea=(119.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03444, dn = +|- 0.004362, dEa = +|- 0.0274718 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03934967 1.62392807 12.63896232 +Pt 2.81937054 1.62031047 12.57623087 +Pt 5.66651056 1.6372168 12.62474688 +Pt 1.41696552 4.06894462 12.57931786 +Pt 4.25702375 4.07241356 12.62992887 +Pt 7.06379129 4.07002243 12.61940598 +Pt 2.83214078 6.52386698 12.58564814 +Pt 5.64627666 6.49612768 12.64260454 +Pt 8.48382815 6.53471912 12.57756108 +Pt -0.01653997 -0.03571178 14.959918 +Pt 2.7828194 -0.06582957 14.92030663 +Pt 5.67572296 -0.03466047 14.8887483 +Pt 1.36643187 2.40982333 14.91779569 +Pt 4.11551992 2.347413 14.89041624 +Pt 7.10384094 2.44493962 15.13004823 +Pt 2.82920277 4.88419348 14.91464862 +Pt 5.67571897 4.86628789 15.13212467 +Pt 8.55220847 4.91331588 14.87055593 +C 7.27343493 4.22632527 17.76718936 +C 6.34712386 4.94442775 18.77009542 +C 6.5211336 3.73557454 16.56218055 +H 8.08774015 4.90640083 17.47893194 +H 7.74740633 3.35563696 18.24163099 +H 5.55947291 4.27891038 19.1307524 +H 5.88180172 5.81294457 18.30235126 +H 6.93056143 5.28779035 19.62541064 +H 5.41657331 3.00478695 17.0330249 +O 4.39709978 2.39381007 17.20655664 +O 3.67780352 0.37037187 17.91942649 +C 4.40305426 1.34023614 18.03368959 +H 5.13348387 1.44626758 18.85410948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2252, +label = "C=C(O)[Pt] + [Pt] <=> C=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44564e-11,'m^2/(molecule*s)'), n=0.8535, Ea=(70.9605,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00932, dn = +|- 0.00119539, dEa = +|- 0.00752853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01312172 1.66868514 12.62982341 +Pt 2.83143236 1.66097613 12.57931599 +Pt 5.67231109 1.67087406 12.62097429 +Pt 1.41447208 4.12171476 12.58993906 +Pt 4.244714 4.12017819 12.59269427 +Pt 7.0692034 4.08001005 12.66186524 +Pt 2.83576975 6.57530109 12.59965359 +Pt 5.65275119 6.57222941 12.60166469 +Pt 8.48136083 6.56339595 12.57725964 +Pt -0.00591043 0.07347173 14.98212328 +Pt 2.81692426 0.08119945 14.93098999 +Pt 5.62553151 0.04474649 14.89225015 +Pt 1.44827385 2.53582602 14.89324767 +Pt 4.21972754 2.53129702 14.90469336 +Pt 7.064805 2.57840723 15.10678452 +Pt 2.82512135 4.98586231 14.9264021 +Pt 5.63436812 5.0137747 14.92781529 +Pt 8.49651574 5.0108909 14.91081723 +O 8.15529821 3.25944091 17.69905876 +C 6.05989072 2.11850962 17.97638194 +C 7.091601 2.53958256 17.21463281 +H 5.28218671 1.48867713 17.57233782 +H 5.99923249 2.39488349 19.02549592 +H 8.06031028 3.36535083 18.66100003 +H 7.54194864 1.45216946 16.34492366 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2253, +label = "CC(C)=[Pt] + ON=[Pt] <=> ON[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.1748e-11,'m^2/(molecule*s)'), n=1.83273, Ea=(138.104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03656, dn = +|- 0.00462677, dEa = +|- 0.0291393 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00108227 1.66445505 12.66487717 +Pt 2.84953358 1.64424386 12.60037074 +Pt 5.70032627 1.65819357 12.60043173 +Pt 1.4282799 4.0620982 12.63459854 +Pt 4.28523955 4.10754395 12.60072894 +Pt 7.09589529 4.0977074 12.64526902 +Pt 2.83701282 6.54210121 12.55553648 +Pt 5.687798 6.52292013 12.66387517 +Pt 8.480306 6.56108792 12.63442857 +Pt 0.0094898 0.0049579 14.90009104 +Pt 2.9059296 0.04703263 15.04091294 +Pt 5.75112306 0.02811475 14.89785907 +Pt 1.49324168 2.49357368 15.04098826 +Pt 4.40411303 2.54214805 14.88877838 +Pt 7.16934762 2.53393173 15.16004049 +Pt 2.89967726 4.96633145 14.89730843 +Pt 5.77856164 4.94380689 15.16083333 +Pt 8.61173144 4.9721088 14.91570712 +C 6.98946371 4.03658515 17.84700821 +C 4.89340569 2.82584864 17.09354722 +C 6.15920487 3.55750908 16.66942341 +H 6.3892179 4.713337 18.46769796 +H 7.89605891 4.55954785 17.54152779 +H 7.27470571 3.17743902 18.46737034 +H 4.25609191 3.4983761 17.67940224 +H 5.15950186 1.93880712 17.68045677 +H 3.72936498 2.15267414 16.59981897 +O 1.69012755 0.97616057 17.641205 +N 2.42620139 1.40139282 16.53282129 +H 0.89427324 0.51607104 17.28023792 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2254, +label = "OC#[Pt] + O=[Pt] <=> O[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.84578e-09,'m^2/(molecule*s)'), n=1.05984, Ea=(79.5295,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04999, dn = +|- 0.00628434, dEa = +|- 0.0395786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 *4 O u0 p2 c0 {6,D} +6 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 O u0 p2 c0 {5,S} {6,S} +5 *3 H u0 p0 c0 {4,S} +6 *6 X u0 p0 c0 {4,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04753427 1.65433012 12.60871862 +Pt 2.80582945 1.60907171 12.62598795 +Pt 5.64763077 1.65371876 12.61985796 +Pt 1.39187423 4.09318253 12.57256303 +Pt 4.24381974 4.10637727 12.6509286 +Pt 7.04029782 4.09187531 12.61246702 +Pt 2.79111815 6.549573 12.58711033 +Pt 5.63264363 6.55146391 12.60712979 +Pt 8.45490279 6.55182868 12.62132867 +Pt -0.15292664 0.05799619 14.89356233 +Pt 2.73929862 0.10737926 15.06331981 +Pt 5.56731566 0.02832601 14.93181624 +Pt 1.35387504 2.48923531 14.91115145 +Pt 4.13718854 2.46457864 14.91623419 +Pt 6.98055448 2.42285829 15.1152578 +Pt 2.7193896 4.9285659 14.92280906 +Pt 5.50255192 4.95366914 15.05432936 +Pt 8.4485032 4.90907901 14.93347542 +O 7.04232596 4.39012359 17.43128391 +C 7.07417994 4.07358433 16.1778746 +H 6.67462409 5.3885366 17.38077293 +O 5.99782709 6.44907369 16.51777075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2255, +label = "C=C=C[Pt] + [Pt]N=O <=> C=C=C=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4708e-14,'m^2/(molecule*s)'), n=2.00779, Ea=(105.809,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02573, dn = +|- 0.00327331, dEa = +|- 0.0206152 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00533263 1.63868179 12.60004828 +Pt 2.87952381 1.61642216 12.68718194 +Pt 5.66655086 1.62614503 12.61299999 +Pt 1.38860068 4.10147587 12.62261373 +Pt 4.24095854 4.0765362 12.60377282 +Pt 7.08210808 4.07240263 12.60761426 +Pt 2.83227211 6.53009438 12.56128765 +Pt 5.68557588 6.55364389 12.60791115 +Pt 8.47450888 6.52562561 12.65571147 +Pt -0.00431017 -0.02996976 14.88718932 +Pt 2.86391095 0.09935013 15.11290428 +Pt 5.69050566 -0.06252097 14.88389869 +Pt 1.46995141 2.4602862 14.92778691 +Pt 4.27241553 2.49695077 15.08252447 +Pt 7.19364447 2.28776268 14.96519466 +Pt 2.81230267 4.9045856 14.9126722 +Pt 5.62739773 4.99891172 14.88689434 +Pt 8.52868089 4.82439582 15.09314327 +C 5.04373376 2.7118221 17.08624421 +C 6.25715039 3.21798994 16.50864856 +C 6.97408182 4.38204578 16.31770881 +H 5.0990246 1.7139929 17.50878078 +H 4.44613762 3.41163839 17.66767734 +H 7.07318774 6.12749586 17.3136164 +O 6.92737159 7.95132237 17.98248738 +N 7.04666559 7.15811481 17.0592365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2256, +label = "O=CO[Pt] + vacantX <=> O=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21325e-13,'m^2/(molecule*s)'), n=1.57924, Ea=(59.4223,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02461, dn = +|- 0.00313245, dEa = +|- 0.0197281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01442164 1.63899883 12.61158096 +Pt 2.83350806 1.62959195 12.57625191 +Pt 5.67892638 1.64297168 12.63324308 +Pt 1.40427116 4.09267021 12.60156483 +Pt 4.23636929 4.08531095 12.58617332 +Pt 7.07393322 4.08402736 12.59940289 +Pt 2.82502426 6.53915041 12.59925811 +Pt 5.65865278 6.54599948 12.58179537 +Pt 8.49252737 6.52362679 12.61658355 +Pt -0.01031384 -0.01067487 14.91764315 +Pt 2.81055784 0.01280215 14.92439383 +Pt 5.64419613 -0.0038635 14.93599782 +Pt 1.43837103 2.4377046 14.88709306 +Pt 4.21414698 2.45497405 14.92225913 +Pt 7.05159416 2.44678341 14.9773053 +Pt 2.82457632 4.9087322 14.92376667 +Pt 5.61852282 4.92565046 14.88507385 +Pt 8.48534171 4.92615621 14.96300233 +O 7.2433055 2.72915741 17.13702587 +O 8.06750822 4.18051076 18.70626994 +C 7.82487849 3.74714885 17.61127723 +H 8.27720806 4.52220024 16.6899054 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2257, +label = "OC[Pt] + O=CO[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60377e-16,'m^2/(molecule*s)'), n=1.71686, Ea=(123.605,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03001, dn = +|- 0.00380949, dEa = +|- 0.0239921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00299061 1.63755482 12.57347151 +Pt 2.82607225 1.63108874 12.5783731 +Pt 5.66113763 1.63376047 12.57977204 +Pt 1.42655122 4.08984188 12.60925868 +Pt 4.25169595 4.09979541 12.64229979 +Pt 7.04515604 4.09455267 12.6446577 +Pt 2.8291336 6.52565416 12.60293834 +Pt 5.65689254 6.51578291 12.62196141 +Pt 8.48832909 6.53096156 12.58666 +Pt 0.00416011 0.00244837 14.89879829 +Pt 2.83461711 -0.00346685 14.90814301 +Pt 5.64833884 -0.0028405 14.90059772 +Pt 1.40471336 2.41154325 14.91551411 +Pt 4.24479107 2.41397353 14.8958336 +Pt 7.08875136 2.40416292 14.92151796 +Pt 2.78830581 4.87847782 14.96376005 +Pt 5.71205587 4.87009599 15.14004684 +Pt 8.4908875 4.88440759 14.91297117 +O 6.35648404 5.79169875 17.90180793 +C 5.7530401 4.81445463 17.19048284 +H 6.07804806 3.85796612 17.60919331 +H 4.36443996 4.90377459 17.22126561 +H 6.04948848 6.66686652 17.60108838 +O 3.1376049 4.89642947 17.21475847 +O 3.16893458 6.37188904 18.9370054 +C 2.56147582 5.76687694 18.08365151 +H 1.47445434 5.84102559 17.91422261 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2258, +label = "OC#[Pt] + N=[Pt] <=> N#[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32364e-07,'m^2/(molecule*s)'), n=0.488057, Ea=(239.408,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00721, dn = +|- 0.000925228, dEa = +|- 0.00582706 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {2,T} +5 *3 N u0 p1 c0 {6,S} {7,D} +6 *4 H u0 p0 c0 {5,S} +7 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 N u0 p1 c0 {7,T} +7 *5 X u0 p0 c0 {6,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00177161 1.63361465 12.60575115 +Pt 2.84945266 1.62360044 12.60757589 +Pt 5.70154356 1.64575697 12.64948313 +Pt 1.41301724 4.08425401 12.60508451 +Pt 4.25498152 4.08174885 12.59382908 +Pt 7.08783834 4.0477947 12.64885408 +Pt 2.83243092 6.54162021 12.60556349 +Pt 5.68090573 6.52866007 12.60868747 +Pt 8.46313696 6.55626586 12.62973416 +Pt -0.06416602 -0.07741308 14.91135156 +Pt 2.85920062 -0.01605236 15.15139415 +Pt 5.62673667 -0.01551865 14.933835 +Pt 1.45309833 2.54726838 14.90774147 +Pt 4.2810452 2.45781224 14.92384481 +Pt 7.0726091 2.45698348 15.2350881 +Pt 2.83488451 4.90249587 14.90475064 +Pt 5.67325044 4.87193625 14.92322424 +Pt 8.4899071 4.9442849 14.93285645 +O 6.9894758 2.52821362 18.06927926 +C 7.67876667 2.12227917 17.02939167 +H 7.43140932 2.27381727 18.9010345 +N 9.75430769 0.90913255 16.06313745 +H 9.01062149 1.34663707 16.91792109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2259, +label = "CC(O)=[Pt] + ON[Pt] <=> ON=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.31079e-14,'m^2/(molecule*s)'), n=1.41245, Ea=(45.6775,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05705, dn = +|- 0.00714758, dEa = +|- 0.0450153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *3 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04259524 1.63284204 12.66060277 +Pt 2.81014691 1.64160652 12.58245133 +Pt 5.65506566 1.6558161 12.63453963 +Pt 1.38969241 4.09702299 12.57796508 +Pt 4.22243467 4.09917857 12.59151949 +Pt 7.05385698 4.06794566 12.62550577 +Pt 2.8270442 6.5611344 12.64057332 +Pt 5.62382234 6.56044429 12.63185502 +Pt 8.47070498 6.54732746 12.5681573 +Pt -0.07969195 0.04333359 15.08891675 +Pt 2.78527772 0.03230971 14.93185391 +Pt 5.56571599 0.0167237 14.90398901 +Pt 1.3753991 2.49226253 14.89568433 +Pt 4.17382664 2.47564747 14.91095669 +Pt 6.99990645 2.51362054 15.16132905 +Pt 2.75995471 4.90844231 14.91247857 +Pt 5.60843654 4.92131391 14.90665279 +Pt 8.43712684 4.95171708 14.90223995 +O 8.07334129 3.25758353 17.79737677 +C 5.8941417 2.40396865 18.07407514 +C 7.14412713 2.43465269 17.22313651 +H 5.3579147 3.35311678 17.97403776 +H 5.23612981 1.59213858 17.76695025 +H 6.17373386 2.27195417 19.12427093 +H 8.85295989 3.33100687 17.20812419 +O 9.47524876 0.28621675 17.72705683 +N 8.31393203 0.10136957 17.06305146 +H 7.60159225 1.26787935 17.22857045 +H 10.22647125 0.30026605 17.06253988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2260, +label = "CC(O)[Pt] + O=C=C[Pt] <=> CC(O)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40571e-13,'m^2/(molecule*s)'), n=1.57387, Ea=(109.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.00150565, dEa = +|- 0.00948256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02126368 1.62822973 12.6470684 +Pt 2.81185502 1.6385675 12.61816977 +Pt 5.6792729 1.64071583 12.63416985 +Pt 1.41270553 4.04809341 12.63553376 +Pt 4.2408569 4.08069428 12.58824997 +Pt 7.07880214 4.06083024 12.61789745 +Pt 2.84399342 6.53859882 12.6206963 +Pt 5.65293681 6.54330875 12.60308597 +Pt 8.4900106 6.53670524 12.57879537 +Pt -0.00414356 -0.04506824 15.04573048 +Pt 2.85800989 -0.01951825 14.93617703 +Pt 5.65052351 -0.02044076 14.91556986 +Pt 1.40757586 2.4675639 15.03714551 +Pt 4.23990002 2.44750503 14.91298428 +Pt 7.01583508 2.46009435 15.13801218 +Pt 2.82608446 4.90787003 14.92829233 +Pt 5.64959098 4.88573852 14.88387986 +Pt 8.49465357 4.92545605 14.91227768 +O 7.03371988 3.81113627 17.76393773 +C 6.39759278 1.56784641 18.06008235 +C 7.16068509 2.56407417 17.21968852 +H 5.33154574 1.80895312 18.01406426 +H 6.72770946 1.64457927 19.10168188 +H 6.54338176 0.54823324 17.71145858 +H 8.34295456 2.25454787 17.20376336 +H 7.45869193 4.47196826 17.17574826 +O 0.72546738 -0.45136646 17.8372244 +C 1.24834229 1.70912819 16.85429021 +C 0.76947965 0.3158958 16.90026767 +H 1.84424752 2.0762133 17.69539707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2261, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04584e-13,'m^2/(molecule*s)'), n=1.71962, Ea=(140.112,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01624, dn = +|- 0.00207548, dEa = +|- 0.0130713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02496206 1.60199207 12.65292757 +Pt 2.83677451 1.6425664 12.58456163 +Pt 5.66369913 1.66391113 12.56761062 +Pt 1.46688091 4.09783384 12.65280329 +Pt 4.25244828 4.11668739 12.64109765 +Pt 7.0777851 4.09298059 12.59884281 +Pt 2.83269908 6.54877139 12.59663909 +Pt 5.65056115 6.53125823 12.64796271 +Pt 8.47762192 6.53585542 12.56936245 +Pt -0.0506309 0.05246436 15.05083857 +Pt 2.80728366 0.0308827 14.91452526 +Pt 5.56387569 0.07588633 14.83259685 +Pt 1.42723001 2.46498927 14.9610767 +Pt 4.22434513 2.48963767 14.90705727 +Pt 7.10619646 2.43802391 14.91523191 +Pt 2.77848327 4.95674949 15.05658292 +Pt 5.8372352 4.82035477 15.00827181 +Pt 8.53552133 4.91079871 14.90833381 +O 6.72327562 5.51731519 17.76891564 +C 5.74861202 4.8663828 17.06861252 +H 5.56417163 3.90923697 17.56340098 +H 4.67817221 5.51171596 16.95397583 +H 6.95108766 6.34283287 17.29178675 +N 3.53152419 6.15974584 16.54240383 +C 2.74407753 6.63383448 17.68224224 +H 3.36934145 7.29370694 18.29358668 +H 1.85543197 7.18948818 17.35910388 +H 2.4243646 5.7744324 18.27992141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2262, +label = "OC=[Pt] + N[Pt] <=> N=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09496e-13,'m^2/(molecule*s)'), n=1.56442, Ea=(138.438,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02075, dn = +|- 0.00264645, dEa = +|- 0.0166673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 *3 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00433571 1.64253943 12.58288501 +Pt 2.81416807 1.6128176 12.6406753 +Pt 5.66162206 1.65717639 12.57847523 +Pt 1.37924428 4.09681782 12.64072711 +Pt 4.2584213 4.1010247 12.60642624 +Pt 7.0732508 4.11185374 12.63882704 +Pt 2.84362637 6.54074141 12.57922713 +Pt 5.67603265 6.53380869 12.64727161 +Pt 8.49691266 6.54822664 12.59589597 +Pt 0.02301107 0.03368377 14.91488035 +Pt 2.88272859 0.07888175 15.01314837 +Pt 5.75605998 0.07274512 14.87073869 +Pt 1.41594595 2.46875643 14.94315153 +Pt 4.23620185 2.45487092 14.92314728 +Pt 7.10078312 2.48534424 14.91099422 +Pt 2.8085786 4.91835546 14.9172869 +Pt 5.51122512 4.83920371 15.04051699 +Pt 8.56197275 4.9312592 15.01196657 +O 4.67330778 5.54185946 17.81538584 +C 5.64502096 4.90337131 17.10711846 +H 5.83406578 3.94234991 17.59261082 +H 4.45523226 6.38550316 17.36923507 +N 7.83659626 6.17300006 16.471384 +H 8.53902146 6.56402543 17.11103083 +H 6.73768385 5.56449338 16.9864788 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2263, +label = "OC[Pt] + O=C=C[Pt] <=> OC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.91016e-14,'m^2/(molecule*s)'), n=1.59386, Ea=(118.918,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158787, dEa = +|- 0.0100004 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0045614 1.6205764 12.6035225 +Pt 2.82459909 1.6344697 12.58460919 +Pt 5.6560864 1.63669254 12.58620402 +Pt 1.44124667 4.10150262 12.63169735 +Pt 4.23884975 4.1053055 12.6480353 +Pt 7.0549234 4.10564317 12.60853808 +Pt 2.83620765 6.54388854 12.62145637 +Pt 5.64369839 6.53421588 12.66411178 +Pt 8.48839625 6.54296272 12.59119258 +Pt 0.00201478 0.03209228 15.07190415 +Pt 2.83641036 0.0125308 14.92323316 +Pt 5.63667697 0.01653961 14.92098366 +Pt 1.41073256 2.44375586 14.92607092 +Pt 4.2368383 2.43881744 14.90077119 +Pt 7.08695715 2.45250304 14.89065744 +Pt 2.83190407 4.90430573 15.05171132 +Pt 5.71335123 4.87215019 15.09855852 +Pt 8.49452835 4.8966752 14.90438418 +O 6.37687307 5.62197497 17.8881798 +C 5.59874944 4.78988033 17.14198194 +H 5.64203797 3.78737528 17.57751229 +H 4.404997 5.09048415 17.22278242 +H 6.48114196 6.47890088 17.43094344 +O 3.6375955 7.74179094 17.89722229 +C 3.02872897 5.618559 16.88094006 +C 3.54977652 7.00541975 16.9414463 +H 2.41776085 5.26378304 17.71607714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2264, +label = "CCC[Pt] + O=C=C=[Pt] <=> CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54111e-09,'m^2/(molecule*s)'), n=-0.130168, Ea=(228.879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0426, dn = +|- 0.00537497, dEa = +|- 0.0338514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00843448 1.60683312 12.63299735 +Pt 2.83738449 1.63524096 12.58091977 +Pt 5.67087462 1.6371418 12.5908251 +Pt 1.41914964 4.08244325 12.57254217 +Pt 4.2664375 4.09456054 12.62405169 +Pt 7.06186992 4.10272857 12.63156316 +Pt 2.8439638 6.54142545 12.61206811 +Pt 5.65040902 6.52755169 12.67066217 +Pt 8.49826743 6.54080613 12.58109816 +Pt 0.02514105 0.03111262 15.04194021 +Pt 2.88087702 0.01648183 14.90065161 +Pt 5.66436533 0.00467253 14.90708567 +Pt 1.45680691 2.48077044 14.91469751 +Pt 4.26459635 2.44738881 14.91429055 +Pt 7.09720414 2.47551154 14.9094376 +Pt 2.83328854 4.89198944 14.89919554 +Pt 5.71357494 4.89415258 15.13617044 +Pt 8.53802004 4.90884745 14.90773172 +C 6.80507596 5.10079335 18.02757618 +C 6.45246327 5.27810243 19.51359237 +C 5.5764826 4.96889065 17.15799126 +H 7.43403962 5.92884708 17.68669303 +H 7.39961428 4.1839742 17.89443486 +H 5.88689767 6.19917475 19.67486739 +H 7.3641778 5.33577788 20.11165036 +H 5.85544438 4.43961064 19.88010179 +H 4.85099561 4.23548417 17.52700746 +H 4.97157478 6.0629078 17.25675151 +O -1.84713826 -0.17290117 18.75114438 +C -1.09885056 -0.22380262 17.83978989 +C -0.08241413 -0.14663798 16.98349413 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2265, +label = "CC=C[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1923e-07,'m^2/(molecule*s)'), n=0.816348, Ea=(237.717,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04641, dn = +|- 0.00584485, dEa = +|- 0.0368107 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01795296 1.63509858 12.55679862 +Pt 2.85511714 1.63047778 12.63898443 +Pt 5.63491694 1.59937154 12.69148763 +Pt 1.37124833 4.06595482 12.55852628 +Pt 4.22687794 4.06583092 12.63441435 +Pt 7.0166955 4.08958658 12.64446369 +Pt 2.83016949 6.53704172 12.59237759 +Pt 5.68107523 6.51359379 12.61883084 +Pt 8.51513458 6.54190033 12.64185996 +Pt 0.081072 0.04177185 14.86131971 +Pt 2.88306898 0.00614636 14.94347901 +Pt 5.80251512 -0.00267544 15.17261377 +Pt 1.40181571 2.40189615 14.89722019 +Pt 4.28503252 2.45174036 15.15114081 +Pt 7.09591437 2.43693183 14.91859394 +Pt 2.68496733 4.80730731 14.85081839 +Pt 5.58518583 4.94061345 15.15481789 +Pt 8.40723632 4.87003997 14.91921829 +C 3.40795777 2.6724316 18.07284364 +C 4.47492547 3.21798032 17.13091046 +C 4.71371015 4.67311181 16.9378864 +H 2.39597129 2.85532378 17.71085225 +H 3.53976699 1.59605435 18.1870879 +H 3.52068996 3.13799135 19.06135817 +H 5.45103471 2.80432216 17.42809185 +H 5.15362932 5.28026366 17.73921747 +O 9.08607892 6.50099835 18.18869752 +C 9.84525335 5.67013092 17.70696077 +C 10.63831365 5.91054695 16.46813165 +H 10.02459467 4.70240777 18.2050323 +H 11.89319524 5.48011948 16.88007303 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2266, +label = "O=CC=[Pt] + CN=[Pt] <=> CN[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96355e-08,'m^2/(molecule*s)'), n=0.955491, Ea=(156.559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05842, dn = +|- 0.00731451, dEa = +|- 0.0460666 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04223951 1.64824818 12.64112727 +Pt 2.80130248 1.61932177 12.58532981 +Pt 5.64887294 1.64087224 12.61702565 +Pt 1.41972051 4.08324472 12.56933713 +Pt 4.24648141 4.15189475 12.55738796 +Pt 7.05346738 4.08667953 12.61202524 +Pt 2.8020693 6.58692359 12.65591558 +Pt 5.69119436 6.54504559 12.73880488 +Pt 8.48241746 6.55027831 12.60513754 +Pt 0.01617719 0.00665436 14.97424272 +Pt 2.85198436 -0.02523407 15.12892668 +Pt 5.703608 -0.06086952 15.02214953 +Pt 1.39826367 2.43261278 14.91753674 +Pt 4.1392138 2.58961741 14.78443159 +Pt 7.05982646 2.44256382 15.06700731 +Pt 2.82245768 4.93497152 14.91531477 +Pt 5.67868115 4.90577133 15.11289636 +Pt 8.52738104 4.84574733 14.84829948 +O 4.21644223 3.30556202 18.06808977 +C 4.86377418 2.8820105 17.1210387 +C 6.12013108 3.4692203 16.57644424 +H 4.57911094 1.70560061 16.78454698 +H 6.77982233 3.89094026 17.341721 +N 4.36317668 0.22719369 16.51398994 +C 4.40385796 -0.53355844 17.76366425 +H 5.32058379 -0.27931007 18.30605901 +H 3.53746611 -0.25842546 18.37403724 +H 4.39442862 -1.61450983 17.58549137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2267, +label = "CN[Pt] + CO[Pt] <=> CONC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50239e-11,'m^2/(molecule*s)'), n=0.946396, Ea=(84.9859,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00362, dn = +|- 0.000465538, dEa = +|- 0.00293195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00673425 1.59268159 12.62771858 +Pt 2.81827818 1.59922338 12.62918206 +Pt 5.70112788 1.60540164 12.66236818 +Pt 1.42119931 4.03154051 12.60062389 +Pt 4.2520257 4.03275203 12.59856806 +Pt 7.08091598 4.03568536 12.60281999 +Pt 2.82957871 6.48425682 12.58544625 +Pt 5.6735301 6.4896214 12.58162054 +Pt 8.49809071 6.51478067 12.56799033 +Pt 0.01529249 -0.17762498 14.88845447 +Pt 2.8510678 -0.14620346 14.94101364 +Pt 5.65354376 -0.16271062 14.92969146 +Pt 1.47470345 2.2972141 14.96236644 +Pt 4.25046623 2.32538083 14.9497054 +Pt 7.05173302 2.28778777 15.01758323 +Pt 2.85137497 4.77830747 14.92760309 +Pt 5.66369835 4.79154841 14.92612269 +Pt 8.50482662 4.8223197 14.86769737 +N 7.47979232 2.45333115 16.99829252 +C 6.89786488 1.55751356 18.00056245 +H 7.3045308 1.76623273 18.99285144 +H 5.81590513 1.73000222 18.00747752 +H 7.08945501 0.52613369 17.71282324 +H 7.44340192 3.43062583 17.29439045 +O 9.27509607 2.21768036 17.15307851 +C 9.84230291 3.10539827 18.12266309 +H 10.90745544 2.85740508 18.17433008 +H 9.74134615 4.15553672 17.82579152 +H 9.39226184 2.92956981 19.10578683 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2268, +label = "OC=[Pt] + O=[Pt] <=> O=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87009e-11,'m^2/(molecule*s)'), n=0.860888, Ea=(65.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01593, dn = +|- 0.00203609, dEa = +|- 0.0128232 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {4,S} {6,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00264039 1.65319885 12.63219784 +Pt 2.84353369 1.64411242 12.59017254 +Pt 5.68502715 1.64501537 12.61130273 +Pt 1.42731931 4.0922016 12.59488103 +Pt 4.2512779 4.05975998 12.65280021 +Pt 7.09103112 4.07423061 12.6306005 +Pt 2.80949592 6.55189028 12.65105146 +Pt 5.65671181 6.53529837 12.55821834 +Pt 8.50634855 6.54207668 12.58842913 +Pt 0.07439638 0.00600464 14.92185107 +Pt 2.81727992 -0.01512669 14.86844193 +Pt 5.7479536 0.00417745 14.98304409 +Pt 1.48515756 2.47546695 14.92034123 +Pt 4.30285806 2.52022444 14.98620037 +Pt 7.1891602 2.50210044 15.07779433 +Pt 2.8758494 4.92553304 14.93657515 +Pt 5.70948762 4.95738265 14.93716025 +Pt 8.55069117 4.94026062 14.91927685 +O 6.41884871 3.25410842 17.77822636 +C 6.79658589 2.29686322 16.97255789 +H 7.04823389 1.39143849 17.51962484 +H 6.2237668 4.07292965 17.26126168 +O 4.90530339 1.18933504 16.42949306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2269, +label = "[Pt]C=N + N[Pt] <=> N=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02898e-08,'m^2/(molecule*s)'), n=0.656482, Ea=(156.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01835, dn = +|- 0.0023422, dEa = +|- 0.0147511 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02451345 1.66089123 12.68059813 +Pt 2.81894378 1.59782921 12.62381625 +Pt 5.69673215 1.66530034 12.59677027 +Pt 1.41450481 4.09051745 12.63603855 +Pt 4.2708969 4.09669792 12.5775013 +Pt 7.10972061 4.10746698 12.62224357 +Pt 2.86744978 6.54022313 12.57910557 +Pt 5.68531563 6.53844429 12.6263379 +Pt 8.52026523 6.56121287 12.58571137 +Pt 0.09449587 -0.01551453 14.94522866 +Pt 2.90938825 0.03856398 15.03640105 +Pt 5.81810799 0.06539853 14.86682252 +Pt 1.49747433 2.4566934 14.95255553 +Pt 4.24853875 2.43448178 14.87640767 +Pt 7.20420414 2.47279333 15.0649369 +Pt 2.88292101 4.91446944 14.9278446 +Pt 5.57910333 4.81539752 14.94739616 +Pt 8.67191549 4.97020656 14.94830918 +N 6.59703793 3.06185988 16.93125038 +C 6.03604692 4.27930177 16.9915181 +H 5.2802222 4.42794374 17.76896414 +H 6.25989541 2.34325647 17.56797229 +N 7.87716429 6.10849122 16.45109322 +H 8.57505507 6.52308746 17.07988018 +H 6.84644534 5.21768043 16.90102158 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2270, +label = "CC(C)[Pt] + CN[Pt] <=> CC(C)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61494e-13,'m^2/(molecule*s)'), n=1.67203, Ea=(78.1473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02374, dn = +|- 0.00302253, dEa = +|- 0.0190358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01982987 1.64125089 12.62577453 +Pt 2.83184391 1.63182607 12.57769967 +Pt 5.68690197 1.61741027 12.68473495 +Pt 1.41089434 4.08591928 12.58530301 +Pt 4.24921449 4.07864231 12.57803707 +Pt 7.0707381 4.04494411 12.63949279 +Pt 2.82552576 6.53845453 12.60920176 +Pt 5.67346849 6.53065295 12.56707402 +Pt 8.52049691 6.55223747 12.63965372 +Pt 0.01100775 0.00073322 14.88029136 +Pt 2.78777063 0.00708626 14.91488141 +Pt 5.62247648 -0.03310732 15.05068517 +Pt 1.41805678 2.45376198 14.89784224 +Pt 4.22422445 2.45851337 14.89950929 +Pt 7.06849936 2.52882299 15.20594576 +Pt 2.83270353 4.88136685 14.90069827 +Pt 5.6379462 4.93432096 14.91289057 +Pt 8.47173121 4.89578156 14.90735019 +C 8.34177071 2.47806337 17.98403114 +C 5.93985968 3.2254601 17.97006217 +C 7.01364952 2.42569553 17.26025202 +H 8.1977176 2.26157159 19.05176216 +H 8.76909493 3.48982819 17.91852554 +H 9.0786794 1.7814323 17.58144335 +H 5.93102981 2.96911815 19.03900829 +H 6.14308723 4.30341127 17.89485879 +H 4.94238499 3.05225926 17.56025668 +H 6.52814578 1.18964961 17.22128264 +N 5.93164897 -5.289e-05 17.11240272 +C 4.82297856 -0.18718924 18.06459974 +H 4.02973748 0.5268823 17.84802636 +H 4.41148036 -1.19846591 17.98510485 +H 5.18646177 -0.03375872 19.0876174 +H 6.67608178 -0.66952929 17.32144697 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2271, +label = "C=CC=[Pt] + ON[Pt] <=> ON=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.47511e-13,'m^2/(molecule*s)'), n=-0.327835, Ea=(92.2552,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01426, dn = +|- 0.00182376, dEa = +|- 0.011486 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *1 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *3 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00317187 1.61977722 12.56746528 +Pt 2.84390816 1.63690633 12.64060581 +Pt 5.63555901 1.62878288 12.6256308 +Pt 1.40405441 4.07555377 12.57941388 +Pt 4.25522098 4.06404249 12.67762052 +Pt 7.05333668 4.08199004 12.62424159 +Pt 2.82352844 6.52773039 12.57797552 +Pt 5.64868681 6.49476744 12.63254423 +Pt 8.48132394 6.52904668 12.59153265 +Pt -0.03481765 -0.00213271 14.91464246 +Pt 2.79645818 -0.02906539 14.91028063 +Pt 5.64649253 -0.04041465 14.90648911 +Pt 1.36363751 2.43375118 14.90969645 +Pt 4.20537826 2.44397083 15.08420521 +Pt 7.08614467 2.41833661 14.88517783 +Pt 2.78431998 4.8999527 14.8971615 +Pt 5.64384289 4.91639579 15.14144667 +Pt 8.48292236 4.88386965 14.91162408 +C 4.82069977 5.44773493 18.05365896 +C 5.14733028 5.67740362 19.34342619 +C 5.67414977 4.69080963 17.14725019 +H 3.85937979 5.78758515 17.6800014 +H 4.47523075 6.20465654 20.0095075 +H 6.09461341 5.34926402 19.7588149 +H 6.67140785 4.47898355 17.54670179 +O 3.27297256 2.60436145 17.74719825 +N 4.46061704 2.41757496 17.04133805 +H 5.15388765 3.49227926 17.2008085 +H 3.52937242 2.50890803 18.68512149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2272, +label = "CO[Pt] + NN[Pt] <=> NN=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.486e-19,'m^2/(molecule*s)'), n=2.42061, Ea=(-26.0556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01405, dn = +|- 0.00179802, dEa = +|- 0.0113239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01465821 1.63613842 12.62304214 +Pt 2.82093266 1.63616629 12.58887747 +Pt 5.66775326 1.64157151 12.61105902 +Pt 1.43007832 4.03941966 12.67776536 +Pt 4.24223943 4.09116595 12.59942452 +Pt 7.07414133 4.08052722 12.61161094 +Pt 2.8645792 6.5435867 12.65385181 +Pt 5.64691632 6.54414877 12.59365999 +Pt 8.5278248 6.51547438 12.54449186 +Pt 0.00307542 0.0366499 15.06842925 +Pt 2.8973894 -0.04372062 14.82473782 +Pt 5.64954235 -0.01308934 14.91618713 +Pt 1.39401016 2.47492032 15.04247071 +Pt 4.19095891 2.46540838 14.90497317 +Pt 6.9518923 2.51489483 14.96289643 +Pt 2.83203343 4.92955928 14.97109106 +Pt 5.62910594 4.9469096 14.91694149 +Pt 8.49720161 4.93413768 14.92012524 +O 7.18450321 2.54128278 17.12217303 +C 6.20083563 1.9711654 17.99246116 +H 6.53083287 2.14030311 19.02440504 +H 5.24042172 2.46985974 17.84128853 +H 6.07513651 0.89497167 17.81738682 +N 1.58698272 0.85253204 17.58592431 +N 0.73405791 1.29642381 16.61921921 +H 1.10671192 0.36261085 18.3379241 +H 2.4081861 0.35431207 17.23216123 +H -0.28791098 1.87776225 17.05424947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2273, +label = "C=CC=[Pt] + vacantX <=> [Pt] + C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07477e-11,'m^2/(molecule*s)'), n=0.655277, Ea=(47.2617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03918, dn = +|- 0.00495209, dEa = +|- 0.0311882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {9,D} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 {3,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00700173 1.64719053 12.61734815 +Pt 2.8490832 1.6446646 12.56612803 +Pt 5.69241134 1.64834722 12.61744932 +Pt 1.42698688 4.11274953 12.62498549 +Pt 4.27302176 4.10931608 12.62063154 +Pt 7.09038098 4.09584778 12.60408934 +Pt 2.85418112 6.55295269 12.6021119 +Pt 5.67887119 6.53645897 12.62317931 +Pt 8.52079495 6.53624705 12.62855975 +Pt 0.04467311 0.02089301 14.94154049 +Pt 2.86120265 0.06358065 14.92315224 +Pt 5.71328697 0.04070354 14.93394311 +Pt 1.48364824 2.45096536 14.91220134 +Pt 4.25471589 2.46095828 14.91247418 +Pt 7.12879504 2.45526921 15.03707161 +Pt 2.88627955 4.9341727 14.93534287 +Pt 5.69380053 4.92913317 15.06368898 +Pt 8.56193603 4.96198231 15.00464046 +C 6.63842742 3.90309287 17.75179699 +C 6.52212936 2.75256788 18.43688549 +C 7.00512739 3.99987315 16.33025121 +H 6.4769478 4.85598729 18.2525264 +H 6.2385499 2.7630328 19.48180825 +H 6.69947267 1.79152579 17.96913023 +H 8.17141455 4.66930539 16.61063102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2274, +label = "[Pt]CCC=[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4507e-12,'m^2/(molecule*s)'), n=0.62341, Ea=(165.451,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01395, dn = +|- 0.00178531, dEa = +|- 0.0112438 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *1 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *2 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *3 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0232171 1.61316772 12.73207139 +Pt 2.83459297 1.62768274 12.5948141 +Pt 5.70883902 1.60104178 12.6134704 +Pt 1.39876968 4.02434121 12.60470788 +Pt 4.27172944 4.07750662 12.54437515 +Pt 7.08946131 4.05523505 12.59204243 +Pt 2.83852036 6.52411871 12.5929787 +Pt 5.6533058 6.56012436 12.6700156 +Pt 8.49356169 6.54811198 12.6521075 +Pt -0.05435056 -0.13754084 15.09149421 +Pt 2.89861489 -0.04074531 15.0065309 +Pt 5.67329466 -0.07012106 15.03806864 +Pt 1.46009195 2.3767632 15.11380791 +Pt 4.32432511 2.43352743 14.82820574 +Pt 7.08043997 2.48560523 15.06703544 +Pt 2.83367879 4.76245152 14.81794049 +Pt 5.69969854 4.85494499 14.88874777 +Pt 8.50654182 4.86510811 14.91138728 +C 6.8018993 1.02736801 17.68697824 +C 7.01352231 2.44798112 17.15339949 +C 6.89666995 -0.1192392 16.69732845 +H 7.50221536 0.83960324 18.51442329 +H 5.79701493 0.93607403 18.12776993 +H 7.97243263 2.85298358 17.46870779 +H 6.21735313 3.1209186 17.4753238 +H 6.76518424 -1.08059542 17.19869786 +N 2.60361438 0.7811008 17.0627575 +N 1.64904589 1.79171435 16.95506214 +H 2.32587276 0.07332177 17.74817315 +H 3.55065077 1.12513525 17.24563635 +H -0.04017141 -0.40101192 16.68517316 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2275, +label = "CO[Pt] + ON[Pt] <=> CONO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.32983e-18,'m^2/(molecule*s)'), n=1.90338, Ea=(82.4176,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00975, dn = +|- 0.00125011, dEa = +|- 0.00787319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *2 N u0 p1 c0 {7,S} {9,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *2 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01019583 1.60978968 12.58109104 +Pt 2.83369535 1.63011611 12.57555369 +Pt 5.65651437 1.61221485 12.58602071 +Pt 1.40962303 4.07477586 12.61564192 +Pt 4.27581181 4.08350362 12.6521178 +Pt 7.07901069 4.0691773 12.6114963 +Pt 2.83283843 6.51598471 12.59803377 +Pt 5.66405601 6.50454761 12.6161611 +Pt 8.49626807 6.51101651 12.60014315 +Pt -0.01401373 -0.03546348 14.92370607 +Pt 2.83206111 -0.00811549 14.881889 +Pt 5.66715263 -0.05010818 14.92248415 +Pt 1.41764223 2.38850314 14.93478848 +Pt 4.23396963 2.37288384 14.9358182 +Pt 7.08167198 2.35735807 14.88685867 +Pt 2.81202057 4.85281989 14.94416542 +Pt 5.62603714 4.8447722 15.01355789 +Pt 8.5221932 4.83772697 14.9503646 +O 7.81598909 4.80765069 17.34044246 +C 8.13067378 5.94679119 18.1269723 +H 9.22566693 5.985916 18.1546316 +H 7.7635429 6.8790789 17.67890088 +H 7.75415605 5.83985595 19.15154258 +O 5.31856104 5.48182073 17.94488464 +N 6.03514103 4.71135878 17.0379748 +H 6.02780686 3.7338469 17.34440537 +H 5.26940234 4.98665356 18.78512708 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2276, +label = "CC(O)[Pt] + vacantX <=> [Pt] + CC(O)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.72498e-12,'m^2/(molecule*s)'), n=0.798059, Ea=(46.6407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02926, dn = +|- 0.00371516, dEa = +|- 0.023398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *3 X u0 p0 c0 {3,D} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00739285 1.64281959 12.62525388 +Pt 2.84394142 1.63025667 12.57844797 +Pt 5.68067589 1.64815099 12.62519487 +Pt 1.41643652 4.09789242 12.58471865 +Pt 4.25047631 4.09022761 12.60185754 +Pt 7.07307177 4.06058199 12.65702916 +Pt 2.84336012 6.54780921 12.60612723 +Pt 5.63904667 6.54703116 12.64006503 +Pt 8.47803344 6.53107116 12.5728827 +Pt 0.01129323 0.01230844 15.03327428 +Pt 2.83852126 0.01138724 14.93018048 +Pt 5.62213774 -0.01693396 14.86882894 +Pt 1.46868892 2.48786937 14.87681111 +Pt 4.24613838 2.46175683 14.92217052 +Pt 7.08332451 2.47747366 15.15227549 +Pt 2.83922477 4.91603499 14.92491993 +Pt 5.66929202 4.90954141 14.95489093 +Pt 8.50203572 4.92337257 14.93103373 +O 8.41491407 2.53676873 17.75439058 +C 6.34413796 1.47047214 17.98973476 +C 7.44153308 1.92328847 17.06090359 +H 5.67417749 0.76260654 17.50549145 +H 5.76702866 2.35598558 18.27969021 +H 6.77438043 1.02818388 18.89223142 +H 8.04683678 0.6622683 16.55905633 +H 9.09780929 2.8763653 17.12885432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2277, +label = "CC(=O)[Pt] + OC=[Pt] <=> O=C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79967e-13,'m^2/(molecule*s)'), n=0.415267, Ea=(168.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05598, dn = +|- 0.00701749, dEa = +|- 0.0441959 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *3 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01365618 1.65486364 12.68262288 +Pt 2.82924547 1.65431688 12.58068365 +Pt 5.67329662 1.6562444 12.63341871 +Pt 1.43150566 4.11793049 12.58287514 +Pt 4.2442329 4.12046969 12.57658331 +Pt 7.09704851 4.08476883 12.6066873 +Pt 2.84284255 6.60099226 12.72513959 +Pt 5.64609819 6.57953903 12.60841431 +Pt 8.52742423 6.57120794 12.61746443 +Pt 0.09540991 -0.01585318 15.14201385 +Pt 2.89435968 0.03230599 14.91029425 +Pt 5.70728763 0.09863113 15.09795565 +Pt 1.44974508 2.51568642 14.91601112 +Pt 4.21658783 2.51927889 14.88604514 +Pt 7.09573668 2.48861397 15.08328462 +Pt 2.83587327 4.91836203 14.94760486 +Pt 5.69957688 4.91983367 14.87216714 +Pt 8.53096724 4.94407368 14.91845441 +O 6.73700509 3.00426528 17.95642165 +C 5.74764771 0.62103685 17.42782052 +C 6.64420742 2.37478799 16.96370867 +H 5.4065995 -0.39721044 17.1067162 +H 6.56248187 0.43513379 18.11593435 +H 4.90211934 1.12603871 17.87489179 +O 0.56274011 -1.073378 17.8008656 +C 0.4060668 -0.03079938 17.02204022 +H 0.44221305 0.88221777 17.61612684 +H 0.56053551 -1.89606385 17.25650413 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2278, +label = "CO[Pt] + O=CC=[Pt] <=> C#[Pt] + COC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46665e-10,'m^2/(molecule*s)'), n=0.209681, Ea=(104.12,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0311, dn = +|- 0.0039459, dEa = +|- 0.0248512 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 *3 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *1 X u0 p0 c0 +10 *4 C u0 p0 c0 {11,S} {12,T} +11 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00308178 1.59906668 12.5994119 +Pt 2.83583631 1.59876465 12.61038271 +Pt 5.66187795 1.60539907 12.5939367 +Pt 1.42275236 4.06521088 12.57156891 +Pt 4.26409778 4.06926712 12.62495335 +Pt 7.07229956 4.06767442 12.60807219 +Pt 2.84296699 6.52699243 12.63068475 +Pt 5.66709726 6.50928158 12.62122493 +Pt 8.47882092 6.5335762 12.63084856 +Pt 0.00423585 -0.05759996 15.02936429 +Pt 2.83856315 -0.06579027 15.07433993 +Pt 5.66441663 -0.05187063 14.94808833 +Pt 1.4219113 2.46716164 14.899888 +Pt 4.2478899 2.37891417 14.92454632 +Pt 7.08182326 2.37650002 14.89816375 +Pt 2.8228481 4.85790259 14.9309421 +Pt 5.66601422 4.78288212 14.98058925 +Pt 8.52500118 4.86162689 14.903308 +O 5.76112254 5.00183217 17.26392767 +C 6.80633497 4.2873783 17.98225409 +H 7.7826951 4.74981398 17.81555493 +H 6.57471453 4.29800744 19.04674337 +H 6.79315818 3.27080591 17.59227125 +O 1.92431753 -0.60190819 18.79459916 +C 1.21724401 -0.98234629 17.85245763 +C 1.40478934 0.2178158 16.46359677 +H 0.11511455 -0.97033213 17.89928657 +H 1.40808797 1.14364881 17.06037447 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2279, +label = "O=CC=[Pt] + C=[Pt] <=> C[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74981e-05,'m^2/(molecule*s)'), n=0.319394, Ea=(113.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04569, dn = +|- 0.00575621, dEa = +|- 0.0362525 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,S} {8,S} {10,D} +7 *2 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02485319 1.61629638 12.64342435 +Pt 2.86886457 1.61183633 12.56791849 +Pt 5.73124834 1.59203348 12.66319059 +Pt 1.47206994 4.06519415 12.57985853 +Pt 4.30668791 4.07634297 12.60669433 +Pt 7.11760203 4.05992396 12.61632917 +Pt 2.85741168 6.53168428 12.64570751 +Pt 5.70564312 6.48426471 12.62904981 +Pt 8.55320807 6.53927628 12.60519426 +Pt 0.14541044 -0.02983299 14.92777397 +Pt 2.91194886 -0.01957054 14.90433515 +Pt 5.78491221 0.03429982 15.11130597 +Pt 1.53108019 2.43092627 14.91843012 +Pt 4.29095176 2.42332582 14.87865763 +Pt 7.23986285 2.47795444 15.08383947 +Pt 2.96642476 4.87164376 14.92476553 +Pt 5.79800487 4.86197536 15.13148471 +Pt 8.65022872 4.9111464 14.8578456 +O 4.83442255 3.65642885 18.36472859 +C 5.49037023 2.99894553 17.57886374 +C 6.50409927 3.5937372 16.63275075 +H 5.43248854 1.88039691 17.57800462 +H 7.27443925 4.12431943 17.20660076 +C 5.78050124 -0.21907022 16.98106321 +H 4.86493412 -0.4267948 17.53478401 +H 6.6983772 -0.18778123 17.56808485 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2280, +label = "O=CC[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46729e-09,'m^2/(molecule*s)'), n=0.50705, Ea=(155.793,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03068, dn = +|- 0.00389271, dEa = +|- 0.0245162 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01066228 1.62416432 12.61568083 +Pt 2.83931174 1.64731833 12.57850049 +Pt 5.6691526 1.64915061 12.5895824 +Pt 1.42564053 4.10530825 12.57052168 +Pt 4.26971379 4.11004019 12.63113625 +Pt 7.0699293 4.11630842 12.61515201 +Pt 2.86183067 6.56639877 12.64153673 +Pt 5.65477915 6.53550938 12.66747867 +Pt 8.50618361 6.55462792 12.57864972 +Pt 0.00654599 0.06858165 15.08860958 +Pt 2.8711502 0.02906625 14.89017761 +Pt 5.65447909 0.03194143 14.92152285 +Pt 1.44965501 2.52003274 14.89330508 +Pt 4.25010816 2.46401699 14.91610586 +Pt 7.08912296 2.49398579 14.88744089 +Pt 2.82678886 4.92680331 14.90829964 +Pt 5.68320519 4.89145637 15.12009016 +Pt 8.5261858 4.93746852 14.90884081 +O 3.70581506 4.56691083 18.36317101 +C 5.86932251 4.77989292 17.22730936 +C 4.57970942 5.17162868 17.80742604 +H 6.63928065 5.51371143 17.46824482 +H 6.13879008 3.76951317 17.53800736 +H 4.4103832 6.38456282 17.61870654 +C 0.96344887 2.00704233 18.86349478 +C 0.61021804 1.13234964 17.93582828 +C 0.26872963 0.33595993 16.98650145 +H 2.00811332 2.23470283 19.05956984 +H 0.22332131 2.55038588 19.44343438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2281, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.79602e-13,'m^2/(molecule*s)'), n=1.25425, Ea=(149.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01892, dn = +|- 0.00241457, dEa = +|- 0.0152069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0137137 1.60604499 12.6145319 +Pt 2.82959548 1.63125666 12.57713325 +Pt 5.66929194 1.6324484 12.57666985 +Pt 1.4311845 4.09027923 12.60478653 +Pt 4.25909214 4.0914263 12.62547916 +Pt 7.06086175 4.10108295 12.62233882 +Pt 2.83678218 6.52084162 12.61288305 +Pt 5.66182009 6.51215914 12.64197115 +Pt 8.49477615 6.53180081 12.57975344 +Pt -0.01621038 0.14895725 14.93456502 +Pt 2.85562103 -0.00278784 14.89913839 +Pt 5.64565619 -0.00535282 14.89344634 +Pt 1.44367012 2.47697885 14.93476719 +Pt 4.24366736 2.38675766 14.89309969 +Pt 7.0872596 2.46126564 14.89675614 +Pt 2.83072139 4.84430031 15.01631673 +Pt 5.72465582 4.83627949 15.11836102 +Pt 8.52758185 4.90493489 14.92069639 +O 6.77195838 6.07412633 18.67991265 +C 5.44270796 4.38183684 17.63762768 +C 6.7104922 5.04871192 18.02330871 +H 5.52677523 3.33470698 17.35678631 +H 4.60836132 4.56982011 18.30821534 +H 7.63196619 4.52647367 17.68240653 +N 4.08621561 6.71096513 16.93707389 +C 4.31980124 5.62308061 16.39157895 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2282, +label = "[Pt]CCC=[Pt] + O=CC=[Pt] <=> [Pt]CCC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.38587e-08,'m^2/(molecule*s)'), n=0.528378, Ea=(172.134,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02092, dn = +|- 0.00266761, dEa = +|- 0.0168006 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03313352 1.60296109 12.65299079 +Pt 2.8233093 1.60929378 12.59366369 +Pt 5.67397226 1.62351481 12.63055377 +Pt 1.39769992 4.09373075 12.55033475 +Pt 4.23973004 4.06839309 12.56767683 +Pt 7.07317021 4.05587423 12.60075079 +Pt 2.85128104 6.54772073 12.64620534 +Pt 5.62375642 6.55321423 12.67011783 +Pt 8.44655952 6.55061821 12.63772513 +Pt -0.09182436 -0.06091305 15.32160658 +Pt 2.85857308 -0.08011388 15.0660208 +Pt 5.63443145 -0.07199044 14.9146295 +Pt 1.394648 2.4752215 14.81632205 +Pt 4.22821026 2.40254391 14.90518175 +Pt 7.045439 2.44220247 15.11642242 +Pt 2.8110242 4.81105598 14.87071515 +Pt 5.64852622 4.81526546 14.86032428 +Pt 8.48967774 4.85376155 14.91939227 +C 6.73059362 1.03130202 17.76092105 +C 7.12838397 2.39153303 17.2050561 +C 7.3461462 -0.17558131 17.07069118 +H 6.95839895 0.99698401 18.83958056 +H 5.64341954 0.89983223 17.6898726 +H 8.1595387 2.6472035 17.46032692 +H 6.47244428 3.17668305 17.58036565 +H 6.90743166 -1.14233296 17.32427711 +O 1.69800938 -1.66261438 18.26655962 +C 1.24307938 -0.73412549 17.67833038 +C 1.57804724 0.20776705 16.59947348 +H 0.00537713 -0.41702084 17.8885161 +H 1.56976593 1.216032 17.04043426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2283, +label = "OC[Pt] + vacantX <=> C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96634e-13,'m^2/(molecule*s)'), n=1.80945, Ea=(73.3344,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02215, dn = +|- 0.0028226, dEa = +|- 0.0177767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01096975 1.60548493 12.60777226 +Pt 2.83986334 1.61507538 12.59046151 +Pt 5.67490727 1.61515244 12.60044206 +Pt 1.42727589 4.06587429 12.58710399 +Pt 4.26700724 4.0716828 12.61189174 +Pt 7.08523255 4.06707518 12.61063766 +Pt 2.85186821 6.52415482 12.61120465 +Pt 5.66545856 6.50928173 12.62795856 +Pt 8.50545917 6.5193872 12.59528757 +Pt 0.01603662 -0.03097441 15.03416439 +Pt 2.86841633 -0.03711339 14.90712113 +Pt 5.69206835 -0.04240978 14.92788597 +Pt 1.43593086 2.41146111 14.91896396 +Pt 4.27136227 2.41143486 14.91605108 +Pt 7.1063568 2.41015476 14.93183678 +Pt 2.84549299 4.86229265 14.91036232 +Pt 5.7020158 4.84796593 15.02428669 +Pt 8.52169477 4.86140243 14.92150976 +O 5.57384725 6.3454315 17.61449873 +C 5.54000939 5.09057508 17.41713979 +H 4.57875515 4.56060252 17.36884434 +H 6.41942349 4.50226708 17.70552935 +H 4.63603151 7.0234378 16.59975702 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2284, +label = "CN=[Pt] + O=C[Pt] <=> O=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27195e-13,'m^2/(molecule*s)'), n=1.44501, Ea=(98.765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00798, dn = +|- 0.00102433, dEa = +|- 0.00645122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 N u0 p1 c0 {6,S} {10,D} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {5,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00444759 1.62075798 12.60901833 +Pt 2.83495814 1.65935551 12.55420474 +Pt 5.67599168 1.62047032 12.60796452 +Pt 1.38871901 4.09744666 12.67357865 +Pt 4.28372395 4.09728143 12.6714598 +Pt 7.08361926 4.05250825 12.64536564 +Pt 2.83588028 6.51423834 12.58969781 +Pt 5.66769294 6.50355672 12.59161337 +Pt 8.49829674 6.50346913 12.59202301 +Pt 0.0284782 -0.10320415 14.89847484 +Pt 2.83962698 0.04665539 14.82216334 +Pt 5.65066719 -0.10385858 14.89923871 +Pt 1.43105642 2.40375189 14.93076917 +Pt 4.24810951 2.40254323 14.92831224 +Pt 7.08647814 2.23222567 15.04001817 +Pt 2.83962721 4.84173814 14.95786074 +Pt 5.69046423 4.84512695 15.08921928 +Pt 8.48098188 4.84448136 15.0946384 +N 7.08239426 4.912897 16.59466649 +C 7.08117173 5.93931422 17.63199859 +H 7.97058463 5.80602523 18.2585221 +H 7.08769345 6.96653395 17.23501794 +H 6.18477422 5.81341581 18.24989397 +O 7.07665998 1.38050946 17.86059847 +C 7.07805426 2.25798709 17.06043384 +H 7.07663123 3.43466173 17.21622938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2285, +label = "NC=[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4219e-13,'m^2/(molecule*s)'), n=1.49069, Ea=(80.656,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0171, dn = +|- 0.00218495, dEa = +|- 0.0137607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00029875 1.64385709 12.59330283 +Pt 2.84213595 1.66863995 12.56336121 +Pt 5.67001986 1.59771798 12.67957622 +Pt 1.41829181 4.09859245 12.58402416 +Pt 4.30696287 4.09280061 12.6191936 +Pt 7.09108172 4.09876799 12.67561252 +Pt 2.81810912 6.55753278 12.61767714 +Pt 5.64905088 6.52177651 12.61307881 +Pt 8.49345732 6.5497814 12.5986183 +Pt -0.03852903 0.05265362 14.92394808 +Pt 2.75559388 0.10705798 14.82717961 +Pt 5.57138472 0.05467893 15.13474797 +Pt 1.4078759 2.48621925 14.91666083 +Pt 4.22974003 2.50170463 14.94934976 +Pt 7.06078443 2.46145845 14.94909487 +Pt 2.90193361 4.90829523 14.85258782 +Pt 5.71113282 4.97646759 15.19382874 +Pt 8.51382105 4.89811141 14.94165846 +N 6.85777169 5.74680551 17.77430898 +C 5.8612662 5.22697541 17.13572903 +H 6.76110926 5.82760175 18.78424262 +H 7.96392099 6.03091511 17.23007564 +H 4.98474352 4.91636223 17.71216238 +N 9.09460254 6.05634191 16.54192708 +H 9.88083763 5.63742468 17.04859522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2286, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> [Pt]=CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.70415e-08,'m^2/(molecule*s)'), n=0.621686, Ea=(209.926,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0135, dn = +|- 0.00172809, dEa = +|- 0.0108835 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *4 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03331551 1.6433824 12.63739054 +Pt 2.84736468 1.64601278 12.57417928 +Pt 5.71075238 1.60662895 12.64431977 +Pt 1.47970438 4.1035046 12.58677045 +Pt 4.27186773 4.17490327 12.58442564 +Pt 7.11136864 4.08371783 12.59958998 +Pt 2.79572303 6.51985359 12.8277096 +Pt 5.66119705 6.59515897 12.65791651 +Pt 8.5292003 6.55901044 12.5918002 +Pt -0.01284966 0.05695617 15.00069925 +Pt 2.85089989 0.03958558 14.9169234 +Pt 5.73476352 0.00026478 15.32850527 +Pt 1.40124771 2.46269768 14.8678542 +Pt 4.32759266 2.53058053 14.7716206 +Pt 7.10184431 2.54064135 15.2175603 +Pt 3.01449854 4.82160955 15.45344145 +Pt 5.85912682 5.01379411 14.93928154 +Pt 8.7059884 4.92287136 14.82453627 +C 5.19049001 3.73758205 17.44114122 +C 6.42578877 3.96315259 16.58829078 +C 4.01144434 3.42911724 16.53176224 +H 5.36779387 2.92870274 18.16178309 +H 4.99634885 4.64414328 18.03224458 +H 7.27175883 4.35457024 17.1614767 +N 4.06524945 0.18832152 16.48545436 +C 3.71629779 0.92820494 17.59019617 +H 4.48367417 0.95578063 18.37030263 +H 2.7239576 0.67604547 17.97980843 +H 3.55391689 2.13352622 17.23851137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2287, +label = "C=CO[Pt] + CN[Pt] <=> CNOC=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22031e-09,'m^2/(molecule*s)'), n=-0.0876223, Ea=(71.5802,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00969, dn = +|- 0.00124237, dEa = +|- 0.00782443 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01124671 1.6103982 12.61566773 +Pt 2.84504371 1.61911312 12.59154121 +Pt 5.67471398 1.6249389 12.59522252 +Pt 1.42366979 4.08225071 12.57794677 +Pt 4.25848841 4.07348188 12.59733484 +Pt 7.08679685 4.08155464 12.58528532 +Pt 2.85823123 6.53646669 12.63403911 +Pt 5.6432867 6.54060334 12.66199886 +Pt 8.49751784 6.52647185 12.58028753 +Pt 0.04175984 -0.036854 15.07957447 +Pt 2.8901955 -0.02414721 14.93148567 +Pt 5.66244463 -0.03393933 14.90421579 +Pt 1.46713247 2.45220782 14.89123524 +Pt 4.27400968 2.42729311 14.93096756 +Pt 7.10320386 2.45311054 14.89599917 +Pt 2.8464053 4.85822663 14.91447791 +Pt 5.70194497 4.85296184 14.93184814 +Pt 8.5243183 4.88248096 14.92717936 +O 7.77110477 1.78820015 17.68215451 +C 6.58710117 1.61003156 18.25746403 +C 6.3147252 2.12134156 19.47949274 +H 5.81207252 1.11872684 17.66131349 +H 5.29874924 2.12022753 19.8534145 +H 7.08153172 2.62559245 20.05401577 +N 8.58321011 0.19492987 17.09751427 +C 8.19334106 -0.84315075 18.0484546 +H 8.3104424 -0.47971266 19.07269243 +H 7.16616997 -1.15342371 17.86497473 +H 8.84809295 -1.70788249 17.88997382 +H 9.47436424 0.61126329 17.36239407 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2288, +label = "C=C(O)[Pt] + [Pt]C#N <=> OC(=C)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.14965e-13,'m^2/(molecule*s)'), n=0.951623, Ea=(32.6159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03358, dn = +|- 0.00425556, dEa = +|- 0.0268014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02650864 1.64059241 12.64297715 +Pt 2.84062755 1.63973061 12.60366385 +Pt 5.66873473 1.63131343 12.61453005 +Pt 1.42719091 4.07630772 12.58310604 +Pt 4.26427318 4.06487686 12.64561218 +Pt 7.07779409 4.07273004 12.6152068 +Pt 2.83741584 6.52711667 12.58649285 +Pt 5.6531564 6.50726706 12.61658487 +Pt 8.49087173 6.53582153 12.57831409 +Pt -0.00196003 -0.00917325 14.93240042 +Pt 2.8173502 -0.01892707 14.8986426 +Pt 5.67963247 -0.05728069 14.89211448 +Pt 1.40022645 2.43474535 14.92530571 +Pt 4.21809477 2.38788751 15.00760584 +Pt 7.0549855 2.45372692 15.09082142 +Pt 2.83705212 4.88424545 14.91634625 +Pt 5.69294546 4.93747101 15.03077944 +Pt 8.53297998 4.89428272 14.8818434 +O 7.19917951 2.44299567 17.93073243 +C 6.01384435 4.40341321 17.02249211 +C 6.41902251 2.95600632 16.95538399 +H 5.08271453 4.59358224 17.55646344 +H 6.83527471 5.00301785 17.42496204 +H 7.06023653 2.92027302 18.76915962 +N 4.26457773 1.7271551 18.00092201 +C 4.70711543 2.13619856 16.97425675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2289, +label = "O=C=C[Pt] + OC=[Pt] <=> O=C=C=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.54593e-13,'m^2/(molecule*s)'), n=1.48659, Ea=(119.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01076, dn = +|- 0.00137861, dEa = +|- 0.00868244 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00359187 1.619925 12.61575966 +Pt 2.81993027 1.63714706 12.61756485 +Pt 5.68162035 1.63531093 12.61813495 +Pt 1.41392912 4.08711035 12.61427505 +Pt 4.25133337 4.07673477 12.59288908 +Pt 7.08743937 4.08621379 12.61534761 +Pt 2.85730009 6.53926034 12.63921433 +Pt 5.64334673 6.53883871 12.64104491 +Pt 8.49681975 6.50642858 12.61058185 +Pt 0.01932285 -0.07451194 15.13284886 +Pt 2.86053798 -0.02920307 14.92142494 +Pt 5.65468875 -0.02729575 14.93176452 +Pt 1.47998931 2.39665203 14.9665046 +Pt 4.25285281 2.42072688 14.92035726 +Pt 7.02392617 2.39332889 14.9667023 +Pt 2.8550877 4.8729825 14.9183973 +Pt 5.66025572 4.86923071 14.92367751 +Pt 8.50409471 4.95993108 15.08703041 +O 8.5193819 4.55114372 18.05202557 +C 8.4986622 2.77456753 16.30202646 +C 8.50457436 4.06838898 16.96035416 +H 8.48863017 1.61933802 17.07091648 +O -0.94570207 -0.16975336 17.91921063 +C 0.04879034 0.30425093 17.13678987 +H 1.01161356 0.17588387 17.64088721 +H -1.78222974 -0.20741405 17.41217088 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2290, +label = "CC(O)=[Pt] + C#[Pt] <=> C$[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.07362e-07,'m^2/(molecule*s)'), n=0.394426, Ea=(153.53,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01361, dn = +|- 0.00174207, dEa = +|- 0.0109715 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 C u0 p0 c0 {10,S} {11,T} +10 *4 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,Q} +11 *5 X u0 p0 c0 {10,Q} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01113315 1.62053932 12.5822323 +Pt 2.82489344 1.62153451 12.58567683 +Pt 5.66402519 1.63464365 12.59282645 +Pt 1.41974633 4.09019258 12.59245996 +Pt 4.24931453 4.10818291 12.63481356 +Pt 7.08095705 4.10870336 12.63325118 +Pt 2.80855727 6.56284594 12.64349538 +Pt 5.66427387 6.48627349 12.65028166 +Pt 8.51899771 6.56373599 12.64310065 +Pt 0.03743084 -0.01665304 14.93157446 +Pt 2.80295103 -0.01813967 14.9309293 +Pt 5.664892 0.06318998 15.23642625 +Pt 1.42116086 2.46621175 14.91759547 +Pt 4.16538937 2.47743901 14.90636676 +Pt 7.16927233 2.47076043 14.89776778 +Pt 2.8019359 4.95729999 14.93487256 +Pt 5.66361973 4.91716685 15.26105505 +Pt 8.53500921 4.9531464 14.93597708 +O 6.92788149 4.51218558 17.87333786 +C 4.58598316 4.55628477 18.1576848 +C 5.75025949 4.28845268 17.23655921 +H 3.65303677 4.1957411 17.72751957 +H 4.76570395 4.06539024 19.11971754 +H 4.50188795 5.63451226 18.32828476 +H 7.66808047 4.42143214 17.2326592 +C 5.66835287 1.93064204 16.05018119 +H 5.68401359 2.9344213 16.984907 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2291, +label = "CC(O)=[Pt] + OC=[Pt] <=> OC#[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.00538e-13,'m^2/(molecule*s)'), n=1.47155, Ea=(108.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01276, dn = +|- 0.00163338, dEa = +|- 0.010287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *2 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 *4 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *3 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02162177 1.62679965 12.65955877 +Pt 2.82861484 1.63598832 12.58577875 +Pt 5.68478093 1.62902664 12.65279628 +Pt 1.40287293 4.07757084 12.57787181 +Pt 4.25951048 4.07997264 12.57329937 +Pt 7.07874118 4.07012784 12.61814204 +Pt 2.83169156 6.5438765 12.61327564 +Pt 5.63875314 6.56850123 12.63561238 +Pt 8.51613305 6.56761765 12.63278111 +Pt -0.0053542 -0.05965363 15.11705255 +Pt 2.8321228 0.00261023 14.94278577 +Pt 5.67603165 -0.03875821 15.09976117 +Pt 1.4104893 2.42081728 14.90569667 +Pt 4.24429317 2.42792583 14.89465072 +Pt 7.07614853 2.59622669 15.10684029 +Pt 2.83023839 4.80732681 14.86036658 +Pt 5.66013645 4.92997883 14.90708506 +Pt 8.49989661 4.9318429 14.91037914 +O 8.29116149 2.81509934 17.73023382 +C 5.88168415 2.7221994 17.98249969 +C 7.10593742 2.40772702 17.1493244 +H 5.00638321 2.18505308 17.61527383 +H 6.05417232 2.44134797 19.03090083 +H 5.67175242 3.79543795 17.93213845 +H 8.15496547 2.96209873 18.68273276 +O 7.00924843 -0.90528986 17.64849764 +C 7.05666417 -0.13687004 16.54409518 +H 7.15172267 1.14388801 17.07094246 +H 6.49595855 -1.71670259 17.45237285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2292, +label = "CN[Pt] + CO[Pt] <=> N=[Pt] + COC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27393e-14,'m^2/(molecule*s)'), n=1.51884, Ea=(228.581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07345, dn = +|- 0.00913222, dEa = +|- 0.0575145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01229206 1.64373049 12.65352506 +Pt 2.82135376 1.62489509 12.55266075 +Pt 5.696606 1.62354417 12.64747963 +Pt 1.44833131 4.0856666 12.57374179 +Pt 4.27420749 4.10420883 12.593193 +Pt 7.08804145 4.10357806 12.58768939 +Pt 2.83087658 6.55754003 12.64683312 +Pt 5.66558764 6.50322799 12.65512039 +Pt 8.52109265 6.57003535 12.60084459 +Pt 0.07455966 0.02581986 14.95152903 +Pt 2.86842445 0.0357041 14.91791669 +Pt 5.7384413 0.00843675 15.08179962 +Pt 1.48120012 2.47574654 14.93643278 +Pt 4.21332476 2.45138119 14.81701433 +Pt 7.2025445 2.56166851 14.98304235 +Pt 2.90650648 4.91028258 14.92500516 +Pt 5.72315378 4.94874901 15.1161351 +Pt 8.61663731 4.96713201 14.83758541 +N 6.46779982 3.69722675 16.56833756 +C 5.87793078 1.94434244 17.69264877 +H 5.63843345 2.14825201 18.73443387 +H 5.07230436 1.98771507 16.98514442 +H 6.8959985 1.71275475 17.45618398 +H 7.25099265 4.16999576 17.03567481 +O 5.77848426 -0.06708313 17.26101368 +C 4.80907852 -0.8137035 17.98143322 +H 5.04088279 -0.72199454 19.04959953 +H 3.78303036 -0.46296633 17.80225443 +H 4.87794373 -1.87321938 17.70144813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2293, +label = "[Pt]CCC[Pt] + NN[Pt] <=> [Pt]CCC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.31706e-14,'m^2/(molecule*s)'), n=1.63437, Ea=(104.902,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01636, dn = +|- 0.00209069, dEa = +|- 0.0131671 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {16,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {17,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {8,S} +17 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00947348 1.63025306 12.65092041 +Pt 2.86209621 1.6373254 12.61736611 +Pt 5.6668669 1.64131561 12.64021152 +Pt 1.42832662 4.08567291 12.57603628 +Pt 4.26446152 4.0634776 12.62107228 +Pt 7.09462101 4.0448698 12.63747273 +Pt 2.86474121 6.54056018 12.60992731 +Pt 5.66204153 6.54678866 12.61145079 +Pt 8.5007034 6.52557797 12.56672053 +Pt 0.08370766 -0.03595814 15.01163753 +Pt 2.90599588 0.0009628 14.91607317 +Pt 5.68607653 -0.02069795 14.87323594 +Pt 1.47501858 2.47090608 14.89142649 +Pt 4.27395176 2.4638035 15.12584695 +Pt 7.10938565 2.49113832 15.09138437 +Pt 2.85833011 4.89041131 14.90441301 +Pt 5.72065387 4.91223812 14.89540205 +Pt 8.55153701 4.92351332 14.92310223 +C 5.68679488 1.84059955 17.71919909 +C 6.96596644 2.34699959 17.08653829 +C 4.42168619 2.54850788 17.20581009 +H 5.74107897 1.97037599 18.81441767 +H 5.56782594 0.76461828 17.52409251 +H 7.44018347 3.17688631 17.62017208 +H 7.82795011 1.25809281 17.20319078 +H 4.43485264 3.60736945 17.47009563 +H 3.52367948 2.07610797 17.61537001 +N -0.20026684 -0.84806829 17.97771404 +N 0.0746527 0.25130638 17.136336 +H -0.1698137 -0.58534231 18.96098341 +H -1.10624419 -1.23268503 17.72526212 +H 0.99810469 0.6097335 17.40110881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2294, +label = "[Pt]N=C + O[Pt] <=> O=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69285e-13,'m^2/(molecule*s)'), n=1.09759, Ea=(21.6752,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06972, dn = +|- 0.00868357, dEa = +|- 0.0546889 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02450454 1.63039675 12.64326199 +Pt 2.85589153 1.63298049 12.641354 +Pt 5.66156456 1.594116 12.59323885 +Pt 1.4161036 4.05306456 12.57933553 +Pt 4.26318281 4.04968062 12.63581158 +Pt 7.06202183 4.0480162 12.63154586 +Pt 2.84013695 6.49664997 12.57651431 +Pt 5.66118099 6.49976408 12.59869538 +Pt 8.48412101 6.49736543 12.57414442 +Pt -0.00981175 -0.07265324 14.91663759 +Pt 2.8401551 -0.06864571 14.91061464 +Pt 5.66097693 -0.18174953 14.87147997 +Pt 1.41510724 2.36654849 14.94337796 +Pt 4.2193104 2.29298179 15.00094529 +Pt 7.10174812 2.28661758 14.99684894 +Pt 2.81666359 4.79849628 14.90830235 +Pt 5.66697744 4.96069209 14.9863342 +Pt 8.51050317 4.79707968 14.90177551 +N 5.7055213 4.65157634 16.98071456 +C 5.8083752 5.45296124 17.95740545 +H 5.87046671 6.53304246 17.8282826 +H 5.83534482 5.04793443 18.97071768 +O 5.65995872 2.26581162 16.50767448 +H 5.67125619 3.39925826 16.95577848 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2295, +label = "CN[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26855e-07,'m^2/(molecule*s)'), n=0.524104, Ea=(55.8265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01434, dn = +|- 0.00183434, dEa = +|- 0.0115526 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02339103 1.64726461 12.63021335 +Pt 2.81232931 1.63542225 12.61379372 +Pt 5.66710216 1.65898654 12.63181236 +Pt 1.40375067 4.07645156 12.61795216 +Pt 4.22702446 4.09972666 12.58726534 +Pt 7.05922605 4.07895624 12.62789381 +Pt 2.83609718 6.55402285 12.61781329 +Pt 5.65119698 6.55510664 12.61849349 +Pt 8.46329453 6.55796638 12.59262822 +Pt -0.06560192 0.00116568 15.00768704 +Pt 2.86740841 -0.02697768 15.0540695 +Pt 5.61366907 -0.00436341 14.90533385 +Pt 1.38209248 2.49950547 14.99737441 +Pt 4.19008923 2.48944321 14.90164893 +Pt 6.96096542 2.51346383 15.05657215 +Pt 2.78880153 4.92576212 14.93006777 +Pt 5.59966026 4.92891622 14.91191325 +Pt 8.46819948 4.93933531 14.90999499 +N 7.2612684 2.43887728 17.12553443 +C 6.19430082 1.92017122 17.99316123 +H 6.51543301 1.99863138 19.03775609 +H 5.25908882 2.47761138 17.87343062 +H 6.00263373 0.87238852 17.75510442 +H 7.51104108 3.38340326 17.4239814 +O 2.62920076 0.14029264 17.98536375 +C 0.92869717 1.0960557 16.44990815 +C 2.11002813 0.42247849 16.94297409 +H -0.02897328 1.67498221 17.07789452 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2296, +label = "CC=C[Pt] + ON[Pt] <=> ON=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9956e-12,'m^2/(molecule*s)'), n=1.63252, Ea=(133.909,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02183, dn = +|- 0.00278183, dEa = +|- 0.0175199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03117252 1.64171778 12.59266918 +Pt 2.81919927 1.65081689 12.61729136 +Pt 5.62618549 1.64469174 12.6322836 +Pt 1.38835639 4.08967161 12.59421026 +Pt 4.21658715 4.07612316 12.61531709 +Pt 7.06722419 4.05074926 12.6498738 +Pt 2.80093569 6.54499479 12.59265565 +Pt 5.66745329 6.52686889 12.54700978 +Pt 8.51701696 6.54716978 12.66084921 +Pt 0.00817326 -0.03248173 14.84158218 +Pt 2.75437336 -0.00828145 14.8954682 +Pt 5.56814997 0.02132157 15.04251522 +Pt 1.30431025 2.46488108 14.91198443 +Pt 4.0327236 2.53253306 15.0514253 +Pt 7.00460738 2.46248966 15.03615584 +Pt 2.73778019 4.95343309 14.90633305 +Pt 5.6074212 4.92292514 14.90050598 +Pt 8.42082172 4.91037983 14.95881575 +C 2.63729717 0.92734158 18.21709181 +C 3.24526312 2.28212598 18.13179169 +C 4.1344723 2.76195895 17.20545381 +H 3.06841308 0.23098609 17.49303024 +H 2.75608899 0.52383825 19.22908846 +H 1.55813596 0.97320161 18.02559934 +H 2.99464172 2.94589987 18.96217972 +H 4.49208375 3.77070712 17.40653057 +O 7.12816814 0.67614926 17.50866222 +N 6.24041776 1.25254681 16.54308639 +H 5.12743584 1.95426724 17.01088692 +H 7.09749424 1.30778252 18.25213127 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2297, +label = "CC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.10613e-06,'m^2/(molecule*s)'), n=-0.0568666, Ea=(246.64,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05806, dn = +|- 0.00727119, dEa = +|- 0.0457938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00561762 1.64075584 12.60229104 +Pt 2.83455103 1.64045543 12.60200506 +Pt 5.66147484 1.63510289 12.62080288 +Pt 1.41501939 4.09144626 12.58763652 +Pt 4.25317492 4.10065887 12.61036492 +Pt 7.07057939 4.1004982 12.61076624 +Pt 2.8128681 6.55985665 12.63430221 +Pt 5.66184436 6.5212588 12.61559084 +Pt 8.51096989 6.55981811 12.63485041 +Pt 0.02284531 0.00232529 14.92448808 +Pt 2.80361121 0.00160994 14.92411038 +Pt 5.66011936 -0.02394937 15.06939104 +Pt 1.41211288 2.45903139 14.92107675 +Pt 4.19002817 2.47448052 14.96604172 +Pt 7.12558849 2.47623822 14.96797083 +Pt 2.81200379 4.91221697 14.91279833 +Pt 5.65953248 4.93734823 15.11306868 +Pt 8.50795799 4.91193722 14.91313569 +C 5.65698018 2.85170013 17.57086619 +C 5.65337237 3.17584229 16.18297266 +H 4.74282766 3.08883793 18.1203254 +H 6.56897381 3.09765283 18.1191842 +H 5.66191136 1.51847675 17.47781437 +O 5.67785377 -1.528889 18.88411383 +C 5.67122324 -0.80118382 17.95344026 +C 5.66811439 0.13992882 17.02671939 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2298, +label = "O=CC=[Pt] + [Pt]C#N <=> O=CC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.87252e-05,'m^2/(molecule*s)'), n=-0.0115276, Ea=(114.155,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06304, dn = +|- 0.00787567, dEa = +|- 0.0496007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05707989 1.67618944 12.58817868 +Pt 2.92318407 1.70632825 12.62350839 +Pt 5.70671424 1.69193464 12.64140487 +Pt 1.47360939 4.13121681 12.58549989 +Pt 4.30152966 4.12171195 12.67505796 +Pt 7.11851262 4.14192755 12.59728483 +Pt 2.8396541 6.60132603 12.66888228 +Pt 5.69410823 6.56555234 12.59842627 +Pt 8.54922566 6.59938663 12.60344993 +Pt 0.13817516 0.10131008 14.92059238 +Pt 2.9271388 0.13434951 14.88402289 +Pt 5.77293583 0.08380935 15.10922554 +Pt 1.59112416 2.55542077 14.91632832 +Pt 4.47178536 2.636862 15.33461363 +Pt 7.30669809 2.53611703 14.91855907 +Pt 2.9305435 4.99942297 14.95097784 +Pt 5.81568106 5.12216773 15.06426727 +Pt 8.65394371 5.01315621 14.89314284 +O 7.39014562 2.71564542 18.09408294 +C 6.78758004 3.631231 17.58306648 +C 6.14033266 3.52864159 16.20078684 +H 6.78344149 4.644622 18.03206372 +H 4.7767747 1.62003998 16.69051518 +N 5.16476708 0.30887051 18.20183265 +C 5.30763444 0.39936337 17.02503655 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2299, +label = "C[Pt] + OC#[Pt] <=> C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4784e-15,'m^2/(molecule*s)'), n=2.64231, Ea=(250.971,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01559, dn = +|- 0.00199281, dEa = +|- 0.0125507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {7,S} {8,S} +7 *1 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00916697 1.60804374 12.66788059 +Pt 2.83556681 1.62101883 12.58118139 +Pt 5.68145189 1.62432119 12.61892907 +Pt 1.42347964 4.07473568 12.58172772 +Pt 4.25774435 4.07305521 12.59154872 +Pt 7.09154285 4.03946146 12.63341954 +Pt 2.86528963 6.53296663 12.63691624 +Pt 5.65191363 6.53772439 12.63207662 +Pt 8.49842355 6.5210078 12.56994765 +Pt 0.05239959 -0.09921834 15.09258482 +Pt 2.8909034 -0.02556812 14.91593706 +Pt 5.65398742 -0.03328356 14.89890286 +Pt 1.45604574 2.44085661 14.90389362 +Pt 4.24881104 2.42182433 14.91054378 +Pt 7.09883677 2.482625 15.07599135 +Pt 2.83724815 4.83877234 14.91744494 +Pt 5.70291021 4.85964666 14.90826627 +Pt 8.53632094 4.90784397 14.92247919 +C 7.10973609 2.3822113 17.05509686 +H 7.75074784 3.09144834 17.58400957 +H 6.16145403 2.16508884 17.55216413 +H 7.79608243 1.19191944 17.24506716 +O 0.36555897 -0.64292315 17.95412115 +C -0.06103773 0.08960162 16.95464362 +H 0.12905053 -0.26400133 18.82034329 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2300, +label = "OC=[Pt] + N[Pt] <=> OC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.64881e-13,'m^2/(molecule*s)'), n=1.64703, Ea=(83.3682,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03285, dn = +|- 0.00416371, dEa = +|- 0.0262229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01055664 1.65084786 12.65028825 +Pt 2.81299993 1.63617338 12.60312683 +Pt 5.68995726 1.63216746 12.62638316 +Pt 1.38726065 4.07460448 12.64350164 +Pt 4.22860183 4.07639046 12.57556017 +Pt 7.07575508 4.07960441 12.61966762 +Pt 2.82188929 6.53518826 12.58406333 +Pt 5.65356589 6.5461838 12.57701247 +Pt 8.49882231 6.50848794 12.62076414 +Pt -0.04128384 -0.00349851 14.90755796 +Pt 2.84771083 -0.0528746 14.90801012 +Pt 5.6491795 -0.01784391 14.94813589 +Pt 1.5394906 2.36379307 14.97900362 +Pt 4.28474597 2.42895992 14.90016169 +Pt 7.04379757 2.484914 15.11960923 +Pt 2.79614262 4.91283611 14.90150303 +Pt 5.56804338 4.94151495 14.86287669 +Pt 8.42702781 4.88491579 15.10709311 +O 6.71427632 4.16045597 17.49173019 +C 7.65882712 3.67894637 16.63216735 +H 8.7469858 3.13919242 17.10502145 +H 7.15112413 4.65336973 18.20802848 +N 1.43712692 2.45094406 17.05106519 +H 1.40212163 1.52076512 17.4665927 +H 2.23444125 2.9469563 17.44856587 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2301, +label = "CN[Pt] + O=CO[Pt] <=> CNOC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28797e-07,'m^2/(molecule*s)'), n=-0.957262, Ea=(141.456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0045, dn = +|- 0.000577949, dEa = +|- 0.00363991 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} +6 *2 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *2 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00364181 1.63773253 12.57292472 +Pt 2.82426786 1.64371175 12.5851834 +Pt 5.65333763 1.64388237 12.59103145 +Pt 1.41164073 4.09380937 12.58102419 +Pt 4.26295173 4.10829644 12.64255772 +Pt 7.06653111 4.10259935 12.61647622 +Pt 2.82462972 6.54937617 12.59151967 +Pt 5.65868263 6.5099474 12.66901245 +Pt 8.48704062 6.54942733 12.59439777 +Pt -0.04514626 0.06666811 14.91531206 +Pt 2.82460483 0.05498649 14.92713873 +Pt 5.63827524 0.02643869 14.92728153 +Pt 1.3898131 2.4837748 14.92640781 +Pt 4.20295355 2.45443538 14.9116414 +Pt 7.07737318 2.46449332 14.87930886 +Pt 2.77179796 4.93823002 14.91095727 +Pt 5.60915506 4.96258096 15.08845636 +Pt 8.493434 4.93361867 14.91188602 +N 5.70709404 4.7861173 17.06484813 +C 5.13165807 5.74914384 18.00190565 +H 5.57036748 6.73141435 17.792259 +H 4.05488703 5.81575872 17.85685896 +H 5.36319734 5.45245258 19.02523332 +H 6.58406708 4.37947655 17.41158568 +O 4.76723316 3.14950629 17.73605486 +O 6.87969034 2.63699088 18.40942241 +C 5.68107232 2.38872984 18.27680048 +H 5.24469468 1.42902185 18.62113092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2302, +label = "CN=N[Pt] + vacantX <=> CN=N[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.49748e-14,'m^2/(molecule*s)'), n=2.0561, Ea=(14.8045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00463, dn = +|- 0.00059475, dEa = +|- 0.00374572 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 +products: +1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {2,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01656364 1.64901314 12.65387223 +Pt 2.84489252 1.64172451 12.61338905 +Pt 5.66815922 1.64236937 12.60831378 +Pt 1.42125689 4.08500776 12.59034964 +Pt 4.25910847 4.08512959 12.60873754 +Pt 7.07915834 4.0867934 12.61037519 +Pt 2.84073749 6.54290954 12.59147692 +Pt 5.66716217 6.52576731 12.6214499 +Pt 8.49810928 6.54169116 12.58678005 +Pt 0.02190109 -0.00882033 14.94475926 +Pt 2.85274883 0.00138843 14.93044912 +Pt 5.67680696 -0.02062035 14.90680288 +Pt 1.44802149 2.45745058 14.94327581 +Pt 4.2060311 2.44000222 14.98318943 +Pt 7.16917227 2.41450627 15.01172367 +Pt 2.818687 4.92426571 14.91462525 +Pt 5.65912964 4.96574389 14.99844832 +Pt 8.53182619 4.92236067 14.9066403 +N 5.85081291 3.17028381 17.54503604 +N 5.82873512 3.21729572 16.31653969 +C 4.77431031 3.77308504 18.3442129 +H 4.1907854 4.47971153 17.74784804 +H 4.1324443 2.96267673 18.7010032 +H 5.23127109 4.26464455 19.20230175 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2303, +label = "CCC#[Pt] + ON=[Pt] <=> CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52871e-05,'m^2/(molecule*s)'), n=-0.29519, Ea=(172.81,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01685, dn = +|- 0.00215295, dEa = +|- 0.0135592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02930429 1.6950786 12.60897501 +Pt 2.80637104 1.64575473 12.67474226 +Pt 5.65797286 1.69309201 12.65397906 +Pt 1.4233364 4.11470907 12.58477819 +Pt 4.25253365 4.12524249 12.64936222 +Pt 7.05288278 4.13270206 12.63283564 +Pt 2.80007953 6.58212512 12.58630008 +Pt 5.64668678 6.58978773 12.60008479 +Pt 8.47421395 6.57775697 12.6626117 +Pt -0.10288708 0.11909602 14.87157214 +Pt 2.78769159 0.03471021 15.15286878 +Pt 5.62719073 0.11407433 14.96760286 +Pt 1.3666651 2.52470603 14.99623471 +Pt 4.17329781 2.50543536 14.98521847 +Pt 6.98479605 2.55080341 15.1191826 +Pt 2.81445389 5.00882895 14.93689937 +Pt 5.52511427 5.01754404 14.98149754 +Pt 8.57794918 4.98122684 14.92392515 +C 8.95286941 3.13247797 17.70260333 +C 7.99630335 2.49163664 18.71091418 +C 8.32260731 3.46849046 16.3415805 +H 9.82449972 2.4827786 17.5686942 +H 9.32918283 4.08084992 18.09803034 +H 8.53668022 2.31521083 19.64180199 +H 7.61312099 1.5401349 18.33727758 +H 7.14451948 3.14567049 18.92908694 +O 6.90823485 5.44356634 17.44446691 +N 6.24217903 6.06241599 16.57073772 +H 7.57680972 4.49825104 16.85856272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2304, +label = "O=C(O)[Pt] + vacantX <=> O=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.37112e-13,'m^2/(molecule*s)'), n=1.75016, Ea=(51.2423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02261, dn = +|- 0.00288007, dEa = +|- 0.0181386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *2 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {3,D} {4,D} +6 *5 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00105867 1.64732071 12.63401814 +Pt 2.84195047 1.64581281 12.5899175 +Pt 5.68818144 1.65489295 12.62184193 +Pt 1.42710054 4.09778759 12.59169094 +Pt 4.25775291 4.09917309 12.59580082 +Pt 7.08755942 4.08466793 12.61482954 +Pt 2.84987777 6.55524846 12.60805003 +Pt 5.66472148 6.55483978 12.60474321 +Pt 8.5034923 6.55259071 12.58542274 +Pt 0.01114709 0.03520286 15.03033594 +Pt 2.84368556 0.02645262 14.91504119 +Pt 5.6723657 0.02195767 14.91294123 +Pt 1.44622615 2.48572855 14.91380383 +Pt 4.26329339 2.47908231 14.91470347 +Pt 7.0967547 2.48411697 15.09990304 +Pt 2.85145054 4.93726909 14.92117712 +Pt 5.68039618 4.93942569 14.9161969 +Pt 8.51553278 4.93587902 14.90794457 +O 7.74759783 1.37846055 17.70810249 +O 6.66917976 3.41110936 17.7461253 +C 7.18914365 2.41675424 17.29923175 +H 8.21567981 0.54289111 16.56560371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2305, +label = "CC(C)[Pt] + O=[Pt] <=> CC(C)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12587e-11,'m^2/(molecule*s)'), n=0.800065, Ea=(108.763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03364, dn = +|- 0.00426316, dEa = +|- 0.0268493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02403641 1.64692799 12.64192691 +Pt 2.83058038 1.64923601 12.57658023 +Pt 5.68540593 1.64673723 12.64145576 +Pt 1.40358346 4.09337665 12.57383547 +Pt 4.25762932 4.0934928 12.57338903 +Pt 7.07770671 4.08340964 12.61377107 +Pt 2.83085005 6.5459105 12.58219974 +Pt 5.64134146 6.5836949 12.6400836 +Pt 8.5144442 6.58373256 12.64037589 +Pt 0.03045461 -0.04839854 14.97027183 +Pt 2.83082275 0.02474406 14.94818838 +Pt 5.63192118 -0.04843847 14.97154074 +Pt 1.41701092 2.45030948 14.88767141 +Pt 4.24276528 2.45050471 14.8864545 +Pt 7.07698859 2.65571677 15.08580031 +Pt 2.83022219 4.8356578 14.86524811 +Pt 5.65770127 4.94654519 14.9167121 +Pt 8.49670591 4.94687142 14.91694179 +C 8.32400183 2.84964218 17.87211744 +C 5.81080698 2.82692131 17.86472317 +C 7.07313542 2.4551315 17.12988966 +H 8.25397644 2.52963938 18.91971263 +H 8.43277236 3.94449778 17.8717022 +H 9.23414124 2.42525495 17.44043846 +H 5.88191489 2.51508056 18.91463666 +H 5.67980737 3.91923475 17.85617135 +H 4.91243783 2.38123192 17.43016506 +H 7.08071414 1.147146 16.88356079 +O 7.07974202 -0.03196497 16.48464559 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2306, +label = "ON[Pt] + vacantX <=> [Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.90733e-13,'m^2/(molecule*s)'), n=1.83138, Ea=(38.3452,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02501, dn = +|- 0.00318241, dEa = +|- 0.0200427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,S} {5,S} +3 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {3,S} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *4 X u0 p0 c0 {2,vdW} +5 *3 H u0 p0 c0 {6,S} +6 *5 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01185362 1.63234088 12.62817781 +Pt 2.8315693 1.6330622 12.57684205 +Pt 5.67979185 1.65997638 12.65658455 +Pt 1.40888422 4.09445721 12.5894002 +Pt 4.23580379 4.09371719 12.60228224 +Pt 7.07010834 4.07073699 12.63985756 +Pt 2.83055757 6.54529548 12.60808573 +Pt 5.65218705 6.54078736 12.59475001 +Pt 8.48240291 6.54583203 12.57627347 +Pt -0.02065431 -0.01451198 15.01342414 +Pt 2.79282002 0.00344044 14.92475275 +Pt 5.60715679 -0.03936931 14.90676225 +Pt 1.42157566 2.46381629 14.88483876 +Pt 4.1703377 2.46166005 14.92561145 +Pt 6.99233482 2.45930438 15.02396745 +Pt 2.80287624 4.91476054 14.93995207 +Pt 5.61237215 4.94962351 14.93384779 +Pt 8.47654467 4.93503638 14.91344627 +O 7.79785709 1.36470007 17.60649613 +N 7.21704132 2.33074932 16.96486889 +H 6.87728594 3.04468128 17.61575328 +H 8.19962368 0.56555326 16.61632575 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2307, +label = "[Pt]CCC=[Pt] + C=[Pt] <=> C#[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.63368e-08,'m^2/(molecule*s)'), n=0.408492, Ea=(130.542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01314, dn = +|- 0.00168173, dEa = +|- 0.0105915 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 *4 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *2 X u0 p0 c0 {3,S} +12 *3 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01948691 1.61682172 12.68765461 +Pt 2.8188359 1.63525265 12.58641756 +Pt 5.67604817 1.62015364 12.65304122 +Pt 1.44057974 4.08977879 12.63597142 +Pt 4.2442371 4.08480533 12.58381955 +Pt 7.10312465 4.05531272 12.59232019 +Pt 2.81846037 6.54511985 12.63711172 +Pt 5.65886621 6.55065629 12.58592878 +Pt 8.51891919 6.55824986 12.64276148 +Pt 0.01821717 -0.01974066 15.03653385 +Pt 2.820956 0.00279582 14.92048159 +Pt 5.62315163 0.04781666 15.14029043 +Pt 1.40156992 2.44033681 14.94212873 +Pt 4.21596978 2.45259531 14.88346678 +Pt 7.07757871 2.46522799 15.14846441 +Pt 2.81122302 4.86756194 15.01503304 +Pt 5.71232855 4.88201551 14.85460881 +Pt 8.48419796 4.89728109 14.91356536 +C 6.66709101 1.14188018 17.85228387 +C 6.69082856 2.52427573 17.19932125 +C 6.00828414 0.01121984 17.08582703 +H 7.7025845 0.85417039 18.06968442 +H 6.16391302 1.21675847 18.82933036 +H 7.46599125 3.15095717 17.64586565 +H 5.72290683 3.01793078 17.30977855 +H 5.36432683 -0.66054663 17.6610513 +C 3.76932537 5.93848087 16.41288337 +H 4.42819851 5.55697466 17.20254958 +H 2.83649569 6.44205126 17.04056044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2308, +label = "CC(O)[Pt] + N[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.91392e-13,'m^2/(molecule*s)'), n=1.59827, Ea=(166.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01769, dn = +|- 0.00225898, dEa = +|- 0.014227 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0240951 1.61196517 12.68697046 +Pt 2.84850231 1.6192862 12.59539174 +Pt 5.71265112 1.62697675 12.61743715 +Pt 1.43449366 4.05829175 12.59413289 +Pt 4.27383167 4.07040186 12.58786942 +Pt 7.10865072 4.04265555 12.62197216 +Pt 2.8684661 6.52697049 12.60846037 +Pt 5.65859231 6.53188292 12.64206264 +Pt 8.50751992 6.51365917 12.56721448 +Pt 0.07160855 -0.04693798 15.03384574 +Pt 2.91749312 -0.03799037 14.90749111 +Pt 5.68641628 -0.04061043 14.88272033 +Pt 1.49544536 2.45136164 15.00130191 +Pt 4.29879813 2.418295 14.88885239 +Pt 7.09620622 2.43329284 15.17199553 +Pt 2.86924972 4.86390064 14.90159213 +Pt 5.73466346 4.84228541 14.91878003 +Pt 8.54211543 4.88083832 14.92023112 +O 8.20635597 1.6559847 17.84103465 +C 5.79751694 1.89315947 17.95621363 +C 7.14453334 2.31710692 17.3837367 +H 4.9980324 2.55585937 17.61987621 +H 5.8634161 1.93924204 19.05023277 +H 5.53966658 0.87057773 17.66945599 +H 7.35925655 3.39460514 17.49635755 +H 10.16148234 2.52897425 16.54739377 +N -0.04114659 -0.03735153 17.03694103 +H -0.79571719 -0.56110834 17.47550335 +H 0.82995864 -0.18355488 17.54242784 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2309, +label = "[Pt]C=N + O[Pt] <=> N=C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.79943e-13,'m^2/(molecule*s)'), n=1.67531, Ea=(42.5273,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03409, dn = +|- 0.00431923, dEa = +|- 0.0272024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,D} {7,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 N u0 p1 c0 {6,D} {7,S} +6 *4 C u0 p0 c0 {5,D} {8,D} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01130821 1.63632311 12.61914561 +Pt 2.86181895 1.6406353 12.62963711 +Pt 5.67717772 1.64203983 12.63882971 +Pt 1.42146603 4.07543169 12.59066854 +Pt 4.25673768 4.07126684 12.61011264 +Pt 7.08631635 4.06273612 12.61391887 +Pt 2.83979487 6.53309229 12.58017466 +Pt 5.67038244 6.54059599 12.57337666 +Pt 8.49901671 6.53119191 12.58129496 +Pt 0.01760025 -0.04126899 14.91777589 +Pt 2.82918178 -0.05070249 14.91603568 +Pt 5.68009014 -0.04833022 14.89618627 +Pt 1.41547207 2.42458121 14.91861359 +Pt 4.22110528 2.40820291 14.9869069 +Pt 7.13689357 2.42951472 15.08979729 +Pt 2.83347949 4.89377893 14.90639213 +Pt 5.67731452 4.90692268 14.89053571 +Pt 8.51326037 4.89524507 14.90915242 +N 8.00227933 2.64033482 17.88748014 +C 7.05972776 2.54156483 17.10504192 +H 5.77473311 2.49443566 17.2394377 +H 7.90744572 2.6913071 18.89769584 +O 4.46742049 2.3888815 17.09929021 +H 4.04550232 3.19110998 17.45121497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2310, +label = "O=C=C=[Pt] + vacantX <=> O=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.92224e-06,'m^2/(molecule*s)'), n=0.0789778, Ea=(70.8671,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01476, dn = +|- 0.0018877, dEa = +|- 0.0118887 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 {2,D} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {5,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,D} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01738042 1.63382673 12.6228122 +Pt 2.83285148 1.63337576 12.62128898 +Pt 5.65586297 1.63429668 12.61257564 +Pt 1.40886516 4.07913466 12.59149665 +Pt 4.23598196 4.07391674 12.61358007 +Pt 7.07513244 4.07330309 12.61444933 +Pt 2.81685162 6.53784954 12.60607095 +Pt 5.6557331 6.5155665 12.58911812 +Pt 8.49510602 6.537832 12.60645522 +Pt 0.00954925 -0.0556444 14.92887599 +Pt 2.7937586 -0.05539695 14.9284569 +Pt 5.64784649 -0.02268711 14.97612494 +Pt 1.40030279 2.42431173 14.91947265 +Pt 4.12439839 2.40829636 14.99784729 +Pt 7.16907292 2.40550303 15.00760387 +Pt 2.79608775 4.90419379 14.92373215 +Pt 5.6487821 4.89557309 14.94961691 +Pt 8.49959763 4.90299273 14.92403097 +O 5.5727259 2.30496885 18.77675828 +C 5.60765623 2.34332435 17.6077724 +C 5.64261308 2.39291442 16.27901472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2311, +label = "[Pt]CCC=[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01347e-14,'m^2/(molecule*s)'), n=1.4384, Ea=(275.893,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01648, dn = +|- 0.0021055, dEa = +|- 0.0132604 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *3 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02946869 1.5922445 12.66842238 +Pt 2.82282131 1.62261351 12.5728352 +Pt 5.6853771 1.66062782 12.58941968 +Pt 1.38396209 4.07311741 12.64022995 +Pt 4.23591359 4.07518295 12.59304503 +Pt 7.12033222 4.0595027 12.71204704 +Pt 2.82677332 6.50056072 12.5961532 +Pt 5.62314893 6.53037192 12.62272143 +Pt 8.45908349 6.49997457 12.58263486 +Pt -0.05877649 -0.05484369 15.07830538 +Pt 2.77476956 -0.01523228 14.89517573 +Pt 5.59516371 0.00467093 14.7649085 +Pt 1.38993188 2.37075592 14.89574655 +Pt 4.23785676 2.38410537 14.90103037 +Pt 7.06794486 2.45211255 15.21722611 +Pt 2.8582775 4.75554716 14.94068635 +Pt 5.64742257 4.85467181 14.90181029 +Pt 8.4236373 4.90554186 15.2326647 +C 7.96581209 1.12005802 17.81913365 +C 7.08421144 2.27845999 17.31672639 +C 7.60247805 -0.03098835 16.92263971 +H 9.02779143 1.37353291 17.78505035 +H 7.70221411 0.88971741 18.86422319 +H 7.41277617 3.22703572 17.72317572 +H 6.0374885 2.10482128 17.57984744 +H 6.50077005 -0.04497433 16.84907109 +C -0.11408027 5.54650954 17.34154051 +C 1.16464548 5.03350556 17.13353783 +C 2.44150445 4.98761519 16.88979785 +H -0.85866604 5.01004727 17.91738979 +H -0.23655383 6.62964095 17.37602771 +H 3.26326395 5.96504039 17.28889796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2312, +label = "CC#[Pt] + NN=[Pt] <=> CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.2735e-08,'m^2/(molecule*s)'), n=0.604531, Ea=(205.42,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01336, dn = +|- 0.00171045, dEa = +|- 0.0107724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01888011 1.5929647 12.58609138 +Pt 2.82974831 1.6288891 12.56223129 +Pt 5.66036711 1.59665196 12.57799217 +Pt 1.38981282 4.12050532 12.63353715 +Pt 4.26712554 4.07619133 12.63727562 +Pt 7.09617053 4.067683 12.61939976 +Pt 2.86889052 6.52778296 12.66313694 +Pt 5.66192363 6.49226985 12.62143615 +Pt 8.48005807 6.528712 12.66892646 +Pt -0.00823877 -0.1297553 15.07300549 +Pt 2.87339219 -0.00193547 14.89559631 +Pt 5.68159968 -0.09269537 14.95954019 +Pt 1.41027159 2.50045292 14.86929559 +Pt 4.24927004 2.38073761 14.90501096 +Pt 7.09114242 2.28890913 14.85224776 +Pt 2.82867799 4.83112865 14.96901001 +Pt 5.67225389 4.69169399 15.07594818 +Pt 8.46547256 4.8454893 15.23226241 +C 7.0757581 3.70805634 17.78354005 +C 7.01074851 4.61279263 16.57987252 +H 7.6877533 4.18138224 18.56163064 +H 6.06958325 3.54562956 18.1863566 +H 7.5181015 2.731879 17.55879163 +N 6.08974817 6.91528098 17.50492665 +N 5.79345762 7.54194963 16.41649077 +H 5.29295519 6.78674854 18.13920153 +H 6.62517789 5.8806132 17.23295984 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2313, +label = "CN=[Pt] + O=[Pt] <=> N#[Pt] + CO[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000371498,'m^2/(molecule*s)'), n=-0.359148, Ea=(321.611,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10322, dn = +|- 0.0126567, dEa = +|- 0.0797116 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,D} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 N u0 p1 c0 {8,T} +8 *5 X u0 p0 c0 {7,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00657608 1.62766274 12.60898682 +Pt 2.83601714 1.62775782 12.60834818 +Pt 5.66174831 1.63131185 12.61119972 +Pt 1.41457757 4.07838418 12.58473764 +Pt 4.25051307 4.08700039 12.60267084 +Pt 7.07228694 4.0866584 12.60308863 +Pt 2.80729298 6.54960797 12.6425067 +Pt 5.66174279 6.49939308 12.613707 +Pt 8.5158872 6.54966865 12.64263445 +Pt 0.03507622 -0.0335754 14.91925432 +Pt 2.79304535 -0.03291885 14.91957139 +Pt 5.65960095 -0.01973131 15.07153982 +Pt 1.41419485 2.43428648 14.91699534 +Pt 4.15678484 2.41304563 14.96242945 +Pt 7.16563046 2.41272407 14.96391965 +Pt 2.80884636 4.88776259 14.90252673 +Pt 5.66042722 4.93171722 15.10236173 +Pt 8.51241558 4.8880968 14.90228331 +N 5.66088212 3.14674534 15.99776747 +C 5.64193089 2.38549914 18.16734729 +H 6.57181855 2.932935 18.2014692 +H 4.72554426 2.95597571 18.17872055 +H 5.62157246 1.41387392 18.63187116 +O 5.67088619 0.37767725 16.91225991 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2314, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28459e-13,'m^2/(molecule*s)'), n=1.66062, Ea=(115.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01386, dn = +|- 0.00177309, dEa = +|- 0.0111668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01591419 1.62830495 12.64737253 +Pt 2.8387565 1.63444392 12.57841981 +Pt 5.68678863 1.62880715 12.64561015 +Pt 1.40707745 4.07826407 12.57409856 +Pt 4.26184165 4.07867671 12.57306616 +Pt 7.08083299 4.06366616 12.60972828 +Pt 2.83422698 6.53533417 12.59752739 +Pt 5.64648736 6.56837009 12.64004581 +Pt 8.51803628 6.56707164 12.64152735 +Pt 0.03071316 -0.07852259 15.01959294 +Pt 2.83954483 -0.00312423 14.94347055 +Pt 5.64868887 -0.06155187 15.02103858 +Pt 1.43016649 2.42041986 14.90059286 +Pt 4.25980186 2.42159731 14.9015749 +Pt 7.09441394 2.62394349 15.08737197 +Pt 2.83936506 4.79496384 14.8658938 +Pt 5.66767016 4.91656766 14.91100493 +Pt 8.5097357 4.92218754 14.91324387 +O 8.35411547 2.87282661 17.76449537 +C 6.02753362 2.97199298 18.01179646 +C 7.18335893 2.4679489 17.19190319 +H 5.0882691 2.53664192 17.67216781 +H 5.96089033 4.06347011 17.93758796 +H 6.18956332 2.71153551 19.06373562 +H 7.13690067 1.21154902 17.0083905 +H 9.10432071 2.57320751 17.20400242 +N 7.08320847 -0.06562975 16.48197937 +H 7.06885559 -0.88575323 17.1015276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2315, +label = "C=C=C[Pt] + CN[Pt] <=> CN=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61758e-15,'m^2/(molecule*s)'), n=1.60452, Ea=(74.9764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03196, dn = +|- 0.00405369, dEa = +|- 0.02553 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00240573 1.5830884 12.58872624 +Pt 2.84914414 1.61753116 12.64743736 +Pt 5.63940135 1.62565729 12.6299781 +Pt 1.38110139 4.0549706 12.56007704 +Pt 4.24969716 4.06459875 12.61656902 +Pt 7.04777249 4.13246497 12.56267233 +Pt 2.8076107 6.52798194 12.59946118 +Pt 5.59074935 6.50868743 12.75604631 +Pt 8.48949244 6.56770029 12.66247923 +Pt -0.08794443 -0.07983947 15.15038051 +Pt 2.73822672 -0.07825889 15.00677533 +Pt 5.5924367 -0.10643925 15.01790694 +Pt 1.36580801 2.3761636 14.90077969 +Pt 4.13655162 2.33107513 15.06977134 +Pt 7.14247267 2.55099432 14.777871 +Pt 2.75038292 4.79819669 14.82528002 +Pt 5.55740031 4.86061757 15.18399067 +Pt 8.45874118 4.89963531 14.90032672 +C 4.22270249 2.89355854 17.16502159 +C 5.4573478 3.37317013 16.63586631 +C 6.73283563 2.75717576 16.79063732 +H 4.25999367 2.03307055 17.83057061 +H 3.39768432 3.57026378 17.34222842 +H 7.47657772 3.24381966 17.42305354 +N 6.90859258 0.14803877 16.59106581 +C 6.87011736 -0.73393143 17.76169146 +H 7.75571106 -0.5593301 18.38182785 +H 5.971662 -0.51219645 18.34887073 +H 6.838831 -1.78573434 17.47127457 +H 6.78708472 1.42543908 16.91550443 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2316, +label = "O=CC[Pt] + OCO[Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89613e-19,'m^2/(molecule*s)'), n=2.70718, Ea=(31.9915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04009, dn = +|- 0.0050638, dEa = +|- 0.0318917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {10,S} {14,S} +9 O u0 p2 c0 {10,S} {13,S} +10 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {9,S} {12,S} {14,vdW} +8 O u0 p2 c0 {9,S} {13,S} +9 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00278303 1.62004688 12.61282426 +Pt 2.82883278 1.63809585 12.58529629 +Pt 5.66173358 1.64260942 12.58577391 +Pt 1.41801144 4.09670971 12.57932416 +Pt 4.26272036 4.10149429 12.62405487 +Pt 7.06467069 4.10988673 12.60971459 +Pt 2.83519298 6.54828167 12.60949221 +Pt 5.6404748 6.53198484 12.67542545 +Pt 8.48579476 6.54577662 12.58104601 +Pt -0.00334208 0.05974129 15.00853522 +Pt 2.84460618 0.02107185 14.91152465 +Pt 5.63638135 0.01537389 14.89713012 +Pt 1.42593944 2.49038871 14.91719606 +Pt 4.23186019 2.4481929 14.91012569 +Pt 7.07532304 2.48251415 14.88732228 +Pt 2.8159404 4.9005701 14.90653763 +Pt 5.65873776 4.8856297 15.11006471 +Pt 8.50577084 4.92115193 14.91051142 +O 3.74046415 3.95583164 18.25673616 +C 5.80766554 4.71481747 17.19987738 +C 4.41771558 4.79428086 17.72140557 +H 6.38504129 5.58370457 17.51563104 +H 6.27373868 3.76277857 17.46735329 +H 4.01900233 6.0763038 17.51706359 +O 1.54038891 0.86730767 18.25405147 +O -0.33040376 -0.11261719 17.14750821 +C 0.14455183 0.82969953 18.12695254 +H -0.25120969 0.5034272 19.09164897 +H -0.2752786 1.80121546 17.84693883 +H 1.91424699 1.42695024 17.55199447 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2317, +label = "O=CC[Pt] + [Pt]N=C <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.66017e-15,'m^2/(molecule*s)'), n=1.75571, Ea=(116.391,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02033, dn = +|- 0.0025931, dEa = +|- 0.0163313 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01846054 1.61967843 12.62292022 +Pt 2.83927502 1.63794059 12.58721639 +Pt 5.66214069 1.62525791 12.62185014 +Pt 1.44713986 4.09206038 12.62170949 +Pt 4.2643474 4.1022238 12.63602747 +Pt 7.06391886 4.10255635 12.60407518 +Pt 2.82132788 6.55082112 12.58424564 +Pt 5.66635766 6.53206566 12.62981393 +Pt 8.50878506 6.55683303 12.62024061 +Pt -0.02981858 0.06453747 14.93641713 +Pt 2.82273985 0.03916557 14.91697231 +Pt 5.59986914 0.05595454 15.07984771 +Pt 1.41534784 2.4705103 14.93323911 +Pt 4.22939178 2.46890651 14.92024478 +Pt 7.0872148 2.47588399 14.90892106 +Pt 2.77700098 4.9189725 14.95058657 +Pt 5.74875275 4.86387504 15.05872331 +Pt 8.49232429 4.90773869 14.90289129 +O 6.9068119 5.45976037 18.96612446 +C 5.57084736 4.97496447 17.07094495 +C 6.51708364 5.78214558 17.84745767 +H 5.31125088 4.03141789 17.5598329 +H 4.29607133 5.75164817 17.02180177 +H 6.8542268 6.74020178 17.38238053 +N 3.35614872 6.258601 16.45395878 +C 2.20946279 6.93018022 16.97545806 +H 2.44139901 7.85580972 17.50554944 +H 1.52270817 6.27913602 17.5203873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2318, +label = "CC(O)=[Pt] + N=[Pt] <=> N[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000893695,'m^2/(molecule*s)'), n=-1.11788, Ea=(55.7003,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0469, dn = +|- 0.00590567, dEa = +|- 0.0371938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0253592 1.60822813 12.67780701 +Pt 2.8325661 1.61327578 12.5852692 +Pt 5.69067917 1.60798218 12.67867497 +Pt 1.4233157 4.05198459 12.5901499 +Pt 4.24148061 4.05161298 12.58964361 +Pt 7.07987673 4.02779747 12.59272731 +Pt 2.83248225 6.51688578 12.60081524 +Pt 5.65336114 6.53704275 12.60857584 +Pt 8.50604642 6.5364163 12.60970672 +Pt 0.08218014 -0.10624142 15.03272298 +Pt 2.83469145 -0.06376726 14.92416057 +Pt 5.5872727 -0.10646138 15.03534977 +Pt 1.43118046 2.38007674 14.91784561 +Pt 4.2357319 2.37977342 14.9183414 +Pt 7.08041342 2.42481936 15.20450901 +Pt 2.83349943 4.78867407 14.93145924 +Pt 5.68612074 4.83833412 14.87143233 +Pt 8.47513495 4.83804154 14.87468676 +O 7.08642378 1.39463814 17.87152904 +C 7.07551322 3.70403247 18.00621333 +C 7.07654342 2.47153026 17.14847394 +H 6.92350573 4.61475547 17.43618359 +H 6.30425773 3.59469924 18.77507199 +H 8.04425743 3.75236724 18.51822087 +H 7.09430058 0.55673903 17.27934531 +N 11.32996671 6.62991151 16.2921282 +H 11.32976193 5.90244233 17.01815014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2319, +label = "CC[Pt] + C=C=C=[Pt] <=> CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6174e-13,'m^2/(molecule*s)'), n=1.6573, Ea=(193.292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02662, dn = +|- 0.00338463, dEa = +|- 0.0213163 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01203401 1.61085116 12.62699138 +Pt 2.81905075 1.63522391 12.57948769 +Pt 5.65442305 1.63480516 12.59222513 +Pt 1.39770023 4.0834806 12.57419351 +Pt 4.25273792 4.09714435 12.63104302 +Pt 7.04021889 4.10489823 12.63899143 +Pt 2.83383839 6.54621691 12.62156142 +Pt 5.63604668 6.52916395 12.65758995 +Pt 8.48256633 6.536662 12.5824622 +Pt -0.03876006 0.02646467 15.06269178 +Pt 2.82686201 0.0064898 14.89571889 +Pt 5.61428272 -0.00084285 14.91024463 +Pt 1.40374645 2.47254947 14.91366012 +Pt 4.21508379 2.43552857 14.9051878 +Pt 7.0530886 2.46888653 14.90984467 +Pt 2.77694942 4.8850832 14.89513375 +Pt 5.63682534 4.89210598 15.15052355 +Pt 8.48289127 4.90436557 14.92400335 +C 4.81485831 4.09511631 18.02065103 +C 5.56136528 5.0651849 17.14486724 +H 5.32265046 3.12353577 17.9866726 +H 3.78589752 3.93864733 17.69092261 +H 4.81370248 4.44142457 19.0613121 +H 6.50811231 5.42389387 17.56140266 +H 4.89298533 6.18110011 17.24335521 +C -1.10803199 0.89792614 19.19150274 +C -0.5717182 0.38350923 18.09897336 +C -0.07882936 -0.09857371 17.01315167 +H -0.61180992 1.68235811 19.75530487 +H -2.0760552 0.56303936 19.55452833 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2320, +label = "NN=[Pt] + C=[Pt] <=> C[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000349381,'m^2/(molecule*s)'), n=-0.440628, Ea=(96.409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01658, dn = +|- 0.00211876, dEa = +|- 0.0133439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03809197 1.61319203 12.66475127 +Pt 2.81805562 1.61313647 12.59187845 +Pt 5.67231846 1.63350518 12.65490232 +Pt 1.40170491 4.09332997 12.55774551 +Pt 4.22164052 4.0662165 12.57226974 +Pt 7.07799517 4.04723471 12.59987217 +Pt 2.84664316 6.55158506 12.66913846 +Pt 5.64637643 6.5358467 12.60585946 +Pt 8.46181201 6.55301621 12.61925024 +Pt -0.03964947 -0.10775872 15.09773285 +Pt 2.80735601 -0.05956982 15.03888667 +Pt 5.59711309 -0.06014447 14.93782102 +Pt 1.39156893 2.47389856 14.85090263 +Pt 4.19064829 2.40249923 14.92254736 +Pt 7.03423274 2.38772948 15.16513658 +Pt 2.78166362 4.83265721 14.92472444 +Pt 5.63094804 4.78911848 14.82882492 +Pt 8.47688284 4.86820368 14.90024078 +N 7.12312772 1.84767867 17.94497176 +N 6.96740976 2.73820083 17.13278852 +H 7.03979 2.21624964 18.91305378 +H 8.41808167 -0.15800399 16.70761746 +C 1.50500892 -0.03752323 16.63105319 +H 1.62517706 -0.92909311 17.24753593 +H 1.53910975 0.87832501 17.2192615 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2321, +label = "CC=[Pt] + vacantX <=> [Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56906e-13,'m^2/(molecule*s)'), n=1.53368, Ea=(24.4077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03251, dn = +|- 0.00412243, dEa = +|- 0.025963 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {3,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0250858 1.64299922 12.61892335 +Pt 2.85156298 1.65545003 12.65837698 +Pt 5.65750236 1.64207313 12.61408031 +Pt 1.40488742 4.08458031 12.58952516 +Pt 4.24472461 4.09231997 12.61534852 +Pt 7.06320129 4.08735315 12.61946905 +Pt 2.82228861 6.54128487 12.58798461 +Pt 5.6503282 6.525296 12.62157622 +Pt 8.47861217 6.54313388 12.5899966 +Pt -0.03703404 -8.834e-05 14.9336314 +Pt 2.77597605 -0.03015919 14.93746886 +Pt 5.62994745 -0.0339601 14.90873635 +Pt 1.34228622 2.45026592 14.93436827 +Pt 4.13231391 2.40662044 15.01932075 +Pt 7.05853093 2.43123179 15.0411484 +Pt 2.76855558 4.92262279 14.90862529 +Pt 5.61877352 4.93455988 15.05037623 +Pt 8.48435155 4.91859765 14.91447775 +C 6.088186 3.504269 17.74277668 +C 5.72931643 3.33304019 16.27723731 +H 7.04017934 4.03262642 17.82086416 +H 5.31910008 4.08299636 18.26436566 +H 6.18395441 2.52892684 18.23050021 +H 4.53583148 2.66636686 16.59989668 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2322, +label = "NN[Pt] + C$[Pt] <=> NN=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29892e-14,'m^2/(molecule*s)'), n=1.77826, Ea=(94.5183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02827, dn = +|- 0.00359165, dEa = +|- 0.0226201 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 C u0 p0 c0 {8,Q} +8 *2 X u0 p0 c0 {7,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 *3 N u0 p1 c0 {4,S} {8,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01850877 1.62837361 12.58308778 +Pt 2.83299297 1.62955244 12.58689439 +Pt 5.67064544 1.63482421 12.59020204 +Pt 1.42582729 4.08881014 12.5916801 +Pt 4.25641215 4.1073204 12.62877835 +Pt 7.08265371 4.10771453 12.6332535 +Pt 2.81840642 6.56166216 12.63826454 +Pt 5.67378215 6.49277981 12.6497293 +Pt 8.52525731 6.56374016 12.63529625 +Pt 0.0519816 -0.00744081 14.92599394 +Pt 2.8320664 0.00362433 14.93179845 +Pt 5.68175392 0.05908439 15.20849 +Pt 1.43741654 2.47159823 14.93202655 +Pt 4.18685233 2.47950965 14.9130227 +Pt 7.18272969 2.45533542 14.90508535 +Pt 2.81139574 4.95825295 14.93125329 +Pt 5.70748903 4.91769746 15.16295066 +Pt 8.55877104 4.95992965 14.92795349 +N 6.75327872 4.63021821 17.84758906 +N 5.76275615 4.25510672 17.07568617 +H 7.27993327 5.47182561 17.62650999 +H 7.16749725 3.95623189 18.48597181 +H 5.67022809 2.91068466 16.96940145 +C 5.67912975 1.88069609 16.06798676 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2323, +label = "O=C(O)[Pt] + [Pt] <=> O=C=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.54136e-12,'m^2/(molecule*s)'), n=1.16416, Ea=(68.4566,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03016, dn = +|- 0.003828, dEa = +|- 0.0241086 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {6,D} +6 *4 C u0 p0 c0 {5,D} {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00087843 1.62510412 12.58392148 +Pt 2.83258761 1.61749403 12.59385956 +Pt 5.662751 1.62100078 12.59749975 +Pt 1.41530012 4.07448675 12.58709248 +Pt 4.26884785 4.08521653 12.63804848 +Pt 7.05707081 4.0877003 12.64218268 +Pt 2.83195528 6.52575956 12.59292407 +Pt 5.67065413 6.51449256 12.63685809 +Pt 8.48920261 6.52816253 12.60549534 +Pt -0.00862645 -0.01203665 14.90166358 +Pt 2.84730287 -0.0160777 15.00756161 +Pt 5.66278044 -0.0324224 14.92640605 +Pt 1.42335064 2.41805264 14.92043819 +Pt 4.23441084 2.40081581 14.91823339 +Pt 7.09273 2.40737521 14.91277236 +Pt 2.81457541 4.87147544 14.91687849 +Pt 5.65523386 4.86116936 15.13004894 +Pt 8.51581144 4.87335939 14.91839271 +O 6.14631198 6.28470822 17.61853404 +O 5.47366944 4.08891395 17.95763534 +C 5.68678482 4.87998785 17.09677952 +H 6.66270083 6.16543288 18.44115161 +H 6.70955263 6.88838002 16.65273017 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2324, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32289e-14,'m^2/(molecule*s)'), n=1.36088, Ea=(68.7046,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04401, dn = +|- 0.00554939, dEa = +|- 0.0349499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,D} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03773811 1.65962664 12.63510408 +Pt 2.77563637 1.61550171 12.54730365 +Pt 5.69659126 1.62674286 12.57781694 +Pt 1.44264954 4.12803323 12.61677192 +Pt 4.25736005 4.14529396 12.58091606 +Pt 7.07748507 4.10854823 12.65701721 +Pt 2.82259144 6.53356036 12.72293549 +Pt 5.69045071 6.52725535 12.73819173 +Pt 8.49594673 6.57413318 12.63007566 +Pt 0.03367722 0.06793637 14.96533454 +Pt 2.81035779 0.05757655 15.13432996 +Pt 5.7708685 0.03458849 15.0963415 +Pt 1.38035137 2.50755958 14.89201535 +Pt 4.20543309 2.49530896 14.67091848 +Pt 7.1250663 2.49745469 15.13830434 +Pt 2.84840316 4.96198462 15.2623418 +Pt 5.80694756 4.96066924 15.27900572 +Pt 8.58760734 4.96269345 14.90080734 +C 4.97719583 3.27335453 17.26499679 +C 6.36113485 3.46841946 16.77038891 +C 4.23638397 3.88314473 16.14723162 +H 4.75476562 3.54369735 18.29957299 +H 7.12948938 3.73032162 17.49775274 +N 4.33547949 0.98170778 16.12154986 +H 4.6087758 1.89945294 17.03068952 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2325, +label = "C=[Pt] + O=[Pt] <=> C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.12605e-06,'m^2/(molecule*s)'), n=0.0858338, Ea=(117.794,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02305, dn = +|- 0.00293638, dEa = +|- 0.0184933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {3,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01667877 1.64861016 12.63322241 +Pt 2.82914643 1.63456258 12.58823847 +Pt 5.68243207 1.64571172 12.61018887 +Pt 1.41855283 4.08807088 12.58804477 +Pt 4.24508466 4.06356789 12.63879407 +Pt 7.08252385 4.06426288 12.63336869 +Pt 2.81045909 6.54797834 12.63843375 +Pt 5.66813017 6.54115721 12.58096868 +Pt 8.49304522 6.53567414 12.58823862 +Pt 0.05659865 -0.00592105 14.9191542 +Pt 2.79967545 -0.0185271 14.93184621 +Pt 5.73481852 -0.04154363 14.93259781 +Pt 1.42719245 2.46707254 14.91117945 +Pt 4.24744501 2.53385747 14.93229605 +Pt 7.10741804 2.46798647 15.13939166 +Pt 2.84399533 4.91078069 14.92588494 +Pt 5.68637121 4.95479065 14.91985427 +Pt 8.51263612 4.90558991 14.91164431 +C 6.55225508 2.14603984 16.93232982 +H 5.96325228 2.87421865 17.4826887 +H 6.89694822 1.27684789 17.48578677 +O 4.59011769 1.01416175 16.29706432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2326, +label = "CC(O)[Pt] + [Pt] <=> OC=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48027e-10,'m^2/(molecule*s)'), n=0.329315, Ea=(206.709,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04401, dn = +|- 0.00554861, dEa = +|- 0.034945 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01147164 1.646806 12.63248591 +Pt 2.8322368 1.64376737 12.58636617 +Pt 5.6763059 1.65447831 12.63712228 +Pt 1.41316145 4.1017192 12.59243735 +Pt 4.24571867 4.09796872 12.60098985 +Pt 7.07521863 4.07242725 12.64720429 +Pt 2.83599538 6.55468901 12.61026343 +Pt 5.65239561 6.55057584 12.60377742 +Pt 8.48805078 6.54796137 12.58144848 +Pt -0.01961266 0.03815398 15.01208537 +Pt 2.81612155 0.0171551 14.91854536 +Pt 5.62697298 5.616e-05 14.91452203 +Pt 1.43266839 2.48717677 14.90005492 +Pt 4.23074096 2.47420186 14.92297613 +Pt 7.07440359 2.44777685 15.13919733 +Pt 2.8241095 4.93161646 14.92915995 +Pt 5.64351842 4.94158211 14.92922752 +Pt 8.48883631 4.93220301 14.92892305 +O 7.34936463 3.42720251 17.85349902 +C 8.42458402 1.06178434 17.97317893 +C 7.09760545 2.29119437 17.16084617 +H 8.58005685 -0.02515453 18.02841352 +H 7.9108038 1.30826366 18.90411591 +H 9.3783611 1.57922263 17.90487886 +H 6.22638144 1.77883428 17.56214921 +H 7.91043585 4.02142846 17.3142242 +H -0.30439762 0.72338749 16.62026557 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2327, +label = "CC(=O)[Pt] + [Pt]C=N <=> N=C=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.35197e-13,'m^2/(molecule*s)'), n=1.94751, Ea=(188.432,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06709, dn = +|- 0.00836581, dEa = +|- 0.0526876 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02439681 1.64651574 12.64323526 +Pt 2.80632257 1.64449144 12.60055286 +Pt 5.65527632 1.64873866 12.6095176 +Pt 1.40740988 4.05877102 12.64004141 +Pt 4.2307277 4.09439365 12.59140046 +Pt 7.06185012 4.08830597 12.6090293 +Pt 2.83989142 6.55491425 12.62831949 +Pt 5.63897407 6.55593717 12.59469744 +Pt 8.49779505 6.53830935 12.56718102 +Pt -0.03398251 0.04071801 15.04222831 +Pt 2.86652269 -0.0190103 14.87113038 +Pt 5.64069245 0.02141426 14.9176485 +Pt 1.37136788 2.46675887 15.07138704 +Pt 4.19500659 2.4791946 14.91010185 +Pt 6.9628644 2.52754638 15.04696832 +Pt 2.80143652 4.93055072 14.9375254 +Pt 5.6165533 4.94350572 14.90691141 +Pt 8.47118368 4.92387014 14.90900887 +O 6.1490479 1.55422311 17.74402428 +C 7.32915562 3.65670396 18.05369706 +C 7.01328323 2.33396277 17.37085615 +H 7.45503632 3.45713355 19.12280265 +H 8.23118543 4.11467756 17.64888113 +H 6.48538339 4.33733272 17.91884408 +N 1.56442684 0.78918828 17.57883 +C 0.84922176 1.22852481 16.64636365 +H -0.36138266 1.7690229 17.03899614 +H 1.20589215 0.56845441 18.50350185 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2328, +label = "O=CC#[Pt] + vacantX <=> O=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13376e-11,'m^2/(molecule*s)'), n=1.02667, Ea=(60.75,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00539, dn = +|- 0.000692799, dEa = +|- 0.00436323 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {3,T} +6 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {6,T} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *3 X u0 p0 c0 {3,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00422257 1.63771364 12.58629287 +Pt 2.83342869 1.653405 12.6029948 +Pt 5.65262748 1.6531609 12.6028492 +Pt 1.41964336 4.10829014 12.62173551 +Pt 4.24306559 4.1039237 12.62185379 +Pt 7.06504971 4.10859076 12.6224631 +Pt 2.82735276 6.54593923 12.62073156 +Pt 5.65789387 6.54617044 12.62103276 +Pt 8.48961659 6.55231832 12.59642266 +Pt -0.00883502 0.03740183 14.96863845 +Pt 2.84432055 0.04795531 14.92822285 +Pt 5.63255321 0.04793971 14.92824485 +Pt 1.38413671 2.44364541 14.92387873 +Pt 4.23893168 2.47062092 14.97604469 +Pt 7.09308878 2.44362443 14.924524 +Pt 2.71992915 4.9155336 15.03097889 +Pt 5.75901177 4.91557178 15.03421569 +Pt 8.48608042 4.9216079 14.92584493 +O 4.23732593 3.79690747 18.31964902 +C 4.22245057 4.8462536 17.7048889 +C 4.23897831 4.90216695 16.21546379 +H 4.19231825 5.83784958 18.19718396 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2329, +label = "O[Pt] + [Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.76687e-12,'m^2/(molecule*s)'), n=0.833069, Ea=(26.4712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0126, dn = +|- 0.00161293, dEa = +|- 0.0101582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {5,S} +5 *4 X u0 p0 c0 {4,S} +products: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {4,S} {5,vdW} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,vdW} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00424929 1.65495247 12.61669172 +Pt 2.83057845 1.65841962 12.58317499 +Pt 5.66427807 1.66738311 12.61493289 +Pt 1.41057557 4.11654956 12.59049484 +Pt 4.24020743 4.11646225 12.60092442 +Pt 7.065406 4.07917142 12.6568473 +Pt 2.83511287 6.57083991 12.60548035 +Pt 5.64899276 6.56578034 12.60673078 +Pt 8.48055566 6.5592735 12.5774569 +Pt -0.0224155 0.0662741 15.02561429 +Pt 2.80854905 0.06591494 14.9212046 +Pt 5.62241104 0.04226014 14.89334843 +Pt 1.42721422 2.52482207 14.89359477 +Pt 4.2168119 2.51759425 14.91721278 +Pt 7.05170267 2.56046086 15.02167077 +Pt 2.81483182 4.97186428 14.92987287 +Pt 5.63076728 5.00216608 14.94010389 +Pt 8.4868677 4.98954699 14.91864578 +O 7.33299595 2.1086273 17.05012733 +H 6.4751437 1.79112011 17.38310823 +H 8.06180267 0.76851383 16.43755584 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2330, +label = "CCC(=O)[Pt] + C=C(O)[Pt] <=> C=C(O)C(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.16511e-16,'m^2/(molecule*s)'), n=0.947744, Ea=(79.5227,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02062, dn = +|- 0.00262994, dEa = +|- 0.0165633 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00347476 1.60996245 12.63571296 +Pt 2.83428851 1.65208481 12.56609234 +Pt 5.66994561 1.64847836 12.58127119 +Pt 1.41009776 4.089676 12.57206146 +Pt 4.27793011 4.11851396 12.6455339 +Pt 7.04666853 4.12295158 12.65881802 +Pt 2.85119503 6.55091768 12.6111952 +Pt 5.65321024 6.5168223 12.66737701 +Pt 8.50328328 6.54082542 12.57044503 +Pt -0.01753122 0.07207953 15.06411444 +Pt 2.87390167 0.05156066 14.83488695 +Pt 5.66010208 0.02585566 14.89617412 +Pt 1.42777097 2.50198924 14.91667906 +Pt 4.25117836 2.47790626 14.88382111 +Pt 7.07869684 2.49345132 14.90246902 +Pt 2.80855133 4.90783868 14.88888897 +Pt 5.67099088 4.91880816 15.45988682 +Pt 8.51481775 4.9280248 14.91795087 +O 6.85666519 4.1843866 18.05775727 +C 4.50523611 3.64335311 18.19455379 +C 4.74840193 2.19464181 18.64353428 +C 5.74548654 4.27584236 17.58526986 +H 3.66495531 3.7153436 17.50432191 +H 4.27307461 4.26958291 19.06681012 +H 5.55526443 2.14517545 19.37636193 +H 3.83627422 1.79681743 19.09303475 +H 5.00957082 1.56188534 17.79241952 +O 6.53985505 6.85686758 17.62725139 +C 4.23324564 7.00783778 17.18116943 +C 5.45521929 6.26830159 17.08521727 +H 3.32638701 6.42727923 17.31881336 +H 4.28036262 7.91752974 17.77979788 +H 7.29017327 6.22903745 17.58777939 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2331, +label = "[Pt]CCC[Pt] + C=[Pt] <=> [Pt]CCC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.02378e-07,'m^2/(molecule*s)'), n=0.520483, Ea=(119.659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01155, dn = +|- 0.00147971, dEa = +|- 0.0093192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02634818 1.64778342 12.61778462 +Pt 2.84576569 1.64925173 12.61737088 +Pt 5.66742981 1.65001161 12.64285323 +Pt 1.4421944 4.09897102 12.63655972 +Pt 4.23963026 4.07768303 12.64266589 +Pt 7.09206819 4.07192218 12.60561198 +Pt 2.83655111 6.50651579 12.63396401 +Pt 5.66044764 6.5524265 12.5678946 +Pt 8.49698386 6.54315354 12.58242623 +Pt 0.01692269 0.02789431 14.91306857 +Pt 2.83103288 -0.00456926 14.90630424 +Pt 5.67420097 -0.00032532 14.89343643 +Pt 1.39000203 2.44466643 14.90276331 +Pt 4.24555757 2.43586893 15.05788067 +Pt 7.08243819 2.47764349 15.13915572 +Pt 2.88273879 4.89784462 15.14683103 +Pt 5.7019024 4.94147025 14.85345828 +Pt 8.50553341 4.92325755 14.90658786 +C 5.56642315 2.14880109 17.78244984 +C 6.86299984 2.7163235 17.20902679 +C 4.26645139 2.46894003 17.06930765 +H 5.48903142 2.44291599 18.84336319 +H 5.6113 1.04941956 17.77733277 +H 6.93379675 3.79201077 17.38893996 +H 7.73048953 2.2260699 17.6579169 +H 3.40353695 1.95690138 17.5051492 +H 3.91880995 3.6574597 17.27468596 +C 3.10440632 4.78547306 17.08902835 +H 2.25480753 4.45103638 17.68709737 +H 3.78155359 5.48233405 17.5868973 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2332, +label = "C=CC=[Pt] + N=[Pt] <=> C=CC=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.04075e-10,'m^2/(molecule*s)'), n=0.155681, Ea=(137.369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03025, dn = +|- 0.00383915, dEa = +|- 0.0241788 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0244239 1.67439208 12.63767533 +Pt 2.82583176 1.66810749 12.566912 +Pt 5.68108356 1.67645368 12.6408119 +Pt 1.3926267 4.13866484 12.64403946 +Pt 4.26337836 4.1389448 12.64332772 +Pt 7.07522862 4.09550168 12.63030143 +Pt 2.82795662 6.56728903 12.59800913 +Pt 5.65404466 6.56721053 12.59742545 +Pt 8.49460302 6.56937317 12.59531996 +Pt -0.0155133 0.04128067 14.92937407 +Pt 2.82194852 0.11329991 14.90477153 +Pt 5.66432282 0.04276334 14.92865158 +Pt 1.43270037 2.47725651 14.9174461 +Pt 4.20598318 2.47647012 14.9114189 +Pt 7.06026928 2.45790919 15.1589453 +Pt 2.82656217 4.95039188 14.9445336 +Pt 5.59556481 4.93887363 14.98290716 +Pt 8.55624626 4.94863582 14.97467573 +C 6.06536404 2.94661808 17.99332258 +C 6.29508534 3.12716237 19.31631243 +C 7.13778988 2.93953865 17.04142855 +H 5.05459984 2.77752736 17.63638803 +H 5.48866294 3.09304097 20.03848943 +H 7.29451649 3.30038386 19.69996846 +H 8.13271944 3.11076257 17.45007032 +N 7.07999535 5.26828759 16.31639125 +H 7.06861456 6.03135892 17.00351255 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2333, +label = "[Pt]CCC=[Pt] + O=CC#[Pt] <=> [Pt]CCC[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14271e-14,'m^2/(molecule*s)'), n=1.47774, Ea=(117.92,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01378, dn = +|- 0.00176345, dEa = +|- 0.0111062 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {14,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {6,S} +15 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0030812 1.67098106 12.67145499 +Pt 2.80670305 1.64899805 12.61451945 +Pt 5.68992867 1.6119047 12.64372193 +Pt 1.41352168 4.08556352 12.60501754 +Pt 4.2563502 4.08731175 12.58387601 +Pt 7.08621215 4.06865003 12.63461825 +Pt 2.85149851 6.54332642 12.61049429 +Pt 5.67885189 6.54166456 12.5720935 +Pt 8.51538425 6.55029638 12.641279 +Pt 0.08540477 0.02020804 14.88579604 +Pt 2.83576204 0.02861915 14.9184592 +Pt 5.72042604 -0.01759831 15.05546919 +Pt 1.42308106 2.45917828 15.15799157 +Pt 4.26895455 2.43482812 14.87568987 +Pt 7.03457025 2.44434586 15.19702928 +Pt 2.90204581 4.89329163 14.93739424 +Pt 5.67018766 4.91084851 14.90234499 +Pt 8.42593329 4.92291555 14.98271559 +C 5.9240934 1.12763862 17.78173461 +C 6.85423567 2.27364944 17.28302235 +C 6.26984636 -0.07254955 16.95454311 +H 6.12925233 0.95367955 18.84824268 +H 4.8779403 1.41481432 17.66344105 +H 7.8731599 2.11580668 17.6386567 +H 6.47588566 3.23497915 17.63816421 +H 7.2605421 -0.48112267 17.17399603 +O 9.59699881 4.23035186 18.57488384 +C 9.79456847 4.73259024 17.50280755 +C 9.93045434 4.23698821 16.13542831 +H 9.91896739 5.98960692 17.42296412 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2334, +label = "C=CC#[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.97536e-14,'m^2/(molecule*s)'), n=2.82353, Ea=(236.463,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03011, dn = +|- 0.00382154, dEa = +|- 0.024068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00733706 1.63997393 12.64801454 +Pt 2.8562278 1.64998931 12.59047501 +Pt 5.67717889 1.65022473 12.62280749 +Pt 1.432424 4.10334573 12.55924312 +Pt 4.27261182 4.10467669 12.59923182 +Pt 7.09679713 4.07427048 12.64218276 +Pt 2.86825534 6.58125245 12.66028343 +Pt 5.6538352 6.54562215 12.65268789 +Pt 8.54645101 6.5513228 12.61332773 +Pt 0.17945169 -0.04323851 15.14542254 +Pt 2.89385686 0.00185934 14.88691508 +Pt 5.60048314 -0.00921421 15.04197544 +Pt 1.4378201 2.50651719 14.85910465 +Pt 4.17126981 2.48623516 14.96682531 +Pt 7.11880298 2.40996262 15.1322923 +Pt 2.80936125 4.92323969 14.87252502 +Pt 5.71571195 4.94523133 15.03834651 +Pt 8.53973976 4.91262995 14.91448689 +C 5.52077064 2.9705813 17.53079067 +C 5.44366865 3.49889171 18.74918141 +C 5.56914489 3.30366437 16.18210251 +H 5.9098896 1.57953735 17.31531107 +H 5.49222053 4.57554688 18.90202537 +H 5.35050394 2.88061081 19.63475867 +C 7.69146761 0.05092708 17.12109592 +C 9.03346626 0.480569 17.26654921 +C 6.63878833 0.85046542 16.52287044 +H 7.40124918 -0.92128375 17.51698695 +H 9.27111534 1.5382929 17.29641808 +H 9.74513495 -0.17813915 17.75074611 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2335, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.825e-14,'m^2/(molecule*s)'), n=1.30451, Ea=(93.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03811, dn = +|- 0.00481891, dEa = +|- 0.0303494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04190071 1.67470136 12.63871706 +Pt 2.80712037 1.62433947 12.57846257 +Pt 5.67634057 1.64411254 12.61582172 +Pt 1.44860492 4.09975449 12.61458912 +Pt 4.28237974 4.11494835 12.61321728 +Pt 7.09418006 4.10549832 12.62626655 +Pt 2.84358066 6.50616603 12.61505364 +Pt 5.69697472 6.53317349 12.68389449 +Pt 8.48496168 6.57706203 12.62720642 +Pt 0.00293572 0.05631769 14.90028799 +Pt 3.00568497 0.00461263 15.22955938 +Pt 5.77548422 -0.00952205 14.93519562 +Pt 1.32338053 2.45591798 14.92241241 +Pt 4.28461055 2.4407367 14.85492355 +Pt 7.04509495 2.49658583 15.12020939 +Pt 2.94559568 4.94275958 15.14748885 +Pt 5.84424519 5.10959145 15.06041734 +Pt 8.64858105 4.97292454 14.88437869 +C 5.22116609 4.19905497 17.03690024 +C 6.50212628 3.70218257 16.64337717 +C 3.97581978 3.79363322 16.44475548 +H 5.17756834 4.86921697 17.89817154 +H 7.33205581 3.96643336 17.2979655 +N 2.71839571 1.78385362 16.14288676 +H 3.12883515 2.66085018 16.87777235 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2336, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83885e-19,'m^2/(molecule*s)'), n=2.62925, Ea=(62.4757,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01456, dn = +|- 0.00186279, dEa = +|- 0.0117318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00581014 1.60711383 12.62854574 +Pt 2.83495083 1.63580761 12.583102 +Pt 5.66810589 1.63454995 12.59150391 +Pt 1.41181666 4.08028539 12.5696305 +Pt 4.26256922 4.09339344 12.61900499 +Pt 7.05624858 4.102949 12.6358646 +Pt 2.84393426 6.54326489 12.6148969 +Pt 5.65100992 6.52677212 12.65065523 +Pt 8.49700217 6.53421068 12.58093212 +Pt -0.00939747 0.038445 15.01674221 +Pt 2.86480113 0.00583295 14.89643168 +Pt 5.64924344 -0.00141945 14.91649428 +Pt 1.45253419 2.47514104 14.92407912 +Pt 4.25516905 2.43475373 14.91299366 +Pt 7.09542808 2.45506205 14.91170531 +Pt 2.8288595 4.886871 14.89548629 +Pt 5.71812798 4.85769477 15.10312255 +Pt 8.54071377 4.90184315 14.91965426 +O 5.10289488 3.9218591 17.82281975 +C 5.7586259 4.91698988 17.13684147 +H 6.75261444 5.12000271 17.55505846 +H 5.04013894 6.08756452 17.19980562 +H 5.69476102 3.4976126 18.4657954 +O 0.46091713 0.88989481 17.91674162 +N 0.07186557 -0.20884531 17.09657924 +H -0.84502738 -0.45924869 17.48141274 +H 1.16534532 1.32704236 17.39442799 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2337, +label = "CC(=O)[Pt] + [Pt] <=> O=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46011e-08,'m^2/(molecule*s)'), n=-0.295581, Ea=(182.157,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.13421, dn = +|- 0.0162257, dEa = +|- 0.102189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,D} +8 *4 C u0 p0 c0 {7,D} {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03283659 1.65316745 12.66824544 +Pt 2.82090663 1.6326227 12.59419663 +Pt 5.67923232 1.64155823 12.63306195 +Pt 1.41371198 4.0815697 12.59515287 +Pt 4.24490049 4.08742456 12.58495166 +Pt 7.07996902 4.06832208 12.63302595 +Pt 2.83474104 6.54225445 12.59556817 +Pt 5.65869022 6.54788834 12.59446499 +Pt 8.48837078 6.54144438 12.58536367 +Pt -0.0336978 -0.04071192 14.95465176 +Pt 2.87735876 -0.02709189 14.95568993 +Pt 5.64988213 -0.02601131 14.92089 +Pt 1.43398208 2.50161565 14.95320754 +Pt 4.22931164 2.45994607 14.89734222 +Pt 7.06232177 2.4605009 15.15431073 +Pt 2.83262643 4.90293025 14.92342472 +Pt 5.64614227 4.91463016 14.89722419 +Pt 8.50955555 4.92747422 14.92023547 +O 6.21226877 2.95967056 17.98754987 +C 8.84515978 1.4231109 18.1559129 +C 6.72718701 2.656482 16.99296802 +H 8.17753747 1.80609718 18.90973758 +H 8.80961526 0.37157304 17.91223366 +H 9.73448052 1.98550075 17.91207641 +H 9.9605256 0.79120246 15.7263887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2338, +label = "CN=[Pt] + NN=[Pt] <=> CN[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50453e-07,'m^2/(molecule*s)'), n=0.552332, Ea=(118.912,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01619, dn = +|- 0.00206857, dEa = +|- 0.0130278 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05161323 1.58636922 12.5609393 +Pt 2.87421488 1.63208884 12.67374641 +Pt 5.65461096 1.62795598 12.58994599 +Pt 1.41182019 4.07970986 12.57432859 +Pt 4.25420931 4.08196932 12.61975212 +Pt 7.0770381 4.09953808 12.60940604 +Pt 2.83657559 6.55092189 12.61309025 +Pt 5.63261191 6.4849637 12.75006541 +Pt 8.49678504 6.55292545 12.62327532 +Pt 0.03725875 -0.03987223 15.13368039 +Pt 2.79291404 -0.02718046 14.98602916 +Pt 5.57624326 -0.02581607 15.00414191 +Pt 1.4242714 2.46376377 14.91815588 +Pt 4.15625164 2.46864049 15.04797719 +Pt 7.16954007 2.50968871 14.75566489 +Pt 2.76829564 4.91514924 14.87282991 +Pt 5.63855502 4.84334255 15.21534516 +Pt 8.48754608 4.92748472 14.91746114 +N 5.0899751 3.41059317 16.63803652 +C 4.29047789 3.91317904 17.76463767 +H 4.94203332 4.51087614 18.41325655 +H 3.44292521 4.53107923 17.45239164 +H 3.90671176 3.05996934 18.33748901 +N 6.70890877 1.49178609 17.33780338 +N 6.97511963 1.02701417 16.13042276 +H 6.39851681 0.75836172 17.98127213 +H 5.99343636 2.45899063 17.16896812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2339, +label = "C=C(O)[Pt] + O=C(O)[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79494e-16,'m^2/(molecule*s)'), n=0.955685, Ea=(140.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02439, dn = +|- 0.00310512, dEa = +|- 0.019556 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02219631 1.63762827 12.65201247 +Pt 2.82083326 1.63524474 12.58441468 +Pt 5.67240236 1.64552564 12.63533057 +Pt 1.40422059 4.08645121 12.59582406 +Pt 4.23430573 4.08889832 12.59479401 +Pt 7.06864004 4.06478444 12.63475274 +Pt 2.82889887 6.54166091 12.61022559 +Pt 5.64390459 6.54572012 12.59597155 +Pt 8.48346117 6.53514979 12.58473912 +Pt -0.02506138 -0.01312983 15.01213986 +Pt 2.804612 0.00437375 14.91203309 +Pt 5.6242377 -0.01152935 14.90736733 +Pt 1.41411567 2.45470688 14.9371614 +Pt 4.20572741 2.4513978 14.91305716 +Pt 7.04080564 2.46062605 15.12891988 +Pt 2.80460646 4.90037726 14.9353426 +Pt 5.63143233 4.92258471 14.90478996 +Pt 8.4782524 4.91631348 14.9219696 +O 8.32718101 1.72920505 17.66421505 +C 6.31394674 2.87690895 18.08366575 +C 7.0948131 2.42470079 17.10627556 +H 5.40426356 3.40828964 17.84282724 +H 6.57669969 2.73033674 19.12463215 +H 9.0793519 1.98502587 17.04215491 +O 2.90211541 7.08905839 17.91297819 +O 5.22280536 7.00317793 17.9357843 +C 4.15793295 7.45991085 17.63872885 +H 2.84913561 6.11859917 17.82572513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2340, +label = "O=C=C=[Pt] + O=C=[Pt] <=> O=C=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000366968,'m^2/(molecule*s)'), n=-0.783896, Ea=(142.118,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02743, dn = +|- 0.00348644, dEa = +|- 0.0219575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,D} {7,D} +6 C u0 p0 c0 {4,D} {5,D} +7 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *3 C u0 p0 c0 {5,D} {6,D} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {3,D} {4,D} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02018848 1.66152023 12.6298859 +Pt 2.83037776 1.6043743 12.64085605 +Pt 5.68078655 1.66149551 12.62981247 +Pt 1.41595619 4.09797865 12.60011036 +Pt 4.24553438 4.09770381 12.59943621 +Pt 7.07793297 4.09716899 12.60522636 +Pt 2.83055772 6.55355403 12.59097417 +Pt 5.66308088 6.56416866 12.62104657 +Pt 8.49147568 6.56376074 12.6211722 +Pt -0.02886282 0.04350394 14.92657025 +Pt 2.83020404 0.06046301 15.13303071 +Pt 5.68826114 0.0427369 14.92620982 +Pt 1.43751579 2.46875489 14.93586522 +Pt 4.22189051 2.46892655 14.93615407 +Pt 7.07601497 2.44002063 15.14760902 +Pt 2.83037753 4.92343508 14.91580332 +Pt 5.57374598 4.90598967 14.93500343 +Pt 8.58087084 4.90532891 14.93639207 +O 7.07672849 3.02003764 18.09502297 +C 7.07666048 3.47310466 16.99619522 +C 7.07679238 4.71445127 16.25844707 +O 7.07881527 6.79491425 18.09742817 +C 7.07821957 6.64084556 16.94101063 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2341, +label = "[Pt]CCC=[Pt] + [Pt]N=C <=> [Pt]CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.58481e-10,'m^2/(molecule*s)'), n=1.61211, Ea=(94.4849,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02153, dn = +|- 0.00274464, dEa = +|- 0.0172857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00829161 1.601417 12.63707652 +Pt 2.84640853 1.6082138 12.57783128 +Pt 5.70232016 1.59821062 12.63953986 +Pt 1.44022911 4.06771916 12.60593248 +Pt 4.2464924 4.06436511 12.60581099 +Pt 7.08972649 4.06000712 12.58029075 +Pt 2.84748861 6.50703867 12.6532417 +Pt 5.65232724 6.54515358 12.62586286 +Pt 8.52561357 6.54240976 12.61984134 +Pt -0.00390352 -0.00860822 15.12493052 +Pt 2.85374942 -0.0405448 14.94330491 +Pt 5.70921581 -0.0284553 15.09420082 +Pt 1.43280104 2.35528225 14.88018587 +Pt 4.29016951 2.34922605 14.88720776 +Pt 7.10753021 2.53387642 15.07019632 +Pt 2.87172574 4.70365948 14.97372283 +Pt 5.70478778 4.89687955 14.87766023 +Pt 8.50625048 4.89676624 14.87957239 +C 7.01660216 1.14671139 17.66560801 +C 7.20685124 2.57907733 17.15665065 +C 7.07812289 0.1023874 16.58549523 +H 7.7841653 0.90062247 18.41585003 +H 6.04222743 1.03927379 18.16394897 +H 8.19172552 2.9744627 17.40595994 +H 6.43667979 3.26457496 17.51217695 +H 7.08127028 -1.18351818 17.05668002 +N 2.90147189 4.89929105 16.99516441 +C 3.1527772 4.10461847 17.95401433 +H 3.18997063 4.47978116 18.97841914 +H 3.3275606 3.04052683 17.7809536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2342, +label = "O=C=C[Pt] + [Pt]C#N <=> O=C=C=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01875e-08,'m^2/(molecule*s)'), n=0.760676, Ea=(156.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0276, dn = +|- 0.00350735, dEa = +|- 0.0220892 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00220073 1.61817998 12.602985 +Pt 2.8264758 1.62461284 12.61949268 +Pt 5.68266038 1.63890218 12.6269817 +Pt 1.40768718 4.11095827 12.58915798 +Pt 4.24370872 4.07466463 12.57906124 +Pt 7.09118989 4.07551055 12.620791 +Pt 2.84909314 6.54940792 12.6296066 +Pt 5.66366149 6.53111827 12.61107118 +Pt 8.46369367 6.53368416 12.66770291 +Pt -0.06252038 -0.10496482 14.99785262 +Pt 2.86599762 -0.03822538 15.04056655 +Pt 5.64885871 -0.02588653 14.9554969 +Pt 1.45966079 2.4773711 14.88874544 +Pt 4.2558141 2.43439474 14.91785904 +Pt 7.02382962 2.38144445 15.01011044 +Pt 2.84151365 4.86862458 14.9206432 +Pt 5.64287403 4.84776925 14.88804007 +Pt 8.50016253 4.95762221 15.07495672 +O 8.52825644 4.63549739 18.05064788 +C 8.50090092 2.82496478 16.33045768 +C 8.50452376 4.09808651 16.99240621 +H 8.81937229 1.56643811 17.02078411 +N 2.05912515 0.12454934 17.04853391 +C 0.90612458 0.40842484 16.75412894 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2343, +label = "CCC=[Pt] + N=[Pt] <=> N#[Pt] + CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99654e-10,'m^2/(molecule*s)'), n=0.615061, Ea=(168.492,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01796, dn = +|- 0.00229291, dEa = +|- 0.0144407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,S} {13,D} +12 *4 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {3,S} +12 *3 N u0 p1 c0 {13,T} +13 *5 X u0 p0 c0 {12,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00339931 1.63091802 12.61213892 +Pt 2.85621049 1.61566477 12.60415635 +Pt 5.70293968 1.63953247 12.64114978 +Pt 1.42610859 4.06673104 12.62092047 +Pt 4.25899765 4.07841764 12.59334412 +Pt 7.09273423 4.04884668 12.64011809 +Pt 2.85179445 6.53683048 12.61999307 +Pt 5.68783516 6.52394369 12.60536038 +Pt 8.48274543 6.54224457 12.60979484 +Pt -0.0374688 -0.073811 14.93429852 +Pt 2.85765788 -0.02031686 15.09382238 +Pt 5.63394286 -0.02233622 14.92158757 +Pt 1.46113873 2.50942386 14.93036402 +Pt 4.2998979 2.44874088 14.92008383 +Pt 7.11154664 2.42966392 15.2038469 +Pt 2.84467612 4.89026803 14.91625446 +Pt 5.6885712 4.8556837 14.92234926 +Pt 8.49503624 4.93210221 14.92543308 +C 6.7613399 1.45415386 18.08965772 +C 7.35021675 1.41858707 19.50839577 +C 7.62588002 2.20517259 17.1168329 +H 6.5596373 0.44023845 17.72559223 +H 5.78058041 1.95567706 18.1122295 +H 7.53396671 2.42917151 19.88210042 +H 8.29463258 0.86885583 19.531405 +H 6.6549623 0.92630663 20.19193194 +H 8.1409051 3.08361004 17.52125237 +N 1.19813735 0.93535984 16.16599535 +H 0.42162138 1.38635148 16.94835434 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2344, +label = "CC(O)[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01129e-11,'m^2/(molecule*s)'), n=0.628688, Ea=(141.371,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01326, dn = +|- 0.00169722, dEa = +|- 0.010689 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00231879 1.63093508 12.6041176 +Pt 2.81393874 1.63948789 12.61063128 +Pt 5.64040883 1.61681149 12.56959935 +Pt 1.42487974 4.04460223 12.68075949 +Pt 4.24131865 4.08418798 12.60400632 +Pt 7.07799908 4.10690624 12.57421286 +Pt 2.86905332 6.54083137 12.67789625 +Pt 5.64377211 6.54264561 12.60945249 +Pt 8.52567587 6.51263003 12.56341717 +Pt -0.04432265 0.00516433 15.08396027 +Pt 2.89851124 -0.05143156 14.8283683 +Pt 5.64110179 -0.00418702 14.94557345 +Pt 1.37523082 2.47065124 15.08488374 +Pt 4.21603478 2.45645943 14.92659474 +Pt 6.97940384 2.49491342 14.81215056 +Pt 2.81286997 4.9009684 14.97397021 +Pt 5.63337848 4.91096923 14.92892825 +Pt 8.4716479 4.90623081 14.96845962 +O 8.04664284 3.66807682 18.32376464 +C 7.09643653 1.67629877 19.28869413 +C 7.44894391 2.46264094 18.066005 +H 6.78735608 0.66719504 19.00741562 +H 6.26069823 2.15332177 19.81538735 +H 7.93686465 1.61963445 19.98406823 +H 6.68331207 2.5052796 17.26739569 +H 8.12294318 4.17058576 17.48119532 +N 0.70968286 1.206773 16.59610033 +C 1.61501434 0.69813715 17.65202626 +H 1.89588412 1.52272653 18.31548059 +H 1.11249503 -0.08954801 18.22135391 +H 2.52497569 0.28214978 17.20658964 +H -0.19158108 1.76043957 17.30232449 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2345, +label = "CN[Pt] + [Pt]C=N <=> N=C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83646e-05,'m^2/(molecule*s)'), n=-0.459134, Ea=(70.0863,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01509, dn = +|- 0.00192966, dEa = +|- 0.012153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01569862 1.63870641 12.59973852 +Pt 2.81544228 1.66657622 12.64272548 +Pt 5.69814969 1.65523804 12.62332884 +Pt 1.43928147 4.08102399 12.59203729 +Pt 4.28850385 4.10104853 12.63753765 +Pt 7.08737408 4.08635651 12.62027034 +Pt 2.8455018 6.54307307 12.58059407 +Pt 5.68746936 6.5179416 12.63276532 +Pt 8.51083077 6.57212717 12.56356733 +Pt 0.03443197 -0.02025893 14.89280207 +Pt 2.90206015 0.00715248 14.93117867 +Pt 5.71189793 0.00347818 14.92757177 +Pt 1.52106655 2.41399814 15.03920603 +Pt 4.29831832 2.43569425 14.92466643 +Pt 7.13375439 2.43589508 15.00697245 +Pt 2.86732419 4.91945096 14.9033839 +Pt 5.69477519 4.92026101 15.08668146 +Pt 8.55245814 4.9843352 14.83219298 +N 5.99464681 4.76985541 17.15879185 +C 4.84917153 4.40755141 18.00750469 +H 3.98562026 5.0593342 17.83804973 +H 4.5531415 3.37933623 17.78663261 +H 5.14206488 4.47742572 19.06185767 +H 6.36424478 5.67261597 17.45850038 +N 9.13105946 2.75392782 16.95174726 +C 7.87892672 2.94941737 16.77587266 +H 7.01654487 3.77468704 17.25980861 +H 9.63489551 3.08871468 17.76962232 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2346, +label = "C=CC[Pt] + vacantX <=> C=C(C)[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01882e-07,'m^2/(molecule*s)'), n=0.610859, Ea=(181.073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04039, dn = +|- 0.0051018, dEa = +|- 0.032131 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *5 X u0 p0 c0 +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 +10 *5 X u0 p0 c0 {2,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00249657 1.63593208 12.61930778 +Pt 2.81223735 1.6514715 12.64425993 +Pt 5.68376023 1.65009291 12.63965351 +Pt 1.41608378 4.06893207 12.62309042 +Pt 4.24742676 4.08379174 12.60406359 +Pt 7.07909928 4.07130593 12.62132941 +Pt 2.82460797 6.53197603 12.58735355 +Pt 5.66840878 6.53212358 12.58710018 +Pt 8.49485465 6.55127005 12.57614682 +Pt -0.00666972 -0.05024113 14.89011812 +Pt 2.83971248 -0.01347609 14.92396634 +Pt 5.65921361 -0.00268486 14.92965775 +Pt 1.40835584 2.43716825 15.06756129 +Pt 4.26124783 2.44916871 14.94418633 +Pt 7.08494458 2.44857458 15.08058126 +Pt 2.83775094 4.9060187 14.93246082 +Pt 5.66027853 4.90044685 14.93072151 +Pt 8.4910184 4.95456333 14.8903737 +C 9.24601816 2.32109811 16.97906712 +C 7.75919365 2.47935892 17.05979718 +C 10.01158408 1.94269053 18.08594828 +H 9.9442228 3.25836896 17.37482208 +H 7.45740585 3.43689947 17.48839517 +H 7.29289489 1.6456304 17.59096706 +H 11.08449342 1.81524534 17.99698571 +H 9.54854157 1.80084171 19.06169326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2347, +label = "NC=[Pt] + O=C(O)[Pt] <=> NC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64782e-20,'m^2/(molecule*s)'), n=3.08066, Ea=(170.746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07429, dn = +|- 0.00923272, dEa = +|- 0.0581474 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0137709 1.63344096 12.64102463 +Pt 2.8441472 1.63152603 12.59570052 +Pt 5.67380838 1.6489469 12.64015761 +Pt 1.44406727 4.07706124 12.57640215 +Pt 4.27540281 4.07026974 12.63944247 +Pt 7.09045429 4.07859936 12.6094158 +Pt 2.84605126 6.53658542 12.59163758 +Pt 5.66239733 6.50086477 12.63580784 +Pt 8.51023569 6.54950055 12.57635151 +Pt 0.03009286 -0.00846985 14.94918441 +Pt 2.84699859 -0.01675289 14.9110655 +Pt 5.71136794 -0.00208176 14.90650764 +Pt 1.4365486 2.43513318 14.92594833 +Pt 4.17012003 2.37689101 15.03946342 +Pt 7.16062472 2.46961799 15.08176005 +Pt 2.8810815 4.89743336 14.90967424 +Pt 5.73196383 4.92012627 15.07407012 +Pt 8.60553527 4.93297512 14.86036355 +N 7.08877254 4.20180705 17.64588853 +C 6.49436076 3.76998234 16.51768636 +H 7.49650875 3.54126376 18.29434744 +H 7.25595374 5.18717355 17.80691273 +H 5.42622428 2.9138723 16.88662719 +O 3.52321272 3.1987941 17.83787574 +O 4.55471271 1.15637315 17.74977205 +C 4.36004391 2.26299651 17.25183614 +H 3.12204285 2.75790923 18.6091977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2348, +label = "[Pt]CCC=[Pt] + OO[Pt] <=> [Pt]CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41224e-14,'m^2/(molecule*s)'), n=1.63816, Ea=(61.1413,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01972, dn = +|- 0.00251599, dEa = +|- 0.0158457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01907965 1.61565104 12.65599823 +Pt 2.8311966 1.6228313 12.58291638 +Pt 5.68724574 1.60812483 12.64625838 +Pt 1.42311718 4.0753237 12.6000484 +Pt 4.24673004 4.07168381 12.59690883 +Pt 7.08586438 4.0610376 12.58610163 +Pt 2.83350229 6.52403157 12.63561847 +Pt 5.64893997 6.55315454 12.61646195 +Pt 8.51882975 6.55297545 12.62417954 +Pt 0.00317407 -0.00043857 15.08538121 +Pt 2.84628053 -0.01560225 14.93848399 +Pt 5.69516343 0.00170982 15.12378563 +Pt 1.42157523 2.39568702 14.9091405 +Pt 4.26034181 2.38369591 14.89453821 +Pt 7.08074056 2.55973191 15.10490958 +Pt 2.8651617 4.76456383 14.91020159 +Pt 5.69782819 4.91733611 14.88202178 +Pt 8.49719255 4.91641499 14.89943484 +C 7.1849867 1.14435858 17.66776041 +C 6.90334078 2.57228425 17.19420531 +C 7.1206258 0.14030392 16.54922756 +H 8.18696743 1.07459049 18.11014859 +H 6.46944609 0.84658348 18.44883095 +H 7.60941685 3.29833945 17.59600963 +H 5.88418619 2.89051758 17.41340925 +H 7.11347802 -1.155246 17.01442371 +O 1.75340143 4.54930487 17.88240026 +O 2.91405959 5.00920663 17.13317473 +H 1.02881098 4.70575112 17.23094273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2349, +label = "[Pt]CCC=[Pt] + NO[Pt] <=> [Pt]=CCC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2854e-08,'m^2/(molecule*s)'), n=0.795615, Ea=(169.76,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05831, dn = +|- 0.00730123, dEa = +|- 0.045983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +15 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01720933 1.63496443 12.62274064 +Pt 2.83296042 1.58904495 12.62566529 +Pt 5.6759709 1.62950608 12.62715254 +Pt 1.4432724 4.06008859 12.56241262 +Pt 4.27949384 4.08253841 12.64384918 +Pt 7.07106472 4.07853911 12.61249973 +Pt 2.82317755 6.51986155 12.58414621 +Pt 5.66915589 6.52436396 12.61871348 +Pt 8.47831434 6.54521667 12.60773372 +Pt -0.02912522 -0.02643244 14.88606977 +Pt 2.821773 -0.05979048 15.13097476 +Pt 5.66368732 -0.04534703 14.92245808 +Pt 1.44028457 2.4183046 14.92004068 +Pt 4.22022082 2.40538483 14.92303423 +Pt 7.08511238 2.41395802 14.99983779 +Pt 2.83221818 4.86832792 14.93074901 +Pt 5.6610876 4.89561697 15.04328319 +Pt 8.56148739 4.85968114 14.82936942 +C 7.40113243 5.75457538 17.82959243 +C 6.02936283 5.26135359 17.12744704 +C 6.6419958 6.71412531 17.04963418 +H 8.28968287 5.28017204 17.42764087 +H 7.34109499 5.78802809 18.91450052 +H 5.15099488 5.23502821 17.76669871 +H 6.52166552 4.05606835 17.11907623 +H 6.04911959 7.44870365 17.58717421 +O 7.01566491 2.79473902 17.12365029 +N 6.18015754 1.99463323 17.93695325 +H 5.25851387 1.9367546 17.48583911 +H 6.58211547 1.05583201 17.9171166 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2350, +label = "C=CC=[Pt] + CC#[Pt] <=> C=CC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21366e-12,'m^2/(molecule*s)'), n=0.780699, Ea=(140.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03595, dn = +|- 0.00455028, dEa = +|- 0.0286575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {6,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00120212 1.62878819 12.62783552 +Pt 2.84768118 1.61558873 12.61142831 +Pt 5.6977563 1.63558303 12.63939144 +Pt 1.42617732 4.07101651 12.60492938 +Pt 4.25932726 4.07603758 12.59762254 +Pt 7.09141808 4.04808525 12.64436325 +Pt 2.84558652 6.52767946 12.60133331 +Pt 5.68383663 6.52649085 12.61203526 +Pt 8.47600251 6.54071109 12.61979873 +Pt -0.01189449 -0.07636789 14.95217823 +Pt 2.88459308 -0.04338109 15.12652073 +Pt 5.67156777 -0.04522815 14.90893541 +Pt 1.46316908 2.47720057 14.9564876 +Pt 4.29145555 2.43858183 14.91942246 +Pt 7.09652403 2.42611401 15.17658498 +Pt 2.8548675 4.87644934 14.93043462 +Pt 5.68540742 4.85566518 14.92740323 +Pt 8.52348549 4.89617035 14.92248138 +C 6.15353806 1.81733413 17.98699432 +C 5.57362917 2.42497508 19.04220454 +C 7.22343131 2.42522384 17.2034565 +H 5.81531817 0.82696335 17.69032648 +H 4.77856286 1.94341416 19.59930176 +H 5.87366431 3.41722141 19.36265711 +H 7.56202523 3.39153432 17.59033652 +C 1.03793618 1.01188226 17.53600048 +C 1.34157411 0.84089402 16.14480445 +H 1.65151245 1.71593672 18.10145296 +H 0.73439703 0.12452296 18.0945432 +H -0.16305328 1.68767659 17.42387617 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2351, +label = "CCO[Pt] + [Pt] <=> O=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47464e-10,'m^2/(molecule*s)'), n=0.510809, Ea=(163.995,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09945, dn = +|- 0.0122145, dEa = +|- 0.0769269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 O u0 p2 c0 {4,S} {11,S} +4 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {3,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 O u0 p2 c0 {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01020432 1.62753494 12.62862354 +Pt 2.84473793 1.62915434 12.61649549 +Pt 5.67185326 1.63299683 12.61256961 +Pt 1.40536037 4.0786579 12.6107952 +Pt 4.25709092 4.07494204 12.60410871 +Pt 7.08906483 4.07353705 12.6351051 +Pt 2.83767711 6.52911442 12.58807616 +Pt 5.66738513 6.50970395 12.62656949 +Pt 8.49555762 6.51522951 12.60642967 +Pt 0.00795726 -0.02992494 14.94157016 +Pt 2.82817123 -0.01419014 14.93394693 +Pt 5.67169774 -0.0327762 14.90320542 +Pt 1.4227 2.41759658 14.93658055 +Pt 4.13678356 2.36851401 14.97180353 +Pt 7.18921263 2.35129489 15.01711168 +Pt 2.82473673 4.89162825 14.90009558 +Pt 5.66945153 4.99090216 14.97946802 +Pt 8.52656937 4.90429265 15.03153307 +O 5.63188372 3.24103043 16.06694408 +C 6.99630435 4.16196516 18.55028786 +C 7.47578604 2.80437565 18.48610159 +H 7.6602972 4.99230521 18.75775705 +H 5.95586902 4.39451384 18.36473291 +H 6.72108144 2.067503 18.77496711 +H 7.68033345 2.54054196 17.39888062 +H 8.42363518 2.64948357 19.00195832 +H 8.53007958 4.94908233 16.59535602 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2352, +label = "O=C(O)[Pt] + [Pt]C=N <=> N=C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.15275e-09,'m^2/(molecule*s)'), n=-0.0957318, Ea=(166.387,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06694, dn = +|- 0.0083475, dEa = +|- 0.0525724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02321371 1.63993964 12.61791578 +Pt 2.82040558 1.6304119 12.58451043 +Pt 5.66393324 1.62509104 12.64045468 +Pt 1.40590843 4.08235613 12.59717915 +Pt 4.23520259 4.08808629 12.57920781 +Pt 7.06942977 4.07202676 12.60627251 +Pt 2.80160097 6.54672285 12.63239324 +Pt 5.6546697 6.53691496 12.57334909 +Pt 8.50458988 6.54533782 12.63394746 +Pt 0.00100604 -0.01751384 14.90030135 +Pt 2.78451799 -0.01350186 14.91065252 +Pt 5.6184047 -0.05620188 15.09122535 +Pt 1.40938004 2.44149954 14.91729378 +Pt 4.22375077 2.45530312 14.8836508 +Pt 7.08367515 2.47482558 15.06212789 +Pt 2.82595582 4.87392624 14.91711734 +Pt 5.63865361 4.90384363 14.90426014 +Pt 8.46091391 4.87622328 14.92137325 +O 6.1475316 3.2878554 17.75937877 +O 8.19639848 2.24634671 17.78114761 +C 7.08652295 2.37976387 17.27523209 +H 6.60960237 3.83887203 18.41780307 +N 5.27810951 -0.440579 18.06827487 +C 5.64527974 0.10468817 17.03690745 +H 6.39008407 1.28530915 17.11619454 +H 5.46059325 -0.10755341 19.00895901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2353, +label = "CC#[Pt] + vacantX <=> C[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.91045e-05,'m^2/(molecule*s)'), n=-0.55116, Ea=(188.48,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06652, dn = +|- 0.0082974, dEa = +|- 0.0522568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0392778 1.62340327 12.6119542 +Pt 2.83777935 1.63762647 12.66563683 +Pt 5.63806041 1.63268908 12.6317216 +Pt 1.39456225 4.06808711 12.58172707 +Pt 4.23434494 4.06505944 12.63134368 +Pt 7.04646315 4.0667426 12.61734969 +Pt 2.80813775 6.52443688 12.58065844 +Pt 5.63424819 6.50776526 12.61208621 +Pt 8.46837579 6.52771866 12.58204111 +Pt -0.05861688 -0.03612435 14.92715406 +Pt 2.76186977 -0.06470667 14.91927331 +Pt 5.60969668 -0.06706921 14.89608068 +Pt 1.32492581 2.4211196 14.9208117 +Pt 4.03903656 2.33191781 15.14382625 +Pt 7.11413652 2.35913961 15.04197261 +Pt 2.74792502 4.889501 14.89452858 +Pt 5.6039507 4.97883992 15.04282458 +Pt 8.46716888 4.88611367 14.89982044 +C 4.43371975 2.58321783 17.38359573 +C 5.60998875 3.23749217 15.83444232 +H 3.57889311 3.20921789 17.6185738 +H 4.31701345 1.52515225 17.60411566 +H 5.32440561 2.95844101 17.88731723 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2354, +label = "ON[Pt] + OC=[Pt] <=> ON=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79182e-19,'m^2/(molecule*s)'), n=2.54, Ea=(80.8594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03139, dn = +|- 0.0039825, dEa = +|- 0.0250817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *1 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *3 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01198528 1.61312934 12.65557709 +Pt 2.83697497 1.61709015 12.57873968 +Pt 5.68759232 1.62772899 12.63822307 +Pt 1.4171454 4.07552823 12.58439472 +Pt 4.2533897 4.07129332 12.59352746 +Pt 7.08501717 4.05313741 12.63504887 +Pt 2.85053422 6.53140378 12.63160073 +Pt 5.6425089 6.54003112 12.6327396 +Pt 8.49366401 6.52344872 12.57259955 +Pt 0.03849449 -0.06404059 15.12990888 +Pt 2.86153472 -0.04570045 14.91757431 +Pt 5.64145084 -0.06826337 14.90877998 +Pt 1.44776072 2.42035116 14.89270709 +Pt 4.23286806 2.41224735 14.91182502 +Pt 7.09022676 2.38899795 15.08352727 +Pt 2.83036388 4.85076864 14.91881717 +Pt 5.66820476 4.86960512 14.91161341 +Pt 8.51400872 4.87304371 14.93940749 +O 7.73255395 3.21770145 17.74863001 +N 7.0847871 2.24670708 17.06258299 +H 7.74726513 1.1151996 17.2364829 +H 8.05968769 3.90118094 17.09626467 +O -0.61008837 -0.92825258 17.88698616 +C -0.01940348 0.05255086 17.15258834 +H 0.91308868 0.34503395 17.64633909 +H -1.37654307 -1.28649917 17.39814306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2355, +label = "OCO[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12228e-11,'m^2/(molecule*s)'), n=0.552768, Ea=(58.2013,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01199, dn = +|- 0.00153524, dEa = +|- 0.00966887 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01211138 1.66019222 12.67312373 +Pt 2.8224867 1.64528944 12.59349268 +Pt 5.67749847 1.65195999 12.60251697 +Pt 1.4285503 4.08479756 12.60846968 +Pt 4.25092641 4.10331588 12.58270736 +Pt 7.08626037 4.08904513 12.60284908 +Pt 2.86492468 6.57440227 12.63981428 +Pt 5.65037082 6.56755647 12.60747987 +Pt 8.50266809 6.5542934 12.57062232 +Pt 0.04109604 -0.01378137 15.07530152 +Pt 2.8693873 -0.00890771 14.92126958 +Pt 5.65081222 0.0012213 14.91461638 +Pt 1.45469089 2.51334124 14.95879787 +Pt 4.25145797 2.47496311 14.87789692 +Pt 7.06925072 2.48000742 14.99270342 +Pt 2.84728424 4.93644022 14.91876362 +Pt 5.67229478 4.91752434 14.88662876 +Pt 8.51134461 4.95903221 14.90292674 +O 6.43002125 1.74835748 19.13794487 +O 6.9298108 2.62195103 17.08763653 +C 6.71184622 1.51282394 17.79114672 +H 5.9649887 0.7994333 17.37131379 +H 7.69669883 0.82357453 17.70803758 +H 6.69943259 2.66125175 19.33088748 +O 1.55292112 2.27766241 17.12193029 +C 1.33817714 1.12099936 17.5894607 +C 0.54187842 0.08934997 16.99073271 +H 1.71622543 0.93968411 18.60590538 +H 0.48720657 -0.83103134 17.57392856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2356, +label = "NN[Pt] + [Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31569e-11,'m^2/(molecule*s)'), n=0.913019, Ea=(45.6192,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00739, dn = +|- 0.000948242, dEa = +|- 0.005972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} +products: +1 *4 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *1 N u0 p1 c0 {2,S} {6,S} {7,S} {8,vdW} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {3,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00165952 1.65280126 12.62112653 +Pt 2.83472176 1.64349561 12.58434598 +Pt 5.67494849 1.63806419 12.62957663 +Pt 1.4235632 4.10054576 12.60716569 +Pt 4.25521594 4.1029424 12.59369571 +Pt 7.09238889 4.07236584 12.65112855 +Pt 2.82830837 6.55412372 12.61329359 +Pt 5.68002543 6.54690054 12.57749497 +Pt 8.50986656 6.54968807 12.61324642 +Pt 0.04590114 0.00847713 14.89590017 +Pt 2.85890846 0.0287959 14.92541755 +Pt 5.6902607 0.02670839 15.04894635 +Pt 1.44914409 2.48239752 14.92884257 +Pt 4.24235936 2.48908885 14.89451415 +Pt 7.11585037 2.50775872 15.05627102 +Pt 2.85320174 4.93690975 14.93832606 +Pt 5.67977843 4.94505005 14.92414416 +Pt 8.5266516 4.9549762 14.9547756 +N 6.25962735 2.86263569 17.95398414 +N 6.8916299 1.98765646 17.08558917 +H 6.76968901 3.73551022 18.09683157 +H 5.31921225 3.05955736 17.61903241 +H 7.82129215 1.78021694 17.45202442 +H 6.1131635 0.71144219 16.49732017 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2357, +label = "O=C(O)O[Pt] + N[Pt] <=> NOC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.21089e-11,'m^2/(molecule*s)'), n=1.08943, Ea=(157.239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01943, dn = +|- 0.00247974, dEa = +|- 0.0156173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 *2 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00040449 1.60912741 12.58030859 +Pt 2.85277288 1.62886839 12.66689591 +Pt 5.63399244 1.62249501 12.63359265 +Pt 1.40781573 4.06026692 12.59527429 +Pt 4.23967707 4.05687112 12.61323473 +Pt 7.07443031 4.06264322 12.58808525 +Pt 2.82666553 6.51958851 12.58009693 +Pt 5.65926011 6.52393632 12.57910591 +Pt 8.4856327 6.5149091 12.5953284 +Pt -0.01396626 -0.06554497 14.92540795 +Pt 2.79907971 -0.09965723 14.93258134 +Pt 5.66216495 -0.09648802 14.9111319 +Pt 1.36701781 2.38838931 14.93495716 +Pt 4.21734993 2.35165495 15.0561728 +Pt 7.09689935 2.38349647 14.89076282 +Pt 2.80716175 4.86318216 14.90709244 +Pt 5.65500513 4.86634824 14.88765528 +Pt 8.48210467 4.84058492 14.92752028 +O 5.74724963 4.44111185 18.35463789 +O 6.07174565 2.2630184 17.87902163 +O 7.79051486 3.45220011 18.64460454 +C 6.61564093 3.37209287 18.30778684 +H 6.25620843 5.20708455 18.66449647 +N 4.2959266 2.45542774 17.02831043 +H 4.06413904 3.33656624 17.4848943 +H 3.95044306 1.65962959 17.55951624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2358, +label = "C=CC=[Pt] + CN=[Pt] <=> C=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.41115e-12,'m^2/(molecule*s)'), n=0.612158, Ea=(123.636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01541, dn = +|- 0.00197056, dEa = +|- 0.0124105 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {6,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00512339 1.63423942 12.62882156 +Pt 2.84240167 1.61773065 12.60138638 +Pt 5.69454393 1.63816632 12.63451427 +Pt 1.42567087 4.06916096 12.61775382 +Pt 4.2583629 4.07975194 12.58721561 +Pt 7.08926325 4.052575 12.64010001 +Pt 2.85078336 6.53234912 12.61447372 +Pt 5.68124484 6.53299985 12.60051993 +Pt 8.47883816 6.54119461 12.61323016 +Pt -0.05677387 -0.09120941 14.9214022 +Pt 2.92323105 -0.05731269 15.06465756 +Pt 5.65994756 -0.03528015 14.91047281 +Pt 1.45910522 2.54064553 14.92451413 +Pt 4.28165707 2.45089283 14.90753638 +Pt 7.08340169 2.4414559 15.16337237 +Pt 2.85031692 4.88634207 14.92826342 +Pt 5.67759765 4.86980184 14.91521551 +Pt 8.51324679 4.91192127 14.9265145 +C 6.19107292 1.74489853 17.97842349 +C 5.65173294 2.28299011 19.0915525 +C 7.2080732 2.41585187 17.17921192 +H 5.85527096 0.76629478 17.64366416 +H 4.88670343 1.76175619 19.65493169 +H 5.94061074 3.26705219 19.44566454 +H 7.54453026 3.36962249 17.59787619 +N 1.32301151 0.86681764 16.09374249 +C 1.03508412 1.02972748 17.43487876 +H 1.70011982 1.70666648 17.97733239 +H 0.77677916 0.11362385 17.97265465 +H -0.11062142 1.67275395 17.4003448 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2359, +label = "[Pt]=CCC=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75359e-08,'m^2/(molecule*s)'), n=0.766088, Ea=(101.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0359, dn = +|- 0.00454409, dEa = +|- 0.0286185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {9,D} {10,D} +12 *3 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {10,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02181675 1.64355153 12.65637298 +Pt 2.81733944 1.63426031 12.62175534 +Pt 5.67270886 1.63625103 12.64031778 +Pt 1.40619216 4.05300064 12.61158003 +Pt 4.24987377 4.08741921 12.56059163 +Pt 7.07877576 4.09908756 12.58376144 +Pt 2.83576163 6.5504753 12.63482579 +Pt 5.64738956 6.58525341 12.64077365 +Pt 8.50337838 6.58220136 12.65943085 +Pt -0.07443544 -0.12194964 15.08942737 +Pt 2.9382215 -0.05056617 15.05986747 +Pt 5.67914514 -0.03088986 15.14458011 +Pt 1.39840928 2.49771045 15.02707176 +Pt 4.22672586 2.46333242 14.89982255 +Pt 6.99533159 2.54137722 14.98429953 +Pt 2.81182095 4.82649301 14.86162335 +Pt 5.64337335 4.91157113 14.86511887 +Pt 8.50841996 4.91667269 14.90515997 +C 7.29427925 1.21377383 17.5006669 +C 6.99020161 2.46618694 16.91279558 +C 7.05853241 -0.01882492 16.67299826 +H 7.12641829 1.11098514 18.57710463 +H 8.59668302 1.27468367 17.30343424 +H 6.88244852 3.35538756 17.53092684 +H 7.03552096 -0.93110149 17.2697029 +O 2.74728856 0.01312406 18.0679795 +C 2.30648467 0.30909215 16.999667 +C 1.21600271 0.96870121 16.3366292 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2360, +label = "CCC(=O)[Pt] + CN[Pt] <=> CCC(=O)NC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77242e-12,'m^2/(molecule*s)'), n=1.06996, Ea=(54.7523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00512, dn = +|- 0.000657731, dEa = +|- 0.00414237 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00740458 1.63198285 12.63315268 +Pt 2.83075582 1.66191592 12.5822097 +Pt 5.65803493 1.65714283 12.59539563 +Pt 1.41417718 4.10227602 12.57215415 +Pt 4.26865528 4.11922603 12.6320122 +Pt 7.05598775 4.11558903 12.62179796 +Pt 2.85042492 6.56640682 12.63324416 +Pt 5.65639732 6.54522654 12.63617188 +Pt 8.49907076 6.55372862 12.57337304 +Pt -0.00893301 0.04245987 15.05729524 +Pt 2.85107207 0.04851749 14.87192583 +Pt 5.64052742 0.04068129 14.90518134 +Pt 1.41089655 2.50290286 14.91009 +Pt 4.24109189 2.49534879 14.92263091 +Pt 7.05443588 2.51366627 14.9217535 +Pt 2.79970423 4.91957567 14.89916002 +Pt 5.65918929 4.97230357 15.18464679 +Pt 8.48561491 4.93869268 14.89933845 +O 4.53618204 4.54730748 17.75759351 +C 6.65151993 5.69045981 18.08597868 +C 7.51889813 4.49426302 18.49730195 +C 5.39921159 5.27066679 17.30038121 +H 6.27515806 6.19315381 18.98497938 +H 7.23300209 6.41135691 17.50798033 +H 7.92526165 3.97723855 17.6250843 +H 8.35896312 4.84910405 19.10043493 +H 6.94273474 3.78081592 19.08991618 +N 0.3069278 -0.18462084 17.07891704 +C -0.83784017 -0.04448439 17.98497149 +H -0.47974201 -0.13196602 19.01854224 +H -1.34374965 0.91878234 17.86888225 +H -1.55080896 -0.84852927 17.79784158 +H 1.0195385 0.5046564 17.31841284 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2361, +label = "CC(O)=[Pt] + N#[Pt] <=> N=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94334e-06,'m^2/(molecule*s)'), n=0.145531, Ea=(-36.9069,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05584, dn = +|- 0.00700031, dEa = +|- 0.0440878 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00970729 1.63966431 12.61635432 +Pt 2.83395797 1.62510299 12.60320964 +Pt 5.69382917 1.64766989 12.64756522 +Pt 1.4083869 4.08224195 12.60886827 +Pt 4.2430916 4.08808228 12.58388017 +Pt 7.08147135 4.0511789 12.64845888 +Pt 2.83294809 6.54727447 12.60989685 +Pt 5.67173857 6.53873733 12.60405118 +Pt 8.46671186 6.5535311 12.62596615 +Pt -0.06788923 -0.05682618 14.94682718 +Pt 2.86881152 -0.02162 15.11780807 +Pt 5.63055532 -0.01027956 14.93314848 +Pt 1.43040309 2.54018033 14.94200518 +Pt 4.26155497 2.46853445 14.89685561 +Pt 7.073252 2.45457818 15.22734467 +Pt 2.82350013 4.90863253 14.91323884 +Pt 5.65454906 4.881293 14.89892714 +Pt 8.48474345 4.93564237 14.93330051 +O 8.26173578 1.78089747 17.77590773 +C 6.22768188 2.91820642 18.08372527 +C 7.28120736 2.327936 17.1849904 +H 5.23904683 2.58422325 17.76385135 +H 6.41618667 2.64925905 19.12389341 +H 6.24567411 4.00598992 17.96514024 +H 9.07770174 1.31316789 17.08644265 +N 1.32316029 0.87357266 16.04370984 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2362, +label = "[Pt]CCC=[Pt] + CC#[Pt] <=> [Pt]CCC[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19963e-09,'m^2/(molecule*s)'), n=0.705881, Ea=(185.39,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02528, dn = +|- 0.00321655, dEa = +|- 0.0202578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02800865 1.67095217 12.67059447 +Pt 2.83339043 1.65232056 12.62389921 +Pt 5.7087972 1.61875973 12.65064889 +Pt 1.43782059 4.08607797 12.60059414 +Pt 4.2817527 4.09128415 12.58365768 +Pt 7.10677948 4.06827352 12.63038324 +Pt 2.86864529 6.55398248 12.61266695 +Pt 5.69978179 6.54676068 12.57811651 +Pt 8.53489277 6.55386322 12.63393534 +Pt 0.11952381 0.0340143 14.8938745 +Pt 2.88475173 0.03312755 14.92893426 +Pt 5.74370712 0.00452732 15.05795526 +Pt 1.47579424 2.48070635 15.16583487 +Pt 4.31137009 2.45652 14.89260191 +Pt 7.0779004 2.45651935 15.1882668 +Pt 2.93872622 4.89962664 14.9216004 +Pt 5.72058093 4.92904905 14.91218363 +Pt 8.49549694 4.91347324 14.96730613 +C 6.03613035 1.13739206 17.78933941 +C 6.95078551 2.27782214 17.27619385 +C 6.32095038 -0.10287309 16.98509147 +H 6.26155545 0.96622411 18.85469438 +H 4.98679577 1.42913108 17.70775484 +H 7.98041221 2.10709576 17.59687832 +H 6.59701133 3.2455454 17.63996865 +H 7.35603825 -0.44985324 17.11380671 +C 9.99037092 4.69357161 17.56293025 +C 9.97988467 4.277208 16.18495202 +H 9.06043904 4.57762357 18.12145517 +H 10.88439175 4.46126998 18.14447218 +H 10.06611893 6.05396575 17.4182501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2363, +label = "[Pt]CCC=[Pt] + O=C[Pt] <=> [Pt]=CCC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40173e-11,'m^2/(molecule*s)'), n=0.458329, Ea=(169.365,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01388, dn = +|- 0.00177626, dEa = +|- 0.0111869 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01798778 1.60695356 12.67351652 +Pt 2.81530564 1.6138909 12.60544453 +Pt 5.6806122 1.60955014 12.65655811 +Pt 1.39625108 4.04158514 12.58913762 +Pt 4.25210799 4.05467727 12.57282637 +Pt 7.07022098 4.04915611 12.60384596 +Pt 2.82596434 6.52106008 12.61290157 +Pt 5.63110671 6.54086149 12.63302823 +Pt 8.50018885 6.54062037 12.61468369 +Pt -0.05701169 -0.11304866 15.13418812 +Pt 2.81005702 -0.06456979 14.93904957 +Pt 5.66040653 -0.11682156 15.05797385 +Pt 1.43215992 2.37207252 15.02550642 +Pt 4.23010193 2.36959946 14.91212032 +Pt 7.08728364 2.46512331 15.08207843 +Pt 2.82740825 4.75546862 14.84526342 +Pt 5.64586553 4.86893779 14.90471076 +Pt 8.48235517 4.87676431 14.89162523 +C 6.89751065 0.96317488 17.60872768 +C 7.08199742 2.31487557 17.00277056 +C 6.98832535 -0.18435729 16.62771489 +H 7.58943172 0.80323557 18.45156947 +H 5.89418264 0.95777632 18.07351519 +H 6.9066489 3.18662485 17.6366406 +H 8.71983487 2.52311298 17.31743868 +H 6.97642619 -1.14942449 17.14022476 +O 1.98690327 3.4019987 17.95710765 +C 1.37182057 2.44381926 17.50813167 +H 1.69639833 1.39379376 17.62425602 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2364, +label = "[Pt]C=N + O=C=C[Pt] <=> N=CC=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81612e-06,'m^2/(molecule*s)'), n=0.03235, Ea=(129.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00431, dn = +|- 0.000553584, dEa = +|- 0.00348646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04994644 1.67021169 12.63278921 +Pt 2.79378324 1.6537097 12.57501243 +Pt 5.64036547 1.66365462 12.62999375 +Pt 1.36154495 4.10334468 12.63545579 +Pt 4.18628667 4.10561607 12.57770078 +Pt 7.01762443 4.08992244 12.62787453 +Pt 2.79952805 6.56779708 12.61808796 +Pt 5.59229376 6.58149588 12.60790792 +Pt 8.4491858 6.50741129 12.62347387 +Pt -0.08782582 0.06965663 15.04873534 +Pt 2.76601701 0.04199627 14.89585434 +Pt 5.53966919 0.02354398 14.92309276 +Pt 1.45324421 2.50613912 14.97473266 +Pt 4.15463283 2.49706329 14.91160866 +Pt 6.92059103 2.4878936 15.07026832 +Pt 2.75705664 4.97092567 14.93594122 +Pt 5.51677106 4.99163302 14.86513585 +Pt 8.42008765 4.9708953 15.0295217 +N 7.89388852 4.35108368 16.94226603 +C 7.18861784 3.24360244 16.96100991 +H 6.50124615 3.04091381 17.78222902 +H 7.78074807 5.00986176 17.70869847 +O 10.12441918 1.91924243 17.83457032 +C 8.02700183 1.53670078 16.65724694 +C 9.43690944 1.93233524 16.84379036 +H 7.53052793 0.98932486 17.45884597 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2365, +label = "OCO[Pt] + CC=[Pt] <=> CC[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.59872e-15,'m^2/(molecule*s)'), n=1.18776, Ea=(92.388,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00287, dn = +|- 0.000369398, dEa = +|- 0.00232646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03511489 1.62982278 12.64832744 +Pt 2.83842617 1.62786294 12.63500728 +Pt 5.65230439 1.5769293 12.64045815 +Pt 1.4120631 4.0564418 12.58596599 +Pt 4.24087008 4.05765816 12.57187886 +Pt 7.0618039 4.05497708 12.56393053 +Pt 2.80694147 6.51888488 12.63522785 +Pt 5.65242887 6.54319527 12.56167041 +Pt 8.49889805 6.52362559 12.62650012 +Pt 0.01390058 -0.06763088 14.93556423 +Pt 2.79508838 -0.06677285 14.93369781 +Pt 5.646597 -0.12257814 15.13395502 +Pt 1.40586953 2.38931125 14.95680587 +Pt 4.16955787 2.35750592 14.92114542 +Pt 7.13189897 2.35428304 14.94241054 +Pt 2.83185478 4.81638945 14.91156717 +Pt 5.64610993 4.94112787 14.82546376 +Pt 8.46115144 4.81231939 14.86418762 +O 6.83873387 2.66105498 18.56728047 +O 5.69498132 2.92572278 16.60644328 +C 5.66526592 2.33735262 17.83092551 +H 4.75215623 2.61630938 18.38349049 +H 5.63199318 1.20655962 17.68414968 +H 6.62213249 2.64636467 19.5100018 +C 4.7593595 -1.04879284 17.92547989 +C 5.78386755 -0.42122927 17.03628932 +H 4.9494214 -0.8130945 18.97879022 +H 3.73752975 -0.7786041 17.65515105 +H 4.83841684 -2.14061787 17.81527592 +H 6.79569564 -0.38075822 17.44955711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2366, +label = "[Pt]CCC=[Pt] + CO[Pt] <=> [Pt]=CCC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.9361e-13,'m^2/(molecule*s)'), n=0.663116, Ea=(70.0136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02428, dn = +|- 0.00309114, dEa = +|- 0.0194679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +16 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00426223 1.63805484 12.68678283 +Pt 2.82106238 1.64246348 12.62063178 +Pt 5.70226619 1.63320826 12.65594449 +Pt 1.4135147 4.07744217 12.57810648 +Pt 4.26776964 4.0752796 12.56897831 +Pt 7.08305263 4.08365777 12.58700338 +Pt 2.84323219 6.55297693 12.60839772 +Pt 5.64367005 6.56442918 12.63680516 +Pt 8.51617735 6.57279258 12.60772878 +Pt -0.04216191 -0.07644917 15.13440949 +Pt 2.85063127 -0.05243196 14.93918988 +Pt 5.68111186 -0.07587968 15.0855841 +Pt 1.47702221 2.38613133 14.96778487 +Pt 4.27309998 2.41163439 14.90992374 +Pt 7.05307015 2.47232767 15.04561429 +Pt 2.85588922 4.81603852 14.8323494 +Pt 5.66359396 4.8985207 14.90848281 +Pt 8.48959784 4.90845734 14.86463067 +C 6.89656589 1.02794387 17.62929418 +C 7.14458458 2.39546 17.04755381 +C 7.02519487 -0.11688353 16.65027484 +H 7.57951625 0.84548496 18.47953727 +H 5.88664249 0.97364746 18.07291377 +H 6.67249582 3.21701062 17.59267462 +H 8.54498097 2.61285301 17.14293915 +H 7.02660504 -1.08716244 17.15535345 +O 1.21781441 2.74018662 17.11774288 +C 1.93811279 1.97917166 18.10457235 +H 3.00601132 2.13409464 17.93356229 +H 1.67224377 2.35507139 19.09711436 +H 1.7185014 0.90945113 18.02896365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2367, +label = "C=C=C[Pt] + NO[Pt] <=> C=C=C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.9049e-11,'m^2/(molecule*s)'), n=0.52583, Ea=(92.5834,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01014, dn = +|- 0.00130013, dEa = +|- 0.00818818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0356719 1.6132311 12.67174517 +Pt 2.85389569 1.62154077 12.60081086 +Pt 5.67713622 1.60594483 12.60790804 +Pt 1.41039396 4.05379586 12.60541832 +Pt 4.2762595 4.02791821 12.63049648 +Pt 7.09233963 4.04109776 12.63754049 +Pt 2.85966074 6.48310307 12.56279069 +Pt 5.66259213 6.48591164 12.59089112 +Pt 8.49633065 6.49548574 12.57583992 +Pt 0.03437418 -0.10413199 14.94241489 +Pt 2.82058682 -0.09173911 14.86915794 +Pt 5.72806009 -0.13084407 14.8255016 +Pt 1.43765446 2.34127656 14.93131603 +Pt 4.17378385 2.28092078 15.03102358 +Pt 7.15033612 2.29216967 15.12393594 +Pt 2.88236984 4.81273837 14.90929395 +Pt 5.69412717 4.88699682 14.97893105 +Pt 8.61708545 4.84646162 14.94697132 +C 4.58789801 1.87214079 17.13814544 +C 5.6732195 2.61119409 16.6245699 +C 6.27297403 3.8242028 16.57939803 +H 4.66297424 0.80313491 17.29738004 +H 3.89302417 2.39584755 17.79060876 +H 7.43375751 4.40513905 17.1958648 +O 8.40933614 5.00320624 17.1922178 +N 9.38955915 4.45510933 18.08353162 +H 10.08726289 3.98877557 17.49356389 +H 9.84117842 5.27420495 18.50029931 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2368, +label = "[Pt]CCC[Pt] + C#[Pt] <=> [Pt]CCC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.84913e-08,'m^2/(molecule*s)'), n=0.682477, Ea=(223.744,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02674, dn = +|- 0.00340016, dEa = +|- 0.0214141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *5 X u0 p0 c0 {3,S} +12 *1 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0133583 1.66543623 12.68332001 +Pt 2.84161047 1.66855788 12.64169257 +Pt 5.68009807 1.64662891 12.61347718 +Pt 1.41830454 4.08676153 12.62757634 +Pt 4.24359769 4.10788687 12.61312138 +Pt 7.08270101 4.06313431 12.62711902 +Pt 2.84522883 6.51612172 12.63269347 +Pt 5.67328249 6.56543589 12.57221699 +Pt 8.49365156 6.54608865 12.57876256 +Pt 0.0016127 0.01133958 14.92738316 +Pt 2.8336197 0.05577425 14.91278651 +Pt 5.66061155 0.01339433 14.89095885 +Pt 1.39846499 2.47074631 15.11968256 +Pt 4.36082993 2.49155564 14.95676822 +Pt 7.10572739 2.44202067 15.18670605 +Pt 2.75978832 4.93766475 15.09256848 +Pt 5.67578397 4.99417416 14.86630735 +Pt 8.43421759 4.96630451 14.9074402 +C 5.37794992 2.1021395 17.73746868 +C 6.83596809 2.39622949 17.26746497 +C 4.51213477 2.98492615 16.89135134 +H 5.29289145 2.35372192 18.80477331 +H 5.14745501 1.04295433 17.60730744 +H 7.14916255 3.38358331 17.61522401 +H 7.5111092 1.62856076 17.65221184 +H 4.64903185 4.04852494 17.10599802 +H 3.12581951 3.11775889 17.08306956 +C 2.09460306 3.68779379 16.53821119 +H 1.50044288 4.03360214 17.3930802 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2369, +label = "CC(C)=[Pt] + N=[Pt] <=> N#[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53861e-06,'m^2/(molecule*s)'), n=0.541382, Ea=(151.154,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01237, dn = +|- 0.00158344, dEa = +|- 0.00997249 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,S} {13,D} +12 *4 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 *3 N u0 p1 c0 {13,T} +13 *5 X u0 p0 c0 {12,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0145638 1.64207356 12.61568797 +Pt 2.83517209 1.62884858 12.60539317 +Pt 5.68445411 1.65399675 12.63900021 +Pt 1.41154034 4.06958177 12.62192789 +Pt 4.24156048 4.08915166 12.59202845 +Pt 7.07196534 4.05750801 12.63858974 +Pt 2.84336239 6.54949386 12.62214823 +Pt 5.66913275 6.5373381 12.60567117 +Pt 8.47164373 6.55110393 12.59379962 +Pt -0.07142762 -0.03025014 14.95281371 +Pt 2.80823786 0.0124695 15.05719378 +Pt 5.59353245 0.00739274 14.90533612 +Pt 1.40507014 2.52632323 14.95179574 +Pt 4.24609422 2.47517728 14.91969571 +Pt 7.038493 2.47505438 15.21867342 +Pt 2.80334256 4.91893089 14.91197861 +Pt 5.64116271 4.89142887 14.91981568 +Pt 8.4523656 4.95939229 14.90440531 +C 7.91386276 3.44248292 17.96908059 +C 6.63020771 1.25553479 17.97582943 +C 7.45838254 2.23659123 17.18452956 +H 7.05882725 4.11472543 18.12658593 +H 8.69020332 4.01685507 17.46029372 +H 8.28311784 3.13759385 18.95598168 +H 7.08508239 1.07768063 18.95808777 +H 6.49510761 0.29918854 17.46801465 +H 5.63129993 1.68195529 18.14477926 +N 1.07650521 1.01152409 16.23404215 +H 0.24525989 1.49084634 16.96258124 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2370, +label = "NN[Pt] + OC[Pt] <=> OC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58107e-19,'m^2/(molecule*s)'), n=2.53902, Ea=(59.2857,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0123, dn = +|- 0.00157492, dEa = +|- 0.00991881 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0019617 1.63444808 12.58192267 +Pt 2.82039724 1.60338476 12.63906578 +Pt 5.65462306 1.63436992 12.59180489 +Pt 1.41744127 4.08238729 12.57031701 +Pt 4.26348919 4.10035683 12.63015189 +Pt 7.06751359 4.08957623 12.61351974 +Pt 2.82478878 6.53677481 12.58356872 +Pt 5.67260533 6.53209013 12.6524518 +Pt 8.47254183 6.54660846 12.62725504 +Pt -0.03006708 0.0152644 14.90130042 +Pt 2.82084064 0.07086502 15.12393838 +Pt 5.66370042 0.00612307 14.92211821 +Pt 1.38124762 2.48828585 14.92370412 +Pt 4.22575275 2.45577622 14.91214144 +Pt 7.07393913 2.43426061 14.91404306 +Pt 2.78243907 4.9163484 14.92205111 +Pt 5.61809614 4.86858793 15.01153504 +Pt 8.49854765 4.90742166 14.90062734 +N 4.77421665 4.79258728 17.98795451 +N 5.84736286 4.99664881 17.10782406 +H 4.61073347 3.79877854 18.14537481 +H 3.93696064 5.21269554 17.59023642 +H 6.58387757 4.34046394 17.3813151 +O 3.89365111 0.19038905 17.88492389 +C 2.74157708 0.04263297 17.16136116 +H 1.98663653 0.69401789 17.6169838 +H 2.18549336 -1.18906105 17.21078112 +H 4.61530847 -0.28301561 17.4269429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2371, +label = "OCO[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55857e-17,'m^2/(molecule*s)'), n=1.51354, Ea=(8.45114,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01488, dn = +|- 0.00190301, dEa = +|- 0.0119851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00791152 1.60590269 12.61455377 +Pt 2.82938911 1.63015378 12.58206449 +Pt 5.66134159 1.63303784 12.58504473 +Pt 1.41377555 4.08488931 12.5714968 +Pt 4.2560393 4.09251308 12.61885844 +Pt 7.06660797 4.09530676 12.59585024 +Pt 2.84117806 6.54271486 12.6223242 +Pt 5.63942247 6.52355073 12.66825972 +Pt 8.48841136 6.53677066 12.57670002 +Pt -0.02372457 0.01802653 15.04202401 +Pt 2.85049319 0.0137979 14.9037579 +Pt 5.63300108 -0.00354172 14.90958393 +Pt 1.43075985 2.47400348 14.91892436 +Pt 4.23116518 2.43213505 14.90353923 +Pt 7.07993869 2.45083786 14.87355126 +Pt 2.80623612 4.8871399 14.91158007 +Pt 5.66602391 4.88590062 15.03332672 +Pt 8.50916598 4.90174385 14.89538954 +O 7.17967271 6.0491636 18.03043371 +O 5.78771648 4.45170702 17.13353897 +C 5.89636928 5.42082254 18.00893426 +H 5.57976697 5.10729852 19.02002825 +H 5.11346194 6.31312702 17.70327445 +H 7.17546219 6.73908201 18.71275954 +O 0.16663135 1.19253332 17.81220985 +N -0.0273507 -0.01766825 17.10590412 +H -0.93210901 -0.33736996 17.47119597 +H 0.82821317 1.67828834 17.26915751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2372, +label = "CC(O)=[Pt] + vacantX <=> [Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.09357e-06,'m^2/(molecule*s)'), n=-0.488873, Ea=(-28.9076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01658, dn = +|- 0.00211825, dEa = +|- 0.0133407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *4 X u0 p0 c0 {3,D} +9 *5 X u0 p0 c0 +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {9,S} +9 *5 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02598893 1.64391523 12.64587383 +Pt 2.82018648 1.64452415 12.58906171 +Pt 5.67151312 1.65950263 12.64694076 +Pt 1.40283822 4.09707408 12.59511806 +Pt 4.23303542 4.09794721 12.60033171 +Pt 7.06477534 4.07128684 12.64134551 +Pt 2.8262049 6.55389596 12.61005096 +Pt 5.64998039 6.54936342 12.59503573 +Pt 8.48266973 6.54999937 12.58432721 +Pt -0.02516804 0.00698878 15.01800861 +Pt 2.79349041 0.01901828 14.92341986 +Pt 5.61600207 0.00575834 14.91566188 +Pt 1.39911582 2.47566974 14.91225946 +Pt 4.19755989 2.47173993 14.9232419 +Pt 7.03125709 2.48608071 15.17163869 +Pt 2.79792803 4.92788469 14.92858519 +Pt 5.62308237 4.94552724 14.9213326 +Pt 8.46422102 4.93765006 14.91729224 +O 7.75783771 1.28775648 17.63808767 +C 6.62841373 3.32028819 18.07809007 +C 7.18104078 2.28173956 17.13737843 +H 5.5852121 3.52932581 17.83353383 +H 6.72775251 2.9853675 19.11170941 +H 7.18554968 4.24946577 17.92786063 +H 8.19356782 0.51989004 16.62350931 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2373, +label = "[Pt]C=CC=[Pt] + OO[Pt] <=> [Pt]C=CC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.91434e-14,'m^2/(molecule*s)'), n=1.60648, Ea=(45.6525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01204, dn = +|- 0.00154247, dEa = +|- 0.00971445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01073318 1.65275354 12.64882575 +Pt 2.87007947 1.61554452 12.59891287 +Pt 5.70687085 1.67632779 12.6614425 +Pt 1.40870135 4.12424912 12.59163724 +Pt 4.25992017 4.09372518 12.58892502 +Pt 7.08556096 4.11314948 12.6197141 +Pt 2.85333191 6.57245341 12.61819175 +Pt 5.66630055 6.57844053 12.59303588 +Pt 8.51544433 6.54757658 12.63451738 +Pt -0.06480301 0.15585299 14.98136447 +Pt 2.85074588 0.01257857 15.05542714 +Pt 5.66292397 0.0806549 14.93669113 +Pt 1.51213553 2.46837061 14.85901321 +Pt 4.2298885 2.47819259 14.95430049 +Pt 6.98604017 2.59372627 15.12392913 +Pt 2.8615673 4.94067849 14.91209933 +Pt 5.55911227 4.97416402 14.89349433 +Pt 8.65844917 4.91044736 15.00741845 +C 7.61045353 5.00919303 16.99292974 +C 6.59975447 5.83443808 16.38049348 +C 7.83864316 3.6398599 16.62297475 +H 8.17397348 5.41530432 17.83439773 +H 8.48537853 3.05443787 17.27661732 +H 5.58675405 6.56157497 17.01029159 +O 3.60372598 6.56287899 17.94464869 +O 4.60329705 7.25519048 17.13699184 +H 3.34015796 5.82502411 17.34757183 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2374, +label = "[Pt]CCC=[Pt] + O=C=C=[Pt] <=> [Pt]CCC#[Pt] + O=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46721e-08,'m^2/(molecule*s)'), n=0.526101, Ea=(140.066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01264, dn = +|- 0.00161802, dEa = +|- 0.0101902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,D} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02506212 1.6320144 12.6815966 +Pt 2.82859838 1.64929325 12.57331462 +Pt 5.6887504 1.64050476 12.6583372 +Pt 1.42343914 4.10045508 12.59596693 +Pt 4.25994447 4.09617343 12.58955116 +Pt 7.07176996 4.09859837 12.61326148 +Pt 2.83663153 6.55525373 12.63219831 +Pt 5.63983805 6.57666531 12.63396677 +Pt 8.52705822 6.58646335 12.63764037 +Pt -0.03777969 0.11311223 15.19529191 +Pt 2.83550003 0.0434547 14.91186926 +Pt 5.60644304 -0.0093956 15.13749541 +Pt 1.4178623 2.46242718 14.90331288 +Pt 4.2323747 2.42884473 14.88880673 +Pt 7.07362993 2.58263972 15.1413124 +Pt 2.77108933 4.8276897 14.92799949 +Pt 5.74921781 4.90504417 14.95400786 +Pt 8.49672425 4.92944534 14.89197309 +C 6.89655211 1.29364345 17.74129958 +C 7.05453324 2.72635441 17.23438005 +C 6.92157361 0.33721598 16.56847724 +H 7.70607737 1.02987447 18.43350195 +H 5.94813793 1.15686228 18.27489548 +H 8.00712527 3.17110212 17.51930524 +H 6.2289876 3.3708507 17.52843293 +H 7.08675593 -0.849894 17.27060637 +O 3.91507463 5.01914146 18.42815135 +C 3.74585889 5.58280982 17.38851228 +C 4.27596779 5.62410178 16.04402519 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2375, +label = "CN[Pt] + [Pt]C=N <=> CN=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76207e-08,'m^2/(molecule*s)'), n=0.676299, Ea=(147.377,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01304, dn = +|- 0.00166917, dEa = +|- 0.0105124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01371574 1.63666611 12.65455476 +Pt 2.84416096 1.63732566 12.57118139 +Pt 5.69154407 1.65241726 12.62611004 +Pt 1.45366092 4.08139602 12.5707499 +Pt 4.26920467 4.0810455 12.62874549 +Pt 7.09829691 4.10073427 12.58880329 +Pt 2.80304361 6.56275299 12.68692189 +Pt 5.6408948 6.48969608 12.63217166 +Pt 8.52327283 6.57024953 12.58481749 +Pt 0.07441998 -0.0088996 14.9732381 +Pt 2.81885011 -0.03421681 14.86794751 +Pt 5.79050846 0.02129128 15.06998327 +Pt 1.45425676 2.45193005 14.92677892 +Pt 4.14396112 2.34733647 14.92460743 +Pt 7.24360996 2.52929527 14.99134512 +Pt 2.92923996 4.88089115 14.94559441 +Pt 5.74768204 4.91522795 15.07506201 +Pt 8.654143 4.96857832 14.83255121 +N 6.43448253 3.63784894 16.51633144 +C 7.21822043 4.09738012 17.65986814 +H 8.14010504 4.61103731 17.35379949 +H 6.61046506 4.78396341 18.25955889 +H 7.49525367 3.22908 18.26944666 +H 5.34437189 2.74182836 16.87948167 +N 5.14580028 0.59974689 16.93410562 +C 4.55845312 1.80904524 16.96860345 +H 3.77921864 1.95131111 17.7231845 +H 4.77531282 -0.12171122 17.54854366 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2376, +label = "[Pt]#CCC#[Pt] + C#[Pt] <=> C$[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.9924e-07,'m^2/(molecule*s)'), n=0.480326, Ea=(106.507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00858, dn = +|- 0.00110024, dEa = +|- 0.00692929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 *2 X u0 p0 c0 {3,T} +8 *3 C u0 p0 c0 {9,S} {10,T} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *3 C u0 p0 c0 {10,Q} +10 *5 X u0 p0 c0 {9,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01100903 1.67182947 12.62434861 +Pt 2.84264892 1.66959038 12.61444408 +Pt 5.65744464 1.68613384 12.63741356 +Pt 1.43369759 4.12943935 12.62649328 +Pt 4.22770351 4.13412855 12.65906138 +Pt 7.05632087 4.08032189 12.65181662 +Pt 2.82374712 6.55642697 12.59757753 +Pt 5.66389299 6.52777059 12.61746137 +Pt 8.48567815 6.56036834 12.58424808 +Pt 0.04259151 0.03298641 14.92996835 +Pt 2.79699997 0.05509167 14.91521196 +Pt 5.55181891 0.06544276 14.92318157 +Pt 1.42566424 2.52667229 14.91118544 +Pt 4.12967061 2.54243975 15.03034414 +Pt 7.15249876 2.46411998 15.17020112 +Pt 2.74165499 5.03429362 15.22639755 +Pt 5.657443 5.00459096 15.12963304 +Pt 8.45121629 4.95216074 14.8957032 +C 5.87835373 2.83779862 17.56048655 +C 5.4843209 3.36016199 16.19260776 +C 6.9399443 1.8978789 17.03183779 +H 5.06683058 2.36646173 18.12696141 +H 6.35493655 3.60495944 18.18582438 +C 7.03529035 -0.51126928 16.12359901 +H 7.04761737 0.38863388 17.06539181 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2377, +label = "CCC#[Pt] + NN=[Pt] <=> CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66405e-07,'m^2/(molecule*s)'), n=0.589951, Ea=(130.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01687, dn = +|- 0.00215517, dEa = +|- 0.0135732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02466677 1.70314451 12.6622154 +Pt 2.84569097 1.69839043 12.61317678 +Pt 5.68278442 1.6915735 12.67644981 +Pt 1.4116053 4.13170571 12.57437882 +Pt 4.272586 4.13312231 12.59508293 +Pt 7.07460576 4.14141971 12.62618195 +Pt 2.8536052 6.59990741 12.59685219 +Pt 5.65824912 6.63209676 12.6458951 +Pt 8.54059927 6.61896062 12.65592394 +Pt 0.00213958 0.08299716 15.05790836 +Pt 2.83571521 0.07224426 14.94636267 +Pt 5.6730777 -0.00329744 15.09614771 +Pt 1.39408577 2.51622746 14.92887249 +Pt 4.16247567 2.471639 15.01659085 +Pt 7.02591578 2.64258952 15.19085629 +Pt 2.80577327 4.91796291 14.84155331 +Pt 5.65102499 5.09360951 14.98740432 +Pt 8.51409167 4.97052456 14.92023601 +C 5.22698875 3.72964336 17.65747049 +C 4.13576914 2.95042492 18.4081308 +C 5.36113157 3.53596204 16.16761139 +H 6.20708987 3.5179258 18.08672416 +H 5.05246911 4.80130821 17.81443649 +H 4.12068548 3.31174452 19.44056691 +H 4.32398419 1.87611939 18.42174345 +H 3.14786923 3.12598435 17.9781994 +N 7.18023994 0.44146523 17.70885799 +N 7.14230665 -0.00117768 16.55683665 +H 8.10518234 0.8117381 17.97251447 +H 7.49583472 2.31488447 16.66442269 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2378, +label = "CC(C)[Pt] + CC[Pt] <=> CC(C)=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58427e-16,'m^2/(molecule*s)'), n=1.51391, Ea=(177.694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02627, dn = +|- 0.0033406, dEa = +|- 0.021039 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {19,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01657398 1.63663049 12.6555982 +Pt 2.83717588 1.63006057 12.58484894 +Pt 5.69292609 1.64024531 12.64138862 +Pt 1.42333364 4.08089296 12.58885861 +Pt 4.256007 4.08349912 12.59081016 +Pt 7.08800654 4.04797819 12.64568512 +Pt 2.84125155 6.53561468 12.59602756 +Pt 5.67282734 6.53162998 12.58637433 +Pt 8.50214823 6.53490943 12.58213353 +Pt 0.03018615 -0.03825678 14.91881588 +Pt 2.85776398 -0.00626805 14.9161143 +Pt 5.6746688 -0.00857707 14.9145934 +Pt 1.4293258 2.44308311 14.91461289 +Pt 4.2468262 2.44444246 14.9007296 +Pt 7.07781772 2.4718771 15.27219845 +Pt 2.83933857 4.88692424 14.91977893 +Pt 5.68128582 4.89345639 14.917614 +Pt 8.51531771 4.91133222 14.90403484 +C 7.77170967 3.68583171 17.98978244 +C 5.69679848 2.23730331 17.99915159 +C 7.05283171 2.50104361 17.35646378 +H 7.80112284 3.56119444 19.08152948 +H 7.23279157 4.61485592 17.77398418 +H 8.79479303 3.79397762 17.62661883 +H 5.24842509 1.30236217 17.65845852 +H 5.8127412 2.18891667 19.09141938 +H 4.99839481 3.0503806 17.77409748 +H 7.71032149 1.55928545 17.61752073 +C 0.4564889 -0.41974225 19.09935934 +C -0.0232704 0.15566076 17.8181888 +H 0.76107323 -1.46611642 18.93823642 +H -0.3422028 -0.45430148 19.84680153 +H 1.31793683 0.11637114 19.4997649 +H 0.68986311 0.65852607 17.17091021 +H -0.92775142 -0.24720814 17.37391375 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2379, +label = "[Pt]CCC#[Pt] + CO[Pt] <=> [Pt]=CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.53315e-14,'m^2/(molecule*s)'), n=1.68141, Ea=(88.4964,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02344, dn = +|- 0.00298463, dEa = +|- 0.0187971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04728775 1.6478929 12.64864249 +Pt 2.8507439 1.60652399 12.67820184 +Pt 5.67694456 1.65833804 12.66990637 +Pt 1.40642813 4.06440672 12.58570794 +Pt 4.23114198 4.05634068 12.60083295 +Pt 7.06712175 4.08521408 12.58975792 +Pt 2.82335936 6.53303021 12.5845607 +Pt 5.65493289 6.57108606 12.60180498 +Pt 8.48227552 6.55680864 12.60894647 +Pt -0.05992103 0.00755899 14.94775706 +Pt 2.78102294 -0.08359815 15.20757309 +Pt 5.68469195 0.00654253 14.91186886 +Pt 1.39089794 2.39743001 14.92676813 +Pt 4.14236617 2.36754019 15.02292662 +Pt 7.10711024 2.49487102 15.16007558 +Pt 2.80047485 4.89507389 14.89762173 +Pt 5.55015024 4.90516092 14.87441676 +Pt 8.55693709 4.90150494 14.90544449 +C 7.05932409 4.68998773 17.40569855 +C 7.02697099 3.16875942 17.07872175 +C 7.04068022 5.43247114 16.09171523 +H 6.18813096 4.97420581 18.01527351 +H 7.95520044 4.95141849 17.98587808 +H 7.69306837 2.60224707 17.7385399 +H 5.64506103 2.71390144 17.21366098 +O 4.56089021 2.34730574 17.17787027 +C 3.66885768 2.91280847 18.15278983 +H 4.11648286 2.79078475 19.14368585 +H 3.46818361 3.97082527 17.95451112 +H 2.73080203 2.35532058 18.11291234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2380, +label = "CC(O)[Pt] + [Pt]C#N <=> CC(O)=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03221e-13,'m^2/(molecule*s)'), n=1.82201, Ea=(96.9641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02601, dn = +|- 0.00330801, dEa = +|- 0.0208338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02690453 1.64873763 12.65547758 +Pt 2.79894456 1.63734692 12.61043445 +Pt 5.6647886 1.64498419 12.64234019 +Pt 1.39234741 4.06145239 12.62631124 +Pt 4.22306395 4.08201805 12.59183272 +Pt 7.056073 4.06256718 12.63375835 +Pt 2.80916331 6.53312877 12.58219108 +Pt 5.64398514 6.53753524 12.57607965 +Pt 8.47512013 6.53626374 12.57185571 +Pt -0.04438275 -0.02299557 14.88806041 +Pt 2.80144899 -0.02501772 14.90624978 +Pt 5.61019717 -0.02076039 14.90888798 +Pt 1.40929345 2.44237239 15.05396327 +Pt 4.19963124 2.4427055 14.91693856 +Pt 6.99882433 2.44797117 15.17077671 +Pt 2.7938441 4.90960324 14.91712534 +Pt 5.60922295 4.9150133 14.90443104 +Pt 8.45438951 4.92325375 14.90946208 +O 6.90099071 3.72739565 17.7988165 +C 6.60342731 1.41947189 18.07794643 +C 7.08630188 2.53887453 17.197745 +H 5.50709854 1.44956279 18.10797459 +H 6.97749579 1.56701995 19.09555482 +H 6.92256345 0.44958013 17.70031932 +H 8.54743901 2.35768392 17.14826521 +H 7.16312146 4.45685936 17.19617932 +N 2.02667561 2.1189873 18.04129388 +C 1.31514504 2.26423747 17.09551808 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2381, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01835e-11,'m^2/(molecule*s)'), n=0.285035, Ea=(125.369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03447, dn = +|- 0.00436674, dEa = +|- 0.0275016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01169884 1.6151462 12.66844789 +Pt 2.83830898 1.62609416 12.57880497 +Pt 5.68942647 1.6389962 12.63166552 +Pt 1.42179025 4.08075596 12.57875358 +Pt 4.25650095 4.08301137 12.58967991 +Pt 7.08722732 4.05638875 12.62747398 +Pt 2.85242063 6.54067483 12.62636267 +Pt 5.6418829 6.5466132 12.64167203 +Pt 8.49658281 6.5329545 12.57213816 +Pt 0.03372901 -0.00785225 15.1139766 +Pt 2.87239129 -0.01068631 14.91447161 +Pt 5.65220449 -0.02426079 14.90082037 +Pt 1.44520298 2.45659891 14.88974532 +Pt 4.24397414 2.44243663 14.90038865 +Pt 7.07277324 2.45086556 15.15803434 +Pt 2.83528067 4.87889721 14.90849548 +Pt 5.68842436 4.87825134 14.91752054 +Pt 8.51387886 4.90459881 14.90690099 +O 8.03077674 3.33395562 17.75868867 +C 5.8943844 2.20072203 18.00296568 +C 7.18112447 2.37143594 17.22064918 +H 5.26090573 3.08409867 17.87476609 +H 5.33551791 1.33387623 17.64969463 +H 6.12163917 2.07297298 19.06940854 +H 7.53595862 3.89719188 18.37582287 +C -0.00333424 0.00940161 17.04871474 +H 0.88461765 0.30317827 17.61075697 +H -0.74004504 -0.588277 17.58724943 +H -0.70783229 1.33877046 17.27941824 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2382, +label = "OCO[Pt] + N=[Pt] <=> N[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.49132e-13,'m^2/(molecule*s)'), n=1.37766, Ea=(88.1566,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00455, dn = +|- 0.000584774, dEa = +|- 0.00368289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0343167 1.60824916 12.644125 +Pt 2.82214744 1.61085654 12.58026491 +Pt 5.6732545 1.60458272 12.64684329 +Pt 1.39711647 4.05426966 12.57056537 +Pt 4.25026815 4.05130165 12.56976899 +Pt 7.07292524 4.06070307 12.58127884 +Pt 2.82108758 6.51075765 12.60332919 +Pt 5.63330943 6.54845752 12.63494206 +Pt 8.50650137 6.54463555 12.64395013 +Pt 0.01915791 -0.12394725 15.03490405 +Pt 2.81698539 -0.07695831 14.94764553 +Pt 5.60989385 -0.12643968 15.05534218 +Pt 1.40775315 2.36163021 14.90140725 +Pt 4.21415104 2.35787415 14.90331378 +Pt 7.06200678 2.46932595 15.01654109 +Pt 2.81633739 4.7261013 14.86847392 +Pt 5.64444304 4.84765811 14.88291978 +Pt 8.48011717 4.84071555 14.90003205 +O 8.78136524 2.07135149 18.19541593 +O 6.83241617 2.80391175 17.06593032 +C 7.39377246 1.97202045 17.97255927 +H 6.90808846 2.10014489 18.94952592 +H 7.1734445 0.8915876 17.61079769 +H 9.2385876 2.05622041 17.33066492 +N 11.31714002 7.07652622 16.42956944 +H 11.32986948 6.2208052 17.00196405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2383, +label = "C=C(O)[Pt] + O=C=C[Pt] <=> C=C(O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02867e-12,'m^2/(molecule*s)'), n=0.955021, Ea=(39.8135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0237, dn = +|- 0.00301845, dEa = +|- 0.0190101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00020618 1.62551407 12.60013353 +Pt 2.86514991 1.63708118 12.62468216 +Pt 5.67564914 1.65541621 12.65640648 +Pt 1.40788884 4.08127346 12.59887829 +Pt 4.26164718 4.08116779 12.61354862 +Pt 7.07953907 4.09678751 12.62369385 +Pt 2.83554742 6.54227946 12.58090854 +Pt 5.67944599 6.50439794 12.64324283 +Pt 8.50325679 6.5259726 12.61415004 +Pt 0.02080971 -0.02398601 14.91668848 +Pt 2.85202739 -0.00222433 14.94736053 +Pt 5.66985807 -0.009746 14.91753265 +Pt 1.45587115 2.41736954 14.91389449 +Pt 4.23037143 2.45018577 15.08533057 +Pt 7.13930622 2.41405669 14.97843532 +Pt 2.82199734 4.91952594 14.87147001 +Pt 5.65164247 4.89403319 15.08659168 +Pt 8.52811985 4.92696335 15.03350209 +O 5.50853722 5.04231843 18.0085317 +C 4.56144045 3.05122048 17.0694432 +C 5.41153965 4.26528466 16.93765062 +H 5.04412056 2.21670787 17.57852756 +H 3.62107176 3.30974428 17.56637593 +H 5.9913369 5.86248636 17.7928827 +O 8.73511242 4.84181779 17.92086374 +C 7.55820047 3.02146477 16.82558015 +C 8.32100683 4.21234079 16.96667499 +H 7.47248261 2.34246156 17.6764395 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2384, +label = "CC(O)=[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2195e-07,'m^2/(molecule*s)'), n=0.104773, Ea=(64.0296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06755, dn = +|- 0.00842136, dEa = +|- 0.0530375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04064357 1.61502555 12.70123527 +Pt 2.81402234 1.62933454 12.57578087 +Pt 5.67739052 1.64011713 12.64305302 +Pt 1.40703002 4.07640018 12.57898876 +Pt 4.23223973 4.08260778 12.5664157 +Pt 7.08476502 4.04360248 12.61102551 +Pt 2.84261764 6.55125204 12.64464265 +Pt 5.63147436 6.56577423 12.61285018 +Pt 8.48932134 6.53925262 12.57724572 +Pt -0.01156417 -0.06934677 15.19435688 +Pt 2.83836144 -0.00763208 14.91171803 +Pt 5.6321842 -0.02251611 14.92843975 +Pt 1.39516376 2.43945029 14.90678948 +Pt 4.19263124 2.43950782 14.88208698 +Pt 7.02647042 2.5036183 15.19609225 +Pt 2.79261871 4.86716426 14.89949584 +Pt 5.65822169 4.89509141 14.81940736 +Pt 8.49620188 4.92313711 14.89926123 +O 7.48614014 3.80594367 17.75258368 +C 5.6730345 2.22446129 17.96847954 +C 6.87613821 2.70936 17.1917762 +H 4.79755599 2.8525816 17.76152545 +H 5.41242241 1.20381348 17.68748103 +H 5.88015934 2.25032588 19.0467288 +H 7.00628608 4.10059522 18.5471068 +O -0.06081061 0.82784752 17.91174285 +C 0.44026036 -1.44216218 17.89024855 +C 0.11437818 -0.17477303 17.14736596 +H -0.4657365 -2.05830343 17.9053733 +H 1.20309854 -1.99949739 17.35024756 +H 0.74647182 -1.21873587 18.91578309 +H -0.61723059 1.68698632 17.34453813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2385, +label = "CCO[Pt] + CO[Pt] <=> 1Ou0p2c0{2,S}{3,S}{10,vdW}2Cu0p0c0{1,S}{4,S}{5,S}{6,S}3Cu0p0c0{1,S}{7,S}{8,S}{9,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{3,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.88993e-19,'m^2/(molecule*s)'), n=2.5634, Ea=(158.558,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08354, dn = +|- 0.0103376, dEa = +|- 0.065106 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *4 O u0 p2 c0 {11,S} {15,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *6 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {8,S} {15,vdW} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {6,vdW} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00632471 1.67612052 12.63545093 +Pt 2.84181155 1.62831389 12.63853544 +Pt 5.68389267 1.67025547 12.62189329 +Pt 1.43676104 4.10831781 12.57050278 +Pt 4.25322821 4.10958023 12.57495872 +Pt 7.08788203 4.09423816 12.61853995 +Pt 2.84580418 6.56465065 12.58173739 +Pt 5.6839 6.58020001 12.60233675 +Pt 8.49797375 6.57922175 12.59109472 +Pt 0.01610739 0.05669898 14.91370254 +Pt 2.85198523 0.08639662 15.04516342 +Pt 5.70247667 0.05996979 14.90197273 +Pt 1.45736453 2.5434471 14.91857202 +Pt 4.26215016 2.54368375 14.91279443 +Pt 7.11918283 2.53739276 15.0437297 +Pt 2.85949426 4.97635696 14.9277997 +Pt 5.65037112 4.97652377 14.87405401 +Pt 8.56391055 4.97395504 14.84808496 +O 6.864831 2.57965695 17.22038584 +C 7.60969604 3.16650346 18.08668795 +C 7.37134168 5.23907189 17.86814139 +H 7.24003853 3.14590006 19.11806915 +H 8.6940569 3.21015365 17.93964696 +H 7.75936946 5.57638952 18.82027682 +H 6.3046273 5.13855936 17.72859137 +H 8.05089603 5.11156182 17.02664229 +O 3.05120162 -0.17252662 17.16965512 +C 2.19269881 0.61333261 17.996934 +H 2.48529518 0.46999732 19.04377126 +H 2.32197179 1.66986267 17.73676562 +H 1.13529154 0.34450043 17.8717764 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2386, +label = "CCO[Pt] + N[Pt] <=> CCON + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32066e-11,'m^2/(molecule*s)'), n=0.958695, Ea=(101.95,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00223, dn = +|- 0.000287431, dEa = +|- 0.00181023 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00196679 1.64698713 12.63388322 +Pt 2.8440824 1.65193299 12.58860383 +Pt 5.67181704 1.66197239 12.59841488 +Pt 1.42231832 4.11273689 12.57886291 +Pt 4.25743755 4.11093449 12.59664641 +Pt 7.08198706 4.08768359 12.62371173 +Pt 2.84430209 6.56318706 12.60502339 +Pt 5.63999256 6.57982978 12.66382574 +Pt 8.48271873 6.54947778 12.56949059 +Pt 0.10763133 0.04673072 15.00744588 +Pt 2.91891507 0.06167705 14.94371661 +Pt 5.66622282 0.03505408 14.86791032 +Pt 1.49746306 2.54438962 14.89390255 +Pt 4.27971872 2.51612239 14.92780732 +Pt 7.10711386 2.55749035 14.96863295 +Pt 2.86622199 4.94903838 14.92137427 +Pt 5.70916962 4.95238472 14.93978579 +Pt 8.54828654 4.97530503 14.93062883 +O 7.28300697 1.87465976 17.19389502 +C 7.85642067 2.75760918 18.17844643 +C 6.83845 3.84604809 18.50910427 +H 8.06882676 2.16713276 19.07950101 +H 8.78860453 3.19483046 17.79817995 +H 6.59953806 4.43318518 17.62005566 +H 5.91926202 3.41128524 18.90665447 +H 7.27191889 4.51209367 19.26103467 +N 8.30804876 0.3854134 16.96335989 +H 7.70288996 -0.26200393 17.46628209 +H 9.12952076 0.63145927 17.51507237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2387, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40741e-14,'m^2/(molecule*s)'), n=1.77093, Ea=(139.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02576, dn = +|- 0.00327727, dEa = +|- 0.0206402 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02051004 1.63688731 12.63851718 +Pt 2.82990396 1.64192647 12.58113646 +Pt 5.68074798 1.63685726 12.63923501 +Pt 1.4018767 4.08217084 12.57818359 +Pt 4.25789882 4.08197697 12.57835645 +Pt 7.0765805 4.0838675 12.61228583 +Pt 2.83016785 6.53414108 12.57903757 +Pt 5.64183635 6.5708841 12.63758983 +Pt 8.5118799 6.57107724 12.6371461 +Pt 0.030887 -0.06837435 14.95818267 +Pt 2.82845333 0.00740798 14.94040982 +Pt 5.62528299 -0.06899299 14.95813653 +Pt 1.42012951 2.43321501 14.90623528 +Pt 4.23660683 2.43332424 14.90641623 +Pt 7.07506051 2.63151401 15.01113115 +Pt 2.82855898 4.81726261 14.86673785 +Pt 5.6488401 4.9258561 14.92703915 +Pt 8.50164125 4.92546928 14.92650542 +C 7.07913895 2.46173911 17.00215629 +H 7.99359736 2.74646486 17.52452536 +H 6.17048889 2.75724881 17.52852079 +H 7.07474208 1.09215528 16.86624592 +O 7.07461407 -0.03686416 16.48055502 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2388, +label = "NN=[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20453e-06,'m^2/(molecule*s)'), n=0.44767, Ea=(92.306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01774, dn = +|- 0.00226615, dEa = +|- 0.0142722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01892419 1.6130952 12.69459694 +Pt 2.82691616 1.62912156 12.57604108 +Pt 5.68866814 1.64059496 12.65893884 +Pt 1.41318436 4.07990336 12.57584473 +Pt 4.23792385 4.08077273 12.5790743 +Pt 7.08780047 4.0564984 12.60473588 +Pt 2.85379787 6.5498413 12.65821454 +Pt 5.64604497 6.55896623 12.59972529 +Pt 8.49704303 6.54007065 12.56675411 +Pt -0.0329839 -0.02744996 15.15191066 +Pt 2.83113747 -0.01429509 14.90493266 +Pt 5.59657188 -0.05388516 14.93075176 +Pt 1.42438653 2.44928588 14.91007745 +Pt 4.17747715 2.44170299 14.90983086 +Pt 6.99577951 2.44776431 15.05738103 +Pt 2.79383508 4.86444862 14.91686963 +Pt 5.63349424 4.9065363 14.84034746 +Pt 8.48983264 4.9130845 14.89568269 +N 6.36572088 3.34226574 17.73486109 +N 7.03366355 2.50738088 16.99618513 +H 6.35605829 3.2176833 18.74214825 +H 5.85175853 4.1121082 17.29629497 +N -0.2526141 0.46404026 17.91855825 +N 0.20770753 -0.34054502 17.0743339 +H -0.06166261 0.18894149 18.88990175 +H -0.86092761 1.50483331 17.59164167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2389, +label = "CCC(=O)[Pt] + [Pt] <=> CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19433e-12,'m^2/(molecule*s)'), n=0.920328, Ea=(103.361,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01516, dn = +|- 0.00193824, dEa = +|- 0.012207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01956752 1.63700984 12.63565053 +Pt 2.85054777 1.62865096 12.61423919 +Pt 5.66858698 1.64332312 12.61439757 +Pt 1.4232207 4.0748733 12.58511909 +Pt 4.26314117 4.09190575 12.60337052 +Pt 7.07933455 4.09195207 12.60617323 +Pt 2.84176971 6.53893505 12.59071292 +Pt 5.67074871 6.51491106 12.63202504 +Pt 8.50189096 6.54007139 12.5875154 +Pt 0.03283892 -0.04793138 14.94734397 +Pt 2.83665974 -0.04021907 14.94438452 +Pt 5.6775037 -0.01179261 14.90670931 +Pt 1.43857978 2.42883249 14.93635104 +Pt 4.18054708 2.43127796 14.94372835 +Pt 7.18323996 2.41294611 14.95890086 +Pt 2.82000989 4.91273141 14.90106114 +Pt 5.67988893 4.86465108 15.07021382 +Pt 8.53516833 4.91493465 14.89547645 +O 6.70628023 3.01841385 17.00156832 +C 5.21911125 4.57067487 18.12004703 +C 4.84559577 3.65049893 19.29241419 +C 5.68161254 3.78987136 16.88932132 +H 4.37280583 5.19788158 17.83417949 +H 6.05020735 5.23058991 18.3939993 +H 5.69463101 3.03801302 19.59804244 +H 4.52824004 4.25561062 20.14452318 +H 4.01932667 2.98834575 19.02176392 +H 4.64002679 3.04742254 16.53865355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2390, +label = "CN[Pt] + CO[Pt] <=> CN=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16323e-13,'m^2/(molecule*s)'), n=1.50992, Ea=(49.0461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00685, dn = +|- 0.000880024, dEa = +|- 0.00554237 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03282972 1.6625402 12.68488862 +Pt 2.80985758 1.57804328 12.62938667 +Pt 5.6938098 1.65593804 12.61461839 +Pt 1.44920697 4.06261306 12.56327125 +Pt 4.25079111 4.0838436 12.57935528 +Pt 7.09357604 4.09653906 12.59483326 +Pt 2.84827953 6.54319562 12.59238366 +Pt 5.65274825 6.52588147 12.65047665 +Pt 8.51284775 6.56249935 12.57460948 +Pt 0.01669984 0.04784592 14.96061137 +Pt 2.87118356 -0.01888161 15.01008919 +Pt 5.74422822 0.05640366 14.90331917 +Pt 1.46970083 2.46228597 14.97344191 +Pt 4.22522635 2.4174364 14.86211099 +Pt 7.18087495 2.57608649 15.16503463 +Pt 2.86970999 4.92841614 14.93080435 +Pt 5.60154375 4.87000619 14.91460787 +Pt 8.66950086 4.93746146 14.79688618 +N 6.44152692 3.95765518 16.5566075 +C 5.64034784 3.42755014 17.66484652 +H 5.17962463 4.26314214 18.20507544 +H 4.84744243 2.74667061 17.3332085 +H 6.30297785 2.88418075 18.34919104 +H 7.03471321 5.0805766 16.91326389 +O 7.40539163 6.20561557 16.97827011 +C 7.66527604 6.79300617 18.25362475 +H 8.58916341 7.37782456 18.21350099 +H 6.83651088 7.44366051 18.55418308 +H 7.78525039 5.9943624 18.99397734 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2391, +label = "CCC[Pt] + vacantX <=> [Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.93691e-12,'m^2/(molecule*s)'), n=0.646298, Ea=(80.0699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0377, dn = +|- 0.00476805, dEa = +|- 0.0300291 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 {3,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02360678 1.62442502 12.68729394 +Pt 2.82016603 1.68050998 12.58419495 +Pt 5.6534408 1.67308935 12.6038126 +Pt 1.37438329 4.09920674 12.56272412 +Pt 4.24585098 4.12726077 12.60715986 +Pt 7.0338146 4.13236164 12.65043428 +Pt 2.82858646 6.58031267 12.60710487 +Pt 5.64657419 6.57568925 12.63047103 +Pt 8.49184664 6.56704003 12.58012096 +Pt -0.00177532 0.10635156 15.11189591 +Pt 2.87910782 0.11438433 14.87194199 +Pt 5.64097346 0.08505605 14.92109392 +Pt 1.40632936 2.55027547 14.94147956 +Pt 4.23382003 2.54122892 14.9329929 +Pt 7.04467942 2.56294687 14.95777552 +Pt 2.74353531 4.94079263 14.84045864 +Pt 5.64805739 5.00899525 15.08380677 +Pt 8.47775707 4.98335869 14.93386281 +C 5.87302254 6.41234144 17.82252127 +C 5.20559929 7.09419365 19.02634798 +C 4.89482572 6.03452716 16.71912329 +H 6.68352347 7.03680509 17.43483573 +H 6.33165778 5.4683929 18.14661948 +H 4.7882275 8.06707925 18.75029465 +H 5.93996352 7.25636098 19.81830742 +H 4.39925816 6.47944532 19.43546249 +H 4.04679995 5.4804765 17.13123169 +H 4.08108638 7.36519015 16.716972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2392, +label = "[Pt]=CCC=[Pt] + C=C(C)[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.11116e-09,'m^2/(molecule*s)'), n=0.581938, Ea=(128.394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01726, dn = +|- 0.00220505, dEa = +|- 0.0138873 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {17,D} +12 C u0 p0 c0 {10,S} {16,S} {18,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} +18 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,D} +13 *4 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 X u0 p0 c0 {12,D} +18 *5 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01936845 1.63093044 12.67723663 +Pt 2.8149314 1.63564907 12.60992229 +Pt 5.68588148 1.62819226 12.6643238 +Pt 1.37732112 4.05858996 12.59359283 +Pt 4.25673513 4.0821489 12.55601023 +Pt 7.06360835 4.05777399 12.61107674 +Pt 2.80518558 6.55162333 12.57712463 +Pt 5.64793764 6.5751341 12.66264093 +Pt 8.45256605 6.58768324 12.66443057 +Pt -0.12347356 -0.10785609 15.05031316 +Pt 2.74675645 0.04394415 15.1981516 +Pt 5.60993202 -0.04632383 15.07145968 +Pt 1.4653315 2.45645465 14.99964567 +Pt 4.26680347 2.44900935 14.88198425 +Pt 7.11820008 2.52707521 15.15455684 +Pt 2.81749043 4.83314353 14.79254534 +Pt 5.64318639 4.91183237 14.90413797 +Pt 8.44789591 4.96113783 14.88908141 +C 6.98068662 0.85621116 17.62324545 +C 7.47300252 2.10794116 16.96972461 +C 6.95537652 -0.25744939 16.58904929 +H 7.60090557 0.57730807 18.48805165 +H 5.96687307 1.04709354 18.00748051 +H 8.7868525 2.16754475 17.21391424 +H 6.96369385 -1.24271093 17.06486193 +C 2.05959659 3.17417368 17.95082565 +C 2.18928914 0.73069358 17.14044033 +C 1.58814403 2.08886732 17.00193573 +H 3.12347581 3.37796845 17.78548247 +H 1.93197432 2.84316573 18.98924905 +H 1.50125078 4.10038325 17.80475156 +H 3.11725517 0.74874853 17.72220648 +H 1.51681671 -0.0404058 17.52274376 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2393, +label = "CN[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34593e-06,'m^2/(molecule*s)'), n=0.462305, Ea=(124.086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02351, dn = +|- 0.00299349, dEa = +|- 0.0188529 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01802124 1.62577526 12.57376551 +Pt 2.80646134 1.61102255 12.61251273 +Pt 5.63775741 1.632066 12.59033785 +Pt 1.39600264 4.08219514 12.57106857 +Pt 4.24732299 4.09368085 12.63887807 +Pt 7.04678576 4.08740509 12.62399323 +Pt 2.81831034 6.53371022 12.57989591 +Pt 5.67383581 6.51955948 12.69759535 +Pt 8.46283949 6.54003284 12.61845537 +Pt -0.0657906 0.00368276 14.90725712 +Pt 2.7775295 0.0082079 15.08340568 +Pt 5.64532115 -0.02114693 14.90342004 +Pt 1.33645149 2.46234115 14.90123184 +Pt 4.18608079 2.4322688 14.92284073 +Pt 7.03893157 2.41689151 14.90280468 +Pt 2.75015962 4.89150898 14.91105068 +Pt 5.58061636 4.85213319 15.07758017 +Pt 8.46314986 4.87943673 14.90444976 +N 5.61948754 4.73355549 17.07888918 +C 5.47734051 5.8272341 17.94669457 +H 4.56532192 6.39872318 17.75256336 +H 5.54441727 5.51927314 18.99449778 +H 6.31545621 6.61149622 17.76654196 +H 6.24377403 4.00954813 17.42030514 +O 7.77570302 9.24015581 18.73741101 +C 7.13748881 8.90143931 17.74417539 +C 7.49479963 7.70014334 16.96308127 +H 6.24318686 9.46939138 17.4075473 +H 8.30525463 7.12223172 17.41604023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2394, +label = "CCC=[Pt] + ON=[Pt] <=> ON[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51718e-16,'m^2/(molecule*s)'), n=2.70986, Ea=(145.578,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03155, dn = +|- 0.00400168, dEa = +|- 0.0252025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00837465 1.67178604 12.66618991 +Pt 2.81621761 1.60201459 12.62141772 +Pt 5.70735901 1.66888719 12.57885149 +Pt 1.41205554 4.10920737 12.65927334 +Pt 4.27527641 4.10726186 12.56169956 +Pt 7.11119828 4.10862613 12.64390372 +Pt 2.87395795 6.55304373 12.57508628 +Pt 5.68789195 6.53793467 12.63430803 +Pt 8.51700491 6.56831052 12.59067044 +Pt 0.10982271 0.04155682 14.94251857 +Pt 2.91203068 0.04187019 15.06231272 +Pt 5.85262224 0.1165593 14.84597544 +Pt 1.49831809 2.4909823 14.96790936 +Pt 4.25499468 2.46153072 14.82543259 +Pt 7.18235754 2.54218936 15.13305636 +Pt 2.95178929 4.9450216 14.91419913 +Pt 5.70469589 4.87782986 15.00721033 +Pt 8.71204685 5.02621105 14.98770923 +C 7.05105664 4.10518543 17.76394263 +C 6.37037863 4.28347075 19.10754844 +C 6.28495014 3.57250223 16.66969407 +H 8.09803754 3.79546241 17.8149011 +H 7.37973807 5.31598958 17.26873402 +H 6.24813894 3.31958242 19.61509307 +H 5.38214693 4.73635868 18.99540195 +H 6.96758824 4.92246779 19.76312345 +H 5.28469273 3.23470674 16.97650903 +O 9.0154446 6.78024511 17.36451259 +N 7.9717308 6.18767287 16.54870769 +H 8.62933749 7.62686934 17.6558053 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2395, +label = "OCO[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.24762e-14,'m^2/(molecule*s)'), n=1.50907, Ea=(32.0991,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0125, dn = +|- 0.00160094, dEa = +|- 0.0100827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00031961 1.6196393 12.60593423 +Pt 2.8455864 1.63074866 12.60734894 +Pt 5.65771322 1.63659489 12.6354888 +Pt 1.42376493 4.08362309 12.58416304 +Pt 4.25474316 4.06279488 12.63060925 +Pt 7.09523976 4.05662328 12.6224801 +Pt 2.83991248 6.54439324 12.61239414 +Pt 5.64904435 6.53742404 12.61638634 +Pt 8.53103907 6.54081308 12.62237308 +Pt 0.13636686 -0.0741807 15.03456484 +Pt 2.86585675 -0.03685542 14.90487489 +Pt 5.64083438 -0.01062694 15.03495607 +Pt 1.41675908 2.46093771 14.8819759 +Pt 4.20178372 2.5067865 15.01569916 +Pt 7.10122223 2.48352488 15.01030112 +Pt 2.82606444 4.91461961 14.89902238 +Pt 5.71866722 4.89473633 14.9259772 +Pt 8.52081204 4.89720119 14.93811826 +O 5.64035695 3.56696383 17.99800177 +O 4.01093597 2.21300868 17.11828517 +C 5.07313075 2.26942057 17.89222312 +H 4.88698102 1.82028436 18.88380965 +H 5.9430941 1.56507408 17.39394231 +H 6.4782931 3.51055287 18.48348887 +C 8.38216647 -0.0034181 18.1556749 +C 7.94268238 0.30948707 16.93267284 +C 6.85222347 0.96826679 16.32617443 +H 9.28706842 -0.57681988 18.30865977 +H 7.82033508 0.30203006 19.03521904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2396, +label = "CN[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17493e-05,'m^2/(molecule*s)'), n=-0.445676, Ea=(113.716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01733, dn = +|- 0.00221417, dEa = +|- 0.0139448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00478809 1.63071358 12.57945842 +Pt 2.81722399 1.6065971 12.60576633 +Pt 5.6630845 1.62482676 12.5963565 +Pt 1.39356028 4.07929081 12.60004925 +Pt 4.26529695 4.09626489 12.59627547 +Pt 7.07667869 4.10066342 12.66572047 +Pt 2.82484977 6.53970134 12.59854466 +Pt 5.68294789 6.52516476 12.66713155 +Pt 8.49615872 6.52511012 12.61981525 +Pt -0.0180454 0.00411387 14.89927909 +Pt 2.84486364 0.01131513 15.02272951 +Pt 5.67160243 -0.00519596 14.97538434 +Pt 1.39842819 2.44118482 14.92848428 +Pt 4.22095531 2.44280681 14.87662716 +Pt 7.08464952 2.41117189 14.91763449 +Pt 2.80698314 4.87936839 14.88233561 +Pt 5.61451931 4.84467985 15.06126535 +Pt 8.5102602 4.86393058 15.06493791 +N 5.51947683 4.74918639 17.07833154 +C 5.6419144 5.86955035 17.8795542 +H 4.91573446 6.65368964 17.64955494 +H 5.71170545 5.63804039 18.94586985 +H 6.66637754 6.4581785 17.59844853 +H 5.96706468 3.91854576 17.45390239 +O 9.05972815 5.14297056 17.8979892 +C 7.92829755 6.99418847 16.79943978 +C 8.61679959 5.69979623 16.91772723 +H 8.20006499 7.7759736 17.51101932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2397, +label = "NC[Pt] + vacantX <=> CN[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39176e-13,'m^2/(molecule*s)'), n=1.66121, Ea=(257.861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01798, dn = +|- 0.00229642, dEa = +|- 0.0144628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02729233 1.61910017 12.62171861 +Pt 2.85895982 1.63508791 12.59527166 +Pt 5.69289412 1.63024411 12.60190933 +Pt 1.4399601 4.08287477 12.58047031 +Pt 4.27861142 4.08573141 12.6044427 +Pt 7.09941323 4.08463598 12.60785664 +Pt 2.87435309 6.54570369 12.63118678 +Pt 5.6817949 6.5341833 12.61804568 +Pt 8.52589046 6.52915629 12.58480022 +Pt 0.06552587 -0.02195052 15.0410765 +Pt 2.92127174 0.00762136 14.89776591 +Pt 5.71100408 -0.00287481 14.9290851 +Pt 1.46943584 2.45011081 14.92209819 +Pt 4.30886206 2.44808713 14.92916086 +Pt 7.13042962 2.44964483 14.93243591 +Pt 2.85682817 4.8758008 14.90368259 +Pt 5.71645547 4.89896257 14.9814115 +Pt 8.54606401 4.89514976 14.9246416 +N 4.73551279 7.06311253 17.14366642 +C 5.24324296 5.75697122 17.49420199 +H 6.29593278 5.58674712 17.6788495 +H 4.54684222 4.92794284 17.4252239 +H 5.46861831 7.74435119 17.35969355 +H 4.54221966 6.52767256 18.29874996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2398, +label = "CN=[Pt] + O=[Pt] <=> O[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50735e-08,'m^2/(molecule*s)'), n=0.779974, Ea=(125.395,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03178, dn = +|- 0.00403041, dEa = +|- 0.0253834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 *4 O u0 p2 c0 {8,D} +8 *6 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00086197 1.63019403 12.60241329 +Pt 2.83749167 1.64595513 12.63206853 +Pt 5.64513502 1.64320398 12.58792702 +Pt 1.40289289 4.09415843 12.57620151 +Pt 4.24765908 4.09390712 12.6197137 +Pt 7.05353826 4.15839316 12.56283553 +Pt 2.81818875 6.54853571 12.60554145 +Pt 5.59568482 6.54347065 12.72333699 +Pt 8.49490887 6.58534609 12.65463794 +Pt -0.03963503 -0.01152311 15.1049734 +Pt 2.75756985 -0.02035251 14.97696964 +Pt 5.56887678 -0.07059875 14.95623781 +Pt 1.4027433 2.44841628 14.91224783 +Pt 4.13778469 2.38798679 15.0046815 +Pt 7.15125844 2.55277267 14.77127585 +Pt 2.78933908 4.86387313 14.89166441 +Pt 5.62751551 4.94880692 15.13692664 +Pt 8.49621011 4.92038011 14.91625808 +N 5.68527046 3.08371471 16.1123917 +C 5.99700645 2.60504499 17.37865602 +H 6.81446254 3.14028869 17.86555841 +H 5.13434639 2.40362766 18.01680052 +H 6.52640682 1.38343749 17.0564357 +O 6.88648459 0.28920161 16.52138842 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2399, +label = "CC(O)=[Pt] + O=CC[Pt] <=> CC(O)[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.60615e-11,'m^2/(molecule*s)'), n=0.171909, Ea=(34.7925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01359, dn = +|- 0.00173919, dEa = +|- 0.0109534 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0282532 1.61956929 12.69192695 +Pt 2.82611501 1.63761977 12.57620819 +Pt 5.67863295 1.64812655 12.63473743 +Pt 1.4095701 4.08215882 12.58190564 +Pt 4.24210496 4.08849404 12.58301665 +Pt 7.08120569 4.05665207 12.62168551 +Pt 2.84250985 6.55137761 12.63036332 +Pt 5.64087737 6.55675898 12.60911994 +Pt 8.49104463 6.53993107 12.57015424 +Pt -0.00595196 -0.02257253 15.11277663 +Pt 2.83993611 0.01201642 14.89731337 +Pt 5.63174315 0.00745502 14.90282206 +Pt 1.41411339 2.4644983 14.91184983 +Pt 4.219934 2.4553737 14.9048973 +Pt 7.04344451 2.50044038 15.19143648 +Pt 2.80771384 4.88959102 14.90222386 +Pt 5.66097667 4.90767774 14.87479863 +Pt 8.49107804 4.93060779 14.90170773 +O 8.21744847 3.18580178 17.78606635 +C 5.87892137 2.96414956 18.04556703 +C 7.10752538 2.55685083 17.25533846 +H 5.66474093 4.01780004 17.85825937 +H 5.01106378 2.37075127 17.75878306 +H 6.07548518 2.83533358 19.115904 +H 8.95279163 3.14578637 17.1369644 +O -1.98925079 -0.57188582 18.29022305 +C 0.25208669 -0.1944372 17.2304595 +C -1.05614913 -0.07729242 17.77635019 +H 0.89715909 0.6381068 17.50529987 +H 0.67921074 -1.16082533 17.50546297 +H -1.28594147 1.3857416 17.46170732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2400, +label = "[Pt]C=CC=[Pt] + [Pt]C#N <=> [Pt]C=CC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.33019e-10,'m^2/(molecule*s)'), n=1.54494, Ea=(28.8367,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03388, dn = +|- 0.00429326, dEa = +|- 0.0270389 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00174928 1.70079223 12.5957767 +Pt 2.83806141 1.67566589 12.57725263 +Pt 5.66230019 1.68996771 12.60948414 +Pt 1.45264972 4.13997569 12.62498953 +Pt 4.24944789 4.15405167 12.68602306 +Pt 7.05240437 4.08277067 12.71855049 +Pt 2.83632813 6.54556561 12.62720532 +Pt 5.67451061 6.53485006 12.59494551 +Pt 8.4919939 6.55299139 12.57013077 +Pt 0.0793075 0.11419716 14.84884682 +Pt 2.84019694 0.09845034 14.88066752 +Pt 5.582007 0.10482569 14.88280064 +Pt 1.45711768 2.56322785 14.91082435 +Pt 4.21316819 2.56178157 14.91968089 +Pt 7.09032305 2.52013589 15.21246549 +Pt 2.80250001 5.01269031 15.38019891 +Pt 5.69354355 4.97918167 15.15947418 +Pt 8.49838042 4.95544207 14.90069436 +C 7.15124243 0.39158811 17.27815322 +C 7.08849659 -0.43529254 16.09304985 +C 7.12582793 1.75148784 17.055414 +H 7.20812013 -0.04124818 18.27765134 +H 7.11164602 2.46343666 17.88258106 +H 7.05632236 -2.85085468 16.86086108 +N 5.57223919 5.31980468 18.2467582 +C 5.63246071 5.21069046 17.08140176 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2401, +label = "CC=[Pt] + N=[Pt] <=> N#[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.90852e-11,'m^2/(molecule*s)'), n=0.475575, Ea=(171.485,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00924, dn = +|- 0.00118542, dEa = +|- 0.00746573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {2,S} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0137337 1.63864377 12.62500848 +Pt 2.84876277 1.63946942 12.6282577 +Pt 5.66232805 1.61849419 12.59719415 +Pt 1.41795079 4.07416154 12.58354592 +Pt 4.26485476 4.06822955 12.65448777 +Pt 7.06807444 4.06512043 12.64709752 +Pt 2.83569097 6.52183222 12.58779672 +Pt 5.66559949 6.49503529 12.61469613 +Pt 8.49115225 6.52111507 12.59045809 +Pt 0.00961741 -0.02617513 14.91336922 +Pt 2.82782795 -0.02737891 14.91968354 +Pt 5.66248548 -0.09954043 14.91199933 +Pt 1.4184618 2.42340996 14.92888548 +Pt 4.22849489 2.38157784 15.02673945 +Pt 7.10317703 2.3706317 15.01541487 +Pt 2.81952524 4.86397005 14.90709368 +Pt 5.65907219 4.98203331 15.10360351 +Pt 8.50559199 4.8602858 14.90965978 +C 4.61892298 4.97136526 18.00725642 +C 5.72776113 4.61796724 17.06531141 +H 4.58264565 6.06349377 18.12151648 +H 3.63924309 4.65089765 17.64494841 +H 4.79964736 4.53564503 18.99633338 +H 6.73672378 4.69150488 17.48326312 +N 5.67061866 2.22297115 16.3811572 +H 5.68885831 3.23608686 17.01644395 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2402, +label = "[Pt]C=N + N[Pt] <=> N=C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.14613e-07,'m^2/(molecule*s)'), n=0.58811, Ea=(70.9604,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02338, dn = +|- 0.00297713, dEa = +|- 0.0187499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,D} {8,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,D} {8,S} +7 *4 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00584679 1.63932522 12.61928329 +Pt 2.85934097 1.62533797 12.56238229 +Pt 5.6865077 1.64637399 12.62462101 +Pt 1.4162141 4.10532526 12.59707547 +Pt 4.24756633 4.09117663 12.58454003 +Pt 7.08203048 4.0923082 12.60096021 +Pt 2.8526876 6.55830377 12.63061553 +Pt 5.64879546 6.56419706 12.62734138 +Pt 8.50323525 6.50006728 12.65061832 +Pt 0.01471729 0.01622553 15.05803131 +Pt 2.8562505 0.04609816 14.93269924 +Pt 5.66015793 0.03624935 14.92905125 +Pt 1.49918008 2.45515851 14.83097826 +Pt 4.2551709 2.48091454 14.92745159 +Pt 7.06996921 2.49899693 15.00435103 +Pt 2.84480733 4.92102437 14.91690363 +Pt 5.6462355 4.93451429 14.88830748 +Pt 8.49463318 4.99091702 15.05492416 +N 8.31286234 4.04982348 16.9642234 +C 7.82607416 2.8795345 16.80251003 +H 8.07760981 1.6923622 17.28319476 +H 8.8422924 4.32583482 17.7874633 +N 8.44833105 0.32605002 17.12806116 +H 7.76771823 -0.31059766 17.54357033 +H 9.3583163 0.09270332 17.52574732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2403, +label = "OCO[Pt] + [Pt]N=C <=> OCON=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70073e-12,'m^2/(molecule*s)'), n=1.00879, Ea=(95.6277,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00548, dn = +|- 0.000704192, dEa = +|- 0.00443498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 *2 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01592152 1.641125 12.61792874 +Pt 2.85381198 1.64588608 12.58420447 +Pt 5.68522191 1.65399726 12.59904914 +Pt 1.43364514 4.11024377 12.58059591 +Pt 4.26942348 4.1064255 12.59737392 +Pt 7.09267834 4.08627067 12.62199856 +Pt 2.86029574 6.56083793 12.6144287 +Pt 5.64687828 6.57340742 12.66887639 +Pt 8.49493526 6.54613475 12.57302603 +Pt 0.10348198 0.0198229 15.04791578 +Pt 2.92548293 0.04157187 14.93499481 +Pt 5.6822367 0.01623851 14.87676305 +Pt 1.50892322 2.52274531 14.88399599 +Pt 4.2955121 2.49669819 14.91991455 +Pt 7.12866893 2.53884256 14.94669732 +Pt 2.88237751 4.92794097 14.92212332 +Pt 5.72380441 4.93215105 14.95344198 +Pt 8.56016321 4.95799231 14.93513194 +O 6.81248942 2.00139034 19.45989948 +O 7.50998766 1.9677327 17.20540976 +C 6.40900019 1.89660916 18.10586691 +H 5.88031501 0.94327189 18.01254221 +H 5.74852258 2.71958226 17.80256936 +H 7.17623337 2.8876552 19.60072538 +N 8.36839143 0.41664902 16.98461926 +C 8.85083889 -0.02097454 18.07571358 +H 8.65905783 0.46909469 19.02270071 +H 9.45968806 -0.92301077 18.01896771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2404, +label = "O=CC=[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.60263e-08,'m^2/(molecule*s)'), n=0.799079, Ea=(193.234,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04569, dn = +|- 0.0057561, dEa = +|- 0.0362518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00078012 1.61015987 12.63318737 +Pt 2.82453458 1.61515214 12.57518129 +Pt 5.68644865 1.63435315 12.60994571 +Pt 1.42313986 4.07899788 12.57634488 +Pt 4.26592814 4.09225942 12.60439124 +Pt 7.07176689 4.14667219 12.57181806 +Pt 2.83542116 6.54568601 12.63194281 +Pt 5.60912568 6.52243415 12.76872806 +Pt 8.51228451 6.58151108 12.62856316 +Pt -0.04596378 0.02097046 15.2404498 +Pt 2.81614753 -0.0012824 14.97140649 +Pt 5.65805102 -0.01789557 15.06504256 +Pt 1.4549391 2.43770229 14.91580246 +Pt 4.22039005 2.41020931 14.86474068 +Pt 7.19159615 2.58743312 14.85442071 +Pt 2.85340243 4.84949147 14.89644378 +Pt 5.6560049 4.87598406 15.19313664 +Pt 8.56516587 4.96734647 14.87330705 +O 5.03248939 2.4638085 18.28840784 +C 5.84727568 2.53438203 17.41964616 +C 6.50749121 3.51092403 16.5565746 +H 6.47919161 1.33698869 17.08002485 +H 7.28671842 4.00529276 17.15390747 +N 7.05727688 -0.57752267 17.78180135 +C 6.98585878 0.13772842 16.63731284 +H 7.75180259 -1.30409218 17.89122922 +H 6.33251973 -0.50647841 18.48473268 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2405, +label = "CO[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00932e-18,'m^2/(molecule*s)'), n=2.50536, Ea=(26.6427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01454, dn = +|- 0.00185969, dEa = +|- 0.0117123 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *6 X u0 p0 c0 {2,S} +6 *1 O u0 p2 c0 {7,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {9,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00591799 1.62164423 12.68533783 +Pt 2.85994179 1.62199994 12.58405432 +Pt 5.70444953 1.6279846 12.62069443 +Pt 1.44646157 4.07363724 12.57857086 +Pt 4.27931025 4.0740194 12.58774664 +Pt 7.11297015 4.0609568 12.60070589 +Pt 2.87333711 6.5315275 12.61725479 +Pt 5.66673052 6.5495524 12.62669379 +Pt 8.51726556 6.52367457 12.56696202 +Pt 0.12627159 -0.08444831 15.04288585 +Pt 2.94462213 -0.03629381 14.9138983 +Pt 5.7148791 -0.05395016 14.89346717 +Pt 1.51951986 2.43234678 14.92266102 +Pt 4.29725368 2.41971084 14.90989115 +Pt 7.15883636 2.40638422 15.0508675 +Pt 2.89294484 4.84751073 14.91808502 +Pt 5.74617294 4.85286736 14.88934821 +Pt 8.58155502 4.87862539 14.90216407 +O 6.99554121 2.69888207 17.1302769 +C 6.69370236 1.6723302 17.92476138 +H 6.93795943 1.87254523 18.97623593 +H 5.72138102 1.182584 17.75503288 +H 7.51071887 0.74605503 17.62462796 +O 9.70222198 0.31529479 17.8147624 +N 8.5313414 -0.051059 17.11439741 +H 8.31604086 -0.97422244 17.50673041 +H 10.04813481 1.07724046 17.30084723 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2406, +label = "CCC(=O)[Pt] + vacantX <=> O=[Pt] + CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0908e-13,'m^2/(molecule*s)'), n=1.40856, Ea=(220.561,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03877, dn = +|- 0.004901, dEa = +|- 0.0308664 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 *2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {3,T} +10 *2 O u0 p2 c0 {11,D} +11 *4 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01330329 1.61779491 12.61436811 +Pt 2.82195927 1.62736042 12.59942515 +Pt 5.65397497 1.63990629 12.58537791 +Pt 1.41191604 4.11202918 12.57735784 +Pt 4.23479929 4.09063563 12.6083755 +Pt 7.05612057 4.09779621 12.6223615 +Pt 2.83189095 6.55382155 12.65081424 +Pt 5.6422647 6.53957529 12.61574596 +Pt 8.45250806 6.56099269 12.65147836 +Pt -0.14080535 0.00473958 15.06951476 +Pt 2.87535866 -0.09677807 14.99389682 +Pt 5.61970187 -0.00088701 14.9242519 +Pt 1.42579892 2.51551711 14.86780243 +Pt 4.24048353 2.4112188 14.91345441 +Pt 7.0674662 2.44763509 14.9136221 +Pt 2.82123068 4.8606065 15.01414207 +Pt 5.69955877 4.83011687 15.00624093 +Pt 8.53062367 4.86088543 14.94756016 +O 5.74310076 7.47413371 16.46151301 +C 4.37720348 5.62055635 17.7635881 +C 5.61646915 5.19986694 18.57370521 +C 4.65062061 5.84189012 16.30878327 +H 3.61028717 4.83761015 17.82723771 +H 3.93944736 6.53590289 18.17581161 +H 6.36302482 5.9945773 18.56902165 +H 5.31719437 4.99486353 19.60305005 +H 6.06743884 4.29732751 18.1560509 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2407, +label = "CC=C[Pt] + C=CO[Pt] <=> C=COC=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16432e-10,'m^2/(molecule*s)'), n=-0.0488516, Ea=(52.906,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00599, dn = +|- 0.000770059, dEa = +|- 0.00484981 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01705256 1.60709684 12.63579962 +Pt 2.84271196 1.67226065 12.64164348 +Pt 5.61886355 1.67339667 12.63650868 +Pt 1.37022222 4.08591429 12.55445935 +Pt 4.22922501 4.10675624 12.60824655 +Pt 7.03844067 4.1126555 12.61450895 +Pt 2.80406462 6.57701339 12.58594204 +Pt 5.64781376 6.55134742 12.63771386 +Pt 8.47186789 6.56151411 12.59112289 +Pt -0.04569892 0.03151237 15.02386632 +Pt 2.82397416 0.08495348 14.93561729 +Pt 5.59607097 0.07359366 14.92200804 +Pt 1.38208523 2.50031938 14.91506735 +Pt 4.20256938 2.58621903 15.18757363 +Pt 7.06849392 2.47851317 14.90698664 +Pt 2.71744109 4.94369512 14.80811741 +Pt 5.68545529 4.94158104 15.00555962 +Pt 8.47116318 4.95889655 14.91525152 +C 3.30395269 3.46382376 18.04872626 +C 4.51726695 3.45791952 17.12071437 +C 5.23295176 4.71774949 16.86588818 +H 2.90704439 2.45419773 18.1553415 +H 3.61727357 3.81822239 19.03970522 +H 2.51680048 4.12310511 17.68298038 +H 5.28666045 2.77039147 17.51194246 +H 5.83688546 5.19690306 17.63603743 +O 3.97888429 6.50791562 17.05973142 +C 4.0778722 7.19551258 18.21164924 +C 4.32953821 8.50665823 18.36723786 +H 3.90436384 6.56542534 19.08754365 +H 4.33139548 8.93263817 19.36234251 +H 4.53198079 9.156212 17.52360034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2408, +label = "OCC#[Pt] + C#[Pt] <=> OC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.46487e-13,'m^2/(molecule*s)'), n=1.11718, Ea=(234.023,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01367, dn = +|- 0.00174964, dEa = +|- 0.0110192 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01945793 1.6242314 12.61151683 +Pt 2.86750003 1.62065951 12.59496909 +Pt 5.68342341 1.64354191 12.60588838 +Pt 1.42387244 4.10350863 12.57591726 +Pt 4.25844402 4.08005071 12.63176507 +Pt 7.06339811 4.07588023 12.65255093 +Pt 2.85812534 6.54352851 12.61965613 +Pt 5.62060719 6.5061102 12.73577004 +Pt 8.47506627 6.53038759 12.56764951 +Pt 0.0064864 -0.02203347 15.22128706 +Pt 2.84449883 -0.01936114 14.94435464 +Pt 5.63221893 -0.05815207 14.84603581 +Pt 1.53995952 2.46960615 14.84454305 +Pt 4.24988926 2.39956965 15.01774832 +Pt 7.2558253 2.45681471 15.00282317 +Pt 2.83016481 4.91187838 14.9377511 +Pt 5.66515363 4.93752893 15.16492327 +Pt 8.5332319 4.92649096 14.91423037 +O 6.65260763 1.25365981 17.52775437 +C 5.90868494 2.85806784 17.55781522 +C 5.70662677 3.16928839 16.15395742 +H 5.0317417 2.63815653 18.16574805 +H 6.68552092 3.43061958 18.06351817 +H 6.96424472 1.01672292 18.42528271 +C -0.56542114 1.36219978 16.56311869 +H 0.20087396 1.73877366 17.24310764 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2409, +label = "CC(=O)[Pt] + OC=[Pt] <=> OC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.05229e-19,'m^2/(molecule*s)'), n=2.66116, Ea=(159.148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02501, dn = +|- 0.00318236, dEa = +|- 0.0200424 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03236534 1.64465212 12.64581339 +Pt 2.79557544 1.6445653 12.60564357 +Pt 5.64313001 1.64275483 12.60508541 +Pt 1.40159373 4.05308247 12.65450444 +Pt 4.22239613 4.09206128 12.59718339 +Pt 7.05489815 4.08772609 12.60696516 +Pt 2.84205821 6.55138322 12.65031394 +Pt 5.63034304 6.54988669 12.60196666 +Pt 8.4975309 6.53002035 12.56443341 +Pt -0.05044583 0.00131477 15.08435713 +Pt 2.85336306 -0.02791406 14.86172102 +Pt 5.6160047 0.00683473 14.92142268 +Pt 1.35740794 2.46986495 15.11479659 +Pt 4.17549594 2.47048639 14.91505685 +Pt 6.93290637 2.51600903 15.02164385 +Pt 2.77638432 4.9149855 14.95024789 +Pt 5.6024941 4.92436879 14.91938354 +Pt 8.44754743 4.91504837 14.91894914 +O 6.17772023 1.38091767 17.71779309 +C 7.15122011 3.56942553 18.09837522 +C 6.98144518 2.2391782 17.3877061 +H 6.20808309 4.11687116 18.03159706 +H 7.36786981 3.35574298 19.15011317 +H 7.95324595 4.16397112 17.66462571 +O 1.46024455 0.79593048 17.60266998 +C 0.77621964 1.15043437 16.50026883 +H -0.38723704 1.80157568 17.00745797 +H 1.21772252 -0.10752574 17.87678872 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2410, +label = "CCC=[Pt] + [Pt]N=O <=> CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.1487e-11,'m^2/(molecule*s)'), n=0.730147, Ea=(66.6482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03993, dn = +|- 0.00504402, dEa = +|- 0.0317671 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {7,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0340347 1.63662961 12.61824627 +Pt 2.89763985 1.65068414 12.62979394 +Pt 5.7009222 1.62704519 12.66875266 +Pt 1.46380033 4.07845906 12.58867772 +Pt 4.29164296 4.04616773 12.64960149 +Pt 7.11393693 4.07697148 12.59430387 +Pt 2.85165681 6.54256403 12.62894601 +Pt 5.67784161 6.51227635 12.58145183 +Pt 8.53886933 6.54295127 12.59476435 +Pt 0.08043362 0.00270867 14.92710969 +Pt 2.85469722 -0.01119587 14.85370167 +Pt 5.75579531 -0.07746381 15.04444803 +Pt 1.49083542 2.4501678 14.93410656 +Pt 4.29965384 2.44770332 15.27646923 +Pt 7.18905487 2.4416095 15.0149006 +Pt 2.89401438 4.89822405 14.92415852 +Pt 5.7332375 4.94509348 15.00156765 +Pt 8.5838786 4.88955995 14.87643708 +C 6.14191209 3.53345141 17.69657329 +C 5.02693699 4.26025785 18.46736697 +C 5.87862662 3.37450538 16.2227084 +H 7.08663952 4.08785129 17.77799824 +H 6.33358398 2.55630255 18.15050565 +H 4.10225569 3.67806324 18.4543186 +H 4.8241726 5.23813361 18.02467612 +H 5.33075467 4.40418082 19.50666865 +H 4.4766391 1.31639202 16.69507747 +O 6.01653098 0.27918095 17.90031572 +N 5.23070901 0.25462936 16.99178273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2411, +label = "O=C(O)O[Pt] + NC=[Pt] <=> NC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.09634e-14,'m^2/(molecule*s)'), n=0.726112, Ea=(100.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03148, dn = +|- 0.00399299, dEa = +|- 0.0251477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02748825 1.64527738 12.62076061 +Pt 2.80044659 1.63747491 12.61523799 +Pt 5.6330846 1.65468354 12.60108054 +Pt 1.39641579 4.12589079 12.57383596 +Pt 4.21101072 4.10233583 12.58346365 +Pt 7.06270653 4.1026401 12.57692877 +Pt 2.8264613 6.58714121 12.6541353 +Pt 5.62959625 6.56543409 12.61520346 +Pt 8.45361894 6.57314048 12.61808257 +Pt -0.06975552 0.06950972 15.11518013 +Pt 2.72544937 0.0587226 15.05000772 +Pt 5.5738745 0.05371719 14.94852001 +Pt 1.35628325 2.57862016 14.88710118 +Pt 4.17444055 2.48805273 14.92633243 +Pt 7.01231255 2.49229241 14.92334016 +Pt 2.76117465 4.96832542 14.92832562 +Pt 5.59937742 4.88256511 14.85286418 +Pt 8.4261581 4.96826053 14.91574084 +O 7.54042939 4.18845645 19.02191573 +O 6.0495607 5.14935482 17.68226942 +O 7.06002555 6.40458854 19.27984151 +C 6.87035832 5.34202821 18.67954585 +H 8.10333293 4.42474925 19.77841556 +N 1.03792064 0.920152 17.74943649 +C 1.0854232 0.08365962 16.72413421 +H 1.60082431 0.66580143 18.56563588 +H 0.46047066 1.7551319 17.78790699 +H 1.50403614 -1.09749438 17.16832456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2412, +label = "C=C=C=[Pt] + O=[Pt] <=> C=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82948e-06,'m^2/(molecule*s)'), n=0.0658224, Ea=(134.523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0097, dn = +|- 0.00124383, dEa = +|- 0.0078336 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 *3 C u0 p0 c0 {4,D} {8,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 *3 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00927955 1.65484536 12.60006096 +Pt 2.8441972 1.66156523 12.58336034 +Pt 5.67332338 1.65496842 12.60516398 +Pt 1.42035108 4.11356439 12.58208141 +Pt 4.24584729 4.08866863 12.65554307 +Pt 7.07993737 4.10961833 12.61588165 +Pt 2.80374592 6.58298586 12.66216384 +Pt 5.653201 6.50523891 12.63149977 +Pt 8.51097431 6.56769674 12.6065921 +Pt 0.08269263 0.05908201 14.96006901 +Pt 2.83402834 0.04571814 14.87528971 +Pt 5.79573482 0.05472817 15.07155251 +Pt 1.4646651 2.51641493 14.90568554 +Pt 4.21708613 2.53622964 14.97538135 +Pt 7.24272552 2.45714721 14.93493786 +Pt 2.84233241 4.97830775 14.92099626 +Pt 5.71845057 5.0693416 15.11791389 +Pt 8.55662664 4.96975096 14.90390389 +C 5.76346687 4.50612173 18.24589392 +C 5.76033742 4.11249437 16.97525014 +C 5.81154734 2.98677571 16.15710335 +H 5.81520295 3.76559351 19.03836626 +H 5.71261638 5.55062174 18.52223159 +O 4.95390989 1.23242109 16.52845543 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2413, +label = "C=CC#[Pt] + vacantX <=> [Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.04499e-10,'m^2/(molecule*s)'), n=1.75467, Ea=(144.826,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0664, dn = +|- 0.00828235, dEa = +|- 0.052162 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {8,T} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 X u0 p0 c0 {3,D} +7 *3 H u0 p0 c0 {8,S} +8 *5 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00600133 1.62557055 12.65350594 +Pt 2.871835 1.61161665 12.60952729 +Pt 5.6897268 1.62550577 12.63834484 +Pt 1.43376598 4.06116193 12.58565476 +Pt 4.26844085 4.06092045 12.60979022 +Pt 7.09041271 4.04376868 12.648493 +Pt 2.85405043 6.51953303 12.58654602 +Pt 5.69320643 6.49429059 12.60965678 +Pt 8.51286174 6.51491113 12.58159969 +Pt 0.07178678 -0.09070709 14.91972447 +Pt 2.87551378 -0.05299159 14.93415992 +Pt 5.6933698 -0.08074407 14.89881714 +Pt 1.50969795 2.40427726 14.91562916 +Pt 4.20952624 2.36175812 15.01334263 +Pt 7.27275949 2.32821658 15.13537436 +Pt 2.83974407 4.87595188 14.91577464 +Pt 5.68818022 4.93816281 15.01035041 +Pt 8.56143361 4.8838138 14.9036019 +C 6.37911807 2.87431519 17.13905882 +C 6.57575178 2.88245607 18.45423201 +C 5.57269914 3.28695501 16.09594884 +H 7.57173175 1.88675274 16.65514508 +H 5.82613902 3.34901293 19.0853146 +H 7.44193687 2.44473772 18.92920496 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2414, +label = "CCC=[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06423e-17,'m^2/(molecule*s)'), n=1.89842, Ea=(164.007,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06086, dn = +|- 0.00761139, dEa = +|- 0.0479363 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *6 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00396821 1.6245069 12.65201877 +Pt 2.83480316 1.61609464 12.60363718 +Pt 5.69667527 1.62279194 12.63913875 +Pt 1.43028708 4.04094445 12.62513957 +Pt 4.25184536 4.06160027 12.59147634 +Pt 7.08867498 4.04931845 12.61821721 +Pt 2.85714093 6.51875223 12.62560095 +Pt 5.66413596 6.51724233 12.59224677 +Pt 8.48338605 6.52738815 12.60699319 +Pt 0.00335488 -0.09179279 14.99499845 +Pt 2.89200258 -0.07940454 14.96158371 +Pt 5.67764863 -0.06957063 14.92043696 +Pt 1.46262746 2.42845876 15.04749254 +Pt 4.26550343 2.41126831 14.91823916 +Pt 7.04403212 2.42002755 15.1085603 +Pt 2.84737907 4.84951222 14.94110713 +Pt 5.67077293 4.84699088 14.90063782 +Pt 8.53124082 4.86042113 14.91167713 +C 7.55712586 1.42543251 17.87425077 +C 7.77033585 1.59174031 19.36278711 +C 7.2464046 2.50815935 17.05560345 +H 7.2442326 0.4305245 17.56187011 +H 8.80064624 1.22904335 17.14589234 +H 6.83103324 1.4133105 19.89554662 +H 8.12137004 2.59422746 19.61215743 +H 8.49478653 0.861161 19.72978061 +H 7.3058618 3.51046574 17.4846913 +O 1.97846502 -0.74789927 18.02366101 +C 2.1990572 0.2911017 17.40783816 +C 1.30450916 0.81570913 16.30070168 +H 2.97241849 1.01520203 17.72762394 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2415, +label = "O=CC=[Pt] + O=[Pt] <=> O=CC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.32354e-05,'m^2/(molecule*s)'), n=-0.301628, Ea=(148.339,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03092, dn = +|- 0.00392305, dEa = +|- 0.0247073 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 *3 C u0 p0 c0 {5,S} {8,T} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {6,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02286561 1.64131079 12.59037548 +Pt 2.85423407 1.63466571 12.61766971 +Pt 5.65262073 1.65000848 12.62911257 +Pt 1.40516896 4.09728476 12.59688793 +Pt 4.228157 4.0896241 12.613333 +Pt 7.05241181 4.07814484 12.62891402 +Pt 2.81242469 6.5331154 12.59569543 +Pt 5.66673928 6.50689632 12.61777057 +Pt 8.47806526 6.54101673 12.57878776 +Pt 0.01446317 -0.01991158 14.88627391 +Pt 2.80065193 -0.00406713 14.94595636 +Pt 5.59078486 0.02292827 14.89640814 +Pt 1.42600333 2.42350578 14.88429635 +Pt 4.18003561 2.4677902 15.03145827 +Pt 7.18108329 2.37909586 14.93406719 +Pt 2.68647702 4.97006118 14.9373255 +Pt 5.58869872 4.91718084 15.03703583 +Pt 8.42090025 4.93079302 14.89697699 +O 2.86870024 4.85832868 17.14885178 +C 3.90919185 4.23076757 17.47102673 +C 4.8602377 3.69561589 16.52411977 +H 4.09496177 4.0829344 18.54366032 +H 5.90443844 3.10190536 16.94834029 +O 7.01357642 2.47390786 16.84867007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2416, +label = "OC[Pt] + O=C=C[Pt] <=> O=C=CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.34694e-11,'m^2/(molecule*s)'), n=1.09931, Ea=(131.644,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00737, dn = +|- 0.000945654, dEa = +|- 0.0059557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *2 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0199041 1.62141308 12.62620787 +Pt 2.81857831 1.62947111 12.61927359 +Pt 5.64897247 1.63862176 12.60375166 +Pt 1.39009986 4.08772671 12.56408561 +Pt 4.2408356 4.09201402 12.60628581 +Pt 7.03834492 4.09671853 12.64011612 +Pt 2.82615287 6.5542951 12.6080507 +Pt 5.65702441 6.55006616 12.62399806 +Pt 8.47087778 6.55434391 12.62212182 +Pt 0.00558251 0.03684973 15.01894344 +Pt 2.88674822 0.05305824 15.077002 +Pt 5.66335134 0.0224859 14.93933232 +Pt 1.40067892 2.49413685 14.9180025 +Pt 4.23702688 2.47071523 14.93185739 +Pt 7.06493389 2.46582426 14.95533883 +Pt 2.77445406 4.9012912 14.88799894 +Pt 5.62686577 4.93398023 15.01748651 +Pt 8.49970573 4.91867032 14.91542935 +O 6.93308642 3.99532718 17.96011893 +C 5.70818005 4.45750327 18.03932485 +H 5.56453161 5.14271479 18.86525693 +H 4.882682 3.867019 17.65784819 +H 7.02698476 3.36456653 17.19109339 +O 6.84259462 7.47378214 17.97177259 +C 5.23069533 6.19901274 16.63629772 +C 6.38476112 7.0509418 16.93846524 +H 4.3733091 6.23053088 17.31288671 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2417, +label = "OC=[Pt] + N[Pt] <=> C#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37325e-13,'m^2/(molecule*s)'), n=1.50689, Ea=(119.821,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06933, dn = +|- 0.00863584, dEa = +|- 0.0543883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,T} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00434435 1.65933814 12.60749306 +Pt 2.87844706 1.6318335 12.62033325 +Pt 5.66549634 1.5919914 12.69546825 +Pt 1.45399913 4.08038467 12.59016068 +Pt 4.23094252 4.08836667 12.69326422 +Pt 7.04977548 4.05768761 12.59707288 +Pt 2.86146302 6.53259222 12.59671177 +Pt 5.70893516 6.49479333 12.6017689 +Pt 8.52695337 6.53472155 12.58066915 +Pt 0.16753526 0.03394267 14.84474901 +Pt 2.9183124 0.00265779 14.91530668 +Pt 5.74640064 0.03434729 14.98664417 +Pt 1.51410752 2.4532199 14.91620441 +Pt 4.28584624 2.43908389 15.09676222 +Pt 7.25671862 2.40363927 15.00393804 +Pt 2.90545445 4.94841766 15.04914043 +Pt 5.75345236 4.95829388 15.10065293 +Pt 8.51396693 4.87073248 14.80895655 +O 6.82485901 2.59827799 17.06000318 +C 5.05374694 3.67719055 16.36830983 +H 4.83698015 3.78928355 17.42929613 +H 7.39673395 3.32264496 17.36140213 +N 6.35328295 -1.17687967 16.58363202 +H 5.60723696 -1.57313424 17.14637036 +H 7.04570339 -0.73008737 17.17886875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2418, +label = "CC(O)=[Pt] + OC#[Pt] <=> OC=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000510347,'m^2/(molecule*s)'), n=-1.07262, Ea=(43.426,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06351, dn = +|- 0.00793293, dEa = +|- 0.0499614 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00595171 1.6217593 12.62864297 +Pt 2.85834054 1.60985099 12.58052761 +Pt 5.72073487 1.63023468 12.64342346 +Pt 1.43170641 4.074168 12.60808877 +Pt 4.2702878 4.07427062 12.5769101 +Pt 7.10730537 4.04084539 12.64013885 +Pt 2.86999089 6.54443782 12.61786215 +Pt 5.68623843 6.53265711 12.61201805 +Pt 8.50291196 6.54772665 12.62377909 +Pt 0.0145481 0.01652746 15.05091914 +Pt 2.88189274 -0.01573311 15.03778066 +Pt 5.6919126 -0.00993358 14.94473904 +Pt 1.427427 2.60235068 14.85659188 +Pt 4.2994021 2.44624182 14.87296392 +Pt 7.05556203 2.46249532 15.36918274 +Pt 2.89596602 4.93802533 14.91149127 +Pt 5.69929612 4.87259467 14.88671333 +Pt 8.50084404 4.94091753 14.93441935 +O 7.92415623 2.05154663 18.06593687 +C 5.79151848 3.12236532 18.04053519 +C 7.01644534 2.49861809 17.39044142 +H 5.69030088 4.15641349 17.70258983 +H 4.89580397 2.59104677 17.70993329 +H 5.87318424 3.08643368 19.12938242 +H 10.0773166 1.8453401 16.45246193 +O 1.49588106 0.28238428 17.63709232 +C 1.50340471 0.6616718 16.33161053 +H 0.8250514 0.84625695 18.08982302 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2419, +label = "CO[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11376e-13,'m^2/(molecule*s)'), n=1.55894, Ea=(75.9007,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01476, dn = +|- 0.00188831, dEa = +|- 0.0118925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01746089 1.6532221 12.58929045 +Pt 2.83385579 1.63625601 12.60841158 +Pt 5.67242777 1.64947931 12.57996617 +Pt 1.42089908 4.07778045 12.6038173 +Pt 4.26891541 4.11028654 12.61929911 +Pt 7.07651881 4.10850144 12.6231438 +Pt 2.83793458 6.54817213 12.56429225 +Pt 5.69689655 6.54089721 12.66825761 +Pt 8.49063361 6.56500197 12.61576348 +Pt -0.03219546 0.03372561 14.88384171 +Pt 2.84383243 0.04568713 15.0395709 +Pt 5.69497462 0.02969336 14.90905406 +Pt 1.4062028 2.51996447 14.95940166 +Pt 4.25864233 2.47844494 14.89663958 +Pt 7.08020173 2.46306351 14.90016708 +Pt 2.82411788 4.96045996 14.90897213 +Pt 5.64735705 4.90623624 15.02096419 +Pt 8.52080245 4.94760933 14.90357142 +O 5.75941312 4.76203075 17.1064213 +C 5.44402221 5.81051853 17.86292331 +H 5.63261388 5.62106798 18.92776776 +H 4.48180493 6.30567589 17.65698264 +H 6.21695972 6.74529994 17.58423622 +O 1.57432365 2.3308503 17.17320518 +C 2.43938008 1.54302297 17.63655998 +C 2.96249871 0.3551992 17.00169467 +H 2.78263411 1.74877155 18.66295565 +H 3.80557707 -0.09420022 17.5298488 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2420, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.81764e-16,'m^2/(molecule*s)'), n=2.46411, Ea=(108.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02573, dn = +|- 0.00327338, dEa = +|- 0.0206157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01518317 1.64379039 12.63824892 +Pt 2.83547739 1.62362667 12.61037965 +Pt 5.68828655 1.64689081 12.64104564 +Pt 1.41116085 4.085779 12.59459273 +Pt 4.25047436 4.08659567 12.59041032 +Pt 7.08117661 4.05778764 12.64900643 +Pt 2.83062269 6.54261914 12.59196434 +Pt 5.6757149 6.53939071 12.61017324 +Pt 8.46745499 6.5515418 12.6252082 +Pt -0.021632 -0.05411101 14.94241153 +Pt 2.86551386 -0.01580093 15.15097617 +Pt 5.65306084 -0.0168601 14.91369919 +Pt 1.45309419 2.50596221 14.94620166 +Pt 4.28012426 2.46323025 14.91146648 +Pt 7.06762183 2.45022727 15.24767008 +Pt 2.83851953 4.90266515 14.91210667 +Pt 5.6717301 4.87670732 14.92237027 +Pt 8.50077292 4.91760964 14.9249574 +C 6.19015002 1.74536481 18.10132043 +C 7.19379337 2.43048047 17.22383039 +H 5.25185525 2.32147334 18.11843557 +H 5.94716337 0.7319371 17.7765225 +H 6.55960673 1.7118096 19.13385483 +H 7.5744757 3.37251954 17.63384104 +O 1.03081441 1.03757887 17.40500985 +C 1.34413421 0.86852551 16.1612208 +H 0.05299222 1.59804881 17.38991467 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2421, +label = "CN=[Pt] + ON[Pt] <=> CN[Pt] + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62907e-13,'m^2/(molecule*s)'), n=1.26144, Ea=(94.9111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05324, dn = +|- 0.00668348, dEa = +|- 0.0420924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04172458 1.62164716 12.54662756 +Pt 2.88250501 1.67158715 12.65121949 +Pt 5.65052882 1.66938953 12.62562333 +Pt 1.41793915 4.09432456 12.57367759 +Pt 4.26500845 4.07089057 12.64578893 +Pt 7.08543457 4.11512361 12.58546437 +Pt 2.80173626 6.56910345 12.64057779 +Pt 5.66557614 6.49318871 12.63896981 +Pt 8.50879 6.56944393 12.60649672 +Pt 0.05175921 0.02673565 14.91977998 +Pt 2.82046145 0.03986543 14.88543727 +Pt 5.75053012 0.05739845 14.99092209 +Pt 1.41103606 2.48022072 14.91781888 +Pt 4.09134957 2.53788898 15.49067646 +Pt 7.19997032 2.48299254 14.78401342 +Pt 2.82670077 4.91530562 14.86331813 +Pt 5.70255872 4.94002592 15.07511503 +Pt 8.52462285 4.95473224 14.90488088 +N 5.19403009 3.81886801 16.6906632 +C 4.51340716 4.50782757 17.79209039 +H 5.22382023 5.19894817 18.26012953 +H 3.6328255 5.07332966 17.47084208 +H 4.20994624 3.76388848 18.53832797 +O 6.12355583 1.65093174 17.49400183 +N 5.16374085 1.05017802 16.69914162 +H 4.58800985 0.46516458 17.30566188 +H 5.97209728 2.70592076 17.22730489 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2422, +label = "CC(O)[Pt] + C#[Pt] <=> CC(O)=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08004e-13,'m^2/(molecule*s)'), n=1.64474, Ea=(132.022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01382, dn = +|- 0.00176818, dEa = +|- 0.0111359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 C u0 p0 c0 {11,S} {12,T} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02529812 1.63805517 12.63309028 +Pt 2.81135342 1.63655034 12.6035153 +Pt 5.66325546 1.64856348 12.63551965 +Pt 1.40548104 4.05901919 12.63760227 +Pt 4.23085107 4.08736479 12.60176016 +Pt 7.06019356 4.06596271 12.6357893 +Pt 2.84416491 6.54502994 12.6383081 +Pt 5.6446805 6.53783161 12.60360288 +Pt 8.48531544 6.53595237 12.56961465 +Pt -0.05706342 -0.01587175 15.03978122 +Pt 2.82031635 -0.01805175 14.92770958 +Pt 5.59850612 -0.0076242 14.90668808 +Pt 1.37960484 2.48522264 15.03685831 +Pt 4.18914144 2.46252233 14.92650578 +Pt 6.95193273 2.48764641 15.12565514 +Pt 2.78422806 4.91147398 14.93775429 +Pt 5.60951884 4.91165213 14.92861956 +Pt 8.45458699 4.93019118 14.92150462 +O 7.5488098 3.54201793 17.80240472 +C 6.35295558 1.52348206 18.03852225 +C 7.24357509 2.37958269 17.16810476 +H 5.34993291 1.96142821 18.05422025 +H 6.74363981 1.5120738 19.06137068 +H 6.28425267 0.50703972 17.65395384 +H 8.33684636 1.70398221 17.0250829 +H 7.99855494 4.14943297 17.16952269 +C 9.39531346 1.09819116 16.38440504 +H 9.95613198 0.78378491 17.27088572 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2423, +label = "O=CC=[Pt] + C=[Pt] <=> C=CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000126737,'m^2/(molecule*s)'), n=0.0691946, Ea=(151.589,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01747, dn = +|- 0.0022316, dEa = +|- 0.0140546 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *4 X u0 p0 c0 {6,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01693485 1.66439904 12.59351988 +Pt 2.82682015 1.64176878 12.56453973 +Pt 5.6718985 1.65453811 12.64649485 +Pt 1.39618966 4.12031545 12.60748354 +Pt 4.22968004 4.11904143 12.57523103 +Pt 7.0781713 4.0886404 12.65167299 +Pt 2.80622041 6.56643818 12.61290651 +Pt 5.6741642 6.5563852 12.56197063 +Pt 8.51938978 6.55314774 12.68992641 +Pt 0.01579198 0.02363543 14.85474308 +Pt 2.80006567 0.05583656 14.93963649 +Pt 5.62380721 0.07067479 15.12581969 +Pt 1.42213211 2.49421341 14.87708685 +Pt 4.14918638 2.53449509 14.86880387 +Pt 7.01769199 2.53396856 15.03158178 +Pt 2.78156941 4.96799325 14.93833009 +Pt 5.58595484 5.00049316 14.8947648 +Pt 8.45542355 4.96763181 15.04931534 +O 7.23099868 4.43603175 18.80789939 +C 6.79332428 4.02726362 17.73969081 +C 7.53794983 3.07552538 16.90466289 +H 5.7982695 4.35191195 17.35411749 +H 8.45444997 2.69410225 17.34922364 +C 6.40019319 1.33374372 16.70043869 +H 5.54828974 1.6742247 17.28370799 +H 7.13124778 0.76410904 17.2677214 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2424, +label = "O=CC[Pt] + [Pt]C#N <=> O=CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03952e-13,'m^2/(molecule*s)'), n=1.8083, Ea=(186.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02966, dn = +|- 0.00376566, dEa = +|- 0.023716 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00369643 1.62876693 12.60166035 +Pt 2.82192782 1.64826137 12.57744745 +Pt 5.65409741 1.65348561 12.57738631 +Pt 1.43633285 4.10973133 12.63222539 +Pt 4.24498367 4.12006473 12.6440757 +Pt 7.0630019 4.11572278 12.60533335 +Pt 2.81801192 6.54305398 12.6035971 +Pt 5.63564105 6.53862802 12.65514805 +Pt 8.47821966 6.55067401 12.58777473 +Pt -0.03782009 0.0985377 14.95492977 +Pt 2.81470499 0.04652703 14.9020247 +Pt 5.59289376 0.03671423 14.88583285 +Pt 1.40204629 2.48491692 14.9343691 +Pt 4.21005995 2.4549934 14.89946793 +Pt 7.06874968 2.48532253 14.88726041 +Pt 2.78170136 4.90501455 15.05206119 +Pt 5.70346848 4.86334494 15.0676715 +Pt 8.48975503 4.92690242 14.9269291 +O 7.07411878 5.30605963 18.89867526 +C 5.76400029 4.69911738 17.05063516 +C 6.47863367 5.67663787 17.89355402 +H 5.69124228 3.69802371 17.48364941 +H 4.22453485 5.16481171 17.3148691 +H 6.45792398 6.74058274 17.58858246 +N 3.38175286 7.08179687 16.96380619 +C 3.40081009 5.86317664 16.76143268 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2425, +label = "CN=[Pt] + O[Pt] <=> O=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43014e-13,'m^2/(molecule*s)'), n=1.2744, Ea=(111.846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05272, dn = +|- 0.0066196, dEa = +|- 0.04169 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {5,S} {9,D} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *2 X u0 p0 c0 {4,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 O u0 p2 c0 {9,D} +9 *5 X u0 p0 c0 {8,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00226584 1.64002889 12.64289704 +Pt 2.82796073 1.62606202 12.5503857 +Pt 5.70035271 1.65331085 12.60420713 +Pt 1.44548208 4.09587354 12.58181842 +Pt 4.25257807 4.08250802 12.640153 +Pt 7.09983737 4.11016871 12.60609162 +Pt 2.8116255 6.57606732 12.68596472 +Pt 5.65058134 6.4781932 12.64102743 +Pt 8.52832962 6.56947701 12.59311136 +Pt 0.12595556 -0.00626485 14.97919004 +Pt 2.84348646 -0.03925378 14.86510124 +Pt 5.84728513 0.11401523 15.08809237 +Pt 1.51847802 2.48173951 14.92085181 +Pt 4.19706549 2.45876031 14.83114956 +Pt 7.34607519 2.54112521 14.961115 +Pt 2.91577745 4.96880177 14.95498459 +Pt 5.76679561 4.84117457 15.18378728 +Pt 8.66155143 5.01327714 14.87378068 +N 6.40508947 3.40694429 16.56622491 +C 7.15262138 3.87669375 17.73197531 +H 7.96573002 4.56308184 17.47399904 +H 6.46033013 4.38334899 18.41274373 +H 7.57465364 3.00383847 18.24431721 +O 4.94277652 1.41506085 16.48611107 +H 5.6320523 2.3517549 16.73330505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2426, +label = "C=CC=[Pt] + ON[Pt] <=> C=CC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.96822e-20,'m^2/(molecule*s)'), n=2.48116, Ea=(8.22785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02318, dn = +|- 0.00295192, dEa = +|- 0.0185911 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02423134 1.62728409 12.6220505 +Pt 2.86589769 1.64550126 12.62249928 +Pt 5.66890543 1.63939696 12.62642141 +Pt 1.4039437 4.07841469 12.61755789 +Pt 4.26720274 4.04964352 12.64544293 +Pt 7.09216146 4.07235401 12.62419457 +Pt 2.84288566 6.51737966 12.56957326 +Pt 5.65303013 6.50815504 12.60102942 +Pt 8.49666654 6.51471642 12.60773292 +Pt -0.00744482 -0.024766 14.93473969 +Pt 2.78142732 -0.0374494 14.88669814 +Pt 5.71384841 -0.0251725 14.860421 +Pt 1.37585978 2.39354199 14.92082819 +Pt 4.11793847 2.32966234 15.14451556 +Pt 7.06387411 2.43367134 15.06192986 +Pt 2.86202041 4.89134667 14.88469511 +Pt 5.70108292 4.90995109 14.99754971 +Pt 8.58923393 4.93806153 14.9965639 +C 4.88821076 3.15093892 17.10881934 +C 4.45549579 1.80717551 17.2567116 +C 6.12917534 3.56784507 16.5028298 +H 4.26336076 3.93877744 17.52678899 +H 3.53082048 1.61583145 17.79041638 +H 5.19249402 1.01104195 17.27996222 +H 7.203797 4.16421319 17.08064769 +O 9.40917768 4.20870383 17.83053803 +N 8.3491194 4.80768165 17.08437292 +H 8.2680345 5.72985799 17.52159386 +H 9.59952329 3.39532961 17.31369975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2427, +label = "CCO[Pt] + OCO[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.27138e-18,'m^2/(molecule*s)'), n=1.64416, Ea=(-1.00819,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01664, dn = +|- 0.00212606, dEa = +|- 0.0133899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *4 O u0 p2 c0 {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 *1 O u0 p2 c0 {3,D} {6,vdW} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {15,S} {16,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {7,S} +16 *6 X u0 p0 c0 {7,vdW} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01272809 1.63559457 12.62530044 +Pt 2.83084934 1.62796976 12.57177423 +Pt 5.67999992 1.64557838 12.60665009 +Pt 1.40077405 4.08444102 12.62200506 +Pt 4.2473272 4.08165672 12.57400416 +Pt 7.09919137 4.07441812 12.66816492 +Pt 2.83041739 6.53256595 12.58318931 +Pt 5.66180713 6.53377696 12.57906969 +Pt 8.48628986 6.51576628 12.60023307 +Pt 0.004508 -0.03013592 14.91192645 +Pt 2.81663306 -0.00355973 14.90829193 +Pt 5.65189456 -0.01285517 14.8727641 +Pt 1.43272667 2.42480185 14.90797481 +Pt 4.21280651 2.44140829 14.89387 +Pt 7.05154831 2.42259922 15.02558156 +Pt 2.84339734 4.89173145 14.89837784 +Pt 5.63027613 4.90708264 14.90160993 +Pt 8.48785761 4.88978593 15.05512171 +O 7.19029995 2.47155855 17.12201298 +C 6.31242629 1.71992683 17.99114834 +C 5.04401275 2.46181541 18.38511689 +H 6.07138924 0.78417456 17.46948178 +H 6.90647329 1.4539596 18.87490893 +H 5.2675986 3.35558586 18.97085324 +H 4.47961646 2.76971071 17.49674965 +H 4.40247128 1.80197765 18.97673612 +O 6.80867124 5.61994115 18.21132774 +O 8.85271101 5.178694 17.1301155 +C 7.951988 4.81771415 18.03353065 +H 8.40583647 4.64973587 19.02302774 +H 7.55694865 3.68920644 17.71754655 +H 6.55898279 5.99570995 17.34381348 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2428, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82477e-08,'m^2/(molecule*s)'), n=0.691987, Ea=(123.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03952, dn = +|- 0.00499359, dEa = +|- 0.0314495 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0438441 1.66244973 12.68843374 +Pt 2.80081457 1.59197149 12.60102499 +Pt 5.68312391 1.65518117 12.62213016 +Pt 1.41699178 4.08061658 12.5926682 +Pt 4.25356956 4.09563574 12.59507169 +Pt 7.08377943 4.08516417 12.6268911 +Pt 2.83591788 6.54576564 12.58957965 +Pt 5.66491598 6.52132653 12.66332793 +Pt 8.49043603 6.56275059 12.60360218 +Pt 0.00466204 0.0173741 14.93402353 +Pt 2.84746573 0.08113887 15.17261187 +Pt 5.72294696 0.04692001 14.91375746 +Pt 1.46657883 2.46677879 14.94322453 +Pt 4.19374194 2.42474077 14.850193 +Pt 7.14582319 2.49252068 15.20750133 +Pt 2.84283991 4.92590017 14.91399331 +Pt 5.59954052 4.87652203 15.02616476 +Pt 8.61161703 4.95716855 14.91483954 +C 6.96437272 4.92089999 17.37118118 +C 6.20655547 3.74765646 16.7107194 +C 7.20091196 5.69539646 16.0934158 +H 6.28682177 5.44920316 18.05202477 +H 7.88082583 4.65957936 17.91213276 +H 5.40767168 3.29959179 17.29634436 +H 7.19012279 2.49525365 16.82770066 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2429, +label = "NN[Pt] + CO[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75223e-17,'m^2/(molecule*s)'), n=1.48431, Ea=(39.4747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01374, dn = +|- 0.00175804, dEa = +|- 0.0110721 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *6 X u0 p0 c0 {1,S} +7 *1 O u0 p2 c0 {8,S} {12,S} +8 *2 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} {12,vdW} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01648911 1.67208735 12.66808647 +Pt 2.79477485 1.6505054 12.60162637 +Pt 5.67168258 1.65636539 12.61329535 +Pt 1.39380089 4.08290423 12.63453065 +Pt 4.22797236 4.10205099 12.58869403 +Pt 7.05920571 4.09281106 12.62280862 +Pt 2.81270278 6.55241633 12.58215363 +Pt 5.64295799 6.55496293 12.58079608 +Pt 8.47657882 6.55437438 12.57337397 +Pt -0.04026427 0.00726322 14.9089699 +Pt 2.79992658 0.01436621 14.90724164 +Pt 5.61196857 0.00608812 14.91634557 +Pt 1.38729829 2.49316552 15.05989499 +Pt 4.20087258 2.47779681 14.87536965 +Pt 7.00015714 2.48855406 15.03218311 +Pt 2.80354979 4.95856146 14.91480047 +Pt 5.60845173 4.96128602 14.92154155 +Pt 8.45481591 4.96406582 14.91632319 +N 5.97034992 2.00856942 17.89496782 +N 6.97736319 2.60789927 17.13896735 +H 5.14966885 2.60423329 17.99169253 +H 5.71480155 1.11594631 17.47730573 +H 6.97129636 3.60513644 17.37421717 +O 1.73517271 2.58180775 17.15844795 +C 0.90407925 1.99403237 18.01097104 +H 0.83524934 0.89302954 17.95956267 +H 0.9683194 2.40580341 19.02716008 +H -0.30629543 2.26420201 17.66256174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2430, +label = "[Pt]CCC=[Pt] + NN[Pt] <=> [Pt]=CCC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.87804e-15,'m^2/(molecule*s)'), n=1.59965, Ea=(89.538,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01314, dn = +|- 0.00168187, dEa = +|- 0.0105924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +16 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {15,D} +10 C u0 p0 c0 {8,S} {14,S} {16,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} +16 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00805047 1.66842727 12.63296842 +Pt 2.85587675 1.66735185 12.58334152 +Pt 5.67887897 1.65367961 12.64892699 +Pt 1.43501036 4.09893078 12.58410789 +Pt 4.26496062 4.07596325 12.6873247 +Pt 7.07985422 4.08569726 12.64453389 +Pt 2.81677067 6.56071512 12.63774001 +Pt 5.64792895 6.52272421 12.5827348 +Pt 8.51516601 6.55560237 12.58453667 +Pt 0.03050534 0.0492945 14.91721014 +Pt 2.81760911 0.03119321 14.82994814 +Pt 5.68829315 0.04773576 15.06771516 +Pt 1.51282949 2.50211824 14.92455323 +Pt 4.31356152 2.44764421 15.10982803 +Pt 7.24317374 2.51486203 15.06127229 +Pt 2.84854934 4.94885911 14.94785005 +Pt 5.66809898 4.98567101 15.00050112 +Pt 8.56750826 4.96869142 14.89087786 +C 5.98249689 1.62138811 17.62102347 +C 7.05453737 2.51260351 17.05416796 +C 4.93360799 1.1717803 16.62769041 +H 5.47918716 2.12729268 18.46736999 +H 6.43301288 0.71758666 18.06925816 +H 7.97891835 2.55238925 17.63680205 +H 6.47219291 3.77885915 17.16108471 +H 4.08492328 0.70061759 17.13208078 +N 4.81184692 5.00357484 18.00109591 +N 5.90105515 4.8833363 17.11136618 +H 4.66273942 5.97924729 18.25342851 +H 3.97940889 4.65661499 17.52453509 +H 6.61929584 5.54936048 17.40832513 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2431, +label = "C=CC=[Pt] + vacantX <=> [Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50156e-14,'m^2/(molecule*s)'), n=1.90175, Ea=(58.2847,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05385, dn = +|- 0.00675789, dEa = +|- 0.042561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {9,D} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *4 X u0 p0 c0 {3,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {9,S} +9 *5 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0135701 1.64794194 12.6273686 +Pt 2.85332681 1.65578661 12.62505929 +Pt 5.6771526 1.65007921 12.62466112 +Pt 1.42317246 4.09022677 12.58881848 +Pt 4.25460892 4.08311843 12.63643811 +Pt 7.07997894 4.10001431 12.6125396 +Pt 2.82911798 6.54978226 12.59777222 +Pt 5.65555352 6.52202819 12.62328606 +Pt 8.49983763 6.56124801 12.59324547 +Pt 0.01620853 0.01989255 14.93764368 +Pt 2.8085149 -0.01382087 14.91889001 +Pt 5.70039643 0.02240721 14.95500304 +Pt 1.40983482 2.47211363 14.93277585 +Pt 4.17334048 2.44269712 15.01980968 +Pt 7.16089989 2.52809514 15.0384133 +Pt 2.83791605 4.95329211 14.9149296 +Pt 5.70204551 4.92340213 15.06309346 +Pt 8.56545723 4.9684043 14.89804789 +C 5.01291584 2.82602789 16.95558236 +C 4.48354809 2.68122452 18.18704845 +C 6.19344579 3.55814666 16.54722775 +H 4.84502561 1.528952 16.29060428 +H 3.59529056 2.08882267 18.36188537 +H 4.95017412 3.1682327 19.03865525 +H 6.82523059 3.99617005 17.323717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2432, +label = "CN=[Pt] + NC=[Pt] <=> CN=CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72707e-12,'m^2/(molecule*s)'), n=1.24152, Ea=(118.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0248, dn = +|- 0.00315635, dEa = +|- 0.0198786 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00927552 1.6316227 12.6264938 +Pt 2.83345299 1.6636231 12.54834751 +Pt 5.67971964 1.63413013 12.62565663 +Pt 1.39471907 4.11301222 12.66218537 +Pt 4.27931999 4.11277602 12.66196487 +Pt 7.0832205 4.06862468 12.62850992 +Pt 2.83645615 6.5331081 12.60332628 +Pt 5.66342462 6.52262062 12.60094179 +Pt 8.4996288 6.52471069 12.59651611 +Pt 0.02599221 -0.06551074 14.92977975 +Pt 2.83861743 0.05936283 14.84209025 +Pt 5.65401033 -0.06315713 14.92351335 +Pt 1.44089084 2.42317989 14.9171806 +Pt 4.22842213 2.42307782 14.91919008 +Pt 7.08349121 2.30121796 15.04801599 +Pt 2.84097599 4.87570932 14.9604776 +Pt 5.68133749 4.85872231 15.06368328 +Pt 8.49884797 4.87654337 15.05415086 +N 7.09894848 4.80277918 16.53711732 +C 7.08253201 5.72303349 17.66640496 +H 8.00348577 5.58839786 18.24815771 +H 7.00879868 6.78020889 17.37392199 +H 6.21944605 5.48506546 18.30237171 +N 6.14512353 2.25990592 17.83557629 +C 7.1317104 2.5742357 17.00456627 +H 6.22992018 2.40818005 18.83229113 +H 5.23160145 2.01845086 17.46900819 +H 8.08106151 2.77806748 17.49019636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2433, +label = "CCC[Pt] + O=[Pt] <=> CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44481e-14,'m^2/(molecule*s)'), n=1.84408, Ea=(126.751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03544, dn = +|- 0.00448713, dEa = +|- 0.0282598 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01344428 1.5937325 12.58547065 +Pt 2.84123121 1.59737821 12.58460291 +Pt 5.67214099 1.59438841 12.59303042 +Pt 1.42886039 4.06559255 12.56990492 +Pt 4.27307694 4.04939412 12.62712543 +Pt 7.0743169 4.04919719 12.61984536 +Pt 2.86731628 6.52291349 12.65209555 +Pt 5.67469881 6.47512302 12.62250352 +Pt 8.48177728 6.52692803 12.64585166 +Pt -0.02514443 -0.13613002 14.95961 +Pt 2.89986954 -0.12701684 14.95326749 +Pt 5.68415445 -0.09693629 14.94318051 +Pt 1.43805523 2.41581251 14.87861775 +Pt 4.25958187 2.33783713 14.91662864 +Pt 7.10828509 2.33679488 14.90481456 +Pt 2.83986678 4.79064615 14.93192625 +Pt 5.69270583 4.71110461 15.09509165 +Pt 8.54257787 4.79498931 14.91197446 +C 6.86284479 4.51495259 17.94344157 +C 6.68316729 4.83082766 19.43820691 +C 5.69939847 4.95360615 17.10147736 +H 7.79684215 4.95798875 17.57396242 +H 6.98509528 3.425626 17.81506212 +H 6.56356536 5.90426602 19.60159207 +H 7.56140961 4.49722513 19.99519534 +H 5.80749649 4.32032488 19.84590156 +H 4.72430379 4.72729134 17.54761602 +H 5.6954273 6.32971079 16.93160235 +O 5.68458463 7.45528748 16.48359508 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2434, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> C=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.76741e-14,'m^2/(molecule*s)'), n=1.60025, Ea=(129.874,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0176, dn = +|- 0.00224727, dEa = +|- 0.0141533 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00351228 1.67349575 12.63645626 +Pt 2.82538638 1.64693761 12.52959089 +Pt 5.73634504 1.63635895 12.60451329 +Pt 1.4743736 4.1372149 12.61027924 +Pt 4.26918428 4.16646462 12.59216507 +Pt 7.11499084 4.13632743 12.63163918 +Pt 2.81944583 6.56324657 12.80262189 +Pt 5.66166504 6.54088191 12.65206679 +Pt 8.54630138 6.5898693 12.60663427 +Pt 0.09329858 0.1245218 14.98201315 +Pt 2.89976365 0.08378009 14.87296667 +Pt 5.75738327 0.15746459 15.30594378 +Pt 1.49235866 2.53655207 14.90461961 +Pt 4.26245904 2.46527793 14.70874048 +Pt 7.23793323 2.57963612 15.06245325 +Pt 2.96517034 4.99498193 15.31209908 +Pt 5.8709245 5.02833765 15.17351826 +Pt 8.71221267 5.0606049 14.89261147 +C 5.25178324 3.37782109 17.22251652 +C 6.59472926 3.67694062 16.6584001 +C 4.38685027 3.85090586 16.11112437 +H 5.03151175 3.70728374 18.24372221 +H 5.19850234 2.05022084 17.28646336 +H 7.37191027 4.0136323 17.34478197 +C 4.50587202 0.01273253 18.08001871 +C 4.74004823 -0.39989117 19.34321819 +C 5.52677939 0.63779841 17.25029483 +H 3.5152991 -0.11388985 17.64962354 +H 3.96246263 -0.86280603 19.93862182 +H 5.71901794 -0.29827997 19.80017433 +H 6.49663201 0.76531153 17.7425623 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2435, +label = "CN[Pt] + O=C(O)[Pt] <=> CNC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45292e-12,'m^2/(molecule*s)'), n=1.16932, Ea=(70.6389,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01481, dn = +|- 0.0018945, dEa = +|- 0.0119315 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {11,S} +9 O u0 p2 c0 {10,D} +10 *2 C u0 p0 c0 {8,S} {9,D} {12,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01330839 1.64259084 12.60847599 +Pt 2.84534674 1.62154849 12.55692221 +Pt 5.69188033 1.6465977 12.6377939 +Pt 1.41763351 4.08805761 12.57894266 +Pt 4.26306694 4.09662796 12.61476156 +Pt 7.07347721 4.0885973 12.62251879 +Pt 2.8315507 6.54953458 12.59804943 +Pt 5.66033345 6.52032262 12.63951955 +Pt 8.50562094 6.51597967 12.64107112 +Pt -0.01098314 0.03359578 14.93278659 +Pt 2.82812589 0.02769056 14.92839094 +Pt 5.67737123 0.04043385 14.95933456 +Pt 1.4552609 2.42968645 14.86232309 +Pt 4.22496861 2.43274658 14.89599766 +Pt 7.08460547 2.50049637 15.08354392 +Pt 2.81819331 4.92570264 14.89118881 +Pt 5.59906184 4.92850941 15.04191075 +Pt 8.52490525 4.95309944 14.94893263 +N 5.85594351 4.58529035 17.05352925 +C 4.73068021 4.26692338 17.93325798 +H 3.95527282 5.04095366 17.92363138 +H 4.27290295 3.32272058 17.62807859 +H 5.11072626 4.16259922 18.9564485 +H 6.37418285 5.38165194 17.42429703 +O 7.24386746 2.39387264 18.01660435 +O 8.39603703 4.06895452 17.07474677 +C 7.46923697 3.21914683 16.96384586 +H 6.64787144 1.68267343 17.72576675 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2436, +label = "NC=[Pt] + O=CC#[Pt] <=> NC#[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14037e-19,'m^2/(molecule*s)'), n=2.93647, Ea=(189.613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04801, dn = +|- 0.00604198, dEa = +|- 0.0380522 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *4 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {3,D} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03310604 1.64916536 12.65849728 +Pt 2.81567586 1.65161084 12.58716064 +Pt 5.66687328 1.64128639 12.65079136 +Pt 1.39752761 4.09485173 12.59079002 +Pt 4.23973913 4.09527066 12.58351484 +Pt 7.06969636 4.08381832 12.61020494 +Pt 2.82106929 6.55577797 12.60517347 +Pt 5.64023257 6.5847683 12.6126618 +Pt 8.49769003 6.5767721 12.62701917 +Pt -0.00021385 -0.00454182 15.04179941 +Pt 2.8270212 0.02883484 14.94615523 +Pt 5.67056597 -0.03238053 15.06990382 +Pt 1.40446175 2.45920344 14.92348711 +Pt 4.21029406 2.45297782 14.90089399 +Pt 7.04576025 2.62281755 15.07019941 +Pt 2.81235948 4.85327106 14.89711788 +Pt 5.64163716 4.97890076 14.88491651 +Pt 8.48676419 4.96692787 14.92271133 +N 6.2939867 3.12870586 17.88458267 +C 6.86608428 2.39079838 16.9714658 +H 6.22417927 2.8063003 18.8434625 +H 5.83390251 4.0198486 17.67791912 +H 7.08894854 0.8936212 17.09776621 +O 8.16807483 -1.81427897 18.02774363 +C 7.146779 -1.3554055 17.51243266 +C 7.1150512 -0.2430733 16.51753865 +H 6.1440797 -1.67445508 17.86417399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2437, +label = "NC=[Pt] + OC=[Pt] <=> NC[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.71889e-17,'m^2/(molecule*s)'), n=1.53082, Ea=(92.3215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01104, dn = +|- 0.00141428, dEa = +|- 0.00890711 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02416298 1.63025531 12.67412177 +Pt 2.81852201 1.64571311 12.57756041 +Pt 5.6728111 1.6570775 12.63185502 +Pt 1.40670483 4.09877696 12.58238195 +Pt 4.23230927 4.09903957 12.58261861 +Pt 7.07778905 4.06045671 12.62708964 +Pt 2.84207489 6.56812969 12.64391707 +Pt 5.63871993 6.56839415 12.61382329 +Pt 8.48528372 6.55292355 12.57480198 +Pt -0.02454733 -0.0082754 15.13236673 +Pt 2.83440727 0.03075276 14.91591395 +Pt 5.61580407 0.02496602 14.92172939 +Pt 1.39748289 2.48321625 14.90227283 +Pt 4.19607606 2.47621207 14.90309982 +Pt 7.03441541 2.54331778 15.13751042 +Pt 2.78836204 4.90550693 14.92033443 +Pt 5.63735365 4.9375792 14.86630908 +Pt 8.49158306 4.96630084 14.91366064 +N 5.91790856 3.10407736 17.85207487 +C 7.04973598 2.86771201 17.14887129 +H 5.87178882 3.82027897 18.56412203 +H 5.0459495 2.66924988 17.57588934 +H 7.87768534 3.46917088 17.53226389 +O -0.52722635 0.57329198 17.91778106 +C -0.00500481 -0.19120125 17.05282906 +H 0.48824988 -1.0671641 17.49414968 +H -1.00316733 1.52807557 17.39258816 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2438, +label = "OC[Pt] + vacantX <=> CO[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.87862e-14,'m^2/(molecule*s)'), n=1.87672, Ea=(264.073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04928, dn = +|- 0.00619778, dEa = +|- 0.0390335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *5 X u0 p0 c0 {2,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01447237 1.62591884 12.62152409 +Pt 2.81799789 1.64070109 12.58536131 +Pt 5.65277114 1.63946665 12.60080645 +Pt 1.39840819 4.08596441 12.57624047 +Pt 4.24450104 4.09447498 12.61578075 +Pt 7.05803034 4.09161141 12.61505482 +Pt 2.82824497 6.54825852 12.61419268 +Pt 5.64744995 6.53305803 12.61636047 +Pt 8.48556447 6.5387007 12.58717621 +Pt -0.02202797 -0.00933918 15.00139014 +Pt 2.83430298 0.02524216 14.89384574 +Pt 5.63479498 0.01274306 14.9210971 +Pt 1.38541959 2.45765997 14.9194428 +Pt 4.21940791 2.45778165 14.92197519 +Pt 7.04945926 2.46402795 14.93657112 +Pt 2.76493463 4.89034793 14.89498493 +Pt 5.62113776 4.92378235 15.02440052 +Pt 8.46323688 4.91126035 14.92070627 +O 4.54721881 6.7690039 17.16120113 +C 5.23521485 5.53142738 17.27029697 +H 4.64849672 4.62034899 17.40141211 +H 6.31884471 5.54432638 17.4075448 +H 4.87469257 6.20027822 18.29045898 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2439, +label = "N[Pt] + O=C[Pt] <=> NC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08795e-11,'m^2/(molecule*s)'), n=1.09415, Ea=(52.578,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01182, dn = +|- 0.00151431, dEa = +|- 0.00953712 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,D} +6 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 +8 *4 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00249721 1.62477872 12.63554322 +Pt 2.84372671 1.63447438 12.58065946 +Pt 5.6853157 1.64109181 12.62524464 +Pt 1.42312355 4.09249016 12.58380415 +Pt 4.25414879 4.09109305 12.59940082 +Pt 7.08234469 4.06073199 12.6389263 +Pt 2.85632513 6.54842744 12.62443436 +Pt 5.65174089 6.54777678 12.62332714 +Pt 8.49531869 6.53406621 12.57391685 +Pt -0.00316227 0.01067499 15.13730114 +Pt 2.83567774 0.00293146 14.909812 +Pt 5.64695136 -0.0197108 14.89640234 +Pt 1.44711474 2.46246759 14.88512113 +Pt 4.24292867 2.45468342 14.91427928 +Pt 7.08596269 2.46695715 15.05543812 +Pt 2.8367282 4.9067134 14.92800442 +Pt 5.65874734 4.9224889 14.9292691 +Pt 8.50649977 4.92153111 14.9142061 +N 7.26701303 2.09701258 17.06390969 +H 6.34707277 2.10284326 17.50653489 +H 7.83912898 2.81574715 17.50786779 +O 0.8981694 0.50497643 17.83304358 +C -0.10878264 0.28632162 17.20370695 +H -0.99190304 -0.26016938 17.56348826 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2440, +label = "N=[Pt] + O=C=[Pt] <=> N=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.64972e-06,'m^2/(molecule*s)'), n=0.0422661, Ea=(135.47,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01624, dn = +|- 0.00207526, dEa = +|- 0.01307 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 *4 X u0 p0 c0 {5,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 N u0 p1 c0 {4,D} {5,S} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01979646 1.63834332 12.63407339 +Pt 2.86077345 1.64387471 12.61863818 +Pt 5.66850352 1.6453591 12.6333309 +Pt 1.43224438 4.07962459 12.58407431 +Pt 4.26548639 4.07405333 12.63459297 +Pt 7.08696245 4.08549633 12.60588106 +Pt 2.83828424 6.53503927 12.58572651 +Pt 5.66100913 6.50798048 12.6340656 +Pt 8.50151164 6.54656076 12.58486264 +Pt 0.02627121 0.00091447 14.93301159 +Pt 2.83914079 -0.02287867 14.92790044 +Pt 5.71276448 -0.00356004 14.90904405 +Pt 1.41701089 2.44812084 14.92645294 +Pt 4.14680509 2.37312045 15.02352289 +Pt 7.18476605 2.46272464 15.0241558 +Pt 2.86751652 4.92300297 14.91004403 +Pt 5.73365693 4.96594393 15.02824113 +Pt 8.59408385 4.9470967 14.88990035 +N 6.30244576 3.62078202 16.44293539 +H 6.95721023 3.99926207 17.14106517 +O 4.35519586 2.45146455 18.04538819 +C 4.50981268 2.55751538 16.9008147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2441, +label = "C=CC=[Pt] + ON=[Pt] <=> ON[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.95347e-17,'m^2/(molecule*s)'), n=2.8116, Ea=(115.197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02526, dn = +|- 0.00321418, dEa = +|- 0.0202428 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03127608 1.62525544 12.63969626 +Pt 2.82368612 1.60981915 12.6048243 +Pt 5.66097864 1.6226124 12.61564563 +Pt 1.43292946 4.0608908 12.57438021 +Pt 4.25827743 4.10572133 12.57789607 +Pt 7.06753825 4.06022903 12.61492991 +Pt 2.81664496 6.55365961 12.65460048 +Pt 5.70201301 6.52360661 12.70466634 +Pt 8.4927264 6.52399659 12.60603771 +Pt 0.04721831 -0.05528773 14.9657344 +Pt 2.87982611 -0.09089024 15.11519408 +Pt 5.71021847 -0.10038641 14.99427988 +Pt 1.40723939 2.37991732 14.92156002 +Pt 4.16422975 2.50587954 14.86204893 +Pt 7.08718683 2.38475709 15.09300272 +Pt 2.8466656 4.88123745 14.92039749 +Pt 5.72790761 4.84035878 15.09430961 +Pt 8.5532022 4.78791199 14.86909723 +C 4.80389222 2.79479062 16.94985982 +C 4.00346997 3.28461863 17.94632175 +C 6.08361024 3.39486426 16.57801262 +H 4.59099275 1.50014805 16.87567866 +H 3.04890818 2.82266616 18.17205254 +H 4.31500847 4.11774603 18.57282502 +H 6.73248456 3.78826887 17.36645769 +O 4.45619172 -0.75406858 17.61097368 +N 4.4007193 0.15594173 16.55317327 +H 4.56682012 -1.64318772 17.19480069 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2442, +label = "C=CC=[Pt] + O=CO[Pt] <=> C=CC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5823e-19,'m^2/(molecule*s)'), n=2.56839, Ea=(74.0627,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01267, dn = +|- 0.00162176, dEa = +|- 0.0102138 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03907127 1.62495368 12.61635954 +Pt 2.82452163 1.61450882 12.57788059 +Pt 5.6498817 1.60651653 12.61855943 +Pt 1.37268947 4.07515356 12.64974029 +Pt 4.22421905 4.05377395 12.61648098 +Pt 7.08605589 4.06286345 12.63810594 +Pt 2.81611287 6.51390297 12.58434315 +Pt 5.64213195 6.50377699 12.61660513 +Pt 8.47817116 6.46723624 12.67013209 +Pt -0.02839675 -0.04774767 14.9321417 +Pt 2.77213672 -0.07557669 14.91746714 +Pt 5.66245915 -0.06629557 14.92568735 +Pt 1.3875687 2.33893065 14.89094755 +Pt 4.14157982 2.32735209 14.91801011 +Pt 7.04909545 2.42074766 15.07110374 +Pt 2.83985201 4.86249594 14.90909212 +Pt 5.61764485 4.84439836 15.00886496 +Pt 8.64822475 4.83850034 15.25124615 +C 7.57885564 4.616674 17.14179177 +C 8.92393544 4.19448143 17.34913412 +C 6.54498498 3.81208874 16.51771857 +H 7.30669113 5.59927191 17.53910692 +H 9.57537667 4.82498353 17.93427519 +H 9.17464259 3.13140328 17.36826751 +H 5.39329691 3.14214927 17.16335949 +O 4.41904076 2.56007389 17.25846541 +O 3.5970933 0.63214374 18.08808351 +C 4.3424098 1.58516909 18.17873588 +H 5.00376142 1.77258404 19.04178698 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2443, +label = "CCC[Pt] + O=C(O)O[Pt] <=> CCC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69782e-17,'m^2/(molecule*s)'), n=1.84775, Ea=(129.821,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03937, dn = +|- 0.00497474, dEa = +|- 0.0313308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {17,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00895066 1.63095821 12.58653329 +Pt 2.83320705 1.62775269 12.58455809 +Pt 5.67022643 1.62954381 12.58688703 +Pt 1.4245043 4.07418002 12.58891381 +Pt 4.27423093 4.09800756 12.64216257 +Pt 7.06966757 4.08595411 12.6309138 +Pt 2.82780192 6.52785672 12.57770883 +Pt 5.66889338 6.50209897 12.63824331 +Pt 8.49039961 6.53725142 12.59574819 +Pt -0.03014391 -0.00602316 14.88164435 +Pt 2.85379819 0.01494583 14.90632474 +Pt 5.67542115 -0.00380721 14.91799738 +Pt 1.41556225 2.45941023 14.92674194 +Pt 4.25414749 2.44522929 14.8930797 +Pt 7.0943386 2.43017799 14.91820466 +Pt 2.81473732 4.90456214 14.92440998 +Pt 5.64975193 4.88515635 15.17086766 +Pt 8.51389914 4.89586678 14.90105221 +C 4.76992918 4.32634209 18.09963543 +C 4.84589103 2.85070392 18.53079897 +C 5.86480461 4.74343702 17.15764195 +H 3.78115691 4.55844593 17.69325669 +H 4.8796064 4.95390067 18.99809827 +H 4.69802197 2.18400369 17.67669116 +H 4.06797159 2.63689689 19.26761994 +H 5.81941501 2.62278351 18.97666707 +H 6.84427095 4.34124383 17.44890707 +H 6.15496796 6.15075602 17.29293564 +O 0.73282955 0.28416793 18.89324571 +O 2.3426727 -0.09461056 17.3925796 +O 1.52741458 2.00540066 17.63944414 +C 1.54906494 0.81292732 17.93490587 +H 0.1717888 1.01243901 19.20617032 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2444, +label = "[Pt]=CCC#[Pt] + vacantX <=> [Pt] + [Pt]#CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.51718e-08,'m^2/(molecule*s)'), n=0.697824, Ea=(90.0489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05147, dn = +|- 0.00646671, dEa = +|- 0.0407271 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 X u0 p0 c0 {3,T} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00441229 1.7023238 12.78748477 +Pt 2.78092096 1.615225 12.59287164 +Pt 5.71816453 1.61949959 12.58579142 +Pt 1.41810422 4.07204258 12.63923471 +Pt 4.24808978 4.08686463 12.57961377 +Pt 7.07796936 4.07337835 12.64443502 +Pt 2.85415171 6.52560095 12.62205137 +Pt 5.65040159 6.51794826 12.62734588 +Pt 8.49837148 6.53036898 12.58788911 +Pt 0.0339887 0.02168483 14.97134851 +Pt 2.83097764 -0.06520295 14.91663981 +Pt 5.68752084 -0.05713022 14.90788266 +Pt 1.47527394 2.43780543 15.31842862 +Pt 4.25958181 2.300861 14.77785622 +Pt 7.13545174 2.40068442 15.32939588 +Pt 2.84402398 4.94772967 15.02030168 +Pt 5.66545656 4.93642942 15.0251372 +Pt 8.50522733 4.90814682 14.92330066 +C 4.21969708 3.34621666 17.22056859 +C 5.38035614 3.34721834 16.1785608 +C 3.10031544 3.34439778 16.14908967 +H 4.20658908 2.4325256 17.82204921 +H 4.21152163 4.22405597 17.87557531 +H 6.65144596 2.65660308 16.87106122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2445, +label = "O=C=C[Pt] + vacantX <=> O=C=[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99413e-06,'m^2/(molecule*s)'), n=0.291031, Ea=(77.0813,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05294, dn = +|- 0.00664669, dEa = +|- 0.0418607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Double +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {3,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {4,D} {6,D} +6 *4 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03966876 1.62971089 12.61718106 +Pt 2.83166596 1.63383424 12.62631972 +Pt 5.6353287 1.63857747 12.64096515 +Pt 1.40115374 4.07523867 12.58806812 +Pt 4.23760731 4.05950377 12.64036119 +Pt 7.05506685 4.07201734 12.62083227 +Pt 2.81841748 6.5301371 12.58056165 +Pt 5.63956113 6.50547913 12.61695054 +Pt 8.47768612 6.53001565 12.58819912 +Pt -0.02607377 -0.01648224 14.92443005 +Pt 2.78819863 -0.03739501 14.91909304 +Pt 5.64929214 -0.04721097 14.90370148 +Pt 1.36293756 2.43044813 14.91899423 +Pt 4.1040981 2.36791746 15.11490532 +Pt 7.11068231 2.40682642 15.04598561 +Pt 2.78530131 4.91332123 14.90336803 +Pt 5.64102207 4.95284117 15.04382652 +Pt 8.49910524 4.90507924 14.91337258 +O 4.17698767 2.40860942 18.12293282 +C 5.99712773 3.46241879 16.31060323 +C 4.4154488 2.54798821 16.98872066 +H 6.34329327 3.66475308 17.3287272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2446, +label = "C=C=C[Pt] + [Pt]N=O <=> C=C=CN=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.16772e-12,'m^2/(molecule*s)'), n=0.99754, Ea=(58.9099,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01893, dn = +|- 0.00241561, dEa = +|- 0.0152135 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 *2 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0257043 1.63662561 12.64095297 +Pt 2.86213312 1.64004282 12.61403592 +Pt 5.66792492 1.62167139 12.6087057 +Pt 1.40477723 4.07807078 12.63214015 +Pt 4.26559835 4.05379196 12.63209261 +Pt 7.08859307 4.06616719 12.63418802 +Pt 2.84891918 6.51141406 12.57799015 +Pt 5.66168927 6.51255231 12.60108364 +Pt 8.49580523 6.4929528 12.61563981 +Pt 0.0184371 -0.03904803 14.94061799 +Pt 2.83046399 -0.01367541 14.89340365 +Pt 5.70734214 -0.07992436 14.86352493 +Pt 1.44085335 2.38341251 14.92750006 +Pt 4.21301282 2.34791551 15.08098597 +Pt 7.1154363 2.32562344 15.03915857 +Pt 2.87351766 4.85989809 14.91605582 +Pt 5.69951022 4.97582687 14.96523661 +Pt 8.59447642 4.86669672 15.06339351 +C 4.86049445 2.09236322 17.14288816 +C 5.90291763 2.92458693 16.61367828 +C 5.97323199 4.31280831 16.80434756 +H 5.05157904 1.03773698 17.31107405 +H 4.14749237 2.54247412 17.83225083 +H 5.73426799 4.87168887 17.70569708 +O 8.8188392 4.4785329 17.9196099 +N 8.12814318 4.70661602 16.98321295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2447, +label = "OC#[Pt] + O[Pt] <=> O=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13009e-15,'m^2/(molecule*s)'), n=2.19866, Ea=(183.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0616, dn = +|- 0.00770163, dEa = +|- 0.0485047 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {6,S} +5 *1 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *2 X u0 p0 c0 {5,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,D} +7 *5 X u0 p0 c0 {6,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03660743 1.65565822 12.61579579 +Pt 2.81011876 1.64576989 12.57804118 +Pt 5.6560854 1.65928993 12.63043999 +Pt 1.40215271 4.06186996 12.65735445 +Pt 4.2210107 4.10157749 12.59165414 +Pt 7.05320125 4.0805428 12.62964615 +Pt 2.84574261 6.56337335 12.6588232 +Pt 5.641343 6.55180619 12.57881684 +Pt 8.49862862 6.53583581 12.56497889 +Pt -0.1024059 0.01745091 14.9662223 +Pt 2.84351156 -0.00731708 14.85330015 +Pt 5.5781519 0.02117623 14.93482963 +Pt 1.35331139 2.5306235 14.9604226 +Pt 4.14871136 2.4935972 14.90654877 +Pt 6.90146103 2.55567152 15.09393916 +Pt 2.76643556 4.94184144 14.94776214 +Pt 5.57624549 4.97021591 14.90637951 +Pt 8.43516728 4.96665676 14.93296228 +O 6.43028479 2.84042123 17.88755898 +C 7.22953249 2.37601085 16.95991164 +H 6.77674876 2.6417819 18.77744149 +O 0.87049951 1.13756089 16.47029355 +H -0.07024605 1.68858048 16.98860519 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2448, +label = "C=C(C)[Pt] + ON[Pt] <=> ON=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20283e-15,'m^2/(molecule*s)'), n=1.73103, Ea=(61.3131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02264, dn = +|- 0.00288469, dEa = +|- 0.0181677 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 N u0 p1 c0 {10,S} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {13,S} +12 *4 N u0 p1 c0 {11,S} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01291553 1.63026631 12.61037215 +Pt 2.85330007 1.60265026 12.56763784 +Pt 5.68320835 1.60012416 12.62618129 +Pt 1.39947617 4.08243043 12.60498578 +Pt 4.25701336 4.07215548 12.5710371 +Pt 7.08854545 4.10904808 12.57940555 +Pt 2.83721649 6.52353495 12.61021647 +Pt 5.65480629 6.57456669 12.63995905 +Pt 8.54623344 6.50299005 12.75544525 +Pt 0.04100982 -0.04159618 14.99620221 +Pt 2.87999927 -0.02841974 14.97962794 +Pt 5.71342167 -0.06707678 15.12026743 +Pt 1.48583094 2.38895744 14.84507209 +Pt 4.26109443 2.40274354 14.88215876 +Pt 7.05596744 2.61734436 14.89972143 +Pt 2.85330197 4.80244541 14.89421515 +Pt 5.65626086 4.93625083 14.8815619 +Pt 8.5415222 4.85356543 15.22672649 +C 6.0352624 3.11554904 17.83731145 +C 8.36262234 3.78768955 17.12305774 +C 7.23316122 2.86413728 16.95262133 +H 6.33644654 2.9674324 18.88299644 +H 5.20329571 2.44309756 17.62123864 +H 5.68003416 4.15166341 17.74445063 +H 8.22311185 4.58238536 17.86346286 +H 9.34411666 3.31391298 17.21614445 +O 7.28812503 -0.68361797 17.65734993 +N 7.22521846 0.21786008 16.58484691 +H 7.34474825 1.42859418 16.94365418 +H 7.28670297 -1.57719122 17.2384352 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2449, +label = "O=CC[Pt] + CN=[Pt] <=> CN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.99699e-12,'m^2/(molecule*s)'), n=0.854204, Ea=(130.606,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04735, dn = +|- 0.00595995, dEa = +|- 0.0375356 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01068614 1.6435498 12.61396209 +Pt 2.83731263 1.65343507 12.60046788 +Pt 5.68402506 1.63829816 12.57217772 +Pt 1.3998394 4.04711232 12.64948975 +Pt 4.26980809 4.12182701 12.59382751 +Pt 7.05630741 4.11205712 12.6470806 +Pt 2.8174552 6.53469207 12.55605345 +Pt 5.67986621 6.55456576 12.62427029 +Pt 8.46368636 6.55340578 12.66160432 +Pt -0.07789053 -0.04791814 14.86857674 +Pt 2.96781948 0.07745231 15.01740686 +Pt 5.70709097 0.02627694 14.92155215 +Pt 1.4726151 2.49447068 15.10292893 +Pt 4.37550763 2.53940282 14.84530387 +Pt 7.14021811 2.47466339 14.92685807 +Pt 2.83022792 4.91533956 14.89694535 +Pt 5.70460654 4.98451261 15.09299007 +Pt 8.53714307 4.92092853 14.94790768 +O 3.70368543 6.71679813 18.05728588 +C 5.51104198 5.37120678 17.13741089 +C 4.68142098 6.60953701 17.34371979 +H 6.533737 5.53416452 17.48713706 +H 5.04842844 4.51925758 17.63843095 +H 5.30417392 7.63267339 16.96074923 +N 2.12373004 1.17068863 16.52709085 +C 2.87059062 1.60583263 17.71318372 +H 3.75962535 2.18149078 17.43419416 +H 2.2222676 2.22692588 18.33913764 +H 3.19233404 0.72685701 18.28187812 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2450, +label = "CC(O)=[Pt] + O=[Pt] <=> O[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.41858e-07,'m^2/(molecule*s)'), n=0.349359, Ea=(113.807,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02799, dn = +|- 0.00355629, dEa = +|- 0.0223974 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02942245 1.62100595 12.684598 +Pt 2.82652247 1.6318268 12.57840896 +Pt 5.67439578 1.64446718 12.6251568 +Pt 1.40948834 4.07712161 12.57797803 +Pt 4.24411536 4.0844123 12.58664627 +Pt 7.08071173 4.05567684 12.61629173 +Pt 2.83781778 6.53724258 12.61688817 +Pt 5.64995265 6.54422309 12.60973041 +Pt 8.48785368 6.53069602 12.56378597 +Pt -0.01027646 -0.03570035 14.99785984 +Pt 2.8479353 -0.00654574 14.90387583 +Pt 5.61433194 -0.01981469 14.87352368 +Pt 1.42900937 2.44967681 14.90589825 +Pt 4.21830642 2.44223334 14.9132885 +Pt 7.0574622 2.47595592 15.13537347 +Pt 2.799796 4.86127676 14.90504395 +Pt 5.66670972 4.88852271 14.88635938 +Pt 8.49622321 4.91571644 14.90154688 +O 7.63521029 3.50905983 17.70119069 +C 6.70207859 1.31874904 17.86540035 +C 7.07470744 2.46021978 17.09493493 +H 6.73078855 1.45388013 18.95022547 +H 5.80474894 0.80575999 17.52131078 +H 7.57964705 0.49709667 17.50694602 +H 7.59615661 3.40463385 18.67107476 +O 0.00094868 -0.35631785 16.89123023 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2451, +label = "ON[Pt] + [Pt]N=O <=> 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} + 1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.6689e-12,'m^2/(molecule*s)'), n=1.49773, Ea=(74.001,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01625, dn = +|- 0.00207619, dEa = +|- 0.0130758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,D} +7 *4 N u0 p1 c0 {6,D} {8,S} +8 *6 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} {4,vdW} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,vdW} +5 O u0 p2 c0 {6,D} +6 *4 N u0 p1 c0 {5,D} {7,S} {8,vdW} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0406277 1.61666853 12.66392742 +Pt 2.82245249 1.60423349 12.57746414 +Pt 5.68584162 1.61820593 12.67045142 +Pt 1.4019764 4.05127532 12.57459224 +Pt 4.23986535 4.05079711 12.57483211 +Pt 7.06863172 4.06922265 12.5744628 +Pt 2.82053875 6.51439022 12.60462577 +Pt 5.6275693 6.54764772 12.62754773 +Pt 8.50961467 6.54787734 12.63174161 +Pt -0.04404683 -0.13960884 15.06595194 +Pt 2.80822291 -0.08999716 14.95042959 +Pt 5.66199938 -0.13677895 15.07046923 +Pt 1.42273966 2.33635762 14.91221139 +Pt 4.19198711 2.33732603 14.91530787 +Pt 7.05370342 2.37923612 15.01325879 +Pt 2.80768642 4.72384113 14.87518319 +Pt 5.63104727 4.84794339 14.87297161 +Pt 8.47951112 4.84697769 14.87726634 +O 7.12577881 1.8077563 17.91687312 +N 7.03989647 2.68145242 16.95561317 +H 6.98222031 3.62809223 17.33989805 +H 7.0879489 0.72079606 17.37357195 +O 11.28914401 5.93358856 17.29153535 +N 11.29150823 7.02084795 16.67783996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2452, +label = "O=CC=[Pt] + NC=[Pt] <=> NC#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14602e-11,'m^2/(molecule*s)'), n=0.810763, Ea=(144.428,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03298, dn = +|- 0.00418058, dEa = +|- 0.0263292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 *4 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01228418 1.61869215 12.65718741 +Pt 2.84158765 1.62335967 12.56887334 +Pt 5.68290967 1.6381917 12.6151059 +Pt 1.41133964 4.08649178 12.59192664 +Pt 4.25060828 4.08070785 12.57889951 +Pt 7.08733375 4.072913 12.61681699 +Pt 2.85147173 6.54506348 12.62930627 +Pt 5.6441876 6.55091592 12.62904948 +Pt 8.49521829 6.50892032 12.61518498 +Pt 0.00618192 -0.03382191 15.12927576 +Pt 2.8452272 0.01356396 14.92273965 +Pt 5.65152734 0.01086236 14.9091292 +Pt 1.45907267 2.43919881 14.8740391 +Pt 4.24020993 2.44806308 14.91105404 +Pt 7.0599787 2.48489156 15.03990503 +Pt 2.84667639 4.88127409 14.90101322 +Pt 5.66097259 4.90257265 14.89616137 +Pt 8.51833738 4.92190243 14.98021278 +O 8.53354892 4.61016948 17.20695508 +C 7.80218056 3.7180574 17.7198947 +C 7.16977182 2.59715179 17.09144708 +H 7.69807797 3.78201469 18.81802155 +H 6.23548818 2.32417418 17.5932567 +N -0.26130052 -0.87995828 17.89817401 +C -0.15373315 0.11504539 17.04940558 +H -0.40762954 -0.70863607 18.88594948 +H -0.25665402 -1.85545703 17.59398769 +H -0.61404262 1.53524967 17.32592568 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2453, +label = "OCO[Pt] + CN[Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16546e-13,'m^2/(molecule*s)'), n=1.64868, Ea=(46.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02047, dn = +|- 0.00261031, dEa = +|- 0.0164397 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *6 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {13,S} {14,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 O u0 p2 c0 {9,S} {13,S} {14,vdW} +8 O u0 p2 c0 {9,S} {12,S} +9 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02346138 1.6150011 12.69044872 +Pt 2.81726539 1.64292656 12.57802471 +Pt 5.66778836 1.64893963 12.61847657 +Pt 1.40320684 4.08967794 12.58111526 +Pt 4.2380294 4.09526409 12.58279679 +Pt 7.0778132 4.06751524 12.61181955 +Pt 2.83991112 6.55405159 12.62920982 +Pt 5.64459063 6.55759865 12.60315721 +Pt 8.48544537 6.54258299 12.56901039 +Pt -0.02952288 0.05213837 15.07853041 +Pt 2.8321581 0.03225767 14.9021168 +Pt 5.60529706 0.01504747 14.89938851 +Pt 1.41583716 2.50399828 14.91818374 +Pt 4.19777329 2.47661073 14.90092541 +Pt 7.01979757 2.53580021 15.01784208 +Pt 2.79140326 4.90925148 14.900634 +Pt 5.63991353 4.94373287 14.88058129 +Pt 8.48525722 4.95634411 14.91971445 +O 6.79125613 3.74037165 19.12409605 +O 7.07198303 2.51203291 17.16713291 +C 6.16104898 3.26829884 17.95313132 +H 5.31734853 2.65461284 18.28845308 +H 5.7928298 4.09218469 17.31973923 +H 7.54937349 4.2785467 18.84940106 +N 0.10077858 -0.22242014 17.05955862 +C -0.87890951 0.10571797 17.97725467 +H -0.54789448 0.06606556 19.01659672 +H -1.83997344 -0.37986293 17.78462887 +H -1.16633223 1.30790453 17.73183432 +H 1.04714329 -0.0853377 17.40727456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2454, +label = "CN[Pt] + CC(=O)[Pt] <=> CNC(=O)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11402e-10,'m^2/(molecule*s)'), n=0.0330229, Ea=(57.6217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00268, dn = +|- 0.000344737, dEa = +|- 0.00217115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.008116 1.63846229 12.64046174 +Pt 2.83836085 1.62895894 12.57559564 +Pt 5.69605232 1.64444075 12.63185137 +Pt 1.43431675 4.07723171 12.5823958 +Pt 4.27778138 4.09078784 12.62567532 +Pt 7.07924467 4.0841449 12.63304604 +Pt 2.84862617 6.53169922 12.59392334 +Pt 5.67585879 6.51124505 12.62342957 +Pt 8.50721175 6.54311451 12.57455663 +Pt 0.03545037 -0.03578356 14.92759571 +Pt 2.85233255 -0.01485315 14.91193193 +Pt 5.68244165 -0.02431265 14.90504915 +Pt 1.45366447 2.43433391 14.91843386 +Pt 4.240927 2.42813766 14.89987377 +Pt 7.10139615 2.43681346 15.06726146 +Pt 2.85983708 4.88999661 14.91995639 +Pt 5.691612 4.8687256 15.15675843 +Pt 8.54316478 4.91067163 14.87330043 +N 7.0233271 2.85601111 17.08932613 +C 6.71059999 1.75177355 18.01048631 +H 6.76131016 2.12731892 19.04015719 +H 5.70782242 1.37125506 17.81739746 +H 7.42194244 0.92544492 17.91006487 +H 7.94489502 3.22878922 17.32183478 +O 6.91119842 5.42885869 17.67256102 +C 4.80722693 4.30301139 18.05042427 +C 6.05512872 4.66318657 17.26009986 +H 4.27787255 3.44930084 17.63271187 +H 5.10664909 4.10349173 19.08326937 +H 4.14492166 5.17126722 18.03712306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2455, +label = "CC[Pt] + vacantX <=> C=C + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46777e-13,'m^2/(molecule*s)'), n=1.85798, Ea=(81.8887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07616, dn = +|- 0.00945614, dEa = +|- 0.0595545 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00623616 1.63192829 12.57995006 +Pt 2.83512619 1.63387134 12.5860113 +Pt 5.66684989 1.63257877 12.58859158 +Pt 1.42839255 4.08666244 12.6081727 +Pt 4.25991403 4.09729637 12.63841336 +Pt 7.06959465 4.09005012 12.62126971 +Pt 2.83624969 6.5244856 12.60821894 +Pt 5.66727353 6.51778731 12.62298539 +Pt 8.49794711 6.53304641 12.59481936 +Pt 0.00384971 0.01921655 14.90463586 +Pt 2.84131954 -0.00441546 14.91148852 +Pt 5.6664233 -0.00801881 14.91581858 +Pt 1.41883245 2.44105996 14.91964702 +Pt 4.25218437 2.41507998 14.90895735 +Pt 7.08796826 2.43501071 14.91661171 +Pt 2.83705516 4.8943632 15.01290198 +Pt 5.66353387 4.88879114 15.09211246 +Pt 8.49962091 4.89351837 14.91723115 +C 4.35836405 5.01534123 17.80520127 +C 5.6849114 4.89973825 17.36560152 +H 3.07891302 4.91040527 16.58617216 +H 3.9469145 5.98791376 18.050176 +H 3.83445766 4.14679664 18.18847347 +H 6.17718976 3.94483605 17.52181286 +H 6.31611287 5.77818028 17.46678562 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2456, +label = "CO[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.53991e-11,'m^2/(molecule*s)'), n=0.615903, Ea=(57.3486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01726, dn = +|- 0.0022048, dEa = +|- 0.0138858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *4 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *6 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 N u0 p1 c0 {7,D} {10,S} {11,vdW} +7 C u0 p0 c0 {6,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00038791 1.61568063 12.57900642 +Pt 2.84965548 1.62100334 12.62360795 +Pt 5.63987268 1.60438247 12.67778677 +Pt 1.420109 4.06490118 12.58180274 +Pt 4.25984664 4.05131365 12.59966145 +Pt 7.07822284 4.06394581 12.57525792 +Pt 2.81040229 6.54058865 12.61909434 +Pt 5.66241898 6.52131725 12.57430176 +Pt 8.50687594 6.5262801 12.62264078 +Pt 0.0382463 -0.04014521 14.91296941 +Pt 2.81434433 -0.05168757 14.90744477 +Pt 5.69795098 -0.08398478 15.05846288 +Pt 1.40345516 2.40695302 14.90143303 +Pt 4.25546729 2.41902698 15.06317491 +Pt 7.11058001 2.42521512 14.907348 +Pt 2.8536836 4.85536515 14.86665817 +Pt 5.68749127 4.8776799 14.90698097 +Pt 8.48716236 4.83590975 14.89742514 +O 3.92140433 2.70214921 17.13316823 +C 4.80404115 2.26652973 18.03616243 +H 5.74665079 2.83515189 18.10510792 +H 4.33118092 2.04550178 19.00371618 +H 5.22058693 1.13081343 17.6594204 +N 5.60657042 -0.06246804 17.05932984 +C 5.82019445 -0.98665974 17.90593388 +H 5.69281875 -0.78412334 18.97042831 +H 6.13653152 -1.98553999 17.60055136 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2457, +label = "OC=[Pt] + O=[Pt] <=> OC#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.70346e-13,'m^2/(molecule*s)'), n=1.47994, Ea=(123.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01226, dn = +|- 0.00157052, dEa = +|- 0.00989109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {6,S} +5 *3 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0264469 1.64468891 12.61809602 +Pt 2.81943194 1.63530583 12.58069899 +Pt 5.66688054 1.64574747 12.62843351 +Pt 1.41181688 4.05067219 12.65745681 +Pt 4.23385457 4.08952156 12.59060526 +Pt 7.0651963 4.06742944 12.63283234 +Pt 2.85602577 6.54924816 12.65603753 +Pt 5.65297556 6.54072489 12.57959163 +Pt 8.50746837 6.52392245 12.5645621 +Pt -0.07813056 -0.00966912 14.95958633 +Pt 2.86476973 -0.02857075 14.85553691 +Pt 5.59831742 -0.00382222 14.9329732 +Pt 1.36861473 2.5124182 14.96719216 +Pt 4.1677189 2.47006927 14.90592296 +Pt 6.91674466 2.53169541 15.10170144 +Pt 2.78763177 4.91749848 14.94309896 +Pt 5.6006662 4.94585761 14.9090102 +Pt 8.45258286 4.94372143 14.93756932 +O 6.35586903 2.63957521 17.89912911 +C 7.19723379 2.27081486 16.96588648 +H 8.42039523 1.63228511 16.99124594 +H 6.69394228 2.4011899 18.78286082 +O 9.37841559 1.11556308 16.46904583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2458, +label = "C=CC[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.435e-06,'m^2/(molecule*s)'), n=0.717372, Ea=(170.021,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0389, dn = +|- 0.00491634, dEa = +|- 0.030963 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {15,D} +12 C u0 p0 c0 {10,D} {11,S} {14,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,D} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 *4 C u0 p0 c0 {12,S} {15,T} +14 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00605723 1.64257938 12.59231988 +Pt 2.79792962 1.63557489 12.63650574 +Pt 5.62376996 1.60365139 12.57065678 +Pt 1.40714909 4.08701451 12.62947925 +Pt 4.24788092 4.09579296 12.57503878 +Pt 7.09189176 4.12373365 12.59499982 +Pt 2.80868753 6.56093795 12.6110048 +Pt 5.66473633 6.54934282 12.59631888 +Pt 8.51404265 6.51408593 12.72652826 +Pt 0.01746999 0.01495101 14.91476356 +Pt 2.85116986 -0.0044667 14.95880659 +Pt 5.6888917 0.04246449 15.16070274 +Pt 1.44607674 2.43418543 15.07592509 +Pt 4.23452066 2.47530283 14.89289351 +Pt 6.9999529 2.45338716 14.77783269 +Pt 2.88597735 4.95322009 14.88578631 +Pt 5.66758401 4.92836138 14.91797606 +Pt 8.49669037 4.8772813 15.16851198 +C 7.06101498 0.84747628 17.76186532 +C 7.40843953 2.18090559 18.13445842 +C 5.76734097 0.42513638 17.34333198 +H 7.81796886 0.07701214 17.89582673 +H 8.11452976 2.25356118 18.96054409 +H 6.58553667 2.89125951 18.20667751 +H 5.49714131 -0.58069055 17.65014408 +H 4.9698996 1.15080579 17.48671282 +O 0.96858615 4.50387247 18.73356957 +C 1.4544182 4.07992367 17.69630473 +C 0.66441322 3.553341 16.53956948 +H 2.5560063 4.0371159 17.5443426 +H -0.33311975 2.7615182 17.25479105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2459, +label = "[Pt]=CCC=[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.01344e-08,'m^2/(molecule*s)'), n=0.489227, Ea=(59.4779,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01399, dn = +|- 0.00178984, dEa = +|- 0.0112724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +9 *4 O u0 p2 c0 {10,S} {11,S} +10 *3 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01521814 1.62620713 12.64117156 +Pt 2.8323318 1.63941339 12.58824477 +Pt 5.68865862 1.6274233 12.64748142 +Pt 1.4067227 4.05048987 12.61656906 +Pt 4.26581643 4.08289217 12.56543015 +Pt 7.09044836 4.08381286 12.59043098 +Pt 2.83024515 6.53923936 12.63533944 +Pt 5.65590455 6.5710348 12.61712754 +Pt 8.5147956 6.57849769 12.65897954 +Pt -0.09648256 -0.17211498 15.01177603 +Pt 2.94989896 -0.03798019 14.94554127 +Pt 5.67596018 -0.02871827 15.20318376 +Pt 1.41835693 2.52218783 14.93604219 +Pt 4.26075991 2.43976919 14.89838546 +Pt 7.0349525 2.5327463 15.0169543 +Pt 2.83096525 4.81068621 14.85850804 +Pt 5.68292951 4.9089636 14.87369772 +Pt 8.51973231 4.93094754 14.92295072 +C 7.51173017 1.12057556 17.47920573 +C 7.24564913 2.39693788 16.92582854 +C 7.12770517 -0.07540707 16.66368706 +H 7.45135371 1.01811183 18.56650653 +H 8.78273169 1.12129079 17.17541696 +H 7.26210987 3.28245575 17.56020286 +H 7.09996577 -0.9960822 17.24750325 +O 1.31423914 0.89986642 16.25253438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2460, +label = "[Pt]=CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]=CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.07218e-12,'m^2/(molecule*s)'), n=1.66687, Ea=(115.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03405, dn = +|- 0.00431403, dEa = +|- 0.0271697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {14,D} +9 C u0 p0 c0 {7,S} {13,S} {15,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} +15 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,D} +10 *4 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 X u0 p0 c0 {9,D} +15 *5 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02653569 1.60736289 12.54252962 +Pt 2.85933693 1.65369944 12.61512355 +Pt 5.63277559 1.61905313 12.59911213 +Pt 1.38259185 4.09226254 12.6372954 +Pt 4.24361439 4.08400586 12.66333836 +Pt 7.05853445 4.08279859 12.62615628 +Pt 2.82939414 6.52216935 12.60191525 +Pt 5.66878373 6.50528998 12.62776726 +Pt 8.4897257 6.50300478 12.62867755 +Pt 0.00294757 -0.02428572 14.92777133 +Pt 2.85443867 0.05397372 14.88947518 +Pt 5.64246926 -0.05163215 14.93507591 +Pt 1.43224503 2.4044437 14.91897062 +Pt 4.35902687 2.41032472 15.14311335 +Pt 7.14798383 2.30024104 14.79951065 +Pt 2.70929516 4.88942425 14.92500841 +Pt 5.60555385 4.98428341 15.12192773 +Pt 8.40949421 4.79063115 15.12991615 +C 6.42477312 3.63272079 17.35897611 +C 5.1263924 3.58520063 16.57237082 +C 7.0685921 4.83786327 16.65109865 +H 6.23894555 3.85613546 18.41791331 +H 7.01694145 2.7065624 17.31083382 +H 3.96495884 4.0463303 17.20060765 +H 7.18523541 5.72194143 17.278954 +O 3.95830721 5.60929361 19.07588098 +O 2.88229932 4.49033668 17.47149284 +O 1.78266785 6.11729617 18.58894225 +C 2.77907996 5.44734242 18.37897434 +H 3.7964821 6.31401937 19.72279316 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2461, +label = "CC(O)=[Pt] + ON=[Pt] <=> CC(O)[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76143e-10,'m^2/(molecule*s)'), n=1.25298, Ea=(102.596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05729, dn = +|- 0.00717699, dEa = +|- 0.0452005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01053421 1.65981042 12.6384299 +Pt 2.83093755 1.65099092 12.5737974 +Pt 5.67435573 1.65728814 12.63476896 +Pt 1.43733837 4.11453594 12.62476866 +Pt 4.22907576 4.11625311 12.62294944 +Pt 7.08008005 4.05250371 12.63468029 +Pt 2.83398523 6.53966771 12.61555851 +Pt 5.66731065 6.5535242 12.58435629 +Pt 8.49503865 6.55165122 12.58634909 +Pt 0.08873695 0.01892714 14.91677144 +Pt 2.83767726 0.03248257 14.90014002 +Pt 5.58584933 0.01890723 14.92037511 +Pt 1.44377278 2.49943171 14.90748522 +Pt 4.22364791 2.49660291 14.89843252 +Pt 7.07809807 2.53842625 15.22287238 +Pt 2.83536903 4.85317208 15.22178869 +Pt 5.68758686 4.92679351 14.9073356 +Pt 8.47943998 4.92317061 14.91290779 +O 8.25779665 2.84901414 17.82354169 +C 5.86417642 2.89638091 18.03801099 +C 7.07799116 2.47032051 17.2483962 +H 4.94990818 2.45501095 17.64205188 +H 5.97353459 2.60365218 19.09044419 +H 5.75682551 3.9897815 17.99114752 +H 8.10704266 3.42317435 18.59808457 +O 11.33955114 7.13335136 17.40302007 +N 11.33359329 6.74086333 16.13401591 +H 11.35257395 8.25443932 17.33000876 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2462, +label = "CN=[Pt] + OC=[Pt] <=> CN=CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.05119e-11,'m^2/(molecule*s)'), n=1.00758, Ea=(121.155,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01317, dn = +|- 0.00168568, dEa = +|- 0.0106164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {5,S} {10,S} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00819072 1.64156625 12.59788737 +Pt 2.8626876 1.6140697 12.55133324 +Pt 5.70965574 1.64502462 12.66546094 +Pt 1.40462333 4.09415581 12.59351835 +Pt 4.26054239 4.08509484 12.61935971 +Pt 7.06257225 4.09983411 12.65084884 +Pt 2.83582923 6.54072544 12.59410027 +Pt 5.66825563 6.52192705 12.62899014 +Pt 8.5132641 6.49789928 12.66489709 +Pt -0.0223547 0.04165764 14.9161808 +Pt 2.84458798 0.02677514 14.92868877 +Pt 5.66585601 0.00817973 14.95554592 +Pt 1.50647274 2.41142442 14.83731979 +Pt 4.23330351 2.43396363 14.94323865 +Pt 7.06538641 2.44162843 15.07480018 +Pt 2.79167643 4.91908547 14.89951133 +Pt 5.5736901 4.96784419 15.05732857 +Pt 8.51045159 4.93371605 15.07946874 +N 7.95695424 3.59054285 16.45754816 +C 8.66094346 3.16173999 17.66043433 +H 9.41304753 2.38253318 17.47941739 +H 9.15245617 4.02777985 18.11480443 +H 7.9182182 2.76261647 18.3630775 +O 4.91509777 4.04499907 17.72227729 +C 5.55640166 4.90028877 16.97109738 +H 6.11694582 5.61050028 17.58360768 +H 4.43642729 3.3952722 17.1314401 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2463, +label = "OC#[Pt] + O[Pt] <=> C$[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37499e-14,'m^2/(molecule*s)'), n=2.40949, Ea=(309.07,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05307, dn = +|- 0.00666178, dEa = +|- 0.0419557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *3 O u0 p2 c0 {5,S} {6,S} +5 *4 C u0 p0 c0 {4,S} {7,T} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,Q} +7 *5 X u0 p0 c0 {6,Q} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01654049 1.63827073 12.60673265 +Pt 2.83205452 1.63942945 12.60800689 +Pt 5.65450544 1.62769966 12.65059418 +Pt 1.40706756 4.0847596 12.58008088 +Pt 4.25084057 4.08173984 12.61612816 +Pt 7.05768933 4.08126756 12.61573596 +Pt 2.80978919 6.545302 12.61628052 +Pt 5.65347738 6.51698075 12.6043814 +Pt 8.50069124 6.54656008 12.62122174 +Pt -0.00148952 0.00563724 14.91314079 +Pt 2.78489936 0.00947718 14.90813327 +Pt 5.63641298 -0.01974179 15.00946078 +Pt 1.39566844 2.46723555 14.92028683 +Pt 4.10367147 2.41167053 15.02387999 +Pt 7.18039162 2.40675959 15.02058727 +Pt 2.79200999 4.90970431 14.89398912 +Pt 5.64356993 5.03792016 15.07973164 +Pt 8.4924579 4.90417064 14.89427024 +O 5.88514878 1.80271948 18.13861908 +C 5.64481369 3.2555453 15.75960153 +H 4.97049665 1.76905981 18.47062358 +O 5.53904779 0.0426372 17.03661812 +H 6.42730096 -0.11909685 17.40181272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2464, +label = "NN[Pt] + O=CC=[Pt] <=> NN=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.10733e-13,'m^2/(molecule*s)'), n=1.78999, Ea=(96.5852,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02112, dn = +|- 0.00269252, dEa = +|- 0.0169574 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02654064 1.63202232 12.68227435 +Pt 2.8311712 1.63234211 12.57581714 +Pt 5.68370685 1.62480303 12.68408627 +Pt 1.41483457 4.08075295 12.57249226 +Pt 4.25305852 4.07787221 12.57358391 +Pt 7.06778421 4.07374562 12.59332375 +Pt 2.83475993 6.54148814 12.62073183 +Pt 5.63336147 6.56236845 12.61989333 +Pt 8.50762525 6.56212966 12.59228577 +Pt 0.01379386 -0.0214748 15.09669707 +Pt 2.82870813 -0.00155176 14.91957861 +Pt 5.63842192 -0.03120394 14.99755374 +Pt 1.46953262 2.45615934 14.90609149 +Pt 4.22205623 2.45979884 14.91373133 +Pt 7.11157247 2.48570482 15.04422897 +Pt 2.8405078 4.86940684 14.87845553 +Pt 5.65441383 4.92598669 14.89469803 +Pt 8.4990184 4.91355459 14.86506418 +N 7.7504998 3.45356777 17.70613639 +N 7.25292721 2.46505137 17.01683957 +H 8.16396402 3.24982071 18.61196629 +H 7.94972182 4.34958114 17.24623929 +H 7.72323287 1.32373871 17.29799309 +O -2.69872243 -0.35490522 17.18207856 +C -1.53340524 -0.44371096 17.69126881 +C -0.3124787 -0.01682348 17.11432747 +H -1.51675078 -0.74907556 18.74988026 +H 0.57394797 -0.2109163 17.71780437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2465, +label = "OCC[Pt] + [Pt] <=> CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.99076e-05,'m^2/(molecule*s)'), n=-2.21572, Ea=(80.9838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01528, dn = +|- 0.00195389, dEa = +|- 0.0123055 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01429754 1.65818474 12.62177246 +Pt 2.82470657 1.65010913 12.58429939 +Pt 5.66655714 1.65893378 12.62236461 +Pt 1.40795034 4.10861987 12.59606062 +Pt 4.23862761 4.10760138 12.59548403 +Pt 7.06622135 4.07016177 12.66272859 +Pt 2.8271184 6.56184497 12.60093391 +Pt 5.65234647 6.55849604 12.59516254 +Pt 8.4797048 6.55256378 12.58317308 +Pt -0.00208714 0.03986076 14.95278012 +Pt 2.81577865 0.0509349 14.93146767 +Pt 5.62167682 0.02417004 14.90414826 +Pt 1.43822506 2.50905614 14.91142733 +Pt 4.21392731 2.50066072 14.91030168 +Pt 7.06571177 2.53816589 15.09451275 +Pt 2.81829983 4.95447633 14.92952393 +Pt 5.63150769 4.98032089 14.92274853 +Pt 8.49254283 4.97843771 14.92442544 +O 6.94112325 1.69967455 19.64799193 +C 7.31997878 1.30706544 18.32256264 +C 7.02794129 2.47860442 17.37134651 +H 6.70122118 0.44132279 18.08050306 +H 8.37374539 1.00889895 18.28092333 +H 5.97997522 2.75659428 17.45358328 +H 7.68940509 3.32164075 17.56445987 +H 7.59833776 2.32155265 19.99071572 +H 7.59062183 1.51343818 16.27146689 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2466, +label = "O=C(O)[Pt] + C=C=[Pt] <=> O=C=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22416e-12,'m^2/(molecule*s)'), n=1.15212, Ea=(173.481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03378, dn = +|- 0.00428002, dEa = +|- 0.0269555 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 *3 C u0 p0 c0 {8,D} {10,D} +10 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01876741 1.65272916 12.63506584 +Pt 2.83108376 1.63877009 12.57144927 +Pt 5.68181166 1.6588972 12.61271116 +Pt 1.39675096 4.1010901 12.6359567 +Pt 4.24815193 4.09343605 12.58136437 +Pt 7.09686947 4.08263565 12.67550525 +Pt 2.83412672 6.54291957 12.58573791 +Pt 5.66132189 6.54178415 12.58275546 +Pt 8.48878557 6.51361095 12.62134947 +Pt 0.01613372 -0.00427606 14.91500307 +Pt 2.82662928 0.0282236 14.90580887 +Pt 5.67045299 0.02168401 14.8705713 +Pt 1.45880972 2.43930202 14.90552222 +Pt 4.2367604 2.46272486 14.90540173 +Pt 7.09221441 2.45479612 15.12349398 +Pt 2.8580892 4.91369687 14.91074042 +Pt 5.64161134 4.92546595 14.90933893 +Pt 8.50819971 4.92453899 15.12811094 +O 8.0646115 3.32442922 17.71171476 +O 6.39520767 1.80518092 17.87776197 +C 7.05423425 2.42614265 17.08736644 +H 7.85595238 3.34070168 18.66833493 +C 8.74975109 5.74602184 18.11284231 +C 8.53817983 5.02082857 17.03232832 +H 9.07189535 6.77206449 17.95859831 +H 8.64552002 5.39953985 19.13206702 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2467, +label = "CCC[Pt] + CCO[Pt] <=> CCC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69118e-18,'m^2/(molecule*s)'), n=1.67736, Ea=(65.1851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02203, dn = +|- 0.00280747, dEa = +|- 0.0176814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00679647 1.61718499 12.61919137 +Pt 2.83478832 1.64189944 12.57961166 +Pt 5.66714296 1.646754 12.58312507 +Pt 1.41196438 4.08726457 12.5687202 +Pt 4.26347973 4.10308806 12.61873797 +Pt 7.05624066 4.11663553 12.63231651 +Pt 2.83806971 6.54926935 12.59855256 +Pt 5.6517258 6.52778271 12.66667432 +Pt 8.49310338 6.54588606 12.5774825 +Pt -0.00440404 0.06471061 14.97836241 +Pt 2.86695498 0.03755259 14.90326512 +Pt 5.6550329 0.02172206 14.89070627 +Pt 1.45291099 2.48885025 14.91897915 +Pt 4.25778637 2.46193353 14.91077832 +Pt 7.09516078 2.48402553 14.89439298 +Pt 2.83822777 4.90184257 14.87989698 +Pt 5.75185856 4.89738472 15.13683391 +Pt 8.5502583 4.92227314 14.90934011 +C 6.90957315 5.19104956 17.9819078 +C 6.64326227 5.08278472 19.49336812 +C 5.68398452 4.90652775 17.14757731 +H 7.32616808 6.17554673 17.73855976 +H 7.69487736 4.46605694 17.70686722 +H 6.22044128 4.10884129 19.74959214 +H 5.94427721 5.8482171 19.83546983 +H 7.57416783 5.20858299 20.05200148 +H 5.09036327 4.07095455 17.53776916 +H 4.86412823 6.05324035 17.18958654 +O -0.08302093 -0.3585202 17.10929181 +C -8.45e-06 0.63625095 18.15809385 +C -1.37951901 1.19237489 18.47616894 +H 0.41198838 0.12859226 19.03529573 +H 0.69764761 1.42723326 17.85910287 +H -1.78852568 1.73666491 17.62112151 +H -2.06801472 0.38303196 18.73131037 +H -1.31107773 1.8783935 19.32485608 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2468, +label = "OC#[Pt] + N#[Pt] <=> N=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.44029e-10,'m^2/(molecule*s)'), n=1.33063, Ea=(70.5815,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03512, dn = +|- 0.00444652, dEa = +|- 0.0280041 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 *4 N u0 p1 c0 {6,T} +6 *6 X u0 p0 c0 {5,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 N u0 p1 c0 {5,S} {6,D} +5 *3 H u0 p0 c0 {4,S} +6 *6 X u0 p0 c0 {4,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03756936 1.61936447 12.59762661 +Pt 2.86743622 1.63937244 12.60740055 +Pt 5.67383982 1.63936443 12.59695363 +Pt 1.43854971 4.09783411 12.58032951 +Pt 4.27901985 4.10005183 12.63293252 +Pt 7.08723769 4.10836234 12.62329201 +Pt 2.85465545 6.55605963 12.63065334 +Pt 5.64535619 6.52090585 12.70723582 +Pt 8.52452412 6.56209723 12.6228323 +Pt 0.0834647 -0.00422031 15.15703204 +Pt 2.844774 -0.00414822 14.93464293 +Pt 5.63314772 -0.02108437 15.04734277 +Pt 1.48260374 2.48207385 14.89261491 +Pt 4.24163053 2.46586592 15.02223723 +Pt 7.16621964 2.51412686 14.87457398 +Pt 2.84381533 4.90978555 14.91656901 +Pt 5.69283483 4.94266277 15.24629418 +Pt 8.55397441 4.94328909 14.90136906 +O 5.94728014 2.71125141 17.4132621 +C 5.7024306 3.18862714 16.25291333 +H 6.5080445 1.7079309 17.14691285 +N 7.04728587 0.86407965 16.1327169 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2469, +label = "CCC=[Pt] + ON[Pt] <=> CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.15137e-19,'m^2/(molecule*s)'), n=2.60248, Ea=(38.332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03869, dn = +|- 0.00489013, dEa = +|- 0.0307979 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04984132 1.63699543 12.61638529 +Pt 2.82698032 1.64745517 12.65489544 +Pt 5.63280227 1.61893383 12.64135289 +Pt 1.38002918 4.07685939 12.58490125 +Pt 4.21925446 4.08359912 12.59757136 +Pt 7.04085241 4.08410573 12.59889889 +Pt 2.77853692 6.54691047 12.62313787 +Pt 5.62202583 6.52148417 12.60363429 +Pt 8.47071155 6.54741164 12.62809077 +Pt -0.07232843 -0.00237181 14.92242547 +Pt 2.71260758 -0.03387782 14.9254462 +Pt 5.57885945 -0.04983682 15.10192537 +Pt 1.30402145 2.44203986 14.93614256 +Pt 4.08921339 2.40508358 15.00295495 +Pt 7.02058472 2.43951462 15.01365401 +Pt 2.72209894 4.89942892 14.89138425 +Pt 5.56641139 4.93521609 15.01286309 +Pt 8.43158426 4.89540985 14.90344322 +C 6.03305304 3.51616349 17.72242321 +C 4.98247825 4.29815259 18.52728538 +C 5.69328747 3.34521899 16.24925768 +H 6.99965878 4.02858887 17.76666305 +H 6.17115445 2.51716049 18.15323739 +H 4.01202227 3.79311078 18.49404282 +H 4.85825911 5.31242453 18.14352273 +H 5.29513116 4.35118031 19.57215417 +H 4.49629156 2.66017538 16.57820196 +O 6.473092 -0.80879754 17.78866944 +N 5.45115849 -0.04021131 17.16271654 +H 4.58075622 -0.55715441 17.34627352 +H 6.25915203 -1.75722282 17.67173666 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2470, +label = "[Pt]CCC#[Pt] + CN[Pt] <=> [Pt]=CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.42311e-08,'m^2/(molecule*s)'), n=0.687458, Ea=(111.27,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01846, dn = +|- 0.00235619, dEa = +|- 0.0148392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04509176 1.66133542 12.64211718 +Pt 2.86072648 1.62130235 12.69279343 +Pt 5.67315434 1.67757169 12.67957013 +Pt 1.40620532 4.07933606 12.58414332 +Pt 4.23423809 4.06888007 12.60785103 +Pt 7.0682971 4.09941406 12.5924463 +Pt 2.82440108 6.54936379 12.57798794 +Pt 5.6602812 6.58500496 12.60169599 +Pt 8.48637702 6.57399483 12.61155502 +Pt -0.05307195 0.03116549 14.94025071 +Pt 2.7874699 -0.0661337 15.21732511 +Pt 5.69307088 0.03629611 14.91446513 +Pt 1.40012356 2.41973007 14.91206967 +Pt 4.15485483 2.39680459 15.08549701 +Pt 7.11926779 2.51764818 15.15224905 +Pt 2.80520684 4.92627926 14.88430171 +Pt 5.55757256 4.92658129 14.8810095 +Pt 8.56150685 4.92423182 14.90669124 +C 7.06916871 4.70035174 17.41492384 +C 7.01289789 3.17588857 17.09027588 +C 7.04735859 5.4465894 16.10298916 +H 6.20910056 4.99298849 18.03679754 +H 7.97550994 4.94721972 17.98572891 +H 7.67882068 2.60459977 17.74601916 +H 5.68915483 2.78385195 17.22111555 +N 4.47055454 2.40687797 17.16371174 +C 3.54200393 3.11101444 18.06703928 +H 3.86931205 2.9843687 19.10523018 +H 3.52170791 4.17108139 17.81410582 +H 2.5281829 2.71287982 17.9637906 +H 4.52024023 1.42309417 17.43789133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2471, +label = "O=CC[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.18458e-12,'m^2/(molecule*s)'), n=1.30997, Ea=(96.1013,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00829, dn = +|- 0.00106364, dEa = +|- 0.00669879 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00448975 1.61352667 12.62640137 +Pt 2.82895811 1.64038429 12.58325084 +Pt 5.66329367 1.64634345 12.58574938 +Pt 1.41330174 4.09403281 12.57346881 +Pt 4.2619169 4.10481765 12.62732097 +Pt 7.05801468 4.11165216 12.6180582 +Pt 2.8438686 6.55501913 12.61931165 +Pt 5.63235102 6.53354211 12.69340047 +Pt 8.48680689 6.54763114 12.57653513 +Pt -0.00393908 0.05413093 15.12054268 +Pt 2.84494035 0.02507063 14.90714258 +Pt 5.6273414 0.01628741 14.8925695 +Pt 1.436747 2.50384507 14.91176359 +Pt 4.23467101 2.46130846 14.90784655 +Pt 7.07626336 2.48841265 14.89291117 +Pt 2.81362298 4.92351349 14.89525412 +Pt 5.6707986 4.89572429 15.13785957 +Pt 8.50620487 4.92573933 14.90954181 +O 3.64639585 4.32159177 18.26781013 +C 5.81302567 4.77246266 17.244778 +C 4.47163166 5.05998886 17.79339697 +H 6.52059855 5.55531189 17.52239075 +H 6.15149248 3.78333137 17.54917917 +H 4.22371581 6.21060351 17.71297663 +O -1.36142979 1.5985287 18.62390674 +C -1.3606721 0.72707121 17.7649937 +C -0.10454464 0.38720325 17.03603673 +H -2.27530276 0.16362261 17.48905954 +H 0.79939928 0.72655445 17.55066898 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2472, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23525e-08,'m^2/(molecule*s)'), n=0.143246, Ea=(162.491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02084, dn = +|- 0.00265703, dEa = +|- 0.0167339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02463318 1.63616774 12.6293995 +Pt 2.81932787 1.64299183 12.55954152 +Pt 5.67092401 1.63778634 12.62387269 +Pt 1.38366164 4.10877178 12.6592733 +Pt 4.26816777 4.1109507 12.65714963 +Pt 7.07183252 4.06126144 12.63509015 +Pt 2.82484652 6.53072545 12.5936873 +Pt 5.65037177 6.52480801 12.59358298 +Pt 8.48686176 6.52602652 12.59058445 +Pt -0.01270606 -0.04406742 14.92181948 +Pt 2.81095966 0.04184919 14.87332199 +Pt 5.64705595 -0.04480546 14.90865954 +Pt 1.42892256 2.41225781 14.91956015 +Pt 4.19830688 2.41154012 14.90082937 +Pt 7.05651364 2.35806317 15.08940323 +Pt 2.82418059 4.88197584 14.95545466 +Pt 5.60670898 4.8699649 15.03745388 +Pt 8.54096549 4.86890012 15.01955626 +C 6.00283532 2.50264831 17.95914364 +C 7.09511563 2.67953561 16.97216983 +H 6.03345702 3.28555076 18.72627556 +H 5.0100099 2.44970165 17.51248337 +H 6.19550469 1.55020948 18.4787126 +H 8.06925116 2.91971381 17.40005661 +N 7.08985045 5.18128607 16.38199589 +C 7.1263213 5.87983417 17.66475685 +H 7.70699519 6.80642782 17.61355339 +H 6.10771453 6.11506515 17.985916 +H 7.59474691 5.23062883 18.41653976 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2473, +label = "O=C[Pt] + O=[Pt] <=> O=C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.35559e-13,'m^2/(molecule*s)'), n=1.50991, Ea=(48.8544,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01617, dn = +|- 0.00206619, dEa = +|- 0.0130128 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 *1 O u0 p2 c0 {6,D} +6 *2 X u0 p0 c0 {5,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,D} +5 *3 C u0 p0 c0 {4,D} {6,D} +6 *5 X u0 p0 c0 {5,D} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0153473 1.63563796 12.61687312 +Pt 2.8303114 1.64788124 12.57440274 +Pt 5.67601062 1.63588912 12.61685638 +Pt 1.39085328 4.10340053 12.64651878 +Pt 4.26967396 4.10348454 12.64688894 +Pt 7.07677836 4.06491563 12.61169401 +Pt 2.83038191 6.53170729 12.58995542 +Pt 5.66288668 6.53380932 12.58598424 +Pt 8.49147206 6.53404238 12.58559159 +Pt 0.00248691 -0.04536431 14.90831965 +Pt 2.82940853 0.05177782 14.87648773 +Pt 5.65640134 -0.04464163 14.90789936 +Pt 1.43074813 2.41084403 14.93368575 +Pt 4.22830802 2.41099819 14.93327233 +Pt 7.07690906 2.32597692 15.07950356 +Pt 2.82928427 4.87411184 14.93200518 +Pt 5.60925225 4.8400694 14.95187772 +Pt 8.54247024 4.8404768 14.95088659 +O 7.07728309 1.92807431 18.00514284 +C 7.0771868 2.66897536 17.08924109 +H 7.07679823 3.92652889 17.02088079 +O 7.07661905 5.1592136 16.39421584 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2474, +label = "CC(C)[Pt] + O=C(O)O[Pt] <=> CC(C)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.66873e-19,'m^2/(molecule*s)'), n=2.75906, Ea=(114.035,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03847, dn = +|- 0.00486282, dEa = +|- 0.0306259 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0158218 1.64243537 12.65242915 +Pt 2.84136943 1.63740836 12.57622317 +Pt 5.69161669 1.64853908 12.62807029 +Pt 1.4225455 4.08945353 12.58031462 +Pt 4.25828679 4.09132861 12.58705225 +Pt 7.09117615 4.05266158 12.64913879 +Pt 2.84382321 6.54475987 12.5940492 +Pt 5.66434064 6.54474752 12.5954369 +Pt 8.49730647 6.53857426 12.57191691 +Pt 0.04908885 -0.02078267 14.92431722 +Pt 2.87817188 0.02385034 14.91072952 +Pt 5.6755798 0.01689074 14.88924071 +Pt 1.46073072 2.46962885 14.89597212 +Pt 4.26071993 2.46318165 14.90010893 +Pt 7.11084673 2.53495701 15.23515865 +Pt 2.84875446 4.90103359 14.9028317 +Pt 5.69507243 4.91161663 14.9088779 +Pt 8.53561878 4.95222097 14.90832679 +C 8.03298614 3.51663607 17.97077173 +C 5.8052319 2.3482873 17.97396992 +C 7.11978014 2.54794607 17.26215049 +H 8.05345973 3.28930635 19.04327693 +H 7.63128609 4.53526457 17.87018033 +H 9.05517495 3.50551409 17.59150743 +H 5.18777623 1.56860138 17.52728144 +H 5.99694814 2.08263736 19.02242964 +H 5.23624987 3.28907207 17.98220264 +H 7.79581234 1.27346732 17.28043243 +O 0.54613317 0.59450127 19.32770424 +O -0.19839883 0.19608688 17.26607715 +O 1.27965673 -1.24497629 18.19057913 +C 0.59899253 -0.23741787 18.24239639 +H 1.14267412 0.21306761 19.99114747 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2475, +label = "CN[Pt] + vacantX <=> C=N + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17127e-08,'m^2/(molecule*s)'), n=0.819339, Ea=(48.2085,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04621, dn = +|- 0.00582049, dEa = +|- 0.0366573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *3 N u0 p1 c0 {4,D} {7,S} +4 *4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01715429 1.63481196 12.61526867 +Pt 2.81716815 1.62677852 12.5682513 +Pt 5.66664458 1.63193777 12.61259316 +Pt 1.41542683 4.0780542 12.58096471 +Pt 4.26099499 4.09459075 12.63320589 +Pt 7.06020808 4.07838237 12.63358796 +Pt 2.82789266 6.53410831 12.59967614 +Pt 5.65418933 6.51546015 12.6283796 +Pt 8.4897531 6.53612098 12.5855579 +Pt -0.0118047 -0.00755472 14.92871279 +Pt 2.82771468 -0.00632517 14.9137527 +Pt 5.64767119 -0.0255409 14.92546723 +Pt 1.41347118 2.43319868 14.92642388 +Pt 4.1978341 2.40448059 14.88019256 +Pt 7.08600287 2.40862394 15.0209104 +Pt 2.8026364 4.88781078 14.92064677 +Pt 5.64377096 4.87915987 15.05597534 +Pt 8.51815774 4.89616979 14.89204598 +N 5.93822573 4.68768283 17.0797664 +C 6.07834911 3.45394994 17.59873056 +H 6.94546979 2.65285845 16.68891857 +H 5.23589955 2.77752207 17.49423188 +H 6.67138382 3.3523617 18.50870251 +H 6.63998339 5.34542899 17.40928063 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2476, +label = "O=CC=[Pt] + C=[Pt] <=> C#[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.37837e-08,'m^2/(molecule*s)'), n=0.771515, Ea=(150.736,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03105, dn = +|- 0.00394017, dEa = +|- 0.0248151 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 *4 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01516595 1.64284699 12.63837238 +Pt 2.84109713 1.62879019 12.57174394 +Pt 5.67035015 1.62684547 12.61653365 +Pt 1.41621601 4.0962836 12.60214467 +Pt 4.25799526 4.09192127 12.57747134 +Pt 7.08931739 4.10502337 12.592689 +Pt 2.84003626 6.55511005 12.62269621 +Pt 5.65442179 6.57755619 12.63309732 +Pt 8.53045324 6.53341623 12.70709988 +Pt 0.0580921 -0.00333358 15.07915821 +Pt 2.8587374 0.03907514 14.96921975 +Pt 5.72248298 0.0307295 15.11951607 +Pt 1.45744134 2.44241099 14.87751413 +Pt 4.24305326 2.46085347 14.89418257 +Pt 7.05775737 2.59380592 14.94192003 +Pt 2.87203725 4.87232896 14.89802907 +Pt 5.67897979 4.96136673 14.90534887 +Pt 8.54296921 4.96720912 15.02480572 +O 8.56467205 4.35982027 17.26849834 +C 7.80395994 3.47157149 17.72370608 +C 6.96905977 2.56520491 16.96404736 +H 7.76563089 3.38357005 18.82208206 +H 5.98418649 2.43419234 17.42074131 +C -1.32529059 -0.03754235 16.51265392 +H -1.37788459 -0.76126303 17.33594957 +H -1.21728341 1.20665163 17.04901859 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2477, +label = "CO[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5749e-12,'m^2/(molecule*s)'), n=1.6884, Ea=(49.7811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03661, dn = +|- 0.00463248, dEa = +|- 0.0291752 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *4 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00228613 1.64383798 12.62437879 +Pt 2.82709897 1.64817818 12.60012753 +Pt 5.67862273 1.65375734 12.62262311 +Pt 1.42556636 4.0798006 12.6226909 +Pt 4.24569672 4.09903562 12.59589614 +Pt 7.07806988 4.07924094 12.6251863 +Pt 2.85361044 6.55212186 12.62490863 +Pt 5.656534 6.55114552 12.60516868 +Pt 8.49293165 6.54978192 12.57944127 +Pt 0.0118929 -0.00095521 15.04185196 +Pt 2.8850756 -0.01975693 14.91281357 +Pt 5.66336595 -0.00439813 14.91122837 +Pt 1.43903157 2.49093785 15.01350035 +Pt 4.22797533 2.47828591 14.91078643 +Pt 7.00719795 2.50530517 14.99011961 +Pt 2.83770778 4.92664903 14.94679793 +Pt 5.6488835 4.93268459 14.92129811 +Pt 8.51597522 4.93539214 14.91428564 +O 7.39530203 2.45467193 17.07787466 +C 6.41229188 1.95622376 17.99952665 +H 6.84578165 2.02279288 19.00257731 +H 5.51272305 2.57368539 17.95208023 +H 6.14095038 0.91611281 17.78327127 +O 2.82868162 1.29683628 18.01308317 +C 1.95034723 0.60941679 17.49857961 +C 1.02184369 1.10060061 16.44374261 +H 1.70664636 -0.40124269 17.88621365 +H 0.00014034 1.71291191 16.96715462 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2478, +label = "[Pt]CCC=[Pt] + CC(O)=[Pt] <=> [Pt]CCC[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.79689e-07,'m^2/(molecule*s)'), n=-0.503562, Ea=(144.785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0207, dn = +|- 0.00263908, dEa = +|- 0.0166209 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {16,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 X u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {17,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {18,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {9,S} +18 X u0 p0 c0 {10,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03508786 1.61680429 12.64162025 +Pt 2.81020381 1.61422782 12.61224068 +Pt 5.66275924 1.63758617 12.61522531 +Pt 1.3901008 4.08089486 12.56765854 +Pt 4.23105106 4.08870173 12.57062591 +Pt 7.05629163 4.05753839 12.61160516 +Pt 2.8343161 6.5418304 12.61364223 +Pt 5.64532747 6.56983913 12.68452092 +Pt 8.43022594 6.53479557 12.61455009 +Pt -0.1244615 -0.05814892 15.09024154 +Pt 2.81573951 -0.00804499 15.13913917 +Pt 5.58477777 -0.03914845 14.85535087 +Pt 1.36602597 2.44181495 14.88278145 +Pt 4.21772531 2.46160481 14.876402 +Pt 7.03632862 2.43780939 15.1178604 +Pt 2.76522501 4.84034302 14.89578447 +Pt 5.61909318 4.87109027 14.88838169 +Pt 8.45404196 4.86147217 14.91187371 +C 7.10764906 0.88908022 17.72247002 +C 7.22360105 2.31646721 17.20008994 +C 7.94127675 -0.16791874 17.04265622 +H 7.33509492 0.87681718 18.80598611 +H 6.06019802 0.56040671 17.64959817 +H 8.19875145 2.75283379 17.43302539 +H 6.43740691 2.94991746 17.61970672 +H 7.68415837 -1.17546317 17.39234574 +O 3.4532771 1.22728484 17.64052596 +C 1.97191971 -0.60960012 17.9329109 +C 2.81051024 0.17652921 17.08256152 +H 1.8667472 -1.65592438 17.65550566 +H 2.05981924 -0.44000743 19.01059001 +H 0.7882926 -0.21595734 17.54431643 +H 3.31116119 1.23657049 18.60603955 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2479, +label = "OC[Pt] + ON[Pt] <=> ONCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72161e-17,'m^2/(molecule*s)'), n=2.17118, Ea=(87.1977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00366, dn = +|- 0.000470917, dEa = +|- 0.00296582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 N u0 p1 c0 {2,S} {4,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.007984 1.65674006 12.60013329 +Pt 2.84084963 1.6352932 12.64473347 +Pt 5.675694 1.65773179 12.6020416 +Pt 1.42691598 4.1009496 12.58243067 +Pt 4.25388574 4.10348397 12.59481162 +Pt 7.08238678 4.10658085 12.60996769 +Pt 2.83792281 6.55373 12.58548138 +Pt 5.67701522 6.56329308 12.62775533 +Pt 8.48580766 6.57127637 12.6355346 +Pt -0.00426794 0.04630794 14.9154271 +Pt 2.8481326 0.05011479 15.0877052 +Pt 5.69886309 0.04381664 14.91885591 +Pt 1.42782177 2.50513406 14.93319052 +Pt 4.2770951 2.50471319 14.92879701 +Pt 7.1000042 2.49085584 14.96846297 +Pt 2.8500378 4.94332486 14.92777558 +Pt 5.67519278 4.9471433 14.9429455 +Pt 8.5341857 4.92790369 14.9057597 +O 7.19446393 4.10484947 17.85387848 +C 6.03105896 4.67351128 17.86638051 +H 5.89906437 5.45731705 18.59655936 +H 5.19761417 4.24294608 17.31929294 +H 7.26249159 3.45788229 17.07306933 +O 3.85007617 0.06192776 17.87372447 +N 2.66137245 -0.15284509 17.11942075 +H 2.07528233 0.61900127 17.45692215 +H 4.46112282 -0.62171172 17.53848438 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2480, +label = "[Pt]=CCC=[Pt] + O=CC#[Pt] <=> [Pt]CCC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73443e-13,'m^2/(molecule*s)'), n=1.19774, Ea=(54.4289,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02728, dn = +|- 0.00346748, dEa = +|- 0.0218381 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01371149 1.61409098 12.65633313 +Pt 2.84345578 1.62174817 12.59632898 +Pt 5.70001467 1.62001687 12.66214095 +Pt 1.40021793 4.06255591 12.58562174 +Pt 4.26325805 4.07732732 12.56125477 +Pt 7.07106502 4.05343139 12.62150127 +Pt 2.84352632 6.54487952 12.63502427 +Pt 5.64343557 6.55985851 12.66295542 +Pt 8.48396218 6.56623489 12.63751563 +Pt -0.13575995 -0.12121529 15.27323564 +Pt 2.87374383 -0.03694143 15.07021413 +Pt 5.623216 -0.07713194 15.04750963 +Pt 1.43943774 2.48496697 14.91234832 +Pt 4.29252353 2.44393547 14.89270275 +Pt 7.12218368 2.49396792 15.14389523 +Pt 2.83771946 4.80924407 14.83243325 +Pt 5.65768557 4.88284727 14.90515974 +Pt 8.48919689 4.91500233 14.89154627 +C 6.68615699 1.02179556 17.66753262 +C 7.21160444 2.29720306 17.08201083 +C 6.80018046 -0.14671583 16.71000531 +H 7.16977605 0.79285655 18.6293966 +H 5.620581 1.18411633 17.90906668 +H 7.21380159 3.18570441 17.71804836 +H 6.75404046 -1.10893261 17.22216656 +O 1.97421517 1.48808612 18.44539772 +C 1.29070972 1.43187035 17.45431652 +C 1.4296936 0.85260966 16.12537886 +H 0.20927533 1.98593332 17.43647645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2481, +label = "CC(C)=[Pt] + C=[Pt] <=> C[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25052e-07,'m^2/(molecule*s)'), n=0.614625, Ea=(133.434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02278, dn = +|- 0.00290164, dEa = +|- 0.0182744 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02916304 1.64007173 12.6516206 +Pt 2.8014025 1.61647596 12.54724683 +Pt 5.68611509 1.62406465 12.62426294 +Pt 1.43359797 4.08524235 12.57592851 +Pt 4.26111802 4.11454265 12.59448139 +Pt 7.07077006 4.09354026 12.61568476 +Pt 2.8107822 6.55980915 12.6610884 +Pt 5.6559562 6.50304247 12.6479593 +Pt 8.51640777 6.56920368 12.60953635 +Pt 0.05410647 -0.00924552 14.9549052 +Pt 2.83001948 0.000309 14.91366706 +Pt 5.71788985 0.06291612 15.14677888 +Pt 1.43760928 2.4552717 14.91742374 +Pt 4.18479354 2.44404124 14.77405505 +Pt 7.14169347 2.52054926 15.05581319 +Pt 2.87489475 4.91016593 14.93169334 +Pt 5.71543781 4.86426652 15.19187831 +Pt 8.57526769 4.95676317 14.83723747 +C 7.47708666 4.13803823 17.68609888 +C 5.37829382 2.85757954 17.49789515 +C 6.41923928 3.57037546 16.74455211 +H 7.02099187 4.88304386 18.3491778 +H 8.31630274 4.61481068 17.17181708 +H 7.88954892 3.33200612 18.30681034 +H 5.39025868 3.01239915 18.58181135 +H 4.36193532 2.84259741 17.09683111 +H 5.5945498 1.57548893 17.37620212 +C 5.66022952 0.2358739 17.11165459 +H 4.7518321 -0.09768408 17.61689863 +H 6.58591576 0.0328546 17.65436469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2482, +label = "C=C=C=[Pt] + N[Pt] <=> N=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1035e-07,'m^2/(molecule*s)'), n=0.668083, Ea=(204.08,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01143, dn = +|- 0.00146437, dEa = +|- 0.00922256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00627005 1.64252856 12.60318592 +Pt 2.85222223 1.62370044 12.55003718 +Pt 5.67109747 1.63657159 12.59861391 +Pt 1.41308117 4.12080243 12.59514739 +Pt 4.25671041 4.11111887 12.62559645 +Pt 7.05127178 4.08310257 12.65976855 +Pt 2.85062044 6.55846833 12.62623424 +Pt 5.61716356 6.54809458 12.71353636 +Pt 8.47185448 6.49920923 12.61454054 +Pt 0.09536771 0.10311949 15.13614695 +Pt 2.88706389 0.04933247 14.93841456 +Pt 5.62876125 -0.03027339 14.87758467 +Pt 1.54581499 2.50916759 14.82354657 +Pt 4.25415425 2.48021254 14.90633228 +Pt 7.01960196 2.47460631 14.95374232 +Pt 2.86735878 4.95092821 14.94854402 +Pt 5.6362522 5.01471809 15.12881806 +Pt 8.55514764 4.89847235 15.10790807 +C 5.87229767 4.74186557 18.18848628 +C 6.39271856 4.49749701 16.97297903 +C 7.58230533 3.85074524 16.54819211 +H 4.93734606 5.27056613 18.32127565 +H 6.40454368 4.41122665 19.07559398 +N 7.81735352 1.38269507 16.59882624 +H 7.0423991 0.96221645 17.12719737 +H 8.03054195 2.61006242 17.01280615 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2483, +label = "CCC(=O)[Pt] + [Pt] <=> O=C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.44917e-08,'m^2/(molecule*s)'), n=0.494873, Ea=(170.255,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.14023, dn = +|- 0.0169076, dEa = +|- 0.106484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {6,D} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,D} +11 *4 C u0 p0 c0 {10,D} {12,D} +12 *5 X u0 p0 c0 {11,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00426349 1.60725098 12.58553264 +Pt 2.83839269 1.60641237 12.57226782 +Pt 5.66181137 1.60682903 12.58376935 +Pt 1.39492404 4.06925811 12.62913245 +Pt 4.24814725 4.0596203 12.58931803 +Pt 7.08749516 4.07709941 12.66285136 +Pt 2.83404726 6.51246166 12.59511868 +Pt 5.66632371 6.49582668 12.62127873 +Pt 8.49965896 6.47865702 12.65341684 +Pt -0.00753379 -0.02916303 14.92715639 +Pt 2.82102637 -0.0112632 14.90296013 +Pt 5.68092646 -0.02638443 14.92586302 +Pt 1.43121239 2.37839103 14.89590656 +Pt 4.24054694 2.39303009 14.92123662 +Pt 7.06172499 2.37671291 14.90957361 +Pt 2.82515231 4.85921023 14.91101109 +Pt 5.59473367 4.85925965 14.99798251 +Pt 8.48079812 4.85588401 15.16918808 +O 8.81879255 3.83636064 17.97091172 +C 7.01471117 6.21998095 18.3466819 +C 6.05147058 5.3820264 19.08228421 +C 8.53950791 4.44166014 17.01640473 +H 6.68666452 6.87045529 17.54433389 +H 7.9914406 6.41442204 18.7666908 +H 6.42582734 4.36794506 19.27149473 +H 5.89657261 5.80731786 20.08912922 +H 5.08297153 5.32574779 18.58648264 +H 5.34094182 4.57883717 16.50686339 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2484, +label = "O=CC=[Pt] + O=C=[Pt] <=> O=CC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.19257e-08,'m^2/(molecule*s)'), n=0.877291, Ea=(181.956,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04322, dn = +|- 0.00545186, dEa = +|- 0.0343357 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {5,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02926692 1.6517897 12.62725785 +Pt 2.84221666 1.62389099 12.68395265 +Pt 5.65826311 1.64833461 12.62003948 +Pt 1.39099674 4.08845781 12.60410147 +Pt 4.22795403 4.08358234 12.59717639 +Pt 7.06872035 4.0923324 12.60977218 +Pt 2.81956493 6.5445619 12.58509929 +Pt 5.65714751 6.54044189 12.64406448 +Pt 8.47382517 6.55395628 12.61829364 +Pt -0.05474411 0.03880195 14.92301098 +Pt 2.80674391 0.05085037 15.15608718 +Pt 5.66922658 0.01437933 14.91439096 +Pt 1.38439325 2.45310862 14.94078443 +Pt 4.17996357 2.45640971 15.0249701 +Pt 7.087505 2.4373334 15.07639687 +Pt 2.77739887 4.93135487 14.90910283 +Pt 5.56198529 4.93744133 14.97140997 +Pt 8.52333734 4.91598925 14.97539389 +O 5.39843905 1.68682621 18.12697517 +C 5.04386536 2.71429944 17.57913884 +C 5.70569951 3.24811719 16.31528653 +H 4.27780859 3.39239226 17.99635771 +H 6.40058567 4.22242476 17.10217581 +O 6.97146121 5.3140427 17.40687186 +C 7.17605053 5.72983358 16.23124271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2485, +label = "C#[Pt] + vacantX <=> [Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24464e-07,'m^2/(molecule*s)'), n=0.503842, Ea=(127.741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02639, dn = +|- 0.00335633, dEa = +|- 0.0211381 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,T} +3 *2 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 H u0 p0 c0 {4,S} +4 *4 X u0 p0 c0 {3,S} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02084162 1.63641884 12.61891878 +Pt 2.84552658 1.64285145 12.64632031 +Pt 5.65569024 1.64254031 12.62346711 +Pt 1.41136106 4.07853917 12.58566369 +Pt 4.2504204 4.07649842 12.6237703 +Pt 7.06546934 4.07927656 12.61626339 +Pt 2.82578705 6.53494332 12.5849003 +Pt 5.65366792 6.51941362 12.6187153 +Pt 8.48470908 6.53861036 12.58530646 +Pt -0.02308888 -0.01373572 14.93170747 +Pt 2.79879854 -0.03254699 14.92952536 +Pt 5.64366309 -0.04639584 14.89795822 +Pt 1.37159334 2.43945407 14.93004664 +Pt 4.09623165 2.36431829 15.09247372 +Pt 7.14759213 2.3809583 15.03672196 +Pt 2.78198101 4.90978361 14.89887939 +Pt 5.63612082 4.99877662 15.03677868 +Pt 8.50457378 4.90973361 14.89855429 +C 5.68642901 3.28252747 15.86835581 +H 4.49220095 2.59300566 16.66573029 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2486, +label = "CC=[Pt] + NN=[Pt] <=> CC[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09542e-13,'m^2/(molecule*s)'), n=1.47539, Ea=(121.421,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03123, dn = +|- 0.00396152, dEa = +|- 0.0249496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01282436 1.63574409 12.63157636 +Pt 2.83540847 1.61935201 12.60233403 +Pt 5.68934539 1.64166762 12.63162924 +Pt 1.42113989 4.0711355 12.61493843 +Pt 4.25340325 4.08316185 12.5866578 +Pt 7.08313875 4.05616616 12.63726983 +Pt 2.83903465 6.53335086 12.60066224 +Pt 5.67717427 6.53664959 12.6032255 +Pt 8.47163088 6.54642968 12.61613469 +Pt -0.04693162 -0.08637955 14.92025567 +Pt 2.91862584 -0.05863632 15.08468495 +Pt 5.66037809 -0.02907826 14.91148948 +Pt 1.4465628 2.55078457 14.92102945 +Pt 4.27651751 2.45039438 14.89810094 +Pt 7.06481373 2.44441896 15.18505523 +Pt 2.84719424 4.89510778 14.92257131 +Pt 5.67308313 4.86900997 14.91745941 +Pt 8.50474717 4.91460253 14.92134594 +C 6.18452401 1.73530815 18.03938234 +C 7.19510251 2.43598037 17.17617442 +H 5.21759903 2.25679535 17.98988775 +H 6.00643987 0.70107202 17.73552971 +H 6.50757404 1.75293229 19.08852777 +H 7.52436612 3.40097951 17.57857247 +N 1.03417475 1.11433037 17.3880112 +N 1.33264058 0.90701121 16.11242615 +H 0.89291053 0.22536512 17.88197696 +H 0.00371304 1.7257942 17.39217061 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2487, +label = "[Pt]CCC=[Pt] + C=C=[Pt] <=> [Pt]CCC#[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51183e-08,'m^2/(molecule*s)'), n=0.628983, Ea=(150.959,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0186, dn = +|- 0.00237444, dEa = +|- 0.0149542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00943271 1.63696889 12.76345178 +Pt 2.8028729 1.64865121 12.62344711 +Pt 5.69272049 1.63122515 12.62419416 +Pt 1.38883744 4.06339438 12.5798312 +Pt 4.29027757 4.07992668 12.54391754 +Pt 7.1026101 4.07734307 12.63561107 +Pt 2.84043227 6.56733558 12.6071193 +Pt 5.63886615 6.57409974 12.6333652 +Pt 8.49177664 6.55617797 12.64387805 +Pt -0.05116856 -0.03016947 15.21244883 +Pt 2.79910699 0.03639688 14.94779701 +Pt 5.65908556 0.05365783 15.03919805 +Pt 1.41135911 2.46568305 15.20925234 +Pt 4.2640292 2.44154858 14.87057036 +Pt 7.05663469 2.53295772 15.1518245 +Pt 2.89508423 4.82990286 14.75622794 +Pt 5.69325888 4.93552526 14.89773143 +Pt 8.49095933 4.95958765 15.04381809 +C 6.97850731 0.93405036 17.71585471 +C 6.89648292 2.39765652 17.23606199 +C 6.93825764 -0.06291225 16.58829176 +H 7.90554097 0.76695108 18.27970887 +H 6.14633007 0.71900646 18.40212828 +H 7.69816297 3.00582172 17.65362247 +H 5.93137839 2.84116721 17.48168397 +H 6.63923909 -1.29571157 17.1187261 +C 10.39304285 4.7954253 17.46711234 +C 10.02689753 4.29381611 16.17156426 +H 9.58534344 5.05743377 18.15443295 +H 11.24778886 4.31637865 17.94670293 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2488, +label = "[Pt]C=N + O=C=C[Pt] <=> O=C=C=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.33535e-07,'m^2/(molecule*s)'), n=0.582724, Ea=(274.953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02164, dn = +|- 0.00275882, dEa = +|- 0.017375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00033994 1.63651013 12.59691347 +Pt 2.85617082 1.59939341 12.59216332 +Pt 5.69427885 1.6402633 12.63472089 +Pt 1.42776957 4.09668073 12.58632303 +Pt 4.26517591 4.10401574 12.61203908 +Pt 7.0797109 4.08762891 12.59403725 +Pt 2.84289311 6.54126936 12.59093148 +Pt 5.68226687 6.53656271 12.63799495 +Pt 8.50772448 6.51507044 12.66450319 +Pt -0.01350178 0.01245036 14.91607465 +Pt 2.86018211 0.05863888 15.00946509 +Pt 5.69964347 0.00627777 14.93554486 +Pt 1.45738155 2.45281716 14.85958707 +Pt 4.23702528 2.48221074 14.90653454 +Pt 7.06894164 2.45039115 15.00608365 +Pt 2.82091808 4.91705113 14.93890801 +Pt 5.58188182 4.9060444 15.00816858 +Pt 8.51397324 4.88563794 14.96414642 +N 7.56833842 3.8864482 16.58293228 +C 6.40451695 4.58770937 16.88182562 +H 5.77126294 4.14420192 17.65794931 +H 8.11460906 3.48383439 17.34368822 +O 4.25976861 0.72048781 18.85964901 +C 2.94026492 -0.17971837 16.94403023 +C 3.69871759 0.31131913 17.90077638 +H 2.43739703 -1.57571555 17.16137881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2489, +label = "CCC=[Pt] + O=C=[Pt] <=> CCC#[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.63165e-14,'m^2/(molecule*s)'), n=1.77739, Ea=(133.642,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03575, dn = +|- 0.00452586, dEa = +|- 0.0285037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02669072 1.64238216 12.64020451 +Pt 2.83610858 1.64024822 12.58666086 +Pt 5.67494726 1.64327735 12.64082551 +Pt 1.40826684 4.08945019 12.60812951 +Pt 4.2545605 4.05745698 12.66187762 +Pt 7.07274725 4.07304148 12.62006159 +Pt 2.81125122 6.54032549 12.62684302 +Pt 5.64380424 6.51666662 12.60652783 +Pt 8.49527817 6.53559568 12.60471664 +Pt 0.01279378 -0.00787333 14.9291332 +Pt 2.78785858 -0.00076825 14.89301723 +Pt 5.69408785 -0.03731468 15.00749484 +Pt 1.45308864 2.43064161 14.91509211 +Pt 4.22076619 2.44303533 15.08561403 +Pt 7.21617401 2.49443396 15.2408772 +Pt 2.85451042 4.88884102 14.93365729 +Pt 5.65972852 4.90825831 15.05168472 +Pt 8.54049437 4.92300907 14.99259346 +C 7.22539734 4.51256854 17.74937769 +C 5.89892959 4.79997515 18.4739146 +C 7.12167432 4.28762728 16.26074734 +H 7.90488335 5.36044676 17.89928003 +H 7.72711661 3.64375666 18.19171764 +H 5.18690277 3.98548629 18.34425645 +H 5.44640596 5.71960652 18.0995322 +H 6.09921044 4.92174033 19.54003549 +H 6.68016708 1.9053706 16.9285185 +O 5.66870756 1.4760702 17.45614672 +C 5.06197147 1.22392301 16.3658465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2490, +label = "C=C=C[Pt] + [Pt]N=N <=> C=C=CN=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.29877e-11,'m^2/(molecule*s)'), n=0.0166731, Ea=(48.0445,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02553, dn = +|- 0.00324854, dEa = +|- 0.0204592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *4 X u0 p0 c0 {5,S} +products: +1 *1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05036521 1.61901049 12.60315822 +Pt 2.85270281 1.62367195 12.5944923 +Pt 5.64976991 1.63097549 12.65536316 +Pt 1.42430657 4.07971893 12.59563316 +Pt 4.23890159 4.08013175 12.62450745 +Pt 7.06887084 4.06690385 12.61844113 +Pt 2.8218486 6.48782939 12.66262393 +Pt 5.66489063 6.5111846 12.6107005 +Pt 8.49183291 6.53097401 12.57883485 +Pt 0.02119995 -0.01984956 14.92242326 +Pt 2.84465977 -0.00093105 14.9254992 +Pt 5.64300227 -0.01135764 14.92306172 +Pt 1.39255149 2.38876711 14.85014567 +Pt 4.17898954 2.42763869 15.02885106 +Pt 7.13080689 2.38442768 15.05975815 +Pt 2.77391572 4.92585826 15.11650669 +Pt 5.76312808 4.93634818 14.96811398 +Pt 8.52083185 4.90587044 14.88325068 +C 2.808687 4.18361712 17.18317426 +C 4.04642633 3.73722303 16.62504853 +C 5.28098659 4.3959849 16.79029791 +H 1.99035439 3.48391778 17.31601012 +H 2.83496508 5.01192508 17.88945954 +H 5.65265722 4.86334893 17.69983452 +N 7.30745305 2.1363276 17.95142143 +N 6.78091449 2.69874145 17.00643571 +H 6.93539821 2.49102843 18.85513597 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2491, +label = "C=C(O)[Pt] + O=C=C[Pt] <=> C=C(O)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4949e-12,'m^2/(molecule*s)'), n=1.01859, Ea=(120.09,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01094, dn = +|- 0.00140129, dEa = +|- 0.00882527 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0098064 1.63311442 12.64443584 +Pt 2.79632526 1.62379301 12.59245819 +Pt 5.67893811 1.6552022 12.60598394 +Pt 1.42122432 4.06168029 12.60496443 +Pt 4.24432199 4.09735627 12.60874391 +Pt 7.05189226 4.08014975 12.63062605 +Pt 2.83174705 6.54689797 12.61057167 +Pt 5.61399472 6.50178769 12.73047812 +Pt 8.47588836 6.55383793 12.54684453 +Pt -0.0429961 0.04101849 15.08252669 +Pt 2.83640645 0.00440818 14.93032232 +Pt 5.62530657 0.01877107 14.88732629 +Pt 1.45893655 2.46663116 15.08411296 +Pt 4.18943878 2.43849665 14.85063004 +Pt 7.09688701 2.55603358 15.04164572 +Pt 2.80813487 4.93037566 14.93266013 +Pt 5.58203939 4.93601384 15.15911843 +Pt 8.53504941 5.00170827 14.82169418 +O 8.07939146 4.14551206 17.43910493 +C 5.71093979 3.95634304 17.15996028 +C 7.03208918 3.43534137 16.93437242 +H 4.89988465 3.23390318 17.20650133 +H 5.62549064 4.73623501 17.92258212 +H 7.75438537 4.9526118 17.87943976 +O 9.99309823 1.68488827 17.8983908 +C 7.85611652 1.59004694 16.72979868 +C 9.29166625 1.83817472 16.92594117 +H 7.29758419 1.03915399 17.48261443 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2492, +label = "[Pt]C=CC=[Pt] + [Pt]N=C <=> [Pt]C=CC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.94427e-10,'m^2/(molecule*s)'), n=1.55694, Ea=(77.9445,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01063, dn = +|- 0.0013618, dEa = +|- 0.00857657 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00768197 1.62692767 12.66671225 +Pt 2.88575883 1.60451887 12.600913 +Pt 5.72609935 1.66461766 12.66449697 +Pt 1.42662506 4.10484947 12.58883087 +Pt 4.27751191 4.0827266 12.59410827 +Pt 7.10065608 4.09583945 12.61374372 +Pt 2.87407045 6.56278681 12.6301466 +Pt 5.67729466 6.56886827 12.60578703 +Pt 8.52915252 6.53491116 12.62562603 +Pt -0.07816788 0.11053986 15.07572087 +Pt 2.87361599 -0.02995174 15.06022803 +Pt 5.67131035 0.05058672 14.92740798 +Pt 1.52991076 2.42437203 14.85924661 +Pt 4.25355908 2.45137719 14.9562042 +Pt 7.01545828 2.57031183 15.12786531 +Pt 2.88802742 4.90175331 14.90334893 +Pt 5.60097939 4.95900574 14.90022879 +Pt 8.68455041 4.88871523 14.97917317 +C 7.66629134 4.99605991 16.97960775 +C 6.61537005 5.81778346 16.43155506 +C 7.90727567 3.63106519 16.60251546 +H 8.25638017 5.40160993 17.80476979 +H 8.59158175 3.07116894 17.24162261 +H 5.62555142 6.52087785 17.06111462 +N 4.47504782 7.15179816 17.06941106 +C 3.70276643 7.27679114 18.07071404 +H 2.69061144 7.67460598 17.98510135 +H 4.05663587 6.97055611 19.05853243 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2493, +label = "CN[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.31461e-06,'m^2/(molecule*s)'), n=0.378169, Ea=(190.87,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02838, dn = +|- 0.00360539, dEa = +|- 0.0227066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00882897 1.64856756 12.6068164 +Pt 2.83616497 1.63360336 12.57192874 +Pt 5.68250506 1.64123655 12.62377888 +Pt 1.4116549 4.08627664 12.57232499 +Pt 4.25954357 4.08916956 12.61916981 +Pt 7.05398681 4.06256437 12.70845346 +Pt 2.83925128 6.54034861 12.58523897 +Pt 5.6778844 6.50751819 12.62514452 +Pt 8.49897519 6.53319168 12.57815721 +Pt 0.03118394 0.00417996 14.88580269 +Pt 2.86711746 0.03424575 14.91421588 +Pt 5.65829092 -0.01234699 14.90722828 +Pt 1.46414422 2.46850367 14.90329983 +Pt 4.2378453 2.44701803 14.90439942 +Pt 7.11634755 2.43379844 15.08787479 +Pt 2.81899147 4.91203323 14.89429238 +Pt 5.6648315 4.96381892 15.07281184 +Pt 8.53506044 4.92986261 14.90771279 +N 5.46930098 4.92568489 17.07892993 +C 6.4810392 4.49300016 17.95170111 +H 7.41849949 5.0360283 17.80815137 +H 6.15368796 4.51916651 18.99777929 +H 6.77453186 3.39312237 17.72935866 +H 4.54108835 4.61573084 17.35132258 +C 8.30246267 0.6859121 19.00271118 +C 7.83791283 1.34103482 17.94394309 +C 7.40305104 1.99485955 16.93897344 +H 9.33661273 0.79126925 19.3184623 +H 7.67518118 0.01032658 19.57636465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2494, +label = "C=CC=[Pt] + N=[Pt] <=> N#[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.85393e-11,'m^2/(molecule*s)'), n=0.601931, Ea=(159.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01188, dn = +|- 0.00152147, dEa = +|- 0.00958216 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 *4 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 *3 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00317025 1.63929614 12.60873639 +Pt 2.8466588 1.62473986 12.60440209 +Pt 5.69204636 1.65040235 12.63638544 +Pt 1.41719833 4.07818513 12.61714788 +Pt 4.24777653 4.08887348 12.59218257 +Pt 7.08109267 4.06188392 12.63617926 +Pt 2.84065071 6.54727542 12.61590847 +Pt 5.67915211 6.53460714 12.60580509 +Pt 8.47092726 6.55432524 12.60913161 +Pt -0.05903596 -0.05730564 14.93534966 +Pt 2.82995158 0.00329509 15.10624115 +Pt 5.61536395 -0.00312697 14.91610134 +Pt 1.44914937 2.53242191 14.92940189 +Pt 4.28252983 2.46799748 14.91716039 +Pt 7.10064461 2.45362641 15.15479302 +Pt 2.82624043 4.91040485 14.91447967 +Pt 5.66919387 4.87582736 14.91931103 +Pt 8.47800449 4.95490451 14.92198522 +C 6.70609916 1.58288561 18.00619003 +C 6.42374775 2.04603642 19.24622588 +C 7.59800896 2.26818915 17.10356152 +H 6.22623543 0.67071311 17.66103313 +H 5.73318022 1.52468833 19.89856357 +H 6.86685213 2.96354848 19.62120133 +H 8.08390764 3.16059414 17.50946015 +N 1.17256189 0.95969364 16.15906906 +H 0.35145539 1.42760767 16.92404116 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2495, +label = "[Pt]CCC=[Pt] + NO[Pt] <=> [Pt]CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.27257e-07,'m^2/(molecule*s)'), n=0.768262, Ea=(116.042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04109, dn = +|- 0.00518793, dEa = +|- 0.0326735 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01497412 1.61257205 12.66582805 +Pt 2.8335779 1.62384653 12.58960519 +Pt 5.6842856 1.60759789 12.65881625 +Pt 1.41207609 4.0684467 12.58063562 +Pt 4.26521944 4.06601082 12.57728271 +Pt 7.08507986 4.06346838 12.59659036 +Pt 2.83800495 6.53241269 12.62202709 +Pt 5.65219697 6.55168242 12.62596461 +Pt 8.52039203 6.55183634 12.62825128 +Pt 0.0019573 -0.03497911 15.11190142 +Pt 2.84226511 -0.01771868 14.94112439 +Pt 5.68536209 -0.02561961 15.12887206 +Pt 1.42427204 2.41150206 14.91869587 +Pt 4.24304791 2.41032809 14.91037713 +Pt 7.07423429 2.53574787 15.09002326 +Pt 2.84470316 4.80137127 14.85120156 +Pt 5.6707755 4.90474211 14.90300188 +Pt 8.49607626 4.89925819 14.90230775 +C 7.1477148 1.08350745 17.66965892 +C 6.93140868 2.51764415 17.1763557 +C 7.10989363 0.06003757 16.56091371 +H 8.11450198 0.98497351 18.18057883 +H 6.37393913 0.82035998 18.40730015 +H 7.68022084 3.20361771 17.56870447 +H 5.9341926 2.88238294 17.41929566 +H 7.04679844 -1.07253737 17.12382745 +O 2.62429449 5.27340827 17.91192195 +N 1.33335716 5.07400685 18.18004858 +H 0.96713919 5.69813603 18.89900728 +H 0.74134016 4.97957378 17.34088786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2496, +label = "CC(C)=[Pt] + C=[Pt] <=> C=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83774e-05,'m^2/(molecule*s)'), n=-0.0661445, Ea=(117.189,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00957, dn = +|- 0.00122694, dEa = +|- 0.00772722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {7,D} +products: +1 *1 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03342721 1.67231187 12.67750099 +Pt 2.82503218 1.65174177 12.57032775 +Pt 5.67983161 1.67073709 12.61780149 +Pt 1.41719876 4.11537294 12.57709028 +Pt 4.25175037 4.11810456 12.58641881 +Pt 7.0722601 4.06646066 12.68674831 +Pt 2.83953855 6.5682442 12.6026811 +Pt 5.62827272 6.57897873 12.63848591 +Pt 8.47105852 6.55605398 12.56093976 +Pt 0.04261102 0.03814038 15.04724818 +Pt 2.85948609 0.06029196 14.93007922 +Pt 5.6290547 0.03471009 14.85371448 +Pt 1.48895174 2.53845051 14.88086563 +Pt 4.24319187 2.51146722 14.86845133 +Pt 7.11850647 2.57419031 15.30641874 +Pt 2.84780479 4.96188161 14.92203867 +Pt 5.67065385 4.98832187 14.93711125 +Pt 8.53865968 5.00571563 14.9001838 +C 7.7957237 3.77945765 18.01477422 +C 5.60491232 2.54425486 17.96054691 +C 6.84214649 2.94605925 17.21713393 +H 7.3671298 4.78776798 18.09947782 +H 8.78075476 3.87626799 17.56219056 +H 7.88294988 3.38685207 19.03560886 +H 5.86003592 2.21936897 18.97706657 +H 5.02320661 1.77404002 17.45553959 +H 4.96496241 3.43174165 18.05976108 +C 7.90787382 1.01636728 16.71213605 +H 7.14491078 0.48241966 17.27468042 +H 8.73964535 1.36180732 17.32399296 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2497, +label = "CN[Pt] + C=C=C[Pt] <=> CNC=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.151e-11,'m^2/(molecule*s)'), n=0.0738641, Ea=(45.8365,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01288, dn = +|- 0.00164924, dEa = +|- 0.0103869 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00835362 1.64374805 12.61610508 +Pt 2.84627057 1.65085286 12.57701879 +Pt 5.67347885 1.62288961 12.70219346 +Pt 1.44649559 4.11436563 12.60727215 +Pt 4.22063673 4.11568764 12.64317821 +Pt 7.05811009 4.04269097 12.60950021 +Pt 2.8270154 6.555073 12.62869315 +Pt 5.6607392 6.55252541 12.59579576 +Pt 8.50333853 6.56085094 12.58299515 +Pt 0.12146447 0.05645012 14.93426217 +Pt 2.84545351 0.04116669 14.89883288 +Pt 5.57759028 0.05294983 15.0577392 +Pt 1.47560947 2.51782607 14.89482291 +Pt 4.23721262 2.52192692 14.93392758 +Pt 7.10761062 2.48933711 15.09429914 +Pt 2.8543459 4.96524727 15.14262313 +Pt 5.70481785 4.92378837 14.92080471 +Pt 8.46867574 4.89737509 14.83705419 +N 7.42583433 2.0666598 17.0872754 +C 6.60156718 2.74249687 18.0962505 +H 6.74032697 3.83186686 18.07813035 +H 5.54518305 2.54050838 17.91799462 +H 6.87805871 2.37678978 19.0933653 +H 8.40781837 2.27887671 17.26488258 +C 5.48574539 -0.64979451 17.16733838 +C 6.75792932 -0.95132643 16.62929588 +C 7.9704349 -0.24049177 16.7621436 +H 4.73104635 -1.42252689 17.25622203 +H 5.3928864 0.18391566 17.85544842 +H 8.59900044 -0.22586959 17.64902742 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2498, +label = "CC(C)[Pt] + vacantX <=> C=CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04822e-11,'m^2/(molecule*s)'), n=0.676499, Ea=(77.6542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0445, dn = +|- 0.00560905, dEa = +|- 0.0353257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *4 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00531776 1.61994632 12.61759197 +Pt 2.83645575 1.61070874 12.58638991 +Pt 5.67609866 1.62260331 12.61918949 +Pt 1.41862544 4.08112842 12.57707704 +Pt 4.24919358 4.06726835 12.59649923 +Pt 7.07475995 4.04165624 12.63214014 +Pt 2.85987023 6.54020186 12.64762865 +Pt 5.64245403 6.52677437 12.63509201 +Pt 8.48199298 6.51584936 12.57245468 +Pt -0.03441755 -0.02433887 15.07743513 +Pt 2.83540541 -0.04462721 14.93434527 +Pt 5.59354978 -0.06292164 14.88363746 +Pt 1.44263614 2.45256385 14.87655568 +Pt 4.24355807 2.41268925 14.92239587 +Pt 7.08231821 2.3915075 15.10911608 +Pt 2.82234688 4.8488677 14.91952511 +Pt 5.66100175 4.83764121 14.93063478 +Pt 8.48075195 4.8655461 14.91315355 +C 7.78320097 3.00430192 18.00096111 +C 8.02814068 0.57283717 17.26604645 +C 7.24992828 1.85321422 17.15844028 +H 7.72207659 2.72835188 19.06303043 +H 7.19407015 3.91080012 17.85792223 +H 8.8267212 3.23216085 17.7704798 +H 9.30484272 0.29681812 16.4158915 +H 8.85540958 0.64520462 17.98082088 +H 7.44217234 -0.31850835 17.47296941 +H 6.19730142 1.65433759 17.37884612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2499, +label = "NC=[Pt] + O=CO[Pt] <=> NC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.99702e-18,'m^2/(molecule*s)'), n=2.3873, Ea=(99.2332,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0124, dn = +|- 0.00158727, dEa = +|- 0.0099966 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01268683 1.64854323 12.64615072 +Pt 2.84168353 1.63812531 12.58564105 +Pt 5.69221406 1.64950129 12.63891947 +Pt 1.42115994 4.08899196 12.59037627 +Pt 4.25615227 4.08791381 12.59132888 +Pt 7.09177891 4.06724436 12.63535105 +Pt 2.84318295 6.54563622 12.59596132 +Pt 5.67058644 6.54642148 12.58000055 +Pt 8.50314024 6.53906383 12.58388216 +Pt 0.03689501 -0.00606097 14.91177514 +Pt 2.86292081 0.00916962 14.91217446 +Pt 5.67085132 2.824e-05 14.91544081 +Pt 1.45398735 2.4672138 14.91217718 +Pt 4.25436675 2.45813971 14.92104499 +Pt 7.07837795 2.49260282 15.200935 +Pt 2.84802544 4.90541108 14.90968666 +Pt 5.6835313 4.91844762 14.90131536 +Pt 8.52145164 4.9256289 14.92838637 +N 6.50999969 3.23949732 17.94512516 +C 7.09881742 2.38630972 17.15108409 +H 6.56054928 3.10396251 18.95045026 +H 5.96238216 4.05545205 17.65849201 +H 7.91364991 1.07244874 17.55437459 +O 0.0596915 0.18715947 17.55649621 +O 0.30715636 -1.84732306 18.48391308 +C -0.25815176 -0.76756598 18.4229439 +H -1.08730509 -0.50414051 19.10421001 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2500, +label = "OCO[Pt] + C=C=[Pt] <=> C=C(O)[Pt] + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44034e-11,'m^2/(molecule*s)'), n=0.000571546, Ea=(69.8647,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0131, dn = +|- 0.00167652, dEa = +|- 0.0105587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 O u0 p2 c0 {3,S} {7,S} +2 *3 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *3 O u0 p2 c0 {7,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02390545 1.61627002 12.65717784 +Pt 2.82517071 1.61835536 12.5828121 +Pt 5.67678734 1.61541035 12.64614704 +Pt 1.42442667 4.06635182 12.60684111 +Pt 4.23445669 4.06775673 12.6056714 +Pt 7.0774378 4.0698452 12.57502704 +Pt 2.82842063 6.5220227 12.61499443 +Pt 5.63945605 6.55337484 12.62141984 +Pt 8.51504241 6.55580127 12.62857879 +Pt -0.01154722 -0.06379156 15.08749417 +Pt 2.82584177 -0.04131736 14.93925221 +Pt 5.66345852 -0.06239693 15.09523047 +Pt 1.41858934 2.3836648 14.92246132 +Pt 4.23052047 2.38461326 14.90759734 +Pt 7.07378233 2.46642249 15.01053608 +Pt 2.82636029 4.76502967 14.98890514 +Pt 5.66721048 4.88231441 14.87375907 +Pt 8.48037148 4.87930492 14.87557377 +O 7.18665982 0.47832815 17.89992357 +O 7.06157588 2.76492026 17.11705823 +C 6.41297106 1.88974581 17.85647197 +H 5.42674961 1.54960502 17.5217053 +H 6.43536407 2.1497848 18.92255788 +H 8.13021231 0.73227245 17.87413521 +C 2.82467226 5.45540091 16.97573973 +C 2.82945112 6.82817828 16.46195201 +H 1.91638879 5.15013593 17.49716333 +H 3.73150038 5.14249861 17.49665488 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2501, +label = "[Pt]CCC=[Pt] + OO[Pt] <=> [Pt]=CCC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.48833e-15,'m^2/(molecule*s)'), n=1.76736, Ea=(81.8042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0249, dn = +|- 0.00316847, dEa = +|- 0.019955 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +14 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {13,D} +8 C u0 p0 c0 {6,S} {12,S} {14,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} +14 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00612382 1.60855407 12.67499978 +Pt 2.82197575 1.61330232 12.60908261 +Pt 5.6943584 1.60728043 12.65667163 +Pt 1.40681188 4.05146315 12.57930832 +Pt 4.26080908 4.05078971 12.5721449 +Pt 7.07657047 4.05903726 12.5869025 +Pt 2.83475632 6.52237966 12.6105499 +Pt 5.63669165 6.53714808 12.6407324 +Pt 8.50962712 6.54301759 12.611793 +Pt -0.06130209 -0.14232711 15.13293213 +Pt 2.82900154 -0.10350444 14.94935285 +Pt 5.66249163 -0.13252766 15.07865765 +Pt 1.45808204 2.3384894 14.94120116 +Pt 4.25735098 2.35565599 14.91400578 +Pt 7.04440344 2.4158333 15.03757071 +Pt 2.84082605 4.75651266 14.8432245 +Pt 5.65171441 4.84407325 14.91124678 +Pt 8.47816891 4.852502 14.87831894 +C 6.88536442 0.96680772 17.61999607 +C 7.12095982 2.32535557 17.02277842 +C 6.99686986 -0.18254857 16.64735978 +H 7.58450753 0.79544179 18.45961759 +H 5.88228251 0.93051508 18.08090407 +H 6.71630631 3.16550658 17.5906018 +H 8.53936921 2.46723646 17.14298739 +H 6.99333755 -1.14946814 17.15735526 +O 1.77945334 1.53215888 18.03474833 +O 1.20173918 2.55907768 17.160715 +H 1.85745318 0.77516007 17.41204875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2502, +label = "O=C(O)O[Pt] + N[Pt] <=> N=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.59446e-12,'m^2/(molecule*s)'), n=1.50206, Ea=(102.4,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02151, dn = +|- 0.00274176, dEa = +|- 0.0172675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02120363 1.64798616 12.59053 +Pt 2.84183929 1.64100722 12.57807751 +Pt 5.66154951 1.6497282 12.57367571 +Pt 1.43138616 4.11505743 12.57327093 +Pt 4.26554319 4.11498094 12.62135577 +Pt 7.06367077 4.08307744 12.65554455 +Pt 2.85570133 6.56337051 12.60890897 +Pt 5.62960389 6.55680112 12.72632215 +Pt 8.46805444 6.53888153 12.56215781 +Pt 0.09947654 0.11609635 15.10811055 +Pt 2.89395962 0.0672805 14.95621553 +Pt 5.62003347 -0.0084477 14.83863153 +Pt 1.51754169 2.5498815 14.88022615 +Pt 4.27381284 2.5011557 14.90690025 +Pt 7.09008848 2.46661651 14.90677255 +Pt 2.87279744 4.97288493 14.92785686 +Pt 5.70958096 4.98734303 15.05020307 +Pt 8.54463622 4.94464329 14.90608415 +O 5.6798073 2.88543176 18.66164525 +O 7.64816035 3.44955305 17.77329045 +O 5.82484819 4.76212387 17.41375208 +C 6.39746691 3.76219315 17.90505907 +H 4.75383718 3.18155452 18.64718287 +N 7.65782991 1.29789188 16.52970955 +H 6.87563393 0.75757457 16.91993178 +H 7.80843077 2.37427964 17.35124033 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2503, +label = "[Pt]C=CC=[Pt] + O=C=C[Pt] <=> [Pt]C=CC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.30652e-08,'m^2/(molecule*s)'), n=0.743114, Ea=(211.066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03244, dn = +|- 0.00411307, dEa = +|- 0.025904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02010847 1.60449519 12.67778213 +Pt 2.81193335 1.64323819 12.56552921 +Pt 5.68246079 1.62234288 12.62001695 +Pt 1.37765532 4.12291116 12.62960516 +Pt 4.234911 4.10003045 12.58228547 +Pt 7.10361655 4.05448859 12.61490585 +Pt 2.88033868 6.55709483 12.68065864 +Pt 5.67607149 6.54596819 12.61624174 +Pt 8.48775475 6.52912514 12.63642786 +Pt 0.11536798 -0.1978764 15.25867936 +Pt 2.9022933 0.15495008 14.98053761 +Pt 5.64880855 -0.0820728 14.92442459 +Pt 1.37698353 2.50314301 14.8880076 +Pt 4.2397906 2.4619025 14.85828585 +Pt 7.12297694 2.20846141 15.11219488 +Pt 2.74842777 4.87069901 14.94646182 +Pt 5.62113667 4.75575117 14.84162039 +Pt 8.34108361 4.94564561 15.2555881 +C 6.76609553 3.76488725 17.51574382 +C 6.69993032 4.80807662 16.52819845 +C 6.94100912 2.48841302 17.06037163 +H 6.66650936 3.99773899 18.57486838 +H 6.98119107 1.64312227 17.7440613 +H 6.06573411 5.87942625 16.99901854 +O 3.03395272 0.99363905 17.79987648 +C 1.11130372 -0.2733791 17.00397996 +C 2.39147557 0.4547167 16.93149318 +H 0.54326395 -0.2429484 17.94028489 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2504, +label = "O=CC[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82338e-13,'m^2/(molecule*s)'), n=1.83059, Ea=(86.8084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05386, dn = +|- 0.0067593, dEa = +|- 0.0425699 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00015531 1.640268 12.58109426 +Pt 2.82514116 1.63608969 12.5880839 +Pt 5.65822133 1.63051256 12.5877419 +Pt 1.41433764 4.08426532 12.59043434 +Pt 4.26075241 4.09471629 12.63013829 +Pt 7.05928122 4.09393757 12.62610416 +Pt 2.84010369 6.54703303 12.62973155 +Pt 5.66139352 6.51912694 12.60533737 +Pt 8.47214902 6.54987421 12.63453236 +Pt -0.08339952 -0.05530952 14.87762348 +Pt 2.90439028 -0.07094831 14.91664925 +Pt 5.65565686 -0.01361224 14.9411074 +Pt 1.40996982 2.51599877 14.92002774 +Pt 4.24288804 2.42601787 14.90574837 +Pt 7.06639166 2.42856321 14.89978433 +Pt 2.80458026 4.8698571 14.93415355 +Pt 5.65358608 4.83773488 15.10286536 +Pt 8.51435367 4.87016809 14.92630916 +O 4.03466582 6.06757883 18.45433761 +C 5.76185769 4.83965854 17.20689063 +C 4.9934777 5.98043283 17.7523844 +H 6.820626 4.96510211 17.43750155 +H 5.36116012 3.90402072 17.60602976 +H 5.48140193 7.18830056 17.17579497 +O 1.41487954 0.59477576 16.33297446 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2505, +label = "[Pt]CCC=[Pt] + C#[Pt] <=> C$[Pt] + [Pt]CCC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.42883e-06,'m^2/(molecule*s)'), n=-0.527372, Ea=(197.66,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00887, dn = +|- 0.00113746, dEa = +|- 0.00716368 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,T} +12 *4 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 *2 X u0 p0 c0 {3,S} +12 *3 C u0 p0 c0 {13,Q} +13 *5 X u0 p0 c0 {12,Q} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00448468 1.65923165 12.61269459 +Pt 2.85103205 1.63979488 12.58352767 +Pt 5.70082646 1.61487987 12.66626897 +Pt 1.42458682 4.09627506 12.59242197 +Pt 4.2811789 4.08106151 12.60408328 +Pt 7.05755687 4.07939314 12.67994193 +Pt 2.85035263 6.54658355 12.60695473 +Pt 5.70908666 6.52568622 12.5919089 +Pt 8.55075099 6.55701437 12.6380175 +Pt 0.12936456 0.07920231 14.87996442 +Pt 2.93445214 0.01056286 14.91666681 +Pt 5.74562753 -0.02206473 15.1945765 +Pt 1.4590184 2.45290041 14.90221482 +Pt 4.30264506 2.40193016 14.90920139 +Pt 7.1140973 2.45322775 15.17496927 +Pt 2.80797199 4.81394074 14.91566199 +Pt 5.68979064 4.90993792 15.15772808 +Pt 8.49186135 4.88968055 14.91519786 +C 6.80894779 0.96590327 17.91095285 +C 7.08892575 2.33409862 17.26316562 +C 6.36822919 -0.21734364 17.07852814 +H 7.68864632 0.65810365 18.49478877 +H 6.00308249 1.10412913 18.64943815 +H 8.05817837 2.72487103 17.5761793 +H 6.31522121 3.0526452 17.5387056 +H 5.83069218 -1.00024091 17.62252952 +C 4.08655753 5.83733453 16.00195779 +H 3.32285757 6.35170573 16.93340084 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2506, +label = "C=C=C=[Pt] + NN=[Pt] <=> C=C=C[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.05486e-05,'m^2/(molecule*s)'), n=-0.342974, Ea=(89.2038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01036, dn = +|- 0.00132793, dEa = +|- 0.00836328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01300137 1.65772418 12.61753367 +Pt 2.85680692 1.65604576 12.61909711 +Pt 5.66953157 1.62390128 12.64593149 +Pt 1.42126851 4.08546407 12.57929406 +Pt 4.26282897 4.08272301 12.60443166 +Pt 7.07463964 4.08435754 12.60438004 +Pt 2.81503603 6.55731515 12.63730849 +Pt 5.67002927 6.52760699 12.59844745 +Pt 8.52267554 6.55724219 12.63770737 +Pt 0.03183894 0.03117815 14.90732929 +Pt 2.82606866 0.03018523 14.91358635 +Pt 5.67651901 -0.09590974 15.13126936 +Pt 1.43056662 2.45308809 14.93481272 +Pt 4.24523956 2.43020344 15.02323571 +Pt 7.11578142 2.43717788 15.01956884 +Pt 2.8448671 4.86279051 14.88034443 +Pt 5.67459971 5.04669066 14.99100169 +Pt 8.5065766 4.86608777 14.88323093 +C 5.592588 4.91418664 18.08737893 +C 5.65046611 4.3041598 16.89666373 +C 5.68531631 2.99031946 16.38577405 +H 5.55846006 5.99217993 18.17528184 +H 5.58262941 4.33047429 19.00419609 +N 5.72195835 0.77142227 17.81957923 +N 5.68999483 -0.24194694 17.11528092 +H 5.73274264 0.63504318 18.83658917 +H 5.7168195 1.88634569 17.29445055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2507, +label = "[Pt]CCC=[Pt] + O=C[Pt] <=> [Pt]CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.04106e-14,'m^2/(molecule*s)'), n=1.46453, Ea=(144.102,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01019, dn = +|- 0.00130672, dEa = +|- 0.00822972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01776362 1.61316999 12.64326585 +Pt 2.83449306 1.61552174 12.58435701 +Pt 5.68775316 1.61132682 12.64094825 +Pt 1.42245459 4.06585489 12.60279863 +Pt 4.24650637 4.06632022 12.59869367 +Pt 7.08128262 4.05732192 12.59491369 +Pt 2.83492376 6.5092584 12.63344 +Pt 5.64199206 6.54307643 12.6288891 +Pt 8.51927105 6.54214395 12.62775181 +Pt 0.01957696 -0.0720346 15.07488688 +Pt 2.8389444 -0.05438901 14.9311239 +Pt 5.65523957 -0.07691305 15.07071605 +Pt 1.42999859 2.38094418 14.90695864 +Pt 4.24936747 2.37789593 14.90006471 +Pt 7.08604622 2.499827 15.1128923 +Pt 2.84314273 4.75953493 15.00995184 +Pt 5.67608107 4.86747577 14.89479291 +Pt 8.49996306 4.86226957 14.89976697 +C 7.06934582 1.02907144 17.66315309 +C 7.08128555 2.50013105 17.21473506 +C 7.07972821 0.17143102 16.42487231 +H 7.946674 0.78869416 18.27623 +H 6.17188659 0.80211352 18.2504906 +H 7.98597528 3.0182609 17.53001428 +H 6.19236017 3.04255819 17.53228653 +H 7.11476029 -1.19996177 17.08209036 +O 3.75520297 4.4071377 17.83648346 +C 2.80808559 4.95119019 17.27291399 +H 1.74766079 4.69887624 17.46647553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2508, +label = "[Pt]CCC[Pt] + CO[Pt] <=> [Pt]CCC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2359e-14,'m^2/(molecule*s)'), n=1.68283, Ea=(78.4491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03272, dn = +|- 0.004148, dEa = +|- 0.026124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {16,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {17,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {8,S} +17 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01890889 1.63513667 12.6427956 +Pt 2.85355208 1.63738139 12.6122389 +Pt 5.65999268 1.64281439 12.63846436 +Pt 1.42167439 4.0862402 12.57796768 +Pt 4.25772423 4.06531039 12.62160597 +Pt 7.08504939 4.05173787 12.63541459 +Pt 2.85272196 6.54009601 12.60415065 +Pt 5.65338216 6.5447417 12.60808229 +Pt 8.49304054 6.52651368 12.56774483 +Pt 0.05720681 -0.03547849 14.97731373 +Pt 2.88029446 -0.00401307 14.90816203 +Pt 5.66803516 -0.01996266 14.87008343 +Pt 1.45793778 2.46814976 14.88623305 +Pt 4.25437183 2.4567656 15.11298721 +Pt 7.08826965 2.48898248 15.08925612 +Pt 2.84587206 4.89169975 14.90442977 +Pt 5.70045755 4.90924364 14.90667032 +Pt 8.53183442 4.92049286 14.92221403 +C 5.64342296 1.86881268 17.72469253 +C 6.92088155 2.38275915 17.09588759 +C 4.34812345 2.50726635 17.19902581 +H 5.68965153 2.0423938 18.81348416 +H 5.55965389 0.78464986 17.57424358 +H 7.34743276 3.25898575 17.59392134 +H 7.83684442 1.31185023 17.18197727 +H 4.27625134 3.55987475 17.47632036 +H 3.47001041 1.96677587 17.56226989 +O 0.05153883 0.36609251 17.13529943 +C -0.21522849 -0.64755894 18.11892001 +H -0.1627028 -0.19178145 19.1119191 +H -1.19492281 -1.11304087 17.9681773 +H 0.56308158 -1.40934357 18.03585337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2509, +label = "O=C=C[Pt] + [Pt]C=N <=> N=C=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2822e-07,'m^2/(molecule*s)'), n=0.806128, Ea=(176.993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06375, dn = +|- 0.00796278, dEa = +|- 0.0501494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0135671 1.62524399 12.63108811 +Pt 2.83170099 1.6208512 12.58053468 +Pt 5.67860439 1.62829367 12.6254383 +Pt 1.43237137 4.07855594 12.61494848 +Pt 4.23015338 4.080818 12.61994131 +Pt 7.07572647 4.05278644 12.61061801 +Pt 2.83291115 6.52537065 12.60297508 +Pt 5.65332538 6.5398799 12.6069499 +Pt 8.50193023 6.53736818 12.59379224 +Pt 0.00100705 -0.05996959 15.00473793 +Pt 2.83636049 -0.02527835 14.92723397 +Pt 5.65559657 -0.01626352 14.9710541 +Pt 1.41467915 2.39123789 14.90628232 +Pt 4.23809289 2.3989317 14.90979203 +Pt 7.07396529 2.50839446 15.0604797 +Pt 2.8307793 4.7753164 15.01177987 +Pt 5.67790532 4.90201843 14.90573171 +Pt 8.4890063 4.90885551 14.89605806 +O 8.95736271 3.22454545 18.30978145 +C 6.95829391 2.22885867 17.17014836 +C 7.99481579 2.82563685 17.78365607 +H 5.97396063 2.44368777 17.58257902 +N 7.08479098 -1.63536817 16.94784472 +C 7.18974649 -0.40223774 16.54923265 +H 7.09894749 0.88013297 17.16102704 +H 6.40588824 -1.91011322 17.65670941 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2510, +label = "CC(C)=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28493e-08,'m^2/(molecule*s)'), n=0.682237, Ea=(155.249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02495, dn = +|- 0.003175, dEa = +|- 0.0199961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02522379 1.66560811 12.67921026 +Pt 2.80700413 1.60675074 12.60408982 +Pt 5.70766934 1.63993665 12.6296691 +Pt 1.43167764 4.08883803 12.59398797 +Pt 4.27975046 4.10668875 12.57705154 +Pt 7.09273288 4.08744901 12.64259505 +Pt 2.85029958 6.57050942 12.60639949 +Pt 5.67573527 6.52639007 12.66145442 +Pt 8.51213364 6.57732039 12.58695741 +Pt 0.07835175 0.02783154 14.96180096 +Pt 2.8532387 0.02975232 15.0783792 +Pt 5.8320001 0.09746016 15.02976706 +Pt 1.44958272 2.48692977 14.93631409 +Pt 4.22994068 2.45269526 14.81392837 +Pt 7.10156393 2.54310318 15.24368027 +Pt 2.90242482 4.92781865 14.88031194 +Pt 5.69297951 4.87447144 15.08300974 +Pt 8.60697216 4.98547062 14.88330034 +C 5.12798415 3.29251215 17.66526542 +C 7.3922131 4.21854857 17.70456384 +C 6.35641294 3.68415586 16.84465334 +H 4.73175682 4.18591974 18.16368256 +H 5.40442681 2.56148643 18.43083661 +H 4.30886977 2.85875893 17.08225876 +H 8.42915784 3.95053121 17.53053155 +H 7.13472442 4.30733269 18.76298997 +H 7.61093419 5.53984368 17.23521742 +C 9.97175988 7.05210087 18.10331662 +C 9.41475816 6.93443936 16.88816014 +C 8.21258001 6.3358556 16.41847606 +H 9.43571459 6.70595363 18.98433714 +H 10.94834549 7.49566183 18.2474854 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2511, +label = "CC#[Pt] + vacantX <=> [Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47035e-08,'m^2/(molecule*s)'), n=0.69659, Ea=(121.533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04755, dn = +|- 0.00598451, dEa = +|- 0.0376903 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta +reactants: +1 *5 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 *4 X u0 p0 c0 {3,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {2,D} +6 *3 H u0 p0 c0 {7,S} +7 *5 X u0 p0 c0 {6,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05155518 1.61937134 12.61053282 +Pt 2.82601994 1.63176105 12.65519979 +Pt 5.62369666 1.63393953 12.64519538 +Pt 1.38915619 4.06707222 12.58552711 +Pt 4.22677766 4.05357385 12.64532265 +Pt 7.04533046 4.06788756 12.61180766 +Pt 2.8036013 6.52265286 12.58060476 +Pt 5.62344818 6.50170277 12.61063864 +Pt 8.46350656 6.52557367 12.58542849 +Pt -0.06681238 -0.03807949 14.93493873 +Pt 2.74004741 -0.08617624 14.91743275 +Pt 5.61077807 -0.06958251 14.90167247 +Pt 1.29488079 2.41666462 14.91743601 +Pt 4.03087022 2.32781967 15.14130651 +Pt 7.07768379 2.3859425 15.02725013 +Pt 2.74479074 4.89466085 14.90178587 +Pt 5.60469851 4.93743031 15.02779445 +Pt 8.46319975 4.88673101 14.91369047 +C 4.95079352 2.85741222 17.2381057 +C 5.69123151 3.28606734 16.10239749 +H 4.37740671 3.59165181 17.79703158 +H 5.3003911 1.9921864 17.79428893 +H 3.58517927 2.07093313 16.67432955 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2512, +label = "CCO[Pt] + [Pt] <=> CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.08885e-12,'m^2/(molecule*s)'), n=0.854978, Ea=(27.2215,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00673, dn = +|- 0.000864516, dEa = +|- 0.0054447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 *2 H u0 p0 c0 {11,S} +11 *4 X u0 p0 c0 {10,S} +products: +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02409734 1.60722078 12.6217785 +Pt 2.82765802 1.59919086 12.57887768 +Pt 5.67856031 1.60497069 12.64547666 +Pt 1.39643098 4.05833397 12.61024395 +Pt 4.23310362 4.05294277 12.589958 +Pt 7.07341081 4.05996955 12.61188718 +Pt 2.81885364 6.50053615 12.60095872 +Pt 5.65453908 6.51524641 12.57977446 +Pt 8.48667649 6.49633131 12.60746106 +Pt -0.01734492 -0.09319974 14.91194587 +Pt 2.80959369 -0.07961133 14.92481165 +Pt 5.61786284 -0.10572577 14.94004645 +Pt 1.42339334 2.36848009 14.89832778 +Pt 4.20340418 2.37415742 14.916492 +Pt 7.03081815 2.3437107 15.00403456 +Pt 2.80236902 4.8253907 14.93579459 +Pt 5.6129212 4.85111262 14.88626184 +Pt 8.46631257 4.82274938 15.03060501 +O 7.12834379 2.89886953 17.02035604 +C 7.79214001 2.03449215 17.95639528 +C 7.50269668 2.5616805 19.35620121 +H 7.40595291 1.01537453 17.83596192 +H 8.87251474 2.0110406 17.75497488 +H 7.88119854 3.57925887 19.47159261 +H 6.42798466 2.56329261 19.54624944 +H 7.98971017 1.92119772 20.09670383 +H 7.9909374 4.09850167 16.42934048 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2513, +label = "[Pt]C=N + OC=[Pt] <=> OC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67996e-13,'m^2/(molecule*s)'), n=1.61931, Ea=(213.458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0199, dn = +|- 0.00253851, dEa = +|- 0.0159875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02884687 1.65642431 12.62424765 +Pt 2.84437669 1.66270739 12.59997575 +Pt 5.66052146 1.66721865 12.64607909 +Pt 1.43263613 4.0979313 12.57856989 +Pt 4.26884135 4.08532464 12.68713246 +Pt 7.07926446 4.09547204 12.60683831 +Pt 2.83219103 6.55034282 12.58777701 +Pt 5.64629659 6.52006211 12.6230577 +Pt 8.49615825 6.56436791 12.57334077 +Pt -0.00418729 0.03509915 14.94607944 +Pt 2.80989407 0.01210308 14.88228809 +Pt 5.68879262 0.02422124 14.91136131 +Pt 1.39093925 2.47592713 14.90987387 +Pt 4.14745625 2.46525133 15.06135414 +Pt 7.13725096 2.48576489 15.04663859 +Pt 2.82081257 4.96121479 14.92998075 +Pt 5.68302997 4.94357066 15.0580435 +Pt 8.55546686 4.96271042 14.8541096 +N 6.39214387 4.49375855 16.93724345 +C 6.80409159 3.20788259 17.02200144 +H 7.58254773 2.98911205 17.76063787 +H 6.93336825 5.20308843 17.42596768 +O 3.45168827 2.43748746 17.86774028 +C 4.34538036 2.24532726 16.92457472 +H 5.78857518 2.47771515 17.16760427 +H 3.84738068 2.37234902 18.75669677 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2514, +label = "ON[Pt] + OC=[Pt] <=> OC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32713e-19,'m^2/(molecule*s)'), n=2.54907, Ea=(43.3787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01061, dn = +|- 0.00135919, dEa = +|- 0.00856014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00143586 1.62417754 12.65300338 +Pt 2.84768726 1.63589423 12.5828129 +Pt 5.69407292 1.62409487 12.64464493 +Pt 1.41659768 4.08007732 12.57472004 +Pt 4.27602059 4.07999263 12.5730389 +Pt 7.09149002 4.07394836 12.61158033 +Pt 2.84676477 6.54573274 12.61965588 +Pt 5.65806415 6.56634272 12.62700373 +Pt 8.52741655 6.56622402 12.62284506 +Pt 0.00055111 -0.03640366 15.12070051 +Pt 2.86030775 0.01139081 14.94319508 +Pt 5.72829032 -0.02827431 15.11293344 +Pt 1.45264486 2.42921931 14.91386921 +Pt 4.27105852 2.42933315 14.91155029 +Pt 7.10509325 2.61450553 14.99853929 +Pt 2.85839367 4.80607402 14.86235998 +Pt 5.66955479 4.95561958 14.91051272 +Pt 8.54272751 4.95899176 14.90322247 +O 8.16501762 3.04455024 17.82428621 +N 7.12430593 2.42921451 17.08546761 +H 6.28213689 2.80608347 17.52885569 +H 8.97243333 2.81791554 17.31331134 +O 7.08984673 -1.07209959 17.56316989 +C 7.10936179 -0.11567051 16.64080122 +H 7.12586548 1.15579244 17.13344604 +H 7.07786793 -1.97196068 17.1334627 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2515, +label = "O=CC#[Pt] + N=[Pt] <=> N[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4181e-13,'m^2/(molecule*s)'), n=1.66912, Ea=(149.181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03363, dn = +|- 0.0042619, dEa = +|- 0.0268413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00844403 1.66011872 12.60541097 +Pt 2.85135115 1.64589479 12.61445027 +Pt 5.66748967 1.64631747 12.62509708 +Pt 1.42001293 4.09222482 12.57813041 +Pt 4.25986017 4.10031582 12.60229748 +Pt 7.08127887 4.06085035 12.66773823 +Pt 2.8274843 6.55470874 12.59684725 +Pt 5.68927743 6.52237756 12.59479423 +Pt 8.53175362 6.5567489 12.65911514 +Pt 0.07105873 0.00528488 14.84812801 +Pt 2.81074476 0.02625894 14.94788557 +Pt 5.584269 -0.04866635 15.02994592 +Pt 1.42918923 2.48232637 14.91671612 +Pt 4.166761 2.47196917 14.97023704 +Pt 7.13749829 2.4716591 15.12442885 +Pt 2.79793171 4.92946701 14.89410096 +Pt 5.65050843 5.03505542 15.04608625 +Pt 8.51051885 4.91273773 14.91978502 +O 5.15966603 3.43886466 18.53749007 +C 5.4924248 2.93525833 17.50562265 +C 5.58344783 3.36370995 16.09446032 +H 5.95867879 1.71712741 17.33366435 +N 6.6490734 0.91062255 16.47556202 +H 7.37735893 0.42350898 17.01585519 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2516, +label = "NC=[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77985e-13,'m^2/(molecule*s)'), n=1.50674, Ea=(39.0599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01839, dn = +|- 0.00234809, dEa = +|- 0.0147882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 *4 O u0 p2 c0 {8,D} +8 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02469735 1.63523221 12.63706537 +Pt 2.85619617 1.63531312 12.63722846 +Pt 5.66270759 1.59822575 12.59186353 +Pt 1.41584242 4.05863449 12.58608619 +Pt 4.27291343 4.05488797 12.66059476 +Pt 7.05251921 4.05495266 12.66020759 +Pt 2.84126055 6.49266158 12.5716244 +Pt 5.66294066 6.49987458 12.58539999 +Pt 8.48442705 6.49284025 12.57180124 +Pt -0.00011202 -0.08411478 14.89356239 +Pt 2.83305187 -0.08404513 14.894037 +Pt 5.66324827 -0.19335874 14.85359706 +Pt 1.4158145 2.36088136 14.93653044 +Pt 4.22441776 2.29634766 15.00738494 +Pt 7.10121406 2.29622721 15.0085389 +Pt 2.82372107 4.79154691 14.92035712 +Pt 5.6639258 4.90404872 15.10319132 +Pt 8.50285751 4.79117284 14.92046272 +N 5.6573972 4.10515462 17.86061575 +C 5.66092605 5.11372901 17.07219138 +H 5.65350178 4.2652502 18.86462057 +H 5.65941641 2.98440913 17.25845407 +H 5.66029673 6.12727413 17.47804547 +O 5.66185715 2.06197774 16.50980993 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2517, +label = "CO[Pt] + vacantX <=> C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73672e-13,'m^2/(molecule*s)'), n=1.44752, Ea=(146.851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07793, dn = +|- 0.00966807, dEa = +|- 0.0608893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01846717 1.63267889 12.62093789 +Pt 2.84139537 1.64049136 12.63261086 +Pt 5.64618928 1.63622757 12.61330074 +Pt 1.40902213 4.07901035 12.58734954 +Pt 4.24013711 4.07178964 12.61336611 +Pt 7.06705172 4.08017143 12.59903802 +Pt 2.82821401 6.53677698 12.58785463 +Pt 5.65162661 6.52365552 12.62096937 +Pt 8.48397216 6.53639088 12.58726084 +Pt -0.01773176 -0.01025211 14.95882636 +Pt 2.81357603 -0.01379388 14.93535359 +Pt 5.65010219 -0.04053817 14.90778713 +Pt 1.39484129 2.44332936 14.93538585 +Pt 4.1306901 2.38488839 15.03120939 +Pt 7.16554722 2.37626564 14.93054746 +Pt 2.79004187 4.91351008 14.90785273 +Pt 5.64080704 5.01747189 14.93057043 +Pt 8.49083667 4.90201184 14.90409685 +O 5.6739852 3.27585166 16.18742552 +C 4.47683336 2.58432957 17.52894264 +H 5.27455023 1.98185831 17.94088176 +H 4.3529192 3.57606494 17.94084745 +H 3.54234529 2.04397144 17.39225833 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2518, +label = "CCC=[Pt] + N#[Pt] <=> N=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26339e-13,'m^2/(molecule*s)'), n=1.62013, Ea=(103.529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02735, dn = +|- 0.00347634, dEa = +|- 0.0218939 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 *4 N u0 p1 c0 {12,T} +12 *6 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01786738 1.64509494 12.61968783 +Pt 2.82743344 1.62699757 12.61038742 +Pt 5.68073764 1.65057824 12.64471341 +Pt 1.40506509 4.07342238 12.61480111 +Pt 4.23651812 4.08685792 12.58957699 +Pt 7.0716215 4.06755544 12.62652025 +Pt 2.82471755 6.54550131 12.60999795 +Pt 5.66695649 6.53904229 12.60053612 +Pt 8.46098623 6.55997708 12.6181443 +Pt -0.05961822 -0.05162152 14.92417491 +Pt 2.86120292 -0.03267826 15.12450128 +Pt 5.6190562 -0.01946148 14.92813365 +Pt 1.4141906 2.53258316 14.97455384 +Pt 4.24068035 2.4629922 14.91392439 +Pt 7.02912858 2.43433126 15.14843414 +Pt 2.81319696 4.90481477 14.91654432 +Pt 5.64183177 4.87653136 14.9046369 +Pt 8.47652052 4.933114 14.90831091 +C 7.89872493 1.40454224 17.85440679 +C 8.1503562 1.6302563 19.33713435 +C 7.454927 2.46907878 17.05438192 +H 7.519565 0.41213041 17.59756923 +H 9.05406987 1.16537351 17.17912467 +H 7.22023553 1.53977833 19.90553062 +H 8.56997769 2.62124247 19.52196365 +H 8.84956583 0.88604438 19.72429869 +H 7.49781182 3.47219371 17.48532176 +N 1.32041751 0.86232637 16.0699245 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2519, +label = "OCC[Pt] + O=C[Pt] <=> O=CCCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.72841e-14,'m^2/(molecule*s)'), n=0.0253833, Ea=(202.328,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00455, dn = +|- 0.000584622, dEa = +|- 0.00368194 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +5 O u0 p2 c0 {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *2 C u0 p0 c0 {6,S} {10,S} {11,S} {13,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01590579 1.64247062 12.65641128 +Pt 2.8330758 1.63804609 12.59827138 +Pt 5.70493335 1.63904412 12.64303614 +Pt 1.43126135 4.07176082 12.59557402 +Pt 4.26371691 4.07808152 12.58672108 +Pt 7.09668613 4.05239543 12.63884099 +Pt 2.84305061 6.53114081 12.58340468 +Pt 5.68173275 6.53481423 12.57492321 +Pt 8.50959247 6.53771674 12.56819685 +Pt 0.05366561 -0.06830889 14.89316286 +Pt 2.88613343 -0.03053481 14.91141656 +Pt 5.68403938 -0.0329848 14.91660715 +Pt 1.52746889 2.45200855 14.92538803 +Pt 4.29484432 2.43165744 14.90453848 +Pt 7.14813964 2.41289186 15.25741877 +Pt 2.87744989 4.89804698 14.91586821 +Pt 5.69481397 4.89932932 14.88705603 +Pt 8.5373404 4.92597975 14.89337043 +O 6.12930082 3.38045773 19.78415887 +C 7.06405123 2.63799217 18.97607419 +C 6.68120939 3.00624025 17.53855095 +H 6.9533786 1.56323606 19.16817685 +H 8.09291422 2.93697562 19.19687792 +H 5.62875324 2.76945824 17.3942725 +H 6.89488726 4.05790779 17.36715512 +H 6.37047294 3.25271785 20.71175176 +O 9.33730598 2.13355001 17.11599407 +C 8.18265069 1.70596264 16.87964601 +H 7.82506437 0.79154452 17.37078103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2520, +label = "[Pt]CCC=[Pt] + CCC=[Pt] <=> [Pt]CCC[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78816e-14,'m^2/(molecule*s)'), n=1.6992, Ea=(215.341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02585, dn = +|- 0.00328869, dEa = +|- 0.0207121 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *6 X u0 p0 c0 {13,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {19,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {20,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *6 X u0 p0 c0 {11,S} +20 X u0 p0 c0 {12,S} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01707481 1.61770737 12.81997905 +Pt 2.7929684 1.63569901 12.62231446 +Pt 5.69127864 1.64189884 12.60203831 +Pt 1.37234735 4.04372107 12.58220684 +Pt 4.22406824 4.08626337 12.58206799 +Pt 7.0588569 4.03275152 12.60689279 +Pt 2.83537466 6.54593906 12.60710779 +Pt 5.62691317 6.55422668 12.63685897 +Pt 8.46183408 6.54833542 12.5669043 +Pt -0.04933601 -0.05904822 15.17762063 +Pt 2.7780206 0.01486105 14.95428534 +Pt 5.57597896 0.00874434 14.8573965 +Pt 1.50240988 2.51561209 15.25127612 +Pt 4.27166774 2.42273952 14.86414881 +Pt 7.10669599 2.43930189 15.22838383 +Pt 2.72220092 4.89821717 14.83205406 +Pt 5.64090314 4.88159908 14.88071608 +Pt 8.37269151 4.92786263 14.84734795 +C 7.86580217 0.99836198 17.87050457 +C 7.07380011 2.21840596 17.31816007 +C 7.58661167 -0.19677168 16.98976774 +H 8.93263336 1.22585267 17.90705535 +H 7.52167117 0.80220613 18.89964753 +H 7.46221824 3.1512238 17.73591677 +H 6.01451449 2.11817653 17.56868039 +H 6.50778894 -0.43528088 16.97664652 +C 3.21640059 4.45570668 17.66066636 +C 2.83853486 4.33617326 19.12842368 +C 2.18405798 4.18866253 16.66633165 +H 4.21733361 4.09164996 17.42114125 +H 3.48049224 5.77518843 17.46460384 +H 2.70736403 3.28272779 19.39787005 +H 1.90032415 4.85618715 19.3416754 +H 3.61952191 4.74924345 19.77064284 +H 1.18893934 4.451764 17.04052144 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2521, +label = "CC(=O)[Pt] + [Pt]C=N <=> CC(=O)C=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.61402e-12,'m^2/(molecule*s)'), n=1.13517, Ea=(169.906,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01521, dn = +|- 0.00194486, dEa = +|- 0.0122487 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *2 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02172113 1.63363715 12.63928593 +Pt 2.80872738 1.63859058 12.61765612 +Pt 5.69407675 1.63846819 12.65259346 +Pt 1.41442365 4.05541825 12.61788525 +Pt 4.24434002 4.0729354 12.58414998 +Pt 7.07694478 4.04631783 12.63465744 +Pt 2.82206307 6.52205245 12.5799741 +Pt 5.66031326 6.53007153 12.581578 +Pt 8.49358449 6.53368604 12.56352274 +Pt -0.01125596 -0.06966727 14.88684753 +Pt 2.84988602 -0.04791403 14.90687991 +Pt 5.64198363 -0.04833932 14.92664274 +Pt 1.48717217 2.43561817 14.98879606 +Pt 4.25544804 2.4183587 14.90673447 +Pt 7.06340364 2.41976032 15.22933142 +Pt 2.84394795 4.89115043 14.92052714 +Pt 5.64847272 4.89110175 14.88815798 +Pt 8.50299496 4.92551503 14.88082437 +O 7.40054943 4.24924453 17.66746295 +C 5.6835391 2.63106846 18.1388365 +C 6.87984154 3.19405961 17.40162474 +H 5.43444732 1.61869819 17.82885262 +H 5.88931515 2.6691368 19.21307057 +H 4.83571062 3.28938752 17.92768058 +N 9.37909915 2.0813187 16.92661948 +C 8.09488849 1.75826691 16.91430604 +H 7.7243625 0.97195094 17.57611612 +H 9.98275531 1.52332898 17.52841841 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2522, +label = "C=[Pt] + O=[Pt] <=> C#[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5276e-07,'m^2/(molecule*s)'), n=0.629464, Ea=(142.781,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01735, dn = +|- 0.00221629, dEa = +|- 0.0139581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,D} +5 *1 O u0 p2 c0 {6,D} +6 *2 X u0 p0 c0 {5,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,T} +5 H u0 p0 c0 {4,S} +6 *5 X u0 p0 c0 {4,T} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00922826 1.64065019 12.62255693 +Pt 2.83689263 1.63753922 12.57120399 +Pt 5.67877221 1.64441211 12.60115905 +Pt 1.4133824 4.09986101 12.62593316 +Pt 4.2638144 4.09532904 12.60111393 +Pt 7.09253982 4.09454909 12.63188472 +Pt 2.84188337 6.54432426 12.59316901 +Pt 5.6634901 6.52711552 12.62263726 +Pt 8.5045034 6.5294724 12.62601113 +Pt 0.01683315 0.0092511 14.93720357 +Pt 2.82544289 0.02668128 14.91141655 +Pt 5.69799335 0.02997436 14.91206038 +Pt 1.43628528 2.43258734 14.91118685 +Pt 4.20864693 2.42930194 14.90378738 +Pt 7.07907406 2.43537037 15.03093366 +Pt 2.87535409 4.9187266 14.9119276 +Pt 5.64902825 4.91230859 15.03104242 +Pt 8.57595035 4.95077322 14.96584069 +C 6.18069279 3.56795182 16.4540113 +H 5.46290494 3.15296433 17.17131191 +H 7.16934297 4.1387353 16.93752325 +O 8.36711472 4.82989383 16.86107984 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2523, +label = "O[Pt] + vacantX <=> [Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.07649e-14,'m^2/(molecule*s)'), n=1.43665, Ea=(100.829,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01857, dn = +|- 0.00237104, dEa = +|- 0.0149327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 H u0 p0 c0 {4,S} +4 *4 X u0 p0 c0 {3,S} + +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00939249 1.66115655 12.64898653 +Pt 2.85762671 1.64015193 12.57280166 +Pt 5.70280228 1.6556971 12.61585231 +Pt 1.46317465 4.09650222 12.58838912 +Pt 4.29453477 4.0946087 12.61520536 +Pt 7.11751942 4.09820428 12.6090144 +Pt 2.8725901 6.55211215 12.59322375 +Pt 5.70025565 6.51664747 12.64871685 +Pt 8.53441405 6.56000007 12.58848213 +Pt 0.11019399 0.04313472 14.930979 +Pt 2.95072929 0.05940103 14.94070773 +Pt 5.78531911 0.04743386 14.91817247 +Pt 1.54441635 2.49427517 14.94006118 +Pt 4.26300163 2.44011348 14.94119819 +Pt 7.27693099 2.48341235 15.02704402 +Pt 2.95284087 4.95480975 14.91806514 +Pt 5.80810603 5.02699688 15.02678221 +Pt 8.66186816 4.98054881 14.88937014 +O 6.34408374 3.64060591 16.42975467 +H 4.91836284 2.80452567 16.36175843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2524, +label = "CCC(=O)[Pt] + C=C(O)[Pt] <=> C=C(O)C(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.6894e-19,'m^2/(molecule*s)'), n=2.01966, Ea=(80.2053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02561, dn = +|- 0.00325812, dEa = +|- 0.0205195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,S} {16,S} +12 *2 C u0 p0 c0 {11,S} {13,D} {17,S} +13 C u0 p0 c0 {12,D} {14,S} {15,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {11,S} +17 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02180296 1.59781189 12.64373131 +Pt 2.84962605 1.64309525 12.58259001 +Pt 5.67824033 1.64254414 12.58361405 +Pt 1.45878694 4.08126095 12.6082968 +Pt 4.27011386 4.10800887 12.64550859 +Pt 7.07604842 4.08464392 12.61249188 +Pt 2.86319303 6.53951865 12.61651243 +Pt 5.67441573 6.53122209 12.62324411 +Pt 8.51389147 6.53105434 12.5736685 +Pt 0.06068781 -0.07905221 15.12515733 +Pt 2.89580818 0.02797289 14.8684217 +Pt 5.68768587 0.02416545 14.87997039 +Pt 1.44734469 2.42708402 14.94101978 +Pt 4.29382614 2.46342742 14.90844224 +Pt 7.12728709 2.42029977 14.92950698 +Pt 2.80231082 4.89853026 15.01650721 +Pt 5.77681843 4.89951374 15.07833269 +Pt 8.54165163 4.87611876 14.88178471 +O 5.43928571 4.0693822 17.8007288 +C 6.97609738 5.91030638 17.85767405 +C 7.01306088 5.9238689 19.39014702 +C 5.78996092 5.12544241 17.29547493 +H 6.99785699 6.91996014 17.43448505 +H 7.86791282 5.39562751 17.47048535 +H 7.89093263 6.47933818 19.72814925 +H 6.12356679 6.39967084 19.80676004 +H 7.07093854 4.9080931 19.78151916 +O 4.2349459 7.24647119 18.01396273 +C 3.05879564 5.4146233 17.02291687 +C 4.21868095 6.34954896 16.97510447 +H 3.25484431 4.47437841 17.53430039 +H 2.17356806 5.91551381 17.4192977 +H 4.84250545 7.9759476 17.80299009 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2525, +label = "CC[Pt] + CN[Pt] <=> CNCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.07867e-12,'m^2/(molecule*s)'), n=1.24097, Ea=(164.676,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03562, dn = +|- 0.00450957, dEa = +|- 0.0284011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {1,S} +8 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *4 X u0 p0 c0 {8,S} +products: +1 *1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01392353 1.62364821 12.6431444 +Pt 2.81994256 1.64918992 12.58782765 +Pt 5.65117238 1.64969383 12.59710431 +Pt 1.40395168 4.09105355 12.57862437 +Pt 4.24947113 4.10693532 12.62061258 +Pt 7.06079321 4.10275714 12.61001097 +Pt 2.84153129 6.56059919 12.63416007 +Pt 5.65060741 6.54606889 12.62779365 +Pt 8.49012931 6.54391535 12.57888774 +Pt -0.03567121 0.01526572 15.06361749 +Pt 2.83799814 0.03074573 14.89202131 +Pt 5.61790499 0.02340475 14.91168 +Pt 1.39538289 2.48767219 14.92414201 +Pt 4.21866335 2.47249769 14.92573968 +Pt 7.03777431 2.49753892 14.92818467 +Pt 2.77842348 4.90351991 14.90967043 +Pt 5.63212222 4.93535979 15.02278836 +Pt 8.47254624 4.92598096 14.92567287 +C 4.67302231 4.17928091 18.26588431 +C 5.6887484 5.13259237 17.75285153 +H 4.54315385 3.31629349 17.61214441 +H 3.69780367 4.63490161 18.44829406 +H 5.03283722 3.81469291 19.24382819 +H 6.56010192 4.72210534 17.24939957 +H 5.93831123 5.98207752 18.3728755 +N 4.48930253 7.17141114 17.06300968 +C 3.38970403 7.38533513 17.99940856 +H 3.03990805 8.42597304 17.98237625 +H 2.54758273 6.74250803 17.74322371 +H 3.72525918 7.15822612 19.02030279 +H 5.28695771 7.75257213 17.31680427 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2526, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56892e-20,'m^2/(molecule*s)'), n=2.526, Ea=(105.314,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02154, dn = +|- 0.00274572, dEa = +|- 0.0172925 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00875357 1.62396056 12.68408696 +Pt 2.84657478 1.629175 12.58154925 +Pt 5.69728382 1.62185947 12.65255435 +Pt 1.42137669 4.0712034 12.57687684 +Pt 4.27185061 4.07584367 12.57161299 +Pt 7.10179654 4.0580208 12.61380411 +Pt 2.83509765 6.53702276 12.60144198 +Pt 5.66207557 6.56392511 12.61128494 +Pt 8.52818241 6.55205715 12.62485431 +Pt 0.04554488 -0.02843131 14.98709863 +Pt 2.89829133 0.0052379 14.93605218 +Pt 5.74764992 -0.01982795 15.10065898 +Pt 1.46983887 2.44262231 14.92376351 +Pt 4.27204111 2.43078747 14.89871126 +Pt 7.09131559 2.54779624 15.13627798 +Pt 2.86393835 4.83972359 14.85431216 +Pt 5.70650302 4.92622551 14.87358936 +Pt 8.54518577 4.92594256 14.91158712 +O 8.20165755 2.43684694 17.82135249 +C 6.00586952 3.26037874 17.98464634 +C 7.03433208 2.52747484 17.15759529 +H 4.9960366 3.05501508 17.62990838 +H 6.18362025 4.33866288 17.897894 +H 6.10614803 2.97345585 19.03609441 +H 6.49101139 1.19452925 17.18555453 +H 8.90169938 2.09844023 17.22013208 +O 12.07405388 7.00145063 17.03641033 +C 9.94584129 6.65184648 18.11737961 +C 10.80876378 7.30399475 17.04920379 +H 8.93307712 7.05466969 18.10075025 +H 9.90440914 5.57479433 17.93251552 +H 10.3996444 6.82355832 19.09880755 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2527, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.50375e-11,'m^2/(molecule*s)'), n=1.07623, Ea=(54.3269,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01089, dn = +|- 0.00139566, dEa = +|- 0.00878982 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01426394 1.66426864 12.62732159 +Pt 2.84054885 1.66497511 12.62916891 +Pt 5.65860427 1.65396784 12.62056681 +Pt 1.41275458 4.10441676 12.59905272 +Pt 4.24466357 4.09429163 12.62340099 +Pt 7.0753896 4.09576094 12.6209944 +Pt 2.82419973 6.55864863 12.60279994 +Pt 5.66011181 6.55365051 12.5823421 +Pt 8.4953735 6.55917494 12.60402839 +Pt 0.01194093 0.01691096 14.92313248 +Pt 2.8099563 0.01780059 14.92559853 +Pt 5.65700231 0.02153358 14.97137367 +Pt 1.4113555 2.48499096 14.93283442 +Pt 4.17435141 2.47864415 15.07255178 +Pt 7.13676425 2.48204302 15.05472603 +Pt 2.81132847 4.95528935 14.9312749 +Pt 5.6577606 4.97508571 14.94338919 +Pt 8.50518923 4.95680008 14.93246584 +O 6.96201957 2.2740612 18.37851334 +C 5.67795783 2.43997864 17.79625374 +C 5.66345238 2.43284706 16.29778599 +H 5.05656274 1.6151031 18.1585028 +H 5.19693601 3.38085462 18.10995734 +H 7.56900349 2.91126302 17.97039847 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2528, +label = "C=C(O)[Pt] + O=C(O)[Pt] <=> C=C(O)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54163e-19,'m^2/(molecule*s)'), n=2.02625, Ea=(55.724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.00356902, dEa = +|- 0.0224776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00526423 1.6540216 12.64539191 +Pt 2.80584559 1.63638605 12.60489392 +Pt 5.69166173 1.63792651 12.60747993 +Pt 1.42513313 4.09909884 12.59712553 +Pt 4.27394975 4.09004352 12.59739291 +Pt 7.09738067 4.10144923 12.61778006 +Pt 2.84914626 6.55203086 12.58444234 +Pt 5.67063459 6.52313363 12.62921283 +Pt 8.50904697 6.52618423 12.62720173 +Pt 0.01670028 0.01372174 14.93630861 +Pt 2.87321724 -0.01780557 14.9351653 +Pt 5.69454556 -0.00465273 14.9300902 +Pt 1.49913104 2.41659631 14.94139666 +Pt 4.26039669 2.41509606 14.88568936 +Pt 7.04473703 2.47944886 15.03795449 +Pt 2.88815381 4.93155473 14.8711177 +Pt 5.65810215 4.92610329 15.02530381 +Pt 8.56500838 4.904219 15.041781 +O 6.92992706 2.40797872 17.96089345 +C 5.9872088 4.38961878 17.01776147 +C 6.95722978 3.26489281 16.91213676 +H 6.3843852 5.27268474 17.51634647 +H 5.05822084 4.05585404 17.48754862 +H 7.50881092 1.64934461 17.7664769 +O 8.8176948 5.00825254 17.96273104 +O 9.66470611 3.12972963 17.04197401 +C 8.83699861 4.09901976 16.94136727 +H 9.47917618 4.72782937 18.62304676 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2529, +label = "CCC=[Pt] + NO[Pt] <=> CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.01549e-10,'m^2/(molecule*s)'), n=0.789997, Ea=(106.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05066, dn = +|- 0.00636697, dEa = +|- 0.040099 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {9,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02988097 1.62637739 12.63819835 +Pt 2.83806901 1.6290197 12.59666347 +Pt 5.67470369 1.64218468 12.64078328 +Pt 1.42988986 4.06938462 12.57751504 +Pt 4.2695206 4.0763461 12.63330633 +Pt 7.07557561 4.07236508 12.61693632 +Pt 2.83689218 6.52862498 12.58723843 +Pt 5.65006498 6.50074335 12.63167166 +Pt 8.49505419 6.54030868 12.57732221 +Pt 0.00169453 -0.02320014 14.95887951 +Pt 2.80620593 -0.05232739 14.91552221 +Pt 5.68987231 -0.01680388 14.90735024 +Pt 1.37746069 2.41961317 14.92072941 +Pt 4.12330469 2.35491881 14.92703659 +Pt 7.11463647 2.46402826 15.13249433 +Pt 2.85436525 4.89791027 14.90854185 +Pt 5.7112712 4.89220788 15.11466423 +Pt 8.57948997 4.92914771 14.86215703 +C 7.34024237 4.22328123 17.74693668 +C 6.53850682 5.14849841 18.68223495 +C 6.53118473 3.75825383 16.56791269 +H 8.26013744 4.73179272 17.41453957 +H 7.66713669 3.32739803 18.29387325 +H 5.65045863 4.64039978 19.06373797 +H 6.21417508 6.04446891 18.14810582 +H 7.1580298 5.44569485 19.53127579 +H 5.42176358 3.1103869 17.01146072 +O 4.35311795 2.56004211 17.13858871 +N 4.42408849 1.45834805 18.02025834 +H 3.48567964 1.34732296 18.40313395 +H 4.65813817 0.63006812 17.46640968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2530, +label = "CCC#[Pt] + O=C=[Pt] <=> C$[Pt] + CCC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.81665e-06,'m^2/(molecule*s)'), n=0.439634, Ea=(370.567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07117, dn = +|- 0.00885753, dEa = +|- 0.0557845 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,D} +11 *1 C u0 p0 c0 {10,D} {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {4,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {4,S} +11 *3 C u0 p0 c0 {12,Q} +12 *5 X u0 p0 c0 {11,Q} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03512999 1.6281233 12.60845331 +Pt 2.84220901 1.63864858 12.62521405 +Pt 5.63293846 1.64199767 12.66851259 +Pt 1.40500592 4.07621727 12.57946243 +Pt 4.23973943 4.05196481 12.66600259 +Pt 7.0589477 4.07218303 12.61698685 +Pt 2.81614149 6.52764446 12.58502304 +Pt 5.64021852 6.50917471 12.60508197 +Pt 8.48263321 6.53169636 12.57947997 +Pt -0.02552072 -0.01686206 14.92674846 +Pt 2.80116161 -0.02875409 14.88661821 +Pt 5.64265409 -0.06019551 14.91243733 +Pt 1.38203332 2.4327882 14.89160113 +Pt 4.13706849 2.3758285 15.24867789 +Pt 7.1600406 2.36693292 15.03415626 +Pt 2.77375188 4.905884 14.90892877 +Pt 5.63149289 5.01368646 15.01555184 +Pt 8.49718363 4.90027714 14.90016387 +C 5.55918223 3.35856704 18.2704631 +C 4.78380893 4.5610552 18.73013046 +C 5.80118593 3.35445118 15.93930356 +H 5.51574601 2.47186872 18.89851563 +H 6.5920241 3.57047885 18.01489296 +H 5.27349762 4.97452909 19.62163956 +H 3.75324152 4.32458183 18.99998828 +H 4.77931784 5.35031051 17.97402067 +O 3.28942445 1.79123909 18.03889883 +C 3.99274179 2.25127871 17.22455373 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2531, +label = "C=C=C[Pt] + CO[Pt] <=> C=C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.31528e-20,'m^2/(molecule*s)'), n=2.44357, Ea=(-4.97208,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01326, dn = +|- 0.00169758, dEa = +|- 0.0106913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01256655 1.64085036 12.60960316 +Pt 2.83824152 1.6419903 12.61052106 +Pt 5.65914083 1.62994552 12.61661761 +Pt 1.41310437 4.08011621 12.58543937 +Pt 4.24966631 4.0789996 12.61540097 +Pt 7.06924302 4.08177612 12.61248696 +Pt 2.8137396 6.54362485 12.62360947 +Pt 5.65859937 6.50505083 12.60804955 +Pt 8.50745057 6.54576722 12.62190757 +Pt 0.01520554 0.00880587 14.91375655 +Pt 2.8039916 0.00578519 14.90641391 +Pt 5.66131545 -0.08197369 14.99372549 +Pt 1.41329575 2.44691872 14.92977614 +Pt 4.23395367 2.42928096 15.01122799 +Pt 7.09076624 2.43809896 14.9994907 +Pt 2.82302411 4.86627188 14.90561193 +Pt 5.6548725 4.99145553 15.04991172 +Pt 8.49407985 4.87074922 14.90082453 +C 5.64980901 4.71922771 18.11868078 +C 5.66233995 4.11992286 16.91746547 +C 5.67160256 2.78193064 16.47233298 +H 5.64967432 4.11276047 19.02052531 +H 5.62490788 5.7952665 18.22935821 +H 5.70339366 1.56010592 17.04149824 +O 5.77146574 0.30717663 17.1222944 +C 4.77781753 -0.2546171 17.9890017 +H 4.81781017 -1.34472995 17.92622748 +H 5.00601272 0.05908709 19.01335954 +H 3.76921618 0.08269863 17.71535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2532, +label = "C=C=C[Pt] + N=[Pt] <=> N#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57317e-14,'m^2/(molecule*s)'), n=1.52122, Ea=(130.035,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02225, dn = +|- 0.00283562, dEa = +|- 0.0178587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 *3 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00885477 1.63461099 12.60334726 +Pt 2.86514196 1.65863616 12.63843928 +Pt 5.65006185 1.66574762 12.64440094 +Pt 1.40559908 4.09751902 12.55722875 +Pt 4.25617423 4.1019247 12.62452744 +Pt 7.0620457 4.10944057 12.62030899 +Pt 2.82015099 6.57729625 12.59995611 +Pt 5.63309005 6.53093252 12.68879206 +Pt 8.49236687 6.57492846 12.6129415 +Pt 0.07051326 -0.03524515 15.06707939 +Pt 2.79474147 0.00337011 14.95610922 +Pt 5.53666989 -0.00104393 15.00723691 +Pt 1.41594472 2.4833565 14.87797288 +Pt 4.13895714 2.46941784 15.11188664 +Pt 7.17536162 2.57551356 14.93375423 +Pt 2.77140228 4.94398791 14.83525234 +Pt 5.61269188 4.94204479 15.1597132 +Pt 8.49577364 4.97085551 14.885253 +C 4.12347976 3.1624055 17.1884722 +C 5.40113188 3.5694479 16.71443733 +C 6.66438553 3.00978459 16.94425572 +H 4.08684156 2.33941521 17.89830319 +H 3.3280291 3.89357029 17.28063579 +H 7.41808045 3.47572054 17.5740471 +N 7.02050018 0.79200769 16.04758683 +H 6.79701626 1.54194695 16.98324055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2533, +label = "CC(=O)[Pt] + [Pt]C#N <=> CC(=O)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26988e-11,'m^2/(molecule*s)'), n=1.01717, Ea=(71.3769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01092, dn = +|- 0.00139931, dEa = +|- 0.00881283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *2 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.024659 1.63548463 12.6378566 +Pt 2.82718889 1.62583242 12.57979681 +Pt 5.68001257 1.63514767 12.62668996 +Pt 1.41517654 4.07612959 12.58824153 +Pt 4.26023306 4.08279562 12.6122833 +Pt 7.06819881 4.07199284 12.63966034 +Pt 2.83408551 6.5293625 12.5930679 +Pt 5.66368749 6.51638633 12.60729089 +Pt 8.49529369 6.5320956 12.58346487 +Pt 0.01562545 -0.05018384 14.92394412 +Pt 2.82892306 -0.02753753 14.9186181 +Pt 5.6498296 -0.0423391 14.91322046 +Pt 1.43832841 2.42391829 14.91401628 +Pt 4.22105816 2.42379555 14.90251219 +Pt 7.09088297 2.41173498 15.07158491 +Pt 2.8264908 4.88051782 14.91213996 +Pt 5.64064652 4.89954895 15.06199299 +Pt 8.49921447 4.90096146 14.90419929 +O 6.44584615 5.83268499 18.06912745 +C 4.34490247 4.51702204 18.23225043 +C 5.70516221 4.9592584 17.84097955 +H 4.0369253 3.62702075 17.69431427 +H 4.39024419 4.30820111 19.30624061 +H 3.66009756 5.34418792 18.03075945 +N 6.69408188 3.16221839 18.03469678 +C 6.90180689 2.76487113 16.93822327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2534, +label = "CN=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0785e-07,'m^2/(molecule*s)'), n=0.703058, Ea=(145.826,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02421, dn = +|- 0.00308215, dEa = +|- 0.0194113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00919635 1.66130231 12.61845349 +Pt 2.8368324 1.66197241 12.61669446 +Pt 5.66142505 1.63688032 12.62688897 +Pt 1.41502057 4.10641068 12.58780905 +Pt 4.2538289 4.11482152 12.60251017 +Pt 7.07037566 4.11253548 12.60286313 +Pt 2.80939399 6.57060483 12.62998001 +Pt 5.66205926 6.53279263 12.61344327 +Pt 8.51204527 6.57119802 12.6308674 +Pt 0.02109634 0.03198031 14.91753017 +Pt 2.80183393 0.03505491 14.91778906 +Pt 5.65947326 0.03958245 15.13286724 +Pt 1.41270553 2.49648377 14.93012362 +Pt 4.14441151 2.47223092 14.92526853 +Pt 7.1761124 2.46878408 14.93176082 +Pt 2.80825398 4.95216249 14.91058609 +Pt 5.66089356 5.03055532 15.07174285 +Pt 8.51036873 4.95334687 14.90947614 +N 5.66063046 3.1906058 16.0991861 +C 5.64966482 2.86264996 17.44823053 +H 6.56414352 3.10994888 17.99292385 +H 4.73091866 3.12941318 17.97717303 +H 5.62925883 1.57326429 17.43371654 +O 4.81280904 -1.08989882 18.92501479 +C 4.59746398 -0.39245464 17.9415864 +C 5.71523552 0.15179315 17.12939392 +H 3.56767989 -0.13427712 17.62378263 +H 6.69447459 -0.04707628 17.57487163 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2535, +label = "CC(=O)[Pt] + N[Pt] <=> N=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38849e-13,'m^2/(molecule*s)'), n=1.78962, Ea=(185.949,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0195, dn = +|- 0.00248813, dEa = +|- 0.0156702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02924375 1.65082086 12.61037801 +Pt 2.80270848 1.65011777 12.60594798 +Pt 5.63388405 1.64484055 12.59066302 +Pt 1.40506398 4.06537806 12.65553975 +Pt 4.22277786 4.09874832 12.60128576 +Pt 7.0547669 4.10457275 12.59066751 +Pt 2.84320841 6.55757679 12.65410134 +Pt 5.63370114 6.55321078 12.60346844 +Pt 8.49070922 6.53935304 12.56983414 +Pt -0.11381769 0.01672532 15.00900659 +Pt 2.83345306 -0.00562507 14.87347797 +Pt 5.58053272 0.03687589 14.93367391 +Pt 1.33240199 2.5465652 15.01386968 +Pt 4.17048221 2.49390391 14.93110819 +Pt 6.92887204 2.53185433 14.91451822 +Pt 2.76123258 4.94316271 14.95210926 +Pt 5.58818303 4.94186313 14.92975026 +Pt 8.41782397 4.95231622 14.93481215 +O 6.343398 1.34488806 18.12026411 +C 7.25648816 3.57485611 18.36440378 +C 7.16423479 2.16963268 17.80696342 +H 7.29177494 3.51084519 19.45617191 +H 8.1285223 4.10108838 17.98152542 +H 6.34894166 4.11237769 18.07423976 +N 0.73807449 1.20742519 16.44585495 +H 1.45945916 0.79879054 17.05394677 +H -0.28229927 1.74224241 17.1472814 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2536, +label = "[Pt]=CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77066e-07,'m^2/(molecule*s)'), n=0.53258, Ea=(227.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00761, dn = +|- 0.000976219, dEa = +|- 0.0061482 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 *2 X u0 p0 c0 {3,T} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 *4 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *2 X u0 p0 c0 {3,D} +10 *3 N u0 p1 c0 {11,T} +11 *5 X u0 p0 c0 {10,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03996345 1.65827534 12.62569353 +Pt 2.82906553 1.6294711 12.5792244 +Pt 5.67931507 1.64633794 12.64787373 +Pt 1.46817065 4.09402336 12.61790323 +Pt 4.28585651 4.11045822 12.63715154 +Pt 7.11834467 4.09036724 12.61220532 +Pt 2.84729692 6.49353309 12.63699404 +Pt 5.68970948 6.544564 12.63079637 +Pt 8.49702643 6.56944129 12.6294383 +Pt 0.03454445 0.02659094 14.90130158 +Pt 2.97643514 -0.02645364 15.13575201 +Pt 5.80321247 -0.00806031 14.95602316 +Pt 1.29500023 2.44056375 14.88919003 +Pt 4.27842021 2.4267402 14.91893699 +Pt 7.035286 2.52389142 15.19613834 +Pt 3.0374551 4.94617882 15.28559004 +Pt 5.90956159 5.01510499 14.97408511 +Pt 8.71752234 4.97033429 14.89112861 +C 5.11154652 3.75843722 17.44851879 +C 6.38306304 3.89959161 16.62041655 +C 3.9066632 3.69754994 16.54086074 +H 5.14447925 2.86107296 18.08603218 +H 5.02943357 4.62349778 18.12434945 +H 7.24180505 4.22234366 17.21471253 +N 2.6588213 1.7527269 16.13407993 +H 2.95351458 2.58503715 16.91395436 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2537, +label = "CO[Pt] + OO[Pt] <=> 1Ou0p2c0{2,S}{3,S}{5,vdW}2Ou0p2c0{1,S}{4,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10184e-17,'m^2/(molecule*s)'), n=1.64977, Ea=(46.3128,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01769, dn = +|- 0.0022587, dEa = +|- 0.0142253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *4 O u0 p2 c0 {8,S} {10,S} +8 O u0 p2 c0 {7,S} {9,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {7,S} +products: +1 *1 O u0 p2 c0 {2,D} {5,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,vdW} +6 *4 O u0 p2 c0 {7,S} {8,S} {10,vdW} +7 O u0 p2 c0 {6,S} {9,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00067942 1.6210324 12.6734974 +Pt 2.85314236 1.61652423 12.58364642 +Pt 5.7009728 1.6242775 12.62580545 +Pt 1.4393384 4.06927347 12.57980968 +Pt 4.27288631 4.06738603 12.58667632 +Pt 7.10558188 4.05857636 12.60342144 +Pt 2.86511764 6.52597036 12.6119128 +Pt 5.66790184 6.53693647 12.60902686 +Pt 8.51483751 6.52116194 12.57019976 +Pt 0.09356067 -0.08019829 14.99491126 +Pt 2.91914484 -0.04702961 14.91018278 +Pt 5.69951386 -0.06229688 14.90198416 +Pt 1.50348722 2.42156216 14.91965525 +Pt 4.28367673 2.4091014 14.90895202 +Pt 7.14944189 2.38759688 15.0652718 +Pt 2.88051914 4.84423507 14.91037003 +Pt 5.72536953 4.84921198 14.88941317 +Pt 8.56225331 4.86811087 14.9025192 +O 6.99888867 2.69035409 17.14290531 +C 6.75339403 1.67690554 17.96070873 +H 7.06358684 1.87421561 18.9950146 +H 5.79891896 1.14413057 17.83234398 +H 7.61597535 0.73789012 17.65564059 +O 1.24539934 0.30408336 17.86212138 +O 0.00819614 -0.02807813 17.18048715 +H 1.561796 1.07552206 17.33917085 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2538, +label = "[Pt]CCC=[Pt] + O=C=C=[Pt] <=> [Pt]CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3593e-06,'m^2/(molecule*s)'), n=-0.154283, Ea=(197.128,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05074, dn = +|- 0.00637719, dEa = +|- 0.0401634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *1 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03243915 1.62392557 12.67510862 +Pt 2.82096826 1.6351844 12.58159786 +Pt 5.67854446 1.6539559 12.59225396 +Pt 1.39538953 4.07337544 12.58873576 +Pt 4.2611633 4.10859752 12.59249327 +Pt 7.11626182 4.10043749 12.66628454 +Pt 2.82894243 6.53574899 12.62216949 +Pt 5.63470243 6.57255059 12.6315474 +Pt 8.49646559 6.54123933 12.6381247 +Pt -0.05916907 -0.09509902 15.16290236 +Pt 2.82314718 -0.00511709 14.93237715 +Pt 5.67255255 0.16861811 14.94820395 +Pt 1.39781259 2.34295189 14.91714047 +Pt 4.24960292 2.43518294 14.88136936 +Pt 7.09263642 2.57937322 15.14645152 +Pt 2.89194038 4.72974678 14.86087657 +Pt 5.70643019 4.92796097 14.9183188 +Pt 8.56193768 4.95416015 15.09733145 +C 7.07833473 0.97563621 17.66613339 +C 6.83491803 2.42876262 17.21956514 +C 6.93869508 0.02265576 16.51045282 +H 8.0865529 0.86668788 18.08457365 +H 6.36755874 0.69979425 18.45941149 +H 7.51670843 3.1292918 17.6989341 +H 5.80531503 2.73199983 17.41006916 +H 6.38248342 -1.24988992 16.82577837 +O 1.70431633 3.37049657 18.4740315 +C 1.66905523 3.98831567 17.47719644 +C 1.6361728 4.90345105 16.49039572 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2539, +label = "C=CC=[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60052e-17,'m^2/(molecule*s)'), n=2.89669, Ea=(205.168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04224, dn = +|- 0.00533033, dEa = +|- 0.0335703 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02693684 1.64217871 12.6218783 +Pt 2.86358585 1.6452685 12.62763268 +Pt 5.65727014 1.65544855 12.67006638 +Pt 1.42354259 4.08315005 12.55680998 +Pt 4.26809526 4.07497557 12.62402269 +Pt 7.08526367 4.06783658 12.63824888 +Pt 2.82968641 6.55223863 12.58890969 +Pt 5.6670615 6.51112324 12.61957686 +Pt 8.52861424 6.55955514 12.61713712 +Pt 0.06386936 -0.04117106 14.92150396 +Pt 2.83598548 -0.02981574 14.932558 +Pt 5.67197712 -0.04023926 15.02012196 +Pt 1.40126494 2.45796167 14.87141 +Pt 4.11606389 2.40598276 15.09027231 +Pt 7.17572129 2.49566323 15.13603372 +Pt 2.82985127 4.90875371 14.85655679 +Pt 5.70490607 4.93990989 15.0402864 +Pt 8.55082346 4.93205203 14.88033342 +C 5.13162606 2.81260707 16.93829986 +C 3.77968269 2.69019246 17.25906265 +C 6.17912131 3.68570977 16.61762763 +H 5.81999861 1.48681815 17.03796991 +H 3.41517011 1.76823254 17.7017343 +H 3.18074657 3.58075433 17.44200852 +H 6.83789078 4.06803217 17.39671381 +C 7.6346482 0.38749894 17.4968703 +C 8.64202671 1.04727874 18.10768424 +C 6.75349028 0.91174158 16.43833212 +H 7.32553606 -0.5828522 17.8851751 +H 8.96506849 2.02557453 17.77146119 +H 9.16287671 0.59891821 18.94543042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2540, +label = "CN[Pt] + [Pt]N=N <=> CNN=N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.72013e-06,'m^2/(molecule*s)'), n=0.0253122, Ea=(63.8324,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00328, dn = +|- 0.000422413, dEa = +|- 0.00266035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {1,S} +5 *2 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {4,S} {8,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0328361 1.64549171 12.65265994 +Pt 2.81233049 1.62382265 12.56836124 +Pt 5.67551989 1.63890569 12.61737867 +Pt 1.42376156 4.0779805 12.58396008 +Pt 4.25947 4.09586266 12.61483121 +Pt 7.07369479 4.0834278 12.61938919 +Pt 2.83483501 6.53608309 12.60031023 +Pt 5.65916259 6.51213477 12.63556368 +Pt 8.49193275 6.54536122 12.58008916 +Pt 0.00626809 -0.00696418 14.94522194 +Pt 2.84590032 0.00508475 14.93077985 +Pt 5.66280135 -0.02222963 14.91898278 +Pt 1.44646389 2.44579404 14.93559591 +Pt 4.20611836 2.41158145 14.86825029 +Pt 7.11697289 2.42676244 15.03824355 +Pt 2.819075 4.9035693 14.93458443 +Pt 5.6460904 4.9154745 15.02689534 +Pt 8.53695227 4.92290704 14.87967574 +N 6.92780239 2.90485616 17.05351233 +C 6.54017898 1.94561042 18.0849068 +H 6.5263627 2.426581 19.06672291 +H 5.55391722 1.54139742 17.85683836 +H 7.26495083 1.12585322 18.09067548 +H 7.76083417 3.42716375 17.32566986 +N 4.86273063 4.25407345 17.865127 +N 5.74036214 4.37572733 17.02752657 +H 4.03772847 4.84011018 17.63944211 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2541, +label = "CC[Pt] + CN[Pt] <=> CN=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.93446e-14,'m^2/(molecule*s)'), n=1.74763, Ea=(161.191,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02002, dn = +|- 0.00255405, dEa = +|- 0.0160853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 N u0 p1 c0 {10,S} {14,S} {15,S} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *4 N u0 p1 c0 {11,S} {15,D} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0129295 1.60073691 12.64420784 +Pt 2.82660352 1.63753944 12.5887242 +Pt 5.65652974 1.65353761 12.57111233 +Pt 1.45209924 4.0953828 12.64525026 +Pt 4.24796161 4.10825082 12.6364783 +Pt 7.06828412 4.09395656 12.59521176 +Pt 2.82574546 6.54344956 12.60176299 +Pt 5.6486599 6.5304544 12.63476486 +Pt 8.47481995 6.53678889 12.57499912 +Pt -0.06320873 0.05173297 15.03643968 +Pt 2.7915014 0.02508897 14.91504645 +Pt 5.55759642 0.06507329 14.85812704 +Pt 1.39786697 2.46492834 14.95050294 +Pt 4.2070926 2.47887277 14.90159504 +Pt 7.07647294 2.44434819 14.90845109 +Pt 2.74135302 4.93853407 15.04086169 +Pt 5.7798273 4.83882622 14.99945 +Pt 8.49785765 4.91610074 14.9139723 +C 5.19048149 3.6762467 18.23785968 +C 5.83022615 4.83796854 17.48305758 +H 5.37178156 2.7283811 17.72752152 +H 4.10921566 3.78769035 18.34696619 +H 5.62148419 3.6063717 19.24284187 +H 6.86441767 4.61120851 17.21883822 +H 5.88304672 5.76711463 18.06577981 +N 3.63200926 6.07212898 16.49690933 +C 2.89480255 6.54369702 17.66945887 +H 3.54535659 7.20903025 18.25033116 +H 1.9838648 7.0929379 17.40285939 +H 2.61682071 5.68493726 18.28953648 +H 4.84146841 5.37907305 16.78149749 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2542, +label = "OCO[Pt] + vacantX <=> O=CO + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1921e-13,'m^2/(molecule*s)'), n=1.33944, Ea=(-9.5464,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.009, dn = +|- 0.00115422, dEa = +|- 0.00726926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,S} {6,S} +2 *3 O u0 p2 c0 {3,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,S} {7,S} +4 *3 O u0 p2 c0 {5,D} +5 *4 C u0 p0 c0 {3,S} {4,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00052063 1.6299119 12.61470748 +Pt 2.84046001 1.62335349 12.58181812 +Pt 5.6782853 1.63342044 12.62183487 +Pt 1.42165853 4.08573084 12.58699898 +Pt 4.25488514 4.08088267 12.59891704 +Pt 7.08571888 4.05358811 12.64827716 +Pt 2.8413256 6.5330545 12.59776968 +Pt 5.6651158 6.52925968 12.60090977 +Pt 8.49312441 6.5259874 12.5794543 +Pt 0.025371 -0.02680683 14.94070427 +Pt 2.85070761 -0.0081095 14.92533291 +Pt 5.64764696 -0.03445822 14.89486955 +Pt 1.46620992 2.45666452 14.891616 +Pt 4.25195606 2.44397316 14.91417936 +Pt 7.10916119 2.43870661 15.03451621 +Pt 2.84847463 4.8901966 14.9262297 +Pt 5.67758934 4.90064407 14.93251859 +Pt 8.51795066 4.90479776 14.92767636 +O 9.07631124 1.80511157 18.19669072 +O 7.03225547 2.10640689 17.06774054 +C 7.91352019 1.24563643 17.65445206 +H 8.22946606 0.41468887 16.88470826 +H 7.42031656 0.69477986 18.46659689 +H 9.4772873 2.39437912 17.5341495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2543, +label = "[Pt]C=N + O[Pt] <=> O=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.98899e-14,'m^2/(molecule*s)'), n=1.35735, Ea=(127.489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05116, dn = +|- 0.00642811, dEa = +|- 0.0404841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 O u0 p2 c0 {7,S} {8,S} +7 *3 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 O u0 p2 c0 {8,D} +8 *5 X u0 p0 c0 {7,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0088738 1.65012674 12.63851378 +Pt 2.85238783 1.67753987 12.62416681 +Pt 5.64974125 1.61766109 12.57859204 +Pt 1.37435388 4.11238305 12.67900008 +Pt 4.24673459 4.08396833 12.61993539 +Pt 7.06703759 4.06831065 12.62012881 +Pt 2.84076218 6.52581954 12.5829571 +Pt 5.65757535 6.52779097 12.58086493 +Pt 8.4802938 6.51088268 12.59969538 +Pt 0.00174627 -0.02313244 14.93643506 +Pt 2.83306316 0.03605756 14.87926086 +Pt 5.6720726 -0.12085408 14.87080666 +Pt 1.44621296 2.41238047 14.95536264 +Pt 4.2360444 2.39443707 15.00690209 +Pt 7.11520652 2.29565983 14.91353867 +Pt 2.87553963 4.86172155 14.94714579 +Pt 5.67487943 5.04834907 14.93783994 +Pt 8.53043164 4.82193996 15.05549698 +N 7.69684179 5.03598063 16.91250603 +C 6.37161232 4.88905813 16.96884309 +H 5.85467529 5.40098351 17.78502922 +H 8.15311349 5.63678866 17.59580743 +O 5.72048285 2.41692633 16.44021004 +H 5.95784131 3.72222341 16.77913527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2544, +label = "C=C=[Pt] + O=[Pt] <=> C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70941e-06,'m^2/(molecule*s)'), n=0.0287535, Ea=(139.989,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00444, dn = +|- 0.000571178, dEa = +|- 0.00359726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {3,D} {7,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {4,D} +products: +1 *1 X u0 p0 c0 +2 *2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00770415 1.65575099 12.58321081 +Pt 2.82672764 1.65063637 12.60238627 +Pt 5.65428794 1.65574527 12.60906651 +Pt 1.41272409 4.11124331 12.57756132 +Pt 4.24679117 4.1070097 12.61426334 +Pt 7.08530296 4.0853394 12.65221249 +Pt 2.81331138 6.56810366 12.60471162 +Pt 5.67471496 6.49821166 12.63352882 +Pt 8.52264553 6.58461592 12.66202931 +Pt -0.00698694 0.0394675 14.87344687 +Pt 2.74498445 0.06056271 14.9613869 +Pt 5.52348163 0.07126445 15.07928942 +Pt 1.37009626 2.51622511 14.901204 +Pt 4.08405814 2.47694612 14.94781337 +Pt 7.11120976 2.54813893 14.97267174 +Pt 2.76562831 4.97673671 14.89750536 +Pt 5.61157271 5.05592324 15.11416781 +Pt 8.48700559 4.98638078 14.91674585 +C 5.57955535 4.0902126 17.08596681 +C 5.5250545 3.01505989 16.15620084 +H 4.66339124 4.35988974 17.60507974 +H 6.49789303 4.2629115 17.63995561 +O 6.34201907 1.2899655 16.53214331 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2545, +label = "[Pt]CCC[Pt] + C=CC[Pt] <=> [Pt]CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.21458e-08,'m^2/(molecule*s)'), n=0.595245, Ea=(176.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01246, dn = +|- 0.00159566, dEa = +|- 0.0100494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {19,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {20,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {11,S} +20 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00979514 1.61901437 12.65689163 +Pt 2.85089126 1.6479442 12.621466 +Pt 5.6564805 1.66508906 12.6279095 +Pt 1.44474329 4.09593605 12.63291052 +Pt 4.2240276 4.08189278 12.65347396 +Pt 7.09490053 4.04158136 12.62024416 +Pt 2.8449185 6.53361016 12.60750273 +Pt 5.65449214 6.54618162 12.58644148 +Pt 8.484223 6.5234723 12.56034196 +Pt 0.01633047 -0.04481543 15.05701754 +Pt 2.83580834 0.00572211 14.89772713 +Pt 5.61784138 0.01313523 14.82243327 +Pt 1.41641709 2.45279121 14.90988607 +Pt 4.21363081 2.47670307 15.12533762 +Pt 7.07872066 2.44255081 15.10875423 +Pt 2.79898874 4.96532996 15.12072386 +Pt 5.69677949 4.89787117 14.84614815 +Pt 8.49604275 4.91379191 14.91730074 +C 5.62342435 1.75827238 17.69654253 +C 6.90707776 2.31162187 17.10370454 +C 4.40046494 2.51180635 17.20354369 +H 5.66856441 1.83030971 18.79780125 +H 5.51560304 0.6995654 17.4458704 +H 7.29727659 3.19756989 17.61711376 +H 7.77115446 1.44684673 17.41341056 +H 4.49382193 3.55781619 17.48265115 +H 3.47771291 2.09841579 17.62151836 +C -0.1005574 -0.75033741 17.14550693 +C -0.11802803 0.39423084 18.03999442 +C -1.25036539 -1.70541718 17.11427221 +H 0.88126483 -1.24013825 17.15479801 +H 0.84650001 0.85313769 18.24898637 +H -0.7958574 0.36621513 18.89247657 +H -1.0887943 -2.62364613 17.67655642 +H -2.19325434 -1.25412867 17.41552754 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2546, +label = "[Pt]=CCC=[Pt] + C=CC=[Pt] <=> [Pt]CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32441e-14,'m^2/(molecule*s)'), n=1.6606, Ea=(133.486,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01983, dn = +|- 0.00253002, dEa = +|- 0.015934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {16,D} +11 C u0 p0 c0 {9,S} {15,S} {17,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +17 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {9,S} +17 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01312502 1.61475984 12.66739718 +Pt 2.85352494 1.61718282 12.59632853 +Pt 5.72227931 1.61233288 12.63233875 +Pt 1.40186489 4.05755336 12.60364576 +Pt 4.27682653 4.08555285 12.55273457 +Pt 7.08265429 4.04700444 12.62946537 +Pt 2.83582696 6.53087793 12.59213371 +Pt 5.65691207 6.55738192 12.68094114 +Pt 8.46994424 6.55346527 12.64913442 +Pt -0.12751839 -0.10949251 15.14046363 +Pt 2.82378694 0.00948009 15.12265678 +Pt 5.6419952 -0.08716838 15.00314887 +Pt 1.52497479 2.45039116 14.95239983 +Pt 4.39426336 2.45916346 14.8373129 +Pt 7.21395378 2.49897422 15.14709493 +Pt 2.88095346 4.80476607 14.83466516 +Pt 5.6966174 4.90306384 14.93587761 +Pt 8.5039262 4.9168041 14.91926732 +C 6.66685662 0.97378 17.59767507 +C 7.39655977 2.20200302 17.12569696 +C 6.84922174 -0.18094425 16.62914859 +H 6.97606318 0.68494023 18.6112566 +H 5.59419742 1.2035673 17.67506663 +H 7.326224 3.09785449 17.75038912 +H 6.84914106 -1.15371862 17.12509502 +C 1.27060606 1.11375083 17.60357179 +C 1.20384656 0.41591725 18.73283806 +C 2.22688991 1.40455753 16.60138041 +H 0.13120112 1.82766992 17.35008799 +H 0.37984657 0.4862499 19.42995396 +H 1.99827265 -0.28438643 18.97958211 +H 3.11718917 1.88256957 17.02633469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2547, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31246e-11,'m^2/(molecule*s)'), n=0.612952, Ea=(51.6152,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01465, dn = +|- 0.00187377, dEa = +|- 0.011801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01903839 1.63667355 12.65917222 +Pt 2.83079236 1.63667142 12.57958893 +Pt 5.68010379 1.64848775 12.62393702 +Pt 1.41738687 4.09349418 12.57708353 +Pt 4.25016461 4.091462 12.58359775 +Pt 7.0842608 4.05828414 12.62741298 +Pt 2.85213777 6.55594861 12.62845472 +Pt 5.64513344 6.55546379 12.62522735 +Pt 8.49496587 6.5409714 12.56871472 +Pt 0.04812464 -0.01843862 15.04350933 +Pt 2.87780761 0.01223853 14.90866817 +Pt 5.65639789 0.00437518 14.89963603 +Pt 1.43437469 2.4834707 14.89427072 +Pt 4.23492908 2.46410466 14.90143642 +Pt 7.04747133 2.50054476 15.15471943 +Pt 2.82981394 4.89695621 14.9029733 +Pt 5.68202267 4.90764244 14.89735978 +Pt 8.51724443 4.93300981 14.91114712 +O 7.75792973 3.51832156 17.83276957 +C 5.84206811 2.18479054 18.03836479 +C 7.10173763 2.45759433 17.25383917 +H 5.12835118 3.00673318 17.9108668 +H 6.08741941 2.11427119 19.10483044 +H 5.36805523 1.25988664 17.71133292 +H 7.82537523 1.40851076 17.1995569 +H 8.5369989 3.73962056 17.28450931 +N 0.11234815 0.23617352 17.09781025 +C -0.26800841 -0.83659834 18.0268877 +H -0.21925294 -0.45971817 19.05567247 +H -1.28309557 -1.16815755 17.8090032 +H 0.40817317 -1.69294639 17.93766373 +H 1.05184216 0.56527409 17.32984959 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2548, +label = "ON[Pt] + vacantX <=> [Pt] + ON=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51371e-14,'m^2/(molecule*s)'), n=1.91678, Ea=(78.8678,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04474, dn = +|- 0.00563846, dEa = +|- 0.0355109 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {5,S} +3 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,D} +5 *2 H u0 p0 c0 {6,S} +6 *4 X u0 p0 c0 {5,S} + +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01691078 1.66187925 12.66872962 +Pt 2.82593684 1.63124156 12.57763142 +Pt 5.67954426 1.65671613 12.61577334 +Pt 1.44676661 4.09337069 12.58964528 +Pt 4.27429764 4.08876314 12.61402677 +Pt 7.1003447 4.0997929 12.6108759 +Pt 2.85668411 6.55264147 12.59888089 +Pt 5.67701903 6.51559618 12.66136925 +Pt 8.51605229 6.56176078 12.58986003 +Pt 0.06036233 0.03499675 14.95664567 +Pt 2.89478836 0.04095811 14.95260218 +Pt 5.73451307 0.03953416 14.91991004 +Pt 1.48800241 2.48354739 14.95127201 +Pt 4.20705807 2.42518094 14.93863195 +Pt 7.21432264 2.49503751 15.05183685 +Pt 2.90051655 4.94447088 14.91943949 +Pt 5.75854614 4.9958804 15.03804685 +Pt 8.62173661 4.97776685 14.88983069 +O 6.91518884 3.94753505 17.62239388 +N 6.20059848 3.58165802 16.4635923 +H 4.85555183 2.79371986 16.40870158 +H 6.48122253 4.76152619 17.94283221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2549, +label = "C=CC=[Pt] + O=CC=[Pt] <=> C=CC[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10113e-10,'m^2/(molecule*s)'), n=0.516521, Ea=(89.0762,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0177, dn = +|- 0.00226111, dEa = +|- 0.0142404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {6,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02052381 1.65924338 12.64486346 +Pt 2.85327079 1.64157328 12.61041032 +Pt 5.7128843 1.65150989 12.61637783 +Pt 1.43133462 4.07584945 12.63874874 +Pt 4.26960156 4.10538017 12.5838518 +Pt 7.10430451 4.06900666 12.64362591 +Pt 2.84672797 6.54540083 12.57752325 +Pt 5.69304546 6.5512328 12.60432992 +Pt 8.48177449 6.56131847 12.62694439 +Pt 0.00964643 -0.01751508 14.91007324 +Pt 2.87622287 0.04162367 15.09692347 +Pt 5.70478401 0.01173588 14.90402248 +Pt 1.53783251 2.5106124 15.0407567 +Pt 4.35197583 2.51030934 14.87408833 +Pt 7.16376352 2.47776071 15.13207113 +Pt 2.89277707 4.94410344 14.92731046 +Pt 5.71966389 4.94657053 14.91817911 +Pt 8.55711143 4.96219751 14.92489855 +C 6.25627949 2.00248005 17.98309549 +C 5.98187717 2.64902568 19.13635206 +C 7.29420322 2.4709539 17.09206688 +H 5.66259623 1.1449562 17.68145332 +H 5.15431805 2.34527015 19.76643245 +H 6.54475043 3.5222528 19.44788373 +H 7.95328725 3.23388543 17.51310106 +O 0.83358208 -0.25840695 18.13335336 +C 0.83585077 0.62047907 17.2969232 +C 1.99492635 1.22694089 16.56715515 +H -0.14730887 1.32139246 17.21678725 +H 2.76483388 1.56893966 17.2705177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2550, +label = "NN[Pt] + CN=[Pt] <=> NN=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92702e-13,'m^2/(molecule*s)'), n=1.64711, Ea=(109.442,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01011, dn = +|- 0.00129646, dEa = +|- 0.00816509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *3 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02482858 1.65953403 12.63587546 +Pt 2.80810631 1.65839691 12.58381215 +Pt 5.65921844 1.66177234 12.61909046 +Pt 1.41672414 4.06145564 12.67596311 +Pt 4.22747848 4.1085585 12.5984238 +Pt 7.06368388 4.0957804 12.61418905 +Pt 2.86205892 6.56878788 12.67643519 +Pt 5.6361237 6.56412081 12.58747885 +Pt 8.51529349 6.53464948 12.5428841 +Pt -0.0279716 0.0521178 15.09301383 +Pt 2.87265068 -0.01137414 14.81716373 +Pt 5.61187246 0.01431783 14.91910804 +Pt 1.37871978 2.48848862 15.07565969 +Pt 4.15043045 2.50342812 14.9053379 +Pt 6.92736163 2.56573513 14.96622627 +Pt 2.79090655 4.9505012 14.97489574 +Pt 5.58633523 4.98899455 14.91600454 +Pt 8.47165508 4.96556587 14.92385476 +N 6.74282216 3.4206122 17.77845423 +N 7.06031646 2.45863491 16.9402076 +H 7.3956303 3.65802422 18.52063255 +H 6.11064529 4.14652216 17.43911981 +H 8.07107994 1.88102988 17.08649063 +N 9.22640386 1.25036317 16.59976127 +C 10.11816442 0.7405476 17.64228977 +H 11.01556721 0.24265879 17.24984363 +H 10.44575755 1.5771402 18.2718528 +H 9.56467078 0.0247704 18.2629929 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2551, +label = "NN=[Pt] + C#[Pt] <=> C=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.42548e-08,'m^2/(molecule*s)'), n=0.761608, Ea=(171.025,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01507, dn = +|- 0.00192662, dEa = +|- 0.0121338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,T} +7 H u0 p0 c0 {6,S} +8 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04846696 1.61019547 12.57196527 +Pt 2.89191012 1.62909774 12.651104 +Pt 5.68100232 1.63919255 12.61986863 +Pt 1.42269885 4.07846873 12.5790918 +Pt 4.26669878 4.09710858 12.59298408 +Pt 7.09250765 4.08420864 12.64703221 +Pt 2.83971645 6.55141447 12.60949987 +Pt 5.67969308 6.50721958 12.66438146 +Pt 8.53226366 6.5440111 12.63770757 +Pt 0.06033003 -0.04552544 14.99260506 +Pt 2.83871255 -0.05172905 14.96246868 +Pt 5.64128382 -0.01247332 15.07485116 +Pt 1.46337977 2.44798447 14.92155342 +Pt 4.17772163 2.45087718 14.97080283 +Pt 7.24531549 2.42686095 14.90173434 +Pt 2.79671371 4.91742634 14.86742057 +Pt 5.6951968 4.85623166 15.10827627 +Pt 8.53710809 4.91297455 14.94538517 +N 5.53768706 2.86981619 17.48590376 +N 4.97957309 3.4750915 16.51525547 +H 6.09848166 3.48375549 18.08955823 +H 6.2032162 1.82128321 17.06391378 +C 6.92820973 0.94062998 16.29180011 +H 7.53430823 0.49374311 17.09878957 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2552, +label = "C=CC=[Pt] + [Pt]N=O <=> C=CC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69479e-11,'m^2/(molecule*s)'), n=0.808934, Ea=(84.9764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04537, dn = +|- 0.00571678, dEa = +|- 0.0360041 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00428858 1.63331225 12.60295797 +Pt 2.81855478 1.60826002 12.60770593 +Pt 5.65897727 1.62681935 12.5930746 +Pt 1.37811485 4.10812395 12.64782635 +Pt 4.23471758 4.093396 12.59949614 +Pt 7.0803313 4.0948611 12.61973113 +Pt 2.82570576 6.53232382 12.58112432 +Pt 5.66540278 6.53297486 12.63629535 +Pt 8.46741698 6.52369942 12.66307103 +Pt -0.03271184 -0.02822257 14.92172284 +Pt 2.762838 0.071607 15.09851367 +Pt 5.66222342 -0.03704957 14.89515543 +Pt 1.42706878 2.45680105 14.92551818 +Pt 4.20749147 2.42998267 14.88791032 +Pt 7.0648675 2.37215891 14.95738561 +Pt 2.81247123 4.89353732 14.93563684 +Pt 5.60998013 4.87500316 14.99403355 +Pt 8.49499641 4.85936941 15.25239358 +C 6.61211998 3.64738357 17.59753957 +C 7.36863401 3.89973871 18.6836075 +C 6.91575724 3.93290551 16.2045284 +H 5.664724 3.12740955 17.73080354 +H 7.03168129 3.57436088 19.66142038 +H 8.32096542 4.41395753 18.63127976 +H 8.07976524 5.80210275 16.71638777 +O 7.67246205 7.62957446 17.9453266 +N 7.35572674 6.90482409 17.03851245 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2553, +label = "NC[Pt] + ON[Pt] <=> NC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.55599e-19,'m^2/(molecule*s)'), n=2.59439, Ea=(45.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01162, dn = +|- 0.00148893, dEa = +|- 0.00937724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00692659 1.64566772 12.57504918 +Pt 2.83344258 1.63438873 12.58596564 +Pt 5.67238454 1.6360589 12.581379 +Pt 1.44615695 4.09499593 12.63379789 +Pt 4.25550259 4.09855525 12.64049027 +Pt 7.05744791 4.09805578 12.63595173 +Pt 2.83909095 6.52430113 12.6189316 +Pt 5.66682943 6.52229639 12.61892085 +Pt 8.49951 6.53445925 12.59122145 +Pt 0.01799363 0.01955492 14.90139506 +Pt 2.85841602 0.00993251 14.91187938 +Pt 5.66343557 0.01641981 14.91672927 +Pt 1.41541919 2.4131622 14.93604707 +Pt 4.26632748 2.43165751 14.90150434 +Pt 7.10399466 2.41842971 14.9303983 +Pt 2.79392564 4.879322 15.01653042 +Pt 5.74009515 4.8876239 15.08775208 +Pt 8.50557596 4.89341133 14.91558334 +N 6.34561375 5.86882109 17.88011145 +C 5.72518593 4.87584539 17.1894535 +H 5.98977144 3.9002139 17.60252351 +H 4.4103672 4.98126367 17.17017142 +H 6.27428622 6.82544539 17.5576508 +H 7.10509526 5.67240934 18.51888716 +O 2.37629409 5.89389717 17.86071775 +N 3.06743878 4.91608191 17.08634563 +H 2.76072927 4.03711116 17.51374336 +H 2.4123472 6.69485683 17.29477856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2554, +label = "CC(=O)[Pt] + N[Pt] <=> O=C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.9459e-13,'m^2/(molecule*s)'), n=1.62048, Ea=(189.608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10185, dn = +|- 0.0124957, dEa = +|- 0.0786976 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,D} +10 *4 C u0 p0 c0 {9,D} {11,D} +11 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02530764 1.6522142 12.65195769 +Pt 2.83040346 1.59561403 12.66168831 +Pt 5.6869195 1.65193841 12.64932949 +Pt 1.42873204 4.06756555 12.56536905 +Pt 4.23489745 4.06747424 12.56447486 +Pt 7.07879431 4.06298555 12.60165651 +Pt 2.8323299 6.54019596 12.58523487 +Pt 5.67118189 6.56553905 12.60044441 +Pt 8.48564002 6.56470514 12.59994604 +Pt -0.01423953 0.00475389 14.92256374 +Pt 2.8311871 -0.00045977 15.12601144 +Pt 5.67555385 0.00144169 14.91917791 +Pt 1.4232616 2.47161028 14.93711306 +Pt 4.2324494 2.4711944 14.93370294 +Pt 7.07234732 2.45825554 15.20796601 +Pt 2.83067486 4.9115975 14.91308268 +Pt 5.60768761 4.91501699 14.80582641 +Pt 8.54651173 4.91239059 14.80788123 +O 7.01490098 1.84126522 18.11298508 +C 7.07071012 4.72083148 17.71119643 +C 7.03719424 2.56476259 17.18967884 +H 7.07012348 4.69918059 18.79554981 +H 8.00935676 4.77308545 17.18629166 +H 6.13419398 4.79589206 17.18537131 +N 2.8354226 -0.37993454 17.15903231 +H 2.0110277 0.02993618 17.59912359 +H 3.65828281 0.03420727 17.59823813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2555, +label = "CC(=O)[Pt] + [Pt]C#N <=> CC(=O)C#N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.15057e-05,'m^2/(molecule*s)'), n=-1.88375, Ea=(117.818,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02521, dn = +|- 0.00320745, dEa = +|- 0.0202004 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *1 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0143775 1.62325252 12.63680719 +Pt 2.83418075 1.61266173 12.58457174 +Pt 5.68766755 1.62365162 12.63649393 +Pt 1.42082054 4.06502859 12.59096932 +Pt 4.24960279 4.06465481 12.59081514 +Pt 7.08234335 4.0396915 12.6338205 +Pt 2.83464494 6.51852682 12.59529725 +Pt 5.66581585 6.51900241 12.58601038 +Pt 8.49645375 6.52177712 12.58301832 +Pt 0.02677235 -0.07187745 14.91565312 +Pt 2.84183268 -0.04630741 14.92470031 +Pt 5.65840664 -0.06606157 14.91647679 +Pt 1.45422277 2.40701495 14.91527841 +Pt 4.23838811 2.40423502 14.91011161 +Pt 7.0968718 2.39784388 15.13614367 +Pt 2.84396926 4.85696515 14.9245983 +Pt 5.66658582 4.87216483 14.90824698 +Pt 8.51907623 4.87787207 14.89909134 +O 7.61325484 4.45548129 18.17959015 +C 5.33401395 3.55095668 18.46752864 +C 6.7441571 3.688629 18.02755327 +H 4.763022 2.91185127 17.79946782 +H 5.36664247 3.09339601 19.46156849 +H 4.89717888 4.55033597 18.5240003 +N 7.46188288 1.4814012 18.09044407 +C 7.25383475 2.07366424 17.0733298 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2556, +label = "CN[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44548e-14,'m^2/(molecule*s)'), n=1.41183, Ea=(19.8787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0344, dn = +|- 0.00435776, dEa = +|- 0.027445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04998116 1.60796903 12.67271312 +Pt 2.80042617 1.61920479 12.58170476 +Pt 5.65929815 1.63099501 12.63367929 +Pt 1.36654234 4.09431611 12.60768669 +Pt 4.235736 4.08953543 12.6195132 +Pt 7.06382379 4.05955762 12.62656913 +Pt 2.83607802 6.54068484 12.64246348 +Pt 5.63838553 6.53824874 12.59844814 +Pt 8.47956546 6.52725498 12.59321254 +Pt -0.05663827 -0.05770448 15.13512865 +Pt 2.79638514 0.07135601 14.93486127 +Pt 5.6071383 -0.05079625 14.91919586 +Pt 1.35400778 2.46050009 14.90482485 +Pt 4.15029684 2.43023228 14.89249361 +Pt 7.00629876 2.3259651 15.07880943 +Pt 2.72892992 4.86736071 14.93195762 +Pt 5.54132113 4.82170791 14.92367413 +Pt 8.43854964 4.90457551 15.04962278 +N 6.99079906 2.62069629 17.16045872 +C 5.93056463 2.01279336 17.97945853 +H 6.14898274 2.18988754 19.03930193 +H 4.97286623 2.47550705 17.73073911 +H 5.84089361 0.93426514 17.81384822 +H 7.89947339 2.30844831 17.50209478 +C 5.07603468 6.92234534 17.04603413 +C 6.28685552 6.32497382 16.48009665 +C 7.01736715 5.1502272 16.5182347 +H 4.44851069 6.24771619 17.63100788 +H 5.23951428 7.88385789 17.53092286 +H 7.00400403 3.99240789 17.12918831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2557, +label = "CCC=[Pt] + CO[Pt] <=> CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05602e-16,'m^2/(molecule*s)'), n=1.56376, Ea=(31.5253,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0403, dn = +|- 0.00509022, dEa = +|- 0.0320581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *3 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03351487 1.6178428 12.61943331 +Pt 2.84631874 1.63339445 12.63889873 +Pt 5.65044205 1.61255281 12.63243695 +Pt 1.40683451 4.05789351 12.58143618 +Pt 4.23969434 4.08660129 12.59078417 +Pt 7.05669109 4.06012418 12.60783914 +Pt 2.77472522 6.54311346 12.67726688 +Pt 5.63909119 6.51137541 12.61045906 +Pt 8.48373581 6.52304041 12.61739133 +Pt -0.01148173 -0.04872514 14.951822 +Pt 2.75468256 -0.06939899 14.91264034 +Pt 5.64046322 -0.11795755 15.10179596 +Pt 1.34352037 2.40541829 14.93604663 +Pt 4.1289353 2.38673791 14.96548226 +Pt 7.05865412 2.36716144 15.02962861 +Pt 2.78755585 4.85467009 14.91127086 +Pt 5.63275533 4.87885639 15.03113301 +Pt 8.48367387 4.84115119 14.88593616 +C 6.07085905 3.40321792 17.72245529 +C 5.00708114 4.15919052 18.53072813 +C 5.72086261 3.26222623 16.24800324 +H 7.03905852 3.91807777 17.77293565 +H 6.21050061 2.39463156 18.13249607 +H 4.07426182 3.59019034 18.57411767 +H 4.79557012 5.13238047 18.08281094 +H 5.36820092 4.31018155 19.54892798 +H 4.46777536 2.67966203 16.5593269 +O 5.00201692 0.19278207 17.03037151 +C 5.48779617 -0.5098632 18.15425396 +H 6.56755081 -0.36516302 18.30269131 +H 4.9554188 -0.08297916 19.02176379 +H 5.27472227 -1.58987364 18.12771886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2558, +label = "C=CC#[Pt] + CC=[Pt] <=> CC[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.31343e-12,'m^2/(molecule*s)'), n=0.661474, Ea=(158.628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02534, dn = +|- 0.00322445, dEa = +|- 0.0203075 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01621293 1.6401686 12.61978647 +Pt 2.83157495 1.59199042 12.63363355 +Pt 5.67615265 1.64013057 12.62231038 +Pt 1.41598186 4.08674137 12.59371263 +Pt 4.24273285 4.08552086 12.59470843 +Pt 7.07580012 4.08163177 12.59809245 +Pt 2.83168586 6.53757186 12.58530477 +Pt 5.67535872 6.5462914 12.6421212 +Pt 8.48486219 6.54409459 12.63511281 +Pt -0.01918047 0.00169698 14.91544783 +Pt 2.82122223 0.02443147 15.19336181 +Pt 5.66833564 -0.00117825 14.91648531 +Pt 1.43465391 2.44603663 14.91206613 +Pt 4.21708228 2.44633462 14.92203848 +Pt 7.06929961 2.40684313 15.08633969 +Pt 2.82347264 4.90402631 14.92323371 +Pt 5.60116696 4.90068422 14.95550934 +Pt 8.53488365 4.8960735 14.94961389 +C 7.08020924 4.52177768 17.47646614 +C 7.10933012 4.05547853 18.72182169 +C 7.06687953 4.14146375 16.14082872 +H 7.0763956 5.90272657 17.38197493 +H 7.11635095 2.98544078 18.90805921 +H 7.13593835 4.71384122 19.58199263 +C 1.90256747 0.45731196 18.09628042 +C 2.93476227 -0.1811704 17.20131428 +H 1.97284242 1.54915568 18.01217159 +H 0.88359609 0.17224866 17.82812114 +H 2.08667147 0.19213663 19.14480354 +H 3.96333528 -0.03597632 17.5478707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2559, +label = "CN[Pt] + NN=[Pt] <=> NN[Pt] + 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12174e-05,'m^2/(molecule*s)'), n=-0.248194, Ea=(122.952,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03181, dn = +|- 0.00403438, dEa = +|- 0.0254084 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} {6,vdW} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {1,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0173816 1.64597799 12.62444852 +Pt 2.82266897 1.63821437 12.56823276 +Pt 5.66962646 1.6499513 12.59730843 +Pt 1.394917 4.10414097 12.63743477 +Pt 4.25105062 4.08961041 12.57506626 +Pt 7.09787485 4.07434873 12.70240882 +Pt 2.82996511 6.54115292 12.58411911 +Pt 5.66188008 6.53603941 12.58018932 +Pt 8.47947463 6.5130924 12.62059306 +Pt 0.00840892 -0.01058101 14.90437002 +Pt 2.80703942 0.03474552 14.91020968 +Pt 5.65110064 0.01682455 14.86516271 +Pt 1.43492543 2.4534268 14.90859465 +Pt 4.2077522 2.46800169 14.89965246 +Pt 7.04727902 2.44668532 15.04360205 +Pt 2.85086814 4.91420121 14.91414966 +Pt 5.62947037 4.93068266 14.91550147 +Pt 8.51923976 4.93652015 15.12217275 +N 6.91217468 2.29242823 17.06503563 +C 7.91552028 2.72136177 17.88278194 +H 7.66341201 2.76017484 18.94795106 +H 8.90262911 2.30900139 17.6588296 +H 8.13922635 3.97439221 17.60955479 +H 5.97520757 2.47362828 17.41240182 +N 9.53912359 5.62256596 17.71813139 +N 8.44124539 5.13806658 17.13808009 +H 9.4892477 5.76406304 18.72167924 +H 10.46126267 5.46714536 17.30039856 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2560, +label = "[Pt]CCC[Pt] + NO[Pt] <=> [Pt]CCC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.724e-07,'m^2/(molecule*s)'), n=0.813938, Ea=(133.919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04169, dn = +|- 0.00526239, dEa = +|- 0.0331424 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {15,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {16,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {7,S} +16 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03672521 1.67271318 12.62872213 +Pt 2.84002607 1.66350544 12.61524227 +Pt 5.65191941 1.67523666 12.66665552 +Pt 1.40868813 4.10962934 12.58880708 +Pt 4.23946487 4.09060007 12.62870393 +Pt 7.06509467 4.08776908 12.63618315 +Pt 2.82313592 6.56129318 12.5852704 +Pt 5.64988555 6.56358452 12.58088181 +Pt 8.484463 6.55962814 12.57895537 +Pt -0.01419931 0.03456959 14.91517286 +Pt 2.81800189 0.04030184 14.9117565 +Pt 5.64537475 0.0266782 14.90193193 +Pt 1.42062528 2.49939004 14.89819702 +Pt 4.20578884 2.49839714 15.12421225 +Pt 7.07881267 2.51159729 15.12546774 +Pt 2.81499801 4.95733741 14.91613531 +Pt 5.64368502 4.97566844 14.91279944 +Pt 8.49372559 4.96852737 14.90798197 +C 5.623708 2.03870301 17.73536406 +C 6.78986652 2.73284598 17.07515749 +C 4.27474638 2.55797774 17.21306758 +H 5.67121694 2.21089189 18.82237076 +H 5.67558575 0.95761532 17.56694984 +H 6.98281977 3.74188104 17.45773985 +H 7.90738761 2.15040367 17.60714329 +H 4.1072043 3.59996079 17.49554739 +H 3.44935035 1.9457672 17.5832061 +O 0.1751377 1.70925886 18.39867487 +N 0.58920559 0.48662144 18.05608577 +H -0.11406928 -0.24473137 18.1738588 +H 1.09779366 0.43413842 17.16150392 +""", +metal = "Pt", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..f336b11aa0 --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/dictionary.txt @@ -0,0 +1,13100 @@ +vacantX +1 X u0 p0 c0 + +CC(=O)C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(=O)OO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCCON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +COC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +COON +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CNC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +C=C(C)C(=C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +CC(C)=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NC=C=C +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C(O)CC=O +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=CC=CC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +1Ou0p2c0{3,S}{4,S}2Ou0p2c0{3,D}3Nu0p1c0{1,S}{2,D}{5,vdW}4Hu0p0c0{1,S}5Xu0p0c0{3,vdW} +1 X u0 p0 c0 {4,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,vdW} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +CCC(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} + +C=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CNNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(O)C(C)=O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +O=CNN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +O=NNN=NC +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +CCC=C=N +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CN=NC(C)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +OCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CCCC=N +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +OON=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} + +CONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=CC(=C)O +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC(=C)CN +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +N=C=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} + +N=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +CC(O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CN +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {4,D} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +NCC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=CCOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)C(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +OC(=C)C=N +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +N=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +N=C=C=N +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +CCCN +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +ONOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=CCC=CC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C=C=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC#N +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)OCO +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C=C(O)OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=NC=C=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +CN=CN +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +N=NN=N +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,D} {5,S} +4 N u0 p1 c0 {2,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +NC=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +NON=N +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +1Ou0p2c0{3,D}{6,vdW}2Nu0p1c0{3,S}{4,S}{5,S}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +C=C=COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CCC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CC=CCO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=C=CCO +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +O=CCCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CC=COC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CN=NC=C=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=C=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +ONO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(O)=C=O +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCCCC +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CC(N=C)O +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(ON)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(=O)ON +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +OCN=C +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +C=CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CC(=O)C=N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +ONNN=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCCNO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCC(=O)N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)OC=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} + +NNC(C)C +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +CN=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +N=NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +OONN=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +OCCC=N +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CCOOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +NCN=C +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)OC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NC=N +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +C=C=C=C=C=C +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CCOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N=C=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CC(N=O)C +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +CCC(=O)CO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CC(=C)NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCCO +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +[O-]N=[NH+]CO +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C=CC=C=C +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=NNC=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C(O)C=CC +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=C +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]OC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +C#CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +OON=N +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +COC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +COCOOCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +COCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NNN=N +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C=NN=N +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CN=NC +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CNNO +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C=CCO +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +NCC=C=C +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CN=NN=C +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +N=CC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +O=NNNN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=C(O[Pt])O[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CNC(O)C +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CCCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +CNN=NC +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OC(=O)N=C +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(NN)O +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +C=CCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +NOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +O=NN=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} + +NONN=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC(O)N +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +NNNN=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COCONC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} + +CN=NCC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=NOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} + +C=C=C=C +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +OC=N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC=CCC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +CCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CON=NC +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +COCOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=COC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)C=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +NOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} + +CC=CC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CC(C)=CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +ONN=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +CCOC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC(C)OC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CNC#N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NCOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NCCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(O)O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +N=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} + +C=CCC(=C)C +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C(C)OCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CC(NN=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +C=C(O)O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CNC(=O)C +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(C)=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +NOC=C=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCOCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CN=NON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC=CN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CC(=O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C=C(C)C(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCOOCC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +NCC(C)C +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} + +NNC(=O)O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CN=NOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=CON=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC(C)OC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CNNN +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +ON=CC=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CCC=N +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +O=C=C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} + +CCOCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=NC(=C)C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=CO +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +ONN=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CC=CC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CCCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CCOCCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CNCCO +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NC=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CCC(=O)C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +OCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +ONC(=C)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +NOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +CC([NH+]=N[O-])C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +O=NNOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +C=CCC(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CNC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +COCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)O +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CC(O)C=O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +OCOC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC(O)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)O +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +NNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NC=CC=C +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +O=C=CO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CCOOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OCON=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +O=NC(=O)C +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[Pt]=CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=CCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +O=NN[NH+]=N[O-] +1 O u0 p3 c-1 {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p0 c+1 {3,S} {6,D} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 N u0 p1 c0 {1,S} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC(N=N)O +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +O=NNOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} + +CN=NC(=C)O +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCC=C(C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} + +O=CC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +N=C=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O-]N=[NH+]OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} + +NONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COCOOC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {8,S} +4 O u0 p2 c0 {8,S} {14,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} + +CC(=C)C#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC=COCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NC=CN +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} + +CCCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +NCC=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +OCCN=N +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +N=CC#N +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +NN=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +1Nu0p1c0{2,T}{3,vdW}2Nu0p1c0{1,T}3Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 N u0 p1 c0 {2,T} + +CC=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +COCOCC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +CN=NCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +N=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CN=NC(=O)C +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C(C)C(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CNCO +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +ON=C=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +C=CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=C=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CCOCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +OC(=C)N=O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +NC=C=C=C +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=C=C=C=C +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC=CC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +[O-]N=[NH+]C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +OOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +ONC(C)C +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CC(C)=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CCCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CNN=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +N=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)C(C)C +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C=CO +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=COOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NNOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +NC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OCCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +CC(C)CO +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NNCC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +COCOON +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C=COC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +OCONN=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CC(C)C(C)O +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +NC=C(C)C +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +C=C=C(C)C +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=C(O)OC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} + +CCCN=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +NOCC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CC=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +OC(=O)ON=N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +OC(=O)C#N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} + +CN=NOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +CN=C=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +ONC=C=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +OC(=C)N=N +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +C=C=C=CO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CCCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CNCN +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CN=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C=CC(=C)O +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC=C(C)O +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CC(=O)C(C)C +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +ON=C=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} + +CN=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C=C=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +OCCN=O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=NC=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +NOC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +OONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=CCC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=C(C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=CC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NN +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C=CC=CC +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(=C)NN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]C#N +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +NN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=CCCO +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CC=COC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +NOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} + +C=C(C)OO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=COOC=O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CCCC(C)C +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} + +C=NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CC=CC=N +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NN +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=COC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} + +NCC#N +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +C=CC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCNN +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NNOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +C=C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NNC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)CC +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +O=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CCC(=O)NN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} + +C=C(C)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +COOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +ONC=O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=C(C)CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +CCN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +ONCC=C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +ON=C(C)C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +OCC#N +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +O=C=CC#N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} + +1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +COCOC(C)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {4,S} {17,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N=C=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CCC(=O)N=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(=O)OC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +CC(C)=C(C)C +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +COCON=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} + +CCC=NC +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CC(C)CCO +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +C=C=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC=CNN +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} + +OC(=C)NN=O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +NN=CC=C +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +CN=C(C)C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(N)C +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +CC(=NN)O +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +COCOOCOC +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +CCOC(C)=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCNO +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +C=CCOC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCC(=O)NO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=CC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} + +CN=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NNC=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=NC=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CN=NC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CN=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +NCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +C=CCCO +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +NN=C=N +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CC(C#N)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CN=NN=NC +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CCC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=CC=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=C=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +C=C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +ONOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} + +O=NC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +[O-]N=[NH+]CCO +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C(=C)C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +O=CC#N +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} + +CC(=C)NO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=C(O)CO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +CNCC=C +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCCN=NC +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +ON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=COOC(=O)O +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} + +CCC(=O)NN=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCC(=O)C(C)C +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C=C=CCCO +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +CC=CNO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +O=C(O)OCO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +C=C(O)OC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +OCCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +N=C=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CCC(=O)N=N +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} + +ON=C=C=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +O=C(O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +O=CCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +COCOC=C=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +ONC=N +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCCNC +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C=C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CONC +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=NNC(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +O=C=CCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +NN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +NCN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCC(=O)OO +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +OCONO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NNNN +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[O-]N=[NH+]O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} 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{9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C=C=C=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CC(N=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CN=N[NH+]=N[O-] +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +ON=NO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=O +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} + +CC(=C=N)O +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +C=C=CC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +[O-]N=[NH+]OO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {3,S} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +C#CO +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +COCON +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +N=C=C(C)C +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +OC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} + +N#CC#N +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} + +C=C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + 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H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +COCOCCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {5,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +CN=NC=C=O +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NC=C=N +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} 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H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NN=NO +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CC(=O)CN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=NC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CC(N=C)C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCCC(C)=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CCC(=O)C#N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,T} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CCCC=C +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +COC(C)C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C=COC=N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CNC=N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CCOC=N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +COOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +OCN=O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=CC=CC=C +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +COCOO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +CC(=C)ON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]ON +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +OON=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +O=NC=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} + +CN=NC(O)C +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +C=C=CC(C)O +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]N=N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +O=C=C=CC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC(=C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC(CN)O +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +C=C(C)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CNN +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +[O-]N=[NH+]N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +NNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=N +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +NC=C +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CCC(=O)ON +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +NCN=N +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCOON +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NNNO +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CCON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=C=C=C(C)O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CCC +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CNC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CCOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +OCN=N +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC(=O)CO +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CCCCN +1 N u0 p1 c0 {4,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} + +NN=NN +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C(N=N)C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=COC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCCOCOC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +COCOC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +C=CC(=O)O +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +C=C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)CCO +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +CC=CON +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NC=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=C(O)C(=C)O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=CC=CO +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CCC(=O)CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +CCC=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +OCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C=C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +O=C=CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NNC(=C)O +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +ONN=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=NC(=C)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C=COCCC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +ON=CC=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(=C)N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=C=COC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C(O)C=O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +CN=NC(=O)CC +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CC(O)C(C)O +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +C=C(C)O +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CNC(=C)C +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C=N +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CC=CC(=O)O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C=C=N +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +ONNO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +COCONN +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)C +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +COCOC(C)=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CC(C)O +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)C(=O)CC +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} + +OCCNN=O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +OO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +N=CC(C)C +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC#N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} + +CC(C)CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CCCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CN=NCN +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +CC(O)C(=O)O +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCCC=C +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NOC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=CCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OC(=C)C#N +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OC(=O)N=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +COCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=CCC(=C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CNC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CC=CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CC(NN=O)C +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CN=NN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} + +CNOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCOOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +OCCCCO +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +ONC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +C=CC(C)O +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=C(C)C(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +N#N +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NCCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +CC=CO +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +N=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NCN +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CN=NOC=C +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CC=C=N +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NNN=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=NN=C +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +COCONN=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C=COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +CC=N +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CN=NCC=O +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC(O)C=C=O +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O=CCN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=C=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +COCONO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CNC(C)C +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +CC=COC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +CC=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C=CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CCCOCC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +CC(=O)C(C)=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=C(C)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +OC=C=N +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CC=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +O=COC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} + +O=CO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +NCOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +CC(=O)C#N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +NOON +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=CCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CC(=C)N=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NC#N +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NCO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CNNC +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(O)CC=O +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +OCCC#N +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC=CN +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +O=C(O)C(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=CC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC(=O)OCOC +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CCCC(=O)CC +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +CC(=O)C(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CN=NN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +1Nu0p1c0{2,T}{4,vdW}2Cu0p0c0{1,T}{3,S}3Hu0p0c0{2,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +NCCN +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CC(C=N)O +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC=CN=C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CCCCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +[O-]N=[NH2+] +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CCCCCO +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +OCOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +COC=N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)=CO +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCOC(=O)CC +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CN=NCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CCCCO +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=CC=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +[O-]N=[NH+]CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +NOCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(C)C(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +O=NC#N +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +C=C=C(C)O +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CN=NNN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=C=C=CC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C(O)OOCO +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +ONC=C=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=N +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +C=C=C=C=N +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +C=COOCOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CC(=O)C(C)O +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CN=CC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +ON=C=C +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NNN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=COCCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CC=NO +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NNCCO +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +NC(=C)O +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C(C)C +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +NCNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +NN=C +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +OCCN=C +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=CC=N +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NCC=N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=C(O)C(C)O +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +OCC=N +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CC(=O)N=C +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C=CC +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CCC=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C=CON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCOOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=C=CC(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=O +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +CC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +N(C#N)N=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +C=COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +COCOCN +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} + +ONCO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +C=C=CC=N +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +N=NOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} + +CC(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +NOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +OCON=N +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=COC(=C)C +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +COCOOC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +NNCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(O)CO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} + +C=NC#N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[O-]N=[NH+]C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +NNC#N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +NNOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(=O)C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +CNOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +O=COC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} + +1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +O=CCO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +O=C(O)OOC(=O)O +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CC(O)=CC=O +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=NN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +NNO +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C=COC(=O)CC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CN=NNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +NC=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCN=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=CCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CN=C=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C=O +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +OC(=O)ON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +O=C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} + +CCCN=C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NCNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +ONC(O)C +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +OCON=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} + +COCOOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[O-]N=[NH+]C=CC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +NC=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=CN)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +CC(O)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +COCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +CCN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=NC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} + +C=C(O)C=C=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=C)C +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C=CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CCC=C(C)O +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +O=C=CC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CC(N=N)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +O=O +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CC=COCC +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CN=NOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CNN=N +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +ONC#N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OC=C +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +NOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=C=C=O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +C=C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CNCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +O=CCC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCC=NN +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +COCON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C=COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +ON=C=C=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} + +CCC(=O)OC(=O)O +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,S} {14,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {3,D} {5,S} +8 C u0 p0 c0 {1,S} {2,S} {4,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CC=CCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +O=NNC(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +OCCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NN=C=C=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CC(=C)C=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=COOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(C)=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +CCN=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[O-]N=[NH+]OCOC +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +CN=N[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)NN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCCNO +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NN=CO +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +ON=CO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CCC(=O)NC +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +C=COC(C)C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCONC +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} + +OCNN=O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C=CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=C=COCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +N=CC=N +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CCCC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +OCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +NNCN +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CN=NC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCOC(C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(C#N)C +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +[O-]N=[NH+]CCC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=C)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]NC +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +O=C=CCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C=C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +ONOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +ONCC=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O=C=CC=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CCCNN +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NN=CN +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(=O)NO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C=C(C)CCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +ONC=C +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CCC(=O)N=C +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +NN=C(C)C +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +CC(C)=C(C)O +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} + +COCOC(C)C +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CCC(=O)C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +CC(O)=C(C)O +1 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O=COCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +NOCCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCC=NO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O=CCNN=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +NOC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +NN=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +ON=C +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CCOC=C=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CNC=CC +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +O=CCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +CN=C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O=NNN=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} + +CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C=CC=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CC(C)OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +C=COOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +O=CC=CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u0 p0 c0 {2,D} {4,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +OC(=O)C=N +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NN=C=C +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +CC=CC=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 C u0 p0 c0 {4,D} {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +NNCO +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +C=C(C)OC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CN=NC=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C=COC=CC +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCCC(C)O +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} + +C=C(C)CO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +NNC=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=NC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +N=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +C=C=COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C=C(C)OCC +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +N=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +ON=C(O)C +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..2bb46d5190 --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_foundation_441_BEEF_vdW/reactions.py @@ -0,0 +1,52977 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_foundation_441_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For the reactions that model succeeded on for Pt111 we +reoptimized each successful configuration using Quantum Espresso at 4x4x1 k-points and 40 Ry ecutwfc""" +entry( +index = 0, +label = "O=CC[Pt] + N=[Pt] <=> N[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00367e-13,'m^2/(molecule*s)'), n=1.7012, Ea=(96.3149,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03659, dn = +|- 0.00462943, dEa = +|- 0.0291561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0112584 1.61179918 12.57738602 +Pt 2.83677943 1.60612447 12.58820901 +Pt 5.6685435 1.61468748 12.58691793 +Pt 1.42565756 4.09608188 12.55792579 +Pt 4.26927337 4.07631833 12.62436278 +Pt 7.07464524 4.07568635 12.61582883 +Pt 2.86679696 6.54623067 12.6505207 +Pt 5.67344508 6.49679854 12.63034565 +Pt 8.46872804 6.54785188 12.65296289 +Pt -0.0300112 -0.0763957 14.96991918 +Pt 2.88810079 -0.09911127 15.02660841 +Pt 5.67362696 -0.06047048 14.93646929 +Pt 1.4361627 2.48618365 14.85437753 +Pt 4.24845981 2.3683017 14.89968705 +Pt 7.10770367 2.36966433 14.88867275 +Pt 2.83539568 4.83700743 14.92527528 +Pt 5.68677105 4.72686728 15.08941654 +Pt 8.53975745 4.83679573 14.91466006 +O 4.02517446 5.48132999 18.4548142 +C 5.87664811 4.49225757 17.18376367 +C 5.02572353 5.52628073 17.80025914 +H 6.9283185 4.68332661 17.39878605 +H 5.56115314 3.49640578 17.50362703 +H 5.4516481 6.67565205 17.33534186 +N 1.40244824 0.23535389 16.41304345 +H 1.3721337 1.11746205 16.9454193 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87301e-10,'m^2/(molecule*s)'), n=1.41369, Ea=(260.315,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05657, dn = +|- 0.0070895, dEa = +|- 0.0446495 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02071886 1.61080426 12.69870268 +Pt 2.82069129 1.6420956 12.56715615 +Pt 5.67833406 1.64396724 12.62088571 +Pt 1.39839496 4.09200098 12.61008867 +Pt 4.23368636 4.09342039 12.58616211 +Pt 7.09379753 4.07501942 12.58474641 +Pt 2.85149753 6.55341113 12.64890226 +Pt 5.63822093 6.55920057 12.62963457 +Pt 8.50271966 6.5321599 12.60382364 +Pt 0.0162251 -0.00719215 15.26079691 +Pt 2.84889347 0.04154846 14.89006686 +Pt 5.6572202 0.01164613 14.92272321 +Pt 1.44570247 2.45783965 14.92563809 +Pt 4.21985806 2.43922369 14.90866688 +Pt 7.08513597 2.44246668 15.10330659 +Pt 2.81235761 4.90391105 14.91851562 +Pt 5.64213712 4.88567956 14.86879881 +Pt 8.51771205 4.93505534 15.06914185 +C 6.83748771 4.29188885 17.59977915 +C 5.60640264 5.92093929 17.86068474 +C 7.0181409 4.17651531 16.17754786 +H 6.21616829 3.53664105 18.07625946 +H 7.69741493 4.61217583 18.18601431 +H 6.36218651 6.42257651 17.2698599 +H 4.87055949 5.24300026 17.46056526 +H 5.63370351 6.05303863 18.93816316 +C -1.10931541 -0.21675438 18.10388078 +C 0.12438538 0.00439433 17.26557766 +H -1.8123763 0.60273985 17.91086768 +H -1.62557029 -1.14702785 17.85960626 +H -0.86338685 -0.20840028 19.17245685 +H 0.74768505 0.82872842 17.61745078 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2, +label = "C[Pt] + N=C=[Pt] <=> C=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24881e-13,'m^2/(molecule*s)'), n=1.19638, Ea=(145.513,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04758, dn = +|- 0.00598919, dEa = +|- 0.0377197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *1 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00796417 1.60996345 12.61334779 +Pt 2.83493518 1.62833416 12.57676073 +Pt 5.66890592 1.6296779 12.59065663 +Pt 1.41873807 4.08172886 12.56992101 +Pt 4.26414494 4.08923767 12.62301893 +Pt 7.05484208 4.09744541 12.63619354 +Pt 2.85233409 6.54194359 12.62687203 +Pt 5.65006187 6.51931114 12.66365098 +Pt 8.49829935 6.5342481 12.58090064 +Pt -0.02263929 0.0233796 15.10065377 +Pt 2.85302785 0.0125493 14.89661076 +Pt 5.64865249 -0.00705722 14.91100461 +Pt 1.43242937 2.46277231 14.90717915 +Pt 4.24096806 2.43315563 14.90384735 +Pt 7.09695095 2.43994864 14.90537814 +Pt 2.8175842 4.88416847 14.89996362 +Pt 5.6912669 4.90382072 15.10721972 +Pt 8.53080685 4.8998962 14.90875954 +C 5.6530522 4.89950906 17.02736904 +H 6.52554324 5.22649406 17.59377593 +H 4.89837643 4.32806984 17.56816563 +H 4.82030363 6.34895426 17.3596189 +N -0.37638427 0.81114615 17.93688634 +C 0.02488055 -0.00725113 17.08458764 +H -0.22338094 0.59800248 18.92239463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 3, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68286e-08,'m^2/(molecule*s)'), n=0.501186, Ea=(170.161,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02187, dn = +|- 0.00278759, dEa = +|- 0.0175562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03697526 1.66188954 12.6680513 +Pt 2.79985585 1.64950476 12.61072086 +Pt 5.6442185 1.62554201 12.5969868 +Pt 1.39653642 4.06935879 12.61950806 +Pt 4.23796896 4.10467776 12.63119158 +Pt 7.02737309 4.07511942 12.64848914 +Pt 2.80576885 6.50574477 12.6087507 +Pt 5.62297841 6.50589583 12.62174389 +Pt 8.46075303 6.51989375 12.56392207 +Pt -0.08291958 0.01490404 14.90422703 +Pt 2.76985177 -0.01330198 14.85277188 +Pt 5.5920304 -0.05036468 14.88635794 +Pt 1.19735637 2.38694114 15.13351243 +Pt 4.20083789 2.36684704 14.86098546 +Pt 6.98229993 2.40523655 15.10135046 +Pt 2.76771909 4.98880665 15.03250695 +Pt 5.61790668 5.01956766 15.27682926 +Pt 8.42732982 4.90446044 14.88064249 +C 6.24965626 3.91096635 17.7289821 +C 5.87094089 5.34416297 17.368507 +C 5.72902237 3.27650445 16.42294085 +H 5.76236314 3.52651103 18.63141248 +H 7.3291245 3.77737467 17.82329856 +H 4.90220174 5.66325161 17.74477699 +H 6.64423024 6.09400727 17.51763295 +O 3.20899315 3.13856579 17.31314465 +N 2.75471827 3.25076168 16.0749389 +H 4.41937111 3.04794381 16.99052156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 4, +label = "O=CC[Pt] + CO[Pt] <=> 1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.2169e-20,'m^2/(molecule*s)'), n=2.63121, Ea=(-0.758523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03805, dn = +|- 0.00481157, dEa = +|- 0.0303031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {12,S} {13,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00218377 1.62964964 12.55935799 +Pt 2.82467878 1.60869321 12.57319157 +Pt 5.67005729 1.59443937 12.60679921 +Pt 1.43504645 4.08369219 12.62913712 +Pt 4.23030725 4.08100997 12.61153226 +Pt 7.04455765 4.08716556 12.61647635 +Pt 2.81559395 6.51624548 12.64033379 +Pt 5.66095746 6.50526327 12.59738408 +Pt 8.50588205 6.5266305 12.62639681 +Pt 0.00345793 0.00740632 14.85933817 +Pt 2.80569392 -0.03588257 14.90366199 +Pt 5.64783588 -0.01494368 15.04130195 +Pt 1.39846619 2.39688886 14.90410727 +Pt 4.24493397 2.3823438 14.84976584 +Pt 7.09336209 2.42798786 14.90421596 +Pt 2.82946864 4.84079275 15.05764887 +Pt 5.65969603 4.86876936 15.05304955 +Pt 8.46703329 4.84355191 14.90355093 +O 3.19438102 3.59687279 17.88321963 +C 5.08001134 4.92355594 17.06328516 +C 3.69882562 4.38180312 17.13214127 +H 5.08843707 5.97424152 17.36309787 +H 5.75495935 4.32040476 17.67345414 +H 2.65665129 5.35193665 16.60558238 +O 9.84891866 7.08508561 17.06488188 +C 10.11007944 8.17811312 17.92740439 +H 11.10456624 8.62024389 17.76278734 +H 9.34932003 8.96323992 17.84581026 +H 10.07860335 7.77040738 18.94749175 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 5, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> [Pt]CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24281e-07,'m^2/(molecule*s)'), n=0.518739, Ea=(76.8948,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01492, dn = +|- 0.00190765, dEa = +|- 0.0120143 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01158889 1.66838368 12.66793633 +Pt 2.81793387 1.66668499 12.58348495 +Pt 5.68971052 1.64469985 12.61654333 +Pt 1.47533801 4.07846376 12.70956077 +Pt 4.24981054 4.11745997 12.6006788 +Pt 7.10571026 4.12090635 12.60180803 +Pt 2.88391317 6.53215208 12.72531184 +Pt 5.65013049 6.5762413 12.59815264 +Pt 8.53944656 6.55302367 12.55359352 +Pt -0.03579602 0.12090584 15.14090887 +Pt 2.90407737 0.02890832 14.82457148 +Pt 5.69401242 0.01633458 14.94505202 +Pt 1.35213347 2.51458165 15.15928006 +Pt 4.21695871 2.45151048 14.89185941 +Pt 7.02347975 2.61393534 15.01192852 +Pt 2.90007633 4.92310085 15.38472384 +Pt 5.6960949 5.04461622 14.93018813 +Pt 8.61260589 5.01475768 14.90083249 +C 5.27614138 3.55115869 17.41415196 +C 6.7142004 3.3374375 16.8625961 +C 4.51151597 3.96634515 16.1633438 +H 4.85287066 2.64062706 17.8516713 +H 5.27227691 4.33924194 18.17678902 +H 7.41479669 4.09709697 17.21530276 +O 0.08584633 1.37402972 19.01298942 +C -0.0348323 1.60761659 17.84442365 +C 0.81410292 1.2204436 16.69370287 +H -1.04889823 2.28567777 17.49847841 +H 1.67923327 0.71571957 17.13727487 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 6, +label = "CC[Pt] + C=CC#[Pt] <=> CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.81578e-17,'m^2/(molecule*s)'), n=1.65191, Ea=(231.037,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0202, dn = +|- 0.00257705, dEa = +|- 0.0162302 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119392 1.60643438 12.63133144 +Pt 2.81776556 1.63653624 12.57417025 +Pt 5.65048027 1.63555297 12.58724728 +Pt 1.40381302 4.08644032 12.5708767 +Pt 4.25146422 4.10085114 12.62956393 +Pt 7.04782422 4.10018031 12.61507634 +Pt 2.84416087 6.55516404 12.64753031 +Pt 5.63521343 6.53337202 12.65167566 +Pt 8.48361796 6.53616336 12.57591074 +Pt -0.09804205 0.0052522 15.10184849 +Pt 2.82591082 0.00506132 14.88117801 +Pt 5.58916995 0.00031941 14.91193238 +Pt 1.39366636 2.47763963 14.90795086 +Pt 4.20188015 2.43752262 14.90209455 +Pt 7.03513161 2.48043138 14.89446592 +Pt 2.7649305 4.87102824 14.91189964 +Pt 5.64040755 4.87756639 15.10033505 +Pt 8.4759394 4.90302661 14.91344562 +C 4.79451023 4.26496912 18.0049161 +C 5.67124142 5.10108976 17.10863932 +H 3.74519845 4.29297104 17.70375005 +H 4.8773755 4.59499397 19.04830178 +H 5.11660857 3.22130995 17.95747745 +H 6.68734433 5.25593943 17.48952828 +H 5.25496791 6.27452243 17.16655586 +C -0.34873392 0.31213102 18.23023191 +C -1.50458003 0.99574241 18.43990858 +C 0.14417171 -0.02338187 16.94701178 +H 0.26070104 0.01898228 19.08250144 +H -2.14926587 1.26141694 17.6115578 +H -1.80253731 1.27957459 19.44207683 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 7, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.00095e-14,'m^2/(molecule*s)'), n=1.81593, Ea=(96.8579,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03244, dn = +|- 0.00411254, dEa = +|- 0.0259007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01087518 1.60788527 12.63410654 +Pt 2.83402812 1.63875926 12.57711712 +Pt 5.65902564 1.65541761 12.57654468 +Pt 1.44870188 4.0935737 12.63064699 +Pt 4.2517814 4.11193218 12.63832027 +Pt 7.06094174 4.10018198 12.6080745 +Pt 2.82406294 6.54621633 12.57784743 +Pt 5.64542347 6.52718885 12.63992267 +Pt 8.48015908 6.53907031 12.57368339 +Pt -0.05593473 0.07456482 14.97003697 +Pt 2.80768859 0.03112351 14.8900333 +Pt 5.58209647 0.06007709 14.86149414 +Pt 1.4106559 2.45717004 14.93417383 +Pt 4.22248044 2.48209888 14.90083604 +Pt 7.08080805 2.45054069 14.91926803 +Pt 2.74348495 4.91528974 14.95934394 +Pt 5.82241739 4.84331481 15.05443981 +Pt 8.51045813 4.91150124 14.90807822 +C 6.55874024 5.72222557 17.93813142 +C 5.6407431 4.91810885 17.06645983 +H 6.21181474 5.6783641 18.97791336 +H 6.63277463 6.7698648 17.63491268 +H 7.57467418 5.29983849 17.91929458 +H 5.38822278 3.94422914 17.49628125 +H 4.47439777 5.56843248 16.87190307 +O 3.47468247 6.15009753 16.47567368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 8, +label = "CC(C)[Pt] + C=C[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95022e-13,'m^2/(molecule*s)'), n=1.29095, Ea=(185.226,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0082, dn = +|- 0.00105229, dEa = +|- 0.00662731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00046526 1.62816585 12.68505855 +Pt 2.84179683 1.64283112 12.58483154 +Pt 5.69084617 1.65249049 12.61836567 +Pt 1.45768813 4.09919996 12.62762327 +Pt 4.24887455 4.1045002 12.61419606 +Pt 7.11043113 4.05800652 12.61236212 +Pt 2.84465158 6.54494329 12.61193883 +Pt 5.66573387 6.55586295 12.59862179 +Pt 8.50670021 6.54240975 12.57378369 +Pt 0.04641255 -0.0493474 15.0401572 +Pt 2.88237182 0.01574979 14.91129691 +Pt 5.67930462 0.03977984 14.9106891 +Pt 1.45118719 2.4543258 14.92855869 +Pt 4.2575637 2.46450608 14.89987436 +Pt 7.11004466 2.49745697 15.1495454 +Pt 2.86280335 4.9220197 15.08839159 +Pt 5.73854116 4.90580431 14.8714431 +Pt 8.5447716 4.93967485 14.89991648 +C 7.63783514 3.47434587 18.03401547 +C 7.44812017 0.82970195 17.73107628 +C 6.9168854 2.43593907 17.19305819 +H 7.50341357 3.26685117 19.10411273 +H 7.20762407 4.45752354 17.82075653 +H 8.70604688 3.52383511 17.81410118 +H 7.15376959 0.63733437 18.7638286 +H 8.45332009 1.23508148 17.64583337 +H 6.67709039 0.51766629 16.97219246 +H 5.85462864 2.38851818 17.43940054 +C 3.1606864 5.52031499 17.09345454 +C 4.00566569 6.74458277 16.9986912 +H 3.67380611 4.70064704 17.60193135 +H 2.16111158 5.67331487 17.50094371 +H 4.96098843 6.68708652 17.52259187 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 9, +label = "C=C(C)[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3419e-14,'m^2/(molecule*s)'), n=1.65938, Ea=(43.2945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01898, dn = +|- 0.00242279, dEa = +|- 0.0152587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00596567 1.60686898 12.62677002 +Pt 2.81176611 1.66644806 12.55616657 +Pt 5.6496717 1.63496972 12.58433061 +Pt 1.36694778 4.11513515 12.63364742 +Pt 4.25093597 4.11066094 12.63099485 +Pt 7.0689619 4.09130962 12.61562134 +Pt 2.8499037 6.55541142 12.65008529 +Pt 5.64565606 6.53306048 12.61955234 +Pt 8.49718738 6.52578367 12.59515418 +Pt 0.0337664 -0.02660159 15.14769485 +Pt 2.84377239 0.06705634 14.81109824 +Pt 5.64448688 0.00751646 14.9160363 +Pt 1.3894915 2.48734624 14.9138205 +Pt 4.21446214 2.44994001 14.90237117 +Pt 7.06506307 2.42585151 14.88451015 +Pt 2.76627691 4.89974884 14.92246349 +Pt 5.62446853 4.86761721 15.03322718 +Pt 8.41080021 4.93972801 15.15463069 +C 5.43732232 4.1135022 18.00615522 +C 7.57524542 5.22728218 17.09023354 +C 6.10093246 5.01461036 16.99007285 +H 5.85912849 3.10672211 17.90723493 +H 4.36065163 4.04013444 17.85451534 +H 5.63828406 4.47127089 19.02377756 +H 8.05286214 4.49081965 17.74567113 +H 7.8681004 6.24206619 17.37155757 +C -0.67407839 -0.33424231 18.05090966 +C 0.4230909 -0.09419246 17.1180082 +C -0.90701758 0.464849 19.10964505 +H -1.35722002 -1.1489229 17.82828669 +H 1.15064078 0.649968 17.4537526 +H 1.21163441 -1.17973116 17.15353518 +H -1.77209579 0.31909023 19.74578732 +H -0.26132885 1.30585396 19.34078082 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 10, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2479e-14,'m^2/(molecule*s)'), n=1.76242, Ea=(143.276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02495, dn = +|- 0.00317496, dEa = +|- 0.0199958 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0006205 1.61279049 12.63696607 +Pt 2.81941137 1.64456036 12.58126526 +Pt 5.64655466 1.66061136 12.57588241 +Pt 1.43663382 4.1016455 12.63689325 +Pt 4.23700287 4.11867521 12.63920798 +Pt 7.05433184 4.10268514 12.60867283 +Pt 2.81014584 6.552885 12.59022543 +Pt 5.63221383 6.53589375 12.63753912 +Pt 8.46565439 6.54229986 12.5756779 +Pt -0.08149133 0.08198283 15.00067512 +Pt 2.77520073 0.03786976 14.90030122 +Pt 5.54017196 0.07503828 14.86712084 +Pt 1.38123097 2.47600273 14.93808567 +Pt 4.19033248 2.48952171 14.90294508 +Pt 7.05721953 2.45354966 14.92221169 +Pt 2.72329233 4.93868767 15.00294352 +Pt 5.78516352 4.83846587 15.01498089 +Pt 8.48634375 4.92737198 14.92264525 +C 5.66329197 4.92670079 17.0160081 +H 6.37563299 5.58040369 17.52247477 +H 5.49018292 3.98472495 17.53914787 +H 4.47657022 5.59571744 16.96624616 +N 3.47242701 6.17337307 16.47568105 +H 2.7944727 6.56613659 17.13978651 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 11, +label = "CN=[Pt] + C[Pt] <=> C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.55255e-14,'m^2/(molecule*s)'), n=1.82385, Ea=(161.74,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03029, dn = +|- 0.00384512, dEa = +|- 0.0242164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00640729 1.60909609 12.60032074 +Pt 2.841014 1.65303197 12.54828271 +Pt 5.67551176 1.61001194 12.60074085 +Pt 1.39830408 4.10079642 12.65932988 +Pt 4.28704059 4.09890693 12.65955349 +Pt 7.08926272 4.03789874 12.64163793 +Pt 2.84134078 6.51696294 12.59103432 +Pt 5.67461095 6.50476638 12.59052423 +Pt 8.50153675 6.50582346 12.58927216 +Pt 0.04083052 -0.07599166 14.90609691 +Pt 2.85104267 0.04393423 14.83066751 +Pt 5.66247533 -0.07598986 14.90474831 +Pt 1.45337625 2.41388763 14.90816745 +Pt 4.25275611 2.4133211 14.91200757 +Pt 7.09841232 2.28157942 14.96770047 +Pt 2.85390623 4.86161962 14.94632256 +Pt 5.68489297 4.86569627 15.05582269 +Pt 8.51810822 4.8606346 15.04976522 +N 7.10839436 4.86277276 16.58563679 +C 7.12255859 5.80159216 17.71700538 +H 7.99603349 5.59429855 18.34379675 +H 7.17552713 6.83777724 17.36892549 +H 6.20976785 5.67125343 18.3073897 +C 7.11669158 2.2905314 16.97530923 +H 8.03815038 1.96743834 17.46321072 +H 6.21028969 1.94931824 17.47836434 +H 7.10768636 3.67414638 16.96821901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 12, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.00674e-11,'m^2/(molecule*s)'), n=0.827785, Ea=(129.959,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02622, dn = +|- 0.00333467, dEa = +|- 0.0210017 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01828497 1.61462744 12.63221421 +Pt 2.83258284 1.61579546 12.58537148 +Pt 5.67828172 1.6124537 12.62668716 +Pt 1.40624058 4.05926407 12.5691189 +Pt 4.26054611 4.05804168 12.57084544 +Pt 7.0800827 4.06516804 12.58893707 +Pt 2.8339256 6.51852608 12.6028901 +Pt 5.63706145 6.55592622 12.64396167 +Pt 8.52408207 6.553414 12.64577669 +Pt 0.01952751 -0.11556802 15.04719324 +Pt 2.83723196 -0.05269716 14.94680777 +Pt 5.66123421 -0.1117767 15.04723661 +Pt 1.41570038 2.37432492 14.89967803 +Pt 4.24778895 2.37342987 14.9055653 +Pt 7.07214751 2.54271415 14.98664775 +Pt 2.83404544 4.75459896 14.85200397 +Pt 5.65564402 4.87504187 14.90426832 +Pt 8.50675346 4.87222108 14.90522071 +C 8.27824712 2.73216091 18.24373938 +C 8.07592921 3.52672946 19.54228502 +C 6.97817724 2.61932003 17.4488271 +H 9.02980855 3.23046293 17.62369704 +H 8.68051652 1.74017404 18.47537629 +H 7.69596548 4.53060974 19.32995538 +H 9.01939895 3.62850886 20.0857112 +H 7.36154875 3.0293459 20.2048468 +H 6.13889719 2.20904353 18.02918696 +H 6.63929383 3.61277906 17.14283277 +N 7.09320661 0.07059323 16.51455387 +C 7.07635312 -0.82546482 17.67388036 +H 6.18913306 -0.60625197 18.28109861 +H 7.04935994 -1.88530326 17.39098781 +H 7.97495614 -0.64900773 18.27578334 +H 7.06315931 1.4665633 16.80006501 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 13, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64483e-13,'m^2/(molecule*s)'), n=1.73346, Ea=(150.904,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02744, dn = +|- 0.00348754, dEa = +|- 0.0219644 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02243355 1.64159009 12.61455259 +Pt 2.83123434 1.61447423 12.61112217 +Pt 5.67014762 1.65764793 12.62561499 +Pt 1.42830249 4.09199366 12.56752065 +Pt 4.26660954 4.08237584 12.62968332 +Pt 7.07863897 4.09064572 12.62208777 +Pt 2.8344826 6.54008665 12.57128819 +Pt 5.68195071 6.5194572 12.67684679 +Pt 8.47350552 6.56816872 12.62245186 +Pt -0.01258145 0.00772724 14.9155584 +Pt 2.78755621 -0.027341 15.13561204 +Pt 5.71627024 0.01878461 14.89080284 +Pt 1.4222007 2.48232345 14.88222362 +Pt 4.22783207 2.46447005 14.95998945 +Pt 7.16216192 2.50617398 15.08238334 +Pt 2.86569211 4.93963149 14.91424994 +Pt 5.72627838 4.87385788 15.12662625 +Pt 8.59281496 4.94863416 14.86965783 +C 5.5129714 2.989677 17.50480625 +C 6.48003246 3.68673708 16.68090272 +C 4.46335507 2.36818751 16.89628398 +H 5.66617774 2.94250673 18.58448499 +H 7.29626666 4.16673022 17.22569549 +N 1.90961153 -0.08899389 17.93904961 +C 2.78602438 0.29954319 17.04119759 +H 1.97876123 0.21721341 18.90222062 +H 1.10244594 -0.65681217 17.6822915 +H 3.63800868 1.30391307 17.30512989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 14, +label = "CC[Pt] + CC(=O)[Pt] <=> CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76449e-14,'m^2/(molecule*s)'), n=0.519956, Ea=(131.848,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01269, dn = +|- 0.00162472, dEa = +|- 0.0102324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00024382 1.63343173 12.58747385 +Pt 2.8326182 1.63537981 12.57460319 +Pt 5.66659634 1.63418393 12.59127316 +Pt 1.41451258 4.08911903 12.57694619 +Pt 4.26680447 4.09845867 12.63365031 +Pt 7.05243007 4.10049274 12.64985334 +Pt 2.83906391 6.54094485 12.59916459 +Pt 5.66035758 6.52182217 12.63391133 +Pt 8.49747407 6.53543348 12.58889267 +Pt -0.00506339 0.01563587 14.95269955 +Pt 2.84172287 0.01462316 14.8950584 +Pt 5.66392232 0.00074344 14.91672729 +Pt 1.41645854 2.45700359 14.90315834 +Pt 4.23705702 2.43740902 14.89815805 +Pt 7.09231869 2.43133851 14.91977017 +Pt 2.81178963 4.90029596 14.90625449 +Pt 5.6597638 4.90788836 15.16090925 +Pt 8.51200734 4.90342023 14.91690823 +C 5.03130039 3.99183745 18.03098366 +C 5.72310087 4.96020243 17.11574967 +H 3.98848367 3.82445759 17.75746554 +H 5.09049546 4.3224116 19.07398839 +H 5.54910658 3.02712091 17.95132971 +H 6.6470363 5.38735375 17.5172905 +H 4.94451265 6.18045937 17.36555908 +O -1.02786095 -0.45623151 18.26505893 +C 1.00299952 0.89727535 18.26189524 +C 0.09611931 -0.24941238 17.89950406 +H 1.20367458 0.81990431 19.33693763 +H 1.93714391 0.8637445 17.70501336 +H 0.48745546 1.83940152 18.06665098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 15, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41251e-10,'m^2/(molecule*s)'), n=1.63826, Ea=(50.8138,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01728, dn = +|- 0.00220697, dEa = +|- 0.0138994 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00839104 1.59989903 12.63116634 +Pt 2.80675426 1.66026148 12.55726876 +Pt 5.64389453 1.63076234 12.58489296 +Pt 1.36629874 4.10969166 12.6365609 +Pt 4.24452683 4.10730836 12.62555001 +Pt 7.06936371 4.08460341 12.60912407 +Pt 2.84520087 6.55331159 12.65104821 +Pt 5.64262123 6.52952784 12.61764175 +Pt 8.49064743 6.52416779 12.60281307 +Pt 0.00446233 -0.0245829 15.14756515 +Pt 2.82809242 0.06265582 14.82327187 +Pt 5.62978073 0.00300173 14.92200821 +Pt 1.38098388 2.48471912 14.91954822 +Pt 4.20284289 2.44516519 14.89872933 +Pt 7.05436228 2.42363152 14.88348873 +Pt 2.75806817 4.89552098 14.92814631 +Pt 5.6269788 4.84598855 15.0101963 +Pt 8.40082858 4.93752284 15.15492556 +C 5.38942622 4.12514092 17.98375565 +C 7.55633477 5.21210306 17.08661458 +C 6.08101738 5.01740707 16.979665 +H 5.77076428 3.10462652 17.86978967 +H 4.31020401 4.10029782 17.83355234 +H 5.60506104 4.46031168 19.00562014 +H 8.02415074 4.45548558 17.72512246 +H 7.85822431 6.21749619 17.38999658 +C 0.00530462 0.20915302 18.26677879 +C 0.34373398 -0.19293376 17.05051432 +H -0.73151501 1.00119586 18.38135709 +H 0.43035615 -0.21482386 19.17013523 +H 1.24026669 -1.17695088 17.12845335 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 16, +label = "CC(O)[Pt] + O=C=C=[Pt] <=> CC(O)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.96812e-13,'m^2/(molecule*s)'), n=1.76415, Ea=(187.042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03491, dn = +|- 0.00442127, dEa = +|- 0.0278451 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02251992 1.63012351 12.65235209 +Pt 2.8254078 1.6342122 12.57749185 +Pt 5.67281428 1.6449974 12.62461407 +Pt 1.40886977 4.08578478 12.58274509 +Pt 4.24153344 4.08919681 12.58763618 +Pt 7.07269842 4.05653468 12.62577283 +Pt 2.83805052 6.54512988 12.61950981 +Pt 5.6455252 6.5457508 12.61310016 +Pt 8.48652494 6.5365843 12.57243536 +Pt -0.00832592 -0.03056439 14.9822742 +Pt 2.84410591 0.00180958 14.90699711 +Pt 5.619925 -0.00294207 14.89690199 +Pt 1.4077351 2.47018792 14.90022378 +Pt 4.21649037 2.45252108 14.90307783 +Pt 7.03467987 2.48655146 15.15641727 +Pt 2.79884147 4.87869702 14.91306369 +Pt 5.66225936 4.8888319 14.9071481 +Pt 8.48329208 4.91754039 14.91237472 +O 7.9480369 3.33924555 17.82801722 +C 5.88326034 2.23737612 18.06236578 +C 7.15779306 2.37444787 17.27090904 +H 5.26339614 3.13164708 17.93964879 +H 6.12728553 2.14244753 19.12595761 +H 5.31910853 1.36261916 17.74005067 +H 7.75478497 1.30268041 17.20830774 +H 8.77108862 3.423865 17.30698005 +O 0.6994815 -1.22282839 18.97116612 +C 0.39061583 -0.68373819 17.96275369 +C -0.00113116 -0.00401823 16.91592326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 17, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09842e-10,'m^2/(molecule*s)'), n=1.68736, Ea=(102.778,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01366, dn = +|- 0.00174835, dEa = +|- 0.0110111 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02100835 1.61026536 12.59775812 +Pt 2.81174427 1.60798783 12.58792196 +Pt 5.6474476 1.61368222 12.59483133 +Pt 1.40365613 4.08730895 12.54599355 +Pt 4.25143154 4.06971255 12.6198859 +Pt 7.04714272 4.06744952 12.61006118 +Pt 2.84207969 6.54862286 12.64201162 +Pt 5.64261011 6.50367651 12.62993759 +Pt 8.45070466 6.54680062 12.63717696 +Pt -0.05359873 -0.07421212 15.02240243 +Pt 2.8243188 -0.0870155 15.00321339 +Pt 5.63453045 -0.06303141 14.93291473 +Pt 1.37936128 2.47232079 14.8612246 +Pt 4.19255376 2.35425132 14.90413462 +Pt 7.0561643 2.37142995 14.92761265 +Pt 2.77663825 4.83971255 14.89469113 +Pt 5.6066303 4.7100963 15.05473101 +Pt 8.48010339 4.84172175 14.88697414 +C 4.25517386 4.48506306 17.95489114 +C 6.7178044 4.19658002 17.75646729 +C 5.57809288 4.77950157 17.26814016 +H 3.88431977 3.48919129 17.69295651 +H 3.48464571 5.20766729 17.67644596 +H 4.38433493 4.53010847 19.04234344 +H 6.68611457 3.51468322 18.60695988 +H 7.70276475 4.44328342 17.37491822 +N 1.39595588 -0.01230896 16.47425402 +H 1.40776912 0.83679743 17.05182553 +H 1.4435863 -1.32616745 17.00507938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 18, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8719e-11,'m^2/(molecule*s)'), n=0.692724, Ea=(31.8289,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02614, dn = +|- 0.00332431, dEa = +|- 0.0209364 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02000895 1.66682291 12.62107299 +Pt 2.82688286 1.65339024 12.57853786 +Pt 5.67846066 1.64812941 12.65645072 +Pt 1.40946884 4.1106676 12.58433875 +Pt 4.24522295 4.10669598 12.57424184 +Pt 7.07150676 4.07498655 12.63241847 +Pt 2.82278386 6.56863442 12.61155418 +Pt 5.66652252 6.55901563 12.56914182 +Pt 8.51184996 6.57538906 12.62903931 +Pt 0.00302209 0.05616873 14.89652905 +Pt 2.78361831 0.06054517 14.92107402 +Pt 5.61557711 0.02362011 15.01320069 +Pt 1.41198543 2.50805729 14.90307907 +Pt 4.21802352 2.51581775 14.88703408 +Pt 7.05946 2.58070792 15.1500447 +Pt 2.8266155 4.93959289 14.89970634 +Pt 5.63095958 4.98854757 14.90390593 +Pt 8.46995059 4.95363417 14.90560374 +O 8.29348328 2.47041593 17.82718919 +C 6.18693665 3.48019097 18.01856053 +C 7.04949241 2.50930254 17.25259173 +H 5.14280593 3.39796478 17.71634968 +H 6.52003062 4.5109695 17.84863732 +H 6.27483947 3.2696471 19.09053505 +H 6.47803662 1.34880766 17.19513406 +H 8.86329664 1.87713147 17.29914618 +N 5.75971886 0.15610954 17.06824772 +H 4.84241039 0.21791549 17.51079066 +H 6.25399914 -0.63721873 17.47749476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 19, +label = "[Pt]C=CC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.29017e-14,'m^2/(molecule*s)'), n=1.59193, Ea=(142.24,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01554, dn = +|- 0.00198678, dEa = +|- 0.0125127 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01144336 1.64207145 12.62147739 +Pt 2.83636023 1.61539233 12.59586287 +Pt 5.68354097 1.66175147 12.62150766 +Pt 1.44291852 4.09311896 12.5710898 +Pt 4.28517866 4.09032086 12.62759374 +Pt 7.09487112 4.09739025 12.63255812 +Pt 2.86071995 6.54605104 12.57088466 +Pt 5.70961198 6.51905988 12.70258213 +Pt 8.49782536 6.56385041 12.61433471 +Pt 0.04715369 0.01243533 14.93516513 +Pt 2.86139664 0.00453843 15.15430128 +Pt 5.76482385 0.01698045 14.87699173 +Pt 1.44216681 2.47861264 14.88186255 +Pt 4.22946137 2.44718558 14.9197056 +Pt 7.19720551 2.52934296 15.08693788 +Pt 2.9020791 4.94969768 14.90663298 +Pt 5.76878762 4.89798361 15.16225649 +Pt 8.62525541 4.96197824 14.87987182 +C 5.55363702 2.86847502 17.50141595 +C 6.47761513 3.67574541 16.70126449 +C 4.52446506 2.35140594 16.79525767 +H 5.73046385 2.69802108 18.55956863 +H 7.25748902 4.16163457 17.29138083 +C 3.06014217 0.23628052 17.14138547 +H 3.67835677 -0.50793684 17.64698027 +H 2.13750024 0.49078717 17.66834804 +H 3.72562195 1.30727871 17.27586761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 20, +label = "OC[Pt] + O=CC=[Pt] <=> OC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44777e-14,'m^2/(molecule*s)'), n=1.67859, Ea=(79.2556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01677, dn = +|- 0.00214293, dEa = +|- 0.0134961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00484896 1.60281707 12.61942766 +Pt 2.83353937 1.62566674 12.58146432 +Pt 5.67016118 1.60799327 12.62017332 +Pt 1.40897074 4.0719452 12.56226336 +Pt 4.27203122 4.07848257 12.60450874 +Pt 7.05530775 4.0962926 12.61983457 +Pt 2.84367655 6.53131017 12.60867053 +Pt 5.65144596 6.52040895 12.64996966 +Pt 8.51127813 6.53996704 12.60653522 +Pt 0.02527507 0.03096868 15.03079245 +Pt 2.85479309 -0.0076847 14.90348777 +Pt 5.68039049 -0.01094433 14.96852608 +Pt 1.44555205 2.45603423 14.91359679 +Pt 4.24914465 2.43209346 14.90898432 +Pt 7.11064674 2.47086672 14.905846 +Pt 2.83312629 4.85088863 14.85129069 +Pt 5.68296097 4.87716842 15.11659018 +Pt 8.52300354 4.88121856 14.90404222 +O 6.62968834 5.07317166 17.92020847 +C 5.52272874 4.91341472 17.14279548 +H 4.88538825 4.14924691 17.59961232 +H 4.77969314 5.9761647 17.17480339 +H 7.27024178 5.64901174 17.46094623 +O -2.49865715 -0.25083601 17.20483106 +C -1.35147011 -0.17367072 17.71714321 +C -0.08640697 -0.10185826 17.02790364 +H -1.31719937 -0.17380851 18.81760408 +H 0.69652693 0.40098566 17.60247711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 21, +label = "CC(C)[Pt] + [Pt]C#N <=> CC(C)=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36587e-13,'m^2/(molecule*s)'), n=1.62685, Ea=(97.6041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01983, dn = +|- 0.00252966, dEa = +|- 0.0159318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02808798 1.64059971 12.66055291 +Pt 2.82648273 1.64073739 12.571947 +Pt 5.68011959 1.65580419 12.63009045 +Pt 1.41222583 4.09305917 12.57732802 +Pt 4.24441822 4.09681646 12.58735681 +Pt 7.0725497 4.06822128 12.63855028 +Pt 2.84138168 6.55645901 12.61511563 +Pt 5.6425259 6.55812106 12.60557637 +Pt 8.48941645 6.5452356 12.56806699 +Pt 0.00210507 -0.01274535 15.06228627 +Pt 2.83896341 0.01694648 14.90322428 +Pt 5.63477086 0.00783803 14.89036478 +Pt 1.41860588 2.47026444 14.88284126 +Pt 4.22078263 2.46575343 14.8912055 +Pt 7.05406666 2.49649822 15.20982888 +Pt 2.81431127 4.90859623 14.90452101 +Pt 5.65020527 4.93599387 14.91032284 +Pt 8.49171904 4.93642459 14.8934503 +C 7.98224951 3.35988208 17.96709951 +C 5.85439057 1.99229731 17.95990128 +C 7.06738325 2.44942701 17.19714772 +H 7.49730487 4.34459092 18.04660236 +H 8.95486127 3.50216846 17.49558847 +H 8.12528353 2.98380101 18.98668653 +H 6.13494401 1.70038195 18.97820526 +H 5.15889616 2.84097459 18.04118504 +H 5.32390659 1.16879337 17.48165097 +H 7.90047276 1.08928969 17.23080599 +N 0.38746589 -0.67235278 18.01555651 +C -0.01310526 0.03901947 17.14382272 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 22, +label = "CC[Pt] + CC(O)=[Pt] <=> CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01271e-10,'m^2/(molecule*s)'), n=0.256655, Ea=(49.5015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02285, dn = +|- 0.00291089, dEa = +|- 0.0183327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00707583 1.60658269 12.62186061 +Pt 2.83479983 1.63155062 12.57848667 +Pt 5.66721145 1.63436205 12.58740549 +Pt 1.41827031 4.08439021 12.56502466 +Pt 4.26687097 4.09408058 12.62909055 +Pt 7.05396561 4.09904921 12.63345331 +Pt 2.85233443 6.5448736 12.62655135 +Pt 5.6468029 6.52053181 12.67593218 +Pt 8.49333663 6.53721635 12.57707164 +Pt -0.03911057 0.01146961 15.15531654 +Pt 2.83717547 0.01344575 14.89909874 +Pt 5.64433066 -0.00358479 14.89578673 +Pt 1.42787373 2.45945293 14.90491497 +Pt 4.24187725 2.43540305 14.90857287 +Pt 7.09407378 2.4380845 14.90328662 +Pt 2.81431426 4.88828414 14.89613175 +Pt 5.68625146 4.90566502 15.14505914 +Pt 8.52452944 4.89850459 14.89259745 +C 6.74290791 5.10142185 18.02630102 +C 5.60825163 4.87465454 17.08254762 +H 7.45787305 5.84233865 17.66645054 +H 7.28316416 4.14694537 18.12055929 +H 6.38261031 5.37737528 19.02373921 +H 4.7518913 4.34299157 17.50811426 +H 4.84361156 6.26844695 17.28113069 +O 5.05253868 8.27435392 17.82534114 +C 2.98622047 7.14380826 18.01725221 +C 4.27529355 7.29159136 17.2349151 +H 2.42220617 6.27137227 17.68618647 +H 3.22524695 7.04102497 19.08272601 +H 2.36686174 8.03512886 17.88776384 +H 5.79547846 8.48837885 17.22639163 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 23, +label = "O=CC[Pt] + CN[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.75411e-12,'m^2/(molecule*s)'), n=0.813487, Ea=(33.7987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04149, dn = +|- 0.00523742, dEa = +|- 0.0329851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} {14,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01209917 1.67166437 12.5646952 +Pt 2.82127748 1.64439419 12.58359987 +Pt 5.65949356 1.61992998 12.63532344 +Pt 1.42077065 4.11115303 12.60583461 +Pt 4.24697139 4.09840398 12.60435088 +Pt 7.03857468 4.12109518 12.63317375 +Pt 2.82394087 6.54952838 12.60418188 +Pt 5.67081033 6.53312504 12.59372017 +Pt 8.51338918 6.56425026 12.63838731 +Pt 0.02116125 0.06741624 14.82305176 +Pt 2.81549379 0.0285899 14.9092214 +Pt 5.67475859 0.02016159 15.07129551 +Pt 1.40149665 2.47330866 14.9147651 +Pt 4.23452221 2.46255594 14.89223322 +Pt 7.08031868 2.50143456 14.91871797 +Pt 2.81742091 4.88703492 14.95412787 +Pt 5.61700996 4.93950646 15.11409096 +Pt 8.46815117 4.91291589 14.91411005 +O 3.04227957 4.04679947 17.95444288 +C 5.02728944 5.14830462 17.12399058 +C 3.53714581 4.93011762 17.25844131 +H 5.30082508 6.17015468 17.4002875 +H 5.57270434 4.40700523 17.71253898 +H 2.80253809 5.92789433 17.04555613 +N 6.09608385 -0.16604026 17.07950337 +C 5.01275397 -0.36215525 18.04903888 +H 4.30926922 0.47882148 18.04610551 +H 4.46921789 -1.27742088 17.81004696 +H 5.44489777 -0.45595107 19.05208232 +H 6.67124771 0.63083047 17.35407348 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 24, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.42078e-08,'m^2/(molecule*s)'), n=0.571235, Ea=(144.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01206, dn = +|- 0.00154497, dEa = +|- 0.00973015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02726075 1.66094742 12.62960844 +Pt 2.80845271 1.64472189 12.57859421 +Pt 5.67621928 1.63257368 12.61093844 +Pt 1.46632758 4.05825705 12.72730824 +Pt 4.24191835 4.10712901 12.59808906 +Pt 7.0924366 4.1087338 12.61067823 +Pt 2.87915086 6.51817087 12.72709218 +Pt 5.65325593 6.56079823 12.59475823 +Pt 8.52942573 6.53871796 12.55902563 +Pt -0.06542045 0.06213459 15.03354247 +Pt 2.89863133 -0.0065693 14.85611039 +Pt 5.66957199 -0.02063895 14.94381393 +Pt 1.32268716 2.51704692 15.10287142 +Pt 4.19928686 2.41645262 14.87324966 +Pt 6.9783439 2.57488254 15.02100134 +Pt 2.86998658 4.8828809 15.37445248 +Pt 5.66796849 5.01108313 14.94429561 +Pt 8.56735421 4.99001374 14.91564287 +C 5.21370346 3.47611214 17.41454737 +C 6.65536411 3.25366811 16.89023557 +C 4.47104919 3.91753166 16.16114405 +H 4.76883512 2.56332927 17.82717145 +H 5.2000227 4.25204195 18.19039292 +H 7.35633735 4.01067059 17.25067919 +N 9.22895758 1.18464794 16.49519014 +C 8.62656615 1.45446403 17.71535101 +H 8.27542571 0.54967251 18.22316708 +H 9.25108496 2.08016718 18.3628455 +H 7.60886769 2.10876624 17.53645947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 25, +label = "C=CC=[Pt] + O=CC[Pt] <=> C=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.33702e-20,'m^2/(molecule*s)'), n=2.58502, Ea=(41.3751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01805, dn = +|- 0.00230539, dEa = +|- 0.0145193 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {7,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01663753 1.60468281 12.55616788 +Pt 2.8600498 1.64014316 12.6260339 +Pt 5.63598132 1.63227908 12.60953154 +Pt 1.39418475 4.08088178 12.61699987 +Pt 4.25877902 4.05066156 12.63810851 +Pt 7.09704326 4.08184592 12.6204517 +Pt 2.83326741 6.52821142 12.56861317 +Pt 5.66248366 6.48466751 12.6285113 +Pt 8.49388988 6.50588361 12.61793083 +Pt -0.00255808 -0.02437522 14.9214235 +Pt 2.80720507 -0.01154782 14.88473361 +Pt 5.67911408 -0.01370136 14.88720124 +Pt 1.38059847 2.41843845 14.90733294 +Pt 4.14843877 2.3965149 15.18693171 +Pt 7.12700329 2.37199489 14.82339393 +Pt 2.81637137 4.92079261 14.85577635 +Pt 5.71924279 4.90256275 15.00780064 +Pt 8.52853604 4.92271073 15.11950868 +C 4.43244142 3.45625065 17.15874757 +C 4.16949249 2.08021894 17.36845231 +C 5.757399 3.9350762 16.78504114 +H 3.64985141 4.1905969 17.32726422 +H 3.19671836 1.77443115 17.73093178 +H 4.9842391 1.39435758 17.57462075 +H 6.54299087 3.18659896 16.95255112 +O 7.2452655 6.57296369 18.48187904 +C 8.60136025 4.91692982 17.25140479 +C 7.44008279 5.5674293 17.87319208 +H 9.5051467 5.42567244 17.59424171 +H 8.621754 3.85456458 17.49830876 +H 6.34767877 4.8513083 17.57951294 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 26, +label = "COCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8384e-15,'m^2/(molecule*s)'), n=2.66226, Ea=(14.5863,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01974, dn = +|- 0.00251788, dEa = +|- 0.0158575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {15,S} {17,S} +13 C u0 p0 c0 {11,D} {12,S} {16,S} +14 H u0 p0 c0 {12,S} +15 *3 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03044234 1.64925403 12.60744573 +Pt 2.80891946 1.64119288 12.57657978 +Pt 5.65186092 1.62680845 12.65493184 +Pt 1.39200657 4.09593633 12.58339325 +Pt 4.2274576 4.09536478 12.57249458 +Pt 7.05501314 4.07289809 12.61468329 +Pt 2.79985194 6.5540106 12.60776739 +Pt 5.6463933 6.54170902 12.57457961 +Pt 8.48837883 6.56007987 12.6209643 +Pt -0.05183528 0.01205109 14.88840773 +Pt 2.7339276 0.02956832 14.91305916 +Pt 5.56107872 -0.00381638 15.06413238 +Pt 1.36128947 2.48311561 14.90776109 +Pt 4.15223712 2.48900772 14.88366642 +Pt 7.01541781 2.515737 14.99438654 +Pt 2.7719741 4.91804141 14.89544615 +Pt 5.58017705 4.94907456 14.91129311 +Pt 8.42727056 4.93573897 14.90289357 +O 5.28278648 3.69289101 17.77471535 +O 6.92547955 2.18291695 17.16811635 +C 6.57372014 3.18127522 18.09265576 +C 4.80115818 4.6327914 18.75214718 +H 6.55371648 2.72140264 19.09218037 +H 7.32954944 3.97812417 18.06037863 +H 5.45124222 5.51389246 18.80824752 +H 4.73596501 4.16420166 19.74094233 +H 3.80453335 4.92765384 18.42608088 +O 4.19532565 -0.59634762 18.92570571 +C 5.6004595 -0.05823983 17.09315104 +C 4.34860988 -0.01049767 17.85341948 +H 6.29223191 -0.80195154 17.49820857 +H 6.25860384 1.21059058 17.23513902 +H 3.52640317 0.61238929 17.43456058 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 27, +label = "OCC#[Pt] + CC#[Pt] <=> CC(O)=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64301e-13,'m^2/(molecule*s)'), n=1.18735, Ea=(183.137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01164, dn = +|- 0.00149137, dEa = +|- 0.0093926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00129732 1.61860937 12.61070072 +Pt 2.83275046 1.64034364 12.61687272 +Pt 5.64536588 1.63461208 12.59650171 +Pt 1.4014241 4.08972033 12.57840048 +Pt 4.25152607 4.09153024 12.61318728 +Pt 7.06647311 4.15695564 12.56741751 +Pt 2.8221414 6.55733305 12.63021204 +Pt 5.61447893 6.54136709 12.71598424 +Pt 8.51460391 6.5840519 12.66437977 +Pt -0.04999354 -0.02262392 15.2099597 +Pt 2.79557128 0.0060085 14.95954612 +Pt 5.67119594 0.01337992 15.16305085 +Pt 1.40495704 2.45219671 14.92491844 +Pt 4.18387809 2.41388273 15.03353469 +Pt 7.11977891 2.54154106 14.78791996 +Pt 2.7899473 4.86876804 14.86273498 +Pt 5.64500933 4.95538259 15.14943371 +Pt 8.51463661 4.95697439 14.92184659 +O 7.21377412 1.46025911 17.48322204 +C 5.97893247 2.78738802 17.47097779 +C 5.69805594 3.16726353 16.10679636 +H 5.21014875 2.25474412 18.02338808 +H 6.5659228 3.48231809 18.06909733 +H 7.92799428 1.91364231 16.96913516 +C -1.59246003 -0.87903713 17.83490209 +C -1.46554792 0.10914124 16.69664462 +H -2.4505927 -0.61243575 18.46344827 +H -1.73899266 -1.88972932 17.45287151 +H -0.6907849 -0.85571243 18.45586647 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 28, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28809e-19,'m^2/(molecule*s)'), n=2.63494, Ea=(63.6417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0152, dn = +|- 0.00194305, dEa = +|- 0.0122373 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00601648 1.62099393 12.62293518 +Pt 2.83208533 1.64313062 12.57709859 +Pt 5.66919733 1.64571419 12.58256673 +Pt 1.41451322 4.09136011 12.57180775 +Pt 4.26316678 4.10778756 12.6185357 +Pt 7.05756605 4.11592726 12.63519739 +Pt 2.84680507 6.55280009 12.61474144 +Pt 5.6528092 6.53502914 12.65337894 +Pt 8.49563026 6.54184541 12.57772308 +Pt -0.00841841 0.07472524 15.00872555 +Pt 2.86506438 0.03247901 14.89106363 +Pt 5.65272025 0.02193723 14.89848199 +Pt 1.45388218 2.49792767 14.92558023 +Pt 4.25488785 2.45884961 14.89392906 +Pt 7.09544457 2.48303385 14.90101834 +Pt 2.83448937 4.9071757 14.89793717 +Pt 5.72968195 4.88953738 15.10739059 +Pt 8.54961353 4.92655227 14.92209643 +C 5.15983156 3.95552465 17.99842775 +C 5.76505386 5.00555998 17.10524702 +H 4.15236661 3.664965 17.6957321 +H 5.13807663 4.30765755 19.03956873 +H 5.78487826 3.05077808 17.98341432 +H 6.72742204 5.3720115 17.48029755 +H 4.97857562 6.14355732 17.17951934 +N -1.01825911 0.04751655 17.92239543 +N 0.13817087 -0.10985459 17.13374688 +H -0.81605891 -0.0617538 18.91461265 +H -1.72283713 -0.61580909 17.60891015 +H 0.82728781 0.5722679 17.46433831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 29, +label = "CC[Pt] + O=CC#[Pt] <=> CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93944e-19,'m^2/(molecule*s)'), n=2.59555, Ea=(217.068,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01913, dn = +|- 0.00244085, dEa = +|- 0.0153724 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02445579 1.61549165 12.62219009 +Pt 2.80908939 1.6351022 12.57405788 +Pt 5.64300129 1.63643564 12.59042871 +Pt 1.39236118 4.0864108 12.57115421 +Pt 4.24271998 4.09968426 12.63117233 +Pt 7.03608667 4.0946046 12.62642048 +Pt 2.82757817 6.54953524 12.63257305 +Pt 5.62969214 6.52979539 12.63783987 +Pt 8.47183709 6.53482564 12.57619531 +Pt -0.09005451 -0.01344831 15.02844984 +Pt 2.80120963 -0.00213521 14.8866844 +Pt 5.57069009 -0.0047931 14.90690829 +Pt 1.37177483 2.47398841 14.90492354 +Pt 4.18047564 2.43653048 14.90188923 +Pt 7.00987832 2.47777751 14.91505397 +Pt 2.7422124 4.87232686 14.90615282 +Pt 5.602268 4.88286197 15.13305401 +Pt 8.44429423 4.89923953 14.91750868 +C 4.80388885 4.13907289 18.02291557 +C 5.56693726 5.11415801 17.16315727 +H 3.75912894 4.03987857 17.72345219 +H 4.84265557 4.45999402 19.07162802 +H 5.27760406 3.15459789 17.96412187 +H 6.57917379 5.32846156 17.52054649 +H 5.05590511 6.20751773 17.25639568 +O -1.0953583 1.63747612 18.09705303 +C -0.44530531 0.57492574 18.10437649 +C 0.09209032 0.05841883 16.88723578 +H -0.21908638 0.02979915 19.03480753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 30, +label = "[Pt]CCC#[Pt] + [Pt]N=C <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.80222e-10,'m^2/(molecule*s)'), n=1.58947, Ea=(109.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01109, dn = +|- 0.00142151, dEa = +|- 0.00895265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01673453 1.64930818 12.5851311 +Pt 2.84289544 1.64715529 12.60519025 +Pt 5.65115977 1.64026365 12.60167927 +Pt 1.43366174 4.09579748 12.62748247 +Pt 4.24225418 4.09604005 12.68703526 +Pt 7.03155005 4.07675136 12.6435507 +Pt 2.82633543 6.52099279 12.60358713 +Pt 5.65909711 6.50756211 12.6116873 +Pt 8.48268064 6.52895885 12.57251007 +Pt 0.01136148 -0.00145956 14.86663977 +Pt 2.83115798 0.00186121 14.89851025 +Pt 5.62921309 -0.03592406 14.87431624 +Pt 1.39655951 2.40122114 14.91446772 +Pt 4.19274361 2.39458247 15.04174029 +Pt 7.14494057 2.35071625 15.03923893 +Pt 2.7316686 4.88011231 15.03646921 +Pt 5.69018556 4.9609025 15.19868119 +Pt 8.45869471 4.88536488 14.87710145 +C 5.72014945 3.51501584 17.57552863 +C 5.56561489 4.99494178 17.25217938 +C 5.68969305 3.06549102 16.13657843 +H 4.89385161 3.08193052 18.1563396 +H 6.66159493 3.24878357 18.07449898 +H 6.22090093 5.6936584 17.77704669 +H 4.0173781 5.20288242 17.29773366 +N 2.89767986 5.06111319 17.05864603 +C 2.0480078 4.92466738 17.99759469 +H 2.36900742 5.00902357 19.03604817 +H 0.99939648 4.72991408 17.78147864 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 31, +label = "O=CC[Pt] + O=C=C=[Pt] <=> O=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76813e-13,'m^2/(molecule*s)'), n=1.88325, Ea=(220.773,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04596, dn = +|- 0.0057889, dEa = +|- 0.0364583 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0023437 1.6251671 12.61643145 +Pt 2.8259869 1.64216486 12.57412447 +Pt 5.66270367 1.64283084 12.58859418 +Pt 1.40920601 4.09351316 12.57081195 +Pt 4.25697536 4.10202294 12.61626399 +Pt 7.05336717 4.10807294 12.62534095 +Pt 2.83886301 6.55479657 12.61700047 +Pt 5.64789366 6.53183674 12.6583355 +Pt 8.4920738 6.54601403 12.57764126 +Pt -0.02614534 0.05787912 15.01810398 +Pt 2.85856473 0.03910673 14.89057834 +Pt 5.63524879 0.02573641 14.90959069 +Pt 1.42465833 2.50292665 14.91088419 +Pt 4.23350179 2.46641637 14.89964123 +Pt 7.0694172 2.49700811 14.90697552 +Pt 2.79442194 4.91919042 14.88864702 +Pt 5.65875224 4.93575791 15.09621802 +Pt 8.50125508 4.92984667 14.9152283 +O 4.96349305 3.3405437 18.60770434 +C 5.55584859 5.06412861 17.10800433 +C 4.58368603 4.16960355 17.7966006 +H 6.5362052 5.09675479 17.59284065 +H 5.07345384 6.26108228 17.25397282 +H 3.51029068 4.30333276 17.54970364 +O -1.26302542 0.70657261 18.92469889 +C -0.68691028 0.37634168 17.95523296 +C 0.15874057 0.0860049 16.96743172 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 32, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21039e-13,'m^2/(molecule*s)'), n=1.73434, Ea=(162.927,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03057, dn = +|- 0.00387958, dEa = +|- 0.0244335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00586765 1.61385144 12.59484129 +Pt 2.84467096 1.64004048 12.62025868 +Pt 5.65745293 1.63571255 12.60125076 +Pt 1.39988613 4.08061467 12.57454325 +Pt 4.2571083 4.08529078 12.6162181 +Pt 7.05974889 4.14908872 12.56631709 +Pt 2.8262275 6.54123774 12.61175052 +Pt 5.60800182 6.54480741 12.71926504 +Pt 8.51009071 6.58096905 12.66343425 +Pt -0.0604074 -0.00917002 15.15513968 +Pt 2.78551537 -0.01615625 14.96451187 +Pt 5.63012173 -0.07604629 15.02643826 +Pt 1.4054975 2.42752939 14.91373781 +Pt 4.20976171 2.4073348 15.037938 +Pt 7.1294807 2.56699485 14.80957684 +Pt 2.79390408 4.83264367 14.86684848 +Pt 5.62629248 4.93015747 15.1510828 +Pt 8.50046342 4.92306868 14.91825555 +C 6.03569641 2.61674417 17.42629102 +C 5.93890463 3.00757245 18.70614366 +C 5.71405659 3.15154638 16.18341185 +H 6.58629696 1.36992046 17.09965143 +H 5.50178006 3.96533911 18.97988816 +H 6.29297428 2.3812612 19.51761818 +N 6.92250403 0.20941785 16.62157554 +C 6.91441967 -0.74877227 17.73954387 +H 7.74340523 -0.50809932 18.41553439 +H 5.96845751 -0.64711599 18.2831547 +H 7.01832229 -1.78533782 17.4054552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 33, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.14151e-12,'m^2/(molecule*s)'), n=0.814213, Ea=(160.648,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02951, dn = +|- 0.00374745, dEa = +|- 0.0236013 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01477333 1.64475878 12.58473977 +Pt 2.85118893 1.67935822 12.59481863 +Pt 5.66114482 1.62141318 12.60204584 +Pt 1.41831866 4.13316965 12.76638791 +Pt 4.24240491 4.10475794 12.64786662 +Pt 7.11355311 4.07524521 12.60708543 +Pt 2.83123177 6.50939818 12.63886981 +Pt 5.66932654 6.54477025 12.56411853 +Pt 8.5014504 6.51015497 12.61916113 +Pt 0.01144712 -0.01636132 14.89234089 +Pt 2.85406765 0.04555692 14.85238963 +Pt 5.6547307 -0.09602909 14.92621246 +Pt 1.42012878 2.41092291 14.9519638 +Pt 4.21032323 2.37959051 15.04946712 +Pt 7.14899937 2.32458539 14.95329681 +Pt 2.80922393 4.8695028 15.2583673 +Pt 5.7192023 4.99470203 14.88942806 +Pt 8.44363657 4.82173647 15.30125679 +C 6.02211496 3.91476051 17.25314566 +C 6.86148116 5.01379324 16.68418877 +C 5.72395252 3.1745921 16.0161653 +H 6.30704444 3.38626511 18.17296704 +H 6.99328578 5.90635736 17.29949548 +N 2.46314009 4.70804418 18.12796036 +C 3.31686088 4.74235912 17.12742607 +H 1.45466057 4.75102786 17.98089881 +H 2.78667939 4.60752265 19.08292645 +H 4.83932692 4.41246327 17.46240699 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 34, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2196e-09,'m^2/(molecule*s)'), n=-0.277986, Ea=(60.4838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02373, dn = +|- 0.0030222, dEa = +|- 0.0190338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0157167 1.6316331 12.67685279 +Pt 2.83859888 1.63625824 12.57997381 +Pt 5.68593166 1.64700562 12.6148167 +Pt 1.42131632 4.0853757 12.57102148 +Pt 4.26031962 4.08648051 12.58050661 +Pt 7.09403156 4.05774473 12.62866425 +Pt 2.85051948 6.54854394 12.60930458 +Pt 5.64854578 6.55838068 12.6268397 +Pt 8.49586521 6.5396898 12.56666304 +Pt 0.05516315 -0.03222237 15.03132288 +Pt 2.89261027 0.01965272 14.91922592 +Pt 5.67091127 0.01555699 14.87979516 +Pt 1.46428415 2.47321357 14.89709367 +Pt 4.26631814 2.4620621 14.90791262 +Pt 7.1133976 2.54067241 15.13693589 +Pt 2.85069944 4.88997004 14.88108436 +Pt 5.70313999 4.91213895 14.88720572 +Pt 8.54692401 4.94909365 14.90472793 +C 7.72992227 3.4046281 18.09181297 +C 6.84361724 4.60333163 18.46908487 +C 7.07383689 2.41140522 17.159359 +H 8.68421924 3.75344009 17.68459173 +H 7.96823128 2.8556371 19.01852484 +H 6.6163215 5.2024064 17.58345634 +H 7.35544853 5.24337631 19.19394954 +H 5.90108219 4.26812283 18.91133157 +H 6.07799114 2.11703628 17.51547235 +H 7.78931116 1.29634618 17.16727787 +N 8.4438504 0.14359083 17.10581884 +C 7.75611231 -0.85745669 17.93883299 +H 7.87120406 -0.60104297 18.99812086 +H 6.69649172 -0.8667274 17.67785618 +H 8.16145402 -1.85754773 17.76937513 +H 9.38550779 0.3152033 17.46375792 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 35, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.38833e-05,'m^2/(molecule*s)'), n=-0.759002, Ea=(113.509,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01398, dn = +|- 0.00178894, dEa = +|- 0.0112667 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,D} {15,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01036281 1.60378228 12.60682897 +Pt 2.83720608 1.6424092 12.58522117 +Pt 5.65807033 1.6099369 12.6054915 +Pt 1.40966137 4.06644822 12.56093385 +Pt 4.28919921 4.09748412 12.62774357 +Pt 7.06430095 4.11011569 12.5949787 +Pt 2.82563261 6.53111945 12.60256367 +Pt 5.64698743 6.54928702 12.64845965 +Pt 8.51011472 6.54788343 12.62808566 +Pt -0.08508897 0.01132572 15.03739545 +Pt 2.83468028 0.04387798 14.90070444 +Pt 5.67928069 -0.00798871 15.06548689 +Pt 1.39715473 2.43135721 14.91602489 +Pt 4.24414627 2.45656656 14.92060777 +Pt 7.05993864 2.48690127 14.86397179 +Pt 2.79985019 4.84770616 14.85659798 +Pt 5.68682542 4.92847744 15.08042898 +Pt 8.51124651 4.88403463 14.89203278 +C 3.98180066 6.16484742 17.92082481 +C 6.40330946 4.50765773 18.06841345 +C 5.96004387 5.23229144 17.03456936 +H 4.41009603 6.28477354 18.90602352 +H 3.61353295 5.16941189 17.67655864 +H 5.56910412 6.26701887 17.32213158 +H 6.29708746 4.84144313 19.09573076 +H 6.89942031 3.56935906 17.91851172 +C 6.28530791 -0.05128013 17.07569145 +C 7.78959276 -0.0591358 17.16076488 +H 5.88609777 0.85269602 17.5350388 +H 5.82204177 -0.94840717 17.49277916 +H 8.20705839 0.88573119 17.51466075 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 36, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02734e-14,'m^2/(molecule*s)'), n=1.69366, Ea=(119.064,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01569, dn = +|- 0.00200549, dEa = +|- 0.0126305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00428189 1.64610583 12.60757098 +Pt 2.82303234 1.64443584 12.60841333 +Pt 5.65993972 1.64041841 12.59110539 +Pt 1.40886506 4.05464667 12.61955676 +Pt 4.26398589 4.10428171 12.62815826 +Pt 7.05395827 4.1041753 12.64077325 +Pt 2.82690405 6.53710123 12.5829239 +Pt 5.65869048 6.53310002 12.62133838 +Pt 8.48457586 6.53850276 12.59730125 +Pt -0.07148934 0.00585325 14.92464935 +Pt 2.88873056 -0.00584172 14.94980844 +Pt 5.65665919 0.01129129 14.913178 +Pt 1.40555947 2.48383883 15.1459799 +Pt 4.26110432 2.48097873 14.90782461 +Pt 7.05689676 2.4712406 14.9232817 +Pt 2.8048962 4.90966529 14.91076975 +Pt 5.66900465 4.89356233 15.15702489 +Pt 8.50935851 4.90518091 14.92322773 +N 4.72700295 4.30135483 17.92700308 +C 5.70848509 4.96267389 17.25966391 +H 4.92976462 3.53902784 18.56026841 +H 3.77008247 4.36310055 17.60176876 +H 6.68915957 4.70844894 17.67258618 +N 5.64960013 7.64885916 17.42460286 +C 5.71656605 8.08044168 16.1833506 +H 4.98029087 8.08319773 18.05749486 +H 5.61962026 6.36822498 17.38219925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 37, +label = "CC(C)[Pt] + [Pt]N=O <=> CC(C)=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74149e-09,'m^2/(molecule*s)'), n=0.389391, Ea=(109.993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02601, dn = +|- 0.00330772, dEa = +|- 0.020832 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01903532 1.63227131 12.68987735 +Pt 2.83156058 1.64144777 12.5711432 +Pt 5.68681217 1.65035369 12.62392558 +Pt 1.4214015 4.09725516 12.57394973 +Pt 4.25357464 4.09968545 12.58229013 +Pt 7.08914136 4.05332994 12.63577824 +Pt 2.85850476 6.55861599 12.62423573 +Pt 5.65187848 6.55910339 12.61135156 +Pt 8.49781348 6.54544009 12.56142825 +Pt 0.01962192 0.0314703 15.08784634 +Pt 2.86015226 0.02775308 14.89886379 +Pt 5.64897732 0.01401526 14.88839824 +Pt 1.44648313 2.4973936 14.89237157 +Pt 4.23424244 2.47582355 14.88055367 +Pt 7.06700313 2.52708074 15.21340128 +Pt 2.83214768 4.91419995 14.90668369 +Pt 5.67504318 4.93047476 14.892598 +Pt 8.51407742 4.95592676 14.89326392 +C 8.03709859 3.27095193 17.96519168 +C 5.77830938 2.11593729 17.92949136 +C 7.01734697 2.51002051 17.17303189 +H 7.67008392 4.3033201 18.08093774 +H 9.01254829 3.32503085 17.48013004 +H 8.14776249 2.85191884 18.97242354 +H 5.31175275 1.20621646 17.54362974 +H 5.98262091 2.00456328 19.00016198 +H 5.03228313 2.91652864 17.80925224 +H 7.75331647 0.87889205 17.38510092 +O 0.92661732 0.00388421 17.88105317 +N -0.02330386 0.11620182 17.10596857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 38, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50142e-17,'m^2/(molecule*s)'), n=1.51868, Ea=(-2.1352,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01228, dn = +|- 0.00157299, dEa = +|- 0.00990662 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01350605 1.62499599 12.65842413 +Pt 2.8357098 1.63050233 12.58004741 +Pt 5.68235083 1.64027871 12.62420737 +Pt 1.41508591 4.08221557 12.57927686 +Pt 4.24944928 4.08459749 12.58585271 +Pt 7.08201383 4.04757457 12.62810952 +Pt 2.83800492 6.53989908 12.61058316 +Pt 5.64117952 6.550535 12.62829664 +Pt 8.48548252 6.53412639 12.56836245 +Pt 0.01904757 -0.04123533 15.01340217 +Pt 2.86467556 0.00877656 14.92722277 +Pt 5.65074379 0.00406832 14.89342479 +Pt 1.43719317 2.45985649 14.90438962 +Pt 4.23966515 2.44939083 14.90553605 +Pt 7.07451116 2.52063501 15.15771561 +Pt 2.82306976 4.878329 14.90819732 +Pt 5.67664012 4.89978765 14.89980911 +Pt 8.51117698 4.93637666 14.90117173 +O 8.19068771 3.35128455 17.7596217 +C 5.99127399 2.61377239 18.08453963 +C 7.23377706 2.52343529 17.23698012 +H 5.2556556 1.86887421 17.78432332 +H 5.54834995 3.61174173 17.98280769 +H 6.25400062 2.47078387 19.13853027 +H 7.7324816 1.31097184 17.20498774 +H 8.97426429 3.34050977 17.16871431 +O 9.40024057 -0.19072316 17.92553715 +N 8.28971072 0.07525998 17.08510503 +H 7.58584544 -0.58583698 17.43190561 +H 10.15772323 0.18973068 17.43531103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 39, +label = "C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02893e-19,'m^2/(molecule*s)'), n=2.50788, Ea=(209.699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00885, dn = +|- 0.00113499, dEa = +|- 0.00714816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00118835 1.59573326 12.61325375 +Pt 2.8251383 1.6190884 12.58078428 +Pt 5.65413586 1.61465491 12.58772183 +Pt 1.40697752 4.07089635 12.57069169 +Pt 4.26393713 4.08143089 12.64507361 +Pt 7.04687265 4.08419074 12.63007384 +Pt 2.83822077 6.5296497 12.62618314 +Pt 5.64255498 6.51165596 12.65536331 +Pt 8.48377254 6.52188693 12.58308154 +Pt -0.06352523 -0.0023809 15.08748715 +Pt 2.81613713 -0.00824948 14.90538385 +Pt 5.61649798 -0.03865429 14.91697515 +Pt 1.40687588 2.43177064 14.91961994 +Pt 4.20746849 2.37925464 14.91824399 +Pt 7.0753931 2.39182007 14.88761293 +Pt 2.7705977 4.8636625 14.91086294 +Pt 5.62734205 4.82290331 15.0667613 +Pt 8.51151779 4.86316201 14.913759 +C 6.21824734 4.39594381 18.09997413 +C 6.01635228 4.90640362 19.34136778 +C 5.82243273 4.99620719 16.88721115 +H 6.73512221 3.44037755 17.97596517 +H 5.52221561 5.85729321 19.4945458 +H 6.35425381 4.36753011 20.21655103 +O 0.3894877 0.9778324 17.86035013 +C -0.0141158 -0.12645981 17.13845 +H -0.94370198 -0.50342664 17.57444461 +H 0.77197408 -1.02048163 17.22419788 +H 1.10139804 1.42986989 17.36503817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 40, +label = "CC[Pt] + CN=[Pt] <=> CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.89349e-12,'m^2/(molecule*s)'), n=0.832702, Ea=(140.323,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0326, dn = +|- 0.00413332, dEa = +|- 0.0260316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00097766 1.58806236 12.64694531 +Pt 2.81334391 1.62393129 12.58070469 +Pt 5.64463526 1.65258029 12.56363809 +Pt 1.44429463 4.08750375 12.64593077 +Pt 4.22809761 4.10300346 12.63730299 +Pt 7.0494357 4.08777072 12.60214935 +Pt 2.8109821 6.53851373 12.59342388 +Pt 5.6234832 6.51305031 12.65393353 +Pt 8.45664593 6.528038 12.56419933 +Pt -0.09518202 0.03310194 15.05585419 +Pt 2.76065795 0.00490095 14.90714068 +Pt 5.52768758 0.05338283 14.82811007 +Pt 1.38353327 2.4449616 14.94994327 +Pt 4.18020954 2.46318889 14.88950027 +Pt 7.06487936 2.41899475 14.90839564 +Pt 2.73307899 4.93797222 15.04122438 +Pt 5.79859518 4.80233152 15.02273527 +Pt 8.49308763 4.8906903 14.8973582 +C 6.64952143 5.25375346 17.98300596 +C 5.61330318 4.71814385 17.03723924 +H 6.26118679 5.23302374 19.01001504 +H 6.96452928 6.27142026 17.74250686 +H 7.54425603 4.61465422 17.96474337 +H 5.19169213 3.76414393 17.37249025 +H 4.55281035 5.49252447 16.94324182 +N 3.49454836 6.12396213 16.55749617 +C 2.69998728 6.56913209 17.71027799 +H 3.3051456 7.24356224 18.32558398 +H 1.7968431 7.09845095 17.38837055 +H 2.40706826 5.69669344 18.30373537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 41, +label = "CCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79736e-16,'m^2/(molecule*s)'), n=1.62791, Ea=(125.514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02626, dn = +|- 0.00333924, dEa = +|- 0.0210305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {19,S} +13 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {20,S} +14 C u0 p0 c0 {13,S} {16,S} {17,S} {18,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,S} {19,S} +14 C u0 p0 c0 {15,S} {16,S} {17,S} {18,S} +15 *4 C u0 p0 c0 {13,S} {14,S} {20,D} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {15,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00950273 1.60645039 12.6360704 +Pt 2.84558589 1.61743885 12.58824982 +Pt 5.687988 1.62287678 12.61452904 +Pt 1.42760408 4.06907888 12.57907671 +Pt 4.26251821 4.06646067 12.59394869 +Pt 7.09183178 4.06487466 12.59766268 +Pt 2.86162704 6.52765447 12.62871593 +Pt 5.65308816 6.53156963 12.63544777 +Pt 8.50789598 6.52475432 12.57263591 +Pt 0.01569139 -0.06038449 15.13802972 +Pt 2.87065806 -0.04348414 14.90366238 +Pt 5.67147133 -0.04609791 14.90871878 +Pt 1.45716094 2.42030527 14.90368507 +Pt 4.271971 2.41083776 14.92640573 +Pt 7.10292176 2.41364375 14.98710121 +Pt 2.85058672 4.84994545 14.90505874 +Pt 5.69661258 4.85254529 14.91923314 +Pt 8.52639183 4.87096809 14.90546008 +C 6.09559128 2.31497108 18.51200832 +C 5.92253519 3.36627496 19.63979109 +C 7.37328567 2.59841057 17.79449845 +H 6.09010945 1.31657537 18.95638185 +H 5.25007436 2.37876428 17.82145041 +H 6.72746614 3.28952166 20.37371633 +H 4.97249281 3.19399515 20.15161899 +H 5.92066007 4.38139644 19.2369951 +H 7.38144753 3.50212062 17.1906387 +H 8.29986977 2.48443985 18.35660999 +O 1.20592885 0.31938889 17.79096841 +C -0.80267362 -0.88227159 18.019938 +C -0.02684737 0.12148356 17.19947608 +H -1.83767061 -0.95010132 17.6871401 +H -0.77187763 -0.58935554 19.07662338 +H -0.33913255 -1.86820225 17.92840768 +H -0.62413792 1.17019926 17.1642454 +H 1.75730255 0.86369305 17.19118699 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 42, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.2893e-09,'m^2/(molecule*s)'), n=0.431296, Ea=(20.108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03004, dn = +|- 0.00381326, dEa = +|- 0.0240158 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00101248 1.61287193 12.6173767 +Pt 2.82618653 1.63240158 12.57369725 +Pt 5.66283674 1.63208384 12.58816469 +Pt 1.40840064 4.08246871 12.56924958 +Pt 4.2606817 4.0948103 12.62707644 +Pt 7.05760138 4.09683987 12.62383519 +Pt 2.84086352 6.54318701 12.61602895 +Pt 5.64596679 6.52766261 12.6545448 +Pt 8.49135331 6.53374351 12.57891412 +Pt -0.01830367 0.02670634 15.02312467 +Pt 2.84977874 0.00530803 14.89087625 +Pt 5.63900979 -0.00543369 14.90861808 +Pt 1.424442 2.46687335 14.9125439 +Pt 4.23024568 2.42565147 14.89580969 +Pt 7.0771838 2.45137957 14.90688778 +Pt 2.79829079 4.88472769 14.89155285 +Pt 5.67174525 4.86018145 15.06289208 +Pt 8.50872351 4.89991781 14.91824823 +N 5.66530446 5.07012799 17.15102691 +C 5.13721474 3.96894127 17.97761559 +H 5.23461589 4.2430219 19.03545745 +H 4.08191941 3.81485435 17.74826789 +H 5.67159284 3.02974142 17.81000833 +H 6.64433474 5.21908894 17.39484416 +N 0.05486859 -0.11043968 17.11144753 +H 0.49666378 0.7276753 17.48517187 +H -0.89552923 -0.14385796 17.47630446 +H 0.73083826 -1.17288834 17.26783905 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 43, +label = "OCC[Pt] + CC=C[Pt] <=> CC=CCCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.80986,'m^2/(molecule*s)'), n=-1.61142, Ea=(153.629,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07289, dn = +|- 0.00906479, dEa = +|- 0.0570898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {16,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0136123 1.63514453 12.63617014 +Pt 2.82027198 1.65845641 12.58746598 +Pt 5.65292953 1.65904789 12.59315136 +Pt 1.40788389 4.11100516 12.57892119 +Pt 4.23597541 4.11080764 12.59173318 +Pt 7.06266314 4.10988181 12.59741735 +Pt 2.84572171 6.57388338 12.63714043 +Pt 5.63792286 6.56983224 12.61871796 +Pt 8.4907042 6.55464673 12.5765901 +Pt -0.01128257 0.02887025 15.17274549 +Pt 2.83516403 0.04019834 14.88693924 +Pt 5.6323798 0.04403901 14.89824409 +Pt 1.39559581 2.50968063 14.90103322 +Pt 4.22505886 2.4971739 14.91887279 +Pt 7.04860871 2.50623276 14.92656822 +Pt 2.79481649 4.93668052 14.90970284 +Pt 5.63095708 4.95517426 14.91941777 +Pt 8.4698345 4.94540979 14.91873999 +O 4.10162774 4.57525764 19.99918816 +C 4.60390954 4.21901226 18.71136278 +C 5.66638999 5.09485872 18.19215369 +H 3.74045724 4.18021899 18.03192249 +H 4.99405464 3.17953805 18.70884119 +H 6.08203559 5.88595756 18.81390191 +H 6.24137423 4.78399439 17.32372102 +H 4.83951318 4.60410709 20.62178175 +C -1.90331626 -0.55824696 18.24305716 +C -0.50774561 -0.03282311 18.20201022 +C 0.29974947 0.19078903 17.1300819 +H -2.10937961 -1.23607752 17.40914333 +H -2.09937045 -1.0696014 19.18741428 +H -2.62263595 0.27028773 18.15883639 +H -0.09629444 0.27878121 19.16677936 +H 1.27600234 0.62041806 17.35027951 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 44, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.78181e-13,'m^2/(molecule*s)'), n=1.59781, Ea=(97.4317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01449, dn = +|- 0.00185406, dEa = +|- 0.0116768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00239717 1.59280691 12.63342102 +Pt 2.82655354 1.61980508 12.57685509 +Pt 5.66220088 1.61864169 12.58423034 +Pt 1.40401696 4.06727064 12.56834818 +Pt 4.25524647 4.07749469 12.60952376 +Pt 7.05550458 4.08278876 12.62061754 +Pt 2.8394817 6.52880787 12.62208831 +Pt 5.6463833 6.51363316 12.63813598 +Pt 8.48897286 6.51772242 12.57600093 +Pt -0.00875447 -0.0199779 15.00378251 +Pt 2.85059635 -0.03758499 14.8863651 +Pt 5.63016087 -0.03647664 14.901504 +Pt 1.42904657 2.43989473 14.90608783 +Pt 4.23870148 2.40294912 14.90107051 +Pt 7.06997119 2.42907355 14.90316958 +Pt 2.79961649 4.84576395 14.88434457 +Pt 5.68530033 4.82480003 15.07354866 +Pt 8.5042951 4.86643996 14.92080849 +N 4.94586835 3.95263965 17.88455903 +C 5.60422552 4.93309851 17.2197446 +H 6.60529717 5.08609311 17.62086603 +H 4.9709543 5.97418078 17.10528759 +H 5.42510532 3.30594239 18.49515786 +H 4.00020536 3.70916314 17.6219687 +O 0.05747777 -0.17963735 16.90553983 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 45, +label = "CC(C)[Pt] + O=CO[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.23383e-13,'m^2/(molecule*s)'), n=1.81052, Ea=(107.022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04346, dn = +|- 0.00548111, dEa = +|- 0.0345199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02097789 1.64476906 12.65605844 +Pt 2.83399904 1.64163516 12.57508694 +Pt 5.68805886 1.65467195 12.62025509 +Pt 1.41935898 4.09269864 12.57827364 +Pt 4.25614429 4.09755949 12.57971894 +Pt 7.08913123 4.05584819 12.64799263 +Pt 2.83818079 6.55032986 12.58756899 +Pt 5.6550367 6.5547755 12.59861133 +Pt 8.49073563 6.54364637 12.56933618 +Pt 0.02861627 -0.00449733 14.94313529 +Pt 2.85892848 0.03426654 14.91424103 +Pt 5.6549941 0.03062721 14.87670332 +Pt 1.43755979 2.48199197 14.89619065 +Pt 4.24455903 2.47457477 14.88419857 +Pt 7.08268814 2.55892344 15.23018239 +Pt 2.83759502 4.91457919 14.88798207 +Pt 5.68277576 4.93593856 14.90186342 +Pt 8.52224822 4.96451132 14.90737991 +C 8.09520902 3.41038042 17.96586755 +C 5.73312255 2.53693685 17.97001092 +C 7.06239923 2.56654666 17.25694982 +H 8.10194565 3.17386812 19.03790593 +H 7.83068253 4.47612069 17.87629612 +H 9.10515944 3.28104208 17.57474258 +H 5.02295624 1.828928 17.53909401 +H 5.88596791 2.27419756 19.02658174 +H 5.27180831 3.53380073 17.96264624 +H 7.61186165 1.24481823 17.25813409 +O -0.34888633 0.17989092 17.29229973 +O -0.69553546 -1.92411756 18.05325149 +C -0.86391672 -0.72362075 18.14027683 +H -1.46179606 -0.25798666 18.9429906 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 46, +label = "NC[Pt] + N=C=[Pt] <=> NC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2173e-14,'m^2/(molecule*s)'), n=1.39586, Ea=(100.531,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0309, dn = +|- 0.00392076, dEa = +|- 0.0246929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *1 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00361204 1.60598145 12.62699906 +Pt 2.83059719 1.63190221 12.57743495 +Pt 5.66677697 1.6299438 12.59122753 +Pt 1.41792006 4.08301514 12.57256038 +Pt 4.26497098 4.09286735 12.62561845 +Pt 7.06205647 4.09544438 12.62208511 +Pt 2.85416903 6.54560688 12.63229761 +Pt 5.65271197 6.52888244 12.64544916 +Pt 8.49974344 6.53581072 12.58095682 +Pt -0.02326913 0.03662641 15.105954 +Pt 2.8441432 -0.00488827 14.88827972 +Pt 5.64429222 -0.00697703 14.9141491 +Pt 1.43111814 2.46721332 14.91326329 +Pt 4.23777903 2.42740352 14.90316977 +Pt 7.0842705 2.45805861 14.90634474 +Pt 2.81523524 4.88219582 14.90688375 +Pt 5.68083096 4.86163949 15.08398528 +Pt 8.51814958 4.89855667 14.91157989 +N 5.20259434 3.98633437 17.89891976 +C 5.70874487 4.98375499 17.12008763 +H 6.62755152 5.40535604 17.53586547 +H 4.94489648 6.08187631 17.1822262 +H 5.70016407 3.67154007 18.71835763 +H 4.49683032 3.36415575 17.52802916 +N -0.31590304 0.47229965 18.08023456 +C 0.05397847 -0.11714407 17.05717689 +H -0.11160361 0.08930972 19.00077645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 47, +label = "CC(C)[Pt] + C=C[Pt] <=> CC(C)=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31146e-13,'m^2/(molecule*s)'), n=1.72493, Ea=(97.7846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0393, dn = +|- 0.00496626, dEa = +|- 0.0312774 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03652484 1.6359456 12.6516488 +Pt 2.81665794 1.63350267 12.57891222 +Pt 5.66839321 1.65452368 12.63412883 +Pt 1.40071754 4.09450469 12.57139439 +Pt 4.2340385 4.09588416 12.58964058 +Pt 7.06121232 4.06520418 12.63646324 +Pt 2.83311595 6.55490474 12.62181541 +Pt 5.6286133 6.55617911 12.61764336 +Pt 8.47397648 6.54506444 12.57376728 +Pt -0.03944943 -0.00400222 15.08650943 +Pt 2.79727391 0.00192478 14.93210565 +Pt 5.60515062 -0.0021975 14.88870475 +Pt 1.39400896 2.46963347 14.87265473 +Pt 4.19819339 2.45906618 14.89640969 +Pt 7.04289425 2.47071395 15.19659316 +Pt 2.788989 4.90177446 14.90867684 +Pt 5.62417054 4.91068607 14.9148685 +Pt 8.46374343 4.92676791 14.89675589 +C 8.02440103 3.27213059 17.97464285 +C 5.8794314 1.9302401 17.96996889 +C 7.12394654 2.331778 17.20875384 +H 8.11866655 2.94683739 19.01770155 +H 7.57147365 4.27255916 17.97429616 +H 9.01845357 3.36551969 17.53470589 +H 6.12956073 1.68401662 19.00974108 +H 5.18412124 2.77945101 17.98693364 +H 5.35718815 1.08688261 17.5153332 +H 7.87309851 1.16275262 17.19799024 +C 1.20639144 0.00418426 17.76567392 +C -0.05083637 0.01389318 17.1998135 +H 1.94206495 0.77484461 17.56567212 +H 1.48417841 -0.77402687 18.47253024 +H -0.80314144 -0.68092721 17.57247928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 48, +label = "CC[Pt] + C=CC=[Pt] <=> CC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20273e-18,'m^2/(molecule*s)'), n=2.55186, Ea=(67.7973,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01324, dn = +|- 0.00169509, dEa = +|- 0.0106756 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *1 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00040801 1.61362859 12.62710044 +Pt 2.83068249 1.64153369 12.57987014 +Pt 5.66257469 1.64306111 12.5890271 +Pt 1.41061647 4.08839826 12.56793449 +Pt 4.26086967 4.10286524 12.62750123 +Pt 7.05081204 4.1099161 12.63382466 +Pt 2.8477894 6.55287169 12.62937024 +Pt 5.64594527 6.53164728 12.66281814 +Pt 8.49393485 6.54395342 12.57579317 +Pt -0.00924798 0.02677303 15.11893676 +Pt 2.84701285 0.02256413 14.88948245 +Pt 5.64380307 0.01392136 14.90249943 +Pt 1.42263079 2.47743039 14.91244519 +Pt 4.23800151 2.45394961 14.91163847 +Pt 7.08064107 2.46820621 14.90337362 +Pt 2.80100385 4.89862059 14.89468322 +Pt 5.66452735 4.91948133 15.14539723 +Pt 8.51198698 4.91534958 14.90322778 +C 6.66759114 5.07892868 18.06272483 +C 5.49539755 4.98800588 17.1238983 +H 6.33603094 5.31109279 19.08171723 +H 7.41073296 5.80899246 17.73919089 +H 7.15601321 4.09655939 18.08269076 +H 4.65726234 4.39557078 17.50665974 +H 4.87962508 6.16649668 17.24334349 +C -1.08217047 -0.0280322 17.97504665 +C -1.21625619 0.78619456 19.03787153 +C 0.11443333 -0.02723673 17.133166 +H -1.89276404 -0.69457055 17.69253409 +H -2.13116827 0.80581908 19.61824288 +H -0.42723783 1.46963135 19.33327107 +H 0.93878184 0.57568259 17.52478479 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 49, +label = "CC(C)[Pt] + O=C=C=[Pt] <=> CC(C)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.19249e-11,'m^2/(molecule*s)'), n=0.849728, Ea=(197.749,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04463, dn = +|- 0.00562587, dEa = +|- 0.0354316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02169853 1.6271638 12.66035098 +Pt 2.83010205 1.63663522 12.57488161 +Pt 5.6799544 1.64762171 12.62522449 +Pt 1.41175645 4.08683678 12.57853856 +Pt 4.24609298 4.0925865 12.58569705 +Pt 7.07751297 4.05547523 12.63248061 +Pt 2.83455638 6.54552364 12.60770537 +Pt 5.64276406 6.55032521 12.61877723 +Pt 8.485956 6.54079704 12.56873766 +Pt 0.0056609 0.00193936 15.00502002 +Pt 2.85044001 0.01443911 14.90892964 +Pt 5.6298357 0.00587614 14.88555988 +Pt 1.42658556 2.47111496 14.88688559 +Pt 4.23620497 2.46384233 14.89479593 +Pt 7.07779954 2.50604667 15.18971312 +Pt 2.81460961 4.89529303 14.90094785 +Pt 5.6756766 4.90290956 14.90581929 +Pt 8.49495693 4.93508849 14.90372292 +C 8.2152023 3.21764985 17.93621643 +C 5.86056267 2.29158931 17.98538381 +C 7.18170951 2.35062671 17.25062151 +H 8.25958575 2.9727983 19.00524655 +H 7.93123043 4.27502253 17.8541929 +H 9.21389814 3.10386797 17.50897592 +H 6.03372574 2.07239857 19.04641314 +H 5.36609345 3.27018315 17.93053157 +H 5.18130439 1.54076229 17.57958777 +H 7.63338464 1.18035302 17.2345132 +O 1.15025131 -0.77993718 18.92355567 +C 0.59522863 -0.40527226 17.94843696 +C -0.1992117 -0.0785501 16.94497181 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 50, +label = "CC(O)[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15128e-09,'m^2/(molecule*s)'), n=0.335576, Ea=(91.6782,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00589, dn = +|- 0.000757138, dEa = +|- 0.00476843 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0007617 1.61686966 12.62420105 +Pt 2.82613845 1.63741148 12.59317048 +Pt 5.65523003 1.63572085 12.58444153 +Pt 1.41364199 4.092619 12.58870217 +Pt 4.24191854 4.09178067 12.59243345 +Pt 7.07726723 4.09942441 12.57448105 +Pt 2.84552029 6.55425173 12.63750445 +Pt 5.6338668 6.55882747 12.64452675 +Pt 8.48839195 6.54108134 12.58574509 +Pt 0.01081064 0.00310502 15.14473795 +Pt 2.85690104 0.00711152 14.91502498 +Pt 5.64093975 0.00209868 14.91237196 +Pt 1.42302555 2.48173989 14.91697281 +Pt 4.23944979 2.45992605 14.91827961 +Pt 7.06185693 2.48139936 14.86488268 +Pt 2.81730049 4.89750646 14.91916336 +Pt 5.67428201 4.89121559 14.90451924 +Pt 8.49446228 4.91251096 14.93687855 +O 8.39866564 2.87625062 18.5302045 +C 6.55174819 1.52564608 19.27291952 +C 7.40469959 2.01601454 18.13843414 +H 5.83386906 0.79086803 18.90392533 +H 6.00095337 2.37101753 19.69660338 +H 7.15198228 1.08105689 20.06954772 +H 6.8410905 2.36579231 17.2539272 +H 8.7772367 3.30416995 17.73838638 +C 0.62115788 -0.67405187 18.11689985 +C 0.1173861 -0.0680993 17.05466008 +H 0.45996205 -0.33539061 19.13306683 +H 1.24297214 -1.55310751 17.96734976 +H -0.58587038 1.0338349 17.58918558 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 51, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64736e-17,'m^2/(molecule*s)'), n=1.65779, Ea=(50.111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02081, dn = +|- 0.0026542, dEa = +|- 0.0167161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02798583 1.62761027 12.65614774 +Pt 2.82195163 1.63239432 12.57807344 +Pt 5.6739451 1.64556961 12.64060596 +Pt 1.4025519 4.08546905 12.57898969 +Pt 4.23603269 4.08612737 12.58999377 +Pt 7.06415731 4.06256597 12.62739244 +Pt 2.83593215 6.55010342 12.63324679 +Pt 5.62854598 6.55101137 12.62755342 +Pt 8.47994022 6.54190472 12.5695483 +Pt -0.01928189 -0.03027578 15.1227826 +Pt 2.81623229 -0.0047511 14.91523659 +Pt 5.61186305 -0.01612116 14.90713949 +Pt 1.39817715 2.44899744 14.8912008 +Pt 4.2005926 2.44658109 14.90637021 +Pt 7.02913348 2.46387989 15.15299581 +Pt 2.79505692 4.88365379 14.90768945 +Pt 5.63671034 4.90442846 14.9112047 +Pt 8.47639081 4.91869524 14.90041443 +O 8.09811545 3.25383872 17.75762778 +C 6.00881255 2.20757681 18.08118628 +C 7.18933327 2.43495644 17.16876691 +H 5.41971889 1.35026133 17.75818443 +H 5.36984415 3.09631538 18.0450697 +H 6.35403432 2.06491879 19.1107923 +H 7.76552547 1.15692579 17.19748001 +H 8.75040517 3.53627288 17.07550295 +N -0.62543987 -0.9172693 17.897961 +C -0.05831005 0.09433206 17.16673339 +H -0.38174906 -1.05743294 18.86663703 +H -1.42528889 -1.41660252 17.53710262 +H 0.87397135 0.44956865 17.61524613 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 52, +label = "CC(C)[Pt] + C=C=[Pt] <=> CC(C)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28681e-13,'m^2/(molecule*s)'), n=1.7218, Ea=(105.505,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02245, dn = +|- 0.00286067, dEa = +|- 0.0180164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02144638 1.64023071 12.6215632 +Pt 2.82205176 1.62870907 12.60776754 +Pt 5.67569107 1.65238546 12.64048935 +Pt 1.40824348 4.06309452 12.61584418 +Pt 4.23778691 4.08575724 12.58809746 +Pt 7.06441214 4.05458498 12.64387525 +Pt 2.84164625 6.545381 12.61339113 +Pt 5.6587567 6.53832987 12.60663309 +Pt 8.45533569 6.55115432 12.61138158 +Pt -0.0513087 -0.01105437 14.98228363 +Pt 2.87762214 -0.04011782 15.06197127 +Pt 5.6340912 -0.0174226 14.89234381 +Pt 1.37914761 2.47995654 14.99108728 +Pt 4.2096779 2.46614002 14.90577805 +Pt 7.00598194 2.46632707 15.20690258 +Pt 2.80575915 4.90312945 14.91849547 +Pt 5.62257425 4.9044937 14.90640352 +Pt 8.48054938 4.9107832 14.90124181 +C 7.71215824 3.46824779 17.99090468 +C 6.50571981 1.24017014 17.96512212 +C 7.30714786 2.25687035 17.18972056 +H 6.82777458 4.11227494 18.09201305 +H 8.48862077 4.06181491 17.50468827 +H 8.03840944 3.18375277 18.99835756 +H 6.46147385 0.26608302 17.47418903 +H 6.90307851 1.12230766 18.98035597 +H 5.47492852 1.60960154 18.04484039 +H 8.5854081 1.55530196 17.07515921 +C 2.1362007 0.38444398 17.01708 +C 0.99630889 1.03659473 16.37289743 +H 1.92090984 -0.54238373 17.55072078 +H 2.8246832 1.03832181 17.55427468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 53, +label = "CCC#[Pt] + O=CC#[Pt] <=> CCC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.05864e-16,'m^2/(molecule*s)'), n=2.46497, Ea=(167.505,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01121, dn = +|- 0.00143618, dEa = +|- 0.009045 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00959743 1.59107307 12.58795139 +Pt 2.8233213 1.61331336 12.57412379 +Pt 5.63933756 1.59935057 12.56863376 +Pt 1.37407817 4.08894155 12.62780832 +Pt 4.26390603 4.08851906 12.6635929 +Pt 7.0548259 4.07598158 12.6297728 +Pt 2.82547309 6.51737981 12.61860828 +Pt 5.63813487 6.49850063 12.62698075 +Pt 8.46730385 6.49699813 12.63056184 +Pt -0.10255356 -0.02761381 15.04458673 +Pt 2.82273116 0.01128436 14.91988639 +Pt 5.61566339 -0.06789738 14.92034648 +Pt 1.39556738 2.43196916 14.89057189 +Pt 4.20330478 2.39366938 14.8980301 +Pt 7.03945849 2.34484499 14.83468994 +Pt 2.78001743 4.83982388 14.93700399 +Pt 5.65058218 4.71286812 15.31681601 +Pt 8.48929449 4.81990806 15.17644878 +C 7.34125591 3.57285197 17.8545333 +C 6.02105099 3.29302687 18.58920891 +C 7.21497984 4.49751826 16.65989483 +H 7.78336155 2.63129986 17.50886779 +H 8.07123823 4.02245516 18.5405886 +H 6.21508627 2.6428635 19.44421474 +H 5.30955697 2.79688779 17.92668309 +H 5.56528346 4.21365909 18.96031845 +O 6.03828512 7.21383202 18.48994764 +C 6.17597432 6.64606689 17.45243141 +C 5.62760904 6.58974742 16.10841172 +H 7.0591141 5.67629526 17.32006606 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 54, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2237e-13,'m^2/(molecule*s)'), n=1.47329, Ea=(174.114,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06381, dn = +|- 0.00796923, dEa = +|- 0.05019 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00512438 1.58137114 12.59423139 +Pt 2.81625804 1.60807781 12.57627053 +Pt 5.64432525 1.59080818 12.58797248 +Pt 1.36214824 4.07917744 12.63614426 +Pt 4.2496232 4.0621561 12.62930448 +Pt 7.07352355 4.04080028 12.59202681 +Pt 2.84397443 6.51335339 12.62639584 +Pt 5.66694968 6.49122139 12.60091671 +Pt 8.48248777 6.50390506 12.60744657 +Pt -0.02076568 -0.16154494 14.96314776 +Pt 2.81660237 0.01246334 14.9437442 +Pt 5.63191045 -0.11293676 14.93201702 +Pt 1.38525847 2.35735261 14.9081271 +Pt 4.2073201 2.3268053 14.93485689 +Pt 7.05563006 2.28167396 14.88646061 +Pt 2.77163476 4.78339055 14.93174496 +Pt 5.56191386 4.67703933 14.91876346 +Pt 8.48286708 4.77975007 15.0304986 +O 7.40233959 7.1228648 17.87527903 +O 6.90873361 5.12588625 16.4225699 +O 5.30124258 6.96692413 17.10967264 +C 6.52390661 6.84773064 16.89064237 +H 8.30814943 6.98634482 17.54859934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 55, +label = "CC(C)=[Pt] + OC#[Pt] <=> CC(C)[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32985e-07,'m^2/(molecule*s)'), n=0.496558, Ea=(64.3762,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01434, dn = +|- 0.0018341, dEa = +|- 0.0115511 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {4,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00754933 1.65868652 12.60885695 +Pt 2.82775616 1.65861267 12.60844461 +Pt 5.6647949 1.6499087 12.58976667 +Pt 1.41758496 4.0674435 12.61696016 +Pt 4.27560526 4.11780099 12.64161218 +Pt 7.05334322 4.11785972 12.64265305 +Pt 2.83963538 6.5505062 12.58881385 +Pt 5.66476127 6.53461392 12.63757483 +Pt 8.49046635 6.54976013 12.58822304 +Pt -0.05243711 0.02472002 14.94341677 +Pt 2.89750405 0.02293455 14.94136881 +Pt 5.66821145 0.02991089 14.90466196 +Pt 1.42127419 2.50851584 15.15551538 +Pt 4.27155943 2.50092243 14.91316572 +Pt 7.06309198 2.50044422 14.91378363 +Pt 2.81852809 4.92564057 14.90364202 +Pt 5.66753873 4.90480003 15.30467255 +Pt 8.51666753 4.92468718 14.90424277 +C 6.92500714 4.66899164 18.05140125 +C 4.39984174 4.67187053 18.04625865 +C 5.6644831 5.03426257 17.3092517 +H 6.87145157 5.03464806 19.08553014 +H 7.82970133 5.06349076 17.58617393 +H 7.02451042 3.57371531 18.09977838 +H 4.29535057 3.57665857 18.08938543 +H 3.498376 5.07209108 17.58015995 +H 4.45204252 5.03255522 19.08209992 +O 1.42522846 0.38885967 17.40492846 +C 1.42737734 0.74425493 16.16137138 +H 1.42220712 -0.75038808 17.38503705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 56, +label = "COCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68532e-15,'m^2/(molecule*s)'), n=2.6391, Ea=(31.2849,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01981, dn = +|- 0.00252689, dEa = +|- 0.0159143 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {19,S} +12 C u0 p0 c0 {11,S} {13,D} {16,S} +13 C u0 p0 c0 {12,D} {17,S} {18,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *4 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {13,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00878119 1.60812489 12.63036755 +Pt 2.83415481 1.63911219 12.57482172 +Pt 5.67089812 1.63733096 12.5842545 +Pt 1.41359888 4.08409257 12.5698252 +Pt 4.26430285 4.09488209 12.60678225 +Pt 7.065402 4.10079474 12.61702526 +Pt 2.8492928 6.54577841 12.61226536 +Pt 5.6473471 6.54214913 12.64279145 +Pt 8.49618705 6.53767945 12.57811493 +Pt 0.00025223 0.05161599 15.10129453 +Pt 2.86552825 0.02162735 14.88736167 +Pt 5.66343263 0.00718541 14.8958406 +Pt 1.44890154 2.47948113 14.91727386 +Pt 4.25538698 2.44147471 14.89966899 +Pt 7.10534036 2.4550857 14.90200308 +Pt 2.82734909 4.89767561 14.88089437 +Pt 5.71008454 4.87998478 14.97727816 +Pt 8.54045365 4.91286573 14.91491933 +O 5.95332234 4.23496643 19.25445137 +O 5.64675074 5.20327882 17.13199776 +C 5.24564661 4.16797033 18.04697123 +C 5.54674034 5.29715409 20.13319444 +H 4.16005863 4.24740754 18.2152791 +H 5.49488727 3.2085946 17.59280117 +H 6.07597249 5.13588375 21.07080847 +H 4.46550523 5.26223148 20.31315429 +H 5.81597178 6.27660764 19.72520183 +C -1.24456825 -0.09818407 17.8779437 +C -0.00396649 0.03811477 17.1448763 +C -1.58894218 0.68588886 18.93093265 +H -1.92271996 -0.89838724 17.58636365 +H 0.646327 0.81900536 17.55258281 +H 0.71926638 -1.16191249 17.17199434 +H -2.51132279 0.52240156 19.47686663 +H -0.9670352 1.51436946 19.25353612 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 57, +label = "[Pt]CCC#[Pt] + C=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76472e-11,'m^2/(molecule*s)'), n=1.614, Ea=(128.602,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02249, dn = +|- 0.00286526, dEa = +|- 0.0180454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02629578 1.67131387 12.59162137 +Pt 2.86405878 1.65832565 12.58854407 +Pt 5.68781839 1.59333801 12.67619782 +Pt 1.40523348 4.10084411 12.61093524 +Pt 4.27732191 4.07296315 12.63440663 +Pt 7.07410361 4.09794681 12.7132467 +Pt 2.84073787 6.52648047 12.60291146 +Pt 5.68239364 6.51290348 12.59170298 +Pt 8.52644473 6.53841596 12.62293301 +Pt 0.05055729 0.0552032 14.82848722 +Pt 2.85184936 0.03765959 14.84422656 +Pt 5.78449399 -0.02956937 15.11829903 +Pt 1.42663058 2.40992758 14.88844925 +Pt 4.24904207 2.3566809 15.04533607 +Pt 7.15782584 2.41396339 15.15249765 +Pt 2.86420046 4.78066171 14.90192539 +Pt 5.65223944 5.03079738 15.17020333 +Pt 8.44574811 4.90085089 15.04245199 +C 5.51336195 3.73228803 17.57213174 +C 5.32100579 5.17907113 17.15960675 +C 5.64653143 3.16839101 16.16994065 +H 4.68497761 3.29027545 18.14116597 +H 6.4281715 3.5945583 18.16229688 +H 5.71170084 5.99583217 17.76856632 +H 3.91826949 5.4583675 17.15750901 +C 0.30102966 5.49982727 17.06908224 +C 1.61549472 5.97276209 16.6572769 +C 2.7163474 5.12569936 16.92136836 +H 0.28398574 4.63404664 17.73527915 +H -0.43331556 6.25903923 17.31835619 +H 2.57714343 4.26676288 17.58081529 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 58, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt]CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47585e-06,'m^2/(molecule*s)'), n=0.0199766, Ea=(42.4955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00179, dn = +|- 0.000230851, dEa = +|- 0.0014539 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0261278 1.64263153 12.62882252 +Pt 2.82463937 1.62792074 12.60900836 +Pt 5.66203835 1.63340261 12.62300172 +Pt 1.41377556 4.08453465 12.59416867 +Pt 4.24504856 4.0770904 12.60891121 +Pt 7.07336963 4.05876437 12.62916974 +Pt 2.8223027 6.53980815 12.60889336 +Pt 5.6809264 6.54861627 12.59480898 +Pt 8.4848835 6.53508781 12.60942291 +Pt 0.04441207 -0.00830191 14.91262103 +Pt 2.84665235 0.00830384 15.0514188 +Pt 5.7053729 -0.08809392 14.97880966 +Pt 1.38333866 2.45491203 14.92158265 +Pt 4.1954415 2.53016776 14.97829813 +Pt 7.09260314 2.45869583 15.13720406 +Pt 2.83916968 4.90572189 14.92081951 +Pt 5.68044069 4.9453542 14.91253782 +Pt 8.48271612 4.87157635 14.92211556 +C 5.46752503 1.51963711 17.53293425 +C 6.79245747 2.28090584 17.22239684 +C 4.9037656 1.19424493 16.18190258 +H 5.66040181 0.60389843 18.10093142 +H 4.77305392 2.14744436 18.10023358 +H 6.76836495 3.30296829 17.5963406 +H 7.66309445 1.7423115 17.59251437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 59, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.16566e-10,'m^2/(molecule*s)'), n=1.43191, Ea=(37.3055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02084, dn = +|- 0.002657, dEa = +|- 0.0167337 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05183942 1.64228277 12.64967344 +Pt 2.81791808 1.64777174 12.55170707 +Pt 5.67877661 1.63531161 12.68423955 +Pt 1.37128981 4.09293032 12.58966775 +Pt 4.25047965 4.09149119 12.60733917 +Pt 7.03929911 4.05034552 12.64627954 +Pt 2.80735089 6.54615891 12.60945148 +Pt 5.61064499 6.53894823 12.61178691 +Pt 8.49444781 6.54484247 12.63042145 +Pt 0.0034059 -0.04745792 14.98220287 +Pt 2.73664456 0.03125172 14.85511213 +Pt 5.46292106 -0.0818557 15.01833964 +Pt 1.42128015 2.44363184 14.88200161 +Pt 4.18703158 2.4514015 14.8896342 +Pt 7.11366779 2.56784776 15.4988255 +Pt 2.77833981 4.85351686 14.86773264 +Pt 5.55634016 4.91609604 15.04839154 +Pt 8.39337243 4.92231013 14.95353383 +C 5.37900382 4.29250286 18.07097909 +C 6.28870695 4.93443879 17.03042306 +C 7.56698638 4.27518565 16.67992599 +H 5.10892988 3.26749374 17.81531608 +H 5.88804141 4.28464109 19.04511415 +H 4.45872857 4.87116084 18.17637212 +H 6.45467661 5.99141732 17.27348891 +H 8.2873488 4.038469 17.47018914 +C 5.77414051 -0.43167115 18.21099579 +C 6.14050377 -0.05161477 16.99154764 +C 7.07889699 0.59808991 16.20177183 +H 6.42436063 -0.23896942 19.06040717 +H 4.84119018 -0.94532534 18.40106476 +H 7.11491725 2.0345036 16.99880583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 60, +label = "[Pt]CCC=[Pt] + COCO[Pt] <=> [Pt]CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.37186e-07,'m^2/(molecule*s)'), n=0.629985, Ea=(25.921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0201, dn = +|- 0.00256347, dEa = +|- 0.0161447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *3 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *4 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {14,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01518737 1.65031671 12.61026692 +Pt 2.85626741 1.65148722 12.6176699 +Pt 5.66469146 1.62354608 12.63775774 +Pt 1.41697795 4.07681796 12.57817657 +Pt 4.27293763 4.06140874 12.64037054 +Pt 7.05971922 4.06691955 12.64330704 +Pt 2.83361028 6.52502594 12.58800319 +Pt 5.67166794 6.52013114 12.58007303 +Pt 8.50588535 6.53117618 12.59615909 +Pt 0.02299217 0.0252537 14.86913096 +Pt 2.82587189 0.02260021 14.88547098 +Pt 5.66930372 -0.14019229 14.9018729 +Pt 1.42648806 2.44455359 14.93001846 +Pt 4.28017998 2.45671827 15.12164787 +Pt 7.0714911 2.47278652 15.08183841 +Pt 2.84666165 4.84106602 14.88363079 +Pt 5.66022406 5.01160307 15.0736708 +Pt 8.48931374 4.85105734 14.89536143 +C 5.72137564 3.59625845 17.6581951 +C 5.54679885 5.03675973 17.16216746 +C 5.70033275 2.56351173 16.56545626 +H 6.67532248 3.480843 18.19241666 +H 4.92842032 3.34213623 18.37798045 +H 6.32715611 5.70601945 17.52214001 +H 4.56876963 5.4494308 17.41041348 +H 5.77718863 1.27024655 17.00288679 +O 5.44861123 -0.43070929 19.2673744 +O 5.87437975 0.06266583 17.0935706 +C 4.92973356 -0.52130027 17.95284877 +C 4.61978453 -1.10408905 20.21670499 +H 3.95862369 0.00532594 17.88592247 +H 4.79188145 -1.57456669 17.65465952 +H 5.08959379 -0.97232825 21.18935555 +H 4.54970565 -2.1765888 19.9893938 +H 3.60766251 -0.67793613 20.24179878 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 61, +label = "O=CC[Pt] + NO[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41101e-13,'m^2/(molecule*s)'), n=1.6116, Ea=(51.4357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01477, dn = +|- 0.00188867, dEa = +|- 0.0118948 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00523144 1.61786655 12.57644077 +Pt 2.81565505 1.60491473 12.60666651 +Pt 5.65427669 1.62226548 12.57846941 +Pt 1.40720138 4.07823935 12.57144571 +Pt 4.25769096 4.0946147 12.60947527 +Pt 7.0596421 4.08336267 12.61309687 +Pt 2.82654282 6.52848299 12.57842351 +Pt 5.6798523 6.51768778 12.69060492 +Pt 8.46744939 6.53712708 12.62988396 +Pt -0.05093098 -0.0126247 14.91522164 +Pt 2.79245465 -0.02753602 15.112146 +Pt 5.64587429 -0.02395409 14.90777714 +Pt 1.37642396 2.43776664 14.90388407 +Pt 4.21155922 2.42004537 14.86679795 +Pt 7.06581312 2.40807025 14.8908019 +Pt 2.76904075 4.88332318 14.89991244 +Pt 5.61256747 4.8652627 15.05952264 +Pt 8.48115285 4.86806552 14.90723835 +O 4.127593 3.30452765 18.41825897 +C 5.59992281 4.58489115 17.05529484 +C 4.2938594 4.26454305 17.66639885 +H 6.38550596 3.90981082 17.41141732 +H 6.00480152 5.83976855 17.54882885 +H 3.44695883 4.94689876 17.42804792 +O 2.12990113 -0.54696474 18.11428355 +N 2.93453633 0.20343612 17.28200234 +H 2.71756028 1.18867955 17.44662659 +H 3.91722435 0.03632052 17.51247423 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 62, +label = "CC[Pt] + O=C=C=[Pt] <=> CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.48094e-14,'m^2/(molecule*s)'), n=1.85713, Ea=(211.87,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04212, dn = +|- 0.00531589, dEa = +|- 0.0334793 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00483641 1.61326644 12.61751695 +Pt 2.83333804 1.63279941 12.57504411 +Pt 5.67083683 1.63313596 12.58795594 +Pt 1.41751979 4.08475196 12.57360888 +Pt 4.26770719 4.09321136 12.62318455 +Pt 7.06171401 4.09859763 12.63435338 +Pt 2.84613305 6.5416585 12.61652657 +Pt 5.65442816 6.52146042 12.64985594 +Pt 8.49738927 6.5344769 12.57933557 +Pt -0.00092034 0.01239896 14.99754598 +Pt 2.86535547 -0.00256937 14.88666282 +Pt 5.64799428 -0.0074132 14.90700926 +Pt 1.44217843 2.47264377 14.90721024 +Pt 4.25058392 2.43301722 14.89905079 +Pt 7.08717625 2.4614643 14.90903169 +Pt 2.82194683 4.88213202 14.89839126 +Pt 5.68688619 4.86540666 15.14190901 +Pt 8.51983852 4.8984893 14.92190868 +C 4.9405579 4.04989709 18.04691198 +C 5.65823615 5.0371684 17.16848632 +H 3.91292271 3.86435348 17.73104825 +H 4.93020092 4.4204098 19.07993927 +H 5.4750888 3.09177083 18.05394266 +H 6.65232651 5.30753986 17.54071757 +H 5.06649917 6.14575502 17.22090238 +O -1.09909196 0.78303897 18.96475758 +C -0.58923036 0.38900524 17.97226427 +C 0.12998197 0.0087314 16.93902783 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 63, +label = "C=CC[Pt] + O=C=C=[Pt] <=> C=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3688e-09,'m^2/(molecule*s)'), n=-0.104569, Ea=(213.383,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.049, dn = +|- 0.00616309, dEa = +|- 0.038815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03088541 1.63024737 12.64716859 +Pt 2.81718319 1.6331486 12.57632512 +Pt 5.66146315 1.64134499 12.61828618 +Pt 1.40172027 4.08709415 12.5801401 +Pt 4.23635811 4.08979345 12.58875311 +Pt 7.06582511 4.06057248 12.63102891 +Pt 2.82959166 6.54402882 12.61550253 +Pt 5.63279561 6.54974019 12.6175657 +Pt 8.47670485 6.53431475 12.57170068 +Pt -0.00440814 -0.01862121 15.00504907 +Pt 2.8391485 0.00346728 14.90870858 +Pt 5.61552486 -0.01719229 14.8886288 +Pt 1.40912419 2.47469683 14.89027587 +Pt 4.21056828 2.45690938 14.90087379 +Pt 7.037403 2.47440275 15.10428043 +Pt 2.79540695 4.88797874 14.90930261 +Pt 5.65463274 4.89924515 14.90717479 +Pt 8.47910206 4.91700793 14.92026493 +C 5.82932975 2.15967965 17.87254552 +C 7.07574955 2.36087716 17.14979517 +C 5.41396424 2.97478743 18.86575763 +H 5.20842028 1.31531338 17.58250004 +H 7.7272553 3.12746607 17.57994529 +H 7.79174676 1.3027734 17.20079041 +H 4.4672808 2.81418592 19.36767735 +H 5.99566786 3.83432515 19.17858652 +O -0.09439138 -1.30951946 18.99181563 +C -0.09539868 -0.6938811 17.98135081 +C 0.0313291 0.11775527 16.95259705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 64, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40671e-13,'m^2/(molecule*s)'), n=1.60836, Ea=(37.9894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0128, dn = +|- 0.00163904, dEa = +|- 0.0103226 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03317813 1.63089067 12.62982967 +Pt 2.85643651 1.63537307 12.63538069 +Pt 5.65466459 1.63911425 12.65656368 +Pt 1.40995407 4.07029797 12.58560256 +Pt 4.24227187 4.06555422 12.60824524 +Pt 7.07140135 4.05571033 12.61663834 +Pt 2.82674661 6.52823298 12.57811925 +Pt 5.65717764 6.53563951 12.5666568 +Pt 8.48722867 6.52431699 12.57765984 +Pt 0.01120887 -0.06417068 14.92152384 +Pt 2.81476211 -0.06388758 14.90967039 +Pt 5.66059243 -0.04705806 14.89479766 +Pt 1.41184249 2.41397435 14.8998003 +Pt 4.2067566 2.40646675 15.03711056 +Pt 7.14231205 2.3931956 15.09525927 +Pt 2.81388699 4.89091664 14.90208815 +Pt 5.66771512 4.89210154 14.88374999 +Pt 8.49786923 4.88570853 14.90942021 +N 4.43137221 2.627224 17.08627832 +C 3.70283318 1.75454242 18.02234352 +H 3.9986306 1.99729628 19.04929387 +H 2.62180739 1.89750708 17.924989 +H 3.9396349 0.71223463 17.81093314 +H 4.23094215 3.60446347 17.31103123 +O 7.86122218 3.2407202 17.85131841 +C 7.0979485 2.34347649 17.15129636 +H 7.2833815 1.35585985 17.5871795 +H 5.81681988 2.54284301 17.18268841 +H 7.80239615 4.11213885 17.41348638 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 65, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> [Pt]CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.33805e-14,'m^2/(molecule*s)'), n=1.82679, Ea=(116.879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02318, dn = +|- 0.00295268, dEa = +|- 0.0185959 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00765927 1.63286789 12.56872332 +Pt 2.82967103 1.63923513 12.5910836 +Pt 5.64568255 1.64884798 12.59628149 +Pt 1.42163108 4.13311134 12.5816067 +Pt 4.25557437 4.11327084 12.64082096 +Pt 7.05805646 4.11473732 12.63034034 +Pt 2.85260447 6.55874233 12.65638449 +Pt 5.65883121 6.53123544 12.66947807 +Pt 8.45981271 6.58001627 12.63575551 +Pt -0.00755828 0.04538395 15.05020966 +Pt 2.8399155 0.03297153 15.08060701 +Pt 5.66904126 0.02543689 14.92490573 +Pt 1.39025962 2.57978209 14.82637835 +Pt 4.2535283 2.40556828 14.97332415 +Pt 7.10150997 2.44037841 14.88365809 +Pt 2.78794765 4.98236814 15.06853399 +Pt 5.75419401 4.87277889 15.17925821 +Pt 8.51428312 4.95527966 14.90969023 +C 4.53522196 4.12094447 17.56844066 +C 5.84322738 4.80609882 17.20757145 +C 4.06507908 3.96675419 16.14195542 +H 4.67064536 3.15793339 18.07388862 +H 3.85747127 4.74545075 18.16207701 +H 6.76795854 4.4978653 17.69963052 +C 5.5618524 7.32162801 17.73585956 +C 5.2759905 7.66773087 18.99145873 +C 5.64498837 7.94474197 16.47061262 +H 5.75839799 6.06044827 17.55185198 +H 5.28609394 6.94948122 19.80273299 +H 5.01608082 8.69355554 19.24158982 +H 5.65210681 9.0598746 16.68964219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 66, +label = "OCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.92619e-07,'m^2/(molecule*s)'), n=0.674089, Ea=(174.899,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05196, dn = +|- 0.00652623, dEa = +|- 0.0411021 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03831162 1.60549719 12.61127246 +Pt 2.84872198 1.64001685 12.57616295 +Pt 5.67650215 1.64518279 12.56556432 +Pt 1.4625094 4.10424003 12.60473804 +Pt 4.28472911 4.11512093 12.65594168 +Pt 7.06861963 4.1213011 12.6080137 +Pt 2.86243611 6.54144971 12.61706749 +Pt 5.67181581 6.51636563 12.68878537 +Pt 8.50380991 6.55082118 12.56996603 +Pt 0.03606938 0.16330404 15.05251658 +Pt 2.88581989 0.04527261 14.91223645 +Pt 5.65321476 0.03248531 14.88078453 +Pt 1.45431852 2.4940837 14.91703463 +Pt 4.26945292 2.44282733 14.88487078 +Pt 7.11345306 2.48315276 14.83947864 +Pt 2.76898931 4.87524081 15.0005461 +Pt 5.82761893 4.87034742 15.30931011 +Pt 8.52893716 4.92983247 14.87742194 +O 6.41550169 2.93492493 19.43445099 +C 5.63923389 3.27456275 18.28028885 +C 6.29819107 4.48202743 17.61128752 +H 4.63450996 3.5176094 18.63530217 +H 5.56857532 2.4337301 17.58385333 +H 6.28314258 5.38806148 18.22250615 +H 7.32548065 4.27367437 17.31950202 +H 7.1141677 2.32016074 19.16362588 +O 3.69994112 7.4536503 18.0374649 +C 4.06799079 5.73200584 16.22573156 +C 3.8989294 6.9392393 16.97835138 +H 5.08028763 5.04212156 16.90462213 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 67, +label = "CN=[Pt] + vacantX <=> C[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.00144e-07,'m^2/(molecule*s)'), n=0.563263, Ea=(169.391,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08188, dn = +|- 0.0101396, dEa = +|- 0.0638587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01046242 1.64092719 12.61770962 +Pt 2.8535621 1.64715071 12.63125545 +Pt 5.66309581 1.64562551 12.61542676 +Pt 1.42165371 4.08460953 12.5837822 +Pt 4.25704803 4.08047055 12.6157192 +Pt 7.07960047 4.08725891 12.59870609 +Pt 2.83899424 6.54231939 12.58298308 +Pt 5.66272478 6.52585383 12.61745604 +Pt 8.49543886 6.54445503 12.5838955 +Pt 0.00983978 0.0051748 14.93710024 +Pt 2.83167467 -0.00523242 14.92574772 +Pt 5.67362522 -0.02976461 14.89577774 +Pt 1.41299271 2.45334062 14.92614826 +Pt 4.17101592 2.4052232 15.06818872 +Pt 7.17150692 2.4058886 14.9951807 +Pt 2.81218308 4.92560783 14.89572425 +Pt 5.66899686 5.00669529 14.99537745 +Pt 8.52549529 4.92117582 14.89370933 +N 5.72012148 3.30186415 15.98791744 +C 4.55027509 2.62093223 17.42026929 +H 5.37820897 2.07046077 17.84742795 +H 4.40204267 3.61500899 17.82068643 +H 3.62830164 2.03375499 17.41037589 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 68, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.76568e-14,'m^2/(molecule*s)'), n=1.64789, Ea=(84.6146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0388, dn = +|- 0.00490494, dEa = +|- 0.0308912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01577614 1.6201552 12.66748834 +Pt 2.82582501 1.67244157 12.57630626 +Pt 5.65864699 1.66160735 12.59558204 +Pt 1.38722758 4.09585391 12.56140236 +Pt 4.25777537 4.11919411 12.6051723 +Pt 7.04396733 4.12293228 12.6400149 +Pt 2.84056892 6.57391255 12.61110731 +Pt 5.65453395 6.56585884 12.62094372 +Pt 8.50104373 6.5570028 12.57494824 +Pt 0.01017849 0.08202783 15.1033951 +Pt 2.89627546 0.09779639 14.8564736 +Pt 5.65540861 0.06779717 14.91647607 +Pt 1.41737694 2.53018521 14.92670807 +Pt 4.246594 2.52139438 14.91876505 +Pt 7.05933476 2.54456444 14.93772065 +Pt 2.76427253 4.92707253 14.8386505 +Pt 5.66032183 4.99209212 15.08137942 +Pt 8.48750259 4.96880471 14.92863991 +C 4.1778159 5.40163171 17.76519347 +C 5.04027268 6.09213988 16.72185989 +H 3.23434225 5.02155573 17.3678011 +H 3.95091387 6.08479097 18.59229738 +H 4.74355652 4.55590203 18.17018113 +H 5.9236363 6.53992322 17.17997127 +H 4.28391011 7.44589571 16.72017084 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 69, +label = "CC(O)[Pt] + N[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.13205e-13,'m^2/(molecule*s)'), n=1.72139, Ea=(220.514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08931, dn = +|- 0.0110214, dEa = +|- 0.0694125 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03671918 1.64338068 12.64457335 +Pt 2.80143837 1.61924893 12.59527186 +Pt 5.66977153 1.64812591 12.60441375 +Pt 1.40233927 4.08778985 12.58477965 +Pt 4.24558278 4.11093767 12.56521202 +Pt 7.06284618 4.05664318 12.65886192 +Pt 2.84351382 6.5375039 12.56491428 +Pt 5.68999761 6.56015158 12.66603325 +Pt 8.45929445 6.53118238 12.59713022 +Pt -0.04221716 -0.01282232 14.94450197 +Pt 2.79632251 0.00811379 15.10861335 +Pt 5.65916009 -0.05113026 14.80590032 +Pt 1.3638876 2.46680408 14.91072573 +Pt 4.17995398 2.50388796 14.80672011 +Pt 7.00221442 2.44917963 15.20308278 +Pt 2.7940752 4.90432761 14.9181473 +Pt 5.61196247 4.90902646 14.94061542 +Pt 8.46375956 4.89414377 14.92521963 +O 7.85078295 1.61672641 17.86918285 +C 5.04188009 1.29784303 17.63060318 +C 6.92277561 2.32719174 17.19004336 +H 4.53683076 2.09056901 17.09735247 +H 5.04146086 1.31113132 18.71576193 +H 5.45603342 0.43972661 17.12462713 +H 6.65863462 3.22060904 17.7605508 +H 8.1688019 0.89206931 17.28161004 +N 3.14325943 0.21625235 17.13364567 +H 2.4136599 0.75313376 17.60240361 +H 3.22934269 -0.687059 17.59990061 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 70, +label = "CC(C)[Pt] + CC(=O)[Pt] <=> CC(C)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31255e-16,'m^2/(molecule*s)'), n=1.51794, Ea=(118.741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01482, dn = +|- 0.0018948, dEa = +|- 0.0119334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02222437 1.6458496 12.64919075 +Pt 2.83092809 1.642416 12.57299086 +Pt 5.68413984 1.65462805 12.63528898 +Pt 1.41535831 4.09552731 12.58274625 +Pt 4.2476728 4.09735636 12.58958159 +Pt 7.07340564 4.06312571 12.64651911 +Pt 2.84173638 6.55388112 12.60544415 +Pt 5.65361371 6.54997973 12.59693301 +Pt 8.49483815 6.54690945 12.57098818 +Pt 0.00520435 0.00772553 15.01239903 +Pt 2.83074737 0.01689967 14.90145411 +Pt 5.64923258 0.00774268 14.89814443 +Pt 1.42610752 2.46586636 14.88967525 +Pt 4.22770812 2.47002569 14.89291394 +Pt 7.07925801 2.4776445 15.21974734 +Pt 2.82869563 4.92392822 14.91085024 +Pt 5.64961593 4.94070559 14.92055009 +Pt 8.49591059 4.94035216 14.88989756 +C 8.018006 3.39120186 17.95964653 +C 5.8436727 2.09160725 17.96721459 +C 7.09437269 2.45942635 17.2080989 +H 8.0932786 3.10598373 19.01550564 +H 7.57781955 4.3959522 17.92062104 +H 9.01264807 3.46300996 17.52069039 +H 5.3625295 1.19278031 17.57989315 +H 6.0548708 1.96238448 19.03492876 +H 5.13065459 2.91944781 17.86035471 +H 7.82779676 1.1796585 17.34232574 +O -0.95770077 -0.73680249 18.09608288 +C 1.2444782 0.29244713 18.22281571 +C -0.18569932 0.12917339 17.76255068 +H 1.2247792 0.41429738 19.31195957 +H 1.80015513 -0.61505479 17.97923055 +H 1.72584197 1.14917804 17.75712807 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 71, +label = "CC(C)[Pt] + N=[Pt] <=> CC(C)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28855e-11,'m^2/(molecule*s)'), n=0.802977, Ea=(116.85,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03485, dn = +|- 0.0044133, dEa = +|- 0.0277949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02329445 1.62113143 12.64343418 +Pt 2.83335746 1.63244671 12.57739467 +Pt 5.68909488 1.62474788 12.64799536 +Pt 1.40366447 4.07276447 12.5720899 +Pt 4.25895758 4.07096711 12.57265641 +Pt 7.07945008 4.05582878 12.61148222 +Pt 2.83058533 6.5279451 12.59045522 +Pt 5.63967309 6.56220571 12.63661303 +Pt 8.51429568 6.56366945 12.63394631 +Pt 0.01714141 -0.08315527 15.01715604 +Pt 2.82804878 -0.01209103 14.93970053 +Pt 5.63258412 -0.07971067 15.0089255 +Pt 1.41347203 2.40730777 14.88394654 +Pt 4.25791188 2.40892728 14.89481709 +Pt 7.08820114 2.62646294 15.12087974 +Pt 2.83266278 4.7878456 14.85983179 +Pt 5.66077565 4.91204109 14.90528047 +Pt 8.49812069 4.9147744 14.90720798 +C 8.41749718 2.75527055 17.88728467 +C 5.90906915 2.95074508 17.92279398 +C 7.12047709 2.44744948 17.17688783 +H 8.33495837 2.48435165 18.94891721 +H 8.63548252 3.83190192 17.83933306 +H 9.27326797 2.22486542 17.4604977 +H 5.96732595 2.66342304 18.98126269 +H 5.87671357 4.05005235 17.88487018 +H 4.96739648 2.5807016 17.51034104 +H 7.0577969 1.13374673 17.01003847 +N 7.06258528 -0.06174796 16.48335751 +H 7.05601437 -0.86689059 17.12211569 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 72, +label = "[Pt]=CCC#[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.79484e-07,'m^2/(molecule*s)'), n=0.717513, Ea=(141.376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03765, dn = +|- 0.00476134, dEa = +|- 0.0299868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04460613 1.64748108 12.62583724 +Pt 2.80697314 1.62205663 12.57356062 +Pt 5.67414543 1.64354416 12.60858898 +Pt 1.45052762 4.10099757 12.60217515 +Pt 4.26969976 4.06411992 12.65128501 +Pt 7.08710593 4.08318249 12.63468878 +Pt 2.87063043 6.49842609 12.59828082 +Pt 5.68853923 6.51103967 12.68396481 +Pt 8.49357194 6.55163448 12.5830963 +Pt 0.02452844 0.05386207 14.94162722 +Pt 2.8609022 0.03074832 15.02408886 +Pt 5.75418185 -0.0337372 14.83900786 +Pt 1.35578765 2.46931391 14.87634138 +Pt 4.18849193 2.36243636 14.92615656 +Pt 7.08277584 2.46039354 15.17452442 +Pt 2.84015698 4.95560709 15.1563873 +Pt 5.83728174 4.98876589 15.13964592 +Pt 8.59807255 4.94451115 14.88280322 +C 5.07092486 3.66932276 17.27118233 +C 6.44919284 3.60611191 16.74137618 +C 4.29203583 4.02377203 16.06318114 +H 4.91195042 4.21173305 18.20773952 +H 4.54993517 2.39788714 17.38704607 +H 7.24996519 3.86862496 17.43237415 +C 3.87247731 1.35597578 16.77546255 +H 2.92159165 1.48216762 17.29402528 +H 4.51624659 0.56377273 17.15945222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 73, +label = "CC[Pt] + C=C(O)[Pt] <=> C=C(O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9311e-07,'m^2/(molecule*s)'), n=-1.10646, Ea=(126.567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00716, dn = +|- 0.000918741, dEa = +|- 0.00578621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {14,S} +10 *2 C u0 p0 c0 {9,S} {11,D} {15,S} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {9,S} +15 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0198885 1.62670529 12.62773913 +Pt 2.80801289 1.65877535 12.55444408 +Pt 5.65520101 1.65533972 12.58153457 +Pt 1.38525411 4.10339171 12.56858175 +Pt 4.25252269 4.1279407 12.63374529 +Pt 7.02698932 4.13033805 12.65853028 +Pt 2.83329281 6.5649183 12.6107683 +Pt 5.62707236 6.52184757 12.66075595 +Pt 8.48208375 6.5484229 12.57160319 +Pt -0.06461723 0.10596793 15.05591822 +Pt 2.81812252 0.06647505 14.82137099 +Pt 5.61574701 0.03700215 14.89741255 +Pt 1.37473196 2.52284399 14.90592441 +Pt 4.19691073 2.47225373 14.84773156 +Pt 7.03775225 2.51224908 14.91051991 +Pt 2.74212276 4.93137576 14.87377435 +Pt 5.58395389 4.94471226 15.4123506 +Pt 8.45654109 4.94764828 14.9424829 +C 5.87929738 4.06683207 18.82386489 +C 4.95953122 4.15768763 17.62822179 +H 5.85434414 4.95730248 19.44743368 +H 6.91597727 3.86893907 18.5359606 +H 5.54964152 3.2176163 19.43605591 +H 3.95307427 4.50427712 17.84306581 +H 4.89793804 3.19277371 17.12107149 +O 6.60367163 6.57017268 17.64495373 +C 4.35449433 7.06020559 17.13593137 +C 5.50112043 6.18083568 16.98167441 +H 3.4110555 6.59282869 17.39916821 +H 4.56356311 7.96362238 17.70778404 +H 7.38731159 6.11336353 17.27206549 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 74, +label = "NC[Pt] + CC#[Pt] <=> NC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.7522e-13,'m^2/(molecule*s)'), n=1.62042, Ea=(246.421,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01319, dn = +|- 0.00168829, dEa = +|- 0.0106328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02058941 1.60478654 12.63424804 +Pt 2.80528766 1.63319193 12.58039254 +Pt 5.63873833 1.63465806 12.58821028 +Pt 1.39296923 4.08521581 12.5742265 +Pt 4.23744774 4.0967864 12.62376903 +Pt 7.03870585 4.10160317 12.61501106 +Pt 2.83639876 6.55598051 12.6482786 +Pt 5.62572526 6.53385398 12.65154406 +Pt 8.47250033 6.53525502 12.57686954 +Pt -0.10303382 0.03138341 15.08644712 +Pt 2.80486575 -0.00995116 14.89562975 +Pt 5.56450416 -0.00112551 14.91524627 +Pt 1.38522008 2.48460909 14.91882565 +Pt 4.18325759 2.43221058 14.90671604 +Pt 7.01911755 2.47940112 14.89669642 +Pt 2.75669633 4.87447033 14.91486253 +Pt 5.64090493 4.84781982 15.08262615 +Pt 8.46495861 4.9007182 14.9215105 +N 4.88377788 4.0399263 17.90055768 +C 5.59964785 4.97602266 17.16954163 +H 6.59772713 5.12544796 17.5872656 +H 5.07158282 6.0513985 17.17705386 +H 5.40691 3.37427067 18.45246951 +H 4.05532727 3.64829137 17.46708231 +C -0.61562356 0.40303185 18.16889935 +C 0.00544943 -0.01915074 16.90908297 +H -1.48419372 1.04265888 17.97133697 +H -0.93390789 -0.47824905 18.74122564 +H 0.11718459 0.94931023 18.77698016 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 75, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.27867e-16,'m^2/(molecule*s)'), n=1.58211, Ea=(137.81,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01545, dn = +|- 0.00197595, dEa = +|- 0.0124445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02613708 1.65255023 12.63770869 +Pt 2.82081121 1.64888243 12.57620359 +Pt 5.66900819 1.65741059 12.62815981 +Pt 1.40613392 4.10386741 12.58846803 +Pt 4.23700144 4.1041137 12.58951147 +Pt 7.06459426 4.07447598 12.64174728 +Pt 2.83022699 6.55876895 12.60499467 +Pt 5.64648957 6.55893637 12.59281362 +Pt 8.48489039 6.5504773 12.57637376 +Pt -0.01545702 0.02170348 14.99321144 +Pt 2.8126975 0.02803825 14.90847937 +Pt 5.62846256 0.01193185 14.90508448 +Pt 1.41349755 2.48167385 14.89853494 +Pt 4.21137602 2.47959125 14.89790053 +Pt 7.06782612 2.47646559 15.1298348 +Pt 2.81071322 4.93429402 14.91961822 +Pt 5.62726083 4.9593939 14.91186809 +Pt 8.48135174 4.94843142 14.90926958 +C 5.8675855 2.44438976 17.89436961 +C 7.08933328 2.5501227 17.10895465 +C 5.57141223 3.30308319 18.88995376 +H 5.15809705 1.66882365 17.61970206 +H 7.85805699 3.20456084 17.53055706 +H 7.7416806 1.30514252 17.3563583 +H 4.62023187 3.25673782 19.40701678 +H 6.24826201 4.10247371 19.1735202 +O -0.97186641 -0.56970123 18.2584868 +C 1.21050666 0.52581475 18.2640585 +C -0.22737022 0.29009526 17.87915022 +H 1.78619877 -0.37600506 18.04443347 +H 1.63437059 1.37270806 17.727889 +H 1.23123034 0.70835347 19.34469269 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 76, +label = "[Pt]CCC#[Pt] + OO[Pt] <=> [Pt]=CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.73808e-13,'m^2/(molecule*s)'), n=1.52743, Ea=(94.631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0099, dn = +|- 0.00126923, dEa = +|- 0.00799356 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01629009 1.66299331 12.6019121 +Pt 2.84349889 1.6365113 12.63167424 +Pt 5.66515827 1.64510497 12.6125637 +Pt 1.41684965 4.09131357 12.57384141 +Pt 4.26402174 4.0933933 12.64537909 +Pt 7.05447967 4.0941879 12.64650608 +Pt 2.83300274 6.538129 12.57252881 +Pt 5.67170929 6.5314502 12.6280268 +Pt 8.48454727 6.54583081 12.59535288 +Pt -0.01912336 0.03658656 14.87354363 +Pt 2.8481441 0.03009073 14.9626858 +Pt 5.67810499 -0.03239618 14.89648495 +Pt 1.40908717 2.47105441 14.92812444 +Pt 4.20588191 2.41604845 15.03450342 +Pt 7.14181001 2.41408385 15.06205693 +Pt 2.77301946 4.91505487 14.91009021 +Pt 5.59273993 4.97198336 15.14134124 +Pt 8.50834765 4.90104871 14.89421311 +C 5.60433507 3.62612451 17.57479288 +C 5.35915629 5.06307303 17.15977346 +C 5.66964555 3.10503021 16.15366428 +H 4.80622449 3.16462588 18.16854767 +H 6.56334208 3.4793499 18.08390967 +H 4.46091445 5.54360478 17.55767116 +H 6.41950471 6.274174 17.33966231 +O 2.35765316 0.8245228 18.11087472 +O 2.86490747 -0.26851685 17.25985962 +H 1.77832401 1.30014899 17.47781258 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 77, +label = "C[Pt] + C=C=[Pt] <=> C=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66252e-14,'m^2/(molecule*s)'), n=1.73611, Ea=(141.523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02073, dn = +|- 0.00264409, dEa = +|- 0.0166524 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00899535 1.62108986 12.60793293 +Pt 2.82993524 1.62158405 12.60847713 +Pt 5.66633359 1.62227145 12.58820066 +Pt 1.41951697 4.04174154 12.61610108 +Pt 4.27203057 4.08167361 12.63283103 +Pt 7.06049195 4.08156887 12.63397331 +Pt 2.85208535 6.53576617 12.61729362 +Pt 5.66767788 6.50972596 12.62724258 +Pt 8.48218451 6.535914 12.6175765 +Pt -0.01038251 -0.04118886 14.99871299 +Pt 2.86503263 -0.04096299 14.99762781 +Pt 5.67236425 -0.02494128 14.91762031 +Pt 1.42205259 2.50708847 15.06723325 +Pt 4.25363682 2.40939252 14.90364703 +Pt 7.08662615 2.4085646 14.90394404 +Pt 2.82129696 4.88591772 14.91153032 +Pt 5.66946984 4.84078798 15.11979616 +Pt 8.51911614 4.88618128 14.91147351 +C 5.66574619 5.13865755 17.04527487 +H 6.59342567 5.02384105 17.60643983 +H 4.73288737 5.04092742 17.60086425 +H 5.67745191 6.67550198 17.09522734 +C 1.42315971 1.65872975 17.02240979 +C 1.43156551 0.33586954 16.39673173 +H 0.5116018 1.93388842 17.55410771 +H 2.33091501 1.94511955 17.55535456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 78, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.42742e-19,'m^2/(molecule*s)'), n=2.41266, Ea=(-21.0823,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02367, dn = +|- 0.0030146, dEa = +|- 0.0189859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00064956 1.6119472 12.61867953 +Pt 2.82704772 1.63700414 12.57896899 +Pt 5.6607224 1.63470411 12.589583 +Pt 1.4079752 4.0856474 12.56762329 +Pt 4.26016367 4.09742971 12.62384422 +Pt 7.06204189 4.09922068 12.6183736 +Pt 2.8377508 6.54499768 12.61723529 +Pt 5.64795016 6.53685308 12.65461209 +Pt 8.4887505 6.53831249 12.58438288 +Pt -0.03001215 0.03520735 15.03493476 +Pt 2.84868234 0.019929 14.91028438 +Pt 5.63358683 0.0056533 14.91615498 +Pt 1.42603628 2.47626603 14.91387586 +Pt 4.23383827 2.44220654 14.90842244 +Pt 7.07332191 2.46285787 14.90124632 +Pt 2.79944501 4.89486866 14.89587418 +Pt 5.68025719 4.88713203 15.03903293 +Pt 8.51007021 4.90934535 14.92122632 +N 5.61384235 5.04853231 17.14051382 +N 5.0576195 4.00289576 17.90949489 +H 6.58069178 5.15697096 17.44667727 +H 4.95021786 6.13420174 17.27100552 +H 5.59247967 3.14240098 17.79210942 +H 4.10867091 3.83237549 17.57981201 +O 0.45936381 0.98703421 17.86170187 +N -0.00121061 -0.15016475 17.10883393 +H -0.96372218 -0.24237635 17.43913235 +H 1.2851359 1.24089806 17.40514894 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 79, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.52448e-19,'m^2/(molecule*s)'), n=2.29039, Ea=(103.744,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01636, dn = +|- 0.0020901, dEa = +|- 0.0131634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 *2 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03461064 1.68485707 12.61138896 +Pt 2.86625118 1.72044556 12.60277718 +Pt 5.68313997 1.70071562 12.61956881 +Pt 1.43834997 4.16793092 12.59414796 +Pt 4.26549614 4.14513083 12.62325409 +Pt 7.1027688 4.16930617 12.56788726 +Pt 2.8449574 6.64542989 12.65812796 +Pt 5.66027016 6.62313032 12.60462641 +Pt 8.5335534 6.61879639 12.61380834 +Pt 0.01692228 0.17346405 15.17849999 +Pt 2.8519306 0.14279937 14.87740883 +Pt 5.71091234 0.2021284 15.12983325 +Pt 1.4670453 2.61786502 14.90992595 +Pt 4.29623951 2.58509155 15.04284321 +Pt 7.16194504 2.65288612 14.85436567 +Pt 2.86601464 5.07199603 14.90803969 +Pt 5.70837089 5.06834151 14.89324367 +Pt 8.54225154 5.0858316 14.9399144 +C 5.54928294 0.97044211 17.24005805 +C 6.85332623 1.25391908 17.8035679 +C 4.60853238 2.12162771 17.07592688 +H 5.07732236 0.06106143 17.60793379 +H 7.02267853 0.81855431 18.78308237 +H 7.19607171 2.28322443 17.72721114 +H 3.61006188 1.88930173 17.45521958 +H 4.98978531 3.05485974 17.4848547 +O 1.0467821 1.00511505 17.70067126 +C -0.11221365 -1.09024265 17.9856287 +C 0.13933625 0.2684458 17.33010262 +H 0.72700804 -1.75530688 17.77151853 +H -0.16667765 -0.94225641 19.06826912 +H -1.03572827 -1.53801497 17.61815445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 80, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07446e-18,'m^2/(molecule*s)'), n=2.65032, Ea=(135.989,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02473, dn = +|- 0.00314703, dEa = +|- 0.0198199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01681289 1.65542055 12.64792261 +Pt 2.80835702 1.64238147 12.6043198 +Pt 5.67716834 1.65473577 12.63680073 +Pt 1.40671097 4.07466267 12.61178345 +Pt 4.23818449 4.08828886 12.59025273 +Pt 7.06948128 4.07085589 12.62832642 +Pt 2.8242563 6.5414934 12.57997671 +Pt 5.65533913 6.54060687 12.57933138 +Pt 8.4867336 6.54380969 12.57070347 +Pt -0.00321588 0.00113953 14.89233666 +Pt 2.81795356 0.00914834 14.91023529 +Pt 5.63558804 -0.00521898 14.89394868 +Pt 1.43217041 2.46898087 15.05758024 +Pt 4.21253539 2.46154332 14.91011866 +Pt 7.06954108 2.45441753 15.1428288 +Pt 2.82080832 4.92269469 14.90615247 +Pt 5.6432417 4.92780441 14.90953666 +Pt 8.48171518 4.93377328 14.89263972 +C 6.59532688 1.53109142 18.04091071 +C 6.96972231 1.77417296 19.51082143 +C 7.13158954 2.56689253 17.09840703 +H 6.87646017 0.52278746 17.72002411 +H 5.49895459 1.57414999 17.9255072 +H 8.0384081 1.62792575 19.67631667 +H 6.43019917 1.0736588 20.15113943 +H 6.70900652 2.78908255 19.82243329 +H 7.15740113 3.58620307 17.49696002 +H 8.62691821 2.41127064 17.21249476 +O 1.59748206 3.70718999 17.90171163 +O 1.85844164 1.42348408 17.93756734 +C 1.31586749 2.42115523 17.49286101 +H 2.40380281 3.65985468 18.44695849 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 81, +label = "C=C=C[Pt] + O=C(O)O[Pt] <=> C=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.09325e-15,'m^2/(molecule*s)'), n=2.40005, Ea=(42.1329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00946, dn = +|- 0.00121288, dEa = +|- 0.00763868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01489124 1.65088829 12.55064217 +Pt 2.85446686 1.63135809 12.61410387 +Pt 5.66758513 1.63526787 12.59101334 +Pt 1.45672684 4.10138823 12.64285883 +Pt 4.25210803 4.08206861 12.63578971 +Pt 7.06535249 4.09951664 12.62662986 +Pt 2.84777464 6.52355386 12.59233071 +Pt 5.68456818 6.50552816 12.6167648 +Pt 8.503921 6.53708379 12.57638651 +Pt 0.03335318 0.04711877 14.8548007 +Pt 2.84821397 -0.00892769 14.92570132 +Pt 5.67465522 -0.01915774 14.88171528 +Pt 1.4287053 2.42748715 14.92255158 +Pt 4.24633991 2.36784958 14.98487519 +Pt 7.1517927 2.41729041 14.88397942 +Pt 2.75791094 4.91729104 15.06716023 +Pt 5.6795776 4.96179178 15.08571129 +Pt 8.49224848 4.9050995 14.89961957 +C 3.21507567 5.26520138 17.17893431 +C 4.32149558 4.56937287 16.64607234 +C 4.96698248 3.37296884 16.58204018 +H 2.54339528 4.69733585 17.8196066 +H 3.27843774 6.33234078 17.36187735 +H 6.05254671 2.81891446 17.30501422 +O 7.27161219 4.19761016 18.7998804 +O 7.09655128 2.34966521 17.56276119 +O 9.15454324 3.07104386 18.17273876 +C 7.93530388 3.17224822 18.16523238 +H 7.9508258 4.75798994 19.20670748 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 82, +label = "CC[Pt] + C=[Pt] <=> CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04773e-10,'m^2/(molecule*s)'), n=0.455601, Ea=(77.0413,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00943, dn = +|- 0.00120962, dEa = +|- 0.00761817 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01304511 1.62884359 12.5813534 +Pt 2.84462108 1.59779269 12.6364254 +Pt 5.67273348 1.63110375 12.58989147 +Pt 1.431695 4.07563188 12.56788422 +Pt 4.28204863 4.09567416 12.62687785 +Pt 7.07462664 4.09024009 12.62628706 +Pt 2.84413047 6.53400096 12.5772885 +Pt 5.69329208 6.52261571 12.66536549 +Pt 8.4915296 6.53875901 12.62235608 +Pt 0.00055428 -0.00146451 14.8977688 +Pt 2.84481116 -0.00420108 15.10922484 +Pt 5.70080706 -0.01006515 14.90249444 +Pt 1.42618886 2.46050327 14.91362495 +Pt 4.2740307 2.45779412 14.90937201 +Pt 7.10508886 2.43258162 14.90814222 +Pt 2.83993766 4.89420757 14.90223619 +Pt 5.68295465 4.88983873 15.14520822 +Pt 8.54424788 4.87624854 14.89080837 +C 4.65900803 4.91837975 18.0672937 +C 5.87293731 4.9528735 17.16743672 +H 3.91957352 5.67484842 17.80007061 +H 4.95272856 5.05666834 19.11474678 +H 4.1788519 3.93794837 17.97852717 +H 6.68291137 4.29388917 17.49376084 +H 6.39182747 6.04074796 17.30511942 +C 2.85305854 -0.08883069 17.050994 +H 2.1517067 0.53199965 17.6112478 +H 3.76347553 -0.37289343 17.57992056 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 83, +label = "[Pt]CCC#[Pt] + CCO[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.41819e-12,'m^2/(molecule*s)'), n=0.540522, Ea=(70.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01105, dn = +|- 0.00141532, dEa = +|- 0.00891365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01420639 1.64994131 12.59027622 +Pt 2.84531772 1.64488352 12.60451822 +Pt 5.65472622 1.64135226 12.60208262 +Pt 1.43275324 4.09258825 12.61403326 +Pt 4.25157772 4.09229109 12.67725986 +Pt 7.04172531 4.0774019 12.64661945 +Pt 2.83041504 6.52545095 12.59310928 +Pt 5.66127243 6.51001005 12.61194998 +Pt 8.48336166 6.52866046 12.57355548 +Pt 0.01561331 9.14e-06 14.87314225 +Pt 2.8369902 0.00540522 14.90286431 +Pt 5.6390738 -0.04282383 14.87256557 +Pt 1.40884004 2.4128662 14.91749621 +Pt 4.19745458 2.39543294 15.043499 +Pt 7.14634064 2.35300254 15.04081994 +Pt 2.75585518 4.88804479 14.98350489 +Pt 5.69842561 4.96177692 15.18390778 +Pt 8.47744429 4.8871363 14.88574598 +C 5.73204072 3.53709549 17.57249535 +C 5.60849538 5.01519152 17.23117193 +C 5.6908831 3.07009552 16.13826431 +H 4.89258161 3.13746051 18.15555158 +H 6.67022099 3.26029836 18.07069229 +H 6.28411039 5.70829719 17.73674264 +H 4.06162623 5.24984617 17.28824284 +O 3.00214645 5.05919915 17.20507656 +C 2.17724205 5.81961836 18.12403136 +C 1.12169133 4.91619214 18.73942488 +H 2.84349863 6.23289711 18.88930697 +H 1.71890032 6.65683821 17.58363442 +H 0.49206386 4.48459272 17.95768145 +H 1.58646902 4.10243297 19.30119255 +H 0.48495311 5.49194887 19.41788264 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 84, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95007e-08,'m^2/(molecule*s)'), n=0.493397, Ea=(111.086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02908, dn = +|- 0.00369301, dEa = +|- 0.0232585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05058621 1.58704771 12.56003501 +Pt 2.86854462 1.63226656 12.67398413 +Pt 5.64969289 1.63053001 12.58983314 +Pt 1.40395071 4.07866692 12.57622913 +Pt 4.24490424 4.08253295 12.62156482 +Pt 7.0577553 4.11783476 12.58514699 +Pt 2.83668163 6.55039813 12.61909885 +Pt 5.62682761 6.49035386 12.74898086 +Pt 8.4932067 6.55246757 12.6091319 +Pt -0.00594766 -0.03668328 15.20832181 +Pt 2.79105663 -0.02649953 14.97475399 +Pt 5.61220818 -0.0113851 15.00439208 +Pt 1.42029119 2.45670243 14.92438076 +Pt 4.16305921 2.46602324 15.05492383 +Pt 7.16474876 2.45744505 14.76077845 +Pt 2.75804245 4.91146502 14.87813553 +Pt 5.62370104 4.84088778 15.20140767 +Pt 8.47112313 4.91566332 14.90585263 +N 5.08096348 3.41247889 16.6506817 +C 4.25383298 3.90215804 17.76114641 +H 4.88466587 4.51123139 18.42054732 +H 3.39503698 4.50207773 17.44371961 +H 3.88614139 3.03867912 18.33059844 +N 6.71713574 1.50636772 17.35622782 +C 7.06148809 1.02305802 16.18672915 +H 6.79204725 0.95976158 18.20746573 +H 5.9770028 2.45957196 17.18593008 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 85, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31358e-07,'m^2/(molecule*s)'), n=0.60422, Ea=(91.3284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01467, dn = +|- 0.00187678, dEa = +|- 0.0118199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04867267 1.6302527 12.69265934 +Pt 2.80504577 1.65285699 12.56716807 +Pt 5.66927664 1.63570814 12.61135511 +Pt 1.43937285 4.12553459 12.62040584 +Pt 4.23674662 4.11783798 12.59371865 +Pt 7.0830047 4.09117948 12.62249305 +Pt 2.85777239 6.53309868 12.70329381 +Pt 5.62882989 6.57909467 12.61985717 +Pt 8.48930083 6.55627361 12.56965743 +Pt -0.04193247 0.11474711 15.2359764 +Pt 2.83474668 0.03121434 14.88282997 +Pt 5.65306599 -0.02171923 14.90699226 +Pt 1.38855644 2.50136089 14.88747672 +Pt 4.2128671 2.41837349 14.87317499 +Pt 7.02537727 2.56516025 15.1031877 +Pt 2.86988197 4.8895316 15.29825812 +Pt 5.68681956 5.01234417 14.93308033 +Pt 8.55882148 4.96301459 14.91930192 +C 5.15491967 3.5167454 17.42015838 +C 6.59382757 3.09626552 17.01250363 +C 4.47378969 3.94383508 16.13237173 +H 4.60341026 2.68081385 17.87304698 +H 5.18386589 4.33970816 18.14733022 +H 7.3588744 3.7417544 17.45854324 +O 9.63109756 0.22703014 17.81744472 +C 7.27694114 0.59314615 17.96545254 +C 8.43922455 0.26842681 17.18590383 +H 6.35337405 0.1265936 17.62644659 +H 7.40510051 0.56311152 19.05226292 +H 6.97363 1.79928038 17.59939553 +H 9.50836554 0.34598912 18.77791649 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 86, +label = "CC(C)[Pt] + N#[Pt] <=> CC(C)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.98276e-13,'m^2/(molecule*s)'), n=1.70016, Ea=(137.114,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03227, dn = +|- 0.00409175, dEa = +|- 0.0257697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,T} +13 *2 X u0 p0 c0 {12,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02741114 1.62877312 12.64916593 +Pt 2.83122737 1.62867017 12.57471454 +Pt 5.68911047 1.62897555 12.64888495 +Pt 1.41298093 4.07859002 12.57693917 +Pt 4.24939836 4.07889663 12.57675521 +Pt 7.0779759 4.04710674 12.62437381 +Pt 2.83086982 6.5384847 12.60902553 +Pt 5.64824104 6.54867586 12.6104387 +Pt 8.50733791 6.54827469 12.6102436 +Pt 0.11273577 -0.08378958 14.99522638 +Pt 2.83053231 -0.01709768 14.92780996 +Pt 5.54831207 -0.08361224 14.9940429 +Pt 1.43758459 2.44161474 14.88543828 +Pt 4.22440027 2.44145948 14.88564935 +Pt 7.07848325 2.60137885 15.26274136 +Pt 2.83114372 4.855453 14.88883898 +Pt 5.6680429 4.89920313 14.89799644 +Pt 8.48726227 4.89947637 14.8979678 +C 8.36320913 2.86981802 18.04768342 +C 5.7984556 2.88260967 18.04779639 +C 7.07916327 2.56048017 17.34178544 +H 8.28715381 2.60898861 19.11038564 +H 8.57650371 3.9469157 17.9778851 +H 9.22180114 2.35074322 17.61115366 +H 5.87036124 2.62061438 19.11063717 +H 5.59759619 3.96255618 17.97921729 +H 4.93397189 2.37488165 17.6099278 +H 7.07528852 1.10696463 17.12165091 +N 7.07673812 0.62608988 16.03362129 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 87, +label = "[Pt]CCC#[Pt] + O=C(O)[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.24371e-13,'m^2/(molecule*s)'), n=1.61846, Ea=(189.727,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01733, dn = +|- 0.00221389, dEa = +|- 0.013943 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01010843 1.66545779 12.59040818 +Pt 2.85110296 1.65785496 12.60404997 +Pt 5.66637617 1.64995734 12.60974996 +Pt 1.42529599 4.10011631 12.59396631 +Pt 4.2606282 4.09679725 12.66216512 +Pt 7.05056097 4.10350602 12.66602041 +Pt 2.83615569 6.53520824 12.59303461 +Pt 5.66659967 6.52018709 12.62031674 +Pt 8.49560471 6.54364343 12.58268815 +Pt 0.01020271 0.05018636 14.87296094 +Pt 2.8411818 0.0322171 14.89962538 +Pt 5.66078047 -0.01582811 14.89196732 +Pt 1.42865803 2.46661973 14.91434084 +Pt 4.19437884 2.41130998 15.04262912 +Pt 7.1607153 2.40746171 15.03523783 +Pt 2.79123743 4.94140466 14.99185854 +Pt 5.65140914 5.02016541 15.20360002 +Pt 8.53066178 4.91920291 14.90644671 +C 5.70336986 3.59704501 17.55220309 +C 5.50819532 5.04359592 17.18044066 +C 5.68697879 3.0740294 16.12993986 +H 4.92930245 3.16244648 18.19535216 +H 6.67816072 3.43673432 18.03191967 +H 5.81008048 5.87779257 17.81285314 +H 4.00867921 5.22976924 17.26795074 +O 2.47480322 4.10485567 18.12613434 +O 2.37398873 6.38862081 17.95027144 +C 2.85997143 5.32153411 17.64563879 +H 1.67670526 4.2472651 18.66842771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 88, +label = "[Pt]CCC#[Pt] + N[Pt] <=> [Pt]=CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.34436e-08,'m^2/(molecule*s)'), n=0.655377, Ea=(93.3932,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02081, dn = +|- 0.00265359, dEa = +|- 0.0167122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01506761 1.65332799 12.59905049 +Pt 2.84569482 1.61975835 12.65674408 +Pt 5.65920084 1.64051505 12.61160972 +Pt 1.41670246 4.08367477 12.56912047 +Pt 4.25885028 4.08687341 12.63651693 +Pt 7.05375577 4.0893729 12.6376854 +Pt 2.83332681 6.53521666 12.57140463 +Pt 5.67865841 6.5293147 12.65487668 +Pt 8.48031649 6.54288895 12.60697274 +Pt -0.03174983 0.03397723 14.87913371 +Pt 2.83940634 0.05020055 15.04060822 +Pt 5.67230738 -0.03081553 14.89628307 +Pt 1.40058645 2.48144611 14.91988771 +Pt 4.21277952 2.44030475 15.0514394 +Pt 7.12726552 2.42018076 15.04223716 +Pt 2.77141691 4.91999105 14.90728264 +Pt 5.59177998 4.97597401 15.13336349 +Pt 8.5064624 4.89874344 14.88500907 +C 5.70083943 3.64381709 17.59283534 +C 5.42155855 5.09664469 17.22887564 +C 5.6860508 3.16051989 16.159814 +H 4.94957886 3.15790048 18.22740008 +H 6.69425087 3.48722118 18.02651397 +H 4.42388177 5.43055966 17.53295322 +H 6.38844861 6.19784679 17.31501014 +N 2.83157835 -0.16982284 17.13316462 +H 2.4301593 0.65387651 17.58146009 +H 3.77836926 -0.29268107 17.49318977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 89, +label = "[Pt]CCC#[Pt] + O=CC[Pt] <=> O=CC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20878e-15,'m^2/(molecule*s)'), n=1.74468, Ea=(181.41,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02352, dn = +|- 0.0029947, dEa = +|- 0.0188605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *1 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *3 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01184754 1.66849207 12.62062058 +Pt 2.86125868 1.6695177 12.56734281 +Pt 5.69201501 1.66132399 12.65637905 +Pt 1.45191718 4.1055686 12.56916103 +Pt 4.30120932 4.08751076 12.68978168 +Pt 7.07122379 4.10569984 12.63795131 +Pt 2.82638112 6.56254213 12.6098989 +Pt 5.65132752 6.50497369 12.60022339 +Pt 8.51654918 6.56502814 12.56610751 +Pt 0.04982293 0.04482121 14.89127321 +Pt 2.82155408 0.0330306 14.80912237 +Pt 5.72687703 0.02944021 14.94827302 +Pt 1.45618604 2.49058213 14.90553493 +Pt 4.16524659 2.41706807 14.99766736 +Pt 7.24322597 2.49948708 15.07324533 +Pt 2.89130551 4.93226993 14.91550661 +Pt 5.70466026 5.01453715 15.32304487 +Pt 8.58731468 4.96602681 14.83319146 +C 6.91477601 4.45180748 17.72878108 +C 5.91858728 5.56352787 17.37465524 +C 6.55149966 3.58154406 16.54994576 +H 6.75042806 3.97241869 18.70169923 +H 7.95203417 4.79663497 17.67455114 +H 4.93464498 5.44890916 17.82512775 +H 6.28762036 6.58247906 17.45479275 +O 5.41757633 0.0597445 17.13842361 +C 4.33956499 2.21471314 17.01719377 +C 4.73246713 0.99879395 17.64730857 +H 3.7134219 2.86902831 17.62374203 +H 5.54723683 2.83811436 16.96957653 +H 4.48738968 0.87724583 18.71361572 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 90, +label = "C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2067e-08,'m^2/(molecule*s)'), n=0.575531, Ea=(266.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08177, dn = +|- 0.0101265, dEa = +|- 0.0637763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00738049 1.61197849 12.63908765 +Pt 2.82412996 1.63688155 12.59279781 +Pt 5.65637368 1.63557776 12.59468367 +Pt 1.40553155 4.08384817 12.58184656 +Pt 4.24159204 4.08841077 12.58887689 +Pt 7.07432885 4.08999056 12.578314 +Pt 2.8335519 6.54763311 12.62012045 +Pt 5.63638043 6.55502761 12.63503518 +Pt 8.48517376 6.54177517 12.58798116 +Pt 0.01238625 -0.0135696 15.08742964 +Pt 2.83853036 0.00262328 14.91913118 +Pt 5.63154919 -0.00047703 14.91388266 +Pt 1.41121239 2.46952247 14.91721885 +Pt 4.23268203 2.45302733 14.92103666 +Pt 7.0570282 2.48227795 14.9103681 +Pt 2.79907357 4.88502083 14.89471945 +Pt 5.66223731 4.88509565 14.90073446 +Pt 8.47835348 4.90600724 14.92558256 +C 5.25414782 5.49750508 18.54117163 +H 6.21834099 5.75757798 18.133915 +H 4.97004712 5.93065031 19.49422863 +H 4.84797508 4.52325079 18.2845229 +O -0.62166603 1.82172304 18.57996998 +C -0.29119469 -0.12918485 17.04748533 +C -0.41134715 0.92566728 17.85159571 +H -0.11904735 -1.12904135 17.60631659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 91, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44209e-14,'m^2/(molecule*s)'), n=1.6095, Ea=(62.9404,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02024, dn = +|- 0.00258154, dEa = +|- 0.0162585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02095988 1.6578664 12.60216983 +Pt 2.83675924 1.69255562 12.60093246 +Pt 5.63371673 1.61877803 12.62623605 +Pt 1.35431198 4.11887566 12.6499785 +Pt 4.23929317 4.10634761 12.61498305 +Pt 7.0550887 4.08515255 12.60971578 +Pt 2.79125485 6.55918217 12.62836425 +Pt 5.63964928 6.54332318 12.58025364 +Pt 8.49256489 6.54706331 12.6499267 +Pt -0.03231905 0.03821045 14.91306801 +Pt 2.80761835 0.09954287 14.85133014 +Pt 5.61393788 -0.14355243 15.13810943 +Pt 1.41033447 2.44090431 14.94460934 +Pt 4.25847167 2.47380247 15.08327718 +Pt 7.05208862 2.35041709 14.94180902 +Pt 2.78884618 4.86234721 14.89386957 +Pt 5.56891541 5.06631611 14.94575595 +Pt 8.42212997 4.77735063 15.08484663 +C 5.99943548 4.22660506 16.95663354 +C 7.07682548 5.08699562 16.56274595 +C 5.80294956 2.89774849 16.43190807 +H 5.36320456 4.55254464 17.78297505 +H 7.22977529 5.96843784 17.18552519 +N 5.64213852 0.7195222 17.90694778 +C 5.72146591 -0.27845748 17.10428329 +H 5.73235339 0.57033398 18.90870228 +H 5.64516635 1.85660267 17.31936578 +H 5.84148999 -1.28266573 17.5196149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 92, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> [Pt]CCC#[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01151e-13,'m^2/(molecule*s)'), n=1.69631, Ea=(78.989,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01084, dn = +|- 0.00138862, dEa = +|- 0.0087455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01931328 1.63326938 12.66709007 +Pt 2.82738244 1.64846272 12.57154248 +Pt 5.6912479 1.63065354 12.61391229 +Pt 1.46230826 4.12241958 12.6215168 +Pt 4.25603046 4.11269061 12.59253353 +Pt 7.10729891 4.08656579 12.61868143 +Pt 2.87831472 6.53308479 12.70088125 +Pt 5.65078286 6.58052544 12.61244465 +Pt 8.51266008 6.5560351 12.57819876 +Pt -0.01513278 0.09774121 15.22396506 +Pt 2.87148865 0.02698995 14.89472578 +Pt 5.69938045 -0.02697768 14.92679106 +Pt 1.41090707 2.4840045 14.88742513 +Pt 4.24645916 2.41234697 14.87693234 +Pt 7.06099485 2.57267124 15.07558258 +Pt 2.91332599 4.87497619 15.28869701 +Pt 5.72706501 5.01187223 14.9108112 +Pt 8.60138765 4.95927334 14.91870666 +C 5.21150143 3.49775006 17.41133127 +C 6.65282085 3.05790564 17.02000492 +C 4.53873988 3.94728242 16.12448099 +H 4.63514182 2.67667788 17.8556391 +H 5.24554538 4.31552229 18.14513949 +H 7.38459176 3.79280262 17.38011921 +N -0.67582133 0.82881468 17.98625535 +C 0.04202024 0.11080852 17.19052172 +H -0.52663546 0.7424482 18.9881674 +H -1.32837364 1.78276404 17.55274015 +H 0.75260877 -0.58475127 17.64623226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 93, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51233e-08,'m^2/(molecule*s)'), n=0.492185, Ea=(63.263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02433, dn = +|- 0.00309728, dEa = +|- 0.0195066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0052268 1.66371033 12.59793298 +Pt 2.85201991 1.69306367 12.60306649 +Pt 5.65288941 1.61112496 12.62651524 +Pt 1.37309896 4.1227111 12.64820337 +Pt 4.26546496 4.10950253 12.60809929 +Pt 7.07667657 4.0868408 12.61452666 +Pt 2.81099871 6.55802946 12.62213976 +Pt 5.66268679 6.53586713 12.58328154 +Pt 8.51263663 6.5471762 12.66452851 +Pt 0.01305031 0.04055206 14.88904113 +Pt 2.83415347 0.1033999 14.86460194 +Pt 5.62690619 -0.13502415 15.14496932 +Pt 1.44823866 2.44933422 14.9419548 +Pt 4.28447098 2.48111746 15.04296746 +Pt 7.10342593 2.33876586 14.94630384 +Pt 2.8330234 4.87311243 14.884528 +Pt 5.61934737 5.06953158 14.97523919 +Pt 8.46917536 4.77837371 15.0964088 +C 6.07107443 4.21891594 16.98330824 +C 7.15831374 5.06406536 16.59584137 +C 5.83233514 2.92814034 16.38451906 +H 5.45864407 4.52221288 17.83461083 +H 7.32902086 5.93082476 17.23248314 +O 6.80422974 -0.82277753 17.70909267 +C 5.1535192 0.78897973 17.95837273 +C 5.8410291 -0.1105089 17.1122487 +H 4.11283396 0.9995346 17.7413723 +H 5.43236715 0.77282566 19.0107754 +H 5.57048939 1.95723648 17.28494103 +H 7.30766178 -1.31578172 17.01870589 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 94, +label = "CC(C)[Pt] + O=C[Pt] <=> CC(C)=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56199e-16,'m^2/(molecule*s)'), n=1.4394, Ea=(116.088,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01551, dn = +|- 0.00198314, dEa = +|- 0.0124897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01891121 1.65477922 12.6622163 +Pt 2.81390841 1.64096825 12.60286358 +Pt 5.68207798 1.65361958 12.638893 +Pt 1.40839545 4.06880008 12.61033457 +Pt 4.23780397 4.08500447 12.58706034 +Pt 7.07346989 4.0626489 12.63434401 +Pt 2.82509607 6.5386328 12.58099259 +Pt 5.65665167 6.54195243 12.57484329 +Pt 8.48760563 6.53848999 12.57050488 +Pt -0.00484313 -0.005052 14.89508446 +Pt 2.81799651 0.0001001 14.91188378 +Pt 5.6362032 -0.00848323 14.886922 +Pt 1.42327395 2.44951735 15.0577545 +Pt 4.2174546 2.45385311 14.91202602 +Pt 7.0660427 2.45746298 15.21970017 +Pt 2.81534464 4.90575959 14.90835636 +Pt 5.63786446 4.92307864 14.89044153 +Pt 8.48571555 4.92323363 14.89391078 +C 7.11964472 3.78456708 17.93845093 +C 6.56013654 1.31675503 17.9761435 +C 7.07883945 2.48558705 17.18595077 +H 6.12566834 4.24480858 17.85925975 +H 7.83752882 4.49557743 17.52302592 +H 7.34086032 3.62098589 18.99818908 +H 6.73335115 0.35145681 17.50176806 +H 6.96899518 1.31750519 18.99234453 +H 5.47164628 1.4523266 18.06213659 +H 8.69595414 2.23485202 17.35520308 +O 1.88359135 3.21911233 18.05698519 +C 1.36480149 2.26114335 17.49790547 +H 1.78502309 1.23897111 17.50347486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 95, +label = "O=C(O)O[Pt] + OC[Pt] <=> OC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.12513e-17,'m^2/(molecule*s)'), n=1.69509, Ea=(80.6601,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02355, dn = +|- 0.00299833, dEa = +|- 0.0188834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00480603 1.62377618 12.58861242 +Pt 2.8365233 1.63818489 12.57085362 +Pt 5.66261044 1.62590413 12.57782992 +Pt 1.38559092 4.08790788 12.6411064 +Pt 4.26357282 4.08349317 12.60154308 +Pt 7.09093011 4.09172624 12.62645944 +Pt 2.83319362 6.52774388 12.58731362 +Pt 5.66737579 6.53025842 12.58684142 +Pt 8.49835604 6.50742389 12.61194456 +Pt -0.00955801 -0.02100975 14.9055657 +Pt 2.85800572 -0.00798408 14.86894204 +Pt 5.66971993 -0.01499441 14.90795741 +Pt 1.44390062 2.38609371 14.91933279 +Pt 4.25113386 2.40277823 14.92227642 +Pt 7.07691794 2.40920546 14.89415427 +Pt 2.84168155 4.86510515 14.9007272 +Pt 5.63092493 4.86456826 14.91995244 +Pt 8.55773028 4.83901832 15.13076634 +O 6.33220125 6.51889174 18.97945174 +O 6.02065488 5.16793043 17.24451687 +O 4.47136758 6.77082386 17.6874667 +C 5.5177117 6.18907472 17.93633462 +H 5.92290172 7.28030234 19.42119834 +O 9.42363192 5.53445968 17.87639633 +C 8.60831351 4.72988664 17.15900568 +H 8.67289309 3.72729656 17.59436767 +H 7.23025504 5.06335273 17.21498029 +H 9.44910621 6.42784853 17.48107305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 96, +label = "CCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46465e-20,'m^2/(molecule*s)'), n=2.64451, Ea=(-14.9953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01456, dn = +|- 0.00186295, dEa = +|- 0.0117328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03940861 1.6670467 12.61361692 +Pt 2.83824291 1.67674733 12.62421664 +Pt 5.66440706 1.66968711 12.60682377 +Pt 1.42144196 4.09338707 12.60057137 +Pt 4.25962739 4.09624687 12.61483231 +Pt 7.075761 4.11901338 12.6147268 +Pt 2.84889748 6.56958209 12.5623962 +Pt 5.67812562 6.5416236 12.62269462 +Pt 8.50554285 6.56766632 12.58102282 +Pt 0.01416925 0.07106814 14.91707089 +Pt 2.8658732 0.05915158 14.90328372 +Pt 5.70262209 0.04032208 14.89451409 +Pt 1.4515669 2.51215958 15.10819643 +Pt 4.28392651 2.48075278 15.01603958 +Pt 7.14048714 2.48827413 14.89597599 +Pt 2.84625872 4.99090977 14.85124134 +Pt 5.70289431 4.97959739 14.98155887 +Pt 8.5360682 4.9646993 14.89612645 +O 5.28726906 4.75075303 17.09126279 +C 6.23997974 5.06940461 18.12624736 +C 5.6069676 6.02741023 19.12838447 +H 6.55952619 4.13555833 18.60949357 +H 7.12386238 5.51491442 17.66078301 +H 5.27041718 6.93138325 18.61532381 +H 4.74295525 5.56982134 19.61635349 +H 6.33185395 6.31040577 19.89833093 +C 2.95757049 2.06510187 17.56608671 +C 4.24685867 2.36218502 17.11819712 +C 1.75125475 2.78712791 17.21494608 +H 2.83300922 1.22087259 18.24745861 +H 5.02165072 1.69729606 17.50345058 +H 4.7373086 3.63519514 17.16794981 +H 0.84879396 2.44829644 17.72129135 +H 1.86237428 3.87327019 17.25481712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 97, +label = "CC[Pt] + OC=[Pt] <=> CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61089e-10,'m^2/(molecule*s)'), n=0.325956, Ea=(59.11,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01305, dn = +|- 0.00166982, dEa = +|- 0.0105165 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00858293 1.61417107 12.61977787 +Pt 2.82006191 1.63243228 12.57591428 +Pt 5.65485551 1.63295352 12.58816508 +Pt 1.40496547 4.08554387 12.57092532 +Pt 4.25297601 4.10008562 12.63462078 +Pt 7.04089037 4.09894161 12.63443741 +Pt 2.83836681 6.54743952 12.62943122 +Pt 5.63551128 6.52404638 12.65840091 +Pt 8.48094923 6.53409803 12.57920958 +Pt -0.04396469 0.02573767 15.11408552 +Pt 2.81105323 0.00916721 14.8918605 +Pt 5.6152336 -0.0044916 14.90765014 +Pt 1.39581336 2.46280672 14.91070832 +Pt 4.20895937 2.43366897 14.89540467 +Pt 7.05604488 2.44453062 14.90680317 +Pt 2.77488797 4.89077803 14.90716064 +Pt 5.63320234 4.90330027 15.14999079 +Pt 8.4832304 4.90034992 14.90993698 +C 4.83263082 4.16483744 18.02322237 +C 5.66056382 4.99208785 17.09303732 +H 3.8004776 4.05292417 17.68643113 +H 4.85431706 4.56779754 19.04088584 +H 5.271048 3.15691933 18.04657834 +H 6.56725912 5.4216042 17.52728087 +H 4.8913092 6.34087069 17.28597273 +O -1.16505924 -0.11316492 17.86295846 +C 0.01648241 -0.02520643 17.15885072 +H 0.63080472 0.76093587 17.60421444 +H -1.81201126 -0.62343407 17.33861925 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 98, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08463e-05,'m^2/(molecule*s)'), n=-0.323673, Ea=(198.784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02548, dn = +|- 0.00324184, dEa = +|- 0.020417 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02330121 1.64115654 12.61755199 +Pt 2.82105253 1.60154667 12.6145171 +Pt 5.67114359 1.65598002 12.62114319 +Pt 1.43024467 4.0848743 12.57141342 +Pt 4.26779338 4.07937637 12.62282304 +Pt 7.0836025 4.08810803 12.62703295 +Pt 2.83665854 6.53646492 12.56686316 +Pt 5.68639322 6.51221291 12.6853551 +Pt 8.47404397 6.56349448 12.62458631 +Pt -0.01062422 0.00459155 14.90669921 +Pt 2.80584924 -0.05549681 15.15803493 +Pt 5.7320318 0.01352738 14.88577749 +Pt 1.42452979 2.4761424 14.90133353 +Pt 4.22730454 2.46809915 14.92056777 +Pt 7.16894169 2.50238624 15.09707351 +Pt 2.87052538 4.93996105 14.9114604 +Pt 5.7243426 4.85601518 15.12996465 +Pt 8.60268066 4.93354751 14.87561782 +C 5.47916542 2.94267457 17.49981642 +C 6.44561932 3.67110197 16.69401165 +C 4.45193017 2.35039948 16.83495756 +H 5.62317999 2.85181682 18.57581286 +H 7.24217565 4.15460141 17.26318764 +C 1.81984829 0.0618009 18.08369993 +C 2.78214204 0.31975231 16.99318108 +H 1.57439483 1.00010905 18.59629359 +H 0.90262095 -0.41977265 17.73357844 +H 2.3085471 -0.58660129 18.82707517 +H 3.6663232 1.26834329 17.23451666 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 99, +label = "CC[Pt] + C#[Pt] <=> CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56655e-13,'m^2/(molecule*s)'), n=1.62256, Ea=(146.818,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02118, dn = +|- 0.00269988, dEa = +|- 0.0170038 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00490634 1.64326745 12.59803799 +Pt 2.82606955 1.64281071 12.59447315 +Pt 5.66020514 1.65099658 12.59801417 +Pt 1.41007371 4.11750858 12.55812788 +Pt 4.26102105 4.11128447 12.62877014 +Pt 7.05773107 4.10957806 12.63151205 +Pt 2.84781511 6.57752582 12.63391655 +Pt 5.66018217 6.53878118 12.63761227 +Pt 8.47115264 6.57655521 12.63619496 +Pt -0.01020162 0.02024869 15.04503362 +Pt 2.83645406 0.0258966 15.04307785 +Pt 5.65771006 0.02147922 14.93511619 +Pt 1.40864565 2.53315681 14.89051562 +Pt 4.2300786 2.45326108 14.91072294 +Pt 7.08177688 2.45481242 14.92235152 +Pt 2.79789041 4.92308874 14.89907895 +Pt 5.64626549 4.84762525 15.1017726 +Pt 8.50470071 4.92408521 14.90938672 +C 4.5865722 4.73896946 17.99360524 +C 5.70296762 5.09342487 17.06326471 +H 4.51473599 3.64354052 18.02379577 +H 3.61967862 5.10856674 17.64384537 +H 4.77984253 5.09847142 19.0095375 +H 6.70989939 5.06134677 17.48743185 +H 5.67078097 6.53521152 17.0805434 +C 1.41478072 0.22953636 16.45434906 +H 1.40948419 1.00247701 17.23145156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 100, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6578e-13,'m^2/(molecule*s)'), n=1.78981, Ea=(139.89,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01975, dn = +|- 0.00251943, dEa = +|- 0.0158673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00716905 1.63068327 12.58945739 +Pt 2.83500277 1.63091992 12.58895203 +Pt 5.6681687 1.63548752 12.59136407 +Pt 1.42074488 4.11291461 12.55418585 +Pt 4.26406098 4.0917902 12.6164269 +Pt 7.06996024 4.09222201 12.61730448 +Pt 2.86074831 6.56560336 12.63783 +Pt 5.66865175 6.52723387 12.61917883 +Pt 8.47695229 6.56632623 12.6373642 +Pt -0.02195511 -0.02737494 14.99473935 +Pt 2.87686712 -0.02636108 14.99271611 +Pt 5.6741914 -0.01544109 14.92848417 +Pt 1.42639019 2.51849751 14.86230359 +Pt 4.24194618 2.4151953 14.90796479 +Pt 7.10520518 2.41530445 14.90879212 +Pt 2.82231337 4.88612948 14.91979937 +Pt 5.67304007 4.77976618 15.02082934 +Pt 8.52405866 4.8865192 14.91783995 +C 5.69052706 4.81978888 17.44629945 +H 6.65101643 4.95050908 17.94668743 +H 5.56150944 3.75625607 17.23850847 +H 4.84485636 5.11435907 18.07473342 +N 1.42988988 -0.01616524 16.43678334 +H 1.42980938 0.79959224 17.05948271 +H 1.42737378 -1.374333 16.82753044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 101, +label = "C=CC[Pt] + C=C=C=[Pt] <=> C=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.39907e-11,'m^2/(molecule*s)'), n=0.671594, Ea=(179.329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02957, dn = +|- 0.00375444, dEa = +|- 0.0236454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02253611 1.64051203 12.64808064 +Pt 2.82418229 1.64257621 12.5757616 +Pt 5.67123356 1.65223831 12.62556663 +Pt 1.41233643 4.10055233 12.58114512 +Pt 4.24104026 4.09769599 12.59097971 +Pt 7.07106408 4.07172209 12.6308266 +Pt 2.84771173 6.561796 12.63643411 +Pt 5.63494944 6.56207522 12.62496136 +Pt 8.48847309 6.54621376 12.56995019 +Pt 0.00443746 0.01311269 15.09374537 +Pt 2.84872219 0.02099097 14.90606407 +Pt 5.62658737 0.00549329 14.90198088 +Pt 1.41927206 2.4924894 14.88422892 +Pt 4.21562049 2.47540583 14.90322627 +Pt 7.04368688 2.49843303 15.10121878 +Pt 2.81146899 4.91422333 14.91898075 +Pt 5.65610581 4.92811521 14.90673172 +Pt 8.49152217 4.94211924 14.91448503 +C 5.95532561 2.33175782 17.94651934 +C 7.14984484 2.44700119 17.11671444 +C 5.74700592 3.1169661 19.02141468 +H 5.20535761 1.60108961 17.65545819 +H 7.91418016 3.11756041 17.51850002 +H 7.76502285 1.30245887 17.21663135 +H 4.83035992 3.05147716 19.59654957 +H 6.47054559 3.86640364 19.32389791 +C 1.44713018 -0.13303079 19.23472208 +C 0.77604266 0.08033375 18.11658954 +C 0.13186894 0.29802754 17.02606665 +H 1.10728282 -0.83827031 19.98746969 +H 2.3791614 0.38961472 19.43628467 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 102, +label = "NC[Pt] + O=C(O)[Pt] <=> NC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23773e-19,'m^2/(molecule*s)'), n=2.77444, Ea=(115.117,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03135, dn = +|- 0.00397707, dEa = +|- 0.0250475 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00722655 1.61397612 12.6142703 +Pt 2.8220967 1.62910288 12.57675731 +Pt 5.65819461 1.62878608 12.58953048 +Pt 1.40504018 4.08186755 12.5750041 +Pt 4.25931327 4.09245068 12.62858209 +Pt 7.04915718 4.09482544 12.63404469 +Pt 2.84148522 6.54196289 12.61798135 +Pt 5.64035471 6.52560817 12.65152277 +Pt 8.48670287 6.531965 12.58256848 +Pt -0.04852195 0.01842673 15.10350723 +Pt 2.81036227 -0.0048529 14.89128015 +Pt 5.63044634 -0.0128478 14.90353788 +Pt 1.39780158 2.44436089 14.91181994 +Pt 4.21563679 2.42469316 14.89978944 +Pt 7.06528432 2.4362186 14.91523607 +Pt 2.79388648 4.88343192 14.89286946 +Pt 5.64683312 4.87473465 15.12789629 +Pt 8.48633049 4.89055387 14.91411966 +N 4.98713132 4.05516917 17.89964407 +C 5.602521 4.99692202 17.14760633 +H 6.48919846 5.41325121 17.63126308 +H 4.87947671 6.19276442 17.12521866 +H 5.15984833 3.99846638 18.8930048 +H 4.17258101 3.57198696 17.54475527 +O -1.24403262 -0.47965625 17.77240844 +O 0.62622473 0.85571798 17.85972522 +C 0.00203913 -0.04639738 17.30427184 +H -1.48959539 0.13496355 18.48686379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 103, +label = "CC(C)[Pt] + C=[Pt] <=> C#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31892e-08,'m^2/(molecule*s)'), n=-0.418218, Ea=(122.091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04534, dn = +|- 0.00571313, dEa = +|- 0.0359812 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 *3 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 C u0 p0 c0 {14,S} {15,T} +14 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02090642 1.6496707 12.66094604 +Pt 2.82017512 1.6452857 12.59528503 +Pt 5.69603091 1.65216386 12.64262801 +Pt 1.41599989 4.07978334 12.60234736 +Pt 4.2462652 4.09196997 12.57775166 +Pt 7.08516737 4.0508555 12.65104834 +Pt 2.8424231 6.54838163 12.60159438 +Pt 5.65398066 6.54777251 12.59513016 +Pt 8.49616722 6.54096191 12.56626283 +Pt -0.00992639 -0.04205181 14.99719315 +Pt 2.863426 -0.00453959 14.89873227 +Pt 5.64022414 -0.00371688 14.90586633 +Pt 1.44839285 2.50129863 14.9948783 +Pt 4.24584042 2.46364791 14.87767927 +Pt 6.95870637 2.54525088 15.4976147 +Pt 2.82339134 4.91930091 14.90856955 +Pt 5.6639402 4.91326251 14.87958525 +Pt 8.49945572 4.95237523 14.91033766 +C 7.27728257 3.80147471 18.47869321 +C 5.94134907 1.60185807 18.46780541 +C 6.33293429 2.87471099 17.73425944 +H 6.77322931 4.12783908 19.39875377 +H 7.51869832 4.6881404 17.8920074 +H 8.21163165 3.31603212 18.77327948 +H 6.79868206 0.97423746 18.72808506 +H 5.4523341 1.89249146 19.40702506 +H 5.23854193 1.00378064 17.88741295 +H 5.44737042 3.41140884 17.40240923 +C 8.7617584 1.48880975 16.2254321 +H 9.11247246 1.30948753 17.24981896 +H 7.5785414 2.06331029 16.91781527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 104, +label = "CC[Pt] + OCO[Pt] <=> CC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.63067e-18,'m^2/(molecule*s)'), n=1.74622, Ea=(27.33,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02619, dn = +|- 0.00333134, dEa = +|- 0.0209807 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00676211 1.62097924 12.61719418 +Pt 2.83629374 1.64414151 12.57841982 +Pt 5.67031122 1.64963337 12.58208055 +Pt 1.41531923 4.09019757 12.56658681 +Pt 4.26761748 4.10322485 12.61462583 +Pt 7.05824973 4.11782406 12.63256797 +Pt 2.84577715 6.55207028 12.6019623 +Pt 5.65786122 6.5277246 12.65482662 +Pt 8.49799747 6.54665406 12.57339536 +Pt -0.00079934 0.0689783 14.97864484 +Pt 2.8738511 0.0364196 14.89140268 +Pt 5.6618832 0.02825462 14.89059739 +Pt 1.45671671 2.49562147 14.91325691 +Pt 4.26414601 2.46558601 14.90656825 +Pt 7.10055598 2.49074646 14.89883494 +Pt 2.8482062 4.90779002 14.8739094 +Pt 5.7505699 4.90482425 15.14193288 +Pt 8.55401235 4.92933492 14.90638236 +C 6.8707514 4.95619662 18.01619053 +C 5.64298421 4.89519817 17.15160978 +H 6.57494535 4.99477454 19.0730899 +H 7.50813416 5.81533803 17.80074886 +H 7.47964437 4.04790493 17.89322594 +H 4.90349786 4.17017648 17.50905775 +H 4.97192416 6.12378079 17.19947663 +O 2.41053122 6.40356262 18.09081602 +O 4.44499699 7.1975657 17.13283667 +C 3.37486695 7.42182093 18.06691644 +H 2.95013192 8.39668318 17.79952436 +H 3.81588105 7.451428 19.0662826 +H 1.89786098 6.44019975 17.25913773 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 105, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5099e-07,'m^2/(molecule*s)'), n=0.528142, Ea=(65.8591,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01929, dn = +|- 0.00246133, dEa = +|- 0.0155014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01372242 1.65517571 12.59682417 +Pt 2.8460211 1.68729294 12.60015284 +Pt 5.63905962 1.61927257 12.61799089 +Pt 1.36663489 4.11431406 12.64659803 +Pt 4.24790527 4.10699673 12.61345788 +Pt 7.06412951 4.0841595 12.60519048 +Pt 2.79150398 6.55907971 12.63543641 +Pt 5.64675963 6.53194018 12.57986249 +Pt 8.50578747 6.54301987 12.65958308 +Pt -0.00775608 0.02912704 14.89842443 +Pt 2.80403787 0.08716842 14.85204878 +Pt 5.60697065 -0.14011757 15.1259393 +Pt 1.42892981 2.43304338 14.94208786 +Pt 4.24200672 2.46560257 15.06246546 +Pt 7.08337903 2.33588941 14.92210637 +Pt 2.80511969 4.86282156 14.89566283 +Pt 5.59489676 5.05936945 14.96546104 +Pt 8.45277744 4.75355136 15.07358934 +C 6.06327525 4.22052029 16.96794696 +C 7.15895792 5.0567044 16.58256352 +C 5.81185177 2.94994891 16.33537283 +H 5.43903745 4.52786026 17.80957202 +H 7.34901184 5.92208711 17.21547734 +N 5.53730949 0.76968296 17.79893417 +N 5.68210238 -0.24958678 17.10949398 +H 5.58095465 0.65646073 18.81765013 +H 5.55744404 1.85590205 17.25737707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 106, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.02256e-15,'m^2/(molecule*s)'), n=1.19106, Ea=(167.333,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0289, dn = +|- 0.00367, dEa = +|- 0.0231136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {12,S} +10 O u0 p2 c0 {11,D} +11 *2 C u0 p0 c0 {9,S} {10,D} {13,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00117829 1.64797971 12.56486029 +Pt 2.82497568 1.64108069 12.58363679 +Pt 5.65210025 1.64685172 12.57839626 +Pt 1.41291192 4.09723566 12.57684718 +Pt 4.26901397 4.10872853 12.64213024 +Pt 7.04199473 4.11660921 12.64448236 +Pt 2.82519851 6.54734296 12.58059616 +Pt 5.66088959 6.50778493 12.65537593 +Pt 8.48303983 6.54793263 12.58508082 +Pt -0.01843515 0.06082365 14.86586227 +Pt 2.83400884 0.04225785 14.91193568 +Pt 5.64234612 0.02756452 14.90351464 +Pt 1.40282143 2.47545378 14.91209262 +Pt 4.22811648 2.46598221 14.90730638 +Pt 7.07194088 2.45546731 14.86432617 +Pt 2.78575151 4.9109693 14.88008901 +Pt 5.62237562 4.96320885 15.36269399 +Pt 8.49169071 4.93449983 14.89187855 +C 5.59459584 3.42934363 18.707999 +C 6.33743833 4.21096388 17.64749067 +H 4.86009468 2.75100128 18.27401855 +H 5.10264916 4.06307737 19.44451861 +H 6.34612912 2.81939748 19.22743901 +H 6.87092201 3.52428357 16.98638438 +H 7.01910967 4.97588205 18.00450326 +O 3.69801333 5.12161266 17.49704973 +O 5.30098407 6.71755249 17.72249872 +C 4.95204191 5.66299008 17.21985226 +H 3.23115786 5.78510608 18.04073604 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 107, +label = "C=C=C[Pt] + CC#[Pt] <=> C=C=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92105e-07,'m^2/(molecule*s)'), n=0.661288, Ea=(274.168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01653, dn = +|- 0.00211212, dEa = +|- 0.0133021 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03517615 1.58331155 12.58410413 +Pt 2.84239992 1.64174232 12.58929158 +Pt 5.62250536 1.64096573 12.61726052 +Pt 1.43277674 4.11358346 12.58827264 +Pt 4.22307579 4.09153863 12.65973612 +Pt 7.05767317 4.10138271 12.56728893 +Pt 2.84018963 6.50057303 12.73406801 +Pt 5.63086701 6.54215553 12.63153534 +Pt 8.48314247 6.54456166 12.57233835 +Pt -0.04636207 0.118009 15.11359874 +Pt 2.82214565 0.00800283 14.89774418 +Pt 5.600569 0.02028928 14.91857825 +Pt 1.35943927 2.44941805 14.79986288 +Pt 4.21349314 2.4008255 15.06642782 +Pt 7.06412297 2.4667192 14.87464185 +Pt 2.6793751 4.91919952 15.30577361 +Pt 5.79510071 4.87755098 14.91797741 +Pt 8.50146811 4.91407269 14.88126753 +C 2.59093137 3.88673376 17.29142359 +C 3.84887568 3.66910437 16.65373547 +C 4.80155934 4.6981864 16.57382384 +H 1.86199545 3.08810226 17.35262921 +H 2.51949525 4.64640414 18.06727934 +H 4.66444294 5.8504585 17.15317274 +C -0.55783145 0.62279772 18.09987583 +C -0.05248104 -0.15214601 16.95232615 +H -1.05561771 1.54927775 17.79279869 +H -1.24896995 0.01407798 18.69579773 +H 0.29458884 0.86372196 18.75146414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 108, +label = "[Pt]C=CC#[Pt] + C=CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.90871e-12,'m^2/(molecule*s)'), n=0.861459, Ea=(165.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04814, dn = +|- 0.00605792, dEa = +|- 0.0381526 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04223596 1.62870754 12.65268086 +Pt 2.80698772 1.62291515 12.58375155 +Pt 5.6567433 1.65060634 12.63529459 +Pt 1.41788893 4.07440821 12.58940201 +Pt 4.25542844 4.07614645 12.63499026 +Pt 7.06519067 4.08125823 12.63178677 +Pt 2.85041845 6.55175829 12.61531631 +Pt 5.63388543 6.50807916 12.65226888 +Pt 8.48198828 6.55048763 12.5894878 +Pt -0.02623741 -0.00718889 15.14679348 +Pt 2.83886772 -0.0651912 14.95285741 +Pt 5.68784376 -0.00651674 14.90783266 +Pt 1.35797052 2.50514611 14.95329243 +Pt 4.19042237 2.42408564 14.94530015 +Pt 7.05319508 2.50650652 15.12842456 +Pt 2.8337247 4.93758162 14.90789066 +Pt 5.68900846 4.86485292 15.12523613 +Pt 8.54271181 4.93923985 14.87631893 +C 5.28789208 3.05700588 17.53792583 +C 6.3317647 3.66584345 16.72859289 +C 4.25325763 2.45764818 16.88444949 +H 5.35871797 3.09646351 18.62465565 +H 7.13679648 4.13676575 17.29536637 +C 1.93995232 1.12282419 17.49755403 +C 1.46776675 0.84378011 18.71958202 +C 1.52293195 0.89242963 16.17873649 +H 3.08937594 1.78434558 17.39788147 +H 0.53302873 0.30704163 18.85626115 +H 2.00279345 1.14613574 19.61270293 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 109, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7406e-15,'m^2/(molecule*s)'), n=2.47172, Ea=(155.036,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00736, dn = +|- 0.000945077, dEa = +|- 0.00595207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01240853 1.62883093 12.62752803 +Pt 2.8206554 1.65356484 12.58125723 +Pt 5.65295147 1.65392521 12.59219464 +Pt 1.40035373 4.10118775 12.57322356 +Pt 4.25154816 4.11402866 12.62806318 +Pt 7.045496 4.12282921 12.62910349 +Pt 2.83166276 6.56147081 12.61704271 +Pt 5.63771779 6.55183362 12.64766686 +Pt 8.48280012 6.55503236 12.58123205 +Pt -0.03275827 0.06488587 15.03864514 +Pt 2.82898838 0.03783641 14.89582161 +Pt 5.61657066 0.03544053 14.90478855 +Pt 1.41182317 2.50999012 14.91282664 +Pt 4.21954064 2.47495989 14.91713117 +Pt 7.05562449 2.51212649 14.90693782 +Pt 2.78937368 4.91945597 14.90005178 +Pt 5.6602793 4.92235489 15.12021754 +Pt 8.49318428 4.93988266 14.9238589 +O 5.03494857 4.07998554 17.89862149 +C 5.5747937 5.09107065 17.15271453 +H 6.50694367 5.41865756 17.62206992 +H 4.86239032 6.09078713 17.20874861 +H 4.29713302 3.67232233 17.40511251 +C -0.91017079 0.90008979 19.26365544 +C -0.48211332 0.42066934 18.10718333 +C -0.10669643 -0.01934914 16.96662021 +H -1.86943346 0.60112625 19.67697961 +H -0.33042327 1.62064423 19.83286459 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 110, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1085e-06,'m^2/(molecule*s)'), n=0.37966, Ea=(137.609,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06938, dn = +|- 0.00864209, dEa = +|- 0.0544277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00904698 1.6318234 12.62695794 +Pt 2.83899697 1.62478545 12.55656464 +Pt 5.68641913 1.63199606 12.62355779 +Pt 1.41732513 4.08519722 12.61797309 +Pt 4.26642189 4.08632918 12.61967313 +Pt 7.08736818 4.07447972 12.6141689 +Pt 2.83969239 6.52460904 12.59152595 +Pt 5.66889817 6.50781239 12.60957302 +Pt 8.50438252 6.50762989 12.60856316 +Pt 0.02201234 -0.03850687 14.90751118 +Pt 2.84777877 0.00902911 14.88345227 +Pt 5.67432965 -0.03714604 14.90419863 +Pt 1.46821276 2.41738056 14.90969667 +Pt 4.22855724 2.41885267 14.90871055 +Pt 7.09505051 2.4304811 15.04380136 +Pt 2.85107784 4.8766527 14.93402259 +Pt 5.67155147 4.86482263 15.07328368 +Pt 8.52788828 4.86015908 15.05965152 +C 7.13821443 5.19580607 17.70938711 +C 7.06676271 2.60219166 17.3492691 +C 7.10771401 4.38467265 16.42235936 +H 6.24990653 5.00903975 18.32040662 +H 7.16435553 6.25700001 17.45659368 +H 8.027377 4.96091614 18.30241918 +H 7.97924339 2.80717009 17.89752358 +H 7.04292108 1.52571059 17.13214689 +H 6.15504339 2.84970403 17.88173822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 111, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60853e-14,'m^2/(molecule*s)'), n=1.78983, Ea=(125.464,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03647, dn = +|- 0.00461539, dEa = +|- 0.0290676 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00675751 1.66259272 12.5994936 +Pt 2.83283786 1.66523917 12.59680865 +Pt 5.66785351 1.64879582 12.59061525 +Pt 1.42044958 4.07386243 12.60354811 +Pt 4.27842627 4.11668016 12.63822015 +Pt 7.05937101 4.11610014 12.63677084 +Pt 2.84756285 6.55606953 12.61357236 +Pt 5.66806548 6.54130413 12.60823912 +Pt 8.48959412 6.55617032 12.61263212 +Pt -0.07126035 0.00735525 14.92847249 +Pt 2.92287687 0.01580326 14.9183493 +Pt 5.67202922 0.01970568 14.90847275 +Pt 1.4238343 2.48930636 15.09005225 +Pt 4.28108379 2.50061658 14.91437246 +Pt 7.06367561 2.49987796 14.91556507 +Pt 2.81082967 4.89346031 14.91311631 +Pt 5.66999203 4.94871911 15.19344884 +Pt 8.53090561 4.89519237 14.91455843 +C 4.6623424 5.18469711 18.07766358 +C 5.75091867 5.51483231 17.10261781 +H 3.68447031 5.55299087 17.75806309 +H 4.89842354 5.59389935 19.06619271 +H 4.5743818 4.09367147 18.17764573 +H 6.76996359 5.50406969 17.49933624 +H 5.68991694 7.03553485 16.92628815 +N 1.42666567 0.58071502 16.1472774 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 112, +label = "CC[Pt] + N[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67954e-11,'m^2/(molecule*s)'), n=0.859307, Ea=(254.895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11544, dn = +|- 0.0140756, dEa = +|- 0.0886475 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00082952 1.64871136 12.56354177 +Pt 2.84405366 1.62795862 12.58535667 +Pt 5.67571041 1.60151516 12.64639561 +Pt 1.40471953 4.07999021 12.56362396 +Pt 4.2870304 4.07474896 12.60291939 +Pt 7.05310135 4.10218608 12.65511489 +Pt 2.83134247 6.53932405 12.59906944 +Pt 5.69372375 6.5107368 12.60304789 +Pt 8.52981137 6.54487836 12.64657742 +Pt 0.06786385 0.03632626 14.81293388 +Pt 2.86249276 -0.00323027 14.9212231 +Pt 5.72492921 -0.03358002 15.10695064 +Pt 1.44421734 2.43744886 14.91355122 +Pt 4.26676639 2.42956354 14.92086669 +Pt 7.11719887 2.44936685 14.92380886 +Pt 2.83523326 4.83012397 14.8132611 +Pt 5.66647336 4.9035643 15.21516879 +Pt 8.51736951 4.87458074 14.92433797 +C 3.60511417 6.09552528 17.63014054 +C 5.478922 5.00821734 17.16560486 +H 3.15253628 5.26181559 17.11224715 +H 4.1026844 6.90276972 17.11208054 +H 3.5946728 6.10135241 18.71512924 +H 5.21468937 4.08974444 17.68784926 +H 6.14705777 5.68900548 17.69223611 +N 6.07135554 -0.23065771 17.15343502 +H 5.32070349 -0.74816037 17.61267565 +H 6.14983834 0.67951558 17.60892586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 113, +label = "[Pt]CCC#[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.49066e-09,'m^2/(molecule*s)'), n=1.29743, Ea=(-5.07655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0084, dn = +|- 0.00107746, dEa = +|- 0.0067858 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02365052 1.67724859 12.63896082 +Pt 2.87044339 1.638737 12.61380849 +Pt 5.71594318 1.67292482 12.59412829 +Pt 1.44685947 4.1199956 12.63091391 +Pt 4.30681877 4.12732609 12.5689939 +Pt 7.15986719 4.09851873 12.69458819 +Pt 2.88590719 6.57300979 12.58153471 +Pt 5.75071169 6.58100986 12.61995901 +Pt 8.53820997 6.53799074 12.63670056 +Pt 0.10782241 0.03284085 14.90389536 +Pt 2.9453204 0.08244991 15.17588516 +Pt 5.78529246 -0.02469412 14.90368317 +Pt 1.43951613 2.5046786 14.91040143 +Pt 4.27265959 2.61381234 14.89338181 +Pt 7.0867962 2.43494079 15.1440646 +Pt 2.9117251 4.96416587 14.89814009 +Pt 5.73815389 4.97329933 14.9001275 +Pt 8.55343079 4.87077491 15.23699631 +C 5.1559739 1.43153437 17.41507409 +C 6.51409959 2.16744036 17.16841089 +C 4.59615239 1.0576639 16.06377302 +H 5.3127975 0.54712614 18.03958051 +H 4.45969277 2.09145794 17.94862017 +H 6.47047261 3.18417614 17.55409387 +H 7.33914983 1.60958437 17.61230567 +O 8.32017153 5.77221322 17.97380543 +C 8.62730812 4.87271971 17.2254392 +H 8.95627447 3.90179901 17.63575439 +H 7.2880114 7.02074979 16.66420724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 114, +label = "C=C[Pt] + OC#[Pt] <=> C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70035e-08,'m^2/(molecule*s)'), n=0.615737, Ea=(99.8963,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02831, dn = +|- 0.00359684, dEa = +|- 0.0226528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0163438 1.59831451 12.61252429 +Pt 2.83850321 1.5933596 12.58246585 +Pt 5.68423676 1.6095453 12.62836133 +Pt 1.39344105 4.08660268 12.57824886 +Pt 4.27074514 4.07298998 12.63259611 +Pt 7.0637911 4.06827704 12.6475066 +Pt 2.84070539 6.52403098 12.61716396 +Pt 5.66123446 6.50248165 12.62271167 +Pt 8.46302361 6.51813351 12.64152363 +Pt -0.04378116 -0.07358424 15.01145462 +Pt 2.82271954 -0.02166269 15.11090081 +Pt 5.61709542 -0.08600381 14.91536049 +Pt 1.44934565 2.44447139 14.84874066 +Pt 4.20061458 2.37966373 14.90875517 +Pt 7.05487441 2.26164426 15.02358778 +Pt 2.81096717 4.83741015 14.89962395 +Pt 5.64560875 4.77755717 15.17768937 +Pt 8.55001112 4.87715506 15.05696518 +C 7.22798058 2.97693796 17.17048839 +C 7.22426833 3.96094272 16.16899881 +H 8.17066084 2.70140537 17.63396709 +H 6.32186599 2.75538722 17.72444384 +H 5.39034939 5.62983285 16.59917729 +O 5.60954505 7.51550474 17.68287851 +C 5.59775116 7.07205325 16.41005649 +H 4.7088157 7.47535071 18.05454318 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 115, +label = "[Pt]CCC#[Pt] + [Pt]C=N <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.87798e-08,'m^2/(molecule*s)'), n=0.607497, Ea=(188.574,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01338, dn = +|- 0.00171268, dEa = +|- 0.0107864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01362507 1.64010882 12.64239883 +Pt 2.85164793 1.63737434 12.61911645 +Pt 5.67633574 1.64909387 12.65530709 +Pt 1.40658089 4.11865213 12.55376776 +Pt 4.23764943 4.07043369 12.60421949 +Pt 7.0866038 4.05875109 12.63077511 +Pt 2.82341328 6.56776608 12.63098049 +Pt 5.65944205 6.55322683 12.58130975 +Pt 8.46549611 6.58387875 12.65558428 +Pt -0.00573685 -0.0419808 15.00766484 +Pt 2.7538579 0.03510914 15.08948295 +Pt 5.65532587 -0.0388693 15.05238569 +Pt 1.47855132 2.53653541 14.82358662 +Pt 4.24494741 2.50210752 15.08238791 +Pt 7.23748647 2.52860636 15.18562889 +Pt 2.83166734 4.91800757 14.90852387 +Pt 5.66037357 4.92326009 14.85183364 +Pt 8.51069674 4.96419243 14.90327435 +C 6.13209879 1.77122763 17.5672896 +C 7.42925218 2.39636393 17.13409867 +C 5.57581263 1.5559906 16.17170876 +H 6.23078921 0.83994606 18.14143588 +H 5.52175279 2.46721009 18.1593887 +H 8.04922806 3.02277955 17.77293039 +H 8.56433052 1.13319407 17.18055735 +N 1.96615033 0.10702836 17.0256344 +C 0.59588748 0.08699801 17.01255447 +H 0.10716826 -0.62918917 17.68310309 +H 2.38054689 -0.6128433 17.61484735 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 116, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76138e-13,'m^2/(molecule*s)'), n=1.88562, Ea=(106.609,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0536, dn = +|- 0.00672671, dEa = +|- 0.0423646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00458389 1.62838091 12.60802093 +Pt 2.83390718 1.64569827 12.57782749 +Pt 5.66819021 1.64579438 12.58730778 +Pt 1.41546167 4.09303832 12.57138967 +Pt 4.2666607 4.10649906 12.62310881 +Pt 7.0587291 4.11404346 12.6381355 +Pt 2.83967513 6.55176585 12.59960937 +Pt 5.65750392 6.52784655 12.64592152 +Pt 8.49711374 6.54418543 12.58021734 +Pt -0.00173225 0.05877568 14.94799639 +Pt 2.86794239 0.03206708 14.88760289 +Pt 5.66379103 0.02202603 14.90634277 +Pt 1.45149565 2.48734651 14.92030492 +Pt 4.25628864 2.45873843 14.90427462 +Pt 7.10153134 2.47386344 14.90885158 +Pt 2.8452774 4.90903746 14.89113118 +Pt 5.74190778 4.87775915 15.14537322 +Pt 8.55335663 4.92384199 14.91737783 +C 5.26689322 3.95757846 18.06364469 +C 5.82908967 4.99337227 17.13450628 +H 4.2524033 3.65233477 17.80524729 +H 5.27150553 4.35053962 19.08901239 +H 5.89908045 3.0566787 18.06253483 +H 6.77862811 5.41195724 17.48806454 +H 5.01892574 6.16295552 17.21292835 +O 4.32748373 7.08349666 17.18924142 +N 4.70266667 8.06036691 18.14091277 +H 3.82848454 8.44026336 18.50142823 +H 5.2039618 8.7957911 17.63779184 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 117, +label = "CC(C)[Pt] + O=C(O)[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.30226e-17,'m^2/(molecule*s)'), n=1.63153, Ea=(122.78,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02818, dn = +|- 0.00358053, dEa = +|- 0.0225501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03314508 1.64172425 12.65585984 +Pt 2.82094744 1.64347933 12.57214743 +Pt 5.67383639 1.65799524 12.63290037 +Pt 1.40494352 4.0967573 12.57870363 +Pt 4.23773682 4.10061725 12.58711665 +Pt 7.06446205 4.06541066 12.64187065 +Pt 2.83461273 6.55827118 12.61163347 +Pt 5.63864817 6.55921953 12.60581036 +Pt 8.48259874 6.54783015 12.5688112 +Pt -0.01910626 -0.00758215 15.07628758 +Pt 2.80798813 0.02151815 14.90500233 +Pt 5.6226763 0.01124419 14.88797824 +Pt 1.39562677 2.46675401 14.88050662 +Pt 4.20052298 2.47307763 14.89040993 +Pt 7.04107841 2.48420363 15.20814994 +Pt 2.7995157 4.91847722 14.90341638 +Pt 5.628713 4.94169778 14.91310063 +Pt 8.47053355 4.94279874 14.89008926 +C 8.02659417 3.2713432 17.9665152 +C 5.82723454 2.01040875 17.95919942 +C 7.05747347 2.42007134 17.19240479 +H 8.1187331 2.91251682 18.9976796 +H 7.63020466 4.29626401 17.99759551 +H 9.01548589 3.31711512 17.50987631 +H 5.28893722 1.17694755 17.50833283 +H 6.0814783 1.75947969 18.9947079 +H 5.14121788 2.86912695 17.97723082 +H 7.84690791 1.09715336 17.19578493 +O -0.91518774 -0.84129587 17.87287709 +O 1.13325065 0.20502221 17.88012229 +C -0.00204579 0.10517681 17.42978382 +H -0.41851985 -1.45556545 18.44273712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 118, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.70263e-14,'m^2/(molecule*s)'), n=1.75603, Ea=(87.0722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02758, dn = +|- 0.00350473, dEa = +|- 0.0220727 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00542911 1.62934809 12.60559581 +Pt 2.84431063 1.61846349 12.5982871 +Pt 5.69346585 1.64156773 12.64128549 +Pt 1.41645193 4.06980489 12.60933028 +Pt 4.25098428 4.07882746 12.59129187 +Pt 7.08232052 4.05006642 12.63610935 +Pt 2.84067826 6.53632602 12.61110544 +Pt 5.67747619 6.52596859 12.6021507 +Pt 8.47022921 6.54879985 12.60476259 +Pt -0.06102115 -0.07603103 14.93221379 +Pt 2.82046135 -0.01280082 15.09060674 +Pt 5.61161029 -0.02383494 14.91837982 +Pt 1.44434318 2.5206758 14.9205725 +Pt 4.2731549 2.44673643 14.91787314 +Pt 7.06973577 2.42391055 15.18482322 +Pt 2.82604439 4.89480764 14.90847674 +Pt 5.67017349 4.85662671 14.9173109 +Pt 8.48044661 4.93009259 14.92182431 +O 7.9311742 3.36874078 17.82165598 +C 6.75745258 1.35378284 18.09677327 +C 7.57109911 2.23045867 17.17908269 +H 5.76796869 1.80403839 18.23924208 +H 7.24999767 1.29257276 19.07262709 +H 6.62980411 0.35572929 17.68188426 +H 8.76448301 1.4908969 16.89383764 +H 8.37484009 3.97627676 17.18655136 +N 9.64435357 0.95964343 16.15098694 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 119, +label = "OC[Pt] + CC#[Pt] <=> OC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91642e-14,'m^2/(molecule*s)'), n=1.57588, Ea=(131.399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01206, dn = +|- 0.00154436, dEa = +|- 0.00972636 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00209984 1.62028619 12.59488607 +Pt 2.83079992 1.61866323 12.59813401 +Pt 5.65977496 1.63207621 12.59690292 +Pt 1.41396886 4.10954396 12.55735053 +Pt 4.25639804 4.09003505 12.62162106 +Pt 7.06550013 4.09266716 12.62124658 +Pt 2.85328695 6.56299931 12.64531176 +Pt 5.66075333 6.52936001 12.64111014 +Pt 8.46527997 6.56129741 12.64939907 +Pt 0.00265681 -0.00752204 15.09129793 +Pt 2.82014725 -0.00973765 15.10494332 +Pt 5.65782069 -0.0154542 14.94033436 +Pt 1.41204347 2.51184414 14.85689821 +Pt 4.22818485 2.41065301 14.91723758 +Pt 7.08719668 2.41167652 14.9079767 +Pt 2.81212346 4.89695052 14.91358099 +Pt 5.65174711 4.78188264 15.04204021 +Pt 8.50631752 4.89647424 14.92774327 +O 6.67299402 4.54422789 17.80683398 +C 5.63934608 4.98470927 17.05241255 +H 4.69311873 4.82956533 17.57849124 +H 5.65730545 6.27331686 17.020277 +H 7.48026508 4.51407904 17.24589644 +C 5.63431785 8.30230005 17.80316973 +C 5.64823821 7.51336474 16.51948849 +H 5.69224789 9.37452693 17.59307613 +H 4.709032 8.10861154 18.35557613 +H 6.48967417 8.026638 18.42961439 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 120, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60238e-08,'m^2/(molecule*s)'), n=0.647027, Ea=(124.155,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01481, dn = +|- 0.00189379, dEa = +|- 0.0119271 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00278503 1.63854639 12.58381101 +Pt 2.83978843 1.64211145 12.59420986 +Pt 5.66573762 1.62730704 12.63172859 +Pt 1.419033 4.09700625 12.59125981 +Pt 4.25635144 4.10286426 12.60737368 +Pt 7.07377419 4.10252713 12.60677003 +Pt 2.81372312 6.55921252 12.63353804 +Pt 5.66659414 6.51712417 12.62216353 +Pt 8.51684202 6.55944263 12.63273214 +Pt 0.02171753 0.01446982 14.91497952 +Pt 2.82044462 0.01470797 14.91432851 +Pt 5.6658256 0.0118483 15.16762106 +Pt 1.42278809 2.47197025 14.90926224 +Pt 4.19486355 2.463247 14.94705061 +Pt 7.15219413 2.47277288 14.93017783 +Pt 2.82290101 4.9384492 14.91095515 +Pt 5.67790292 4.95662476 15.13238343 +Pt 8.51845383 4.93881641 14.91594068 +N 5.66171217 2.79690002 17.42712062 +C 5.61791205 3.21333367 16.17598224 +H 6.32013415 3.22770378 18.07307591 +H 5.65873926 1.58412921 17.43244511 +C 5.66014864 0.11271505 17.15409338 +H 4.72934218 -0.18994504 17.64080024 +H 6.56237102 -0.25585905 17.64797551 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 121, +label = "CC(O)=[Pt] + NC[Pt] <=> NC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.70461e-14,'m^2/(molecule*s)'), n=1.37107, Ea=(66.7066,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02653, dn = +|- 0.00337339, dEa = +|- 0.0212455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00115932 1.60071125 12.63068897 +Pt 2.82623771 1.62966112 12.57707019 +Pt 5.66237862 1.62928254 12.58851845 +Pt 1.4115368 4.07755939 12.57157775 +Pt 4.26533528 4.09430815 12.63539056 +Pt 7.05276022 4.09188351 12.63000841 +Pt 2.84655198 6.54246164 12.62955905 +Pt 5.64560499 6.52021841 12.6575103 +Pt 8.48969467 6.53097107 12.57697314 +Pt -0.0250952 0.0072745 15.12379139 +Pt 2.82608923 -0.00694831 14.88751183 +Pt 5.63623613 -0.01390499 14.90505826 +Pt 1.41392834 2.45143736 14.91834918 +Pt 4.22692895 2.41865907 14.89602868 +Pt 7.07820511 2.43664314 14.91106603 +Pt 2.79899148 4.87887449 14.8977612 +Pt 5.6627086 4.86700389 15.14888013 +Pt 8.50454395 4.88869465 14.90172171 +O 6.82083337 5.25770004 17.76123502 +C 4.7168021 4.0767541 17.97948669 +C 5.62420423 4.96486827 17.15744155 +H 3.68813751 4.12860207 17.62162832 +H 5.05394372 3.03913553 17.8791646 +H 4.74124563 4.36408905 19.04033843 +H 6.77563357 5.03729543 18.70888384 +N -1.09419437 -0.12017783 17.92034494 +C 0.05838438 -0.09410326 17.16604091 +H 0.83205162 0.53489242 17.6167831 +H 0.64452819 -1.20573716 17.19411191 +H -1.17815419 0.49608472 18.71468401 +H -1.96183083 -0.38488784 17.47086542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 122, +label = "O=CC[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18774e-14,'m^2/(molecule*s)'), n=1.659, Ea=(33.7064,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02175, dn = +|- 0.00277273, dEa = +|- 0.0174626 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01738117 1.62679038 12.60357507 +Pt 2.82732731 1.62297986 12.6147828 +Pt 5.66713105 1.6277894 12.57893188 +Pt 1.42551088 4.06413196 12.59520047 +Pt 4.27048297 4.09022824 12.62915022 +Pt 7.0694764 4.08882932 12.61936911 +Pt 2.85665359 6.54621317 12.6176645 +Pt 5.670813 6.51397779 12.63756266 +Pt 8.47242476 6.55179964 12.62516385 +Pt -0.0268846 -0.04380829 14.98787999 +Pt 2.88306824 -0.06073714 15.04062357 +Pt 5.67401506 -0.02088807 14.91283871 +Pt 1.42860226 2.54273434 15.04300723 +Pt 4.26393151 2.41327632 14.89390145 +Pt 7.08254115 2.41262636 14.88247236 +Pt 2.83026709 4.89250127 14.91410481 +Pt 5.68171193 4.80067149 15.10819111 +Pt 8.53496623 4.89175046 14.89699488 +O 4.05967372 5.82099947 18.45158147 +C 5.86781723 4.68731323 17.21299019 +C 5.04870496 5.75228198 17.7992136 +H 6.92521344 4.86957421 17.41138453 +H 5.53875723 3.72051857 17.59770955 +H 5.55438047 6.88234005 17.35587716 +O 1.31589453 2.25127756 18.00436501 +C 1.36874876 1.74569186 16.92196466 +C 1.41372464 0.4099736 16.33917869 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 123, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.90636e-09,'m^2/(molecule*s)'), n=0.635625, Ea=(160.781,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02774, dn = +|- 0.00352538, dEa = +|- 0.0222028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0378762 1.62350735 12.66081759 +Pt 2.84459497 1.63548241 12.61131045 +Pt 5.67350061 1.62330696 12.66995793 +Pt 1.40531756 4.06764793 12.5780379 +Pt 4.25152827 4.0687676 12.60486795 +Pt 7.07078921 4.06668571 12.61292118 +Pt 2.82756735 6.53205538 12.60796769 +Pt 5.66151137 6.53525328 12.61140869 +Pt 8.52858391 6.54886582 12.63253785 +Pt 0.02466184 -0.10357767 15.01994015 +Pt 2.83487559 -0.03544127 14.90580245 +Pt 5.6622187 -0.08027713 15.13989017 +Pt 1.40709229 2.40401393 14.90300763 +Pt 4.20830164 2.38052099 15.05055005 +Pt 7.08957518 2.53272082 15.24577373 +Pt 2.78799872 4.81255632 14.88299753 +Pt 5.66066302 4.92707396 15.00150376 +Pt 8.5072387 4.87858684 14.90788296 +C 5.29321122 3.51877335 17.70546889 +C 5.47626501 3.373004 16.22491223 +H 4.34977468 4.03680536 17.90314647 +H 5.26294486 2.54061824 18.19342457 +H 6.11085825 4.10517227 18.13689335 +N 7.23808658 0.72042797 17.56109993 +C 7.14419194 0.09738739 16.4158976 +H 8.15639464 0.64027635 18.00700762 +H 7.25897269 1.96459117 16.87511135 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 124, +label = "OC[Pt] + OC#[Pt] <=> OC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.43467e-14,'m^2/(molecule*s)'), n=1.58137, Ea=(130.914,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01351, dn = +|- 0.00172836, dEa = +|- 0.0108851 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00149904 1.62526006 12.59376232 +Pt 2.83026182 1.62563873 12.59537473 +Pt 5.66041272 1.63939015 12.59747365 +Pt 1.4144766 4.11837114 12.55389395 +Pt 4.25768821 4.09560935 12.62450627 +Pt 7.06681204 4.09628246 12.62091729 +Pt 2.85101617 6.56814382 12.64332688 +Pt 5.66010458 6.53263255 12.63695404 +Pt 8.46494951 6.56872844 12.64501714 +Pt -0.00936845 -0.01333946 15.07535369 +Pt 2.81307269 0.00671151 15.09257608 +Pt 5.65101563 -0.00342301 14.93896905 +Pt 1.41183091 2.5319925 14.84603679 +Pt 4.22297091 2.41880414 14.91805815 +Pt 7.09205434 2.41675302 14.9118561 +Pt 2.81132666 4.90603676 14.91622399 +Pt 5.65609187 4.77988499 15.04587256 +Pt 8.50464803 4.91104097 14.92426365 +O 6.73389341 4.54233363 17.79156729 +C 5.68118996 4.96620346 17.05979211 +H 4.7486846 4.80065132 17.60663075 +H 5.70419863 6.27248828 17.03817334 +H 7.54156544 4.57921275 17.22933912 +O 5.58860832 8.30091277 17.60198186 +C 5.61611611 7.49278982 16.52515345 +H 4.8109266 8.88903428 17.55688472 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 125, +label = "O=CC[Pt] + N#[Pt] <=> O=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.72944e-14,'m^2/(molecule*s)'), n=1.6672, Ea=(168.572,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02792, dn = +|- 0.00354767, dEa = +|- 0.0223431 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00450824 1.63221268 12.59859341 +Pt 2.83988918 1.63155633 12.60093088 +Pt 5.67008466 1.6456944 12.57838793 +Pt 1.42083646 4.09998733 12.56277868 +Pt 4.26845041 4.10796429 12.61922529 +Pt 7.06546391 4.11100281 12.62387069 +Pt 2.84849364 6.55790409 12.60823287 +Pt 5.67096764 6.53021504 12.65790702 +Pt 8.49127207 6.55944028 12.60894759 +Pt -0.06546535 0.07132206 15.0195087 +Pt 2.92581219 0.06717711 15.02361799 +Pt 5.67547182 0.0181482 14.91449996 +Pt 1.42640307 2.50820233 14.90086755 +Pt 4.25586764 2.46583977 14.89596122 +Pt 7.09330624 2.47022025 14.89721614 +Pt 2.80261362 4.91485649 14.90590802 +Pt 5.66302885 4.80423524 15.18663496 +Pt 8.53144209 4.91182713 14.90619911 +O 4.45465213 3.80909054 19.11145553 +C 5.61757765 4.5911311 17.23861561 +C 4.40521627 4.2865019 17.97892685 +H 6.56211592 4.30611337 17.70209111 +H 5.64021012 6.12874282 17.14020014 +H 3.43188099 4.53315313 17.49861676 +N 5.67550037 6.71032394 16.11886843 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 126, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57647e-11,'m^2/(molecule*s)'), n=0.640795, Ea=(98.4533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02602, dn = +|- 0.00331007, dEa = +|- 0.0208467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01427788 1.63143963 12.66215669 +Pt 2.84001974 1.63692751 12.57726166 +Pt 5.68485697 1.64944254 12.62683841 +Pt 1.41871512 4.08961633 12.56956308 +Pt 4.25646763 4.08903894 12.58891387 +Pt 7.08215381 4.06507246 12.63378501 +Pt 2.85334358 6.55587409 12.61975635 +Pt 5.64801813 6.55596856 12.61793107 +Pt 8.4995527 6.54119393 12.56766755 +Pt 0.02089995 -0.01184243 15.11101674 +Pt 2.86040418 0.00644824 14.90689251 +Pt 5.65631564 2.73e-05 14.89652759 +Pt 1.45259425 2.46609067 14.87982127 +Pt 4.25434162 2.45444166 14.9157513 +Pt 7.10208349 2.46854081 15.14728244 +Pt 2.83858208 4.89471863 14.88011237 +Pt 5.67239729 4.92108533 14.91387517 +Pt 8.51659667 4.93074584 14.89330054 +C 7.88353406 3.29238768 18.01509785 +C 7.85963356 2.90234328 19.50140392 +C 7.12886001 2.33646222 17.12646488 +H 7.41729503 4.28139579 17.88570412 +H 8.91282041 3.40662666 17.66076812 +H 8.39548234 3.64649715 20.09591913 +H 8.33655286 1.93426403 19.66680675 +H 6.83516891 2.84394955 19.87892669 +H 6.19458609 1.95572015 17.55548889 +H 7.84259981 1.12763961 17.22121974 +C -1.47928477 -1.49809482 18.2589682 +C -0.14190465 -0.86859567 18.07400588 +C 0.19744977 0.17888534 17.2505735 +H -2.25859121 -1.00670642 17.67385187 +H -1.45814842 -2.55614416 17.96733168 +H -1.75657692 -1.47915822 19.32132516 +H 0.65914615 -1.26513362 18.70135587 +H 1.16670986 0.64783283 17.41487102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 127, +label = "CCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16579e-14,'m^2/(molecule*s)'), n=0.693083, Ea=(0.00807469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02914, dn = +|- 0.00370067, dEa = +|- 0.0233067 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01083806 1.63027213 12.56959245 +Pt 2.8414167 1.6564607 12.63248682 +Pt 5.62843373 1.64683919 12.62054485 +Pt 1.39837029 4.08499006 12.57405961 +Pt 4.23743935 4.07023803 12.6398172 +Pt 7.05050843 4.08905259 12.60752793 +Pt 2.81569452 6.54260863 12.57544776 +Pt 5.64330643 6.5161654 12.61837191 +Pt 8.47590279 6.54138209 12.58266461 +Pt -0.06304825 0.02902396 14.91650149 +Pt 2.78933812 0.01592805 14.89930318 +Pt 5.6291702 -0.00471735 14.90311779 +Pt 1.34014695 2.45923822 14.90672084 +Pt 4.14112653 2.41609582 15.14747446 +Pt 7.04608969 2.44323609 14.89297593 +Pt 2.77378684 4.91789749 14.87981792 +Pt 5.64068189 4.95832823 14.97012631 +Pt 8.46996667 4.91373228 14.89707985 +O 5.42309823 4.69359523 17.07620708 +C 6.3139399 5.15410935 18.1152973 +C 5.68491393 6.30508725 18.88701768 +H 6.51505709 4.29885857 18.77420004 +H 7.26383626 5.44891693 17.65896946 +H 5.45154756 7.13308221 18.2144098 +H 4.76048751 5.98748297 19.37526642 +H 6.38020709 6.66375414 19.65197113 +O 4.86165738 1.39468629 17.82352375 +C 2.95237539 2.74266237 18.00753988 +C 4.207249 2.4404019 17.23162591 +H 2.54211716 3.71098464 17.72336408 +H 3.17784046 2.73707834 19.08009701 +H 2.19568744 1.97184515 17.82156553 +H 4.93624262 3.54434202 17.15488254 +H 5.64363799 1.1606877 17.2838171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 128, +label = "O=CC[Pt] + NN=[Pt] <=> O=CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.3071e-13,'m^2/(molecule*s)'), n=1.48395, Ea=(107.156,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01235, dn = +|- 0.00158118, dEa = +|- 0.00995823 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00122993 1.60816624 12.62455213 +Pt 2.83091951 1.62919902 12.57857038 +Pt 5.66444454 1.62678702 12.58807906 +Pt 1.41052417 4.07833182 12.56630338 +Pt 4.26096389 4.08851971 12.62281337 +Pt 7.05514633 4.09640798 12.61822978 +Pt 2.84720152 6.53929823 12.62408422 +Pt 5.64206105 6.52599973 12.67264466 +Pt 8.49000563 6.52838384 12.57717093 +Pt 0.01555751 -0.03593414 15.05566118 +Pt 2.86910163 -0.00179048 14.89931688 +Pt 5.64564282 -0.02178613 14.90091125 +Pt 1.43164039 2.44366991 14.91847559 +Pt 4.24361434 2.41817123 14.90686971 +Pt 7.0834648 2.44026111 14.90056803 +Pt 2.80739187 4.8509299 14.89203006 +Pt 5.70611308 4.85997784 15.10043651 +Pt 8.52217221 4.87856181 14.91229889 +O 5.39727236 3.95644191 19.18558991 +C 5.69117686 4.99513378 17.08747326 +C 5.12452868 3.98191456 17.98477186 +H 6.52112662 5.54787606 17.53889036 +H 4.60036057 6.09908087 17.31481617 +H 4.40883307 3.25752338 17.54378835 +N 0.36912611 0.73076386 17.84849051 +N -0.07277114 -0.22758019 17.05865729 +H 0.54768602 0.52297411 18.82393253 +H 0.64227409 1.62504263 17.44768276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 129, +label = "C=C(C)[Pt] + C[Pt] <=> C=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16229e-14,'m^2/(molecule*s)'), n=1.94978, Ea=(83.3482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02188, dn = +|- 0.00278845, dEa = +|- 0.0175616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02626535 1.67143052 12.5900802 +Pt 2.81475491 1.65775467 12.55691136 +Pt 5.65729255 1.66626217 12.59451558 +Pt 1.38600225 4.11778598 12.59842133 +Pt 4.25779797 4.12833058 12.6393319 +Pt 7.04272147 4.13166099 12.64481701 +Pt 2.8142089 6.56190934 12.57987319 +Pt 5.64624516 6.53140869 12.64659433 +Pt 8.4773035 6.54813505 12.60904202 +Pt -0.04695952 0.08267392 14.87539717 +Pt 2.81158146 0.08980542 14.89036281 +Pt 5.63974083 0.07249263 14.90490288 +Pt 1.40530946 2.49553209 14.89937549 +Pt 4.18557597 2.48579711 14.89040944 +Pt 7.06524542 2.54000538 14.95361418 +Pt 2.78795026 4.95894204 14.89278783 +Pt 5.61096904 4.95417829 15.26370186 +Pt 8.51464599 4.97538121 15.00375974 +C 6.27422536 2.94885835 17.80448032 +C 7.96313113 4.6979536 16.99936419 +C 6.62019195 4.08788553 16.85818974 +H 7.03006634 2.16098403 17.72866666 +H 5.29757043 2.50985503 17.60475846 +H 6.29588217 3.31927828 18.83807676 +H 8.68613534 4.04356077 17.48983906 +H 7.97311201 5.70013629 17.42990084 +C 0.99689697 -1.93849749 17.49658974 +H 1.69776758 -1.83180892 18.32075796 +H 0.70854822 -0.92883937 17.19526223 +H 0.13408637 -2.53401289 17.77228377 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 130, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14514e-14,'m^2/(molecule*s)'), n=2.06062, Ea=(81.8722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00302, dn = +|- 0.000388971, dEa = +|- 0.00244973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03199862 1.67288709 12.63793203 +Pt 2.81843607 1.634999 12.5592701 +Pt 5.68108433 1.65952354 12.60158157 +Pt 1.43047561 4.09329782 12.56235325 +Pt 4.28009541 4.11113692 12.62496582 +Pt 7.05159021 4.09991392 12.65763289 +Pt 2.84416818 6.55055011 12.57457507 +Pt 5.67100279 6.50224463 12.65906054 +Pt 8.49714461 6.55914162 12.56297906 +Pt 0.02174018 0.03430593 14.88907459 +Pt 2.85868072 0.04611555 14.90696273 +Pt 5.68042954 0.01502753 14.87961369 +Pt 1.45021424 2.47111711 14.91177517 +Pt 4.2156999 2.45562891 14.84507668 +Pt 7.11079333 2.44783774 15.09922259 +Pt 2.84502817 4.9264368 14.87700926 +Pt 5.69158672 4.95034907 15.35828765 +Pt 8.5504536 4.94631655 14.82150458 +C 7.81985232 4.64714489 17.7786478 +C 6.4744959 2.61313576 17.1577636 +C 6.68395533 4.01423995 17.00238247 +H 7.56369948 4.59656875 18.84539263 +H 7.98889381 5.69174644 17.52682992 +H 8.74131608 4.0771662 17.62823669 +H 7.17367532 2.0879057 17.8093183 +H 5.46206774 2.22464232 17.19194713 +O 4.06216593 4.41703851 17.75650616 +O 5.40724381 6.23305784 18.00814516 +C 5.12514187 5.21782847 17.4064741 +H 3.63358129 4.85360165 18.51705412 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 131, +label = "[Pt]CCC#[Pt] + C$[Pt] <=> [Pt]=CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78884e-07,'m^2/(molecule*s)'), n=0.472332, Ea=(120.062,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01785, dn = +|- 0.00227997, dEa = +|- 0.0143592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00082009 1.60342838 12.72320093 +Pt 2.86442693 1.64600888 12.60934048 +Pt 5.7007842 1.63767395 12.62820323 +Pt 1.48627967 4.09220141 12.64577059 +Pt 4.27708009 4.08646895 12.5943393 +Pt 7.15592418 4.0446836 12.57887357 +Pt 2.86290579 6.53830153 12.62224716 +Pt 5.67135101 6.55716848 12.61008585 +Pt 8.52060174 6.53754292 12.58618843 +Pt 0.02118053 0.04340272 15.16666145 +Pt 2.8891081 0.01609855 14.90295899 +Pt 5.68176867 -0.00561011 14.91544466 +Pt 1.44218336 2.44511556 14.94627258 +Pt 4.24293672 2.42710793 15.01780043 +Pt 7.1416913 2.44755895 15.23913323 +Pt 2.87540838 4.88668036 15.06118586 +Pt 5.86012084 4.88966579 14.83382644 +Pt 8.60368933 4.92313336 14.92634049 +C 5.23514034 3.82747371 17.5563487 +C 4.84503031 5.30458729 17.43039586 +C 5.59660781 3.35011099 16.14939793 +H 4.42131633 3.22238208 17.96971384 +H 6.09532594 3.74988483 18.22860803 +H 5.39375144 6.02964061 18.03010477 +H 3.48752883 5.85699317 17.5611712 +C 4.02331047 5.81659618 16.4050451 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 132, +label = "NC[Pt] + O=C=C=[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.25452e-15,'m^2/(molecule*s)'), n=1.89351, Ea=(85.7754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03345, dn = +|- 0.004239, dEa = +|- 0.0266971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01537422 1.62348199 12.60744649 +Pt 2.84433625 1.63578206 12.58410753 +Pt 5.66921895 1.61560126 12.62643594 +Pt 1.43963837 4.08644888 12.60618484 +Pt 4.2636599 4.09136436 12.62837166 +Pt 7.05969901 4.10118626 12.61225566 +Pt 2.8336159 6.54153472 12.60644685 +Pt 5.67160869 6.53018415 12.62805503 +Pt 8.51851329 6.55058058 12.62029979 +Pt 0.01889384 0.05958538 14.96530324 +Pt 2.83938681 0.01193329 14.90535147 +Pt 5.60630818 0.04511505 15.11019747 +Pt 1.43142408 2.45488175 14.91819255 +Pt 4.25263945 2.45867417 14.9177326 +Pt 7.10563872 2.46937088 14.91858863 +Pt 2.80620215 4.87404871 14.96989254 +Pt 5.74784349 4.86830339 15.10651142 +Pt 8.50164704 4.88446124 14.90806548 +N 6.42096388 5.59593691 17.92483737 +C 5.45620341 5.00096955 17.17337649 +H 5.10257635 4.0707675 17.62418851 +H 4.39160175 5.69867429 17.04638365 +H 6.89873432 6.42392221 17.59630534 +H 6.70248939 5.22645656 18.82031506 +O 1.68599447 7.11846136 18.06221123 +C 2.1313324 6.9213669 16.96691029 +C 3.280162 6.29706365 16.32707343 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 133, +label = "CC(C)[Pt] + NN[Pt] <=> CC(C)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.92739e-19,'m^2/(molecule*s)'), n=2.58157, Ea=(47.0742,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01268, dn = +|- 0.00162328, dEa = +|- 0.0102234 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03141693 1.64552189 12.62347089 +Pt 2.81974071 1.63506476 12.57766105 +Pt 5.67296669 1.63270735 12.66492944 +Pt 1.40069173 4.0910301 12.58546266 +Pt 4.2363055 4.08728294 12.57719902 +Pt 7.06086966 4.04997661 12.63776212 +Pt 2.81488675 6.5425339 12.60521655 +Pt 5.65952962 6.53784706 12.56635153 +Pt 8.50360365 6.55329055 12.62488368 +Pt -0.01466903 0.01242913 14.88502457 +Pt 2.77135576 0.0191189 14.92090095 +Pt 5.60909201 -0.02894175 15.00084638 +Pt 1.39805613 2.46261808 14.89392154 +Pt 4.20322687 2.4690404 14.89219281 +Pt 7.04446453 2.54042853 15.19676789 +Pt 2.8116524 4.89221712 14.90746348 +Pt 5.61853927 4.9482105 14.90381515 +Pt 8.45260512 4.90799524 14.90832018 +C 8.28772533 2.37326444 17.97683215 +C 5.93583383 3.28254257 17.95326472 +C 6.97321692 2.44775043 17.23348836 +H 8.11026038 2.08956866 19.02321293 +H 8.77604636 3.35999221 17.98833935 +H 8.98820866 1.66541095 17.5323545 +H 5.91666667 3.0218429 19.01990155 +H 6.18356558 4.35261975 17.87695313 +H 4.93064156 3.15745351 17.5433407 +H 6.3859105 1.19727326 17.21537785 +N 4.72927149 -0.09750362 17.98361357 +N 5.82078557 0.0693428 17.1077758 +H 4.56616943 -1.08638002 18.16691683 +H 3.90082487 0.28952914 17.53343966 +H 6.54208393 -0.5999559 17.39086887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 134, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13827e-08,'m^2/(molecule*s)'), n=0.553088, Ea=(99.868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0135, dn = +|- 0.00172782, dEa = +|- 0.0108818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00759152 1.65250453 12.60010946 +Pt 2.82409208 1.65048654 12.59782999 +Pt 5.66517184 1.64757638 12.58801866 +Pt 1.41504706 4.06644545 12.60940041 +Pt 4.27026741 4.11249956 12.63157909 +Pt 7.05693794 4.11101738 12.63797858 +Pt 2.84046421 6.55932638 12.61090326 +Pt 5.66305734 6.53380795 12.62516904 +Pt 8.48511996 6.5563401 12.61292153 +Pt -0.10151339 -0.0095623 14.92630357 +Pt 2.9342039 -0.01048538 14.9249557 +Pt 5.6619187 0.02142787 14.9225635 +Pt 1.41751021 2.56301829 15.08096021 +Pt 4.26287052 2.47878326 14.89823648 +Pt 7.06537297 2.47791141 14.91305634 +Pt 2.80508822 4.91671713 14.90459817 +Pt 5.66086944 4.91006926 15.16800549 +Pt 8.51685127 4.91561224 14.91840568 +C 4.59075294 4.52397839 18.02660604 +C 5.70579645 5.04103931 17.15780615 +H 3.60505158 4.85250821 17.69085672 +H 4.59616589 3.42642225 17.99559602 +H 4.73880306 4.82732429 19.07032981 +H 6.70626937 4.86858257 17.56882319 +N 1.41821353 0.71614874 16.08989083 +C 1.42552463 0.37483809 17.43576189 +H 2.34139774 0.63005214 17.97541434 +H 0.50458885 0.60606221 17.97695493 +H 1.43678031 -0.91291016 17.40270335 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 135, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.40928e-16,'m^2/(molecule*s)'), n=2.67608, Ea=(77.2257,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01807, dn = +|- 0.00230774, dEa = +|- 0.0145341 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01579764 1.62469583 12.62279866 +Pt 2.84227733 1.64953871 12.57621613 +Pt 5.67912874 1.65144066 12.58313474 +Pt 1.42337065 4.10111463 12.56811032 +Pt 4.27464678 4.11344998 12.61583619 +Pt 7.06606225 4.12806789 12.63195476 +Pt 2.85781173 6.56237815 12.61383478 +Pt 5.66209186 6.53854041 12.66421112 +Pt 8.50881014 6.55246469 12.57802855 +Pt 0.02001613 0.1081915 15.02320993 +Pt 2.8919041 0.04147711 14.88842413 +Pt 5.67761252 0.03965412 14.90633431 +Pt 1.47814864 2.52281989 14.90925418 +Pt 4.27722725 2.47442829 14.89106076 +Pt 7.11491699 2.50788925 14.89369828 +Pt 2.86074565 4.93055121 14.88706724 +Pt 5.74852416 4.89401179 15.13130887 +Pt 8.56816473 4.9456186 14.92051931 +C 5.03327343 3.9685237 18.00333769 +C 5.74007856 4.98180114 17.14288687 +H 3.98420436 3.83740976 17.73043896 +H 5.08649156 4.27568306 19.05715181 +H 5.51637198 2.98309197 17.92964739 +H 6.72715622 5.25658468 17.53291521 +H 5.00547141 6.16953214 17.19579538 +N 0.18473832 -0.09533737 17.02728132 +C 0.05061243 0.7220045 17.99261275 +H -0.31655299 1.73466821 17.82878987 +H 0.31001093 0.41016103 19.00428921 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 136, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.75702e-16,'m^2/(molecule*s)'), n=0.62674, Ea=(11.916,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.0022713, dEa = +|- 0.0143046 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00458374 1.61510368 12.65132289 +Pt 2.8448681 1.62983735 12.57741668 +Pt 5.68504122 1.63553293 12.60839219 +Pt 1.42919207 4.08454114 12.57786931 +Pt 4.26121303 4.08464472 12.58648421 +Pt 7.09511474 4.05793173 12.61837954 +Pt 2.85505544 6.54120113 12.61492847 +Pt 5.65038978 6.55177582 12.62895292 +Pt 8.4995836 6.53206069 12.56811325 +Pt 0.07905297 -0.0369644 15.10284926 +Pt 2.8978566 -0.00221528 14.91345811 +Pt 5.68674997 -0.02027866 14.88714587 +Pt 1.47938265 2.45754904 14.89809045 +Pt 4.26477871 2.44785375 14.90556168 +Pt 7.10380911 2.49167975 14.98581392 +Pt 2.85943963 4.88613403 14.91095367 +Pt 5.69780556 4.90656023 14.89591433 +Pt 8.54966753 4.92105509 14.90809452 +O 7.15453801 2.1603509 17.11384429 +C 7.55253845 3.17789313 18.06714097 +C 6.33432699 3.86527361 18.66263845 +H 8.13200391 2.66652275 18.84638135 +H 8.21324045 3.90043431 17.57399383 +H 5.73622099 4.33371385 17.87740788 +H 5.70851999 3.14944251 19.20028227 +H 6.64968998 4.65088011 19.35518253 +O 1.1817815 0.04885072 17.8628095 +C 0.01718749 -0.03834797 17.15255007 +H -0.57344904 -0.84401697 17.59773064 +H -0.6641632 1.12080037 17.1460618 +H 1.75817423 0.72104594 17.45304033 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 137, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.01621e-18,'m^2/(molecule*s)'), n=2.1608, Ea=(169.137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02228, dn = +|- 0.00283899, dEa = +|- 0.0178799 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00334712 1.61956553 12.66276388 +Pt 2.82596198 1.6638357 12.58423929 +Pt 5.66047216 1.66153202 12.57972786 +Pt 1.41442961 4.11126842 12.58352426 +Pt 4.24107686 4.11836692 12.5781684 +Pt 7.08292971 4.11718301 12.56318238 +Pt 2.85531535 6.58021562 12.63884228 +Pt 5.63392893 6.58825345 12.6391849 +Pt 8.49602875 6.5659269 12.5765554 +Pt -0.01845066 0.11331738 15.35893271 +Pt 2.84478315 0.0732654 14.8891163 +Pt 5.63483465 0.05528054 14.88507142 +Pt 1.43200146 2.54352206 14.90996055 +Pt 4.23808432 2.52267459 14.90307663 +Pt 7.0658938 2.55704213 14.86491916 +Pt 2.82246957 4.96871371 14.90806595 +Pt 5.66820872 4.94984699 14.85732574 +Pt 8.49235289 4.97410017 14.9128183 +C 4.25443503 6.11287157 18.84644002 +C 4.95531064 6.64278631 17.61364354 +H 3.34881621 5.55640202 18.6049468 +H 4.01773562 6.89024817 19.572996 +H 4.96146296 5.41160606 19.3120886 +H 5.25176475 5.80459576 16.97688994 +H 5.79707521 7.30265262 17.79700036 +O -1.84434038 0.4448198 17.55674025 +O -0.08541111 1.87626731 17.72066049 +C -0.56384178 0.87029008 17.22557016 +H -2.22740513 1.14266906 18.1228012 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 138, +label = "CC[Pt] + O=CC=[Pt] <=> CC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.94115e-13,'m^2/(molecule*s)'), n=1.51508, Ea=(94.0551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01082, dn = +|- 0.00138687, dEa = +|- 0.00873447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -1.856e-05 1.60333238 12.62925218 +Pt 2.83040926 1.63304103 12.57646673 +Pt 5.66498508 1.63307017 12.58713843 +Pt 1.41312899 4.08167223 12.57098808 +Pt 4.26731119 4.09608556 12.62948412 +Pt 7.05743335 4.10258104 12.62695213 +Pt 2.84777648 6.54213238 12.62084155 +Pt 5.64180068 6.53069441 12.67169759 +Pt 8.49261293 6.53499034 12.57656354 +Pt 0.01392049 -0.00928947 15.10795817 +Pt 2.86533838 0.00515745 14.89240171 +Pt 5.65319315 -0.006086 14.89965726 +Pt 1.43053761 2.46600317 14.90801503 +Pt 4.24543567 2.43791579 14.90016751 +Pt 7.079912 2.46358185 14.89875683 +Pt 2.81205763 4.87953546 14.8949531 +Pt 5.67705824 4.88958446 15.15315554 +Pt 8.51233263 4.9000503 14.91375728 +C 5.0613356 4.00767437 18.06350604 +C 5.68941663 5.05490974 17.17642769 +H 4.04889372 3.74539027 17.75196461 +H 5.03780913 4.35759036 19.10261029 +H 5.67673445 3.10115199 18.03597107 +H 6.66834127 5.39752277 17.52663744 +H 5.02714124 6.07992551 17.2883628 +O -0.0461289 1.60428376 18.66015219 +C 0.61938422 0.9266044 17.89015982 +C -0.05628214 -0.11834161 17.06890741 +H 1.70382357 1.07839015 17.74431688 +H -0.96263319 -0.53023675 17.52113164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 139, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75558e-10,'m^2/(molecule*s)'), n=1.67245, Ea=(157.447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01617, dn = +|- 0.00206712, dEa = +|- 0.0130187 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00030752 1.59611244 12.61305839 +Pt 2.82663705 1.61005089 12.56122346 +Pt 5.67005761 1.61240288 12.59486555 +Pt 1.40915242 4.08277975 12.61106933 +Pt 4.26387585 4.08586672 12.61778561 +Pt 7.07819469 4.09586047 12.60677314 +Pt 2.83804743 6.52862157 12.64075691 +Pt 5.63099604 6.5056414 12.69475385 +Pt 8.5097947 6.52580055 12.62865089 +Pt 0.0280677 -0.06907506 15.17114949 +Pt 2.82406337 -0.01715003 14.92156098 +Pt 5.66831908 -0.01471157 15.04561941 +Pt 1.44289611 2.41563844 14.891081 +Pt 4.19129166 2.41123794 14.87549902 +Pt 7.10140896 2.48648319 14.90048732 +Pt 2.84940467 4.8408831 14.93543601 +Pt 5.64566751 4.82693948 15.17335226 +Pt 8.55685371 4.94453599 15.02591608 +C 8.40064059 4.95542462 18.09163749 +C 7.85792444 4.5609691 16.92490324 +C 6.72156022 3.7750663 16.6119593 +H 9.28055705 5.5831736 18.13609494 +H 7.94155931 4.65570385 19.02959268 +N 6.88741362 1.31760312 17.48176918 +C 7.11388835 0.91231286 16.25858205 +H 7.19988806 0.79628937 18.29513059 +H 6.58550723 2.56010225 17.39988173 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 140, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41624e-13,'m^2/(molecule*s)'), n=1.73407, Ea=(77.3206,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02478, dn = +|- 0.00315324, dEa = +|- 0.019859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00338893 1.62595947 12.62469223 +Pt 2.82615195 1.64863033 12.58041252 +Pt 5.66169778 1.65344651 12.5877151 +Pt 1.40385966 4.09796252 12.5706609 +Pt 4.25200728 4.1079038 12.60883642 +Pt 7.05178699 4.11993811 12.63268682 +Pt 2.8343826 6.55935858 12.60533703 +Pt 5.64165914 6.53790784 12.66743735 +Pt 8.48802181 6.55137055 12.57793661 +Pt -0.00440891 0.09324235 15.00260567 +Pt 2.86016326 0.04643065 14.89684227 +Pt 5.64728297 0.04081224 14.9021013 +Pt 1.4407542 2.51636025 14.91706331 +Pt 4.24442413 2.4780469 14.90485789 +Pt 7.08528902 2.50231752 14.91163255 +Pt 2.82115785 4.92609705 14.87810106 +Pt 5.71353543 4.90757135 15.09725464 +Pt 8.52937981 4.94606795 14.92260867 +C 5.60445248 4.92823903 17.10541579 +H 6.56374604 5.04846597 17.61527034 +H 4.98863659 4.14435073 17.55326387 +H 4.92346479 6.11879077 17.20414333 +N 0.04973045 -0.11532169 17.07299848 +H -0.88047184 -0.16479446 17.49063507 +H 0.56387102 0.64023783 17.52773608 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 141, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84957e-13,'m^2/(molecule*s)'), n=1.24949, Ea=(47.4149,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02058, dn = +|- 0.00262497, dEa = +|- 0.016532 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0159206 1.6061514 12.67267143 +Pt 2.83080102 1.62630613 12.57779084 +Pt 5.68434898 1.63297222 12.62977292 +Pt 1.41724475 4.07268239 12.58043987 +Pt 4.25074251 4.0775624 12.58725887 +Pt 7.08581207 4.04752679 12.62065594 +Pt 2.84965118 6.53506894 12.62718028 +Pt 5.64044548 6.5394152 12.63094617 +Pt 8.49581046 6.52773208 12.56379136 +Pt 0.02524109 -0.02812278 15.13142574 +Pt 2.86152207 -0.02284556 14.8918227 +Pt 5.64283281 -0.03599593 14.89373982 +Pt 1.42173386 2.44249364 14.90234499 +Pt 4.23206544 2.42896979 14.89965731 +Pt 7.04714523 2.43385124 15.16527857 +Pt 2.8237568 4.86519393 14.90773552 +Pt 5.68250858 4.8634217 14.90091377 +Pt 8.50385697 4.89022995 14.90680831 +O 7.85409697 3.35994864 17.83989286 +C 5.87721981 2.07258697 18.03393796 +C 7.14219993 2.33430015 17.24231045 +H 5.17284411 2.89860135 17.90991182 +H 6.13135769 1.98568735 19.09710651 +H 5.39698459 1.15176565 17.70152186 +H 7.77638649 1.3435881 17.27789261 +H 8.57777077 3.6316568 17.24041931 +C 1.0752735 0.0013653 18.02755101 +C -0.06758487 -0.09733872 17.07005131 +H 0.73070323 0.29386021 19.02543096 +H 1.51710965 -1.00312294 18.11321145 +H 1.86220429 0.67641298 17.69032904 +H -0.96581156 -0.57193727 17.47572942 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 142, +label = "O=CC[Pt] + ON=[Pt] <=> O=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26681e-11,'m^2/(molecule*s)'), n=0.493889, Ea=(115.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0123, dn = +|- 0.00157459, dEa = +|- 0.00991672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01102574 1.61020276 12.63067368 +Pt 2.83593265 1.63346689 12.58083925 +Pt 5.67200706 1.63124191 12.58709777 +Pt 1.41585051 4.08259193 12.56656473 +Pt 4.26405381 4.0911649 12.620556 +Pt 7.0591409 4.09811943 12.62360135 +Pt 2.85467406 6.54490669 12.6242841 +Pt 5.65280959 6.52501306 12.67573905 +Pt 8.49873539 6.53314276 12.57644728 +Pt 0.03673092 -0.03539236 15.07886884 +Pt 2.88685714 0.00746264 14.89720116 +Pt 5.66775999 -0.01010915 14.90280504 +Pt 1.44565174 2.45226116 14.93125923 +Pt 4.2585768 2.42588653 14.90389698 +Pt 7.10217161 2.44128769 14.90124871 +Pt 2.81531754 4.86718056 14.89226546 +Pt 5.70895335 4.88122859 15.09961616 +Pt 8.53751841 4.89011312 14.90831154 +O 5.7195355 3.39126485 18.78876215 +C 5.67660888 5.00360463 17.07896295 +C 5.07796499 3.89807216 17.88070624 +H 6.56744095 5.43682624 17.54444407 +H 4.72806683 6.11324645 17.31673303 +H 4.06057985 3.55585675 17.61522194 +O 0.70592466 0.72857622 17.78667605 +N 0.00755354 -0.19933861 17.06527939 +H 0.93515192 1.46943484 17.16827222 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 143, +label = "CC[Pt] + [Pt]NN=O <=> CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.67561e-19,'m^2/(molecule*s)'), n=2.56875, Ea=(76.8745,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01203, dn = +|- 0.0015407, dEa = +|- 0.0097033 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03250949 1.57872623 12.59532189 +Pt 2.84901034 1.59588849 12.57432523 +Pt 5.68280861 1.59606343 12.57335955 +Pt 1.43098446 4.05345567 12.56667299 +Pt 4.28145187 4.05252557 12.6211188 +Pt 7.07180854 4.07501313 12.63487725 +Pt 2.86848927 6.50638334 12.62263323 +Pt 5.64733411 6.48924216 12.68259192 +Pt 8.50610501 6.50342082 12.57312288 +Pt 0.06502979 -0.12706245 15.06689677 +Pt 2.91318583 -0.10799561 14.895238 +Pt 5.69862382 -0.10604526 14.8938693 +Pt 1.49606459 2.36188406 14.90128474 +Pt 4.29254255 2.31880644 14.89938317 +Pt 7.15538505 2.32436762 14.85744978 +Pt 2.86746346 4.77158734 14.89206954 +Pt 5.76804727 4.71264412 15.13950148 +Pt 8.59170574 4.79398914 14.92103358 +C 5.99255446 3.43599184 17.98091877 +C 6.00661215 4.67062488 17.12696146 +H 5.17265111 2.75300484 17.75089551 +H 5.91437655 3.7309152 19.03717385 +H 6.93750997 2.88374007 17.88952838 +H 6.76763399 5.39114653 17.44569208 +H 4.80208147 5.39014577 17.36704379 +O 4.44922157 8.44389031 17.73298045 +N 4.03487843 6.25436803 17.79437828 +N 4.26238829 7.37367712 17.12190893 +H 4.15761731 6.44710799 18.79665102 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 144, +label = "[Pt]CCC[Pt] + CCC[Pt] <=> [Pt]CCC=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72879e-06,'m^2/(molecule*s)'), n=-1.44243, Ea=(152.786,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04731, dn = +|- 0.00595506, dEa = +|- 0.0375048 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,S} {21,S} +14 C u0 p0 c0 {12,S} {19,S} {20,S} {22,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *3 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {13,S} +22 X u0 p0 c0 {14,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 C u0 p0 c0 {13,S} {18,S} {19,S} {21,S} +15 *4 C u0 p0 c0 {13,S} {20,S} {22,D} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {15,S} +21 X u0 p0 c0 {14,S} +22 *5 X u0 p0 c0 {15,D} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03592296 1.64527615 12.6201187 +Pt 2.81378603 1.63644707 12.57141574 +Pt 5.6670611 1.64597799 12.63547291 +Pt 1.39670096 4.08469153 12.58269056 +Pt 4.24856012 4.09505736 12.62994976 +Pt 7.04674264 4.08000762 12.64678336 +Pt 2.81472222 6.53739774 12.59252437 +Pt 5.64315313 6.52040766 12.61343795 +Pt 8.48089114 6.53964985 12.58314949 +Pt -0.04516951 0.00602805 14.90787756 +Pt 2.79158583 -0.00012911 14.89218051 +Pt 5.62256675 -0.00404455 14.92002019 +Pt 1.37976239 2.44186957 14.91332623 +Pt 4.18954452 2.42736481 14.90078419 +Pt 7.04675174 2.45998141 15.14298694 +Pt 2.77091272 4.89747292 14.90839448 +Pt 5.60051408 4.8987847 15.10170122 +Pt 8.45902512 4.90798871 14.89860036 +C 5.83426719 3.42965113 17.75242846 +C 5.56406863 4.80793978 17.16459655 +C 7.05863724 2.68784358 17.22823115 +H 4.93700432 2.81933831 17.58666034 +H 5.93621485 3.53168931 18.85011411 +H 4.59874745 5.19516849 17.50244685 +H 6.33952486 5.57356352 17.47632716 +H 7.1078615 1.67155037 17.62848726 +H 7.98635176 3.21442871 17.47002153 +C 3.8934715 -0.44351906 18.88386602 +C 4.09514997 -0.8726331 20.34069742 +C 2.48405105 -0.26401565 18.48994474 +H 4.43005182 0.49556596 18.66715054 +H 4.3834508 -1.15933541 18.19665866 +H 3.67068067 -0.13191029 21.02400384 +H 5.15576977 -0.98021865 20.57302992 +H 3.60733065 -1.83035116 20.53841671 +H 1.68526666 -0.43836016 19.20329682 +H 2.23340398 0.29946823 17.59683373 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 145, +label = "OCC[Pt] + C=C(O)[Pt] <=> C=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0019839,'m^2/(molecule*s)'), n=-1.03503, Ea=(135.052,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00482, dn = +|- 0.000619333, dEa = +|- 0.00390054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00161443 1.60665333 12.65762635 +Pt 2.81774189 1.64850902 12.58402934 +Pt 5.65592277 1.63422662 12.59978754 +Pt 1.40278147 4.09116168 12.5795234 +Pt 4.23647675 4.10049821 12.56665137 +Pt 7.08125929 4.11435058 12.55452779 +Pt 2.83913511 6.5685443 12.65443124 +Pt 5.61924293 6.57804753 12.64566803 +Pt 8.51530437 6.56762638 12.62389124 +Pt 0.01797337 0.02810981 15.37455883 +Pt 2.83913021 0.03782304 14.89038895 +Pt 5.61481281 0.0314131 15.05060492 +Pt 1.42025624 2.50292321 14.93884126 +Pt 4.22124594 2.49249559 14.89542624 +Pt 7.05531669 2.53335905 14.83567315 +Pt 2.81306481 4.91337499 14.87262001 +Pt 5.66079276 4.90911069 14.85881506 +Pt 8.48251106 4.9299933 14.91758286 +O 3.24597217 5.91570991 19.40716845 +C 4.09003551 5.51436874 18.32317698 +C 4.79903525 6.65510056 17.61374505 +H 3.46010752 4.94217808 17.63687677 +H 4.86725516 4.81900275 18.68039688 +H 5.08032116 7.47297908 18.27309673 +H 5.69953181 6.2858103 17.11724477 +H 3.80196508 6.24839872 20.12418415 +O -0.82957163 1.75471119 17.64236744 +C -2.39389114 0.06475609 17.11468653 +C -1.05485553 0.61190375 16.9648669 +H -2.45968633 -0.97306705 17.41864075 +H -3.06174332 0.71276733 17.68142081 +H -0.03500506 2.19832771 17.27613586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 146, +label = "CC[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.46498e-19,'m^2/(molecule*s)'), n=2.64487, Ea=(140.906,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0242, dn = +|- 0.00308065, dEa = +|- 0.0194019 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00178773 1.61396355 12.6024134 +Pt 2.83129158 1.62795153 12.57461399 +Pt 5.66595593 1.62585188 12.5885534 +Pt 1.41339357 4.08001779 12.57400271 +Pt 4.26663038 4.09060951 12.63001727 +Pt 7.05217984 4.09077945 12.63990928 +Pt 2.8443569 6.53636471 12.61188358 +Pt 5.65130051 6.51790938 12.64520389 +Pt 8.49451647 6.52889288 12.58217682 +Pt -0.0230196 0.00477459 15.04821672 +Pt 2.83165564 -0.00568434 14.88743902 +Pt 5.6497321 -0.01861636 14.90784949 +Pt 1.41284168 2.43720191 14.9069052 +Pt 4.23190574 2.4207615 14.89653363 +Pt 7.08571629 2.41528496 14.91327399 +Pt 2.80945186 4.87921551 14.89716957 +Pt 5.6576392 4.88181948 15.15126078 +Pt 8.50500956 4.8833818 14.90663006 +C 4.9555661 4.08337852 18.04212548 +C 5.69921761 4.98535582 17.10688556 +H 3.94635928 3.84666958 17.70477174 +H 4.91675968 4.51490569 19.04827109 +H 5.51339507 3.13876632 18.10954156 +H 6.61277982 5.42616426 17.51651708 +H 4.95545833 6.29437322 17.19768355 +O -1.13094857 -0.46045368 17.925882 +O 0.7012003 0.92672435 17.92791682 +C 0.11056182 -0.04911042 17.4999025 +H -1.48622486 0.2535566 18.48572771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 147, +label = "CCC=[Pt] + vacantX <=> CC[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.12595e-07,'m^2/(molecule*s)'), n=0.432605, Ea=(119.679,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06419, dn = +|- 0.00801591, dEa = +|- 0.050484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} +11 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00064632 1.63700853 12.64706039 +Pt 2.87752789 1.62086298 12.60420613 +Pt 5.69681765 1.62403888 12.61954461 +Pt 1.45032873 4.06928057 12.58590116 +Pt 4.28634957 4.06728452 12.61138751 +Pt 7.10798463 4.07228497 12.61693487 +Pt 2.86816926 6.52158902 12.58676192 +Pt 5.69978382 6.50909898 12.6091941 +Pt 8.52264886 6.52693408 12.58373543 +Pt 0.09514719 -0.0661996 14.91628771 +Pt 2.91114912 -0.03973632 14.93470917 +Pt 5.74360408 -0.08359196 14.9030067 +Pt 1.52920073 2.41362243 14.91021578 +Pt 4.31571033 2.36885837 15.01838333 +Pt 7.20781203 2.37974665 15.04707222 +Pt 2.90120322 4.86976626 14.91245018 +Pt 5.76609758 4.89832522 15.02800043 +Pt 8.60786304 4.88543473 14.90115347 +C 7.08508376 2.60725249 17.4207775 +C 6.39841014 1.57658294 18.29352989 +C 5.67896881 3.27683327 16.24909606 +H 8.10184364 2.27885249 17.17920326 +H 7.18090305 3.59782195 17.86088495 +H 5.36918947 1.84541719 18.54397793 +H 6.95889675 1.48996083 19.23169448 +H 6.38632744 0.59568971 17.81542321 +H 5.11896302 3.52357074 17.15432961 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 148, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34423e-06,'m^2/(molecule*s)'), n=-0.0812025, Ea=(37.4154,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01017, dn = +|- 0.0013037, dEa = +|- 0.00821067 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02130233 1.65865419 12.62757025 +Pt 2.83850968 1.6575968 12.62330518 +Pt 5.65835855 1.64990276 12.61755038 +Pt 1.40945304 4.09865947 12.59317178 +Pt 4.24158932 4.08701878 12.61408467 +Pt 7.07131981 4.08247754 12.61929543 +Pt 2.82177957 6.55358064 12.5957387 +Pt 5.65791556 6.54847939 12.57587478 +Pt 8.49212371 6.55162889 12.59680163 +Pt 0.0069956 0.00161919 14.91826244 +Pt 2.80390847 0.00251419 14.91932459 +Pt 5.65021778 0.00254363 14.95100311 +Pt 1.40145564 2.47060347 14.91975657 +Pt 4.16604609 2.4665875 15.06078953 +Pt 7.13299925 2.45749041 15.09857562 +Pt 2.80815005 4.94240099 14.91863126 +Pt 5.65282824 4.96010704 14.91876271 +Pt 8.49134371 4.93745177 14.92008009 +O 5.6455427 2.26322166 17.62461827 +C 5.63349337 2.32519203 16.31305148 +H 4.73404598 2.24586097 17.97584146 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 149, +label = "CC(C)[Pt] + O=C[Pt] <=> O=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9982e-15,'m^2/(molecule*s)'), n=1.35899, Ea=(86.7928,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01452, dn = +|- 0.00185668, dEa = +|- 0.0116933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 *4 C u0 p0 c0 {12,D} {14,S} {15,S} +14 *3 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 *4 C u0 p0 c0 {13,D} {15,D} +15 *5 X u0 p0 c0 {14,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00698659 1.63250586 12.63225641 +Pt 2.82717125 1.63761139 12.58728336 +Pt 5.66554107 1.64062699 12.60335813 +Pt 1.41590526 4.09452326 12.58479173 +Pt 4.2446793 4.09158066 12.59646286 +Pt 7.07556541 4.09315021 12.59302214 +Pt 2.85051574 6.55344512 12.63135672 +Pt 5.64210762 6.55729633 12.62607106 +Pt 8.49196027 6.54360873 12.57919694 +Pt 0.00580678 -0.00859871 15.11382077 +Pt 2.8434492 0.00254054 14.91303981 +Pt 5.64279053 0.00467927 14.91193771 +Pt 1.4191934 2.47693384 14.90427313 +Pt 4.23431034 2.45937547 14.91429049 +Pt 7.0572231 2.47612984 14.95496279 +Pt 2.82113589 4.90331823 14.92292547 +Pt 5.66613983 4.90415748 14.91798816 +Pt 8.49407257 4.9160783 14.91588542 +C 8.0936375 3.188278 18.63278404 +C 5.95571435 1.72556277 18.63832705 +C 6.87584659 2.67237127 17.95661362 +H 7.7637998 3.96232988 19.34707465 +H 8.77632882 3.68148251 17.9375779 +H 8.62498686 2.42230544 19.20244034 +H 6.4800012 0.99709279 19.26042248 +H 5.30169176 2.3207396 19.29783647 +H 5.29257304 1.21354952 17.93594688 +H 6.40735791 3.3531133 17.24983567 +O 0.36922064 -0.34358524 18.0040335 +C -0.05910222 0.27443989 17.0737965 +H -0.66771861 1.25746462 17.21866819 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 150, +label = "O=CC[Pt] + ON[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.87628e-19,'m^2/(molecule*s)'), n=2.50112, Ea=(28.9308,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01312, dn = +|- 0.00167998, dEa = +|- 0.0105805 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01507268 1.61358432 12.62403148 +Pt 2.84207268 1.64045568 12.57977194 +Pt 5.67575362 1.64374951 12.58946629 +Pt 1.42239303 4.08889635 12.56684317 +Pt 4.2687595 4.10035439 12.60811518 +Pt 7.0735753 4.10568828 12.61936385 +Pt 2.84929537 6.55241831 12.60780253 +Pt 5.65906559 6.53088897 12.66769848 +Pt 8.50287038 6.54384195 12.57783036 +Pt 0.01779034 0.05755489 15.03017878 +Pt 2.88983971 0.03641285 14.9028196 +Pt 5.67796467 0.01985307 14.90596043 +Pt 1.46849469 2.49408996 14.91682968 +Pt 4.27179075 2.45906744 14.90467071 +Pt 7.11892549 2.47913971 14.90548129 +Pt 2.85109286 4.90880332 14.88373352 +Pt 5.74841164 4.89832864 15.06153038 +Pt 8.56097728 4.92528017 14.9093886 +O 5.56388864 3.52506554 18.97914484 +C 5.76201553 4.93542859 17.08694209 +C 5.17186266 3.82979898 17.85923672 +H 6.70457603 5.28167929 17.52588927 +H 4.96164284 6.06965055 17.2398833 +H 4.31783263 3.28792426 17.38605195 +O 0.47552731 0.86183675 17.93750928 +N 0.0477128 -0.2077814 17.11511978 +H -0.89683089 -0.38875219 17.4730352 +H 1.32170733 1.14349029 17.53928463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 151, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45124e-15,'m^2/(molecule*s)'), n=1.14128, Ea=(162.306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02061, dn = +|- 0.00262814, dEa = +|- 0.0165519 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00417704 1.61050514 12.6643032 +Pt 2.817758 1.65693045 12.58416146 +Pt 5.6531056 1.65446398 12.57840534 +Pt 1.40573515 4.10453831 12.58158691 +Pt 4.23309832 4.11100416 12.57538706 +Pt 7.07718845 4.10863213 12.56194629 +Pt 2.84971497 6.57495462 12.64218039 +Pt 5.62752729 6.58019299 12.63727267 +Pt 8.48887066 6.56040914 12.57608653 +Pt -0.02782155 0.0893517 15.36190746 +Pt 2.8293185 0.05374443 14.89043971 +Pt 5.62054367 0.03914917 14.88637409 +Pt 1.41663022 2.52720357 14.9079177 +Pt 4.22414834 2.50397418 14.89948842 +Pt 7.04986993 2.5368536 14.86378038 +Pt 2.80513149 4.94876842 14.90153649 +Pt 5.65558259 4.93265042 14.85288272 +Pt 8.47686018 4.95756316 14.91038961 +C 4.83899322 6.65573476 17.52784617 +H 5.81827588 7.1001233 17.65828974 +H 4.86955067 5.65076548 17.10430253 +H 4.2830807 6.59104437 18.46120139 +O -1.85276147 0.40685437 17.59270321 +O -0.09946579 1.86152085 17.71170561 +C -0.578422 0.84301813 17.24850097 +H -2.2495055 1.12418822 18.12257418 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 152, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51367e-08,'m^2/(molecule*s)'), n=0.427824, Ea=(84.3056,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0491, dn = +|- 0.00617531, dEa = +|- 0.0388919 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00602784 1.64151085 12.6085614 +Pt 2.82560475 1.64132122 12.6058013 +Pt 5.66566555 1.63509338 12.58996872 +Pt 1.41875959 4.05162828 12.61852805 +Pt 4.27479581 4.1014872 12.64137545 +Pt 7.05880051 4.10156403 12.63729487 +Pt 2.84032413 6.53596224 12.59351897 +Pt 5.66637671 6.52389729 12.62752945 +Pt 8.49522291 6.53456729 12.58574405 +Pt -0.05514203 -0.02036441 14.94356019 +Pt 2.89420168 -0.00920259 14.92624011 +Pt 5.66424255 0.00023832 14.90984142 +Pt 1.42152052 2.47761359 15.13331985 +Pt 4.26308591 2.46075962 14.91387745 +Pt 7.06151385 2.46881118 14.90968149 +Pt 2.81052042 4.89563861 14.91109376 +Pt 5.64279636 4.86994288 15.21665775 +Pt 8.5111906 4.90371806 14.92075016 +O 6.83628069 4.43942905 17.85618246 +C 4.50809571 4.48786731 18.08640006 +C 5.70443119 4.95773941 17.2946241 +H 3.59877557 4.98947472 17.75795076 +H 4.38342745 3.40541713 17.95592303 +H 4.67287554 4.68388205 19.15192782 +H 7.60715976 4.66213473 17.29084326 +N 1.41373756 0.29667881 17.42156784 +C 1.35860778 0.72530715 16.18521126 +H 2.04349304 0.7429811 18.08599243 +H 1.46296974 -0.99933924 17.38397552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 153, +label = "C=C(C)[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.93769e-10,'m^2/(molecule*s)'), n=1.73226, Ea=(90.8768,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02996, dn = +|- 0.00380292, dEa = +|- 0.0239507 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01572417 1.6245276 12.60528891 +Pt 2.81851818 1.62267953 12.59755843 +Pt 5.65267445 1.63843531 12.59799029 +Pt 1.40486768 4.10421276 12.55474337 +Pt 4.24718198 4.09597474 12.6187814 +Pt 7.05069066 4.09471274 12.61059284 +Pt 2.83952343 6.56761024 12.63304922 +Pt 5.64458199 6.52986459 12.64822344 +Pt 8.45629531 6.56537418 12.62954445 +Pt -0.0335331 0.00131711 15.09747747 +Pt 2.79619328 0.00476458 15.07959008 +Pt 5.6338231 -0.00669045 14.93427931 +Pt 1.38736633 2.51824744 14.8661812 +Pt 4.20597894 2.42129241 14.90767766 +Pt 7.0591694 2.43209779 14.92581767 +Pt 2.79452041 4.91144316 14.89662806 +Pt 5.63085901 4.77937547 15.07059647 +Pt 8.47866711 4.91129484 14.8902039 +C 4.3631174 4.58683089 17.96159185 +C 6.8640176 4.5053968 17.77907915 +C 5.66418215 4.88325522 17.24915959 +H 4.06706184 3.54769113 17.79233015 +H 3.55233141 5.21942056 17.59168155 +H 4.47305792 4.75461376 19.03840924 +H 6.90444482 3.86915177 18.6614968 +H 7.81265838 4.8462715 17.37423158 +C 1.39946568 0.87184961 17.80422968 +C 1.3838718 0.11076633 16.50561901 +H 1.40138417 1.9531007 17.63889146 +H 0.51622944 0.61443575 18.39981029 +H 2.29541854 0.60752825 18.37736163 +H 1.44610823 -1.18075351 16.91790732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 154, +label = "CCC[Pt] + CC(C)=[Pt] <=> CCC=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.15281e-08,'m^2/(molecule*s)'), n=-0.548901, Ea=(51.7641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01072, dn = +|- 0.00137324, dEa = +|- 0.00864864 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *3 C u0 p0 c0 {12,S} {20,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {14,D} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00916438 1.65352906 12.66859688 +Pt 2.79463089 1.64712798 12.6309331 +Pt 5.6806464 1.64849816 12.6329792 +Pt 1.4076357 4.05726816 12.63573169 +Pt 4.2413146 4.08278191 12.58683016 +Pt 7.07325796 4.06847182 12.62057515 +Pt 2.82292059 6.53384379 12.5756522 +Pt 5.65552496 6.53779927 12.57729506 +Pt 8.48952058 6.54118797 12.56408872 +Pt -0.01587199 -0.02188981 14.88640975 +Pt 2.83472079 -0.01707852 14.89621343 +Pt 5.64437477 -0.01967261 14.90261071 +Pt 1.41004969 2.42545731 15.20443627 +Pt 4.22108447 2.44491835 14.90336033 +Pt 7.06504007 2.4510813 15.12130537 +Pt 2.82698212 4.90633166 14.8999945 +Pt 5.6428498 4.91343683 14.90258776 +Pt 8.48977674 4.92949309 14.88706315 +C 6.43987962 1.71803652 18.05696538 +C 6.60535771 2.1307581 19.52566116 +C 7.1180723 2.65094905 17.08707329 +H 6.75311315 0.68304895 17.88717837 +H 5.37452215 1.74177856 17.78301777 +H 7.64798019 2.08005823 19.84596283 +H 6.02514528 1.47083165 20.17425197 +H 6.25398842 3.15393075 19.68365804 +H 7.13342081 3.6972179 17.41200498 +H 8.46570492 2.46652502 17.29123528 +C 1.71714347 3.60957157 17.99446718 +C 1.52448054 1.07723935 17.95577792 +C 1.22785863 2.38532277 17.24248831 +H 1.44725048 3.54747756 19.05645702 +H 1.32705076 4.53979186 17.5787344 +H 2.81066182 3.65210137 17.92343547 +H 2.59053023 0.84799626 17.84575133 +H 0.96940482 0.23584459 17.5362598 +H 1.30544962 1.158435 19.02789577 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 155, +label = "CC(C)[Pt] + [Pt]C=N <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38392e-12,'m^2/(molecule*s)'), n=1.58802, Ea=(116.775,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01539, dn = +|- 0.0019674, dEa = +|- 0.0123906 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0220422 1.64907952 12.64176376 +Pt 2.81079964 1.66389037 12.60055559 +Pt 5.68905023 1.65992376 12.63437366 +Pt 1.38841264 4.08889646 12.5983935 +Pt 4.20810113 4.10908752 12.62449907 +Pt 7.04617699 4.07105602 12.61655792 +Pt 2.81218071 6.50348925 12.66597468 +Pt 5.65143717 6.55412048 12.58086739 +Pt 8.48475027 6.56946531 12.55906424 +Pt -0.02856359 0.0291742 14.90560819 +Pt 2.80474853 0.02894277 14.907565 +Pt 5.61795214 0.0568349 14.91988904 +Pt 1.41638058 2.4443304 14.99878688 +Pt 4.2478962 2.47086453 14.90075363 +Pt 7.06639358 2.52967739 15.23264949 +Pt 2.71717727 4.92769358 15.10689117 +Pt 5.59961615 4.95526419 14.89878572 +Pt 8.40717562 4.98848746 14.8297676 +C 6.91383191 3.86335654 17.98344566 +C 7.32750186 1.35531347 17.97679806 +C 7.33176471 2.64788265 17.20059841 +H 5.84222154 4.04025664 17.83314379 +H 7.42836561 4.76883989 17.65310093 +H 7.09972407 3.70370388 19.0531547 +H 7.88804655 0.56873327 17.4710424 +H 7.69723004 1.48837739 19.00022061 +H 6.28975856 1.00454072 18.0487324 +H 8.86227178 2.96724514 17.15147937 +N 2.15502562 4.2389906 17.00335211 +C 1.57178581 3.00546606 16.98587797 +H 1.96431361 2.26954958 17.69397578 +H 2.88183128 4.38157754 17.70149241 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 156, +label = "[Pt]CCC#[Pt] + O[Pt] <=> [Pt]=CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.4989e-14,'m^2/(molecule*s)'), n=1.50574, Ea=(105.454,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01183, dn = +|- 0.001515, dEa = +|- 0.00954141 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0073111 1.63089172 12.65749966 +Pt 2.82699033 1.62676623 12.62803485 +Pt 5.6849148 1.61794473 12.63208207 +Pt 1.42593974 4.05420136 12.60518229 +Pt 4.25039729 4.04598827 12.61336244 +Pt 7.08510149 4.05017478 12.61267251 +Pt 2.82340385 6.52320964 12.60410606 +Pt 5.6671645 6.5180022 12.55913654 +Pt 8.50956813 6.52770187 12.58973295 +Pt 0.03228614 -0.08584332 14.89630695 +Pt 2.82732885 -0.0944961 14.90553423 +Pt 5.67642088 -0.12686626 15.04484181 +Pt 1.4857389 2.38165947 14.98437925 +Pt 4.25867928 2.41546649 15.03375661 +Pt 7.12384884 2.44175636 15.14376595 +Pt 2.86511924 4.8591605 14.92299418 +Pt 5.67125112 4.89522532 14.90054007 +Pt 8.51168089 4.87011729 14.88129971 +C 5.99092325 1.71335606 17.60273733 +C 7.0896266 2.69597024 17.21560978 +C 5.55585842 1.46929342 16.17752837 +H 6.36919423 0.78307849 18.03865929 +H 5.1927416 2.11538419 18.23676037 +H 6.86472562 3.72513398 17.51323423 +H 8.64951151 2.44355408 17.31231288 +O 1.23372005 2.32826156 17.21312144 +H 1.64248095 3.13259354 17.57355386 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 157, +label = "CCC[Pt] + CC=[Pt] <=> CCC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1623e-09,'m^2/(molecule*s)'), n=-0.623099, Ea=(72.7501,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01484, dn = +|- 0.00189773, dEa = +|- 0.0119518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01259765 1.62978847 12.65482516 +Pt 2.83674444 1.62959371 12.57406293 +Pt 5.69064031 1.63919145 12.63203547 +Pt 1.42261744 4.09201442 12.57598744 +Pt 4.25491287 4.08519268 12.58737409 +Pt 7.08745575 4.05358059 12.63592483 +Pt 2.86358511 6.55140742 12.6396832 +Pt 5.65039826 6.54566306 12.62148572 +Pt 8.50283546 6.5329486 12.57114746 +Pt 0.04534287 -0.01181478 15.12050136 +Pt 2.86954693 -0.0137649 14.90198801 +Pt 5.65472268 -0.03263951 14.90524328 +Pt 1.44122144 2.46502398 14.87403155 +Pt 4.23981082 2.44030538 14.89206807 +Pt 7.06899777 2.42780099 15.17317927 +Pt 2.83728169 4.88639674 14.90930797 +Pt 5.68170782 4.89231215 14.90229627 +Pt 8.51092671 4.90127933 14.91940397 +C 6.04772327 1.85538984 18.08196525 +C 5.15535142 3.03946074 18.48301664 +C 7.17744136 2.27610444 17.1651442 +H 6.48878634 1.43919556 18.99791116 +H 5.44503471 1.07004292 17.61878146 +H 5.74278331 3.8231349 18.96884635 +H 4.39278059 2.69938524 19.18873625 +H 4.65431505 3.46247093 17.61115825 +H 7.8523041 3.01851155 17.60725378 +H 7.965629 1.24239179 17.23501967 +C -0.22723403 -0.77572366 18.11098402 +C 0.23934295 0.23160622 17.09876778 +H -0.27099562 -0.33226769 19.11302358 +H -1.19164107 -1.21888296 17.86268326 +H 0.51595366 -1.57590804 18.14020657 +H 1.17200591 0.73280879 17.37675583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 158, +label = "CC(C)=[Pt] + NC#[Pt] <=> CC(C)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1848e-05,'m^2/(molecule*s)'), n=-0.410306, Ea=(155.028,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01564, dn = +|- 0.00199904, dEa = +|- 0.0125899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {5,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03895115 1.61298242 12.58959403 +Pt 2.8182027 1.6443333 12.61026461 +Pt 5.64964607 1.64424777 12.56008102 +Pt 1.45009216 4.09007347 12.6118354 +Pt 4.28016364 4.11709911 12.64292673 +Pt 7.07309025 4.14076165 12.58716317 +Pt 2.86641041 6.55811244 12.63543007 +Pt 5.64327479 6.52070506 12.74885921 +Pt 8.49456151 6.56488584 12.56478045 +Pt 0.04442479 0.04652915 15.2600483 +Pt 2.87213824 0.02697788 14.93211368 +Pt 5.67747994 0.01627739 14.8995695 +Pt 1.44839577 2.51335657 15.07808746 +Pt 4.24007936 2.48175149 14.89810202 +Pt 7.065358 2.4763591 14.75277605 +Pt 2.90674389 4.95988494 14.95418415 +Pt 5.75955722 4.90066075 15.35689728 +Pt 8.55855676 4.97451156 14.85559841 +C 6.88305621 5.52166095 18.0956968 +C 4.99779558 3.83945328 18.07462509 +C 6.1576396 4.44558941 17.31404956 +H 6.23723347 6.40162699 18.23048219 +H 7.80699414 5.85028541 17.61851723 +H 7.13011119 5.14464587 19.09742432 +H 5.31655517 3.57869394 19.09364485 +H 4.59242391 2.94364822 17.59662235 +H 4.17523714 4.56257607 18.16869902 +N 7.97327172 2.35759607 17.39848965 +C 8.35394801 1.8630435 16.23010792 +H 7.70206851 1.70484475 18.13183636 +H 7.17750967 3.33314886 17.31361805 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 159, +label = "O=CC[Pt] + [Pt]NN=O <=> O=CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48357e-14,'m^2/(molecule*s)'), n=0.806624, Ea=(102.435,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03988, dn = +|- 0.00503884, dEa = +|- 0.0317345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00015868 1.63467954 12.57892202 +Pt 2.82656687 1.61114785 12.62126355 +Pt 5.65783415 1.63768048 12.58852856 +Pt 1.42262226 4.08519999 12.56467382 +Pt 4.26132469 4.10401708 12.62022317 +Pt 7.06264571 4.0927725 12.60450008 +Pt 2.82802356 6.5448803 12.5825831 +Pt 5.673335 6.52793798 12.66559236 +Pt 8.48232308 6.54783608 12.6021465 +Pt -0.0426182 0.02777834 14.9050177 +Pt 2.81059945 0.04468065 15.00887862 +Pt 5.65517168 0.01577374 14.91460117 +Pt 1.38719577 2.48473848 14.91272195 +Pt 4.22783948 2.4782597 14.9006913 +Pt 7.07108162 2.45051757 14.89843024 +Pt 2.79011199 4.92186104 14.91199698 +Pt 5.62136771 4.8946785 15.07525941 +Pt 8.50264882 4.89063373 14.86206252 +O 4.56211054 4.24080727 19.01131252 +C 5.7872963 4.84003785 17.08780651 +C 4.5851186 4.83108188 17.93560579 +H 6.55949495 4.15483622 17.45534496 +H 6.46247631 6.11533974 17.21562111 +H 3.70376196 5.40668746 17.58026521 +O 4.4168273 0.48205071 18.57062644 +N 2.854301 -0.16816181 17.107048 +N 4.22030636 -0.29105273 17.66445994 +H 2.36605851 0.57407523 17.63084867 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 160, +label = "O=CC[Pt] + CC=[Pt] <=> O=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59224e-13,'m^2/(molecule*s)'), n=1.34965, Ea=(75.4041,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01497, dn = +|- 0.0019143, dEa = +|- 0.0120562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00527029 1.60632774 12.626347 +Pt 2.8219905 1.63632838 12.57822477 +Pt 5.65398447 1.63652194 12.5852119 +Pt 1.40307854 4.08294737 12.56804046 +Pt 4.25238562 4.09854676 12.62355463 +Pt 7.04416679 4.09914771 12.62602956 +Pt 2.83913285 6.54951209 12.6267974 +Pt 5.63499575 6.52378757 12.66806692 +Pt 8.48281455 6.53677582 12.57651027 +Pt -0.03253624 0.0086306 15.15465134 +Pt 2.83433889 0.02915626 14.89056661 +Pt 5.63141169 0.00711701 14.89755402 +Pt 1.40358772 2.46587631 14.91532644 +Pt 4.22320639 2.45022291 14.90346602 +Pt 7.07329153 2.44453629 14.89663214 +Pt 2.7834112 4.89690047 14.89107853 +Pt 5.66265099 4.93275975 15.10234041 +Pt 8.50185211 4.90838892 14.90382101 +O 5.48238081 3.22787795 18.60304009 +C 5.6736891 4.9877794 17.06282752 +C 4.89627782 3.97044453 17.82653587 +H 6.58629257 5.33006472 17.5570868 +H 4.86615059 6.18199635 17.29190173 +H 3.81062034 3.89900588 17.63542283 +C -1.15660023 -0.10684574 18.04931206 +C 0.07944023 -0.09032283 17.18295319 +H -1.62752879 0.88189274 18.03058869 +H -1.89443937 -0.84055128 17.72033263 +H -0.8849967 -0.32105954 19.09043247 +H 0.86029347 0.58475151 17.54696403 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 161, +label = "CC=C[Pt] + NC[Pt] <=> CC=CCN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42149e-10,'m^2/(molecule*s)'), n=-0.0499125, Ea=(137.65,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01881, dn = +|- 0.00240113, dEa = +|- 0.0151223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01750497 1.65787278 12.63194439 +Pt 2.85279389 1.65820791 12.58287484 +Pt 5.6880217 1.64332606 12.63148526 +Pt 1.41449551 4.09402235 12.60506674 +Pt 4.27159317 4.07373233 12.67206098 +Pt 7.07646961 4.07510286 12.64249105 +Pt 2.84893749 6.52815404 12.57038726 +Pt 5.65854264 6.53335975 12.57740457 +Pt 8.48778535 6.51398571 12.58781487 +Pt -0.00344883 0.03581518 14.90302181 +Pt 2.84030126 0.04722329 14.86526728 +Pt 5.66828522 -0.06185501 14.84098222 +Pt 1.45090754 2.45589968 14.92592534 +Pt 4.26255889 2.48261531 15.00353467 +Pt 7.05818702 2.49412621 15.14911509 +Pt 2.81737032 4.91949772 14.9357467 +Pt 5.6352285 5.04120176 15.01508525 +Pt 8.49382462 4.88409456 15.00823711 +C 5.2493042 5.02001567 18.04784049 +C 6.35213643 4.96219003 16.98572498 +C 7.27746299 3.82030788 16.72944502 +H 4.36351687 4.43060757 17.82174675 +H 5.64475681 4.73432341 19.03295427 +H 4.90949711 6.05511062 18.11630149 +H 6.98434702 5.84027508 17.1618338 +H 8.13794743 3.68646943 17.39035292 +N 4.82429234 1.99961511 17.17343674 +C 6.24285949 2.12788323 17.44238696 +H 6.75914052 1.17520914 17.39450447 +H 6.43570208 2.62845936 18.38622042 +H 4.23753188 2.53821453 17.80043444 +H 4.52753246 1.02507885 17.15836219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 162, +label = "CC(C)[Pt] + CC(O)=[Pt] <=> CC(C)=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.32952e-11,'m^2/(molecule*s)'), n=0.242487, Ea=(33.2936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02386, dn = +|- 0.00303822, dEa = +|- 0.0191346 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03772962 1.63031477 12.67789976 +Pt 2.81811244 1.63959159 12.57533829 +Pt 5.67327822 1.65306902 12.63788447 +Pt 1.40305712 4.0889559 12.57661502 +Pt 4.23732212 4.09482935 12.58509658 +Pt 7.06375258 4.05983559 12.63612215 +Pt 2.83817315 6.55828962 12.63123246 +Pt 5.62755905 6.56030631 12.6245335 +Pt 8.4827205 6.54437451 12.56469963 +Pt -0.03941695 -0.02503245 15.17400691 +Pt 2.81622367 0.01059433 14.90436022 +Pt 5.61376919 -0.0029393 14.89593682 +Pt 1.39562866 2.45389882 14.89050112 +Pt 4.20053446 2.46302633 14.89258644 +Pt 7.04926949 2.480076 15.21140566 +Pt 2.79286652 4.8979688 14.89652581 +Pt 5.63304002 4.92471218 14.90674945 +Pt 8.47101689 4.93390219 14.88854709 +C 8.05792278 3.29104755 17.96199186 +C 5.83552569 2.08330942 17.96473381 +C 7.07437399 2.45146885 17.18973682 +H 8.1307403 2.95936475 19.0041028 +H 7.67823646 4.32289017 17.95895879 +H 9.0506423 3.31543881 17.51017887 +H 6.0753852 1.82846012 19.00305106 +H 5.18999236 2.97224131 17.97892628 +H 5.26397882 1.27927737 17.50255746 +H 7.84051036 1.10894142 17.29655663 +O 1.18788538 0.26247885 17.83441604 +C -0.83991587 -0.93139232 18.04832578 +C -0.05160682 0.08406049 17.24368653 +H -1.87528352 -0.98314163 17.71422949 +H -0.38772936 -1.91998245 17.93360413 +H -0.80831132 -0.65699046 19.1096047 +H 1.77088599 0.73314192 17.20445545 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 163, +label = "O=CC[Pt] + NC=[Pt] <=> NC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.79044e-17,'m^2/(molecule*s)'), n=1.51114, Ea=(52.0746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03976, dn = +|- 0.00502342, dEa = +|- 0.0316374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00775207 1.60709342 12.61670629 +Pt 2.82852221 1.63106317 12.58051387 +Pt 5.66043731 1.63581823 12.58188079 +Pt 1.41808923 4.08608253 12.57131888 +Pt 4.26139101 4.09836989 12.62927816 +Pt 7.06108509 4.10257387 12.60488874 +Pt 2.84825606 6.5486665 12.62882119 +Pt 5.64064016 6.52548774 12.67979476 +Pt 8.48581446 6.53993419 12.57589391 +Pt -0.01849901 0.04473093 15.14835156 +Pt 2.83740426 0.01239423 14.90770254 +Pt 5.64312331 0.00079728 14.89911033 +Pt 1.42683555 2.47127618 14.91326834 +Pt 4.23442241 2.43519164 14.90335462 +Pt 7.08775765 2.45199086 14.87173717 +Pt 2.81357262 4.90533794 14.90357347 +Pt 5.67259291 4.88103433 15.09128359 +Pt 8.51897864 4.9101982 14.89480089 +O 3.76327347 4.40437098 18.34034548 +C 5.96945704 4.76359989 17.20925622 +C 4.67802813 4.89841388 17.7908935 +H 6.62339056 5.60229421 17.44026752 +H 6.40289041 3.79961268 17.48971897 +H 4.37670966 6.33293061 17.42746228 +N -1.17801972 0.53781812 17.89703695 +C -0.04480129 0.12677696 17.216139 +H -1.1259674 1.38681363 18.43892293 +H -2.08125379 0.34998662 17.47918421 +H 0.85001332 0.61779127 17.60450956 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 164, +label = "CC=[Pt] + C[Pt] <=> CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48463e-09,'m^2/(molecule*s)'), n=0.769037, Ea=(221.665,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05171, dn = +|- 0.00649595, dEa = +|- 0.0409113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00277705 1.63766668 12.57847571 +Pt 2.82727732 1.63700251 12.58310708 +Pt 5.65536488 1.63311944 12.59417767 +Pt 1.40937271 4.0858662 12.58119327 +Pt 4.26627802 4.09866938 12.6458176 +Pt 7.04828115 4.10283855 12.63912528 +Pt 2.82666242 6.53704099 12.59733406 +Pt 5.65661736 6.52712143 12.62357919 +Pt 8.48769716 6.53611888 12.58959929 +Pt -0.04693617 0.03184551 14.90827439 +Pt 2.82149644 0.01757961 14.90578717 +Pt 5.63271406 -0.00788456 14.92213443 +Pt 1.40129443 2.45088812 14.92147176 +Pt 4.21336972 2.41730026 14.9227414 +Pt 7.07752114 2.42125136 14.90953192 +Pt 2.77522532 4.89648677 14.91985269 +Pt 5.63331292 4.86182572 15.10111942 +Pt 8.49943738 4.89248147 14.91647381 +C 5.97934783 4.32998813 18.11377215 +C 5.55571194 5.12153898 16.94391202 +H 5.09193642 4.09973711 18.7210506 +H 6.48870238 3.40470369 17.84365177 +H 6.63579225 4.94847134 18.74236455 +H 5.00267077 6.15918417 17.24981763 +C 0.08295758 -0.02461505 18.04820126 +H 0.99988363 0.27115053 18.54841032 +H -0.40520361 0.75684731 17.48142021 +H -0.5833451 -0.67637659 18.60466059 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 165, +label = "CC(C)[Pt] + ON=[Pt] <=> CC(C)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.96551e-12,'m^2/(molecule*s)'), n=0.624599, Ea=(83.8581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01202, dn = +|- 0.00153989, dEa = +|- 0.00969821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02971883 1.61829681 12.66181496 +Pt 2.82265021 1.62296931 12.57844214 +Pt 5.67180203 1.63839439 12.63185897 +Pt 1.40371567 4.08051827 12.57364963 +Pt 4.23833774 4.08243607 12.58470877 +Pt 7.06933178 4.04505377 12.63175196 +Pt 2.84034312 6.54357466 12.62988705 +Pt 5.63537614 6.54092628 12.63366778 +Pt 8.48081894 6.52853697 12.56455102 +Pt -0.04893991 0.00649046 15.0760098 +Pt 2.81309598 -0.0005813 14.93068063 +Pt 5.59549342 -0.02132644 14.88730977 +Pt 1.40218339 2.45897204 14.88217426 +Pt 4.20229078 2.44651406 14.89562416 +Pt 7.04001807 2.4683953 15.19557954 +Pt 2.79193385 4.87910987 14.90046045 +Pt 5.64136191 4.88310039 14.90783874 +Pt 8.46291224 4.91736893 14.90031048 +C 8.07853546 3.17144932 17.97341236 +C 5.82554411 2.00094483 17.95675325 +C 7.1126674 2.29625864 17.21295053 +H 8.16143207 2.82974132 19.01209188 +H 7.69477833 4.20010602 17.99183907 +H 9.07447378 3.19726659 17.52807181 +H 5.26781088 1.17101902 17.52011041 +H 6.03424121 1.77614589 19.00925335 +H 5.18175518 2.88999202 17.92545937 +H 7.69714812 1.09654602 17.26064313 +O 1.0338674 0.17986917 17.73362923 +N -0.14952003 0.04322431 17.06868545 +H 1.76877988 0.20171647 17.05326991 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 166, +label = "C=C(C)[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.55219e-17,'m^2/(molecule*s)'), n=2.52585, Ea=(17.0521,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03257, dn = +|- 0.00412982, dEa = +|- 0.0260095 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0069486 1.5979549 12.62655589 +Pt 2.82190894 1.65330574 12.55857854 +Pt 5.66036105 1.62074609 12.58807652 +Pt 1.37764701 4.10498091 12.63498586 +Pt 4.25916642 4.09656542 12.63170666 +Pt 7.07796816 4.07551789 12.61774729 +Pt 2.85877868 6.54205698 12.65275095 +Pt 5.65422052 6.51965696 12.62186734 +Pt 8.50546191 6.51628105 12.60053091 +Pt 0.0187462 -0.05403233 15.15608609 +Pt 2.84321055 0.03977424 14.81891367 +Pt 5.65673555 -0.021679 14.92976379 +Pt 1.41030273 2.45163906 14.92517606 +Pt 4.22954902 2.41798093 14.90433405 +Pt 7.08470022 2.38952731 14.89204256 +Pt 2.78453926 4.872396 14.92843627 +Pt 5.6413608 4.83863721 15.0285308 +Pt 8.43466316 4.90938646 15.14384222 +C 5.44101524 4.09611307 17.99562716 +C 7.59207114 5.19472869 17.07654714 +C 6.13575329 4.93771056 16.95564416 +H 5.83069248 3.07403822 17.9164183 +H 4.36210364 4.05064788 17.84408878 +H 5.66107093 4.46486768 19.00388049 +H 8.07898043 4.48481228 17.75323115 +H 7.84794406 6.2221256 17.3516281 +O 0.77979031 0.86241179 17.87888735 +C 0.34451974 -0.21858123 17.15923484 +H -0.46846932 -0.70549018 17.70757556 +H 1.21011812 -1.1129621 17.15812449 +H 1.31619897 1.43657614 17.29236536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 167, +label = "CC[Pt] + [Pt]C=N <=> N=C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79685e-10,'m^2/(molecule*s)'), n=0.665643, Ea=(172.485,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07054, dn = +|- 0.00878144, dEa = +|- 0.0553053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {12,S} +10 *4 C u0 p0 c0 {9,D} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 N u0 p1 c0 {11,D} {12,S} +11 *4 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02231206 1.62629213 12.62804032 +Pt 2.80008289 1.65141152 12.60273625 +Pt 5.62674952 1.63165461 12.62469677 +Pt 1.39953319 4.10643208 12.61375818 +Pt 4.21499937 4.10196004 12.5944827 +Pt 7.05772283 4.09435432 12.56673996 +Pt 2.80567996 6.5519135 12.60715997 +Pt 5.63405486 6.55590325 12.60056318 +Pt 8.47501423 6.56927633 12.62458518 +Pt -0.06284202 0.026151 15.02881083 +Pt 2.73210098 0.02704597 14.93441983 +Pt 5.50723526 0.07292335 15.0025073 +Pt 1.35368243 2.49259877 14.93553906 +Pt 4.16557432 2.51277677 14.92921487 +Pt 7.02374366 2.50576862 14.90986699 +Pt 2.79496547 4.93555481 15.00225048 +Pt 5.63507553 4.91199348 14.90298975 +Pt 8.42083563 4.92018017 14.91456377 +C 5.91922793 6.32854212 18.87746147 +C 5.24993178 5.06500465 18.52735901 +H 5.24275318 7.05549234 19.33330865 +H 6.41173049 6.78196055 18.0084952 +H 6.72210708 6.14105811 19.61497423 +H 4.40041263 4.70363206 19.09518084 +H 5.72379875 4.36227747 17.85232979 +N 2.06282423 7.00573988 16.88043492 +C 3.22192019 6.44179219 16.57136777 +H 3.84798217 5.93450138 17.35412541 +H 1.5277085 6.68383494 17.68459893 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 168, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.190845,'m^2/(molecule*s)'), n=-1.69684, Ea=(-11.1282,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00613, dn = +|- 0.000786916, dEa = +|- 0.00495598 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03375413 1.59646906 12.71711183 +Pt 2.82132275 1.60779984 12.55389967 +Pt 5.70479245 1.6188386 12.62210469 +Pt 1.46329586 4.07779997 12.58973429 +Pt 4.27194698 4.07984349 12.60470163 +Pt 7.10974729 4.06012289 12.61505116 +Pt 2.87783397 6.50412715 12.67026507 +Pt 5.64948473 6.50719629 12.67329659 +Pt 8.52186373 6.53922178 12.55925446 +Pt 0.06263811 -0.02094272 15.28358107 +Pt 2.8921332 -0.03259695 14.88476634 +Pt 5.72569943 -0.06215038 14.91579369 +Pt 1.46031413 2.40909065 14.88738284 +Pt 4.24699856 2.32897398 14.85875559 +Pt 7.15159972 2.43488938 15.20014217 +Pt 2.86170118 4.8739744 15.15419522 +Pt 5.8002019 4.91672863 15.03332603 +Pt 8.62816523 4.91226717 14.84860694 +C 5.05893557 3.65050783 17.35509259 +C 6.44655749 3.80998473 16.70729122 +C 4.28582716 3.87450985 16.07627713 +H 4.84950239 2.68530756 17.82990481 +H 4.90541259 4.44617243 18.09276411 +H 7.20826896 4.29223449 17.31529275 +O 9.86279297 0.21422065 17.78164248 +C 7.5641418 -0.33948291 18.15131214 +C 8.78258588 -0.02105117 17.2902637 +H 7.04343314 -1.22016297 17.77527704 +H 7.88854625 -0.47678437 19.18512273 +H 6.86032854 0.49297398 18.09101359 +H 7.16295081 2.33263325 16.80088567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 169, +label = "[Pt]=CCC#[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75491e-11,'m^2/(molecule*s)'), n=0.659974, Ea=(132.585,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01623, dn = +|- 0.00207441, dEa = +|- 0.0130645 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *1 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01490714 1.64212603 12.57052392 +Pt 2.85904118 1.65148208 12.62386005 +Pt 5.66238065 1.66713346 12.63929892 +Pt 1.39967163 4.11400536 12.62172267 +Pt 4.21102438 4.10508909 12.63604743 +Pt 7.04867766 4.07016701 12.65185523 +Pt 2.80173376 6.53124509 12.6238883 +Pt 5.65945718 6.50643718 12.62583848 +Pt 8.47321066 6.54353516 12.58589208 +Pt -0.02271736 0.02959401 14.87228302 +Pt 2.76959941 0.03709837 14.93500725 +Pt 5.55591181 0.05435033 14.89971769 +Pt 1.39236233 2.46042414 14.86678699 +Pt 4.16853354 2.50890714 15.08346018 +Pt 7.1014483 2.44069824 15.03011942 +Pt 2.66412248 5.00022998 15.07184905 +Pt 5.54403361 4.95958892 15.08091835 +Pt 8.38872447 4.97282862 14.92996654 +C 5.92150805 3.17505784 17.58451747 +C 7.10268375 2.56362829 16.91321884 +C 4.96209135 3.67708907 16.52059234 +H 5.44334508 2.41832675 18.23085681 +H 6.24514042 3.98932157 18.25371543 +H 7.90919214 2.19556239 17.55024197 +C 2.8969519 5.97943795 17.99437935 +C 2.76428785 4.8191769 17.05235953 +H 3.07960268 5.64646142 19.02240565 +H 1.94787584 6.53283609 17.97473217 +H 3.67870958 6.67459102 17.68013807 +H 2.2211324 3.95477977 17.4459202 +H 3.99267265 4.20677697 17.11064208 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 170, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.72683e-18,'m^2/(molecule*s)'), n=2.07739, Ea=(127.773,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00197, dn = +|- 0.000253744, dEa = +|- 0.00159807 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02138818 1.63482419 12.65350433 +Pt 2.82166366 1.63307807 12.5810827 +Pt 5.67797501 1.64411478 12.63547103 +Pt 1.4093095 4.08287888 12.59004795 +Pt 4.23957139 4.08687249 12.58958388 +Pt 7.07179156 4.0652425 12.62616104 +Pt 2.83540924 6.54020997 12.6101666 +Pt 5.64402916 6.54526529 12.59786203 +Pt 8.48733655 6.53770508 12.57646906 +Pt -0.01609558 -0.00958749 15.03409485 +Pt 2.81393641 -0.00303204 14.90484589 +Pt 5.63768996 -0.01662329 14.90128761 +Pt 1.41451295 2.45002731 14.93245553 +Pt 4.21348951 2.44578433 14.8986573 +Pt 7.05277866 2.44477758 15.14720183 +Pt 2.81353872 4.89581964 14.92552394 +Pt 5.64140713 4.91020913 14.90127463 +Pt 8.48590815 4.91104087 14.90281627 +O 8.38931918 1.65897542 17.71857047 +C 5.94944834 2.24070146 18.02285295 +C 7.1526078 2.55564488 17.17416309 +H 5.46342604 1.30422864 17.76235639 +H 5.2367675 3.05502322 17.86675831 +H 6.22805642 2.22730723 19.08221384 +H 7.58189538 3.52323829 17.44160845 +H 9.1536216 1.96992174 17.1495532 +O 3.05843604 6.97335587 17.91690565 +O 5.37313373 7.01651337 17.85801759 +C 4.28022696 7.44990739 17.59639449 +H 3.08810276 6.00568008 17.79910368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 171, +label = "CC(O)[Pt] + C=C=C[Pt] <=> CC(O)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.6567e-17,'m^2/(molecule*s)'), n=2.5755, Ea=(16.9595,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02979, dn = +|- 0.00378202, dEa = +|- 0.023819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 9.919e-05 1.6262953 12.66877666 +Pt 2.83751045 1.63710122 12.58121363 +Pt 5.6896836 1.66565726 12.60696327 +Pt 1.42183795 4.08886421 12.63178732 +Pt 4.24849873 4.10355589 12.61103791 +Pt 7.13712085 4.06332867 12.71409883 +Pt 2.84112861 6.54318691 12.57172487 +Pt 5.64214968 6.55198211 12.62977755 +Pt 8.47248401 6.51901226 12.58648556 +Pt 0.03616404 -0.01542352 15.06764202 +Pt 2.83768902 0.02183051 14.91109053 +Pt 5.63945286 0.02724006 14.83395394 +Pt 1.45316149 2.44811717 14.92570517 +Pt 4.26540627 2.46336381 14.89004442 +Pt 7.11320433 2.48925911 15.2214528 +Pt 2.87789176 4.90794902 14.98094291 +Pt 5.7205138 4.90427957 14.92396339 +Pt 8.51424065 4.93078834 15.17389276 +O 8.34680458 2.46508002 17.8830688 +C 5.99654654 2.47875343 18.11323475 +C 7.18201985 2.12632423 17.2455763 +H 5.08497625 2.00740702 17.7464566 +H 5.8548803 3.56467193 18.08663759 +H 6.1885901 2.17710631 19.14789231 +H 7.21640927 0.83419253 17.15866061 +H 9.09177315 2.33120062 17.25379006 +C 5.14717241 -1.78420825 17.0201416 +C 6.30976324 -1.10690846 16.41557622 +C 7.53561349 -0.47185583 16.81045354 +H 5.3769264 -2.65690914 17.63025359 +H 4.43456706 -1.11745115 17.51079021 +H 8.10765415 -0.78731938 17.688726 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 172, +label = "C=CC[Pt] + N#[Pt] <=> C=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83328e-13,'m^2/(molecule*s)'), n=1.73898, Ea=(172.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03773, dn = +|- 0.00477153, dEa = +|- 0.030051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04203938 1.64190081 12.6592822 +Pt 2.79178077 1.64080255 12.5979452 +Pt 5.65990643 1.64478796 12.62462917 +Pt 1.39346957 4.0705135 12.61025225 +Pt 4.22476259 4.08627815 12.57705263 +Pt 7.05526067 4.06446665 12.62776756 +Pt 2.82363057 6.53913009 12.60802302 +Pt 5.62637476 6.54395311 12.59928926 +Pt 8.47276178 6.53475973 12.56051541 +Pt -0.05334467 -0.09392071 15.02231894 +Pt 2.81406352 -0.02344884 14.90160211 +Pt 5.58633408 -0.02933004 14.89274523 +Pt 1.43855952 2.49392674 15.02573629 +Pt 4.18320069 2.44907727 14.88553778 +Pt 6.90816242 2.51479054 15.20543713 +Pt 2.77579811 4.90017501 14.91690274 +Pt 5.6067818 4.90956692 14.89957412 +Pt 8.44651321 4.93164148 14.90935024 +C 5.77740613 1.85052885 17.98040191 +C 6.74066515 2.62462123 17.26159057 +C 5.19448702 2.25598678 19.13820557 +H 5.51235358 0.87466014 17.57885629 +H 7.02337484 3.59590166 17.66925168 +H 8.03255207 1.85853294 17.14196375 +H 4.4915719 1.61881549 19.66049231 +H 5.40498249 3.2273799 19.57092523 +N 8.58656343 1.54476414 16.13730648 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 173, +label = "C=CC[Pt] + O=C(O)O[Pt] <=> C=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.52977e-17,'m^2/(molecule*s)'), n=1.76474, Ea=(98.3858,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03191, dn = +|- 0.00404753, dEa = +|- 0.0254913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02466698 1.66150358 12.64578302 +Pt 2.82690288 1.65801935 12.57633812 +Pt 5.67105459 1.66556341 12.61002282 +Pt 1.41162971 4.1121788 12.57961182 +Pt 4.24634613 4.11258396 12.5837323 +Pt 7.07840546 4.08195396 12.63752151 +Pt 2.83915151 6.56731961 12.59987172 +Pt 5.6476272 6.57289073 12.60263641 +Pt 8.48756468 6.5570092 12.56967269 +Pt 0.02533901 0.04150515 14.96229852 +Pt 2.86170711 0.06671396 14.90306923 +Pt 5.65223225 0.0517805 14.88262061 +Pt 1.43329746 2.52699103 14.89232791 +Pt 4.23246348 2.51553741 14.89540286 +Pt 7.06138029 2.56313394 15.11648731 +Pt 2.82827133 4.95244032 14.90722151 +Pt 5.66362436 4.9721499 14.9076805 +Pt 8.5116964 4.98826372 14.91470583 +C 5.72336553 2.37159525 17.86129972 +C 6.95872377 2.61112311 17.15755272 +C 5.32746285 3.08595348 18.94805936 +H 5.10592217 1.53617973 17.53928691 +H 7.56238048 3.41652143 17.58480098 +H 7.70731425 1.45003177 17.2174466 +H 4.41375012 2.83665442 19.47551473 +H 5.9107625 3.92025175 19.32247519 +O 1.66100148 -0.67212191 18.11737175 +O -0.15285706 0.39377029 17.25584305 +O 0.95500796 1.25598539 19.04096463 +C 0.82972001 0.39875498 18.19588347 +H 1.43628097 -1.20941403 17.33184954 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 174, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47354e-14,'m^2/(molecule*s)'), n=1.60404, Ea=(151.458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02138, dn = +|- 0.00272503, dEa = +|- 0.0171622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00884107 1.62722381 12.6948626 +Pt 2.83772816 1.62286908 12.59094278 +Pt 5.70008515 1.65769238 12.62577951 +Pt 1.41102851 4.1223056 12.59736041 +Pt 4.22969001 4.09173393 12.56063473 +Pt 7.11560367 4.07835582 12.58668799 +Pt 2.87265584 6.57387584 12.64549544 +Pt 5.66808368 6.56060748 12.61450504 +Pt 8.51148307 6.5665892 12.65544927 +Pt 0.09744385 -0.01807464 15.24493832 +Pt 2.88342379 0.07491095 15.07651406 +Pt 5.74725101 0.06120013 14.94653588 +Pt 1.46700761 2.52411982 14.88247835 +Pt 4.25617955 2.45973252 14.89405874 +Pt 7.15098618 2.46735128 15.18996185 +Pt 2.84240726 4.93598969 14.91857577 +Pt 5.62690623 4.84504349 14.80058578 +Pt 8.56374201 4.99982609 15.05627672 +O 6.57229959 4.40871344 18.56785466 +C 6.66660946 4.80087579 17.44860121 +C 7.03622726 4.2831182 16.12975536 +H 6.24871886 6.05968641 17.14188603 +O 5.79605501 8.00324258 17.74557127 +C 5.83308483 7.2644162 16.62807255 +H 5.15122642 8.73157222 17.6512899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 175, +label = "O=CC[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.43853e-14,'m^2/(molecule*s)'), n=1.48088, Ea=(66.8201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01384, dn = +|- 0.00177143, dEa = +|- 0.0111564 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00702743 1.63560323 12.60086967 +Pt 2.82643012 1.63420387 12.60135848 +Pt 5.66471324 1.64293138 12.58118367 +Pt 1.41393542 4.09601735 12.58189452 +Pt 4.26220874 4.11076146 12.614188 +Pt 7.0630082 4.11383739 12.61872129 +Pt 2.86071215 6.56808195 12.6324882 +Pt 5.66954226 6.52822466 12.65589196 +Pt 8.47912645 6.56089267 12.61467548 +Pt -0.02604401 0.04540165 15.01740528 +Pt 2.86896417 0.03293046 15.04297165 +Pt 5.64890291 0.01963552 14.91841594 +Pt 1.41353951 2.50580423 14.95062391 +Pt 4.25249825 2.47589914 14.88007838 +Pt 7.07044132 2.48014511 14.88234993 +Pt 2.81074254 4.91866688 14.89509596 +Pt 5.66545883 4.88236593 15.11771613 +Pt 8.51095623 4.92680177 14.91469469 +O 3.56717761 5.09515734 18.3060541 +C 5.73771854 4.66938099 17.23061158 +C 4.59591927 5.40547012 17.78832515 +H 6.6837102 5.11821321 17.53319424 +H 5.66728935 3.61977435 17.52009716 +H 4.76114015 6.63816054 17.55338178 +O 2.90419919 0.68954856 17.86558173 +C 0.71857992 0.47594571 16.81719497 +C 2.20872063 0.50441257 16.89378373 +H 0.19069397 1.1315207 17.51676857 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 176, +label = "NC[Pt] + C=C=[Pt] <=> NC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07493e-14,'m^2/(molecule*s)'), n=1.73492, Ea=(115.703,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01903, dn = +|- 0.00242827, dEa = +|- 0.0152932 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01353695 1.63044106 12.60719524 +Pt 2.84300369 1.64413972 12.58785149 +Pt 5.66743271 1.62093432 12.63037601 +Pt 1.43759457 4.09468763 12.60676785 +Pt 4.26579267 4.09731332 12.63088228 +Pt 7.0586855 4.10922082 12.62094783 +Pt 2.83667325 6.54676064 12.59879564 +Pt 5.67265876 6.53542448 12.62865419 +Pt 8.51753712 6.55922336 12.62463534 +Pt 0.01383676 0.05016516 14.97823933 +Pt 2.83904989 0.02118294 14.90824425 +Pt 5.62000709 0.04481176 15.08964747 +Pt 1.43290905 2.46346516 14.92369768 +Pt 4.25423303 2.4684257 14.92140444 +Pt 7.10993589 2.4755079 14.91443089 +Pt 2.81617748 4.89462594 14.98034928 +Pt 5.73304187 4.888738 15.12583919 +Pt 8.50712829 4.89488391 14.90696658 +N 6.34319907 5.68083564 17.92587064 +C 5.39511064 5.06145189 17.1523785 +H 5.00163389 4.15814208 17.62666844 +H 4.30765733 5.75464749 17.02809436 +H 6.78933154 6.51779339 17.57232195 +H 6.33042253 5.56538455 18.92969999 +C 2.12552143 6.95419398 17.05908816 +C 3.21645204 6.33208731 16.33207428 +H 2.34717018 7.87953637 17.58984258 +H 1.44392721 6.28907222 17.58930567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 177, +label = "[Pt]C=CC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.83413e-14,'m^2/(molecule*s)'), n=1.57269, Ea=(139.325,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00149964, dEa = +|- 0.00944472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02018167 1.63476335 12.61938545 +Pt 2.83104928 1.60952752 12.59497902 +Pt 5.67521415 1.65205378 12.63049552 +Pt 1.43731476 4.08215491 12.57385969 +Pt 4.27910735 4.07782623 12.63061799 +Pt 7.08977884 4.0854458 12.6319266 +Pt 2.84787058 6.53453441 12.57107065 +Pt 5.69514971 6.51062051 12.6802254 +Pt 8.49123077 6.55144416 12.61803157 +Pt 0.02692209 -0.01114924 14.92335938 +Pt 2.84519293 -0.05234005 15.13486111 +Pt 5.73542371 -0.00999922 14.8906616 +Pt 1.4279299 2.43795251 14.88253636 +Pt 4.21754173 2.4206535 14.93428666 +Pt 7.17170501 2.49344366 15.10435345 +Pt 2.88664823 4.92502389 14.90527327 +Pt 5.75459272 4.87358784 15.14255883 +Pt 8.6127756 4.92524726 14.88410844 +C 5.4846738 2.93811626 17.51025937 +C 6.45831092 3.66534251 16.70183371 +C 4.46274537 2.37664397 16.82093543 +H 5.61648974 2.83685457 18.58589999 +H 7.25719893 4.1341923 17.28139113 +N 1.84300596 0.08617833 17.9833058 +C 3.00466112 0.10382408 17.24136904 +H 3.72840582 -0.61825245 17.62567748 +H 3.54422605 1.18654603 17.2434684 +H 1.04597995 0.59679649 17.62526068 +H 1.60077604 -0.75780112 18.48383152 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 178, +label = "O=CC[Pt] + [Pt]C=N <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96545e-10,'m^2/(molecule*s)'), n=0.672003, Ea=(181.832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02614, dn = +|- 0.00332405, dEa = +|- 0.0209348 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00966223 1.63505162 12.577772 +Pt 2.81730079 1.61388497 12.60636726 +Pt 5.65033978 1.62973953 12.58930683 +Pt 1.41038157 4.08751897 12.57103205 +Pt 4.25902503 4.09895174 12.62863993 +Pt 7.05223908 4.09342733 12.62017112 +Pt 2.81621604 6.53861887 12.58636651 +Pt 5.65784423 6.52043408 12.65562461 +Pt 8.46853279 6.54699074 12.61046434 +Pt -0.04444341 0.02203187 14.90066698 +Pt 2.79681259 0.01465 15.05937422 +Pt 5.63307717 0.00016512 14.92313696 +Pt 1.38710365 2.46116825 14.91081815 +Pt 4.21032628 2.43652641 14.89505083 +Pt 7.06503822 2.43665687 14.90202293 +Pt 2.78858906 4.90193818 14.90660226 +Pt 5.6447737 4.91474785 15.10796458 +Pt 8.49632256 4.89133592 14.88950134 +O 4.40252198 3.90758335 18.66356111 +C 5.79244348 4.89651236 17.06519694 +C 4.5592692 4.8470053 17.89104821 +H 6.6503524 4.37742796 17.50137908 +H 6.39931705 6.29139383 17.25750305 +H 3.79685099 5.63448366 17.7552623 +N 3.91844448 -0.01224802 17.76810211 +C 2.70454209 0.01153113 17.35229132 +H 1.95808837 0.78074896 17.58841434 +H 4.23092998 0.85829049 18.20837381 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 179, +label = "CN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38322e-09,'m^2/(molecule*s)'), n=0.827066, Ea=(136.608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02739, dn = +|- 0.00348088, dEa = +|- 0.0219225 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02006225 1.64758858 12.64054471 +Pt 2.84988475 1.60819406 12.61396524 +Pt 5.695592 1.66990984 12.66541167 +Pt 1.41134565 4.09215319 12.55708181 +Pt 4.24445813 4.09171259 12.59331627 +Pt 7.06409428 4.09512096 12.60887927 +Pt 2.83913064 6.57277383 12.61552945 +Pt 5.65100133 6.57390927 12.59856987 +Pt 8.5018527 6.53071384 12.65709951 +Pt -0.11872537 0.11746908 15.07689054 +Pt 2.82514108 0.03344985 15.07809668 +Pt 5.62713465 0.06174188 14.94636489 +Pt 1.45124961 2.46381139 14.87719821 +Pt 4.1843578 2.48007461 14.9376741 +Pt 6.93869458 2.52133989 15.14846937 +Pt 2.78429261 4.93778786 14.89292567 +Pt 5.51064828 4.96860261 14.90155531 +Pt 8.5416149 4.94398859 14.92714471 +N 7.87797185 3.76703347 16.39816393 +C 7.47183741 4.31206912 17.59710159 +H 8.28462073 4.79412381 18.14931245 +H 6.86215079 3.64667409 18.21461209 +H 6.73875411 5.28895583 17.2902547 +O 4.48181525 7.37630574 18.02974994 +C 4.8944682 7.03756245 16.95998008 +C 5.97947032 6.27045648 16.37692516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 180, +label = "[Pt]C=CC=[Pt] + O=C(O)O[Pt] <=> [Pt]C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46766e-13,'m^2/(molecule*s)'), n=1.64275, Ea=(91.9985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.028, dn = +|- 0.00355781, dEa = +|- 0.022407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01865661 1.63547317 12.60918877 +Pt 2.84957429 1.63610422 12.60868078 +Pt 5.66407497 1.61332276 12.62408178 +Pt 1.41469172 4.06911381 12.58518968 +Pt 4.26753166 4.04847564 12.64453002 +Pt 7.06243959 4.05260714 12.65054488 +Pt 2.83921384 6.50950536 12.57762694 +Pt 5.66372872 6.50716603 12.58369853 +Pt 8.49020305 6.51151961 12.58035742 +Pt 0.00074907 -0.00085959 14.88889305 +Pt 2.83089799 -0.00276283 14.88739807 +Pt 5.66829329 -0.15228975 14.86439472 +Pt 1.41675276 2.4096686 14.92253896 +Pt 4.26848903 2.38626694 15.08813336 +Pt 7.05705993 2.40275748 15.09205999 +Pt 2.83887255 4.81831591 14.89974554 +Pt 5.66102968 4.99345367 15.04907175 +Pt 8.49128336 4.82251438 14.91202591 +C 5.6225948 3.56477852 17.50489009 +C 5.66047339 2.46347718 16.58541867 +C 5.62447688 4.83812114 17.01958688 +H 5.60442158 3.35705811 18.57606186 +H 5.62088958 5.72268492 17.65016541 +H 5.70765182 1.14290497 17.15493479 +O 4.25848633 0.52210374 18.96307703 +O 5.76050787 0.01054862 17.39866243 +O 4.40953385 -1.62337853 18.18894349 +C 4.79003709 -0.46649208 18.17164118 +H 3.55827914 0.10711567 19.49126879 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 181, +label = "CCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32639e-17,'m^2/(molecule*s)'), n=1.70545, Ea=(22.1077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02753, dn = +|- 0.00349927, dEa = +|- 0.0220383 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02064995 1.63615647 12.60907071 +Pt 2.82791998 1.62648019 12.56827415 +Pt 5.67442935 1.64388007 12.62010942 +Pt 1.39823108 4.08716998 12.60481374 +Pt 4.24200623 4.08237939 12.57385456 +Pt 7.08994943 4.08070995 12.66038072 +Pt 2.81919307 6.53661318 12.58310853 +Pt 5.65359454 6.53583512 12.57746779 +Pt 8.4803926 6.51272213 12.6184592 +Pt -0.03013054 -0.01474832 14.90326582 +Pt 2.78074283 0.01976405 14.91393937 +Pt 5.61827032 -0.00612294 14.89852108 +Pt 1.40477083 2.44195612 14.87729083 +Pt 4.18641942 2.45487958 14.90334951 +Pt 7.00116759 2.42491863 15.01048184 +Pt 2.81914331 4.90408468 14.89429344 +Pt 5.61185201 4.91996673 14.89313571 +Pt 8.47676189 4.94161632 15.06159678 +O 7.30809803 2.62602303 17.12170713 +C 6.43129373 2.15008813 18.17742318 +C 5.2252671 3.03864266 18.43875728 +H 6.12801328 1.13731417 17.89787175 +H 7.06049855 2.07022009 19.07182825 +H 5.52599591 4.03915895 18.76004715 +H 4.60514781 3.13515538 17.54112705 +H 4.61168036 2.59234872 19.22596091 +O 8.48689405 6.33827244 18.93806664 +C 8.60266701 4.86035094 17.08920407 +C 8.00312802 5.94176506 17.87977915 +H 9.59510068 4.58552075 17.45944973 +H 7.81449054 3.7020533 17.24051525 +H 7.05327046 6.37836352 17.49825352 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 182, +label = "[Pt]=CCC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25641e-13,'m^2/(molecule*s)'), n=1.49113, Ea=(133.329,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00943, dn = +|- 0.00120978, dEa = +|- 0.00761916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *1 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03531216 1.6538661 12.6003893 +Pt 2.85238662 1.66370032 12.60618645 +Pt 5.65184119 1.69884119 12.6457634 +Pt 1.42378246 4.11034162 12.59253832 +Pt 4.23975033 4.13574972 12.68024548 +Pt 7.03912105 4.11369732 12.61379192 +Pt 2.82297974 6.55458469 12.617995 +Pt 5.65444241 6.51762775 12.65305477 +Pt 8.49285196 6.58399816 12.5597132 +Pt 0.01146409 0.02941534 14.92784777 +Pt 2.79380382 0.02739647 14.91065805 +Pt 5.62625048 0.11072466 14.89142567 +Pt 1.39843711 2.46345628 14.88121457 +Pt 4.12642188 2.47578998 15.04083601 +Pt 7.19355855 2.4876071 15.06262188 +Pt 2.69217214 5.05213758 15.04357683 +Pt 5.68797047 4.89540545 15.39334017 +Pt 8.48270109 5.00455955 14.80273468 +C 5.71226508 3.15565795 17.61551881 +C 6.87241662 3.5774338 16.70724165 +C 4.72246563 3.49858544 16.55186687 +H 5.70708536 2.10620122 17.92822839 +H 5.64546969 3.80612605 18.49525674 +H 7.69257228 4.08616596 17.21509977 +O 2.86660049 6.11488217 17.81048584 +C 2.65488798 4.96477405 17.09489807 +H 1.82396167 4.41082382 17.54145433 +H 3.58876594 4.21456833 17.20709587 +H 3.4496576 6.70553377 17.28704285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 183, +label = "NN[Pt] + 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.9352e-19,'m^2/(molecule*s)'), n=2.30976, Ea=(-31.7017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03664, dn = +|- 0.00463565, dEa = +|- 0.0291952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *2 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} {12,vdW} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00151476 1.6112819 12.61930126 +Pt 2.82946562 1.63645921 12.5788234 +Pt 5.6637387 1.63460397 12.5900718 +Pt 1.41172207 4.08494528 12.56701142 +Pt 4.2619505 4.09666033 12.6256417 +Pt 7.06438579 4.09726436 12.61685044 +Pt 2.83980046 6.54328792 12.61875795 +Pt 5.64797977 6.53601578 12.65256437 +Pt 8.4899117 6.53785741 12.58072151 +Pt -0.02972358 0.03211054 15.03817638 +Pt 2.85019799 0.01704532 14.90650552 +Pt 5.63513736 0.00291579 14.91358714 +Pt 1.42828161 2.4727692 14.91201548 +Pt 4.23795658 2.44158815 14.90844076 +Pt 7.07684542 2.46126866 14.90495755 +Pt 2.80148715 4.89301902 14.89937384 +Pt 5.6840507 4.88571994 15.03782248 +Pt 8.51273174 4.90822603 14.91706977 +N 5.08122592 4.00641641 17.91267292 +N 5.63349828 5.0513279 17.13998899 +H 4.13334163 3.83161794 17.58245489 +H 5.6191993 3.14736408 17.79831667 +H 6.60357449 5.15616589 17.43779642 +O 0.45950634 0.99241244 17.85944133 +N 0.00638803 -0.15218416 17.1124676 +H -0.95477664 -0.25096216 17.44569604 +H 0.72230435 -1.21990554 17.27377019 +H 1.26332424 1.27198691 17.37786961 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 184, +label = "OCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.10048e-09,'m^2/(molecule*s)'), n=-0.325173, Ea=(144.362,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03222, dn = +|- 0.00408586, dEa = +|- 0.0257326 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01446182 1.61760706 12.63120847 +Pt 2.8180489 1.64081972 12.58729369 +Pt 5.65061916 1.64397989 12.5931897 +Pt 1.40227795 4.09472363 12.57452094 +Pt 4.24171781 4.10129466 12.60663947 +Pt 7.05988265 4.09894926 12.59985213 +Pt 2.83627185 6.56122003 12.6285416 +Pt 5.63720475 6.54542453 12.63839629 +Pt 8.48430462 6.54361987 12.57946691 +Pt -0.04024709 0.0415534 15.14567096 +Pt 2.81786156 0.01798874 14.90412312 +Pt 5.62279567 0.01582499 14.90895707 +Pt 1.38864384 2.49068881 14.89862728 +Pt 4.21373493 2.46171332 14.91140708 +Pt 7.04217307 2.48829698 14.91802145 +Pt 2.78739619 4.91940427 14.900843 +Pt 5.62369993 4.91623604 14.98930791 +Pt 8.46581464 4.92577065 14.9179505 +O 4.29755489 3.79223311 19.64977636 +C 4.39866031 3.9750119 18.2235808 +C 5.53912832 4.89575923 17.88728612 +H 3.42709851 4.37611691 17.92281453 +H 4.52229893 3.01569397 17.70012918 +H 5.79271953 5.62080566 18.65981943 +H 6.41546315 4.4668525 17.40891103 +H 5.10578225 3.36212541 19.96340418 +O 1.07894997 0.84122356 17.74675266 +C -1.09489903 0.01716741 18.07911787 +C 0.14646952 -0.02264026 17.21718551 +H -1.85852301 -0.67024895 17.71807237 +H -1.5054854 1.0316576 18.0772993 +H -0.82711498 -0.24060084 19.11062265 +H 0.60811767 -1.1335734 17.19423311 +H 1.87097259 0.84186973 17.16747949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 185, +label = "CC(C)[Pt] + O[Pt] <=> CC(C)=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92279e-19,'m^2/(molecule*s)'), n=2.695, Ea=(56.4303,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.024, dn = +|- 0.00305615, dEa = +|- 0.0192475 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02744633 1.64010556 12.65693744 +Pt 2.82845276 1.63597468 12.57426841 +Pt 5.67847986 1.64569036 12.61569346 +Pt 1.41472219 4.08927516 12.57532216 +Pt 4.24992977 4.09329104 12.58126332 +Pt 7.08103493 4.0550653 12.63704935 +Pt 2.83661385 6.54570763 12.59825313 +Pt 5.64270465 6.55373144 12.6185778 +Pt 8.48372154 6.53674548 12.56597791 +Pt 0.04920332 -0.01939543 14.96287594 +Pt 2.87121428 0.01794312 14.91062236 +Pt 5.65457703 0.00772244 14.87344949 +Pt 1.43707046 2.47913776 14.88839378 +Pt 4.23774709 2.46657137 14.8827005 +Pt 7.07026346 2.52688836 15.18891029 +Pt 2.83191668 4.90165144 14.90228104 +Pt 5.68310717 4.90680148 14.90544537 +Pt 8.51696127 4.94065232 14.90474154 +C 7.87736114 3.43119179 17.98727498 +C 5.71408792 2.15058897 17.89844235 +C 7.04328027 2.424568 17.23469183 +H 7.38836865 4.41655919 17.9847482 +H 8.88136367 3.54697408 17.57986212 +H 7.96532968 3.1215224 19.03739043 +H 5.86370397 1.97408276 18.97240682 +H 5.04888879 3.02297954 17.80915585 +H 5.19359979 1.289648 17.47691526 +H 7.7473257 1.22801933 17.16894785 +O -0.09441083 0.19806252 17.11507772 +H -0.6633916 -0.52386401 17.4361656 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 186, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07988e-07,'m^2/(molecule*s)'), n=0.526607, Ea=(87.4559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01075, dn = +|- 0.00137721, dEa = +|- 0.00867361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0074644 1.65496456 12.6332842 +Pt 2.81816952 1.63266022 12.52990823 +Pt 5.72505376 1.62840464 12.59424461 +Pt 1.46463584 4.12051103 12.6107514 +Pt 4.25999116 4.15459155 12.59040725 +Pt 7.10722293 4.1228271 12.63140522 +Pt 2.8097383 6.55024936 12.7964428 +Pt 5.65698771 6.52611096 12.64755621 +Pt 8.53692473 6.57717392 12.61060643 +Pt 0.09500086 0.09357354 14.97673428 +Pt 2.89865595 0.06076032 14.89149997 +Pt 5.76996661 0.13227042 15.28961981 +Pt 1.48654552 2.50638267 14.90057407 +Pt 4.25642151 2.44063382 14.7023462 +Pt 7.23283747 2.54826298 15.05426184 +Pt 2.96446725 4.96572273 15.29919808 +Pt 5.87580336 5.01005265 15.1841309 +Pt 8.70899675 5.03215544 14.89165928 +C 5.25338912 3.35672097 17.21227659 +C 6.59816151 3.63712512 16.65785835 +C 4.39301876 3.82530655 16.10053589 +H 5.02679255 3.65192384 18.2409818 +H 5.18973996 1.98332961 17.2491244 +H 7.38104334 3.95100673 17.34740229 +O 4.41890316 0.01347076 17.90796159 +C 5.42926015 0.62002404 17.2292641 +H 6.32535536 0.63786842 17.86042211 +H 3.66424783 -0.12171284 17.29339253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 187, +label = "O=CC[Pt] + NN=[Pt] <=> NN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42702e-13,'m^2/(molecule*s)'), n=1.48389, Ea=(80.9039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02207, dn = +|- 0.00281307, dEa = +|- 0.0177167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01368139 1.61063443 12.61975677 +Pt 2.84012961 1.63334639 12.57854141 +Pt 5.67232479 1.63426801 12.58397472 +Pt 1.4241702 4.09080126 12.56797756 +Pt 4.27220405 4.09551759 12.62366225 +Pt 7.06848557 4.10484761 12.6124053 +Pt 2.85254846 6.54616951 12.61917668 +Pt 5.64898083 6.52873282 12.67813005 +Pt 8.49983689 6.5382358 12.57484977 +Pt 0.02842422 0.01335706 15.06751147 +Pt 2.87161753 0.00515346 14.89745138 +Pt 5.66205429 -0.00467561 14.90019998 +Pt 1.45488234 2.47624236 14.90112132 +Pt 4.26011859 2.42683501 14.90372601 +Pt 7.10187075 2.45889004 14.88258717 +Pt 2.83544174 4.88784942 14.89758356 +Pt 5.69191329 4.86685159 15.10569576 +Pt 8.53225038 4.90116314 14.90696404 +O 3.60945351 4.23067708 18.19275635 +C 5.81443026 4.82271786 17.21852793 +C 4.43510504 4.89308194 17.64779048 +H 6.36720903 5.72226422 17.49004297 +H 6.29460101 3.90922306 17.57778391 +H 3.98535665 6.31305162 17.43149461 +N 0.77832169 0.67186662 17.80034219 +N -0.21012045 0.04720842 17.09341176 +H 0.48370733 0.96277502 18.7291787 +H 1.30951058 1.36285206 17.2757167 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 188, +label = "CC(O)[Pt] + NC#[Pt] <=> CC(O)=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.53185e-14,'m^2/(molecule*s)'), n=1.5168, Ea=(121.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02478, dn = +|- 0.00315367, dEa = +|- 0.0198617 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03162232 1.63984187 12.64258251 +Pt 2.800105 1.64125915 12.59333562 +Pt 5.65485495 1.65079221 12.62531836 +Pt 1.40585487 4.04904221 12.64840002 +Pt 4.22696271 4.09064748 12.59723828 +Pt 7.05756144 4.07519193 12.62632499 +Pt 2.84704355 6.54784279 12.64373759 +Pt 5.63275161 6.54482547 12.59186754 +Pt 8.49997313 6.52802956 12.55037387 +Pt -0.03482079 0.01639453 15.08374358 +Pt 2.85369203 -0.03589367 14.8466472 +Pt 5.61651384 -0.00393986 14.90168602 +Pt 1.35140538 2.46558887 15.0771624 +Pt 4.15346949 2.46337307 14.91000207 +Pt 6.90698796 2.52118093 15.07468925 +Pt 2.78292953 4.91703545 14.94399962 +Pt 5.59416136 4.94598117 14.91584548 +Pt 8.46181405 4.92746599 14.91683549 +O 7.45205417 3.60603832 17.75676293 +C 6.17317871 1.64561278 17.98713222 +C 7.09019189 2.46839974 17.11282988 +H 5.18176818 2.11102446 17.97547701 +H 6.54358265 1.64423372 19.01734308 +H 6.08130818 0.62547431 17.61346316 +H 8.17062163 1.69872434 17.0057171 +H 7.92731713 4.19393598 17.11942855 +N 10.04740164 0.87304676 17.63396748 +C 9.29938078 1.20358576 16.54522613 +H 11.03630549 1.08429769 17.63210899 +H 9.75201285 0.10620862 18.22502136 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 189, +label = "[Pt]=CCC#[Pt] + N=C=[Pt] <=> [Pt]C=N + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11713e-07,'m^2/(molecule*s)'), n=0.578578, Ea=(153.989,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01522, dn = +|- 0.00194656, dEa = +|- 0.0122594 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05405853 1.60370522 12.76140723 +Pt 2.8145895 1.65255509 12.57936163 +Pt 5.67359564 1.65283541 12.64069346 +Pt 1.4315059 4.08604887 12.58749747 +Pt 4.25085288 4.10123529 12.5967773 +Pt 7.11525323 4.05811303 12.57947871 +Pt 2.84002427 6.54884692 12.6561893 +Pt 5.63380149 6.56899341 12.61979142 +Pt 8.49976552 6.56506456 12.57425222 +Pt -0.01677427 0.07729088 15.2896939 +Pt 2.82719408 0.04818483 14.88492277 +Pt 5.67094523 0.03623047 14.9444395 +Pt 1.37434794 2.47438731 14.93557339 +Pt 4.22384099 2.39358167 14.96242324 +Pt 7.03151798 2.54955236 15.32983407 +Pt 2.78306432 4.95306241 15.0283031 +Pt 5.81573376 4.96724729 14.84323038 +Pt 8.57798367 4.95823282 14.85880224 +C 5.01809891 4.22871942 17.21643137 +C 6.38353581 4.06189793 16.67428303 +C 4.23034059 4.07680257 15.99557769 +H 4.70038659 3.84648954 18.19267382 +H 4.79020175 5.62170189 17.36924235 +H 7.21928048 4.38370786 17.29611069 +N -0.05957378 0.2666044 18.24612191 +C 0.14061611 -0.40607231 17.23357763 +H 0.04494025 -0.08592866 19.19265559 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 190, +label = "[Pt]CCC=[Pt] + CC(=O)[Pt] <=> [Pt]CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.03969e-13,'m^2/(molecule*s)'), n=1.57629, Ea=(125.011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02069, dn = +|- 0.00263844, dEa = +|- 0.0166168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00144422 1.63615042 12.61639553 +Pt 2.85211521 1.62240194 12.61276324 +Pt 5.68219187 1.63591496 12.63731901 +Pt 1.42691902 4.08129855 12.58623979 +Pt 4.24862012 4.04521244 12.63549731 +Pt 7.08825381 4.07148814 12.611787 +Pt 2.81128108 6.5395828 12.63305871 +Pt 5.6601059 6.52747556 12.57004284 +Pt 8.50255318 6.54744472 12.61045412 +Pt 0.03567223 -0.0181186 14.912593 +Pt 2.77984247 -0.05359514 14.97184797 +Pt 5.7253535 -0.00175976 15.05341294 +Pt 1.46552711 2.44557369 14.89533738 +Pt 4.27972042 2.44993894 15.08691522 +Pt 7.19521421 2.50637895 15.06919979 +Pt 2.86239294 4.89611462 14.93052295 +Pt 5.67672283 4.91067656 14.90499071 +Pt 8.53559908 4.92167945 14.88823401 +C 5.89314644 1.72526193 17.64378211 +C 7.11328937 2.52957378 17.1623694 +C 5.08395388 1.25018207 16.45994338 +H 5.25401319 2.34324566 18.2885636 +H 6.20404255 0.84849748 18.22697436 +H 7.05467148 3.57584747 17.4559419 +H 8.0475686 2.09795555 17.51529498 +H 4.06239122 0.56599253 17.04459331 +O 3.46107612 -1.25145303 17.93787259 +C 2.10772349 0.75548905 18.24185988 +C 3.15235771 -0.13299911 17.61709047 +H 1.13636536 0.26412689 18.15162222 +H 2.35621722 0.85702953 19.30419781 +H 2.07761504 1.733945 17.76685243 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 191, +label = "C=CC[Pt] + CC=[Pt] <=> C=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60833e-11,'m^2/(molecule*s)'), n=0.492391, Ea=(74.4449,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01044, dn = +|- 0.00133762, dEa = +|- 0.00842433 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02655982 1.61598572 12.65774791 +Pt 2.82112843 1.62236963 12.57891421 +Pt 5.67116545 1.6330159 12.62792376 +Pt 1.40432379 4.07707052 12.57728599 +Pt 4.23956162 4.07591788 12.58867281 +Pt 7.06888779 4.0508456 12.62848689 +Pt 2.84088575 6.54025591 12.63028999 +Pt 5.62792016 6.54272592 12.63102341 +Pt 8.48019391 6.52678699 12.57088201 +Pt -0.02181179 -0.02847206 15.13896748 +Pt 2.8252043 -0.02288942 14.91494282 +Pt 5.61463468 -0.04219942 14.89358019 +Pt 1.41015626 2.44025434 14.88925522 +Pt 4.20840397 2.42796661 14.90212516 +Pt 7.04742995 2.43351822 15.12408197 +Pt 2.79900737 4.86692482 14.89833051 +Pt 5.64675318 4.88624167 14.90435376 +Pt 8.47975186 4.89436442 14.91395921 +C 5.91787529 2.13787194 17.93566416 +C 7.12511262 2.34777812 17.13708206 +C 5.60152273 2.89441162 19.00231902 +H 5.243438 1.34817005 17.61688927 +H 7.85123058 3.04098269 17.57163493 +H 7.7711601 1.23656901 17.23503509 +H 4.67833593 2.73606671 19.5472761 +H 6.24069722 3.70458157 19.33725927 +C -0.70869519 -0.84743142 18.04404064 +C -0.01976516 0.12351251 17.12481929 +H -0.72343959 -0.46924071 19.07289647 +H -1.72505696 -1.08734055 17.72809831 +H -0.13336837 -1.78181792 18.03368737 +H 0.91851936 0.52564929 17.5197332 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 192, +label = "[Pt]C=CC#[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.4743e-14,'m^2/(molecule*s)'), n=1.59266, Ea=(43.9614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02331, dn = +|- 0.00296936, dEa = +|- 0.0187009 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01919011 1.66114073 12.58657059 +Pt 2.82292668 1.69645309 12.59994878 +Pt 5.61662759 1.63669999 12.59180654 +Pt 1.35734173 4.13262122 12.65405384 +Pt 4.221764 4.13134045 12.62246894 +Pt 7.05094834 4.10972941 12.60461223 +Pt 2.77906106 6.56758907 12.63223767 +Pt 5.63417244 6.53251076 12.59565071 +Pt 8.48976641 6.55216766 12.68761533 +Pt -0.0495043 0.0394954 14.91191939 +Pt 2.76184799 0.10970063 14.86625726 +Pt 5.57259643 -0.03771315 15.08922941 +Pt 1.38835581 2.46554046 14.93336263 +Pt 4.18902826 2.50938554 15.02480092 +Pt 7.06384885 2.37126477 14.85963193 +Pt 2.75208197 4.91693207 14.93690743 +Pt 5.56691368 5.07276086 15.02438532 +Pt 8.40671759 4.80086038 15.11369446 +C 6.02491157 4.08079742 17.00698813 +C 7.08719427 4.96697648 16.63286584 +C 5.77054858 2.83690982 16.31049013 +H 5.42001474 4.33133517 17.87970506 +H 7.26458511 5.81099421 17.29906895 +O 6.69481054 0.00101193 17.74596953 +N 5.59824733 0.40118517 17.03991707 +H 5.57677916 1.69154916 17.01099359 +H 7.34869086 -0.39116319 17.10812986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 193, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.91306e-05,'m^2/(molecule*s)'), n=0.112237, Ea=(82.714,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0161, dn = +|- 0.00205834, dEa = +|- 0.0129634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02049217 1.65218972 12.63503311 +Pt 2.84702257 1.65296748 12.63575866 +Pt 5.65901311 1.64279247 12.61711 +Pt 1.41229221 4.08914458 12.5881796 +Pt 4.24518975 4.07550644 12.60989913 +Pt 7.07288285 4.07526827 12.60976522 +Pt 2.82672231 6.54228592 12.59493817 +Pt 5.65961559 6.54253117 12.57227887 +Pt 8.49183451 6.54113106 12.59353629 +Pt 0.01701279 -0.0307898 14.92744906 +Pt 2.80712256 -0.03061818 14.92421877 +Pt 5.65790946 -0.0468821 14.93052277 +Pt 1.41471025 2.44327607 14.91553834 +Pt 4.13935303 2.41881198 15.06393686 +Pt 7.18530451 2.41006264 15.05428559 +Pt 2.81859463 4.90597276 14.91592608 +Pt 5.65667296 4.95223898 14.9071178 +Pt 8.4969002 4.90446166 14.91533734 +N 5.66584129 2.37877072 16.27571044 +C 5.68158913 2.38594863 17.73202646 +H 6.29040023 1.55354733 18.09640559 +H 6.1221423 3.32384615 18.0861475 +H 4.66346027 2.29351246 18.1147994 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 194, +label = "CC(O)[Pt] + N=C=[Pt] <=> CC(O)=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.07217e-13,'m^2/(molecule*s)'), n=1.37196, Ea=(73.4482,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03321, dn = +|- 0.00420863, dEa = +|- 0.0265058 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {12,S} +11 *1 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02199785 1.62790286 12.64833072 +Pt 2.82396679 1.63104954 12.57674734 +Pt 5.67513913 1.64309106 12.6318673 +Pt 1.41148739 4.08818079 12.58334152 +Pt 4.24041014 4.08553026 12.59086758 +Pt 7.07194235 4.05994286 12.62695508 +Pt 2.84600793 6.54805471 12.6349003 +Pt 5.63457911 6.54683645 12.6220231 +Pt 8.48788674 6.53796086 12.5690541 +Pt 0.00717852 -0.04521224 15.09355142 +Pt 2.84062831 -0.01056192 14.90297462 +Pt 5.62576852 -0.01933672 14.89773013 +Pt 1.40280244 2.45521763 14.88680479 +Pt 4.20844479 2.44526375 14.9008468 +Pt 7.02915781 2.46340455 15.13754039 +Pt 2.80619936 4.87904252 14.9195953 +Pt 5.65884687 4.89017941 14.90991875 +Pt 8.48667562 4.90848004 14.90931706 +O 7.83091394 3.32689174 17.82623736 +C 5.93981203 1.93255196 17.99956893 +C 7.13713089 2.34827502 17.18057509 +H 5.52822926 0.9907429 17.63705388 +H 5.16447876 2.70155106 17.92327755 +H 6.23652378 1.82896645 19.0479763 +H 7.87759585 1.26581631 17.18686202 +H 8.51033655 3.69736916 17.22482125 +N 8.85890655 -0.37272637 18.13475611 +C 8.53228277 0.0986444 17.05197338 +H 9.38512824 -1.24244304 18.19900556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 195, +label = "CC(O)[Pt] + ON=[Pt] <=> CC(O)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.09746e-14,'m^2/(molecule*s)'), n=1.53063, Ea=(66.019,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02854, dn = +|- 0.00362596, dEa = +|- 0.0228362 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02416584 1.6295684 12.66139792 +Pt 2.82608216 1.63796746 12.58064947 +Pt 5.67179708 1.65049109 12.6301748 +Pt 1.40706867 4.09337844 12.57494921 +Pt 4.24080318 4.09479944 12.5877003 +Pt 7.07360857 4.06067183 12.6253585 +Pt 2.84301038 6.55659359 12.63224929 +Pt 5.64042166 6.55494544 12.62867039 +Pt 8.48646415 6.54143846 12.56652939 +Pt -0.04058654 0.02201416 15.07278268 +Pt 2.81865885 0.01867741 14.92621144 +Pt 5.60135935 0.00390321 14.89673803 +Pt 1.40149692 2.4832961 14.89221498 +Pt 4.20376731 2.46312013 14.9050715 +Pt 7.02396026 2.48215352 15.16700964 +Pt 2.79205219 4.89699195 14.90525687 +Pt 5.64651052 4.90288129 14.90278533 +Pt 8.46912104 4.93520999 14.90390776 +O 8.01492616 3.24137641 17.82326668 +C 5.90420321 2.21169026 18.06905438 +C 7.15346705 2.36033637 17.22886191 +H 5.27610828 3.10078561 17.95887818 +H 6.18383472 2.11151065 19.12301925 +H 5.33524058 1.3362201 17.75704944 +H 7.67875023 1.22868209 17.22755382 +H 8.77335543 3.40633537 17.22630934 +O 1.04828488 0.19907956 17.70256027 +N -0.11922783 0.05211344 17.04786798 +H 1.79769882 0.20803001 17.03026468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 196, +label = "CC(C)=[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.05409e-11,'m^2/(molecule*s)'), n=0.333328, Ea=(76.1223,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0077, dn = +|- 0.000988775, dEa = +|- 0.00622728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *3 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00599069 1.60477648 12.63255216 +Pt 2.82402654 1.63788606 12.57778755 +Pt 5.66009123 1.64097897 12.58302829 +Pt 1.4079599 4.08874303 12.5660922 +Pt 4.26088892 4.10290284 12.63091121 +Pt 7.04759997 4.11040031 12.62352299 +Pt 2.84281338 6.54870184 12.62240311 +Pt 5.63278412 6.52867986 12.68113235 +Pt 8.48721046 6.54447639 12.57325917 +Pt 0.00800999 0.02166783 15.11319565 +Pt 2.84755275 0.01093367 14.89186902 +Pt 5.63973797 0.00841908 14.89340256 +Pt 1.42307667 2.48643013 14.90352237 +Pt 4.23492231 2.45096393 14.89541051 +Pt 7.0600956 2.49191208 14.89595869 +Pt 2.8009676 4.89534496 14.89362995 +Pt 5.65573178 4.89558381 15.21521361 +Pt 8.494785 4.91368178 14.8960555 +C 6.87997433 5.2455973 17.99575602 +C 4.69624886 3.94591048 17.96730631 +C 5.55415093 5.0054393 17.29411272 +H 6.70454551 5.38405969 19.07105667 +H 7.41204024 6.11976019 17.61642286 +H 7.53824231 4.37864827 17.87574421 +H 5.17460455 2.96455443 17.87478263 +H 3.69589231 3.88630395 17.54081502 +H 4.59497305 4.1791675 19.03538427 +O -1.73986601 -0.93495615 18.38604013 +C 0.04282981 0.07511343 17.05144085 +C -1.18729406 0.03090431 17.88889546 +H 0.8670062 0.63788823 17.50772331 +H 0.69838828 -1.34544276 17.36434917 +H -1.57086265 1.06848116 18.04550505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 197, +label = "CC[Pt] + [Pt]C=N <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06254e-14,'m^2/(molecule*s)'), n=1.57542, Ea=(121.603,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01699, dn = +|- 0.00217039, dEa = +|- 0.0136691 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03309506 1.63256252 12.59913263 +Pt 2.86321238 1.64349094 12.58004916 +Pt 5.70305461 1.63231236 12.5818425 +Pt 1.44470734 4.05241108 12.62262137 +Pt 4.29649622 4.111532 12.6156835 +Pt 7.0838839 4.10614548 12.63845081 +Pt 2.87086771 6.55004323 12.61314992 +Pt 5.69326296 6.53691767 12.63319011 +Pt 8.49781878 6.55694027 12.64559237 +Pt -0.01944367 -0.02790568 14.97352736 +Pt 3.00926821 0.03401348 14.95338955 +Pt 5.7485115 0.01216083 14.94762522 +Pt 1.52459357 2.51116643 14.99283192 +Pt 4.37625301 2.49389073 14.86827962 +Pt 7.16588165 2.4595496 14.90652435 +Pt 2.88636313 4.9159856 14.91865759 +Pt 5.76190726 4.919031 15.11363739 +Pt 8.59720705 4.91015292 14.9283649 +C 4.88529585 4.43567132 18.0310445 +C 5.79694256 5.13952333 17.06967971 +H 5.18488775 3.37993306 18.07404991 +H 3.84179834 4.46284703 17.71136039 +H 4.97718506 4.85106477 19.04078624 +H 6.78064689 5.40206848 17.47203616 +H 5.31487343 6.52777787 17.1510776 +N 1.96766477 1.01857228 16.53317662 +C 0.78678815 0.31826412 16.81326754 +H 0.15550126 0.72193346 17.61292385 +H 2.50337887 1.39250033 17.31454817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 198, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.49516e-14,'m^2/(molecule*s)'), n=1.68121, Ea=(94.8341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02435, dn = +|- 0.00309947, dEa = +|- 0.0195204 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01385014 1.61322113 12.6719853 +Pt 2.83381738 1.62920179 12.58070616 +Pt 5.68889298 1.6153707 12.660435 +Pt 1.42047528 4.07638532 12.58340533 +Pt 4.2503286 4.0774761 12.57942668 +Pt 7.09263753 4.04335402 12.6115765 +Pt 2.84299763 6.53747804 12.61968258 +Pt 5.66143551 6.54936961 12.59630984 +Pt 8.53042571 6.55378245 12.63614558 +Pt 0.03386141 -0.03313202 15.06983854 +Pt 2.83084799 -0.00376258 14.92311935 +Pt 5.67810243 0.01351507 15.07715987 +Pt 1.4285145 2.44219614 14.90119974 +Pt 4.24347353 2.44490139 14.88693046 +Pt 7.08537504 2.52238883 15.17982397 +Pt 2.83195334 4.86989343 14.9078661 +Pt 5.68403168 4.90917712 14.86586249 +Pt 8.50130438 4.90812293 14.90328162 +C 8.29602323 2.52705418 17.9882114 +C 5.83405719 3.09875504 17.93718074 +C 6.98811232 2.4158355 17.23136585 +H 8.15007646 2.26053007 19.04245095 +H 8.62768036 3.57188809 17.94879204 +H 9.09542526 1.91066203 17.57848117 +H 5.82983527 2.82692835 19.00007533 +H 5.95680985 4.1863212 17.8724526 +H 4.86279847 2.85027712 17.50313861 +H 6.65542534 1.19574028 17.24255331 +O 8.51649845 -0.92015204 17.85770488 +C 6.4125178 -0.15672875 16.90921828 +C 7.85795147 -0.5205115 16.9210224 +H 5.79571486 -0.49504654 17.74850338 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 199, +label = "[Pt]CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06607e-13,'m^2/(molecule*s)'), n=1.47183, Ea=(204.362,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03341, dn = +|- 0.00423422, dEa = +|- 0.026667 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04968895 1.65738964 12.63022527 +Pt 2.79272373 1.64306911 12.59799617 +Pt 5.65347109 1.6190741 12.63644376 +Pt 1.37802322 4.09406573 12.59266662 +Pt 4.23729896 4.0710502 12.59222669 +Pt 7.07875064 4.07465017 12.69693087 +Pt 2.81430956 6.54358292 12.57429441 +Pt 5.66989714 6.56541446 12.62514951 +Pt 8.46032882 6.53641075 12.59776319 +Pt -0.04624564 0.01732085 14.90445816 +Pt 2.68807897 0.05506297 15.04430095 +Pt 5.68857173 0.0156668 14.91394257 +Pt 1.27937655 2.49304678 14.92416662 +Pt 4.10706484 2.50238057 14.95501225 +Pt 6.93964929 2.4695139 15.15946137 +Pt 2.81041991 4.88497451 14.85982936 +Pt 5.55333873 4.93905159 14.94331529 +Pt 8.30500037 4.89560522 14.97653549 +C 5.08507825 1.51566934 17.49149299 +C 6.4435134 2.21339026 17.19246832 +C 4.4059197 0.94250622 16.23539351 +H 5.24836249 0.70009644 18.20648157 +H 4.39013115 2.22225343 17.9603509 +H 6.47172465 3.22505952 17.60021809 +H 7.27649007 1.62658834 17.58059355 +O 9.27741721 5.91006039 16.4489196 +H 8.40383788 7.04868817 16.56940371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 200, +label = "O=CC[Pt] + NN[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54269e-20,'m^2/(molecule*s)'), n=2.73485, Ea=(25.4478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03127, dn = +|- 0.00396657, dEa = +|- 0.0249813 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {13,vdW} +8 N u0 p1 c0 {7,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00517324 1.66546626 12.56526764 +Pt 2.83030251 1.63819973 12.58311917 +Pt 5.66669299 1.61481708 12.63176272 +Pt 1.43097756 4.10676514 12.60996497 +Pt 4.25096043 4.0946134 12.6094179 +Pt 7.04336204 4.11383753 12.63613809 +Pt 2.83365342 6.54196366 12.60633609 +Pt 5.67636068 6.52742936 12.59626712 +Pt 8.5165448 6.55601446 12.62973474 +Pt 0.02951186 0.06342373 14.82974128 +Pt 2.83352176 0.0186175 14.91180993 +Pt 5.68671113 0.02819994 15.04812362 +Pt 1.41969783 2.46169522 14.91099047 +Pt 4.25432119 2.45170712 14.8972739 +Pt 7.09693792 2.49309301 14.92480107 +Pt 2.8432203 4.87662846 14.97981982 +Pt 5.64396295 4.9336612 15.1130257 +Pt 8.49240105 4.90573898 14.91558307 +O 3.02708187 4.02146331 17.90516759 +C 5.01675132 5.14625873 17.11204572 +C 3.52637557 4.90209363 17.20416323 +H 5.26463802 6.17348965 17.39236063 +H 5.56107556 4.41371373 17.71358862 +H 2.76141804 5.94333548 17.05301861 +N 5.03823635 -0.5078885 18.00717022 +N 6.07297853 -0.26016381 17.11797239 +H 4.42110619 -1.2220178 17.62950584 +H 4.51839478 0.32701811 18.27353038 +H 6.58091621 0.55771512 17.46328972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 201, +label = "O=CC[Pt] + CC#[Pt] <=> O=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.66918e-14,'m^2/(molecule*s)'), n=1.81161, Ea=(232.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03496, dn = +|- 0.00442706, dEa = +|- 0.0278815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00918914 1.61395056 12.63406292 +Pt 2.81532814 1.64185537 12.57819857 +Pt 5.64728337 1.64503773 12.58502397 +Pt 1.39865863 4.09463398 12.56860094 +Pt 4.23825112 4.10685116 12.61598458 +Pt 7.03951147 4.11605614 12.61646664 +Pt 2.83978342 6.56706056 12.64167687 +Pt 5.62977384 6.53669282 12.66730541 +Pt 8.47931548 6.54666571 12.57733902 +Pt -0.06552409 0.07403661 15.10992487 +Pt 2.82325326 0.03583119 14.89804409 +Pt 5.58671747 0.03345306 14.9116662 +Pt 1.40107064 2.50537187 14.91559944 +Pt 4.2053337 2.46437681 14.89997555 +Pt 7.04717175 2.50250656 14.8836782 +Pt 2.76785459 4.90586972 14.90311678 +Pt 5.67213589 4.90748376 15.06627346 +Pt 8.49245194 4.931277 14.91380002 +O 5.54581363 3.19611091 18.59177461 +C 5.60631044 5.00287928 17.07007324 +C 4.93141264 3.89227635 17.78993049 +H 6.53140413 5.33886918 17.5484492 +H 4.79874785 6.06464147 17.19752616 +H 3.8622141 3.7179569 17.56490023 +C -0.6146726 0.46577528 18.16385755 +C -0.13102365 -0.17936861 16.93715903 +H -1.22174853 1.34713325 17.94223044 +H -1.19867521 -0.24008598 18.76777053 +H 0.25225075 0.76638618 18.76978806 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 202, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04083e-19,'m^2/(molecule*s)'), n=2.60411, Ea=(162.363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01634, dn = +|- 0.0020888, dEa = +|- 0.0131552 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01413478 1.60900369 12.64367277 +Pt 2.81922495 1.63841451 12.58497813 +Pt 5.65359824 1.64037481 12.59157357 +Pt 1.40266637 4.08517468 12.57483827 +Pt 4.24498378 4.09633873 12.60339664 +Pt 7.06087866 4.09503185 12.59910948 +Pt 2.83596277 6.55137688 12.62360121 +Pt 5.6366543 6.5417129 12.63972405 +Pt 8.48546461 6.54213707 12.57887205 +Pt -0.01063126 0.00128886 15.1168543 +Pt 2.82706629 -0.00064274 14.8977379 +Pt 5.62628344 0.0004938 14.90642843 +Pt 1.40178644 2.4729411 14.90997042 +Pt 4.22077937 2.44858506 14.90661154 +Pt 7.04582031 2.48011665 14.92032632 +Pt 2.79111257 4.89391659 14.89163388 +Pt 5.64665263 4.8790514 15.01059119 +Pt 8.47236202 4.90907337 14.91296081 +O 4.5439527 4.17981292 17.96072175 +O 6.68138888 5.02177475 18.05185267 +C 5.55390257 5.02504147 17.6163609 +H 4.93122605 3.46278264 18.49631176 +C -0.0228678 -0.08603096 17.06242546 +H -0.92413531 -0.41566508 17.57832666 +H 0.63661282 0.5761291 17.62533965 +H 0.76314014 -1.29196266 17.22913358 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 203, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5899e-13,'m^2/(molecule*s)'), n=1.65079, Ea=(89.2986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02485, dn = +|- 0.00316223, dEa = +|- 0.0199157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00631405 1.62353967 12.63146512 +Pt 2.82183104 1.64096648 12.57339711 +Pt 5.66264408 1.64295737 12.58511723 +Pt 1.4105688 4.0908873 12.57158175 +Pt 4.26090008 4.10966094 12.62619984 +Pt 7.05538847 4.10409894 12.62415843 +Pt 2.84429631 6.55628652 12.62377171 +Pt 5.64118047 6.53425244 12.65913315 +Pt 8.48694768 6.541413 12.5754356 +Pt -0.03616957 0.03877051 15.11675881 +Pt 2.82956538 0.02505104 14.8847637 +Pt 5.6313898 0.01337815 14.90247856 +Pt 1.40799185 2.48028668 14.91302177 +Pt 4.22904722 2.4496668 14.88147383 +Pt 7.05788594 2.47988295 14.92080473 +Pt 2.79786949 4.90428227 14.90193432 +Pt 5.65218001 4.90682383 15.13270423 +Pt 8.49521873 4.91671568 14.90733686 +C 4.12903267 3.4747635 18.23911285 +C 5.41548924 4.22029819 18.16467178 +C 5.81706167 5.14280761 17.22915804 +H 3.3825935 3.86263346 17.54322776 +H 4.27911957 2.41412612 17.98913875 +H 3.72869737 3.5028531 19.25932534 +H 6.11874734 4.03153993 18.97874263 +H 6.76638592 5.63767351 17.43174612 +N -1.09878056 -0.08327101 17.90956424 +C 0.0324564 -0.00324915 17.16058621 +H 0.77544455 0.65522919 17.61705126 +H 0.68430163 -1.19274793 17.13433556 +H -1.21746565 0.47721787 18.74017492 +H -1.92248818 -0.53540788 17.53443786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 204, +label = "C=C(C)[Pt] + CC=[Pt] <=> C=C=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.19446e-08,'m^2/(molecule*s)'), n=0.426205, Ea=(250.69,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05478, dn = +|- 0.00687122, dEa = +|- 0.0432748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *3 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00715532 1.68010977 12.55937051 +Pt 2.84507192 1.65052599 12.59599063 +Pt 5.67432341 1.62058001 12.65623659 +Pt 1.39585198 4.10345287 12.56530761 +Pt 4.27968934 4.09264885 12.61075541 +Pt 7.04576189 4.13263066 12.66439554 +Pt 2.82873563 6.56100639 12.59710727 +Pt 5.69762071 6.53950819 12.60403896 +Pt 8.53627427 6.57403738 12.6577975 +Pt 0.06111599 0.08981163 14.7940737 +Pt 2.88246376 0.04024941 14.93196343 +Pt 5.77308653 -0.01286894 15.2586371 +Pt 1.43931722 2.48392905 14.91076155 +Pt 4.27937746 2.45765238 14.93599937 +Pt 7.10009281 2.50492132 14.92564613 +Pt 2.81772627 4.88003209 14.81324681 +Pt 5.61226227 4.97772766 15.22769277 +Pt 8.50141246 4.93086546 14.92741421 +C 3.61007981 6.22825544 17.59193892 +C 5.89723714 4.87303781 18.26746042 +C 5.28271166 5.20764088 17.1402156 +H 3.67092256 6.29018272 18.67321167 +H 3.10884681 5.36662335 17.16162786 +H 4.11690148 7.00000108 17.01068606 +H 5.53666881 5.11371505 19.26017754 +H 6.82425491 4.30769186 18.19424983 +C 5.18973335 -0.70082403 18.16432636 +C 6.19729452 -0.09372108 17.22341181 +H 4.26875559 -0.1078375 18.11511394 +H 4.93130561 -1.7268823 17.90077691 +H 5.5528661 -0.67128514 19.19869141 +H 6.59615351 0.86451854 17.55902498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 205, +label = "CC(C)[Pt] + O[Pt] <=> O=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41991e-19,'m^2/(molecule*s)'), n=2.37541, Ea=(133.965,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03428, dn = +|- 0.00434302, dEa = +|- 0.0273522 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 O u0 p2 c0 {13,S} {14,S} +13 *3 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 O u0 p2 c0 {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01241286 1.63765723 12.62942406 +Pt 2.83410091 1.63997326 12.57687795 +Pt 5.68085528 1.6372932 12.62767466 +Pt 1.41218615 4.08564339 12.57614714 +Pt 4.25753956 4.08568452 12.57600189 +Pt 7.08191907 4.07106245 12.60254308 +Pt 2.83491133 6.54142714 12.59191118 +Pt 5.64206703 6.56825093 12.62796199 +Pt 8.52212747 6.56795846 12.62895192 +Pt 0.06546567 -0.07807434 14.97776144 +Pt 2.8394718 -0.00195284 14.92017218 +Pt 5.61603555 -0.07844015 14.97990421 +Pt 1.42719185 2.43075095 14.89648814 +Pt 4.24799119 2.43002899 14.89521625 +Pt 7.08323784 2.5910195 15.02935352 +Pt 2.83857254 4.82791368 14.87544029 +Pt 5.66591177 4.90578182 14.90973333 +Pt 8.50522588 4.90474333 14.91029451 +C 8.36338972 2.31738618 18.24401751 +C 5.78880715 2.22536691 18.24247502 +C 7.06562886 2.59730545 17.48464658 +H 8.36049143 2.909381 19.16768296 +H 9.24185045 2.61190339 17.66468968 +H 8.46197082 1.26325465 18.51059117 +H 5.7650927 1.16523786 18.5021044 +H 5.75048095 2.81075613 19.16910274 +H 4.89341892 2.45968386 17.66208212 +H 7.02578625 3.66021814 17.24106046 +O 7.09262493 0.14736451 16.41296954 +H 7.08774968 1.4812087 16.67079462 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 206, +label = "[Pt]C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.07542e-14,'m^2/(molecule*s)'), n=1.5104, Ea=(143.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01144, dn = +|- 0.0014651, dEa = +|- 0.00922714 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01984656 1.65912874 12.61874964 +Pt 2.85232702 1.66136998 12.58732224 +Pt 5.6774728 1.65233631 12.67855825 +Pt 1.44146412 4.09942567 12.56746862 +Pt 4.26846702 4.07964411 12.6485611 +Pt 7.07555149 4.09001852 12.60557492 +Pt 2.81759788 6.57519362 12.63018613 +Pt 5.65057335 6.52099946 12.60323211 +Pt 8.51613099 6.57815354 12.58763837 +Pt 0.03848892 0.05337204 14.92971161 +Pt 2.8241847 0.02756324 14.86243486 +Pt 5.71156592 -0.01741394 15.10259682 +Pt 1.41978106 2.49057976 14.89914592 +Pt 4.19254388 2.46035557 15.02397103 +Pt 7.17471245 2.57465847 15.1126936 +Pt 2.88822998 4.95700883 14.90527744 +Pt 5.73923765 4.98624191 15.07327289 +Pt 8.58853023 4.96963728 14.82439256 +C 5.7144986 3.141609 17.49468886 +C 6.54689143 3.95975705 16.65765371 +C 4.72177282 2.46736563 16.84343162 +H 5.95298052 2.97523827 18.54385607 +H 7.3576675 4.47068399 17.18041171 +O 6.57156213 -0.06732025 17.92849774 +C 5.44793704 -0.02340418 17.14004233 +H 4.73206968 -0.75970678 17.51767955 +H 4.87040735 1.03978948 17.26877725 +H 7.28433149 0.44033406 17.49882304 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 207, +label = "O=C=C[Pt] + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1486e-12,'m^2/(molecule*s)'), n=1.29679, Ea=(105.712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0489, dn = +|- 0.00615098, dEa = +|- 0.0387387 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} {9,vdW} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00353078 1.61630801 12.61919928 +Pt 2.82825058 1.64139859 12.57892759 +Pt 5.65890233 1.64069592 12.58925798 +Pt 1.40959676 4.08603831 12.56607313 +Pt 4.26124341 4.09944675 12.62324271 +Pt 7.05939165 4.10166107 12.61230039 +Pt 2.83470162 6.54672067 12.60748941 +Pt 5.64864416 6.53202764 12.6450022 +Pt 8.48962326 6.54258345 12.57444839 +Pt -0.02238158 0.04214748 14.9885421 +Pt 2.84813592 0.02439819 14.88952389 +Pt 5.63753502 0.0105482 14.9055891 +Pt 1.42185875 2.47873462 14.91234201 +Pt 4.23153161 2.44440995 14.91208411 +Pt 7.07012597 2.46754612 14.90545663 +Pt 2.79957851 4.89507886 14.8852443 +Pt 5.67751715 4.88454445 15.05889778 +Pt 8.51135158 4.91125126 14.89613069 +O 7.74152112 5.3454503 18.33146669 +C 5.54599457 4.96663065 17.18046173 +C 6.74644749 5.10870209 17.78254456 +H 4.95777259 4.14008993 17.58126571 +O 0.02333316 -0.11622369 17.11204168 +H -0.90069654 -0.22782565 17.39133997 +H 0.6573556 -1.26805031 17.27557251 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 208, +label = "CC(C)[Pt] + OCO[Pt] <=> CC(C)=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.27317e-16,'m^2/(molecule*s)'), n=1.71167, Ea=(32.4832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03579, dn = +|- 0.0045305, dEa = +|- 0.028533 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00454018 1.6337105 12.65733518 +Pt 2.85141706 1.63003512 12.57412379 +Pt 5.70112265 1.63939064 12.62044389 +Pt 1.43449414 4.08505716 12.57224835 +Pt 4.27240167 4.08490443 12.58102354 +Pt 7.10535352 4.04486542 12.63604757 +Pt 2.86157388 6.54377286 12.60628589 +Pt 5.66448817 6.54512694 12.61624555 +Pt 8.50741188 6.53315664 12.56774754 +Pt 0.07997809 -0.0425391 14.97585418 +Pt 2.90730028 0.00283861 14.91001357 +Pt 5.69106934 -0.00368891 14.88607858 +Pt 1.47468909 2.46127774 14.88173535 +Pt 4.27863917 2.44975725 14.89217326 +Pt 7.10819218 2.50715452 15.2061926 +Pt 2.86844606 4.88405091 14.8910819 +Pt 5.72476154 4.88723467 14.90367088 +Pt 8.55255744 4.92727283 14.90464579 +C 8.01861086 3.40016104 17.96905876 +C 5.83663242 2.14843629 17.96495248 +C 7.14057422 2.40746584 17.24320739 +H 8.10253655 3.12034742 19.02770432 +H 7.56446516 4.40223077 17.93876757 +H 9.02316632 3.46575998 17.54999002 +H 5.25969367 1.32604558 17.54008407 +H 6.03498445 1.93098227 19.02445839 +H 5.20306464 3.04775512 17.95008529 +H 7.85669502 1.22072827 17.18550399 +O 0.11597631 -0.52101798 19.35296941 +O 0.06678757 0.24003784 17.1385775 +C -0.3162003 -0.80916888 18.04254127 +H 0.20874165 -1.71002151 17.72042631 +H -1.40219447 -0.96212461 17.99599796 +H -0.53152408 0.05393226 19.78303171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 209, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.33085e-09,'m^2/(molecule*s)'), n=1.72333, Ea=(186.971,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03636, dn = +|- 0.00460178, dEa = +|- 0.0289819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0145821 1.63524708 12.61360119 +Pt 2.83627737 1.63420407 12.61032533 +Pt 5.65928045 1.61873229 12.61846906 +Pt 1.41268045 4.08128681 12.58591884 +Pt 4.25234409 4.09047297 12.59833201 +Pt 7.0654973 4.08861527 12.60015447 +Pt 2.80763775 6.54606995 12.62894206 +Pt 5.65796395 6.50750707 12.61053772 +Pt 8.50975705 6.54474572 12.62771217 +Pt 0.01814288 -0.02354692 14.91931619 +Pt 2.79726009 -0.02424293 14.91589958 +Pt 5.6528359 -0.03248136 15.10050465 +Pt 1.40745456 2.44168787 14.91833852 +Pt 4.13685792 2.4201451 14.91739692 +Pt 7.17178824 2.41957385 14.93113034 +Pt 2.80964727 4.89948495 14.90348596 +Pt 5.65471483 4.97040787 15.09309012 +Pt 8.49982236 4.89824524 14.90267346 +N 5.64661473 3.11308233 16.10230031 +C 5.62777658 2.7760819 17.44843273 +H 6.53510348 3.03778929 17.99920826 +H 4.69748431 3.019628 17.96790694 +H 5.63347328 1.48395291 17.4153155 +C 5.56095516 -1.41384872 19.19814377 +C 5.59169538 -0.66359207 18.10560981 +C 5.61821335 0.09394993 17.06940735 +H 4.62157307 -1.72902968 19.64251234 +H 6.47294539 -1.75429621 19.67971695 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 210, +label = "[Pt]CCC#[Pt] + [Pt]NN=O <=> [Pt]=CCC#[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.74598e-15,'m^2/(molecule*s)'), n=1.69839, Ea=(144.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01944, dn = +|- 0.00248025, dEa = +|- 0.0156206 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01655955 1.64533743 12.64612257 +Pt 2.8338266 1.64452693 12.58941285 +Pt 5.67660525 1.63853216 12.62190508 +Pt 1.40142154 4.05914392 12.63362527 +Pt 4.23769446 4.09128839 12.59202548 +Pt 7.08124308 4.06109239 12.63673923 +Pt 2.83115921 6.55895867 12.63476714 +Pt 5.65904138 6.55124752 12.57641691 +Pt 8.47456623 6.55918851 12.63348964 +Pt -0.09206791 -0.07664468 14.91757846 +Pt 2.83526285 0.02351179 14.98632246 +Pt 5.64046968 -0.00688176 15.07007759 +Pt 1.48260533 2.50820461 14.97658243 +Pt 4.27136191 2.54643312 14.94034764 +Pt 7.17223709 2.57949657 15.17528013 +Pt 2.80522663 4.91598122 14.92604239 +Pt 5.67259222 4.96024891 14.88126565 +Pt 8.50627029 4.96969688 14.92470424 +C 5.89468546 1.925066 17.56203188 +C 7.25748999 2.49372756 17.2196603 +C 5.52103846 1.62772594 16.13676404 +H 5.90665151 1.02018953 18.18450143 +H 5.20478136 2.64249934 18.02521045 +H 7.60968763 3.37025425 17.76671096 +H 8.32486027 1.28323474 17.19726021 +O 2.44413237 1.42633424 17.70672582 +N 0.5314001 0.44914439 16.85562262 +N 1.86998085 1.1183394 16.6449729 +H 0.67352986 -0.2712195 17.57242168 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 211, +label = "CC(C)[Pt] + OO[Pt] <=> CC(C)=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.78538e-19,'m^2/(molecule*s)'), n=2.7784, Ea=(40.5988,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03194, dn = +|- 0.00405027, dEa = +|- 0.0255085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0446482 1.65513113 12.62070565 +Pt 2.8053986 1.64531941 12.57511465 +Pt 5.66108731 1.64903267 12.6566763 +Pt 1.38622301 4.10086383 12.58077786 +Pt 4.22586972 4.09837716 12.57402016 +Pt 7.04822274 4.06196102 12.64141457 +Pt 2.8023342 6.55653804 12.59940166 +Pt 5.64854123 6.54881607 12.56763761 +Pt 8.48798549 6.56463359 12.61792946 +Pt -0.04075893 0.03518965 14.88441761 +Pt 2.74514404 0.04081261 14.92076155 +Pt 5.56824567 -0.00244979 14.97162943 +Pt 1.36669296 2.48565394 14.89121161 +Pt 4.16779379 2.49202306 14.88641295 +Pt 7.00953721 2.57258299 15.19444291 +Pt 2.77756012 4.92239067 14.89517622 +Pt 5.58482803 4.97458149 14.90483485 +Pt 8.42519227 4.93295968 14.90739346 +C 8.23992746 2.47664901 17.98278448 +C 5.86769691 3.31807611 17.93089723 +C 6.94025543 2.52811782 17.21897992 +H 8.04854851 2.10364223 18.99796562 +H 8.6535781 3.49129618 18.08575515 +H 8.99439529 1.84338505 17.51645537 +H 5.84154354 3.03494895 18.99076587 +H 6.10194903 4.39262694 17.88425775 +H 4.87343248 3.1711237 17.50622096 +H 6.43926304 1.22505496 17.17960945 +O 6.47245916 -0.83531945 17.93584934 +O 5.80669738 0.21384888 17.16606059 +H 7.15116484 -1.14642388 17.29386726 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 212, +label = "CC[Pt] + vacantX <=> C[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68358e-10,'m^2/(molecule*s)'), n=0.510327, Ea=(173.198,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07585, dn = +|- 0.00941967, dEa = +|- 0.0593248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00134644 1.58866993 12.66105923 +Pt 2.83345125 1.63885337 12.57838264 +Pt 5.6666726 1.63240462 12.58734272 +Pt 1.40019246 4.07348077 12.56189699 +Pt 4.25914577 4.08852939 12.60057874 +Pt 7.05962542 4.09458176 12.6136017 +Pt 2.85249566 6.54509797 12.62464226 +Pt 5.65099151 6.54106714 12.64840976 +Pt 8.50222899 6.53122373 12.5728248 +Pt 0.04583206 -0.00617985 15.19277136 +Pt 2.90811633 0.03529298 14.87821888 +Pt 5.66939121 0.00489079 14.90215133 +Pt 1.44115361 2.47150456 14.91298196 +Pt 4.26331137 2.4600344 14.91651023 +Pt 7.08082339 2.4699128 14.90381498 +Pt 2.78566017 4.87284312 14.86094326 +Pt 5.68779413 4.90638237 15.02028404 +Pt 8.50508669 4.9058044 14.91702339 +C 4.05994434 7.6112066 17.5150332 +C 4.97638795 6.04234487 16.72414202 +H 2.97507546 7.59606911 17.49153502 +H 4.48088139 8.61082734 17.44680584 +H 4.41350207 7.14777171 18.43416837 +H 4.32780789 5.33305082 17.23089592 +H 5.911085 6.22087715 17.24901234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 213, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56386e-13,'m^2/(molecule*s)'), n=1.85986, Ea=(145.538,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05237, dn = +|- 0.00657708, dEa = +|- 0.0414223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06280604 1.60395132 12.78833361 +Pt 2.81421607 1.66336271 12.58369365 +Pt 5.66839124 1.65949966 12.63961308 +Pt 1.43056885 4.08750543 12.58884247 +Pt 4.25389478 4.10815462 12.59585004 +Pt 7.11621669 4.06132109 12.58270009 +Pt 2.83682921 6.55127857 12.65054071 +Pt 5.63659894 6.57701335 12.61537763 +Pt 8.49741231 6.56883993 12.57450358 +Pt 0.00245377 0.07038075 15.29352273 +Pt 2.83450724 0.06205024 14.88408434 +Pt 5.67998695 0.04669394 14.94012242 +Pt 1.37689221 2.48352404 14.94576405 +Pt 4.22873377 2.40690337 14.9737653 +Pt 7.03372275 2.55958499 15.34992021 +Pt 2.78680857 4.96644761 15.02453882 +Pt 5.82024365 4.98624691 14.84468275 +Pt 8.58084736 4.96802116 14.86154773 +C 5.02470713 4.28387622 17.21104901 +C 6.39227288 4.07999189 16.68207757 +C 4.22923168 4.08985677 15.99738945 +H 4.69713507 3.94853021 18.20297917 +H 4.78850314 5.65899585 17.32406391 +H 7.2260728 4.41511289 17.30031125 +N -0.87643508 -0.1362729 18.11506038 +C 0.20454307 -0.35407069 17.309603 +H -0.79532374 0.36986457 18.98426031 +H -1.80850599 -0.28313239 17.75418625 +H 1.11968897 0.04309507 17.76115402 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 214, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.16813e-14,'m^2/(molecule*s)'), n=1.39547, Ea=(173.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02321, dn = +|- 0.00295632, dEa = +|- 0.0186189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05156122 1.65380487 12.59465154 +Pt 2.79757863 1.61749089 12.61972944 +Pt 5.62949957 1.65618834 12.61697832 +Pt 1.37929485 4.10995766 12.57227589 +Pt 4.2364013 4.11750065 12.66128901 +Pt 7.02809112 4.1000565 12.6123123 +Pt 2.78664903 6.56183908 12.58864849 +Pt 5.62122588 6.54413198 12.6195982 +Pt 8.43830895 6.5538392 12.62606438 +Pt -0.18427669 0.0724755 14.8913073 +Pt 2.71995377 0.08050926 15.09716598 +Pt 5.53812274 0.03066345 14.93256381 +Pt 1.35239892 2.49228542 14.89515355 +Pt 4.11764179 2.46905652 14.93265539 +Pt 6.95267873 2.42590452 15.02809563 +Pt 2.70941747 4.92520907 14.91504139 +Pt 5.45738497 4.98147758 15.18818453 +Pt 8.46666102 4.92931213 14.93275182 +O 7.44351405 4.072697 18.56265459 +C 7.20438699 4.48919155 17.47445718 +C 7.0635078 4.08721606 16.09595569 +H 6.80601957 5.82003388 17.29861646 +N 4.95963831 7.08607602 17.2916222 +C 5.96661073 6.47472821 16.5424096 +H 4.32650211 6.48942048 17.81389652 +H 5.18373187 7.9648952 17.74801888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 215, +label = "CCC#[Pt] + N=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.10449e-09,'m^2/(molecule*s)'), n=1.7656, Ea=(337.409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11339, dn = +|- 0.0138378, dEa = +|- 0.0871502 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01800305 1.58839004 12.71228571 +Pt 2.84574057 1.63348907 12.61266594 +Pt 5.67008474 1.6297883 12.62434402 +Pt 1.41428378 4.06342814 12.57508808 +Pt 4.25046698 4.06822217 12.59104764 +Pt 7.09819729 4.04983173 12.58768396 +Pt 2.84490208 6.53714745 12.62326961 +Pt 5.64851129 6.53995864 12.64054079 +Pt 8.4975489 6.52985409 12.57811416 +Pt -0.00361276 -0.03310284 15.19660542 +Pt 2.85980923 -0.01059153 14.9053542 +Pt 5.65073164 -0.04298868 14.91631328 +Pt 1.43523807 2.45038199 14.92866743 +Pt 4.21674732 2.42307212 15.05656423 +Pt 7.10663035 2.42689502 15.10266222 +Pt 2.80325066 4.88247761 14.8798638 +Pt 5.7198343 4.89285429 14.88746636 +Pt 8.535363 4.90012124 14.91009473 +C 5.58919855 3.49481311 17.6086961 +C 4.87008841 5.43964951 17.85333707 +C 5.61629041 3.31319159 16.19143676 +H 4.86602024 2.91114831 18.17541078 +H 6.54610671 3.65020469 18.10242364 +H 5.80071611 5.74824391 17.41584455 +H 4.02772282 5.05436245 17.29752459 +H 4.76197951 5.54885905 18.92748667 +N -0.05723713 -0.15320886 17.15272213 +H -1.05742079 -0.24319208 17.40499671 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 216, +label = "[Pt]CCC#[Pt] + CC(=O)[Pt] <=> [Pt]=CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65738e-14,'m^2/(molecule*s)'), n=1.44545, Ea=(220.126,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01104, dn = +|- 0.00141483, dEa = +|- 0.00891056 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00112389 1.62712273 12.61707352 +Pt 2.84214463 1.66892765 12.61066967 +Pt 5.64340255 1.660871 12.58581419 +Pt 1.43455177 4.10626375 12.61030332 +Pt 4.24946481 4.11246768 12.70932774 +Pt 7.0404354 4.1100645 12.62044981 +Pt 2.81519209 6.53231453 12.59838713 +Pt 5.6226886 6.540415 12.66365689 +Pt 8.46119617 6.54516631 12.55982969 +Pt -0.05204139 0.02724551 15.01674612 +Pt 2.79572692 0.04213338 14.89821153 +Pt 5.57278541 0.00208146 14.82522445 +Pt 1.41163117 2.48650316 14.92592934 +Pt 4.13730632 2.40867172 15.10163239 +Pt 7.14896891 2.40551137 14.9259726 +Pt 2.78370278 4.96614222 15.12018212 +Pt 5.68658707 4.95769368 15.14294838 +Pt 8.5199361 4.91849278 14.87925076 +C 5.88456469 3.53684885 17.49687593 +C 5.81815984 4.96424217 17.06781195 +C 5.71045618 2.96292024 16.10275264 +H 5.10758333 3.23476967 18.21177089 +H 6.85932759 3.276682 17.93531622 +H 5.9222832 5.82865237 17.72196062 +H 3.93210672 5.10013261 17.35591087 +O 11.90244139 7.037395 17.01073199 +C 10.37219348 5.49639472 18.05867716 +C 11.54531213 5.76530058 17.13060144 +H 9.4889884 6.04355205 17.72140771 +H 10.14591722 4.42928913 18.0935007 +H 10.63252194 5.8425804 19.06636981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 217, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51845e-17,'m^2/(molecule*s)'), n=1.69135, Ea=(94.8894,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02333, dn = +|- 0.00297139, dEa = +|- 0.0187137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03364847 1.6290067 12.65096189 +Pt 2.81394132 1.6360074 12.57339115 +Pt 5.6665839 1.64832931 12.63008002 +Pt 1.39887191 4.08839592 12.58248585 +Pt 4.23095044 4.09177388 12.58884526 +Pt 7.06069371 4.06437321 12.62975893 +Pt 2.83059262 6.54947701 12.6166233 +Pt 5.63207573 6.54994646 12.60921239 +Pt 8.47712352 6.54066425 12.56819116 +Pt -0.03207822 -0.02925551 15.09995726 +Pt 2.79653318 0.0022336 14.90421978 +Pt 5.6095523 -0.00928182 14.88950169 +Pt 1.38178484 2.45239613 14.88874347 +Pt 4.18688845 2.45337397 14.8943379 +Pt 7.01172579 2.46929031 15.14684594 +Pt 2.78758754 4.89962929 14.90854214 +Pt 5.61962971 4.92121875 14.91288313 +Pt 8.46160582 4.92176187 14.90018295 +O 7.94028368 3.22749163 17.80738723 +C 5.87557484 2.1170939 18.01610592 +C 7.08213157 2.41432288 17.16385024 +H 5.20761116 2.98422447 17.98221491 +H 6.190364 1.95790094 19.05149566 +H 5.33386268 1.24550388 17.65424607 +H 7.74701192 1.13732478 17.1302741 +H 8.65201636 3.51355589 17.19558116 +O -0.92358501 -0.83861247 17.83416694 +O 1.06837246 0.31393946 17.83109417 +C -0.03542903 0.11190945 17.33436339 +H -0.44853681 -1.30274065 18.54741743 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 218, +label = "CC(C)[Pt] + C=C(C)[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.63208e-17,'m^2/(molecule*s)'), n=2.62579, Ea=(26.306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01898, dn = +|- 0.00242227, dEa = +|- 0.0152554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01191412 1.63337766 12.62737272 +Pt 2.84405092 1.62736847 12.59601968 +Pt 5.69275806 1.65621842 12.65177582 +Pt 1.40853313 4.11928256 12.55346422 +Pt 4.24631639 4.08971988 12.58424178 +Pt 7.08373671 4.05652238 12.63272031 +Pt 2.84693719 6.56585251 12.62715672 +Pt 5.6628239 6.54372807 12.6156586 +Pt 8.45688862 6.57207488 12.62972921 +Pt -0.01604864 -0.03143061 15.03367685 +Pt 2.77298395 0.04476446 15.136575 +Pt 5.62498094 0.00499297 14.91405463 +Pt 1.4333394 2.52131873 14.80970007 +Pt 4.25040925 2.46731846 14.91457712 +Pt 7.13385605 2.4407888 15.227247 +Pt 2.81829461 4.90628472 14.89788503 +Pt 5.67248615 4.87446739 14.88992924 +Pt 8.48530929 4.94553982 14.89920695 +C 8.24696786 3.30842013 17.96452325 +C 6.27226573 1.73098421 18.03456778 +C 7.44665851 2.2493594 17.2282027 +H 8.43139644 2.99937408 19.00178953 +H 7.66032983 4.23548172 17.98925182 +H 9.19664483 3.5390286 17.48061959 +H 5.79968289 0.85815929 17.5827278 +H 6.57332984 1.49622867 19.06318948 +H 5.51315211 2.52159948 18.07801833 +H 8.28042822 1.24207053 17.18571037 +C -0.10668608 -0.86716407 17.99022725 +C 1.95152736 0.36051739 17.07365566 +C 0.4902385 0.0845955 16.97819481 +H 0.39754734 -1.83410732 17.87834039 +H -1.17196452 -1.0320329 17.83981145 +H 0.072623 -0.50861514 19.01168733 +H 2.46150821 -0.32966492 17.75385027 +H 2.206166 1.39479377 17.31808325 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 219, +label = "O=CC[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74388e-20,'m^2/(molecule*s)'), n=2.67175, Ea=(8.59069,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02159, dn = +|- 0.00275217, dEa = +|- 0.0173331 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00388498 1.63331064 12.61984534 +Pt 2.83221725 1.64958883 12.60026665 +Pt 5.66712361 1.62920824 12.58189921 +Pt 1.41354557 4.04379847 12.63850624 +Pt 4.27099412 4.09691527 12.62748467 +Pt 7.05281345 4.09906004 12.64218142 +Pt 2.84831693 6.53896385 12.59921095 +Pt 5.66399717 6.53413922 12.5999815 +Pt 8.51641056 6.51678706 12.56251105 +Pt -0.02752755 -0.0478794 14.95845022 +Pt 2.88965073 -0.00553867 14.82722248 +Pt 5.66236199 -0.00233863 14.91222032 +Pt 1.43294837 2.45933051 15.05012965 +Pt 4.2883659 2.45626289 14.91119077 +Pt 7.08047811 2.44443135 14.9129431 +Pt 2.81685982 4.89297942 14.90424565 +Pt 5.66709957 4.9435827 15.12240078 +Pt 8.4960905 4.91083072 14.92735618 +O 3.55211628 6.76443527 17.89914932 +C 5.51381271 5.56702224 17.12662526 +C 4.57947974 6.75371637 17.22829282 +H 6.52872345 5.83799298 17.42706857 +H 5.1220075 4.73104037 17.71021317 +H 5.13070745 7.89107655 17.06259839 +O 2.53825256 2.24853119 17.86123429 +N 1.40434129 1.95610401 17.07670678 +H 0.65942936 2.44999617 17.58015998 +H 3.28791558 1.90806 17.32723043 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 220, +label = "[Pt]CCC#[Pt] + OCO[Pt] <=> [Pt]=CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38333e-13,'m^2/(molecule*s)'), n=1.41887, Ea=(83.7016,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00965, dn = +|- 0.0012373, dEa = +|- 0.00779251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01144702 1.65142525 12.65132706 +Pt 2.84768994 1.64902518 12.58958803 +Pt 5.68339118 1.65422767 12.63642495 +Pt 1.42958511 4.10347548 12.57426736 +Pt 4.25711918 4.08622205 12.60661357 +Pt 7.09933795 4.07040816 12.63383657 +Pt 2.84285958 6.56638388 12.62881972 +Pt 5.66349776 6.55177788 12.57300985 +Pt 8.51883588 6.55626226 12.5944675 +Pt 0.0715923 -0.0138364 14.95881519 +Pt 2.85289076 0.01036009 14.89024637 +Pt 5.69068901 0.01354004 15.0302574 +Pt 1.4627044 2.50635112 14.88441448 +Pt 4.21295283 2.52322222 15.01346176 +Pt 7.18721561 2.56265732 15.20850243 +Pt 2.85151742 4.93860387 14.91873821 +Pt 5.70625319 4.94152728 14.89928398 +Pt 8.54444548 4.96488277 14.91346981 +C 5.89129772 1.89309877 17.58533213 +C 7.23963165 2.52121604 17.25616225 +C 5.52605912 1.62485363 16.14939768 +H 5.94898625 0.9650096 18.1675542 +H 5.17622673 2.56905286 18.07365698 +H 7.48768677 3.4610004 17.75451698 +H 8.21790486 1.22670105 17.34944846 +O 2.41602561 0.3923576 17.77993391 +O 0.08824801 0.22746027 17.26970239 +C 1.13541768 -0.08361317 18.174104 +H 1.22730434 -1.16952177 18.21514869 +H 0.859127 0.32161094 19.15573371 +H 2.3819272 1.35853474 17.69398588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 221, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.67768e-14,'m^2/(molecule*s)'), n=1.69566, Ea=(20.3636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01417, dn = +|- 0.00181235, dEa = +|- 0.0114142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02959577 1.59839584 12.60765288 +Pt 2.8078371 1.58745581 12.56121524 +Pt 5.65897352 1.59536357 12.62426686 +Pt 1.39152601 4.04718799 12.58253091 +Pt 4.24164029 4.06124226 12.5970413 +Pt 7.04378451 4.04276545 12.62486853 +Pt 2.7958128 6.50734421 12.61934789 +Pt 5.65189168 6.47275596 12.60382559 +Pt 8.49769568 6.5107095 12.62969583 +Pt -0.00948473 -0.10355148 14.88857791 +Pt 2.76933096 -0.08356222 14.91690048 +Pt 5.60502691 -0.0947077 15.035664 +Pt 1.39515021 2.36823809 14.90173209 +Pt 4.17092627 2.36157997 14.84438096 +Pt 7.08218666 2.37537847 15.01283578 +Pt 2.79158726 4.81107921 14.89520961 +Pt 5.62281646 4.81507641 15.07521067 +Pt 8.45844237 4.81960328 14.90453219 +C 6.71879926 3.74937735 17.54644369 +C 7.15129848 2.48625689 17.12393975 +C 5.4751457 4.37673908 17.1712182 +H 7.36070092 4.31434018 18.22684804 +H 8.13104743 2.19958209 17.50999903 +H 6.36668709 1.43880278 17.202261 +H 5.24710387 5.3062981 17.69006433 +H 4.6219502 3.69168453 17.14995704 +N 5.69536799 0.20957025 17.0982516 +H 6.18618724 -0.55696864 17.55884979 +H 4.7539332 0.25480684 17.4875127 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 222, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38192e-08,'m^2/(molecule*s)'), n=0.823125, Ea=(152.364,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03824, dn = +|- 0.00483503, dEa = +|- 0.0304509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02390175 1.61961066 12.58980936 +Pt 2.85806926 1.64729186 12.61821253 +Pt 5.67023902 1.64050495 12.59798911 +Pt 1.41526755 4.0894487 12.57804241 +Pt 4.27244987 4.09574874 12.61698241 +Pt 7.07509144 4.16261632 12.56485173 +Pt 2.84270074 6.54957362 12.61471075 +Pt 5.62648741 6.55245372 12.72597622 +Pt 8.52807475 6.58783971 12.66564447 +Pt -0.02589851 0.01110872 15.14497097 +Pt 2.81865165 0.00055565 14.96480254 +Pt 5.66150904 -0.05945024 15.0416556 +Pt 1.43260852 2.4461739 14.9152853 +Pt 4.23657734 2.4260399 15.03282103 +Pt 7.15245352 2.58612464 14.79230072 +Pt 2.82307655 4.8516075 14.87171083 +Pt 5.65901648 4.93261453 15.17156906 +Pt 8.53039832 4.93871214 14.92513893 +C 6.074068 2.65607699 17.47470907 +C 5.73388156 3.13671824 16.17427099 +H 6.86919052 3.20441412 17.98328901 +H 5.23659577 2.39839118 18.1284645 +H 6.6185239 1.4388453 17.12712197 +N 6.97146804 0.23955592 16.6173129 +C 7.01171167 -0.71587587 17.73617923 +H 7.84602385 -0.44315122 18.39263278 +H 6.07629557 -0.64682933 18.30322534 +H 7.14716126 -1.75028099 17.40623935 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 223, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73138e-05,'m^2/(molecule*s)'), n=0.100891, Ea=(67.7298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02722, dn = +|- 0.00345971, dEa = +|- 0.0217892 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00110436 1.6663593 12.61256486 +Pt 2.84567891 1.66714212 12.61478711 +Pt 5.66926437 1.66137626 12.60713967 +Pt 1.42247792 4.10875792 12.59473755 +Pt 4.2512862 4.10050703 12.60869492 +Pt 7.08737839 4.10091352 12.60760375 +Pt 2.83139521 6.5661232 12.60165875 +Pt 5.66969703 6.55905619 12.57308583 +Pt 8.50678732 6.56641202 12.60128299 +Pt 0.02925499 0.03832838 14.91660543 +Pt 2.83013408 0.03837226 14.9176162 +Pt 5.67683235 0.02614738 14.96477681 +Pt 1.43049871 2.49729083 14.9248407 +Pt 4.21887388 2.49465403 15.01860559 +Pt 7.13648112 2.49500971 15.01021749 +Pt 2.83955715 4.96202784 14.92092498 +Pt 5.67630035 4.98794503 14.9009349 +Pt 8.51365152 4.96277885 14.920265 +C 5.72314126 2.09294075 18.97560407 +C 5.70271007 2.13102106 17.65927083 +C 5.68091144 2.20415536 16.36400809 +H 5.70631758 1.15305695 19.52034686 +H 5.7596092 3.00517308 19.56511874 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 224, +label = "O=CC[Pt] + C=C=[Pt] <=> C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.62455e-15,'m^2/(molecule*s)'), n=1.79223, Ea=(69.7073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03485, dn = +|- 0.00441305, dEa = +|- 0.0277933 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0047913 1.67141699 12.58847693 +Pt 2.83748955 1.6439787 12.58006638 +Pt 5.67826944 1.63614762 12.6249456 +Pt 1.42460074 4.10922844 12.60323364 +Pt 4.25675196 4.09646818 12.61815648 +Pt 7.04153977 4.08209485 12.71625014 +Pt 2.84126767 6.5406196 12.59699233 +Pt 5.67379502 6.53545441 12.61895953 +Pt 8.52327604 6.555246 12.62131216 +Pt 0.06141522 0.05891258 14.89076121 +Pt 2.85631328 0.01971488 14.90625666 +Pt 5.66185437 -0.03507459 15.03789028 +Pt 1.45219669 2.48684918 14.90003816 +Pt 4.25034161 2.44648619 14.89734043 +Pt 7.08979793 2.56106358 15.09596617 +Pt 2.84817523 4.88662537 14.98625978 +Pt 5.63221624 4.94292783 15.15183407 +Pt 8.51065815 4.93290421 14.9422052 +O 2.7579072 4.70071792 17.99625222 +C 5.00416701 5.2148549 17.13319854 +C 3.49971394 5.31684867 17.26093038 +H 5.471718 6.14399201 17.46581453 +H 5.34075249 4.36268153 17.72632964 +H 3.14630521 6.5745076 16.99631923 +C 7.15220013 1.66123631 17.05474356 +C 7.1639104 0.422196 16.30615934 +H 6.24393611 1.90401036 17.60541978 +H 8.06959873 1.94321186 17.57114019 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 225, +label = "CC(C)[Pt] + C=CC#[Pt] <=> CC(C)=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71459e-19,'m^2/(molecule*s)'), n=2.59798, Ea=(218.419,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01634, dn = +|- 0.00208831, dEa = +|- 0.0131521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01554339 1.61713446 12.66567908 +Pt 2.83158604 1.62803535 12.57528676 +Pt 5.68556686 1.63677625 12.63033536 +Pt 1.41832661 4.08073099 12.57581518 +Pt 4.24741452 4.08040964 12.58251729 +Pt 7.08281109 4.04663905 12.62478752 +Pt 2.85859967 6.54682236 12.64073253 +Pt 5.63917659 6.54616111 12.63109783 +Pt 8.49401958 6.53208476 12.564095 +Pt -0.01121148 -0.04094378 15.08268986 +Pt 2.86261654 -0.01299728 14.90443435 +Pt 5.61762033 -0.01801698 14.90266613 +Pt 1.42290432 2.4598392 14.89293306 +Pt 4.22835984 2.43885602 14.8945596 +Pt 7.05518251 2.48163404 15.17725108 +Pt 2.81318276 4.8577458 14.90922686 +Pt 5.67927157 4.86666326 14.89276831 +Pt 8.49636863 4.910402 14.89634617 +C 8.09846933 3.30469532 17.93196568 +C 5.83757928 2.14560731 17.96279434 +C 7.15968027 2.33336862 17.2391526 +H 7.74215185 4.33114212 17.79109252 +H 9.11481886 3.255696 17.53517672 +H 8.12966662 3.10240099 19.01128806 +H 5.268972 1.29717588 17.57707444 +H 6.00552485 2.00123683 19.03863906 +H 5.22033569 3.0433356 17.83793346 +H 7.72068818 1.25065928 17.27116843 +C 0.70691437 -0.43324412 18.07838926 +C 0.35074499 -0.18302972 19.36315544 +C 0.0789396 0.07733049 16.92209909 +H 1.52092333 -1.12795277 17.86073564 +H -0.46400027 0.48446929 19.61027283 +H 0.87483017 -0.65749032 20.18210614 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 226, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24544e-09,'m^2/(molecule*s)'), n=1.58176, Ea=(156.2,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01657, dn = +|- 0.00211728, dEa = +|- 0.0133346 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03023601 1.63435177 12.58508141 +Pt 2.85236706 1.64197844 12.60828381 +Pt 5.64104362 1.66001876 12.6299397 +Pt 1.3821299 4.09456907 12.59976488 +Pt 4.25200635 4.08008049 12.60124869 +Pt 7.07136355 4.09892872 12.66338838 +Pt 2.81500065 6.55558823 12.55764634 +Pt 5.64888762 6.48821315 12.65356548 +Pt 8.48324072 6.5345831 12.60265423 +Pt -0.02963635 0.0051037 14.91462359 +Pt 2.78591897 0.000987 14.90929884 +Pt 5.64331587 0.0223566 14.89344426 +Pt 1.37002987 2.41055855 14.86833067 +Pt 4.09033548 2.40893635 15.07540098 +Pt 7.12034414 2.39053147 14.97599216 +Pt 2.80471048 4.95430886 14.81865265 +Pt 5.59295148 4.97028976 15.12274813 +Pt 8.53948344 4.95476279 14.99627283 +C 3.94206836 3.02810536 17.19203613 +C 5.1140722 3.56910364 16.62945554 +C 6.46741283 3.37572342 16.56378274 +H 4.05732629 2.19307221 17.87930202 +H 3.05091592 3.62960266 17.32204703 +H 7.4284697 3.9691511 17.1264162 +N 8.51845066 4.81451921 16.94834915 +H 8.37700271 5.75116947 17.35805904 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 227, +label = "[Pt]CCC#[Pt] + CC=C[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.437e-08,'m^2/(molecule*s)'), n=0.581395, Ea=(85.4506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01575, dn = +|- 0.00201305, dEa = +|- 0.0126781 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0251807 1.67842331 12.58501535 +Pt 2.85381878 1.64926809 12.6056452 +Pt 5.66490615 1.61354225 12.66182764 +Pt 1.43690276 4.10063844 12.60426221 +Pt 4.2543645 4.08669836 12.66475068 +Pt 7.03688679 4.08828689 12.64892756 +Pt 2.83203921 6.54030155 12.5955688 +Pt 5.67849768 6.51458751 12.6013005 +Pt 8.52517292 6.54896553 12.62344593 +Pt 0.03024375 0.06256433 14.81296622 +Pt 2.84976408 0.01070841 14.89463133 +Pt 5.70095668 -0.09872807 15.15238587 +Pt 1.41296785 2.43149643 14.90464287 +Pt 4.205748 2.36870179 15.04268721 +Pt 7.12563891 2.39995716 15.09235669 +Pt 2.78376921 4.8831311 14.98810537 +Pt 5.62222637 5.02897648 15.18984942 +Pt 8.47282168 4.87754999 14.8716288 +C 5.53818127 3.69020457 17.56260582 +C 5.316265 5.13234015 17.16143478 +C 5.63760885 3.13884576 16.15048213 +H 4.74749629 3.22966665 18.16844048 +H 6.48606387 3.58975076 18.1094079 +H 5.62112389 5.96743663 17.79354644 +H 3.88024349 5.36528575 17.21190765 +C 0.85768015 6.71502838 18.12470767 +C 2.03006918 6.68420589 17.1479515 +C 2.66401718 5.35441348 16.96037404 +H 0.11954453 5.94613101 17.88453837 +H 1.22381369 6.53543821 19.14485395 +H 0.35556403 7.6841705 18.10779343 +H 2.75746865 7.47296049 17.36046675 +H 2.26962796 4.52805869 17.56122869 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 228, +label = "O=CC[Pt] + C=[Pt] <=> C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28198e-10,'m^2/(molecule*s)'), n=0.203455, Ea=(48.4626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00331, dn = +|- 0.000425797, dEa = +|- 0.00268166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00143419 1.63816899 12.57013413 +Pt 2.83493043 1.64130809 12.57817749 +Pt 5.66004633 1.64403754 12.57772075 +Pt 1.43497413 4.09868443 12.6155912 +Pt 4.24301275 4.12239932 12.69081227 +Pt 7.05458829 4.0995457 12.61952593 +Pt 2.83194689 6.52835026 12.61966563 +Pt 5.66115021 6.52363584 12.62580859 +Pt 8.49276419 6.54056312 12.58567773 +Pt 0.00703961 0.02829077 14.89785796 +Pt 2.84054059 0.01762013 14.8998461 +Pt 5.65854984 0.03163992 14.8961754 +Pt 1.40743518 2.42805618 14.90069333 +Pt 4.2529013 2.43648896 14.90521683 +Pt 7.09106391 2.44532255 14.9102347 +Pt 2.83001026 4.89356417 15.08416255 +Pt 5.69571992 4.90565826 15.14001551 +Pt 8.48742497 4.90146178 14.8965835 +O 5.12213986 3.04766167 18.43444419 +C 5.87804183 5.03121121 17.24766078 +C 4.91974405 4.09295534 17.86818916 +H 5.61498861 6.06424968 17.48354123 +H 6.89843628 4.79081504 17.54475622 +H 3.81438126 4.46123227 17.73778067 +C 10.93442491 5.04205732 16.96382487 +H 10.34761193 4.28470491 17.48305773 +H 11.03213088 5.9987539 17.47841867 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 229, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.7678e-13,'m^2/(molecule*s)'), n=1.69266, Ea=(62.7614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02306, dn = +|- 0.00293767, dEa = +|- 0.0185014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01800833 1.61538406 12.624897 +Pt 2.8426779 1.63835273 12.57684466 +Pt 5.68051859 1.63958725 12.58192123 +Pt 1.42631349 4.08896511 12.56983065 +Pt 4.27619507 4.09892429 12.61593068 +Pt 7.06999683 4.10993423 12.63369882 +Pt 2.86438318 6.55035161 12.62006014 +Pt 5.66541485 6.52558277 12.66176517 +Pt 8.51035446 6.53764797 12.5746627 +Pt 0.02435027 0.07235104 15.02858204 +Pt 2.89049966 0.0207505 14.88508009 +Pt 5.67733921 0.01575158 14.89678776 +Pt 1.47492479 2.49841254 14.91645203 +Pt 4.27593644 2.45176749 14.89477861 +Pt 7.11276377 2.47957567 14.8977524 +Pt 2.85497763 4.9070013 14.8908186 +Pt 5.73078088 4.88030846 15.12731588 +Pt 8.55975034 4.92152762 14.91948199 +C 4.92909078 4.00236781 17.9934959 +C 5.71610785 4.97332728 17.15025657 +H 3.87273058 3.96483058 17.7197391 +H 5.00954919 4.28353466 19.05287978 +H 5.32805149 2.9831055 17.89899985 +H 6.72618711 5.14197954 17.53945433 +H 5.09238954 6.15807481 17.18469639 +N 0.24596839 -0.03555134 17.10090476 +C -0.90373381 0.09417727 18.01180484 +H -1.35635871 1.08528197 17.91634871 +H -1.65223486 -0.65624035 17.75989378 +H -0.57283338 -0.05014075 19.04616157 +H 0.96997058 0.63676402 17.36408755 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 230, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4394e-10,'m^2/(molecule*s)'), n=1.93407, Ea=(49.5519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00523, dn = +|- 0.000672086, dEa = +|- 0.00423278 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03727296 1.61202585 12.61918775 +Pt 2.86658199 1.63482936 12.57479936 +Pt 5.69981863 1.63996699 12.575745 +Pt 1.47805036 4.0822967 12.59742929 +Pt 4.29011491 4.10285298 12.64150404 +Pt 7.07086952 4.1057064 12.65605466 +Pt 2.88006224 6.53679277 12.60602133 +Pt 5.69726968 6.51901121 12.64530933 +Pt 8.53457674 6.53550774 12.57230523 +Pt 0.12820317 -0.00560883 15.01798918 +Pt 2.96364279 0.02277013 14.88766151 +Pt 5.74844189 0.01409283 14.88628735 +Pt 1.50823605 2.43308077 14.93251849 +Pt 4.33103007 2.43429019 14.88170087 +Pt 7.18799511 2.41270941 14.9174099 +Pt 2.84524563 4.88655774 15.01231071 +Pt 5.83205978 4.8758462 15.20623993 +Pt 8.61179557 4.88246749 14.86744102 +C 7.20782097 5.25348558 17.9870647 +C 5.44943215 3.50672112 17.85928535 +C 6.01864493 4.60615782 17.31411691 +H 7.01463542 5.38191191 19.05786767 +H 7.46039554 6.22634615 17.56416855 +H 8.07815975 4.6031723 17.87108025 +H 5.87022793 3.08150086 18.76834642 +H 4.55123827 3.04151128 17.47346423 +C 2.62561483 5.53834612 17.97428501 +C 3.37577821 5.50218026 16.86236764 +C 4.7407994 5.95930436 16.70318633 +H 3.07118569 5.85250858 18.91613537 +H 1.58660588 5.25119436 17.98784381 +H 5.15636574 6.68466493 17.40403765 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 231, +label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03578e-07,'m^2/(molecule*s)'), n=0.258627, Ea=(17.0885,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03039, dn = +|- 0.00385751, dEa = +|- 0.0242945 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *2 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *1 X u0 p0 c0 {6,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00084777 1.65838838 12.66375121 +Pt 2.8212518 1.64206403 12.61114126 +Pt 5.68652714 1.64391974 12.6140118 +Pt 1.42082864 4.07076147 12.62313857 +Pt 4.24958191 4.08644043 12.58621385 +Pt 7.08401621 4.07287667 12.61898708 +Pt 2.83538181 6.54068036 12.57743144 +Pt 5.66636962 6.54476667 12.57523764 +Pt 8.49993493 6.53918241 12.57058895 +Pt 0.00870753 -0.02060296 14.89191661 +Pt 2.854566 -0.01736065 14.90680264 +Pt 5.66463774 -0.01568576 14.90979938 +Pt 1.4651963 2.44854875 15.04044044 +Pt 4.25635564 2.44979676 14.89877061 +Pt 7.05523985 2.45611743 15.06707853 +Pt 2.84900338 4.92262602 14.90902969 +Pt 5.6629903 4.92756944 14.89014363 +Pt 8.50747048 4.93112124 14.89990778 +O 6.06689215 4.33894217 18.3198879 +C 7.15490727 2.36321294 17.21389944 +C 6.51789238 3.41139328 17.78900428 +H 6.78169401 1.3996868 17.56661587 +H 8.34988905 2.44800338 17.35790462 +N 1.41077386 2.40313173 17.10747079 +H 1.85943898 1.54014091 17.41667431 +H 1.97889444 3.17141907 17.46580466 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 232, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.62809e-17,'m^2/(molecule*s)'), n=2.60446, Ea=(46.3527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02698, dn = +|- 0.00343012, dEa = +|- 0.0216028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00173444 1.64189233 12.57382763 +Pt 2.85621359 1.62507944 12.60187526 +Pt 5.69624622 1.63984889 12.63319827 +Pt 1.4163455 4.0608028 12.60092767 +Pt 4.28274184 4.08622183 12.63906793 +Pt 7.05694918 4.06085076 12.71384454 +Pt 2.83148762 6.52689188 12.58429702 +Pt 5.68170198 6.50050233 12.61679052 +Pt 8.46380602 6.54468982 12.63342583 +Pt -0.03105278 -0.02155915 14.85312395 +Pt 2.88830514 -0.00986559 15.06560589 +Pt 5.66906887 -0.02310963 14.91252809 +Pt 1.45288947 2.45051705 14.95965283 +Pt 4.29518972 2.44422287 14.91964578 +Pt 7.11774876 2.42516596 15.16250403 +Pt 2.83778587 4.88586927 14.89324484 +Pt 5.69779135 4.900571 15.204824 +Pt 8.53648591 4.90072847 14.92162735 +C 4.59577636 4.89675127 18.08327086 +C 5.73966348 5.20370607 17.16016302 +H 4.49012589 3.80370642 18.12859889 +H 3.64406328 5.29163077 17.72195191 +H 4.79280239 5.26208515 19.09713105 +H 6.73389414 5.05277888 17.59156141 +H 5.86757768 6.62660143 17.20723579 +C -0.46438832 1.82251689 17.00496979 +C 0.69659989 1.11670895 16.4075335 +C 1.90739373 0.43797772 16.84219298 +H -1.16782516 1.17584305 17.53508413 +H -0.21591167 2.72041262 17.57591151 +H 2.51517085 0.84730113 17.6556117 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 233, +label = "O=CC[Pt] + C=C[Pt] <=> O=CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60264e-14,'m^2/(molecule*s)'), n=1.66188, Ea=(58.4865,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01831, dn = +|- 0.00233825, dEa = +|- 0.0147263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01505171 1.64275961 12.60189068 +Pt 2.83385615 1.62696232 12.60660263 +Pt 5.6725549 1.62413803 12.58466112 +Pt 1.4224877 4.03547591 12.63107835 +Pt 4.27739653 4.09705198 12.62840147 +Pt 7.06067743 4.09197969 12.64443269 +Pt 2.81886516 6.51182109 12.56065587 +Pt 5.67413143 6.52039364 12.62928846 +Pt 8.47681852 6.52838327 12.62112263 +Pt -0.06413298 -0.01315072 14.83299597 +Pt 2.86854249 -0.00720675 14.99945019 +Pt 5.67610857 -0.02522389 14.90483392 +Pt 1.43470288 2.37588157 15.15364552 +Pt 4.2797285 2.45223139 14.88134965 +Pt 7.08669025 2.43396419 14.91712651 +Pt 2.82241646 4.87261749 14.91561339 +Pt 5.68758667 4.94822474 15.14835933 +Pt 8.54075135 4.85392173 14.9170751 +O 4.36788713 4.11145723 18.60727939 +C 5.76569182 5.26664119 17.11439925 +C 4.49010262 5.0786073 17.86858522 +H 6.64595159 4.851014 17.61182358 +H 6.07514772 6.59793738 17.19904434 +H 3.6722054 5.80180433 17.69899593 +C 1.67663513 1.55160215 17.10830842 +C 2.50630408 0.3334976 16.94695115 +H 2.17826721 2.31373099 17.71155232 +H 0.65424758 1.38363365 17.45014428 +H 3.37878123 0.20577076 17.59356546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 234, +label = "[Pt]NN=O + O=C=C[Pt] <=> O=C=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.15351e-11,'m^2/(molecule*s)'), n=0.536792, Ea=(64.5313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01809, dn = +|- 0.00230949, dEa = +|- 0.0145451 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04590665 1.62929722 12.67595505 +Pt 2.80982139 1.59010562 12.59518156 +Pt 5.68258496 1.6128634 12.64917125 +Pt 1.41452151 4.051867 12.5827174 +Pt 4.26339886 4.07771611 12.57666297 +Pt 7.08636314 4.06921535 12.59984427 +Pt 2.81933716 6.5275557 12.612509 +Pt 5.65981155 6.51889743 12.62553922 +Pt 8.50401901 6.54101583 12.59253655 +Pt 0.02202973 -0.0621575 14.94480921 +Pt 2.84209461 -0.04982099 15.0389213 +Pt 5.74897646 -0.00880787 15.06100627 +Pt 1.45083794 2.38245624 14.93161149 +Pt 4.19364935 2.38034493 14.88267994 +Pt 7.12079358 2.41100348 15.08149173 +Pt 2.82902 4.83391138 14.90277953 +Pt 5.55950618 4.80991871 14.91123293 +Pt 8.58808503 4.85503914 14.88251161 +O 6.66877659 2.4663967 18.0433339 +N 6.18756594 4.40316559 16.97401613 +N 6.69922903 3.07502096 16.98271172 +H 5.59331987 4.5215439 17.80317465 +O 9.81864629 6.94871926 17.99454073 +C 8.09346261 6.14808946 16.39365363 +C 9.27568931 6.76427636 16.94799294 +H 7.08832025 5.19612189 16.97111302 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 235, +label = "CC(O)[Pt] + C=C=[Pt] <=> CC(O)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75655e-14,'m^2/(molecule*s)'), n=1.68684, Ea=(78.5677,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01491, dn = +|- 0.00190644, dEa = +|- 0.0120067 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00612135 1.64147759 12.61557357 +Pt 2.83282292 1.63207378 12.61049281 +Pt 5.68781212 1.65415456 12.64097153 +Pt 1.42061507 4.07261713 12.61363239 +Pt 4.2506376 4.08854072 12.59217244 +Pt 7.0805849 4.06677117 12.63661122 +Pt 2.84834888 6.54568485 12.61362646 +Pt 5.6687082 6.54288251 12.61053372 +Pt 8.46377373 6.56388697 12.61762636 +Pt -0.0462153 -0.01246991 14.97651511 +Pt 2.8990045 -0.03766507 15.08266647 +Pt 5.658088 -0.01175056 14.91127209 +Pt 1.41317807 2.50145268 14.97601643 +Pt 4.23641268 2.46542333 14.90950952 +Pt 7.02379346 2.48043398 15.15504452 +Pt 2.8321093 4.90903338 14.92561019 +Pt 5.65139648 4.9102852 14.90807726 +Pt 8.51443274 4.92023292 14.91856347 +O 7.76204068 3.51344029 17.8055147 +C 6.52863437 1.52761038 18.08423214 +C 7.39675261 2.3670759 17.17757959 +H 5.53444332 1.98540966 18.1356781 +H 6.95325565 1.51109461 19.09285327 +H 6.42492038 0.51216847 17.70396883 +H 8.53104891 1.63022318 17.0164001 +H 8.21181174 4.10875222 17.15825591 +C 2.12975131 0.40145233 17.04361826 +C 1.03999327 1.03393958 16.32250316 +H 2.81163991 1.05949655 17.58236492 +H 1.90176532 -0.52247662 17.57462019 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 236, +label = "CC(O)[Pt] + C=CC#[Pt] <=> CC(O)=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00612e-20,'m^2/(molecule*s)'), n=2.6171, Ea=(104.222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02283, dn = +|- 0.00290827, dEa = +|- 0.0183162 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00340251 1.64846839 12.61457025 +Pt 2.83956533 1.62385595 12.61727969 +Pt 5.69538194 1.65468164 12.62398995 +Pt 1.43867359 4.05438909 12.61995303 +Pt 4.26239339 4.09599419 12.57453173 +Pt 7.09030164 4.07131229 12.62835063 +Pt 2.86200343 6.53861127 12.59841845 +Pt 5.69247789 6.55593019 12.635155 +Pt 8.4682103 6.55953523 12.62215953 +Pt -0.07436771 0.00693625 14.94140448 +Pt 2.97206625 -0.08864365 15.1679004 +Pt 5.69565361 -0.02135843 14.8774622 +Pt 1.44525842 2.47613615 15.0105222 +Pt 4.25940152 2.47936548 14.87172012 +Pt 7.02368169 2.49362785 15.14148638 +Pt 2.85582858 4.90092666 14.92375576 +Pt 5.66026981 4.90176778 14.89462996 +Pt 8.55739392 4.88218503 14.90687691 +O 7.80289247 3.55427635 17.77500689 +C 6.50525316 1.61999936 18.10963639 +C 7.39856305 2.39914923 17.1765748 +H 5.55540445 2.15121099 18.21261374 +H 6.97169176 1.5606583 19.09847657 +H 6.31915539 0.61871141 17.72346093 +H 8.45149454 1.64418904 17.02511749 +H 8.28066182 4.10131271 17.10274526 +C 10.3527182 0.17880393 17.10646981 +C 11.72216655 0.46925214 17.29056134 +C 9.46250469 1.01917589 16.32568467 +H 9.93571825 -0.72870343 17.53697774 +H 12.32787649 -0.22931625 17.85628461 +H 12.05600178 1.49888244 17.27800821 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 237, +label = "O=CC[Pt] + C=C=[Pt] <=> O=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.7877e-14,'m^2/(molecule*s)'), n=1.76078, Ea=(124.226,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02566, dn = +|- 0.00326376, dEa = +|- 0.0205551 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00922493 1.62916454 12.60447492 +Pt 2.8264092 1.62498614 12.60668696 +Pt 5.66662524 1.63039769 12.5857218 +Pt 1.41825011 4.05113921 12.61414766 +Pt 4.26974097 4.08994186 12.62523777 +Pt 7.05932663 4.09221131 12.63063831 +Pt 2.85117837 6.5456949 12.61510865 +Pt 5.66652098 6.51779985 12.63080687 +Pt 8.48180034 6.54547941 12.61796784 +Pt -0.01859322 -0.01615414 15.00069788 +Pt 2.86195889 -0.02904736 15.01153176 +Pt 5.66839464 -0.00949618 14.91780368 +Pt 1.41950838 2.5183694 15.0571219 +Pt 4.25217822 2.419112 14.89248444 +Pt 7.07966315 2.4254887 14.90069237 +Pt 2.81237633 4.89843782 14.90278934 +Pt 5.66141575 4.8651894 15.10184275 +Pt 8.51250385 4.89902433 14.91093283 +O 4.55921626 4.00086425 18.77792089 +C 5.67106575 5.13826383 17.0607714 +C 4.47063995 4.80850804 17.86087078 +H 6.62804769 4.99419719 17.56790597 +H 5.63940411 6.68791906 17.07917698 +H 3.51230182 5.28802633 17.5836564 +C 1.428517 1.6981163 17.03112704 +C 1.42000497 0.38097636 16.40229527 +H 0.51988523 1.99231988 17.55704855 +H 2.33991205 1.98840177 17.55630537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 238, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.23256e-10,'m^2/(molecule*s)'), n=1.46646, Ea=(80.6633,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02324, dn = +|- 0.00295933, dEa = +|- 0.0186378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01344561 1.64231593 12.63318111 +Pt 2.85001545 1.65691473 12.62863879 +Pt 5.65588795 1.63386022 12.61373226 +Pt 1.41289419 4.0890359 12.57709728 +Pt 4.25520319 4.08057908 12.62621652 +Pt 7.06332592 4.08858527 12.61475203 +Pt 2.84198179 6.54598892 12.60876541 +Pt 5.63925703 6.54187134 12.65053027 +Pt 8.49368701 6.55144599 12.59484241 +Pt 0.03647053 -0.0060944 15.11501829 +Pt 2.83256022 0.01480698 14.92829441 +Pt 5.63823746 -0.07709493 14.97570745 +Pt 1.4365446 2.46583381 14.91997616 +Pt 4.20880658 2.42253072 15.08544755 +Pt 7.08105674 2.47624292 15.01689004 +Pt 2.81419228 4.86103248 14.89149499 +Pt 5.67061491 5.01675209 15.03359135 +Pt 8.50576391 4.89641384 14.89357569 +C 5.39606658 4.97557913 18.14600393 +C 5.5051626 4.3348817 16.97497568 +C 5.5243217 3.02171303 16.50091548 +H 5.37343059 6.05449602 18.213561 +H 5.31471828 4.40367715 19.06543863 +O 6.80601717 0.95819983 17.44462088 +C 7.03686371 0.71707716 16.20192778 +H 6.11036467 1.86681984 17.33953588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 239, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.8802e-07,'m^2/(molecule*s)'), n=0.349891, Ea=(90.0897,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02418, dn = +|- 0.00307837, dEa = +|- 0.0193875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02859637 1.65919501 12.63341345 +Pt 2.82663414 1.64301777 12.56753957 +Pt 5.68930931 1.60394658 12.64823276 +Pt 1.45476514 4.10606865 12.61881751 +Pt 4.25028915 4.10892248 12.58109977 +Pt 7.09814063 4.06721296 12.62160093 +Pt 2.80982846 6.53393902 12.71803927 +Pt 5.65568216 6.55954027 12.56925628 +Pt 8.51667455 6.55467835 12.61814734 +Pt 0.05077391 0.0578022 14.92199984 +Pt 2.84574402 0.02248195 14.88714994 +Pt 5.74939077 -0.06005802 15.17391043 +Pt 1.42817758 2.44973591 14.91106026 +Pt 4.26783131 2.38830921 14.86169293 +Pt 7.11457257 2.5331426 15.1572368 +Pt 2.92614382 4.83187408 15.21040995 +Pt 5.74701369 4.99883567 14.90897025 +Pt 8.5888627 4.91642615 14.88890972 +C 5.19039257 3.58772425 17.39121109 +C 6.60567162 3.07942102 17.00463533 +C 4.51929709 3.947956 16.08817536 +H 4.60509553 2.82430647 17.92457748 +H 5.26672015 4.46201528 18.05111124 +H 7.40532526 3.56915704 17.56998801 +N 6.23502611 0.51348319 17.90218646 +N 5.60980878 -0.25227029 17.13079664 +H 6.1452869 0.33432143 18.90553594 +H 6.61337606 1.50856686 17.55960572 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 240, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89932e-08,'m^2/(molecule*s)'), n=0.620185, Ea=(131.971,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01451, dn = +|- 0.00185562, dEa = +|- 0.0116866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00905551 1.65442626 12.61546962 +Pt 2.85325949 1.71048342 12.61169889 +Pt 5.63885068 1.62131567 12.60339488 +Pt 1.36090022 4.13039826 12.63952075 +Pt 4.26011424 4.11056991 12.63322046 +Pt 7.05820774 4.13464076 12.58215471 +Pt 2.83190054 6.55441945 12.59937583 +Pt 5.61207507 6.57592928 12.65915701 +Pt 8.49511323 6.56335768 12.65930004 +Pt -0.02908185 0.10015324 15.14860218 +Pt 2.81256883 0.1221491 14.86646419 +Pt 5.59602314 -0.1656749 14.98596562 +Pt 1.44901502 2.46348809 14.95325252 +Pt 4.28261088 2.44253419 15.15074922 +Pt 7.09499711 2.47021668 14.81184171 +Pt 2.80525848 4.82523158 14.86570832 +Pt 5.58976945 5.1117283 15.01318118 +Pt 8.45807298 4.81805659 15.12103819 +C 6.05740524 4.21563252 16.98161353 +C 7.13491549 5.08715037 16.61822645 +C 5.86894132 2.94290738 16.321845 +H 5.41867731 4.48203243 17.82423297 +H 7.28887603 5.95348877 17.26040339 +N 6.94842226 0.02878389 16.44999097 +C 6.69386235 0.71983619 17.60585456 +H 7.57657185 0.97985538 18.19796399 +H 5.878254 0.28919834 18.19695321 +H 6.19650174 1.82030655 17.24069624 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 241, +label = "O=CC[Pt] + N=[Pt] <=> O=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.18253e-12,'m^2/(molecule*s)'), n=0.736587, Ea=(125.799,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02303, dn = +|- 0.0029331, dEa = +|- 0.0184726 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00148602 1.62937203 12.58746422 +Pt 2.82698416 1.62655945 12.59078606 +Pt 5.66079348 1.63513857 12.58862169 +Pt 1.41339558 4.11076233 12.55792938 +Pt 4.25180248 4.08932402 12.60821226 +Pt 7.06434226 4.09051149 12.61160273 +Pt 2.85107635 6.56727336 12.64746449 +Pt 5.66132265 6.51254533 12.63553351 +Pt 8.46676839 6.56633696 12.64753291 +Pt -0.03529712 -0.01076559 15.00234015 +Pt 2.85666501 -0.01561784 15.01410317 +Pt 5.65265292 -0.00493392 14.93422707 +Pt 1.40815319 2.52546646 14.85793207 +Pt 4.22798876 2.42621219 14.90131554 +Pt 7.08315005 2.42943749 14.90594454 +Pt 2.80231343 4.89904534 14.91386398 +Pt 5.65485052 4.79197382 15.03348464 +Pt 8.49806302 4.89299883 14.91635003 +O 4.51111053 4.00084271 18.94817974 +C 5.62987348 4.91846334 17.07232588 +C 4.44227413 4.50086698 17.83202849 +H 6.56467517 4.61538226 17.55008786 +H 5.61773424 6.29701395 17.02732416 +H 3.44853667 4.70301839 17.35881418 +N 5.65446327 7.45571271 16.48065025 +H 5.6536103 8.27945134 17.09501878 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 242, +label = "O=CC[Pt] + OO[Pt] <=> O=CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97714e-17,'m^2/(molecule*s)'), n=1.67562, Ea=(47.8847,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02381, dn = +|- 0.00303131, dEa = +|- 0.0190911 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00955448 1.65105204 12.57711592 +Pt 2.83826178 1.63672624 12.61023543 +Pt 5.66883128 1.65482083 12.58509375 +Pt 1.42703519 4.10314048 12.56948299 +Pt 4.27184377 4.11980373 12.62182667 +Pt 7.07457508 4.11235698 12.60981467 +Pt 2.83769461 6.55628386 12.57760542 +Pt 5.6768747 6.53730318 12.65494319 +Pt 8.49003063 6.56500203 12.60631692 +Pt -0.02296701 0.06545437 14.89981637 +Pt 2.84866459 0.09127295 14.97606016 +Pt 5.67886328 0.05410963 14.90763802 +Pt 1.40670857 2.519336 14.91053067 +Pt 4.25220491 2.5134304 14.90394449 +Pt 7.09259194 2.48770605 14.89800509 +Pt 2.80238895 4.95646621 14.91021219 +Pt 5.63232099 4.93659446 15.07953639 +Pt 8.51606832 4.93725866 14.88464169 +O 4.43956091 4.15505077 18.89289799 +C 5.75156837 4.90118296 17.08378483 +C 4.52388078 4.86429788 17.89206759 +H 6.52723678 4.23541549 17.47626074 +H 6.39640668 6.24966405 17.27370153 +H 3.67757477 5.50842957 17.57874125 +O 3.76829958 0.0602207 18.02417568 +O 2.58202951 -0.06935049 17.15651233 +H 3.53401362 0.87358896 18.51133178 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 243, +label = "[Pt]CCC#[Pt] + C=C(C)[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08221e-11,'m^2/(molecule*s)'), n=1.62348, Ea=(96.5979,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02641, dn = +|- 0.00335799, dEa = +|- 0.0211486 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00985286 1.63008443 12.64937698 +Pt 2.8549013 1.6284295 12.61423769 +Pt 5.6805166 1.64004095 12.65151013 +Pt 1.4084617 4.10985954 12.55190903 +Pt 4.2466388 4.06575848 12.60261823 +Pt 7.09342801 4.04479198 12.63815395 +Pt 2.83229714 6.565514 12.63573631 +Pt 5.66508028 6.54916259 12.597059 +Pt 8.46968207 6.57215364 12.64991392 +Pt 0.02041362 -0.06590874 15.04613595 +Pt 2.749051 0.02660221 15.15929423 +Pt 5.65199538 -0.04138269 15.04596669 +Pt 1.48772243 2.51737628 14.81925009 +Pt 4.25216441 2.49107068 15.06498541 +Pt 7.26015265 2.50243504 15.21869164 +Pt 2.83543375 4.9053813 14.88837352 +Pt 5.68821983 4.90797257 14.8545571 +Pt 8.51751045 4.95804929 14.90775029 +C 6.09849533 1.76927574 17.57809308 +C 7.46529091 2.2815192 17.18215334 +C 5.57981556 1.55845784 16.1695593 +H 6.08086344 0.86861404 18.20337987 +H 5.53766261 2.55671541 18.10068412 +H 8.05423959 2.9340253 17.82764991 +H 8.36348908 1.10805964 17.2349015 +C -0.09021187 -0.9865262 17.99373198 +C 1.95417698 0.28704883 17.11724414 +C 0.48336722 0.04851073 17.04529699 +H 0.4174125 -1.94242628 17.82124906 +H -1.15643954 -1.15345076 17.84373784 +H 0.09092601 -0.68939644 19.0347179 +H 2.47380363 -0.44197493 17.74675828 +H 2.23092076 1.30898336 17.38567905 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 244, +label = "O=CC[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.69691e-16,'m^2/(molecule*s)'), n=2.62164, Ea=(49.2755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02494, dn = +|- 0.0031738, dEa = +|- 0.0199885 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00249493 1.62554599 12.6201566 +Pt 2.82807122 1.64673825 12.57723315 +Pt 5.66136143 1.65323597 12.58284156 +Pt 1.41631504 4.1111068 12.57194148 +Pt 4.25923166 4.11516877 12.62342282 +Pt 7.06155414 4.12233878 12.6043647 +Pt 2.84458053 6.56495049 12.62340809 +Pt 5.64096378 6.5397272 12.68081434 +Pt 8.48911246 6.55646888 12.57554264 +Pt -0.00673395 0.1124239 15.06458236 +Pt 2.84563868 0.04123885 14.90078172 +Pt 5.63455225 0.03835161 14.90031387 +Pt 1.4293553 2.52746596 14.90209268 +Pt 4.22666739 2.47101053 14.90027554 +Pt 7.06688011 2.51460581 14.88011892 +Pt 2.81208699 4.93104559 14.9053146 +Pt 5.64779627 4.90641345 15.1198059 +Pt 8.50170727 4.9487007 14.90654204 +O 3.7136383 4.11702617 18.33315798 +C 5.81586758 4.67677253 17.20846846 +C 4.46100675 4.8746277 17.77197192 +H 6.48577255 5.48023136 17.51949562 +H 6.20221775 3.68391288 17.45556313 +H 4.15587285 6.17961101 17.53681328 +N -0.01128747 0.03188952 17.08312801 +C 0.27629279 0.90646195 17.96469971 +H 0.48565319 1.94096869 17.69232208 +H 0.31921306 0.62206912 19.01632706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 245, +label = "[Pt]CCC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.2191e-08,'m^2/(molecule*s)'), n=0.434322, Ea=(91.9601,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0108, dn = +|- 0.00138352, dEa = +|- 0.00871335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *4 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01035322 1.64923526 12.63998646 +Pt 2.87387032 1.64818639 12.58694672 +Pt 5.70445771 1.62720502 12.67875551 +Pt 1.44029965 4.09340049 12.59390835 +Pt 4.2519461 4.0954008 12.61102956 +Pt 7.11056342 4.07108335 12.62715014 +Pt 2.81519248 6.55736777 12.68825073 +Pt 5.67037057 6.55186344 12.55837002 +Pt 8.5363052 6.54646994 12.61798332 +Pt 0.11525572 -0.00793037 14.92258525 +Pt 2.84655877 -0.00688386 14.8761333 +Pt 5.74575996 -0.04605068 15.34689983 +Pt 1.49056637 2.4117815 14.87889645 +Pt 4.26857926 2.47681796 14.96913603 +Pt 7.23547997 2.47441752 15.26567681 +Pt 2.95390265 4.8678671 15.03318113 +Pt 5.72166618 4.93267553 14.86844943 +Pt 8.51653758 4.87845994 14.94948086 +C 5.95712258 2.36224326 17.69083756 +C 7.41641384 2.68648664 17.3713794 +C 5.54950279 1.84265302 16.31977197 +H 5.82257515 1.63426486 18.49720127 +H 5.37624659 3.25822034 17.92289495 +H 7.73075534 3.69660388 17.61773765 +H 8.13008854 1.93728528 17.70560599 +C 9.96345364 5.44109835 16.18690918 +H 9.91488493 5.29715168 17.2675138 +H 9.34239367 7.82251634 16.74487243 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 246, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31706e-12,'m^2/(molecule*s)'), n=2.5909, Ea=(93.9835,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01294, dn = +|- 0.00165649, dEa = +|- 0.0104326 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00325193 1.62319374 12.62258453 +Pt 2.82566718 1.62702087 12.56817549 +Pt 5.67638335 1.63717955 12.59693292 +Pt 1.4047884 4.08883109 12.59817727 +Pt 4.26635776 4.09491836 12.594773 +Pt 7.08799245 4.1390845 12.6920239 +Pt 2.83105718 6.55727941 12.58736406 +Pt 5.6467199 6.52634119 12.66905836 +Pt 8.49018261 6.54368408 12.6171125 +Pt -0.01272389 0.0895708 15.05217143 +Pt 2.82032312 0.03518744 14.91451035 +Pt 5.6218585 0.12870944 14.95915774 +Pt 1.43985239 2.45465487 14.90624334 +Pt 4.25484008 2.46913834 14.86178624 +Pt 7.11501229 2.50260541 14.9481224 +Pt 2.92580629 4.8703583 14.85710016 +Pt 5.76583597 4.88796904 15.18322843 +Pt 8.52988108 4.90202232 15.10363756 +C 6.09149785 6.0304062 18.23939022 +C 5.31799925 3.68232543 17.84225052 +C 5.39484986 4.97438639 17.40545957 +H 6.90603657 5.59379518 18.82221604 +H 5.37093586 6.46161914 18.94284357 +H 6.47910105 6.85438503 17.63699482 +H 5.87541269 3.34563675 18.71548101 +H 4.68158008 2.94642719 17.36168077 +C 0.82635449 5.40239933 17.02692208 +C 1.8933923 6.20497657 16.4607184 +C 3.27840676 6.28807884 16.40801556 +H 1.13524679 4.50848663 17.57033762 +H 0.05908876 5.97684787 17.53035825 +H 4.29408729 5.51048946 17.06286793 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 247, +label = "C=CC[Pt] + C=C=[Pt] <=> C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.17018e-10,'m^2/(molecule*s)'), n=-0.20959, Ea=(124.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02712, dn = +|- 0.00344771, dEa = +|- 0.0217136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03096238 1.64115791 12.62003608 +Pt 2.8076229 1.63111215 12.60569254 +Pt 5.66080089 1.64878767 12.63155628 +Pt 1.39866955 4.07027248 12.6161467 +Pt 4.22996577 4.08758168 12.58962845 +Pt 7.05533949 4.06553771 12.63515118 +Pt 2.8293094 6.54460094 12.61507526 +Pt 5.64512468 6.54417079 12.60887684 +Pt 8.44189025 6.55340904 12.6157809 +Pt -0.07375084 -0.01833433 14.99165583 +Pt 2.85757495 -0.03850969 15.07246163 +Pt 5.61651318 -0.02514384 14.89914432 +Pt 1.36916635 2.48574656 14.98977495 +Pt 4.19288001 2.46079562 14.89764221 +Pt 6.99979581 2.46281233 15.11508659 +Pt 2.79116898 4.90081542 14.92455668 +Pt 5.60987748 4.9092046 14.90825186 +Pt 8.46618304 4.91095677 14.91504005 +C 6.41250593 1.57162377 17.95018555 +C 7.28147285 2.35098195 17.09282426 +C 5.93465436 2.03866486 19.12264969 +H 6.09730644 0.59556979 17.58906291 +H 7.70941343 3.25472059 17.53406332 +H 8.53294908 1.57612519 17.04663017 +H 5.23552035 1.45942042 19.71390453 +H 6.20676222 3.01797727 19.50046002 +C 2.11364553 0.40077594 17.03355605 +C 0.98213211 1.04002812 16.37077856 +H 2.80642091 1.05885053 17.56014325 +H 1.90408203 -0.52551133 17.56971181 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 248, +label = "CC(O)[Pt] + vacantX <=> O[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.6439e-15,'m^2/(molecule*s)'), n=2.58047, Ea=(105.928,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07581, dn = +|- 0.00941412, dEa = +|- 0.0592899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0139781 1.67201921 12.67344626 +Pt 2.8344441 1.65446093 12.62031569 +Pt 5.71357043 1.65821339 12.62476543 +Pt 1.4408534 4.08721367 12.61000296 +Pt 4.27354636 4.09374932 12.58665914 +Pt 7.10474737 4.08142266 12.62135692 +Pt 2.85639299 6.55251018 12.57369713 +Pt 5.68693381 6.54843437 12.57392682 +Pt 8.51552275 6.55673471 12.56239055 +Pt 0.06314149 -0.02248116 14.88868689 +Pt 2.8947226 -0.00164274 14.90661636 +Pt 5.70614037 -0.00734751 14.89923166 +Pt 1.50395728 2.47289521 15.02602168 +Pt 4.3061211 2.46048039 14.89815579 +Pt 7.14292911 2.44576382 15.13348086 +Pt 2.89960607 4.93467592 14.89794497 +Pt 5.71661488 4.93123925 14.90542101 +Pt 8.55015987 4.95925879 14.88274709 +O 9.93314026 2.53610551 17.0744534 +C 7.09332927 1.42620405 17.989787 +C 7.26450921 2.5296556 17.02196915 +H 6.70354088 0.50808746 17.55498262 +H 6.44461218 1.76821783 18.80774406 +H 8.08034363 1.23209668 18.43399451 +H 7.49019061 3.50630644 17.45191712 +H 10.44317179 3.32975922 17.30995042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 249, +label = "O=CC[Pt] + C#[Pt] <=> O=CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.80799e-13,'m^2/(molecule*s)'), n=1.68047, Ea=(158.712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02932, dn = +|- 0.00372329, dEa = +|- 0.0234492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00201339 1.6340851 12.59822381 +Pt 2.83062725 1.6312901 12.59849547 +Pt 5.66552138 1.64110175 12.59332223 +Pt 1.41588375 4.10593784 12.56525306 +Pt 4.26245404 4.09768781 12.61970946 +Pt 7.06321779 4.10085434 12.62598316 +Pt 2.85346243 6.56660401 12.63311588 +Pt 5.66436097 6.52422859 12.64269219 +Pt 8.47551648 6.56606603 12.63667292 +Pt -0.00550537 0.01921529 15.04832998 +Pt 2.84369167 0.00870169 15.05135347 +Pt 5.66591372 0.00766352 14.93079222 +Pt 1.41527089 2.51259945 14.89800166 +Pt 4.23991836 2.43788555 14.9085882 +Pt 7.08575046 2.44476239 14.91550665 +Pt 2.80442106 4.9086129 14.90051926 +Pt 5.65598575 4.85149922 15.07769686 +Pt 8.51163531 4.90893199 14.90909207 +O 4.47408266 3.96307271 18.75472931 +C 5.65467038 5.04129558 17.04503305 +C 4.43292685 4.78328631 17.84906207 +H 6.59944453 4.8630288 17.56409314 +H 5.6585183 6.54703989 17.08376921 +H 3.51033458 5.33069055 17.57634652 +C 1.41994374 0.24393298 16.46151985 +H 1.42719949 1.03883772 17.21678341 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 250, +label = "CC(C)[Pt] + ON[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.6317e-15,'m^2/(molecule*s)'), n=0.577436, Ea=(21.5168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01069, dn = +|- 0.00137035, dEa = +|- 0.00863042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03529471 1.6502539 12.62064744 +Pt 2.81717524 1.64154611 12.57827432 +Pt 5.66959148 1.64156676 12.6645309 +Pt 1.39702564 4.09749363 12.58154307 +Pt 4.23438356 4.09313045 12.57438044 +Pt 7.05765398 4.05653149 12.63440285 +Pt 2.80803578 6.55277442 12.60947331 +Pt 5.65536571 6.54595264 12.56614033 +Pt 8.5000277 6.56227544 12.62642136 +Pt -0.0203653 0.02174279 14.88826777 +Pt 2.75925994 0.02827831 14.92334842 +Pt 5.58426453 -0.02061306 15.01271357 +Pt 1.3920676 2.47586298 14.88874466 +Pt 4.19685415 2.47984214 14.89398266 +Pt 7.04598489 2.54657868 15.18415187 +Pt 2.80593046 4.90414748 14.90224687 +Pt 5.60833813 4.95875252 14.89882195 +Pt 8.44139125 4.91614724 14.89899598 +C 8.31498364 2.28549188 17.96153562 +C 6.06110721 3.40389561 17.93806319 +C 7.00789722 2.46340713 17.22368118 +H 8.11584166 2.00786857 19.0056191 +H 8.86523387 3.23815837 17.98052485 +H 8.96274072 1.53105396 17.51464463 +H 6.06475165 3.20542096 19.0179809 +H 6.39625629 4.4421888 17.79536717 +H 5.03645984 3.34444064 17.56616602 +H 6.41552555 1.23664676 17.20360312 +O 6.29710551 -0.93167094 17.85718137 +N 5.75736515 0.13931257 17.09719134 +H 4.85115333 0.30118147 17.54871839 +H 6.99202837 -1.29872133 17.26633157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 251, +label = "CC[Pt] + N=[Pt] <=> CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21729e-11,'m^2/(molecule*s)'), n=0.804324, Ea=(128.911,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03135, dn = +|- 0.00397683, dEa = +|- 0.0250459 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00116696 1.6079669 12.63569324 +Pt 2.8164976 1.63845072 12.57905483 +Pt 5.64514969 1.65721369 12.5718565 +Pt 1.43706669 4.09916294 12.63431348 +Pt 4.23308702 4.11428924 12.63797496 +Pt 7.04591433 4.10382991 12.60697309 +Pt 2.81090597 6.55026372 12.59127751 +Pt 5.62812002 6.52712188 12.65193699 +Pt 8.46412167 6.54283946 12.57212743 +Pt -0.079117 0.08142893 15.01510316 +Pt 2.77435074 0.0275827 14.90269669 +Pt 5.54082192 0.07282981 14.86339475 +Pt 1.38416737 2.47064931 14.93416462 +Pt 4.19089553 2.48525915 14.89379826 +Pt 7.0597396 2.45437192 14.9119401 +Pt 2.72023878 4.93913898 15.00376184 +Pt 5.78543048 4.83507621 15.0542102 +Pt 8.48225587 4.91756545 14.9059487 +C 6.59819371 5.38378776 17.99231441 +C 5.56953446 4.79950933 17.07091559 +H 6.21583928 5.38921635 19.02122613 +H 6.88921345 6.3994551 17.71742005 +H 7.50574039 4.76275171 17.98952105 +H 5.17511639 3.84050799 17.42444212 +H 4.47914051 5.56010859 16.97447822 +N 3.45909378 6.17300432 16.4761011 +H 2.77266432 6.56196757 17.13449948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 252, +label = "CC(C)[Pt] + C=C=C=[Pt] <=> CC(C)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.47587e-15,'m^2/(molecule*s)'), n=2.59304, Ea=(155.33,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02399, dn = +|- 0.00305399, dEa = +|- 0.0192339 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01993534 1.61637703 12.66106307 +Pt 2.8316209 1.62464199 12.57710919 +Pt 5.68222633 1.63594228 12.6290744 +Pt 1.41491132 4.07699055 12.57750005 +Pt 4.24903631 4.07908371 12.58616806 +Pt 7.08021266 4.04407784 12.63356676 +Pt 2.84291396 6.53674184 12.61704327 +Pt 5.63766575 6.54102609 12.62643313 +Pt 8.48716655 6.52808714 12.57020093 +Pt 0.01321542 -0.03909853 15.05588866 +Pt 2.85216747 -0.01900726 14.90950664 +Pt 5.63196336 -0.03121177 14.88649049 +Pt 1.42313073 2.44364658 14.88686704 +Pt 4.22992586 2.43489152 14.89725675 +Pt 7.06035702 2.45262951 15.1870938 +Pt 2.81952112 4.86297112 14.90200225 +Pt 5.67728076 4.8720864 14.90640621 +Pt 8.49773746 4.89718904 14.90487594 +C 8.05483771 3.19625624 17.97910288 +C 5.84096564 1.95845151 17.95813315 +C 7.13192591 2.26010401 17.22569217 +H 8.1516846 2.87445674 19.02424809 +H 7.61997676 4.20380836 17.97584532 +H 9.04854613 3.25804681 17.53298642 +H 5.27902974 1.14404776 17.49872576 +H 6.05411889 1.7010649 19.00356047 +H 5.2049557 2.85175895 17.95159121 +H 7.74619641 1.16138243 17.22719205 +C 0.37182957 -1.20013701 19.27133002 +C 0.12406471 -0.60484467 18.11675012 +C -0.09859669 -0.02946071 16.99145759 +H 1.2970094 -1.02349742 19.81359096 +H -0.33851663 -1.88984261 19.71881068 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 253, +label = "C=C(C)[Pt] + CN[Pt] <=> CN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.53653e-11,'m^2/(molecule*s)'), n=1.84211, Ea=(83.1613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01715, dn = +|- 0.0021914, dEa = +|- 0.0138014 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00471541 1.60058274 12.64695062 +Pt 2.81070478 1.66739971 12.55600437 +Pt 5.64826255 1.63637311 12.5815073 +Pt 1.36833894 4.11749844 12.63069948 +Pt 4.2478192 4.11299063 12.62070972 +Pt 7.0692957 4.0926356 12.60650637 +Pt 2.84717081 6.55811253 12.64691429 +Pt 5.64788984 6.53347416 12.62242049 +Pt 8.49455337 6.52786949 12.5962892 +Pt 0.00360797 0.0030097 15.13639625 +Pt 2.84072765 0.07900943 14.81719949 +Pt 5.63120832 0.01925129 14.91658102 +Pt 1.40014992 2.51507128 14.91671443 +Pt 4.21305161 2.46657744 14.89628836 +Pt 7.05067239 2.4482045 14.87942482 +Pt 2.77461581 4.92359177 14.92483851 +Pt 5.63839243 4.87374959 15.01517365 +Pt 8.41069036 4.94583215 15.14345749 +C 5.42942724 4.09608173 17.97591199 +C 7.58644723 5.16976225 17.09761221 +C 6.10308771 5.04506679 17.00890056 +H 5.81598249 3.07989715 17.83215156 +H 4.34775171 4.06282384 17.84235227 +H 5.65105741 4.39511726 19.00915148 +H 8.05104351 4.38067301 17.6983855 +H 7.9382669 6.15816133 17.40434363 +N 0.51306894 -0.04991144 17.02902334 +C -0.53396282 -0.15015402 18.03375776 +H -1.11352292 0.78072603 18.02388276 +H -1.239801 -0.97617561 17.86928696 +H -0.06652033 -0.26353184 19.01978957 +H 1.30050674 -1.15454094 17.11684512 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 254, +label = "CCC[Pt] + C=C=C=[Pt] <=> CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12492e-13,'m^2/(molecule*s)'), n=1.70673, Ea=(165.663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03303, dn = +|- 0.00418666, dEa = +|- 0.0263675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01542508 1.61045906 12.6530519 +Pt 2.82969835 1.6183358 12.5775863 +Pt 5.68076398 1.6275808 12.62465413 +Pt 1.41310525 4.0719935 12.58041396 +Pt 4.24788137 4.07369995 12.58564727 +Pt 7.08105139 4.04197496 12.62942524 +Pt 2.84197366 6.53040751 12.61522914 +Pt 5.636771 6.5385058 12.62960243 +Pt 8.48704054 6.5215883 12.57109718 +Pt 0.00592689 -0.04985478 15.06434704 +Pt 2.8525104 -0.03032648 14.91292588 +Pt 5.63118984 -0.04450807 14.89059285 +Pt 1.42935535 2.43240307 14.89252172 +Pt 4.23085842 2.42236432 14.89321398 +Pt 7.07196286 2.44002922 15.12621901 +Pt 2.81951001 4.8528732 14.901763 +Pt 5.67661909 4.8691904 14.89882329 +Pt 8.50244623 4.88829953 14.91991293 +C 5.94214658 2.29369997 17.990254 +C 6.25114178 2.25678946 19.49427043 +C 7.17795286 2.32005798 17.12366174 +H 5.2975102 1.45553834 17.70503121 +H 5.37246043 3.20252727 17.74886095 +H 6.75439695 1.33051528 19.77748667 +H 5.32319702 2.32342526 20.06865767 +H 6.89038578 3.09535174 19.78557562 +H 8.01017275 2.90648033 17.52978046 +H 7.72344029 1.14363372 17.24245986 +C 0.11901238 -1.41404883 19.2002393 +C -0.05423011 -0.70669359 18.09758535 +C -0.19944133 -0.0387454 17.00729888 +H 1.04659438 -1.3657988 19.76438222 +H -0.65502372 -2.07658079 19.57870693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 255, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.3351e-20,'m^2/(molecule*s)'), n=2.70741, Ea=(67.258,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02053, dn = +|- 0.00261814, dEa = +|- 0.016489 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00238804 1.6314121 12.57044218 +Pt 2.82806079 1.6232198 12.57624923 +Pt 5.66243355 1.6250453 12.57814568 +Pt 1.43811482 4.08468432 12.62070696 +Pt 4.25719466 4.09410118 12.64937587 +Pt 7.05020836 4.08453136 12.63817941 +Pt 2.82932941 6.52013461 12.59783091 +Pt 5.65859659 6.50850789 12.61644821 +Pt 8.49082904 6.52207146 12.58404674 +Pt 0.00524486 -0.02338175 14.88307708 +Pt 2.83579353 -0.02626065 14.89639928 +Pt 5.65110437 -0.02896838 14.90145863 +Pt 1.40128211 2.38002788 14.91430972 +Pt 4.24908611 2.38836349 14.8866381 +Pt 7.09015578 2.37801617 14.92255591 +Pt 2.78069358 4.84176346 14.96134428 +Pt 5.73156629 4.83922401 15.13098319 +Pt 8.48663003 4.86073745 14.90713353 +C 6.39400721 5.7191782 18.01741838 +C 5.66974107 4.73559721 17.14432776 +H 6.06917919 5.58066028 19.05802816 +H 6.22457798 6.75991932 17.73614248 +H 7.47779808 5.53152475 18.00296131 +H 5.78898054 3.70555659 17.49799871 +H 4.27880688 4.90354105 17.1535602 +O 3.07207568 4.90394458 17.10858065 +H 2.78136557 5.78251888 17.41134213 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 256, +label = "C=CC[Pt] + CN[Pt] <=> C=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.36991e-14,'m^2/(molecule*s)'), n=1.66557, Ea=(20.7462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01337, dn = +|- 0.00171171, dEa = +|- 0.0107803 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00846157 1.59993248 12.60954728 +Pt 2.83085192 1.58995359 12.56109323 +Pt 5.68450229 1.59178295 12.63173489 +Pt 1.41540749 4.04843146 12.57955604 +Pt 4.261023 4.05885941 12.5950612 +Pt 7.06585609 4.03993315 12.62580279 +Pt 2.82259883 6.50819168 12.6185117 +Pt 5.67517515 6.47147193 12.60728851 +Pt 8.52157494 6.5102508 12.63068445 +Pt 0.03692678 -0.09101693 14.88571351 +Pt 2.81788662 -0.07225292 14.90413331 +Pt 5.64985215 -0.09005036 15.04171145 +Pt 1.44514574 2.37524265 14.90017864 +Pt 4.22456393 2.36575543 14.84858972 +Pt 7.12609911 2.38467836 15.02696939 +Pt 2.84027132 4.817344 14.89309156 +Pt 5.66941428 4.81267266 15.09905392 +Pt 8.50860664 4.82172673 14.89827089 +C 6.71843927 3.71070757 17.60761073 +C 7.17313697 2.46748009 17.14284715 +C 5.50221821 4.3719924 17.20246308 +H 7.34452875 4.24005915 18.32978726 +H 8.14806719 2.18083321 17.54280808 +H 6.43455781 1.41963206 17.19041711 +H 5.28074046 5.30045517 17.72590181 +H 4.63345308 3.7094077 17.15854049 +N 5.84561731 0.10835979 17.10848277 +C 4.67470226 -0.07814467 17.97665986 +H 4.98371238 0.01389686 19.02469662 +H 3.92769809 0.68719005 17.75649928 +H 4.21510735 -1.05906029 17.83008753 +H 6.56675148 -0.56396426 17.37312639 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 257, +label = "[Pt]C=CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22492e-07,'m^2/(molecule*s)'), n=0.577699, Ea=(183.657,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02231, dn = +|- 0.00284292, dEa = +|- 0.0179046 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02631318 1.66569563 12.63180376 +Pt 2.82776477 1.63163151 12.59393422 +Pt 5.6769768 1.67235575 12.63204753 +Pt 1.4201167 4.1023722 12.60732084 +Pt 4.27640331 4.09227137 12.61205338 +Pt 7.09261156 4.10875006 12.67221678 +Pt 2.83489691 6.57586514 12.60080791 +Pt 5.67024703 6.52693334 12.65370674 +Pt 8.49981647 6.5470498 12.59255063 +Pt 0.02980567 0.03132397 14.92982989 +Pt 2.8041966 -0.04380321 14.97504591 +Pt 5.73173957 0.05905475 14.93488078 +Pt 1.42992753 2.45132827 14.90598334 +Pt 4.18791026 2.54250385 14.93973614 +Pt 7.16595485 2.54601858 15.14602329 +Pt 2.90768174 4.97638781 14.89495883 +Pt 5.71897878 4.90068963 15.19379573 +Pt 8.63302403 4.90594797 15.02465779 +C 5.45586014 2.9286868 17.5420583 +C 6.40036386 3.69410258 16.76856177 +C 4.49756375 2.28476166 16.82739899 +H 5.59165064 2.80219492 18.61414121 +H 7.18099057 4.14301072 17.37277142 +O 4.79306707 -2.03395837 17.95687524 +C 4.26977988 -0.19829599 16.37694123 +C 4.54637838 -1.5110998 16.9063333 +H 4.21266863 0.88173708 17.05474714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 258, +label = "CC(C)[Pt] + CCO[Pt] <=> CC(C)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.86319e-15,'m^2/(molecule*s)'), n=0.72091, Ea=(26.5901,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03286, dn = +|- 0.00416505, dEa = +|- 0.0262314 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02022653 1.63185619 12.6627469 +Pt 2.83411651 1.63091371 12.57530725 +Pt 5.68588306 1.64198751 12.62204563 +Pt 1.41852145 4.08179079 12.57643297 +Pt 4.25464126 4.08617067 12.58247141 +Pt 7.08778141 4.04797353 12.63516512 +Pt 2.84217762 6.53913855 12.60039615 +Pt 5.64669655 6.54820966 12.62029887 +Pt 8.48992132 6.53319327 12.56620507 +Pt 0.04234221 -0.0240402 14.9781132 +Pt 2.87409386 0.010442 14.91367638 +Pt 5.6588575 0.00299961 14.87504317 +Pt 1.44469852 2.4631803 14.89417872 +Pt 4.24696479 2.45543622 14.89101004 +Pt 7.08701892 2.5309833 15.20507456 +Pt 2.83822897 4.88788208 14.89635982 +Pt 5.6894835 4.89974701 14.90293674 +Pt 8.52333803 4.93623385 14.90418654 +C 8.07398016 3.35808544 17.97253214 +C 5.78978521 2.30738045 17.96494587 +C 7.11264014 2.44249844 17.24623626 +H 8.13328295 3.06759415 19.03103233 +H 7.70863047 4.39667553 17.94787544 +H 9.08096105 3.34945337 17.55251298 +H 5.14716956 1.53782039 17.53676267 +H 5.96668666 2.06149397 19.02129807 +H 5.24165632 3.26184603 17.94592969 +H 7.70078914 1.18482039 17.1956297 +O -0.30878389 0.0846482 17.11391321 +C 0.69932191 -0.22762608 18.10227443 +C 0.04392044 -0.66932173 19.40409311 +H 1.3059303 -1.03526558 17.68249874 +H 1.35560336 0.64087169 18.24512827 +H -0.55812427 0.13015692 19.84318031 +H -0.60208465 -1.53332519 19.23057183 +H 0.81363327 -0.94903316 20.12963715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 259, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97655e-07,'m^2/(molecule*s)'), n=0.776226, Ea=(137.742,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04434, dn = +|- 0.00558977, dEa = +|- 0.0352043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03315625 1.5994882 12.77062263 +Pt 2.83288444 1.64899547 12.57423224 +Pt 5.69712301 1.64261224 12.63355655 +Pt 1.45431266 4.08345813 12.58419584 +Pt 4.27596319 4.09621618 12.60130545 +Pt 7.13382766 4.05696269 12.58634731 +Pt 2.86180699 6.53127355 12.65714604 +Pt 5.65112934 6.55820813 12.62941363 +Pt 8.52404578 6.55310607 12.5678574 +Pt 0.10465475 0.00926743 15.20727903 +Pt 2.93603237 0.03690212 14.87312677 +Pt 5.74841919 0.0207245 14.94157532 +Pt 1.43867546 2.46127518 14.93704605 +Pt 4.28552507 2.38264028 14.94204965 +Pt 7.10619543 2.53749843 15.29714671 +Pt 2.86829161 4.9165183 15.05523211 +Pt 5.8771081 4.95639985 14.90040865 +Pt 8.64761919 4.94833827 14.86768916 +C 5.10095758 4.16736944 17.25159575 +C 6.4616848 3.9833882 16.69971323 +C 4.28790586 4.00939794 16.05031158 +H 4.79208126 3.76464942 18.2244728 +H 4.86304846 5.54827208 17.37745528 +H 7.30253487 4.28686156 17.32607021 +N 1.23554723 0.20028009 17.83798904 +N 0.37399256 -0.49982064 17.13351959 +H 1.53121289 1.11471859 17.49921451 +H 1.81373875 -0.27524058 18.52626258 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 260, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14833e-07,'m^2/(molecule*s)'), n=0.537091, Ea=(73.8772,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01693, dn = +|- 0.00216301, dEa = +|- 0.0136226 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03053684 1.67265769 12.62722317 +Pt 2.80070573 1.61905274 12.5851531 +Pt 5.69386611 1.64340824 12.60288057 +Pt 1.4511156 4.12669712 12.59471026 +Pt 4.27045603 4.13660247 12.59024394 +Pt 7.08312398 4.10932653 12.65351497 +Pt 2.85445429 6.523809 12.61959139 +Pt 5.68366373 6.53071788 12.70361098 +Pt 8.4803541 6.58618529 12.6438154 +Pt 0.02754754 0.092219 14.90899824 +Pt 2.95953116 0.09593083 15.089639 +Pt 5.77718271 0.01284491 14.92764223 +Pt 1.40162579 2.51971096 14.88557802 +Pt 4.25219714 2.47558399 14.76972284 +Pt 7.09277264 2.481956 15.18626195 +Pt 2.87607952 4.96378357 15.25883497 +Pt 5.80312661 5.00756297 15.24495642 +Pt 8.6228585 4.95795753 14.88434307 +C 5.03122982 3.44950138 17.38601582 +C 6.42587409 3.58668813 16.74163545 +C 4.26348607 3.87825038 16.15393305 +H 4.77241742 2.44514348 17.74172513 +H 4.92343151 4.15617059 18.21952954 +H 7.22128657 3.91953149 17.40991598 +O 2.17361509 -0.62328407 17.63074324 +N 2.86739465 0.22377753 17.01396004 +H 1.733352 -1.41788181 16.77747298 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 261, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.25393e-14,'m^2/(molecule*s)'), n=1.69148, Ea=(109.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02178, dn = +|- 0.00277549, dEa = +|- 0.01748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02671705 1.61160537 12.63711106 +Pt 2.84376453 1.64365309 12.58240341 +Pt 5.67183642 1.65920977 12.57478996 +Pt 1.46086913 4.09906928 12.63623695 +Pt 4.25684126 4.11148625 12.63263217 +Pt 7.07290258 4.10332879 12.60141395 +Pt 2.83584285 6.5496343 12.59392977 +Pt 5.65609949 6.53530377 12.63660206 +Pt 8.49066839 6.53948832 12.57345778 +Pt -0.03052351 0.07207146 15.01409902 +Pt 2.82580802 0.03226068 14.89831135 +Pt 5.58647434 0.07209851 14.86564238 +Pt 1.43183036 2.47188166 14.93747331 +Pt 4.24355449 2.4863638 14.90706494 +Pt 7.10730117 2.45405271 14.91657519 +Pt 2.7800856 4.93515642 15.0105533 +Pt 5.822996 4.84230334 15.02718078 +Pt 8.52805037 4.91910047 14.91432943 +N 6.67114276 5.52217289 17.85734596 +C 5.70620873 4.87796877 17.15246659 +H 5.50382245 3.89321699 17.57601737 +H 4.62383666 5.54758432 16.97635703 +H 7.00460352 6.42449864 17.54159699 +H 7.24231158 5.04454015 18.5401683 +N 3.51981228 6.16185884 16.47981683 +H 2.80321692 6.57267299 17.089858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 262, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.08186e-06,'m^2/(molecule*s)'), n=0.246738, Ea=(212.251,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03687, dn = +|- 0.00466496, dEa = +|- 0.0293798 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03427739 1.68658985 12.64006429 +Pt 2.79434963 1.67174563 12.55093271 +Pt 5.65511335 1.6969104 12.63535658 +Pt 1.40864763 4.14388111 12.58651817 +Pt 4.21858976 4.14522336 12.61967027 +Pt 7.06923098 4.15440192 12.59370863 +Pt 2.78834011 6.62956502 12.65755094 +Pt 5.64055815 6.53228943 12.6512072 +Pt 8.50734997 6.62361417 12.60927802 +Pt 0.08393515 0.06223868 14.96141744 +Pt 2.82370097 0.07454598 14.90652855 +Pt 5.77519419 0.24463674 15.29281532 +Pt 1.43804374 2.58225997 14.9202399 +Pt 4.08416698 2.55345295 14.83488893 +Pt 7.28802333 2.58129386 14.93876151 +Pt 2.81748404 5.08536179 14.93462078 +Pt 5.67581942 4.94522199 15.12780065 +Pt 8.58007616 5.10649531 14.87456708 +N 6.28335323 3.47331658 16.45085779 +C 6.87399997 3.8564341 17.73455948 +H 7.76003496 4.47537949 17.55273054 +H 6.15263576 4.43749609 18.31719893 +H 7.17459076 2.96686662 18.29535286 +O 4.12845794 2.23929455 18.67235161 +C 4.52417979 1.96969054 17.603461 +C 5.04659607 1.75494785 16.40300328 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 263, +label = "[Pt]CCC#[Pt] + [Pt] <=> [Pt]=CCC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.621e-08,'m^2/(molecule*s)'), n=0.709025, Ea=(198.203,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08296, dn = +|- 0.0102686, dEa = +|- 0.0646716 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +11 X u0 p0 c0 {5,T} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02493307 1.64297428 12.62332842 +Pt 2.84386976 1.65755095 12.59967129 +Pt 5.65486148 1.63500103 12.62247157 +Pt 1.41063817 4.08449594 12.57476076 +Pt 4.27033525 4.08584104 12.65237602 +Pt 7.05281204 4.07978429 12.65091592 +Pt 2.835159 6.53908501 12.59700321 +Pt 5.64930044 6.52991956 12.62220889 +Pt 8.48962598 6.53030598 12.57802023 +Pt -0.04024474 0.00070831 14.98180403 +Pt 2.83423047 0.02579246 14.86910163 +Pt 5.63785928 -0.05721563 14.91176081 +Pt 1.40105218 2.43647187 14.91922005 +Pt 4.16748308 2.39097436 15.06960359 +Pt 7.1202397 2.37592338 15.06697846 +Pt 2.7939241 4.88360149 14.89453703 +Pt 5.68588578 4.98798127 15.12023947 +Pt 8.52090923 4.88531467 14.90743026 +C 5.6718454 3.70117884 17.54294988 +C 5.89506491 5.10638745 17.06742478 +C 5.64110057 3.0825937 16.15244274 +H 4.72187722 3.56080748 18.07275396 +H 6.48531608 3.3230831 18.17641181 +H 6.51904002 5.82934368 17.5856071 +H 4.59163787 6.358477 17.3620783 +H 4.24440922 6.97429862 16.95544558 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 264, +label = "O=CC[Pt] + NN[Pt] <=> O=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81253e-19,'m^2/(molecule*s)'), n=2.55992, Ea=(48.9317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01358, dn = +|- 0.00173784, dEa = +|- 0.0109449 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00079347 1.63077481 12.62095513 +Pt 2.82671557 1.64679519 12.5786582 +Pt 5.66299733 1.65213029 12.58597113 +Pt 1.41071048 4.0986977 12.56936106 +Pt 4.25565192 4.11000018 12.61040446 +Pt 7.0567577 4.11797658 12.62402505 +Pt 2.84325461 6.56413892 12.61620856 +Pt 5.64907296 6.53620377 12.6575107 +Pt 8.49159588 6.54968982 12.57572516 +Pt -0.01362107 0.08795004 15.0181029 +Pt 2.85884726 0.04984385 14.8972965 +Pt 5.6457681 0.03719181 14.89903887 +Pt 1.43776765 2.51315012 14.91772961 +Pt 4.24225164 2.47403257 14.89520639 +Pt 7.08203148 2.50530714 14.90791046 +Pt 2.81537082 4.9254965 14.89139259 +Pt 5.70127107 4.92552801 15.07359833 +Pt 8.52597853 4.9437188 14.91491252 +O 5.28418861 3.62414892 18.99340046 +C 5.65900665 4.98329964 17.09115247 +C 4.92235505 3.97928395 17.87191255 +H 6.62173833 5.23394404 17.54703949 +H 4.89184073 6.16667306 17.24055503 +H 3.99137369 3.57424079 17.42115491 +N -0.9712068 0.28598025 17.91220558 +N 0.14876703 -0.04612795 17.14558196 +H -0.75479083 0.47552559 18.88635329 +H -1.70704679 -0.40248739 17.7937352 +H 0.90003323 0.59335926 17.4205982 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 265, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.07609e-13,'m^2/(molecule*s)'), n=1.47973, Ea=(150.971,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00646, dn = +|- 0.000830001, dEa = +|- 0.00522732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00289293 1.63187479 12.57921434 +Pt 2.82647575 1.6035572 12.63543817 +Pt 5.65409692 1.63180394 12.58540932 +Pt 1.41494138 4.07868203 12.56741099 +Pt 4.2600375 4.09886531 12.61973664 +Pt 7.05784548 4.0911473 12.61596741 +Pt 2.82899291 6.5336777 12.57595153 +Pt 5.68030899 6.53146665 12.66486744 +Pt 8.47615309 6.53991484 12.61832714 +Pt -0.04739357 -0.00832277 14.89705667 +Pt 2.77375292 -0.00251001 15.065353 +Pt 5.66127686 -0.01477576 14.89596831 +Pt 1.37685857 2.46418447 14.91370866 +Pt 4.22614082 2.4540359 14.90239535 +Pt 7.06241083 2.429006 14.90395175 +Pt 2.78820589 4.89077302 14.91073066 +Pt 5.61188909 4.85408649 15.10591448 +Pt 8.49027575 4.86984219 14.88576139 +O 6.0214776 3.87500413 17.89096775 +C 5.62299032 4.97857757 17.18203173 +H 4.64677859 5.28717686 17.56027846 +H 6.38968635 5.87542515 17.25051439 +H 6.88034048 3.56434007 17.55391221 +N 7.14346415 7.2018496 16.97625909 +H 6.49647187 7.8932795 17.39974498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 266, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23376e-12,'m^2/(molecule*s)'), n=1.08463, Ea=(122.861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00723, dn = +|- 0.000927702, dEa = +|- 0.00584264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00296685 1.62512531 12.60113588 +Pt 2.82586292 1.64522335 12.57553759 +Pt 5.6602841 1.64336852 12.57817958 +Pt 1.44170974 4.09864978 12.61365775 +Pt 4.26225915 4.11086924 12.64031661 +Pt 7.04768937 4.10219716 12.61936036 +Pt 2.84063053 6.54990297 12.61087495 +Pt 5.65497062 6.53408789 12.62051682 +Pt 8.491115 6.53877819 12.57522627 +Pt 0.02274548 0.03566115 15.01121464 +Pt 2.86041154 0.04527358 14.88681062 +Pt 5.63686946 0.02757644 14.88871071 +Pt 1.38189724 2.42451257 14.92853327 +Pt 4.23667152 2.44775017 14.8903946 +Pt 7.07262178 2.43715161 14.9097295 +Pt 2.66779611 4.85261418 14.94204669 +Pt 5.72797711 4.89640396 15.12497763 +Pt 8.46474708 4.90098872 14.89411905 +O 6.87151877 3.27855258 18.27892558 +C 5.98008859 5.38402569 17.62216263 +C 5.89266164 4.00012155 18.15777939 +H 5.44261799 6.13085311 18.20521272 +H 6.98435239 5.71491562 17.36966289 +H 4.88508342 3.66590283 18.47173648 +N 3.29377024 5.36026499 16.94938486 +C 4.34073286 5.71262117 16.3835758 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 267, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.70103e-08,'m^2/(molecule*s)'), n=0.761719, Ea=(127.783,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03824, dn = +|- 0.00483547, dEa = +|- 0.0304537 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03646361 1.65128745 12.63918673 +Pt 2.76388137 1.60647426 12.53988906 +Pt 5.69699026 1.62057129 12.58045491 +Pt 1.44660788 4.12277968 12.61073831 +Pt 4.25785221 4.22460573 12.5249729 +Pt 7.07331802 4.10240588 12.64486545 +Pt 2.81312684 6.55637378 12.76677427 +Pt 5.71150581 6.54116592 12.7956999 +Pt 8.49861808 6.56747511 12.62112368 +Pt 0.03703968 0.05297172 15.0031321 +Pt 2.89285058 0.07890265 15.14688694 +Pt 5.71659388 -0.00333856 15.09316747 +Pt 1.39048204 2.47580719 14.89574775 +Pt 4.19563564 2.58175873 14.57134765 +Pt 7.09027661 2.45280427 15.12731231 +Pt 2.82829735 4.94838778 15.31849891 +Pt 5.79760457 4.94272736 15.31903416 +Pt 8.56652597 4.91337314 14.87828389 +C 4.92130691 3.12204971 17.2205856 +C 6.31302971 3.39993318 16.75410652 +C 4.20959797 3.81873679 16.13692113 +H 4.68061534 3.36289453 18.26081054 +H 4.60912519 1.81920126 17.01545938 +H 7.06123986 3.66385197 17.50336715 +N 4.36849305 0.49730241 16.58526473 +C 4.32418101 -0.32114687 17.80729877 +H 5.23347889 -0.13893846 18.39212427 +H 3.45224337 -0.0258982 18.402328 +H 4.25960247 -1.3880871 17.58302886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 268, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93189e-12,'m^2/(molecule*s)'), n=0.75126, Ea=(136.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04143, dn = +|- 0.00522954, dEa = +|- 0.0329355 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00662168 1.63086002 12.67584386 +Pt 2.87377144 1.60757625 12.59058644 +Pt 5.71932403 1.64731465 12.66174378 +Pt 1.40982955 4.09690244 12.58766553 +Pt 4.23948979 4.06320134 12.55790297 +Pt 7.09163464 4.07894023 12.61234548 +Pt 2.86621046 6.55287506 12.62366136 +Pt 5.67623524 6.57320117 12.57548458 +Pt 8.53092773 6.52497657 12.67965585 +Pt 0.01830793 0.06410974 15.12763671 +Pt 2.91422017 0.01521323 15.06057014 +Pt 5.73418259 0.03938075 14.96222082 +Pt 1.51496605 2.45630442 14.86113139 +Pt 4.27736449 2.44785365 14.93493011 +Pt 7.10947948 2.52269335 15.19446759 +Pt 2.83497777 4.9038178 14.89973079 +Pt 5.57974544 4.91946167 14.79573451 +Pt 8.56715225 4.91570375 15.03255951 +N 7.73035825 3.92278315 16.62896171 +C 8.52215106 3.47150404 17.78596626 +H 8.93381663 4.34367799 18.30386814 +H 7.86291374 2.92498748 18.46854459 +H 9.3438581 2.81773822 17.48186878 +O 5.57770429 5.98778008 18.55414788 +C 6.01900553 5.82690492 17.44734354 +C 5.74313828 6.43295909 16.12811335 +H 6.8663888 4.84149038 17.14316981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 269, +label = "N[Pt] + O=C=C=[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54635e-07,'m^2/(molecule*s)'), n=0.658768, Ea=(186.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00999, dn = +|- 0.0012809, dEa = +|- 0.00806708 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03216016 1.64371525 12.6507589 +Pt 2.8091023 1.6213117 12.55612514 +Pt 5.67126397 1.63953744 12.58759211 +Pt 1.41111473 4.09118234 12.61196793 +Pt 4.25591164 4.09120587 12.58725999 +Pt 7.08976823 4.09219879 12.62233432 +Pt 2.83420034 6.53955933 12.59264357 +Pt 5.65552143 6.50504314 12.65162777 +Pt 8.49544542 6.5321122 12.61145996 +Pt 0.02165583 0.01115914 14.94108345 +Pt 2.84048222 0.02791229 14.9270997 +Pt 5.7062934 0.05372879 14.90749924 +Pt 1.44516215 2.44423818 14.92512931 +Pt 4.18824817 2.41738605 14.85269612 +Pt 7.10402403 2.45057415 15.01572622 +Pt 2.90144489 4.91362396 14.90847182 +Pt 5.67672732 4.92380658 15.01516357 +Pt 8.64516198 4.98912858 14.9579609 +N 6.32769743 3.65043082 16.50323396 +H 5.58761145 3.22353266 17.06913363 +H 7.34711297 4.24106122 17.03315854 +O 9.89800662 5.82225249 18.78783403 +C 9.28976764 5.42798319 17.85861911 +C 8.50893631 4.9215926 16.92329145 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 270, +label = "C=C=C[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75822e-16,'m^2/(molecule*s)'), n=2.5157, Ea=(50.3034,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02488, dn = +|- 0.00316631, dEa = +|- 0.0199413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03817942 1.63817997 12.58967496 +Pt 2.83520049 1.64545341 12.63535372 +Pt 5.61740409 1.63395757 12.66953331 +Pt 1.38611635 4.08467402 12.5656063 +Pt 4.23981647 4.08690143 12.60833398 +Pt 7.04798591 4.08395801 12.60858031 +Pt 2.79118265 6.56378008 12.59105853 +Pt 5.64965606 6.49401358 12.62264558 +Pt 8.49466733 6.55787883 12.63393463 +Pt -0.02294497 0.0030156 14.89265741 +Pt 2.74333921 -0.00251418 14.92435545 +Pt 5.60260432 0.03858958 15.08794129 +Pt 1.33533171 2.45635176 14.89568284 +Pt 4.06726992 2.47541395 15.06332798 +Pt 7.11124365 2.43703188 14.95476534 +Pt 2.73295884 4.96147891 14.82461565 +Pt 5.59282842 4.9388076 15.11181847 +Pt 8.43250054 4.92196734 14.8909093 +C 4.00584724 3.24534747 17.13822994 +C 5.28789147 3.55176414 16.6186949 +C 6.47259014 2.76467949 16.85754516 +H 3.91855901 2.43763291 17.862076 +H 3.23937895 4.00813911 17.21858048 +H 7.21819167 3.08549915 17.58784979 +O 4.97001151 -1.13994484 18.78525945 +C 5.86266903 0.18447725 17.06198268 +C 4.75158691 -0.29266026 17.92759308 +H 6.84438086 -0.12133752 17.4344109 +H 6.08728565 1.59570784 17.21758733 +H 3.73374166 0.09282656 17.73897057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 271, +label = "COCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79769e-13,'m^2/(molecule*s)'), n=1.65448, Ea=(4.14571,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02393, dn = +|- 0.00304622, dEa = +|- 0.019185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {12,S} {18,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {19,S} +13 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00772728 1.60318894 12.63027452 +Pt 2.83331383 1.6395254 12.57749195 +Pt 5.66791482 1.63761346 12.58180395 +Pt 1.41393147 4.08508167 12.57036716 +Pt 4.26297288 4.09786608 12.61090671 +Pt 7.06403121 4.10133643 12.61557065 +Pt 2.85211703 6.54911383 12.61818162 +Pt 5.6467902 6.54399143 12.64314145 +Pt 8.4959341 6.53769244 12.5754929 +Pt -0.01678426 0.05017328 15.14711602 +Pt 2.85535086 0.0270695 14.89182816 +Pt 5.65439128 0.00863675 14.89235166 +Pt 1.4413293 2.4809795 14.91256607 +Pt 4.25163861 2.44576754 14.90116448 +Pt 7.09839187 2.45670558 14.89592325 +Pt 2.82229309 4.90553945 14.89032662 +Pt 5.70145895 4.88559352 14.98121506 +Pt 8.53422163 4.91671756 14.91026794 +O 6.16237923 4.35569181 19.25748637 +O 5.68086657 5.2099155 17.11951034 +C 5.45294151 4.15461088 18.06967483 +C 5.58596836 5.31712119 20.15577602 +H 4.37131077 4.06711146 18.26179646 +H 5.83902983 3.23542912 17.62692668 +H 6.1215261 5.21774537 21.097823 +H 4.52211391 5.10519959 20.31940533 +H 5.70456355 6.33649724 19.77756101 +O 0.78598981 0.99407547 17.81023043 +C -1.27422421 -0.10801836 17.9952338 +C 0.01573497 0.02422106 17.22938723 +H -1.91221444 0.76480477 17.81101776 +H -1.0692426 -0.14185296 19.07068712 +H -1.81900357 -1.00358154 17.69778549 +H 0.70039792 -1.1330725 17.17262982 +H 1.60910553 1.09314496 17.29163786 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 272, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89901e-11,'m^2/(molecule*s)'), n=0.730685, Ea=(163.281,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03741, dn = +|- 0.00473212, dEa = +|- 0.0298028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01609072 1.62557081 12.58826478 +Pt 2.85995909 1.63211394 12.66817379 +Pt 5.65147323 1.65109278 12.62707785 +Pt 1.44214546 4.12314323 12.59253703 +Pt 4.23398245 4.074521 12.58367034 +Pt 7.12108671 4.07816968 12.55204724 +Pt 2.84714496 6.56335598 12.66949378 +Pt 5.67952006 6.55402869 12.60409229 +Pt 8.47572838 6.572407 12.65703185 +Pt -0.00512095 0.02361094 15.00313851 +Pt 2.83473101 -0.0252386 15.14436299 +Pt 5.65239494 0.01721985 14.9502538 +Pt 1.4136954 2.5086563 14.87783226 +Pt 4.24994794 2.43757186 15.15012897 +Pt 7.12194911 2.43520429 14.90378249 +Pt 2.83800436 4.91444509 15.07632283 +Pt 5.74033256 4.82044985 14.79048963 +Pt 8.53677625 4.90567344 14.92706122 +C 4.83247096 4.71381034 17.42062363 +C 5.07485293 4.1476281 18.61472022 +C 4.38041692 4.22297419 16.19908302 +H 5.25676706 6.04930556 17.13402056 +H 5.53452899 4.70858078 19.42078796 +H 4.81672918 3.11153205 18.81997482 +N 1.31500984 -0.18320242 16.57743524 +H 1.31060649 0.62321356 17.2118057 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 273, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09377e-08,'m^2/(molecule*s)'), n=0.879007, Ea=(161.233,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04706, dn = +|- 0.00592454, dEa = +|- 0.0373126 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05058008 1.62020412 12.65366177 +Pt 2.80377476 1.61851703 12.58345975 +Pt 5.6479796 1.64645714 12.63935629 +Pt 1.41264761 4.06924955 12.58930019 +Pt 4.24982138 4.06806126 12.63933753 +Pt 7.05895273 4.07532691 12.63422801 +Pt 2.84374156 6.54558648 12.6152521 +Pt 5.62483706 6.50183602 12.65342059 +Pt 8.47774619 6.54418271 12.58917454 +Pt -0.02008411 -0.01227795 15.17566742 +Pt 2.82805057 -0.07758991 14.94845955 +Pt 5.6837265 -0.01745898 14.90801896 +Pt 1.34732902 2.48664142 14.94927059 +Pt 4.1780765 2.41195202 14.96004459 +Pt 7.04426696 2.49431316 15.13689362 +Pt 2.82699577 4.93031813 14.90808169 +Pt 5.68231526 4.85280113 15.13668855 +Pt 8.53466601 4.92691192 14.87655967 +C 5.27571939 3.04593948 17.55105102 +C 6.3215325 3.64968075 16.73910424 +C 4.24079872 2.44807363 16.89778255 +H 5.3438 3.08547337 18.63769309 +H 7.12861189 4.11592386 17.30692171 +C 1.90806001 1.09967308 17.56490772 +C 1.54990552 0.89320743 16.1801431 +H 1.25335681 1.77047585 18.126147 +H 2.16379208 0.19669242 18.12508817 +H 3.03556761 1.75143305 17.44152536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 274, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94735e-08,'m^2/(molecule*s)'), n=0.719818, Ea=(58.6576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05878, dn = +|- 0.00735902, dEa = +|- 0.0463469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03636532 1.61644195 12.62488145 +Pt 2.81607347 1.61602984 12.55549058 +Pt 5.66444058 1.63018614 12.6318153 +Pt 1.39899917 4.07917304 12.57253909 +Pt 4.26814523 4.09455865 12.61934524 +Pt 7.04820739 4.06515758 12.64803088 +Pt 2.82168386 6.54504879 12.61255417 +Pt 5.62828019 6.51095125 12.6739816 +Pt 8.50075102 6.5180159 12.64340779 +Pt -0.01109292 -0.04508763 15.07586614 +Pt 2.76231289 0.04116884 14.92709619 +Pt 5.58260363 0.02213084 15.01896742 +Pt 1.37932701 2.4142318 14.87203065 +Pt 4.11764613 2.44497365 14.87683584 +Pt 6.96779252 2.39265746 15.15157464 +Pt 2.81282098 4.89968459 14.85326559 +Pt 5.56302944 4.89148112 15.29358979 +Pt 8.50894157 4.99862026 14.93027739 +C 6.8389567 4.36113609 17.67560467 +C 5.37598963 4.68929438 17.39304627 +C 7.2687708 4.04944891 16.25798859 +H 7.38764902 5.23722799 18.03437076 +H 7.00471209 3.53623341 18.37772101 +H 5.02938547 5.6166511 17.82859146 +H 4.68729409 3.86973822 17.58924365 +H 8.71036337 4.13262968 16.34075418 +C 8.61171403 0.93893915 18.03193642 +C 7.70223884 0.239191 17.02759123 +C 6.48436248 0.95273132 16.59453344 +H 8.09095545 1.01566645 18.99739591 +H 9.53419355 0.37779767 18.19384164 +H 8.88961235 1.94078535 17.70499862 +H 7.45271533 -0.77124888 17.36942449 +H 5.79061611 1.32596619 17.3570474 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 275, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48649e-09,'m^2/(molecule*s)'), n=1.9512, Ea=(48.0148,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0034, dn = +|- 0.000436808, dEa = +|- 0.00275101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02924867 1.60081335 12.62113155 +Pt 2.86334838 1.63301028 12.57166912 +Pt 5.69687779 1.63443327 12.57990381 +Pt 1.47065531 4.07508519 12.59033645 +Pt 4.29360847 4.09737269 12.64160858 +Pt 7.06696128 4.0998533 12.65615646 +Pt 2.87431334 6.52851782 12.60482183 +Pt 5.69148343 6.51616667 12.64522274 +Pt 8.53062318 6.53147438 12.57002243 +Pt 0.09401471 -0.02716205 15.0299849 +Pt 2.95137099 0.02575558 14.87557533 +Pt 5.73921876 0.00400503 14.8882436 +Pt 1.49075023 2.41756673 14.92350128 +Pt 4.32811866 2.43473567 14.8856549 +Pt 7.17083822 2.4127674 14.92469457 +Pt 2.83909318 4.86040524 14.98444255 +Pt 5.84191983 4.89832945 15.23003202 +Pt 8.6070472 4.87370525 14.86101194 +C 7.21347947 5.67339135 17.9450414 +C 5.74115869 3.66563426 17.95923645 +C 6.1212521 4.81303591 17.35399561 +H 7.18144414 5.62314538 19.03885938 +H 7.13409908 6.72041177 17.64302571 +H 8.19318328 5.32864866 17.60942399 +H 6.22838035 3.35623354 18.88129128 +H 4.93056535 3.04419697 17.60237171 +C 2.68540026 5.07792892 18.00443888 +C 3.36520066 5.30813646 16.87415629 +C 4.65842611 5.94259269 16.71239198 +H 1.71130745 4.61082903 18.01675192 +H 3.13006063 5.33552758 18.96371215 +H 4.96753389 6.71486707 17.41765311 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 276, +label = "[Pt]=CCC#[Pt] + CCC=[Pt] <=> [Pt]CCC#[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57011e-10,'m^2/(molecule*s)'), n=1.63492, Ea=(99.1945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01636, dn = +|- 0.00209067, dEa = +|- 0.013167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03974497 1.61633446 12.67060429 +Pt 2.81655359 1.6158722 12.57663202 +Pt 5.68796537 1.58827694 12.6277865 +Pt 1.44761934 4.0757007 12.62711863 +Pt 4.25097219 4.06716605 12.58560064 +Pt 7.09992561 4.07229062 12.59374549 +Pt 2.83926712 6.49898633 12.67558155 +Pt 5.63070666 6.56470462 12.61523198 +Pt 8.5243392 6.54408194 12.63836502 +Pt -0.03322599 -0.025144 15.1773654 +Pt 2.82254789 -0.0651373 14.92548552 +Pt 5.7043674 -0.14567598 15.12531651 +Pt 1.38428179 2.35410889 14.92061685 +Pt 4.25986385 2.24810724 14.88908638 +Pt 7.07768762 2.52452271 15.06667317 +Pt 2.89978787 4.65493949 15.15943636 +Pt 5.70296173 4.93750962 14.88809182 +Pt 8.56260598 4.86885676 14.90834019 +C 5.21856124 3.50366258 17.37995557 +C 6.62433861 2.94479894 17.00751961 +C 4.54002117 3.82033347 16.06669386 +H 4.63476843 2.77500758 17.95783076 +H 5.32981459 4.40585251 17.99617438 +H 7.43420009 3.44421075 17.54648671 +C 7.03132835 0.5587955 17.9165184 +C 6.01128857 0.20640535 18.9757237 +C 7.08012016 -0.23546921 16.69199377 +H 8.00734534 0.85780046 18.30933156 +H 6.68897123 1.77886773 17.46244748 +H 5.04392451 -0.03303989 18.53074509 +H 5.88869625 1.0270038 19.68698448 +H 6.35584359 -0.66399934 19.54633548 +H 7.03076554 -1.29683091 17.02917122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 277, +label = "[Pt]=CCC#[Pt] + OC#[Pt] <=> [Pt]CCC#[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96468e-08,'m^2/(molecule*s)'), n=0.511812, Ea=(90.8462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01611, dn = +|- 0.00205902, dEa = +|- 0.0129676 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02718116 1.63055182 12.65335459 +Pt 2.82293254 1.61960725 12.55948678 +Pt 5.68779809 1.62881109 12.61711932 +Pt 1.45852686 4.09821926 12.59940431 +Pt 4.26574063 4.10237459 12.60751739 +Pt 7.09835817 4.09795207 12.60673727 +Pt 2.85407708 6.52851923 12.66283492 +Pt 5.64762673 6.51775649 12.68791902 +Pt 8.52970325 6.56410946 12.60405135 +Pt 0.06692742 -0.00315992 15.14547382 +Pt 2.87411523 0.0172746 14.91606974 +Pt 5.69151335 -0.0186347 15.0744801 +Pt 1.45945635 2.44157983 14.88538308 +Pt 4.22849158 2.40804702 14.86370511 +Pt 7.142465 2.53436587 15.06070508 +Pt 2.86167023 4.88198506 15.12802442 +Pt 5.82203893 4.94412503 15.13195961 +Pt 8.6075147 4.93712743 14.86410252 +C 4.95661837 3.69713552 17.42717994 +C 6.43029422 3.6701401 16.89023123 +C 4.29789255 3.95629037 16.11102584 +H 4.62170522 2.77150115 17.90937805 +H 4.8207883 4.53101628 18.12549365 +H 7.13453986 4.31674347 17.41457326 +O 7.03505775 1.1379612 17.50177594 +C 7.09878437 0.82405477 16.25640397 +H 6.81502645 2.30966974 17.37420256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 278, +label = "O=CC[Pt] + C=[Pt] <=> O=CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10556e-13,'m^2/(molecule*s)'), n=1.5186, Ea=(82.7145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01322, dn = +|- 0.00169179, dEa = +|- 0.0106548 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00531438 1.63128511 12.57777902 +Pt 2.83204688 1.60323387 12.62665877 +Pt 5.6642162 1.63269097 12.58865329 +Pt 1.42525377 4.08083231 12.5690399 +Pt 4.27341292 4.09676692 12.62847492 +Pt 7.06739575 4.0928105 12.62305847 +Pt 2.83399257 6.53527016 12.57793384 +Pt 5.6806139 6.52072518 12.66169235 +Pt 8.48158213 6.54363457 12.6224572 +Pt -0.01954701 0.01177303 14.89174879 +Pt 2.82788553 0.00111936 15.10661171 +Pt 5.68089666 -0.00507646 14.9058386 +Pt 1.41438755 2.46378791 14.91152082 +Pt 4.24646369 2.44310017 14.90150196 +Pt 7.0935606 2.43243789 14.90262438 +Pt 2.82236694 4.89960072 14.90947118 +Pt 5.67744117 4.89986571 15.10898908 +Pt 8.53689098 4.88450271 14.89000629 +O 4.27850945 4.0172127 18.58560682 +C 5.84070201 4.94107322 17.09314937 +C 4.57064634 4.9735036 17.88528085 +H 6.61919791 4.30782674 17.52640758 +H 6.38212684 6.15226297 17.29037284 +H 3.91705186 5.8580094 17.77718906 +C 2.77629636 -0.1123695 17.08841535 +H 2.13046167 0.59817011 17.60760885 +H 3.71661971 -0.33044684 17.59691432 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 279, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> [Pt]CCC#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.55819e-07,'m^2/(molecule*s)'), n=0.618639, Ea=(95.1914,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02305, dn = +|- 0.00293637, dEa = +|- 0.0184932 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04802198 1.63163712 12.70803766 +Pt 2.80984499 1.65721458 12.56403569 +Pt 5.6746912 1.64071999 12.60965904 +Pt 1.44603468 4.1271038 12.61759655 +Pt 4.24702298 4.12199287 12.58968362 +Pt 7.09375518 4.08957462 12.62719469 +Pt 2.86411602 6.53601125 12.69354136 +Pt 5.6329942 6.58666083 12.61773845 +Pt 8.49731649 6.55441705 12.56682242 +Pt -0.0126727 0.12642635 15.26843443 +Pt 2.85649695 0.03738067 14.87125219 +Pt 5.67348965 -0.0125233 14.89814899 +Pt 1.40273216 2.50930406 14.88624633 +Pt 4.2235484 2.42798655 14.86829915 +Pt 7.03384367 2.56242028 15.13476455 +Pt 2.88204952 4.90618765 15.27142775 +Pt 5.70964959 5.02139569 14.92162103 +Pt 8.57206995 4.96897378 14.92641186 +C 5.14787652 3.5597761 17.41042133 +C 6.57218122 3.08999462 17.01847264 +C 4.47805471 3.97031825 16.11183977 +H 4.57620402 2.75377548 17.89273285 +H 5.19831242 4.40059713 18.11601677 +H 7.36199557 3.6407709 17.54038588 +C 9.72961415 0.44188959 17.98679635 +C 7.22617124 0.51987156 17.93318581 +C 8.45104526 0.29151416 17.21631118 +H 10.01037948 1.50656206 17.99512419 +H 10.56492534 -0.09249017 17.53155514 +H 9.60316417 0.12265186 19.02749752 +H 7.30440123 0.45791186 19.02195208 +H 6.33020881 0.03818311 17.53819802 +H 6.92462494 1.68765162 17.63116895 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 280, +label = "[Pt]=CCC#[Pt] + O=CC#[Pt] <=> [Pt]CCC#[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80508e-13,'m^2/(molecule*s)'), n=1.40757, Ea=(71.1827,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00843, dn = +|- 0.00108187, dEa = +|- 0.00681359 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04081786 1.67448007 12.65020332 +Pt 2.82014297 1.65971731 12.57248918 +Pt 5.68324819 1.64844202 12.6347799 +Pt 1.44032526 4.12122636 12.61236815 +Pt 4.24769182 4.12113174 12.59044002 +Pt 7.08730389 4.09037299 12.64094915 +Pt 2.83199684 6.54814094 12.66299549 +Pt 5.64037838 6.58492061 12.61293881 +Pt 8.52323502 6.58207826 12.62011778 +Pt 0.06546842 0.03957292 15.02371145 +Pt 2.85036727 0.05100969 14.90685089 +Pt 5.63165322 -0.01616753 15.08628031 +Pt 1.41720349 2.49373035 14.89312017 +Pt 4.22497854 2.44697204 14.87746265 +Pt 7.07202164 2.63453305 15.28780688 +Pt 2.84591314 4.89411717 15.18606709 +Pt 5.71978372 5.03188889 14.95206564 +Pt 8.55546278 4.97264905 14.89158922 +C 5.01721464 3.73338203 17.43560929 +C 6.48437265 3.36961115 17.09189409 +C 4.39795222 4.01740796 16.09262898 +H 4.49450563 2.91739157 17.9513273 +H 4.99029096 4.6153558 18.08875903 +H 7.24115872 3.91909969 17.65547842 +O 7.3075721 0.13679482 18.53395276 +C 7.03617084 0.87550865 17.63731826 +C 7.11034275 0.81113235 16.15808535 +H 6.65439439 2.04363694 17.83983902 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 281, +label = "CCO[Pt] + CC[Pt] <=> CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39528e-17,'m^2/(molecule*s)'), n=1.68235, Ea=(39.5514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02343, dn = +|- 0.0029835, dEa = +|- 0.01879 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00722228 1.62393799 12.65409443 +Pt 2.84918272 1.63848148 12.57812421 +Pt 5.68876684 1.64669459 12.60534167 +Pt 1.43215552 4.09274751 12.57412881 +Pt 4.26836652 4.0952736 12.58448619 +Pt 7.0975314 4.06846728 12.61894842 +Pt 2.86157769 6.55568034 12.61416774 +Pt 5.65765819 6.56365388 12.63555011 +Pt 8.50498022 6.54357536 12.56749911 +Pt 0.10151482 -0.02834014 15.1202819 +Pt 2.91596543 0.01995138 14.92057726 +Pt 5.70039287 0.00436555 14.88548038 +Pt 1.48998845 2.47814524 14.8891101 +Pt 4.28188166 2.4708285 14.90331804 +Pt 7.12866804 2.51112563 14.9865065 +Pt 2.87320616 4.90672464 14.89209666 +Pt 5.71630853 4.92557882 14.90459295 +Pt 8.56431552 4.94782176 14.90380488 +O 7.1669124 2.18720872 17.1411058 +C 7.70748058 3.19727796 18.02812029 +C 7.39105142 2.85107383 19.47630081 +H 8.78885908 3.29063306 17.86123723 +H 7.24392274 4.14576466 17.74103054 +H 6.31235098 2.77413228 19.62834026 +H 7.84917668 1.9031319 19.76866947 +H 7.78232002 3.633321 20.13313765 +C -0.45137866 -1.03982816 17.99236045 +C 0.1361988 0.04287269 17.13072615 +H -1.4653038 -1.31609397 17.69868748 +H -0.46959946 -0.70584277 19.03933684 +H 0.17291371 -1.9452664 17.96055312 +H 1.11135423 0.38223054 17.49941947 +H -0.66580856 1.18876628 17.16013563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 282, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> [Pt]C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.77652e-08,'m^2/(molecule*s)'), n=0.621365, Ea=(85.4167,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0506, dn = +|- 0.00635926, dEa = +|- 0.0400505 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01798874 1.68014871 12.62289817 +Pt 2.7976897 1.73985539 12.679802 +Pt 5.60090772 1.6541135 12.58301672 +Pt 1.32823766 4.11171106 12.69219379 +Pt 4.20535343 4.12691591 12.64181383 +Pt 7.02643974 4.10249616 12.6075697 +Pt 2.7826052 6.56035132 12.57435451 +Pt 5.60251381 6.55051852 12.59198118 +Pt 8.43893707 6.54255053 12.5903008 +Pt -0.12407526 0.06527068 14.89814566 +Pt 2.72169129 0.08805464 14.84109874 +Pt 5.55441911 -0.02062373 14.88391288 +Pt 1.3157912 2.47379448 15.26480336 +Pt 4.09333605 2.43953679 15.09431078 +Pt 7.04193972 2.3938719 14.8859655 +Pt 2.6937205 4.96286094 14.91375986 +Pt 5.50788626 5.08975297 14.98220874 +Pt 8.3988947 4.88383411 15.06137572 +C 6.07774487 4.2785234 17.00655529 +C 7.16874299 5.11701963 16.63829226 +C 5.72134813 3.25202478 16.06539936 +H 5.48345312 4.48797093 17.8938849 +H 7.37938123 5.94526363 17.31351065 +C 1.85792572 1.6818141 18.11873998 +C 1.24361005 2.50914977 17.26906602 +H 1.72451589 1.81948278 19.19009886 +H 2.4928698 0.86307241 17.80602627 +H 4.4943172 2.48267067 16.68401419 +H 0.62399042 3.31654284 17.65035164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 283, +label = "[Pt]CCC#[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.42443e-06,'m^2/(molecule*s)'), n=-0.461041, Ea=(178.018,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01247, dn = +|- 0.00159639, dEa = +|- 0.010054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01108521 1.64667251 12.6455586 +Pt 2.86626129 1.66865872 12.63502574 +Pt 5.66455764 1.62004981 12.64115482 +Pt 1.41531751 4.08108655 12.57632288 +Pt 4.27643551 4.0680544 12.65004772 +Pt 7.05296834 4.09351504 12.60561145 +Pt 2.85467656 6.52072379 12.57546339 +Pt 5.64243554 6.56140826 12.63759249 +Pt 8.49665321 6.55370613 12.60616511 +Pt -0.00270878 0.03613825 15.05345198 +Pt 2.81993731 0.00727637 14.90001698 +Pt 5.63667398 -0.19362755 14.89940698 +Pt 1.43492822 2.43035584 14.93578531 +Pt 4.29032386 2.3650507 15.19040498 +Pt 7.0848482 2.53085474 15.01047795 +Pt 2.85392621 4.76061638 14.87950706 +Pt 5.65362743 5.01154497 15.09238523 +Pt 8.48197164 4.86068274 14.88687401 +C 5.71509456 3.5917473 17.67313222 +C 5.68072108 5.04239815 17.18408492 +C 5.76783616 2.63552408 16.50743425 +H 4.82363032 3.356322 18.2692846 +H 6.59163281 3.41568715 18.31081205 +H 4.78665145 5.5705465 17.50971211 +H 6.57251732 5.59509874 17.47794229 +N 6.99985975 -0.28283016 16.37688107 +C 6.69410565 0.33681314 17.56600739 +H 7.55558181 0.59831542 18.19072172 +H 5.89000882 -0.15571591 18.12348527 +H 6.17541201 1.41837592 17.2277903 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 284, +label = "COCO[Pt] + O=CC[Pt] <=> 1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.68131e-14,'m^2/(molecule*s)'), n=1.72473, Ea=(8.21076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04147, dn = +|- 0.00523448, dEa = +|- 0.0329666 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {11,S} +9 *4 O u0 p2 c0 {10,S} {17,S} +10 C u0 p0 c0 {8,S} {9,S} {12,S} {13,S} +11 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,S} {10,S} +8 *4 O u0 p2 c0 {9,S} {16,S} {17,vdW} +9 C u0 p0 c0 {7,S} {8,S} {11,S} {12,S} +10 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *3 H u0 p0 c0 {8,S} +17 *6 X u0 p0 c0 {8,vdW} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00310875 1.63941748 12.63476037 +Pt 2.84274696 1.63335741 12.57019983 +Pt 5.68900211 1.64428686 12.60740887 +Pt 1.41634452 4.08953388 12.62372839 +Pt 4.26671769 4.08054639 12.57940278 +Pt 7.10867986 4.06295326 12.6619694 +Pt 2.84856862 6.53432178 12.58399252 +Pt 5.6756636 6.52696404 12.58252072 +Pt 8.50574768 6.51891959 12.59678484 +Pt 0.04531367 -0.02581703 14.9122309 +Pt 2.84796986 0.00645445 14.89631034 +Pt 5.69681233 -0.00513968 14.87962599 +Pt 1.46637383 2.42238484 14.90860198 +Pt 4.26071738 2.43469051 14.90602948 +Pt 7.09262439 2.41522516 15.11797755 +Pt 2.8969241 4.88836681 14.90167257 +Pt 5.69107598 4.89448268 14.9107354 +Pt 8.55773456 4.91291797 14.99601211 +O 9.35067528 5.71748399 19.20631985 +O 8.49089025 4.91696596 17.1739684 +C 8.78054611 6.07187267 17.98986594 +C 10.69721151 5.20680297 19.11167208 +H 9.45082301 6.69761006 17.37748197 +H 7.85577262 6.61241515 18.21486881 +H 11.34510435 5.92287405 18.59101249 +H 10.72490352 4.25001912 18.583756 +H 11.04256735 5.07516317 20.13452611 +O 5.45716325 3.65429816 18.32055749 +C 7.05230792 2.17523193 17.20454623 +C 6.50563695 3.43923109 17.7724083 +H 8.09470234 2.05426495 17.50012145 +H 6.42864234 1.32350775 17.48443172 +H 7.48292262 4.36383859 17.55940439 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 285, +label = "CCC[Pt] + C=CC#[Pt] <=> CCC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.80046e-20,'m^2/(molecule*s)'), n=2.71033, Ea=(228.794,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02394, dn = +|- 0.00304783, dEa = +|- 0.0191952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02117941 1.60465141 12.65323742 +Pt 2.82069993 1.61404019 12.57521051 +Pt 5.67361373 1.62224031 12.6274145 +Pt 1.40456767 4.0685105 12.57764494 +Pt 4.23903092 4.06682269 12.58608474 +Pt 7.07282397 4.04222899 12.61942925 +Pt 2.8501954 6.53236315 12.64566863 +Pt 5.62994219 6.53240323 12.62868852 +Pt 8.48378378 6.51828326 12.57046843 +Pt -0.05738068 -0.09665774 15.08832497 +Pt 2.8336953 -0.04978069 14.90770787 +Pt 5.58792405 -0.06010912 14.90757401 +Pt 1.40489611 2.42917613 14.89331164 +Pt 4.19938794 2.40426992 14.89817423 +Pt 7.02903218 2.42834578 15.10306021 +Pt 2.78424853 4.82259834 14.90884674 +Pt 5.65611029 4.83700843 14.89459098 +Pt 8.47394217 4.87031415 14.91854212 +C 5.98356042 1.947397 17.97360665 +C 6.26283076 2.05157985 19.48090816 +C 7.17340659 2.31998015 17.11568365 +H 5.63500728 0.94137398 17.71165616 +H 5.15557098 2.61328993 17.70086453 +H 7.02639484 1.33913578 19.80047098 +H 5.35556141 1.84019052 20.05221154 +H 6.60823233 3.05407641 19.74912478 +H 7.79410722 3.12664334 17.52471038 +H 7.98130562 1.36428854 17.19278134 +C 0.30233334 -0.49714178 18.18188723 +C 0.25999866 -1.84258008 18.35914783 +C 0.06130001 0.11613469 16.92739985 +H 0.53519498 0.1585526 19.01756747 +H -0.01994937 -2.50071107 17.54547542 +H 0.50180563 -2.2810618 19.3201667 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 286, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.63684e-07,'m^2/(molecule*s)'), n=0.560601, Ea=(203.591,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0073, dn = +|- 0.000937483, dEa = +|- 0.00590425 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00652999 1.66961033 12.62202272 +Pt 2.86941612 1.68459758 12.62463778 +Pt 5.66982088 1.65834683 12.6143367 +Pt 1.42500237 4.10922415 12.57461037 +Pt 4.27940799 4.10006813 12.65690527 +Pt 7.06366305 4.10959291 12.65206323 +Pt 2.85093932 6.55307492 12.59056589 +Pt 5.65104957 6.56620373 12.63674313 +Pt 8.50654099 6.56538682 12.59940823 +Pt 0.05513088 0.03923249 15.00591928 +Pt 2.83638207 0.05947694 14.91201444 +Pt 5.60855432 -0.0607075 14.91268162 +Pt 1.44518417 2.50412169 14.90764507 +Pt 4.24068404 2.45252599 15.13863732 +Pt 7.10861897 2.60340996 15.03434751 +Pt 2.8413085 4.89244635 14.89312064 +Pt 5.6755628 5.05465593 15.14793142 +Pt 8.51435037 4.94235192 14.89188908 +C 5.59103426 3.6802062 17.71280064 +C 5.64678777 5.13400105 17.24246281 +C 5.60083488 2.7459653 16.52816168 +H 4.67801002 3.47579112 18.28599854 +H 6.44457225 3.44010243 18.35872589 +H 4.77021295 5.7125146 17.52888113 +H 6.56115991 5.64388688 17.54302919 +N 6.93596467 0.80352805 16.11153267 +H 6.23794433 1.46390592 16.85899255 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 287, +label = "CC=[Pt] + OC[Pt] <=> OC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95276e-12,'m^2/(molecule*s)'), n=1.32326, Ea=(53.9325,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01876, dn = +|- 0.00239491, dEa = +|- 0.0150831 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01234195 1.63154942 12.56600727 +Pt 2.86078694 1.64965151 12.62067844 +Pt 5.65646119 1.64283441 12.6291552 +Pt 1.42708871 4.08601401 12.58066837 +Pt 4.27926989 4.08004082 12.6629696 +Pt 7.07454403 4.09383401 12.62837089 +Pt 2.84029011 6.53608621 12.58073603 +Pt 5.67417528 6.50903665 12.63076388 +Pt 8.50351576 6.53804019 12.59110761 +Pt 0.01370412 0.01563066 14.89839512 +Pt 2.85744849 0.00893387 14.90051598 +Pt 5.6941398 -0.01863702 14.91446629 +Pt 1.42314409 2.45029464 14.91318604 +Pt 4.27251561 2.42626664 15.12125673 +Pt 7.12434853 2.42960693 14.89489862 +Pt 2.84005808 4.90148615 14.89868312 +Pt 5.68138674 4.90904149 15.12984906 +Pt 8.53549007 4.89879106 14.91060854 +C 5.26397181 5.80247559 18.0454486 +C 5.78467126 4.78893033 17.07753605 +H 5.99821652 6.62213633 18.06381027 +H 4.30658761 6.23189249 17.74998599 +H 5.20132319 5.3922599 19.05883211 +H 6.61876552 4.18775581 17.44897732 +O 3.17675675 2.4269626 17.88072447 +C 4.34382848 2.5199611 17.16109912 +H 5.08797049 1.85563185 17.60869341 +H 4.82346756 3.61442236 17.27495455 +H 2.45025898 2.81940368 17.35751088 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 288, +label = "O=CC[Pt] + CC=[Pt] <=> CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.35269e-11,'m^2/(molecule*s)'), n=0.113449, Ea=(39.9081,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01329, dn = +|- 0.00170154, dEa = +|- 0.0107162 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0002903 1.60003595 12.62456694 +Pt 2.81895714 1.63005096 12.57974986 +Pt 5.65075106 1.63649919 12.57806451 +Pt 1.40899797 4.08706605 12.57357177 +Pt 4.25007289 4.09948818 12.62598859 +Pt 7.05313692 4.10672816 12.6014106 +Pt 2.84409609 6.5519596 12.6394899 +Pt 5.62949083 6.520332 12.6818793 +Pt 8.48323975 6.54045969 12.57274642 +Pt -0.04278068 0.04797477 15.16757863 +Pt 2.82034651 0.00220985 14.89394632 +Pt 5.61403748 0.00292629 14.89987598 +Pt 1.40875453 2.482841 14.91379253 +Pt 4.21014869 2.44032575 14.89627786 +Pt 7.05582507 2.469183 14.8553396 +Pt 2.79338009 4.90725738 14.90500143 +Pt 5.65165527 4.869342 15.11764846 +Pt 8.48929093 4.91077105 14.90189736 +O 3.70132357 4.26555437 18.3370988 +C 5.83365034 4.65469797 17.2174579 +C 4.51714678 4.96672558 17.7899566 +H 6.5738757 5.40647679 17.49763951 +H 6.14660732 3.64856552 17.48756357 +H 4.27200202 6.10501919 17.64315907 +C -0.96114731 0.79940751 18.01625326 +C 0.08419952 0.26151494 17.0907029 +H -0.77133198 0.48951492 19.04971891 +H -0.87327016 1.89411662 17.99123778 +H -1.97823176 0.53529595 17.7273291 +H 1.10528853 0.3433865 17.47412769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 289, +label = "[Pt]CCC#[Pt] + [Pt]N=O <=> [Pt]=CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.63885e-07,'m^2/(molecule*s)'), n=0.38023, Ea=(182.937,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03684, dn = +|- 0.00466091, dEa = +|- 0.0293543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00730343 1.65273208 12.5886203 +Pt 2.86580436 1.64838591 12.60359135 +Pt 5.67323076 1.63870547 12.61075623 +Pt 1.44746609 4.08990973 12.61005817 +Pt 4.25585771 4.09570644 12.7162951 +Pt 7.05068052 4.07995185 12.65039949 +Pt 2.84455296 6.51213595 12.61285485 +Pt 5.67612975 6.51126247 12.60382633 +Pt 8.5084471 6.5291894 12.573603 +Pt 0.04973246 0.00545586 14.86974501 +Pt 2.87154833 -0.01039587 14.88317935 +Pt 5.68264503 -0.06235624 14.89083469 +Pt 1.44269686 2.40100856 14.89859629 +Pt 4.22972182 2.34074047 15.07032218 +Pt 7.18566472 2.34369325 15.06874546 +Pt 2.87031995 4.85989522 15.0827733 +Pt 5.73238874 4.95188728 15.16189104 +Pt 8.53672511 4.87490559 14.87332011 +C 5.71858245 3.61673803 17.55426629 +C 5.70613137 5.03495729 17.09925684 +C 5.71150984 3.00224239 16.16263743 +H 4.84609052 3.32356139 18.1611639 +H 6.62307022 3.36593186 18.12739093 +H 5.89670427 5.89790839 17.73399595 +H 3.61002259 5.64971459 17.43960757 +O 2.46154665 4.1656783 17.89449458 +N 2.85251618 5.0136995 17.08142885 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 290, +label = "[Pt]=CCC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.49926e-08,'m^2/(molecule*s)'), n=0.81297, Ea=(142.905,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04453, dn = +|- 0.00561299, dEa = +|- 0.0353504 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01424039 1.66378739 12.63635363 +Pt 2.78171635 1.61358375 12.54109629 +Pt 5.72464938 1.62600503 12.57789139 +Pt 1.4589386 4.12925151 12.61115339 +Pt 4.27548155 4.19811288 12.54929309 +Pt 7.09479541 4.11184892 12.64683015 +Pt 2.84400093 6.55582956 12.72677805 +Pt 5.72101491 6.5438626 12.75791932 +Pt 8.51679709 6.57417197 12.62312533 +Pt 0.07001008 0.07140614 14.98122466 +Pt 2.90025898 0.08533608 15.13303136 +Pt 5.77539961 0.02282442 15.05653558 +Pt 1.42089784 2.49665972 14.90026365 +Pt 4.22968018 2.53371274 14.60228383 +Pt 7.13609779 2.49008104 15.13194873 +Pt 2.87725594 4.95603816 15.253802 +Pt 5.83870477 4.96274846 15.28366507 +Pt 8.61138254 4.94720523 14.89514491 +C 4.97971607 3.23264364 17.22423566 +C 6.36872519 3.46443174 16.75973911 +C 4.26039432 3.85524846 16.10584463 +H 4.72456142 3.49230442 18.25527123 +H 4.66430273 1.87394071 17.07562231 +H 7.12771981 3.71482098 17.5023717 +O 4.39017865 -0.92332899 18.59552551 +C 4.39642544 -0.31555238 17.59501351 +C 4.41256348 0.52936322 16.54892476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 291, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.88403e-11,'m^2/(molecule*s)'), n=0.624956, Ea=(100.357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02517, dn = +|- 0.00320307, dEa = +|- 0.0201728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01032841 1.62960627 12.63414471 +Pt 2.82224752 1.6525293 12.5727843 +Pt 5.6576897 1.65284136 12.58918565 +Pt 1.40766237 4.1011068 12.5666876 +Pt 4.25699731 4.119507 12.62251174 +Pt 7.0484974 4.12123949 12.61852001 +Pt 2.83610972 6.56697814 12.62080326 +Pt 5.63408071 6.55005607 12.66318991 +Pt 8.48529785 6.55457512 12.5771088 +Pt -0.01588991 0.05255542 15.12628179 +Pt 2.83756822 0.046353 14.88504046 +Pt 5.63469041 0.03300448 14.91050579 +Pt 1.40987741 2.50566226 14.89671926 +Pt 4.22707095 2.4783174 14.89155638 +Pt 7.05499051 2.5080183 14.9111505 +Pt 2.79540878 4.93130512 14.88884018 +Pt 5.65442176 4.92987648 15.13051193 +Pt 8.49297746 4.93981206 14.90648156 +C 4.05172552 3.62407675 18.3270391 +C 5.41948354 4.18677413 18.14519797 +C 5.81488159 5.17868334 17.28129664 +H 3.31477053 4.0953755 17.67435749 +H 4.03870839 2.54725868 18.11673674 +H 3.73683177 3.737938 19.37191636 +H 6.18990065 3.78466671 18.80537337 +H 6.79825051 5.62078505 17.4363659 +C 0.50844661 0.91800701 18.05002737 +C -0.07276113 -0.09073409 17.10067278 +H -0.15874469 1.78986735 18.08446124 +H 1.49433745 1.2707384 17.74467842 +H 0.56494034 0.5017016 19.06359088 +H -0.97257603 -0.58625804 17.47741676 +H 0.74851873 -1.22331419 17.20538836 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 292, +label = "CCC(=O)[Pt] + vacantX <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62693e-08,'m^2/(molecule*s)'), n=-0.563282, Ea=(147.741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07352, dn = +|- 0.00914064, dEa = +|- 0.0575675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00139359 1.63309539 12.56719021 +Pt 2.87315542 1.664677 12.65988785 +Pt 5.6322822 1.65443643 12.64784682 +Pt 1.41788092 4.094177 12.57805234 +Pt 4.24369718 4.06310658 12.64486776 +Pt 7.0734362 4.09063954 12.58391568 +Pt 2.82984097 6.54516781 12.5812389 +Pt 5.65926437 6.54830607 12.57191864 +Pt 8.49513024 6.54654146 12.58024061 +Pt -0.00782289 0.00694499 14.9157304 +Pt 2.81994876 -0.01630277 14.88067759 +Pt 5.66570093 -0.01781189 14.91042628 +Pt 1.37662177 2.46700179 14.86563853 +Pt 4.22611963 2.44828912 15.3602687 +Pt 7.10653577 2.44475464 14.88207824 +Pt 2.80798599 4.93576158 14.90543135 +Pt 5.65898953 4.9506567 14.88616244 +Pt 8.48842107 4.91524059 14.89921765 +O 5.77884972 3.28652876 17.8337458 +C 3.23105994 2.16799552 17.7472127 +C 3.70404362 1.00341717 18.56503422 +C 5.08034743 2.94256722 16.96310711 +H 2.33731569 1.97576972 17.1597518 +H 3.17196611 3.13470707 18.23962076 +H 4.60697155 1.21957358 19.13619034 +H 2.9029327 0.76672468 19.28021455 +H 3.86541975 0.11251231 17.95691353 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 293, +label = "CC(C)[Pt] + ON[Pt] <=> ON=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.71005e-19,'m^2/(molecule*s)'), n=2.6641, Ea=(78.9552,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0102, dn = +|- 0.00130725, dEa = +|- 0.008233 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *4 N u0 p1 c0 {12,S} {14,S} {16,S} +14 *3 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,S} {15,S} +14 *4 N u0 p1 c0 {13,S} {16,D} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01737642 1.62701938 12.63071205 +Pt 2.83045812 1.6308681 12.58554393 +Pt 5.67888394 1.62765824 12.62952296 +Pt 1.40376174 4.07239285 12.57408597 +Pt 4.25758324 4.0727379 12.57344508 +Pt 7.07767755 4.07530016 12.59567675 +Pt 2.83092276 6.52699694 12.60017521 +Pt 5.63539123 6.56450682 12.63833304 +Pt 8.5192251 6.56446718 12.63839956 +Pt 0.00867023 -0.072794 15.02874398 +Pt 2.82902548 -0.01928304 14.93696369 +Pt 5.64883254 -0.07082563 15.02409119 +Pt 1.41250525 2.41191823 14.90481096 +Pt 4.24744105 2.41266681 14.90295425 +Pt 7.07787495 2.57275524 15.00193292 +Pt 2.82965482 4.78612326 14.87293543 +Pt 5.65117533 4.9033664 14.90815628 +Pt 8.50309374 4.90318459 14.90909237 +C 8.34880083 2.39178619 18.33250853 +C 5.77000102 2.4293714 18.30059609 +C 7.07245588 2.64896809 17.53095479 +H 8.3696464 3.07552761 19.19068421 +H 9.24364552 2.57927477 17.73360029 +H 8.39909437 1.3697057 18.7149004 +H 5.67416371 1.4049713 18.66894407 +H 5.75295158 3.10135514 19.16765607 +H 4.89562646 2.65517231 17.68482546 +H 7.09303261 3.67800392 17.16498897 +O 7.06426258 -0.75356873 17.57534748 +N 7.0710073 0.14702373 16.50305669 +H 7.07241538 1.44455727 16.84494687 +H 7.04548154 -1.65571166 17.16858141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 294, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89559e-09,'m^2/(molecule*s)'), n=2.18146, Ea=(231.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04369, dn = +|- 0.00550922, dEa = +|- 0.0346969 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03324834 1.64974436 12.64609411 +Pt 2.84211945 1.64022802 12.58957192 +Pt 5.66727933 1.66363162 12.64404972 +Pt 1.44047096 4.08693142 12.57193476 +Pt 4.27545745 4.07545793 12.64303436 +Pt 7.08668936 4.09019513 12.61757648 +Pt 2.841468 6.54345099 12.5805171 +Pt 5.6604238 6.50074716 12.64630209 +Pt 8.50770119 6.55768819 12.57148227 +Pt 0.03734374 0.01922818 14.94026807 +Pt 2.84641592 -0.01782385 14.90849 +Pt 5.72904036 0.02386064 14.89857752 +Pt 1.40886628 2.47043806 14.91002402 +Pt 4.14953552 2.39438473 14.97700327 +Pt 7.19072198 2.47382703 15.11248382 +Pt 2.88668745 4.94747768 14.89857215 +Pt 5.74027684 4.98680719 15.10954231 +Pt 8.6150035 4.971313 14.85845781 +N 6.38731535 3.68710707 16.46112699 +C 6.92792935 4.00271411 17.77115889 +H 7.88084194 4.54264467 17.7054067 +H 6.20581166 4.62152292 18.3142209 +H 7.08517052 3.07036231 18.32396633 +C 3.74314397 2.1328852 19.42717063 +C 3.9072846 2.24878378 18.10950881 +C 4.06137731 2.34229059 16.85710471 +H 3.20667702 2.88227546 20.0019307 +H 4.13283946 1.2784955 19.97422776 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 295, +label = "O=CC[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.92387e-13,'m^2/(molecule*s)'), n=1.24613, Ea=(10.3211,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01224, dn = +|- 0.00156803, dEa = +|- 0.00987543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01167924 1.60150029 12.61837782 +Pt 2.83329091 1.62767815 12.58045259 +Pt 5.66407794 1.62862858 12.58381591 +Pt 1.42040778 4.08063832 12.57127945 +Pt 4.26610186 4.09318111 12.63077522 +Pt 7.06361218 4.09646285 12.60857555 +Pt 2.85058283 6.54376963 12.62813563 +Pt 5.64414388 6.52006367 12.68069958 +Pt 8.49085628 6.53445978 12.57539984 +Pt -0.00322954 0.02319408 15.14159695 +Pt 2.84695834 0.00033781 14.90370057 +Pt 5.6501578 -0.00913346 14.91176167 +Pt 1.43394033 2.4605096 14.9130584 +Pt 4.2429334 2.42440533 14.90463901 +Pt 7.09270167 2.44341918 14.87154367 +Pt 2.81894716 4.89249021 14.89882188 +Pt 5.68310364 4.86532682 15.10747928 +Pt 8.52394131 4.90080224 14.89631635 +O 3.73599251 4.37420388 18.30801772 +C 5.9509283 4.74746427 17.22196649 +C 4.63894115 4.91546257 17.77777725 +H 6.60917348 5.58006455 17.46495399 +H 6.36176951 3.78093969 17.52373355 +H 4.3512238 6.2726225 17.46371174 +O -1.17376466 0.53074026 17.81634075 +C -0.05236179 0.09829662 17.16746704 +H 0.82449016 0.5627566 17.62803952 +H -1.96280305 0.29715265 17.28180271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 296, +label = "[Pt]CCC#[Pt] + O=CO[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.88474e-07,'m^2/(molecule*s)'), n=0.6539, Ea=(163.589,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02307, dn = +|- 0.00293875, dEa = +|- 0.0185082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02098545 1.65477358 12.64112986 +Pt 2.83629217 1.64797651 12.58848416 +Pt 5.67536283 1.65290316 12.63834779 +Pt 1.42074221 4.09877527 12.58085299 +Pt 4.24999689 4.08807897 12.60713489 +Pt 7.08801469 4.06873004 12.64377478 +Pt 2.8271804 6.56519726 12.62093463 +Pt 5.66297958 6.54355702 12.5609318 +Pt 8.51460867 6.55073982 12.59625559 +Pt 0.05246297 -0.0178635 14.91222414 +Pt 2.82995086 0.00264743 14.88605281 +Pt 5.670587 0.00627271 15.04634843 +Pt 1.4435018 2.48975354 14.89383526 +Pt 4.19120134 2.51801322 14.99745193 +Pt 7.17733816 2.53217036 15.24141403 +Pt 2.83633748 4.94004473 14.9179455 +Pt 5.69142018 4.93994353 14.90874522 +Pt 8.52557272 4.95317318 14.91868257 +C 5.81964125 1.9028722 17.59413006 +C 7.19904319 2.46782032 17.28330728 +C 5.46920592 1.61858219 16.16048146 +H 5.81575422 0.98827207 18.20219185 +H 5.13720267 2.6309253 18.05173154 +H 7.47409351 3.39492658 17.79118379 +H 8.20656327 1.20554243 17.48992307 +O 8.7760647 0.28884213 17.42388636 +O 9.06207567 -1.75369893 18.3236013 +C 8.62257229 -0.62585808 18.39774886 +H 8.06510682 -0.248757 19.27319574 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 297, +label = "CC(=O)[Pt] + vacantX <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.75187e-13,'m^2/(molecule*s)'), n=1.52301, Ea=(139.409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06567, dn = +|- 0.00819433, dEa = +|- 0.0516077 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 3.018e-05 1.61847852 12.61835033 +Pt 2.83556941 1.64035382 12.57869915 +Pt 5.66613567 1.63374914 12.58950767 +Pt 1.41167909 4.08526367 12.57012023 +Pt 4.26467536 4.09627242 12.62236786 +Pt 7.05774642 4.09982497 12.62961164 +Pt 2.85014635 6.54420084 12.6159244 +Pt 5.65877239 6.53715064 12.61842694 +Pt 8.49907089 6.53471164 12.57831124 +Pt 0.03159117 -0.04256352 15.03128381 +Pt 2.88231816 0.02101496 14.88422572 +Pt 5.66637813 -0.00451573 14.90462395 +Pt 1.42579479 2.4506773 14.90639841 +Pt 4.25304886 2.43959925 14.91170581 +Pt 7.07854191 2.44962294 14.90882668 +Pt 2.78878769 4.86983359 14.89539526 +Pt 5.65517809 4.91959187 15.0731371 +Pt 8.50797194 4.89286731 14.91359723 +O 5.73570078 4.78028733 17.99838904 +C 4.47698028 6.98734266 17.36061505 +C 5.44957577 5.27850114 16.97352121 +H 3.73994439 6.43136346 17.93059405 +H 5.33281765 7.34233391 17.92566585 +H 3.953515 7.9017874 16.98041617 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 298, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.83656e-09,'m^2/(molecule*s)'), n=1.06478, Ea=(66.0485,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01016, dn = +|- 0.00130278, dEa = +|- 0.00820489 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02734044 1.59455399 12.63783494 +Pt 2.82641891 1.67225636 12.5591282 +Pt 5.66742426 1.6434774 12.5743976 +Pt 1.40717729 4.1329118 12.7114917 +Pt 4.23986511 4.12159622 12.63632879 +Pt 7.09795125 4.07801024 12.60855877 +Pt 2.85398848 6.54389824 12.63257889 +Pt 5.67053755 6.52736496 12.60095999 +Pt 8.51004444 6.52363616 12.59491874 +Pt 0.09409637 -0.05150155 15.12190236 +Pt 2.87996767 0.09361873 14.80937289 +Pt 5.68175753 0.03512005 14.88821884 +Pt 1.4343321 2.48146143 14.95679241 +Pt 4.25498743 2.46680697 14.88224923 +Pt 7.13674573 2.39920291 14.89183171 +Pt 2.78588986 4.93876789 15.11433566 +Pt 5.72124509 4.8336701 14.96660492 +Pt 8.4780348 4.95399452 15.16881048 +C 5.80760281 3.83011819 17.90740558 +C 7.51769788 5.46737994 17.06807382 +C 6.17443045 4.91780639 16.92983339 +H 4.94688741 3.23365752 17.6097954 +H 5.61604301 4.27659014 18.89221612 +H 6.65894028 3.14730502 18.02150096 +H 8.13129054 5.01667772 17.85531424 +H 7.59231337 6.55941276 17.08714335 +O 4.70445865 7.19099452 18.02229638 +C 3.26039084 5.50131334 17.08093396 +C 4.42739279 6.41891063 16.93774235 +H 3.43355933 4.58457856 17.63970337 +H 2.4257077 6.05486945 17.52259667 +H 5.29058586 7.91804014 17.74713232 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 299, +label = "N[Pt] + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56822e-06,'m^2/(molecule*s)'), n=-0.715205, Ea=(41.9709,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05281, dn = +|- 0.00663016, dEa = +|- 0.0417566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *2 O u0 p2 c0 {6,S} {7,S} {8,vdW} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *1 X u0 p0 c0 {5,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} {8,vdW} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00956361 1.63406335 12.60202159 +Pt 2.81929935 1.62301669 12.57758004 +Pt 5.66481367 1.63658641 12.58822775 +Pt 1.41974581 4.08214418 12.579659 +Pt 4.25542481 4.08961836 12.60929573 +Pt 7.07112396 4.08945948 12.6114338 +Pt 2.83116204 6.53928913 12.59310136 +Pt 5.65596993 6.5063292 12.65544715 +Pt 8.48981949 6.54111197 12.58755636 +Pt -0.00723273 0.02110181 14.93134989 +Pt 2.83960502 0.02166977 14.92832967 +Pt 5.66444761 0.00655944 14.91497361 +Pt 1.41524055 2.46021641 14.92563401 +Pt 4.21568242 2.43076721 14.8787936 +Pt 7.08684188 2.45054453 14.93759273 +Pt 2.82487214 4.90956192 14.90291881 +Pt 5.66943017 4.94913978 15.04715149 +Pt 8.52565077 4.91856757 14.88598927 +N 5.86895954 4.26661246 16.92046417 +H 5.00114254 4.29189186 17.45382268 +H 6.60267589 4.74030087 17.43952945 +O 10.41217992 4.60485165 18.3238401 +H 10.16565477 5.33658646 17.74177041 +H 10.23454653 3.8181407 17.79065194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 300, +label = "CC(C)[Pt] + C#[Pt] <=> CC(C)=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.846e-13,'m^2/(molecule*s)'), n=1.66415, Ea=(132.014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02648, dn = +|- 0.00336696, dEa = +|- 0.021205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01675575 1.63844676 12.63950687 +Pt 2.82108499 1.63652716 12.59683428 +Pt 5.67623737 1.64695971 12.63303776 +Pt 1.41911449 4.05340612 12.63502465 +Pt 4.24095738 4.08419321 12.5958376 +Pt 7.0694963 4.05762044 12.63577039 +Pt 2.85838289 6.54298255 12.63370077 +Pt 5.65214184 6.53628682 12.59576368 +Pt 8.49917027 6.5278989 12.55557965 +Pt -0.01793819 -0.00675181 15.04388507 +Pt 2.85898358 -0.02924148 14.89269117 +Pt 5.62830022 -0.01920183 14.88617727 +Pt 1.39994811 2.4629516 15.0454994 +Pt 4.2069931 2.45483425 14.91610883 +Pt 6.97747275 2.48591662 15.15551325 +Pt 2.81001247 4.90581943 14.93307106 +Pt 5.63064607 4.91513311 14.91604097 +Pt 8.47867396 4.91917126 14.89509015 +C 7.57541203 3.55787115 17.94760206 +C 6.38447477 1.31300188 17.92067978 +C 7.20136789 2.32792703 17.16099876 +H 6.70759647 4.2299869 17.95416307 +H 8.40273875 4.10815283 17.49479623 +H 7.82195393 3.30426601 18.98490163 +H 6.38190648 0.33086161 17.44275092 +H 6.73829837 1.21712604 18.95420295 +H 5.34408744 1.66098478 17.94519163 +H 8.43321442 1.66180894 17.07259605 +C 0.87770323 1.12257741 16.44462626 +H 1.52595103 0.74526943 17.24373938 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 301, +label = "CC(=O)[Pt] + OC[Pt] <=> OC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75317e-15,'m^2/(molecule*s)'), n=0.524145, Ea=(102.407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01092, dn = +|- 0.00139897, dEa = +|- 0.00881065 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00051688 1.61630093 12.63654374 +Pt 2.8306796 1.64145702 12.58559999 +Pt 5.66361355 1.6406428 12.59405107 +Pt 1.41718955 4.09133333 12.57254376 +Pt 4.259738 4.09884751 12.60955277 +Pt 7.06898758 4.09549905 12.59912807 +Pt 2.84721542 6.55236139 12.62855034 +Pt 5.64678723 6.54121091 12.64123482 +Pt 8.49343874 6.54449241 12.57834677 +Pt -0.01886675 0.00955687 15.11716762 +Pt 2.83915213 0.00927314 14.89455348 +Pt 5.64041388 0.00616921 14.91136561 +Pt 1.42323609 2.47444895 14.91307748 +Pt 4.24236781 2.46131758 14.91255742 +Pt 7.06528774 2.48124138 14.91613513 +Pt 2.8136709 4.89780001 14.90165254 +Pt 5.67178573 4.89731809 15.04118657 +Pt 8.49404175 4.90876271 14.89861621 +O 4.73445177 4.15702729 17.94884111 +C 6.87197203 5.31573812 18.13969803 +C 5.48948493 5.0344778 17.59856144 +H 6.76300388 5.52114874 19.2106435 +H 7.49215881 4.4272207 18.00636249 +H 7.3337645 6.16800141 17.64557776 +O 0.58490785 0.89799267 17.84830334 +C -0.02163972 -0.04330227 17.10242238 +H -0.89490741 -0.43911246 17.62958573 +H 0.71262226 -1.24002142 17.22866018 +H 1.22603226 1.39088539 17.29076921 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 302, +label = "[Pt]C=CC=[Pt] + C[Pt] <=> [Pt]C=CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25873e-14,'m^2/(molecule*s)'), n=2.01855, Ea=(199.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05713, dn = +|- 0.00715748, dEa = +|- 0.0450776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03313374 1.61918011 12.66069434 +Pt 2.84606467 1.63991541 12.60784019 +Pt 5.66057769 1.63511421 12.61098026 +Pt 1.4283853 4.08784559 12.5909174 +Pt 4.26447601 4.08693285 12.61172423 +Pt 7.08327353 4.08526313 12.60483259 +Pt 2.84588076 6.53305777 12.63282359 +Pt 5.65295564 6.53558573 12.64856058 +Pt 8.49479268 6.54387751 12.58007397 +Pt -0.0193379 0.07460529 15.07676392 +Pt 2.84501919 0.03024505 14.93052935 +Pt 5.64816546 -0.00828875 14.91587219 +Pt 1.38757898 2.44820488 14.92473023 +Pt 4.18934045 2.38412858 14.99747632 +Pt 7.03837164 2.46122116 15.0715168 +Pt 2.78434761 4.85630025 14.96317871 +Pt 5.78168261 5.00657833 15.02367595 +Pt 8.55150416 4.91866257 14.88068864 +C 4.7443351 3.38705395 16.85044314 +C 4.19379249 4.64368165 16.34649183 +C 6.18664833 3.57030003 16.54481096 +H 4.36922083 2.86024941 17.7297607 +H 6.87492246 3.85302643 17.34391692 +H 4.1688663 5.90812714 16.90118532 +C -0.03264619 -0.207365 17.54542529 +H 0.05440367 0.85500238 17.30174731 +H 0.84378722 -0.49205463 18.12919139 +H -0.97792935 -0.37518017 18.06233387 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 303, +label = "[Pt]C=CC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37896e-05,'m^2/(molecule*s)'), n=-0.151995, Ea=(151.745,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02787, dn = +|- 0.00354118, dEa = +|- 0.0223023 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00478185 1.65282606 12.61921823 +Pt 2.84418979 1.61477855 12.61340964 +Pt 5.69616455 1.66559826 12.6177232 +Pt 1.45318166 4.09541432 12.56379968 +Pt 4.28978386 4.09255306 12.61974337 +Pt 7.10257707 4.10278372 12.62489414 +Pt 2.86429884 6.54769013 12.56862392 +Pt 5.70844178 6.52996837 12.6922315 +Pt 8.50414752 6.57112138 12.61616512 +Pt 0.03854407 0.03900978 14.92434756 +Pt 2.84436427 0.0467465 15.12320696 +Pt 5.77314392 0.04542416 14.87372135 +Pt 1.45342311 2.50215259 14.89147054 +Pt 4.25193851 2.48782239 14.93110511 +Pt 7.20521251 2.55628855 15.09648065 +Pt 2.90853805 4.96521921 14.90957367 +Pt 5.75710341 4.91427253 15.10472542 +Pt 8.63912677 4.9729268 14.8650879 +C 5.56535269 2.97444696 17.48263276 +C 6.4797809 3.76796962 16.68371356 +C 4.56265612 2.31839522 16.83533048 +H 5.73228478 2.87381026 18.55490502 +H 7.26697171 4.27443136 17.24687892 +N 3.16625435 0.16582719 17.0656435 +C 2.03754326 0.24893316 17.97599378 +H 2.42488575 0.25771154 19.00308434 +H 1.42224778 1.1487734 17.82324034 +H 1.38262236 -0.61954638 17.84577149 +H 3.88549949 1.20737287 17.19877118 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 304, +label = "O=CC[Pt] + NN[Pt] <=> NN=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26734e-19,'m^2/(molecule*s)'), n=2.78181, Ea=(76.7558,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03279, dn = +|- 0.00415696, dEa = +|- 0.0261804 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00569722 1.60554615 12.59046656 +Pt 2.84682767 1.61282472 12.61163441 +Pt 5.67585088 1.62492883 12.60106542 +Pt 1.42471017 4.11442701 12.55434385 +Pt 4.24349472 4.06969532 12.56642333 +Pt 7.10948296 4.07283046 12.56538631 +Pt 2.85654693 6.54002004 12.66469078 +Pt 5.66655466 6.53740455 12.6011285 +Pt 8.47451427 6.56755227 12.68361361 +Pt 0.06151382 -0.0049886 15.0673629 +Pt 2.86682751 -0.08060786 15.06687197 +Pt 5.70950776 -0.00915331 14.97214144 +Pt 1.42623928 2.5074078 14.81913418 +Pt 4.28317139 2.41295747 14.91500642 +Pt 7.11877488 2.42392404 14.92056976 +Pt 2.87635013 4.89654859 14.94632589 +Pt 5.69850279 4.80658861 14.81119816 +Pt 8.54177268 4.87889582 14.93338045 +O 3.45172689 3.90644158 17.37200248 +C 5.45387876 5.01725546 18.12385123 +C 4.07320604 4.69918716 18.14104405 +H 5.84844124 5.43969888 19.04790447 +H 6.12558503 4.31777856 17.62682818 +H 3.45972413 5.23624142 18.89208669 +N 1.69273638 0.88966433 17.62385221 +N 1.55415281 -0.06092463 16.67768901 +H 1.07967667 0.80649966 18.42474663 +H 2.01802919 1.81755956 17.36157196 +H 1.33598326 -1.12357573 17.27724975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 305, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.58251e-10,'m^2/(molecule*s)'), n=1.52748, Ea=(154.047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01303, dn = +|- 0.00166804, dEa = +|- 0.0105052 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01960672 1.67459711 12.57726067 +Pt 2.80605095 1.74744312 12.68283489 +Pt 5.58510482 1.64041369 12.56586734 +Pt 1.36765787 4.13231873 12.68080162 +Pt 4.25004432 4.12568735 12.65643663 +Pt 7.06663479 4.12741937 12.60562093 +Pt 2.80880424 6.57055959 12.57611028 +Pt 5.65029284 6.5555063 12.60806325 +Pt 8.45967166 6.52391293 12.66588097 +Pt -0.04217725 0.08312477 14.88544469 +Pt 2.79378093 0.15015326 14.87947119 +Pt 5.61971856 0.02242133 14.92181911 +Pt 1.37833079 2.50439155 15.19919165 +Pt 4.19172509 2.48943589 15.21541384 +Pt 7.02780179 2.3988932 14.75567938 +Pt 2.81172639 4.99681678 14.88772001 +Pt 5.62171383 5.08957614 15.08738821 +Pt 8.50427326 5.0169282 15.36336121 +C 6.56072492 3.81109416 17.23210902 +C 6.91704035 5.16662463 16.71527633 +C 5.82136302 3.25338725 16.07548489 +H 6.15199256 3.69991495 18.24139061 +H 6.93179856 6.00049661 17.41424889 +C 9.8121369 3.87731107 17.99752842 +C 10.13361654 2.61475375 18.81329196 +C 9.12205334 3.57187385 16.68800925 +H 10.73266548 4.4319452 17.78194336 +H 9.17049438 4.553578 18.57890036 +H 9.24119387 1.99995493 18.96072679 +H 10.52362702 2.89626412 19.7942037 +H 10.88146917 2.00796848 18.29899995 +H 7.80800979 3.25016265 17.17237693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 306, +label = "C=C[Pt] + CN=[Pt] <=> C=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0121e-07,'m^2/(molecule*s)'), n=0.785292, Ea=(147.723,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04961, dn = +|- 0.00623789, dEa = +|- 0.0392861 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0175346 1.60298395 12.58727673 +Pt 2.84232726 1.60759347 12.58735013 +Pt 5.67315558 1.61476023 12.58626706 +Pt 1.42652958 4.11287615 12.55208826 +Pt 4.26465058 4.0714083 12.60342911 +Pt 7.08270088 4.06724624 12.59985148 +Pt 2.87481783 6.55305115 12.65928183 +Pt 5.67450622 6.49882489 12.63561038 +Pt 8.47502154 6.55435545 12.65808314 +Pt 0.03310394 -0.03367951 15.05111056 +Pt 2.84896618 -0.02138139 15.04184159 +Pt 5.68818368 -0.03807833 14.9415077 +Pt 1.44413441 2.51397914 14.82725201 +Pt 4.25336901 2.3846399 14.8966333 +Pt 7.13106125 2.37097404 14.88623858 +Pt 2.85179055 4.87521067 14.92293654 +Pt 5.70944905 4.71224513 14.99621162 +Pt 8.5397688 4.87757771 14.91664077 +C 6.06121695 3.98960679 17.99126486 +C 5.83282536 4.79810882 16.97015276 +H 6.27399364 2.92879266 17.85507445 +H 6.03817651 4.35790469 19.01466013 +H 5.71273101 6.14844359 16.98612348 +N 5.69167076 7.34605242 16.57656614 +C 5.69471976 8.30643126 17.68516016 +H 6.58997862 8.14382378 18.29491728 +H 5.69369519 9.3436603 17.33225064 +H 4.80210958 8.14224454 18.29827448 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 307, +label = "OC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.74161e-08,'m^2/(molecule*s)'), n=0.665892, Ea=(82.9755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00964, dn = +|- 0.00123639, dEa = +|- 0.00778678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01854408 1.627037 12.60560094 +Pt 2.86133718 1.64009883 12.5954144 +Pt 5.67583855 1.63907964 12.60983042 +Pt 1.42982411 4.09356683 12.5739278 +Pt 4.27371654 4.10007098 12.61070675 +Pt 7.09104409 4.07685512 12.63420061 +Pt 2.84896415 6.55522378 12.62286803 +Pt 5.66883315 6.52316051 12.65784451 +Pt 8.53661684 6.5549763 12.62881561 +Pt 0.12043029 -0.02069997 15.04312248 +Pt 2.86832398 0.00719199 14.92549326 +Pt 5.63452582 -0.0301346 15.05075491 +Pt 1.46533008 2.48399817 14.89575817 +Pt 4.22098273 2.47595822 14.98360726 +Pt 7.15736205 2.4780098 14.98062842 +Pt 2.82325632 4.91135392 14.89348047 +Pt 5.70444745 4.95459027 15.13198954 +Pt 8.54458192 4.92543075 14.91418648 +O 5.75329664 2.9392181 17.43208503 +C 5.62048164 3.28876559 16.21015274 +H 6.22987789 1.87726066 17.27938156 +O 8.4164999 -0.26465684 18.04576095 +C 7.93362288 0.12520093 17.03581799 +C 6.86893432 0.83252384 16.40363379 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 308, +label = "O=CC[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34401e-10,'m^2/(molecule*s)'), n=1.13136, Ea=(21.7783,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0211, dn = +|- 0.00268978, dEa = +|- 0.0169402 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0093803 1.65336818 12.60133459 +Pt 2.81890814 1.65688513 12.57917427 +Pt 5.65017198 1.66575659 12.5782812 +Pt 1.40606836 4.12515754 12.57063939 +Pt 4.24674951 4.12777987 12.62511672 +Pt 7.04719877 4.14081971 12.60530915 +Pt 2.83441805 6.57823462 12.62227654 +Pt 5.61760267 6.55292706 12.69948562 +Pt 8.47359433 6.56915031 12.5748876 +Pt -0.0195257 0.11914485 15.06585275 +Pt 2.81882769 0.05974167 14.90750214 +Pt 5.61713556 0.05973993 14.8894093 +Pt 1.41393695 2.5531296 14.88541457 +Pt 4.21021062 2.50439814 14.90137764 +Pt 7.04559737 2.54725361 14.86296011 +Pt 2.79386197 4.97044206 14.90500042 +Pt 5.62670193 4.94474626 15.15718783 +Pt 8.47615717 4.97516194 14.90910409 +O 3.60587743 3.98850111 18.16410261 +C 5.73009685 4.64112425 17.2532693 +C 4.40083202 4.88032168 17.89420754 +H 6.48105765 5.3558511 17.59867876 +H 6.04582893 3.60873767 17.41161919 +H 4.17743637 5.93750802 18.13210069 +N 8.36039858 0.55967701 17.04196929 +H 7.43516245 0.92036419 17.28263072 +H 9.03259384 1.28912227 17.29039318 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 309, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04858e-14,'m^2/(molecule*s)'), n=1.80533, Ea=(138.106,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02713, dn = +|- 0.00344863, dEa = +|- 0.0217194 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03558897 1.60518342 12.66073589 +Pt 2.81936236 1.61587643 12.58113276 +Pt 5.67526676 1.6008084 12.63910984 +Pt 1.39629706 4.04869391 12.56114448 +Pt 4.26112665 4.05175682 12.56022292 +Pt 7.0728747 4.04662679 12.60511218 +Pt 2.82826295 6.51315957 12.59150833 +Pt 5.62970324 6.55325792 12.64639697 +Pt 8.51442807 6.55169204 12.6434663 +Pt -0.00147845 -0.12038309 15.05577336 +Pt 2.82550476 -0.04407955 14.94768976 +Pt 5.65855072 -0.12766925 15.03361443 +Pt 1.39675038 2.36752738 14.91361926 +Pt 4.23950327 2.36690107 14.89042484 +Pt 7.06794822 2.6022688 15.04759759 +Pt 2.82632219 4.73677746 14.82164673 +Pt 5.64274946 4.88920142 14.9013037 +Pt 8.50080313 4.88565947 14.88998143 +C 7.80792909 3.06113283 18.07475169 +C 7.42703334 4.50008327 18.47382078 +C 6.87436488 2.44791159 17.06287229 +H 8.8464896 3.01950999 17.73417864 +H 7.74637214 2.43229401 18.97851625 +H 7.50740108 5.17755176 17.62049514 +H 8.08685036 4.86359552 19.2667981 +H 6.39682116 4.54335292 18.84048001 +H 5.82611617 2.5244605 17.38023737 +H 7.03951138 1.15584973 16.94757909 +N 7.06293784 -0.08042272 16.55168757 +C 7.05117008 -1.00655716 17.69277793 +H 7.9137001 -0.79748597 18.33459169 +H 6.12665001 -0.86742096 18.26350897 +H 7.10393641 -2.0484417 17.35798145 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 310, +label = "O=CC[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.27185e-19,'m^2/(molecule*s)'), n=2.67646, Ea=(225.58,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02349, dn = +|- 0.00299166, dEa = +|- 0.0188414 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0075989 1.61504125 12.62362065 +Pt 2.82037221 1.63935173 12.57577157 +Pt 5.65457942 1.63787443 12.58713176 +Pt 1.40563873 4.08628966 12.57266445 +Pt 4.25293461 4.10191802 12.62718645 +Pt 7.04862776 4.1008475 12.61829176 +Pt 2.84256462 6.55361456 12.63801602 +Pt 5.64457255 6.53095228 12.6449926 +Pt 8.48920479 6.54086099 12.57714169 +Pt -0.06276228 0.00493359 15.06157646 +Pt 2.8411443 0.01765018 14.88510056 +Pt 5.60931482 0.01219904 14.91598827 +Pt 1.39729909 2.48066156 14.91847817 +Pt 4.21005893 2.4476264 14.90297744 +Pt 7.04576272 2.47733188 14.89730807 +Pt 2.76760587 4.8858055 14.90807255 +Pt 5.638159 4.90262089 15.09777618 +Pt 8.48143477 4.91158715 14.90662513 +O 5.24779961 3.269775 18.50298603 +C 5.65160553 5.10617507 17.10157218 +C 4.75545989 4.20075793 17.88792363 +H 6.65087607 5.21886693 17.53441286 +H 5.20917012 6.33264106 17.2669911 +H 3.66904496 4.39489113 17.86430972 +O -0.50634797 -0.214045 19.17481906 +C -0.49532277 0.40444583 18.11509558 +C 0.23764851 -0.00161829 16.92232934 +H -1.04082681 1.36103641 17.97745986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 311, +label = "CC=C[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15254e-09,'m^2/(molecule*s)'), n=-0.37579, Ea=(100.844,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02336, dn = +|- 0.00297561, dEa = +|- 0.0187403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01219998 1.62742878 12.63053761 +Pt 2.81679025 1.64632484 12.57197973 +Pt 5.6558591 1.64887323 12.58500887 +Pt 1.40712617 4.09639794 12.56970616 +Pt 4.25341435 4.11413486 12.62051989 +Pt 7.04861995 4.11269038 12.617679 +Pt 2.83877202 6.56412701 12.62296234 +Pt 5.63528332 6.54126287 12.65381655 +Pt 8.48502306 6.54821628 12.5727674 +Pt -0.02760869 0.02973621 15.11338164 +Pt 2.8277861 0.03131078 14.87896471 +Pt 5.62702241 0.02237702 14.89859358 +Pt 1.39716917 2.49076046 14.90538077 +Pt 4.21595934 2.46107199 14.87963451 +Pt 7.04862085 2.49141922 14.91190883 +Pt 2.78730171 4.91830607 14.89385039 +Pt 5.63713397 4.91621467 15.11703104 +Pt 8.48420617 4.92790093 14.90423124 +C 4.06192515 3.47193289 18.2342252 +C 5.40670152 4.10080482 18.10705298 +C 5.79935993 5.10146355 17.25035612 +H 3.31338874 3.96035265 17.60800704 +H 4.09672764 2.41295612 17.94359686 +H 3.73424617 3.49658135 19.28031082 +H 6.16093327 3.75297839 18.81522393 +H 6.78091489 5.53920744 17.42845652 +C -1.06797507 -0.04265 17.96941648 +C 0.09942359 0.00881036 17.11193395 +C -1.15241238 0.64818759 19.12680994 +H -1.90431247 -0.66080382 17.65430098 +H 0.9253764 0.6097869 17.50315681 +H 0.71982467 -1.2735365 17.20433557 +H -2.03763022 0.59969262 19.74975884 +H -0.34428575 1.2901638 19.46166053 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 312, +label = "CC(O)[Pt] + O=CC#[Pt] <=> CC(O)=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44523e-19,'m^2/(molecule*s)'), n=2.7988, Ea=(97.5589,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02792, dn = +|- 0.0035473, dEa = +|- 0.0223408 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *1 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00617804 1.63750746 12.62738113 +Pt 2.83355789 1.63081705 12.59742481 +Pt 5.68615567 1.64516905 12.63538802 +Pt 1.42407836 4.06111931 12.62506953 +Pt 4.24980551 4.08251882 12.59608753 +Pt 7.08059513 4.06164082 12.63384311 +Pt 2.8605688 6.54246285 12.6269959 +Pt 5.6661679 6.53306518 12.59792912 +Pt 8.49578166 6.53890187 12.57810524 +Pt -0.0145536 -0.02983177 15.00856302 +Pt 2.85945726 -0.02295516 14.95291654 +Pt 5.64204095 -0.02046803 14.90420521 +Pt 1.44057366 2.47616985 15.00339838 +Pt 4.24369476 2.45286348 14.9202814 +Pt 7.02328186 2.45966816 15.13443254 +Pt 2.82973677 4.90182209 14.92908512 +Pt 5.65561036 4.89522991 14.91726534 +Pt 8.49687288 4.91725672 14.9153399 +O 7.62678284 3.49217655 17.80856916 +C 6.5156625 1.43375953 18.04893886 +C 7.33272444 2.3438845 17.16300228 +H 5.49629669 1.82974623 18.10466065 +H 6.94226547 1.43079808 19.05641044 +H 6.4821695 0.41832794 17.65801584 +H 8.4898325 1.65795901 16.97401802 +H 8.02013069 4.14043674 17.17903794 +O 10.0575057 -0.43849767 18.19003559 +C 10.3371353 0.55874262 17.54488457 +C 9.52777084 1.03943608 16.36255228 +H 11.16340051 1.23852896 17.83053702 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 313, +label = "O=CC[Pt] + [Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14473e-11,'m^2/(molecule*s)'), n=0.845687, Ea=(65.6097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01056, dn = +|- 0.00135282, dEa = +|- 0.00852005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01628289 1.63037633 12.58913774 +Pt 2.84564816 1.63426014 12.576039 +Pt 5.68248395 1.62970969 12.58719981 +Pt 1.42722297 4.07966136 12.57795347 +Pt 4.27550755 4.09263982 12.62134292 +Pt 7.06327428 4.09869076 12.65262408 +Pt 2.85427256 6.5345182 12.59346359 +Pt 5.67834732 6.52751176 12.61488089 +Pt 8.51365269 6.53210641 12.58754595 +Pt 0.03496508 0.00406918 14.94078222 +Pt 2.9005714 0.01941867 14.89243134 +Pt 5.70771022 -0.00978876 14.91454424 +Pt 1.45775567 2.44082293 14.92301874 +Pt 4.27920985 2.42631202 14.89464807 +Pt 7.13645621 2.41672716 14.91304091 +Pt 2.83549941 4.88553291 14.90169999 +Pt 5.73346308 4.88309291 15.08454984 +Pt 8.56344751 4.8917663 14.91301597 +O 5.42727466 2.90226022 18.30062929 +C 5.73520411 5.09034573 17.38800019 +C 4.92664457 3.93611488 17.89267945 +H 5.42629441 6.01932664 17.88515601 +H 6.80738962 4.95565492 17.50495513 +H 3.82817883 4.09238776 17.91183641 +H 5.11859222 5.89021555 16.27436194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 314, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04524e-06,'m^2/(molecule*s)'), n=0.0934276, Ea=(63.0604,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00887, dn = +|- 0.00113833, dEa = +|- 0.0071692 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02175446 1.65272201 12.63627342 +Pt 2.82288975 1.62280877 12.5852036 +Pt 5.66778312 1.62185212 12.60200933 +Pt 1.42769656 4.08133081 12.60951251 +Pt 4.24740507 4.08371115 12.62412286 +Pt 7.0725748 4.07291664 12.6140253 +Pt 2.83062241 6.50221235 12.64083955 +Pt 5.64133967 6.51143224 12.62692472 +Pt 8.48639279 6.53304328 12.57925296 +Pt -0.00139227 0.09188527 14.94167103 +Pt 2.80746164 -0.02165894 14.91427593 +Pt 5.68048981 -0.01666735 14.90983527 +Pt 1.37078552 2.47022793 14.9764241 +Pt 4.20838851 2.28437957 14.87832271 +Pt 7.03009602 2.50256396 15.13971585 +Pt 2.84550164 5.03618287 15.08038894 +Pt 5.75711338 4.99104551 15.02279754 +Pt 8.53236908 4.93688288 14.8903377 +C 4.6764422 3.1552906 16.93878165 +C 5.99988585 3.66791805 16.57864636 +C 3.60596402 3.68808985 16.16900586 +H 4.50135875 2.54187087 17.82054178 +H 6.70041079 3.87534575 17.38971271 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 315, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.87094e-08,'m^2/(molecule*s)'), n=0.314194, Ea=(91.1907,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04214, dn = +|- 0.00531843, dEa = +|- 0.0334953 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0362169 1.66228997 12.60723242 +Pt 2.81671823 1.67076303 12.62466028 +Pt 5.63023098 1.63872883 12.59602749 +Pt 1.35390398 4.12668262 12.64031947 +Pt 4.23355385 4.1207515 12.62335618 +Pt 7.04742567 4.09345965 12.62653004 +Pt 2.79216435 6.5648745 12.5943256 +Pt 5.65261277 6.55713036 12.64386418 +Pt 8.44569293 6.54476689 12.62463063 +Pt -0.07328127 0.03518711 14.91513955 +Pt 2.73276871 0.07776129 15.09263517 +Pt 5.60741915 -0.07353848 14.96190602 +Pt 1.35728271 2.47348267 14.92324418 +Pt 4.20705225 2.53549713 15.02973378 +Pt 7.06922301 2.38666159 14.98356016 +Pt 2.76881279 4.92098866 14.90866486 +Pt 5.56255658 5.04238314 15.00238785 +Pt 8.45919294 4.81081774 15.0837371 +C 6.14271408 4.3315817 17.02087267 +C 7.27837388 5.12267117 16.65538232 +C 5.89795406 3.03910158 16.44843225 +H 5.52838417 4.65984828 17.86093437 +H 7.54301505 5.92658146 17.3401033 +O 4.48070983 1.02321137 17.42474637 +C 4.2478021 0.81282042 16.16629437 +H 5.18666795 1.89658596 17.32082661 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 316, +label = "[Pt]C=CC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50133e-10,'m^2/(molecule*s)'), n=1.59891, Ea=(132.197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01431, dn = +|- 0.00183041, dEa = +|- 0.0115279 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02748947 1.63798834 12.65909613 +Pt 2.81219862 1.62506271 12.58198112 +Pt 5.67266109 1.64944431 12.61321157 +Pt 1.41504009 4.07266273 12.60422089 +Pt 4.26229755 4.09190063 12.61407521 +Pt 7.07084272 4.08640646 12.63032237 +Pt 2.8609896 6.55885284 12.62441661 +Pt 5.6474437 6.51665447 12.66110566 +Pt 8.47641087 6.55022113 12.60545629 +Pt -0.05410562 -0.01941609 15.12062479 +Pt 2.85348418 -0.00537409 14.99054035 +Pt 5.68597798 0.00388737 14.90830075 +Pt 1.42703929 2.48793563 14.98172137 +Pt 4.26215896 2.46602801 14.88035266 +Pt 7.10221362 2.5216068 15.11049234 +Pt 2.84377708 4.93393776 14.9094562 +Pt 5.72748515 4.90068036 15.11983899 +Pt 8.55961309 4.94761488 14.89015974 +C 5.28611999 3.05049016 17.49610746 +C 6.34365498 3.66507001 16.71594632 +C 4.25213491 2.45624275 16.82977252 +H 5.34224564 3.07757934 18.58443779 +H 7.14223263 4.12178952 17.30284161 +C 0.23656971 0.30270298 18.190463 +C 0.75114648 0.49984602 16.96508365 +C 1.92754679 1.11991598 16.46943679 +H -0.71855139 -0.18291522 18.3432938 +H 0.78438173 0.63810802 19.0676832 +H 2.94912906 1.70713969 17.05490823 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 317, +label = "O=CC=[Pt] + OC#[Pt] <=> O=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38546e-10,'m^2/(molecule*s)'), n=1.35776, Ea=(30.7214,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04029, dn = +|- 0.00508859, dEa = +|- 0.0320478 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01826237 1.65170351 12.59248571 +Pt 2.83354119 1.63322774 12.61264656 +Pt 5.67455067 1.62918985 12.57318729 +Pt 1.45410255 4.06400015 12.67380611 +Pt 4.26318003 4.09246995 12.6340539 +Pt 7.06458061 4.09834405 12.62056032 +Pt 2.84463963 6.51708589 12.6136315 +Pt 5.67515921 6.52781225 12.61670581 +Pt 8.49824792 6.52974531 12.5937282 +Pt -0.02007735 0.02431368 14.91524901 +Pt 2.91444654 -0.01462704 14.97516274 +Pt 5.67733902 0.01226735 14.89604295 +Pt 1.4296046 2.45248437 15.13194346 +Pt 4.29810008 2.45296275 14.89450968 +Pt 7.07316829 2.46883446 14.90661473 +Pt 2.83547451 4.88947405 15.03174842 +Pt 5.69682331 4.89271361 15.0958669 +Pt 8.51117797 4.8865924 14.91439325 +O 3.01865714 4.98271396 17.15211048 +C 4.18565746 4.9051169 17.700399 +C 5.44104849 5.03263553 17.1167362 +H 4.14091588 4.80405049 18.79382136 +H 6.29158838 4.70953937 17.71582267 +O 1.39259113 0.3977967 17.42469064 +C 1.44455462 0.72303596 16.18187701 +H 1.28033009 -0.71565117 17.45517568 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 318, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.82711e-09,'m^2/(molecule*s)'), n=0.0551634, Ea=(139.537,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01948, dn = +|- 0.00248528, dEa = +|- 0.0156523 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01595025 1.58934716 12.59576249 +Pt 2.83668146 1.59898981 12.58036118 +Pt 5.67534289 1.59967839 12.58042886 +Pt 1.450115 4.06096421 12.60283863 +Pt 4.27013642 4.06121454 12.63973695 +Pt 7.05520029 4.07280615 12.63348004 +Pt 2.85108847 6.50340619 12.61477596 +Pt 5.66284508 6.4944486 12.63672569 +Pt 8.49950025 6.5058106 12.57946825 +Pt 0.01814893 -0.00848533 15.03390369 +Pt 2.86061394 -0.07980672 14.90583507 +Pt 5.66515739 -0.08145119 14.90474135 +Pt 1.44000702 2.37621883 14.92227365 +Pt 4.26152036 2.31495127 14.89619407 +Pt 7.11285401 2.35424712 14.89494938 +Pt 2.84349902 4.80790036 15.00452448 +Pt 5.68714045 4.76837063 15.14562743 +Pt 8.5369373 4.82587562 14.88796271 +O 4.83964385 4.01015383 19.55069166 +C 6.13311203 4.69724812 17.65866102 +C 5.51561942 4.86835915 19.00821622 +H 6.93393145 5.40687406 17.46753195 +H 6.38133261 3.6557044 17.47024423 +H 5.73553697 5.82722013 19.51179065 +O 3.89622545 7.20182394 17.89780198 +C 4.28507606 5.12398707 16.65185559 +C 4.11006484 6.57285169 16.89424189 +H 3.81926498 4.43449634 17.35551886 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 319, +label = "C=C(C)[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.55358e-15,'m^2/(molecule*s)'), n=1.684, Ea=(49.6263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02027, dn = +|- 0.00258524, dEa = +|- 0.0162818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00028787 1.60090475 12.62286529 +Pt 2.81690719 1.65813845 12.55635555 +Pt 5.65470392 1.63057155 12.57924843 +Pt 1.37560676 4.11244258 12.62997792 +Pt 4.25384632 4.10514109 12.62337762 +Pt 7.07541833 4.08846599 12.60675988 +Pt 2.8541918 6.55011632 12.6436094 +Pt 5.64511304 6.53206257 12.63360758 +Pt 8.49959718 6.52259619 12.59419417 +Pt 0.05100077 -0.02027724 15.14378658 +Pt 2.86230706 0.06304415 14.82161247 +Pt 5.65409798 0.00222966 14.90589469 +Pt 1.40608696 2.48973868 14.9066607 +Pt 4.22796015 2.44975555 14.89445153 +Pt 7.07291111 2.43032881 14.87128451 +Pt 2.78154393 4.89562155 14.92065118 +Pt 5.64048276 4.8610196 15.02678118 +Pt 8.41766069 4.93540713 15.14079592 +C 5.50163606 3.99245156 17.96884709 +C 7.58948591 5.21116303 17.08680811 +C 6.11468374 4.9950494 17.01263802 +H 5.95485453 3.01228449 17.7851352 +H 4.42454906 3.90928921 17.84399048 +H 5.71878225 4.28013756 19.00480531 +H 8.09169643 4.46891736 17.71434556 +H 7.89442405 6.22103762 17.36860526 +O -1.37224574 -1.30294298 18.23585243 +C 0.41992696 -0.09750455 17.08897887 +C -0.72338983 -0.29553746 18.01839136 +H 1.15699331 0.62724705 17.45097223 +H 1.23545753 -1.2778137 17.19606422 +H -0.97006204 0.66293072 18.53741233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 320, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.41502e-09,'m^2/(molecule*s)'), n=0.756355, Ea=(144.392,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03074, dn = +|- 0.00390118, dEa = +|- 0.0245695 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04949625 1.62860711 12.63040393 +Pt 2.7658293 1.59315061 12.55251184 +Pt 5.64867216 1.6232634 12.58623668 +Pt 1.40660461 4.07337967 12.57732922 +Pt 4.24356543 4.16077719 12.55576518 +Pt 7.03996617 4.07389219 12.61831257 +Pt 2.78921831 6.56666888 12.66335985 +Pt 5.68763158 6.52390622 12.76684843 +Pt 8.46815089 6.53617584 12.60647893 +Pt -0.01392151 -0.02861801 14.97998564 +Pt 2.83742292 -0.015866 15.1483722 +Pt 5.66895536 -0.07776042 15.0130699 +Pt 1.34541483 2.42082146 14.92128526 +Pt 4.10939473 2.51689119 14.68199059 +Pt 6.9867253 2.41344044 15.05127573 +Pt 2.79450888 4.8857672 14.93049938 +Pt 5.64336699 4.84370296 15.20403819 +Pt 8.47672829 4.83443386 14.85422802 +C 5.00941742 2.80775716 17.47453606 +C 6.03932024 3.47019904 16.70293621 +H 5.29764432 2.61337645 18.51284874 +H 4.00171196 3.22044842 17.40122012 +H 4.68507011 1.55707241 17.00204784 +H 6.95222128 3.70588306 17.2589866 +N 4.38116549 0.32002028 16.55988649 +C 4.38022887 -0.54959775 17.74868632 +H 5.29218206 -0.36600082 18.32756899 +H 3.50807979 -0.3073184 18.36653273 +H 4.34285156 -1.60718622 17.4767964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 321, +label = "C=C(C)[Pt] + N[Pt] <=> CC(=C)N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80394e-08,'m^2/(molecule*s)'), n=1.29843, Ea=(63.615,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04079, dn = +|- 0.00515147, dEa = +|- 0.0324438 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01616911 1.61837676 12.6382733 +Pt 2.81666183 1.65347566 12.56791344 +Pt 5.65216867 1.64515509 12.59058913 +Pt 1.39159613 4.09355959 12.57913846 +Pt 4.25335085 4.10873556 12.62571018 +Pt 7.0474179 4.10732955 12.6287606 +Pt 2.8359706 6.55559549 12.61862673 +Pt 5.64393528 6.53400214 12.63405548 +Pt 8.48820911 6.5387408 12.58057833 +Pt -0.01639296 0.0225044 15.04898301 +Pt 2.83228532 0.04274381 14.85210359 +Pt 5.6293665 0.01360902 14.90762941 +Pt 1.3956637 2.48703582 14.91539035 +Pt 4.21474842 2.45889304 14.90274932 +Pt 7.0406855 2.47744284 14.92187621 +Pt 2.77134352 4.90184475 14.88669051 +Pt 5.61501854 4.91835354 15.13698492 +Pt 8.45558497 4.91479452 14.94802074 +C 4.64147793 4.2778875 17.96503569 +C 6.8172218 5.51029169 17.70647712 +C 5.60756657 5.12953212 17.17763616 +H 4.91667723 3.22309761 17.86045433 +H 3.61880512 4.37300373 17.59695418 +H 4.66300983 4.54851958 19.02530689 +H 7.15365807 5.06996466 18.64346411 +H 7.44376624 6.28132015 17.27247373 +N 0.20715695 -0.32878997 17.04253082 +H -0.68312949 -0.42961319 17.52979886 +H 0.7581454 0.39507565 17.5016098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 322, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.38896e-16,'m^2/(molecule*s)'), n=2.23907, Ea=(87.2632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00888, dn = +|- 0.00113957, dEa = +|- 0.007177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02883577 1.59256165 12.60949655 +Pt 2.84249715 1.64264094 12.56501776 +Pt 5.68338834 1.61883268 12.58399483 +Pt 1.39064863 4.1191912 12.6181518 +Pt 4.27275044 4.10254888 12.60368336 +Pt 7.09637021 4.07336465 12.6162188 +Pt 2.87622344 6.54337559 12.63437 +Pt 5.68553063 6.52213376 12.6122028 +Pt 8.50447177 6.53792745 12.65239084 +Pt 0.12273052 -0.07874995 15.13987062 +Pt 2.9635939 0.06055974 14.88932783 +Pt 5.76328216 -0.02390438 14.94256535 +Pt 1.43938876 2.49872189 14.87721044 +Pt 4.30422835 2.45557929 14.86814508 +Pt 7.1466909 2.36964931 14.89133309 +Pt 2.83280391 4.88521237 14.9241142 +Pt 5.69250413 4.84601039 14.99917301 +Pt 8.47965766 4.88334508 15.15046568 +C 5.34057341 4.18229387 17.94708028 +C 7.59078665 5.04944049 17.08394479 +C 6.1170468 4.9934883 16.94593968 +H 5.65159769 3.13029632 17.88267151 +H 4.26536009 4.21793345 17.77433723 +H 5.55663953 4.52510369 18.96610231 +H 7.98512583 4.22541584 17.68707254 +H 7.98191182 6.00765846 17.42835379 +O 6.48708003 7.68233394 16.96941714 +C 4.48066369 7.19746055 18.18515696 +C 5.36778044 7.06585535 16.96233317 +H 5.07442447 7.04602403 19.09109759 +H 4.08274077 8.21738953 18.19554581 +H 3.64368761 6.50341404 18.15607658 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 323, +label = "O=CC[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.75808e-14,'m^2/(molecule*s)'), n=1.67673, Ea=(26.5385,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04564, dn = +|- 0.00575033, dEa = +|- 0.0362155 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00632874 1.61215264 12.62603647 +Pt 2.82927449 1.63911586 12.57825031 +Pt 5.66048071 1.63329014 12.59310057 +Pt 1.40472306 4.081868 12.56901504 +Pt 4.25868766 4.0910652 12.61529229 +Pt 7.04952022 4.09436351 12.63168788 +Pt 2.85587475 6.55148278 12.6376387 +Pt 5.65527488 6.53610122 12.61684646 +Pt 8.49939606 6.53260439 12.57603546 +Pt -0.02183948 -0.00087165 15.0783207 +Pt 2.85325289 0.00876044 14.87147249 +Pt 5.62999474 -0.00101241 14.90938902 +Pt 1.41579821 2.46289501 14.9137514 +Pt 4.2380849 2.44052494 14.91545341 +Pt 7.06460947 2.45732216 14.92206968 +Pt 2.78696526 4.86310663 14.88132391 +Pt 5.65940512 4.89712049 15.06206834 +Pt 8.4927917 4.89583253 14.91487286 +O 3.33456936 6.36032903 17.92938833 +C 5.41432018 5.37492564 17.08281129 +C 4.26770845 6.30946488 17.18545417 +H 6.334743 5.87399283 17.39380471 +H 5.21373112 4.4800395 17.67470534 +H 4.60363714 7.67341062 16.64795928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 324, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.9342e-07,'m^2/(molecule*s)'), n=0.349454, Ea=(92.7091,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03387, dn = +|- 0.00429188, dEa = +|- 0.0270301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00037253 1.61998105 12.5984695 +Pt 2.81742837 1.64203373 12.57343619 +Pt 5.64142714 1.62682914 12.60870512 +Pt 1.42782895 4.09389521 12.59874817 +Pt 4.2563466 4.11055975 12.65707328 +Pt 7.05229766 4.10125738 12.59035741 +Pt 2.8125081 6.54894969 12.60835761 +Pt 5.6456037 6.51758821 12.6570638 +Pt 8.48925143 6.55924334 12.6094041 +Pt -0.02994716 0.0913886 15.00122752 +Pt 2.7816607 0.0528459 14.9038571 +Pt 5.5258493 0.07718344 15.06063621 +Pt 1.36669245 2.4799145 14.9171698 +Pt 4.17598156 2.46778324 14.904009 +Pt 7.05685831 2.48769571 14.87980243 +Pt 2.73782111 4.88452232 15.00179969 +Pt 5.63525806 4.91961583 15.11061058 +Pt 8.45176465 4.9017344 14.88169408 +O 4.92750663 5.34017609 17.79884576 +N 5.7993129 4.83044123 17.01654405 +H 4.1214351 5.80306071 17.26743977 +O 9.9892254 7.30610008 18.0744297 +C 10.42239665 7.05818044 16.99688026 +C 11.48706604 6.44528979 16.25167307 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 325, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.74719e-10,'m^2/(molecule*s)'), n=1.53374, Ea=(224.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06995, dn = +|- 0.00871149, dEa = +|- 0.0548648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02127169 1.62184327 12.69904158 +Pt 2.84525484 1.65391263 12.61662696 +Pt 5.6623666 1.64767636 12.62557139 +Pt 1.41388378 4.08457806 12.57965258 +Pt 4.24308113 4.08828186 12.59555768 +Pt 7.08878208 4.07620288 12.59033275 +Pt 2.84674103 6.56067406 12.63372624 +Pt 5.64651721 6.56167412 12.63215889 +Pt 8.49545489 6.5455557 12.57961078 +Pt 0.00947824 0.00800556 15.20892443 +Pt 2.84895734 0.02477969 14.90939285 +Pt 5.64774307 -0.00875983 14.9271725 +Pt 1.42708199 2.48216926 14.93263806 +Pt 4.20832431 2.45645546 15.07245773 +Pt 7.10174464 2.46336127 15.07627675 +Pt 2.79662546 4.92717508 14.89740322 +Pt 5.69215687 4.94501798 14.89121285 +Pt 8.52682317 4.93497198 14.91039896 +C 5.65309952 3.57879552 17.58971982 +C 4.86943136 5.5869161 17.86374406 +C 5.62496356 3.36392909 16.17847077 +H 4.92699644 3.0575748 18.20882962 +H 6.62012476 3.75704096 18.0512497 +H 5.81574516 5.81257237 17.40240996 +H 4.04425324 5.13403998 17.33984487 +H 4.79675306 5.67923632 18.94320715 +O -1.18152155 0.24424788 17.87541054 +C -0.01659649 0.02112244 17.22138868 +H 0.77703404 0.58848418 17.71072582 +H -1.92789644 -0.04608203 17.30518567 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 326, +label = "CCC(=O)[Pt] + CC[Pt] <=> CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89885e-14,'m^2/(molecule*s)'), n=0.200152, Ea=(177.311,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0164, dn = +|- 0.00209547, dEa = +|- 0.0131972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {12,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *2 C u0 p0 c0 {9,D} {10,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00455933 1.68169191 12.61025194 +Pt 2.88173911 1.68658134 12.62927789 +Pt 5.66517233 1.67670171 12.62970883 +Pt 1.44379151 4.12077616 12.58415923 +Pt 4.26993431 4.06703913 12.68138225 +Pt 7.10058116 4.11041306 12.59092922 +Pt 2.86155849 6.55997511 12.57857625 +Pt 5.67727074 6.58411003 12.55398851 +Pt 8.51560223 6.57120675 12.56897233 +Pt 0.06312083 0.07680485 14.92067699 +Pt 2.88876636 0.07807913 14.86749899 +Pt 5.72123407 0.06062027 14.87133112 +Pt 1.48570168 2.54150538 14.89638532 +Pt 4.32993501 2.63181364 15.36370153 +Pt 7.17345812 2.50152938 14.93902854 +Pt 2.86490877 5.01419918 14.92734681 +Pt 5.73075863 5.06087913 14.85022157 +Pt 8.56338435 4.99165861 14.89913031 +O 6.5483162 2.77372945 17.11966203 +C 4.98374182 4.38367071 17.93704972 +C 5.50263151 4.30145632 19.38018118 +C 5.34861019 3.16583263 17.09349108 +H 3.91251507 4.57425455 17.89161282 +H 5.47054062 5.23267731 17.43333725 +H 6.58553768 4.17489336 19.39440695 +H 5.25446543 5.22585962 19.90568001 +H 5.05228302 3.47138104 19.92896803 +C 2.69601943 2.11888521 18.23263075 +C 4.03029239 1.70680127 17.64526485 +H 1.92029162 2.23719675 17.47363744 +H 2.74616434 3.03791819 18.81632392 +H 2.36793662 1.31960432 18.91159333 +H 3.99582391 0.75566564 17.1126142 +H 4.80938495 1.59736931 18.40068944 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 327, +label = "C=C=C=[Pt] + N=[Pt] <=> N#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39994e-09,'m^2/(molecule*s)'), n=1.65906, Ea=(187.134,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01714, dn = +|- 0.00218962, dEa = +|- 0.0137902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01992056 1.60608714 12.65294139 +Pt 2.83067959 1.62006025 12.57840056 +Pt 5.68101591 1.6250785 12.61515429 +Pt 1.39263977 4.09633854 12.60523566 +Pt 4.25015851 4.08204976 12.60649896 +Pt 7.07976789 4.06205474 12.61591022 +Pt 2.85265717 6.53917347 12.63052714 +Pt 5.65688316 6.53150029 12.60727128 +Pt 8.49682371 6.52573154 12.61794574 +Pt -0.01276816 -0.04893715 15.14569562 +Pt 2.8706781 0.06402754 14.95139213 +Pt 5.67017886 -0.03766611 14.93123357 +Pt 1.42471498 2.46807829 14.89713135 +Pt 4.23256101 2.41986983 14.8884691 +Pt 7.0908104 2.32440131 15.07225487 +Pt 2.80024842 4.86730706 14.92313398 +Pt 5.61504042 4.7954121 14.97734332 +Pt 8.51090564 4.89285012 15.05873899 +C 7.2227007 2.53808885 18.15382541 +C 7.15005324 3.15556351 16.96523086 +C 7.16658979 4.48410415 16.50018465 +H 7.27318234 3.12200769 19.06775025 +H 7.23577808 1.45928467 18.23557471 +N 5.84528325 6.51492687 16.16266096 +H 6.46257542 5.74756374 16.89451972 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 328, +label = "CC(O)[Pt] + CC[Pt] <=> CC(O)=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64005e-15,'m^2/(molecule*s)'), n=1.62666, Ea=(127.741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02845, dn = +|- 0.0036148, dEa = +|- 0.0227659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {16,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {17,S} +11 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01535492 1.64673686 12.63204838 +Pt 2.82843371 1.64212482 12.58041448 +Pt 5.67465702 1.65452373 12.62884129 +Pt 1.41177722 4.09535496 12.58884 +Pt 4.24324467 4.09740569 12.59414529 +Pt 7.07407358 4.06893985 12.63606991 +Pt 2.83681257 6.55261374 12.60792101 +Pt 5.6578427 6.54723898 12.59344346 +Pt 8.4925951 6.54579719 12.57474575 +Pt -0.00686179 0.01176362 14.96229528 +Pt 2.82870695 0.02001792 14.90749541 +Pt 5.64085657 0.00738202 14.90602327 +Pt 1.41645458 2.47599552 14.90400875 +Pt 4.22213511 2.4705556 14.90658784 +Pt 7.0497569 2.46788288 15.15031434 +Pt 2.81876542 4.91989911 14.92160799 +Pt 5.64849018 4.93201033 14.91885206 +Pt 8.4868965 4.93544487 14.90672737 +O 7.96490753 3.32111485 17.80434668 +C 5.92360551 2.16129697 18.02688671 +C 7.19084289 2.33426122 17.22136086 +H 5.29463315 3.05141982 17.93464583 +H 6.18132968 2.03581231 19.08574136 +H 5.35858214 1.29524472 17.68380936 +H 7.79484233 1.31187582 17.20656211 +H 8.72640284 3.5056882 17.21740867 +C -0.67835777 -0.88136341 18.51472145 +C 0.27144132 0.0835313 17.90419837 +H -1.51368933 -0.40279392 19.02800816 +H -0.12043424 -1.45153971 19.27725024 +H -1.05801255 -1.60386712 17.78979864 +H 1.0496921 -0.31903348 17.26544616 +H 0.5956839 0.9352287 18.49744429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 329, +label = "[Pt]=CCC#[Pt] + C=C=[Pt] <=> C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94446e-08,'m^2/(molecule*s)'), n=0.81719, Ea=(191.751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03866, dn = +|- 0.00488665, dEa = +|- 0.030776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01213793 1.63564623 12.6645691 +Pt 2.818611 1.63405825 12.53705197 +Pt 5.71203184 1.63923939 12.59662472 +Pt 1.47623329 4.1100144 12.59941797 +Pt 4.27860764 4.13589951 12.60510869 +Pt 7.11876604 4.11033979 12.62282691 +Pt 2.85589942 6.5262533 12.72105343 +Pt 5.63740519 6.54653036 12.70103946 +Pt 8.53816923 6.58063833 12.60351179 +Pt 0.08089268 0.039681 15.17794701 +Pt 2.8834562 0.05901618 14.91080895 +Pt 5.69613344 0.03814721 15.06614816 +Pt 1.45817118 2.48147639 14.89530397 +Pt 4.22441185 2.42835015 14.75288454 +Pt 7.19767873 2.61615103 15.09550536 +Pt 2.93780326 4.87745966 15.31158485 +Pt 5.82985482 5.03327972 15.14057834 +Pt 8.68378812 5.00830655 14.85431888 +C 5.34698436 3.40811445 17.24790083 +C 6.62541543 3.87875518 16.65851483 +C 4.42025524 3.78781752 16.15641693 +H 5.09598553 3.6517378 18.28326099 +H 5.71596827 2.03658501 17.16312555 +H 7.41767179 4.23046068 17.31703535 +C 7.76292719 0.51138782 17.13968021 +C 6.62688447 1.11903317 16.48067042 +H 8.45838186 1.17598617 17.65405857 +H 7.57498803 -0.4173276 17.67926945 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 330, +label = "[Pt]C=CC#[Pt] + O=CC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67541e-13,'m^2/(molecule*s)'), n=1.279, Ea=(103.574,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01438, dn = +|- 0.00183963, dEa = +|- 0.011586 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0373262 1.65249768 12.62489302 +Pt 2.85258478 1.66575321 12.63683202 +Pt 5.65497201 1.62678987 12.63250859 +Pt 1.3979734 4.08183861 12.57228595 +Pt 4.26201043 4.07224223 12.65243106 +Pt 7.03898011 4.06639412 12.67390106 +Pt 2.82770562 6.52709112 12.58926095 +Pt 5.64417387 6.54104582 12.605561 +Pt 8.49000731 6.53538844 12.59903178 +Pt 0.05207701 -0.03244231 14.95463001 +Pt 2.8166031 0.00167851 14.89451159 +Pt 5.58214004 -0.14357973 14.95751299 +Pt 1.39388707 2.44679136 14.91354437 +Pt 4.18731819 2.37402316 15.13852097 +Pt 7.01576377 2.48621982 15.18264999 +Pt 2.79760876 4.82001922 14.87959352 +Pt 5.6447979 5.01364728 15.09857111 +Pt 8.47130614 4.85764661 14.9054684 +C 5.45891383 3.76941805 17.59962525 +C 5.51954029 5.02265824 17.08484452 +C 5.48124062 2.75012641 16.57667304 +H 5.40324879 3.52172644 18.65749659 +H 5.51093517 5.93282789 17.6752285 +O 7.01451136 0.24751717 18.50842815 +C 6.66592661 0.71565677 17.46316457 +C 7.06959386 0.64164546 16.06234055 +H 5.7278094 1.53510431 17.38556986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 331, +label = "C=C(C)[Pt] + O=C=[Pt] <=> C=C=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.17478e-08,'m^2/(molecule*s)'), n=0.551438, Ea=(257.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02136, dn = +|- 0.00272354, dEa = +|- 0.0171528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *1 C u0 p0 c0 {10,D} {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00375885 1.59993925 12.62094938 +Pt 2.82548893 1.62205749 12.58530983 +Pt 5.65492676 1.62627551 12.58996168 +Pt 1.40105521 4.07227142 12.55923522 +Pt 4.25918859 4.08398151 12.62154581 +Pt 7.05010437 4.09259904 12.62024597 +Pt 2.84587923 6.54492829 12.62863815 +Pt 5.64120898 6.51925971 12.66982496 +Pt 8.48725153 6.53423832 12.58095933 +Pt -0.01953924 -0.01042239 15.12070108 +Pt 2.8341165 -0.02244168 14.91219189 +Pt 5.62885319 -0.02183967 14.91158413 +Pt 1.40835844 2.44307563 14.90913608 +Pt 4.22145169 2.41343511 14.91831627 +Pt 7.06373127 2.43611442 14.89265689 +Pt 2.78338142 4.85416509 14.86246029 +Pt 5.64812063 4.84527321 15.11419037 +Pt 8.4954571 4.88128922 14.89818218 +C 4.32589364 5.52388113 17.74847824 +C 6.65779302 4.63124262 17.96740099 +C 5.60224469 4.91416366 17.13447094 +H 4.66986357 4.23604391 17.71555904 +H 3.35475522 5.26245711 17.32612758 +H 4.3475333 5.69344585 18.82509999 +H 6.53593952 4.66718216 19.04749884 +H 7.62828493 4.35185975 17.58287399 +O -0.00180543 0.76998532 17.96823402 +C 0.01288115 0.00033143 17.07477218 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 332, +label = "[Pt]=CCC#[Pt] + CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69002e-08,'m^2/(molecule*s)'), n=0.67091, Ea=(134.659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01942, dn = +|- 0.0024784, dEa = +|- 0.0156089 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0423872 1.67458364 12.65122364 +Pt 2.80924378 1.620927 12.60020043 +Pt 5.698235 1.6361579 12.63088256 +Pt 1.44109774 4.1155415 12.64136492 +Pt 4.2560047 4.115993 12.59229977 +Pt 7.09251523 4.09396641 12.63728549 +Pt 2.84596566 6.51382706 12.65105669 +Pt 5.66445537 6.56545954 12.61343686 +Pt 8.49947017 6.55481431 12.61263413 +Pt -0.01680751 0.08898533 14.93241076 +Pt 2.85799249 0.09895176 15.07708082 +Pt 5.72907785 -0.00906094 14.93829204 +Pt 1.39410581 2.47227356 14.91669734 +Pt 4.24679197 2.4385316 14.82899461 +Pt 7.03262298 2.50337395 15.34185001 +Pt 2.86603165 4.90476687 15.31296118 +Pt 5.65546255 4.99942327 14.98537469 +Pt 8.59209875 4.91642712 14.96415739 +C 4.96087554 3.37061026 17.46312517 +C 6.43103686 2.95008856 17.2161712 +C 4.39380048 3.9062684 16.17035085 +H 4.3867163 2.48520774 17.76726697 +H 4.886617 4.08923083 18.29169431 +H 6.83848954 2.30455347 18.00270048 +C 2.97967215 -1.88379476 17.55608835 +C 2.94674084 -1.60410754 16.1441796 +H 3.95135932 -1.78939395 18.04495303 +H 2.14818484 -1.50577768 18.15444743 +H 2.78597293 -3.17600365 17.51505312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 333, +label = "CC(C)[Pt] + N[Pt] <=> CC(C)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.67061e-11,'m^2/(molecule*s)'), n=0.75874, Ea=(57.5266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03464, dn = +|- 0.00438798, dEa = +|- 0.0276354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01052589 1.64422412 12.66951961 +Pt 2.843324 1.64879436 12.57506673 +Pt 5.69422188 1.66075239 12.61804678 +Pt 1.42613675 4.1012853 12.57371855 +Pt 4.26400447 4.10644266 12.58164128 +Pt 7.09493865 4.06727042 12.63513674 +Pt 2.84942495 6.56111555 12.60405359 +Pt 5.65199383 6.57045618 12.63046805 +Pt 8.49638787 6.55294867 12.56669465 +Pt 0.06434622 0.01253216 15.01308213 +Pt 2.89651116 0.04982587 14.92027809 +Pt 5.67815138 0.04385818 14.87989716 +Pt 1.46519446 2.50375334 14.8860562 +Pt 4.27148415 2.49521435 14.88757534 +Pt 7.11432733 2.57477461 15.1864879 +Pt 2.8557988 4.9281438 14.89485653 +Pt 5.70785303 4.94004678 14.90705053 +Pt 8.54235753 4.97845384 14.90322542 +C 8.20000086 3.38410265 17.933439 +C 5.84274481 2.50986979 17.96063723 +C 7.17525784 2.50496155 17.24765579 +H 8.1724228 3.21240718 19.01811254 +H 7.97586279 4.44873732 17.76563345 +H 9.2173152 3.20599991 17.57564982 +H 5.99174929 2.28695544 19.02615836 +H 5.38290914 3.5078876 17.90235302 +H 5.13391362 1.7887881 17.55010993 +H 7.71921102 1.27713851 17.21677996 +N 8.37486807 0.12848883 17.07676353 +H 7.83919448 -0.64721985 17.46782738 +H 9.28071769 0.15923346 17.54612534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 334, +label = "OC[Pt] + O=C(O)[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.77731e-20,'m^2/(molecule*s)'), n=2.60003, Ea=(110.35,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01243, dn = +|- 0.00159212, dEa = +|- 0.0100272 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00271578 1.60882767 12.60831569 +Pt 2.8267321 1.62635825 12.57678404 +Pt 5.66083513 1.62751933 12.59234811 +Pt 1.40891838 4.07812664 12.57066336 +Pt 4.25769458 4.08797736 12.62617864 +Pt 7.0540399 4.08898456 12.62905731 +Pt 2.84163592 6.53894427 12.61676296 +Pt 5.64567217 6.51922682 12.64489823 +Pt 8.49060612 6.53035607 12.5800485 +Pt -0.0389644 0.00807593 15.08421369 +Pt 2.81832318 -0.01217617 14.88853472 +Pt 5.63619759 -0.01975045 14.90767341 +Pt 1.40011939 2.44026506 14.90427407 +Pt 4.21717164 2.41639722 14.90753073 +Pt 7.07438272 2.42267111 14.9132874 +Pt 2.7954623 4.87858615 14.89386761 +Pt 5.63619939 4.86363939 15.10329438 +Pt 8.49300143 4.88835466 14.90955018 +O 6.64013347 4.93118313 17.86284667 +C 5.5467436 4.91066321 17.0887156 +H 4.72458757 4.41032574 17.6060946 +H 4.95084221 6.21974133 17.12888152 +H 7.41386606 5.22728871 17.33795496 +O -1.13780629 -0.45691297 17.84662779 +O 0.7506895 0.86132711 17.82839271 +C 0.0972535 -0.05876056 17.35477625 +H -1.39587229 0.20178033 18.51669586 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 335, +label = "NC[Pt] + CC=[Pt] <=> NC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4933e-13,'m^2/(molecule*s)'), n=1.336, Ea=(76.1355,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0176, dn = +|- 0.0022482, dEa = +|- 0.0141591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00194797 1.6142415 12.63446417 +Pt 2.83151805 1.64299596 12.57937334 +Pt 5.66646151 1.64313374 12.58985267 +Pt 1.41744503 4.09174297 12.57179599 +Pt 4.26645124 4.10415763 12.62831779 +Pt 7.06269478 4.1063283 12.62328068 +Pt 2.85490523 6.55425962 12.63152926 +Pt 5.6487237 6.54125742 12.65467933 +Pt 8.49757389 6.54233544 12.57601353 +Pt 0.00120439 0.0174895 15.13401572 +Pt 2.85242035 0.0101617 14.88688335 +Pt 5.64761949 0.00738299 14.90051479 +Pt 1.43173754 2.47958558 14.91225439 +Pt 4.24371048 2.44606311 14.90867395 +Pt 7.07935807 2.47532785 14.90968385 +Pt 2.81232745 4.89887303 14.9036524 +Pt 5.67913341 4.88902456 15.11501996 +Pt 8.51395724 4.91228819 14.91633235 +N 4.95871894 4.05255459 17.92593456 +C 5.65746085 4.99659562 17.18624569 +H 6.65050173 5.17907615 17.60084555 +H 5.09825884 6.04409107 17.22648477 +H 5.50281285 3.3992641 18.47155059 +H 4.14620079 3.63705003 17.48542918 +C -0.99672346 -0.19779232 18.04304294 +C 0.12993984 0.01786392 17.08224569 +H -1.5426001 0.75236798 18.12665888 +H -1.71157787 -0.94818049 17.70421889 +H -0.62468026 -0.4581602 19.04022454 +H 0.97964813 0.57580388 17.48528747 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 336, +label = "CC(O)[Pt] + O=[Pt] <=> CC(O)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.4754e-14,'m^2/(molecule*s)'), n=1.66992, Ea=(58.0855,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01742, dn = +|- 0.00222521, dEa = +|- 0.0140143 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0225701 1.64457434 12.64040995 +Pt 2.83038499 1.64958449 12.57475747 +Pt 5.67917516 1.64122811 12.6321015 +Pt 1.40226514 4.08943412 12.57507034 +Pt 4.25616991 4.09167886 12.57226356 +Pt 7.07526532 4.07761471 12.60822872 +Pt 2.83070015 6.54617257 12.5823053 +Pt 5.63993145 6.58094623 12.63315242 +Pt 8.51315925 6.57626855 12.63641551 +Pt 0.03213735 -0.0468701 14.97493642 +Pt 2.82858523 0.02505027 14.93060024 +Pt 5.62749902 -0.04667367 14.97255181 +Pt 1.40933895 2.44826121 14.90442022 +Pt 4.23990931 2.44582313 14.8885923 +Pt 7.0600832 2.64306485 15.07331219 +Pt 2.82614867 4.83107726 14.86091467 +Pt 5.65237673 4.94252632 14.91035486 +Pt 8.49592455 4.93697871 14.9174719 +O 8.22246805 2.86751607 17.78098219 +C 5.89197155 2.85773065 17.98846464 +C 7.08509331 2.44759042 17.17142827 +H 4.98853524 2.35106717 17.64983143 +H 5.7383801 3.94090959 17.91063933 +H 6.0727123 2.61848523 19.04180189 +H 7.09461841 1.19337571 16.87975898 +H 8.9955385 2.61963718 17.22799996 +O 7.07351226 -0.04346905 16.45838573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 337, +label = "O=CC[Pt] + ON=[Pt] <=> ON[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.91382e-14,'m^2/(molecule*s)'), n=1.47969, Ea=(67.3181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02048, dn = +|- 0.0026117, dEa = +|- 0.0164484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01461284 1.61069849 12.62614326 +Pt 2.83791837 1.64070782 12.58051336 +Pt 5.66455368 1.64272021 12.58349007 +Pt 1.42458817 4.0962157 12.56900874 +Pt 4.26852026 4.10952691 12.6305651 +Pt 7.0675896 4.11278214 12.59857088 +Pt 2.84886858 6.55712541 12.62750389 +Pt 5.64679973 6.5333934 12.68816236 +Pt 8.49211341 6.54748555 12.57162388 +Pt -0.00190918 0.04003798 15.10736854 +Pt 2.86075571 0.02570232 14.90210061 +Pt 5.65484597 0.02212254 14.91782303 +Pt 1.44448653 2.49601864 14.90530955 +Pt 4.24697777 2.45828875 14.90652564 +Pt 7.08718171 2.48666468 14.86155345 +Pt 2.82708316 4.91586211 14.90451302 +Pt 5.69613966 4.89147082 15.12245555 +Pt 8.52911546 4.92898052 14.89290465 +O 3.77305065 4.55914142 18.31220567 +C 5.98181873 4.72652488 17.21980911 +C 4.68323273 5.10955796 17.76958098 +H 6.7443088 5.46574151 17.46180886 +H 6.26373723 3.71473014 17.51674854 +H 4.56479047 6.37297294 17.56712547 +O -1.21082032 0.39344801 17.69575641 +N -0.01537316 0.17187034 17.10521098 +H -1.94172838 0.29044515 17.00971829 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 338, +label = "[Pt]CCC#[Pt] + O=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14413e-08,'m^2/(molecule*s)'), n=0.770522, Ea=(145.386,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02482, dn = +|- 0.00315863, dEa = +|- 0.019893 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0146163 1.67830479 12.58582396 +Pt 2.86395184 1.6524903 12.60702385 +Pt 5.67642359 1.62108463 12.6605304 +Pt 1.44064765 4.1021824 12.60505863 +Pt 4.26618415 4.09380263 12.65385296 +Pt 7.05094738 4.09796811 12.64664888 +Pt 2.83785307 6.54864059 12.60205419 +Pt 5.68846923 6.52557452 12.60564808 +Pt 8.53243161 6.55779595 12.62577149 +Pt 0.0464745 0.06474745 14.82483143 +Pt 2.87323701 0.022005 14.9087455 +Pt 5.71953264 -0.06880962 15.17463275 +Pt 1.43236315 2.43099847 14.90713239 +Pt 4.24190779 2.38602776 15.04294732 +Pt 7.15424331 2.41919902 15.08256265 +Pt 2.79328387 4.86130116 14.95787804 +Pt 5.64970072 5.03786693 15.18185791 +Pt 8.49309757 4.89300512 14.88303169 +C 5.5668368 3.69450024 17.56361928 +C 5.3379944 5.14011508 17.17146416 +C 5.67894751 3.16066244 16.1510527 +H 4.77329527 3.21865167 18.152197 +H 6.50768623 3.58002287 18.1182583 +H 5.70370864 5.96548109 17.78306195 +H 3.91522208 5.4011295 17.21780391 +O 2.03326016 7.46994332 18.01150927 +C 2.6936785 5.38592569 16.90661298 +C 2.12046261 6.76335999 17.0363318 +H 2.23416865 4.65766 17.58409981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 339, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74133e-08,'m^2/(molecule*s)'), n=0.45857, Ea=(89.1336,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03405, dn = +|- 0.00431337, dEa = +|- 0.0271655 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00177846 1.61697772 12.60382897 +Pt 2.83668833 1.63149284 12.5995255 +Pt 5.64797664 1.62895411 12.590136 +Pt 1.41624413 4.09105243 12.5801027 +Pt 4.25218695 4.0917054 12.62989041 +Pt 7.06343061 4.09514462 12.61993496 +Pt 2.83083589 6.5478062 12.62577418 +Pt 5.61884448 6.51293238 12.69298532 +Pt 8.497088 6.55207193 12.61683527 +Pt 0.04796936 -0.03087352 15.14510701 +Pt 2.80107461 -0.01934853 14.92750042 +Pt 5.58197061 -0.05099217 15.02505577 +Pt 1.43008585 2.46313673 14.89109701 +Pt 4.18868556 2.45296604 14.99688901 +Pt 7.10255278 2.50454539 14.8871365 +Pt 2.79472581 4.89341618 14.92113052 +Pt 5.63117386 4.92997321 15.21194806 +Pt 8.50002928 4.92420392 14.89786597 +N 5.91921203 2.65450397 17.43509098 +C 5.71253059 3.19086291 16.26331587 +H 5.29125652 2.83909162 18.2128245 +H 6.5403333 1.52103511 17.11626603 +N 7.0033767 0.83398771 16.11056299 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 340, +label = "O=CC[Pt] + O=[Pt] <=> O=CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38343e-10,'m^2/(molecule*s)'), n=-0.192413, Ea=(98.6916,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03147, dn = +|- 0.00399217, dEa = +|- 0.0251426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00020721 1.62348233 12.57908266 +Pt 2.82754307 1.62141778 12.58301642 +Pt 5.6614028 1.62605339 12.58669997 +Pt 1.41476278 4.09099167 12.56958313 +Pt 4.25359106 4.0820345 12.61005969 +Pt 7.06406564 4.08117233 12.61254656 +Pt 2.84881987 6.55380644 12.64078783 +Pt 5.66111429 6.50582871 12.62423893 +Pt 8.46664354 6.55325847 12.64336076 +Pt -0.06112584 -0.0620253 14.94506522 +Pt 2.88040554 -0.06057887 14.96329014 +Pt 5.65330734 -0.0271741 14.92744585 +Pt 1.41030613 2.48202033 14.87173131 +Pt 4.23352839 2.41181707 14.89633736 +Pt 7.08390688 2.41016602 14.90171379 +Pt 2.80282052 4.86152727 14.92029435 +Pt 5.66539069 4.79439617 15.04598482 +Pt 8.50578985 4.85740669 14.91853032 +O 4.58955605 4.25448209 19.01602235 +C 5.65620451 5.03838089 17.05958432 +C 4.48793272 4.63319627 17.8577331 +H 6.60574666 4.80227814 17.54660899 +H 5.61554335 6.44334451 16.93215941 +H 3.48679706 4.71721925 17.3660529 +O 5.64734647 7.54226329 16.45304308 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 341, +label = "[Pt]CCC#[Pt] + [Pt]C#N <=> [Pt]=CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94638e-09,'m^2/(molecule*s)'), n=0.761095, Ea=(162.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02017, dn = +|- 0.00257292, dEa = +|- 0.0162042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02664613 1.60941231 12.63273024 +Pt 2.84119725 1.62952974 12.60383778 +Pt 5.6592731 1.59856438 12.65000353 +Pt 1.39638528 4.05869671 12.55747021 +Pt 4.27237345 4.0553552 12.62417017 +Pt 7.0460767 4.0663177 12.64238774 +Pt 2.82796836 6.5214285 12.59160674 +Pt 5.65723776 6.50791464 12.62374669 +Pt 8.51823737 6.53582115 12.63293658 +Pt -0.02119173 -0.00178328 14.98103178 +Pt 2.81405182 -0.02022894 14.89514991 +Pt 5.63082842 -0.10608671 15.07166412 +Pt 1.40401919 2.40891825 14.91393307 +Pt 4.17654469 2.34101677 15.05377612 +Pt 7.10707138 2.39627288 15.06470634 +Pt 2.79596641 4.7975295 14.81937591 +Pt 5.68108109 4.94279698 15.13932688 +Pt 8.51007782 4.84673908 14.90365957 +C 5.54265272 3.6402594 17.56896084 +C 5.6319621 5.08763951 17.14863211 +C 5.61267337 3.08130681 16.15945853 +H 4.59678509 3.36959795 18.05524367 +H 6.36902863 3.31082123 18.21239719 +H 6.30664505 5.77837794 17.65832434 +H 4.31511228 6.07047005 17.30468291 +N 2.25508165 6.85467566 17.03991599 +C 3.45543137 6.7544711 16.78419202 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 342, +label = "O=CC[Pt] + [Pt]N=O <=> O=CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83363e-12,'m^2/(molecule*s)'), n=1.25309, Ea=(136.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00597, dn = +|- 0.000766289, dEa = +|- 0.00482607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00174324 1.60414026 12.62597055 +Pt 2.82236479 1.62494977 12.57408362 +Pt 5.6604159 1.63206505 12.58242884 +Pt 1.40641933 4.08002277 12.56324191 +Pt 4.25066292 4.08961087 12.61046088 +Pt 7.05115479 4.09733569 12.61845681 +Pt 2.84808457 6.54977622 12.6372778 +Pt 5.64270113 6.5152469 12.66986037 +Pt 8.48897225 6.53259419 12.57546994 +Pt -0.06016684 0.01931352 15.08287804 +Pt 2.84413365 0.01265221 14.90212654 +Pt 5.61673816 0.00138557 14.90470614 +Pt 1.41711102 2.4676292 14.90530571 +Pt 4.22192617 2.43205384 14.8883707 +Pt 7.06280456 2.4616321 14.90019992 +Pt 2.78949409 4.87343634 14.8878585 +Pt 5.68856611 4.89718229 15.07515572 +Pt 8.51227123 4.90310986 14.90542369 +O 4.96758601 3.87998515 19.05785668 +C 5.70692864 4.79511405 17.02907478 +C 4.7330772 4.09394829 17.86887295 +H 6.62879522 5.07064743 17.55022392 +H 4.92327196 6.48772679 17.39290067 +H 3.77929495 3.77859376 17.40059396 +O -0.77869093 0.3453059 17.88433254 +N 0.01167887 -0.08091407 17.06372779 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 343, +label = "CCC[Pt] + C=C=[Pt] <=> CCC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.25763e-12,'m^2/(molecule*s)'), n=0.766265, Ea=(115.994,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02384, dn = +|- 0.00303602, dEa = +|- 0.0191208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00441422 1.64388729 12.6214226 +Pt 2.83682342 1.63114148 12.60545003 +Pt 5.68994777 1.65174518 12.63615998 +Pt 1.42436136 4.06992742 12.61623277 +Pt 4.25263786 4.08935007 12.5895313 +Pt 7.08125962 4.06514722 12.63456372 +Pt 2.8553332 6.54883972 12.6173592 +Pt 5.67003975 6.54382317 12.60985418 +Pt 8.47084069 6.5572972 12.614846 +Pt -0.0255556 -0.00506501 14.99540316 +Pt 2.90947604 -0.03950583 15.06507588 +Pt 5.6665202 -0.01722016 14.90979387 +Pt 1.43023861 2.48266753 14.98767571 +Pt 4.24618594 2.46565993 14.90134381 +Pt 7.05044815 2.47117665 15.13767899 +Pt 2.83973119 4.9078789 14.92407334 +Pt 5.65559471 4.91306954 14.90597158 +Pt 8.51821904 4.91628466 14.90797325 +C 6.53513802 1.65349965 18.06513842 +C 7.11218409 1.63396825 19.48760788 +C 7.39717035 2.38819458 17.08174811 +H 6.32140321 0.64127463 17.70394803 +H 5.56456137 2.17584305 18.05850224 +H 8.07577219 1.11816345 19.51283347 +H 6.43542589 1.11363327 20.16800164 +H 7.25873667 2.64832179 19.86736039 +H 7.9292512 3.26228217 17.47251986 +H 8.64377932 1.58028523 17.07123222 +C 2.17069821 0.37523772 17.02187322 +C 1.03978097 1.04361928 16.37697307 +H 2.87048857 1.01403256 17.56245672 +H 1.94597462 -0.55456796 17.54613599 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 344, +label = "OC[Pt] + N=C=[Pt] <=> OC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67125e-13,'m^2/(molecule*s)'), n=1.3878, Ea=(85.8225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03302, dn = +|- 0.00418582, dEa = +|- 0.0263622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,D} {9,S} +8 *1 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00763583 1.64315077 12.57732576 +Pt 2.83912963 1.61687819 12.62551603 +Pt 5.66979772 1.64137718 12.59386353 +Pt 1.42326344 4.09179881 12.57102 +Pt 4.27411969 4.1060917 12.626017 +Pt 7.06883629 4.10339202 12.6286734 +Pt 2.83440049 6.54456363 12.5805476 +Pt 5.67922383 6.5391533 12.64173684 +Pt 8.48267928 6.55503845 12.62856125 +Pt 0.00458975 0.02028117 14.88815244 +Pt 2.87151041 0.04935488 15.08439112 +Pt 5.70283967 0.01533815 14.91428426 +Pt 1.42000263 2.48742516 14.90939126 +Pt 4.2608977 2.47396869 14.90986628 +Pt 7.10598685 2.4527913 14.91621768 +Pt 2.8272578 4.91792537 14.91316811 +Pt 5.65685897 4.89440718 15.09548843 +Pt 8.53152279 4.90492121 14.90386513 +O 6.23249121 4.06179006 17.86967669 +C 5.68620987 5.03217513 17.10257671 +H 4.7932136 5.43203568 17.59240607 +H 6.4367066 6.13305856 17.1879719 +H 6.9049935 3.57502927 17.35098579 +N 3.07200019 0.4574532 18.12529362 +C 2.79994212 -0.06541338 17.05024965 +H 3.55542532 1.35266146 18.17530133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 345, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22616e-08,'m^2/(molecule*s)'), n=0.525688, Ea=(119.747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03481, dn = +|- 0.0044086, dEa = +|- 0.0277652 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01488343 1.6485175 12.60783719 +Pt 2.83105828 1.64908921 12.6060582 +Pt 5.67207601 1.64411326 12.59008368 +Pt 1.42331506 4.06074938 12.61935112 +Pt 4.27634062 4.10861489 12.63118708 +Pt 7.06476096 4.10751715 12.64053656 +Pt 2.84283654 6.5456073 12.5931414 +Pt 5.6695687 6.52964562 12.6305551 +Pt 8.49907939 6.54191802 12.5857608 +Pt -0.04691982 -0.00053585 14.94503569 +Pt 2.90693972 0.0146238 14.93343429 +Pt 5.67495003 0.0157013 14.91028733 +Pt 1.4383192 2.49553991 15.13535177 +Pt 4.28052422 2.48363444 14.906398 +Pt 7.07788596 2.47804917 14.91485325 +Pt 2.82492432 4.91281465 14.9059417 +Pt 5.67484213 4.90172886 15.19314204 +Pt 8.52336677 4.91406494 14.91583958 +C 4.65380482 4.39193927 18.03901929 +C 5.73857587 5.00651011 17.19875498 +H 3.65424649 4.73950197 17.76784235 +H 4.66304984 3.29666148 17.93218792 +H 4.83296613 4.61481169 19.09913061 +H 6.74767239 4.80184998 17.57554314 +N 1.40148026 0.3309977 17.43195101 +C 1.371235 0.74456214 16.17797339 +H 2.08147908 0.74806731 18.06599789 +H 1.41366638 -0.90038448 17.42003107 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 346, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1896e-10,'m^2/(molecule*s)'), n=1.73246, Ea=(97.4993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03284, dn = +|- 0.00416245, dEa = +|- 0.026215 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01316965 1.65151833 12.62730002 +Pt 2.80331464 1.61120472 12.5546853 +Pt 5.71874722 1.62145187 12.60312266 +Pt 1.45821923 4.1115833 12.60008537 +Pt 4.25898652 4.15038696 12.57595643 +Pt 7.10106637 4.10341374 12.62029726 +Pt 2.80623461 6.536207 12.74548891 +Pt 5.67141333 6.53235918 12.66447625 +Pt 8.51470924 6.57441108 12.62111961 +Pt 0.02852846 0.07856142 14.95199091 +Pt 2.85453629 0.0385629 14.97393851 +Pt 5.73289373 0.10217147 15.18152128 +Pt 1.43382929 2.50274634 14.89649798 +Pt 4.23163539 2.44438498 14.7025872 +Pt 7.1838655 2.53418756 15.0999159 +Pt 2.90583175 4.94886431 15.25635921 +Pt 5.80701173 4.95474396 15.10328147 +Pt 8.65316304 4.99122523 14.86956396 +C 5.16760978 3.40437268 17.22755383 +C 6.50576177 3.67517657 16.66391677 +C 4.30833014 3.82970739 16.10882003 +H 4.94391069 3.74167855 18.24380656 +H 5.12838153 2.02338741 17.27628565 +H 7.28635579 4.02723784 17.33820477 +O 2.96493894 0.02883551 17.1764416 +C 4.09046677 0.2042773 17.73126726 +C 5.31975363 0.57923015 17.12467774 +H 4.07284829 0.15246716 18.83170078 +H 6.18818574 0.49502727 17.78131348 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 347, +label = "C=CC[Pt] + N=[Pt] <=> C=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0641e-11,'m^2/(molecule*s)'), n=0.813639, Ea=(131.033,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03785, dn = +|- 0.00478656, dEa = +|- 0.0301457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02806053 1.65622723 12.63187763 +Pt 2.81643054 1.64646121 12.59045873 +Pt 5.66291578 1.65383672 12.61217078 +Pt 1.42000849 4.06225998 12.64612932 +Pt 4.23997357 4.09662423 12.59209801 +Pt 7.06639117 4.08570126 12.61666452 +Pt 2.86098018 6.55502423 12.64313473 +Pt 5.64958961 6.55343627 12.59001503 +Pt 8.50470379 6.53719784 12.55504752 +Pt -0.05149075 0.00410902 15.00274842 +Pt 2.87583574 -0.01586478 14.8618194 +Pt 5.62600293 0.0087829 14.90517939 +Pt 1.39628687 2.51372538 15.0008122 +Pt 4.19898541 2.47596142 14.90623663 +Pt 6.95369061 2.53603649 15.04490527 +Pt 2.80431692 4.93033924 14.93483836 +Pt 5.6260015 4.95279451 14.91109072 +Pt 8.4746677 4.94533756 14.91455517 +C 6.07688352 1.86367461 17.88122851 +C 7.09265502 2.5312629 17.10014464 +C 5.44851213 2.42428315 18.9424803 +H 5.81986384 0.8422945 17.60404962 +H 7.37714853 3.51233094 17.49116766 +H 8.24576199 1.79623229 17.003266 +H 4.71796398 1.87169965 19.5211883 +H 5.64604055 3.4483538 19.2408615 +N 9.25792419 1.2111941 16.4748827 +H 9.96885396 0.80832251 17.0975875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 348, +label = "C=CC[Pt] + C=C=C[Pt] <=> C=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59805e-14,'m^2/(molecule*s)'), n=1.6758, Ea=(51.2078,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02009, dn = +|- 0.00256226, dEa = +|- 0.016137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02056024 1.66066156 12.61842105 +Pt 2.83656594 1.65302003 12.60343714 +Pt 5.67935552 1.65664409 12.63585942 +Pt 1.4080636 4.05066255 12.63319866 +Pt 4.2686409 4.10597796 12.63400044 +Pt 7.04594154 4.07105005 12.71207413 +Pt 2.82217531 6.53678352 12.58352553 +Pt 5.67105243 6.52772144 12.57209262 +Pt 8.4709116 6.5416688 12.6017291 +Pt -0.02923013 -0.03767417 14.85275123 +Pt 2.85273662 0.01892497 14.95576239 +Pt 5.65363138 -0.00244622 14.88930457 +Pt 1.43862837 2.4978516 15.06502192 +Pt 4.26836178 2.48509523 14.91987993 +Pt 7.09949012 2.46358918 15.18436153 +Pt 2.82027827 4.90692903 14.91670144 +Pt 5.67050499 4.93529594 15.16579655 +Pt 8.51581324 4.92510472 14.92541479 +C 6.53805401 1.46685723 18.00056377 +C 7.362605 2.3282479 17.16811678 +C 6.04976159 1.85313773 19.19742733 +H 6.2920007 0.48151898 17.61308621 +H 7.65246956 3.27700274 17.62805075 +H 8.65249887 1.76295023 17.18534167 +H 5.40962404 1.20177716 19.78052956 +H 6.25845867 2.83633137 19.60572158 +C 1.36109314 -1.32768084 17.0081523 +C 1.31277504 0.02950687 16.4120739 +C 1.35361495 1.41261723 16.83302604 +H 2.26736237 -1.55027894 17.57695301 +H 0.45565294 -1.62714156 17.54162567 +H 1.99796328 1.73323361 17.65819582 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 349, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.45004e-17,'m^2/(molecule*s)'), n=1.67507, Ea=(141.095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02422, dn = +|- 0.00308269, dEa = +|- 0.0194147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02097739 1.63583935 12.64933566 +Pt 2.82600774 1.63834402 12.57485707 +Pt 5.67568913 1.64853085 12.62600809 +Pt 1.41138958 4.09285258 12.58262901 +Pt 4.24349595 4.09484373 12.58874394 +Pt 7.07181898 4.06472528 12.63625228 +Pt 2.84094505 6.55238427 12.61495088 +Pt 5.64490331 6.55338065 12.6081407 +Pt 8.48849264 6.54009423 12.57387234 +Pt -0.00560632 -0.01316118 15.07232032 +Pt 2.82347663 0.00673634 14.90911983 +Pt 5.6351726 -0.00829348 14.89508081 +Pt 1.41481074 2.45824511 14.89151907 +Pt 4.21620625 2.45716026 14.89455426 +Pt 7.05740498 2.45873833 15.12978503 +Pt 2.81387064 4.90529358 14.90931806 +Pt 5.64150266 4.93188217 14.9128392 +Pt 8.48706543 4.92347867 14.90771126 +C 5.94391174 2.2582501 17.95097762 +C 7.10414807 2.44844802 17.10914754 +C 5.80564744 2.89932816 19.1325524 +H 5.15175269 1.60221853 17.60196941 +H 7.91442185 3.03473786 17.55134843 +H 7.86389911 1.13118497 17.18561202 +H 4.91200375 2.77341303 19.73194614 +H 6.56703635 3.57441852 19.50914585 +O -0.88733242 -0.81416415 17.87818107 +O 1.16231185 0.2222214 17.86924525 +C 0.02640447 0.1196504 17.42570651 +H -0.39467787 -1.42673339 18.45535594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 350, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04316e-05,'m^2/(molecule*s)'), n=-0.558558, Ea=(74.1286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02448, dn = +|- 0.00311545, dEa = +|- 0.019621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00971842 1.61582239 12.58492722 +Pt 2.8481803 1.61797867 12.60003968 +Pt 5.67288957 1.6272525 12.60818476 +Pt 1.4246617 4.07252254 12.59229257 +Pt 4.25913213 4.08426685 12.6042404 +Pt 7.08175748 4.08394105 12.60646524 +Pt 2.81001599 6.54473966 12.65425346 +Pt 5.67225948 6.49085161 12.60938044 +Pt 8.53126909 6.5441764 12.65503863 +Pt 0.05564423 -0.04602538 14.9178887 +Pt 2.80201605 -0.04821017 14.92110447 +Pt 5.67969931 -0.09734275 15.05836087 +Pt 1.43108255 2.41283801 14.91579405 +Pt 4.2147572 2.40785576 14.95393603 +Pt 7.15289453 2.42037139 14.93098032 +Pt 2.83796631 4.84493416 14.92036646 +Pt 5.68743245 4.89455294 15.14501981 +Pt 8.52448406 4.84676866 14.92901726 +N 5.68565445 2.75323657 17.44279667 +C 5.60713878 3.17409518 16.20184613 +H 6.25118175 3.294761 18.09202088 +H 5.65377173 1.42235992 17.39385911 +N 5.49640848 -0.7016409 17.88667121 +N 5.62349708 0.22802757 16.98427888 +H 5.44780714 -1.67648759 17.59885884 +H 5.30758806 -0.43845081 18.84814617 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 351, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.14871e-16,'m^2/(molecule*s)'), n=1.63664, Ea=(1.33671,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02416, dn = +|- 0.00307554, dEa = +|- 0.0193697 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01189882 1.63908128 12.64620647 +Pt 2.83740123 1.63174095 12.57713252 +Pt 5.68591972 1.64105922 12.61735026 +Pt 1.42191113 4.08882007 12.5766642 +Pt 4.25672464 4.08755534 12.58365096 +Pt 7.08976073 4.05062317 12.63039939 +Pt 2.84819474 6.5466695 12.61022552 +Pt 5.64878598 6.55016968 12.61871844 +Pt 8.49276578 6.53323753 12.56878135 +Pt 0.050917 -0.03867794 14.97615256 +Pt 2.87868517 0.00157714 14.91073929 +Pt 5.66078694 -0.00584962 14.88685015 +Pt 1.44544804 2.4694289 14.89296517 +Pt 4.24624679 2.45128035 14.89430978 +Pt 7.06519962 2.49204316 15.15500858 +Pt 2.83832614 4.88608843 14.90024 +Pt 5.69387056 4.89515321 14.89980066 +Pt 8.52471348 4.92269156 14.91395028 +O 7.82046497 3.43305894 17.83826747 +C 5.80184288 2.25643978 18.00471606 +C 7.08675406 2.4458325 17.24034838 +H 5.12165196 3.09877633 17.82551344 +H 6.01913588 2.22659694 19.07892092 +H 5.29727094 1.33772033 17.70825365 +H 7.79028691 1.30251163 17.16671519 +H 8.63952378 3.57102088 17.32347827 +O 0.02331695 0.29030928 17.09326243 +C -0.21355847 -0.75617968 18.04637524 +H 0.6023063 -1.48062142 17.9757165 +H -0.20843342 -0.31170948 19.04683206 +H -1.16706863 -1.26477357 17.86665476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 352, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01927e-06,'m^2/(molecule*s)'), n=0.0905717, Ea=(63.1353,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00812, dn = +|- 0.00104181, dEa = +|- 0.00656132 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 {2,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04020643 1.65356238 12.64232054 +Pt 2.82693004 1.60777643 12.63695967 +Pt 5.65593132 1.64923016 12.61036292 +Pt 1.37525447 4.08219673 12.62424753 +Pt 4.22718444 4.08734746 12.58629428 +Pt 7.06743784 4.08885359 12.62562953 +Pt 2.81573734 6.53638696 12.5775543 +Pt 5.64775398 6.54911476 12.60586251 +Pt 8.47115802 6.54266946 12.61217384 +Pt -0.01659565 0.02197087 14.90912325 +Pt 2.84206311 -0.0686963 15.14464477 +Pt 5.69804583 0.01591865 14.88927241 +Pt 1.4811647 2.40433975 14.94242643 +Pt 4.22479898 2.40342924 14.97474707 +Pt 7.18548775 2.39540462 15.08481139 +Pt 2.78852918 4.89483467 14.91200075 +Pt 5.48699375 4.95010423 14.8873616 +Pt 8.60338983 4.93903163 15.01326192 +C 6.48397336 4.92323692 16.94418398 +C 7.59089765 5.81071916 16.57749521 +C 6.4052239 3.72812703 16.17763398 +H 5.86993592 5.07934744 17.82965544 +H 8.13669878 6.30072732 17.38559711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 353, +label = "C=CC[Pt] + CO[Pt] <=> C=CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8664e-17,'m^2/(molecule*s)'), n=1.62601, Ea=(33.134,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02158, dn = +|- 0.00275077, dEa = +|- 0.0173243 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01081687 1.63685313 12.6444169 +Pt 2.83931232 1.63317762 12.57698082 +Pt 5.68483017 1.64061258 12.61053828 +Pt 1.42250979 4.08907182 12.57564742 +Pt 4.26028685 4.08849593 12.5834122 +Pt 7.09116107 4.05941203 12.63021821 +Pt 2.85300298 6.54585202 12.60822523 +Pt 5.65276936 6.55281325 12.61920669 +Pt 8.49562202 6.53401348 12.56922168 +Pt 0.06042515 -0.03234669 14.98291594 +Pt 2.88909604 0.00917016 14.91417658 +Pt 5.66953851 -0.00235655 14.88097302 +Pt 1.45948292 2.47312255 14.88613906 +Pt 4.25860881 2.45917792 14.8950021 +Pt 7.09040722 2.50607966 15.09387499 +Pt 2.84983847 4.89315844 14.89978095 +Pt 5.69913612 4.90572803 14.90342998 +Pt 8.53732822 4.93292834 14.91798038 +C 5.87337972 2.35451093 17.88786888 +C 7.10113879 2.4959752 17.13651196 +C 5.59367285 3.0627525 19.00989758 +H 5.15977617 1.6010018 17.55996992 +H 7.7640795 3.26799048 17.53936263 +H 7.81007411 1.30572118 17.16607073 +H 4.6919448 2.8800535 19.58212462 +H 6.27153936 3.82528547 19.37940447 +O 0.01839229 0.32155121 17.11134296 +C -0.32992326 -0.70754518 18.05286175 +H 0.38800219 -1.52463159 17.95460925 +H -0.25603473 -0.28139079 19.05868101 +H -1.3416764 -1.09023929 17.88038648 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 354, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.55882e-16,'m^2/(molecule*s)'), n=2.23498, Ea=(87.3005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00889, dn = +|- 0.00114075, dEa = +|- 0.00718442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02940853 1.59447571 12.61072835 +Pt 2.84243945 1.64451712 12.56325944 +Pt 5.68370727 1.62115988 12.58468561 +Pt 1.38993023 4.12335285 12.61969784 +Pt 4.27312619 4.10263268 12.60717396 +Pt 7.09633034 4.07561532 12.61681854 +Pt 2.87784088 6.54579987 12.63621562 +Pt 5.68458898 6.52175282 12.61452273 +Pt 8.50365921 6.54159774 12.65270558 +Pt 0.12283463 -0.07409104 15.14293029 +Pt 2.96382479 0.06679671 14.888958 +Pt 5.76278278 -0.0189182 14.94379726 +Pt 1.43851864 2.50139386 14.87627261 +Pt 4.30322043 2.45913935 14.87178312 +Pt 7.14400437 2.37481596 14.89272896 +Pt 2.83149565 4.88986053 14.92526251 +Pt 5.69147108 4.84893277 15.00457267 +Pt 8.47853697 4.88852155 15.14862807 +C 5.3444026 4.18427169 17.94844275 +C 7.59460917 5.05403488 17.08620303 +C 6.12086513 4.99925287 16.95063903 +H 5.65946457 3.13364694 17.8784759 +H 4.27002432 4.21736055 17.77196914 +H 5.55579447 4.52321238 18.97014263 +H 7.98729307 4.22794347 17.68786632 +H 7.98959065 6.01176123 17.42625537 +O 6.49351994 7.6892391 16.96727167 +C 4.48827756 7.20758748 18.18740899 +C 5.3737072 7.07342808 16.96341867 +H 3.65180952 6.51335775 18.15894299 +H 5.08193611 7.05291035 19.09291793 +H 4.09169226 8.22827363 18.20041986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 355, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.25667e-07,'m^2/(molecule*s)'), n=0.62066, Ea=(148.888,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0149, dn = +|- 0.00190491, dEa = +|- 0.0119971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00908042 1.60933281 12.59928793 +Pt 2.82535738 1.60943091 12.5927378 +Pt 5.65811144 1.620324 12.57835101 +Pt 1.41120374 4.07377296 12.55523803 +Pt 4.26842993 4.08802447 12.64041423 +Pt 7.04665858 4.08556913 12.63349313 +Pt 2.83812725 6.5352779 12.60919708 +Pt 5.65618235 6.51118626 12.65147451 +Pt 8.47726125 6.53605381 12.60540268 +Pt -0.08738998 -0.01807555 15.02283912 +Pt 2.89362822 -0.0177227 15.00485278 +Pt 5.65192352 -0.04151746 14.91497012 +Pt 1.40147488 2.45279741 14.89634811 +Pt 4.22831612 2.39941629 14.88870925 +Pt 7.06835105 2.40420607 14.90311293 +Pt 2.77886698 4.85135818 14.89877522 +Pt 5.63381327 4.72576759 15.27684563 +Pt 8.51549015 4.85353892 14.8924577 +C 4.29467004 4.27226662 18.14216579 +C 6.80882017 4.1811186 18.04075291 +C 5.62741217 4.57179195 17.49878782 +H 3.8831324 3.32779715 17.77549316 +H 3.56231578 5.05288794 17.92496225 +H 4.41221656 4.20106361 19.22894596 +H 6.8383724 3.63623866 18.98436448 +H 7.76369087 4.42861546 17.59178028 +N 5.65925268 6.73187456 16.12979567 +H 5.71597992 5.83301371 17.10933922 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 356, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.49767e-14,'m^2/(molecule*s)'), n=1.73124, Ea=(120.628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02919, dn = +|- 0.00370707, dEa = +|- 0.023347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00026794 1.65166471 12.61154207 +Pt 2.81747477 1.66080612 12.6048164 +Pt 5.65928309 1.64083833 12.58522842 +Pt 1.41711437 4.05966938 12.62437251 +Pt 4.26907608 4.10740622 12.64510806 +Pt 7.05083442 4.11046416 12.63527723 +Pt 2.84613484 6.54596524 12.61503878 +Pt 5.65453743 6.53227541 12.6302701 +Pt 8.50478773 6.52880878 12.56188439 +Pt -0.04649978 0.01331735 14.96445985 +Pt 2.89393723 0.02571661 14.84470564 +Pt 5.64696286 0.01074517 14.90298883 +Pt 1.42164605 2.43534321 15.14642852 +Pt 4.26116334 2.47227423 14.91505277 +Pt 7.05604535 2.48336191 14.90367343 +Pt 2.79517836 4.89389495 14.9179258 +Pt 5.66133376 4.98677848 15.16784581 +Pt 8.51227303 4.90781776 14.91223019 +O 5.27893282 3.78701533 18.79425016 +C 5.71739315 5.38036551 17.13637736 +C 4.79741841 4.56560276 17.98808688 +H 6.72294046 5.48158851 17.55463823 +H 5.24889897 6.64481851 17.21624133 +H 3.70684894 4.66738475 17.842121 +O 1.88013667 2.02073165 17.97435712 +C 0.36890046 0.4307273 16.87794946 +C 1.30111073 1.59593728 17.00866888 +H -0.46682445 0.44828017 17.5869918 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 357, +label = "CC=C[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57889e-13,'m^2/(molecule*s)'), n=1.57482, Ea=(68.9092,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01639, dn = +|- 0.00209395, dEa = +|- 0.0131876 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00805552 1.65180179 12.63404038 +Pt 2.84297246 1.64340103 12.56695124 +Pt 5.69119469 1.64691458 12.62703186 +Pt 1.43180112 4.08599648 12.5714108 +Pt 4.28469053 4.1031278 12.63286103 +Pt 7.07348935 4.07625758 12.658003 +Pt 2.84594014 6.54262208 12.58885304 +Pt 5.67262633 6.52357164 12.61282907 +Pt 8.50133128 6.5416749 12.57144473 +Pt 0.02332042 0.00862978 14.91296488 +Pt 2.85497701 0.03628077 14.89038672 +Pt 5.67096263 -0.00863765 14.89944105 +Pt 1.4426834 2.46561029 14.91685075 +Pt 4.24185454 2.45900379 14.89879605 +Pt 7.06733677 2.42941025 15.15262534 +Pt 2.84318958 4.9100852 14.89956989 +Pt 5.69099205 4.95143695 15.12264434 +Pt 8.54169022 4.91219033 14.8663544 +C 3.8427288 5.01911836 18.34239203 +C 5.23662011 5.49704394 18.13204643 +C 6.15350012 5.1057446 17.1868694 +H 3.55062728 4.2530624 17.62285997 +H 3.72410131 4.62817577 19.36030619 +H 3.13576204 5.85367177 18.25441944 +H 5.58916926 6.24373032 18.84619658 +H 7.15309727 5.52900354 17.29394495 +O 8.20909379 2.58610184 17.83459839 +C 6.00393757 1.78624451 18.0153684 +C 7.00934894 2.55381372 17.18939918 +H 4.99237408 1.92897072 17.63697159 +H 6.06197798 2.10950013 19.0603093 +H 6.24337803 0.71903884 17.96964231 +H 6.47202216 3.79925369 17.16471649 +H 8.89492829 2.91164649 17.21129569 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 358, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.33648e-10,'m^2/(molecule*s)'), n=-0.0330826, Ea=(139.08,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0041, dn = +|- 0.000527529, dEa = +|- 0.00332236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02061354 1.58551298 12.58987388 +Pt 2.83912961 1.59026401 12.58027502 +Pt 5.67812248 1.59344191 12.57874682 +Pt 1.45475963 4.05626668 12.6073251 +Pt 4.27348656 4.05485329 12.64365782 +Pt 7.05686313 4.06636722 12.63694735 +Pt 2.8544493 6.49556387 12.61317331 +Pt 5.66905744 6.48437884 12.63712787 +Pt 8.50099793 6.49825615 12.58085804 +Pt 0.02844463 -0.02371306 15.00993232 +Pt 2.86641646 -0.0948368 14.91253041 +Pt 5.66888367 -0.09430937 14.90053386 +Pt 1.44453592 2.36249568 14.92311625 +Pt 4.26358575 2.29926987 14.89532462 +Pt 7.1193934 2.33713347 14.89047193 +Pt 2.84500689 4.78745504 15.0118346 +Pt 5.68739648 4.74823715 15.16360322 +Pt 8.53800854 4.81346278 14.89289726 +O 5.10326521 4.83462379 19.79945208 +C 5.97986036 4.48613325 17.61506338 +C 5.7636285 5.2682208 18.87421476 +H 6.99587219 4.65679541 17.24700135 +H 5.72905618 3.43561628 17.72698089 +H 6.27873059 6.24496634 18.93205896 +O 3.86048469 7.23332841 17.85638239 +C 4.26124605 5.12069741 16.67651385 +C 4.09968067 6.58355329 16.87148254 +H 3.73868997 4.49117515 17.39919719 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 359, +label = "[Pt]=CCC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21648e-09,'m^2/(molecule*s)'), n=1.71024, Ea=(221.036,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04279, dn = +|- 0.00539829, dEa = +|- 0.0339983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05651671 1.61717295 12.76441842 +Pt 2.81781486 1.66606339 12.58076957 +Pt 5.67129727 1.6641401 12.64129839 +Pt 1.43232368 4.09950317 12.58738804 +Pt 4.25174583 4.11253944 12.59752901 +Pt 7.11381193 4.06821398 12.58230252 +Pt 2.83960866 6.55868591 12.65368255 +Pt 5.6329161 6.5817353 12.61743508 +Pt 8.49889179 6.57483887 12.57350327 +Pt 0.00264007 0.1095124 15.26349976 +Pt 2.84094476 0.07007658 14.8837818 +Pt 5.68263507 0.05582358 14.9408101 +Pt 1.38314418 2.50270117 14.9312032 +Pt 4.23336691 2.41947881 14.97318732 +Pt 7.03372729 2.57259303 15.33886522 +Pt 2.79801028 4.97233578 15.03165431 +Pt 5.81997424 4.99018277 14.84833071 +Pt 8.5847978 4.98129506 14.86255084 +C 5.02849292 4.28861446 17.23441387 +C 6.39644237 4.07916651 16.67905991 +C 4.23634981 4.09356801 16.01101837 +H 4.71569305 3.86684306 18.19765067 +H 4.85369416 5.57547179 17.39212176 +H 7.2368508 4.41211364 17.28998681 +C -0.23028667 0.8045136 19.49871633 +C -0.01942704 0.23082641 18.32120367 +C 0.18064539 -0.33990845 17.18978721 +H 0.56587426 1.30951838 20.03660459 +H -1.21181871 0.79176284 19.96363947 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 360, +label = "CC(C)[Pt] + [Pt] <=> CCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96905e-10,'m^2/(molecule*s)'), n=0.769692, Ea=(53.6205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0161, dn = +|- 0.00205769, dEa = +|- 0.0129593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {13,S} +13 *4 X u0 p0 c0 {12,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03135778 1.66144789 12.62481417 +Pt 2.81073261 1.65223018 12.57838079 +Pt 5.65429559 1.6628702 12.62075106 +Pt 1.39526264 4.11170988 12.58922074 +Pt 4.22718409 4.11053481 12.58766019 +Pt 7.0514231 4.0692294 12.66742125 +Pt 2.81608926 6.56695726 12.59509078 +Pt 5.63574839 6.56455249 12.59107103 +Pt 8.46490342 6.55276878 12.57552708 +Pt -0.03686978 0.0543966 14.96289715 +Pt 2.78203996 0.05715201 14.9243206 +Pt 5.59157012 0.03200437 14.8862416 +Pt 1.40127986 2.51520507 14.8992038 +Pt 4.18244608 2.50953462 14.89674513 +Pt 7.03152813 2.54305901 15.12680704 +Pt 2.787945 4.965509 14.91656515 +Pt 5.59701487 4.99185383 14.91354612 +Pt 8.45877124 4.98157576 14.91613746 +C 8.19403768 2.9248133 18.18709429 +C 6.13291768 1.4120354 18.14044055 +C 6.901005 2.54960673 17.48675958 +H 7.94211926 3.22270227 19.21398379 +H 8.69237687 3.76528342 17.70447339 +H 8.89182287 2.08606249 18.24520614 +H 6.73443688 0.50475486 18.23696338 +H 5.84791795 1.73840608 19.14924227 +H 5.21968571 1.16767348 17.59652653 +H 6.25850436 3.41937419 17.35392446 +H 7.52570512 1.57994042 16.34609391 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 361, +label = "C=C(C)[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.05445e-14,'m^2/(molecule*s)'), n=1.88171, Ea=(88.3289,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02918, dn = +|- 0.00370616, dEa = +|- 0.0233413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00013664 1.60863975 12.62077689 +Pt 2.81642854 1.65925078 12.56056952 +Pt 5.6507963 1.63223151 12.58338408 +Pt 1.37253873 4.11131055 12.63590852 +Pt 4.25237712 4.10956579 12.62393737 +Pt 7.0698554 4.09206191 12.61104503 +Pt 2.8451271 6.55467911 12.63770289 +Pt 5.64842092 6.53534302 12.62930456 +Pt 8.49285237 6.52153804 12.60262765 +Pt -0.01844227 -0.00233472 15.08681625 +Pt 2.85272632 0.06145862 14.83437426 +Pt 5.63707463 0.00445693 14.92497035 +Pt 1.40822914 2.48875843 14.91866756 +Pt 4.22236988 2.44792154 14.89943428 +Pt 7.06716305 2.43447664 14.87973998 +Pt 2.78681628 4.89408046 14.92518927 +Pt 5.66527272 4.84530258 15.02083818 +Pt 8.43515707 4.92321851 15.15382508 +C 5.50506496 4.01237942 17.97403393 +C 7.60488468 5.20401082 17.10395823 +C 6.13667945 5.00185095 17.018333 +H 5.87294351 2.99849975 17.77175527 +H 4.41767821 3.98875522 17.87980131 +H 5.76841606 4.26534651 19.01062872 +H 8.11554184 4.49146043 17.76228755 +H 7.90465501 6.23231302 17.33083072 +N -0.5028629 0.0935322 17.97993678 +C 0.28955352 -0.19095516 16.9669718 +H -0.24664769 -0.1194348 18.93584998 +H -1.40936859 0.53100103 17.82295154 +H 1.24717421 -1.18177344 17.17625282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 362, +label = "OC[Pt] + O=[Pt] <=> OC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.50921e-14,'m^2/(molecule*s)'), n=1.65106, Ea=(73.0374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01509, dn = +|- 0.00192917, dEa = +|- 0.0121499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00756027 1.60368952 12.63222662 +Pt 2.8279218 1.63416073 12.57699771 +Pt 5.65538934 1.64776096 12.57561533 +Pt 1.44366989 4.09172867 12.63364109 +Pt 4.24505969 4.10125153 12.62963825 +Pt 7.05936217 4.09223817 12.60772241 +Pt 2.82113322 6.5418458 12.58242769 +Pt 5.64427694 6.52330958 12.63801068 +Pt 8.47465085 6.53365271 12.57529415 +Pt -0.05575459 0.06751545 14.97003723 +Pt 2.79935919 0.01714937 14.90564485 +Pt 5.56636888 0.05035657 14.86529568 +Pt 1.40503702 2.45204229 14.92980705 +Pt 4.21243912 2.46596347 14.90200708 +Pt 7.07433279 2.43717726 14.91935353 +Pt 2.74453268 4.91094781 14.96765647 +Pt 5.7958919 4.82205197 15.0298343 +Pt 8.50029038 4.90458758 14.91600459 +O 6.55916117 5.56955106 17.81111045 +C 5.63351069 4.90007372 17.08517501 +H 5.43466052 3.95063537 17.58759096 +H 4.53279227 5.55807402 16.86595604 +H 6.77895032 6.41170494 17.36207524 +O 3.47237491 6.15813582 16.45822808 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 363, +label = "CCC[Pt] + CC(O)=[Pt] <=> CCC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.75101e-12,'m^2/(molecule*s)'), n=0.962956, Ea=(42.7039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00847, dn = +|- 0.00108667, dEa = +|- 0.00684384 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *3 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03206939 1.59896846 12.6793677 +Pt 2.81919832 1.61801268 12.56833366 +Pt 5.66940789 1.62292425 12.61312083 +Pt 1.41066634 4.06207612 12.56597187 +Pt 4.24978904 4.07467783 12.58187884 +Pt 7.0763408 4.04115061 12.61575304 +Pt 2.83852662 6.53264389 12.61774715 +Pt 5.63819412 6.53320497 12.61950215 +Pt 8.48774121 6.52999306 12.56130145 +Pt -0.01090508 -0.09049063 15.153698 +Pt 2.83284827 -0.032005 14.8990973 +Pt 5.64309054 -0.03393469 14.90165307 +Pt 1.43261305 2.40722413 14.90097267 +Pt 4.21179406 2.41211694 14.88013343 +Pt 7.1050325 2.43496159 15.06723226 +Pt 2.81583831 4.85639438 14.87268293 +Pt 5.66199277 4.88365052 14.91446909 +Pt 8.51903816 4.91386233 14.86461936 +C 7.84224483 3.38996958 17.86593136 +C 7.23966405 4.61160094 18.59854624 +C 6.87038747 2.77876627 16.92085587 +H 8.77043503 3.66788001 17.36105354 +H 8.08533422 2.6196286 18.61537381 +H 6.91538099 5.36268528 17.8817519 +H 7.9996557 5.05860733 19.24142247 +H 6.38649759 4.32448278 19.2187381 +H 5.93104432 2.4470291 17.37628187 +H 7.8083895 0.70566509 17.44841291 +O 9.75186871 0.08998411 17.78198287 +C 7.89189889 -1.39776442 17.90735065 +C 8.4652074 -0.1485879 17.27141301 +H 6.84148273 -1.50643482 17.62705707 +H 8.42974882 -2.30079281 17.61325972 +H 7.95406997 -1.29817235 18.99907366 +H 10.11153216 0.88563594 17.34969123 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 364, +label = "CC=C[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66988e-14,'m^2/(molecule*s)'), n=1.28491, Ea=(53.4228,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02771, dn = +|- 0.00352105, dEa = +|- 0.0221755 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03293434 1.66084457 12.64037898 +Pt 2.85057103 1.65693233 12.63422185 +Pt 5.65264023 1.61938731 12.64799576 +Pt 1.40802137 4.0868814 12.58294279 +Pt 4.25820165 4.07390318 12.58938163 +Pt 7.07612966 4.05567355 12.62719951 +Pt 2.82145984 6.55704527 12.60121669 +Pt 5.67130061 6.55864073 12.56144297 +Pt 8.50571822 6.55148921 12.6285773 +Pt 0.03646402 0.016061 14.90103246 +Pt 2.83193706 0.02412674 14.92639898 +Pt 5.67350116 -0.07720054 15.09625649 +Pt 1.41436995 2.46296313 14.92611659 +Pt 4.2368626 2.51128108 15.07282977 +Pt 7.02905277 2.45201866 15.12209624 +Pt 2.83700302 4.89700463 14.84768235 +Pt 5.66960976 4.98025734 14.8765059 +Pt 8.48434802 4.90632008 14.90907666 +C 4.44386131 3.79258785 17.99442979 +C 4.85683901 2.63027522 17.09983975 +C 6.31849988 2.48084672 16.94695863 +H 3.36119552 3.90912142 17.98975295 +H 4.76156447 3.57950662 19.02357542 +H 4.90879614 4.73185468 17.68887393 +H 4.34827189 1.72834808 17.44557425 +H 6.99169406 2.82809073 17.73939421 +O 6.81674623 -1.01751908 17.69423515 +C 5.9408872 -0.1261867 17.13497796 +H 5.00475695 -0.1627611 17.70020251 +H 6.35748197 0.97366259 17.26958718 +H 7.59980542 -1.08409509 17.10671232 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 365, +label = "CC[Pt] + N=C=[Pt] <=> CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.26832e-13,'m^2/(molecule*s)'), n=1.24942, Ea=(120.444,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03871, dn = +|- 0.00489343, dEa = +|- 0.0308187 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {11,S} +10 *1 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00379644 1.61049263 12.61574203 +Pt 2.82976851 1.6317581 12.57337273 +Pt 5.66607235 1.63073644 12.5879325 +Pt 1.4150097 4.08370567 12.57148156 +Pt 4.26435852 4.09668052 12.62774512 +Pt 7.05235516 4.10097599 12.63472234 +Pt 2.8503788 6.54656565 12.62963616 +Pt 5.64673246 6.52506202 12.65943854 +Pt 8.49655658 6.53582076 12.58053507 +Pt -0.03053717 0.02587862 15.10997427 +Pt 2.84052911 0.00495742 14.88907955 +Pt 5.64011084 -0.00673675 14.91341359 +Pt 1.42431655 2.46375984 14.90986034 +Pt 4.23228055 2.42885043 14.89032325 +Pt 7.08554851 2.44415387 14.89777215 +Pt 2.80518988 4.88562901 14.90164052 +Pt 5.66719155 4.8864907 15.13071323 +Pt 8.5135726 4.89980563 14.91101529 +C 4.9960258 4.01437525 17.99706762 +C 5.70805045 4.94861267 17.07432895 +H 3.98777464 3.76365049 17.6645296 +H 4.9696631 4.40444036 19.02106041 +H 5.57415712 3.07807009 18.0177123 +H 6.58738554 5.44521238 17.49493479 +H 4.8721835 6.32022973 17.32100405 +N -0.41642593 0.69545675 17.99123193 +C 0.02541341 -0.0441824 17.08634834 +H -0.23587488 0.4214292 18.95756678 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 366, +label = "C=CC[Pt] + NN[Pt] <=> C=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86672e-19,'m^2/(molecule*s)'), n=2.62187, Ea=(20.0688,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0147, dn = +|- 0.00188043, dEa = +|- 0.0118429 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02664454 1.5913159 12.62707613 +Pt 2.83539822 1.58556515 12.56185913 +Pt 5.67835292 1.59153761 12.63362682 +Pt 1.41352419 4.04805325 12.57295469 +Pt 4.26480692 4.05655497 12.62596144 +Pt 7.04405225 4.03327252 12.64681513 +Pt 2.81384831 6.4985448 12.62255296 +Pt 5.66588721 6.44847442 12.61446573 +Pt 8.51111223 6.50652364 12.60349726 +Pt 0.0407899 -0.12147105 14.8985843 +Pt 2.82641268 -0.09315232 14.89987085 +Pt 5.669939 -0.10821322 15.03703391 +Pt 1.44382994 2.35906468 14.87967294 +Pt 4.22852818 2.35757853 14.86577415 +Pt 7.12249945 2.36062499 15.04262227 +Pt 2.8588893 4.79225109 14.91478371 +Pt 5.68633452 4.81235351 15.21142737 +Pt 8.50846282 4.8137335 14.86997144 +C 6.87037106 3.66918912 17.63878639 +C 7.24024661 2.42477933 17.14133188 +C 5.63603717 4.37301757 17.30433955 +H 7.52647043 4.14495067 18.361768 +H 8.19906045 2.06639907 17.49132724 +H 6.39941325 1.37097588 17.21055962 +H 5.49540905 5.28938318 17.87149158 +H 4.74946171 3.73879121 17.34912521 +N 4.58765245 0.101511 17.90116649 +N 5.7715875 0.17623688 17.13320544 +H 4.21755309 -0.84863012 17.89906756 +H 3.89366732 0.68297721 17.4336551 +H 6.40127187 -0.52320133 17.51747365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 367, +label = "O=C=C[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.79946e-09,'m^2/(molecule*s)'), n=0.694587, Ea=(128.532,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01592, dn = +|- 0.00203445, dEa = +|- 0.0128129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01547125 1.63749798 12.60144907 +Pt 2.86228462 1.64513824 12.62823297 +Pt 5.66071702 1.64136408 12.6476033 +Pt 1.38600579 4.0906017 12.62074059 +Pt 4.22973968 4.07383572 12.59914388 +Pt 7.07719914 4.08687912 12.60673386 +Pt 2.8224148 6.53587472 12.58197615 +Pt 5.66000287 6.5540445 12.56431838 +Pt 8.48722904 6.5105503 12.62271047 +Pt -0.01040677 -0.02526675 14.91345116 +Pt 2.8111741 -0.02577184 14.91893746 +Pt 5.64560302 -0.0429667 14.91412137 +Pt 1.42269162 2.42057962 14.8960382 +Pt 4.22318222 2.43915496 15.04228068 +Pt 7.12891254 2.41540655 14.97998177 +Pt 2.79552858 4.90617966 14.90782893 +Pt 5.62600334 4.93737058 14.84102506 +Pt 8.4491032 4.87790482 15.13747387 +O 8.15060324 5.04246662 17.98876542 +C 7.25331773 2.99913486 16.96061053 +C 7.89981488 4.29251805 17.08120479 +H 7.75752589 2.25423991 17.58756824 +N 4.59451274 2.64195492 17.09025386 +H 4.38690335 1.76439982 17.5695209 +H 3.98896131 3.3571812 17.49476831 +H 5.90718625 2.93280909 17.17168131 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 368, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.81617e-08,'m^2/(molecule*s)'), n=0.478412, Ea=(98.5833,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.039, dn = +|- 0.00492958, dEa = +|- 0.0310464 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00540747 1.65120544 12.64125107 +Pt 2.84782602 1.60666109 12.62067678 +Pt 5.69631054 1.6517507 12.6316087 +Pt 1.42751018 4.08560932 12.58606725 +Pt 4.2666393 4.08671131 12.59228716 +Pt 7.09367594 4.07875006 12.62329367 +Pt 2.84639557 6.54319219 12.59045542 +Pt 5.68346579 6.54926727 12.60402228 +Pt 8.50182793 6.5512211 12.60695344 +Pt 0.01747382 0.01863364 14.91505662 +Pt 2.87044653 0.04398079 15.1337633 +Pt 5.71582839 0.03047896 14.91123066 +Pt 1.46874312 2.46047498 14.91939198 +Pt 4.2599434 2.46031572 14.92399816 +Pt 7.12591573 2.4456904 15.16198024 +Pt 2.85940562 4.91490543 14.90884896 +Pt 5.63034881 4.90137261 14.93485453 +Pt 8.5867013 4.91563315 14.92942322 +N 7.07612904 5.22232969 17.41831435 +C 7.04056625 5.64903282 16.17780173 +H 7.7177039 5.65397652 18.08167569 +H 7.0907095 3.94911566 17.38128521 +O 6.17907234 1.92578967 17.90712123 +C 7.1688358 2.54615064 17.20513029 +H 8.1235421 2.24999509 17.6553569 +H 5.32096912 2.11556013 17.48020259 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 369, +label = "CN[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40267e-14,'m^2/(molecule*s)'), n=1.55697, Ea=(24.8618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01405, dn = +|- 0.00179744, dEa = +|- 0.0113203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00859723 1.58399057 12.61349962 +Pt 2.83745488 1.62248884 12.57250505 +Pt 5.6614843 1.62884455 12.57055944 +Pt 1.44062386 4.06717782 12.58683313 +Pt 4.24934132 4.09855007 12.69892866 +Pt 7.05984471 4.06952333 12.59595786 +Pt 2.84191994 6.52206263 12.60976208 +Pt 5.64741813 6.51516286 12.64902725 +Pt 8.48950037 6.52017314 12.56632079 +Pt -0.00375614 -0.03174247 15.07091901 +Pt 2.85187046 -0.02077355 14.88392025 +Pt 5.64808338 -0.02063804 14.85723599 +Pt 1.42893476 2.40073977 14.9094707 +Pt 4.25776688 2.37889948 14.91268992 +Pt 7.1072309 2.39729347 14.89111046 +Pt 2.84980947 4.84500206 14.99543435 +Pt 5.74267471 4.82566262 15.05806006 +Pt 8.52193281 4.85839307 14.8607714 +N 5.93642108 5.09467746 17.10841998 +C 5.71375296 3.94399672 17.99749362 +H 5.76071499 4.28904011 19.03889269 +H 4.72866745 3.51774726 17.81194555 +H 6.46727093 3.16044406 17.85875758 +H 6.87889516 5.45552544 17.26414697 +O -1.72671769 -2.17799784 17.12637853 +C -0.20109726 -0.30491573 17.11745181 +C -1.23630152 -1.12295063 17.64444389 +H -0.02796916 0.60821882 17.68690262 +H 0.75188986 -1.15632 17.25865209 +H -1.55588685 -0.94248515 18.68317148 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 370, +label = "NN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7438e-14,'m^2/(molecule*s)'), n=1.32707, Ea=(13.9845,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04789, dn = +|- 0.00602637, dEa = +|- 0.0379539 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} {11,vdW} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02026263 1.64747709 12.62075916 +Pt 2.84993887 1.64496943 12.62034643 +Pt 5.66117422 1.65042209 12.65404161 +Pt 1.41454256 4.08639193 12.59366662 +Pt 4.24603707 4.0739772 12.62262171 +Pt 7.07723769 4.07889252 12.61474479 +Pt 2.83154384 6.53966034 12.57948289 +Pt 5.66392349 6.54658536 12.56825792 +Pt 8.49211263 6.54114012 12.57910352 +Pt 0.00761128 -0.01724795 14.90908644 +Pt 2.82208093 -0.01667399 14.91819152 +Pt 5.66284296 -0.0281714 14.90025714 +Pt 1.41553644 2.44939543 14.91097305 +Pt 4.21331095 2.44645401 15.04056906 +Pt 7.10741031 2.45339585 15.03217639 +Pt 2.82267348 4.92084591 14.9139205 +Pt 5.6658467 4.93477713 14.89289727 +Pt 8.50268252 4.92154474 14.91412504 +N 7.59469901 1.53570766 17.91449835 +N 6.94933566 2.52933184 17.13372893 +H 8.59100332 1.5150214 17.69125965 +H 7.2091646 0.63158997 17.64448429 +H 7.34536022 3.42719478 17.41241074 +N 4.37894118 2.47457328 17.12378868 +H 3.92156214 1.644954 17.49885048 +H 3.868273 3.28120935 17.48016597 +H 5.72796713 2.51101954 17.27977715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 371, +label = "CC(C)[Pt] + vacantX <=> [Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14868e-13,'m^2/(molecule*s)'), n=1.87886, Ea=(84.6309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05763, dn = +|- 0.00721876, dEa = +|- 0.0454636 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,D} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01371776 1.63724894 12.625843 +Pt 2.84125661 1.62739713 12.57391937 +Pt 5.68042041 1.64436794 12.620629 +Pt 1.4179782 4.09269881 12.57795487 +Pt 4.25091096 4.08600351 12.59701705 +Pt 7.07434916 4.05096778 12.65229438 +Pt 2.84594974 6.54378092 12.60331046 +Pt 5.63733153 6.54441567 12.63535307 +Pt 8.47621875 6.52538911 12.5634055 +Pt 0.01309984 -0.00820257 15.04454865 +Pt 2.838085 -0.0019868 14.92508166 +Pt 5.62087426 -0.02914376 14.84815178 +Pt 1.45665939 2.46704633 14.85390813 +Pt 4.23902529 2.45087626 14.91071879 +Pt 7.07732298 2.47248766 15.17433037 +Pt 2.83525892 4.90208093 14.91651946 +Pt 5.67010484 4.89889337 14.94202823 +Pt 8.49966308 4.91615335 14.91854255 +C 8.44117347 2.55055362 17.88348806 +C 6.24481587 1.32460021 17.86220038 +C 7.3632175 1.91665304 17.04551348 +H 8.03234761 3.49096797 18.28008815 +H 9.34613003 2.792978 17.32673509 +H 8.69892356 1.91236011 18.73559831 +H 6.63864893 0.7977131 18.73749215 +H 5.62787985 2.15943804 18.22176277 +H 5.5919347 0.65581581 17.30030139 +H 8.15767218 0.50258728 16.57688989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 372, +label = "OCC[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35665e-13,'m^2/(molecule*s)'), n=1.84635, Ea=(118.023,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03355, dn = +|- 0.0042517, dEa = +|- 0.0267771 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01921713 1.61295539 12.58974321 +Pt 2.84394977 1.61659751 12.59065124 +Pt 5.68268307 1.62272458 12.59378083 +Pt 1.42970133 4.1125637 12.54919655 +Pt 4.2756116 4.07757095 12.60988954 +Pt 7.08589692 4.08024729 12.61386664 +Pt 2.87089147 6.55193306 12.63575016 +Pt 5.67514179 6.51465558 12.62223639 +Pt 8.48152241 6.56301741 12.65788333 +Pt 0.05498556 -0.0258884 15.034836 +Pt 2.8782937 -0.0688561 15.01748997 +Pt 5.71638742 -0.03631949 14.94496768 +Pt 1.44794687 2.50223862 14.84550279 +Pt 4.26388427 2.37845433 14.89930374 +Pt 7.13647582 2.38430708 14.9107191 +Pt 2.85855607 4.87695723 14.90630436 +Pt 5.69983565 4.74095013 15.00547587 +Pt 8.55293666 4.86770354 14.91920709 +O 4.40510237 3.9222624 19.40342101 +C 4.36436936 4.70559935 18.19829564 +C 5.69125261 4.6550935 17.44230056 +H 4.12584011 5.71756205 18.53736392 +H 3.54667794 4.37802339 17.54097402 +H 6.54706312 4.95448941 18.06351414 +H 5.89780894 3.61937894 17.15399476 +H 4.56500374 2.99954839 19.15814137 +N 1.62898073 0.74058127 17.60120879 +N 1.52731293 -0.1386781 16.57394385 +H 0.97475678 0.56606247 18.35981125 +H 1.71818241 1.72248523 17.33183047 +H 1.46955169 -1.47614792 16.85860495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 373, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.62067e-10,'m^2/(molecule*s)'), n=1.80225, Ea=(296.902,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12783, dn = +|- 0.0154985, dEa = +|- 0.0976092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01628542 1.60221826 12.68242657 +Pt 2.84572476 1.63320058 12.61041749 +Pt 5.66602894 1.62871821 12.62331672 +Pt 1.41351407 4.06542292 12.57061281 +Pt 4.24750728 4.06850237 12.5884385 +Pt 7.09318671 4.05089956 12.58258869 +Pt 2.84866337 6.54046222 12.63654117 +Pt 5.64975579 6.541892 12.63821648 +Pt 8.49727437 6.52668985 12.57533405 +Pt -0.01040607 -0.05171339 15.14287769 +Pt 2.8568898 -0.01346785 14.9026014 +Pt 5.63499296 -0.0486459 14.91344108 +Pt 1.42334536 2.44185774 14.92199311 +Pt 4.21297862 2.42327368 15.0577927 +Pt 7.09421475 2.42320991 15.07939236 +Pt 2.79203696 4.86629147 14.87733806 +Pt 5.7198929 4.88551929 14.88065474 +Pt 8.52821138 4.88976096 14.90785202 +C 5.63070241 3.47820158 17.60640737 +C 4.8047739 5.50084271 17.82779985 +C 5.60394239 3.31563058 16.20473884 +H 4.93684367 2.88967141 18.20312131 +H 6.58683611 3.700454 18.07346657 +H 5.73373442 5.8008338 17.38588544 +H 3.96953426 5.11876559 17.2701226 +H 4.68013371 5.64016238 18.89618072 +O -0.04675081 -0.05120602 17.0602785 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 374, +label = "CC[Pt] + O=C=C[Pt] <=> CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.82849e-12,'m^2/(molecule*s)'), n=0.660669, Ea=(107.61,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01819, dn = +|- 0.0023222, dEa = +|- 0.0146252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00060147 1.62675581 12.61543292 +Pt 2.82479079 1.63259199 12.59598664 +Pt 5.66639999 1.64457067 12.5889261 +Pt 1.41137868 4.10326174 12.57232412 +Pt 4.26297772 4.11431777 12.61296749 +Pt 7.05981356 4.11058822 12.63471724 +Pt 2.86025109 6.57083866 12.63606059 +Pt 5.67350894 6.53411586 12.64939226 +Pt 8.48024402 6.56245788 12.62322435 +Pt -0.00129402 0.01957188 15.05272499 +Pt 2.87608796 0.05131299 15.0560997 +Pt 5.65857427 0.02258195 14.92859536 +Pt 1.41226979 2.51492568 14.9140575 +Pt 4.25467074 2.48005586 14.87153786 +Pt 7.08105941 2.47603592 14.91149683 +Pt 2.8010922 4.92354364 14.90051404 +Pt 5.65088661 4.88801539 15.12848938 +Pt 8.50383536 4.9324458 14.9224048 +C 4.61650041 4.23288699 17.98963453 +C 5.58009559 5.01601154 17.13989603 +H 3.58036889 4.33819312 17.66036672 +H 4.69597878 4.54042714 19.03847139 +H 4.86742929 3.1670318 17.93363014 +H 6.58112013 5.11797903 17.5704692 +H 5.17083038 6.22327242 17.22315046 +O 2.85215051 0.9322155 17.83507428 +C 0.73749994 0.18628384 16.89238415 +C 2.19489121 0.52962058 16.90060015 +H 0.12841827 0.55746347 17.72370744 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 375, +label = "CC(C)[Pt] + OC=[Pt] <=> CC(C)=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5289e-12,'m^2/(molecule*s)'), n=1.32868, Ea=(42.434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01311, dn = +|- 0.0016776, dEa = +|- 0.0105655 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03464805 1.6277283 12.66290828 +Pt 2.81679586 1.63026808 12.57391274 +Pt 5.67288445 1.6414889 12.63583388 +Pt 1.40270543 4.08411991 12.5762374 +Pt 4.23617991 4.08604173 12.58689168 +Pt 7.06494998 4.05306115 12.63511974 +Pt 2.83935103 6.547511 12.62965226 +Pt 5.63078344 6.54823773 12.62398353 +Pt 8.48073273 6.53659525 12.56765283 +Pt -0.00606056 -0.01735984 15.12027272 +Pt 2.82267042 -0.0077619 14.91044094 +Pt 5.61713015 -0.02359068 14.89645587 +Pt 1.40115442 2.44784159 14.88732797 +Pt 4.19920416 2.44759013 14.88870875 +Pt 7.04006606 2.45560811 15.19992644 +Pt 2.79571621 4.88670184 14.91115582 +Pt 5.63706122 4.90235531 14.90650651 +Pt 8.47495696 4.91285052 14.89533171 +C 8.00328633 3.239862 17.96896372 +C 5.82998284 1.92193294 17.93873308 +C 7.05409155 2.36930266 17.183372 +H 7.58618855 4.25615858 17.98095621 +H 8.99289196 3.30726311 17.51441362 +H 8.0905814 2.89480621 19.00515869 +H 5.32769828 1.07544943 17.46539845 +H 6.07474113 1.66985338 18.97642249 +H 5.11776442 2.758458 17.94302965 +H 7.80149568 1.0637425 17.27527945 +O -0.60141544 -0.95897384 17.86831051 +C -0.03739136 0.07375768 17.15427773 +H 0.91742236 0.34404511 17.61577718 +H -1.26515875 -1.40739511 17.30454541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 376, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31615e-07,'m^2/(molecule*s)'), n=0.307378, Ea=(86.5267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03948, dn = +|- 0.00498918, dEa = +|- 0.0314217 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02022119 1.64702224 12.64269512 +Pt 2.86135359 1.58013748 12.6092045 +Pt 5.71639566 1.63985183 12.59878387 +Pt 1.47115266 4.08253387 12.56012631 +Pt 4.28567353 4.08764772 12.59411938 +Pt 7.12627933 4.08148019 12.61972718 +Pt 2.83747649 6.55216122 12.62033351 +Pt 5.71980444 6.49210136 12.65442107 +Pt 8.52019962 6.55858379 12.65318828 +Pt 0.1349816 -0.04463236 14.89924411 +Pt 2.9149761 -0.03493769 15.11740359 +Pt 5.85837633 0.0173533 15.06768491 +Pt 1.58069658 2.48345306 14.89545529 +Pt 4.29614646 2.47666276 14.87730864 +Pt 7.40664347 2.45702703 15.08254226 +Pt 2.95548993 4.92735251 14.92676343 +Pt 5.7472712 4.83612981 15.06695343 +Pt 8.70021253 4.94000944 14.8676564 +C 6.31655649 2.52116899 17.04044489 +C 6.51285161 3.87456602 16.65281326 +C 5.50232574 1.66406833 16.2182489 +H 6.79435047 2.13279233 17.93955499 +H 7.12530561 4.48296068 17.31747822 +O 3.79452005 0.30834954 17.76357916 +N 2.82126114 -0.08081107 17.03371077 +H 4.59658902 0.75032152 17.15841411 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 377, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.78987e-05,'m^2/(molecule*s)'), n=-0.148221, Ea=(142.606,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03847, dn = +|- 0.00486338, dEa = +|- 0.0306295 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00167893 1.61191461 12.58838927 +Pt 2.83011964 1.6106998 12.58921172 +Pt 5.6613264 1.61733818 12.59421428 +Pt 1.41456394 4.1082169 12.54872409 +Pt 4.25669569 4.07502934 12.61076606 +Pt 7.06813282 4.07486407 12.6082795 +Pt 2.85464454 6.55525308 12.64898332 +Pt 5.6588126 6.51305735 12.623986 +Pt 8.46473006 6.55361408 12.65084389 +Pt -0.01341125 -0.04508762 15.03385419 +Pt 2.82618292 -0.05551142 15.03199922 +Pt 5.65645724 -0.04547684 14.94543931 +Pt 1.41356177 2.49988699 14.83217897 +Pt 4.22633331 2.37621328 14.90856227 +Pt 7.09252318 2.37804924 14.90829503 +Pt 2.8158054 4.86604198 14.91356907 +Pt 5.65957391 4.73143742 14.9917876 +Pt 8.50334852 4.86538485 14.91896899 +O 4.60594114 4.15436874 19.60074101 +C 4.40659791 4.69252026 18.28067316 +C 5.71353044 4.71818644 17.49021685 +H 4.0111289 5.69677743 18.44504552 +H 3.64831029 4.12071061 17.73029914 +H 6.55695317 5.09141235 18.08611079 +H 5.99180144 3.70234043 17.19559766 +H 4.90188093 3.23676572 19.51587395 +N 1.40315303 -0.1082606 16.51749076 +C 1.43509767 0.82231233 17.64782485 +H 1.50954931 1.87224384 17.3384298 +H 0.52361615 0.69878241 18.24265524 +H 2.30201271 0.57948601 18.27446335 +H 1.41358329 -1.4863893 16.83801015 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 378, +label = "OC[Pt] + O=C(O)[Pt] <=> O=C(O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.59067e-16,'m^2/(molecule*s)'), n=1.23279, Ea=(139.639,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02712, dn = +|- 0.00344708, dEa = +|- 0.0217096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02340898 1.64318112 12.59123376 +Pt 2.80990769 1.64996505 12.58157308 +Pt 5.64340816 1.64570735 12.59544765 +Pt 1.38754484 4.09259001 12.57544559 +Pt 4.24619501 4.10921963 12.62804935 +Pt 7.03329115 4.10673634 12.6352234 +Pt 2.80965527 6.55086406 12.58657341 +Pt 5.63660685 6.5257784 12.62401141 +Pt 8.4707623 6.54899062 12.58866654 +Pt -0.06087391 0.03361176 14.90761647 +Pt 2.77468738 0.02619759 14.8917069 +Pt 5.60463946 0.0195196 14.92140957 +Pt 1.35642278 2.47119132 14.92183151 +Pt 4.18103505 2.45200006 14.90436507 +Pt 7.02350915 2.47263739 14.92315793 +Pt 2.74177807 4.91405299 14.88080411 +Pt 5.58073131 4.91484977 15.18302137 +Pt 8.44673013 4.92275315 14.90645356 +O 7.45282169 6.34477102 17.97128458 +C 6.92455241 5.14035382 18.09745804 +H 6.45731448 4.98648271 19.0606676 +H 7.38066255 4.30013257 17.588625 +H 7.94068423 6.42585705 17.11432447 +O 4.62900404 3.77395632 17.69407658 +O 4.38745912 6.04208895 17.59255998 +C 4.98289557 5.03623143 17.21235464 +H 3.83232804 3.89545159 18.24750674 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 379, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84717e-07,'m^2/(molecule*s)'), n=0.354504, Ea=(80.6774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03935, dn = +|- 0.00497286, dEa = +|- 0.031319 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0068391 1.63923765 12.58005487 +Pt 2.84313743 1.64190993 12.59044395 +Pt 5.66890627 1.64503896 12.61604162 +Pt 1.42177737 4.09968313 12.58212942 +Pt 4.25754031 4.10600727 12.60387932 +Pt 7.07794973 4.10615204 12.60273374 +Pt 2.81406726 6.56513104 12.64287983 +Pt 5.6690176 6.51493612 12.6158414 +Pt 8.52157046 6.56570075 12.64179763 +Pt 0.04077493 0.01524419 14.90930813 +Pt 2.81344641 0.01740092 14.9119056 +Pt 5.67218772 -0.0095489 15.07877385 +Pt 1.43200335 2.47494793 14.9007725 +Pt 4.2137331 2.47128437 14.94592745 +Pt 7.15542229 2.47428789 14.92468789 +Pt 2.82918939 4.92160638 14.90768665 +Pt 5.68308945 4.96568998 15.13861205 +Pt 8.52393258 4.92365119 14.90774348 +N 5.70750044 2.77359792 17.39749933 +C 5.64250934 3.25846457 16.17958966 +H 6.0621858 3.31873516 18.1756568 +H 5.67902777 1.62425223 17.37970733 +O 5.66011821 0.2645607 16.97015402 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 380, +label = "OC[Pt] + N[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.86886e-13,'m^2/(molecule*s)'), n=1.07606, Ea=(206.321,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06042, dn = +|- 0.00755772, dEa = +|- 0.0475984 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02687171 1.61405789 12.60784799 +Pt 2.80548217 1.62635099 12.58957057 +Pt 5.63337321 1.62777008 12.60203437 +Pt 1.38541569 4.07765564 12.56835394 +Pt 4.238767 4.08600541 12.63595449 +Pt 7.03588247 4.08759388 12.62303014 +Pt 2.81542062 6.54128671 12.61696879 +Pt 5.63546224 6.51791 12.64614409 +Pt 8.46605845 6.53181626 12.58844853 +Pt -0.09711486 -0.00458763 14.95757317 +Pt 2.80070635 0.00218848 14.95774901 +Pt 5.57390652 -0.01524144 14.9341341 +Pt 1.37210513 2.45143071 14.92025675 +Pt 4.17284022 2.41478522 14.93362849 +Pt 7.02413257 2.43846422 14.92313099 +Pt 2.74107354 4.86254053 14.9036849 +Pt 5.61327125 4.85314588 15.08260915 +Pt 8.46010104 4.88975311 14.91205017 +O 5.61585495 6.63194772 17.59388455 +C 5.65061451 4.92033892 17.04396556 +H 4.77917396 4.57766853 17.60122117 +H 6.59329269 4.71155607 17.54797894 +H 6.28383072 7.00306099 16.84845592 +N 8.58640417 -0.09324891 17.12952545 +H 7.86101559 -0.65015556 17.58501622 +H 8.61337574 0.83547765 17.55619429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 381, +label = "O=CC=[Pt] + C[Pt] <=> C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.99831e-15,'m^2/(molecule*s)'), n=2.51561, Ea=(110.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01189, dn = +|- 0.00152282, dEa = +|- 0.00959069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00201273 1.63334523 12.57822844 +Pt 2.8309163 1.64065194 12.56854133 +Pt 5.6620244 1.63509102 12.57874524 +Pt 1.38947642 4.09858676 12.62917354 +Pt 4.26999605 4.10103756 12.6273104 +Pt 7.0749913 4.10689978 12.66297781 +Pt 2.83142722 6.53618971 12.58873354 +Pt 5.66466144 6.52032298 12.62560206 +Pt 8.4936097 6.52233345 12.62165369 +Pt -0.00236236 0.00460319 14.90615254 +Pt 2.8387801 0.03333396 14.89288615 +Pt 5.67178895 0.00735423 14.90551148 +Pt 1.42691894 2.43199359 14.91301561 +Pt 4.24107246 2.43403439 14.90735781 +Pt 7.08563034 2.41484927 14.88973935 +Pt 2.82987737 4.8940458 14.90339427 +Pt 5.67677607 4.88965566 15.11288388 +Pt 8.50090486 4.8967712 15.11202857 +O 4.24724812 5.78473591 18.58505948 +C 5.22126001 5.98060289 17.87602573 +C 5.79837462 4.8389648 17.09838406 +H 5.68439099 6.97678161 17.75489052 +H 5.62120778 3.86094649 17.55376733 +C 8.37721232 4.91952523 17.09435739 +H 8.68397852 5.83474574 17.60420513 +H 8.64102962 3.99862475 17.61692155 +H 7.11548396 4.95399076 17.29543403 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 382, +label = "CC(C)[Pt] + O=CC#[Pt] <=> CC(C)=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11356e-16,'m^2/(molecule*s)'), n=1.56169, Ea=(210.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01799, dn = +|- 0.00229709, dEa = +|- 0.014467 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 C u0 p0 c0 {12,D} {14,S} {15,S} +14 *1 C u0 p0 c0 {13,S} {16,T} +15 H u0 p0 c0 {13,S} +16 *2 X u0 p0 c0 {14,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02586414 1.62565324 12.65293176 +Pt 2.8204834 1.63072056 12.57447357 +Pt 5.67270255 1.64110085 12.62805496 +Pt 1.407274 4.08560795 12.57294227 +Pt 4.23727611 4.08606983 12.58355993 +Pt 7.06892863 4.05424245 12.61910165 +Pt 2.8398877 6.54961457 12.63408903 +Pt 5.6301139 6.54874544 12.62159965 +Pt 8.48116773 6.53469353 12.56863618 +Pt -0.03918298 -0.03123282 15.06745981 +Pt 2.82756044 -0.01325453 14.90323333 +Pt 5.59610301 -0.01944754 14.89874694 +Pt 1.39248537 2.45976296 14.88497272 +Pt 4.20307163 2.44133725 14.89221425 +Pt 7.02557442 2.45365263 15.18353172 +Pt 2.78491102 4.86415259 14.90643663 +Pt 5.65529691 4.86621249 14.89315566 +Pt 8.46581709 4.89720023 14.89639738 +C 7.88835459 3.35981467 17.96930667 +C 5.77598733 1.95314122 17.92972254 +C 7.09961682 2.27088497 17.26211161 +H 7.95995792 3.12028164 19.03749488 +H 7.36933528 4.31959168 17.87246801 +H 8.89847773 3.47763441 17.57362556 +H 5.29095188 1.06963914 17.51112367 +H 5.94350141 1.77206691 18.99743918 +H 5.09204024 2.8026301 17.82462541 +H 7.78787576 1.30214949 17.32817506 +O -0.99434737 -0.69079845 19.03183784 +C -0.31088194 -0.89105701 18.02995534 +C -0.03008757 0.00151176 16.93159529 +H 0.27675048 -1.82868889 17.88592148 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 383, +label = "OCC#[Pt] + vacantX <=> OC[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.39103e-12,'m^2/(molecule*s)'), n=1.3157, Ea=(173.858,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05073, dn = +|- 0.00637549, dEa = +|- 0.0401527 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01604891 1.62687344 12.62296168 +Pt 2.83095814 1.62555387 12.56416009 +Pt 5.6722789 1.62881287 12.62185475 +Pt 1.403131 4.08514916 12.613527 +Pt 4.25773698 4.08482024 12.61831177 +Pt 7.07522437 4.07699982 12.61258889 +Pt 2.83069939 6.52839525 12.59793341 +Pt 5.65931244 6.52015522 12.60986789 +Pt 8.48961388 6.51934742 12.6056067 +Pt 0.0008208 -0.03551669 14.94189383 +Pt 2.82466385 0.00953837 14.91107617 +Pt 5.64969621 -0.03937056 14.92280394 +Pt 1.45045365 2.40766103 14.90301121 +Pt 4.20318326 2.40747464 14.91601034 +Pt 7.06682145 2.34508954 15.05871458 +Pt 2.82637391 4.87807952 14.93115536 +Pt 5.59338381 4.90892857 15.04952223 +Pt 8.55212628 4.90676057 15.03514612 +O 8.44637962 2.37840747 18.00521787 +C 7.16810426 2.52528244 17.64352223 +C 7.07858345 4.08656802 15.96216307 +H 6.56623527 1.63620636 17.47765201 +H 6.68381421 3.35405697 18.14069463 +H 8.83323394 1.59325929 17.57138934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 384, +label = "OC[Pt] + NC=[Pt] <=> OC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.93516e-20,'m^2/(molecule*s)'), n=2.64885, Ea=(62.1289,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01566, dn = +|- 0.00200254, dEa = +|- 0.012612 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -3.433e-05 1.60482283 12.62649268 +Pt 2.82847128 1.62978324 12.58177521 +Pt 5.66200538 1.63155564 12.59443932 +Pt 1.41297134 4.07923698 12.57245809 +Pt 4.26135347 4.09207583 12.63040135 +Pt 7.06043907 4.09133644 12.6294633 +Pt 2.84729183 6.54263779 12.63054401 +Pt 5.65039815 6.52224844 12.64988988 +Pt 8.49342635 6.53146093 12.58144217 +Pt -0.02438386 0.01007359 15.11345012 +Pt 2.82806526 -0.00910304 14.89333725 +Pt 5.63325284 -0.01365735 14.91129207 +Pt 1.41045017 2.45407398 14.91532663 +Pt 4.22344444 2.41824742 14.91495299 +Pt 7.07634898 2.43491767 14.91437802 +Pt 2.79371462 4.87694872 14.9042948 +Pt 5.64349397 4.86343384 15.09696635 +Pt 8.50085225 4.89543681 14.92256467 +O 6.70255011 4.95775851 17.83390195 +C 5.58027239 4.92388961 17.08472245 +H 4.78805225 4.38942291 17.61870808 +H 4.9319247 6.16041364 17.1879664 +H 7.45703902 5.21820489 17.25898213 +N -1.05163652 -0.10118238 17.92069945 +C 0.08754731 -0.08797274 17.16057897 +H -1.1123546 0.46555899 18.7522197 +H -1.91845925 -0.43749103 17.52615267 +H 0.85913853 0.55425984 17.59246962 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 385, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72044e-08,'m^2/(molecule*s)'), n=0.605042, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01387, dn = +|- 0.0017747, dEa = +|- 0.011177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00567408 1.60203243 12.69546477 +Pt 2.84094229 1.6496999 12.65027655 +Pt 5.64733228 1.62647129 12.63985871 +Pt 1.3952763 4.11989846 12.79407478 +Pt 4.15413319 4.05370678 12.53605752 +Pt 7.14130575 4.03307728 12.5399958 +Pt 2.8301047 6.52606028 12.65386772 +Pt 5.66075262 6.58471396 12.56276824 +Pt 8.4919027 6.50293193 12.63135104 +Pt 0.01530392 -0.08240529 15.16021939 +Pt 2.81137538 -0.01432607 14.91729423 +Pt 5.58442662 -0.07175147 14.91711485 +Pt 1.41344121 2.41133259 14.98933564 +Pt 4.19308765 2.40544053 15.22342712 +Pt 7.09793634 2.3097672 15.07741068 +Pt 2.79521891 4.88584288 15.25022999 +Pt 5.62576463 4.80313008 14.5858104 +Pt 8.39948696 4.81966559 15.29516215 +C 6.07210127 4.29507189 17.19014972 +C 7.35128307 4.95431136 16.94810968 +C 5.72938885 3.37468436 16.05653455 +H 5.90294204 3.94587109 18.21857023 +H 7.75695474 5.56682425 17.75603436 +C 3.29040395 6.36320572 17.95500984 +C 3.80912024 5.95552301 16.60421671 +H 4.02104501 6.99714343 18.47091676 +H 2.35738807 6.92990844 17.85753945 +H 3.09713822 5.47985156 18.57442121 +H 5.09332598 5.16837093 17.04488707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 386, +label = "CC(C)=[Pt] + O=CC[Pt] <=> CC(C)[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83989e-13,'m^2/(molecule*s)'), n=1.51265, Ea=(33.1402,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01978, dn = +|- 0.00252369, dEa = +|- 0.0158942 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {7,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02818879 1.61143285 12.56511308 +Pt 2.85121896 1.61982213 12.58633969 +Pt 5.67866304 1.63250555 12.59527141 +Pt 1.43157864 4.07989653 12.57843096 +Pt 4.27256113 4.08790164 12.63073217 +Pt 7.08337362 4.11039435 12.6138159 +Pt 2.82220631 6.5507386 12.63402468 +Pt 5.67976012 6.48992722 12.64581371 +Pt 8.53669721 6.55450913 12.63617039 +Pt 0.04837816 -0.01646623 14.91008526 +Pt 2.84581549 -0.02851017 14.91678777 +Pt 5.70539373 0.06003426 15.13690116 +Pt 1.45398822 2.4393759 14.90390312 +Pt 4.25659395 2.41235654 14.93104053 +Pt 7.16594308 2.46236877 14.8295575 +Pt 2.84540882 4.89699058 14.89286284 +Pt 5.6836573 4.83901035 15.24415671 +Pt 8.54797554 4.90893259 14.902625 +C 6.89731199 4.52664361 18.0031041 +C 4.39740486 4.93050152 17.98433277 +C 5.61483157 4.5000646 17.20815314 +H 7.20288437 5.57754337 18.10033637 +H 7.71456788 3.9885552 17.52312922 +H 6.73658583 4.13468472 19.01386774 +H 4.40034313 4.49860893 18.99114065 +H 3.45838558 4.67219744 17.4906949 +H 4.43582266 6.02299693 18.08140968 +O 3.74436794 1.88737672 18.00798805 +C 5.71893089 0.74810636 17.13107869 +C 4.77189439 1.8913665 17.36086429 +H 6.74637453 1.05498043 17.33748411 +H 5.41050689 -0.09558397 17.75387577 +H 5.30687719 3.0199305 17.19650557 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 387, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37973e-17,'m^2/(molecule*s)'), n=1.70889, Ea=(40.8309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0297, dn = +|- 0.00377023, dEa = +|- 0.0237448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0062785 1.62746792 12.61491295 +Pt 2.83388162 1.64344619 12.574646 +Pt 5.67187118 1.64955469 12.58376727 +Pt 1.41722415 4.09738184 12.57091359 +Pt 4.26412967 4.10836608 12.6160263 +Pt 7.06133611 4.11663579 12.633395 +Pt 2.85086891 6.55802228 12.60945768 +Pt 5.66096733 6.52737337 12.64989091 +Pt 8.50111778 6.54654402 12.57636011 +Pt 0.00646019 0.08416107 14.97340187 +Pt 2.87668711 0.0364032 14.88726123 +Pt 5.66703436 0.03114315 14.89962698 +Pt 1.45367669 2.50852259 14.90819537 +Pt 4.25810232 2.46693433 14.89109541 +Pt 7.0977837 2.4962152 14.90671963 +Pt 2.83725816 4.923149 14.8909655 +Pt 5.71730067 4.89203319 15.13498169 +Pt 8.54166857 4.93779604 14.92019766 +C 4.93090625 3.98322872 17.98958015 +C 5.71544784 4.95233473 17.14755245 +H 3.88753943 3.89317865 17.68281609 +H 4.96167151 4.30555336 19.04010956 +H 5.37993181 2.97955476 17.95565469 +H 6.72246316 5.12722313 17.54075548 +H 5.07327327 6.20161314 17.17687492 +O 0.32692766 -0.08133745 17.12169532 +C -0.71166446 0.15350961 18.08916064 +H -1.58535326 -0.479003 17.90383939 +H -0.30253082 -0.04536882 19.08433456 +H -1.00207355 1.20463926 18.02336344 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 388, +label = "[Pt]CCC#[Pt] + NN[Pt] <=> [Pt]=CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20166e-13,'m^2/(molecule*s)'), n=1.43065, Ea=(93.9197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0189, dn = +|- 0.00241287, dEa = +|- 0.0151962 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02047053 1.66009163 12.58787966 +Pt 2.84225992 1.65381136 12.60784606 +Pt 5.64987571 1.64838307 12.60454273 +Pt 1.42949508 4.10230295 12.6217404 +Pt 4.24483732 4.10328742 12.68740485 +Pt 7.03254632 4.08669558 12.65045425 +Pt 2.82504935 6.53484007 12.5969767 +Pt 5.65843606 6.51692347 12.61806997 +Pt 8.48037668 6.53479564 12.57692558 +Pt 0.00621847 0.01458819 14.8709714 +Pt 2.82699294 0.01818137 14.90651194 +Pt 5.62596153 -0.01964517 14.87950647 +Pt 1.39637804 2.42344489 14.91716765 +Pt 4.18596321 2.4110565 15.05265609 +Pt 7.13840329 2.37061072 15.04540244 +Pt 2.74211275 4.90707235 15.00723753 +Pt 5.68172055 4.97799053 15.21058771 +Pt 8.46265634 4.9048852 14.89275323 +C 5.71432588 3.53921476 17.58550383 +C 5.53299991 5.01092454 17.25320602 +C 5.68290033 3.07448998 16.15056146 +H 4.90885016 3.09727768 18.18976547 +H 6.66767927 3.30051273 18.07622126 +H 6.13859185 5.73788203 17.79703001 +H 3.9795912 5.14665532 17.31072999 +N 2.12933743 4.30353311 18.01541969 +N 2.84643565 5.15953306 17.12739738 +H 1.14821671 4.58256362 18.00923414 +H 2.17071896 3.36270876 17.62415074 +H 2.55425107 6.11777064 17.33522816 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 389, +label = "O=CC[Pt] + OC=[Pt] <=> O=CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.24722e-11,'m^2/(molecule*s)'), n=0.33524, Ea=(78.2519,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01462, dn = +|- 0.00186985, dEa = +|- 0.0117762 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01020875 1.61729802 12.621886 +Pt 2.83664635 1.64035157 12.57851087 +Pt 5.66999485 1.64135418 12.58947535 +Pt 1.41781624 4.09229704 12.56943512 +Pt 4.26423205 4.10358158 12.61889775 +Pt 7.05796163 4.10735798 12.63199476 +Pt 2.8528604 6.55754456 12.62490386 +Pt 5.65443061 6.52576659 12.66958739 +Pt 8.49905669 6.54393994 12.57905721 +Pt 0.01064677 0.04104865 15.12805506 +Pt 2.86207876 0.03536261 14.89812438 +Pt 5.66203984 0.0175851 14.91306649 +Pt 1.43762951 2.48638202 14.91241389 +Pt 4.24865055 2.4588207 14.90049942 +Pt 7.10464304 2.45790978 14.90089694 +Pt 2.81464413 4.91919555 14.89396003 +Pt 5.68343008 4.93203812 15.112197 +Pt 8.52831128 4.92546439 14.9081419 +O 5.18322462 3.31958345 18.73054969 +C 5.62053273 4.90465356 17.05906848 +C 4.72001851 3.99745208 17.82508915 +H 6.51571043 5.21627927 17.60423199 +H 4.76520014 6.24745563 17.29774251 +H 3.65412858 3.95561941 17.53148861 +O -1.02919116 0.21569993 17.90746576 +C 0.11141591 0.00213572 17.18294595 +H 0.90197764 0.64105446 17.58436364 +H -1.79127955 -0.19889131 17.46144034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 390, +label = "C[Pt] + [Pt]C=N <=> N=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.13178e-14,'m^2/(molecule*s)'), n=2.02536, Ea=(182.469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06921, dn = +|- 0.0086224, dEa = +|- 0.0543036 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01391138 1.62460003 12.59665048 +Pt 2.80936656 1.63140696 12.5899494 +Pt 5.63958199 1.61122225 12.6215026 +Pt 1.40153803 4.08498371 12.5922581 +Pt 4.24356286 4.08586465 12.61258835 +Pt 7.04258678 4.09170412 12.61100094 +Pt 2.81011644 6.53736795 12.59063608 +Pt 5.6475954 6.52153285 12.62013062 +Pt 8.48738142 6.55067804 12.62061129 +Pt -0.03525493 0.03478711 14.94798193 +Pt 2.77982524 -0.00386144 14.92352652 +Pt 5.55479865 0.03010707 15.03130111 +Pt 1.37890346 2.45297824 14.92265183 +Pt 4.19626695 2.4386119 14.91764782 +Pt 7.05943356 2.4523788 14.91096258 +Pt 2.80894203 4.86403283 14.93224623 +Pt 5.66486032 4.86291531 15.0590792 +Pt 8.46790404 4.8883778 14.90896184 +C 5.47800755 4.91622781 17.47654179 +H 5.74718906 5.80576769 18.04682436 +H 6.39667829 4.36530356 17.24906881 +H 4.81012375 4.240005 18.0111244 +N 2.25234224 6.84636333 16.97930344 +C 3.30475787 6.31796181 16.41632893 +H 4.38577844 5.58143036 16.87864524 +H 1.70668098 6.27658217 17.62659621 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 391, +label = "OC[Pt] + O=CC#[Pt] <=> OC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.44737e-20,'m^2/(molecule*s)'), n=2.70593, Ea=(113.377,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.018, dn = +|- 0.00229845, dEa = +|- 0.0144756 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00324343 1.64868302 12.595439 +Pt 2.83572678 1.64818755 12.59680071 +Pt 5.6653942 1.64498943 12.59682021 +Pt 1.41773405 4.09987444 12.58095466 +Pt 4.26876853 4.10753229 12.63500324 +Pt 7.0620755 4.11027916 12.63447304 +Pt 2.85313307 6.56690934 12.62773363 +Pt 5.66588853 6.54245206 12.62313787 +Pt 8.48004076 6.56475765 12.62721245 +Pt -0.02468577 0.02163464 15.0053747 +Pt 2.87295024 0.0219547 15.00441256 +Pt 5.67053986 0.01011502 14.92926945 +Pt 1.4259692 2.50498484 14.94612287 +Pt 4.25796128 2.45840023 14.92451943 +Pt 7.08202237 2.46140347 14.91549602 +Pt 2.81470251 4.91026791 14.91451977 +Pt 5.6611782 4.87000593 15.10165949 +Pt 8.51729236 4.91170736 14.92781421 +O 6.58326229 4.75653035 17.90926554 +C 5.61257089 5.1988671 17.09087484 +H 4.6445403 5.14682783 17.59766156 +H 5.68594857 6.55775485 16.98598002 +H 7.42198458 4.64228505 17.41703381 +O 4.66445095 9.02034171 18.13934409 +C 5.67136858 8.70295273 17.52753454 +C 5.67044042 7.73612044 16.36463153 +H 6.68089483 9.04265742 17.82862415 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 392, +label = "C=C(C)[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43064e-16,'m^2/(molecule*s)'), n=2.62087, Ea=(33.7458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01756, dn = +|- 0.00224275, dEa = +|- 0.0141248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00185685 1.60389611 12.63688628 +Pt 2.81912389 1.66519053 12.55642386 +Pt 5.6571275 1.63400965 12.58349695 +Pt 1.37169528 4.11333031 12.63375557 +Pt 4.25351767 4.11209365 12.62628601 +Pt 7.0745115 4.08947935 12.61075834 +Pt 2.85187023 6.55356639 12.64808662 +Pt 5.65711463 6.53008899 12.61789659 +Pt 8.5023779 6.52503019 12.59338194 +Pt 0.03022175 -0.02429438 15.09744153 +Pt 2.86276912 0.07128129 14.81661078 +Pt 5.65155128 0.0118461 14.92403797 +Pt 1.41474487 2.48800047 14.91634795 +Pt 4.23066779 2.45729971 14.89938208 +Pt 7.06977233 2.43436549 14.88640517 +Pt 2.78502864 4.89882891 14.9309892 +Pt 5.65923959 4.87372719 15.02802045 +Pt 8.4493907 4.93161802 15.13814118 +C 5.47327576 4.15646831 17.9864934 +C 7.62921515 5.22050368 17.083108 +C 6.16869223 5.00462381 16.9561515 +H 5.8586877 3.12968086 17.92762873 +H 4.39490979 4.10400889 17.82976265 +H 5.68573166 4.52590371 18.99930205 +H 8.11358813 4.5066274 17.76015749 +H 7.91896477 6.2463558 17.33165482 +N -0.62716594 -0.36338588 17.91151776 +N 0.42586579 -0.14209458 17.09645026 +H -0.42168561 -0.78585522 18.80986198 +H -1.52099307 -0.60075666 17.48501221 +H 1.22214613 -0.9659509 17.1966561 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 393, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4324e-07,'m^2/(molecule*s)'), n=0.561138, Ea=(116.809,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02115, dn = +|- 0.0026965, dEa = +|- 0.0169825 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {8,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06384341 1.58847722 12.79920434 +Pt 2.81654938 1.64980256 12.57850529 +Pt 5.67612166 1.64558906 12.63288938 +Pt 1.43200712 4.07359184 12.58439788 +Pt 4.25818934 4.09412536 12.59543814 +Pt 7.11335584 4.05219937 12.58663127 +Pt 2.84258428 6.53717078 12.64811125 +Pt 5.6302291 6.56283983 12.61913291 +Pt 8.50201615 6.55372225 12.56860183 +Pt 0.03911424 0.02460478 15.37123762 +Pt 2.85481751 0.03166803 14.86141037 +Pt 5.70560278 0.01617481 14.92289466 +Pt 1.38944144 2.4542768 14.94013305 +Pt 4.2491666 2.37051217 14.96164554 +Pt 7.05042635 2.52540414 15.34040985 +Pt 2.80656116 4.93472092 15.01269877 +Pt 5.82507656 4.96973809 14.86817348 +Pt 8.59299863 4.94184537 14.8581734 +C 5.02305055 4.21135837 17.22084735 +C 6.40372525 4.00641338 16.68732538 +C 4.24050158 4.04579034 15.98767878 +H 4.68978465 3.80450668 18.18543206 +H 4.84430016 5.50483976 17.38747187 +H 7.22520429 4.35889686 17.31302933 +C 1.41188915 0.15469996 18.07054383 +C -1.0554157 -0.44481932 18.14760887 +C 0.22186731 -0.42103735 17.33716309 +H 1.31015482 1.24727446 18.11725905 +H 2.35957513 -0.05660539 17.56870996 +H 1.45332347 -0.22670197 19.09860832 +H -0.85294435 -0.77543227 19.17453247 +H -1.82410589 -1.08135614 17.70744458 +H -1.46337339 0.5737483 18.19700716 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 394, +label = "O=CC[Pt] + C=C=C=[Pt] <=> O=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.20207e-13,'m^2/(molecule*s)'), n=1.6852, Ea=(171.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03493, dn = +|- 0.00442308, dEa = +|- 0.0278564 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01776477 1.61817315 12.62455399 +Pt 2.81010068 1.6407209 12.57989955 +Pt 5.64534861 1.64424412 12.58889602 +Pt 1.38958816 4.08956135 12.5701338 +Pt 4.23978581 4.10322986 12.62011044 +Pt 7.03403278 4.11087855 12.62948189 +Pt 2.82123507 6.55546796 12.61419398 +Pt 5.62644175 6.5291834 12.66373045 +Pt 8.4721112 6.54602132 12.58080476 +Pt -0.052724 0.04558465 15.07163272 +Pt 2.81267393 0.03569566 14.89961912 +Pt 5.60150811 0.02308463 14.90418949 +Pt 1.38565728 2.49134005 14.91729302 +Pt 4.19787923 2.46118453 14.90465433 +Pt 7.04397075 2.48140021 14.90154277 +Pt 2.75769775 4.91209012 14.88280253 +Pt 5.63202278 4.92717159 15.111648 +Pt 8.47117065 4.92771484 14.91660695 +O 5.15205369 3.40091588 18.75455852 +C 5.54216869 5.01836879 17.0907943 +C 4.67375001 4.08508215 17.85972205 +H 6.47518973 5.27429608 17.60119046 +H 4.84536945 6.22120054 17.25990981 +H 3.60308855 4.03868025 17.58925011 +C -1.2848475 0.95804404 19.10619784 +C -0.68396856 0.39222889 18.0767897 +C -0.10617945 -0.11104529 17.04315172 +H -2.29306954 0.68069044 19.39709744 +H -0.81031746 1.7494206 19.67695038 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 395, +label = "O=CC[Pt] + O[Pt] <=> O=CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1819e-17,'m^2/(molecule*s)'), n=1.64718, Ea=(57.6044,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01613, dn = +|- 0.00206153, dEa = +|- 0.0129834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00907124 1.62781536 12.6198525 +Pt 2.8389214 1.64826422 12.57657799 +Pt 5.6731363 1.6517963 12.5870532 +Pt 1.42027372 4.09882051 12.56779563 +Pt 4.26783413 4.10860879 12.60640883 +Pt 7.07022814 4.11767326 12.62107779 +Pt 2.84817728 6.56107368 12.60214365 +Pt 5.65993012 6.5347268 12.65687944 +Pt 8.50182549 6.55167232 12.57785325 +Pt 0.01252876 0.08769365 14.97920622 +Pt 2.88349764 0.04955492 14.89282932 +Pt 5.67474787 0.03847768 14.90395765 +Pt 1.4606999 2.51451458 14.90886597 +Pt 4.26700702 2.47756542 14.89832283 +Pt 7.10301268 2.5090978 14.90555192 +Pt 2.84173282 4.92807822 14.87834978 +Pt 5.72476305 4.91840282 15.0852293 +Pt 8.54629565 4.94425799 14.9140419 +O 5.23426103 3.54799198 18.9770635 +C 5.66124687 4.94732698 17.11754095 +C 4.90534826 3.92767946 17.85850671 +H 6.63427362 5.14980923 17.57429289 +H 4.929208 6.14082953 17.20907582 +H 3.97617526 3.53771914 17.37992739 +O 0.19850701 -0.11027629 17.10546353 +H -0.67171133 -0.0901537 17.54099473 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 396, +label = "C=CC[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00043e-19,'m^2/(molecule*s)'), n=2.67628, Ea=(232.013,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01859, dn = +|- 0.00237314, dEa = +|- 0.014946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01897536 1.6113464 12.6535752 +Pt 2.82416703 1.61599685 12.57937522 +Pt 5.67217222 1.62087536 12.6240775 +Pt 1.40961971 4.07144223 12.57535949 +Pt 4.24352471 4.06870038 12.58795144 +Pt 7.07571529 4.04114945 12.62127316 +Pt 2.85390835 6.53324104 12.63978349 +Pt 5.63289507 6.5382626 12.63348206 +Pt 8.48524669 6.51731221 12.57019749 +Pt -0.00577645 -0.08921652 15.07802877 +Pt 2.8556103 -0.04089567 14.91538733 +Pt 5.61099635 -0.0573817 14.90104279 +Pt 1.41537525 2.43236539 14.89508677 +Pt 4.2151049 2.40940722 14.90436861 +Pt 7.04546779 2.44292083 15.09883418 +Pt 2.79899769 4.82297275 14.90929323 +Pt 5.67287045 4.84431186 14.89427378 +Pt 8.49205381 4.87733382 14.91983768 +C 5.87873094 2.08295376 17.87915272 +C 7.119388 2.31408246 17.13810806 +C 5.44202477 2.87297477 18.87853701 +H 5.28318632 1.22164115 17.5840741 +H 7.77258807 3.07876706 17.56962298 +H 7.81205748 1.2700034 17.212282 +H 4.50027055 2.67428708 19.37793573 +H 5.9995335 3.74748502 19.19992861 +C -0.09953582 -0.83220869 18.0829595 +C -0.25218004 -0.4023232 19.36059629 +C -0.12089283 -0.01144005 16.93069892 +H 0.10084685 -1.88576191 17.87946929 +H -0.45231251 0.63526869 19.59435802 +H -0.18685856 -1.09801012 20.18768398 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 397, +label = "[Pt]CCC#[Pt] + ON[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.81989e-14,'m^2/(molecule*s)'), n=1.53891, Ea=(68.1145,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01098, dn = +|- 0.00140727, dEa = +|- 0.00886293 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04166526 1.66968203 12.58409436 +Pt 2.8184018 1.67360887 12.60829499 +Pt 5.62856647 1.66733187 12.60209037 +Pt 1.40934898 4.11929626 12.62671037 +Pt 4.22361165 4.11769373 12.68817656 +Pt 7.0182788 4.10397753 12.64403985 +Pt 2.80600507 6.54778682 12.60217604 +Pt 5.63977156 6.53251054 12.6104913 +Pt 8.46458814 6.55471724 12.57544662 +Pt -0.0311365 0.04815012 14.87310485 +Pt 2.78859284 0.05018129 14.89705053 +Pt 5.5877034 0.01205454 14.88182951 +Pt 1.36152353 2.44843684 14.92609939 +Pt 4.15161589 2.43580574 15.05745207 +Pt 7.10162666 2.40406615 15.04174051 +Pt 2.70382305 4.93765093 15.00693549 +Pt 5.65184344 5.01810613 15.19316978 +Pt 8.42514647 4.92918704 14.88863913 +C 5.68839559 3.60268613 17.5729613 +C 5.49657665 5.06832669 17.22967419 +C 5.64739584 3.12306971 16.14240529 +H 4.88984518 3.16923297 18.19046722 +H 6.65038398 3.38712759 18.05618686 +H 6.06224122 5.81211884 17.79163073 +H 3.99092438 5.18357375 17.28783596 +O 2.19194509 4.14470109 17.92121969 +N 2.83365915 5.1361596 17.1078887 +H 2.4339836 6.01955505 17.44336862 +H 2.11645186 3.37793633 17.31424423 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 398, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37332e-10,'m^2/(molecule*s)'), n=0.742799, Ea=(55.7077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05517, dn = +|- 0.00691834, dEa = +|- 0.0435715 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01185314 1.62836226 12.57472594 +Pt 2.83692592 1.64267377 12.61819431 +Pt 5.63018151 1.63902439 12.62028267 +Pt 1.40152462 4.07892514 12.57574708 +Pt 4.24069676 4.0677019 12.62577712 +Pt 7.05489028 4.08307081 12.60039401 +Pt 2.81529407 6.53778594 12.58151978 +Pt 5.64453812 6.51887765 12.59841592 +Pt 8.4807057 6.53434623 12.585834 +Pt -0.05087386 -0.00223822 14.90308117 +Pt 2.79424018 -0.01811675 14.89425029 +Pt 5.62832088 -0.0198718 14.9154271 +Pt 1.35742142 2.43788417 14.90505435 +Pt 4.17316678 2.41403222 15.11237445 +Pt 7.0475458 2.42355885 14.89897008 +Pt 2.77704396 4.90014224 14.88585854 +Pt 5.64197175 4.89995461 14.94797645 +Pt 8.47163321 4.88888982 14.89877899 +O 4.14866827 5.38524177 18.93715046 +O 5.46673341 4.65084856 17.30677221 +O 5.81221124 6.72726084 18.15306224 +C 5.20398582 5.6657973 18.11929176 +H 4.01060283 6.16808111 19.49449653 +N 3.51857566 1.76740209 18.01168353 +C 4.04496792 2.47670849 17.19295789 +H 4.74672666 3.62447653 17.35236324 +H 2.92727829 0.93844771 18.0633046 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 399, +label = "[Pt]=CCC#[Pt] + NC#[Pt] <=> [Pt]CCC#[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60664e-08,'m^2/(molecule*s)'), n=0.597069, Ea=(141.523,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01952, dn = +|- 0.00249097, dEa = +|- 0.0156881 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02543419 1.64713694 12.65692432 +Pt 2.83138615 1.641497 12.57387142 +Pt 5.69968611 1.62732262 12.63437281 +Pt 1.45344816 4.10185143 12.61032783 +Pt 4.26345421 4.10050306 12.59164359 +Pt 7.10472486 4.07698696 12.63169499 +Pt 2.85220014 6.52864709 12.65970574 +Pt 5.65673136 6.56033332 12.60855347 +Pt 8.53190961 6.56139749 12.60699562 +Pt 0.05646837 0.01804689 15.06610993 +Pt 2.87051894 0.02297763 14.90722535 +Pt 5.69662387 -0.03949566 15.07412224 +Pt 1.4442307 2.46055174 14.89807806 +Pt 4.26205146 2.40849681 14.88612957 +Pt 7.10943151 2.5719373 15.23710649 +Pt 2.87610509 4.85875778 15.16201508 +Pt 5.74886231 4.99226819 14.949867 +Pt 8.58577334 4.94092182 14.89213943 +C 5.02499319 3.68332535 17.43844866 +C 6.52600263 3.40179285 17.13581429 +C 4.42368604 3.98786511 16.10001766 +H 4.52217855 2.82389815 17.90030568 +H 4.93588129 4.53999532 18.11956845 +H 7.18107949 4.22344578 17.43489787 +N 7.16664336 0.92956425 17.59535614 +C 7.10114187 0.798078 16.27490818 +H 6.86760843 0.15675832 18.18555712 +H 6.89403728 2.09580924 17.76189255 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 400, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.73254e-17,'m^2/(molecule*s)'), n=1.67313, Ea=(145.473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02533, dn = +|- 0.00322228, dEa = +|- 0.0202939 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00841783 1.62042514 12.59783322 +Pt 2.83784815 1.63584791 12.57768208 +Pt 5.66947808 1.63331287 12.58777454 +Pt 1.41651304 4.08583659 12.57452516 +Pt 4.26730552 4.0962569 12.62298122 +Pt 7.05863979 4.09587375 12.63540773 +Pt 2.84510838 6.54246186 12.60419938 +Pt 5.6604335 6.52141412 12.64112483 +Pt 8.49952869 6.53634796 12.58346152 +Pt -0.00267946 0.01080209 15.01394191 +Pt 2.85136007 0.0221439 14.89373761 +Pt 5.66652628 0.00129564 14.90718131 +Pt 1.4268303 2.45578321 14.90909065 +Pt 4.24847352 2.44667935 14.90192047 +Pt 7.1035072 2.42799972 14.90490324 +Pt 2.81642536 4.89991171 14.89640077 +Pt 5.67616046 4.92863497 15.11231244 +Pt 8.51968461 4.90301635 14.90572857 +O 5.61092714 3.09136253 18.50089777 +C 5.68475209 4.96162205 17.08697389 +C 4.97190863 3.86589013 17.79670747 +H 6.61326555 5.28794588 17.56503773 +H 4.90339461 6.1680828 17.28639065 +H 3.88153791 3.76672721 17.64940497 +O -1.11509014 -0.30193159 18.01070184 +O 0.88847072 0.82542622 17.98336636 +C 0.16492955 -0.07246308 17.62534471 +H -1.43100355 0.48489893 18.50020427 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 401, +label = "CC(C)[Pt] + C[Pt] <=> CC(C)=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.33563e-16,'m^2/(molecule*s)'), n=1.77816, Ea=(153.21,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04314, dn = +|- 0.00544174, dEa = +|- 0.0342719 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01999597 1.64224923 12.64314359 +Pt 2.82800745 1.64358978 12.57558628 +Pt 5.67732806 1.65846716 12.62788872 +Pt 1.4108871 4.0969142 12.57970312 +Pt 4.24311883 4.10121254 12.58897619 +Pt 7.07200232 4.06798227 12.63768011 +Pt 2.83713834 6.5577232 12.61208234 +Pt 5.64893862 6.55485767 12.60516187 +Pt 8.48833957 6.54971611 12.56974796 +Pt -0.01052194 0.01809766 15.01442364 +Pt 2.82804737 0.02560918 14.91280157 +Pt 5.63042387 0.01163222 14.895591 +Pt 1.42300446 2.47833257 14.88558103 +Pt 4.22585395 2.47739838 14.89464759 +Pt 7.06722875 2.48778349 15.17081351 +Pt 2.81612385 4.92280865 14.91153213 +Pt 5.64499071 4.94028023 14.91852357 +Pt 8.48329273 4.94329405 14.89205506 +C 8.09571112 3.2624422 17.94500039 +C 5.8993528 2.02100138 17.95071419 +C 7.18188255 2.31192858 17.20028906 +H 8.19261029 2.94351584 18.99147219 +H 7.65617651 4.26689788 17.94927461 +H 9.08977058 3.33283719 17.50068202 +H 5.32714863 1.20198116 17.51124682 +H 6.12321776 1.77684788 18.99775193 +H 5.2634545 2.91388721 17.95141788 +H 7.8122559 1.19835798 17.12413225 +C -0.00423563 0.03026049 17.66467482 +H 0.74524554 0.62549246 18.17954062 +H -0.87092136 -0.23948901 18.2638471 +H 0.43345059 -0.84582825 17.19187741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 402, +label = "CCO[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08088e-13,'m^2/(molecule*s)'), n=1.39356, Ea=(-40.5731,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02313, dn = +|- 0.00294548, dEa = +|- 0.0185506 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0239272 1.64012339 12.63805172 +Pt 2.81834444 1.66139497 12.56873762 +Pt 5.65448287 1.66281905 12.60968713 +Pt 1.40142265 4.11215334 12.60999993 +Pt 4.23818643 4.12780289 12.59815595 +Pt 7.09959167 4.09263352 12.68705299 +Pt 2.82413355 6.55858442 12.59476399 +Pt 5.6377214 6.57726437 12.6095224 +Pt 8.47334524 6.55537281 12.6053451 +Pt -0.02853627 0.00782304 15.07062097 +Pt 2.78237583 0.08610712 14.91147295 +Pt 5.62531711 0.15874992 14.900775 +Pt 1.40404556 2.48770036 14.8880737 +Pt 4.21635168 2.5266585 14.88899725 +Pt 7.07960414 2.64893461 15.03911666 +Pt 2.87079268 4.88344259 14.96212865 +Pt 5.66238188 5.00154285 14.94148202 +Pt 8.48420945 5.02049814 15.09497083 +O 7.20280668 2.23834738 17.17211418 +C 6.46881987 2.97064573 18.17766909 +C 5.17763677 2.28286711 18.59907893 +H 7.14239797 3.08100771 19.03793963 +H 6.263542 3.96911673 17.77972131 +H 4.49019677 2.18756977 17.7539061 +H 5.37712607 1.28665909 19.00326332 +H 4.68568429 2.87202507 19.37818614 +C 5.06927976 -1.98396362 17.03252651 +C 6.28528389 -1.3934109 16.48183307 +C 6.98912526 -0.19051517 16.51286566 +H 5.19019533 -2.96820479 17.48154649 +H 4.43430056 -1.31259389 17.61301965 +H 7.07229929 1.04102826 17.13808517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 403, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38103e-08,'m^2/(molecule*s)'), n=0.473893, Ea=(133.326,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03473, dn = +|- 0.0043984, dEa = +|- 0.027701 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02772081 1.62349068 12.64421748 +Pt 2.83004723 1.62188077 12.59005968 +Pt 5.66858319 1.64513627 12.64098816 +Pt 1.43479845 4.07160222 12.58121653 +Pt 4.26671922 4.07154042 12.63607143 +Pt 7.07516957 4.07259174 12.62837202 +Pt 2.86496312 6.54708045 12.62571549 +Pt 5.64840855 6.50505979 12.64445981 +Pt 8.50338083 6.54495073 12.57272833 +Pt -0.00196628 -0.02263792 15.15998863 +Pt 2.86739932 -0.07749893 14.92363599 +Pt 5.700092 -0.0113861 14.91575401 +Pt 1.39780025 2.49315058 14.9368266 +Pt 4.21349643 2.41835549 15.00720511 +Pt 7.06918573 2.48781099 15.11732601 +Pt 2.85582567 4.91923996 14.91472496 +Pt 5.70147675 4.85108275 15.10928796 +Pt 8.56194395 4.925224 14.86272126 +C 5.34012939 3.06774946 17.54026414 +C 6.36293135 3.66766452 16.71906397 +C 4.24849334 2.44596586 16.98789008 +H 5.45515528 3.11590982 18.62660492 +H 7.18442524 4.14003912 17.26067687 +N 1.90955632 1.07201676 17.42410461 +C 1.47444296 0.9082351 16.19104236 +H 1.70897477 0.37379635 18.13328285 +H 2.91219445 1.67140233 17.46196334 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 404, +label = "CC(C)[Pt] + C[Pt] <=> CC=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51143e-16,'m^2/(molecule*s)'), n=1.35397, Ea=(254.767,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03582, dn = +|- 0.00453404, dEa = +|- 0.0285553 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01638443 1.60020325 12.6374578 +Pt 2.83516193 1.58572767 12.58952252 +Pt 5.68204183 1.59840026 12.63617173 +Pt 1.41832463 4.03739185 12.59064707 +Pt 4.25475193 4.03677158 12.59559686 +Pt 7.0801568 4.0122176 12.63800092 +Pt 2.83513386 6.49442315 12.59128285 +Pt 5.67227129 6.4839197 12.5839272 +Pt 8.49562989 6.48882277 12.58349685 +Pt 0.03370783 -0.11409417 14.89392686 +Pt 2.83934923 -0.11095967 14.92936979 +Pt 5.65014516 -0.10822601 14.90700301 +Pt 1.43326037 2.34526741 14.91489318 +Pt 4.24594643 2.34657368 14.92091541 +Pt 7.09166453 2.31282773 15.1910721 +Pt 2.8409987 4.79518098 14.90893878 +Pt 5.67181469 4.80087949 14.92962834 +Pt 8.50116719 4.80850403 14.90638899 +C 8.06806927 3.02736295 17.97839676 +C 7.06875151 0.65079416 17.83997694 +C 7.00323955 2.23621754 17.24232705 +H 7.91356386 2.9694718 19.06545187 +H 8.01636655 4.07817181 17.67957659 +H 9.07673354 2.66683863 17.75233808 +H 8.07614025 0.36879514 17.52537685 +H 6.92177885 0.85933751 18.89914557 +H 6.22690672 0.24938086 17.24259567 +H 5.99433277 2.54937301 17.51675229 +C 2.76742738 6.02600299 18.46471554 +H 3.60067463 6.01076221 19.15913314 +H 2.91715294 5.54748598 17.5010756 +H 1.78145337 5.93401337 18.9088967 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 405, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.81864e-08,'m^2/(molecule*s)'), n=0.723218, Ea=(171.928,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01165, dn = +|- 0.00149203, dEa = +|- 0.00939674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01590535 1.64568896 12.62144399 +Pt 2.83000681 1.60809583 12.61407158 +Pt 5.68511738 1.66343818 12.61428676 +Pt 1.44164087 4.08911669 12.56495768 +Pt 4.27471771 4.09053948 12.61962573 +Pt 7.08897442 4.09842451 12.62435751 +Pt 2.85428326 6.54532908 12.57271166 +Pt 5.69757883 6.52365112 12.69448888 +Pt 8.49577364 6.56508471 12.60826836 +Pt 0.00766443 0.04087741 14.93578427 +Pt 2.80997824 0.03765334 15.09923103 +Pt 5.74393512 0.04488241 14.87039277 +Pt 1.42111882 2.50803021 14.89349464 +Pt 4.22300409 2.47955485 14.92342559 +Pt 7.1732644 2.55902333 15.09879155 +Pt 2.87601514 4.96287049 14.91144428 +Pt 5.7155258 4.90791645 15.1094053 +Pt 8.60597651 4.97338401 14.86350441 +C 5.50861073 2.96351672 17.48418387 +C 6.4244933 3.75915428 16.68766314 +C 4.52466303 2.29074118 16.82820868 +H 5.67165342 2.86972142 18.55699174 +H 7.20487682 4.2710193 17.2538507 +N 3.05585855 0.19746628 17.04114044 +H 2.16165547 0.52300288 17.4471268 +H 3.83221377 1.23614649 17.20778457 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 406, +label = "CCO[Pt] + C[Pt] <=> C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.9804e-18,'m^2/(molecule*s)'), n=1.68254, Ea=(51.0315,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02068, dn = +|- 0.00263696, dEa = +|- 0.0166075 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00318418 1.62637514 12.65552276 +Pt 2.84615068 1.64074856 12.5781582 +Pt 5.68427219 1.6490862 12.60147324 +Pt 1.43188524 4.09472735 12.57690486 +Pt 4.26694203 4.09865362 12.58274882 +Pt 7.09964656 4.06978901 12.61827074 +Pt 2.85674881 6.55302568 12.60599051 +Pt 5.66005197 6.56425755 12.63062659 +Pt 8.50428284 6.54382458 12.5692089 +Pt 0.11666556 -0.00953534 15.06407875 +Pt 2.92452533 0.02949287 14.9205281 +Pt 5.70427688 0.00900451 14.87777475 +Pt 1.49132167 2.49192832 14.89264737 +Pt 4.28093576 2.48105797 14.90028531 +Pt 7.11982479 2.52745207 14.98705683 +Pt 2.87374624 4.91629697 14.90243293 +Pt 5.71856189 4.93375875 14.89855754 +Pt 8.56710811 4.95151072 14.9126177 +O 7.14759664 2.12499198 17.13520258 +C 7.52798163 3.10359394 18.13673516 +C 6.33872086 3.97730044 18.49593087 +H 7.86298913 2.53002757 19.00818774 +H 8.36975611 3.70294727 17.77050439 +H 6.0021806 4.54837644 17.6258515 +H 5.50729384 3.36712247 18.85576056 +H 6.62589631 4.68437025 19.27969634 +C 0.09564 -0.01707811 17.0576823 +H 1.04158165 0.21866921 17.55250686 +H -0.4364483 -0.8466182 17.52754286 +H -0.68913822 1.15755241 17.15769326 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 407, +label = "CC#[Pt] + OC#[Pt] <=> CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.15532e-08,'m^2/(molecule*s)'), n=0.57918, Ea=(103.683,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00985, dn = +|- 0.00126249, dEa = +|- 0.00795111 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02593507 1.64927195 12.64849377 +Pt 2.85166824 1.65414405 12.60698072 +Pt 5.68151214 1.64558857 12.66081257 +Pt 1.41275764 4.09148652 12.57543464 +Pt 4.25807468 4.09151458 12.60730152 +Pt 7.07504727 4.08655928 12.62412979 +Pt 2.83503791 6.5586073 12.61583441 +Pt 5.66023882 6.54950633 12.61394173 +Pt 8.53015428 6.5659527 12.62560221 +Pt 0.0523715 -0.03703622 15.02333295 +Pt 2.8346963 0.00128758 14.90069633 +Pt 5.63212599 -0.05858982 15.12995522 +Pt 1.43741128 2.45942716 14.89585939 +Pt 4.21895994 2.42795532 15.03513598 +Pt 7.11251485 2.53573214 15.27960708 +Pt 2.8030822 4.87381255 14.88231677 +Pt 5.66840567 4.96281639 15.02308686 +Pt 8.51614458 4.9115574 14.90632681 +C 5.27695671 3.50890253 17.71199171 +C 5.47451211 3.39875612 16.23138461 +H 4.34893633 4.05303919 17.91151313 +H 5.20182271 2.51912247 18.17149941 +H 6.10316779 4.05661997 18.17490185 +O 7.25636805 0.90666158 17.49609733 +C 7.12683939 0.48958268 16.29306278 +H 7.45126348 2.0794 16.99240486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 408, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38529e-15,'m^2/(molecule*s)'), n=1.60011, Ea=(94.6095,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03425, dn = +|- 0.00433938, dEa = +|- 0.0273293 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02584326 1.6473304 12.62582888 +Pt 2.8156313 1.61950822 12.58364053 +Pt 5.67648171 1.63144796 12.60874417 +Pt 1.42412045 4.081281 12.57097534 +Pt 4.28652217 4.09094572 12.64496402 +Pt 7.06311484 4.06734216 12.67080087 +Pt 2.84613207 6.5311201 12.58091712 +Pt 5.69656635 6.50699232 12.6936336 +Pt 8.48683371 6.5341299 12.59638682 +Pt -0.00297626 0.01677343 14.90946534 +Pt 2.82679606 0.01195428 15.0790388 +Pt 5.70302557 -0.05838412 14.92310818 +Pt 1.37632028 2.46385939 14.90893327 +Pt 4.20196959 2.46530827 14.90596817 +Pt 7.06579511 2.45917977 15.14322936 +Pt 2.82612464 4.89674785 14.89799823 +Pt 5.67513456 4.97253881 15.22639026 +Pt 8.52796673 4.87523019 14.8870055 +C 5.68702575 3.93463872 17.23360131 +C 6.00197965 5.3088886 17.3826885 +C 6.65540131 2.84171735 17.10538689 +H 4.6441359 3.65852924 17.38704146 +H 5.2509726 5.99782689 17.75415809 +H 7.03353558 5.60134342 17.54370491 +H 7.58436503 2.97045543 17.67029067 +N 4.67248279 1.0303411 17.42908411 +C 4.29020785 0.88650309 16.16955089 +H 4.65213773 0.2200025 18.04291783 +H 5.6607107 1.68533411 17.4656309 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 409, +label = "O=CC[Pt] + O=CO[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.18141e-11,'m^2/(molecule*s)'), n=0.7693, Ea=(119.356,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03652, dn = +|- 0.00462185, dEa = +|- 0.0291083 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00969154 1.63922352 12.5748083 +Pt 2.8180571 1.62394548 12.60382834 +Pt 5.64987167 1.64317409 12.58433069 +Pt 1.41124713 4.09321924 12.56981673 +Pt 4.25562603 4.10738687 12.622587 +Pt 7.05986397 4.09706277 12.60599018 +Pt 2.81973763 6.54382994 12.57634707 +Pt 5.66175734 6.52574771 12.65360279 +Pt 8.47353883 6.55251938 12.6029394 +Pt -0.06209535 0.03551651 14.89144213 +Pt 2.80658558 0.06083782 14.97514808 +Pt 5.63962047 0.02471074 14.90641428 +Pt 1.36568851 2.48891817 14.90607563 +Pt 4.2098233 2.47781052 14.90008545 +Pt 7.05384053 2.4569616 14.89859886 +Pt 2.7643846 4.92865782 14.90998025 +Pt 5.59497848 4.90092149 15.06573019 +Pt 8.47640109 4.90895345 14.88412046 +O 4.27819148 3.94554874 18.75602271 +C 5.69915302 4.80388303 17.07693364 +C 4.43227767 4.74244586 17.83894776 +H 6.435778 4.08743233 17.45407934 +H 6.27130006 6.10026528 17.26335599 +H 3.62447262 5.44577873 17.55069187 +O 2.61991586 -0.22153408 17.23079532 +O 1.1917926 0.5002241 18.840351 +C 2.08143903 0.7254716 18.0553833 +H 2.57391128 1.70162889 17.92203874 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 410, +label = "OC[Pt] + ON=[Pt] <=> OC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.566e-14,'m^2/(molecule*s)'), n=1.5104, Ea=(79.1631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03209, dn = +|- 0.00406947, dEa = +|- 0.0256294 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00113847 1.60638403 12.62971575 +Pt 2.82971582 1.62987885 12.58171287 +Pt 5.66194524 1.62605462 12.59123322 +Pt 1.40942001 4.07695979 12.56576089 +Pt 4.25875863 4.08548915 12.62734926 +Pt 7.05125592 4.09358816 12.62361826 +Pt 2.84713648 6.5380265 12.63010884 +Pt 5.64503719 6.52288877 12.65392859 +Pt 8.49233638 6.52823888 12.57496333 +Pt -0.00304248 -0.03629152 15.06739604 +Pt 2.85256965 -0.01523457 14.89359874 +Pt 5.63554797 -0.02624751 14.90574911 +Pt 1.42395935 2.43506887 14.92615523 +Pt 4.23413998 2.41714397 14.91631156 +Pt 7.06758538 2.44044406 14.90476871 +Pt 2.79703009 4.85279856 14.89682796 +Pt 5.6683772 4.86143854 15.12164535 +Pt 8.5080809 4.87356164 14.90494968 +O 6.69859231 5.21593436 17.8780721 +C 5.57543606 4.99143612 17.14449143 +H 4.97524134 4.2261659 17.64742225 +H 4.82204873 6.01033507 17.21627224 +H 7.30802926 5.7951436 17.38094485 +O 0.74986909 0.73115495 17.71674461 +N -0.01827047 -0.15407125 17.04819041 +H 1.16751011 1.35874223 17.05629599 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 411, +label = "CC(C)[Pt] + [Pt]N=C <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23068e-15,'m^2/(molecule*s)'), n=2.69889, Ea=(64.2765,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02383, dn = +|- 0.00303454, dEa = +|- 0.0191115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00676567 1.62481437 12.67284819 +Pt 2.84426674 1.62842936 12.57458917 +Pt 5.69837069 1.63801827 12.62150209 +Pt 1.43249027 4.08151341 12.5744535 +Pt 4.26692073 4.08287074 12.58010356 +Pt 7.10340831 4.04224781 12.63299833 +Pt 2.86212993 6.54099121 12.61218564 +Pt 5.65676863 6.54582265 12.62574298 +Pt 8.5046662 6.53072357 12.5652187 +Pt 0.08666074 -0.05461676 15.02638236 +Pt 2.90947677 -0.00119582 14.90880335 +Pt 5.68942835 -0.0092624 14.88165398 +Pt 1.46336561 2.45935783 14.89049755 +Pt 4.26943573 2.44651254 14.88960079 +Pt 7.09490383 2.51076461 15.19777408 +Pt 2.8628061 4.87591463 14.89761878 +Pt 5.7206495 4.88413287 14.89766697 +Pt 8.5495276 4.92401072 14.90487246 +C 7.9708679 3.38511878 17.98291991 +C 5.81003881 2.06839181 17.94897506 +C 7.11017909 2.38656033 17.24325428 +H 7.54110258 4.39598179 17.90971815 +H 8.98823853 3.43752282 17.59054122 +H 8.01635617 3.13038256 19.05111634 +H 5.32984811 1.16898104 17.55693072 +H 5.98911671 1.93301505 19.02497883 +H 5.09267018 2.89575377 17.83870693 +H 7.80803187 1.20932471 17.21388188 +N -0.04369303 0.13405742 17.02588525 +C 0.42211925 -0.53149144 18.00227826 +H 1.01108625 -1.43426525 17.84025039 +H 0.22994265 -0.20080725 19.02376254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 412, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25555e-15,'m^2/(molecule*s)'), n=2.57026, Ea=(168.987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01783, dn = +|- 0.00227703, dEa = +|- 0.0143407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0141117 1.61228676 12.63143451 +Pt 2.81675472 1.63900468 12.5804019 +Pt 5.65129076 1.63833444 12.5902643 +Pt 1.3968372 4.08542402 12.57381232 +Pt 4.24846103 4.09941764 12.62392201 +Pt 7.04406634 4.1058207 12.62740665 +Pt 2.82957189 6.54776051 12.61682311 +Pt 5.63330391 6.53884913 12.64899862 +Pt 8.48000194 6.54041461 12.5814502 +Pt -0.03959658 0.03794588 15.05360386 +Pt 2.82051834 0.00647628 14.89486257 +Pt 5.6107787 0.00369682 14.90626526 +Pt 1.40402148 2.47958002 14.91687689 +Pt 4.21277311 2.44172072 14.90862235 +Pt 7.04994468 2.47734019 14.90916073 +Pt 2.78349948 4.89081764 14.89407847 +Pt 5.65874126 4.87694234 15.09976852 +Pt 8.48745129 4.90896713 14.92479628 +N 5.13949045 3.98145302 17.92777013 +C 5.62026598 5.01840282 17.17216002 +H 6.5508512 5.41694423 17.5808126 +H 4.85601057 5.98895016 17.1701815 +H 5.74466589 3.52831592 18.59749942 +H 4.38820766 3.41255065 17.55932388 +C -1.0028332 0.51688403 19.35430105 +C -0.57520519 0.21103804 18.13649942 +C -0.14797262 -0.12582011 16.97911889 +H -0.44818286 1.19113298 20.00107022 +H -1.92787519 0.10649604 19.74942368 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 413, +label = "[Pt]CCC#[Pt] + O=C(O)O[Pt] <=> [Pt]=CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11932e-12,'m^2/(molecule*s)'), n=1.7227, Ea=(142.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02661, dn = +|- 0.00338332, dEa = +|- 0.021308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00732146 1.64960178 12.63715109 +Pt 2.84987158 1.6413987 12.59058976 +Pt 5.6868295 1.64677971 12.63857893 +Pt 1.4304118 4.09298026 12.58437323 +Pt 4.25869555 4.08235148 12.60850189 +Pt 7.09817516 4.06733503 12.63846386 +Pt 2.83338366 6.55847355 12.62040249 +Pt 5.67249216 6.54012439 12.56112006 +Pt 8.52242363 6.54831391 12.60002293 +Pt 0.07226886 -0.02471346 14.91002469 +Pt 2.84563823 -0.00843708 14.89582741 +Pt 5.69200925 -0.00257991 15.05590008 +Pt 1.47103098 2.47322124 14.896533 +Pt 4.22166678 2.50446664 15.00398632 +Pt 7.20525789 2.51641384 15.20971499 +Pt 2.85906403 4.93182632 14.92317997 +Pt 5.70817035 4.93259209 14.90552636 +Pt 8.54605367 4.94441286 14.91673571 +C 5.88120184 1.91143243 17.5888307 +C 7.26868839 2.45419687 17.27025272 +C 5.52726416 1.62506227 16.16133898 +H 5.88966643 1.00990079 18.21203632 +H 5.19948421 2.64605103 18.03637788 +H 7.55377634 3.39294124 17.75087632 +H 8.20378293 1.2875008 17.4946234 +O 0.66742197 -1.64133337 18.47320471 +O 0.34204001 0.35391826 17.58205118 +O -0.99400848 -0.32479293 19.30819929 +C -0.08195741 -0.49548139 18.51581919 +H 0.31304758 -2.20257975 19.18242709 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 414, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.39313e-10,'m^2/(molecule*s)'), n=1.59547, Ea=(103.608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0218, dn = +|- 0.00277827, dEa = +|- 0.0174975 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00954585 1.64806204 12.62401161 +Pt 2.84273882 1.63400292 12.61023772 +Pt 5.68036564 1.63199622 12.59784268 +Pt 1.42687345 4.0924809 12.57699622 +Pt 4.2756258 4.09462627 12.61901747 +Pt 7.0829843 4.08019162 12.62902703 +Pt 2.84462508 6.55117952 12.61178571 +Pt 5.71251379 6.53001066 12.6818279 +Pt 8.50284054 6.54595848 12.61200858 +Pt 0.0406412 0.00918457 14.94870826 +Pt 2.82236583 0.00575573 15.10215082 +Pt 5.75860617 -0.080588 14.97393446 +Pt 1.41828827 2.46554988 14.90450852 +Pt 4.23397837 2.54048689 14.93282088 +Pt 7.12972804 2.39439053 15.05632744 +Pt 2.84497375 4.91238362 14.89197171 +Pt 5.69630362 5.01417191 15.10595282 +Pt 8.52433999 4.86458679 14.89471164 +C 5.87649365 4.72151883 18.20048825 +C 5.78252907 4.15892389 16.987183 +C 5.76803324 2.85571194 16.46621518 +H 5.92932951 4.09046957 19.08281928 +H 5.90957791 5.79391532 18.3380301 +H 5.0403567 1.62856635 16.84625037 +N 4.41344981 0.82369429 16.12020036 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 415, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3268e-07,'m^2/(molecule*s)'), n=0.354975, Ea=(154.341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0192, dn = +|- 0.00245044, dEa = +|- 0.0154328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04019881 1.68356299 12.64713871 +Pt 2.7701237 1.64319794 12.54038873 +Pt 5.69713884 1.65087952 12.5832694 +Pt 1.44288704 4.12673544 12.65144576 +Pt 4.23120538 4.12107262 12.61777133 +Pt 7.07688423 4.1103727 12.63028365 +Pt 2.82877539 6.51824604 12.68206129 +Pt 5.61720323 6.53220419 12.64290923 +Pt 8.48428542 6.57177899 12.5790838 +Pt -0.04128174 0.15578084 14.95303997 +Pt 2.79165343 0.06225507 14.89577929 +Pt 5.64837456 0.06058627 14.91518227 +Pt 1.38278459 2.53415458 14.95976054 +Pt 4.18825294 2.35889427 14.75124774 +Pt 7.06399387 2.57395072 15.24927758 +Pt 2.75988614 5.12996473 15.55527965 +Pt 5.76095744 5.03191195 15.06310179 +Pt 8.55995411 5.01099315 14.89001993 +C 4.93920343 3.66215598 17.2130538 +C 6.31774903 3.88488649 16.74649907 +C 4.24751997 3.87973821 15.91992999 +H 4.66897459 2.88346464 17.93636155 +H 4.19505633 4.66980875 17.76418846 +H 7.09232977 4.21087364 17.43900048 +O 2.03690395 4.35708256 18.26441787 +C 2.94347813 6.5386373 18.35973322 +C 2.8759848 5.22488688 17.62514874 +H 2.00648945 7.08222925 18.18848825 +H 3.05461133 6.35771488 19.43364964 +H 3.76562602 7.1518744 17.99325461 +H 1.82560073 3.61590404 17.66519354 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 416, +label = "CC[Pt] + C=C=[Pt] <=> CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20811e-14,'m^2/(molecule*s)'), n=1.75318, Ea=(119.6,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02343, dn = +|- 0.00298397, dEa = +|- 0.0187929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00083465 1.63042041 12.60786436 +Pt 2.82217808 1.62984486 12.60488822 +Pt 5.65926317 1.63042601 12.59078442 +Pt 1.40846816 4.04710097 12.61563667 +Pt 4.26515418 4.09196418 12.63547618 +Pt 7.05033778 4.09093877 12.63811818 +Pt 2.84068267 6.54405259 12.61440273 +Pt 5.65735554 6.52068122 12.61887186 +Pt 8.47369142 6.54312586 12.61612022 +Pt -0.03689593 -0.03381051 14.98821822 +Pt 2.84117659 -0.02843431 14.99057357 +Pt 5.65047893 -0.00939828 14.92030244 +Pt 1.40837497 2.52035024 15.06628531 +Pt 4.24073486 2.42539682 14.89979738 +Pt 7.06974081 2.42425335 14.90926227 +Pt 2.80163267 4.90020776 14.90282809 +Pt 5.65215749 4.85167327 15.13973062 +Pt 8.50071762 4.90055727 14.91198014 +C 4.61941594 4.78708232 18.0260334 +C 5.71451538 5.18365192 17.08600225 +H 4.59554984 3.68893915 18.06710592 +H 3.63402283 5.1104776 17.68106169 +H 4.80162922 5.16293849 19.03822829 +H 6.72327316 5.2080294 17.50652861 +H 5.64176473 6.67258926 17.07599231 +C 1.40164429 1.662378 17.01885614 +C 1.39675038 0.34609191 16.37979363 +H 0.49077346 1.94238987 17.54924202 +H 2.30967278 1.93379413 17.55876085 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 417, +label = "C=C=C=[Pt] + C[Pt] <=> C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2062e-15,'m^2/(molecule*s)'), n=2.6334, Ea=(188.498,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02011, dn = +|- 0.00256569, dEa = +|- 0.0161586 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00584082 1.60295182 12.63638441 +Pt 2.83477204 1.63696303 12.58010847 +Pt 5.66695582 1.63525652 12.59030435 +Pt 1.41656741 4.08364417 12.57036415 +Pt 4.26605164 4.09490015 12.62450489 +Pt 7.06349974 4.09702864 12.62037092 +Pt 2.84966979 6.54618111 12.62170918 +Pt 5.65027382 6.53301645 12.65277912 +Pt 8.49856287 6.53774434 12.57753989 +Pt 0.02233194 0.01558944 15.10780544 +Pt 2.8689604 0.01336154 14.8883161 +Pt 5.66377422 -0.00044145 14.90846383 +Pt 1.44256644 2.47356473 14.91658319 +Pt 4.25066385 2.43491929 14.91199973 +Pt 7.09910762 2.45293976 14.90436212 +Pt 2.81796742 4.89209823 14.89490473 +Pt 5.68894298 4.87860021 15.0656759 +Pt 8.53052585 4.90444319 14.90788748 +C 6.79878605 3.97356197 19.15327476 +C 6.23338547 4.5131071 18.09052581 +C 5.70657653 5.02428837 17.03258787 +H 6.31497085 3.18350605 19.71988643 +H 7.78167646 4.29272731 19.48816763 +C 0.06427515 -0.12527764 17.06636199 +H -0.85274445 -0.41357989 17.58301363 +H 0.73267276 0.53661299 17.61891618 +H 0.75539628 -1.30196544 17.25772045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 418, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84037e-19,'m^2/(molecule*s)'), n=2.55102, Ea=(32.6183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01257, dn = +|- 0.00160917, dEa = +|- 0.0101345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00160657 1.62803349 12.57064069 +Pt 2.83041362 1.62372878 12.5780515 +Pt 5.66594689 1.6248725 12.57690807 +Pt 1.43998957 4.08299068 12.62670263 +Pt 4.25537105 4.09163918 12.65649637 +Pt 7.05059564 4.08454426 12.63462826 +Pt 2.83279579 6.51341544 12.61397933 +Pt 5.66072681 6.50771598 12.61919436 +Pt 8.49476774 6.52198232 12.5859535 +Pt 0.01188947 -0.01970044 14.89653571 +Pt 2.84275398 -0.02282815 14.89798557 +Pt 5.65336966 -0.01739403 14.90822103 +Pt 1.40504553 2.38001009 14.92526901 +Pt 4.25023923 2.39361556 14.89225533 +Pt 7.09719422 2.37976353 14.91945586 +Pt 2.77658743 4.84940877 15.01005762 +Pt 5.73176916 4.84160313 15.11929563 +Pt 8.48871982 4.85911702 14.90362067 +C 6.28225028 5.75206544 18.0339195 +C 5.6623871 4.72782075 17.12447244 +H 5.98535727 5.55365109 19.07246233 +H 6.00952007 6.77677459 17.77721814 +H 7.37875331 5.67721688 17.99480134 +H 5.82458496 3.7032048 17.47572115 +H 4.2894966 4.86488684 17.18520166 +O 2.41760985 5.88972071 17.87852505 +N 3.02927781 4.87504873 17.09801277 +H 2.69531033 4.01263312 17.54139978 +H 2.47714007 6.68314899 17.30307676 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 419, +label = "O=CC[Pt] + C=CC#[Pt] <=> O=CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.62923e-18,'m^2/(molecule*s)'), n=1.67003, Ea=(216.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02082, dn = +|- 0.00265426, dEa = +|- 0.0167165 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01425599 1.6169505 12.63293631 +Pt 2.80983463 1.64397577 12.57799386 +Pt 5.64205439 1.64641755 12.58531929 +Pt 1.39237503 4.09547649 12.56847685 +Pt 4.23501276 4.10693039 12.61565545 +Pt 7.03618116 4.11378413 12.61690084 +Pt 2.83453736 6.56850855 12.64140246 +Pt 5.62718715 6.53681277 12.6611314 +Pt 8.47551958 6.54674525 12.57628587 +Pt -0.07872354 0.06047104 15.08326189 +Pt 2.81679133 0.03420266 14.8945178 +Pt 5.57832165 0.03224552 14.91298267 +Pt 1.39051225 2.50730914 14.91779444 +Pt 4.19346078 2.46195722 14.90378734 +Pt 7.03452481 2.4991322 14.88749963 +Pt 2.75355875 4.9028944 14.89786088 +Pt 5.65087583 4.90686788 15.0621939 +Pt 8.47708218 4.93179324 14.9142692 +O 5.44523834 3.18595998 18.56156842 +C 5.60006365 5.01627635 17.07110307 +C 4.86420079 3.94485964 17.79133408 +H 6.55367906 5.28369087 17.53471995 +H 4.88571897 6.11298432 17.19921532 +H 3.77711008 3.86439257 17.6034433 +C -0.622807 0.45605545 18.10461894 +C -0.37104833 0.02296238 19.36589158 +C -0.06843573 -0.11831233 16.9374883 +H -1.28688111 1.30692148 17.94668433 +H 0.2875233 -0.81332081 19.56668572 +H -0.82820059 0.51453253 20.21484941 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 420, +label = "[Pt]C=CC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51249e-13,'m^2/(molecule*s)'), n=1.42761, Ea=(132.786,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00945, dn = +|- 0.00121215, dEa = +|- 0.00763407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01277403 1.63113223 12.6160171 +Pt 2.84051154 1.60387551 12.60061655 +Pt 5.6733772 1.6517424 12.62877382 +Pt 1.444769 4.08401182 12.57000669 +Pt 4.28985237 4.08160101 12.62978574 +Pt 7.09679582 4.08434791 12.62806092 +Pt 2.8573703 6.53823583 12.56987983 +Pt 5.7140179 6.50997678 12.69435071 +Pt 8.49257957 6.5556918 12.63145862 +Pt 0.05937007 -0.01703769 14.91810151 +Pt 2.87290799 -0.02428693 15.27057018 +Pt 5.75994222 -0.01020907 14.88897377 +Pt 1.43842215 2.44279094 14.87033447 +Pt 4.22495965 2.40826562 14.93403858 +Pt 7.1770994 2.49224876 15.08070205 +Pt 2.90576982 4.92881433 14.89697953 +Pt 5.80120958 4.90158571 15.15894066 +Pt 8.62820662 4.93360658 14.87717199 +C 5.5236872 2.96060815 17.51874843 +C 6.50337051 3.66653539 16.69007057 +C 4.4902469 2.49239435 16.79383542 +H 5.66042475 2.83276891 18.58898426 +H 7.32518098 4.09389611 17.26272803 +C 3.98583862 -0.63607681 18.09707317 +C 1.7075047 0.47455556 18.06503807 +C 3.03153807 0.2759386 17.34325812 +H 4.20213891 -0.19142932 19.07791508 +H 4.93152922 -0.79263617 17.57561139 +H 3.5280352 -1.60982462 18.28726018 +H 1.11284519 -0.44498349 18.03595467 +H 1.89967337 0.71694091 19.1192319 +H 1.10948822 1.27561037 17.62706124 +H 3.55720708 1.32865165 17.31913609 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 421, +label = "CC(C)[Pt] + C=[Pt] <=> CC(C)=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.80745e-12,'m^2/(molecule*s)'), n=1.34221, Ea=(72.5984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0062, dn = +|- 0.000796241, dEa = +|- 0.0050147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01962121 1.60963815 12.67514004 +Pt 2.83145127 1.62124667 12.57672601 +Pt 5.68442126 1.63161869 12.62816344 +Pt 1.41815963 4.07234805 12.57401723 +Pt 4.25377316 4.07644798 12.58749355 +Pt 7.08204456 4.0461433 12.62756912 +Pt 2.84690528 6.53522869 12.62052699 +Pt 5.63452577 6.5408829 12.63800385 +Pt 8.49115147 6.52673498 12.56618811 +Pt 0.02299398 -0.00821347 15.11117185 +Pt 2.86345333 -0.02279165 14.90666016 +Pt 5.64260837 -0.04031432 14.89040072 +Pt 1.43183471 2.44718768 14.89374305 +Pt 4.23677743 2.42986565 14.89304824 +Pt 7.05541496 2.43066283 15.19597137 +Pt 2.82816332 4.86806334 14.89884585 +Pt 5.68388829 4.86506389 14.91317441 +Pt 8.50326767 4.88770058 14.89651976 +C 7.87791371 3.36669538 17.98003384 +C 5.78298768 1.93412689 17.96005079 +C 7.09459118 2.27529778 17.2701075 +H 7.35693186 4.32391386 17.87807599 +H 8.88303705 3.48829464 17.57366007 +H 7.95619989 3.13390365 19.05028917 +H 5.31688285 1.03681707 17.54791547 +H 5.96190744 1.77551686 19.03233849 +H 5.07116906 2.7595265 17.85562004 +H 7.74681695 1.30230137 17.33580162 +C 0.00302607 -0.02510391 17.03425412 +H -0.72423711 -0.63074556 17.57659839 +H 0.8828247 0.28763649 17.59857614 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 422, +label = "OC[Pt] + NN=[Pt] <=> OC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.04097e-14,'m^2/(molecule*s)'), n=1.5866, Ea=(76.3222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00982, dn = +|- 0.00125857, dEa = +|- 0.00792647 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00958357 1.60753748 12.62790669 +Pt 2.84265157 1.63215325 12.57874032 +Pt 5.67355919 1.62846366 12.59354236 +Pt 1.42023036 4.08044009 12.56459991 +Pt 4.27236811 4.08914607 12.62719138 +Pt 7.06463358 4.0958805 12.62545425 +Pt 2.85784855 6.54077479 12.62822798 +Pt 5.66041226 6.52405142 12.65361311 +Pt 8.50575614 6.53065692 12.57882103 +Pt 0.00710086 -0.01907023 15.05884544 +Pt 2.8700866 -0.00234847 14.89677347 +Pt 5.65564667 -0.01811726 14.91152826 +Pt 1.44362529 2.44740461 14.90843702 +Pt 4.2544918 2.42386072 14.91838099 +Pt 7.08946605 2.44428039 14.90897037 +Pt 2.81745947 4.86072098 14.89372963 +Pt 5.69726221 4.86752124 15.1158114 +Pt 8.53058686 4.88370405 14.91116373 +O 6.70722873 5.44114057 17.82789219 +C 5.64141547 5.01002844 17.10178013 +H 5.1032782 4.24972033 17.67757605 +H 4.67855596 6.05000879 17.22363843 +H 7.29368568 5.97264528 17.24655046 +N 0.69558281 0.66568325 17.79498988 +N -0.02083929 -0.21600259 17.09558191 +H 0.96564491 0.40060223 18.73557291 +H 1.26400257 1.35720633 17.30220511 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 423, +label = "[Pt]=CCC#[Pt] + C=CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27916e-14,'m^2/(molecule*s)'), n=1.72063, Ea=(160.297,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02321, dn = +|- 0.00295599, dEa = +|- 0.0186168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03986449 1.65482421 12.64473601 +Pt 2.8425901 1.62233373 12.62146051 +Pt 5.69944569 1.60751215 12.7245873 +Pt 1.46122835 4.07753697 12.59938644 +Pt 4.2368001 4.07254541 12.56646845 +Pt 7.09297135 4.05866193 12.58825488 +Pt 2.80799775 6.52125092 12.69940006 +Pt 5.64337532 6.58675087 12.59768052 +Pt 8.50811777 6.5601864 12.59998542 +Pt -0.04518982 0.07359393 14.93645462 +Pt 2.81842954 -0.00249987 15.05233327 +Pt 5.67122706 -0.04302808 15.25400832 +Pt 1.41114784 2.41272065 14.91202235 +Pt 4.26759869 2.40829211 14.97311944 +Pt 7.09353228 2.52221062 15.4215988 +Pt 2.92426518 4.87599005 15.23308566 +Pt 5.69625745 4.94011825 14.79822954 +Pt 8.58809746 4.84879728 14.81772898 +C 5.19871949 3.82865028 17.46395403 +C 6.66269022 3.38447896 17.2042114 +C 4.5187824 4.0140058 16.12976026 +H 4.67507105 3.06447546 18.05671622 +H 5.16965141 4.76293801 18.04299687 +H 7.10532621 2.8267767 18.03830381 +C 8.10719302 5.72155535 17.45580549 +C 8.40367624 5.96704167 18.73458895 +C 8.37063907 6.32015304 16.21021079 +H 7.40107667 4.56477299 17.28935449 +H 8.10855013 5.29348774 19.53060492 +H 8.95876825 6.85872865 19.01188659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 424, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94553e-13,'m^2/(molecule*s)'), n=2.22039, Ea=(110.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02308, dn = +|- 0.00293967, dEa = +|- 0.018514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01670961 1.63483401 12.61971513 +Pt 2.84678558 1.61195106 12.62815112 +Pt 5.67439243 1.65225329 12.64689426 +Pt 1.44707763 4.07493394 12.56679667 +Pt 4.274374 4.0626545 12.65081952 +Pt 7.08732598 4.08445286 12.6165952 +Pt 2.84893268 6.52836428 12.57499643 +Pt 5.68247701 6.515512 12.66455376 +Pt 8.49478686 6.55631952 12.60293667 +Pt 0.0313649 -0.00307176 14.93222261 +Pt 2.8486151 -0.01633853 15.06305808 +Pt 5.75428812 -0.00417347 14.8909874 +Pt 1.43360345 2.45413509 14.90641396 +Pt 4.21914566 2.41246638 15.05030437 +Pt 7.19230858 2.50974837 15.09629507 +Pt 2.88819886 4.92064648 14.92688551 +Pt 5.73542631 4.86602681 15.08898429 +Pt 8.61867702 4.93359414 14.84907477 +C 5.64839229 3.04916427 17.52876918 +C 6.5622669 3.77280732 16.66722107 +C 4.64161139 2.3860438 16.9049519 +H 5.8061961 3.00964955 18.60596781 +H 7.36906385 4.29491209 17.18713702 +N 1.96255998 -0.07566812 17.91887397 +N 3.04615832 -0.13342115 17.1159616 +H 1.80593637 0.769206 18.46140265 +H 1.12975777 -0.50658969 17.52773943 +H 3.71814373 0.59544179 17.4239916 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 425, +label = "CCC#[Pt] + OC[Pt] <=> OC=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39896e-16,'m^2/(molecule*s)'), n=2.54999, Ea=(126.706,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01686, dn = +|- 0.00215431, dEa = +|- 0.0135678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *1 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00574975 1.63176229 12.61999391 +Pt 2.83616152 1.64868206 12.55844985 +Pt 5.67853591 1.63031172 12.62317604 +Pt 1.39030381 4.10187469 12.65047436 +Pt 4.27042788 4.10126361 12.6459162 +Pt 7.08196376 4.06818715 12.6422183 +Pt 2.83158961 6.52704298 12.59789482 +Pt 5.66533847 6.5148912 12.59483365 +Pt 8.49764069 6.51443541 12.6014773 +Pt 0.01957967 -0.06475899 14.90436517 +Pt 2.83611327 0.03943581 14.86076023 +Pt 5.6489591 -0.06148977 14.92142692 +Pt 1.43930339 2.42672727 14.92737762 +Pt 4.23893864 2.42251957 14.9187603 +Pt 7.08770568 2.29737448 15.04567896 +Pt 2.82680773 4.8676851 14.94257339 +Pt 5.66543655 4.86461321 15.08050768 +Pt 8.47514479 4.87282983 15.1231281 +C 7.01820322 5.80685881 17.81648643 +C 5.68826987 5.7169871 18.58437495 +C 7.03689893 5.01259166 16.53035105 +H 7.85197358 5.4562471 18.4394561 +H 7.23676568 6.85247862 17.56483498 +H 5.77508442 6.25271806 19.53218015 +H 5.42356829 4.67888185 18.80057785 +H 4.87713311 6.16115227 18.00454305 +O 8.16253417 2.10554263 17.80611383 +C 7.09544192 2.47883062 17.06040178 +H 6.1687551 2.25858828 17.59666898 +H 7.03797264 3.76809828 17.02885809 +H 8.97086371 2.15125544 17.24556319 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 426, +label = "CC(O)[Pt] + CC#[Pt] <=> CC(O)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.87064e-14,'m^2/(molecule*s)'), n=1.57998, Ea=(119.198,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01343, dn = +|- 0.00171828, dEa = +|- 0.0108217 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0099794 1.63462752 12.64535674 +Pt 2.81839451 1.63627924 12.59753507 +Pt 5.67496992 1.64225037 12.62416797 +Pt 1.42363118 4.04562398 12.64221016 +Pt 4.24439262 4.08418219 12.59579427 +Pt 7.0757697 4.06758658 12.62342992 +Pt 2.86698646 6.54395279 12.64503805 +Pt 5.65114561 6.53950687 12.59703332 +Pt 8.51299115 6.52454366 12.55520927 +Pt -0.00712437 -0.00187105 15.09760532 +Pt 2.87858325 -0.04253964 14.86300866 +Pt 5.64524244 -0.01748012 14.90097027 +Pt 1.40404601 2.44418002 15.09243779 +Pt 4.20005153 2.4500804 14.91140668 +Pt 6.95426428 2.49855307 15.07808894 +Pt 2.81309924 4.90123908 14.93797252 +Pt 5.63023402 4.92240711 14.91170418 +Pt 8.49291892 4.90788854 14.91249608 +O 7.47977746 3.60923634 17.75550764 +C 6.29795591 1.58099533 17.99693459 +C 7.18104005 2.44156826 17.12374821 +H 5.28836583 2.00313829 18.00324097 +H 6.68407684 1.58145938 19.02184738 +H 6.2465651 0.5599258 17.61843857 +H 8.25784917 1.77676483 16.99833557 +H 7.92654636 4.21204847 17.11250873 +C 10.00919754 0.75753002 17.80907593 +C 9.35494194 1.12870768 16.50347379 +H 10.27229099 1.66151735 18.36976819 +H 9.32980219 0.14754586 18.41407552 +H 10.92119221 0.17890234 17.63245778 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 427, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.05948e-08,'m^2/(molecule*s)'), n=0.434466, Ea=(141.294,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03391, dn = +|- 0.00429702, dEa = +|- 0.0270625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01547445 1.6409454 12.64919102 +Pt 2.85904016 1.66303694 12.62896324 +Pt 5.67005662 1.62221105 12.64230235 +Pt 1.41312951 4.0774701 12.56802457 +Pt 4.28199697 4.0633663 12.64720525 +Pt 7.05986259 4.09196548 12.6065116 +Pt 2.85322772 6.51805306 12.57655132 +Pt 5.64842991 6.55283272 12.61769937 +Pt 8.50905278 6.55897587 12.618791 +Pt -0.03654122 0.05127258 15.02332482 +Pt 2.79610004 0.01750403 14.89683711 +Pt 5.63592217 -0.17143305 14.9247401 +Pt 1.41299466 2.44502568 14.936685 +Pt 4.25169051 2.36337708 15.15187501 +Pt 7.04071692 2.57482995 15.03602596 +Pt 2.84637934 4.76868036 14.85950975 +Pt 5.64103844 5.03954551 15.07399081 +Pt 8.48349113 4.86936003 14.87767324 +C 5.52883109 3.66956844 17.64567498 +C 5.73890753 5.1032504 17.15950295 +C 5.6749055 2.68094546 16.50785905 +H 4.52363029 3.54122007 18.06515067 +H 6.24556584 3.42503918 18.44467979 +H 4.97277803 5.78890042 17.51915298 +H 6.72879766 5.48085263 17.41244871 +N 6.64752424 0.46904571 17.52582418 +N 6.95040657 -0.19485592 16.46275916 +H 7.44545569 0.64816031 18.14635286 +H 6.07567421 1.45370396 17.23069858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 428, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47122e-14,'m^2/(molecule*s)'), n=1.73544, Ea=(100.838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02288, dn = +|- 0.00291443, dEa = +|- 0.018355 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00312497 1.65829609 12.59973026 +Pt 2.82400752 1.65495906 12.5986401 +Pt 5.6576292 1.64463179 12.59076762 +Pt 1.41029501 4.06551933 12.60757834 +Pt 4.26519742 4.11119749 12.63957005 +Pt 7.04967481 4.11329894 12.63730047 +Pt 2.83314274 6.54943966 12.61326304 +Pt 5.65467078 6.54258653 12.60408949 +Pt 8.47757993 6.54850334 12.61447888 +Pt -0.10087177 -0.00451525 14.93031397 +Pt 2.89787692 -0.00917628 14.93114224 +Pt 5.64741348 0.00197777 14.90709652 +Pt 1.39829307 2.45698868 15.08963513 +Pt 4.24948212 2.47523835 14.91580214 +Pt 7.03953265 2.48451002 14.91421673 +Pt 2.78222104 4.87545784 14.92375621 +Pt 5.63283566 4.91899644 15.15484107 +Pt 8.50657958 4.88089936 14.93706809 +O 6.62649717 5.06251738 17.92529164 +C 5.61605186 5.44220442 17.11279272 +H 4.66592704 5.34182439 17.64797271 +H 5.64979852 6.8725645 16.90715765 +H 7.46419219 5.03933368 17.41836933 +N 5.64392057 7.87858265 16.15871739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 429, +label = "CC[Pt] + NN=[Pt] <=> CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67869e-06,'m^2/(molecule*s)'), n=-0.717171, Ea=(121.286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04847, dn = +|- 0.00609816, dEa = +|- 0.038406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *1 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01021789 1.60759811 12.60991871 +Pt 2.83445597 1.62463849 12.57324023 +Pt 5.67203639 1.62706418 12.58075313 +Pt 1.41256547 4.08093552 12.56397637 +Pt 4.26864899 4.0899668 12.62282683 +Pt 7.05647958 4.10677053 12.63182147 +Pt 2.85253129 6.53875077 12.62372007 +Pt 5.64550189 6.51763056 12.70171601 +Pt 8.4983398 6.53062759 12.57978725 +Pt 0.02365252 -0.01288264 15.07033997 +Pt 2.88450864 0.00947762 14.90734169 +Pt 5.66326086 -0.01270209 14.90523691 +Pt 1.45013639 2.46256637 14.90045035 +Pt 4.2523594 2.42247333 14.88884363 +Pt 7.10528918 2.43904009 14.87992764 +Pt 2.81717274 4.8718205 14.8901527 +Pt 5.6946854 4.88102251 15.16295381 +Pt 8.53825215 4.89579219 14.91946083 +C 4.94416848 4.01583807 17.99735322 +C 5.75354074 4.83222999 17.05421524 +H 3.94010761 3.79645582 17.63027736 +H 4.90848783 4.47284738 18.99152657 +H 5.4485255 3.04200897 18.1047724 +H 6.53059868 5.44599937 17.51797412 +H 3.86446222 6.54751417 17.52565347 +N 0.50019046 0.95670152 17.90650509 +N -0.16304735 0.05733808 17.05504344 +H -0.11147129 1.75970123 18.09670346 +H 1.34513876 1.31757776 17.44130799 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 430, +label = "NC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.88433e-08,'m^2/(molecule*s)'), n=0.652929, Ea=(128.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01251, dn = +|- 0.00160161, dEa = +|- 0.0100869 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0053348 1.64224177 12.60363058 +Pt 2.83198915 1.61973624 12.59379914 +Pt 5.68904436 1.6369893 12.59433458 +Pt 1.4360096 4.09624853 12.57898491 +Pt 4.27598989 4.14100585 12.5728218 +Pt 7.08361809 4.09954499 12.62192626 +Pt 2.8358025 6.5753052 12.64319335 +Pt 5.72236561 6.53840319 12.71409589 +Pt 8.50915381 6.55305099 12.61935614 +Pt 0.06406749 0.00039318 14.95091912 +Pt 2.89234994 0.02795143 15.13677296 +Pt 5.7428428 -0.04756969 15.01982476 +Pt 1.44172626 2.46457304 14.90797144 +Pt 4.2343209 2.52572031 14.80535916 +Pt 7.16100536 2.44895655 14.99537727 +Pt 2.8603225 4.92375465 14.91481017 +Pt 5.72444875 4.93660183 15.18212828 +Pt 8.55604764 4.8856661 14.89728499 +N 5.36240478 2.67715092 17.38254124 +C 5.57349175 3.17672217 16.200169 +H 5.80925196 3.04589843 18.21772878 +H 4.85940622 1.49372662 17.23735721 +O 4.16011909 -1.41802444 18.43790215 +C 4.28428576 -0.7092426 17.5147039 +C 4.43044945 0.27389376 16.60515974 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 431, +label = "CC[Pt] + C=C[Pt] <=> CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16949e-14,'m^2/(molecule*s)'), n=1.63039, Ea=(53.8926,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01612, dn = +|- 0.00206009, dEa = +|- 0.0129744 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01077171 1.6105569 12.61846946 +Pt 2.82780315 1.633759 12.58663795 +Pt 5.66320019 1.60392308 12.63657529 +Pt 1.38730364 4.07550832 12.55794543 +Pt 4.26895317 4.07747519 12.60915606 +Pt 7.04227666 4.10786008 12.63659398 +Pt 2.82822311 6.53637381 12.59613014 +Pt 5.65534773 6.53023645 12.648153 +Pt 8.51833808 6.55379429 12.63415276 +Pt -0.00375295 0.03294055 15.00186354 +Pt 2.85714876 0.01485945 14.90836571 +Pt 5.71161887 -0.02723955 15.15496278 +Pt 1.41657066 2.46022689 14.91120499 +Pt 4.24666892 2.42890275 14.92089584 +Pt 7.0633156 2.49864733 14.91256194 +Pt 2.80029461 4.84373043 14.8198989 +Pt 5.62128526 4.9393486 15.17897292 +Pt 8.49013967 4.90406363 14.91382631 +C 6.3886275 5.51135415 18.09274309 +C 5.28018672 5.10593375 17.15300779 +H 6.01538058 5.62241786 19.11702907 +H 6.87936701 6.43567075 17.77976881 +H 7.15265773 4.72490948 18.09174172 +H 4.62994793 4.31022418 17.53055281 +H 4.43088127 6.08315836 17.18768394 +C 6.54698879 -0.28588588 17.10035676 +C 8.00669528 -0.11171418 16.92585422 +H 6.11102522 0.47624405 17.75355405 +H 6.23125928 -1.28742224 17.40144255 +H 8.5526292 0.55453516 17.60011977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 432, +label = "C=CC[Pt] + CC(O)=[Pt] <=> C=CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35679e-10,'m^2/(molecule*s)'), n=0.242563, Ea=(52.8638,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03446, dn = +|- 0.00436492, dEa = +|- 0.0274902 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03242293 1.62487751 12.66680319 +Pt 2.81667091 1.63447884 12.57777722 +Pt 5.6670095 1.64258218 12.62813869 +Pt 1.40243529 4.08655529 12.57843364 +Pt 4.23583452 4.08871898 12.58750416 +Pt 7.06331182 4.05852682 12.63238489 +Pt 2.8386016 6.54997465 12.63459018 +Pt 5.6285494 6.55401876 12.6221733 +Pt 8.48174789 6.53519522 12.56785782 +Pt -0.03533688 -0.03233098 15.16844845 +Pt 2.81943751 -0.00341359 14.90205182 +Pt 5.61289417 -0.02011694 14.89922035 +Pt 1.40075203 2.45014857 14.89791922 +Pt 4.19958058 2.44976411 14.89905771 +Pt 7.04292221 2.45505319 15.1154757 +Pt 2.7940043 4.88506177 14.90556528 +Pt 5.63017121 4.91927386 14.90564511 +Pt 8.476267 4.91617502 14.90733793 +C 5.95012242 2.33672684 17.95238081 +C 7.09778207 2.47838797 17.08103374 +C 5.86095838 3.01817862 19.11379295 +H 5.1260366 1.71074856 17.62343252 +H 7.93508129 3.03470067 17.51257437 +H 7.81755207 1.14225108 17.25313598 +H 4.96936452 2.96734537 19.72699674 +H 6.65700011 3.67285883 19.4510134 +O 1.19951914 0.37494298 17.80610632 +C -0.78464147 -0.87939077 18.08230556 +C -0.03379736 0.12694736 17.2377861 +H -1.82409484 -0.9600245 17.76409683 +H -0.31204989 -1.86122686 17.99332338 +H -0.74482249 -0.5670491 19.13218399 +H 1.73124256 0.90350632 17.17508237 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 433, +label = "NC[Pt] + vacantX <=> N[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.51775e-13,'m^2/(molecule*s)'), n=1.75467, Ea=(154.266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.086, dn = +|- 0.0106288, dEa = +|- 0.06694 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01551454 1.62163162 12.61949824 +Pt 2.84497739 1.64233029 12.58560975 +Pt 5.67410365 1.64380357 12.5901068 +Pt 1.42490048 4.09141106 12.56706278 +Pt 4.27256046 4.10129505 12.62350404 +Pt 7.07481561 4.10344857 12.61330823 +Pt 2.85838799 6.55396121 12.62054485 +Pt 5.65701937 6.52909676 12.68520872 +Pt 8.50228934 6.54622146 12.5779818 +Pt 0.00869931 0.03837784 15.10059598 +Pt 2.8755229 0.03990049 14.90738392 +Pt 5.66541547 0.02009101 14.90099776 +Pt 1.44251588 2.48742526 14.91277891 +Pt 4.25133947 2.4580266 14.92585984 +Pt 7.11229132 2.46400314 14.90031498 +Pt 2.8089487 4.91416862 14.8899026 +Pt 5.67799089 4.9591855 15.06499805 +Pt 8.53507124 4.92639509 14.90130927 +N 4.22126079 7.37203509 17.13652908 +C 5.63006183 4.54693603 16.90621195 +H 6.54343303 4.42255757 17.48768532 +H 4.69106519 4.48797406 17.4520799 +H 4.75122337 8.17893006 17.47137356 +H 3.25834781 7.52154948 17.44506233 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 434, +label = "C=CC[Pt] + ON=[Pt] <=> C=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.13512e-14,'m^2/(molecule*s)'), n=1.59113, Ea=(124.52,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0133, dn = +|- 0.00170179, dEa = +|- 0.0107179 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01984286 1.6194602 12.66643197 +Pt 2.82753173 1.63309117 12.57704004 +Pt 5.67338559 1.63822333 12.62234025 +Pt 1.40917674 4.08359005 12.57898668 +Pt 4.24483274 4.08883444 12.58450214 +Pt 7.07774404 4.05109697 12.62927001 +Pt 2.84325145 6.5448459 12.62749416 +Pt 5.63650957 6.5501803 12.63167317 +Pt 8.48450655 6.53200078 12.56583308 +Pt 0.00711489 0.0211482 15.0844319 +Pt 2.85040779 0.00392641 14.90622418 +Pt 5.62503414 -0.0130655 14.8880662 +Pt 1.4302851 2.46900748 14.89565199 +Pt 4.22618203 2.45829921 14.89771475 +Pt 7.06143239 2.48646166 15.11899869 +Pt 2.81679588 4.88714813 14.90422729 +Pt 5.66546174 4.90592122 14.90058663 +Pt 8.49831876 4.92556934 14.91576401 +C 5.96918443 2.36628969 17.96400012 +C 7.15523766 2.36507597 17.12105652 +C 5.89853241 3.07008044 19.11283085 +H 5.10855632 1.78963253 17.63563322 +H 8.00331069 2.91690314 17.54104585 +H 7.62364285 1.10204522 17.21855728 +H 4.99152993 3.08567039 19.70522553 +H 6.7322602 3.66934684 19.46456306 +O 0.93959872 0.09581568 17.76782558 +N -0.2597836 0.03015673 17.0448105 +H 0.66574759 -0.07992339 18.68908974 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 435, +label = "OC[Pt] + O=C=C=[Pt] <=> OC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.99162e-14,'m^2/(molecule*s)'), n=1.70895, Ea=(200.306,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02276, dn = +|- 0.00289891, dEa = +|- 0.0182573 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00242332 1.61888469 12.61059721 +Pt 2.82515533 1.63423411 12.5791587 +Pt 5.66112414 1.63454025 12.59214223 +Pt 1.41466897 4.0833184 12.57520905 +Pt 4.26097226 4.09093443 12.62369503 +Pt 7.06131622 4.09509664 12.61989875 +Pt 2.84184206 6.54563441 12.62305856 +Pt 5.65399471 6.52266863 12.63601367 +Pt 8.49278358 6.53841919 12.58248584 +Pt -0.04204477 0.01121666 14.97666831 +Pt 2.84860919 -0.00460491 14.89413198 +Pt 5.6281147 -0.00476382 14.9186685 +Pt 1.41661958 2.47491132 14.91735315 +Pt 4.22637147 2.43134372 14.91359507 +Pt 7.06256257 2.46298718 14.90647453 +Pt 2.80445167 4.88304781 14.90244255 +Pt 5.66597135 4.86007133 15.0939675 +Pt 8.50311707 4.9022887 14.91645134 +O 6.72879093 4.78734931 17.87576104 +C 5.58623077 4.9779965 17.16142531 +H 4.7982488 4.36719266 17.60877956 +H 5.2116887 6.15178576 17.17149176 +H 7.46091931 5.28217084 17.46069364 +O -0.5979857 1.04762833 19.0078206 +C -0.24254547 0.61464468 17.96907119 +C 0.31703363 0.12496505 16.88096553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 436, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74497e-14,'m^2/(molecule*s)'), n=1.73679, Ea=(110.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02028, dn = +|- 0.00258625, dEa = +|- 0.0162881 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01538375 1.64511511 12.59484919 +Pt 2.81300376 1.64055224 12.59354758 +Pt 5.64612483 1.63683756 12.58770979 +Pt 1.3923846 4.04546363 12.63746149 +Pt 4.25280528 4.10459717 12.63966739 +Pt 7.03778672 4.10067816 12.63997636 +Pt 2.7982395 6.52882601 12.56751317 +Pt 5.64611805 6.52515843 12.61513847 +Pt 8.45746447 6.54571888 12.61643603 +Pt -0.09516551 -0.01911615 14.83809971 +Pt 2.86506499 -0.01337633 14.93966105 +Pt 5.64664531 0.00826202 14.92013923 +Pt 1.38017786 2.5181903 15.04460163 +Pt 4.22290237 2.46184193 14.89716691 +Pt 7.03503601 2.45960241 14.91412319 +Pt 2.78870795 4.9183714 14.918659 +Pt 5.62050727 4.91345555 15.18674343 +Pt 8.4739288 4.91231572 14.92106891 +C 4.58052837 4.97327323 18.08544865 +C 5.72280731 5.20168569 17.14546207 +H 4.39045815 3.89281798 18.15402113 +H 3.65294078 5.44164209 17.75061474 +H 4.83076773 5.33376729 19.0892727 +H 6.72196121 4.99773091 17.54407173 +H 5.96283845 6.68092676 17.19980403 +N 1.39027356 1.51771441 16.99055515 +C 1.89243728 0.44532169 16.6470201 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 437, +label = "[Pt]C=CC#[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84963e-13,'m^2/(molecule*s)'), n=1.57064, Ea=(141.987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01409, dn = +|- 0.00180271, dEa = +|- 0.0113534 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01470803 1.66009528 12.6201891 +Pt 2.85943481 1.65932322 12.59123132 +Pt 5.6819875 1.65122325 12.68595791 +Pt 1.45283344 4.09589661 12.56380809 +Pt 4.28080089 4.07756186 12.64998045 +Pt 7.08823995 4.09311997 12.60221806 +Pt 2.82377456 6.57424675 12.6306554 +Pt 5.66523319 6.52377788 12.59913656 +Pt 8.5306915 6.58281017 12.59551292 +Pt 0.05558679 0.04306322 14.91465424 +Pt 2.84539737 0.01440251 14.87347537 +Pt 5.74450313 -0.03382233 15.15793622 +Pt 1.43239827 2.48369652 14.90194094 +Pt 4.20952716 2.43049984 15.0354755 +Pt 7.1758377 2.5681992 15.10618031 +Pt 2.90318169 4.9431238 14.90268959 +Pt 5.75367602 4.97546418 15.05888711 +Pt 8.60766029 4.96400415 14.81676018 +C 5.63672451 3.20993098 17.51741597 +C 6.52970567 3.92713272 16.6561801 +C 4.68387595 2.47603688 16.87230562 +H 5.83119696 3.11707011 18.58448183 +H 7.3544885 4.41296936 17.17175901 +O 6.85319692 0.24624707 17.85755648 +C 4.85853312 -0.99179763 18.02675653 +C 5.63924212 0.03753369 17.24332583 +H 3.80879524 -0.96650496 17.73797403 +H 4.94190946 -0.75850471 19.09394935 +H 5.26674822 -1.99321932 17.85968128 +H 4.97646687 1.05991823 17.27561835 +H 7.40092452 0.82845167 17.29424002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 438, +label = "CC(C)[Pt] + CO[Pt] <=> CC(C)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.92815e-15,'m^2/(molecule*s)'), n=0.708815, Ea=(28.0039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03406, dn = +|- 0.00431512, dEa = +|- 0.0271765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00874157 1.63364257 12.65926828 +Pt 2.8461129 1.62915598 12.57465048 +Pt 5.69738254 1.63886943 12.62054808 +Pt 1.43002874 4.08368545 12.57211787 +Pt 4.2669086 4.08451978 12.582252 +Pt 7.09987253 4.04560902 12.63491499 +Pt 2.85688434 6.5427441 12.6069466 +Pt 5.65814457 6.54532023 12.62154714 +Pt 8.50094944 6.53151798 12.5672032 +Pt 0.06966287 -0.04337146 14.98501895 +Pt 2.89991763 0.00232933 14.91359554 +Pt 5.68571093 -0.00461289 14.88260746 +Pt 1.46637828 2.46050013 14.88431419 +Pt 4.27149501 2.44884074 14.89128993 +Pt 7.10026853 2.51124146 15.21036316 +Pt 2.86042726 4.88252026 14.89379408 +Pt 5.71716991 4.88933084 14.90475677 +Pt 8.54720653 4.9262984 14.90442224 +C 7.94797279 3.45142852 17.98219943 +C 5.81176952 2.12261151 17.95995118 +C 7.11430744 2.42282483 17.25300646 +H 7.9986526 3.19750477 19.05002094 +H 7.47927016 4.44484729 17.91139925 +H 8.96475909 3.52995253 17.59672193 +H 5.2847986 1.26265279 17.54386437 +H 6.00367686 1.93400564 19.0252208 +H 5.13418219 2.98826954 17.90749701 +H 7.84261113 1.24256878 17.20319067 +O 0.03476768 0.25516077 17.13593522 +C -0.29589547 -0.78025306 18.07646164 +H 0.39724709 -1.61114656 17.92549195 +H -0.16215548 -0.38013834 19.08690064 +H -1.32181233 -1.14050525 17.94352988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 439, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.18139e-18,'m^2/(molecule*s)'), n=1.63656, Ea=(16.8868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01816, dn = +|- 0.00231925, dEa = +|- 0.0146065 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03036584 1.63831843 12.62151738 +Pt 2.85209928 1.64113024 12.63278362 +Pt 5.64739534 1.64072771 12.63043804 +Pt 1.41118283 4.07557324 12.58174504 +Pt 4.24297035 4.06190654 12.61169573 +Pt 7.06973823 4.0672447 12.60766546 +Pt 2.82747696 6.53284095 12.57943917 +Pt 5.6546968 6.54323892 12.57199733 +Pt 8.48245302 6.53302332 12.57721336 +Pt -0.00890265 -0.04021547 14.91986443 +Pt 2.80047544 -0.03961658 14.92131128 +Pt 5.63960877 -0.03183549 14.88713458 +Pt 1.39702147 2.43318564 14.90723506 +Pt 4.17383135 2.4214572 15.09992934 +Pt 7.09745038 2.43837281 14.98458052 +Pt 2.80581274 4.89817932 14.89697537 +Pt 5.63962455 4.91224315 14.88356166 +Pt 8.48831406 4.90589901 14.89324002 +O 6.72899332 2.29802581 17.1136922 +C 7.56826252 2.80582442 18.16738392 +C 7.36113575 4.28443752 18.47566657 +H 7.35990735 2.19362142 19.05591956 +H 8.60259221 2.60859463 17.86322572 +H 7.5728671 4.90607419 17.60039626 +H 6.33604658 4.48132977 18.79995418 +H 8.0332778 4.59006255 19.28434628 +N 3.6138145 3.52167645 17.84762281 +C 4.14644778 2.44868516 17.20569607 +H 3.76139051 1.51814901 17.62828118 +H 5.51101138 2.44234812 17.19042765 +H 3.81512187 4.45529957 17.51050175 +H 2.80118356 3.43631229 18.44427275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 440, +label = "C=C(C)[Pt] + CC=C[Pt] <=> C=C(C)C=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09835e-06,'m^2/(molecule*s)'), n=-0.0690197, Ea=(33.5292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0008, dn = +|- 0.000102958, dEa = +|- 0.000648426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01493668 1.60154449 12.61945079 +Pt 2.84513311 1.63130045 12.5687234 +Pt 5.68016599 1.64051274 12.57445191 +Pt 1.45326952 4.07908873 12.59550883 +Pt 4.2751226 4.10404178 12.65271657 +Pt 7.04858522 4.10128494 12.66012008 +Pt 2.85383117 6.52918553 12.60310051 +Pt 5.67049711 6.51431286 12.65073858 +Pt 8.50628254 6.53046976 12.5698673 +Pt 0.03225777 -0.04597812 15.02479213 +Pt 2.89930608 0.02180662 14.88116877 +Pt 5.68803713 0.00993425 14.87387257 +Pt 1.45768423 2.41943968 14.92186936 +Pt 4.27944828 2.43758362 14.87470986 +Pt 7.14079117 2.40445939 14.92068706 +Pt 2.7890122 4.88846436 15.00360098 +Pt 5.81553805 4.88080208 15.26264704 +Pt 8.56950225 4.87228134 14.87043488 +C 7.05297025 5.72698706 18.08936672 +C 5.92766931 3.52014317 17.91606775 +C 6.16141207 4.73526136 17.37229913 +H 6.48731086 6.25731454 18.8634098 +H 7.48236756 6.47425614 17.41992218 +H 7.86846748 5.1949084 18.58260496 +H 6.42351349 3.24311096 18.84501548 +H 5.24998737 2.7899815 17.49267019 +C 2.38366313 5.89138473 17.95333463 +C 3.3315608 5.15356135 17.02493323 +C 4.5994618 5.82332903 16.70512964 +H 1.44073044 5.35458781 18.0304967 +H 2.83217605 5.93291497 18.95615486 +H 2.18016548 6.91315381 17.6236668 +H 3.44943915 4.11875933 17.33992541 +H 4.90795435 6.66735351 17.32477363 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 441, +label = "CC[Pt] + ON[Pt] <=> ON=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22456e-16,'m^2/(molecule*s)'), n=1.59886, Ea=(109.516,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00826, dn = +|- 0.00106021, dEa = +|- 0.00667719 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00409781 1.59009116 12.63533406 +Pt 2.82507207 1.61470123 12.58845476 +Pt 5.65962361 1.60993454 12.59145342 +Pt 1.4067747 4.0608401 12.57391148 +Pt 4.24779412 4.06609514 12.60466935 +Pt 7.06386232 4.0695484 12.59646198 +Pt 2.84392909 6.52378882 12.63291293 +Pt 5.64556458 6.51819637 12.62641507 +Pt 8.49357365 6.51306729 12.57970992 +Pt 0.01037055 -0.08443443 15.07151408 +Pt 2.84518988 -0.05615607 14.89276284 +Pt 5.63249032 -0.05781248 14.91337322 +Pt 1.41093065 2.40734864 14.92941835 +Pt 4.23175197 2.38824959 14.9170806 +Pt 7.05855189 2.40908447 14.91176356 +Pt 2.79610669 4.8229442 14.89924851 +Pt 5.6599364 4.82023992 14.96615878 +Pt 8.49108911 4.84228484 14.91637603 +C 4.50295326 4.23502312 18.58206503 +C 5.62124693 4.9614667 17.9040696 +H 4.07385617 3.46357522 17.94085174 +H 3.70527296 4.90291326 18.91943886 +H 4.90102569 3.73510748 19.47892825 +H 6.32704463 4.34511063 17.35623866 +H 6.11806958 5.76494706 18.45036228 +O 0.70642541 0.68799652 17.76834673 +N 0.01425276 -0.26663166 17.04479745 +H 0.53329977 -1.26568337 17.29450349 +H 0.93779167 1.41598652 17.13644943 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 442, +label = "[Pt]=CCC#[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23035e-07,'m^2/(molecule*s)'), n=0.713582, Ea=(137.732,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03589, dn = +|- 0.0045424, dEa = +|- 0.0286079 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03278749 1.64687295 12.62428352 +Pt 2.82340825 1.63879494 12.54620991 +Pt 5.68933424 1.62899521 12.6198805 +Pt 1.45359273 4.09967519 12.61058152 +Pt 4.23999879 4.07412673 12.65244759 +Pt 7.0855109 4.08742966 12.6245798 +Pt 2.79714199 6.51936178 12.74307462 +Pt 5.62211403 6.49902729 12.60339652 +Pt 8.51821939 6.55346011 12.58401297 +Pt 0.04456137 0.06882405 14.95214626 +Pt 2.78651858 -0.01113454 14.79773387 +Pt 5.78307233 0.03063554 15.1095383 +Pt 1.42356735 2.47663312 14.90079183 +Pt 4.20160009 2.39362796 14.88200739 +Pt 7.20209376 2.53427126 15.13421255 +Pt 2.91475595 4.95456846 15.27559192 +Pt 5.82587619 4.95334329 15.10057208 +Pt 8.65109422 4.97777716 14.86964472 +C 5.22932505 3.5455642 17.30861564 +C 6.56695639 3.71116163 16.69340964 +C 4.35642679 3.9345142 16.16226702 +H 5.06032469 3.97955407 18.29589193 +H 5.07007396 2.24918729 17.28180432 +H 7.37949399 4.05237715 17.33425476 +N 4.748622 1.12225491 16.51637092 +H 3.95341095 0.62452832 16.94272942 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 443, +label = "CC[Pt] + CC#[Pt] <=> CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.97805e-09,'m^2/(molecule*s)'), n=-0.228783, Ea=(239.181,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03033, dn = +|- 0.00384936, dEa = +|- 0.0242432 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01087199 1.61287722 12.63485723 +Pt 2.81601342 1.6417827 12.57664169 +Pt 5.64960212 1.64283046 12.58572932 +Pt 1.40269541 4.0950742 12.57146305 +Pt 4.24789106 4.10808887 12.62696457 +Pt 7.0438667 4.11282903 12.6204374 +Pt 2.84652821 6.56513159 12.64926631 +Pt 5.63689354 6.53856587 12.65319912 +Pt 8.48380543 6.5436293 12.5766186 +Pt -0.07935161 0.04864592 15.08224771 +Pt 2.82215417 0.01403787 14.88968392 +Pt 5.58034958 0.01978571 14.91432393 +Pt 1.40286939 2.49993148 14.91371658 +Pt 4.20381914 2.45018025 14.89759526 +Pt 7.03785238 2.49703722 14.89278832 +Pt 2.77327523 4.88629168 14.91472044 +Pt 5.65806695 4.87989522 15.10786195 +Pt 8.48525041 4.91816078 14.91987851 +C 4.90728778 4.08369998 18.00391726 +C 5.62781452 5.06966934 17.11852427 +H 3.86648999 3.94132256 17.70525161 +H 4.94166472 4.40918887 19.05125118 +H 5.39709991 3.105535 17.93957343 +H 6.59801973 5.393992 17.50958643 +H 4.99542829 6.15469178 17.19280898 +C -0.66242529 0.37603272 18.15677353 +C -0.05453627 -0.10195278 16.90704654 +H -1.30520752 1.23516013 17.94319625 +H -1.26153838 -0.42138033 18.61577824 +H 0.11769737 0.66541183 18.87163861 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 444, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.98493e-15,'m^2/(molecule*s)'), n=2.04984, Ea=(82.0079,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00265, dn = +|- 0.000340678, dEa = +|- 0.00214558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03497634 1.66695945 12.63781201 +Pt 2.81521612 1.63081715 12.55992556 +Pt 5.67824398 1.65615906 12.60362645 +Pt 1.43013473 4.08795901 12.5625494 +Pt 4.27919162 4.10758137 12.62598192 +Pt 7.05034394 4.09513782 12.65164182 +Pt 2.8401769 6.54635837 12.57663274 +Pt 5.66813834 6.49888574 12.65871971 +Pt 8.49600495 6.55638276 12.56278927 +Pt 0.01156508 0.02526315 14.89162865 +Pt 2.84905867 0.0376376 14.90677118 +Pt 5.67107368 0.01001113 14.88320417 +Pt 1.44137631 2.46248298 14.91135827 +Pt 4.20695056 2.44739152 14.84683643 +Pt 7.09902797 2.44180749 15.09508771 +Pt 2.8367308 4.91930687 14.87672986 +Pt 5.68522798 4.94152626 15.35602663 +Pt 8.54122406 4.93816955 14.81479224 +C 7.81524528 4.66658671 17.76782867 +C 6.47807291 2.61499114 17.15908136 +C 6.68357695 4.01628015 17.00035038 +H 7.55509984 4.63746258 18.83367746 +H 7.97833851 5.7079882 17.49943252 +H 8.74339698 4.10354969 17.63344148 +H 7.1805161 2.08774345 17.80701545 +H 5.46504157 2.22775426 17.19502046 +O 4.05395747 4.4220928 17.74832583 +O 5.3977073 6.23906688 17.99929752 +C 5.11771295 5.22197601 17.40019012 +H 3.61230621 4.87093752 18.49429949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 445, +label = "CC[Pt] + [Pt]N=O <=> CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.45539e-12,'m^2/(molecule*s)'), n=1.41559, Ea=(128.573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01652, dn = +|- 0.00211047, dEa = +|- 0.0132917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01245488 1.62033955 12.57578348 +Pt 2.83552685 1.5984984 12.61782194 +Pt 5.67296484 1.62720699 12.58426399 +Pt 1.43031367 4.07577664 12.56199081 +Pt 4.28164957 4.0956968 12.6241168 +Pt 7.07745974 4.08482882 12.61966205 +Pt 2.83727911 6.52981553 12.57705711 +Pt 5.6816343 6.50558828 12.66756057 +Pt 8.48089249 6.54552195 12.63650152 +Pt 0.00675003 -0.00538817 14.90024406 +Pt 2.91190073 0.0064044 15.06840097 +Pt 5.72299096 -0.01165673 14.91024194 +Pt 1.42638474 2.45344315 14.90417404 +Pt 4.26847948 2.44496665 14.88493267 +Pt 7.11828282 2.41612863 14.90236392 +Pt 2.8257713 4.88923778 14.90262485 +Pt 5.65860458 4.87201254 15.11821664 +Pt 8.54917672 4.86239929 14.88787624 +C 4.70600923 4.67740271 18.0350154 +C 5.8197464 4.7165916 17.04427178 +H 4.39328279 3.62738903 18.1533163 +H 3.82986425 5.25140176 17.73367952 +H 5.0536285 5.01096706 19.02034817 +H 6.77642027 4.33252619 17.41072154 +H 6.40595281 6.37625053 17.32087815 +O 3.62145207 0.19596736 17.90721821 +N 2.79253422 -0.12539935 17.06486911 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 446, +label = "O=CC[Pt] + N[Pt] <=> O=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.04585e-13,'m^2/(molecule*s)'), n=1.66973, Ea=(53.6247,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02143, dn = +|- 0.00273121, dEa = +|- 0.0172011 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00163996 1.63604557 12.57746367 +Pt 2.82646299 1.61457882 12.62747064 +Pt 5.65796573 1.64103816 12.58534365 +Pt 1.41984322 4.08901256 12.5701898 +Pt 4.2616632 4.10421992 12.61856939 +Pt 7.06680186 4.09569256 12.60698567 +Pt 2.83009235 6.54293865 12.57655166 +Pt 5.67630622 6.52702558 12.66631178 +Pt 8.48011358 6.55094169 12.61285011 +Pt -0.04015646 0.02707451 14.89667253 +Pt 2.81844087 0.05963807 15.03406998 +Pt 5.66228727 0.01881868 14.90430634 +Pt 1.3829514 2.4919279 14.91414515 +Pt 4.23003641 2.47977486 14.90044637 +Pt 7.07226764 2.45401926 14.89756928 +Pt 2.78939885 4.92631723 14.91255828 +Pt 5.61959586 4.89022827 15.06254954 +Pt 8.4959721 4.90795531 14.8809323 +O 4.41137467 4.05535573 18.90369433 +C 5.74318254 4.83520255 17.10461672 +C 4.49354649 4.71938981 17.87495901 +H 6.49690269 4.12818651 17.46629864 +H 6.29600521 6.05930225 17.24402237 +H 3.61634086 5.29751628 17.50657287 +N 2.71666193 -0.14108388 17.09814782 +H 2.21118969 0.63222001 17.53366892 +H 3.64365242 -0.17774966 17.52465728 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 447, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.37741e-14,'m^2/(molecule*s)'), n=0.224244, Ea=(167.595,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02313, dn = +|- 0.00294576, dEa = +|- 0.0185523 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 N u0 p1 c0 {12,S} {15,S} {16,S} +12 *2 C u0 p0 c0 {11,S} {13,S} {14,S} {17,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00417677 1.63669094 12.57657192 +Pt 2.84026734 1.63287886 12.58768175 +Pt 5.66580296 1.63141191 12.59234764 +Pt 1.42477437 4.08220405 12.57881672 +Pt 4.27627463 4.09500328 12.63408037 +Pt 7.05766683 4.0984428 12.63921402 +Pt 2.83645715 6.53165861 12.58950815 +Pt 5.67014431 6.51413664 12.62791372 +Pt 8.49877673 6.53625922 12.58622393 +Pt 0.00725716 0.00632406 14.88407337 +Pt 2.84487474 -0.01011179 14.90775072 +Pt 5.67122941 -0.00768273 14.9143348 +Pt 1.4362843 2.44517185 14.90625064 +Pt 4.2626785 2.44631193 14.91852634 +Pt 7.09606726 2.43794428 14.90252645 +Pt 2.84671087 4.89041558 14.90957899 +Pt 5.70266565 4.89453232 15.25252344 +Pt 8.52364959 4.89697532 14.8925257 +O 4.90746011 3.78824538 17.80153661 +C 7.08689575 4.80516063 18.10481211 +C 7.76304179 3.45600696 18.36040417 +C 5.68537526 4.67801609 17.44112684 +H 6.91987359 5.30109863 19.068846 +H 7.71717679 5.46545177 17.50464195 +H 7.93918626 2.91545874 17.42711661 +H 8.73591441 3.61689241 18.83423809 +H 7.1503803 2.82581461 19.00733396 +N 0.26013138 -0.83224856 19.18477432 +C 0.52581425 -0.94355735 17.85059914 +H 1.24966785 -0.23341368 17.46142715 +H -0.34577331 -1.13953028 17.23285885 +H 0.98257291 -0.52007466 19.81527269 +H -0.42419071 -1.45329378 19.59113386 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 448, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.86983e-06,'m^2/(molecule*s)'), n=1.00914, Ea=(130.104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02491, dn = +|- 0.00317018, dEa = +|- 0.0199657 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03957755 1.64422307 12.5897157 +Pt 2.86048874 1.64997477 12.60580118 +Pt 5.62506335 1.67420471 12.63574931 +Pt 1.37308492 4.10050842 12.59273533 +Pt 4.24827158 4.07696619 12.61845869 +Pt 7.05605051 4.11430032 12.6707614 +Pt 2.80896355 6.55886719 12.55228896 +Pt 5.64433766 6.49467474 12.63947001 +Pt 8.47674022 6.5271074 12.60697798 +Pt -0.02003577 0.00426718 14.89737202 +Pt 2.78737529 0.01708529 14.89310664 +Pt 5.63599974 0.02423652 14.87091784 +Pt 1.41552918 2.4149506 14.84270057 +Pt 4.05411362 2.39054132 15.28333737 +Pt 7.23036285 2.3623132 14.93060088 +Pt 2.78481077 4.95696756 14.80578344 +Pt 5.57129447 5.03821141 15.14388391 +Pt 8.50611549 4.93994002 15.03875769 +C 3.84346036 3.2259833 17.36349337 +C 4.99680041 3.77969755 16.75327825 +C 6.00101561 3.15876817 16.106763 +H 3.98489545 2.3979157 18.05283626 +H 2.96439564 3.83714012 17.52394623 +H 8.30009546 4.02246192 17.43494801 +N 8.56953206 5.9510315 17.88179608 +N 8.7475911 4.83731207 17.02251433 +H 9.43500501 6.10917392 18.40233554 +H 8.39024431 6.78208041 17.31914751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 449, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.2559e-14,'m^2/(molecule*s)'), n=0.194978, Ea=(176.075,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02944, dn = +|- 0.0037378, dEa = +|- 0.0235406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0266504 1.66326325 12.56057907 +Pt 2.79945976 1.65148532 12.58431739 +Pt 5.63012703 1.65586777 12.57591497 +Pt 1.38827985 4.11026122 12.58200488 +Pt 4.24257852 4.11955933 12.63690858 +Pt 7.01418266 4.12834995 12.64078517 +Pt 2.80042164 6.55284185 12.5837844 +Pt 5.63453749 6.52047087 12.64916641 +Pt 8.45811585 6.55852881 12.5821248 +Pt -0.06895449 0.09339877 14.85305579 +Pt 2.78103256 0.0646755 14.91385593 +Pt 5.58921203 0.04974833 14.89921489 +Pt 1.34860127 2.49779186 14.9109705 +Pt 4.18058491 2.48553336 14.89683715 +Pt 7.01625612 2.48649543 14.86848806 +Pt 2.73344605 4.92733816 14.89272212 +Pt 5.56933698 5.00405113 15.35766151 +Pt 8.43399382 4.95799363 14.89367462 +O 5.37792116 3.61632964 19.76618405 +C 6.30957056 4.21419022 17.65124433 +C 5.99060907 4.42800629 19.09677792 +H 7.29347416 4.6100618 17.40108526 +H 6.12812414 3.18303589 17.36151302 +H 6.39789276 5.35499267 19.54265498 +O 5.09992684 6.69326223 17.68069714 +O 3.55636711 5.04089734 17.42154484 +C 4.65109555 5.51198113 17.1320918 +H 4.36861093 7.04333542 18.22659138 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 450, +label = "CC(O)[Pt] + O=C(O)O[Pt] <=> CC(O)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.30906e-15,'m^2/(molecule*s)'), n=0.779522, Ea=(69.5694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03905, dn = +|- 0.0049348, dEa = +|- 0.0310792 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01188351 1.64837936 12.6428649 +Pt 2.83850483 1.64100212 12.5757261 +Pt 5.68792591 1.6499462 12.62100172 +Pt 1.423171 4.09704194 12.57965027 +Pt 4.25605808 4.09600597 12.58253532 +Pt 7.09139265 4.0568243 12.63476724 +Pt 2.84973569 6.55435002 12.60578049 +Pt 5.65846544 6.55591106 12.60248867 +Pt 8.49863069 6.5430679 12.57163822 +Pt 0.05298026 -0.0021492 14.95345892 +Pt 2.87826456 0.02843226 14.90934983 +Pt 5.66856569 0.01890603 14.89465173 +Pt 1.44863394 2.49317357 14.8958331 +Pt 4.24926593 2.47477513 14.89417298 +Pt 7.07087488 2.51885687 15.17798372 +Pt 2.84519838 4.91609781 14.90633371 +Pt 5.69158377 4.92419586 14.89426223 +Pt 8.52742661 4.94770216 14.91094075 +O 7.81160385 3.518405 17.84285688 +C 5.78953627 2.3586982 18.04806521 +C 7.06044723 2.54298949 17.27358529 +H 5.17094851 3.26099827 17.99237716 +H 6.04336001 2.19377862 19.10084736 +H 5.22762492 1.50051193 17.68455407 +H 7.75343991 1.38388777 17.20433764 +H 8.65458576 3.61360241 17.35844569 +O 0.82855883 -1.48229155 18.22272531 +O -0.00562843 0.36289945 17.19627847 +O -0.89380021 -0.37140942 19.15349325 +C -0.09476016 -0.49104267 18.25506129 +H 1.40142141 -1.3795902 17.43891321 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 451, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.78057e-15,'m^2/(molecule*s)'), n=1.41861, Ea=(170.078,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06366, dn = +|- 0.00795096, dEa = +|- 0.050075 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {15,S} +13 O u0 p2 c0 {14,D} +14 *2 C u0 p0 c0 {12,S} {13,D} {16,S} +15 H u0 p0 c0 {12,S} +16 *4 X u0 p0 c0 {14,S} +products: +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01124424 1.61582817 12.63073226 +Pt 2.82014018 1.63442057 12.58808733 +Pt 5.65052889 1.63519086 12.58410328 +Pt 1.40438056 4.09320196 12.57939117 +Pt 4.23572379 4.09102731 12.59139495 +Pt 7.06458679 4.10297596 12.57551953 +Pt 2.84185837 6.55544935 12.63446417 +Pt 5.62730288 6.55879469 12.6363952 +Pt 8.47939693 6.54295419 12.58686651 +Pt -0.01618826 -0.01666856 15.2154858 +Pt 2.81678626 0.00609842 14.91949484 +Pt 5.63391981 0.00086162 14.91333718 +Pt 1.39864461 2.4619993 14.89079504 +Pt 4.21537891 2.4566847 14.91197285 +Pt 7.03173522 2.4913234 14.86377791 +Pt 2.79702758 4.8986363 14.90381966 +Pt 5.64506805 4.90942305 14.91303679 +Pt 8.47446892 4.91573618 14.91666814 +C 7.27560031 1.83492976 19.14567726 +C 6.64175044 3.25152193 19.32989443 +C 7.74312548 1.72773234 17.74605562 +H 8.10114306 1.71373269 19.85030847 +H 6.51397541 1.08235744 19.36356085 +H 7.37745086 4.04096424 19.16777618 +H 6.26030964 3.33009714 20.35045383 +H 5.8125532 3.4082838 18.63692725 +H 6.97229671 1.64786404 16.98007004 +H 8.65622357 2.23748793 17.46130392 +O -0.83657929 -1.10754092 17.85251452 +O 1.22153761 -0.20389091 17.8594789 +C 0.1281905 -0.2806585 17.32980732 +H -1.60151012 -1.11692138 17.24307254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 452, +label = "[Pt]C=CC=[Pt] + CC[Pt] <=> [Pt]C=CC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.74833e-11,'m^2/(molecule*s)'), n=0.467786, Ea=(145.933,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04444, dn = +|- 0.00560144, dEa = +|- 0.0352777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {15,D} +11 C u0 p0 c0 {9,D} {14,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01880467 1.6447561 12.58809983 +Pt 2.84390124 1.62720877 12.55798821 +Pt 5.67696048 1.65296823 12.63564869 +Pt 1.39889639 4.09906096 12.59690806 +Pt 4.24281273 4.10535778 12.62048942 +Pt 7.06395387 4.09973336 12.63989085 +Pt 2.81748358 6.54740917 12.60074534 +Pt 5.64919274 6.53346796 12.62027507 +Pt 8.4891019 6.51751905 12.64083779 +Pt -0.05175791 0.05445405 14.9157412 +Pt 2.81157577 0.02257489 14.92262331 +Pt 5.63012394 0.01859395 14.94049059 +Pt 1.4553233 2.42611783 14.85465928 +Pt 4.21891709 2.45713585 14.91857499 +Pt 7.05904191 2.4858349 15.0519166 +Pt 2.75583224 4.91921249 14.92977829 +Pt 5.52324393 4.9867775 15.04915408 +Pt 8.44753479 4.9018096 15.07158607 +C 6.78903784 4.20079946 17.49806878 +C 7.78727476 3.65976702 16.60813201 +C 5.6987304 4.8568937 17.00949892 +H 6.93151537 4.08190296 18.57422613 +H 4.94982807 5.29986488 17.66091143 +H 8.6376988 3.15902418 17.12170707 +C 2.18041975 3.73637694 18.61249015 +C 1.46826034 2.46904755 18.4255389 +H 1.69125375 4.40099507 19.32524908 +H 2.299189 4.27217805 17.64525058 +H 3.21849567 3.55482539 18.93161871 +H 0.59422696 2.21118321 19.00939255 +H 1.89660686 1.68880949 17.80856751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 453, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16886e-09,'m^2/(molecule*s)'), n=1.36285, Ea=(209.384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02095, dn = +|- 0.00267157, dEa = +|- 0.0168255 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02163102 1.5922313 12.66242192 +Pt 2.80878676 1.63042759 12.61965378 +Pt 5.63955199 1.66949716 12.55347169 +Pt 1.42195531 4.10514521 12.60548542 +Pt 4.21927508 4.12978675 12.62130091 +Pt 7.03988624 4.10263096 12.58869752 +Pt 2.83062362 6.54929404 12.60562961 +Pt 5.64913328 6.56416059 12.6659404 +Pt 8.44818122 6.56167731 12.60042711 +Pt -0.07301616 0.09539576 15.1678731 +Pt 2.91445377 0.15038118 15.08247935 +Pt 5.63733078 0.09226847 14.80889658 +Pt 1.3482356 2.4942102 14.9123463 +Pt 4.23206416 2.53830918 14.88767969 +Pt 7.04055139 2.50107934 14.91728116 +Pt 2.64112847 4.89469997 15.04642692 +Pt 5.68297369 4.89887294 14.96628566 +Pt 8.42499646 4.91653264 14.87601092 +C 2.48161776 5.43893821 17.16446549 +C 3.6572097 6.01319933 16.63910614 +C 5.00460224 5.84128479 16.57882484 +H 2.59423007 4.58136012 17.82415235 +H 1.59358375 6.03810064 17.31727319 +H 6.03947905 6.494406 17.20412757 +O 7.71216363 8.1350275 17.83812047 +C 7.07725804 7.36081106 16.97815259 +H 7.46196198 7.90350608 18.75178985 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 454, +label = "O=CC[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.5741e-18,'m^2/(molecule*s)'), n=1.66756, Ea=(45.2139,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03019, dn = +|- 0.00383164, dEa = +|- 0.0241316 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00365372 1.63445661 12.60928527 +Pt 2.83405823 1.65150359 12.58105156 +Pt 5.66557682 1.65525224 12.58477896 +Pt 1.4220711 4.10518512 12.57672565 +Pt 4.26833398 4.11415362 12.62671495 +Pt 7.06934257 4.11729864 12.60851785 +Pt 2.83735356 6.55749277 12.60469928 +Pt 5.64761664 6.54321015 12.66324438 +Pt 8.48965057 6.55410962 12.57539738 +Pt -0.00208325 0.07286566 14.97613214 +Pt 2.8535761 0.04595256 14.89988667 +Pt 5.64267935 0.04099779 14.89518838 +Pt 1.43477946 2.51282512 14.91060481 +Pt 4.24149701 2.47423267 14.910703 +Pt 7.0826236 2.5034174 14.89386399 +Pt 2.82649287 4.92744573 14.90383554 +Pt 5.67533539 4.91206952 15.10492546 +Pt 8.51816252 4.94608105 14.90507191 +O 3.86487824 4.1254013 18.3367693 +C 5.90881074 4.80638082 17.18801193 +C 4.54417328 4.94487713 17.77998063 +H 6.52445148 5.66433134 17.45992174 +H 6.36078566 3.85147015 17.4718086 +H 4.18115701 6.24146067 17.55407652 +O -0.10903119 0.03508431 17.13288375 +H -0.98819035 0.37189153 17.38566603 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 455, +label = "OCC#[Pt] + N=[Pt] <=> ON[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2313e-12,'m^2/(molecule*s)'), n=1.11263, Ea=(235.681,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01447, dn = +|- 0.00185104, dEa = +|- 0.0116578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00087614 1.65033637 12.60126229 +Pt 2.84119742 1.65104796 12.5993662 +Pt 5.6654866 1.64061757 12.61906881 +Pt 1.41922242 4.10219572 12.59214933 +Pt 4.25378387 4.10467903 12.6066694 +Pt 7.07501848 4.10937538 12.60330851 +Pt 2.81248545 6.56960379 12.64877097 +Pt 5.6610653 6.52065598 12.61524303 +Pt 8.51292057 6.5654477 12.63136359 +Pt 0.03448573 0.0377655 14.92879546 +Pt 2.80845354 0.03309086 14.91257283 +Pt 5.65791684 0.02950494 15.0974187 +Pt 1.43086598 2.48821249 14.92412091 +Pt 4.19884022 2.47028573 14.97276474 +Pt 7.16426429 2.47745075 14.94985373 +Pt 2.82249675 4.94105838 14.91051287 +Pt 5.66667934 4.99776615 15.11403912 +Pt 8.51714393 4.94510705 14.91107227 +O 6.2554739 1.30138197 17.78865731 +C 5.74232738 2.99184205 17.51938523 +C 5.67971024 3.23101883 16.09627693 +H 4.80637923 2.95542867 18.07282031 +H 6.56624929 3.45016796 18.06493505 +H 7.12510279 1.29432412 17.31501083 +N 5.58652446 0.09599646 17.14081781 +H 4.6165042 0.2713137 17.43058262 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 456, +label = "CN[Pt] + C[Pt] <=> CN=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11467e-13,'m^2/(molecule*s)'), n=1.81474, Ea=(129.245,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02856, dn = +|- 0.00362812, dEa = +|- 0.0228498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00035703 1.63488403 12.58710563 +Pt 2.88134152 1.63685735 12.63803418 +Pt 5.67518471 1.64782668 12.63388879 +Pt 1.40648406 4.07959659 12.57186038 +Pt 4.25031251 4.08468872 12.60055902 +Pt 7.07266681 4.07094243 12.63344207 +Pt 2.83294316 6.55025713 12.57208643 +Pt 5.6854546 6.49449434 12.63835196 +Pt 8.50251599 6.5346633 12.5879056 +Pt 0.0186547 -0.02380669 14.9001963 +Pt 2.83616861 -0.0028718 14.93670817 +Pt 5.6469787 0.01451158 14.91037387 +Pt 1.44885813 2.45020491 14.89890959 +Pt 4.189396 2.46948009 15.03717911 +Pt 7.22394713 2.37375827 14.98954118 +Pt 2.75004505 4.95285148 14.85605507 +Pt 5.61376912 4.94480053 15.0417635 +Pt 8.47542557 4.91589378 14.90789478 +N 5.07207077 3.60333412 16.49422629 +C 4.32891175 4.02203207 17.68262038 +H 4.97267853 4.67147293 18.28765515 +H 3.40671656 4.56427392 17.4449061 +H 4.07356433 3.13181116 18.26926484 +H 6.29719152 2.90941514 16.77216661 +C 7.28616596 2.35919111 17.42317565 +H 7.52637317 3.25798878 17.99721772 +H 8.22771496 1.86125533 17.19198392 +H 6.66946985 1.65623514 17.9877541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 457, +label = "CC[Pt] + ON=[Pt] <=> CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77525e-11,'m^2/(molecule*s)'), n=0.601943, Ea=(100.053,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01247, dn = +|- 0.0015968, dEa = +|- 0.0100566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *1 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00765878 1.61175986 12.62891816 +Pt 2.82131603 1.63404249 12.57716926 +Pt 5.65542134 1.62748117 12.58819899 +Pt 1.4026551 4.08311907 12.56733669 +Pt 4.25420441 4.09275161 12.62905126 +Pt 7.04188986 4.0976378 12.62880713 +Pt 2.84333894 6.5438692 12.63312078 +Pt 5.63918659 6.52551728 12.65161357 +Pt 8.48702369 6.52915052 12.57551611 +Pt -0.01669986 -0.03389011 15.06988884 +Pt 2.83822256 -0.00470026 14.88227089 +Pt 5.62386022 -0.01843864 14.90712477 +Pt 1.40867448 2.4443675 14.92472511 +Pt 4.22020845 2.42205373 14.90186069 +Pt 7.05480216 2.44201964 14.90346472 +Pt 2.78026485 4.86149237 14.89693382 +Pt 5.66083057 4.87529668 15.13841322 +Pt 8.49279235 4.88078332 14.91226846 +C 5.01386816 4.05767513 18.0365136 +C 5.64061525 5.06035117 17.11117754 +H 4.01220062 3.75686426 17.72631115 +H 4.97700309 4.44872208 19.05979873 +H 5.64140689 3.15527405 18.04898936 +H 6.53943641 5.54544184 17.50674289 +H 4.78821406 6.1552758 17.26762062 +O 0.70955186 0.79450797 17.74465544 +N -0.00984905 -0.15948496 17.07197534 +H 1.06320479 1.4394653 17.07126099 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 458, +label = "CCC[Pt] + CC#[Pt] <=> CCC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04129e-13,'m^2/(molecule*s)'), n=1.78177, Ea=(238.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02958, dn = +|- 0.00375633, dEa = +|- 0.0236572 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01922645 1.60492313 12.6496547 +Pt 2.82178671 1.60959779 12.57830817 +Pt 5.67379581 1.61656948 12.62753896 +Pt 1.40688227 4.06638928 12.578657 +Pt 4.24048758 4.06284588 12.58539266 +Pt 7.07427988 4.03509032 12.62183598 +Pt 2.8515087 6.52765028 12.64511222 +Pt 5.63321771 6.52803398 12.62886726 +Pt 8.48391889 6.51326419 12.57231298 +Pt -0.0460302 -0.10029085 15.06577548 +Pt 2.84112941 -0.05615823 14.91610458 +Pt 5.59367917 -0.06724741 14.90907356 +Pt 1.40756154 2.42554744 14.89542147 +Pt 4.20425582 2.39690454 14.89904459 +Pt 7.03260962 2.4171011 15.1183763 +Pt 2.79161688 4.81283283 14.91463344 +Pt 5.65850536 4.82546884 14.89510147 +Pt 8.47736298 4.86250968 14.92106727 +C 5.97061098 1.93881833 17.98747075 +C 6.26930017 1.99458908 19.49385428 +C 7.17272365 2.27127043 17.13130981 +H 5.56814627 0.95841763 17.70422712 +H 5.174097 2.65466401 17.74115702 +H 7.08327478 1.31997469 19.77211592 +H 5.3871953 1.70628752 20.07052058 +H 6.55802475 3.00365843 19.79965499 +H 7.81266955 3.06105079 17.54441707 +H 7.96715684 1.2963819 17.21679849 +C 0.17733381 -0.74420922 18.11183515 +C 0.06513652 0.07493024 16.89341301 +H -0.8190761 -0.88825527 18.55129003 +H 0.58964476 -1.7234804 17.84595985 +H 0.81488784 -0.2619205 18.8614554 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 459, +label = "CC[Pt] + OO[Pt] <=> CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26664e-17,'m^2/(molecule*s)'), n=1.79821, Ea=(53.4363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03099, dn = +|- 0.00393176, dEa = +|- 0.0247621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01006573 1.62836845 12.6123816 +Pt 2.83843697 1.64636749 12.57634226 +Pt 5.67436318 1.64959751 12.58504904 +Pt 1.41816856 4.09567892 12.57134916 +Pt 4.26860506 4.10995444 12.6190363 +Pt 7.06308743 4.11841403 12.63848631 +Pt 2.84699534 6.55497769 12.60325752 +Pt 5.66194222 6.53085676 12.64675789 +Pt 8.50036525 6.54760563 12.58016402 +Pt 0.01486968 0.08329089 14.9606614 +Pt 2.87801273 0.04044054 14.89358909 +Pt 5.67424353 0.03093703 14.90720839 +Pt 1.46113438 2.50338502 14.91386113 +Pt 4.26620617 2.46680063 14.89632125 +Pt 7.10648096 2.4890053 14.90799514 +Pt 2.84796845 4.91805951 14.8913152 +Pt 5.74455537 4.8941968 15.13138648 +Pt 8.55917404 4.93678594 14.92040756 +C 5.18478906 3.96763445 18.02988097 +C 5.81076855 4.98547454 17.12411894 +H 4.19898006 3.6380055 17.70056108 +H 5.09534945 4.38660935 19.04143171 +H 5.83807272 3.08574862 18.11042268 +H 6.7706956 5.35413599 17.49719133 +H 4.98784564 6.14163687 17.18024299 +O -1.00233264 -0.20612275 18.00683169 +O 0.19508416 -0.17970854 17.16622696 +H -1.65393946 -0.62806788 17.40482092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 460, +label = "C=CC#[Pt] + C[Pt] <=> C=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.0331e-20,'m^2/(molecule*s)'), n=2.62378, Ea=(237.812,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0152, dn = +|- 0.00194317, dEa = +|- 0.012238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.000754 1.59006028 12.62864731 +Pt 2.8286005 1.62500553 12.58057352 +Pt 5.66092095 1.62313836 12.58997719 +Pt 1.40935999 4.06825226 12.56508406 +Pt 4.2698903 4.08600863 12.63760134 +Pt 7.05475261 4.08669662 12.62928695 +Pt 2.8415877 6.53073382 12.6159399 +Pt 5.646709 6.51567991 12.6565278 +Pt 8.48954876 6.5275188 12.57965594 +Pt -0.01571548 0.0087926 15.0807291 +Pt 2.84328418 -0.00410081 14.90061341 +Pt 5.63954291 -0.02708257 14.90617698 +Pt 1.42155586 2.44699248 14.92118196 +Pt 4.22644558 2.39246752 14.91439128 +Pt 7.08956511 2.41060424 14.9036213 +Pt 2.77931527 4.86625486 14.89063278 +Pt 5.65905574 4.8414635 15.07392033 +Pt 8.51869653 4.87643915 14.90714494 +C 6.31531458 4.57698661 18.09659718 +C 6.07514008 5.0247845 19.35539498 +C 5.63164858 4.99975693 16.933389 +H 7.05832085 3.79761538 17.92100516 +H 5.34198318 5.79774006 19.55095126 +H 6.61686723 4.62513631 20.20215195 +C 0.01869024 -0.17510891 17.06340814 +H -0.93684654 -0.36313089 17.55865986 +H 0.69136484 0.49413503 17.60245066 +H 0.57880664 -1.32537088 17.21656766 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 461, +label = "[Pt]CCC#[Pt] + O=C[Pt] <=> [Pt]=CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.08207e-11,'m^2/(molecule*s)'), n=0.410601, Ea=(206.431,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00803, dn = +|- 0.00102981, dEa = +|- 0.00648572 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03005171 1.64127197 12.65011808 +Pt 2.83355003 1.63690492 12.59042057 +Pt 5.66751043 1.63650511 12.6479298 +Pt 1.41290633 4.08831304 12.5837108 +Pt 4.23946474 4.07291025 12.61395669 +Pt 7.0723877 4.04837107 12.65486862 +Pt 2.81536116 6.54973544 12.62681744 +Pt 5.65027505 6.53716995 12.57159954 +Pt 8.50132898 6.53763684 12.59665735 +Pt 0.03602158 -0.02665872 14.97401834 +Pt 2.79607921 -0.02410642 14.89524406 +Pt 5.65430904 -0.05588922 15.05443378 +Pt 1.44175219 2.45901064 14.89130855 +Pt 4.18243684 2.49893322 15.01815735 +Pt 7.1890235 2.49506857 15.23500804 +Pt 2.82744039 4.9195322 14.92763562 +Pt 5.6468765 4.94082035 14.91549304 +Pt 8.50476241 4.92433701 14.91058427 +C 5.87275096 1.8296577 17.57163552 +C 7.18394875 2.45026564 17.17696139 +C 5.3938416 1.5199363 16.16872574 +H 5.9433574 0.94155856 18.21310577 +H 5.22645172 2.55584383 18.0835505 +H 7.75684113 3.10143757 17.83724888 +H 8.22632408 1.19632296 17.48901966 +O 1.35211624 0.13160124 18.20637574 +C 0.22479384 0.17757392 17.7753817 +H -0.50001939 -0.65590983 17.78849321 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 462, +label = "O=C(O)[Pt] + OC#[Pt] <=> C$[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25324e-13,'m^2/(molecule*s)'), n=1.4098, Ea=(252.188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04119, dn = +|- 0.00520015, dEa = +|- 0.0327504 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02723612 1.62768684 12.63342912 +Pt 2.83055223 1.61611125 12.58322206 +Pt 5.67468102 1.59907166 12.67733735 +Pt 1.4340554 4.0665504 12.56197771 +Pt 4.27278574 4.08727911 12.61300416 +Pt 7.05928879 4.06946615 12.59847654 +Pt 2.79966668 6.53743243 12.63769546 +Pt 5.63974201 6.52162907 12.63423473 +Pt 8.49311794 6.54752194 12.58983748 +Pt -0.06398497 -0.03203051 14.94461866 +Pt 2.72335204 0.03079405 14.9756028 +Pt 5.62803226 -0.03457353 15.24455904 +Pt 1.40997736 2.43070035 14.90814843 +Pt 4.21005136 2.45831509 14.90740095 +Pt 7.03407946 2.41606304 15.03015965 +Pt 2.86718568 4.86743865 14.91122136 +Pt 5.66912067 4.87305896 15.12691801 +Pt 8.53816106 4.81013156 14.83169106 +O 5.269906 4.71845741 17.99667906 +O 6.82833002 3.27786593 17.14106693 +C 6.27912042 4.42861631 17.09092232 +H 5.08945124 3.89452807 18.48186903 +O 7.41448974 5.60729636 17.52328207 +C 8.28071779 6.35923182 15.95166281 +H 6.87393765 6.35625093 17.83883534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 463, +label = "O=CC[Pt] + O=C(O)O[Pt] <=> O=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.17838e-19,'m^2/(molecule*s)'), n=2.6779, Ea=(98.5222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02382, dn = +|- 0.00303351, dEa = +|- 0.019105 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00677731 1.66039175 12.58719038 +Pt 2.82974501 1.66142742 12.57364912 +Pt 5.66143771 1.67118828 12.59284759 +Pt 1.40471215 4.11940682 12.57064915 +Pt 4.25367679 4.12572928 12.61819084 +Pt 7.05088733 4.12263267 12.64929626 +Pt 2.83195803 6.57340561 12.58873197 +Pt 5.65476895 6.54162539 12.6470725 +Pt 8.4837599 6.56205211 12.57534969 +Pt -0.00984493 0.10379482 14.89501845 +Pt 2.85562091 0.08164686 14.90041801 +Pt 5.63977758 0.062402 14.88665227 +Pt 1.43553533 2.54112796 14.89291051 +Pt 4.23362515 2.5121791 14.90668769 +Pt 7.07789985 2.54301933 14.93976181 +Pt 2.81399502 4.95604268 14.88990081 +Pt 5.68511314 4.95764781 15.16021288 +Pt 8.51546615 4.97834107 14.92468215 +O 5.09988978 3.89383051 19.16465329 +C 5.61011914 5.04148121 17.1680245 +C 4.84435938 4.09382623 17.97892227 +H 6.55917411 5.33278152 17.62896142 +H 4.7785138 6.34089729 17.38072536 +H 3.98619658 3.58597625 17.4858728 +O -0.56925203 0.30993179 19.25620728 +O 0.07368783 -0.01430548 17.14958143 +O -1.15339199 1.81084759 17.64353702 +C -0.59487333 0.78427499 17.99437704 +H -1.07565564 0.93262976 19.8055863 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 464, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.56296e-11,'m^2/(molecule*s)'), n=1.16383, Ea=(184.763,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0203, dn = +|- 0.00258948, dEa = +|- 0.0163085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00739608 1.59890466 12.66956414 +Pt 2.82081733 1.64775494 12.58288496 +Pt 5.65440557 1.64911721 12.58136272 +Pt 1.40309937 4.10133403 12.57588109 +Pt 4.23540427 4.10625719 12.57574846 +Pt 7.07783857 4.10077335 12.56908279 +Pt 2.84487829 6.57169579 12.64039613 +Pt 5.62910746 6.57151525 12.63715118 +Pt 8.48329595 6.55792946 12.58496375 +Pt -0.03358122 0.10736693 15.40826694 +Pt 2.81425581 0.04308565 14.91088121 +Pt 5.62700089 0.0363304 14.90232636 +Pt 1.41749534 2.51564544 14.88939307 +Pt 4.2232599 2.49260531 14.89801642 +Pt 7.0507709 2.51970194 14.87991028 +Pt 2.80484935 4.9453816 14.8826059 +Pt 5.65689687 4.92700715 14.86197401 +Pt 8.47631887 4.95129986 14.91527589 +O 3.3722129 5.87397108 19.66842113 +C 3.50598968 5.57511711 18.27295937 +C 4.56719411 6.44669844 17.60048857 +H 2.52203074 5.74850081 17.83633048 +H 3.76942854 4.51838544 18.12293898 +H 5.24219725 6.93747983 18.30341038 +H 5.22466795 5.83421376 16.96544828 +H 4.12675907 5.49060063 20.13609577 +O -1.76833399 0.77990717 17.65095683 +C 0.32098496 1.89442298 18.00206782 +C -0.57984146 0.83455946 17.38638411 +H 0.24709273 1.79623359 19.09058928 +H 1.35997808 1.7969896 17.68932569 +H -0.06045703 2.87744693 17.71782858 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 465, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03545e-07,'m^2/(molecule*s)'), n=0.40322, Ea=(89.0164,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04043, dn = +|- 0.00510678, dEa = +|- 0.0321624 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01669699 1.63049034 12.57960236 +Pt 2.8565548 1.63315827 12.59818188 +Pt 5.68164384 1.63227845 12.62017656 +Pt 1.43484352 4.08961401 12.58879688 +Pt 4.26821296 4.0915497 12.6050334 +Pt 7.08943693 4.09729501 12.60278518 +Pt 2.82828943 6.54961767 12.64048908 +Pt 5.68536719 6.50311316 12.60923007 +Pt 8.54399309 6.56259021 12.65903767 +Pt 0.05666059 -0.01259034 14.897944 +Pt 2.81387807 -0.01068992 14.92059463 +Pt 5.67516717 -0.04098859 15.09827566 +Pt 1.4456908 2.45024456 14.90498126 +Pt 4.2273846 2.43373688 14.96446245 +Pt 7.17083475 2.46036146 14.92917921 +Pt 2.84545379 4.88851123 14.9318534 +Pt 5.68671863 4.93211555 15.13087599 +Pt 8.53917306 4.89069278 14.9138885 +N 5.72585186 2.80171987 17.43274457 +C 5.62787992 3.22710465 16.2014349 +H 6.23191437 3.3540471 18.12000016 +H 5.73285262 1.51517835 17.42864499 +O 6.46186139 -0.51325659 17.84703446 +N 5.76153651 0.28818384 17.00244388 +H 6.66433673 -1.34703915 17.35895718 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 466, +label = "O=CC=[Pt] + NC#[Pt] <=> O=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.36097e-11,'m^2/(molecule*s)'), n=1.53358, Ea=(77.3086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03042, dn = +|- 0.00386121, dEa = +|- 0.0243178 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02415062 1.64815986 12.58944126 +Pt 2.84655434 1.63229444 12.60690841 +Pt 5.68765241 1.62811529 12.57286978 +Pt 1.46332712 4.06563842 12.66458275 +Pt 4.27484433 4.09372794 12.63401466 +Pt 7.07532717 4.09898518 12.62524055 +Pt 2.86044314 6.51685298 12.62192558 +Pt 5.6876164 6.52658658 12.61903891 +Pt 8.51463852 6.52872198 12.58861088 +Pt 0.00345587 0.00923149 14.92276042 +Pt 2.93609405 -0.01350629 14.95275799 +Pt 5.69883645 0.0108054 14.90153786 +Pt 1.45638449 2.46033892 15.08610818 +Pt 4.32195827 2.4480583 14.8916534 +Pt 7.09673837 2.46569041 14.91010676 +Pt 2.86272578 4.88801539 15.02638522 +Pt 5.71477123 4.88619204 15.10507948 +Pt 8.53041129 4.89148292 14.91593942 +O 3.04634198 4.88548766 17.18748707 +C 4.20291704 4.80577162 17.72349481 +C 5.46852532 5.02281193 17.1448756 +H 4.17253193 4.6546366 18.81459127 +H 6.30284485 4.60986985 17.71514851 +N 1.4261095 0.3646897 17.4302189 +C 1.39422953 0.77467786 16.19524141 +H 1.93555082 0.89298726 18.13467941 +H 1.31856158 -0.93014018 17.45811535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 467, +label = "CC(C)[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95536e-13,'m^2/(molecule*s)'), n=2.28076, Ea=(41.1921,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02044, dn = +|- 0.00260719, dEa = +|- 0.01642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 C u0 p0 c0 {13,D} {15,S} {16,S} +15 *4 C u0 p0 c0 {14,S} {17,T} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {15,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03441487 1.64949011 12.65673685 +Pt 2.86553565 1.64829828 12.59742256 +Pt 5.7328263 1.6439925 12.6236795 +Pt 1.44475477 4.05733207 12.6299575 +Pt 4.2817237 4.08610888 12.57650535 +Pt 7.1242373 4.04933802 12.62981098 +Pt 2.87385597 6.54679101 12.61847711 +Pt 5.69555572 6.53033224 12.57460619 +Pt 8.50061399 6.54843955 12.59065924 +Pt -0.04744637 -0.08761745 14.88663962 +Pt 2.92477971 -0.04043113 14.95119405 +Pt 5.68482324 -0.00889836 14.90720558 +Pt 1.47650049 2.44787386 15.07531381 +Pt 4.34516506 2.45965472 14.88723552 +Pt 7.11733453 2.45487955 15.29206281 +Pt 2.8779843 4.8562032 14.91105798 +Pt 5.73809045 4.8565356 14.88392958 +Pt 8.55924683 4.90174249 14.90401993 +C 7.96102436 3.38768304 18.06824788 +C 6.63447267 1.20725681 18.06285159 +C 6.8469936 2.57408534 17.42895342 +H 7.691445 3.58655655 19.11279969 +H 8.09204687 4.3571193 17.58297153 +H 8.92228699 2.87529857 18.06438823 +H 7.5440009 0.61054769 18.12601648 +H 6.27207154 1.35309835 19.089789 +H 5.87514221 0.61802064 17.54207352 +H 5.9130486 3.14303066 17.47980235 +O 1.73689906 -0.25809101 18.41531567 +C 2.15202245 0.60291345 17.65287886 +C 1.5917318 0.79255581 16.27246013 +H 2.96194456 1.29457178 17.93095055 +H 0.53978829 0.33851082 16.5149296 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 468, +label = "CC(C)[Pt] + CC#[Pt] <=> CC(C)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.66657e-11,'m^2/(molecule*s)'), n=0.639235, Ea=(230.992,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01958, dn = +|- 0.00249829, dEa = +|- 0.0157342 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02844891 1.60469876 12.66295318 +Pt 2.81861979 1.61379652 12.57506706 +Pt 5.67235838 1.61978485 12.62900832 +Pt 1.40855548 4.06808416 12.57312181 +Pt 4.23845472 4.0672719 12.58434187 +Pt 7.07308447 4.03267537 12.61939928 +Pt 2.85264576 6.53369988 12.64957523 +Pt 5.62677008 6.53452357 12.63692634 +Pt 8.48276392 6.5174577 12.56712126 +Pt -0.01494291 -0.09664263 15.09181161 +Pt 2.84722111 -0.04299173 14.91124375 +Pt 5.59874082 -0.05169956 14.90555503 +Pt 1.39635558 2.42712694 14.8901463 +Pt 4.20359852 2.40734067 14.89051641 +Pt 7.02692016 2.45273229 15.1627111 +Pt 2.7891471 4.81464303 14.91425884 +Pt 5.6667184 4.8320561 14.89286717 +Pt 8.48019084 4.87716436 14.89942989 +C 7.95879244 3.27324585 17.96775155 +C 5.79568252 1.94471571 17.92981517 +C 7.09662775 2.27057033 17.2209084 +H 7.51403916 4.2727176 17.89299196 +H 8.97011843 3.33188818 17.56139252 +H 8.01686369 3.00945246 19.03301994 +H 5.2858705 1.08266294 17.49277246 +H 5.98343745 1.74702329 18.99454088 +H 5.10727933 2.79571633 17.86232365 +H 7.73578553 1.23717726 17.2193158 +C 0.08893454 -0.73763763 18.18343238 +C -0.10018728 -0.03509827 16.90935735 +H -0.87944471 -0.89774882 18.6751449 +H 0.56783368 -1.70571047 18.00030245 +H 0.71573539 -0.13889257 18.85663878 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 469, +label = "C[Pt] + O=C=C=[Pt] <=> C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.12325e-14,'m^2/(molecule*s)'), n=1.77537, Ea=(227.895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02583, dn = +|- 0.00328591, dEa = +|- 0.0206946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00021601 1.61479271 12.62179303 +Pt 2.83066683 1.63600329 12.57929077 +Pt 5.66546479 1.63671495 12.58898364 +Pt 1.40729554 4.08385134 12.57040152 +Pt 4.25758958 4.09539874 12.61427496 +Pt 7.05334671 4.10308941 12.6331134 +Pt 2.83561619 6.54378599 12.6076451 +Pt 5.64464239 6.53226824 12.65852183 +Pt 8.489605 6.53827902 12.58132571 +Pt 0.00932654 0.0186584 15.01387568 +Pt 2.86223615 0.01540337 14.89849624 +Pt 5.64695465 0.00382369 14.90363469 +Pt 1.43620107 2.47341694 14.91384764 +Pt 4.24871431 2.44517345 14.90429048 +Pt 7.0901248 2.46431877 14.91171007 +Pt 2.81143365 4.88323204 14.88062007 +Pt 5.70486104 4.88731506 15.08817862 +Pt 8.52425647 4.90645924 14.92071852 +C 5.5962229 5.00189514 17.08270145 +H 6.50604547 5.32829574 17.58771205 +H 5.06977748 4.18592606 17.58290262 +H 4.77803147 5.97355099 17.22329895 +O -0.04076989 1.27883201 18.95779729 +C 0.00963097 0.62644916 17.97773617 +C -0.13130114 -0.202425 16.95244044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 470, +label = "O=CC[Pt] + NO[Pt] <=> 1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.61831e-14,'m^2/(molecule*s)'), n=1.69587, Ea=(31.7463,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03224, dn = +|- 0.00408807, dEa = +|- 0.0257466 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {12,S} +9 N u0 p1 c0 {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {11,S} {12,vdW} +8 N u0 p1 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00685979 1.61082251 12.67213067 +Pt 2.81225636 1.63355356 12.60744367 +Pt 5.65819628 1.62290615 12.57962025 +Pt 1.38914981 4.05382169 12.59104511 +Pt 4.25320857 4.07906523 12.61090745 +Pt 7.04267854 4.08015601 12.63006369 +Pt 2.84739192 6.544786 12.61537596 +Pt 5.64654551 6.52481475 12.6156901 +Pt 8.49237304 6.52192515 12.56388672 +Pt -0.0386456 -0.06431085 15.07005107 +Pt 2.84684746 -0.02390783 14.86661006 +Pt 5.62311062 -0.02455834 14.89929068 +Pt 1.41931144 2.44185454 15.05544909 +Pt 4.25102607 2.41418692 14.90679397 +Pt 7.05875169 2.42143887 14.91836303 +Pt 2.77243523 4.84433595 14.85580148 +Pt 5.65891277 4.86768936 15.05903139 +Pt 8.47395722 4.88911313 14.91094603 +O 3.25349963 6.18989391 17.83351535 +C 5.41670443 5.34573026 17.0845062 +C 4.23573958 6.24186152 17.1439834 +H 6.32068853 5.87174045 17.39438708 +H 5.24218422 4.44731881 17.67914009 +H 4.52738743 7.59000398 16.71366198 +O 0.72244194 1.62688994 17.86095671 +N 1.55200447 2.45006385 17.22669795 +H 1.38120981 3.4348182 17.45959908 +H 2.54361058 2.21776493 17.36334092 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 471, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70254e-09,'m^2/(molecule*s)'), n=1.71823, Ea=(95.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03276, dn = +|- 0.00415277, dEa = +|- 0.026154 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00356398 1.63933822 12.61395249 +Pt 2.81699232 1.63886419 12.60759627 +Pt 5.65390406 1.63393032 12.58731447 +Pt 1.40626834 4.05751897 12.60125521 +Pt 4.25940501 4.09330032 12.6339672 +Pt 7.04787556 4.09073565 12.6221822 +Pt 2.83528628 6.54998172 12.60842838 +Pt 5.64942208 6.52427764 12.62090303 +Pt 8.46777782 6.54612831 12.60714282 +Pt -0.08501962 -0.03787146 14.96848732 +Pt 2.86399465 -0.03880649 14.96220291 +Pt 5.64096824 -0.01449008 14.91218054 +Pt 1.40297775 2.51505018 15.07930878 +Pt 4.24374187 2.4317078 14.91241084 +Pt 7.04185115 2.43456605 14.91496489 +Pt 2.79309843 4.88843799 14.90184471 +Pt 5.64163302 4.86035225 15.11116215 +Pt 8.49538092 4.88324424 14.90292968 +C 4.35312803 4.80334773 17.97770979 +C 6.86471809 4.79001691 17.75040989 +C 5.63854905 5.1578916 17.26586808 +H 4.09518578 3.75290508 17.8183448 +H 3.51645485 5.40271604 17.61148268 +H 4.45699364 4.98484534 19.05250163 +H 6.96109636 4.09880035 18.58666062 +H 7.79055854 5.20083767 17.35675428 +O 1.42687646 2.13197493 18.04059045 +C 1.38582589 0.32786043 16.32008062 +C 1.40803445 1.62710561 16.95604072 +H 1.42195744 -0.85090632 17.02585202 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 472, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.76277e-18,'m^2/(molecule*s)'), n=1.64894, Ea=(53.5014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02053, dn = +|- 0.00261788, dEa = +|- 0.0164873 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01886029 1.60092864 12.63054156 +Pt 2.83980072 1.62574607 12.57715305 +Pt 5.68217545 1.62604584 12.58368164 +Pt 1.42323962 4.07626052 12.57101511 +Pt 4.26903793 4.08285358 12.60315993 +Pt 7.07303821 4.09110033 12.62065449 +Pt 2.85574592 6.53562161 12.60852358 +Pt 5.65313505 6.53048011 12.65349493 +Pt 8.50435537 6.53088099 12.58044273 +Pt 0.04101797 0.04878148 15.09016173 +Pt 2.89026232 0.00198553 14.89775039 +Pt 5.68789358 -0.01187779 14.90293008 +Pt 1.47456931 2.47197177 14.91918776 +Pt 4.27896729 2.4220903 14.89000894 +Pt 7.12714211 2.43742165 14.90815354 +Pt 2.84740273 4.89353308 14.88220048 +Pt 5.73165784 4.85043635 14.98044662 +Pt 8.55885649 4.89908123 14.91532762 +O 5.61920599 5.13583949 17.14163866 +C 5.0936309 4.10196368 18.00037701 +H 5.63172112 3.17717419 17.7873171 +H 5.27005749 4.39389219 19.03898948 +H 4.02426958 3.94712453 17.8242484 +C 0.00533587 -0.00965804 17.08429734 +H -0.97228929 -0.16993826 17.54648081 +H 0.59281357 0.75917318 17.59113594 +H 0.73740523 -1.2368974 17.18607712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 473, +label = "C=CC[Pt] + CC#[Pt] <=> C=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.32936e-11,'m^2/(molecule*s)'), n=0.767288, Ea=(245.303,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02829, dn = +|- 0.00359361, dEa = +|- 0.0226325 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02719013 1.60432609 12.6559702 +Pt 2.81611712 1.61496624 12.57776637 +Pt 5.66609227 1.61972311 12.62301652 +Pt 1.40282268 4.06893138 12.57751035 +Pt 4.23778309 4.06708491 12.58432967 +Pt 7.07145552 4.04247735 12.61760819 +Pt 2.85079159 6.53088302 12.64913641 +Pt 5.62701018 6.53749502 12.6335005 +Pt 8.48174958 6.51858931 12.57026642 +Pt -0.02071045 -0.10502843 15.09470661 +Pt 2.84298554 -0.04284588 14.91509109 +Pt 5.59621398 -0.0574688 14.90600726 +Pt 1.40342903 2.42957571 14.894299 +Pt 4.20246696 2.40919994 14.89788988 +Pt 7.03310184 2.44964826 15.08008029 +Pt 2.78863455 4.81524873 14.91363354 +Pt 5.66218624 4.84320238 14.89263547 +Pt 8.48134668 4.8780046 14.91843328 +C 5.90474317 2.15069695 17.89215143 +C 7.12655075 2.34340576 17.11309693 +C 5.59322409 2.88372065 18.97854652 +H 5.21589303 1.37978966 17.55462341 +H 7.82322184 3.07124622 17.54080955 +H 7.7999297 1.27806354 17.17302121 +H 4.66956547 2.72280673 19.52209769 +H 6.24822116 3.67183648 19.33576109 +C -0.06292658 -0.72931353 18.18373582 +C -0.11951041 0.01872744 16.92151651 +H -1.03310245 -0.67784332 18.69480905 +H 0.19710973 -1.77614638 17.99642832 +H 0.68358347 -0.27272007 18.84760422 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 474, +label = "CC=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.77793e-08,'m^2/(molecule*s)'), n=0.409815, Ea=(55.5553,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01617, dn = +|- 0.00206703, dEa = +|- 0.0130181 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01749756 1.6742912 12.59060899 +Pt 2.8604628 1.59882013 12.61090718 +Pt 5.69644137 1.66523771 12.64947109 +Pt 1.40241039 4.10685448 12.59150986 +Pt 4.27051012 4.10029838 12.62507744 +Pt 7.06560264 4.11218433 12.64535971 +Pt 2.81487625 6.54819879 12.57836093 +Pt 5.66722976 6.55747316 12.60684466 +Pt 8.48760868 6.5365837 12.65797939 +Pt -0.08684831 0.08384769 14.841132 +Pt 2.80878441 -0.02983725 15.15581133 +Pt 5.64474264 0.03256084 14.93542621 +Pt 1.47908558 2.42069022 14.85369313 +Pt 4.24039159 2.45938096 14.93285818 +Pt 7.06405537 2.52936174 15.11544647 +Pt 2.83793699 4.91849478 14.90736879 +Pt 5.55607492 4.99528854 15.0429219 +Pt 8.59999968 4.85532683 15.00902956 +C 6.48868623 2.95463004 18.11526567 +C 7.59931814 3.1351832 17.08086021 +C 8.22422769 4.46359242 16.8981033 +H 5.58435879 3.49528556 17.83841158 +H 6.23271315 1.89747073 18.203538 +H 6.82813119 3.31419873 19.09612082 +H 8.43744918 2.46136129 17.31784899 +H 8.84905111 4.9077226 17.68192326 +C 5.48120905 6.64275792 17.78089523 +C 6.24616826 6.12909078 16.58173474 +H 6.13123639 7.27687613 18.39551128 +H 4.61249814 7.23174396 17.47055096 +H 5.12874946 5.80982311 18.39861081 +H 7.13380672 5.43813642 17.03069002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 475, +label = "CC(O)[Pt] + OC[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.7301e-19,'m^2/(molecule*s)'), n=2.35213, Ea=(84.2457,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0247, dn = +|- 0.00314318, dEa = +|- 0.0197957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03550636 1.64477435 12.61811191 +Pt 2.81074111 1.62810537 12.59101734 +Pt 5.65924718 1.64434814 12.63690994 +Pt 1.39222482 4.08463939 12.59414098 +Pt 4.22731842 4.0855206 12.59760812 +Pt 7.05397525 4.05779256 12.6432691 +Pt 2.80371508 6.53454884 12.58581121 +Pt 5.65166278 6.53107036 12.58921273 +Pt 8.46853682 6.53915035 12.58816833 +Pt -0.05162727 -0.01519735 14.87151843 +Pt 2.77490461 -0.00191686 14.97114494 +Pt 5.60073615 -0.00974686 14.91411596 +Pt 1.37412191 2.45058689 14.91414848 +Pt 4.18672172 2.44679726 14.90931421 +Pt 7.02224074 2.43936738 15.18941616 +Pt 2.78036882 4.89969491 14.92423747 +Pt 5.61162982 4.90616963 14.93183256 +Pt 8.44339119 4.91582122 14.90913681 +O 7.94096767 3.35099284 17.82747359 +C 5.8584076 2.25259483 18.04964907 +C 7.16142506 2.33499039 17.28125653 +H 5.26929934 1.39448753 17.72558822 +H 5.26891927 3.15965952 17.89881262 +H 6.07419682 2.15968297 19.12141185 +H 7.71284172 1.34376095 17.34712501 +H 8.7525221 3.44281407 17.29225274 +O 1.56324453 0.49883496 17.95600144 +C 0.3824526 0.01253771 18.12497924 +H -0.07252951 0.21058686 19.08971711 +H -0.03032972 -0.70416536 17.41493769 +H 1.92917105 0.29006594 17.0105606 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 476, +label = "C=C(C)[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.40159e-08,'m^2/(molecule*s)'), n=0.668551, Ea=(53.1629,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01588, dn = +|- 0.00202934, dEa = +|- 0.0127807 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03117296 1.61353109 12.6233789 +Pt 2.79161727 1.66988358 12.55631578 +Pt 5.62504109 1.63975307 12.58843742 +Pt 1.35109863 4.11550164 12.63195403 +Pt 4.22893864 4.1165602 12.62741191 +Pt 7.04948059 4.09186994 12.61504481 +Pt 2.82074279 6.56011524 12.64550629 +Pt 5.61963718 6.53868665 12.61798362 +Pt 8.46732528 6.52874555 12.59766229 +Pt -0.06361046 0.00712753 15.11866549 +Pt 2.7876323 0.07601099 14.81754705 +Pt 5.58183924 0.01188747 14.91877519 +Pt 1.34162857 2.49045214 14.91878666 +Pt 4.16333967 2.46145281 14.90805214 +Pt 7.0159271 2.43543526 14.89053457 +Pt 2.72139355 4.90850278 14.92703679 +Pt 5.58032599 4.87831735 15.02248329 +Pt 8.36907765 4.94523323 15.1413138 +C 5.34219312 4.14135321 17.98205605 +C 7.51557293 5.22345224 17.07562346 +C 6.06181024 4.97087758 16.95170348 +H 5.72816094 3.11379976 17.94105543 +H 4.26850838 4.10064115 17.79549927 +H 5.526134 4.52894546 18.99181841 +H 8.01939076 4.52069101 17.74769987 +H 7.77690952 6.25677485 17.32447694 +N -0.26761388 0.43230492 18.06882204 +C 0.22508438 -0.13225381 17.0751218 +H 1.05770289 -1.03405875 17.18050251 +H 0.03382914 0.16854694 19.00590128 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 477, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.45626e-17,'m^2/(molecule*s)'), n=2.13982, Ea=(158.439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01584, dn = +|- 0.0020248, dEa = +|- 0.0127521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01098831 1.68419693 12.63293439 +Pt 2.84667576 1.66081298 12.57183217 +Pt 5.69682356 1.6803878 12.63895428 +Pt 1.42149484 4.11660634 12.58585742 +Pt 4.25318782 4.10995831 12.57740558 +Pt 7.0910708 4.07102325 12.66080787 +Pt 2.83862159 6.57171549 12.57914445 +Pt 5.67862148 6.5702524 12.56376497 +Pt 8.50238735 6.55776381 12.58466349 +Pt 0.03454435 0.06290737 14.86333123 +Pt 2.85841609 0.08872116 14.91536586 +Pt 5.68671704 0.07785921 14.89537735 +Pt 1.47196023 2.51772353 14.88721706 +Pt 4.26039255 2.51693797 14.91285894 +Pt 7.11018262 2.58585104 15.30376263 +Pt 2.85917529 4.97826175 14.90145911 +Pt 5.65801116 5.02274425 14.85363481 +Pt 8.55157406 5.02609148 14.90656806 +O 5.82135206 3.82843127 17.69051348 +O 7.981826 4.36042851 17.41712985 +C 7.05492854 3.60575812 17.14916931 +H 5.16900536 3.23299339 17.26718934 +C 7.45369595 1.70610382 17.52492277 +H 7.45803385 2.12196195 18.53195639 +H 8.44681908 1.33965038 17.28487675 +H 6.66564398 0.96405327 17.43770556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 478, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.16014e-12,'m^2/(molecule*s)'), n=1.50424, Ea=(144.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01605, dn = +|- 0.00205099, dEa = +|- 0.0129171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00570944 1.61494793 12.65129609 +Pt 2.84021194 1.62125165 12.57898124 +Pt 5.69090219 1.63198733 12.62994179 +Pt 1.42496113 4.07406936 12.58127471 +Pt 4.25692019 4.07464505 12.59015898 +Pt 7.0914297 4.04758128 12.62665562 +Pt 2.85548105 6.53369286 12.62103931 +Pt 5.64966503 6.53391948 12.62040862 +Pt 8.5008999 6.52617352 12.56803652 +Pt 0.0323598 -0.04892976 15.03606593 +Pt 2.87754462 -0.02652474 14.90022151 +Pt 5.65461457 -0.03689409 14.89701661 +Pt 1.44194838 2.44394223 14.89491385 +Pt 4.24876936 2.42676251 14.90473151 +Pt 7.07249535 2.44315547 15.15286267 +Pt 2.83608061 4.85734057 14.91145271 +Pt 5.69907989 4.85883277 14.90549692 +Pt 8.52047616 4.89249128 14.91324176 +O 7.94745658 3.28990277 17.84261448 +C 5.95269618 2.04186142 18.01940455 +C 7.21097308 2.3061531 17.22472292 +H 5.26912756 2.89138684 17.92710914 +H 6.21517679 1.91846592 19.07625158 +H 5.44781497 1.14354421 17.6642331 +H 7.85337617 1.28045505 17.21179447 +H 8.70580575 3.52933183 17.27365813 +C 1.01145633 -0.88018688 19.23766096 +C 0.51563202 -0.42541009 18.09647453 +C 0.11562529 -0.00482517 16.95856514 +H 0.47875522 -1.60296035 19.84866602 +H 1.98529979 -0.55490068 19.59424198 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 479, +label = "CC(C)[Pt] + CC=[Pt] <=> CC(C)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97115e-11,'m^2/(molecule*s)'), n=0.398176, Ea=(57.1999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01082, dn = +|- 0.00138613, dEa = +|- 0.0087298 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01319 1.62167947 12.66381957 +Pt 2.83888568 1.6274973 12.57553863 +Pt 5.69084496 1.63849795 12.63494263 +Pt 1.42302069 4.08421088 12.57180194 +Pt 4.25642968 4.08253075 12.58832073 +Pt 7.08655673 4.04960666 12.63072054 +Pt 2.85916695 6.54735806 12.63418681 +Pt 5.64404892 6.54537973 12.63395826 +Pt 8.49889245 6.53356107 12.56770434 +Pt 0.02723577 -0.02807161 15.13873715 +Pt 2.86233653 -0.01686639 14.90772685 +Pt 5.64875672 -0.03356135 14.89900406 +Pt 1.43586957 2.44828935 14.87800589 +Pt 4.24174642 2.43750748 14.89885869 +Pt 7.07537801 2.42751223 15.19922739 +Pt 2.83148244 4.87402991 14.90139052 +Pt 5.68597423 4.87240374 14.9080273 +Pt 8.50741533 4.89836587 14.89766478 +C 7.98454993 3.28902947 17.99132314 +C 5.87355915 1.88686133 17.97401335 +C 7.15159147 2.26205687 17.24488422 +H 7.47730689 4.25984209 17.95034489 +H 8.97879199 3.41869374 17.56181457 +H 8.08094857 3.00511122 19.04787499 +H 5.39712551 0.99893908 17.55544569 +H 6.0773452 1.71915766 19.03965923 +H 5.15612598 2.71141492 17.89290526 +H 7.81885212 1.22738868 17.28161201 +C -0.40821508 -0.90123516 18.07268907 +C 0.14133364 0.10421037 17.1004781 +H -0.40862986 -0.50323659 19.09389387 +H -1.4042891 -1.25658174 17.806932 +H 0.26310067 -1.7703798 18.05257209 +H 1.03636974 0.62430868 17.45581781 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 480, +label = "O=CC[Pt] + vacantX <=> [Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.0425e-14,'m^2/(molecule*s)'), n=1.69136, Ea=(26.7083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04918, dn = +|- 0.00618571, dEa = +|- 0.0389575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {2,vdW} +7 *3 H u0 p0 c0 {8,S} +8 *5 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00185047 1.61088596 12.62736396 +Pt 2.83611307 1.6410951 12.57826332 +Pt 5.66745544 1.63416716 12.59205259 +Pt 1.41181409 4.08228789 12.56870882 +Pt 4.26559696 4.09243357 12.61507839 +Pt 7.05727687 4.09466027 12.63019576 +Pt 2.86192861 6.55183406 12.63663207 +Pt 5.66152893 6.537479 12.6174558 +Pt 8.50607935 6.53399933 12.57574474 +Pt -0.00299589 -0.0059369 15.0853361 +Pt 2.86821737 0.01096636 14.87005639 +Pt 5.64717265 -0.00063715 14.90887429 +Pt 1.43003107 2.46150937 14.91495867 +Pt 4.25360952 2.43973373 14.91531017 +Pt 7.08260232 2.45384313 14.92071093 +Pt 2.80183222 4.86145991 14.87987554 +Pt 5.68080629 4.89172301 15.05519252 +Pt 8.50943774 4.89617899 14.91257377 +O 3.34173908 6.25773149 17.90902596 +C 5.47179797 5.36635795 17.08272023 +C 4.29182919 6.24973776 17.18751713 +H 6.37897657 5.90523588 17.36343673 +H 5.32397693 4.4686274 17.68548375 +H 4.60234381 7.6473447 16.65951963 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 481, +label = "CCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.05074e-10,'m^2/(molecule*s)'), n=0.43663, Ea=(129.409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05245, dn = +|- 0.0065857, dEa = +|- 0.0414766 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 *3 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,D} +14 *4 C u0 p0 c0 {15,D} {16,D} +15 C u0 p0 c0 {13,D} {14,D} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01035895 1.64009566 12.60845411 +Pt 2.81556852 1.63292246 12.62096776 +Pt 5.64745175 1.6386143 12.59459932 +Pt 1.40766779 4.06887867 12.62793093 +Pt 4.23350869 4.09143336 12.59213683 +Pt 7.06666273 4.10008503 12.59015517 +Pt 2.83947118 6.55211296 12.62489652 +Pt 5.65302444 6.55124088 12.61977391 +Pt 8.4727767 6.55007079 12.60523244 +Pt -0.07807366 0.01915625 15.01657381 +Pt 2.87089529 -0.02515133 15.03690709 +Pt 5.62577545 0.01673992 14.93642629 +Pt 1.35913315 2.50570192 15.02292254 +Pt 4.21449486 2.48476213 14.91969435 +Pt 6.99909093 2.49971986 14.90295659 +Pt 2.79323673 4.92531163 14.92623933 +Pt 5.61913037 4.91190837 14.91670446 +Pt 8.46208927 4.92433228 14.93392927 +C 6.36378231 1.20215826 18.59612381 +C 5.15364645 1.59159439 19.51286779 +C 7.25165184 2.35058187 18.42400344 +H 6.88722893 0.34960095 19.03635973 +H 5.93819144 0.8894197 17.6296495 +H 5.49720495 1.88665318 20.5047108 +H 4.49752911 0.7245889 19.59556193 +H 4.58774807 2.41382518 19.07153539 +H 6.93745042 3.20507934 17.8331434 +H 8.12155434 2.48898978 19.05729728 +O 2.55140288 0.07134401 17.94469554 +C 0.89514092 1.11415899 16.46329365 +C 2.09801497 0.39177464 16.87444248 +H 0.22404453 1.49119864 17.27201026 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 482, +label = "CCC[Pt] + N=C=[Pt] <=> CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49736e-14,'m^2/(molecule*s)'), n=1.63124, Ea=(141.449,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02255, dn = +|- 0.00287267, dEa = +|- 0.018092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,D} {14,S} +13 *1 C u0 p0 c0 {12,D} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00316445 1.63150585 12.61607198 +Pt 2.83993936 1.62365358 12.60045967 +Pt 5.69484587 1.63504025 12.63777941 +Pt 1.4306878 4.06764206 12.5960852 +Pt 4.26116141 4.07478532 12.58644336 +Pt 7.08814256 4.05600383 12.63212853 +Pt 2.85912365 6.52946794 12.61196086 +Pt 5.67377004 6.53264962 12.60429557 +Pt 8.47095507 6.54843502 12.62997394 +Pt -0.0222889 -0.04181032 14.96476996 +Pt 2.9706423 -0.08980931 15.01643467 +Pt 5.70525855 -0.05265333 14.9195812 +Pt 1.42371425 2.44372698 14.95290998 +Pt 4.25986226 2.42989458 14.90353655 +Pt 7.05835318 2.44892987 15.13892566 +Pt 2.85637814 4.85926857 14.92270677 +Pt 5.67212832 4.88281438 14.90317168 +Pt 8.54914445 4.86183274 14.91548614 +C 6.51391058 1.66808279 18.07083322 +C 7.09470559 1.62991568 19.49158434 +C 7.39872335 2.38102913 17.09086502 +H 6.28301574 0.65918311 17.71083357 +H 5.55319138 2.20856441 18.06462676 +H 8.04191071 1.08437131 19.51058558 +H 6.40832726 1.12633742 20.17510996 +H 7.27359778 2.63871514 19.87189616 +H 7.91749571 3.26521312 17.47756809 +H 8.63246486 1.56849866 17.08775201 +N 2.06508858 0.36952664 16.95971502 +C 1.00816215 0.93851041 16.41192583 +H 2.58516007 0.88066142 17.67296061 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 483, +label = "[Pt]=CCC#[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.18335e-08,'m^2/(molecule*s)'), n=0.739069, Ea=(84.0298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03577, dn = +|- 0.00452791, dEa = +|- 0.0285166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03395141 1.65217635 12.62593069 +Pt 2.78755119 1.6187018 12.53629557 +Pt 5.69163389 1.6269049 12.58627033 +Pt 1.44120648 4.12212603 12.612742 +Pt 4.24172479 4.13314388 12.58029101 +Pt 7.07497401 4.10075639 12.64105712 +Pt 2.81537363 6.52906678 12.72789971 +Pt 5.67260734 6.51473034 12.70942221 +Pt 8.49939161 6.56496616 12.59998847 +Pt 0.03037331 0.06620618 14.97052503 +Pt 2.78795966 0.027398 14.95472589 +Pt 5.77655986 0.00728006 14.9983771 +Pt 1.3878042 2.49901344 14.88344296 +Pt 4.20202727 2.53619653 14.67354031 +Pt 7.12528404 2.49149185 15.12118966 +Pt 2.84727357 4.97034396 15.31800748 +Pt 5.80095099 4.95297696 15.25955321 +Pt 8.58408578 4.95454996 14.88784622 +C 5.01183971 3.26750814 17.2577762 +C 6.38450954 3.49213439 16.74311664 +C 4.24698204 3.88864955 16.1636503 +H 4.79498531 3.51084598 18.29993922 +H 4.69837017 1.92227834 17.01751353 +H 7.16242874 3.76937433 17.45475808 +O 4.38901948 0.93139725 16.31757234 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 484, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59384e-05,'m^2/(molecule*s)'), n=-0.616278, Ea=(121.465,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05692, dn = +|- 0.00713241, dEa = +|- 0.0449197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03863341 1.61919654 12.60657018 +Pt 2.83894669 1.63862241 12.65274031 +Pt 5.63387396 1.62142609 12.61827771 +Pt 1.38550068 4.06579135 12.58466904 +Pt 4.22124784 4.06726826 12.61868671 +Pt 7.04293735 4.06591598 12.60475033 +Pt 2.80603579 6.52340028 12.58545696 +Pt 5.62987798 6.51190918 12.60663914 +Pt 8.4607184 6.52257686 12.58453117 +Pt -0.08047519 -0.04566235 14.93630192 +Pt 2.73800705 -0.06930689 14.91754494 +Pt 5.58231774 -0.08667334 14.90443026 +Pt 1.30910579 2.40716952 14.91726134 +Pt 4.11602124 2.37630322 15.06843431 +Pt 7.01905779 2.36315948 15.00733434 +Pt 2.71562677 4.87827569 14.90497168 +Pt 5.55468586 4.8980124 15.0071163 +Pt 8.4252601 4.86525235 14.90310142 +C 4.35861484 2.5159223 17.40049332 +C 5.67623411 3.27788546 16.233576 +H 4.15771908 3.45150909 17.91473551 +H 3.4180529 1.97008537 17.28591319 +H 5.07065723 1.87779546 17.9161699 +H 6.22159027 3.59498785 17.12510521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 485, +label = "CCC[Pt] + O=CC=[Pt] <=> CCC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5767e-13,'m^2/(molecule*s)'), n=2.51102, Ea=(101.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01448, dn = +|- 0.00185165, dEa = +|- 0.0116616 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02942828 1.63299701 12.63010659 +Pt 2.82221964 1.62518736 12.57449782 +Pt 5.66987399 1.60249541 12.67749602 +Pt 1.40626346 4.07774841 12.58803997 +Pt 4.24315846 4.07400915 12.57843505 +Pt 7.06613357 4.0489011 12.62498834 +Pt 2.80889151 6.53472127 12.61824066 +Pt 5.65349194 6.52539679 12.56694518 +Pt 8.50881094 6.53789201 12.62983045 +Pt 0.00981899 -0.03023736 14.89668401 +Pt 2.78349315 -0.01887683 14.89092177 +Pt 5.63717146 0.00166301 15.09536159 +Pt 1.40546352 2.43494603 14.9015091 +Pt 4.2065009 2.45811222 14.89174233 +Pt 7.07563736 2.45192571 15.15694817 +Pt 2.82269987 4.87275239 14.90181241 +Pt 5.63914027 4.89704777 14.91821832 +Pt 8.46005343 4.87206261 14.9067427 +C 8.108431 2.47520802 18.10327177 +C 7.76016887 2.19674848 19.57767672 +C 6.89808117 2.37821571 17.19625479 +H 8.49568044 3.49819905 18.00550123 +H 8.91161848 1.80874129 17.77494848 +H 6.92488577 2.81447216 19.91845065 +H 8.62346606 2.40956724 20.21210573 +H 7.48799659 1.14820813 19.73019319 +H 6.07882385 3.03564068 17.50385052 +H 6.42045376 1.31115099 17.32355179 +O 3.8317025 1.00587662 18.13428182 +C 4.54843107 0.04875112 17.90933253 +C 5.75064365 -0.03698974 17.03982779 +H 4.34547084 -0.94329998 18.38311941 +H 6.57067325 -0.61533239 17.47864146 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 486, +label = "O=CC[Pt] + CC(=O)[Pt] <=> CC(=O)CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34935e-19,'m^2/(molecule*s)'), n=2.20306, Ea=(102.856,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01672, dn = +|- 0.0021361, dEa = +|- 0.0134531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07130339 1.69832853 12.59684263 +Pt 2.77504802 1.64270007 12.62863806 +Pt 5.60511694 1.6923985 12.62111411 +Pt 1.36125004 4.12014124 12.56239854 +Pt 4.20031976 4.14242214 12.63987519 +Pt 6.98471097 4.11016025 12.66330601 +Pt 2.7578256 6.57983583 12.56659022 +Pt 5.5991433 6.55744879 12.60115155 +Pt 8.41964061 6.57876178 12.58776988 +Pt -0.18108705 0.11898067 14.83862254 +Pt 2.66971148 0.12602482 14.98747909 +Pt 5.51107887 0.09511839 14.89178821 +Pt 1.28686949 2.57530767 14.91496712 +Pt 4.09304628 2.57986046 14.93025095 +Pt 6.93330116 2.58847212 15.0428327 +Pt 2.6835553 5.00810031 14.90737168 +Pt 5.51102267 5.05703875 15.1638937 +Pt 8.39325209 5.00857602 14.86182501 +O 6.70485029 2.25105396 17.14896247 +C 7.2325236 4.46403274 17.96908052 +C 6.7844767 3.14968622 18.06386973 +H 7.34164513 5.00659116 18.90460993 +H 7.91794928 4.72892802 17.17005133 +H 6.39633697 2.79910549 19.03021443 +O 6.35825713 6.90038759 17.0977561 +C 4.55254058 5.64438234 18.04577272 +C 5.71707578 5.80591132 17.08325482 +H 4.17826866 4.62316755 18.04812376 +H 4.88107293 5.93407298 19.04734099 +H 3.7516424 6.32372681 17.73356115 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 487, +label = "CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33526e-08,'m^2/(molecule*s)'), n=0.640502, Ea=(139.827,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0476, dn = +|- 0.00599118, dEa = +|- 0.0377323 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02110843 1.62383219 12.60723061 +Pt 2.84921401 1.64519147 12.57869948 +Pt 5.6739073 1.63134268 12.60485688 +Pt 1.4443676 4.09959716 12.60431082 +Pt 4.26419989 4.11635025 12.64898496 +Pt 7.06755463 4.11363881 12.59567011 +Pt 2.84213823 6.54237595 12.60557336 +Pt 5.65938526 6.54048545 12.67611553 +Pt 8.51399712 6.55250937 12.6016869 +Pt 0.07717108 0.01759028 15.0247718 +Pt 2.88220513 0.03018062 14.90394744 +Pt 5.66748663 0.04102027 15.0277548 +Pt 1.4557186 2.48015947 14.91265418 +Pt 4.26579298 2.47828902 14.9047313 +Pt 7.10899687 2.50024273 14.88067363 +Pt 2.84900983 4.91347494 15.06022543 +Pt 5.73516641 4.88719558 15.18599265 +Pt 8.50370879 4.90199206 14.89632253 +C 6.23594828 5.68773431 18.05528192 +C 5.82073763 4.75496103 17.1942105 +H 6.59645456 6.66675288 17.76081088 +H 6.20448567 5.47500639 19.1220036 +H 3.85171435 7.28645814 16.6229327 +H 5.46762239 3.7896827 17.55354509 +O 10.91535858 6.33724924 17.62695186 +C 11.20593522 6.5182657 16.30987994 +H 10.13784821 5.75043834 17.69074711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 488, +label = "C=C(C)[Pt] + CC#[Pt] <=> C=C=[Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.8857e-10,'m^2/(molecule*s)'), n=1.44981, Ea=(275.172,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01694, dn = +|- 0.00216364, dEa = +|- 0.0136265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *3 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00200591 1.59205319 12.64327613 +Pt 2.81540969 1.6390962 12.59183231 +Pt 5.63829887 1.65737865 12.56204237 +Pt 1.44755812 4.09275622 12.63308026 +Pt 4.23875472 4.11564987 12.66913699 +Pt 7.05965778 4.087796 12.58049176 +Pt 2.82441014 6.53533875 12.62348513 +Pt 5.62372966 6.52960457 12.65863917 +Pt 8.45313011 6.53838444 12.55999203 +Pt -0.10450222 0.00953908 15.18952215 +Pt 2.75810211 0.03115978 14.91682083 +Pt 5.54369148 0.05509745 14.80622922 +Pt 1.37422236 2.46952511 14.95635372 +Pt 4.17180699 2.4686876 14.92096549 +Pt 7.06123008 2.43520569 14.87872896 +Pt 2.78177267 4.97260154 15.17069865 +Pt 5.68803952 4.84924277 15.02946035 +Pt 8.49015869 4.90900761 14.86636845 +C 4.30995956 5.59838697 17.75053891 +C 6.67196212 4.36914728 17.95355718 +C 5.91000999 4.92978243 16.98369531 +H 4.0174209 4.59881039 18.06450593 +H 5.60280026 6.01141499 17.30394415 +H 4.50298054 6.22310006 18.63466525 +H 6.54111205 4.62307876 19.00217445 +H 7.44131074 3.64986368 17.70018565 +C 10.74889135 6.79760443 17.63438582 +C 11.85898587 6.21189192 16.74855777 +H 9.92855823 7.24662207 17.06158975 +H 10.30740876 6.01263607 18.26336994 +H 11.1583007 7.57841301 18.2883782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 489, +label = "[Pt]CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71982e-12,'m^2/(molecule*s)'), n=1.72294, Ea=(74.0127,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04325, dn = +|- 0.00545494, dEa = +|- 0.0343551 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02930878 1.65229195 12.61267619 +Pt 2.84011243 1.65250891 12.6173767 +Pt 5.64943201 1.62928337 12.62667732 +Pt 1.40095644 4.0816902 12.58066507 +Pt 4.25255729 4.06907676 12.6420873 +Pt 7.04727469 4.07041775 12.65127695 +Pt 2.82319571 6.52914871 12.58075965 +Pt 5.65310067 6.52467566 12.581788 +Pt 8.48125385 6.52722088 12.582593 +Pt -0.02137693 0.02514885 14.88405546 +Pt 2.80113119 0.02139915 14.88818808 +Pt 5.63328557 -0.10650229 14.87848348 +Pt 1.38995083 2.44839392 14.92603218 +Pt 4.23835479 2.46344351 15.10981423 +Pt 7.02856352 2.45602178 15.09844528 +Pt 2.80204399 4.86751778 14.89061004 +Pt 5.62731377 5.01138118 15.05797891 +Pt 8.46068149 4.86506664 14.90965538 +C 5.68624167 3.60822463 17.6480978 +C 5.50089121 5.04263245 17.14774935 +C 5.63629598 2.56659639 16.56485424 +H 6.65651862 3.50779556 18.15412893 +H 4.91186041 3.3548845 18.38691595 +H 6.2860802 5.70765015 17.49974483 +H 4.51597429 5.44544188 17.38370509 +H 5.64087659 1.30000267 17.10426734 +O 4.24758612 0.68221415 19.02103467 +O 5.68411243 0.11988687 17.4119162 +O 4.4097302 -1.49567048 18.3544449 +C 4.767302 -0.33263883 18.25265892 +H 3.6081593 0.26986736 19.6230933 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 490, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06803e-09,'m^2/(molecule*s)'), n=0.2119, Ea=(186.191,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02697, dn = +|- 0.00342925, dEa = +|- 0.0215973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119374 1.66643045 12.56142682 +Pt 2.8147305 1.63293057 12.61228092 +Pt 5.64217386 1.66040421 12.5775461 +Pt 1.40602461 4.10574783 12.56557412 +Pt 4.25948506 4.13134531 12.65014017 +Pt 7.03675377 4.12861359 12.62879881 +Pt 2.80562057 6.5554848 12.56659441 +Pt 5.64197759 6.52376086 12.64402508 +Pt 8.46470225 6.56208463 12.59156444 +Pt -0.07282968 0.08826995 14.83755488 +Pt 2.8156899 0.08314371 14.94153172 +Pt 5.62895472 0.05222718 14.8946932 +Pt 1.36905973 2.52329706 14.90946034 +Pt 4.20947905 2.51380546 14.89888891 +Pt 7.04446907 2.49555393 14.86675106 +Pt 2.77434494 4.9499439 14.90376631 +Pt 5.59290951 5.00247365 15.35282731 +Pt 8.48610575 4.94054764 14.8766564 +O 5.4352742 2.83056927 19.44729461 +C 5.141741 3.27656787 18.10893624 +C 6.18650954 4.28291083 17.65355555 +H 4.14180907 3.70427866 18.17161252 +H 5.09655319 2.42789536 17.4104753 +H 6.52831511 4.88328608 18.50315508 +H 7.07612242 3.83663258 17.20823127 +H 6.26287154 2.32914207 19.42875838 +O 6.56723756 6.97172732 17.13726896 +C 4.39092151 6.4176013 17.93744323 +C 5.62274662 6.14070742 17.0958805 +H 3.56586711 5.74254666 17.71042226 +H 4.66020499 6.32520116 18.99883809 +H 4.07679352 7.44128963 17.75112589 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 491, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> [Pt]CCC#[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91014e-06,'m^2/(molecule*s)'), n=0.496029, Ea=(-30.5507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01596, dn = +|- 0.00204009, dEa = +|- 0.0128484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00400387 1.69468718 12.6718041 +Pt 2.80682285 1.66708763 12.59351102 +Pt 5.69550855 1.66023242 12.61453959 +Pt 1.44663481 4.08010354 12.66334731 +Pt 4.25831946 4.1210714 12.60083114 +Pt 7.10048597 4.07936836 12.65467383 +Pt 2.84141251 6.53560245 12.62145716 +Pt 5.66616554 6.54736099 12.62627516 +Pt 8.51214119 6.56382856 12.580597 +Pt 0.01744892 0.11060186 14.8916008 +Pt 2.87389864 0.09655679 14.89197965 +Pt 5.6982633 0.06073062 14.92877363 +Pt 1.39326771 2.49521641 15.30249245 +Pt 4.23533054 2.46956005 14.87286288 +Pt 7.05669525 2.59318212 15.32364927 +Pt 2.83720759 5.0026777 15.14704296 +Pt 5.78282134 5.07405874 15.02592103 +Pt 8.60095612 5.00995421 14.87689632 +C 5.04166939 3.90043341 17.36522497 +C 6.41995958 4.02304181 16.70423877 +C 4.28224492 4.04108648 16.0685552 +H 4.86324566 2.96361908 17.90760777 +H 4.86569852 4.74788612 18.04017134 +H 7.21525413 4.43968953 17.32288233 +O 9.19941629 1.95675494 18.05804322 +C 10.0485201 2.32186165 17.28254786 +H 11.06299965 2.61887246 17.62222877 +H 6.98002033 1.51281822 16.48976787 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 492, +label = "CC(C)[Pt] + O=CC=[Pt] <=> CC(C)=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34345e-14,'m^2/(molecule*s)'), n=2.48842, Ea=(97.3124,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0122, dn = +|- 0.00156259, dEa = +|- 0.00984118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03194552 1.61772563 12.68827487 +Pt 2.81611415 1.63144393 12.5723186 +Pt 5.67166126 1.6429146 12.62265055 +Pt 1.40603444 4.08436805 12.57497459 +Pt 4.23834139 4.08770219 12.58240071 +Pt 7.07027274 4.05629771 12.62729296 +Pt 2.84161086 6.54795261 12.62645565 +Pt 5.62562271 6.54785784 12.62941859 +Pt 8.4827907 6.5340792 12.56347209 +Pt 0.01429266 0.02365667 15.11922926 +Pt 2.84240617 -0.00407375 14.89007932 +Pt 5.62176136 -0.01751134 14.88153631 +Pt 1.40741239 2.48612495 14.89329787 +Pt 4.20698768 2.45593473 14.88120819 +Pt 7.02234277 2.46024682 15.18558912 +Pt 2.80569388 4.89739888 14.90343075 +Pt 5.65244618 4.88615403 14.90440659 +Pt 8.47553565 4.91249376 14.90221487 +C 7.61731607 3.45897247 18.01634577 +C 5.72361778 1.78161352 17.88158748 +C 7.00919713 2.29493935 17.25559828 +H 7.69057996 3.20242781 19.08123672 +H 6.95856658 4.32893901 17.92499626 +H 8.60873387 3.73328114 17.65911771 +H 5.37785171 0.84570928 17.43667887 +H 5.87605814 1.61892001 18.95686202 +H 4.91927285 2.51609157 17.76833783 +H 7.78141087 1.39622834 17.31231288 +O 1.81276117 1.30259949 18.13363697 +C 1.23211858 0.26043495 17.88978833 +C 0.01093774 0.04564169 17.06737446 +H 1.59354046 -0.70781176 18.31030676 +H -0.74859026 -0.57462623 17.55718224 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 493, +label = "OC[Pt] + C=C=[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14042e-14,'m^2/(molecule*s)'), n=1.65892, Ea=(91.4142,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0155, dn = +|- 0.00198208, dEa = +|- 0.0124831 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00228323 1.6348674 12.60823782 +Pt 2.8258508 1.63629178 12.60678552 +Pt 5.66120105 1.6319021 12.59223794 +Pt 1.4160038 4.04963847 12.62238096 +Pt 4.26830879 4.09406213 12.64365343 +Pt 7.05832099 4.09351056 12.63443165 +Pt 2.84292936 6.54404007 12.61545376 +Pt 5.65972194 6.527708 12.61187291 +Pt 8.47893243 6.54361479 12.61318244 +Pt -0.0403882 -0.02904181 14.97906338 +Pt 2.86746716 -0.02368855 14.96809511 +Pt 5.65966852 -0.00946104 14.92207199 +Pt 1.40797508 2.53207092 15.07694244 +Pt 4.2454337 2.43140921 14.9129386 +Pt 7.06842576 2.43442908 14.90778369 +Pt 2.81161037 4.90321491 14.92407439 +Pt 5.65456299 4.8525724 15.11696467 +Pt 8.50499066 4.90732815 14.93208013 +O 6.7403172 4.86023311 17.85881871 +C 5.68915909 5.23647315 17.09947149 +H 4.7563254 5.12406734 17.66055004 +H 5.68684254 6.60226685 17.01106862 +H 7.54466343 4.82815733 17.29299049 +C 1.41492381 1.65302006 17.03745263 +C 1.41549239 0.39026811 16.31941833 +H 0.50300249 1.91136475 17.57543839 +H 2.32839133 1.91717054 17.56959625 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 494, +label = "CC(C)[Pt] + NN=[Pt] <=> CC(C)=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.79794e-13,'m^2/(molecule*s)'), n=1.52298, Ea=(100.522,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01393, dn = +|- 0.00178224, dEa = +|- 0.0112245 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02414027 1.61504721 12.67201719 +Pt 2.83118531 1.6208429 12.5723706 +Pt 5.68181338 1.63186396 12.63176217 +Pt 1.41386561 4.07396975 12.57345465 +Pt 4.24776345 4.07679861 12.5859782 +Pt 7.08002748 4.04021857 12.62917294 +Pt 2.84888627 6.53651666 12.62770134 +Pt 5.64239828 6.53604671 12.62687804 +Pt 8.49080243 6.52240282 12.56226826 +Pt -0.01345621 -0.02215765 15.07306406 +Pt 2.84129479 -0.01712055 14.90819025 +Pt 5.62138427 -0.03795751 14.88641394 +Pt 1.42873369 2.43989665 14.88497307 +Pt 4.22319291 2.4294375 14.89534507 +Pt 7.06359748 2.45478976 15.19974857 +Pt 2.8147119 4.86390911 14.90228375 +Pt 5.66567894 4.86802512 14.90326938 +Pt 8.49193611 4.90084327 14.89915086 +C 8.07532632 3.17705246 17.97202701 +C 5.85233341 1.95675665 17.94880647 +C 7.1059617 2.33333502 17.18848715 +H 8.21502469 2.77441755 18.98584035 +H 7.65062245 4.18505979 18.08957977 +H 9.0459266 3.28906885 17.48640154 +H 5.37355336 1.06016926 17.54830576 +H 6.06800251 1.80698509 19.01396596 +H 5.12443993 2.77580555 17.86287591 +H 7.74161475 0.95192184 17.30546967 +N 1.0280313 0.044974 17.8032376 +N -0.133845 0.02578914 17.1090832 +H 1.00281635 0.53298377 18.69220021 +H 1.89323473 0.14011484 17.26110882 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 495, +label = "CC#[Pt] + C[Pt] <=> C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.29303e-12,'m^2/(molecule*s)'), n=0.735722, Ea=(252.017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02102, dn = +|- 0.00268041, dEa = +|- 0.0168811 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00907802 1.59667981 12.62555997 +Pt 2.83546212 1.6279253 12.58289103 +Pt 5.66866457 1.62758125 12.58820382 +Pt 1.41880015 4.07531357 12.56386855 +Pt 4.27638961 4.09073662 12.63960016 +Pt 7.06026142 4.0945524 12.62911728 +Pt 2.84830268 6.53674996 12.6181935 +Pt 5.65099107 6.51859372 12.66477798 +Pt 8.49557872 6.53403083 12.58024856 +Pt 0.00148707 0.03293163 15.07887638 +Pt 2.85998401 0.00526407 14.90947796 +Pt 5.65453178 -0.01522114 14.90905875 +Pt 1.44134671 2.46297659 14.91845211 +Pt 4.24420305 2.40240146 14.91389267 +Pt 7.1072252 2.42363745 14.8980919 +Pt 2.80065501 4.8813882 14.89847171 +Pt 5.66745285 4.83936189 15.09305264 +Pt 8.54322669 4.88888669 14.90131878 +C 6.56563867 4.70923654 18.09472347 +C 5.7780903 5.11090559 16.91606812 +H 7.11015433 5.56920075 18.50411655 +H 5.89411571 4.33731038 18.87990455 +H 7.27843467 3.92841138 17.81460846 +C 0.06213303 -0.10740204 17.05638147 +H -0.86272382 -0.38341264 17.5683944 +H 0.68829969 0.60850015 17.59201276 +H 0.73179296 -1.23802714 17.21493229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 496, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.18721e-11,'m^2/(molecule*s)'), n=0.664795, Ea=(72.7464,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01779, dn = +|- 0.00227166, dEa = +|- 0.0143068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01851111 1.59784154 12.6289753 +Pt 2.84142575 1.62697541 12.57422175 +Pt 5.68119445 1.625576 12.58496075 +Pt 1.42434596 4.07370397 12.57019408 +Pt 4.27587645 4.08465532 12.61705906 +Pt 7.07242986 4.09049894 12.6286624 +Pt 2.85391844 6.53482281 12.60911347 +Pt 5.6540169 6.52368395 12.66123194 +Pt 8.50444327 6.5277258 12.58003182 +Pt 0.03545732 0.04571913 15.07420496 +Pt 2.89128089 0.00330785 14.88951271 +Pt 5.68815446 -0.01242856 14.90523759 +Pt 1.47701004 2.46907864 14.91859134 +Pt 4.27979749 2.41967478 14.89367133 +Pt 7.12878043 2.43849925 14.90562332 +Pt 2.8533524 4.8894488 14.8859295 +Pt 5.74077622 4.85472052 15.03053681 +Pt 8.56893221 4.89506719 14.91987109 +N 5.70379059 5.11660887 17.10544893 +C 5.27552385 4.03384603 18.00883522 +H 5.32379461 4.38236864 19.04575949 +H 4.25313046 3.74261902 17.76805242 +H 5.92386947 3.16093273 17.89526366 +H 6.63631218 5.43723071 17.37594549 +C 0.00209229 -0.0223457 17.07962649 +H -0.97445339 -0.20193606 17.53684013 +H 0.56164741 0.77167127 17.58082382 +H 0.72257038 -1.18140384 17.18720934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 497, +label = "O=CC[Pt] + N=C=[Pt] <=> [Pt]C=N + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.13806e-13,'m^2/(molecule*s)'), n=1.24235, Ea=(69.4776,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02746, dn = +|- 0.00349062, dEa = +|- 0.0219838 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00693628 1.61363219 12.61360879 +Pt 2.83287007 1.63421108 12.57816457 +Pt 5.66435089 1.63663467 12.58430695 +Pt 1.41570825 4.09190736 12.56710074 +Pt 4.2634527 4.09984168 12.62661814 +Pt 7.05870334 4.10998369 12.61198223 +Pt 2.85202225 6.55302027 12.62813683 +Pt 5.64352876 6.52976237 12.67606751 +Pt 8.49491598 6.54442513 12.58089483 +Pt -0.00246362 0.05279348 15.11331904 +Pt 2.8499222 0.01308944 14.90080262 +Pt 5.64764857 0.00675519 14.91032544 +Pt 1.43396211 2.4865359 14.89909646 +Pt 4.23897613 2.44121388 14.90256123 +Pt 7.08297413 2.47055684 14.87672774 +Pt 2.81542286 4.90487781 14.89451372 +Pt 5.66903331 4.8788347 15.11262756 +Pt 8.51427018 4.91356332 14.90428516 +O 3.63403707 4.43544754 18.33192832 +C 5.8376509 4.79728781 17.22833642 +C 4.51711031 4.99457765 17.7845667 +H 6.50083242 5.62121519 17.49047047 +H 6.21988294 3.829048 17.56119837 +H 4.25103025 6.35654027 17.49068093 +N 8.49059031 0.9821878 18.01461631 +C 8.48626236 0.1803153 17.07381357 +H 8.49609225 1.97941761 17.79988846 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 498, +label = "[Pt]=CCC#[Pt] + CC=[Pt] <=> CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.2549e-08,'m^2/(molecule*s)'), n=0.505777, Ea=(107.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01199, dn = +|- 0.00153598, dEa = +|- 0.00967354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00808582 1.66519734 12.63409079 +Pt 2.83147112 1.64145028 12.52960614 +Pt 5.7412821 1.63098224 12.60122042 +Pt 1.47839271 4.12948001 12.60743114 +Pt 4.2728699 4.15846019 12.59151478 +Pt 7.12147945 4.13145844 12.62766026 +Pt 2.82614032 6.5570213 12.7953722 +Pt 5.66978216 6.53380705 12.64699113 +Pt 8.55088444 6.58495444 12.60612941 +Pt 0.1119637 0.11157286 14.9750571 +Pt 2.91546912 0.06864554 14.87598154 +Pt 5.7859249 0.15008052 15.29948862 +Pt 1.50579008 2.52358695 14.90153484 +Pt 4.27412797 2.44766848 14.70944664 +Pt 7.25299642 2.57572421 15.05702862 +Pt 2.97932902 4.9775421 15.30271424 +Pt 5.87842731 5.02068253 15.17370423 +Pt 8.72662312 5.05078082 14.88814579 +C 5.26754282 3.35954177 17.22344251 +C 6.60860061 3.67630296 16.64980284 +C 4.40187407 3.83134451 16.10587206 +H 5.05182022 3.70767732 18.23965557 +H 5.22322248 2.06560866 17.28697073 +H 7.38421522 4.02030317 17.33387499 +C 4.56903867 -0.03385022 18.11002991 +C 5.58001184 0.63157933 17.21826198 +H 3.55881711 -0.00309247 17.69682098 +H 4.8454182 -1.09088139 18.22355591 +H 4.56510732 0.4186705 19.10866749 +H 6.55135802 0.82001053 17.68808384 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 499, +label = "C=C(C)[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08253e-17,'m^2/(molecule*s)'), n=3.22901, Ea=(74.1076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02694, dn = +|- 0.00342516, dEa = +|- 0.0215716 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07127271 1.61060335 12.62605013 +Pt 2.75187179 1.6514838 12.55590791 +Pt 5.59196426 1.63315843 12.58562341 +Pt 1.30597808 4.10540659 12.61561371 +Pt 4.17893017 4.10753722 12.61093714 +Pt 7.00995483 4.1014465 12.61752048 +Pt 2.78040902 6.55602577 12.63349164 +Pt 5.57653338 6.53512149 12.63507435 +Pt 8.42834552 6.51659404 12.61144631 +Pt -0.11428105 0.02117936 15.09754781 +Pt 2.71465069 0.06082235 14.84805921 +Pt 5.48995003 -0.00733932 14.91945303 +Pt 1.2582077 2.50885755 14.91667357 +Pt 4.06937736 2.44538965 14.88635752 +Pt 6.91487147 2.45503281 14.88700558 +Pt 2.59389712 4.91311193 14.90470029 +Pt 5.43171636 4.84895932 15.01777445 +Pt 8.18075791 4.92892381 15.25454773 +C 4.87763166 4.06374639 17.99406235 +C 7.16602419 5.10119627 17.16481427 +C 5.67928934 4.98370527 17.0816412 +H 5.17957222 3.01792935 17.92283416 +H 3.81029741 4.12123031 17.75745319 +H 4.99671541 4.39338609 19.03621619 +H 7.63144879 4.32715987 17.7803871 +H 7.47872915 6.11222049 17.44445682 +C 0.01846223 -1.369e-05 16.99315462 +H -0.73858318 -0.47384119 17.61604885 +H 0.80800954 0.52252074 17.53168151 +H 0.97685631 -1.35320652 17.21124901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 500, +label = "CC(C)[Pt] + [Pt]NN=O <=> CC(C)=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.30788e-17,'m^2/(molecule*s)'), n=1.63106, Ea=(61.5815,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01724, dn = +|- 0.00220261, dEa = +|- 0.013872 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04836733 1.63327167 12.70529124 +Pt 2.80538638 1.65378918 12.57071291 +Pt 5.6628136 1.66089891 12.62637924 +Pt 1.39551311 4.0987566 12.57522515 +Pt 4.22658011 4.10730776 12.56834543 +Pt 7.06843587 4.06219062 12.63168146 +Pt 2.82946554 6.57071099 12.62493057 +Pt 5.63526126 6.57591944 12.59525545 +Pt 8.48016624 6.5563942 12.56759448 +Pt -0.03599522 0.06497861 15.07859401 +Pt 2.8196446 0.06538056 14.89412726 +Pt 5.606462 0.05471918 14.90412254 +Pt 1.38930434 2.52087264 14.90423322 +Pt 4.19152313 2.50503518 14.87687281 +Pt 7.01527002 2.60617299 15.21353245 +Pt 2.77880324 4.94251272 14.89252951 +Pt 5.62087631 4.97341614 14.850789 +Pt 8.47014063 4.99419498 14.90301983 +C 8.05152107 3.4919148 17.92989375 +C 5.57734407 3.0434908 17.88229866 +C 6.91471628 2.77374118 17.23770049 +H 7.94083983 3.41905947 19.02062029 +H 8.02301658 4.56414496 17.67726898 +H 9.03584782 3.1137461 17.64675509 +H 5.62546232 2.80156213 18.95403834 +H 5.33423493 4.11356218 17.81652608 +H 4.75548227 2.47232577 17.44249231 +H 7.13352095 1.3852961 17.40751557 +O 9.53637546 -0.63243529 17.726723 +N 7.49943615 0.26452926 17.80761566 +N 8.5617348 -0.123646 17.13235956 +H 7.6973334 0.1984908 18.81354626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 501, +label = "C=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.6224e-12,'m^2/(molecule*s)'), n=0.828616, Ea=(211.644,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04473, dn = +|- 0.00563803, dEa = +|- 0.0355081 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00695254 1.66120925 12.60210788 +Pt 2.81694883 1.63867314 12.62278014 +Pt 5.6584924 1.63478739 12.5765717 +Pt 1.43961364 4.05640885 12.71001081 +Pt 4.23960365 4.09938819 12.61214547 +Pt 7.06861074 4.10629303 12.61407148 +Pt 2.78147009 6.49590129 12.5730541 +Pt 5.65893622 6.54640105 12.60444489 +Pt 8.46204873 6.53248962 12.62618368 +Pt -0.15165922 0.00656649 14.82469105 +Pt 2.86609605 0.02207544 15.04674983 +Pt 5.60251598 0.00179393 14.90758368 +Pt 1.39671459 2.36431707 15.21129131 +Pt 4.2882828 2.46279164 14.88867224 +Pt 7.06189442 2.47028082 14.90866083 +Pt 2.79601224 4.85503287 15.16272458 +Pt 5.70728169 4.91191199 15.0099761 +Pt 8.50655296 4.88458249 14.9440188 +C 4.68675358 6.27422582 17.43542711 +C 4.59938265 5.92373092 18.71767874 +C 4.31365476 5.84214213 16.16716091 +H 5.47892585 7.42324903 17.1643962 +H 5.1217677 6.4838301 19.48269422 +H 4.03748926 5.05460026 19.03245838 +O 2.74367993 1.51106353 17.67261099 +C 2.03550384 1.02641212 16.6438724 +H 3.2529738 2.28533105 17.37314084 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 502, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.01064e-10,'m^2/(molecule*s)'), n=0.532308, Ea=(23.747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0289, dn = +|- 0.0036704, dEa = +|- 0.0231161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01661296 1.61054198 12.60994382 +Pt 2.87167703 1.6099191 12.57838385 +Pt 5.7128436 1.61186304 12.60518026 +Pt 1.43200201 4.08325351 12.61941824 +Pt 4.29427791 4.05205392 12.63026671 +Pt 7.10265193 4.05701933 12.5987491 +Pt 2.8796246 6.50241827 12.5745569 +Pt 5.71074937 6.51236217 12.63196766 +Pt 8.5196845 6.51777287 12.62729179 +Pt 0.08664531 -0.05012629 14.92750006 +Pt 2.91237672 -0.04238095 14.96337065 +Pt 5.81305907 -0.07601353 14.87207567 +Pt 1.53198651 2.38392332 14.89126101 +Pt 4.33438222 2.3769621 14.94377435 +Pt 7.17974513 2.38380416 15.05746551 +Pt 2.95531318 4.84026826 14.93770467 +Pt 5.75193073 4.84855555 15.0358829 +Pt 8.64682641 4.8174504 14.98354263 +C 6.70384533 3.80202646 17.78045428 +C 7.03814626 3.96906719 16.31670156 +H 6.63202239 4.78040561 18.26676756 +H 5.75107526 3.28079469 17.87243106 +H 7.4804472 3.20872247 18.27928782 +H 8.22762643 4.64245866 16.5871061 +O 8.07563589 7.59776195 19.07350017 +O 7.15716305 7.26307555 17.10556481 +O 8.86564584 8.77459689 17.3081065 +C 8.05228418 7.92340583 17.74184839 +H 8.75901212 8.14926188 19.49319058 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 503, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10629e-15,'m^2/(molecule*s)'), n=2.71737, Ea=(148.498,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0129, dn = +|- 0.00165191, dEa = +|- 0.0104037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02987774 1.6211105 12.58809353 +Pt 2.83752313 1.62125645 12.58636226 +Pt 5.68270676 1.63708994 12.57261725 +Pt 1.43028031 4.1137745 12.56483875 +Pt 4.28047481 4.11001252 12.60885173 +Pt 7.08544878 4.11109341 12.61932537 +Pt 2.8813278 6.56631773 12.6317598 +Pt 5.68153195 6.52056796 12.68767912 +Pt 8.47591717 6.56639926 12.65846705 +Pt -0.0013846 0.06280793 15.0722309 +Pt 2.91618512 -0.02229743 15.09195068 +Pt 5.69788383 -0.00038337 14.91698403 +Pt 1.45699966 2.52935553 14.88061658 +Pt 4.26754987 2.43892597 14.84843821 +Pt 7.12927239 2.44459005 14.86383572 +Pt 2.84804353 4.91381695 14.90649909 +Pt 5.69149782 4.78239473 15.14507535 +Pt 8.55372861 4.8963097 14.93665206 +N 5.20216914 5.20035466 17.96300177 +C 5.62372926 4.36978692 17.07752234 +H 5.22748605 4.94396915 18.94707627 +H 5.0727095 6.36565344 17.49802327 +H 5.9533077 3.37851529 17.39708246 +C 7.25077165 8.59135552 17.97634719 +C 6.55033424 8.06877227 16.9495135 +C 5.3498451 7.44889214 16.68166794 +H 8.31611764 8.75862304 17.90404458 +H 6.7485152 8.84276338 18.90659011 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 504, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13352e-11,'m^2/(molecule*s)'), n=0.750606, Ea=(67.2543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02923, dn = +|- 0.00371215, dEa = +|- 0.023379 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0035815 1.63572241 12.57939748 +Pt 2.82296271 1.61013383 12.62640241 +Pt 5.65458386 1.64021975 12.58665163 +Pt 1.41771182 4.08492112 12.5665551 +Pt 4.2649381 4.10910654 12.63001738 +Pt 7.0597547 4.09536776 12.61054165 +Pt 2.82655488 6.54162234 12.57652353 +Pt 5.6701144 6.52288587 12.66875982 +Pt 8.4790312 6.54799731 12.60611345 +Pt -0.04873257 0.01826697 14.89917266 +Pt 2.80766154 0.06851228 15.00687154 +Pt 5.65513831 0.01645533 14.90341275 +Pt 1.36658578 2.49617286 14.91743189 +Pt 4.21668273 2.47994023 14.8999589 +Pt 7.06077276 2.45014536 14.90416015 +Pt 2.77266247 4.92267028 14.91322892 +Pt 5.58750367 4.8748372 15.12349409 +Pt 8.47958735 4.90598455 14.87270943 +C 4.61388914 4.70291429 18.05720471 +C 5.80520921 4.81387035 17.14186885 +H 4.16163842 3.70329494 17.98957041 +H 3.8343896 5.43601849 17.84014273 +H 4.94233347 4.832669 19.0976092 +H 6.60796149 4.12536299 17.43184534 +H 6.37922821 6.03868922 17.18920391 +N 2.72992521 -0.15268437 17.07005906 +H 2.1701942 0.57334733 17.51850742 +H 3.65493017 -0.16077627 17.50106105 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 505, +label = "C=CC[Pt] + CC[Pt] <=> C=CC=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47241e-17,'m^2/(molecule*s)'), n=2.56067, Ea=(148.03,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04699, dn = +|- 0.0059164, dEa = +|- 0.0372614 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {17,S} +10 C u0 p0 c0 {9,S} {11,D} {14,S} +11 C u0 p0 c0 {10,D} {15,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00988891 1.63766928 12.61949869 +Pt 2.8372361 1.62727414 12.58462981 +Pt 5.68249406 1.63747256 12.63148438 +Pt 1.41660616 4.08081313 12.59189777 +Pt 4.2511425 4.08091143 12.59480479 +Pt 7.08058844 4.05339288 12.64477031 +Pt 2.83476426 6.53160498 12.59067617 +Pt 5.67093809 6.52763422 12.58486615 +Pt 8.49592153 6.52871941 12.58472467 +Pt 0.01592402 -0.02418059 14.89383986 +Pt 2.84312368 -0.01327703 14.92297509 +Pt 5.66340028 -0.0267147 14.90887183 +Pt 1.43602151 2.43750133 14.90447039 +Pt 4.24855842 2.43729403 14.91333524 +Pt 7.09411529 2.43144952 15.14784407 +Pt 2.83790309 4.88712318 14.92016945 +Pt 5.66749626 4.89918513 14.92395409 +Pt 8.50645912 4.90074781 14.92162161 +C 5.93049582 2.39229228 17.92900114 +C 7.21877955 2.36486246 17.22331164 +C 5.57409513 3.36367421 18.78889621 +H 5.24415568 1.56976991 17.74270693 +H 7.90193798 3.14898134 17.55917358 +H 7.74774532 1.36250379 17.36588694 +H 4.61582455 3.34517639 19.29467137 +H 6.22676549 4.20731538 18.9930563 +C -0.95062713 -0.79771623 18.72764733 +C 0.14678933 0.10771481 18.34400994 +H -0.54801112 -1.57945365 19.39609578 +H -1.37520828 -1.32076963 17.86579724 +H -1.73830503 -0.28872714 19.28849751 +H 0.85322116 -0.18675474 17.57558273 +H 0.46680001 0.8903074 19.02308157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 506, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.16044e-08,'m^2/(molecule*s)'), n=0.825178, Ea=(88.6336,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0737, dn = +|- 0.00916153, dEa = +|- 0.0576991 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08078919 1.67371707 12.5910861 +Pt 2.79086115 1.64685864 12.58660018 +Pt 5.62944816 1.70855666 12.69003245 +Pt 1.33130039 4.14226643 12.56167886 +Pt 4.17652823 4.14267824 12.62214886 +Pt 6.98407658 4.14252743 12.62609132 +Pt 2.75530526 6.60030476 12.61391348 +Pt 5.57910507 6.56533322 12.63648018 +Pt 8.41019846 6.54355598 12.69343617 +Pt -0.29467758 0.22375494 15.03491264 +Pt 2.62837815 0.14802113 15.05037342 +Pt 5.43569739 0.13126529 14.96878342 +Pt 1.25525026 2.57490229 14.83739069 +Pt 4.00024479 2.56316231 14.94656603 +Pt 6.80073795 2.6117694 15.06426341 +Pt 2.53577104 5.0218691 14.90672958 +Pt 5.26413032 5.11860749 15.12654514 +Pt 8.26559538 5.0676187 15.04812915 +N 7.5855609 3.82446716 16.51392919 +C 7.40950172 3.93822139 17.77090113 +H 7.8247206 4.78876935 18.31100494 +H 6.79992957 3.21654322 18.31493794 +H 4.71906909 4.34778512 16.41320668 +C 5.36380285 7.02786094 17.70417123 +C 5.39127515 6.87013594 16.21447525 +H 5.18717039 8.07773442 17.95905958 +H 4.56450937 6.42189322 18.1402969 +H 6.3189864 6.72859185 18.14654716 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 507, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.74541e-13,'m^2/(molecule*s)'), n=1.30967, Ea=(86.1699,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02757, dn = +|- 0.00350376, dEa = +|- 0.0220666 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02666547 1.65277295 12.62888491 +Pt 2.85820043 1.65686616 12.63782381 +Pt 5.66089098 1.6611911 12.66696438 +Pt 1.41301357 4.08848417 12.58994589 +Pt 4.24656526 4.07657773 12.6204294 +Pt 7.07621313 4.07511759 12.62183788 +Pt 2.82824624 6.54429917 12.5774767 +Pt 5.6630145 6.55265961 12.5673453 +Pt 8.49215955 6.54549557 12.58165443 +Pt 0.00200485 -0.00033978 14.90469491 +Pt 2.81749864 -0.00854549 14.91423642 +Pt 5.66465309 -0.01091731 14.89966298 +Pt 1.39892105 2.45789339 14.91039732 +Pt 4.24417407 2.44933583 15.11348591 +Pt 7.08249674 2.46814742 15.14210233 +Pt 2.81927647 4.92815823 14.90153514 +Pt 5.65879772 4.94888643 14.88478265 +Pt 8.49669293 4.92532734 14.90599837 +C 7.54461254 1.59680593 18.07902743 +C 6.93996831 2.63351201 17.16180354 +H 7.28471119 1.81284693 19.12223131 +H 7.22482377 0.58289205 17.83241326 +H 8.63556401 1.63148765 17.98810516 +H 7.13498405 3.66395289 17.47420117 +C 4.31958668 2.52493239 17.0544313 +H 4.08911557 3.45944577 17.56690502 +H 4.16144533 1.61313468 17.63363732 +H 5.73624357 2.57204887 17.30138367 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 508, +label = "CC[Pt] + NC=[Pt] <=> CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12216e-18,'m^2/(molecule*s)'), n=2.63158, Ea=(96.5299,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02318, dn = +|- 0.00295205, dEa = +|- 0.0185919 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01200962 1.60625914 12.6228086 +Pt 2.84065463 1.63228726 12.57630093 +Pt 5.67457522 1.62770394 12.59089468 +Pt 1.42602267 4.08022763 12.57210206 +Pt 4.27709144 4.09374256 12.63645761 +Pt 7.06390992 4.09224054 12.63375958 +Pt 2.86024273 6.53962618 12.63266313 +Pt 5.65931593 6.52222641 12.65111787 +Pt 8.50428488 6.5291997 12.57880007 +Pt -0.00094156 0.00507805 15.11773501 +Pt 2.85565542 0.00064153 14.88249189 +Pt 5.6597085 -0.01568288 14.911608 +Pt 1.43811488 2.45043965 14.9147591 +Pt 4.25237857 2.42184538 14.90492531 +Pt 7.10164315 2.42602432 14.90904603 +Pt 2.8235515 4.87434165 14.91141245 +Pt 5.68661993 4.8839879 15.13411179 +Pt 8.53160011 4.88715933 14.90793622 +C 5.08307881 4.11807423 18.06096781 +C 5.78164567 5.01030247 17.0833126 +H 4.08896554 3.81413432 17.73299765 +H 5.0268112 4.58490729 19.05107707 +H 5.68748567 3.20497556 18.15535822 +H 6.69108216 5.4815233 17.46575525 +H 4.97032094 6.28451747 17.23012992 +N -1.03699048 -0.12997905 17.95582246 +C 0.11297863 -0.04208265 17.18625435 +H -1.28192006 0.67327349 18.51735109 +H -1.83281664 -0.6031692 17.54567375 +H 0.79853046 0.71294476 17.57536099 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 509, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.49699e-19,'m^2/(molecule*s)'), n=2.56767, Ea=(20.9475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01172, dn = +|- 0.00150081, dEa = +|- 0.00945206 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01395246 1.63400196 12.65087511 +Pt 2.83398223 1.62735401 12.58078864 +Pt 5.68406862 1.63736768 12.62161213 +Pt 1.41977946 4.08630859 12.58033031 +Pt 4.25388873 4.08394522 12.58748872 +Pt 7.08735742 4.04784673 12.63579007 +Pt 2.85103439 6.54221837 12.61891266 +Pt 5.64914596 6.54382421 12.62209942 +Pt 8.49209006 6.52981138 12.5700406 +Pt 0.05404871 -0.04922249 15.00729406 +Pt 2.8765251 -0.01037836 14.91800952 +Pt 5.65752024 -0.02030862 14.89275397 +Pt 1.43242935 2.45585499 14.90031262 +Pt 4.23423036 2.44245685 14.89704579 +Pt 7.04812215 2.47032158 15.15714588 +Pt 2.8324689 4.8745407 14.91507458 +Pt 5.68637021 4.88662433 14.90933633 +Pt 8.52192317 4.91016277 14.9210095 +O 7.6751946 3.44992142 17.85392143 +C 5.82285681 2.01380739 18.00402362 +C 7.06247503 2.39086895 17.23102127 +H 5.04553286 2.77689857 17.87485757 +H 6.06367372 1.94559199 19.07111979 +H 5.42366655 1.05977582 17.65902773 +H 7.81679369 1.29466668 17.20341336 +H 8.41504993 3.75515806 17.29042308 +N -0.31457694 -0.85293924 17.98189071 +N 0.04667879 0.18010516 17.1057818 +H 0.47223228 -1.4735287 18.16953587 +H -1.07561317 -1.38733023 17.56743192 +H 0.98050847 0.49366219 17.38415286 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 510, +label = "CC(C)[Pt] + C=C=C[Pt] <=> CC(C)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.51519e-16,'m^2/(molecule*s)'), n=2.46161, Ea=(51.9691,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01829, dn = +|- 0.00233455, dEa = +|- 0.0147029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00187861 1.64553645 12.64927218 +Pt 2.83831693 1.64145109 12.58109923 +Pt 5.67898578 1.66330751 12.61380102 +Pt 1.45412589 4.11697356 12.64002362 +Pt 4.23162474 4.11552019 12.63491519 +Pt 7.09268408 4.05175451 12.64057374 +Pt 2.84150851 6.54874813 12.60129097 +Pt 5.65062182 6.54977452 12.61343687 +Pt 8.48495146 6.53066194 12.56116428 +Pt 0.06460866 0.01342776 14.98807065 +Pt 2.86377505 0.0163189 14.90676057 +Pt 5.62078474 0.01462057 14.83667142 +Pt 1.45095714 2.48949743 14.89822104 +Pt 4.23728353 2.48635685 14.90105892 +Pt 7.0785946 2.41743207 15.21842498 +Pt 2.84587075 4.99047257 15.17982048 +Pt 5.71491665 4.88954039 14.9087156 +Pt 8.50285828 4.91687592 14.92046541 +C 8.22371261 2.67765198 18.00242367 +C 5.79014396 1.9513023 17.9727139 +C 7.09884385 2.03748535 17.21622283 +H 8.07020725 3.76264627 18.02252589 +H 9.19963146 2.49587192 17.5461672 +H 8.23075683 2.31193535 19.03736263 +H 5.96456845 1.60024807 18.99772663 +H 5.34752642 2.95402384 18.02756001 +H 5.06684929 1.29396695 17.48862462 +H 7.46452623 0.7698861 17.16114459 +C -1.47323835 -2.12565381 18.20505055 +C -1.10711869 -1.55905906 17.03587156 +C -0.31615118 -0.33990362 16.91531511 +H -1.99016271 -3.07402392 18.25975028 +H -1.2519439 -1.62562976 19.14665836 +H 0.48775536 -0.162212 17.63688358 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 511, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56975e-13,'m^2/(molecule*s)'), n=1.65399, Ea=(47.7004,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02092, dn = +|- 0.00266764, dEa = +|- 0.0168007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00045839 1.59837556 12.62696351 +Pt 2.82529811 1.622369 12.5799928 +Pt 5.66485741 1.62426474 12.58947429 +Pt 1.40387927 4.06967419 12.57294836 +Pt 4.25699157 4.08299237 12.61389005 +Pt 7.05353618 4.08835589 12.63187735 +Pt 2.84227895 6.53244639 12.6136717 +Pt 5.64783479 6.51505165 12.64292345 +Pt 8.49145934 6.52317043 12.57876617 +Pt -0.00353225 0.01256062 15.01026807 +Pt 2.85108563 -0.02654909 14.89347237 +Pt 5.64327288 -0.02851399 14.90742388 +Pt 1.43474729 2.45167939 14.92099093 +Pt 4.24025528 2.4115028 14.89732557 +Pt 7.08287841 2.42959534 14.91343358 +Pt 2.80789741 4.86803209 14.88840291 +Pt 5.69136773 4.83138848 15.09637101 +Pt 8.5130539 4.88100698 14.92652475 +N 4.92809479 3.81268836 17.84436994 +C 5.61865034 4.81059101 17.22827752 +H 6.61913584 4.90428595 17.65666055 +H 4.98022274 5.96810677 17.19449358 +H 5.39412998 3.11331777 18.40733904 +H 4.01136734 3.55693639 17.49826705 +N 0.10988537 -0.18298437 17.07320318 +H -0.81642942 -0.18712772 17.50035208 +H 0.64517368 0.58316758 17.48165877 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 512, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74686e-08,'m^2/(molecule*s)'), n=0.669271, Ea=(103.22,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02669, dn = +|- 0.00339337, dEa = +|- 0.0213713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03849364 1.64716504 12.63855126 +Pt 2.76052259 1.60101009 12.54114908 +Pt 5.69511878 1.61645499 12.57591074 +Pt 1.44247619 4.11838747 12.61696446 +Pt 4.25645108 4.21797631 12.52559094 +Pt 7.07175888 4.09820916 12.64966546 +Pt 2.81099607 6.54967967 12.76632617 +Pt 5.70622773 6.53503238 12.79069755 +Pt 8.49415068 6.55834783 12.62327414 +Pt 0.03791079 0.04537672 15.00226266 +Pt 2.89202829 0.07073118 15.15441995 +Pt 5.71466232 0.0039021 15.07524459 +Pt 1.38637512 2.46598444 14.89738212 +Pt 4.19521918 2.56572744 14.5749658 +Pt 7.08960742 2.45007249 15.13167852 +Pt 2.82400255 4.93392039 15.31126311 +Pt 5.79168582 4.93288039 15.31882825 +Pt 8.56232301 4.90777702 14.90050451 +C 4.91735653 3.12833887 17.22687144 +C 6.30692007 3.39092181 16.76187401 +C 4.19933135 3.80042133 16.13865537 +H 4.66906774 3.35468646 18.26740076 +H 4.60621337 1.77561241 17.04966676 +H 7.05592202 3.64057061 17.5146596 +O 4.39781208 -0.30000373 17.74320648 +N 4.39348858 0.50937604 16.59217543 +H 4.50701472 -1.2172892 17.41451871 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 513, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48651e-18,'m^2/(molecule*s)'), n=2.41576, Ea=(136.039,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00911, dn = +|- 0.00116778, dEa = +|- 0.00735463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00917094 1.63366557 12.5807883 +Pt 2.81810911 1.62421401 12.59529948 +Pt 5.65168907 1.63676044 12.5880854 +Pt 1.40944951 4.08657395 12.57197607 +Pt 4.26242522 4.10417899 12.63843347 +Pt 7.05524527 4.09704339 12.62251089 +Pt 2.81871815 6.53994288 12.58539486 +Pt 5.65766271 6.51838703 12.65518245 +Pt 8.47202092 6.5469756 12.60400938 +Pt -0.02963448 0.01607321 14.90449377 +Pt 2.81708683 0.0251948 15.0207282 +Pt 5.63922706 0.00599275 14.91127379 +Pt 1.39303708 2.46088494 14.9126464 +Pt 4.21324021 2.440532 14.89981998 +Pt 7.06918133 2.44176871 14.90460006 +Pt 2.79145022 4.90778042 14.90285513 +Pt 5.64620199 4.91480648 15.15184966 +Pt 8.49709697 4.90631922 14.89278212 +C 4.71749448 4.69754248 18.06088507 +C 5.83222196 4.79877354 17.07464229 +H 4.43294358 3.63484059 18.11194036 +H 3.82902692 5.26098772 17.77478431 +H 5.05123414 4.98700265 19.06264433 +H 6.8054632 4.45563632 17.43704682 +H 6.42518963 6.32044071 17.37864073 +O 3.70966746 0.1945762 18.04476792 +C 2.61979112 0.03807954 17.51946219 +H 1.82320957 0.80393202 17.49140809 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 514, +label = "CCO[Pt] + O=CC[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10738e-17,'m^2/(molecule*s)'), n=1.67498, Ea=(18.7182,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03736, dn = +|- 0.00472534, dEa = +|- 0.0297601 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {15,S} {16,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {7,S} +16 *6 X u0 p0 c0 {7,vdW} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01362496 1.639854 12.66969275 +Pt 2.82717677 1.65648391 12.57649582 +Pt 5.67254376 1.66178122 12.60935544 +Pt 1.41591732 4.10482826 12.58004682 +Pt 4.24611265 4.11019726 12.58021235 +Pt 7.08314519 4.08689128 12.60622448 +Pt 2.84893305 6.57198471 12.6250465 +Pt 5.65216932 6.57765171 12.60177835 +Pt 8.49842737 6.56304309 12.57666143 +Pt 0.00561135 0.01820698 15.10713651 +Pt 2.84895725 0.04936948 14.90298013 +Pt 5.65141937 0.03249083 14.90556817 +Pt 1.43233777 2.50604264 14.90307181 +Pt 4.22927359 2.4967116 14.8891702 +Pt 7.0667062 2.54489759 15.00052206 +Pt 2.82033046 4.93554626 14.90420412 +Pt 5.66512613 4.96491299 14.87216029 +Pt 8.51042652 4.97173247 14.90959607 +O 7.06710545 2.40104636 17.15810082 +C 6.59154956 3.37238448 18.12419986 +C 5.16855553 3.09797033 18.58585603 +H 7.29567037 3.36062539 18.96462342 +H 6.67882018 4.34851165 17.63743921 +H 4.47365004 3.11668859 17.74187058 +H 5.09533346 2.12250001 19.07371111 +H 4.85386682 3.86222048 19.30281531 +O -1.81506304 -0.84058958 18.32773231 +C 0.2465158 -0.19601571 17.18745047 +C -1.10569173 -0.03811737 17.77808692 +H 0.89287022 0.62778253 17.49147153 +H 0.66779037 -1.17663166 17.42191978 +H -1.44008785 1.25899668 17.57254987 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 515, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77542e-14,'m^2/(molecule*s)'), n=1.76997, Ea=(107.952,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02062, dn = +|- 0.0026293, dEa = +|- 0.0165592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00974109 1.62417175 12.61108648 +Pt 2.82819091 1.62797567 12.59071859 +Pt 5.67299122 1.64040709 12.58259977 +Pt 1.41558081 4.10252218 12.56461679 +Pt 4.26252131 4.10750153 12.59720041 +Pt 7.071645 4.10545398 12.62783435 +Pt 2.86623613 6.56877981 12.6287348 +Pt 5.67598576 6.53623071 12.6521407 +Pt 8.48838833 6.55884717 12.61951109 +Pt 0.02536542 0.04677628 15.0710464 +Pt 2.86711996 0.04945349 15.05654239 +Pt 5.67050903 0.02508761 14.92460003 +Pt 1.42862236 2.53532172 14.8939958 +Pt 4.26465278 2.46828141 14.8629902 +Pt 7.10303891 2.45929374 14.90852857 +Pt 2.81422204 4.93783643 14.88660004 +Pt 5.6822157 4.86479472 15.02251719 +Pt 8.51714688 4.93998543 14.92663752 +N 5.49521494 4.93779736 17.14212335 +N 4.63328419 4.09303131 17.8479725 +H 6.43316669 4.79334501 17.51948726 +H 5.18610761 6.16396963 17.23823837 +H 4.92335204 3.11585269 17.82291461 +H 3.69067743 4.17787148 17.47146671 +O 3.01073519 0.84921293 17.8295871 +C 0.80940451 0.19943628 16.97407884 +C 2.21392794 0.51960634 16.97709697 +H 0.21305625 0.78173541 17.68213769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 516, +label = "CCC=[Pt] + NC#[Pt] <=> CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13706e-10,'m^2/(molecule*s)'), n=1.63302, Ea=(167.265,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01642, dn = +|- 0.00209807, dEa = +|- 0.0132136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {6,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01655465 1.5884253 12.58563355 +Pt 2.81918794 1.60388873 12.58099611 +Pt 5.65239241 1.61822803 12.57384326 +Pt 1.42179576 4.07996773 12.58311776 +Pt 4.26012192 4.09494246 12.62966523 +Pt 7.06473256 4.12586559 12.58449691 +Pt 2.83229841 6.53895624 12.64228299 +Pt 5.62178355 6.49662229 12.7424897 +Pt 8.50024125 6.55174174 12.61697574 +Pt 0.01923969 -0.03469897 15.2084846 +Pt 2.8233321 -0.02486134 14.95521228 +Pt 5.64749591 -0.00712517 15.05959939 +Pt 1.43964254 2.4426839 14.9031943 +Pt 4.19758772 2.43604256 14.86843825 +Pt 7.10529828 2.49032483 14.77541178 +Pt 2.83291406 4.86991245 14.92725841 +Pt 5.68683057 4.83355393 15.30278948 +Pt 8.52178448 4.91049146 14.90078996 +C 4.69570857 4.29654151 18.13241434 +C 4.92050167 3.63871582 19.50671768 +C 5.88845809 4.16926008 17.20795662 +H 3.80060166 3.87221666 17.66888892 +H 4.48608638 5.36773647 18.27959276 +H 5.83535934 4.00466655 19.98114228 +H 4.98791225 2.55225897 19.41621414 +H 4.0831671 3.86738705 20.17017925 +H 6.81879295 4.57763645 17.62695346 +N 6.81027594 1.55517049 17.38464566 +C 7.05633181 1.01067295 16.20703097 +H 7.48824236 1.44914899 18.13690104 +H 6.31938269 2.71424846 17.30032573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 517, +label = "O=C(O)O[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08229e-12,'m^2/(molecule*s)'), n=1.57474, Ea=(55.3058,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01931, dn = +|- 0.00246433, dEa = +|- 0.0155203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01952589 1.63540831 12.60485152 +Pt 2.82886958 1.61597822 12.63636378 +Pt 5.66984561 1.62424521 12.57648965 +Pt 1.45047894 4.06786757 12.64754357 +Pt 4.24142042 4.07549133 12.60334904 +Pt 7.10083585 4.07476691 12.56810404 +Pt 2.84445042 6.52985468 12.6202433 +Pt 5.67001722 6.53045159 12.59702397 +Pt 8.48014427 6.53817357 12.62413479 +Pt -0.01506466 -0.00468291 14.94314776 +Pt 2.8507737 -0.08591624 15.05574969 +Pt 5.65508551 -0.01970703 14.90532223 +Pt 1.43592643 2.49404889 15.07083164 +Pt 4.28272989 2.39662002 14.90899731 +Pt 7.07989923 2.42215542 14.91014313 +Pt 2.88392997 4.88838223 15.01009902 +Pt 5.71285808 4.81091137 14.85749261 +Pt 8.51214849 4.86469172 14.92450656 +O 3.69654466 4.25916425 19.1447568 +O 5.04616568 5.57102156 18.00523732 +O 2.94857908 5.03543349 17.19501652 +C 3.90461634 4.9963897 18.03679282 +H 2.86533447 3.76678458 19.01731264 +O 1.58137333 2.14921798 17.99979642 +C 1.35790272 0.23019657 16.44201591 +C 1.47215395 1.57790185 16.95372051 +H 1.00968752 -0.83990466 17.24474887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 518, +label = "O=CC[Pt] + vacantX <=> [Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.25702e-14,'m^2/(molecule*s)'), n=1.6259, Ea=(86.0321,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03204, dn = +|- 0.00406282, dEa = +|- 0.0255875 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {2,D} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01138995 1.61664283 12.66269032 +Pt 2.82889783 1.66893295 12.57509721 +Pt 5.66115715 1.65716838 12.59251313 +Pt 1.39416347 4.09552784 12.5617774 +Pt 4.25647275 4.11639303 12.60429592 +Pt 7.04371153 4.12043099 12.63854416 +Pt 2.84402036 6.56988409 12.61244787 +Pt 5.65433973 6.56551414 12.62118875 +Pt 8.50290468 6.55389038 12.57324786 +Pt 0.01553742 0.07844966 15.11921073 +Pt 2.90307283 0.08999446 14.85547542 +Pt 5.66252813 0.05578405 14.9131312 +Pt 1.42324911 2.51744917 14.92435435 +Pt 4.25348496 2.50985755 14.91467224 +Pt 7.07044858 2.52580429 14.93058671 +Pt 2.76185383 4.9136238 14.84862379 +Pt 5.68720992 4.96834794 15.04932382 +Pt 8.49802759 4.95536249 14.92358215 +O 4.66757965 4.89279915 18.66713317 +C 5.07695311 6.12770038 16.68435891 +C 4.2309524 5.30916058 17.61189195 +H 5.94220431 6.53530816 17.20871842 +H 4.20505765 7.44783526 16.73607928 +H 3.1929341 5.08364727 17.2682335 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 519, +label = "CC(C)[Pt] + C=CC=[Pt] <=> CC(C)=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65066e-19,'m^2/(molecule*s)'), n=2.49324, Ea=(54.6086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01201, dn = +|- 0.00153867, dEa = +|- 0.00969053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01876105 1.62107373 12.66351845 +Pt 2.83414 1.62754818 12.57438968 +Pt 5.68662572 1.64066158 12.63201305 +Pt 1.41759925 4.08267736 12.57316674 +Pt 4.2515815 4.08278897 12.58570328 +Pt 7.08074802 4.05136523 12.63009209 +Pt 2.85105628 6.54574237 12.62688363 +Pt 5.63864683 6.54773551 12.6314364 +Pt 8.49256752 6.53447236 12.56623178 +Pt 0.00324117 -0.01255626 15.12517225 +Pt 2.84877947 -0.00895189 14.90967529 +Pt 5.63805028 -0.02188615 14.89236826 +Pt 1.43011078 2.45088033 14.87875245 +Pt 4.23366927 2.4431461 14.8948966 +Pt 7.07366911 2.45885674 15.18762492 +Pt 2.82541166 4.88095996 14.89768662 +Pt 5.67116949 4.89054479 14.90637276 +Pt 8.50064001 4.91203775 14.89452353 +C 8.09172553 3.26635142 17.96577741 +C 5.87629845 2.0387114 17.97440854 +C 7.15580629 2.33496056 17.21928809 +H 8.15878643 2.97342876 19.02164209 +H 7.68529099 4.28406141 17.92101417 +H 9.09250301 3.29147208 17.53159424 +H 5.30327366 1.22372479 17.52990439 +H 6.09586362 1.79720499 19.02235356 +H 5.24507294 2.93556458 17.95736599 +H 7.76938159 1.21132804 17.24150344 +C -0.62387106 -0.88493744 17.97897633 +C -0.04865736 -1.33414067 19.11098054 +C 0.02724955 0.09800627 17.11890098 +H -1.58583256 -1.2781531 17.66285047 +H -0.51815277 -2.10113557 19.71598259 +H 0.92011078 -0.97060424 19.43848551 +H 0.95574245 0.50704908 17.52765435 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 520, +label = "NC[Pt] + C=CC#[Pt] <=> NC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4644e-19,'m^2/(molecule*s)'), n=2.59372, Ea=(236.398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01251, dn = +|- 0.00160124, dEa = +|- 0.0100846 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00602813 1.60829258 12.61929538 +Pt 2.82023402 1.62744491 12.58388533 +Pt 5.65166684 1.62636399 12.58905336 +Pt 1.40763228 4.07752747 12.57534069 +Pt 4.25303501 4.08648447 12.62479601 +Pt 7.05353562 4.09007811 12.61422189 +Pt 2.84506766 6.54575051 12.63863441 +Pt 5.64049035 6.52977354 12.64287553 +Pt 8.47893762 6.53107953 12.58542345 +Pt -0.09670162 -0.02352968 15.03121088 +Pt 2.82597157 -0.02555951 14.91616291 +Pt 5.59498759 -0.02496213 14.91441214 +Pt 1.40642997 2.4625563 14.92448435 +Pt 4.20995235 2.40769881 14.91600771 +Pt 7.0462586 2.44935718 14.89345518 +Pt 2.78432999 4.85026561 14.91612079 +Pt 5.67268766 4.82392691 15.05981223 +Pt 8.49467882 4.87881391 14.91905353 +N 5.03656684 4.11381654 17.92114875 +C 5.73645159 5.00491792 17.13875905 +H 6.74712325 5.15974502 17.52295169 +H 5.23353473 6.10621976 17.10805485 +H 5.54751243 3.51976621 18.55785966 +H 4.17897395 3.72039675 17.55587622 +C -0.00523225 0.63055972 18.10064434 +C -1.27068232 0.92808106 18.48688593 +C 0.30459987 0.08828869 16.82849803 +H 0.8176538 0.72085155 18.80903426 +H -2.10638033 0.80816131 17.80697537 +H -1.46930567 1.2660663 19.49780187 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 521, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73927e-09,'m^2/(molecule*s)'), n=0.0694897, Ea=(115.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02106, dn = +|- 0.00268552, dEa = +|- 0.0169134 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *2 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 H u0 p0 c0 {13,S} +16 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0010841 1.60518601 12.63476993 +Pt 2.83950091 1.6183426 12.61721564 +Pt 5.66394388 1.63360686 12.58961008 +Pt 1.41637708 4.07707229 12.55789905 +Pt 4.26250161 4.08921803 12.60280135 +Pt 7.06227954 4.0995418 12.60511005 +Pt 2.84944025 6.54492135 12.61297731 +Pt 5.66607614 6.54822048 12.63854982 +Pt 8.48999037 6.54263573 12.60046638 +Pt 0.01984433 0.00084339 15.08960701 +Pt 2.91132456 0.03500382 15.04168493 +Pt 5.67791897 0.0038288 14.90575884 +Pt 1.44206966 2.4745633 14.9080584 +Pt 4.26659679 2.46432609 14.9319518 +Pt 7.08094343 2.47142237 14.89684668 +Pt 2.80881691 4.8809841 14.8921708 +Pt 5.68193233 4.90472459 15.00673928 +Pt 8.53271456 4.88873971 14.89386881 +C 9.18827411 1.21863116 18.59829407 +C 7.28419968 -0.51704183 18.55448002 +C 8.15076817 0.46626528 17.83394643 +H 8.63915149 1.91903141 19.24809263 +H 9.82716738 1.82261517 17.95200233 +H 9.80322401 0.58325722 19.23523074 +H 7.85196707 -1.17939819 19.21236598 +H 6.59411539 0.0656298 19.18402776 +H 6.66489029 -1.10588214 17.87508537 +H 7.59816244 1.09264674 17.13855329 +O 3.0365384 -0.67169088 17.85256989 +C 0.93524082 -1.02853307 16.65686733 +C 2.3280513 -0.62113322 16.87244532 +H 0.52517622 -1.74675811 17.36286885 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 522, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> C=C(C)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.43015e-08,'m^2/(molecule*s)'), n=0.98732, Ea=(73.3055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00433, dn = +|- 0.000556023, dEa = +|- 0.00350182 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0275598 1.58870051 12.58721712 +Pt 2.84153869 1.60143883 12.57285495 +Pt 5.68018238 1.5992772 12.57281941 +Pt 1.45445559 4.0692792 12.62160397 +Pt 4.27597987 4.06522879 12.64401174 +Pt 7.05332061 4.0807265 12.65429633 +Pt 2.85958196 6.5011155 12.61223421 +Pt 5.6659755 6.48996865 12.64312554 +Pt 8.50398605 6.50257995 12.57613572 +Pt 0.03459199 -0.00708264 15.02513487 +Pt 2.8760022 -0.07351279 14.88660561 +Pt 5.68167975 -0.08243244 14.88960625 +Pt 1.46028084 2.3766145 14.92706075 +Pt 4.27343536 2.32231778 14.88109802 +Pt 7.14750795 2.34238031 14.86871636 +Pt 2.8739423 4.80387553 15.02138747 +Pt 5.75916259 4.73802056 15.21399635 +Pt 8.56050135 4.82615478 14.91255379 +C 5.97030712 3.28438191 17.97753969 +C 6.69454651 5.67329467 17.9134958 +C 6.01165472 4.65484891 17.33882529 +H 6.85955806 2.70761949 17.7046672 +H 5.10306737 2.70095344 17.6627019 +H 5.94536889 3.38093458 19.06758154 +H 7.23765568 5.49989231 18.83936889 +H 6.71526898 6.6807876 17.51822974 +O 3.77640573 7.22896156 17.87717011 +C 4.2428323 5.15083084 16.67973933 +C 4.05289751 6.60400295 16.88348019 +H 3.78796007 4.50292487 17.4304045 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 523, +label = "CC[Pt] + O=CO[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.24375e-13,'m^2/(molecule*s)'), n=1.86979, Ea=(121.868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04504, dn = +|- 0.00567569, dEa = +|- 0.0357454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00226577 1.61841602 12.59637628 +Pt 2.82605602 1.6293192 12.57306932 +Pt 5.66198194 1.63360314 12.58631548 +Pt 1.407085 4.08360502 12.573043 +Pt 4.25602029 4.09349265 12.61653261 +Pt 7.05137852 4.09938241 12.64144359 +Pt 2.83676305 6.54147476 12.60079782 +Pt 5.6510304 6.51124114 12.64673917 +Pt 8.49219932 6.53134538 12.57774792 +Pt -0.00692291 0.02490054 14.94724457 +Pt 2.86204345 -0.00187334 14.88613954 +Pt 5.65355328 -0.00893744 14.90498733 +Pt 1.43644731 2.45786344 14.90360985 +Pt 4.24126953 2.42992731 14.89054791 +Pt 7.09014602 2.44180956 14.90835407 +Pt 2.82508137 4.88130344 14.89007741 +Pt 5.7078216 4.84737726 15.1515004 +Pt 8.52902813 4.89588597 14.92196204 +C 4.98634039 3.85592709 18.00751801 +C 5.73483855 4.83986479 17.15805899 +H 5.50668581 2.88745687 18.03400547 +H 3.9591199 3.68380392 17.6831943 +H 4.9681164 4.22457644 19.04254103 +H 6.72815605 5.07309504 17.55476818 +H 5.05343449 6.07351968 17.21498065 +O 0.20298887 -0.23815626 17.23683664 +O 1.58162179 0.46584714 18.90008665 +C 0.7523159 0.69755593 18.05008686 +H 0.33216064 1.69636917 17.84112764 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 524, +label = "CC(O)[Pt] + [Pt]N=O <=> CC=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.62253e-11,'m^2/(molecule*s)'), n=1.42212, Ea=(182.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05808, dn = +|- 0.00727361, dEa = +|- 0.045809 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0350365 1.63707121 12.67896864 +Pt 2.81926977 1.63910701 12.57428285 +Pt 5.67663453 1.65123623 12.6332184 +Pt 1.40809395 4.08863669 12.57758541 +Pt 4.24213076 4.09554012 12.58434791 +Pt 7.07420958 4.06812639 12.62115274 +Pt 2.83718111 6.5529373 12.61418211 +Pt 5.63973585 6.55848972 12.60250545 +Pt 8.48683917 6.54572352 12.56858592 +Pt -0.01498476 -0.00515719 15.05168254 +Pt 2.82629248 0.01252837 14.90964588 +Pt 5.63044736 -0.00159146 14.90399627 +Pt 1.42835001 2.46489544 14.90857806 +Pt 4.21435846 2.45602515 14.88686572 +Pt 7.07562482 2.47233299 15.17156532 +Pt 2.81183093 4.90140013 14.90111116 +Pt 5.64737555 4.92814321 14.89544673 +Pt 8.49541154 4.93734086 14.89133687 +O 8.74251702 1.34806754 17.96141201 +C 5.97179623 2.30643134 18.00981698 +C 7.01164623 2.7639491 17.06032084 +H 5.24953311 3.13502185 18.08514812 +H 6.40132452 2.15630039 19.00339244 +H 5.43035996 1.41975584 17.68560335 +H 7.69496607 3.51631266 17.4529475 +H 9.50092966 1.63063646 17.40998855 +O 7.62194762 -0.69585367 17.90822034 +N 8.51663376 -0.17615182 17.33834754 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 525, +label = "[Pt]C=CC#[Pt] + CC(C)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94286e-05,'m^2/(molecule*s)'), n=-0.384057, Ea=(105.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02056, dn = +|- 0.00262152, dEa = +|- 0.0165102 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00867311 1.63292205 12.62060912 +Pt 2.84259221 1.70370003 12.60090543 +Pt 5.62981618 1.64511464 12.57387476 +Pt 1.36403978 4.14019231 12.63849912 +Pt 4.23712259 4.11386537 12.66559547 +Pt 7.04079177 4.11227001 12.60721123 +Pt 2.83791197 6.56627182 12.62448317 +Pt 5.60086632 6.55655692 12.67524728 +Pt 8.44581495 6.53365968 12.58313517 +Pt -0.09776973 0.0969066 15.29441467 +Pt 2.82341102 0.14086164 14.85868976 +Pt 5.58967809 -0.06622937 14.82463848 +Pt 1.43479764 2.49393216 14.91082378 +Pt 4.28164159 2.48667652 15.15842081 +Pt 7.0632862 2.42063134 14.8285489 +Pt 2.76910664 4.91945867 14.93267226 +Pt 5.5788216 5.13898631 15.04583558 +Pt 8.4375778 4.84205125 15.10118636 +C 6.05576913 4.14455895 16.99649616 +C 7.11024449 5.04221361 16.61354102 +C 5.87828948 2.83918192 16.40595186 +H 5.42954104 4.41955624 17.8479895 +H 7.27208267 5.89666858 17.27060928 +C 9.26699493 0.87849793 18.06717728 +C 6.80460025 0.59420382 17.7651636 +C 8.09993762 0.49897947 17.19628469 +H 9.00721124 1.74339562 18.69064936 +H 10.17517776 1.10278418 17.51158211 +H 9.47867777 0.04386307 18.75136655 +H 6.77111698 0.69587174 18.85385202 +H 6.01875508 -0.04729317 17.3615704 +H 6.2952423 1.70801956 17.27158397 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 526, +label = "CC(C)[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89192e-10,'m^2/(molecule*s)'), n=0.792484, Ea=(121.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02997, dn = +|- 0.00380405, dEa = +|- 0.0239578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0015395 1.60156838 12.59392208 +Pt 2.83132021 1.60984682 12.59734335 +Pt 5.66099653 1.60139448 12.59412376 +Pt 1.40100259 4.06007059 12.57340493 +Pt 4.2617179 4.06007815 12.57340163 +Pt 7.07819384 4.11079847 12.5520275 +Pt 2.83127632 6.52017607 12.61151623 +Pt 5.62985973 6.55047173 12.68486906 +Pt 8.52646682 6.55033997 12.68525617 +Pt 0.00701441 -0.09628936 15.08524557 +Pt 2.83082764 -0.05963847 14.97287976 +Pt 5.65478226 -0.0970324 15.08506925 +Pt 1.41129718 2.3752717 14.91764867 +Pt 4.2512391 2.37523584 14.91728479 +Pt 7.07829041 2.49112926 14.79807069 +Pt 2.83110182 4.7555283 14.84220964 +Pt 5.66498788 4.84005067 14.93951661 +Pt 8.49112169 4.83981804 14.93965484 +C 8.37051578 2.13941 18.86657047 +C 5.77704423 2.13664727 18.86468213 +C 7.07447167 2.20939736 18.12207376 +H 8.56471168 3.10110511 19.36887913 +H 9.21428905 1.96570329 18.19178887 +H 8.36415646 1.3705303 19.64412532 +H 5.78543381 1.37005574 19.64508416 +H 5.57787756 3.09907569 19.36379437 +H 4.93469925 1.95800709 18.18905089 +H 7.07404958 2.92355927 17.29147028 +N 7.07753698 0.01593355 16.6211717 +C 7.0787351 -1.01137733 17.69368666 +H 6.18309552 -0.89487793 18.3117688 +H 7.07991457 -2.01477852 17.25936762 +H 7.97447286 -0.89272749 18.31130927 +H 7.07627355 1.04031319 17.20995962 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 527, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> [Pt]C=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.6473e-10,'m^2/(molecule*s)'), n=1.66742, Ea=(97.0394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02189, dn = +|- 0.00278976, dEa = +|- 0.0175698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -4.471e-05 1.62637853 12.60539407 +Pt 2.8452823 1.68337187 12.61742817 +Pt 5.63133826 1.6074113 12.59249408 +Pt 1.345576 4.10719238 12.63256683 +Pt 4.24516651 4.09491212 12.62587418 +Pt 7.04908358 4.11133957 12.58679469 +Pt 2.81094632 6.54442415 12.62025352 +Pt 5.60235342 6.54697485 12.65254064 +Pt 8.48178763 6.54048591 12.65460329 +Pt -0.11656766 0.01161246 15.16993329 +Pt 2.79272363 0.07157064 14.87988547 +Pt 5.60397704 -0.16140082 15.0508029 +Pt 1.39980982 2.40370713 14.9420703 +Pt 4.25387602 2.39688894 15.10890307 +Pt 7.06895982 2.39846592 14.80093384 +Pt 2.77483625 4.78595358 14.85635473 +Pt 5.56896064 5.06457493 15.0091093 +Pt 8.4379474 4.78341632 15.11559058 +C 6.0244572 4.12117824 16.96243813 +C 7.09535063 5.00244518 16.60823344 +C 5.84427215 2.81498467 16.33940347 +H 5.3948846 4.38297547 17.81526789 +H 7.23653176 5.86516298 17.25886025 +C 6.84150755 0.84632952 17.73507168 +C 6.09216812 0.4621128 18.98840629 +C 6.98875825 -0.13514176 16.68182149 +H 7.66267282 1.5509189 17.8732687 +H 6.03004364 1.85611933 17.12927693 +H 5.18962894 -0.10435013 18.7490462 +H 5.80813179 1.34905206 19.55996328 +H 6.72151234 -0.15776315 19.63747796 +H 6.89143482 -1.15744796 17.07413729 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 528, +label = "CC(O)[Pt] + O=C=C[Pt] <=> CC(O)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.54886e-14,'m^2/(molecule*s)'), n=1.60598, Ea=(81.6569,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01445, dn = +|- 0.00184826, dEa = +|- 0.0116403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00692304 1.6201666 12.66305258 +Pt 2.83507285 1.63123619 12.58191644 +Pt 5.68523898 1.61961244 12.65080606 +Pt 1.423499 4.07991106 12.58920474 +Pt 4.24993383 4.08100445 12.58476439 +Pt 7.09248667 4.05056318 12.60691263 +Pt 2.84734548 6.53998152 12.61562014 +Pt 5.66474101 6.54972679 12.59465856 +Pt 8.5288804 6.55349937 12.63299371 +Pt 0.04837589 -0.01629738 15.05065355 +Pt 2.83665266 0.00427074 14.92367656 +Pt 5.68322702 0.01445428 15.04822612 +Pt 1.43549404 2.45085585 14.91772863 +Pt 4.24662078 2.4495833 14.89224665 +Pt 7.08549723 2.5283008 15.14893021 +Pt 2.83962325 4.8797945 14.92134423 +Pt 5.68815936 4.91424163 14.87369473 +Pt 8.49968012 4.90909723 14.90706743 +O 8.22917592 2.61444931 17.86421659 +C 5.93961155 3.13692561 18.01037708 +C 7.02810588 2.42984057 17.2365389 +H 4.95265322 2.83244496 17.66094559 +H 6.03400681 4.22079611 17.89988194 +H 6.04233273 2.89138541 19.07282566 +H 6.72373239 1.24820098 17.21604337 +H 8.95457677 2.25396117 17.31503337 +O 8.5582547 -0.83055512 17.85204031 +C 6.41992329 -0.22403925 16.86193354 +C 7.86788138 -0.50536357 16.91005025 +H 5.80146064 -0.54628145 17.70504148 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 529, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.81494e-14,'m^2/(molecule*s)'), n=1.71225, Ea=(115.965,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01605, dn = +|- 0.00205126, dEa = +|- 0.0129188 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01575794 1.60426318 12.64780326 +Pt 2.83154883 1.64520342 12.57972392 +Pt 5.65712686 1.66537229 12.56437938 +Pt 1.45959824 4.10293798 12.64383225 +Pt 4.24686118 4.1172554 12.63754623 +Pt 7.06787744 4.09939354 12.59493792 +Pt 2.82778915 6.55063341 12.59450006 +Pt 5.64271692 6.53466555 12.64372329 +Pt 8.47160438 6.54041807 12.56628168 +Pt -0.06948915 0.06373759 15.05082662 +Pt 2.79291517 0.03990826 14.90682674 +Pt 5.55259408 0.08293108 14.82675247 +Pt 1.41328883 2.47261376 14.94522934 +Pt 4.21271188 2.500399 14.9054675 +Pt 7.08975055 2.45073799 14.90810857 +Pt 2.77050221 4.9624054 15.05048396 +Pt 5.82459045 4.83714001 15.00857106 +Pt 8.52421305 4.91712807 14.90019154 +O 6.70789797 5.5511766 17.77256182 +C 5.74041181 4.89566765 17.06625504 +H 5.55700065 3.93861167 17.56134471 +H 4.66005334 5.53577907 16.95447094 +H 6.93476853 6.38054693 17.30175665 +N 3.50902194 6.16627766 16.5421731 +C 2.69456457 6.622419 17.67354427 +H 3.32302457 7.21827383 18.34450477 +H 1.84905426 7.23776042 17.34280135 +H 2.30550228 5.75339414 18.21296575 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 530, +label = "OC[Pt] + O=C=C[Pt] <=> OC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23706e-14,'m^2/(molecule*s)'), n=1.54965, Ea=(94.0135,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01276, dn = +|- 0.001634, dEa = +|- 0.0102909 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00568712 1.62775054 12.59994609 +Pt 2.82734959 1.63864369 12.58405861 +Pt 5.6583651 1.63938352 12.58724702 +Pt 1.44180888 4.10528095 12.63108008 +Pt 4.23972945 4.11081155 12.64625165 +Pt 7.05237003 4.11201206 12.60752056 +Pt 2.83505362 6.54779553 12.61786438 +Pt 5.64096934 6.54013398 12.66246827 +Pt 8.48836038 6.54723988 12.58967627 +Pt -0.00749794 0.03713423 15.06541187 +Pt 2.83290196 0.01664493 14.92012444 +Pt 5.63547404 0.01859484 14.92154465 +Pt 1.40974049 2.44596782 14.92287338 +Pt 4.24014292 2.44881724 14.89767011 +Pt 7.08871126 2.46086816 14.88938771 +Pt 2.83596996 4.90062514 15.04891461 +Pt 5.71763825 4.88174554 15.10236695 +Pt 8.49729328 4.90412253 14.90252701 +O 6.38155397 5.62185703 17.90091778 +C 5.59879942 4.80280434 17.14560554 +H 5.62760319 3.79793238 17.57737296 +H 4.4066622 5.11812776 17.22009142 +H 6.49763917 6.48140927 17.45191224 +O 3.55949816 7.76987908 17.87627985 +C 3.02632085 5.61812443 16.87636938 +C 3.50381941 7.02151606 16.92730635 +H 2.42843827 5.246343 17.71356079 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 531, +label = "CCC[Pt] + O=C=C=[Pt] <=> CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93915e-11,'m^2/(molecule*s)'), n=0.859567, Ea=(208.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04163, dn = +|- 0.00525427, dEa = +|- 0.0330913 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02891125 1.63735266 12.6480239 +Pt 2.81852255 1.63809211 12.57557101 +Pt 5.66687078 1.6493139 12.62168867 +Pt 1.40317307 4.09321591 12.57969158 +Pt 4.23816506 4.09595296 12.58816526 +Pt 7.06834798 4.06629438 12.63322266 +Pt 2.8315291 6.55141213 12.61748787 +Pt 5.63664219 6.55411591 12.61559162 +Pt 8.48126567 6.54097384 12.57401264 +Pt -0.00858029 -0.00790057 14.99497836 +Pt 2.84047152 0.01295084 14.9090039 +Pt 5.61537312 0.00205002 14.89645268 +Pt 1.408809 2.48460961 14.89012332 +Pt 4.20990687 2.46539987 14.89549434 +Pt 7.04046076 2.48605156 15.13258004 +Pt 2.79482358 4.89706008 14.90770365 +Pt 5.65507229 4.90582606 14.90714872 +Pt 8.47903376 4.92799334 14.92278434 +C 5.90439978 2.22294233 18.00012924 +C 6.22256461 2.06672573 19.49696965 +C 7.14766687 2.36012666 17.15838093 +H 5.29354127 1.38301693 17.65259563 +H 5.29722371 3.12916657 17.85207085 +H 6.77296 1.14257709 19.69200643 +H 5.29412219 2.0352657 20.07143391 +H 6.81854183 2.90657053 19.86328763 +H 7.86603541 3.09118026 17.5498347 +H 7.81235871 1.29159289 17.2291135 +O 0.31088473 -1.34320613 18.95302698 +C 0.14724542 -0.70459174 17.96921624 +C 0.06011592 0.10152497 16.93685063 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 532, +label = "CC(C)[Pt] + CN[Pt] <=> CC(C)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46795e-10,'m^2/(molecule*s)'), n=0.726251, Ea=(51.7169,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03093, dn = +|- 0.0039242, dEa = +|- 0.0247145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02186836 1.62547548 12.66478304 +Pt 2.83158653 1.62481628 12.57435486 +Pt 5.68603676 1.63728812 12.62381211 +Pt 1.41885876 4.08067485 12.57117775 +Pt 4.25293417 4.07912825 12.58046251 +Pt 7.0891741 4.04495524 12.62764311 +Pt 2.85443396 6.54162181 12.62239059 +Pt 5.64809968 6.54139593 12.62432028 +Pt 8.49704963 6.53060612 12.56595933 +Pt 0.05741214 -0.0438531 15.02810111 +Pt 2.88701369 -0.0057881 14.90969555 +Pt 5.66767528 -0.01432065 14.8890705 +Pt 1.44392209 2.45775733 14.883305 +Pt 4.24772388 2.44154234 14.89193294 +Pt 7.07251007 2.49293569 15.19225237 +Pt 2.83756983 4.87480139 14.89492404 +Pt 5.69543515 4.88012404 14.89342317 +Pt 8.52529789 4.9165144 14.9018715 +C 7.82975129 3.46855612 17.98699082 +C 5.80885491 1.9703368 17.93508447 +C 7.09608121 2.37163524 17.24646631 +H 7.25824703 4.40704846 17.94326221 +H 8.82507878 3.66553146 17.58549063 +H 7.92657344 3.20094158 19.04869367 +H 5.37322553 1.05867924 17.520367 +H 5.98466532 1.82005951 19.00987629 +H 5.0551585 2.76656164 17.83959479 +H 7.85484335 1.28184119 17.20713025 +N 0.10917982 0.19245516 17.09497325 +C -0.28342509 -0.89009684 18.01173433 +H -0.22648959 -0.53174892 19.04655263 +H -1.30270239 -1.20512298 17.78839004 +H 0.3824508 -1.75142261 17.89898111 +H 1.04809196 0.51894422 17.33513789 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 533, +label = "O=CC[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.72994e-16,'m^2/(molecule*s)'), n=2.56186, Ea=(30.3889,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01643, dn = +|- 0.00210006, dEa = +|- 0.0132261 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00900724 1.6254734 12.60016535 +Pt 2.82565874 1.61954886 12.61025759 +Pt 5.66165225 1.62806895 12.58191569 +Pt 1.42004702 4.05767279 12.60518186 +Pt 4.26465055 4.08993468 12.62927881 +Pt 7.06418931 4.08925726 12.61934812 +Pt 2.85021717 6.54828192 12.61631725 +Pt 5.66222902 6.51489712 12.63261631 +Pt 8.47008172 6.55031542 12.62193752 +Pt -0.01072514 -0.02469195 15.00382991 +Pt 2.85423716 -0.06706696 15.03680233 +Pt 5.66798705 -0.01224512 14.92024789 +Pt 1.42384115 2.55893981 15.01356921 +Pt 4.24925 2.4102409 14.89003565 +Pt 7.08143414 2.41463214 14.88061736 +Pt 2.82878258 4.91460642 14.91278883 +Pt 5.66944189 4.80189109 15.100545 +Pt 8.52451659 4.90896534 14.89987907 +O 4.04681663 5.83086675 18.44634805 +C 5.87137657 4.69945539 17.2113968 +C 5.03556903 5.73523335 17.79897953 +H 6.92782203 4.90293652 17.39215563 +H 5.56712855 3.72748575 17.60608128 +H 5.55753505 6.91152038 17.33479697 +C 1.57009257 2.31778235 18.10415034 +C 1.47029247 1.76237567 16.88913058 +C 1.42153535 0.43011543 16.38252924 +H 1.62969887 3.39048296 18.24047948 +H 1.59775779 1.69265216 18.99377209 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 534, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58719e-12,'m^2/(molecule*s)'), n=1.08902, Ea=(122.526,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00778, dn = +|- 0.000998269, dEa = +|- 0.00628707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00027992 1.61505954 12.5999075 +Pt 2.82948655 1.63313995 12.57478829 +Pt 5.66331144 1.6316819 12.57671932 +Pt 1.4466018 4.08803687 12.61090714 +Pt 4.26567747 4.09739551 12.64001764 +Pt 7.05113781 4.09122341 12.61594061 +Pt 2.84660133 6.53803477 12.61064556 +Pt 5.65856866 6.52301102 12.61826501 +Pt 8.49609393 6.52847646 12.57352178 +Pt 0.0352645 0.0236438 15.00890923 +Pt 2.87211058 0.02510683 14.88484799 +Pt 5.64982793 0.00790386 14.88673497 +Pt 1.39445419 2.40795546 14.92392276 +Pt 4.24664905 2.42708287 14.89133492 +Pt 7.07869676 2.42132054 14.9074987 +Pt 2.67702142 4.83472217 14.94089812 +Pt 5.73277025 4.88252538 15.11705546 +Pt 8.47301722 4.88178433 14.8890357 +O 6.74680451 3.20494925 18.27510927 +C 5.98300301 5.35553372 17.61223222 +C 5.81279592 3.9838979 18.15740633 +H 5.49567053 6.14278684 18.18594508 +H 7.0069128 5.6177467 17.35692599 +H 4.78815792 3.71150102 18.47331555 +N 3.29809793 5.36038125 16.94420967 +C 4.34898801 5.70622335 16.3804718 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 535, +label = "CC(C)[Pt] + O=[Pt] <=> CC(C)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64206e-14,'m^2/(molecule*s)'), n=1.79611, Ea=(82.8538,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03292, dn = +|- 0.00417355, dEa = +|- 0.0262849 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0240137 1.63150078 12.64076346 +Pt 2.83115766 1.63880938 12.57181495 +Pt 5.68660264 1.63118922 12.64082781 +Pt 1.40409964 4.07909133 12.56892876 +Pt 4.25791928 4.07901172 12.56872015 +Pt 7.07831833 4.06351438 12.61064633 +Pt 2.83093289 6.53391092 12.58245805 +Pt 5.63938604 6.56796832 12.63252262 +Pt 8.51682064 6.56769167 12.63255218 +Pt 0.03338832 -0.07541404 14.97447995 +Pt 2.83096763 -0.00012599 14.92834086 +Pt 5.62872109 -0.07541574 14.97440237 +Pt 1.41473849 2.42318638 14.88321901 +Pt 4.2475986 2.42327079 14.8836357 +Pt 7.07801675 2.62900594 15.09911399 +Pt 2.83113282 4.81019383 14.85571119 +Pt 5.65922628 4.91786113 14.90652301 +Pt 8.49657713 4.91776547 14.90644714 +C 8.34101118 2.79145723 17.87522055 +C 5.81671802 2.79574684 17.87467764 +C 7.07822088 2.41941226 17.14165236 +H 8.26566915 2.50721896 18.93273329 +H 8.4903132 3.88116225 17.83958288 +H 9.2336353 2.32281919 17.45262441 +H 5.89156289 2.51543918 18.9331284 +H 5.66939401 3.88548477 17.83459388 +H 4.92269441 2.32719921 17.45367801 +H 7.07740035 1.10958307 16.89188414 +O 7.07782678 -0.06334833 16.48303038 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 536, +label = "CC(O)[Pt] + N[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10551e-13,'m^2/(molecule*s)'), n=1.28926, Ea=(196.769,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05105, dn = +|- 0.00641502, dEa = +|- 0.0404016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01889717 1.6147135 12.6498601 +Pt 2.81756822 1.60931862 12.58914906 +Pt 5.67323669 1.62086146 12.63911488 +Pt 1.40457464 4.05938997 12.59071787 +Pt 4.23513439 4.05846762 12.60045575 +Pt 7.06800818 4.03913908 12.6261495 +Pt 2.83668714 6.5163303 12.61623046 +Pt 5.64096085 6.51544681 12.60766458 +Pt 8.47930081 6.51001606 12.56745325 +Pt -0.0417054 -0.09953578 14.95571951 +Pt 2.82352859 -0.0495499 14.91834277 +Pt 5.5962248 -0.07177426 14.89981965 +Pt 1.41375825 2.41257969 14.97078731 +Pt 4.19382388 2.39614224 14.9203705 +Pt 7.02447806 2.41412125 15.11808339 +Pt 2.78678013 4.8228896 14.93782084 +Pt 5.64052972 4.84376758 14.92545398 +Pt 8.4754159 4.86593877 14.91226027 +O 8.62969145 1.52663188 17.56337455 +C 6.11823583 1.84522981 18.00636872 +C 7.17551193 2.42147468 17.10549186 +H 5.26169096 2.52561021 17.95640841 +H 6.46059959 1.79692294 19.04612298 +H 5.75044066 0.87115428 17.67561336 +H 7.59177928 3.35441647 17.48951409 +H 9.2810795 1.92621237 16.74510575 +N 0.02499139 0.11071517 17.1257355 +H -0.80050719 -0.24434889 17.60994811 +H 0.85904357 -0.32594115 17.52234916 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 537, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32138e-13,'m^2/(molecule*s)'), n=1.68578, Ea=(93.1062,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01776, dn = +|- 0.00226848, dEa = +|- 0.0142868 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01249487 1.61738964 12.63663614 +Pt 2.83757242 1.62692692 12.57855716 +Pt 5.69008037 1.61711664 12.64343873 +Pt 1.40995921 4.0699983 12.57038214 +Pt 4.26454956 4.06595567 12.57358552 +Pt 7.08340763 4.05318751 12.60728405 +Pt 2.83599999 6.52444052 12.59247703 +Pt 5.647298 6.55561541 12.6361683 +Pt 8.516959 6.5570762 12.63229874 +Pt 0.02966649 -0.08607298 15.01246383 +Pt 2.83916405 -0.02164884 14.9363102 +Pt 5.6432723 -0.0899658 15.00919559 +Pt 1.42567343 2.40007739 14.8898887 +Pt 4.2657395 2.40171783 14.90907579 +Pt 7.09989232 2.60350492 15.08155711 +Pt 2.84341305 4.77250839 14.86312205 +Pt 5.66625042 4.90088815 14.91326598 +Pt 8.50899648 4.90313411 14.90571178 +O 5.95710688 2.93574947 17.7894185 +C 8.2919997 2.84901203 17.97982178 +C 7.07828665 2.44317778 17.18642172 +H 9.17872041 2.31208358 17.64054207 +H 8.12095542 2.63699115 19.04079011 +H 8.47192396 3.92512877 17.87448368 +H 7.04373777 1.18590323 17.00158226 +H 5.17459523 2.7082676 17.24246825 +N 7.08088038 -0.08849652 16.46720321 +H 7.08281671 -0.90887856 17.08629377 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 538, +label = "O=CC[Pt] + OCO[Pt] <=> 1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.0844e-16,'m^2/(molecule*s)'), n=0.688987, Ea=(-17.1712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04601, dn = +|- 0.0057955, dEa = +|- 0.0364999 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {10,S} {14,S} +9 O u0 p2 c0 {10,S} {13,S} +10 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {9,S} {12,S} {14,vdW} +8 O u0 p2 c0 {9,S} {13,S} +9 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01841004 1.61821843 12.59513874 +Pt 2.8403839 1.63003475 12.57756059 +Pt 5.67874189 1.63335663 12.56996821 +Pt 1.45075874 4.10249773 12.61568589 +Pt 4.25684103 4.09511264 12.62538305 +Pt 7.08045904 4.11384191 12.59645311 +Pt 2.87100316 6.53398409 12.64630877 +Pt 5.6543072 6.53131836 12.69567086 +Pt 8.50573659 6.54036728 12.57897768 +Pt 0.02897585 0.05221444 15.06985973 +Pt 2.88433468 0.00686869 14.91355431 +Pt 5.68565463 -0.00090382 14.88931521 +Pt 1.45014288 2.44985114 14.88945599 +Pt 4.28641597 2.39967453 14.8808075 +Pt 7.12399863 2.47348055 14.86414826 +Pt 2.90460974 4.88723089 15.07076993 +Pt 5.71991062 4.87208473 15.06024877 +Pt 8.53909787 4.91214326 14.9068777 +O 3.25954317 3.87260653 18.16510198 +C 5.35132453 4.63135827 17.08355347 +C 3.9093937 4.39672226 17.3218568 +H 5.61593264 5.57773321 17.56450975 +H 5.91330579 3.79100952 17.50830758 +H 2.93151367 5.39564427 16.62113271 +O 7.75999708 2.16649 17.92113141 +O 8.51086747 0.060825 17.14928673 +C 7.55593525 0.74236003 17.87433804 +H 7.60481599 0.34413713 18.90192036 +H 6.5338283 0.61143154 17.48444733 +H 8.6886628 2.30452525 18.16908507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 539, +label = "O=CC[Pt] + [Pt]N=C <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80884e-13,'m^2/(molecule*s)'), n=1.62828, Ea=(54.631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01634, dn = +|- 0.00208778, dEa = +|- 0.0131488 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01236955 1.62356965 12.62805091 +Pt 2.83921721 1.64947297 12.57682104 +Pt 5.67328967 1.65340972 12.58535424 +Pt 1.42251049 4.09972484 12.56740682 +Pt 4.26665454 4.11207582 12.61073999 +Pt 7.0693605 4.12133519 12.61728891 +Pt 2.85312274 6.56525746 12.61524587 +Pt 5.65541623 6.54216796 12.67014881 +Pt 8.5028062 6.55387425 12.57631182 +Pt 0.01287335 0.09560917 15.05857338 +Pt 2.88442995 0.05230699 14.89431161 +Pt 5.67384544 0.04017121 14.9035668 +Pt 1.46418344 2.5175632 14.91156506 +Pt 4.26866183 2.47997443 14.89977073 +Pt 7.10951956 2.50694551 14.89390503 +Pt 2.8493699 4.93132947 14.88571458 +Pt 5.74345847 4.920058 15.07150161 +Pt 8.55767596 4.94708178 14.90913984 +O 5.72512025 3.38773856 18.87862016 +C 5.78591145 4.96020956 17.10735658 +C 5.20784296 3.83656711 17.85551275 +H 6.75760066 5.25964477 17.51488185 +H 4.97848817 6.09170943 17.25162839 +H 4.25404435 3.41100095 17.47378513 +N 0.12571462 -0.15807887 17.06965788 +C -0.23523943 0.58322002 18.03640512 +H -0.73680433 1.53891454 17.8842475 +H -0.04477433 0.25267357 19.05802479 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 540, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04161e-09,'m^2/(molecule*s)'), n=0.172238, Ea=(170.139,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01412, dn = +|- 0.00180642, dEa = +|- 0.0113768 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01045259 1.67180805 12.56697087 +Pt 2.83789477 1.64257169 12.60441 +Pt 5.66745909 1.67180346 12.57916948 +Pt 1.43135378 4.11386104 12.56908331 +Pt 4.28156558 4.1415302 12.63892731 +Pt 7.06069548 4.13988109 12.63072931 +Pt 2.83324117 6.56531643 12.57300354 +Pt 5.66805269 6.53105554 12.65806535 +Pt 8.49372125 6.56970151 12.58869685 +Pt -0.02665259 0.12433786 14.85823863 +Pt 2.88743174 0.1418228 14.9247199 +Pt 5.6852 0.08505348 14.89597949 +Pt 1.42435884 2.55540851 14.91286852 +Pt 4.26968753 2.55728342 14.88790213 +Pt 7.09434125 2.53306217 14.87486228 +Pt 2.83327758 4.98401281 14.90957509 +Pt 5.66641785 5.06469409 15.35571525 +Pt 8.53660218 4.96697758 14.87991562 +O 3.79192196 4.19585921 18.6131018 +C 4.9457913 3.42877219 18.17558241 +C 6.13089352 4.2540117 17.70839569 +H 4.5796893 2.78239897 17.37432467 +H 5.28127353 2.78298787 18.99900947 +H 6.62489387 4.80308971 18.5104391 +H 6.88270296 3.63305885 17.2190962 +H 3.8734388 4.36390533 19.56171106 +O 4.70251592 6.55620633 17.78511814 +O 6.7944269 6.95943442 17.15709606 +C 5.7987463 6.2048056 17.08707843 +H 4.09813735 5.77837129 17.8780044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 541, +label = "CC[Pt] + C=C=C=[Pt] <=> CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86266e-13,'m^2/(molecule*s)'), n=1.63427, Ea=(168.398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02459, dn = +|- 0.00312959, dEa = +|- 0.0197101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00857179 1.61319993 12.62313924 +Pt 2.82270404 1.63831087 12.57580876 +Pt 5.65661679 1.63629009 12.58863475 +Pt 1.40329262 4.0849014 12.57111204 +Pt 4.25594045 4.09987197 12.62655416 +Pt 7.04499973 4.10476543 12.63076249 +Pt 2.83540091 6.54675689 12.61664899 +Pt 5.63934061 6.53351355 12.6470752 +Pt 8.48570028 6.53766065 12.57863435 +Pt -0.02730943 0.02908083 15.04785021 +Pt 2.83707771 0.01266691 14.88453627 +Pt 5.62583341 0.00179147 14.90439193 +Pt 1.4152102 2.47464215 14.9119497 +Pt 4.22614888 2.44124141 14.89998723 +Pt 7.06676423 2.46788 14.90276955 +Pt 2.79414853 4.88838523 14.89238985 +Pt 5.66700193 4.89455009 15.11969229 +Pt 8.50085999 4.90610913 14.91700457 +C 5.03053324 4.07991027 18.02572708 +C 5.65649692 5.0905956 17.10675483 +H 4.04392349 3.75704872 17.69107878 +H 4.95827352 4.4758434 19.04600706 +H 5.67919147 3.19470587 18.05278461 +H 6.57670068 5.54307735 17.49003149 +H 4.9028623 6.16347951 17.20801502 +C -1.10698215 0.71491611 19.23006498 +C -0.5573935 0.29966943 18.1036521 +C -0.06694778 -0.13098622 16.99554889 +H -0.63731832 1.4707163 19.85218729 +H -2.05993233 0.31648692 19.56828437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 542, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.7006e-08,'m^2/(molecule*s)'), n=0.557435, Ea=(165.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0128, dn = +|- 0.0016382, dEa = +|- 0.0103173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,D} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01624628 1.62376412 12.65577096 +Pt 2.83855424 1.66452052 12.62996842 +Pt 5.63769108 1.62837586 12.63146754 +Pt 1.37015057 4.14046122 12.76641645 +Pt 4.16410406 4.06778496 12.55650202 +Pt 7.08626239 4.06995568 12.58062215 +Pt 2.82484469 6.53663369 12.64328474 +Pt 5.66208518 6.5834828 12.56132721 +Pt 8.48759078 6.51269305 12.64697932 +Pt 0.03456253 0.05224438 15.07724118 +Pt 2.84842386 0.04854745 14.90517503 +Pt 5.61991026 -0.04537922 14.93323008 +Pt 1.40896702 2.44704555 14.94647377 +Pt 4.20901498 2.42262954 15.22724362 +Pt 7.10239203 2.37341093 15.01200198 +Pt 2.74003429 4.86446446 15.16797763 +Pt 5.60022785 4.87448883 14.67971403 +Pt 8.36310304 4.88757288 15.34556417 +C 6.1407317 4.17940591 17.27902713 +C 7.40183854 4.84540241 17.04702246 +C 5.74672422 3.34317911 16.0972924 +H 5.96410963 3.80081929 18.29237829 +H 7.86962498 5.35712276 17.89158487 +N 4.29846043 5.69953513 16.10435885 +H 5.17164306 5.11932521 17.08220441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 543, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33566e-07,'m^2/(molecule*s)'), n=0.567461, Ea=(161.388,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00811, dn = +|- 0.00104083, dEa = +|- 0.00655513 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02402207 1.65408178 12.59956039 +Pt 2.82167849 1.67230667 12.59406446 +Pt 5.63833828 1.62840657 12.58168975 +Pt 1.35911325 4.12319523 12.6490277 +Pt 4.24681331 4.11745862 12.63708392 +Pt 7.05354804 4.08615646 12.63454504 +Pt 2.8031783 6.55324016 12.61131007 +Pt 5.67511495 6.55127783 12.66409573 +Pt 8.46564725 6.52915032 12.6238106 +Pt -0.03349024 0.0259975 14.93154069 +Pt 2.78421426 0.10311336 15.00984336 +Pt 5.66997722 -0.11327179 14.95920961 +Pt 1.38923769 2.4663821 14.92087365 +Pt 4.20538037 2.5761151 14.97413327 +Pt 7.08563994 2.31916737 14.93166252 +Pt 2.78431148 4.92034593 14.91270988 +Pt 5.60647138 5.08365908 15.06302363 +Pt 8.43003676 4.76731034 15.11468283 +C 6.05683216 4.09344887 17.03019389 +C 7.12413297 4.98011482 16.64158949 +C 5.86363059 2.82662131 16.39217636 +H 5.43648289 4.36607846 17.88455262 +H 7.31546892 5.81892657 17.30945047 +N 4.39417707 0.83508814 16.13187808 +H 5.05190532 1.60449 16.81633863 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 544, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.01011e-19,'m^2/(molecule*s)'), n=2.47941, Ea=(10.7022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01786, dn = +|- 0.00228022, dEa = +|- 0.0143608 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00261599 1.62546199 12.57273771 +Pt 2.82512243 1.6220365 12.58117461 +Pt 5.66345887 1.62302616 12.57794479 +Pt 1.43506508 4.08266172 12.62664772 +Pt 4.248804 4.08671718 12.64523479 +Pt 7.04509891 4.08380938 12.63498848 +Pt 2.83035902 6.51062761 12.61816775 +Pt 5.65597541 6.50814261 12.61939213 +Pt 8.49048162 6.52328452 12.58549702 +Pt 0.00051746 -0.02188702 14.9069627 +Pt 2.83707362 -0.02340045 14.90505876 +Pt 5.64657474 -0.01756837 14.90809692 +Pt 1.39573795 2.37762489 14.92406876 +Pt 4.24747133 2.39781337 14.89251449 +Pt 7.08993487 2.3812841 14.92241801 +Pt 2.76724007 4.8409803 15.01032057 +Pt 5.72366227 4.84429344 15.10469401 +Pt 8.48355798 4.86241823 14.90311044 +O 6.19804066 5.89033527 17.85159915 +C 5.66705672 4.84907791 17.15042966 +H 5.99388066 3.92365576 17.63435733 +H 4.35218615 4.87893029 17.17222018 +H 5.99626041 6.72402576 17.38406277 +O 2.35767902 5.80369366 17.87671231 +N 3.01513572 4.83727308 17.08324167 +H 2.71508108 3.95431596 17.50921106 +H 2.40943531 6.6203197 17.33644283 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 545, +label = "OCC[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.72789e-05,'m^2/(molecule*s)'), n=-0.286216, Ea=(123.61,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05073, dn = +|- 0.00637575, dEa = +|- 0.0401543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00372644 1.62638286 12.62112712 +Pt 2.81882228 1.64156467 12.60085523 +Pt 5.64815003 1.62357354 12.6221327 +Pt 1.42333544 4.09639095 12.62272163 +Pt 4.23368246 4.09354399 12.60793748 +Pt 7.07144434 4.09093013 12.57343227 +Pt 2.81792892 6.54710064 12.60867989 +Pt 5.65050265 6.54790789 12.60786849 +Pt 8.49636237 6.55699663 12.62318532 +Pt -0.01985928 0.02387068 15.01070928 +Pt 2.79999031 0.01577018 14.93048877 +Pt 5.58682142 0.04491625 15.06218491 +Pt 1.38885285 2.47187386 14.93701217 +Pt 4.21865646 2.47244433 14.92521735 +Pt 7.05916664 2.48088506 14.91607233 +Pt 2.81194171 4.91916543 15.0195383 +Pt 5.67938997 4.89696642 14.92242299 +Pt 8.46160298 4.90819258 14.91540375 +O 5.3578487 3.44755915 19.76775309 +C 4.68799562 3.89480952 18.55411256 +C 5.39833473 5.1075168 18.05292038 +H 3.66460623 4.1124479 18.86584288 +H 4.66560174 3.09883726 17.80341665 +H 5.36069635 6.00732509 18.66136065 +H 6.32839522 4.96516012 17.51079349 +H 6.24333453 3.14021587 19.523477 +C 10.58376752 6.96702747 17.00718255 +C 11.77315495 6.2988834 16.46776673 +H 10.76405248 7.90228066 17.54264184 +H 9.86999992 6.32445102 17.52748795 +H 12.60902468 5.83683851 17.14475429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 546, +label = "COCO[Pt] + CC[Pt] <=> CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48046e-13,'m^2/(molecule*s)'), n=1.74828, Ea=(36.4557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02941, dn = +|- 0.00373466, dEa = +|- 0.0235208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {18,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05235445 1.65068148 12.62147054 +Pt 2.8250398 1.65570902 12.63682276 +Pt 5.62483678 1.66038902 12.64838717 +Pt 1.39018523 4.09015772 12.58653131 +Pt 4.22007742 4.07656597 12.61511986 +Pt 7.05138771 4.08263179 12.60679102 +Pt 2.80531134 6.5457279 12.57838064 +Pt 5.63274866 6.55735193 12.5709693 +Pt 8.46213815 6.54792783 12.57783267 +Pt -0.05556471 -0.00822083 14.92325845 +Pt 2.75195218 -0.01979017 14.9217296 +Pt 5.6075305 -0.01573136 14.89047221 +Pt 1.35946789 2.4598249 14.91191627 +Pt 4.12904084 2.42431723 15.10905884 +Pt 7.06399471 2.47618335 14.98710832 +Pt 2.77340779 4.92389576 14.8976715 +Pt 5.59260062 4.93989097 14.8794535 +Pt 8.4520104 4.93492352 14.89847544 +O 6.87271761 3.15967513 19.37246404 +O 6.75186559 2.45318078 17.15896079 +C 7.2031397 3.48989098 18.04976529 +C 7.6176795 2.04948535 19.92124615 +H 8.28841833 3.59374663 17.90093034 +H 6.69246617 4.43488968 17.83179168 +H 7.28170991 1.95227253 20.95382046 +H 8.69660584 2.25726036 19.90243158 +H 7.41629014 1.126429 19.37648176 +C 3.48889892 3.32033217 18.00718164 +C 4.1716005 2.31964174 17.11951591 +H 2.41073699 3.11669159 18.05703478 +H 3.62529812 4.35620273 17.69242351 +H 3.8814285 3.21632085 19.02770614 +H 4.03548727 1.29335362 17.48000173 +H 5.53638487 2.44616524 17.13661964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 547, +label = "C=CC[Pt] + O=C=C[Pt] <=> C=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.00369e-13,'m^2/(molecule*s)'), n=1.68476, Ea=(112.714,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02099, dn = +|- 0.00267638, dEa = +|- 0.0168558 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0199586 1.65579112 12.64741478 +Pt 2.80258454 1.64075108 12.60111877 +Pt 5.6657652 1.64342113 12.60707587 +Pt 1.40753103 4.06773508 12.62846967 +Pt 4.23510253 4.09446596 12.5861938 +Pt 7.06476692 4.07436928 12.62417522 +Pt 2.84999947 6.55563466 12.63444573 +Pt 5.63005274 6.5597513 12.62054318 +Pt 8.48291804 6.53591818 12.5681506 +Pt -0.03011217 0.01687385 15.06561189 +Pt 2.85242665 -0.01531852 14.91570924 +Pt 5.62904075 -0.01666492 14.89463844 +Pt 1.43840514 2.47022618 15.0838744 +Pt 4.22641412 2.4659242 14.8775985 +Pt 7.01552353 2.49449614 15.06351321 +Pt 2.80867176 4.90447891 14.92888443 +Pt 5.64153972 4.92580737 14.90331051 +Pt 8.48910181 4.92334561 14.9149643 +C 5.79297106 2.22923408 17.84961175 +C 7.02104312 2.45759139 17.09889892 +C 5.40150228 3.0464924 18.84879676 +H 5.15967183 1.39536581 17.55988617 +H 7.65673896 3.24149984 17.519406 +H 7.7765619 1.42900302 17.1965248 +H 4.44477692 2.90782843 19.33729923 +H 6.01064719 3.8879629 19.16282228 +O 2.05817343 2.06274829 17.9022525 +C 0.38312246 0.60063228 16.91895293 +C 1.4126346 1.68194019 16.95024425 +H 0.37026354 -0.1073791 17.75479429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 548, +label = "CC(O)[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.19223e-11,'m^2/(molecule*s)'), n=0.685902, Ea=(117.534,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00886, dn = +|- 0.00113605, dEa = +|- 0.00715483 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00544298 1.59949074 12.59728818 +Pt 2.82161066 1.60763435 12.59973671 +Pt 5.65093869 1.59867851 12.59219774 +Pt 1.3929753 4.05573518 12.57349086 +Pt 4.25405886 4.05692325 12.57324145 +Pt 7.07081599 4.11098277 12.54941082 +Pt 2.8236264 6.51716756 12.61059292 +Pt 5.62135162 6.5482525 12.6843837 +Pt 8.51657254 6.54787593 12.68437584 +Pt -0.00701722 -0.10735854 15.08959866 +Pt 2.81333354 -0.06413591 14.97199449 +Pt 5.63319307 -0.10774535 15.08625666 +Pt 1.39391771 2.3732739 14.93869131 +Pt 4.23046859 2.36918155 14.92180223 +Pt 7.05689165 2.48331988 14.78956405 +Pt 2.8137396 4.7423222 14.84009563 +Pt 5.6481362 4.83331811 14.93830304 +Pt 8.47424325 4.83302817 14.93792529 +O 8.63745336 2.17181693 18.29630051 +C 6.38968085 2.16569857 19.16636072 +C 7.304823 2.1433965 17.9840774 +H 5.36551556 1.96546859 18.84328019 +H 6.40921005 3.15628014 19.63722511 +H 6.68557837 1.431749 19.91905695 +H 7.03041227 2.81002635 17.14012662 +H 9.15171574 2.30498521 17.46759309 +N 7.05558848 -0.03731727 16.58708791 +C 7.06845038 -1.0377697 17.68232365 +H 6.14903054 -0.94903548 18.26922923 +H 7.12829458 -2.04941226 17.26977293 +H 7.9404281 -0.8616737 18.32047348 +H 7.09656069 1.04095435 17.25926164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 549, +label = "CC#[Pt] + vacantX <=> C[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20324e-06,'m^2/(molecule*s)'), n=0.428319, Ea=(190.149,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06407, dn = +|- 0.00800125, dEa = +|- 0.0503917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03374464 1.63019816 12.60862116 +Pt 2.84135615 1.64181846 12.65329853 +Pt 5.64453499 1.63901676 12.62547568 +Pt 1.40004389 4.07571643 12.57990387 +Pt 4.2419923 4.07057934 12.62625236 +Pt 7.05190159 4.07207133 12.61692877 +Pt 2.81440356 6.53053824 12.57776988 +Pt 5.64114924 6.51070087 12.61095381 +Pt 8.47619345 6.53212247 12.5805319 +Pt -0.0451453 -0.02462236 14.92078715 +Pt 2.77379059 -0.05324309 14.9136541 +Pt 5.62218121 -0.05315534 14.89130462 +Pt 1.3371725 2.4324756 14.91425399 +Pt 4.05152604 2.34363826 15.12248659 +Pt 7.12525171 2.37044344 15.04260169 +Pt 2.7626488 4.90073087 14.88629968 +Pt 5.61649573 4.98841824 15.05134023 +Pt 8.47664458 4.89646403 14.89781599 +C 4.4189093 2.59720055 17.37380306 +C 5.61759012 3.24264531 15.83417863 +H 3.75143722 3.40856921 17.63866155 +H 4.01602937 1.59975227 17.54569337 +H 5.37768478 2.68058626 17.88123563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 550, +label = "[Pt]CCC#[Pt] + CO[Pt] <=> [Pt]=CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45851e-13,'m^2/(molecule*s)'), n=1.47074, Ea=(73.6953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00987, dn = +|- 0.00126508, dEa = +|- 0.00796743 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02204686 1.66145364 12.58605929 +Pt 2.8372418 1.6567967 12.60363714 +Pt 5.64408561 1.65209633 12.60348659 +Pt 1.42042706 4.10356198 12.61368582 +Pt 4.23921129 4.10315537 12.68018095 +Pt 7.03122954 4.08852997 12.64608607 +Pt 2.81763702 6.53991435 12.58816507 +Pt 5.65199775 6.51717619 12.60947517 +Pt 8.47572793 6.53895713 12.57466611 +Pt 0.00382531 0.02220335 14.85949025 +Pt 2.8200558 0.02443596 14.89925027 +Pt 5.62029896 -0.01904875 14.87477479 +Pt 1.39432881 2.43258261 14.91649257 +Pt 4.18073901 2.41480657 15.05360826 +Pt 7.13185004 2.37678548 15.03526593 +Pt 2.74556801 4.90548051 14.96734335 +Pt 5.67688069 4.98404655 15.19813833 +Pt 8.45897492 4.91018821 14.89050117 +C 5.72924302 3.55261559 17.57624768 +C 5.56194617 5.0267593 17.24145776 +C 5.6796113 3.08220833 16.14336447 +H 4.92382166 3.11939419 18.18328601 +H 6.68775808 3.30485083 18.05222342 +H 6.20501828 5.74007743 17.76113046 +H 3.99903741 5.27595235 17.2978734 +O 2.92938756 5.33715233 17.16823178 +C 2.17250751 4.62626774 18.16744276 +H 2.35885447 3.54882515 18.12152915 +H 2.43681937 5.01623224 19.15483356 +H 1.11524181 4.81551572 17.97311768 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 551, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.12849e-13,'m^2/(molecule*s)'), n=1.18565, Ea=(77.6274,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03494, dn = +|- 0.0044245, dEa = +|- 0.0278654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01566942 1.61389093 12.63185585 +Pt 2.81798702 1.63922507 12.57841056 +Pt 5.65325068 1.64281107 12.58766354 +Pt 1.40278865 4.08990272 12.56667694 +Pt 4.25229758 4.10486494 12.62860753 +Pt 7.04529663 4.1082801 12.62096409 +Pt 2.82999531 6.55208812 12.61853279 +Pt 5.62721373 6.53678131 12.66949905 +Pt 8.47768847 6.54478698 12.57837683 +Pt -0.00581357 0.02693568 15.07996895 +Pt 2.83175171 0.01156876 14.90467454 +Pt 5.62045242 0.00936483 14.90152832 +Pt 1.41063902 2.48897219 14.90175134 +Pt 4.21817648 2.45063914 14.89721631 +Pt 7.0476501 2.49083514 14.91129589 +Pt 2.78885053 4.90316415 14.89404008 +Pt 5.63653106 4.88946109 15.16283732 +Pt 8.48514741 4.91610112 14.90448934 +O 6.8634817 5.13004294 17.83111419 +C 4.80278192 3.97976073 18.00411544 +C 5.61174428 5.01553843 17.25373955 +H 3.76356104 3.98728105 17.67537624 +H 5.21826945 2.98330919 17.83549438 +H 4.8467744 4.19717593 19.07734126 +H 7.41134187 5.73035239 17.28881022 +C -0.08210047 0.05248646 16.99367005 +H -0.94808669 -0.33917409 17.52731973 +H 0.60373646 0.67063189 17.5738499 +H 0.81025093 -1.31766946 17.30936948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 552, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.22328e-09,'m^2/(molecule*s)'), n=0.217399, Ea=(186.086,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02519, dn = +|- 0.00320469, dEa = +|- 0.020183 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00407009 1.6512926 12.62435594 +Pt 2.88964339 1.65556884 12.63767878 +Pt 5.67008116 1.64514564 12.63338553 +Pt 1.44528399 4.08206996 12.58400043 +Pt 4.27223841 4.03488976 12.65671547 +Pt 7.10212969 4.08049574 12.58445491 +Pt 2.86620611 6.52337168 12.57320953 +Pt 5.67815904 6.55319792 12.5529516 +Pt 8.51837314 6.53854323 12.56406673 +Pt 0.05958265 -0.00788682 14.92160448 +Pt 2.87570783 -0.0076393 14.85438304 +Pt 5.73541426 -0.0300705 14.85251809 +Pt 1.48931494 2.45912099 14.91476416 +Pt 4.32289925 2.48592034 15.38976941 +Pt 7.17680576 2.43628469 14.95283394 +Pt 2.87679966 4.91140656 14.9164695 +Pt 5.71725361 4.9632724 14.84118381 +Pt 8.56530457 4.9125707 14.8877955 +O 6.54052004 2.90978433 17.10188409 +C 4.6952912 4.16081592 18.00533179 +C 5.30914536 4.20578144 19.41177844 +C 5.290948 3.08130544 17.10503113 +H 3.60961822 4.05942143 18.03801257 +H 4.90111785 5.10819119 17.488598 +H 6.39676088 4.28308027 19.35782228 +H 4.92505902 5.07716943 19.94554985 +H 5.05623942 3.31714394 19.99472195 +O 2.92526334 0.39443556 19.29715723 +C 2.954774 1.13815974 18.05928992 +C 4.39653607 1.33658052 17.63668252 +H 2.45099402 2.08032462 18.27897466 +H 2.37824191 0.61894308 17.28292004 +H 4.85832531 0.46162414 17.17706184 +H 4.99000402 1.59133428 18.51666936 +H 3.26076173 -0.49679714 19.11984314 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 553, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81036e-14,'m^2/(molecule*s)'), n=1.78526, Ea=(113.932,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02767, dn = +|- 0.00351614, dEa = +|- 0.0221446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01244409 1.60157081 12.63311887 +Pt 2.83265887 1.63298543 12.57813866 +Pt 5.66074283 1.64806323 12.57709681 +Pt 1.44979182 4.09072687 12.63283674 +Pt 4.25353386 4.10375823 12.63293422 +Pt 7.07194305 4.0889376 12.60965029 +Pt 2.8239691 6.54164316 12.5784064 +Pt 5.64991396 6.52282686 12.63265319 +Pt 8.48039461 6.5319879 12.5767691 +Pt -0.04739606 0.06436007 14.95954996 +Pt 2.80870887 0.01755753 14.89771575 +Pt 5.58123688 0.04534436 14.86610153 +Pt 1.41212319 2.45213991 14.93306868 +Pt 4.21906025 2.46033387 14.89824656 +Pt 7.08371666 2.43203064 14.92395994 +Pt 2.75056852 4.9099568 14.95928903 +Pt 5.80835557 4.81824596 15.0004235 +Pt 8.51247483 4.90622805 14.92270888 +C 5.66749933 4.9001887 16.99128434 +H 6.37976784 5.54162612 17.51195377 +H 5.46903564 3.96289213 17.51264538 +H 4.4762604 5.58692613 16.86092324 +O 3.49892473 6.15087043 16.48047456 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 554, +label = "OC[Pt] + C=C[Pt] <=> C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48165e-14,'m^2/(molecule*s)'), n=1.41988, Ea=(54.3097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.023, dn = +|- 0.00293015, dEa = +|- 0.018454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01138051 1.62127638 12.62834272 +Pt 2.80484403 1.62150488 12.62266606 +Pt 5.64519731 1.62977959 12.59086162 +Pt 1.39140735 4.06203703 12.62764099 +Pt 4.21668186 4.07938313 12.58184593 +Pt 7.07197711 4.07996594 12.59053062 +Pt 2.82946339 6.55000723 12.6314823 +Pt 5.64398409 6.54013376 12.61099942 +Pt 8.45977398 6.54383226 12.63229849 +Pt -0.03466794 -0.04598893 15.0765883 +Pt 2.78309646 -0.0349014 15.06436364 +Pt 5.61884205 -0.01728436 14.93247695 +Pt 1.37142654 2.52640766 15.04072186 +Pt 4.21113786 2.42927602 14.90809475 +Pt 7.0288996 2.42708857 14.91178969 +Pt 2.78650138 4.90059889 14.93081493 +Pt 5.61511769 4.83299847 14.86768905 +Pt 8.43592071 4.89735796 14.98022755 +O 7.43422001 5.11776909 18.02858051 +C 6.16401227 5.19876887 18.22791473 +H 5.85736066 5.52223513 19.21646008 +H 5.46136726 4.80474574 17.49165599 +H 7.66663678 4.90553432 17.03907562 +C 1.37310544 1.73073187 16.98491665 +C 1.37641778 0.32810136 16.5239726 +H 2.27831134 2.04999447 17.50759491 +H 0.46880212 2.04177661 17.51409558 +H 1.399028 -0.4785424 17.31109295 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 555, +label = "NC[Pt] + vacantX <=> CN[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.3139e-14,'m^2/(molecule*s)'), n=1.67466, Ea=(257.116,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01656, dn = +|- 0.00211576, dEa = +|- 0.013325 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00328627 1.62202186 12.62464047 +Pt 2.82817689 1.64140333 12.58551704 +Pt 5.66370714 1.63813292 12.59845802 +Pt 1.40779684 4.08537035 12.57558655 +Pt 4.25104387 4.09217537 12.60013308 +Pt 7.07224994 4.08955918 12.60474127 +Pt 2.84529327 6.55163993 12.62073121 +Pt 5.6545924 6.53894767 12.61122025 +Pt 8.49877663 6.53682232 12.58216074 +Pt 0.01081913 -0.01760914 15.03905624 +Pt 2.8674501 0.01674546 14.8877224 +Pt 5.65713491 0.00647763 14.91900294 +Pt 1.41452148 2.45826508 14.9187051 +Pt 4.24774087 2.45610141 14.91761786 +Pt 7.07447043 2.46122532 14.93040321 +Pt 2.79687591 4.88648953 14.88731124 +Pt 5.65852553 4.91068667 14.98045298 +Pt 8.48932932 4.90564009 14.92191068 +N 4.67012957 6.97839034 17.12950755 +C 5.15227059 5.6371312 17.39976281 +H 6.1891074 5.44894223 17.65619191 +H 4.43264796 4.82976338 17.32583433 +H 5.42554602 7.62559766 17.36856737 +H 4.4876985 6.33649603 18.26532421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 556, +label = "CC(C)[Pt] + COCO[Pt] <=> CC(C)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.18909e-13,'m^2/(molecule*s)'), n=1.73262, Ea=(18.9201,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0326, dn = +|- 0.00413249, dEa = +|- 0.0260263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {21,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {11,S} {18,S} {19,S} {20,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *5 X u0 p0 c0 {14,D} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02040107 1.63299678 12.65900744 +Pt 2.83441741 1.63064977 12.57557932 +Pt 5.68494415 1.64066634 12.61912972 +Pt 1.41727263 4.08076645 12.57460077 +Pt 4.25513659 4.08499123 12.5807658 +Pt 7.08769184 4.04606045 12.63539174 +Pt 2.84019466 6.53784531 12.5942816 +Pt 5.64855545 6.54557315 12.61161161 +Pt 8.48815156 6.53083092 12.56547344 +Pt 0.04984628 -0.03705057 14.95059403 +Pt 2.87461754 0.00764776 14.91252664 +Pt 5.65816901 0.00013434 14.86954045 +Pt 1.44381679 2.4619758 14.89329814 +Pt 4.24725181 2.45259243 14.89112311 +Pt 7.08297336 2.5236305 15.20116664 +Pt 2.83623316 4.88292256 14.88996818 +Pt 5.69195872 4.8944075 14.90231465 +Pt 8.52302639 4.93293552 14.90539169 +C 7.98721859 3.39121826 17.9840689 +C 5.79064996 2.15163666 17.94483181 +C 7.09951389 2.42153011 17.23956774 +H 7.56375687 4.40678197 17.94840567 +H 9.00032089 3.44135491 17.5813247 +H 8.04162638 3.10299929 19.04245888 +H 5.27526311 1.27213801 17.5556009 +H 5.96932002 2.00690868 19.01846614 +H 5.11193645 3.01030611 17.83640762 +H 7.7481053 1.19850248 17.17863551 +O -0.04841698 -0.55881744 19.29401603 +O -0.29171085 0.08997644 17.0754338 +C 0.62967147 -0.32577911 18.0921431 +C -0.8923278 -1.72654039 19.26936801 +H 1.12195161 -1.2299266 17.70626516 +H 1.36683251 0.45897258 18.29142131 +H -1.40040564 -1.75233051 20.23162212 +H -0.28731023 -2.63333415 19.14937671 +H -1.62874221 -1.66998273 18.46222486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 557, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1102e-08,'m^2/(molecule*s)'), n=0.474769, Ea=(83.3869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02503, dn = +|- 0.00318536, dEa = +|- 0.0200613 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00953363 1.64984418 12.60895233 +Pt 2.82378107 1.64845149 12.6070695 +Pt 5.66472289 1.64336175 12.58857052 +Pt 1.41554567 4.06106756 12.61769654 +Pt 4.26970263 4.10856664 12.63424534 +Pt 7.05555463 4.1081281 12.64256017 +Pt 2.83788142 6.54405693 12.58816526 +Pt 5.66318265 6.52753208 12.63623477 +Pt 8.48975132 6.54151332 12.58887689 +Pt -0.05579977 0.01967838 14.94655545 +Pt 2.90238378 0.01735099 14.94544725 +Pt 5.6677878 0.01689639 14.90409874 +Pt 1.42304149 2.4992479 15.1606413 +Pt 4.27117811 2.48940504 14.90348444 +Pt 7.06488685 2.48427761 14.91523304 +Pt 2.81334221 4.91453682 14.9069931 +Pt 5.66112192 4.91058128 15.22723332 +Pt 8.51576733 4.91273647 14.91360514 +C 4.67790702 4.46681655 18.10174743 +C 5.73826601 5.02524334 17.20324928 +H 3.66488237 4.74616682 17.80703483 +H 4.72889268 3.36697099 18.1036069 +H 4.85406333 4.79391534 19.13441797 +H 6.7562069 4.91765134 17.59422873 +O 1.42030953 0.37643564 17.40638365 +C 1.43130067 0.73563262 16.16302643 +H 1.41924143 -0.7511099 17.38648517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 558, +label = "CC(O)=[Pt] + vacantX <=> C[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57267e-07,'m^2/(molecule*s)'), n=0.4125, Ea=(169.279,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06146, dn = +|- 0.00768484, dEa = +|- 0.0483989 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02440013 1.64764899 12.68451155 +Pt 2.82642485 1.61940206 12.5604426 +Pt 5.69265185 1.64135028 12.6113214 +Pt 1.43990972 4.07408708 12.57758606 +Pt 4.28116012 4.09072676 12.61168289 +Pt 7.082143 4.06614261 12.62778246 +Pt 2.85396721 6.53170056 12.58472215 +Pt 5.67145415 6.50261649 12.63789217 +Pt 8.50221787 6.53621425 12.56469466 +Pt 0.0523646 -0.03435138 14.93759047 +Pt 2.86807898 -0.00183199 14.90560819 +Pt 5.70444925 -0.02848235 14.8641429 +Pt 1.4886138 2.42632366 14.93469083 +Pt 4.22861752 2.42238956 14.85211327 +Pt 7.17991764 2.41015461 15.23664265 +Pt 2.8767435 4.8868081 14.92062111 +Pt 5.69149242 4.88829087 15.11719908 +Pt 8.59189644 4.91640526 14.85413428 +O 7.39296511 4.64384272 17.4593084 +C 6.30071671 2.3234612 17.44844674 +C 6.80248123 3.96704716 16.45578336 +H 5.86565728 1.37410441 17.13666941 +H 7.14676119 2.16761767 18.11469751 +H 5.51261415 2.92746065 17.89319122 +H 7.98732449 4.06851226 17.97555571 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 559, +label = "O=CC[Pt] + [Pt]C#N <=> O=CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.4764e-15,'m^2/(molecule*s)'), n=1.68404, Ea=(119.641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01816, dn = +|- 0.00231925, dEa = +|- 0.0146066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01375364 1.6463821 12.59272561 +Pt 2.81137132 1.63726787 12.59671791 +Pt 5.64708081 1.63496796 12.5830744 +Pt 1.39419164 4.04812856 12.63140241 +Pt 4.25104025 4.10370545 12.6291601 +Pt 7.03671297 4.10030334 12.63126889 +Pt 2.79572928 6.52836529 12.56535054 +Pt 5.64872268 6.52661349 12.62440047 +Pt 8.45678075 6.54617782 12.61552861 +Pt -0.10035746 -0.00663539 14.83713006 +Pt 2.86480601 -0.00595829 14.96419158 +Pt 5.64434511 0.01050861 14.92027237 +Pt 1.38028777 2.51040582 15.03807089 +Pt 4.22458783 2.46580314 14.88861416 +Pt 7.03318256 2.46290002 14.90837554 +Pt 2.78721402 4.91935644 14.9143911 +Pt 5.63286298 4.93207454 15.14742872 +Pt 8.47636216 4.9103428 14.91528952 +O 4.63439033 4.51923915 19.08473664 +C 5.70928142 5.20561221 17.11901347 +C 4.51872681 5.02243062 17.97620441 +H 6.65290352 4.91659878 17.59209716 +H 5.9750354 6.70483821 17.24428537 +H 3.5381203 5.35035032 17.57831001 +N 1.4533599 1.56430765 16.99582512 +C 1.96084562 0.48065177 16.72452453 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 560, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.97787e-09,'m^2/(molecule*s)'), n=1.52957, Ea=(162.246,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01746, dn = +|- 0.00223049, dEa = +|- 0.0140476 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *4 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00433558 1.66464909 12.63006292 +Pt 2.86518224 1.6235381 12.61687672 +Pt 5.69423415 1.66856534 12.65037655 +Pt 1.4773804 4.08792259 12.55654864 +Pt 4.29956409 4.11167697 12.60432914 +Pt 7.09679484 4.1038054 12.61449296 +Pt 2.85045729 6.59762334 12.62523334 +Pt 5.72006704 6.54701474 12.6824672 +Pt 8.53121908 6.57781515 12.59993416 +Pt 0.11483439 0.0479241 14.94660493 +Pt 2.98514265 -0.02937694 15.16268795 +Pt 5.76273793 0.03778032 15.06759456 +Pt 1.49470203 2.45918125 14.90270982 +Pt 4.25103409 2.58595717 14.92752358 +Pt 7.21999908 2.54593613 15.1031138 +Pt 2.94180709 5.0038411 14.88883261 +Pt 5.81874093 4.9747869 15.15178474 +Pt 8.66677773 4.90597996 14.79792944 +C 5.64844193 3.01482831 17.48647741 +C 6.55577969 3.80647814 16.6898615 +C 4.59564258 2.50183355 16.80300108 +H 5.86485 2.79631913 18.52909176 +H 7.35230126 4.26915044 17.26514668 +C 4.66806419 -0.97967703 17.78138882 +C 5.94952015 -0.70688563 18.59184143 +C 4.45653609 -0.03585229 16.62086061 +H 4.72749962 -2.0079174 17.40555783 +H 3.78830371 -0.90568973 18.43554822 +H 5.98756254 0.31980813 18.95841477 +H 6.83637055 -0.8861037 17.98164368 +H 5.97422682 -1.37963596 19.45101634 +H 4.30603834 1.07368338 17.08408001 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 561, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88947e-08,'m^2/(molecule*s)'), n=0.666227, Ea=(123.296,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03482, dn = +|- 0.00441025, dEa = +|- 0.0277756 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0197918 1.68619232 12.59500406 +Pt 2.82730144 1.64273457 12.58809742 +Pt 5.68642647 1.63532249 12.60066203 +Pt 1.46070973 4.11892656 12.67921248 +Pt 4.24150983 4.08805504 12.62284466 +Pt 7.06342782 4.10012062 12.65258558 +Pt 2.8378518 6.51826163 12.62117268 +Pt 5.66495198 6.53434978 12.5900011 +Pt 8.4996353 6.540368 12.58784398 +Pt 8.31e-05 0.07823004 14.84826672 +Pt 2.8384147 -0.00509971 14.90467297 +Pt 5.67175933 -0.0528618 14.9100425 +Pt 1.39862493 2.42111917 14.93268688 +Pt 4.22430008 2.34039974 14.91489586 +Pt 7.13345624 2.41668818 15.17040983 +Pt 2.82821002 4.84989374 15.20015906 +Pt 5.6670639 4.98860771 15.01513247 +Pt 8.50118277 4.90589283 14.92219838 +C 5.02106541 3.79697595 17.36301915 +C 4.38613551 5.04028723 16.6986776 +C 5.56837202 3.19554885 16.08711947 +H 4.33431565 3.14152039 17.90976483 +H 5.81942659 4.12084255 18.04055568 +H 4.40640187 5.95966365 17.27900543 +H 2.80572702 4.83503229 16.82096924 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 562, +label = "CCC[Pt] + O=[Pt] <=> CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.51836e-12,'m^2/(molecule*s)'), n=0.815415, Ea=(95.0731,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.032, dn = +|- 0.00405865, dEa = +|- 0.0255613 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01751395 1.62588106 12.63838012 +Pt 2.83567888 1.63377206 12.57593055 +Pt 5.68656163 1.62688855 12.63581972 +Pt 1.40919474 4.07362579 12.57209155 +Pt 4.26211612 4.07294732 12.57495863 +Pt 7.08116244 4.06743918 12.60684739 +Pt 2.83464003 6.52762684 12.58024179 +Pt 5.64341376 6.56138827 12.63404254 +Pt 8.51995663 6.56409593 12.63139844 +Pt 0.03835659 -0.08574806 14.97039824 +Pt 2.83495814 -0.00935222 14.93056419 +Pt 5.63199609 -0.0827088 14.96412742 +Pt 1.43242293 2.41513833 14.89044321 +Pt 4.25800472 2.41456032 14.89957956 +Pt 7.10023217 2.61580784 15.03392336 +Pt 2.84156822 4.80247758 14.86127581 +Pt 5.66122567 4.90619073 14.91927295 +Pt 8.50831757 4.91256736 14.90718622 +C 8.23274019 2.84360381 17.9120832 +C 8.01176149 2.43851984 19.37985383 +C 7.07798165 2.43570067 17.04353999 +H 8.34424238 3.93909827 17.84367082 +H 9.17401647 2.42046262 17.54062605 +H 7.11146169 2.90761259 19.78450675 +H 8.86272527 2.74908315 19.98906721 +H 7.90359734 1.35519926 19.47023659 +H 6.10777984 2.70326269 17.47635035 +H 7.06680553 1.10092163 16.86618544 +O 7.0730917 -0.06132944 16.48026479 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 563, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> C=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78202e-13,'m^2/(molecule*s)'), n=1.6122, Ea=(105.23,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01971, dn = +|- 0.0025141, dEa = +|- 0.0158338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00699937 1.66441315 12.63233519 +Pt 2.82971494 1.63762875 12.53083555 +Pt 5.74084063 1.62901678 12.60222623 +Pt 1.4747447 4.12641395 12.61114338 +Pt 4.27046058 4.15509171 12.59028684 +Pt 7.11818763 4.1265628 12.62933162 +Pt 2.8257279 6.55186317 12.7877996 +Pt 5.67167402 6.53110423 12.6439392 +Pt 8.54904055 6.58242961 12.60988799 +Pt 0.10755227 0.10579858 14.96320559 +Pt 2.91161656 0.06423151 14.88560017 +Pt 5.77535222 0.14789328 15.2819734 +Pt 1.50217211 2.51752908 14.90418153 +Pt 4.27106212 2.44433238 14.70959223 +Pt 7.25222354 2.5707096 15.06406857 +Pt 2.97839885 4.97140802 15.28988888 +Pt 5.87832747 5.01483038 15.16758129 +Pt 8.72303513 5.04452476 14.89597865 +C 5.26232593 3.36695696 17.22118445 +C 6.60486081 3.67734714 16.65531213 +C 4.39969768 3.82994083 16.1042557 +H 5.03961248 3.70011994 18.24083892 +H 5.24104008 2.05047813 17.28228184 +H 7.37842137 4.02333163 17.34040547 +C 6.55440563 0.40087769 18.1541469 +C 6.38415796 -0.18123498 19.35893324 +C 5.46200685 0.60891106 17.21575792 +H 7.54849739 0.71510451 17.84849907 +H 7.2211391 -0.34265291 20.02748302 +H 5.41160527 -0.52595799 19.69299769 +H 4.47582818 0.31258404 17.584187 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 564, +label = "OC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.64288e-11,'m^2/(molecule*s)'), n=0.278351, Ea=(87.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02042, dn = +|- 0.00260385, dEa = +|- 0.016399 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00324392 1.59985337 12.6308092 +Pt 2.80835314 1.60024813 12.62803196 +Pt 5.65000018 1.60473951 12.59030101 +Pt 1.40143225 4.0361766 12.61003588 +Pt 4.22478889 4.04992143 12.58164326 +Pt 7.07236708 4.04855244 12.58113667 +Pt 2.84071369 6.52302993 12.62628134 +Pt 5.65078185 6.51021578 12.60842338 +Pt 8.45942814 6.5230068 12.62601973 +Pt -0.04981132 -0.13349434 15.04196836 +Pt 2.83018367 -0.10937593 15.03793646 +Pt 5.63757629 -0.08112426 14.91422232 +Pt 1.3856163 2.46666688 15.0678221 +Pt 4.23175515 2.37026674 14.92029886 +Pt 7.04063024 2.36946003 14.92000896 +Pt 2.8000064 4.8221005 14.9251191 +Pt 5.6375853 4.76458882 14.87068359 +Pt 8.46711757 4.82825589 14.93077766 +O 7.30155871 5.22764405 18.05523688 +C 6.03355102 5.451045 18.25056425 +H 5.77961647 5.89878878 19.21054742 +H 5.28412559 4.93681951 17.64499096 +H 7.48058698 4.83982362 17.14409228 +O 1.28866649 2.14227592 17.99552323 +C 1.39351812 0.21953397 16.45426997 +C 1.34242247 1.61023995 16.91787203 +H 1.43757652 -0.54422806 17.33141171 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 565, +label = "O=CC[Pt] + CN=[Pt] <=> CN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77952e-14,'m^2/(molecule*s)'), n=1.83184, Ea=(107.038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04295, dn = +|- 0.00541753, dEa = +|- 0.0341194 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00093273 1.60784466 12.58123797 +Pt 2.82791467 1.6083564 12.58353926 +Pt 5.66834675 1.59381728 12.59687455 +Pt 1.41121867 4.06778677 12.59011238 +Pt 4.26439901 4.06078588 12.5913253 +Pt 7.05328808 4.12590118 12.60372575 +Pt 2.83291412 6.50551114 12.61397873 +Pt 5.63729027 6.53362547 12.67955457 +Pt 8.52752248 6.54535042 12.66269536 +Pt 0.00085528 -0.01002455 14.99787601 +Pt 2.83461138 -0.06257445 14.93645854 +Pt 5.66053576 -0.11465128 15.09043583 +Pt 1.40777564 2.3793907 14.91416502 +Pt 4.25228128 2.33916866 14.88623481 +Pt 7.07535573 2.49090364 14.82725065 +Pt 2.82444413 4.70980522 14.89752605 +Pt 5.61109644 4.84684156 15.10832919 +Pt 8.49291367 4.84279038 14.94564132 +O 3.00478832 4.05396402 18.02683401 +C 5.12172001 4.85699523 17.14097832 +C 3.62288149 4.81797733 17.30567373 +H 5.52782563 5.7989194 17.52043913 +H 5.57157681 3.99992058 17.64480277 +H 3.10011274 5.89574774 16.94832599 +N 11.37278285 7.29054592 16.51350323 +C 11.33893819 8.15706169 17.6959333 +H 12.25553807 8.01080916 18.27717857 +H 11.26721202 9.21476253 17.4213592 +H 10.47113179 7.88710766 18.30641176 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 566, +label = "O=CC[Pt] + NC=[Pt] <=> O=CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14572e-17,'m^2/(molecule*s)'), n=1.69947, Ea=(94.6689,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0295, dn = +|- 0.00374529, dEa = +|- 0.0235877 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00730255 1.60368211 12.62271022 +Pt 2.83023561 1.62754319 12.58213565 +Pt 5.66329595 1.62852055 12.58762353 +Pt 1.40755634 4.07662003 12.57271488 +Pt 4.25905193 4.08718417 12.62120089 +Pt 7.0513717 4.09206161 12.63566069 +Pt 2.84756906 6.54187514 12.62009753 +Pt 5.64864395 6.51146229 12.66804624 +Pt 8.49166166 6.53025444 12.58054229 +Pt -0.01270637 0.01113544 15.12266013 +Pt 2.84705189 0.00649752 14.9018039 +Pt 5.6515492 -0.01205232 14.90228277 +Pt 1.42517509 2.45625939 14.92093829 +Pt 4.23596231 2.42982831 14.9084213 +Pt 7.09068823 2.43015845 14.90180538 +Pt 2.80042946 4.88596879 14.89018087 +Pt 5.66395175 4.90400166 15.12143636 +Pt 8.50970784 4.89481395 14.91340407 +O 5.20489783 3.27329264 18.70636769 +C 5.61343709 4.93053813 17.08384155 +C 4.73165225 4.02914545 17.86087237 +H 6.53364408 5.22131146 17.59530052 +H 4.76850218 6.2307524 17.26477217 +H 3.64579957 4.06481842 17.64967744 +N -1.11764292 0.12523569 17.92579224 +C 0.04338823 -0.00750157 17.21135631 +H -1.26555601 0.94881753 18.49603557 +H -1.96094301 -0.32427614 17.59120747 +H 0.82065359 0.6604189 17.5845996 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 567, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.95658e-09,'m^2/(molecule*s)'), n=1.07673, Ea=(65.908,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00905, dn = +|- 0.00116034, dEa = +|- 0.00730776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03040592 1.60705151 12.63785629 +Pt 2.82891673 1.68596027 12.56065202 +Pt 5.66864612 1.65383502 12.57505327 +Pt 1.41046696 4.14528791 12.71432873 +Pt 4.24358835 4.13369919 12.63749565 +Pt 7.10072079 4.08953471 12.60663428 +Pt 2.85525994 6.55434492 12.63137832 +Pt 5.67358136 6.53984656 12.59671382 +Pt 8.51309131 6.53388612 12.59370287 +Pt 0.10107975 -0.02139434 15.10689433 +Pt 2.88937566 0.1176222 14.80496314 +Pt 5.68897481 0.05665395 14.88985475 +Pt 1.44350746 2.50563911 14.96186474 +Pt 4.26489022 2.49181458 14.8865242 +Pt 7.14230851 2.424108 14.88967404 +Pt 2.80109869 4.96130649 15.11644158 +Pt 5.73736378 4.86284353 14.96046236 +Pt 8.49700424 4.97848431 15.17231594 +C 5.84685198 3.86479575 17.8847485 +C 7.53862489 5.52569512 17.06521934 +C 6.20474016 4.96289082 16.91836321 +H 4.97051708 3.28738642 17.59574757 +H 5.68704984 4.29215007 18.88313975 +H 6.68989037 3.16608394 17.96027519 +H 8.14711184 5.09208144 17.86580758 +H 7.60894736 6.61905838 17.07109411 +O 4.73786795 7.23362497 18.00140091 +C 3.29000933 5.53388981 17.07692924 +C 4.44727076 6.45916167 16.92372644 +H 3.47610641 4.61926542 17.63447363 +H 2.45350363 6.08047355 17.52429941 +H 5.31888812 7.96071577 17.7139644 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 568, +label = "O=C(O)O[Pt] + C=C[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.8211e-11,'m^2/(molecule*s)'), n=0.753048, Ea=(103.632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0536, dn = +|- 0.00672691, dEa = +|- 0.0423659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01706852 1.66013517 12.57567429 +Pt 2.80839625 1.63077619 12.63343788 +Pt 5.64353887 1.65442112 12.58466459 +Pt 1.39790791 4.10698753 12.57629188 +Pt 4.23727101 4.11717831 12.58714887 +Pt 7.05326603 4.11510196 12.59705496 +Pt 2.80800397 6.55904062 12.58065549 +Pt 5.66252469 6.5673117 12.62962825 +Pt 8.45891928 6.56753234 12.61982397 +Pt -0.0687905 0.07582238 14.88351483 +Pt 2.80318097 0.12925001 15.12193682 +Pt 5.6297412 0.05753783 14.91283676 +Pt 1.34981849 2.53529048 14.91498442 +Pt 4.20921755 2.52192053 14.89241291 +Pt 7.03588773 2.50448657 14.90322959 +Pt 2.76735 4.9649494 14.90540891 +Pt 5.59959953 4.94767566 14.92501114 +Pt 8.46187193 4.95950786 14.90107633 +O 4.52721118 6.40245452 18.91902479 +O 5.66497813 5.3135769 17.33883972 +O 3.60414937 4.57400417 17.91605992 +C 4.52841871 5.36011671 18.03995458 +H 3.66637653 6.38135626 19.36738074 +C 3.14361238 0.94751062 18.07977952 +C 2.79176448 0.15794567 17.08285369 +H 3.5149651 1.96309706 17.93886959 +H 3.02954757 0.60445233 19.10723325 +H 2.03876064 -1.05147056 17.29757881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 569, +label = "[Pt]CCC#[Pt] + CN[Pt] <=> [Pt]=CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.98667e-08,'m^2/(molecule*s)'), n=0.601803, Ea=(93.0423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01287, dn = +|- 0.00164788, dEa = +|- 0.0103783 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02745232 1.662417 12.58247594 +Pt 2.83170692 1.65655167 12.60669319 +Pt 5.63636593 1.6551076 12.6006485 +Pt 1.42392827 4.10817875 12.63148399 +Pt 4.22604815 4.10738972 12.69561971 +Pt 7.02226214 4.08686894 12.64170093 +Pt 2.8124493 6.53855403 12.59600401 +Pt 5.64782877 6.51585801 12.60868172 +Pt 8.47054599 6.53817794 12.57093176 +Pt -0.00862917 0.01545576 14.85479144 +Pt 2.80515516 0.01628648 14.89892753 +Pt 5.60211347 -0.01435778 14.86912383 +Pt 1.37460828 2.42202443 14.9128119 +Pt 4.16421346 2.41312433 15.05777468 +Pt 7.11964707 2.37177819 15.03506016 +Pt 2.71638707 4.90238508 15.03593382 +Pt 5.66094688 4.97285755 15.19684252 +Pt 8.43892408 4.90561012 14.87924793 +C 5.7100175 3.53491814 17.58078254 +C 5.49886303 5.01123402 17.2608961 +C 5.66928006 3.07937558 16.14553985 +H 4.91746825 3.07784091 18.18833319 +H 6.6752202 3.30766385 18.05253991 +H 6.14832016 5.72138187 17.77825894 +H 4.05342194 5.20274789 17.28854103 +N 2.85265263 5.25957134 17.11554617 +C 2.03873067 4.4750309 18.06764181 +H 2.28410444 4.77647991 19.09210464 +H 0.97440609 4.65043122 17.88934173 +H 2.24182884 3.41354668 17.93534005 +H 2.63347752 6.2515451 17.23543797 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 570, +label = "O=CC[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.14499e-16,'m^2/(molecule*s)'), n=2.63021, Ea=(78.4681,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03041, dn = +|- 0.00385946, dEa = +|- 0.0243068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01393852 1.64640355 12.60512082 +Pt 2.8185669 1.64649417 12.57056353 +Pt 5.65429799 1.64909018 12.59258153 +Pt 1.40528832 4.100519 12.58246944 +Pt 4.24761873 4.10847871 12.62320203 +Pt 7.04339696 4.09354168 12.65941564 +Pt 2.8545098 6.5677122 12.63033152 +Pt 5.6452085 6.53006149 12.63934821 +Pt 8.49156917 6.54105058 12.56157944 +Pt -0.01367166 0.06774843 15.02808257 +Pt 2.84161846 0.02571429 14.86277844 +Pt 5.61437949 0.01535172 14.89172736 +Pt 1.3907216 2.50683857 14.91531236 +Pt 4.18966113 2.4692445 14.89724019 +Pt 7.02067392 2.51196917 14.94924856 +Pt 2.7791778 4.93197177 14.90114297 +Pt 5.60007489 4.93377532 15.12571731 +Pt 8.48265034 4.94730772 14.92192284 +O 3.33254584 4.84018165 18.30115487 +C 5.56352373 4.89835964 17.2388523 +C 4.27053908 5.34648743 17.77078223 +H 6.35349184 5.59260478 17.52923673 +H 5.75772894 3.88647522 17.59164012 +H 4.1954265 6.67507697 17.55959727 +O -1.41856792 2.12266495 17.25198517 +C -0.4163853 1.51784128 17.68487533 +C 0.323541 0.4781472 16.97204038 +H -0.06540839 1.76680764 18.70002674 +H 1.35714203 0.41520682 17.32072975 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 571, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.20972,'m^2/(molecule*s)'), n=-1.83111, Ea=(138.56,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02389, dn = +|- 0.00304171, dEa = +|- 0.0191566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00635238 1.61506562 12.59336496 +Pt 2.84020203 1.61794689 12.58487789 +Pt 5.67275283 1.6239809 12.59137176 +Pt 1.42314244 4.09787699 12.55614701 +Pt 4.27082626 4.08800476 12.62406398 +Pt 7.07056934 4.084528 12.62365976 +Pt 2.87110148 6.55810987 12.65497621 +Pt 5.67073899 6.51039612 12.6382782 +Pt 8.47522181 6.55969078 12.65437444 +Pt -0.02846475 -0.04506193 15.0599781 +Pt 2.8965102 -0.02717493 15.02543238 +Pt 5.68148824 -0.03032887 14.9441097 +Pt 1.43377517 2.49786359 14.86203019 +Pt 4.26055 2.40082832 14.90074763 +Pt 7.10182867 2.39498209 14.91436712 +Pt 2.82006275 4.86377816 14.91111518 +Pt 5.68126175 4.79955953 15.07872329 +Pt 8.5377441 4.86323824 14.90995302 +C 4.80505565 4.63897636 18.00120367 +C 5.8039287 5.00444166 16.97016534 +H 4.74670445 5.41076131 18.77944019 +H 3.81501145 4.41916824 17.60584457 +H 5.1895224 3.73326895 18.49855707 +H 6.75863538 5.35492598 17.36427826 +N 5.69316253 7.59748098 16.39410029 +C 5.70075745 8.28930733 17.67878221 +H 6.62183796 8.03238456 18.21361018 +H 5.6466077 9.38011436 17.58560711 +H 4.83927854 7.95406714 18.26705333 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 572, +label = "CC(C)[Pt] + O=C(O)O[Pt] <=> CC(C)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87563e-18,'m^2/(molecule*s)'), n=2.8335, Ea=(93.5664,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04315, dn = +|- 0.00544297, dEa = +|- 0.0342797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01469582 1.63967507 12.65360979 +Pt 2.84071498 1.63534636 12.57578324 +Pt 5.69215683 1.64462998 12.62161778 +Pt 1.42541104 4.08794736 12.57648013 +Pt 4.26187719 4.08900274 12.58161687 +Pt 7.09810338 4.04748126 12.63778711 +Pt 2.84948371 6.54519413 12.59729714 +Pt 5.66210084 6.54755539 12.60111463 +Pt 8.49882314 6.53668426 12.56989564 +Pt 0.06267519 -0.02584809 14.94423578 +Pt 2.88558866 0.01720116 14.9118538 +Pt 5.67919439 0.01020632 14.88332545 +Pt 1.45362508 2.47223435 14.89020077 +Pt 4.26093448 2.462103 14.8901454 +Pt 7.09146611 2.53092192 15.22595717 +Pt 2.85172448 4.89849075 14.89502157 +Pt 5.70459544 4.90877171 14.89884637 +Pt 8.53579024 4.94065909 14.90705702 +C 8.00867524 3.40941838 17.98942198 +C 5.76274577 2.2475352 17.97504849 +C 7.06994713 2.47656714 17.26585807 +H 7.99879716 3.18540227 19.06299628 +H 7.67611189 4.45241131 17.8817519 +H 9.03612805 3.34742784 17.62805144 +H 5.14751924 1.47975035 17.50466969 +H 5.97177375 1.92689639 19.00325109 +H 5.18306979 3.17676883 18.0433759 +H 7.71683521 1.26366352 17.22001284 +O 0.59066425 -1.68497507 18.15748858 +O -0.08375001 0.25776103 17.21214055 +O -0.95289633 -0.41792957 19.20013929 +C -0.21808811 -0.60393327 18.25891489 +H 1.07013073 -1.65750088 17.30260713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 573, +label = "CC(C)[Pt] + vacantX <=> CCC[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.59694e-06,'m^2/(molecule*s)'), n=-1.42567, Ea=(195.203,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04852, dn = +|- 0.00610477, dEa = +|- 0.0384477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {3,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01119497 1.61809716 12.59745563 +Pt 2.8381657 1.61855802 12.60128041 +Pt 5.66782199 1.62055718 12.6031309 +Pt 1.42375784 4.07132638 12.59941835 +Pt 4.25087093 4.07002047 12.59949212 +Pt 7.08609271 4.06778836 12.59958514 +Pt 2.83640936 6.52371982 12.598348 +Pt 5.67146328 6.52333021 12.59221234 +Pt 8.49770339 6.52380972 12.59764109 +Pt 0.01922967 -0.04346523 14.92254498 +Pt 2.84692583 -0.03294443 14.9354086 +Pt 5.67298326 -0.04284221 14.92661323 +Pt 1.43726952 2.41740262 14.93247914 +Pt 4.2656489 2.41905353 14.93932034 +Pt 7.10473967 2.40031137 14.93100185 +Pt 2.84621436 4.86648718 14.93442292 +Pt 5.67194779 4.87388026 14.91104964 +Pt 8.51311073 4.86849933 14.92100418 +C 6.51104485 4.47081909 18.38989333 +C 7.04689249 2.05714774 17.79007866 +C 6.11824663 3.06825462 18.15480003 +H 5.8207765 4.99617819 19.04778847 +H 6.4891037 4.96124653 17.39346456 +H 7.53750351 4.55401861 18.7503914 +H 6.69865348 1.07361643 17.49578938 +H 8.10112318 2.29421025 17.68431202 +H 6.80698615 2.11574433 19.00751446 +H 5.06916181 2.78526909 18.1764175 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 574, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.00602e-07,'m^2/(molecule*s)'), n=-0.477919, Ea=(200.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07137, dn = +|- 0.00888182, dEa = +|- 0.0559375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,S} {18,S} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 *2 C u0 p0 c0 {12,S} {16,S} {17,S} {19,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00133856 1.64883662 12.571698 +Pt 2.83484151 1.64059416 12.58640293 +Pt 5.66184626 1.64456294 12.59096026 +Pt 1.41790998 4.09245032 12.57967872 +Pt 4.27334296 4.10684643 12.63248906 +Pt 7.05575549 4.11042939 12.64006591 +Pt 2.83184261 6.54303092 12.58550891 +Pt 5.66573589 6.51831978 12.63631298 +Pt 8.49332953 6.54606336 12.58651611 +Pt -0.00727976 0.04027353 14.87214282 +Pt 2.83268763 0.0120676 14.91145604 +Pt 5.6547568 0.01460706 14.90926084 +Pt 1.4238257 2.46949466 14.90887888 +Pt 4.24494344 2.46811793 14.91273148 +Pt 7.08507823 2.46278859 14.90195088 +Pt 2.83163836 4.91192536 14.90099204 +Pt 5.6812917 4.90735385 15.28715157 +Pt 8.50862087 4.92055824 14.90005865 +O 4.84416505 3.74640688 17.77532216 +C 7.01606262 4.75907874 18.11425705 +C 7.6811892 3.4268568 18.48745612 +C 5.68008598 4.5407786 17.38003766 +H 6.76864412 5.31513649 19.02379483 +H 7.67239864 5.3893595 17.51092809 +H 7.89461866 2.82211256 17.60169327 +H 8.62961638 3.62101399 18.99527041 +H 7.03651806 2.84744129 19.15213508 +O 0.91672575 -0.66350702 20.18600925 +C -0.12850713 -0.84654399 19.223707 +C 0.39839173 -0.78188478 17.84668299 +H -0.87871013 -0.03343921 19.31181032 +H -0.67149094 -1.78995589 19.38526262 +H 1.25187192 -0.14661849 17.6378111 +H -0.34044392 -0.91428234 17.06433175 +H 0.52429173 -0.66354303 21.06823345 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 575, +label = "OC[Pt] + [Pt]NN=O <=> OC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89981e-20,'m^2/(molecule*s)'), n=2.59409, Ea=(67.2456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01258, dn = +|- 0.0016103, dEa = +|- 0.0101416 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00172386 1.60766186 12.62050841 +Pt 2.81668177 1.63998627 12.57753336 +Pt 5.6502747 1.65550514 12.56773624 +Pt 1.43253303 4.10202437 12.62300654 +Pt 4.23752783 4.11148933 12.63015077 +Pt 7.04933145 4.10703555 12.61105064 +Pt 2.82050443 6.5496235 12.59266269 +Pt 5.62677931 6.53621502 12.66775596 +Pt 8.46243896 6.53986718 12.56886047 +Pt -0.02853222 0.03967728 15.02409827 +Pt 2.81788967 0.02205741 14.91786307 +Pt 5.57453122 0.02939945 14.84060043 +Pt 1.40301886 2.45775216 14.93769004 +Pt 4.20969845 2.44742869 14.89279404 +Pt 7.075843 2.43648906 14.89015465 +Pt 2.75172959 4.89773371 14.96426451 +Pt 5.74508009 4.83361511 15.05395619 +Pt 8.48999737 4.91002112 14.91931482 +O 6.52016858 5.56166968 17.81628102 +C 5.7931761 4.69096685 17.07293876 +H 5.87685435 3.70258993 17.53354371 +H 4.4152868 5.06728612 17.06144642 +H 6.55749528 6.4292539 17.36241308 +O 3.25925929 7.72922386 17.86463643 +N 3.29686248 5.62626379 17.04054645 +N 3.62016677 6.97138363 16.95391819 +H 2.73349507 5.46408283 17.88564152 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 576, +label = "CC(C)[Pt] + CC=C[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07279e-10,'m^2/(molecule*s)'), n=0.619938, Ea=(87.9138,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02971, dn = +|- 0.00377183, dEa = +|- 0.0237549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02202769 1.63708671 12.66903694 +Pt 2.83317879 1.6426091 12.57307811 +Pt 5.68417317 1.65923201 12.63206677 +Pt 1.41348944 4.09613814 12.57045638 +Pt 4.25218851 4.0993457 12.58612275 +Pt 7.07665641 4.07019464 12.63989848 +Pt 2.85044829 6.56498087 12.62278369 +Pt 5.64222601 6.56275609 12.62114428 +Pt 8.49532106 6.5484475 12.56745108 +Pt 0.00603172 0.00421081 15.13391645 +Pt 2.84546471 0.02014763 14.90529807 +Pt 5.64508599 0.01210083 14.89427772 +Pt 1.43259766 2.47830987 14.87426455 +Pt 4.2356397 2.47218811 14.89808627 +Pt 7.07426379 2.48783234 15.2024134 +Pt 2.826162 4.91275641 14.88137954 +Pt 5.65890742 4.93588757 14.92100513 +Pt 8.49729558 4.94246976 14.89245209 +C 8.12049982 3.28514033 17.95525902 +C 5.89872995 2.08626553 17.98890356 +C 7.15865961 2.38745059 17.20966461 +H 8.22610728 2.95327855 18.99620284 +H 7.7167354 4.30671125 17.96890588 +H 9.10502096 3.32863638 17.48836634 +H 5.26249099 1.34261611 17.51040402 +H 6.14759494 1.75591881 19.00562243 +H 5.31817345 3.01490253 18.07822375 +H 7.83497027 1.14246274 17.22072421 +C -1.44394115 -1.52525249 18.28137292 +C -0.13557931 -0.82591221 18.13021138 +C 0.1931868 0.19751243 17.27252944 +H -2.2135296 -1.11793704 17.62469247 +H -1.34066026 -2.59437999 18.05414183 +H -1.78729525 -1.46407756 19.32236695 +H 0.65550711 -1.15204733 18.80844296 +H 1.15583647 0.67972965 17.43565944 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 577, +label = "CC(C)[Pt] + vacantX <=> C=CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.28588e-15,'m^2/(molecule*s)'), n=2.79622, Ea=(76.2225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05227, dn = +|- 0.00656418, dEa = +|- 0.041341 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *4 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00766051 1.62700766 12.61495273 +Pt 2.8271409 1.63146787 12.59451784 +Pt 5.66099906 1.63496405 12.59944669 +Pt 1.41267258 4.08423257 12.59139996 +Pt 4.24492272 4.08539665 12.59878871 +Pt 7.07338292 4.08241878 12.59982758 +Pt 2.8376149 6.53948171 12.60994224 +Pt 5.65606704 6.53796248 12.61033241 +Pt 8.48950825 6.53649435 12.58643062 +Pt -0.00812775 0.00529103 15.00835857 +Pt 2.82252391 -0.00743148 14.92403665 +Pt 5.64263543 -0.01211347 14.90645464 +Pt 1.41889793 2.45495442 14.9165874 +Pt 4.24199769 2.44782047 14.92199176 +Pt 7.07186516 2.43414626 14.96022311 +Pt 2.82651318 4.89773331 14.92219599 +Pt 5.65785361 4.89748307 14.92898603 +Pt 8.48454376 4.89405588 14.91657378 +C 7.87983954 3.03777669 18.4548518 +C 7.87728958 0.52771792 17.97650243 +C 7.22467289 1.77828922 18.02380209 +H 7.67962318 3.17840535 19.52922273 +H 7.47317382 3.91011997 17.94044756 +H 8.96338975 3.00647874 18.32353468 +H 8.2275418 0.32884339 16.76799708 +H 8.84718533 0.46434939 18.469221 +H 7.24946513 -0.35426615 18.09510516 +H 6.15858204 1.80941615 17.81799718 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 578, +label = "O=CC[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.14573e-14,'m^2/(molecule*s)'), n=1.77875, Ea=(61.5869,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.046, dn = +|- 0.00579456, dEa = +|- 0.036494 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00139703 1.62818292 12.57723366 +Pt 2.82097879 1.62378706 12.58437402 +Pt 5.65453128 1.61925866 12.58581133 +Pt 1.41339765 4.07352735 12.58715004 +Pt 4.25764838 4.08306224 12.63108875 +Pt 7.05729592 4.0810759 12.62121707 +Pt 2.84249715 6.53683647 12.62874793 +Pt 5.65822226 6.5081775 12.60421682 +Pt 8.46589102 6.53884028 12.63088279 +Pt -0.08573475 -0.07856606 14.88546125 +Pt 2.89656087 -0.09373304 14.92021886 +Pt 5.65099591 -0.04350042 14.9306488 +Pt 1.40630651 2.483143 14.91660819 +Pt 4.23576314 2.39918064 14.90232989 +Pt 7.06434462 2.4016994 14.89330977 +Pt 2.80228004 4.84334735 14.93254176 +Pt 5.65177888 4.80899747 15.09522093 +Pt 8.51011715 4.843897 14.91697787 +O 4.06614173 5.97596605 18.47668076 +C 5.80313636 4.79884534 17.19663494 +C 5.01958549 5.91828315 17.76499022 +H 6.86250384 4.9443385 17.41025554 +H 5.42610355 3.85264061 17.59418621 +H 5.48256375 7.1371173 17.19102351 +O 1.40352016 0.54622105 16.34610859 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 579, +label = "CO[Pt] + vacantX <=> C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01508e-13,'m^2/(molecule*s)'), n=1.45128, Ea=(144.326,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0755, dn = +|- 0.0093781, dEa = +|- 0.059063 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01808141 1.63620325 12.6132203 +Pt 2.84467085 1.64205159 12.62332642 +Pt 5.64839006 1.63873152 12.60968864 +Pt 1.41325401 4.08181937 12.58278739 +Pt 4.24354347 4.07206517 12.60962375 +Pt 7.07087443 4.08217622 12.59344235 +Pt 2.83113476 6.53835281 12.58239208 +Pt 5.65494659 6.52181482 12.61329864 +Pt 8.48864253 6.53836388 12.58279924 +Pt -0.01167761 -0.00694249 14.94280824 +Pt 2.81990502 -0.01088375 14.9221748 +Pt 5.65748446 -0.03459715 14.90059208 +Pt 1.40075253 2.44701625 14.92203529 +Pt 4.13251982 2.38565963 15.02883291 +Pt 7.17031506 2.38207999 14.92676616 +Pt 2.79907269 4.91646292 14.90047557 +Pt 5.64833596 5.01831105 14.92672409 +Pt 8.49557463 4.90459077 14.89604385 +O 5.67409555 3.27580017 16.18316209 +C 4.48475025 2.58995857 17.52853646 +H 5.28261815 1.98577221 17.93728794 +H 4.36317129 3.58321701 17.93744692 +H 3.54859263 2.05119743 17.39593535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 580, +label = "C=C=C[Pt] + C[Pt] <=> C=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.53451e-13,'m^2/(molecule*s)'), n=1.75384, Ea=(178.955,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04193, dn = +|- 0.0052923, dEa = +|- 0.0333308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01959942 1.64480799 12.58700221 +Pt 2.85159495 1.63602414 12.59274876 +Pt 5.66506068 1.64835994 12.62272999 +Pt 1.43186564 4.09694792 12.6198276 +Pt 4.22670673 4.09752241 12.62116712 +Pt 7.06767095 4.07559143 12.62106752 +Pt 2.82942605 6.51779245 12.62037976 +Pt 5.67127567 6.51998531 12.59180712 +Pt 8.49757531 6.53582251 12.57605816 +Pt 0.02747017 0.00864969 14.88392872 +Pt 2.83041639 -2.906e-05 14.90466881 +Pt 5.64071995 0.01837522 14.89356725 +Pt 1.41907433 2.42155932 14.88359513 +Pt 4.23079602 2.41553885 14.96008846 +Pt 7.16659141 2.39817747 15.04468593 +Pt 2.71251181 4.97123155 15.10678513 +Pt 5.68747869 4.93553675 14.95469216 +Pt 8.46606729 4.91182495 14.89225806 +C 2.72372479 4.95346943 17.27656608 +C 3.87037883 4.2926232 16.8339774 +C 4.98554138 3.67050337 16.49846603 +H 1.90500755 4.36515708 17.68191773 +H 2.82791948 5.95283821 17.69072575 +H 6.19194782 2.96585556 16.91563013 +C 7.2306339 2.36458783 17.50355566 +H 7.54153319 3.25303685 18.05696965 +H 8.12564474 1.80303578 17.22864459 +H 6.59156312 1.70521286 18.09582906 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 581, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.144e-13,'m^2/(molecule*s)'), n=1.4593, Ea=(26.881,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0095, dn = +|- 0.00121781, dEa = +|- 0.00766973 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01832699 1.6165987 12.63985445 +Pt 2.8238316 1.65789507 12.5627817 +Pt 5.65494572 1.65333195 12.57762051 +Pt 1.38458784 4.09913086 12.59812472 +Pt 4.26677533 4.10972496 12.59907994 +Pt 7.08211226 4.11672147 12.66621765 +Pt 2.83435625 6.55791644 12.60463257 +Pt 5.65440896 6.54781372 12.59758301 +Pt 8.49187122 6.52337572 12.61876766 +Pt -0.05046434 0.07243705 15.02575829 +Pt 2.83807486 0.07932204 14.85575426 +Pt 5.63180382 0.05986622 14.89553914 +Pt 1.40272038 2.47828022 14.90412649 +Pt 4.21319453 2.48444999 14.9128352 +Pt 7.02337737 2.48478068 14.92608169 +Pt 2.77799343 4.91408514 14.85864164 +Pt 5.59793246 4.95575052 15.03159197 +Pt 8.45130532 4.93047326 15.10350605 +O 9.81325667 5.05407693 17.68635094 +N 7.640742 4.74937163 17.95931359 +N 8.67566817 4.9374563 17.18966117 +H 7.91334111 4.81376678 18.94440983 +N 4.68994945 6.72970933 16.96916763 +C 5.42668841 5.70010804 16.86873791 +H 6.49741505 5.14009508 17.55828383 +H 4.5364195 7.25161013 17.82780044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 582, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.73062e-20,'m^2/(molecule*s)'), n=2.52213, Ea=(85.443,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01987, dn = +|- 0.00253518, dEa = +|- 0.0159665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01979647 1.66230318 12.64073194 +Pt 2.82223364 1.65578953 12.57804932 +Pt 5.68078261 1.665631 12.61707793 +Pt 1.42221677 4.07052032 12.65220246 +Pt 4.24498166 4.11640727 12.58744339 +Pt 7.07736155 4.0911733 12.63169426 +Pt 2.85512754 6.57010709 12.62529233 +Pt 5.64638852 6.5726726 12.59997114 +Pt 8.51146744 6.55010563 12.55429851 +Pt 0.0167369 0.08702785 15.08525946 +Pt 2.87867772 0.01723842 14.85567225 +Pt 5.65767141 0.03649554 14.90457409 +Pt 1.42319392 2.52674046 14.98476886 +Pt 4.21698282 2.51110905 14.87077574 +Pt 6.97944866 2.54295258 15.11890886 +Pt 2.8414005 4.98925437 14.9380329 +Pt 5.64754318 4.98815741 14.90672377 +Pt 8.49857047 4.97808891 14.91989963 +O 7.68107069 3.4539262 17.79829891 +C 5.83428839 2.01727531 17.98307405 +C 6.98401493 2.51379906 17.14031699 +H 5.00761223 2.73263361 17.9042736 +H 6.14559715 1.95914031 19.03055768 +H 5.47569702 1.04844835 17.63709197 +H 7.84263051 1.34580184 17.16961062 +H 8.3377311 3.86696736 17.19425692 +O 9.85730883 1.68993398 17.02061798 +C 9.02434592 -0.29713845 18.115002 +C 8.93164524 0.77214316 17.03788046 +H 8.1393705 -0.93411081 18.101025 +H 9.91126892 -0.91178797 17.94179178 +H 9.11637932 0.18928072 19.09196499 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 583, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.49199e-12,'m^2/(molecule*s)'), n=1.0688, Ea=(55.3731,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00922, dn = +|- 0.00118182, dEa = +|- 0.00744307 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01551644 1.67770155 12.61989516 +Pt 2.83822742 1.67735659 12.62115205 +Pt 5.65807088 1.66820493 12.6149071 +Pt 1.41113572 4.11789473 12.59457775 +Pt 4.24368722 4.10655458 12.61889099 +Pt 7.07366329 4.11035653 12.61633542 +Pt 2.82099333 6.57258063 12.59880971 +Pt 5.65816163 6.56655579 12.57742581 +Pt 8.49616467 6.57405773 12.60058217 +Pt 0.00485841 0.0425368 14.91442965 +Pt 2.80196867 0.04169417 14.91699403 +Pt 5.65092738 0.05400563 14.97317268 +Pt 1.4050546 2.50998375 14.92310063 +Pt 4.16522605 2.50015899 15.06539435 +Pt 7.13257925 2.50800669 15.04566996 +Pt 2.80593366 4.98185235 14.92180355 +Pt 5.64956216 4.99791295 14.93635742 +Pt 8.49753504 4.9834951 14.92585614 +O 6.97710884 2.5664894 18.35683518 +C 5.67792004 2.48847526 17.78537494 +C 5.65822423 2.43272042 16.286213 +H 5.21414694 1.57708431 18.17560605 +H 5.04233572 3.33989586 18.0825093 +H 7.45294979 3.30062952 17.93602492 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 584, +label = "CN=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69514e-10,'m^2/(molecule*s)'), n=1.72249, Ea=(103.823,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02271, dn = +|- 0.00289346, dEa = +|- 0.0182229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03304092 1.65392009 12.6211275 +Pt 2.84513098 1.63009327 12.64704734 +Pt 5.6612242 1.64764514 12.62707533 +Pt 1.39557663 4.09519066 12.61767825 +Pt 4.24704873 4.08097322 12.64647202 +Pt 7.06755259 4.07904295 12.61462832 +Pt 2.82515706 6.53564495 12.57109519 +Pt 5.65801414 6.55732115 12.58398257 +Pt 8.47669506 6.54489106 12.59519176 +Pt -0.0522365 0.01707615 14.90481998 +Pt 2.79451133 0.05143785 15.02892932 +Pt 5.66944512 -0.00528958 14.88043691 +Pt 1.4024758 2.43389488 14.92023783 +Pt 4.20972616 2.43508175 15.02391059 +Pt 7.06459871 2.44373063 15.07128395 +Pt 2.80536246 4.91746425 14.92048227 +Pt 5.55243854 4.9207237 14.90999629 +Pt 8.57564163 4.87224459 14.93894906 +N 7.0774996 5.58862497 16.11085539 +C 7.06844086 5.2910939 17.44620489 +H 8.01516704 5.43877676 17.97235613 +H 6.17259679 5.58979997 17.99656088 +H 6.94628682 3.92433397 17.3997493 +O 4.44862885 2.34421826 17.22670119 +C 5.6088258 2.27716053 17.72783917 +C 6.86065854 2.55521353 17.09419431 +H 5.63332578 2.09427888 18.81403556 +H 7.72531592 2.19830449 17.65706943 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 585, +label = "O=CC[Pt] + C=C[Pt] <=> C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.29959e-10,'m^2/(molecule*s)'), n=-0.03183, Ea=(91.7104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00489, dn = +|- 0.000629037, dEa = +|- 0.00396166 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01167269 1.6117561 12.59162831 +Pt 2.83644324 1.6117247 12.59238872 +Pt 5.66834018 1.62483164 12.57879766 +Pt 1.42826156 4.08143832 12.55816412 +Pt 4.28339943 4.09691169 12.64910352 +Pt 7.06180618 4.09193995 12.62649356 +Pt 2.85211083 6.53783352 12.61044699 +Pt 5.66460048 6.5037968 12.64634457 +Pt 8.48807594 6.53739662 12.59485517 +Pt -0.04328527 0.02653548 15.00266476 +Pt 2.810429 0.00114111 14.95964548 +Pt 5.65171679 -0.01575763 14.90278982 +Pt 1.42660747 2.47057758 14.89293292 +Pt 4.24065647 2.431717 14.88105949 +Pt 7.09760277 2.43143527 14.87547974 +Pt 2.81190324 4.88903394 14.90746043 +Pt 5.69283407 4.8742112 15.2621937 +Pt 8.5386789 4.87789255 14.8895893 +O 5.60826495 2.20662919 17.96767349 +C 5.97589181 4.55071693 17.67248259 +C 5.12717123 3.31493648 17.77093089 +H 5.65008344 5.19722047 18.49185503 +H 7.03298567 4.31229799 17.75487581 +H 4.0313632 3.47490036 17.77739644 +C 4.78367014 7.11941149 17.00081123 +C 5.98996996 6.3209078 16.73112395 +H 4.974212 8.0890517 17.46205807 +H 3.95212213 6.59677309 17.4726392 +H 6.92020973 6.56932581 17.24584981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 586, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47084e-11,'m^2/(molecule*s)'), n=0.646564, Ea=(27.6291,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01942, dn = +|- 0.00247746, dEa = +|- 0.015603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119651 1.62972342 12.66096337 +Pt 2.83844734 1.63243603 12.57731704 +Pt 5.68779895 1.64508407 12.62105466 +Pt 1.41894883 4.08602898 12.57258959 +Pt 4.25629023 4.08631211 12.58178088 +Pt 7.08808862 4.05575969 12.62240186 +Pt 2.85126198 6.54843168 12.61884322 +Pt 5.64837397 6.55165644 12.6269573 +Pt 8.4975584 6.53915807 12.56652494 +Pt 0.04185322 -0.03295112 15.03351247 +Pt 2.87854232 0.00991967 14.91284703 +Pt 5.66279741 0.00710345 14.89307566 +Pt 1.44857436 2.47047877 14.89385205 +Pt 4.25075475 2.45491946 14.90214227 +Pt 7.0761317 2.51348355 15.15045128 +Pt 2.83618072 4.8849992 14.89078022 +Pt 5.69218368 4.90314658 14.89760187 +Pt 8.52532656 4.93485619 14.90057628 +O 8.01429764 3.49589382 17.7786123 +C 5.97266213 2.38569035 18.08228493 +C 7.22227907 2.50655464 17.24671863 +H 5.38463726 3.30818517 18.02242478 +H 6.25535947 2.23516459 19.13125484 +H 5.35499199 1.55307198 17.74931225 +H 7.84609832 1.39668554 17.1794862 +H 8.80849863 3.59669359 17.21453083 +N 0.02991952 0.16480654 17.09429158 +C -0.56337678 -0.85053058 17.97652206 +H -0.49676349 -0.5108665 19.01653412 +H -1.61011135 -1.00173486 17.70973008 +H -0.04121535 -1.8081282 17.88851178 +H 0.98765098 0.35920903 17.39174414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 587, +label = "O=CC[Pt] + C=C[Pt] <=> C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.06829e-12,'m^2/(molecule*s)'), n=0.967761, Ea=(91.587,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00545, dn = +|- 0.000699726, dEa = +|- 0.00440686 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01357611 1.61253776 12.59290499 +Pt 2.83797202 1.61402836 12.59085275 +Pt 5.67149996 1.62537083 12.57731232 +Pt 1.42923404 4.08380623 12.55756221 +Pt 4.28409317 4.09825542 12.64741948 +Pt 7.06176976 4.09531165 12.62719141 +Pt 2.85396924 6.53931043 12.60912332 +Pt 5.66647114 6.50576669 12.64716856 +Pt 8.49060764 6.53955368 12.5946891 +Pt -0.04032361 0.02884409 15.00274833 +Pt 2.81388733 0.00225594 14.96021653 +Pt 5.65371378 -0.01541965 14.90278711 +Pt 1.42949002 2.47212384 14.89130949 +Pt 4.2431522 2.4318624 14.87604531 +Pt 7.09964612 2.43593437 14.87433721 +Pt 2.81391979 4.89053824 14.90599615 +Pt 5.69321435 4.87622234 15.25919718 +Pt 8.54035285 4.87985104 14.88748673 +O 5.49398551 2.22137946 17.9543993 +C 5.97013296 4.54756051 17.66939196 +C 5.06553193 3.3537094 17.77199351 +H 5.68915658 5.20744645 18.49449988 +H 7.01729102 4.26373122 17.73110093 +H 3.97847538 3.56388829 17.78882941 +C 4.79512851 7.11578617 16.9984836 +C 6.00475181 6.32226165 16.72713212 +H 4.98222723 8.08461915 17.46248057 +H 3.96725553 6.58731455 17.47030029 +H 6.93331761 6.56587625 17.24779563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 588, +label = "[Pt]CCC#[Pt] + COCO[Pt] <=> [Pt]=CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23781e-07,'m^2/(molecule*s)'), n=0.611984, Ea=(82.1833,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01135, dn = +|- 0.00145427, dEa = +|- 0.00915895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +19 X u0 p0 c0 {13,T} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 C u0 p0 c0 {12,S} {19,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} +19 X u0 p0 c0 {14,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01624124 1.66497468 12.58977133 +Pt 2.84420274 1.65907604 12.60552588 +Pt 5.65251891 1.65549928 12.60347852 +Pt 1.42525563 4.10491424 12.60845591 +Pt 4.24756047 4.10428225 12.67385081 +Pt 7.04086684 4.09163841 12.64872455 +Pt 2.82710628 6.5425419 12.58394636 +Pt 5.66221655 6.52106605 12.61093034 +Pt 8.48581179 6.54165844 12.57672408 +Pt 0.01463193 0.03232286 14.8592894 +Pt 2.83376066 0.03194789 14.90028004 +Pt 5.63616978 -0.00898679 14.8757486 +Pt 1.4086003 2.44360207 14.91894171 +Pt 4.19507695 2.42069371 15.0558709 +Pt 7.14529608 2.38681128 15.04331337 +Pt 2.75915572 4.91496668 14.95314063 +Pt 5.68972584 4.98982695 15.18597688 +Pt 8.47555372 4.91725459 14.89403317 +C 5.7297012 3.57681322 17.57623624 +C 5.56666991 5.04688547 17.22594988 +C 5.69092483 3.09387581 16.14699441 +H 4.91766506 3.15475307 18.1821071 +H 6.68162453 3.33371029 18.06738285 +H 6.18984295 5.76887552 17.75685261 +H 4.04290982 5.30279202 17.28770069 +O 2.63760244 5.19511688 19.41578841 +O 2.95701847 5.38443307 17.17540174 +C 2.23006795 4.68067701 18.16183308 +C 1.89878454 4.64109387 20.5071902 +H 1.16233797 4.87204873 17.97278497 +H 2.42190387 3.59538171 18.10598496 +H 2.32445469 5.06313899 21.41493732 +H 1.98628338 3.54744072 20.53994876 +H 0.83700068 4.9116474 20.44410962 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 589, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34597e-11,'m^2/(molecule*s)'), n=1.26674, Ea=(177.529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03999, dn = +|- 0.00505234, dEa = +|- 0.0318195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00533589 1.60909708 12.65864692 +Pt 2.81672632 1.652384 12.58387409 +Pt 5.65127294 1.6506364 12.58117364 +Pt 1.40589557 4.10071686 12.5852595 +Pt 4.23226408 4.10730494 12.57721804 +Pt 7.07642439 4.1037165 12.56534318 +Pt 2.84794616 6.56956229 12.64295034 +Pt 5.62564218 6.57533241 12.63958555 +Pt 8.48924188 6.55517724 12.57620126 +Pt -0.02889956 0.07314297 15.34858189 +Pt 2.82807219 0.04629257 14.88784662 +Pt 5.61615398 0.03169371 14.88571773 +Pt 1.41206336 2.51655414 14.91023548 +Pt 4.21927022 2.49732847 14.90419251 +Pt 7.05009338 2.52503719 14.86814509 +Pt 2.80276914 4.93964903 14.9095773 +Pt 5.6527303 4.92123196 14.85758261 +Pt 8.47312939 4.94801644 14.9154455 +O 3.87561026 6.93411539 19.85679846 +C 4.24145525 6.03384863 18.81777534 +C 4.94446863 6.62355831 17.6055486 +H 3.32902857 5.51517696 18.52391452 +H 4.94820916 5.27716731 19.20324036 +H 5.77580404 7.28900636 17.82689004 +H 5.27929431 5.78031777 16.99266354 +H 4.66064542 7.42070742 20.14476169 +O -1.86611099 0.33901198 17.53665371 +O -0.14359326 1.8130944 17.72532054 +C -0.6058351 0.80516813 17.21769673 +H -2.19836921 0.9124825 18.25338916 +""", +metal = "Pt", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..9c6e207183 --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,13093 @@ +vacantX +1 X u0 p0 c0 + +CC(=O)C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(=O)OO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCCON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +COC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +COON +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CNC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +C=C(C)C(=C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +CC(C)=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NC=C=C +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C(O)CC=O +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=CC=CC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +1Ou0p2c0{3,S}{4,S}2Ou0p2c0{3,D}3Nu0p1c0{1,S}{2,D}{5,vdW}4Hu0p0c0{1,S}5Xu0p0c0{3,vdW} +1 X u0 p0 c0 {4,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,vdW} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +CCC(C)O +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} + +C=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CNNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(O)C(C)=O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +O=CNN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +O=NNN=NC +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +CCC=C=N +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CN=NC(C)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +OCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CCCC=N +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +OON=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} + +CONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=CC(=C)O +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CC(=C)CN +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +N=C=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} + +N=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +CC(O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CN +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {4,D} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +NCC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=CCOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)C(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +OC(=C)C=N +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +N=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +N=C=C=N +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +CCCN +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +ONOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=CCC=CC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C=C=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC#N +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)OCO +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C=C(O)OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=NC=C=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +CN=CN +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +N=NN=N +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,D} {5,S} +4 N u0 p1 c0 {2,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +NC=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +NON=N +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +1Ou0p2c0{3,D}{6,vdW}2Nu0p1c0{3,S}{4,S}{5,S}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +C=C=COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CCC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CC=CCO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=C=CCO +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +O=CCCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CC=COC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CN=NC=C=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=C=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +ONO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(O)=C=O +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCCCC +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CC(N=C)O +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C(C)CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(ON)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +CC(=O)ON +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +OCN=C +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +C=CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CC(=O)C=N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +ONNN=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCCNO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCC(=O)N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)OC=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} + +NNC(C)C +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +CN=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +N=NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +OONN=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +OCCC=N +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CCOOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +NCN=C +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)OC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NC=N +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +C=C=C=C=C=C +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CCOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N=C=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CC(N=O)C +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +CCC(=O)CO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CC(=C)NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCCO +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CNC +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +[O-]N=[NH+]CO +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C=CC=C=C +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=NNC=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=C(O)C=CC +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=C +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCCC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]OC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +C#CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +OON=N +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +COC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +COCOOCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +COCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NNN=N +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C=NN=N +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CN=NC +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CNNO +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C=CCO +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +NCC=C=C +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +CN=NN=C +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +N=CC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +O=NNNN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=C(O[Pt])O[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CNC(O)C +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CCCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +CNN=NC +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OC(=O)N=C +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(NN)O +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +C=CCCCC +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +NOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} + +O=NN=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} + +NONN=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CC(O)N +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +NNNN=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COCONC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} + +CN=NCC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +O=NOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} + +C=C=C=C +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +OC=N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCC=CCC +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +CCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CON=NC +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} + +COCOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=COC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CCC(=O)C=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +NOCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} + +CC=CC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CC(C)=CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +ONN=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +CCOC#N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC(C)OC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CNC#N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NCOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NCCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC(O)O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +N=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} + +C=CCC(=C)C +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C(C)OCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CC(NN=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +C=C(O)O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CNC(=O)C +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(C)=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +NOC=C=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCOCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CN=NON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC=CN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CC(=O)OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C=C(C)C(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCOOCC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +NCC(C)C +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} + +NNC(=O)O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CN=NOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O=CON=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} + +C=COOCC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CC(C)OC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CNNN +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +ON=CC=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CCC=N +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +O=C=C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} + +CCOCOC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=NC(=C)C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=COCCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C=CO +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +ONN=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CC=CC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CCCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CCOCCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +CNCCO +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NC=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CCC(=O)C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +OCCOCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} + +ONC(=C)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +NOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +CC([NH+]=N[O-])C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +O=NNOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +C=CCC(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CNC(=C)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +COCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)O +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CC(O)C=O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +OCOC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC(O)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CCC(=O)C(=O)O +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +NNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NC=CC=C +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +O=C=CO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CCOOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +OCON=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +O=NC(=O)C +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[Pt]=CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +O=CCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +O=NN[NH+]=N[O-] +1 O u0 p3 c-1 {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p0 c+1 {3,S} {6,D} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 N u0 p1 c0 {1,S} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CC(N=N)O +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +O=NNOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} + +CN=NC(=C)O +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CCC=C(C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} + +O=CC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +N=C=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +[O-]N=[NH+]OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} + +NONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +COCOOC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {8,S} +4 O u0 p2 c0 {8,S} {14,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} + +CC(=C)C#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC=COCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NC=CN +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N=N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} + +CCCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +CC=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +NCC=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +OCCN=N +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +N=CC#N +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +NN=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +1Nu0p1c0{2,T}{3,vdW}2Nu0p1c0{1,T}3Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 N u0 p1 c0 {2,T} + +CC=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +COCOCC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +CN=NCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +N=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CN=NC(=O)C +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=C(C)C(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +CNCO +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +ON=C=N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +C=CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=C=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CCOCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +OC(=C)N=O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +NC=C=C=C +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=C=C=C=C +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC=CC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +[O-]N=[NH+]C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +OOC=N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +ONC(C)C +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +CC(C)=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CCCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CNN=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +N=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +CCON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)C(C)C +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C=CO +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +O=COOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +NNOCO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +NC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OCCO +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +CC(C)CO +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NNCC=C +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +COCOON +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C=COC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +OCONN=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CC(C)C(C)O +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +NC=C(C)C +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +C=C=C(C)C +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=C(O)OC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} + +CCCN=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +NOCC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CC=C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +OC(=O)ON=N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +OC(=O)C#N +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} + +CN=NOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +CN=C=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +ONC=C=C +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +OC(=C)N=N +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +C=C=C=CO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CCCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CNCN +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CN=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C=CC(=C)O +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CC=C(C)O +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CC(=O)C(C)C +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +ON=C=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} + +CN=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C=C=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +OC=CO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +OCCN=O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=NC=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=C=COCOC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +NOC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +OONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=CCC(C)O +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=C(C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=CC=CO +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NN +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C=CC=CC +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC(=C)NN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]C#N +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +NN=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=CCCO +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CC=COC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +NOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} + +C=C(C)OO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=COOC=O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +CCCC(C)C +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} + +C=NOC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CC=CC=N +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CN=NN +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=COC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} + +NCC#N +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +C=CC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCNN +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NNOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +C=C=COC=C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +NNC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)CC +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=NC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CNOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +O=COC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CCC(=O)NN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} + +C=C(C)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +COOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +ONC=O +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=C(C)CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +CCN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +ONCC=C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +ON=C(C)C +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +OCC#N +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +O=C=CC#N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} + +1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +COCOC(C)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {4,S} {17,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N=C=N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CCC(=O)N=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(=O)OC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +CC(C)=C(C)C +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +COCON=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} + +CCC=NC +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CC(C)CCO +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +C=C=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC=CNN +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} + +OC(=C)NN=O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +NN=CC=C +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +CN=C(C)C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(N)C +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +CC(=NN)O +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +COCOOCOC +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +CCOC(C)=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCNO +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +C=CCOC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCC(=O)NO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +O=CC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} + +CN=C +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=COC(C)O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +NNC=N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=NC=N +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CN=NC=C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CN=NO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +NCCCO +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +C=CCCO +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CC=CC=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +NN=C=N +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CC(C#N)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CN=NN=NC +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CCC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=CC=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +O=C=COO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCOC(C)C +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +C=C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +ONOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} + +O=NC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +[O-]N=[NH+]CCO +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C(=C)C +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +O=CC#N +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} + +CC(=C)NO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +[O-]N=[NH+]NO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=C(O)CO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +CNCC=C +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCCN=NC +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +[O-]N=[NH+]C(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OCC +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +ON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +O=COOC(=O)O +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} + +CCC(=O)NN=O +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCC(=O)C(C)C +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C=C=CCCO +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +CC=CNO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +O=C(O)OCO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +COOC(=O)O +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +C=C(O)OC +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +OCCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C=COCC +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +N=C=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +CCC(=O)N=N +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} + +ON=C=C=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CCOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +O=C(O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +O=CCOC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} + +COCOC=C=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +ONC=N +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCCNC +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +C=C=C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CONC +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=NNC(=O)O +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +O=C=CCCO +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +CCN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +NN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +NCN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCC(=O)OO +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +OCONO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +NNNN +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[O-]N=[NH+]O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +C=CC=CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=C(O)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +CNO +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CCCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C=C=C=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CC(N=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CN=N[NH+]=N[O-] +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +ON=NO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +[O-]N=[NH+]N=O +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} + +CC(=C=N)O +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +[O-]N=[NH+]CC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +C=C=CC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +[O-]N=[NH+]OO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {3,S} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +C#CO +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +COCON +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +N=C=C(C)C +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +OC#N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} + +N#CC#N +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} + +C=C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CCON=NC +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC=CN +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + 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c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +NC=C=N +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CC=COO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CCC=CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CCCCO +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +NN=NO +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CC(=O)CN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCON=NC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CC(N=C)C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCCC(C)=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CCC(=O)C#N +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,T} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=CCCC=C +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +COC(C)C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C=COC=N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CNC=N +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +CCOC=N +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +COOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CCCOC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +OCN=O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C=CC=CC=C +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +COCOO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +CC(=C)ON +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +[O-]N=[NH+]ON +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +OON=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +O=NC=C=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} + +CN=NC(O)C +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +C=C=CC(C)O +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C=CCOC=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +[O-]N=[NH+]N=N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +O=C=C=CC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC(=C)C +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC(CN)O +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +C=C(C)OC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CNN +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +[O-]N=[NH+]N +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CCOC=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +NNC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=N +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +NC=C +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CCC(=O)ON +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +NCN=N +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCOON +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NNNO +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CCON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=C=C=C(C)O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)OCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +C=NC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CCC +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CNC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CCOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +OCN=N +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} + +CCC#N +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC(=O)CO +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CCCCN +1 N u0 p1 c0 {4,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} + +NN=NN +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C(N=N)C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +COCN +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=COC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCCOCOC +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +COCOC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +C=CC(=O)O +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +C=C=CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)CCO +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +CC=CON +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +NC=C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C=C(O)C(=C)O +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +OCCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=CC=CO +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +CCC(=O)CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +CCC=CO +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +OCOC=N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C=C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NON=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +O=C=CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NNC(=C)O +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +ONN=C +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C=NC(=C)O +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C=COCCC +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +ON=CC=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} + +CC(=C)N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +NCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +O=C=COC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C(O)C=O +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} + +CN=NC(=O)CC +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +CC(O)C(C)O +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +C=C(C)O +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CNC(=C)C +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C=N +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CC=CC(=O)O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=C=C=N +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +CNC=C=C +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +ONNO +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +COCONN +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC(=N)C +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +COCOC(C)=O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CC(C)O +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C=C(O)C(=O)CC +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} + +OCCNN=O +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +OO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} + +COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +N=CC(C)C +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +OC(=O)OC#N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} + +CC(C)CC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CCCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CN=NCN +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} + +CC(O)C(=O)O +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCCC=C +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NOC=C=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=CCC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OC(=C)C#N +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +OC(=O)N=N +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +COCOC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCONN=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +C=CCC(=C)O +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +CNC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CC=CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +CC(NN=O)C +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CN=NN=N +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} + +CNOCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCOOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +OCCCCO +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} + +ONC(=O)O +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +C=CC(C)O +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C=C(C)C(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +N#N +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NCCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + +CC=CO +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +N=CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} + +NCN +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CN=NOC=C +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C=CC=C=N +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +NNN=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=NN=C +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=NNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} + +COCONN=O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +C=COOCO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} + +CC=N +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CN=NCC=O +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC(O)C=C=O +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O=CCN=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C=C=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=CCOCC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +COCONO +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +CNC(C)C +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} + +CC=COC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +CC=C=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C=CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CCCOCC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +CC(=O)C(C)=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=C(C)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +OC=C=N +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CC=CC(C)C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +O=COC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} + +O=CO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +NCOC=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +CC(=O)C#N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +NOON +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +N=CCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +CC(=C)N=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NC#N +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NCO +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CNNC +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(O)CC=O +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +OCCC#N +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC=CN +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} + +O=C(O)C(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C=CC=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC(=O)OCOC +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CCCC(=O)CC +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +CC(=O)C(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CN=NN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +1Nu0p1c0{2,T}{4,vdW}2Cu0p0c0{1,T}{3,S}3Hu0p0c0{2,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +NCCN +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} + +CC(C=N)O +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +NCC=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C=COO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CC=CN=C +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CCCCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +[O-]N=[NH2+] +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CCCCCO +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +OCOOCO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +COC=N +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CC(O)=CO +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)CC +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} + +CCOC(=O)CC +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CN=NCO +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C=CCCCO +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=CC=O +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +[O-]N=[NH+]CC=O +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +NOCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(C)C(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +O=NC#N +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} + +C=COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} + +C=C=C(C)O +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CN=NNN +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} + +C=C=C=CC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +O=C=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} + +O=C(O)OOCO +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +ONC=C=O +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=N +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} + +C=C=C=C=N +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +C=COOCOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CC(=O)C(C)O +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +CN=CC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=CC#N +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +ON=C=C +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +NNN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +O=COCCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CC=NO +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NNCCO +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} + +NC(=C)O +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC=C(C)C +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +NCNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNON +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +NN=C +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C=C=CC(C)=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +OCCN=C +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=CC=N +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +NCC=N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C=C(O)C(C)O +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +OCC=N +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CC(=O)N=C +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C=CC +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CCC=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} + +CCON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C=CON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CCOOC=O +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=C=CC(=O)O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +[O-]N=[NH+]C=C=O +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + +CC(C)OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +N(C#N)N=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} + +C=COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +COCOCN +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} + +ONCO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +C=C=CC=N +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +N=NOC=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} + +CC(C)C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +NOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +OCON=N +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C=COC(=C)C +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +COCOOC=O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +NNCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(O)CO +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} + +C=NC#N +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +[O-]N=[NH+]C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +NNC#N +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +NNOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(=O)C=C=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +CNOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +O=COC#N +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} + +1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=CC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +O=CCO +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +O=C(O)OOC(=O)O +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CC(O)=CC=O +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=NN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=O)O +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CNCC +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} + +NNO +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C=COC(=O)CC +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +CN=NNO +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} + +C=CCC(=O)CC +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +NC=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C=CCN=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +O=CCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CN=C=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C=O +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} + +OC(=O)ON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} + +O=C=C=C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} + +CCCN=C +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +NCNN=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +ONC(O)C +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +OCON=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} + +COCOOC +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +[O-]N=[NH+]C=CC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +NC=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +CC(=CN)O +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} + +CC(O)OC(=O)O +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} + +COCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} + +CCN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +O=NC(=O)O +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} + +C=C(O)C=C=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +CN=NC(=C)C +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C=CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CCC=C(C)O +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +O=C=CC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CC(N=N)C +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +O=O +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CC=COCC +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +CN=NOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} + +CNN=N +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} + +CCON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} + +ONC#N +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +[O-]N=[NH+]OC=C +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} + +NOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=C=C=O +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +CNOC(=O)O +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +[O-]N=[NH+]OCO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +C=C=CCC=C +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CNCC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +O=CCC=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C(O)OO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C=NCC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCC=NN +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +COCON=C +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C=COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +ON=C=C=O +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} + +CCC(=O)OC(=O)O +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,S} {14,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {3,D} {5,S} +8 C u0 p0 c0 {1,S} {2,S} {4,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +O=C(O)OO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CC=CCC=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +NCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +O=NNC(=O)C +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +OCCOO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CONO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +NN=C=C=C +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +CC(=C)C=N +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C=COOC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CC(C)=C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +CCN=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[O-]N=[NH+]OCOC +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} + +CN=N[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=C=C=CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)NN +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCCNO +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} + +NN=CO +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +CN=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +ON=CO +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CCC(=O)NC +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +C=COC(C)C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCONC +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} + +OCNN=O +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C=CCOO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +O=C=COCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +N=CC=N +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} + +CCCC=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +COC +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +OCOCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +NNCN +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CN=NC +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C=CCCC +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CN=NC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +CCOC(C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(C#N)C +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C=C=CC(=O)CC +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +[O-]N=[NH+]CCC +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +[O-]N=[NH+]C(=C)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C=C=CCC +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +COCC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +[O-]N=[NH+]NC +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +O=C=CCO +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CON=N +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C=C=COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +ONOC=C +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +CC(=O)N +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OOC#N +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +ONCC=O +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +COC(C)=O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +CONN +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O=C=CC=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CCCNN +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +NN=CN +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CC(=O)NO +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C=C(C)CCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +ONC=C +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CCC(=O)N=C +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +NN=C(C)C +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} + +CC(C)=C(C)O +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} + +COCOC(C)C +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C=CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CCC(=O)C=C=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +CC(O)=C(C)O +1 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O=COCO +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +NOCCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} + +CCC=NO +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O=CCNN=O +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} + +NOC(=C)O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +NN=CC=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +ON=C +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CCOC=C=O +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CNC=CC +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +O=CCOO +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} + +CN=C(O)C +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +O=NNN=O +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} + +CCNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +CON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C=CC=C(C)C +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C=CNN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CC(C)OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +C=COOC=C +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +O=CC=CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u0 p0 c0 {2,D} {4,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +OC(=O)C=N +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +NN=C=C +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} + +CC=CC=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 C u0 p0 c0 {4,D} {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +NNCO +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +C=C(C)OC +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CN=NC=N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} + +COC(=O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C=COC=CC +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCCC(C)O +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} + +C=C(C)CO +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +NNC=C +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CNOC=C +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C=NC=C +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +N=NC#N +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +C=C=COC=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CN=N +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C=C(C)OCC +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +N=CC=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CC(=O)OC(=O)O +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} + +ON=C(O)C +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +CCN +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..426f5d311a --- /dev/null +++ b/input/kinetics/libraries/Incite_Pt111_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,52372 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_foundation_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For the reactions that model succeeded on for Pt111 we +reoptimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +entry( +index = 0, +label = "O=CC[Pt] + N=[Pt] <=> N[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54826e-13,'m^2/(molecule*s)'), n=1.73269, Ea=(127.459,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04335, dn = +|- 0.00546735, dEa = +|- 0.0344332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00313559 1.65486098 12.57712787 +Pt 2.83064523 1.64510503 12.59431407 +Pt 5.65935962 1.65696044 12.58273456 +Pt 1.41859471 4.148739 12.55811049 +Pt 4.26191111 4.12895627 12.64019562 +Pt 7.06492823 4.12978412 12.63030437 +Pt 2.8578533 6.59673363 12.6757442 +Pt 5.66522329 6.53694142 12.65054805 +Pt 8.45725176 6.59641294 12.68167168 +Pt -0.04793288 0.00203753 14.99487826 +Pt 2.87103072 -0.01630507 15.07644785 +Pt 5.6563556 0.03745707 14.96674115 +Pt 1.42418214 2.57793553 14.84353839 +Pt 4.234197 2.45973318 14.90158044 +Pt 7.0922355 2.46061883 14.88038749 +Pt 2.81275361 4.92546309 14.95759772 +Pt 5.66804583 4.81273782 15.14266527 +Pt 8.53575091 4.92554459 14.94826973 +O 4.05378008 5.59580525 18.59209783 +C 5.84658237 4.59840066 17.23693363 +C 5.0150653 5.63547585 17.88225376 +H 6.90015977 4.78852833 17.4526438 +H 5.53415645 3.60478689 17.56950916 +H 5.421332 6.77689763 17.37781551 +N 1.37283912 0.32109841 16.43711892 +H 1.34508075 1.20751968 16.96243469 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 1, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.74082e-14,'m^2/(molecule*s)'), n=1.42128, Ea=(288.186,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06191, dn = +|- 0.0077392, dEa = +|- 0.0487413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03011475 1.615491 12.7096893 +Pt 2.81576212 1.6526983 12.56299437 +Pt 5.6731643 1.64849433 12.64005356 +Pt 1.39143447 4.10350989 12.62176796 +Pt 4.22347987 4.10412033 12.58920804 +Pt 7.09217558 4.0786724 12.58512329 +Pt 2.8464949 6.56270807 12.67407877 +Pt 5.62570875 6.56826757 12.64214834 +Pt 8.49978994 6.53618654 12.60764081 +Pt 0.00183973 -0.00154582 15.281958 +Pt 2.84229961 0.05857835 14.88473265 +Pt 5.63461495 0.02000625 14.94738916 +Pt 1.44011083 2.46352002 14.93884046 +Pt 4.19786391 2.45349794 14.92759163 +Pt 7.07635197 2.45215974 15.12676372 +Pt 2.79250445 4.9106982 14.94848443 +Pt 5.6354379 4.884115 14.87010835 +Pt 8.504185 4.94432869 15.10296716 +C 6.81180335 4.28851588 17.61447352 +C 5.59359624 5.92541119 17.87762911 +C 7.00289582 4.18070695 16.18972121 +H 6.17984628 3.53521669 18.08080085 +H 7.6677136 4.59743881 18.21196428 +H 6.35748009 6.41848532 17.29102347 +H 4.85541885 5.25058788 17.47628117 +H 5.62091689 6.05763316 18.95543339 +C -1.09672106 -0.20134514 18.14071537 +C 0.12609916 0.01267314 17.28230254 +H -1.80035318 0.62210624 17.96730804 +H -1.62160801 -1.12965203 17.90701709 +H -0.83058058 -0.1984538 19.20462644 +H 0.75810706 0.83406775 17.62791305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 2, +label = "C[Pt] + N=C=[Pt] <=> C=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28704e-13,'m^2/(molecule*s)'), n=1.26062, Ea=(168.981,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04205, dn = +|- 0.00530652, dEa = +|- 0.0334203 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {8,S} +7 *1 C u0 p0 c0 {6,D} {9,D} +8 H u0 p0 c0 {6,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01767101 1.59526682 12.6167867 +Pt 2.84154659 1.61932634 12.57186861 +Pt 5.67636734 1.61534238 12.58804984 +Pt 1.42390972 4.07191764 12.56642009 +Pt 4.27589019 4.07832666 12.63775617 +Pt 7.0564313 4.08960349 12.65235784 +Pt 2.86693694 6.53179438 12.64585094 +Pt 5.65633518 6.50286363 12.67400005 +Pt 8.51409035 6.5220881 12.57650058 +Pt -0.00751866 0.00352621 15.12960687 +Pt 2.8789323 -0.01211996 14.88370691 +Pt 5.66611246 -0.03433333 14.93071156 +Pt 1.45819694 2.43939767 14.9127708 +Pt 4.2619544 2.40009354 14.90998531 +Pt 7.11813006 2.41450907 14.89658855 +Pt 2.8294895 4.85129339 14.90680232 +Pt 5.70364189 4.8841291 15.14722383 +Pt 8.55318877 4.87410949 14.91564411 +C 5.66181774 4.90729562 17.06058397 +H 6.53242724 5.23958928 17.62785727 +H 4.91023345 4.34032942 17.61174841 +H 4.84760701 6.34759078 17.3877428 +N -0.42873073 0.76513531 17.9607598 +C 0.02092325 -0.023242 17.10393833 +H -0.2847102 0.54801 18.94691404 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 3, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03572e-08,'m^2/(molecule*s)'), n=0.517923, Ea=(201.134,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01876, dn = +|- 0.00239489, dEa = +|- 0.0150829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05257517 1.67959072 12.67613902 +Pt 2.78856523 1.66240816 12.60471465 +Pt 5.63672095 1.6399411 12.5943844 +Pt 1.38695335 4.07993915 12.6327456 +Pt 4.22556923 4.1235478 12.64806141 +Pt 7.00871945 4.08936542 12.65827548 +Pt 2.7939936 6.51089501 12.61026262 +Pt 5.60556695 6.5154795 12.62919932 +Pt 8.45060395 6.53339394 12.5517572 +Pt -0.10871814 0.03456268 14.90700403 +Pt 2.75349346 -0.00451001 14.84130399 +Pt 5.57727732 -0.04030164 14.87561942 +Pt 1.18620398 2.40391263 15.1241882 +Pt 4.18890359 2.37857855 14.84632513 +Pt 6.96707081 2.42361668 15.11657334 +Pt 2.75202492 5.00906576 15.07820874 +Pt 5.59722278 5.04138711 15.31093005 +Pt 8.41100484 4.93370502 14.86649671 +C 6.25019828 3.91972374 17.74513346 +C 5.86770892 5.35592247 17.39593864 +C 5.72676792 3.29378144 16.43611551 +H 5.77123608 3.52842409 18.64931236 +H 7.33120258 3.78734099 17.83047778 +H 4.90650863 5.67568771 17.79353461 +H 6.64581841 6.1009417 17.54844993 +O 3.20110346 3.11343346 17.3073376 +N 2.75160625 3.24807486 16.06735467 +H 4.41703329 3.03931463 16.99571408 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 4, +label = "O=CC[Pt] + CO[Pt] <=> 1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54419e-19,'m^2/(molecule*s)'), n=2.71343, Ea=(26.2269,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05288, dn = +|- 0.00663863, dEa = +|- 0.0418099 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {12,S} {13,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02097421 1.63887095 12.55457301 +Pt 2.80015269 1.61565916 12.57014898 +Pt 5.64952155 1.59490645 12.61302239 +Pt 1.416919 4.09509935 12.65446995 +Pt 4.2089179 4.0900202 12.62996966 +Pt 7.02276819 4.09887882 12.62489625 +Pt 2.78509362 6.51514626 12.66209228 +Pt 5.63827973 6.50468263 12.60079044 +Pt 8.48491918 6.53589575 12.65086525 +Pt -0.0354938 0.01869838 14.85289871 +Pt 2.76047997 -0.02400223 14.91226531 +Pt 5.61305281 -0.01599233 15.09283429 +Pt 1.35367847 2.40296636 14.9173915 +Pt 4.20556115 2.3792658 14.85056795 +Pt 7.0515226 2.43166268 14.90410219 +Pt 2.79660864 4.84156722 15.11029955 +Pt 5.62778706 4.87764865 15.0910986 +Pt 8.42111061 4.84392339 14.92643818 +O 3.1991204 3.60048727 17.94724564 +C 5.06685368 4.94066835 17.10230463 +C 3.69260442 4.38511549 17.19030346 +H 5.06324762 5.99386727 17.3948878 +H 5.75023175 4.35398181 17.7202545 +H 2.62774479 5.32778473 16.65952949 +O 9.79414151 7.11605397 17.106213 +C 10.16756695 8.17536177 17.97171359 +H 11.20761869 8.49976291 17.8182865 +H 9.50421427 9.04277195 17.87802264 +H 10.07523774 7.77815712 18.99128736 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 5, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> [Pt]CCC#[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94236e-07,'m^2/(molecule*s)'), n=0.482079, Ea=(106.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.00150517, dEa = +|- 0.00947952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01731982 1.68294704 12.68266603 +Pt 2.80503425 1.66850426 12.58163188 +Pt 5.69109065 1.64916576 12.62190993 +Pt 1.47677293 4.07695972 12.74807795 +Pt 4.24664357 4.1264335 12.58958131 +Pt 7.10783275 4.12730209 12.60923164 +Pt 2.88544663 6.53513808 12.7329553 +Pt 5.64861687 6.577679 12.60664717 +Pt 8.54546506 6.55417326 12.55747681 +Pt -0.03257358 0.12096211 15.13038904 +Pt 2.9006407 0.03823371 14.82904173 +Pt 5.69259742 0.01797319 14.95614104 +Pt 1.30359781 2.52365625 15.23140967 +Pt 4.19773866 2.45883611 14.86457026 +Pt 7.00097156 2.63540009 15.03798988 +Pt 2.88739635 4.91590987 15.37544183 +Pt 5.67722515 5.05433803 14.96789718 +Pt 8.59951904 5.03308704 14.92868672 +C 5.20732499 3.50055681 17.42033928 +C 6.65127134 3.28401757 16.89294834 +C 4.47301359 3.94620527 16.15909561 +H 4.76707568 2.58531299 17.83198075 +H 5.19344323 4.27216514 18.20019455 +H 7.35920029 4.00978301 17.29903647 +O -0.1882762 1.01497893 18.96635305 +C -0.20080404 1.43621235 17.84468767 +C 0.746442 1.20232992 16.72416867 +H -1.15903302 2.18580174 17.52755879 +H 1.61814907 0.72675073 17.18701506 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 6, +label = "CC[Pt] + C=CC#[Pt] <=> CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.29381e-19,'m^2/(molecule*s)'), n=2.54233, Ea=(253.947,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01364, dn = +|- 0.00174542, dEa = +|- 0.0109926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04983711 1.61849954 12.6493287 +Pt 2.78131512 1.66003806 12.56910565 +Pt 5.61152374 1.65772499 12.58325214 +Pt 1.36794624 4.10414387 12.56897213 +Pt 4.21532213 4.12905034 12.6520132 +Pt 7.01134016 4.1198735 12.62611236 +Pt 2.80792093 6.58134272 12.67515821 +Pt 5.59498823 6.54577615 12.66111917 +Pt 8.45316496 6.55306853 12.57135477 +Pt -0.16436649 0.02054083 15.12808852 +Pt 2.75452172 0.04779743 14.86445509 +Pt 5.50553078 0.04502191 14.92713587 +Pt 1.30816036 2.52443521 14.91660525 +Pt 4.11474193 2.47861523 14.91184724 +Pt 6.95325195 2.51035206 14.898555 +Pt 2.66995167 4.9068499 14.93607185 +Pt 5.57440569 4.89251209 15.13638794 +Pt 8.39732897 4.9478335 14.9282388 +C 4.73407416 4.30727805 18.0679545 +C 5.61630046 5.10915596 17.13979027 +H 3.68157295 4.34127178 17.77756701 +H 4.83348234 4.66660696 19.10050512 +H 5.04274547 3.25772904 18.04743998 +H 6.6322523 5.26743619 17.5200144 +H 5.1959767 6.28764441 17.18435072 +C -0.30436988 0.41694415 18.24297442 +C -1.4988296 1.01472402 18.48743583 +C 0.10904031 0.0001037 16.95252171 +H 0.38625602 0.23689245 19.06523811 +H -2.22401455 1.15718223 17.69597084 +H -1.75165457 1.34429058 19.48852276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 7, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.82083e-12,'m^2/(molecule*s)'), n=0.7682, Ea=(123.967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02669, dn = +|- 0.0033941, dEa = +|- 0.021376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00826284 1.64756334 12.65831136 +Pt 2.82446188 1.67576596 12.57422064 +Pt 5.65737674 1.69084659 12.57181892 +Pt 1.44412129 4.13234621 12.65507417 +Pt 4.24772437 4.15019415 12.64501991 +Pt 7.05297627 4.13768721 12.62389375 +Pt 2.82003954 6.58263243 12.57450492 +Pt 5.6364154 6.56241282 12.65786105 +Pt 8.47004713 6.57060743 12.57000452 +Pt -0.08371022 0.14884153 14.98371962 +Pt 2.78296183 0.10756217 14.89851634 +Pt 5.54687555 0.13715315 14.85336524 +Pt 1.38914572 2.53166537 14.96782871 +Pt 4.19548134 2.55245116 14.8961094 +Pt 7.06475089 2.52209439 14.94715346 +Pt 2.71654582 4.99807248 14.96983696 +Pt 5.81125186 4.90146226 15.08714474 +Pt 8.48921209 4.98980633 14.93449307 +C 6.51150128 5.7060086 18.00035615 +C 5.58307811 4.96297627 17.08648167 +H 6.09730183 5.71053846 19.01721495 +H 6.69477912 6.73754993 17.69122356 +H 7.48447454 5.19472183 18.0565216 +H 5.27817104 3.99395969 17.49482905 +H 4.4462502 5.64594991 16.88520368 +O 3.44532157 6.2300583 16.47991555 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 8, +label = "CC(C)[Pt] + C=C[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83904e-13,'m^2/(molecule*s)'), n=1.26402, Ea=(217.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01118, dn = +|- 0.00143202, dEa = +|- 0.00901884 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 *3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00875475 1.61515215 12.70685645 +Pt 2.84875492 1.63210512 12.58490303 +Pt 5.70712337 1.64910068 12.6286636 +Pt 1.47020876 4.0872045 12.64399306 +Pt 4.25273259 4.0937505 12.61868224 +Pt 7.12394032 4.04259724 12.61502425 +Pt 2.85617391 6.53224696 12.61566963 +Pt 5.66731119 6.55080241 12.60389688 +Pt 8.50951814 6.53698264 12.56397549 +Pt 0.05311873 -0.06262393 15.07870208 +Pt 2.89325115 0.00015355 14.926831 +Pt 5.68436603 0.02197455 14.89339324 +Pt 1.46723698 2.43152795 14.95391467 +Pt 4.26428121 2.44377218 14.90686 +Pt 7.11850846 2.48482252 15.19732311 +Pt 2.86831613 4.90857856 15.11479858 +Pt 5.74915205 4.88762653 14.85793599 +Pt 8.55445366 4.92880109 14.89516132 +C 7.68821041 3.47103051 18.07775821 +C 7.49618186 0.82391863 17.7947613 +C 6.94911094 2.44448912 17.23557877 +H 7.54800773 3.26864381 19.14759987 +H 7.28056785 4.46382686 17.86248365 +H 8.75865703 3.49620213 17.8605781 +H 7.2511048 0.64836368 18.84342272 +H 8.49438692 1.22296804 17.6434246 +H 6.70718079 0.50952527 17.08166021 +H 5.89091017 2.39568988 17.50064561 +C 3.17090395 5.50258424 17.11642293 +C 4.02902746 6.71973278 17.02121836 +H 3.67919965 4.6793623 17.62524921 +H 2.17333566 5.66171715 17.52815858 +H 4.9860601 6.64989532 17.54134349 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 9, +label = "C=C(C)[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.10005e-18,'m^2/(molecule*s)'), n=1.60657, Ea=(70.0751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02389, dn = +|- 0.00304227, dEa = +|- 0.0191601 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00011383 1.60341414 12.64175152 +Pt 2.81102829 1.67642617 12.5560935 +Pt 5.64803462 1.63690174 12.57753546 +Pt 1.36553476 4.12536109 12.65234736 +Pt 4.2533786 4.12752857 12.64650004 +Pt 7.06724453 4.10082385 12.62578992 +Pt 2.85263264 6.56510421 12.6785832 +Pt 5.64162365 6.53671175 12.6423022 +Pt 8.49898771 6.52783102 12.6004761 +Pt 0.04006361 -0.02680722 15.21078179 +Pt 2.84609555 0.07632777 14.8176845 +Pt 5.63575805 0.02176977 14.94404583 +Pt 1.38350809 2.49721012 14.92763334 +Pt 4.2040684 2.46372472 14.89480071 +Pt 7.05802788 2.42175425 14.87368483 +Pt 2.75525116 4.91386296 14.95138658 +Pt 5.62253655 4.8716568 15.08711692 +Pt 8.41105792 4.94565143 15.18280205 +C 5.45734584 4.10582823 18.05829821 +C 7.58668839 5.21196089 17.12048457 +C 6.10801907 5.00775467 17.03199614 +H 5.87862534 3.09867869 17.95202286 +H 4.37846764 4.03174077 17.92326898 +H 5.67556545 4.46138112 19.07319267 +H 8.06189419 4.45819193 17.75887219 +H 7.88836138 6.21797064 17.42444764 +C -0.66239805 -0.32397135 18.12000224 +C 0.43024529 -0.09359693 17.17694472 +C -0.86442414 0.46362158 19.19477173 +H -1.36066716 -1.12663556 17.89800415 +H 1.16419291 0.64677583 17.51045505 +H 1.21555847 -1.17811185 17.21442901 +H -1.71729064 0.32014319 19.84777398 +H -0.19958324 1.29024411 19.42413145 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 10, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37364e-14,'m^2/(molecule*s)'), n=1.72046, Ea=(171.027,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02099, dn = +|- 0.00267676, dEa = +|- 0.0168582 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00111321 1.61441854 12.66012268 +Pt 2.8134826 1.65150932 12.58264212 +Pt 5.64337375 1.66777472 12.57400214 +Pt 1.43764829 4.10519405 12.65884139 +Pt 4.23575473 4.12633797 12.65644888 +Pt 7.04888918 4.10762176 12.621722 +Pt 2.80808026 6.55638661 12.58536741 +Pt 5.62526781 6.53704306 12.6559492 +Pt 8.45893091 6.54422554 12.57166887 +Pt -0.09954677 0.09306381 15.02503765 +Pt 2.75792642 0.05376027 14.90567418 +Pt 5.52046723 0.09055375 14.8567226 +Pt 1.36489635 2.49152224 14.96892646 +Pt 4.17082746 2.50376564 14.91372918 +Pt 7.04196938 2.46110116 14.94363237 +Pt 2.71088148 4.9569529 15.02451636 +Pt 5.79069471 4.83885562 15.05570966 +Pt 8.47716833 4.94461627 14.94073668 +C 5.65426999 4.92932506 17.04901058 +H 6.36382654 5.58200427 17.56247181 +H 5.47366666 3.98997325 17.5755511 +H 4.47556173 5.59750636 16.99122395 +N 3.46643058 6.18106891 16.49189801 +H 2.79690395 6.56801386 17.16807392 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 11, +label = "CN=[Pt] + C[Pt] <=> C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98756e-14,'m^2/(molecule*s)'), n=1.79681, Ea=(189.357,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0277, dn = +|- 0.00352067, dEa = +|- 0.0221731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00812559 1.6028493 12.60705385 +Pt 2.84649053 1.65815191 12.54931798 +Pt 5.68327638 1.60476951 12.6066462 +Pt 1.39755392 4.09950375 12.68323781 +Pt 4.29755979 4.0970547 12.68274811 +Pt 7.09499107 4.02802005 12.65943802 +Pt 2.84682037 6.50706455 12.59184732 +Pt 5.68055226 6.49688044 12.59111326 +Pt 8.50837023 6.49803135 12.58926179 +Pt 0.04924337 -0.10006199 14.9100625 +Pt 2.86517718 0.03699818 14.82563391 +Pt 5.67627514 -0.09878683 14.91221901 +Pt 1.4669496 2.39682633 14.92136023 +Pt 4.26328169 2.39470455 14.92872826 +Pt 7.11331483 2.25697702 14.99693512 +Pt 2.86092778 4.84177365 14.97504878 +Pt 5.68919292 4.85296663 15.09099508 +Pt 8.52360833 4.8518091 15.08903837 +N 7.11004512 4.85767075 16.60759093 +C 7.11983158 5.79065478 17.74608709 +H 7.99387215 5.58393751 18.37258173 +H 7.1700151 6.82850729 17.40366494 +H 6.20691411 5.65535397 18.33493312 +C 7.11864522 2.2880752 16.99884903 +H 8.03731963 1.97763102 17.50225207 +H 6.21057173 1.95665125 17.5070165 +H 7.10928763 3.6667612 16.99557263 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 12, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.25557e-11,'m^2/(molecule*s)'), n=0.77886, Ea=(160.632,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02086, dn = +|- 0.00265999, dEa = +|- 0.0167526 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01772944 1.59991127 12.65133732 +Pt 2.83376078 1.60116509 12.58765105 +Pt 5.68328611 1.59914287 12.64273705 +Pt 1.40643934 4.0443461 12.56521181 +Pt 4.26358666 4.04366993 12.56553912 +Pt 7.08304717 4.05304672 12.58211381 +Pt 2.83633904 6.50815292 12.60847623 +Pt 5.63265685 6.55087762 12.66362711 +Pt 8.53035012 6.54875818 12.66384601 +Pt 0.02576852 -0.14441456 15.0855921 +Pt 2.84127413 -0.08499636 14.97086113 +Pt 5.67048678 -0.13565071 15.07801803 +Pt 1.42136394 2.34041435 14.91256383 +Pt 4.25213056 2.33795639 14.91261265 +Pt 7.07909744 2.53483687 15.00517799 +Pt 2.83975337 4.72100561 14.84782522 +Pt 5.65884198 4.84666411 14.89845536 +Pt 8.51919777 4.84671901 14.90228279 +C 8.28369267 2.72632415 18.30443748 +C 8.06795605 3.516409 19.60597026 +C 6.98967473 2.60339524 17.49888268 +H 9.03708862 3.23540818 17.69515796 +H 8.69538258 1.73805982 18.53678552 +H 7.6925918 4.52277846 19.39688853 +H 9.00797289 3.614714 20.15613159 +H 7.34669232 3.01915869 20.26057978 +H 6.15145923 2.18365974 18.0749188 +H 6.64439766 3.59545354 17.1952619 +N 7.09901192 0.06078742 16.53719145 +C 7.07374857 -0.81096679 17.71702305 +H 6.18961334 -0.56453597 18.31822364 +H 7.03458262 -1.87613706 17.46010215 +H 7.97283201 -0.62919735 18.31663857 +H 7.0761863 1.44177639 16.83512003 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 13, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.19896e-14,'m^2/(molecule*s)'), n=1.7155, Ea=(184.235,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02472, dn = +|- 0.00314647, dEa = +|- 0.0198164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *4 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0406733 1.65261199 12.61554751 +Pt 2.82007007 1.62005721 12.62181563 +Pt 5.6570434 1.67538872 12.63765993 +Pt 1.42334252 4.10270691 12.56274667 +Pt 4.26471719 4.09114242 12.65308288 +Pt 7.0663087 4.10453276 12.63589643 +Pt 2.83102364 6.5445637 12.56573196 +Pt 5.67782498 6.5286821 12.69697366 +Pt 8.45948081 6.58247017 12.63256042 +Pt -0.02719056 0.03222209 14.92482886 +Pt 2.77535976 -0.01821841 15.17504926 +Pt 5.70954965 0.03432865 14.87635381 +Pt 1.40552507 2.5038802 14.87019717 +Pt 4.20606461 2.48390359 14.99515007 +Pt 7.14814682 2.52382398 15.10398515 +Pt 2.85866897 4.96775991 14.92425271 +Pt 5.71737037 4.88520681 15.17097096 +Pt 8.59421491 4.96468245 14.86988508 +C 5.5024691 2.98844415 17.5406022 +C 6.46912375 3.68677482 16.71203239 +C 4.45415204 2.37755376 16.91765507 +H 5.65747725 2.9335512 18.61933646 +H 7.2859813 4.16198572 17.26118245 +N 1.94340096 -0.08345731 17.9975191 +C 2.78860759 0.3026377 17.06750168 +H 2.03581713 0.24078952 18.95284445 +H 1.13481986 -0.66340151 17.77648059 +H 3.63872203 1.31734325 17.3286527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 14, +label = "CC[Pt] + CC(=O)[Pt] <=> CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.36212e-17,'m^2/(molecule*s)'), n=1.49974, Ea=(156.602,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01057, dn = +|- 0.00135424, dEa = +|- 0.00852898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01878087 1.65231568 12.58724097 +Pt 2.82087179 1.65515115 12.57109473 +Pt 5.65186079 1.65293969 12.5983642 +Pt 1.39844918 4.10892654 12.57609799 +Pt 4.25471377 4.1256591 12.65719368 +Pt 7.03404626 4.12171248 12.67367374 +Pt 2.82097034 6.5633339 12.61136886 +Pt 5.64048913 6.53739663 12.65254218 +Pt 8.48347501 6.55222132 12.59227244 +Pt -0.03353292 0.0482948 14.98298841 +Pt 2.81235532 0.05140398 14.89440795 +Pt 5.63327684 0.03782828 14.94708369 +Pt 1.38147496 2.49137865 14.90174652 +Pt 4.20334074 2.47107009 14.90861812 +Pt 7.06515927 2.46011532 14.94726011 +Pt 2.77486726 4.93735586 14.92578207 +Pt 5.63552341 4.93519313 15.21642168 +Pt 8.48529498 4.94132947 14.94379954 +C 5.02822993 4.00604511 18.09115576 +C 5.70057156 5.00040847 17.18008923 +H 3.98323174 3.83032476 17.82891618 +H 5.09339498 4.3218212 19.13864407 +H 5.55726723 3.04910043 17.99465632 +H 6.63954845 5.40344114 17.57401647 +H 4.95736421 6.1644516 17.40872738 +O -1.0363376 -0.47107582 18.31216109 +C 0.99996836 0.8818828 18.3640364 +C 0.08411465 -0.24399104 17.96334084 +H 1.18961494 0.77624362 19.4387959 +H 1.93728291 0.85526121 17.81223695 +H 0.48939199 1.83092533 18.18670263 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 15, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95803e-14,'m^2/(molecule*s)'), n=1.57014, Ea=(79.1635,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0142, dn = +|- 0.00181678, dEa = +|- 0.011442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01716774 1.60640513 12.64265676 +Pt 2.79546696 1.67305512 12.55779256 +Pt 5.63154639 1.63518372 12.57605581 +Pt 1.35513523 4.12340133 12.65386619 +Pt 4.2350784 4.12865067 12.64384887 +Pt 7.05626359 4.09930148 12.61535306 +Pt 2.83529223 6.56718659 12.67659772 +Pt 5.62777028 6.54041744 12.63517863 +Pt 8.48159645 6.52988815 12.6070243 +Pt -0.00238652 -0.02325498 15.19063293 +Pt 2.82196821 0.07624149 14.82639457 +Pt 5.6109717 0.01707228 14.94923402 +Pt 1.36096253 2.49673483 14.93382521 +Pt 4.18276465 2.45974048 14.89148846 +Pt 7.03602295 2.42626156 14.87252049 +Pt 2.73466191 4.90866419 14.96067331 +Pt 5.61901383 4.85045138 15.05447607 +Pt 8.39516666 4.94586141 15.17951088 +C 5.39591603 4.14458374 18.03409571 +C 7.56383647 5.20620814 17.111604 +C 6.08450353 5.02107512 17.01178939 +H 5.770964 3.11999165 17.92785168 +H 4.31435512 4.12542819 17.89927938 +H 5.63020786 4.48785859 19.04995475 +H 8.02828918 4.43863544 17.74039084 +H 7.87595557 6.2050899 17.42771649 +C 0.00893514 0.21062424 18.3011816 +C 0.34812086 -0.1879302 17.08161111 +H -0.73357389 0.99805906 18.41638559 +H 0.44312783 -0.20774837 19.2030045 +H 1.2510387 -1.16017418 17.16251751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 16, +label = "CC(O)[Pt] + O=C=C=[Pt] <=> CC(O)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.19989e-19,'m^2/(molecule*s)'), n=2.69051, Ea=(213.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02488, dn = +|- 0.00316629, dEa = +|- 0.0199412 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0493358 1.61851759 12.66558527 +Pt 2.80585279 1.62527337 12.57577004 +Pt 5.65345794 1.64356252 12.6432967 +Pt 1.38774628 4.07997648 12.57955029 +Pt 4.22113667 4.07890732 12.5849352 +Pt 7.05588881 4.04211962 12.64200088 +Pt 2.82134662 6.53947082 12.63635209 +Pt 5.62472599 6.53646717 12.61793416 +Pt 8.46929232 6.52693278 12.56757308 +Pt -0.05256729 -0.04053953 15.00630351 +Pt 2.80681212 -0.01059384 14.90688078 +Pt 5.57295095 -0.01400304 14.89828394 +Pt 1.36710722 2.46559325 14.89500803 +Pt 4.17444766 2.44182442 14.92275347 +Pt 7.00358809 2.4782743 15.20431957 +Pt 2.75632769 4.86037815 14.91908646 +Pt 5.61994796 4.86735578 14.90585283 +Pt 8.43912628 4.91389126 14.9259945 +O 7.94949851 3.3328805 17.87109523 +C 5.89037501 2.23168059 18.12579877 +C 7.15392697 2.36999792 17.31427532 +H 5.27357462 3.13109682 18.02119627 +H 6.15272187 2.13176714 19.18513001 +H 5.31471465 1.36020626 17.81461067 +H 7.75175144 1.30288824 17.24292929 +H 8.77468476 3.41596166 17.35485316 +O 0.80749006 -1.09930752 19.01312971 +C 0.4624536 -0.61429941 17.98932625 +C -0.00048665 -0.0071719 16.92725355 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 17, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0176e-13,'m^2/(molecule*s)'), n=1.66722, Ea=(135.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01408, dn = +|- 0.00180161, dEa = +|- 0.0113465 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0513568 1.60346184 12.59682406 +Pt 2.79006918 1.60485492 12.58756659 +Pt 5.61946985 1.60802597 12.6018037 +Pt 1.37735242 4.09157741 12.54930815 +Pt 4.22727202 4.06754205 12.65411151 +Pt 7.01334 4.06240854 12.62721093 +Pt 2.8098997 6.54771939 12.66824589 +Pt 5.60667451 6.49524104 12.64360891 +Pt 8.41519624 6.54335329 12.65671388 +Pt -0.12073723 -0.10599851 15.05686895 +Pt 2.75864584 -0.12162428 15.0126375 +Pt 5.5705911 -0.09835468 14.96377352 +Pt 1.32138842 2.45348714 14.84637469 +Pt 4.13425761 2.31474037 14.93686443 +Pt 6.99192765 2.33152338 14.94905077 +Pt 2.71525823 4.8077938 14.9291981 +Pt 5.53554115 4.66007635 15.12072202 +Pt 8.41773838 4.80501984 14.90293514 +C 4.22371104 4.49783251 18.07352281 +C 6.69272445 4.28603152 17.87892925 +C 5.53258231 4.79180449 17.36106194 +H 3.82439512 3.51970856 17.78811271 +H 3.46159886 5.2455048 17.84107884 +H 4.37943875 4.49905208 19.15818151 +H 6.6898812 3.66118558 18.77284301 +H 7.66583655 4.53477433 17.46969805 +N 1.33846985 -0.01800948 16.4793529 +H 1.3593626 0.83449192 17.05143772 +H 1.38028554 -1.34063407 17.03411087 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 18, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05127e-11,'m^2/(molecule*s)'), n=0.690074, Ea=(61.3693,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02678, dn = +|- 0.0034045, dEa = +|- 0.0214414 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08517489 1.69136465 12.62388835 +Pt 2.76544401 1.66941089 12.57813917 +Pt 5.61835573 1.66940124 12.68249826 +Pt 1.34536071 4.12922614 12.57964475 +Pt 4.19130002 4.12220176 12.57241337 +Pt 7.00532359 4.09230059 12.65947119 +Pt 2.76401876 6.58644013 12.60146408 +Pt 5.61562397 6.57244159 12.5682304 +Pt 8.45654202 6.5987991 12.65095358 +Pt -0.11760472 0.09118747 14.87727214 +Pt 2.64847151 0.10220857 14.94203701 +Pt 5.47409751 0.0509688 15.02468666 +Pt 1.29151521 2.5495185 14.91127534 +Pt 4.09467845 2.55691369 14.89641211 +Pt 6.95092509 2.62109323 15.20522834 +Pt 2.70444562 4.97309824 14.88528589 +Pt 5.50425987 5.0271715 14.93138838 +Pt 8.34070141 4.98694278 14.92683084 +O 8.22061728 2.41719127 17.87013757 +C 6.11871302 3.42145576 18.10809492 +C 6.97326543 2.4745153 17.30108234 +H 5.07551632 3.37377224 17.7944327 +H 6.47478962 4.45151197 17.98903318 +H 6.19232836 3.16244341 19.17085369 +H 6.40565719 1.3218609 17.21869238 +H 8.79120679 1.83563124 17.33092878 +N 5.67574982 0.13013272 17.06814758 +H 4.77615274 0.18271212 17.54729055 +H 6.1865378 -0.67029592 17.44263225 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 19, +label = "[Pt]C=CC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.85365e-14,'m^2/(molecule*s)'), n=1.56973, Ea=(170.236,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01502, dn = +|- 0.00192053, dEa = +|- 0.0120954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04147805 1.63699169 12.6285094 +Pt 2.81500237 1.60826849 12.60043377 +Pt 5.6604319 1.66187337 12.64028508 +Pt 1.42806317 4.08798644 12.56421279 +Pt 4.276155 4.08118016 12.64903125 +Pt 7.07366604 4.0925759 12.64289806 +Pt 2.84955242 6.54000965 12.56535083 +Pt 5.6946893 6.51307215 12.72563161 +Pt 8.47191516 6.56160685 12.61998226 +Pt 0.00442323 0.00230078 14.95717146 +Pt 2.8212338 -0.00934536 15.20354316 +Pt 5.73012988 -0.00280822 14.86468837 +Pt 1.38358518 2.46546619 14.87059171 +Pt 4.17439071 2.41588711 14.95872298 +Pt 7.13539264 2.52317223 15.12183828 +Pt 2.86408446 4.94095572 14.89689526 +Pt 5.72364156 4.89183229 15.19364949 +Pt 8.58832161 4.94875864 14.87620582 +C 5.4678645 2.88243011 17.54238621 +C 6.40121204 3.67606455 16.73548195 +C 4.44568412 2.36060804 16.8273281 +H 5.64253354 2.71978502 18.60203328 +H 7.18991989 4.14866587 17.32582585 +C 3.03064499 0.22396905 17.18367671 +H 3.67133993 -0.50563062 17.68465251 +H 2.10659982 0.45388131 17.72143903 +H 3.66614992 1.30790594 17.32791529 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 20, +label = "OC[Pt] + O=CC=[Pt] <=> OC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.92935e-14,'m^2/(molecule*s)'), n=1.66696, Ea=(106.394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01602, dn = +|- 0.00204752, dEa = +|- 0.0128952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02379637 1.60749308 12.62810625 +Pt 2.85378965 1.64262447 12.5780234 +Pt 5.6883923 1.61172122 12.63798107 +Pt 1.42421077 4.07995547 12.56070128 +Pt 4.29568892 4.08396132 12.61608062 +Pt 7.06565096 4.10891892 12.63198738 +Pt 2.86155149 6.5391436 12.61751571 +Pt 5.66569364 6.52594663 12.66268177 +Pt 8.5315611 6.54751069 12.60582893 +Pt 0.06463655 0.05958456 15.05349172 +Pt 2.90136982 0.0205577 14.8883767 +Pt 5.72458728 0.01538427 14.98824183 +Pt 1.48748589 2.48246193 14.9267975 +Pt 4.28774924 2.45242866 14.94081215 +Pt 7.15058164 2.50088082 14.91070182 +Pt 2.86763679 4.86143349 14.85239659 +Pt 5.70933443 4.90852467 15.16404835 +Pt 8.56366028 4.90016032 14.90699514 +O 6.66438263 5.17266136 17.95972276 +C 5.5586604 4.99093782 17.18179012 +H 4.92944388 4.23032421 17.6565051 +H 4.80378262 6.05188267 17.21137746 +H 7.30499266 5.74749393 17.49962931 +O -2.456463 -0.16642993 17.22603164 +C -1.3122422 -0.03130429 17.73478855 +C -0.04276482 -0.01392875 17.04713365 +H -1.285297 0.06700872 18.83143754 +H 0.74818662 0.48901782 17.61102842 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 21, +label = "CC(C)[Pt] + [Pt]C#N <=> CC(C)=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.5964e-14,'m^2/(molecule*s)'), n=1.79637, Ea=(123.273,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03081, dn = +|- 0.00390914, dEa = +|- 0.0246196 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0363812 1.64817312 12.67735226 +Pt 2.82274864 1.65112272 12.56500472 +Pt 5.67831603 1.6714123 12.64630529 +Pt 1.40918882 4.10603678 12.57085982 +Pt 4.24099767 4.1103563 12.5881102 +Pt 7.0659965 4.07326533 12.65607891 +Pt 2.84301157 6.57308121 12.63245084 +Pt 5.63448112 6.56954157 12.61724906 +Pt 8.48697159 6.55620869 12.56037968 +Pt -0.00271268 -0.00855763 15.11296604 +Pt 2.82812796 0.04026976 14.90063485 +Pt 5.61625563 0.02538358 14.89201933 +Pt 1.41130489 2.49067598 14.87451992 +Pt 4.20456979 2.49209737 14.89499587 +Pt 7.04992525 2.50377895 15.23920723 +Pt 2.80093644 4.92669042 14.91285965 +Pt 5.63794731 4.95339531 14.93397003 +Pt 8.48141069 4.96222085 14.88947198 +C 7.98529513 3.35526181 17.99541244 +C 5.85802468 1.99274172 17.99127087 +C 7.06925034 2.44687752 17.2208877 +H 7.50373197 4.34247176 18.07268646 +H 8.96213458 3.49470878 17.532061 +H 8.11985971 2.97773468 19.01598839 +H 6.14533873 1.70424088 19.00935096 +H 5.16305294 2.84214687 18.07339449 +H 5.32347891 1.16636435 17.52270257 +H 7.89554593 1.09594318 17.26948327 +N 0.37500725 -0.65842108 18.07622886 +C -0.01482002 0.03935521 17.18800894 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 22, +label = "CC[Pt] + CC(O)=[Pt] <=> CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.55569e-13,'m^2/(molecule*s)'), n=1.21277, Ea=(79.7659,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02919, dn = +|- 0.00370687, dEa = +|- 0.0233457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02125955 1.59877527 12.62636085 +Pt 2.81076725 1.62879753 12.56950892 +Pt 5.64313778 1.62688305 12.58688533 +Pt 1.39610462 4.08513964 12.56266768 +Pt 4.24702811 4.09521323 12.65454395 +Pt 7.02423585 4.09504615 12.64613238 +Pt 2.83338243 6.54778767 12.65590372 +Pt 5.61428933 6.51523166 12.67979434 +Pt 8.47357419 6.530762 12.57447426 +Pt -0.06456303 -0.00526883 15.20771491 +Pt 2.79465048 -0.0024357 14.8837216 +Pt 5.5978166 -0.01810672 14.92165745 +Pt 1.3756211 2.44845054 14.88830263 +Pt 4.1903613 2.41133724 14.90793939 +Pt 7.04431366 2.40930637 14.90956478 +Pt 2.76361761 4.87850812 14.91378212 +Pt 5.63652093 4.87003392 15.18621239 +Pt 8.47561684 4.88203663 14.9013583 +C 5.06784183 4.04971581 18.10557314 +C 5.74626395 4.94061332 17.11473508 +H 5.01664869 4.52404859 19.09211669 +H 5.69446079 3.15138633 18.21158675 +H 4.07637892 3.72301666 17.79056083 +H 6.6241073 5.46281535 17.50988426 +H 4.90992851 6.27423719 17.3183481 +O 0.88449104 0.92341167 17.84611932 +C -1.17151618 -0.20943929 18.1128806 +C 0.08675422 -0.05921811 17.28152164 +H -1.75314578 -1.07450219 17.79540404 +H -0.89407441 -0.32244969 19.16818186 +H -1.79228163 0.68525974 18.01523127 +H 1.6420642 1.09438295 17.25292027 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 23, +label = "O=CC[Pt] + CN[Pt] <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02836e-14,'m^2/(molecule*s)'), n=1.80698, Ea=(65.292,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03992, dn = +|- 0.00504375, dEa = +|- 0.0317654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} {14,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,vdW} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01029666 1.68503811 12.56421583 +Pt 2.8207321 1.65386218 12.57612942 +Pt 5.66657634 1.62230833 12.65613739 +Pt 1.42307008 4.12446448 12.61070728 +Pt 4.25041143 4.10947719 12.60538647 +Pt 7.03958403 4.12939658 12.64942274 +Pt 2.82349871 6.55994899 12.62192366 +Pt 5.67675985 6.53609901 12.59259093 +Pt 8.5206446 6.57619766 12.66092169 +Pt 0.0379972 0.08361712 14.82363567 +Pt 2.82136137 0.05022989 14.91605027 +Pt 5.68822945 0.02770278 15.12458479 +Pt 1.40504117 2.49096552 14.92243749 +Pt 4.24075985 2.47302231 14.88604277 +Pt 7.0937931 2.5150046 14.94401143 +Pt 2.82568993 4.88720342 14.97721219 +Pt 5.62753036 4.94925214 15.13371557 +Pt 8.47409484 4.9272667 14.93654779 +O 3.05948348 4.03956867 17.96731271 +C 5.04246736 5.14987762 17.14242791 +C 3.55191396 4.93128049 17.27913533 +H 5.31261908 6.170068 17.4315238 +H 5.58706611 4.406253 17.72981221 +H 2.82747222 5.93246451 17.08507151 +N 6.10931623 -0.16270069 17.12287041 +C 5.04035892 -0.40551071 18.09921371 +H 4.31232715 0.41506585 18.11175239 +H 4.51999184 -1.33255718 17.85082986 +H 5.48159393 -0.49972473 19.09797858 +H 6.67995326 0.63119449 17.41613751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 24, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38978e-05,'m^2/(molecule*s)'), n=0.0963014, Ea=(107.649,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01011, dn = +|- 0.00129664, dEa = +|- 0.00816619 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03059721 1.65900119 12.66208128 +Pt 2.82904615 1.62628241 12.57436277 +Pt 5.70414796 1.66299244 12.62213758 +Pt 1.48206406 4.13677528 12.57671076 +Pt 4.28252705 4.13022007 12.61860526 +Pt 7.11668627 4.1104839 12.6366879 +Pt 2.89110825 6.55443072 12.69534196 +Pt 5.68400999 6.538474 12.67079448 +Pt 8.50562196 6.60043924 12.64030781 +Pt -0.02126811 0.06472578 15.0960989 +Pt 2.99947596 -0.03145761 15.08989993 +Pt 5.73969859 -0.0024502 14.94792326 +Pt 1.42480594 2.53580037 14.83726724 +Pt 4.23845864 2.381976 14.85903603 +Pt 7.10325053 2.46183811 15.23431034 +Pt 2.90505699 4.93590886 15.25861934 +Pt 5.84447712 4.88546336 15.09836433 +Pt 8.67703338 4.94869307 14.86809221 +C 5.08522742 3.59899 17.38992465 +C 6.46975792 3.67515548 16.72158852 +C 4.28011905 3.86456942 16.13463352 +H 4.840559 2.64190399 17.86781641 +H 4.97462427 4.39871278 18.1357574 +H 7.26703101 4.08647862 17.34483583 +N 5.73514089 7.31923618 16.33766513 +C 5.74796185 7.54266071 17.77689126 +H 6.18096517 8.52234032 18.00661466 +H 4.73011705 7.50048382 18.17118436 +H 6.36089376 6.7762028 18.26389341 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 25, +label = "C=CC=[Pt] + O=CC[Pt] <=> C=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.39798e-17,'m^2/(molecule*s)'), n=2.53832, Ea=(72.4083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01565, dn = +|- 0.00200052, dEa = +|- 0.0125992 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {7,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01167584 1.5843267 12.55814753 +Pt 2.85387732 1.62956321 12.64345672 +Pt 5.62300262 1.62187588 12.61035822 +Pt 1.3761597 4.06526203 12.62220615 +Pt 4.24696551 4.03059537 12.66382715 +Pt 7.08403166 4.0662881 12.63809299 +Pt 2.82622395 6.51405438 12.56166881 +Pt 5.64836852 6.45600599 12.64819828 +Pt 8.47784993 6.48822759 12.62189284 +Pt -0.03758777 -0.04551552 14.94401113 +Pt 2.7711593 -0.02002353 14.88428261 +Pt 5.65059307 -0.03493924 14.87137142 +Pt 1.34474689 2.3968513 14.9268804 +Pt 4.1158903 2.38566913 15.22715783 +Pt 7.09819178 2.34486529 14.82447048 +Pt 2.77754554 4.90550155 14.8542828 +Pt 5.69248706 4.89123551 15.06418087 +Pt 8.49606392 4.90780249 15.13878227 +C 4.41749128 3.43019125 17.21759409 +C 4.16647307 2.04742107 17.39688902 +C 5.73589406 3.91788652 16.82989086 +H 3.62909604 4.15406928 17.40215862 +H 3.20105994 1.73170062 17.77149039 +H 4.99140409 1.37045707 17.59576401 +H 6.525365 3.17254234 16.99140015 +O 7.22519135 6.56668058 18.48980465 +C 8.58015891 4.90362365 17.266318 +C 7.41919957 5.55281867 17.8948264 +H 9.48147711 5.42123989 17.60450658 +H 8.60938314 3.8426901 17.521015 +H 6.33011764 4.8327164 17.62940036 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 26, +label = "COCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.86927e-17,'m^2/(molecule*s)'), n=1.66488, Ea=(42.6614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02317, dn = +|- 0.00295081, dEa = +|- 0.0185841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {15,S} {17,S} +13 C u0 p0 c0 {11,D} {12,S} {16,S} +14 H u0 p0 c0 {12,S} +15 *3 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07186713 1.68742791 12.59726008 +Pt 2.76935528 1.67837248 12.57928703 +Pt 5.60756318 1.66494536 12.68823177 +Pt 1.3423245 4.13667288 12.58468678 +Pt 4.18568036 4.13282534 12.57611874 +Pt 7.01094872 4.10548434 12.63961744 +Pt 2.75383575 6.59098283 12.60240349 +Pt 5.61208037 6.57442482 12.57416126 +Pt 8.44865281 6.60605125 12.64713313 +Pt -0.13631549 0.10133371 14.86646968 +Pt 2.64121378 0.12680483 14.94080593 +Pt 5.46655458 0.06910112 15.11132387 +Pt 1.27121835 2.571904 14.90656186 +Pt 4.05973426 2.577183 14.90696735 +Pt 6.91895587 2.63390339 15.01902612 +Pt 2.68217062 4.99657275 14.90087114 +Pt 5.48109797 5.04689363 14.93460544 +Pt 8.3304287 5.03534017 14.93024421 +O 5.21030595 3.63304117 17.93005264 +O 6.90834533 2.2571823 17.18270798 +C 6.55528941 3.22059065 18.1432604 +C 4.76496884 4.61121459 18.88571301 +H 6.65021797 2.75545934 19.13735647 +H 7.24684984 4.07181983 18.06553287 +H 5.36260227 5.52949152 18.81996866 +H 4.81840611 4.21635682 19.90705985 +H 3.72531919 4.82712304 18.63964706 +O 4.4897094 -0.73251695 19.04058064 +C 5.67680392 -0.02470389 17.12173942 +C 4.49840959 -0.07823425 17.9969913 +H 6.44784485 -0.72716582 17.45565003 +H 6.2742713 1.25421283 17.25985674 +H 3.61361842 0.52558468 17.70748359 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 27, +label = "OCC#[Pt] + CC#[Pt] <=> CC(O)=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.88405e-08,'m^2/(molecule*s)'), n=0.232038, Ea=(212.637,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02067, dn = +|- 0.00263587, dEa = +|- 0.0166007 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00555121 1.62046752 12.62740331 +Pt 2.83630599 1.65234425 12.63328658 +Pt 5.64481332 1.63963186 12.60107396 +Pt 1.39672106 4.09335818 12.57198431 +Pt 4.25732583 4.10001088 12.62033242 +Pt 7.06926277 4.17004157 12.56865144 +Pt 2.81912915 6.56860679 12.64124859 +Pt 5.61194191 6.5508982 12.7341428 +Pt 8.51419296 6.59778337 12.6804179 +Pt -0.05455236 -0.01949063 15.23123552 +Pt 2.78877709 0.02329024 14.98164393 +Pt 5.67594498 0.02918683 15.1921975 +Pt 1.40298602 2.46966159 14.95000518 +Pt 4.18607937 2.42172945 15.07140445 +Pt 7.11230548 2.56486769 14.79315404 +Pt 2.78148046 4.86892682 14.85156334 +Pt 5.64867428 4.96508548 15.1732103 +Pt 8.51862852 4.97702506 14.93853604 +O 7.22614515 1.46853346 17.49898392 +C 5.99130676 2.81399783 17.49203599 +C 5.70194681 3.18059512 16.12606123 +H 5.22695096 2.28586715 18.05534902 +H 6.59269157 3.50587887 18.07918242 +H 7.93824199 1.92026854 16.98231858 +C -1.6059015 -0.86119669 17.86104971 +C -1.46322903 0.11987164 16.71760425 +H -2.45670912 -0.57164303 18.48989967 +H -1.77629405 -1.87153096 17.48966622 +H -0.70174799 -0.84860171 18.47819268 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 28, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.93211e-13,'m^2/(molecule*s)'), n=1.65042, Ea=(92.561,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01914, dn = +|- 0.0024427, dEa = +|- 0.0153841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02154053 1.64183612 12.6522839 +Pt 2.8436576 1.67241612 12.57525739 +Pt 5.68377016 1.67475093 12.5772972 +Pt 1.42465469 4.11420589 12.57013278 +Pt 4.28115555 4.13951678 12.63010435 +Pt 7.06830101 4.15191236 12.65546301 +Pt 2.86331838 6.58360788 12.6209177 +Pt 5.66424393 6.56230879 12.68273351 +Pt 8.50988241 6.56610926 12.57413891 +Pt 0.02587603 0.15384678 15.06099912 +Pt 2.90503582 0.09321621 14.8933803 +Pt 5.68288582 0.09145333 14.90068696 +Pt 1.49908276 2.57130469 14.95080763 +Pt 4.28762417 2.51571919 14.89832854 +Pt 7.13449557 2.55199571 14.91070348 +Pt 2.86462929 4.97233505 14.900701 +Pt 5.75858071 4.92897615 15.16936862 +Pt 8.59365577 4.9967374 14.94460475 +C 5.16449518 4.00696348 18.07125738 +C 5.7747059 5.04526489 17.16262626 +H 4.15327255 3.71787269 17.77847318 +H 5.14578123 4.37475737 19.10694299 +H 5.78531594 3.09788387 18.06800256 +H 6.73659474 5.41214507 17.54195192 +H 4.99920629 6.18063662 17.22316169 +N -1.00100304 0.06750383 17.98023355 +N 0.15235088 -0.06627201 17.18034005 +H -0.78829232 -0.06689553 18.96778616 +H -1.70617653 -0.5921188 17.65994042 +H 0.83885971 0.61041838 17.52810484 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 29, +label = "CC[Pt] + O=CC#[Pt] <=> CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.08294e-19,'m^2/(molecule*s)'), n=2.51074, Ea=(242.708,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00150033, dEa = +|- 0.00944904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06207194 1.6279033 12.64756833 +Pt 2.77543192 1.66193838 12.56921439 +Pt 5.6059561 1.66315803 12.59192 +Pt 1.35747732 4.11090044 12.57010189 +Pt 4.20552184 4.13250121 12.65408538 +Pt 6.99908845 4.11813302 12.6337487 +Pt 2.79292436 6.57991958 12.66264128 +Pt 5.58781831 6.54910594 12.65656708 +Pt 8.43945097 6.55793954 12.57244154 +Pt -0.16554127 0.01706254 15.09889556 +Pt 2.72507796 0.05679914 14.87397918 +Pt 5.48572326 0.04914032 14.92374598 +Pt 1.28526775 2.52836673 14.90532537 +Pt 4.09704775 2.48894293 14.91762949 +Pt 6.92440601 2.52431306 14.92924842 +Pt 2.65037081 4.91884924 14.93134786 +Pt 5.53386823 4.9120926 15.1737111 +Pt 8.36228813 4.95611861 14.92555246 +C 4.77373856 4.18217299 18.09492398 +C 5.543452 5.12625154 17.20270502 +H 3.71626733 4.11909514 17.82873724 +H 4.85389207 4.5175689 19.13727125 +H 5.2094151 3.17983519 18.03917278 +H 6.56509083 5.32398938 17.54434926 +H 5.04413406 6.21894439 17.30057253 +O -1.13500958 1.59277842 18.22560982 +C -0.43944027 0.56226136 18.19849934 +C 0.00576416 0.03843299 16.9424058 +H -0.11510714 0.04109343 19.11360635 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 30, +label = "[Pt]CCC#[Pt] + [Pt]N=C <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70998e-10,'m^2/(molecule*s)'), n=1.58096, Ea=(140.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01134, dn = +|- 0.00145325, dEa = +|- 0.00915252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02761291 1.65360869 12.58472103 +Pt 2.83791668 1.65315219 12.60971072 +Pt 5.64154539 1.6423525 12.60804184 +Pt 1.43346298 4.09189993 12.65361396 +Pt 4.23062747 4.09388578 12.70562324 +Pt 7.01723039 4.07051386 12.65960593 +Pt 2.81746291 6.51006947 12.60339413 +Pt 5.64685602 6.49980212 12.60881472 +Pt 8.47097837 6.52589703 12.56011547 +Pt -0.01467877 -0.01297358 14.85494407 +Pt 2.81137196 -0.00306757 14.88177217 +Pt 5.60751645 -0.05121739 14.86053973 +Pt 1.37898689 2.37707172 14.9387926 +Pt 4.1820558 2.38716413 15.08252354 +Pt 7.13063061 2.33818095 15.06899978 +Pt 2.69470524 4.85612874 15.09174916 +Pt 5.6729252 4.954633 15.21755755 +Pt 8.43786823 4.88128322 14.87041873 +C 5.72644515 3.52691466 17.59392663 +C 5.55319143 5.00226086 17.25900655 +C 5.6826545 3.06016648 16.15865265 +H 4.91708792 3.09096171 18.1968608 +H 6.68044998 3.28052027 18.0801171 +H 6.18321317 5.7194348 17.79069212 +H 4.02796515 5.19213229 17.31822735 +N 2.89332404 5.0428242 17.10365434 +C 2.07748879 4.91386681 18.07471938 +H 2.43480191 5.01093409 19.10033908 +H 1.02109428 4.71672142 17.89996795 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 31, +label = "O=CC[Pt] + O=C=C=[Pt] <=> O=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.6483e-19,'m^2/(molecule*s)'), n=2.85465, Ea=(244.467,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04457, dn = +|- 0.00561782, dEa = +|- 0.0353809 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0210133 1.6459881 12.63576403 +Pt 2.81334257 1.67195119 12.56864057 +Pt 5.64529976 1.67468445 12.58964278 +Pt 1.39351907 4.12173568 12.56779919 +Pt 4.24095044 4.13940225 12.63941772 +Pt 7.03226032 4.1433957 12.64163807 +Pt 2.82380157 6.58709563 12.63358386 +Pt 5.62418271 6.56116672 12.67602961 +Pt 8.47687122 6.57071853 12.57378104 +Pt -0.03990722 0.10554908 15.07391562 +Pt 2.83703522 0.09872869 14.88124391 +Pt 5.60402293 0.08933177 14.91844716 +Pt 1.39635425 2.56722696 14.9035605 +Pt 4.20118926 2.52345607 14.91724023 +Pt 7.04251772 2.55485713 14.91438707 +Pt 2.75584665 4.97651967 14.90802299 +Pt 5.63974058 4.97546523 15.15232097 +Pt 8.47720302 4.99646457 14.93053667 +O 5.1628486 3.36153503 18.68184563 +C 5.5900277 5.11442909 17.16257849 +C 4.6957635 4.17174176 17.89775334 +H 6.58119249 5.20666936 17.61983591 +H 5.06079122 6.28317278 17.31191209 +H 3.60701409 4.24706454 17.7087939 +O -1.27990252 0.69428311 18.99164425 +C -0.71451006 0.37596673 18.01215062 +C 0.11741474 0.09880314 17.01077607 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 32, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26285e-13,'m^2/(molecule*s)'), n=1.66508, Ea=(194.447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02046, dn = +|- 0.00260963, dEa = +|- 0.0164354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01633156 1.61753266 12.60430906 +Pt 2.85651489 1.64827481 12.63439697 +Pt 5.66486126 1.64460618 12.6162188 +Pt 1.40056528 4.08604491 12.56967247 +Pt 4.26894066 4.09678726 12.62268765 +Pt 7.06737499 4.16624511 12.57381586 +Pt 2.83393404 6.55504751 12.61498391 +Pt 5.61201739 6.55736039 12.75571713 +Pt 8.52095063 6.59429169 12.68786937 +Pt -0.05062365 0.00160091 15.19054846 +Pt 2.79484669 -0.00854168 14.99858257 +Pt 5.63812275 -0.06510523 15.0649899 +Pt 1.42070088 2.43540444 14.93054858 +Pt 4.21435411 2.41765314 15.06961143 +Pt 7.14735518 2.59204246 14.82202621 +Pt 2.79927133 4.84198238 14.85413979 +Pt 5.64109625 4.93687957 15.18131285 +Pt 8.52154275 4.93693646 14.94989574 +C 6.04497253 2.62469802 17.43876361 +C 5.93821844 3.0143405 18.71761714 +C 5.72245646 3.15444117 16.19283462 +H 6.60432477 1.3767229 17.11723681 +H 5.4848038 3.96543989 18.99050965 +H 6.29649085 2.39178752 19.5306314 +N 6.93265815 0.21655661 16.64440042 +C 6.92483535 -0.72915177 17.7753564 +H 7.75977582 -0.47993894 18.44121004 +H 5.98319087 -0.61378304 18.32501236 +H 7.02315503 -1.77012509 17.45656053 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 33, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> NC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45173e-12,'m^2/(molecule*s)'), n=0.748193, Ea=(193.283,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02064, dn = +|- 0.00263221, dEa = +|- 0.0165776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02466656 1.65569614 12.56313314 +Pt 2.8582779 1.6468558 12.60143805 +Pt 5.64155782 1.6354208 12.66660775 +Pt 1.36331899 4.13306483 12.61958094 +Pt 4.20136367 4.1080079 12.61353962 +Pt 7.05515604 4.14471998 12.61309537 +Pt 2.76948382 6.5710899 12.64551871 +Pt 5.65229017 6.55951891 12.58539218 +Pt 8.50533201 6.53720573 12.81206883 +Pt -0.07324069 0.04997367 14.8827287 +Pt 2.72017275 0.06820534 14.97191542 +Pt 5.53991883 0.03021021 15.33024281 +Pt 1.42053897 2.49486209 14.84325512 +Pt 4.11330466 2.49218937 15.08725487 +Pt 7.14225637 2.49456845 14.89030784 +Pt 2.67215803 4.99235299 14.94602855 +Pt 5.52193157 5.05562984 14.97877037 +Pt 8.32773406 4.94183129 15.34504206 +C 6.36536317 3.27326939 17.2698016 +C 7.73350214 3.45389881 16.69669994 +C 5.57529516 3.38890135 16.03091156 +H 6.05129534 3.78204981 18.19139398 +H 8.57361693 3.10798187 17.30403778 +N 5.31848659 -0.19257808 18.209029 +C 5.73413556 0.51703003 17.18144459 +H 4.86090144 -1.09539039 18.09253718 +H 5.43325291 0.14644156 19.15723592 +H 6.20843035 1.99904009 17.48801309 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 34, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69713e-11,'m^2/(molecule*s)'), n=0.712616, Ea=(86.761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02513, dn = +|- 0.00319787, dEa = +|- 0.0201401 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00218425 1.58415175 12.7042705 +Pt 2.7969622 1.57806034 12.66140437 +Pt 5.70654437 1.57326238 12.65611369 +Pt 1.420207 4.00313045 12.59951139 +Pt 4.25132933 4.00749574 12.5794557 +Pt 7.07986727 4.00126358 12.60609485 +Pt 2.8348644 6.47198729 12.57671385 +Pt 5.66366326 6.4738473 12.57946705 +Pt 8.49841039 6.48892163 12.56469931 +Pt -0.00155127 -0.18892398 14.91918146 +Pt 2.86246149 -0.2128464 14.92561937 +Pt 5.66336702 -0.2044579 14.93820214 +Pt 1.4841346 2.24185691 15.08287725 +Pt 4.26743644 2.27462842 14.91262534 +Pt 7.01314643 2.26946265 15.16904383 +Pt 2.85396174 4.74958773 14.89918672 +Pt 5.65621287 4.75756839 14.90175217 +Pt 8.50393367 4.75446783 14.85680916 +C 6.41353741 1.60674388 18.1414438 +C 6.6123664 2.02270234 19.61212487 +C 7.08141778 2.55361244 17.16929074 +H 6.75210161 0.57636896 17.98733006 +H 5.33390446 1.60511343 17.92239319 +H 7.66725402 2.00225112 19.8988012 +H 6.07708075 1.33960518 20.27660095 +H 6.23395855 3.03280566 19.79197147 +H 6.87104042 3.60008463 17.42914997 +H 8.41890707 2.46551829 17.22473677 +N 1.24552027 2.42758822 17.14246102 +C 1.80533318 1.42291145 18.06747507 +H 1.63585454 1.73383839 19.10386619 +H 1.32578004 0.45884815 17.8890288 +H 2.88048497 1.30630946 17.90605097 +H 1.55830668 3.36144607 17.41730657 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 35, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61202e-09,'m^2/(molecule*s)'), n=-0.586699, Ea=(172.356,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01197, dn = +|- 0.00153266, dEa = +|- 0.00965263 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,D} {15,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01623593 1.59306292 12.61827313 +Pt 2.84722556 1.618055 12.59088223 +Pt 5.67463969 1.59801179 12.62957188 +Pt 1.40708342 4.06382259 12.5557093 +Pt 4.29257641 4.07220358 12.62738846 +Pt 7.06074298 4.10847213 12.62042065 +Pt 2.84550615 6.5327319 12.61056409 +Pt 5.65946513 6.52833253 12.67843101 +Pt 8.52508102 6.54776701 12.65219521 +Pt -0.00845103 -0.00523859 15.11449668 +Pt 2.87259827 -0.00542109 14.95900894 +Pt 5.72442469 -0.0319853 15.12388632 +Pt 1.44892352 2.42755995 14.93048104 +Pt 4.26224288 2.39451156 14.94502409 +Pt 7.11792912 2.46704404 14.86732023 +Pt 2.81556571 4.82421906 14.82964375 +Pt 5.67437005 4.86322222 15.14168153 +Pt 8.52923715 4.87925602 14.92010706 +C 4.07845201 5.80162244 17.73532989 +C 6.36638247 4.63379827 18.11348676 +C 5.55153531 5.1245591 17.14439346 +H 4.19393003 5.82858628 18.82017066 +H 3.40459526 5.02235829 17.36706276 +H 5.23249136 6.24576552 16.93654644 +H 6.17336914 4.77138526 19.17450755 +H 7.22509699 4.02317848 17.8557596 +C 6.38780886 -0.04237324 17.13389059 +C 7.88038914 -0.18689805 17.14994504 +H 6.05694015 0.90986108 17.54708496 +H 5.87392035 -0.8922193 17.59099966 +H 8.38438765 0.64688085 17.65031339 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 36, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46506e-14,'m^2/(molecule*s)'), n=1.71565, Ea=(153.754,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01416, dn = +|- 0.00181156, dEa = +|- 0.0114092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02347823 1.6675813 12.61103986 +Pt 2.84909913 1.66706051 12.61083092 +Pt 5.68810623 1.65711649 12.59295215 +Pt 1.4379606 4.07128931 12.63117455 +Pt 4.29195799 4.12384867 12.6505831 +Pt 7.07703282 4.12617869 12.66917652 +Pt 2.86002202 6.55782461 12.59924387 +Pt 5.68658131 6.54766693 12.64095038 +Pt 8.51509658 6.55395806 12.58948586 +Pt -0.02598794 0.03952514 14.95710609 +Pt 2.94025976 0.05385222 14.94635669 +Pt 5.70100067 0.05574963 14.93673395 +Pt 1.45936998 2.52498696 15.14607609 +Pt 4.31966473 2.52339604 14.937134 +Pt 7.09333717 2.51793556 14.94975485 +Pt 2.84165627 4.9519341 14.93550468 +Pt 5.70191213 4.92897122 15.20538389 +Pt 8.55548172 4.95389876 14.94601014 +N 4.70504458 4.46945674 17.99959134 +C 5.72768109 5.03232301 17.30430631 +H 4.85235185 3.73146423 18.67478782 +H 3.74814096 4.63458463 17.71508428 +H 6.68847743 4.71230149 17.71787902 +N 1.4212999 0.36215205 17.43364101 +C 1.39542058 0.78100225 16.18503544 +H 2.07508688 0.79859837 18.08146277 +H 1.42430768 -0.92592533 17.40041207 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 37, +label = "CC(C)[Pt] + [Pt]N=O <=> CC(C)=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31188e-11,'m^2/(molecule*s)'), n=1.40296, Ea=(132.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02199, dn = +|- 0.00280233, dEa = +|- 0.017649 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01329509 1.66213806 12.70137375 +Pt 2.84001425 1.66542824 12.56276305 +Pt 5.69651568 1.68108689 12.63754598 +Pt 1.43217186 4.126344 12.5715268 +Pt 4.25870158 4.12968232 12.5779654 +Pt 7.10082685 4.07237105 12.65514623 +Pt 2.87136646 6.59112749 12.64110255 +Pt 5.65670205 6.58446733 12.61109564 +Pt 8.51249657 6.56750438 12.55691823 +Pt 0.0340373 0.07404538 15.11009853 +Pt 2.87645874 0.08261619 14.88077134 +Pt 5.65089374 0.0622117 14.89525358 +Pt 1.45878423 2.55878826 14.88399948 +Pt 4.23481081 2.53527946 14.88050349 +Pt 7.06692705 2.56230348 15.24784948 +Pt 2.83904329 4.96788509 14.91981009 +Pt 5.69072786 4.97396238 14.89250395 +Pt 8.52006872 5.00974096 14.90371995 +C 7.94059316 3.32961631 18.02660159 +C 5.80912356 1.96487073 17.95443925 +C 7.00576011 2.48996545 17.20306549 +H 7.48002545 4.32284875 18.15518813 +H 8.91686763 3.48349932 17.56682838 +H 8.06898493 2.90421466 19.02974928 +H 5.388888 1.05324025 17.52220888 +H 6.04568292 1.79623282 19.01104944 +H 5.0109573 2.72271921 17.90897832 +H 7.83399453 0.96565249 17.39362213 +O 1.03330818 0.11552742 17.86157658 +N 0.06187753 0.19900102 17.1108481 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 38, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.21231e-16,'m^2/(molecule*s)'), n=2.53904, Ea=(31.7635,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01075, dn = +|- 0.00137815, dEa = +|- 0.00867956 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0449962 1.61897582 12.68069171 +Pt 2.80632004 1.62727363 12.58132492 +Pt 5.65752152 1.64297176 12.64069106 +Pt 1.38840097 4.07595532 12.57950987 +Pt 4.22160858 4.08101506 12.58122919 +Pt 7.05910103 4.03989603 12.63935847 +Pt 2.81830832 6.53898936 12.62198234 +Pt 5.61319163 6.5515941 12.64281669 +Pt 8.45875128 6.52902838 12.56509141 +Pt -0.0211427 -0.05312066 15.0575784 +Pt 2.82619661 0.00419397 14.944678 +Pt 5.59803039 -0.00816944 14.88523383 +Pt 1.38938095 2.45482597 14.92751891 +Pt 4.18373797 2.44388238 14.91782526 +Pt 7.02877329 2.50278527 15.20119266 +Pt 2.77168667 4.86392089 14.91548542 +Pt 5.62754072 4.88098748 14.89472857 +Pt 8.45971229 4.93134776 14.9187366 +O 8.03729685 3.34971074 17.84413726 +C 5.89028691 2.44960365 18.10690609 +C 7.15035078 2.47139044 17.27680498 +H 5.23328804 1.63452974 17.80387164 +H 5.35388519 3.39939133 17.99153468 +H 6.15022955 2.34019253 19.16570723 +H 7.70695852 1.29445994 17.24200356 +H 8.82902165 3.4193227 17.27277003 +O 0.88737129 -0.20121721 17.96414932 +N -0.2227858 0.05539391 17.12074931 +H -0.92618695 -0.60103879 17.47780888 +H 1.64469155 0.18893908 17.48192527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 39, +label = "C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10313e-19,'m^2/(molecule*s)'), n=2.42909, Ea=(233.655,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01602, dn = +|- 0.00204811, dEa = +|- 0.012899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0048341 1.59321284 12.6226273 +Pt 2.82918866 1.63098047 12.57580409 +Pt 5.65344637 1.61636597 12.58786135 +Pt 1.41205034 4.07455065 12.56868773 +Pt 4.27187597 4.09086592 12.67124811 +Pt 7.04545862 4.09394681 12.64577581 +Pt 2.84340256 6.53450267 12.65117851 +Pt 5.64045125 6.51298735 12.67005115 +Pt 8.49167137 6.52511707 12.57916506 +Pt -0.05863029 0.01195132 15.13318079 +Pt 2.82151086 0.00620543 14.88852695 +Pt 5.61202584 -0.03208363 14.94444263 +Pt 1.4070502 2.44302297 14.93808816 +Pt 4.20404479 2.3809052 14.94225678 +Pt 7.0738925 2.39062117 14.87796279 +Pt 2.76177786 4.86663597 14.93730417 +Pt 5.6329572 4.83946916 15.10777015 +Pt 8.52110469 4.87011606 14.92330335 +C 6.18793638 4.37474802 18.1272006 +C 6.02191772 4.89785812 19.36825302 +C 5.75165912 4.96185601 16.92296046 +H 6.68615546 3.40949587 17.99860594 +H 5.54514122 5.85694424 19.52707795 +H 6.37582965 4.36270084 20.23992067 +O 0.37494576 0.96367855 17.92958723 +C -0.02304934 -0.12421535 17.17692071 +H -0.95689521 -0.50497263 17.60206685 +H 0.75160682 -1.03284227 17.26717683 +H 1.10496456 1.41985451 17.46925899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 40, +label = "CC[Pt] + CN=[Pt] <=> CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45795e-14,'m^2/(molecule*s)'), n=1.7639, Ea=(166.205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02302, dn = +|- 0.00293224, dEa = +|- 0.0184672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00201895 1.57969515 12.66926075 +Pt 2.80612692 1.62621286 12.57862988 +Pt 5.6374125 1.65440032 12.56355541 +Pt 1.44779284 4.08295911 12.66557369 +Pt 4.22428138 4.10980296 12.66359224 +Pt 7.03898753 4.08722828 12.60857644 +Pt 2.80538658 6.53545591 12.59411522 +Pt 5.61399589 6.51033547 12.6702608 +Pt 8.449717 6.52621584 12.56330934 +Pt -0.1142982 0.02956971 15.09107681 +Pt 2.74575618 0.0135162 14.90696941 +Pt 5.50877338 0.05707042 14.82992293 +Pt 1.36835316 2.43629888 14.98109172 +Pt 4.16323579 2.47042066 14.8995642 +Pt 7.04651898 2.41364446 14.91847337 +Pt 2.71676368 4.93911867 15.07927181 +Pt 5.8040452 4.80310091 15.07476484 +Pt 8.48358594 4.87839294 14.89495286 +C 6.61716637 5.46986921 17.99921816 +C 5.63086236 4.79726333 17.08357891 +H 6.25816708 5.42596159 19.03639574 +H 6.80592728 6.51282113 17.73205197 +H 7.58223634 4.94196464 17.97089558 +H 5.28848144 3.83056259 17.47059696 +H 4.52885397 5.50136341 16.97444928 +N 3.46955749 6.12437605 16.58022624 +C 2.68731946 6.56441771 17.74556081 +H 3.31220828 7.20920139 18.37294167 +H 1.79794886 7.12414018 17.43809093 +H 2.37282965 5.68631431 18.31915037 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 41, +label = "CCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.17862e-16,'m^2/(molecule*s)'), n=1.49996, Ea=(155.249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02546, dn = +|- 0.00323909, dEa = +|- 0.0203997 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {19,S} +13 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {20,S} +14 C u0 p0 c0 {13,S} {16,S} {17,S} {18,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,S} {19,S} +14 C u0 p0 c0 {15,S} {16,S} {17,S} {18,S} +15 *4 C u0 p0 c0 {13,S} {14,S} {20,D} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {15,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00801589 1.56986342 12.6470674 +Pt 2.84287628 1.58634856 12.58874529 +Pt 5.68388434 1.58881041 12.61576189 +Pt 1.42440437 4.03992712 12.57640659 +Pt 4.25848179 4.03575689 12.59782181 +Pt 7.08626398 4.03896918 12.5895544 +Pt 2.86513391 6.49611946 12.65503333 +Pt 5.64342898 6.49992569 12.65702054 +Pt 8.50649377 6.49861441 12.57115156 +Pt 0.01443437 -0.10828396 15.20025055 +Pt 2.86679231 -0.12156664 14.91053346 +Pt 5.67068678 -0.12048131 14.92929832 +Pt 1.45006846 2.35228368 14.91347103 +Pt 4.26670505 2.33566103 14.94183057 +Pt 7.08687468 2.35262769 14.97235594 +Pt 2.84901097 4.77524545 14.92713026 +Pt 5.68375849 4.78147586 14.94105932 +Pt 8.51934898 4.79458471 14.90144672 +C 6.10231486 2.3505786 18.66086801 +C 5.87084138 3.40780925 19.78196435 +C 7.40499215 2.63785911 18.01288959 +H 6.08200111 1.35473339 19.11229446 +H 5.28574297 2.41492085 17.93586007 +H 6.64598334 3.34221889 20.54804501 +H 4.90245673 3.22173476 20.25314846 +H 5.87353926 4.41995251 19.37274255 +H 7.46128235 3.48371886 17.3360639 +H 8.3190114 2.4564221 18.57419687 +O 1.27077924 0.23762815 17.84123867 +C -0.75989259 -0.93509132 18.08435 +C 0.01179641 0.08664006 17.2764617 +H -1.80638149 -0.96422365 17.78075719 +H -0.69378037 -0.67926358 19.14960615 +H -0.32769041 -1.93016106 17.9469176 +H -0.5490744 1.11029784 17.27877926 +H 1.79867366 0.83816876 17.27838573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 42, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55614e-08,'m^2/(molecule*s)'), n=0.424416, Ea=(26.9097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03102, dn = +|- 0.00393643, dEa = +|- 0.0247915 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00358117 1.60779849 12.63402957 +Pt 2.82875386 1.63744588 12.57013606 +Pt 5.66544038 1.63044419 12.58780685 +Pt 1.41142654 4.08256985 12.56772924 +Pt 4.26993807 4.10043344 12.64417043 +Pt 7.05864003 4.10132434 12.64353284 +Pt 2.84671398 6.54806731 12.63328862 +Pt 5.64469022 6.52647317 12.67579052 +Pt 8.49754752 6.53059876 12.57614883 +Pt -0.01222246 0.04016302 15.07567625 +Pt 2.86479188 0.01442458 14.88354633 +Pt 5.64278685 0.00468364 14.93104702 +Pt 1.43934652 2.47795332 14.92959711 +Pt 4.23968422 2.42725182 14.90413928 +Pt 7.08911679 2.46264913 14.91215037 +Pt 2.80086966 4.89000669 14.8951475 +Pt 5.68047469 4.86589705 15.11178599 +Pt 8.52588164 4.90984865 14.94137456 +N 5.65219649 5.05932504 17.19642674 +C 5.1193172 3.95095208 18.01287317 +H 5.20232655 4.21985533 19.07377802 +H 4.06714873 3.79078762 17.77235059 +H 5.65772519 3.01357482 17.84531292 +H 6.62614184 5.21304225 17.45840014 +N 0.05482998 -0.11120993 17.1564784 +H 0.50351684 0.7194425 17.54009599 +H -0.8942663 -0.14323923 17.52628033 +H 0.71999873 -1.1817537 17.31478929 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 43, +label = "OCC[Pt] + CC=C[Pt] <=> CC=CCCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32747e-16,'m^2/(molecule*s)'), n=2.33802, Ea=(174.197,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07004, dn = +|- 0.00872201, dEa = +|- 0.054931 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {16,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05545228 1.65217095 12.65491576 +Pt 2.78562347 1.68178782 12.58381827 +Pt 5.61679487 1.68197269 12.59987838 +Pt 1.37455293 4.13365323 12.5787918 +Pt 4.20215216 4.1344662 12.60335803 +Pt 7.02534335 4.13212121 12.59936262 +Pt 2.80842583 6.60301007 12.66455873 +Pt 5.59525144 6.58908749 12.63609339 +Pt 8.45434218 6.57682699 12.57608746 +Pt -0.10087312 0.07411764 15.23007381 +Pt 2.74077968 0.09875348 14.88471754 +Pt 5.53841006 0.10726695 14.92295278 +Pt 1.30018236 2.56866011 14.89786826 +Pt 4.13286141 2.55478335 14.94090875 +Pt 6.95563462 2.56448217 14.94684889 +Pt 2.70293882 4.99494501 14.93448721 +Pt 5.54254995 5.00231623 14.96376794 +Pt 8.37662965 5.00438002 14.92738516 +O 4.12416197 4.5205298 20.12505997 +C 4.66654611 4.18816197 18.84693021 +C 5.69518368 5.11457715 18.34821149 +H 3.81408573 4.12495408 18.15480111 +H 5.09404401 3.16437401 18.84592807 +H 5.98533487 5.97491477 18.9348996 +H 6.34106348 4.81377038 17.53239252 +H 4.83974437 4.51945197 20.77578449 +C -2.01405102 -0.52176436 18.3350852 +C -0.61620727 -0.00221708 18.26052237 +C 0.18876272 0.22379046 17.19071407 +H -2.25258383 -1.19268932 17.50633747 +H -2.18084108 -1.04122139 19.28193739 +H -2.73008004 0.31157507 18.28464518 +H -0.18794076 0.29014719 19.22219865 +H 1.1704945 0.64159785 17.4119981 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 44, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.31223e-11,'m^2/(molecule*s)'), n=0.559938, Ea=(123.961,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01225, dn = +|- 0.00156845, dEa = +|- 0.00987806 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00765339 1.577185 12.65386689 +Pt 2.83539583 1.61268789 12.57187484 +Pt 5.67201839 1.60911448 12.57844078 +Pt 1.40923044 4.05537947 12.56381965 +Pt 4.27178163 4.06708603 12.61699814 +Pt 7.06086457 4.07511809 12.63698763 +Pt 2.85576857 6.51738829 12.63149396 +Pt 5.65182859 6.50094418 12.65841957 +Pt 8.49672217 6.50350405 12.56849433 +Pt 0.01237803 -0.02292876 15.05168035 +Pt 2.87913982 -0.05435993 14.87940733 +Pt 5.64718574 -0.05556669 14.88670787 +Pt 1.4621732 2.42463323 14.91576784 +Pt 4.26452458 2.38426852 14.91097288 +Pt 7.08802252 2.41670305 14.91110807 +Pt 2.82486348 4.81966127 14.87694365 +Pt 5.71375409 4.8144159 15.11737762 +Pt 8.53384009 4.84580954 14.93329557 +N 5.09610263 3.96179652 17.97469552 +C 5.67191992 4.96022968 17.26016614 +H 6.6709285 5.18758939 17.63259917 +H 4.98292101 5.95812021 17.14484727 +H 5.62968888 3.38612445 18.61013326 +H 4.16108247 3.64671512 17.75533573 +O 0.0396763 -0.20331934 16.93558536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 45, +label = "CC(C)[Pt] + O=CO[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.65789e-13,'m^2/(molecule*s)'), n=1.78367, Ea=(134.514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03972, dn = +|- 0.00501816, dEa = +|- 0.0316043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02056349 1.58361059 12.67314885 +Pt 2.83859209 1.58455031 12.57095411 +Pt 5.70100886 1.59503941 12.63308805 +Pt 1.42168483 4.0381055 12.57394013 +Pt 4.2620751 4.03727276 12.57626211 +Pt 7.09483217 3.99641393 12.6565673 +Pt 2.84809356 6.49286547 12.58938943 +Pt 5.65573738 6.4981822 12.60868033 +Pt 8.48613472 6.48822183 12.56522064 +Pt 0.05606969 -0.14742866 14.96946241 +Pt 2.87858818 -0.09571309 14.93239596 +Pt 5.66996985 -0.10038926 14.86455104 +Pt 1.45633325 2.34869464 14.89279888 +Pt 4.25616941 2.3417852 14.88234803 +Pt 7.1041347 2.4544901 15.24316409 +Pt 2.85271817 4.77806478 14.88249368 +Pt 5.69346273 4.80753579 14.91338914 +Pt 8.54689028 4.84717388 14.9154568 +C 8.11028367 3.32500865 17.99659116 +C 5.76477741 2.42993287 17.98107937 +C 7.09263856 2.47918008 17.26497481 +H 8.1454426 3.02474508 19.05289332 +H 7.80175946 4.3821108 17.98302341 +H 9.11871589 3.25717453 17.58756478 +H 5.07095484 1.69778434 17.56418765 +H 5.92400694 2.19434027 19.04282397 +H 5.27839526 3.41521144 17.95551914 +H 7.64362795 1.16787592 17.26266329 +O -0.3235659 0.09130982 17.30119501 +O -0.6681234 -1.99795978 18.10794593 +C -0.83260138 -0.79605415 18.17075162 +H -1.42321258 -0.31388732 18.96949887 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 46, +label = "NC[Pt] + N=C=[Pt] <=> NC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.68858e-14,'m^2/(molecule*s)'), n=1.4706, Ea=(126.75,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02279, dn = +|- 0.00290317, dEa = +|- 0.0182841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *1 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01144759 1.59057045 12.64310769 +Pt 2.84117242 1.62061604 12.57189138 +Pt 5.67633912 1.61263378 12.59737889 +Pt 1.42892226 4.06873005 12.5691246 +Pt 4.28087337 4.07506706 12.65044229 +Pt 7.0685216 4.07673322 12.64558434 +Pt 2.86927331 6.52862623 12.65523821 +Pt 5.65919161 6.5090586 12.65695729 +Pt 8.51502138 6.51672734 12.57443901 +Pt -0.02201604 0.00735146 15.1245041 +Pt 2.86179352 -0.04111556 14.87065316 +Pt 5.64594463 -0.04806016 14.93505107 +Pt 1.44915928 2.4328629 14.92228103 +Pt 4.25031343 2.38276683 14.92832652 +Pt 7.08716829 2.42139938 14.93497329 +Pt 2.82409446 4.83573324 14.92780559 +Pt 5.68953189 4.83399802 15.13319027 +Pt 8.53401337 4.85614286 14.92615431 +N 5.20778373 4.02660305 17.97244107 +C 5.72023513 4.99875496 17.16464068 +H 6.64015544 5.42513556 17.57473612 +H 4.96725696 6.10135399 17.20888752 +H 5.69390398 3.74751329 18.81139846 +H 4.49377782 3.39989771 17.62786788 +N -0.32598158 0.47558465 18.0857909 +C 0.05622961 -0.11220815 17.06595457 +H -0.12080462 0.10580688 19.01169928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 47, +label = "CC(C)[Pt] + C=C[Pt] <=> CC(C)=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.81365e-13,'m^2/(molecule*s)'), n=1.74779, Ea=(125.608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04157, dn = +|- 0.00524793, dEa = +|- 0.0330514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05580954 1.63890747 12.66510388 +Pt 2.80239159 1.6376068 12.57375976 +Pt 5.65302303 1.6647806 12.65014743 +Pt 1.38574791 4.10030384 12.56369721 +Pt 4.2199037 4.10402378 12.58688719 +Pt 7.04261143 4.06494054 12.6514658 +Pt 2.81778309 6.56753024 12.6321699 +Pt 5.61177842 6.56244578 12.62855338 +Pt 8.45702047 6.54879203 12.56673695 +Pt -0.05472325 -0.00813519 15.11970056 +Pt 2.76752785 0.00987041 14.94401139 +Pt 5.56840767 0.01063467 14.89212937 +Pt 1.36867886 2.48228954 14.86323105 +Pt 4.1627606 2.47146079 14.90300427 +Pt 7.02448542 2.47251287 15.2209414 +Pt 2.75702815 4.91426236 14.90107093 +Pt 5.58885334 4.91668767 14.93828443 +Pt 8.42932376 4.94483333 14.88843045 +C 8.03778471 3.26058653 17.98827613 +C 5.88322271 1.93610296 18.0003116 +C 7.12151094 2.3307645 17.22495449 +H 8.14585251 2.92352245 19.02700161 +H 7.59055352 4.2633961 18.00500713 +H 9.02756044 3.35291533 17.53808831 +H 6.14665207 1.68526033 19.03582591 +H 5.1944865 2.79102123 18.0297048 +H 5.34806544 1.09715283 17.55285356 +H 7.85996039 1.15794684 17.22222502 +C 1.19248628 0.0334317 17.82118234 +C -0.05371714 0.01234759 17.23084496 +H 1.91712967 0.81671278 17.62945809 +H 1.46986478 -0.72800267 18.54624843 +H -0.79740631 -0.69075729 17.60767218 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 48, +label = "CC[Pt] + C=CC=[Pt] <=> CC=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56898e-11,'m^2/(molecule*s)'), n=0.492704, Ea=(95.7634,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01304, dn = +|- 0.0016694, dEa = +|- 0.0105139 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *1 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00551112 1.6434103 12.63948566 +Pt 2.84460844 1.67902667 12.57463991 +Pt 5.66858025 1.67592962 12.59179247 +Pt 1.42225825 4.12056594 12.56232032 +Pt 4.27649519 4.14062218 12.65032453 +Pt 7.05569644 4.14462763 12.6502221 +Pt 2.86022069 6.58907553 12.64075595 +Pt 5.65352413 6.56534038 12.67647794 +Pt 8.50665618 6.56982529 12.57027113 +Pt 0.00751309 0.08329279 15.14806989 +Pt 2.86523329 0.08920837 14.8751812 +Pt 5.65400965 0.08120201 14.91277782 +Pt 1.43265896 2.54570759 14.90548404 +Pt 4.24815459 2.51727301 14.93914926 +Pt 7.0867124 2.5328218 14.91506505 +Pt 2.80707869 4.96084888 14.90311468 +Pt 5.67825871 4.97911397 15.20353577 +Pt 8.52890518 4.98156248 14.90991092 +C 6.70174888 5.18655443 18.11419123 +C 5.52733134 5.08013901 17.17744232 +H 6.37020709 5.40447608 19.13648853 +H 7.42733559 5.93667003 17.79512482 +H 7.21641792 4.21645722 18.1264812 +H 4.68863956 4.49608902 17.57331863 +H 4.91979474 6.25929208 17.28236002 +C -1.05047855 0.0590357 18.00239615 +C -1.18823611 0.88102647 19.05961789 +C 0.14282118 0.06337159 17.15508889 +H -1.86068404 -0.61132854 17.72741676 +H -2.10338513 0.9007226 19.63989706 +H -0.40439275 1.57378364 19.34841861 +H 0.96137268 0.68061365 17.5393588 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 49, +label = "CC(C)[Pt] + O=C=C=[Pt] <=> CC(C)=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09254e-16,'m^2/(molecule*s)'), n=1.82784, Ea=(221.668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04132, dn = +|- 0.00521636, dEa = +|- 0.0328525 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02540251 1.64199782 12.67787789 +Pt 2.8344293 1.64922318 12.57150654 +Pt 5.68441469 1.67014233 12.63733642 +Pt 1.40967066 4.10041267 12.57166938 +Pt 4.25103862 4.10932145 12.58101353 +Pt 7.07954263 4.06528305 12.65386679 +Pt 2.83952196 6.56617267 12.60595489 +Pt 5.64082352 6.56946718 12.63701101 +Pt 8.48464335 6.55411025 12.56484009 +Pt 0.01198113 0.03598193 15.03886789 +Pt 2.86431305 0.05765136 14.92059174 +Pt 5.62829456 0.04065169 14.87600184 +Pt 1.43460231 2.50731329 14.88016795 +Pt 4.23997029 2.50646964 14.90520104 +Pt 7.08079752 2.54281864 15.23917026 +Pt 2.81836631 4.9272585 14.88195547 +Pt 5.69019542 4.93696438 14.92155052 +Pt 8.50297981 4.97404964 14.91466476 +C 8.21048511 3.23861009 17.99671904 +C 5.86972208 2.28807209 18.04890129 +C 7.18333771 2.37034598 17.29810292 +H 8.25770701 2.97102942 19.06067561 +H 7.91092522 4.29343984 17.94087771 +H 9.21110061 3.14718991 17.56997845 +H 6.06059893 2.05738228 19.10518583 +H 5.36571736 3.26324653 18.01674905 +H 5.19110631 1.53505776 17.64652457 +H 7.63777716 1.20934753 17.27236237 +O 1.10685187 -0.7662348 18.96920092 +C 0.58053168 -0.39080606 17.97881913 +C -0.19696662 -0.05694838 16.9630821 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 50, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17022e-18,'m^2/(molecule*s)'), n=2.66804, Ea=(81.9877,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02363, dn = +|- 0.00300911, dEa = +|- 0.0189513 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06171194 1.64580712 12.66832462 +Pt 2.7983353 1.65629755 12.57400654 +Pt 5.64760039 1.67850751 12.66473949 +Pt 1.37529005 4.11190342 12.5725577 +Pt 4.2067948 4.11244821 12.59328299 +Pt 7.03463177 4.07984549 12.64388582 +Pt 2.81119736 6.58010972 12.65169284 +Pt 5.60307826 6.57560069 12.63351879 +Pt 8.45790692 6.56604872 12.56584286 +Pt -0.06090676 -0.00101258 15.15510899 +Pt 2.76381908 0.0419069 14.91950538 +Pt 5.54997499 0.03573841 14.91974463 +Pt 1.34768165 2.4978085 14.87666537 +Pt 4.14185355 2.49898068 14.92751766 +Pt 6.99135863 2.49420243 15.20112416 +Pt 2.73095625 4.93165852 14.91963421 +Pt 5.579466 4.9413552 14.91840396 +Pt 8.41355881 4.96855414 14.89812193 +O 8.08712665 3.26229049 17.80010233 +C 6.0011406 2.21670839 18.13059853 +C 7.17338833 2.44858044 17.20602764 +H 5.40737641 1.35862974 17.81694389 +H 5.36140075 3.10546601 18.10351676 +H 6.35378779 2.07463085 19.15810576 +H 7.74845677 1.16723183 17.23703947 +H 8.73689175 3.55352938 17.12236174 +N -0.61868733 -0.90591592 17.9415209 +C -0.07116303 0.10824159 17.19546541 +H -0.36649675 -1.02437121 18.91136634 +H -1.43623985 -1.39723706 17.61086991 +H 0.8628987 0.47205513 17.63430659 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 51, +label = "CC(C)[Pt] + C=C=[Pt] <=> CC(C)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.05414e-14,'m^2/(molecule*s)'), n=1.75862, Ea=(135.636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02551, dn = +|- 0.00324489, dEa = +|- 0.0204363 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03117769 1.63667584 12.6302908 +Pt 2.81372034 1.62537258 12.61645311 +Pt 5.67155609 1.65222973 12.65648585 +Pt 1.4028735 4.05813327 12.62289336 +Pt 4.22995183 4.08429168 12.58424181 +Pt 7.05558661 4.04615925 12.6584398 +Pt 2.83913388 6.54036181 12.62289412 +Pt 5.6533342 6.53665305 12.61681163 +Pt 8.44432998 6.55081071 12.61220673 +Pt -0.06176981 -0.01282463 15.00306792 +Pt 2.8747244 -0.04347825 15.09540616 +Pt 5.62320113 -0.03033846 14.88772941 +Pt 1.3617419 2.47560009 15.00695816 +Pt 4.19501585 2.46869407 14.91667829 +Pt 6.99252012 2.46654446 15.23426423 +Pt 2.79581638 4.89239447 14.93831844 +Pt 5.60353715 4.89915397 14.91750259 +Pt 8.4677478 4.91118711 14.89907544 +C 7.69780042 3.47000517 18.01963333 +C 6.49539739 1.24602505 17.99131728 +C 7.29759706 2.26019385 17.20931786 +H 6.80386113 4.09769893 18.14470808 +H 8.46027577 4.08254285 17.53600335 +H 8.04035998 3.17537104 19.01925521 +H 6.43386219 0.27374468 17.50011162 +H 6.9070093 1.1207714 19.00021096 +H 5.470023 1.62700625 18.09210323 +H 8.56880086 1.55874363 17.09369458 +C 2.12351576 0.39283017 17.04138007 +C 0.98174549 1.03632342 16.38648359 +H 1.91105398 -0.53002006 17.58423729 +H 2.80691465 1.05380082 17.57738442 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 52, +label = "CCC#[Pt] + O=CC#[Pt] <=> CCC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.7198e-19,'m^2/(molecule*s)'), n=2.46201, Ea=(194.747,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01137, dn = +|- 0.00145622, dEa = +|- 0.00917121 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00704001 1.56374759 12.58461503 +Pt 2.82836957 1.58830808 12.56856523 +Pt 5.64126151 1.57101248 12.56600865 +Pt 1.36948987 4.07231764 12.64407713 +Pt 4.2705026 4.06655875 12.68138939 +Pt 7.0527588 4.05082086 12.65265541 +Pt 2.83167507 6.49128245 12.63642292 +Pt 5.63911406 6.47122917 12.6394745 +Pt 8.47229295 6.46824291 12.64812002 +Pt -0.11113712 -0.08596747 15.08591861 +Pt 2.8168371 -0.0315721 14.92192581 +Pt 5.6172307 -0.12558458 14.9437961 +Pt 1.39984994 2.37671871 14.88145339 +Pt 4.21106053 2.34342417 14.89585079 +Pt 7.04141307 2.27705732 14.83652384 +Pt 2.77725353 4.77973509 14.9609578 +Pt 5.67174695 4.65281115 15.35969054 +Pt 8.49430335 4.76566925 15.21622782 +C 7.35585508 3.56927769 17.90985112 +C 6.0366625 3.3052889 18.65490288 +C 7.23165357 4.47836883 16.70110179 +H 7.79818173 2.62247892 17.57771059 +H 8.08764528 4.02765631 18.58870685 +H 6.23202463 2.6758059 19.52583244 +H 5.32044978 2.7940722 18.00882907 +H 5.58124134 4.23343667 19.00786536 +O 6.02377277 7.2084535 18.48763872 +C 6.17782279 6.62660186 17.46071684 +C 5.6360199 6.53984132 16.11344361 +H 7.07194083 5.66708048 17.3492346 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 53, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1642e-13,'m^2/(molecule*s)'), n=1.4817, Ea=(174.112,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06391, dn = +|- 0.00798116, dEa = +|- 0.0502651 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01410639 1.54996458 12.5916003 +Pt 2.8067668 1.58019225 12.57753583 +Pt 5.63346267 1.56033275 12.58692524 +Pt 1.34330031 4.0569847 12.6545492 +Pt 4.23556887 4.03115559 12.65252213 +Pt 7.05942476 4.01252332 12.59370627 +Pt 2.84051123 6.48507472 12.65915684 +Pt 5.65459536 6.45707905 12.60334914 +Pt 8.47077365 6.47607226 12.61175432 +Pt -0.05259298 -0.25355288 14.99026694 +Pt 2.79005263 -0.03940707 14.95730221 +Pt 5.59925493 -0.1810145 14.95530037 +Pt 1.35783571 2.29570452 14.90913389 +Pt 4.18205896 2.25777575 14.9569404 +Pt 7.03413497 2.20336656 14.88362089 +Pt 2.73198564 4.70567571 14.9685193 +Pt 5.53134963 4.59629073 14.94541063 +Pt 8.43813176 4.71647685 15.05684496 +O 7.28723393 7.06946819 17.90703559 +O 6.85298778 5.07112756 16.44704862 +O 5.22271731 6.92337129 17.06755267 +C 6.46015445 6.79639777 16.87831005 +H 8.20722344 6.90573448 17.63945558 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 54, +label = "CC(C)=[Pt] + OC#[Pt] <=> CC(C)[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23161e-07,'m^2/(molecule*s)'), n=0.473187, Ea=(94.3343,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01956, dn = +|- 0.002496, dEa = +|- 0.0157198 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {4,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0081263 1.6683773 12.61243168 +Pt 2.8300104 1.66782951 12.61269706 +Pt 5.66626859 1.66110879 12.58576309 +Pt 1.4195733 4.07055026 12.6223842 +Pt 4.28177737 4.12884837 12.66098505 +Pt 7.05070085 4.12966524 12.66292672 +Pt 2.84455932 6.55908611 12.58594393 +Pt 5.66733994 6.54063065 12.65521945 +Pt 8.48881701 6.55878775 12.58582931 +Pt -0.05416631 0.04350988 14.95954974 +Pt 2.90121158 0.04387105 14.96092956 +Pt 5.6703941 0.05443881 14.89859938 +Pt 1.42135816 2.51761869 15.16353764 +Pt 4.28174721 2.52387545 14.93286725 +Pt 7.0565162 2.52387812 14.93376213 +Pt 2.81507775 4.94583498 14.90586272 +Pt 5.67274979 4.92116909 15.35294466 +Pt 8.52640641 4.94575936 14.90783468 +C 6.92315182 4.68853235 18.09911627 +C 4.40423648 4.69120872 18.0951572 +C 5.66557083 5.06408713 17.3522814 +H 6.86212553 5.04716339 19.13516348 +H 7.83486159 5.07913559 17.6456094 +H 7.01309481 3.59089039 18.1448117 +H 4.30864656 3.59427292 18.1360037 +H 3.49538389 5.08801561 17.64132788 +H 4.46456412 5.0453285 19.13270053 +O 1.42268788 0.42060478 17.42065732 +C 1.42319408 0.76574709 16.17401709 +H 1.42153017 -0.72660074 17.41463944 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 55, +label = "COCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.80047e-15,'m^2/(molecule*s)'), n=0.662801, Ea=(60.4196,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02496, dn = +|- 0.00317644, dEa = +|- 0.0200051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {19,S} +12 C u0 p0 c0 {11,S} {13,D} {16,S} +13 C u0 p0 c0 {12,D} {17,S} {18,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *4 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {13,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03170736 1.58292585 12.65147438 +Pt 2.84945133 1.61890135 12.57560364 +Pt 5.6928974 1.61868522 12.57847184 +Pt 1.42378526 4.06287281 12.56881374 +Pt 4.28608166 4.07589416 12.60440388 +Pt 7.07934055 4.08343175 12.64241493 +Pt 2.87361829 6.52804765 12.61423694 +Pt 5.66601389 6.51866694 12.67041599 +Pt 8.51543876 6.51784703 12.57563895 +Pt 0.03712909 0.02452031 15.14786396 +Pt 2.91697879 -0.01340004 14.89684183 +Pt 5.70967872 -0.03018479 14.89525544 +Pt 1.50365099 2.4475058 14.93956801 +Pt 4.30579316 2.40279823 14.89265663 +Pt 7.15596803 2.41741047 14.92096557 +Pt 2.87490423 4.85974281 14.86868561 +Pt 5.77107411 4.83795092 15.02468137 +Pt 8.59341141 4.87868126 14.93852381 +O 5.99126142 4.2327631 19.32758797 +O 5.64752808 5.15818024 17.18719644 +C 5.28730199 4.12183497 18.12144133 +C 5.49855993 5.23769672 20.22787246 +H 4.19934312 4.15818515 18.29153959 +H 5.57598658 3.16684557 17.68121711 +H 6.07001204 5.13194538 21.14889513 +H 4.43336421 5.08293494 20.43926695 +H 5.64549476 6.24435955 19.82428147 +C -1.23149167 -0.10656726 17.91964161 +C 0.01448797 0.00679681 17.18793451 +C -1.57109013 0.68834538 18.96584225 +H -1.92028437 -0.89816256 17.62926193 +H 0.67623741 0.77806653 17.59756379 +H 0.71294145 -1.19831736 17.22699431 +H -2.49971605 0.53818777 19.50507956 +H -0.93753212 1.50561559 19.29575436 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 56, +label = "[Pt]CCC#[Pt] + C=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.74535e-09,'m^2/(molecule*s)'), n=0.680749, Ea=(180.472,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01501, dn = +|- 0.00191985, dEa = +|- 0.0120912 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02926185 1.67265754 12.59003215 +Pt 2.8778278 1.65819902 12.5869513 +Pt 5.69437918 1.58584413 12.69253019 +Pt 1.41282301 4.0980986 12.61960329 +Pt 4.29297307 4.06621041 12.65584431 +Pt 7.08518288 4.09658167 12.73621078 +Pt 2.85037368 6.51659306 12.60005557 +Pt 5.69195313 6.5053611 12.59274157 +Pt 8.53807382 6.5301328 12.62741774 +Pt 0.06063045 0.05053071 14.82511255 +Pt 2.86165205 0.0332529 14.83483104 +Pt 5.80275228 -0.04608176 15.12624319 +Pt 1.4278203 2.39677111 14.88296211 +Pt 4.25633305 2.34197374 15.08480794 +Pt 7.15938433 2.40541957 15.18922758 +Pt 2.87037663 4.75337158 14.91948448 +Pt 5.65468511 5.02733421 15.19981953 +Pt 8.44254381 4.89519717 15.08161334 +C 5.51994085 3.72949688 17.59494561 +C 5.32064396 5.17525554 17.17938474 +C 5.65017665 3.16230061 16.19175487 +H 4.69854827 3.28395315 18.17233216 +H 6.43901634 3.5982685 18.1801882 +H 5.69599798 5.99840515 17.7916407 +H 3.92420226 5.44454021 17.17484399 +C 0.31096765 5.5048335 17.10195015 +C 1.62210394 5.9661507 16.66533686 +C 2.72197385 5.10829898 16.9236745 +H 0.29852384 4.64537229 17.77700171 +H -0.41517818 6.27113714 17.35689601 +H 2.58200349 4.25650784 17.59424663 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 57, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt]CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15971e-06,'m^2/(molecule*s)'), n=0.0172327, Ea=(42.1569,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00177, dn = +|- 0.000228096, dEa = +|- 0.00143654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03010515 1.64482446 12.6497477 +Pt 2.81704197 1.6246417 12.62093865 +Pt 5.66117807 1.6335083 12.62903152 +Pt 1.41349059 4.08566916 12.60324672 +Pt 4.24272305 4.07604136 12.61975759 +Pt 7.07168185 4.05448006 12.64851787 +Pt 2.81952672 6.54061364 12.62105602 +Pt 5.67999911 6.5491604 12.59815637 +Pt 8.47695556 6.53117839 12.61964936 +Pt 0.05317515 -0.00723268 14.93525468 +Pt 2.83806166 0.0025055 15.08885598 +Pt 5.69582299 -0.08929967 14.99150916 +Pt 1.37603003 2.46045218 14.95243746 +Pt 4.18784719 2.52526822 14.99186678 +Pt 7.09399758 2.46111241 15.17450732 +Pt 2.84363389 4.90967182 14.94412833 +Pt 5.68454922 4.95328286 14.93365971 +Pt 8.48205887 4.86395332 14.95223302 +C 5.45417899 1.51405734 17.54699002 +C 6.78182215 2.27833917 17.25257835 +C 4.90590232 1.19688129 16.18695487 +H 5.64002042 0.59500651 18.11282746 +H 4.75206614 2.13734643 18.11061098 +H 6.75308773 3.29748704 17.63616385 +H 7.64869657 1.74004673 17.63396381 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 58, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06716e-13,'m^2/(molecule*s)'), n=1.49091, Ea=(82.2945,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02688, dn = +|- 0.00341799, dEa = +|- 0.0215264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07935717 1.65500464 12.66400808 +Pt 2.79818011 1.66171783 12.54844671 +Pt 5.65561702 1.64882123 12.70052286 +Pt 1.34434041 4.11316438 12.58675514 +Pt 4.23416968 4.10916854 12.61604923 +Pt 7.01287756 4.05782863 12.66576532 +Pt 2.77873137 6.56847012 12.61857902 +Pt 5.58386067 6.54701511 12.62395996 +Pt 8.46950273 6.55976719 12.65225497 +Pt -0.02776715 -0.04544361 14.9996991 +Pt 2.69708445 0.06010347 14.85776393 +Pt 5.42376511 -0.05950862 15.05904661 +Pt 1.40050439 2.46818391 14.86766885 +Pt 4.15995593 2.47448295 14.89442735 +Pt 7.12196116 2.58221486 15.55404129 +Pt 2.74420598 4.87152511 14.86239624 +Pt 5.51736873 4.9224842 15.10134601 +Pt 8.33887711 4.94980781 14.96999085 +C 5.39286521 4.28465402 18.13653165 +C 6.26742077 4.94294777 17.0754088 +C 7.55047197 4.29798328 16.70737202 +H 5.14235312 3.25120586 17.89338899 +H 5.92731406 4.29215582 19.09799813 +H 4.46231967 4.84286977 18.26554811 +H 6.4231062 6.00174102 17.32171435 +H 8.28296619 4.08182789 17.49342213 +C 5.76374931 -0.42097352 18.23324863 +C 6.11780287 -0.04093472 17.0097401 +C 7.06436571 0.60351511 16.22073885 +H 6.42907296 -0.23908131 19.0733602 +H 4.82317416 -0.91557716 18.43934501 +H 7.23269146 2.000216 17.03175084 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 59, +label = "[Pt]CCC=[Pt] + COCO[Pt] <=> [Pt]CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.2173e-08,'m^2/(molecule*s)'), n=-0.328093, Ea=(54.4784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02685, dn = +|- 0.00341385, dEa = +|- 0.0215003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *3 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *4 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {14,T} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02326385 1.62258918 12.61843146 +Pt 2.85570829 1.62096036 12.63099732 +Pt 5.66328007 1.58904762 12.65199535 +Pt 1.4113651 4.04018633 12.57597717 +Pt 4.27413094 4.02607066 12.65163477 +Pt 7.05433745 4.0344017 12.66026178 +Pt 2.82691291 6.49225035 12.5859802 +Pt 5.67070454 6.48362382 12.57350287 +Pt 8.50941551 6.49849263 12.60380407 +Pt 0.01857829 -0.03419205 14.85472473 +Pt 2.81395711 -0.0403631 14.88218234 +Pt 5.65942061 -0.21127242 14.92690284 +Pt 1.41671213 2.37822777 14.95602343 +Pt 4.27226 2.39615487 15.14178143 +Pt 7.05682162 2.42717419 15.12200562 +Pt 2.83089942 4.76943361 14.8765451 +Pt 5.65145955 4.9660318 15.10836767 +Pt 8.48910761 4.77869907 14.91034131 +C 5.65356235 3.53065729 17.68937099 +C 5.54083746 4.98052223 17.19535221 +C 5.67241596 2.50416316 16.58875993 +H 6.56943355 3.39208222 18.2825904 +H 4.81300928 3.28836782 18.35704888 +H 6.3560366 5.60908861 17.55445174 +H 4.58574326 5.43967428 17.45652408 +H 5.7816364 1.23090238 17.0261486 +O 5.53821032 -0.40316515 19.33837117 +O 5.91353302 0.01075746 17.13043513 +C 5.01768812 -0.58501622 18.03197474 +C 4.72038689 -1.02890583 20.33299893 +H 4.01507347 -0.1204081 17.9564559 +H 4.94027391 -1.65890311 17.78877036 +H 5.1780337 -0.8066732 21.29524369 +H 4.68438247 -2.11738367 20.19035554 +H 3.69618467 -0.63309821 20.31929546 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 60, +label = "O=CC[Pt] + NO[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.49663e-13,'m^2/(molecule*s)'), n=1.65671, Ea=(81.5887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02324, dn = +|- 0.00296, dEa = +|- 0.018642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04219351 1.63859629 12.57316069 +Pt 2.77254232 1.6162364 12.61557535 +Pt 5.61193982 1.64242936 12.57461234 +Pt 1.37279949 4.10160367 12.56928885 +Pt 4.22404021 4.12402966 12.62221666 +Pt 7.02083207 4.11059184 12.61892553 +Pt 2.78446622 6.5524467 12.58162215 +Pt 5.63583233 6.5379656 12.72089979 +Pt 8.42651755 6.55952569 12.64340538 +Pt -0.14031395 0.04099083 14.93657764 +Pt 2.70860698 0.01702874 15.14850639 +Pt 5.5631094 0.03586723 14.93053871 +Pt 1.28678532 2.49583852 14.90276997 +Pt 4.1211467 2.47720855 14.86096663 +Pt 6.98221073 2.45551063 14.88169288 +Pt 2.68345936 4.94260237 14.9145298 +Pt 5.52725635 4.90611828 15.11258685 +Pt 8.40681225 4.92267036 14.91708425 +O 4.14353067 3.30655403 18.48268235 +C 5.57452189 4.61468204 17.10197574 +C 4.28890449 4.29330683 17.762845 +H 6.37245801 3.93958028 17.43166233 +H 5.98985655 5.85675112 17.59764375 +H 3.44503926 4.99450519 17.59258397 +O 2.12996608 -0.53283719 18.16993862 +N 2.88716852 0.24764091 17.322214 +H 2.64183718 1.22423553 17.49578438 +H 3.87924203 0.11222111 17.53156497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 61, +label = "CC[Pt] + O=C=C=[Pt] <=> CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.31882e-15,'m^2/(molecule*s)'), n=0.791975, Ea=(236.719,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03309, dn = +|- 0.00419447, dEa = +|- 0.0264167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03130065 1.63705167 12.62797736 +Pt 2.80630615 1.66216381 12.5649582 +Pt 5.64110551 1.6626961 12.58642676 +Pt 1.38468894 4.11077759 12.56800961 +Pt 4.24099531 4.12921897 12.63916308 +Pt 7.02758277 4.13230254 12.65159505 +Pt 2.82037987 6.57403367 12.62859919 +Pt 5.62007691 6.54988381 12.66659863 +Pt 8.47250913 6.55666108 12.57298721 +Pt -0.04698076 0.07147267 15.03884323 +Pt 2.82161955 0.06223386 14.87188767 +Pt 5.58880842 0.05762872 14.90908095 +Pt 1.38039188 2.54235835 14.8949749 +Pt 4.18530668 2.49545607 14.90153258 +Pt 7.01995556 2.52439562 14.92073826 +Pt 2.75365409 4.94823275 14.89985479 +Pt 5.62753189 4.925681 15.1868957 +Pt 8.46321321 4.96474877 14.94261491 +C 4.8029852 4.1715467 18.08125602 +C 5.59361772 5.10875783 17.2046357 +H 3.76459867 4.06439982 17.76193673 +H 4.8182137 4.53361696 19.11725238 +H 5.2652632 3.17598933 18.08045902 +H 6.59808105 5.32352531 17.58742414 +H 5.07176873 6.24367346 17.26018014 +O -1.13311197 0.68476141 19.04068315 +C -0.62010766 0.37600474 18.02160109 +C 0.12374841 0.1037202 16.96638799 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 62, +label = "C=CC[Pt] + O=C=C=[Pt] <=> C=CC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.67437e-16,'m^2/(molecule*s)'), n=1.83422, Ea=(240.298,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03915, dn = +|- 0.00494832, dEa = +|- 0.0311644 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *1 C u0 p0 c0 {12,D} {13,D} +12 C u0 p0 c0 {10,D} {11,D} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00671638 1.59374716 12.66822389 +Pt 2.84529847 1.60059844 12.56926604 +Pt 5.69589247 1.60937133 12.63043997 +Pt 1.42635969 4.05800691 12.57658259 +Pt 4.26350108 4.05265616 12.58903175 +Pt 7.09691436 4.02194677 12.64946556 +Pt 2.86331815 6.50800623 12.62491928 +Pt 5.65246645 6.5124661 12.62919712 +Pt 8.50186088 6.49878343 12.56605524 +Pt 0.05275497 -0.07087817 15.04209652 +Pt 2.90135017 -0.07295269 14.89737298 +Pt 5.66949646 -0.09400265 14.88262025 +Pt 1.47119177 2.41577555 14.8811715 +Pt 4.26146797 2.38238529 14.91437434 +Pt 7.07441906 2.41052934 15.16014148 +Pt 2.85559394 4.81429016 14.92010481 +Pt 5.70664803 4.82467381 14.92183646 +Pt 8.54045738 4.84519324 14.94259075 +C 5.8936933 1.94655524 17.9385262 +C 7.10775148 2.27801265 17.20300985 +C 5.4108361 2.69356667 18.95390532 +H 5.36367627 1.0416275 17.64984463 +H 7.69091326 3.09313279 17.64360868 +H 7.88932063 1.2815739 17.24567499 +H 4.49865869 2.41360999 19.46789117 +H 5.89670605 3.6076216 19.27751968 +O -0.08361242 -1.35999987 18.9975915 +C -0.06045793 -0.73302039 17.995696 +C 0.12971183 0.08480584 16.97566256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 63, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.06451e-12,'m^2/(molecule*s)'), n=0.595233, Ea=(66.737,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01231, dn = +|- 0.00157655, dEa = +|- 0.00992909 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03787833 1.61534981 12.6516761 +Pt 2.86414689 1.62321017 12.66205606 +Pt 5.65117607 1.62760086 12.68041558 +Pt 1.40746973 4.05334233 12.58075449 +Pt 4.24366946 4.05027846 12.60259305 +Pt 7.07649701 4.03319347 12.62304997 +Pt 2.82679751 6.52062663 12.57353054 +Pt 5.66036946 6.53162776 12.56465025 +Pt 8.48442268 6.50737206 12.5767522 +Pt 0.01124042 -0.11559586 14.93966324 +Pt 2.81655719 -0.12120761 14.93402954 +Pt 5.65631158 -0.09142272 14.89737736 +Pt 1.40635543 2.36464416 14.91492837 +Pt 4.18594809 2.36994488 15.07882642 +Pt 7.14469741 2.35175107 15.14330719 +Pt 2.80429881 4.85475216 14.88480708 +Pt 5.66898203 4.85119733 14.86442433 +Pt 8.50085125 4.84103743 14.9275048 +N 4.40721163 2.65452246 17.11116594 +C 3.63271391 1.86892139 18.0869143 +H 3.91046071 2.17471851 19.10152862 +H 2.55802089 2.03724296 17.95344761 +H 3.84089797 0.80739853 17.95315939 +H 4.26698105 3.65023174 17.2989187 +O 7.82865331 3.16476588 17.92395974 +C 7.06241512 2.2919634 17.19298827 +H 7.21211103 1.29704266 17.62790717 +H 5.79393995 2.52261002 17.21886037 +H 7.79317571 4.04568834 17.50545378 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 64, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> [Pt]CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.85576e-11,'m^2/(molecule*s)'), n=1.77217, Ea=(148.212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02019, dn = +|- 0.00257555, dEa = +|- 0.0162207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00526003 1.62050928 12.56939754 +Pt 2.84242716 1.62989955 12.59112898 +Pt 5.65226788 1.64163613 12.59399689 +Pt 1.43752377 4.14258817 12.58202028 +Pt 4.26787574 4.11734158 12.65677549 +Pt 7.06798676 4.11694603 12.64862987 +Pt 2.86926845 6.55787783 12.68772441 +Pt 5.66983963 6.52458958 12.68645138 +Pt 8.46435529 6.58067213 12.66497083 +Pt 0.00562825 0.02091477 15.11354993 +Pt 2.82899798 0.00964517 15.12937256 +Pt 5.68094738 0.00084998 14.95880085 +Pt 1.39824674 2.5577776 14.81955647 +Pt 4.25725641 2.37142816 14.9812385 +Pt 7.11690526 2.40840017 14.86806583 +Pt 2.80882633 4.95050785 15.11744348 +Pt 5.76796835 4.83342171 15.21183392 +Pt 8.53997266 4.94026706 14.92688843 +C 4.55277161 4.04258319 17.59257899 +C 5.86361536 4.73206414 17.24061427 +C 4.08278604 3.91077979 16.16331328 +H 4.68757614 3.07229531 18.0842769 +H 3.87659518 4.66008814 18.19574876 +H 6.78823238 4.38335651 17.70492521 +C 5.62213849 7.24222622 17.82103109 +C 5.44496835 7.54718749 19.10485548 +C 5.63755428 7.87091857 16.55909391 +H 5.8004478 5.94336013 17.60026862 +H 5.52379512 6.80657476 19.8919399 +H 5.21255158 8.56742003 19.4028908 +H 5.65313136 8.98055703 16.76799103 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 65, +label = "OCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.22554e-12,'m^2/(molecule*s)'), n=1.66296, Ea=(200.751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05564, dn = +|- 0.00697641, dEa = +|- 0.0439373 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01570485 1.63126843 12.62868578 +Pt 2.82011866 1.66916228 12.57687048 +Pt 5.64871471 1.68122299 12.56038662 +Pt 1.44556114 4.13930695 12.60864095 +Pt 4.2584434 4.15736658 12.67560149 +Pt 7.0377515 4.1547627 12.5943355 +Pt 2.83888545 6.57882654 12.6315063 +Pt 5.63884384 6.54319027 12.73559933 +Pt 8.46933652 6.58449935 12.56283732 +Pt -0.03268309 0.2503582 15.10731377 +Pt 2.82651712 0.12873536 14.93795468 +Pt 5.58287996 0.1077318 14.86712387 +Pt 1.39205276 2.57502355 14.93343934 +Pt 4.20643319 2.51744287 14.88764421 +Pt 7.04794057 2.5653012 14.83219961 +Pt 2.70659276 4.95305352 15.03365893 +Pt 5.77960517 4.95699889 15.37767674 +Pt 8.46268657 5.00306178 14.8587381 +O 6.32898558 3.0850897 19.53459421 +C 5.59253537 3.37642839 18.34166386 +C 6.28004921 4.55146526 17.64105581 +H 4.5803019 3.64152134 18.65759444 +H 5.53590693 2.50462129 17.68315647 +H 6.2787845 5.46942552 18.23470701 +H 7.30656227 4.31375064 17.36838998 +H 7.04370824 2.46984883 19.31255811 +O 3.65021323 7.51526274 18.09279784 +C 3.99672367 5.81854758 16.24852095 +C 3.84174571 7.01310852 17.02634869 +H 5.04012037 5.10208822 16.92752315 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 66, +label = "CN=[Pt] + vacantX <=> C[Pt] + N#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.51841e-05,'m^2/(molecule*s)'), n=-0.446046, Ea=(167.931,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08078, dn = +|- 0.010009, dEa = +|- 0.0630365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 N u0 p1 c0 {3,S} {7,D} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,D} +products: +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01214794 1.64130504 12.64066712 +Pt 2.85389877 1.6471242 12.65675662 +Pt 5.66154843 1.64976411 12.62901404 +Pt 1.42480418 4.07761813 12.57701477 +Pt 4.26071893 4.07751742 12.63054959 +Pt 7.07843049 4.08640647 12.60467908 +Pt 2.84479923 6.5451572 12.57841975 +Pt 5.66325866 6.5229973 12.64128348 +Pt 8.49042644 6.54988384 12.57701596 +Pt 0.0085183 0.00249011 14.96684415 +Pt 2.82998826 -0.01295423 14.95788602 +Pt 5.67003654 -0.03956251 14.88942656 +Pt 1.40526115 2.4542044 14.95741854 +Pt 4.16130704 2.40078235 15.11235325 +Pt 7.16254313 2.40295408 15.03186744 +Pt 2.8023257 4.92775542 14.89148611 +Pt 5.66416318 4.99949335 15.03661632 +Pt 8.53072745 4.92324125 14.87758056 +N 5.70642758 3.29157709 16.00682767 +C 4.56187291 2.62841965 17.50696702 +H 5.39771661 2.07562272 17.9150468 +H 4.42608165 3.63091565 17.89053198 +H 3.63761916 2.0474996 17.49465692 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 67, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57101e-11,'m^2/(molecule*s)'), n=0.682915, Ea=(80.3192,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04507, dn = +|- 0.00568008, dEa = +|- 0.035773 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01069861 1.61594356 12.6874214 +Pt 2.83251169 1.67775401 12.57615333 +Pt 5.66574923 1.66628423 12.60368057 +Pt 1.38708741 4.09201145 12.56390742 +Pt 4.26588319 4.12093789 12.6122168 +Pt 7.04801975 4.12362326 12.66112851 +Pt 2.84898795 6.57645476 12.62196779 +Pt 5.66515281 6.56710335 12.63581361 +Pt 8.51411736 6.55806996 12.57333601 +Pt 0.03546 0.06860827 15.12564632 +Pt 2.93600281 0.10704915 14.85653623 +Pt 5.67916428 0.0847518 14.94088083 +Pt 1.4431771 2.53041129 14.94864657 +Pt 4.26827568 2.52645179 14.9482977 +Pt 7.08641331 2.55285776 14.97213091 +Pt 2.77750897 4.92544775 14.8418452 +Pt 5.68080967 4.97956639 15.10966582 +Pt 8.51621064 4.97965427 14.9452911 +C 4.25088276 5.40162006 17.83122213 +C 5.0910495 6.06483149 16.75229506 +H 3.29954077 5.00695567 17.47008114 +H 4.04416363 6.10752779 18.64507283 +H 4.83051572 4.56912326 18.2476341 +H 5.98103239 6.52756737 17.18494014 +H 4.32077878 7.40688088 16.73983437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 68, +label = "CC(O)[Pt] + N[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89828e-13,'m^2/(molecule*s)'), n=1.762, Ea=(249.322,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10064, dn = +|- 0.0123543, dEa = +|- 0.0778069 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 *3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04544433 1.64397722 12.66209388 +Pt 2.79454368 1.61828572 12.59981178 +Pt 5.66340899 1.64682632 12.62044717 +Pt 1.39722871 4.08897254 12.58680928 +Pt 4.24291992 4.11428257 12.56737566 +Pt 7.05623075 4.05131248 12.67921117 +Pt 2.84198526 6.53551554 12.56591086 +Pt 5.6911169 6.56120628 12.67652763 +Pt 8.45371766 6.52567604 12.60588544 +Pt -0.05244093 -0.02880779 14.96073504 +Pt 2.79045565 0.002927 15.13112307 +Pt 5.65465186 -0.06922419 14.81781679 +Pt 1.34667724 2.46745044 14.93147516 +Pt 4.16124033 2.50891992 14.81884186 +Pt 6.99078616 2.43343809 15.23644296 +Pt 2.77754626 4.89641183 14.94120097 +Pt 5.59473519 4.9041956 14.96461594 +Pt 8.44859074 4.88066824 14.95596862 +O 7.84365966 1.6257773 17.91087855 +C 5.03941229 1.29859389 17.70772987 +C 6.92340138 2.32993168 17.21389397 +H 4.52713438 2.08485809 17.17463413 +H 5.04767 1.31384372 18.79353666 +H 5.44391426 0.43925139 17.19870095 +H 6.64917321 3.22437641 17.777643 +H 8.16717503 0.89273576 17.34018635 +N 3.11905537 0.20340252 17.14961194 +H 2.39724958 0.74859196 17.62114229 +H 3.20531896 -0.69602078 17.62325517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 69, +label = "CC(C)[Pt] + CC(=O)[Pt] <=> CC(C)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.38301e-17,'m^2/(molecule*s)'), n=1.50338, Ea=(144.47,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01278, dn = +|- 0.00163663, dEa = +|- 0.0103074 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02719842 1.62086403 12.66895059 +Pt 2.83302306 1.62203806 12.56709423 +Pt 5.69347449 1.63286494 12.65490212 +Pt 1.41894827 4.07657771 12.57937188 +Pt 4.24784619 4.0789005 12.59144795 +Pt 7.06852374 4.03964161 12.65966893 +Pt 2.84940003 6.53358541 12.62348925 +Pt 5.64833972 6.53089129 12.60364654 +Pt 8.49670793 6.5284688 12.56462957 +Pt 0.00521695 -0.03766687 15.07708268 +Pt 2.82493707 -0.03362534 14.8994163 +Pt 5.64829779 -0.04214874 14.90871189 +Pt 1.42892373 2.41575829 14.88618825 +Pt 4.22230553 2.42401752 14.88957222 +Pt 7.08228301 2.44084119 15.24685434 +Pt 2.83116793 4.87761597 14.93486495 +Pt 5.63433621 4.90255904 14.9484955 +Pt 8.49806569 4.90124793 14.87786783 +C 8.02515692 3.38147476 17.98705096 +C 5.85963421 2.07459058 17.99845378 +C 7.10525569 2.44623301 17.2309209 +H 8.11452509 3.07844985 19.03736836 +H 7.56904682 4.38057965 17.97284641 +H 9.01672112 3.4752231 17.54545824 +H 5.36843793 1.18108652 17.61132011 +H 6.08211473 1.93158933 19.06275541 +H 5.14936065 2.90811149 17.91120505 +H 7.84387214 1.17345413 17.37703801 +O -0.95901377 -0.74104033 18.13173862 +C 1.23948125 0.2816508 18.30354385 +C -0.17734304 0.11706488 17.79639729 +H 1.17448065 0.48208084 19.37975964 +H 1.77884052 -0.65572187 18.15469399 +H 1.76618619 1.09269396 17.80539738 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 70, +label = "CC(C)[Pt] + N=[Pt] <=> CC(C)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76583e-11,'m^2/(molecule*s)'), n=0.794818, Ea=(145.094,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03434, dn = +|- 0.00434959, dEa = +|- 0.0273936 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,S} {14,D} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03454735 1.62063645 12.66101566 +Pt 2.83064365 1.62987281 12.57144375 +Pt 5.6927487 1.62274951 12.66969512 +Pt 1.3955434 4.07514871 12.56574422 +Pt 4.25896899 4.07174598 12.56687309 +Pt 7.07377687 4.05617938 12.62073926 +Pt 2.82633051 6.532267 12.59646074 +Pt 5.63139979 6.5707404 12.66059744 +Pt 8.51509461 6.57331605 12.66010002 +Pt 0.00648539 -0.0908748 15.05797883 +Pt 2.81501904 -0.0203828 14.97142166 +Pt 5.6236876 -0.08847521 15.05900948 +Pt 1.4075794 2.39718252 14.87435892 +Pt 4.24569173 2.39656651 14.89117185 +Pt 7.08231134 2.63203182 15.16060624 +Pt 2.82341802 4.77285543 14.85111004 +Pt 5.64472583 4.90396999 14.91912385 +Pt 8.48394725 4.91353388 14.91630072 +C 8.4137968 2.75173754 17.93551809 +C 5.90905061 2.928249 17.97354666 +C 7.12064089 2.44280909 17.21335631 +H 8.32593303 2.47075708 18.99376633 +H 8.62165059 3.83125599 17.90057727 +H 9.27754467 2.23381705 17.51045917 +H 5.98087122 2.63026064 19.02805004 +H 5.87276674 4.02822988 17.95021596 +H 4.96505881 2.55796264 17.56804693 +H 7.06008998 1.13482707 17.0425155 +N 7.0585776 -0.06739342 16.51168214 +H 7.0577115 -0.8633853 17.16160673 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 71, +label = "[Pt]=CCC#[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34917e-07,'m^2/(molecule*s)'), n=0.659192, Ea=(173.444,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03016, dn = +|- 0.0038285, dEa = +|- 0.0241118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04747075 1.64236211 12.63828969 +Pt 2.81373619 1.61877409 12.57918714 +Pt 5.68215535 1.64600366 12.62162211 +Pt 1.46261862 4.10304045 12.5964812 +Pt 4.28078096 4.05681118 12.67340582 +Pt 7.0925772 4.07779295 12.64502624 +Pt 2.88435559 6.4881736 12.60117079 +Pt 5.69581533 6.5051007 12.70367803 +Pt 8.49318175 6.55822661 12.58030682 +Pt 0.02766313 0.0661417 14.96834251 +Pt 2.85928906 0.02860439 15.05497837 +Pt 5.76943448 -0.03840863 14.83604592 +Pt 1.35521722 2.47773017 14.86326441 +Pt 4.19115034 2.34969263 14.95998372 +Pt 7.08663785 2.46450868 15.21079949 +Pt 2.85139593 4.95440223 15.18453193 +Pt 5.84651574 4.98339878 15.16831595 +Pt 8.61246601 4.95790385 14.86546048 +C 5.07180504 3.67518216 17.29473288 +C 6.45298129 3.60814697 16.76875568 +C 4.29646236 4.01543713 16.07772223 +H 4.90806415 4.22995944 18.22346729 +H 4.55775867 2.40922161 17.4284897 +H 7.25032287 3.87631239 17.4621467 +C 3.88539328 1.36896281 16.81562646 +H 2.93424929 1.49034611 17.33654706 +H 4.53118959 0.57687645 17.19722898 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 72, +label = "CC[Pt] + C=C(O)[Pt] <=> C=C(O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.13432e-09,'m^2/(molecule*s)'), n=-0.102995, Ea=(157.4,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00416, dn = +|- 0.000534579, dEa = +|- 0.00336677 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {14,S} +10 *2 C u0 p0 c0 {9,S} {11,D} {15,S} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {9,S} +15 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 *3 X u0 p0 c0 +15 *4 X u0 p0 c0 + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00988986 1.62230567 12.6508786 +Pt 2.82946028 1.67088223 12.55734372 +Pt 5.67782398 1.66654336 12.57615282 +Pt 1.40399962 4.10431763 12.56761554 +Pt 4.2836224 4.13986373 12.64307817 +Pt 7.05033986 4.1423212 12.68502122 +Pt 2.86165338 6.57372605 12.61202664 +Pt 5.65865387 6.53035001 12.68233108 +Pt 8.50936131 6.55088283 12.57118884 +Pt -0.0068841 0.10315451 15.10116006 +Pt 2.88697149 0.09558234 14.82800812 +Pt 5.67457276 0.06206191 14.90089955 +Pt 1.43615932 2.54114531 14.93547762 +Pt 4.2558487 2.50052266 14.85121396 +Pt 7.105528 2.51506469 14.91635075 +Pt 2.80366564 4.94888565 14.86469503 +Pt 5.70360393 4.95665992 15.46082429 +Pt 8.53525287 4.96320041 14.9595443 +C 5.82135683 4.28285172 19.03240791 +C 5.13543013 4.13321246 17.68907835 +H 5.55705354 5.19924377 19.56020978 +H 6.90931062 4.22398911 18.95429256 +H 5.49761875 3.43436683 19.64958038 +H 4.06040946 4.284496 17.71120708 +H 5.37097923 3.16323131 17.252074 +O 6.67191329 6.62954275 17.67945339 +C 4.40318598 7.01336898 17.17307452 +C 5.58996527 6.18931178 17.01320398 +H 3.49132814 6.48269121 17.43365466 +H 4.56335593 7.91397637 17.76648333 +H 7.47470174 6.19070472 17.3299556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 73, +label = "NC[Pt] + CC#[Pt] <=> NC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.43677e-13,'m^2/(molecule*s)'), n=1.58717, Ea=(269.403,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01143, dn = +|- 0.00146384, dEa = +|- 0.00921924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04994776 1.62400708 12.65713154 +Pt 2.78054466 1.66186701 12.57603795 +Pt 5.60942007 1.65954917 12.5887349 +Pt 1.3694389 4.10793745 12.57237088 +Pt 4.20928065 4.12773257 12.64899531 +Pt 7.01145813 4.12583193 12.62581039 +Pt 2.81214706 6.58557941 12.67601981 +Pt 5.59596902 6.5539553 12.6611278 +Pt 8.45387326 6.55573144 12.57313982 +Pt -0.1391908 0.06752648 15.12659826 +Pt 2.75966757 0.04172656 14.8770314 +Pt 5.50785314 0.05247854 14.93429261 +Pt 1.33119823 2.54263228 14.93336531 +Pt 4.12526173 2.48226532 14.92686921 +Pt 6.9627003 2.52297729 14.90432887 +Pt 2.68961252 4.92274592 14.94638341 +Pt 5.5995963 4.88036609 15.12113231 +Pt 8.41170509 4.95335671 14.93747486 +N 4.85172458 4.11020064 17.95857255 +C 5.58750687 5.01191603 17.20306931 +H 6.59196929 5.14059673 17.61349709 +H 5.08172454 6.09901522 17.20875652 +H 5.3552023 3.44725974 18.53128207 +H 4.0018483 3.74007357 17.54993712 +C -0.61182633 0.40740767 18.21393284 +C -0.02548445 0.00222071 16.9325587 +H -1.49637038 1.03340927 18.04345023 +H -0.89737365 -0.4780911 18.7975875 +H 0.13000292 0.96804074 18.79745722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 74, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06434e-16,'m^2/(molecule*s)'), n=1.56951, Ea=(164.743,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01394, dn = +|- 0.00178417, dEa = +|- 0.0112366 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01810114 1.62391778 12.65402259 +Pt 2.83515439 1.61696807 12.57461685 +Pt 5.68894645 1.62728326 12.64674258 +Pt 1.41694374 4.07573007 12.59087648 +Pt 4.25068281 4.0745946 12.59685886 +Pt 7.07790932 4.04182298 12.66662302 +Pt 2.8449465 6.52495648 12.60927384 +Pt 5.65996249 6.52602022 12.59419893 +Pt 8.49433533 6.51916087 12.57743934 +Pt 0.0143266 -0.03643119 15.00389882 +Pt 2.83924994 -0.03857656 14.92651526 +Pt 5.65473309 -0.05909118 14.91233329 +Pt 1.44407592 2.42244979 14.90031419 +Pt 4.23228377 2.4153177 14.90568953 +Pt 7.08617276 2.42194219 15.17246186 +Pt 2.84239516 4.87084536 14.94428026 +Pt 5.65144219 4.90795972 14.94179266 +Pt 8.51585769 4.89111803 14.93969264 +C 5.87049807 2.39913684 17.93190692 +C 7.09998427 2.47694501 17.15050295 +C 5.5682213 3.30207197 18.88623342 +H 5.16126367 1.61572507 17.67947954 +H 7.86908765 3.13078807 17.57445337 +H 7.73818545 1.24509028 17.38921918 +H 4.61357877 3.28583174 19.39861369 +H 6.2463695 4.11166628 19.13726325 +O -0.94887651 -0.65677553 18.26225724 +C 1.19865174 0.49905128 18.36563419 +C -0.21544268 0.22466237 17.91662361 +H 1.80894677 -0.38518167 18.16612545 +H 1.62352355 1.36326827 17.85921525 +H 1.16407811 0.67003906 19.44806899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 75, +label = "[Pt]CCC#[Pt] + OO[Pt] <=> [Pt]=CCC#[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.19434e-13,'m^2/(molecule*s)'), n=1.55027, Ea=(124.271,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01267, dn = +|- 0.00162264, dEa = +|- 0.0102194 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00258379 1.65565962 12.60402994 +Pt 2.86902399 1.62430231 12.65702376 +Pt 5.68603701 1.63682184 12.62597858 +Pt 1.44042315 4.07450007 12.56867681 +Pt 4.29191187 4.07721468 12.66591378 +Pt 7.07138251 4.08011932 12.66700659 +Pt 2.85296469 6.52399537 12.56491569 +Pt 5.69852584 6.51517882 12.64023751 +Pt 8.50044861 6.53833061 12.59728473 +Pt 0.02418528 0.01723088 14.86087118 +Pt 2.89675731 0.01809718 14.993603 +Pt 5.72304361 -0.05792392 14.89285954 +Pt 1.44971175 2.45076132 14.95587845 +Pt 4.24849192 2.40195446 15.08340028 +Pt 7.18050013 2.38805676 15.09746256 +Pt 2.80834623 4.89114349 14.9104668 +Pt 5.63944052 4.95685147 15.18515142 +Pt 8.55489429 4.8781816 14.88113203 +C 5.67791657 3.61147347 17.60900056 +C 5.44272663 5.05222567 17.19935258 +C 5.71755546 3.08858834 16.18370938 +H 4.88458498 3.15987857 18.21760377 +H 6.64207925 3.44785807 18.10361368 +H 4.55297009 5.5396948 17.61046791 +H 6.49292514 6.25859996 17.40029015 +O 2.52907004 0.80093395 18.19254625 +O 2.94727578 -0.29198216 17.29391883 +H 1.92548723 1.30455318 17.60703452 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 76, +label = "C[Pt] + C=C=[Pt] <=> C=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.60368e-14,'m^2/(molecule*s)'), n=1.72272, Ea=(171.108,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01947, dn = +|- 0.0024843, dEa = +|- 0.015646 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *1 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 *3 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01403795 1.61103447 12.61500998 +Pt 2.82958257 1.61206121 12.61750589 +Pt 5.66762152 1.60587155 12.58380729 +Pt 1.42230021 4.0315758 12.62640662 +Pt 4.2777734 4.071887 12.65114827 +Pt 7.05996774 4.07233907 12.65145313 +Pt 2.85608647 6.52429128 12.63305526 +Pt 5.67051664 6.49746629 12.63493074 +Pt 8.48264809 6.52531701 12.63332033 +Pt -0.00137534 -0.05456013 15.0233341 +Pt 2.86867559 -0.05358322 15.0247081 +Pt 5.67934673 -0.0438351 14.94363543 +Pt 1.42445789 2.50085224 15.09935928 +Pt 4.26549908 2.38672669 14.91127425 +Pt 7.08448065 2.38654636 14.90533382 +Pt 2.82428396 4.86567953 14.93441641 +Pt 5.67326609 4.83261444 15.15283742 +Pt 8.52929425 4.86990258 14.93177047 +C 5.66691794 5.14013637 17.07008667 +H 6.59260113 5.02201953 17.63522937 +H 4.73426572 5.04284318 17.62695062 +H 5.68198832 6.66737174 17.12052462 +C 1.42373456 1.65046345 17.0495229 +C 1.43765754 0.32893355 16.41563142 +H 0.51023411 1.92053386 17.58206914 +H 2.32844987 1.93827384 17.58800373 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 77, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.57567e-15,'m^2/(molecule*s)'), n=2.43856, Ea=(-11.5875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0198, dn = +|- 0.00252649, dEa = +|- 0.0159118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *4 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01173287 1.623781 12.64294786 +Pt 2.83896204 1.65335942 12.57748287 +Pt 5.67368408 1.65358343 12.59483027 +Pt 1.41616358 4.1024861 12.56473633 +Pt 4.2728534 4.11912495 12.64001711 +Pt 7.06763985 4.12251082 12.63656069 +Pt 2.8510553 6.56775794 12.63245631 +Pt 5.65743345 6.55574567 12.68083602 +Pt 8.50218483 6.55668007 12.58689934 +Pt -0.00947465 0.07215366 15.0937976 +Pt 2.87298812 0.05688401 14.92915734 +Pt 5.65070051 0.04944753 14.94132399 +Pt 1.45215916 2.51865928 14.92259247 +Pt 4.25186109 2.47696901 14.92182817 +Pt 7.09542308 2.50443747 14.9212754 +Pt 2.81052396 4.93560298 14.9015454 +Pt 5.69698238 4.91777157 15.09392387 +Pt 8.53246341 4.95064422 14.93993189 +N 5.63283549 5.06317081 17.19421105 +N 5.09644043 4.00798403 17.96631002 +H 6.59822735 5.18515087 17.50141442 +H 4.95193814 6.14396486 17.32800484 +H 5.62941129 3.14835203 17.82885432 +H 4.14022075 3.83874315 17.65878822 +O 0.47496649 0.98574419 17.93529114 +N 0.00735449 -0.13709867 17.16124187 +H -0.95681158 -0.22155904 17.48997868 +H 1.33825556 1.19708121 17.53149066 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 78, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.35073e-17,'m^2/(molecule*s)'), n=1.28269, Ea=(131.517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01562, dn = +|- 0.00199711, dEa = +|- 0.0125778 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 *2 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07172547 1.68218582 12.62797781 +Pt 2.90571482 1.71535544 12.6042516 +Pt 5.72700148 1.71352113 12.62088335 +Pt 1.47787244 4.16728503 12.58679142 +Pt 4.30152612 4.14624539 12.63993319 +Pt 7.13729803 4.17794509 12.56948089 +Pt 2.88149125 6.64825744 12.67394935 +Pt 5.68469279 6.62769237 12.61801965 +Pt 8.57465977 6.62050258 12.59965969 +Pt 0.06962625 0.15772576 15.23418233 +Pt 2.91507263 0.12862449 14.86990919 +Pt 5.76861103 0.21605694 15.11389615 +Pt 1.52852014 2.61250944 14.90783911 +Pt 4.35908897 2.58395797 15.05607555 +Pt 7.23236457 2.65349338 14.86395621 +Pt 2.92455956 5.06067395 14.92771192 +Pt 5.77513414 5.06701892 14.90627734 +Pt 8.61333061 5.07943357 14.93660107 +C 5.57151499 0.93571961 17.2430331 +C 6.86357021 1.21192315 17.82816217 +C 4.64023425 2.09830642 17.08171375 +H 5.08739771 0.01996582 17.58867904 +H 7.01720599 0.76405308 18.80591696 +H 7.23300868 2.23124451 17.7481558 +H 3.63887699 1.8747803 17.45250657 +H 5.03203102 3.02028015 17.51403751 +O 1.04471639 1.02345977 17.75789072 +C -0.02759663 -1.10829441 18.06942393 +C 0.16768301 0.24751188 17.38431303 +H 0.82771605 -1.74735375 17.83905461 +H -0.05405023 -0.93691368 19.15049361 +H -0.94655809 -1.59557541 17.74590745 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 79, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48817e-18,'m^2/(molecule*s)'), n=2.67851, Ea=(162.407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02702, dn = +|- 0.00343454, dEa = +|- 0.0216306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {16,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01413345 1.59293416 12.67698429 +Pt 2.81266357 1.58903447 12.61317482 +Pt 5.68885265 1.59479986 12.66505666 +Pt 1.41527459 4.01294254 12.62315614 +Pt 4.24920286 4.03118529 12.59931047 +Pt 7.0780332 4.00678603 12.64757511 +Pt 2.82774845 6.48065013 12.57986194 +Pt 5.66594459 6.48230908 12.57917456 +Pt 8.49422315 6.48613956 12.56869553 +Pt 0.00979427 -0.12567452 14.89225879 +Pt 2.83665977 -0.11933142 14.91625171 +Pt 5.65719849 -0.1309418 14.91206513 +Pt 1.44421539 2.35072209 15.09848814 +Pt 4.22345921 2.33366305 14.93692526 +Pt 7.07597469 2.35529602 15.20577668 +Pt 2.83978709 4.79459485 14.92763779 +Pt 5.65466916 4.81343022 14.93846444 +Pt 8.50317141 4.82198919 14.90425075 +C 6.57471438 1.50327703 18.12170884 +C 6.94323709 1.75847443 19.59320327 +C 7.14189626 2.50537235 17.15685061 +H 6.83553441 0.48281791 17.82181306 +H 5.47962243 1.56784359 18.00103244 +H 8.00510002 1.57943997 19.77174757 +H 6.3766803 1.08470385 20.24014711 +H 6.71417479 2.7855343 19.8901324 +H 7.20684062 3.53056472 17.53672242 +H 8.62243196 2.29409301 17.25734278 +O 1.6606164 3.50131996 17.96371767 +O 1.80586843 1.20629513 17.94993028 +C 1.31708382 2.24039964 17.52427007 +H 2.46171775 3.40234911 18.51028994 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 80, +label = "C=C=C[Pt] + O=C(O)O[Pt] <=> C=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.09599e-12,'m^2/(molecule*s)'), n=1.47004, Ea=(97.1584,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00869, dn = +|- 0.00111469, dEa = +|- 0.00702031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0139902 1.64528743 12.54857967 +Pt 2.84566284 1.61424995 12.63198486 +Pt 5.65752079 1.62124836 12.5851221 +Pt 1.45375554 4.09331483 12.67105964 +Pt 4.24011305 4.06366415 12.65114703 +Pt 7.05567827 4.09006403 12.64076841 +Pt 2.84096706 6.50626258 12.59206094 +Pt 5.67627116 6.48775814 12.63118745 +Pt 8.48783497 6.52371899 12.57633705 +Pt 0.01997584 0.02808926 14.85162598 +Pt 2.83272652 -0.04146488 14.9587147 +Pt 5.65549311 -0.05709793 14.8734482 +Pt 1.41018831 2.39638289 14.95076846 +Pt 4.23277394 2.32785221 15.00512005 +Pt 7.13976961 2.38887221 14.8732568 +Pt 2.74508411 4.89020557 15.10878894 +Pt 5.6626026 4.93916693 15.11563355 +Pt 8.47518107 4.87711542 14.92254461 +C 3.22424032 5.23760305 17.23056325 +C 4.31626504 4.54209661 16.66782332 +C 4.93020644 3.3238041 16.59554417 +H 2.55840272 4.66692466 17.87563201 +H 3.29199854 6.3029819 17.42301913 +H 6.00022732 2.79285206 17.32790468 +O 7.23868399 4.20541424 18.81576156 +O 7.0557731 2.32903919 17.61981996 +O 9.11665106 3.06692231 18.19820949 +C 7.8955705 3.16553039 18.19566969 +H 7.9232522 4.77509041 19.20032 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 81, +label = "CC[Pt] + C=[Pt] <=> CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23154e-13,'m^2/(molecule*s)'), n=2.11558, Ea=(88.033,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02156, dn = +|- 0.00274845, dEa = +|- 0.0173097 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05961295 1.59394616 12.59846343 +Pt 2.87694941 1.6152274 12.55948718 +Pt 5.728693 1.60904498 12.58506866 +Pt 1.46768876 4.08307523 12.54737934 +Pt 4.31896835 4.07211116 12.61266036 +Pt 7.10861261 4.07306493 12.63645213 +Pt 2.93597366 6.54602776 12.65906762 +Pt 5.72347333 6.48217043 12.67707782 +Pt 8.57742315 6.52935394 12.56876313 +Pt 0.1824207 0.01462825 15.15496444 +Pt 2.99514529 -0.03944858 14.85832024 +Pt 5.79168401 -0.03871633 14.9502867 +Pt 1.53092898 2.45319007 14.85935862 +Pt 4.34145186 2.36380798 14.87632763 +Pt 7.20784961 2.3819173 14.90749861 +Pt 2.88380622 4.86977274 14.86074158 +Pt 5.7000049 4.86568638 15.12472648 +Pt 8.60671402 4.87249426 14.88129298 +C 4.37983933 4.48748366 17.85571607 +C 5.5942037 4.57684817 16.98464955 +H 3.51052358 5.00056762 17.43139866 +H 4.58135087 4.86125972 18.86508373 +H 4.09524788 3.42461852 17.94748961 +H 6.55546798 4.52407486 17.51302216 +H 5.62958138 6.71219178 17.41646112 +C 0.74000702 0.1927766 17.16287253 +H -0.16905946 0.16985245 17.75956218 +H 1.31187758 1.10452429 17.33954759 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 82, +label = "[Pt]CCC#[Pt] + CCO[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.68401e-12,'m^2/(molecule*s)'), n=0.549902, Ea=(100.37,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01192, dn = +|- 0.00152668, dEa = +|- 0.00961498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02076147 1.65542708 12.59087962 +Pt 2.84221692 1.64795017 12.61021751 +Pt 5.6471449 1.64248965 12.60931231 +Pt 1.43303019 4.0877906 12.63492963 +Pt 4.24394717 4.08865831 12.69276589 +Pt 7.02637435 4.06859514 12.66361392 +Pt 2.82622849 6.51832024 12.5884324 +Pt 5.65600147 6.50037276 12.61072006 +Pt 8.47652661 6.52272813 12.56354033 +Pt 0.00668106 -0.01361731 14.85810276 +Pt 2.83033706 -0.00319548 14.891615 +Pt 5.62737786 -0.0602076 14.85817001 +Pt 1.39783855 2.38570744 14.94453938 +Pt 4.19144178 2.39010127 15.07945261 +Pt 7.13863214 2.33578546 15.07582085 +Pt 2.72432039 4.86471206 15.0127385 +Pt 5.68823843 4.9543795 15.21747346 +Pt 8.45895141 4.87461844 14.87955194 +C 5.72760733 3.52205454 17.59823062 +C 5.59473187 5.00164232 17.2601841 +C 5.68668607 3.06061999 16.16128817 +H 4.89217936 3.11651935 18.18274985 +H 6.66787757 3.24746802 18.0951094 +H 6.26090556 5.69644372 17.77760615 +H 4.0744972 5.22821279 17.31288479 +O 2.99759716 5.05465318 17.22858536 +C 2.18692389 5.81202306 18.16372431 +C 1.13604274 4.91224219 18.79373672 +H 2.8675975 6.21454602 18.92309948 +H 1.72715156 6.65729353 17.63874609 +H 0.49483125 4.47900636 18.02231134 +H 1.60423527 4.09824554 19.35291082 +H 0.51054475 5.49196623 19.47997242 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 83, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61596e-08,'m^2/(molecule*s)'), n=0.457928, Ea=(142.291,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03203, dn = +|- 0.00406204, dEa = +|- 0.0255826 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07017838 1.58057916 12.56302443 +Pt 2.88503756 1.63404418 12.69440586 +Pt 5.65517309 1.62949794 12.59081797 +Pt 1.40738756 4.07443987 12.5701622 +Pt 4.25382538 4.08091433 12.62988104 +Pt 7.0615462 4.12091106 12.58612499 +Pt 2.84962064 6.55342015 12.62572733 +Pt 5.63398463 6.48334741 12.78752242 +Pt 8.50177981 6.55622489 12.61315859 +Pt -0.00705703 -0.03429518 15.22926537 +Pt 2.79467513 -0.02280548 15.00119033 +Pt 5.61463203 -0.01380951 15.0294954 +Pt 1.43599815 2.46673202 14.94389869 +Pt 4.17300444 2.46735864 15.09266713 +Pt 7.17778686 2.44464892 14.7536701 +Pt 2.7573575 4.91167626 14.87057552 +Pt 5.63021699 4.84018384 15.22443673 +Pt 8.47222733 4.92040946 14.90172399 +N 5.09967152 3.41924022 16.67119928 +C 4.2885628 3.89975308 17.79937383 +H 4.92974586 4.50541154 18.45268632 +H 3.42415256 4.49970611 17.50119819 +H 3.93183651 3.03111893 18.36722633 +N 6.74403937 1.52208921 17.36850698 +C 7.06853149 1.02898573 16.19659558 +H 6.81707768 0.97652155 18.22153992 +H 6.00223848 2.47712335 17.19891732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 84, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.15761e-07,'m^2/(molecule*s)'), n=0.524862, Ea=(120.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01684, dn = +|- 0.00215178, dEa = +|- 0.0135519 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03156339 1.6555852 12.70526469 +Pt 2.82949856 1.67206491 12.56385613 +Pt 5.69304454 1.66279963 12.61493109 +Pt 1.46916326 4.15104548 12.63003925 +Pt 4.2630301 4.145365 12.59038532 +Pt 7.11428088 4.11297344 12.64020858 +Pt 2.88545173 6.55532705 12.70816734 +Pt 5.64518881 6.60496285 12.63295317 +Pt 8.51480946 6.57078704 12.56700469 +Pt -0.00643186 0.16061531 15.26010111 +Pt 2.89185757 0.07723188 14.872642 +Pt 5.69590537 0.02321329 14.8976322 +Pt 1.42690818 2.5392135 14.88131206 +Pt 4.24951819 2.48170482 14.86549054 +Pt 7.06520747 2.62160671 15.13021412 +Pt 2.92636198 4.93484434 15.32875921 +Pt 5.74487106 5.06173868 14.95417377 +Pt 8.62040424 5.01324438 14.94341688 +C 5.19062922 3.5533103 17.43294983 +C 6.62359951 3.09875693 17.04189493 +C 4.52988183 3.99085962 16.13729279 +H 4.61377587 2.73474544 17.88756458 +H 5.23205567 4.3770782 18.15921645 +H 7.39710419 3.70622721 17.52709556 +O 1.15219807 0.26980445 17.84228538 +C -1.2055455 0.59426748 17.98690255 +C -0.03864406 0.29279282 17.20356568 +H -2.12271149 0.10142021 17.66880593 +H -1.06569516 0.58997631 19.07293128 +H -1.53337675 1.79719234 17.60491818 +H 1.02550636 0.38071823 18.80374784 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 85, +label = "CC(C)[Pt] + N#[Pt] <=> CC(C)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73685e-13,'m^2/(molecule*s)'), n=1.69816, Ea=(165.316,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03043, dn = +|- 0.00386242, dEa = +|- 0.0243254 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 N u0 p1 c0 {13,T} +13 *2 X u0 p0 c0 {12,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03545464 1.61450598 12.6683394 +Pt 2.83043172 1.61688822 12.56617147 +Pt 5.69603772 1.61453414 12.66809437 +Pt 1.41088167 4.06879214 12.5655053 +Pt 4.24973596 4.0686404 12.56541088 +Pt 7.07716819 4.03275817 12.62562801 +Pt 2.83048864 6.53326976 12.62582367 +Pt 5.64091924 6.54536442 12.61831507 +Pt 8.51266929 6.54481721 12.61794786 +Pt 0.11496683 -0.11654832 15.04513942 +Pt 2.82918514 -0.05584917 14.93251819 +Pt 5.54392535 -0.1168517 15.04147552 +Pt 1.44200886 2.40727793 14.87174174 +Pt 4.21765157 2.40735548 14.87217574 +Pt 7.07706947 2.58404612 15.28664162 +Pt 2.82996193 4.81985402 14.87549666 +Pt 5.66269055 4.86844226 14.88472048 +Pt 8.4898254 4.86849118 14.88521256 +C 8.36308003 2.84726798 18.07094178 +C 5.79709895 2.86322009 18.07164455 +C 7.07784504 2.54723872 17.36001171 +H 8.28203789 2.58845531 19.13358998 +H 8.58513317 3.92306119 18.00088518 +H 9.21888348 2.32158713 17.63666657 +H 5.87455573 2.60272266 19.13402669 +H 5.58884173 3.94204069 18.00227661 +H 4.93434112 2.34933852 17.63680559 +H 7.07317842 1.09865369 17.1395432 +N 7.07488311 0.60651388 16.0475813 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 86, +label = "[Pt]CCC#[Pt] + O=C(O)[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46484e-09,'m^2/(molecule*s)'), n=-0.306024, Ea=(215.529,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02416, dn = +|- 0.0030763, dEa = +|- 0.0193745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02041378 1.67799684 12.59661742 +Pt 2.84723359 1.66910364 12.6153799 +Pt 5.65802382 1.65758681 12.62293569 +Pt 1.41944459 4.10225703 12.6024396 +Pt 4.25435713 4.1015674 12.68011839 +Pt 7.03812028 4.10577251 12.68893642 +Pt 2.8308601 6.53612081 12.58690136 +Pt 5.66143572 6.51926244 12.62815859 +Pt 8.48469263 6.54419869 12.57646972 +Pt 0.00138969 0.05595918 14.86347744 +Pt 2.83140423 0.04017279 14.90082742 +Pt 5.64634855 -0.02243249 14.8828549 +Pt 1.42074397 2.47443186 14.94341434 +Pt 4.18605975 2.4159635 15.0862379 +Pt 7.15221165 2.40742775 15.07649753 +Pt 2.77568091 4.94816816 15.01456717 +Pt 5.63968629 5.01962903 15.2377641 +Pt 8.52356778 4.92527758 14.92479088 +C 5.69656925 3.58590186 17.58424444 +C 5.48324332 5.03574823 17.21895418 +C 5.68105864 3.07005671 16.16168811 +H 4.92605715 3.13879271 18.22330841 +H 6.67206974 3.43017941 18.0634516 +H 5.83421783 5.85830458 17.84303518 +H 4.0528765 5.22896053 17.3333195 +O 2.48268834 4.13789093 18.21570231 +O 2.4199039 6.42229494 18.03515007 +C 2.87610203 5.34606081 17.72964091 +H 1.69694871 4.29011531 18.77459301 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 87, +label = "[Pt]CCC#[Pt] + N[Pt] <=> [Pt]=CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.1043e-08,'m^2/(molecule*s)'), n=0.655444, Ea=(124.412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02025, dn = +|- 0.00258262, dEa = +|- 0.0162653 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02391035 1.66419254 12.60186197 +Pt 2.83919353 1.61615592 12.68048646 +Pt 5.65269622 1.6468585 12.62741573 +Pt 1.41013754 4.08224468 12.56417747 +Pt 4.25289413 4.08270291 12.65241878 +Pt 7.03909307 4.0894031 12.66262209 +Pt 2.82896737 6.53535334 12.56094397 +Pt 5.6770418 6.52736526 12.66721237 +Pt 8.46739524 6.54894779 12.60844737 +Pt -0.02935275 0.0411561 14.8644668 +Pt 2.84154951 0.06227523 15.08428767 +Pt 5.67606006 -0.03206266 14.88839571 +Pt 1.39464687 2.49421633 14.9447425 +Pt 4.21036727 2.44665014 15.09064522 +Pt 7.1298107 2.41831256 15.08600804 +Pt 2.76115977 4.92734208 14.90492855 +Pt 5.59288658 4.97585116 15.16382142 +Pt 8.50880469 4.90822965 14.87910976 +C 5.69891679 3.64459831 17.61733822 +C 5.42145956 5.0973871 17.24982664 +C 5.68737903 3.15983326 16.18285685 +H 4.94530489 3.159433 18.25010458 +H 6.69036499 3.48753791 18.05681147 +H 4.43009463 5.43984807 17.56554909 +H 6.38048319 6.19734914 17.35003048 +N 2.82626919 -0.16437879 17.16939954 +H 2.42415248 0.65900566 17.61947157 +H 3.769918 -0.29174766 17.53849536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 88, +label = "[Pt]CCC#[Pt] + O=CC[Pt] <=> O=CC=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66737e-15,'m^2/(molecule*s)'), n=1.79645, Ea=(208.964,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02959, dn = +|- 0.00375658, dEa = +|- 0.0236588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *1 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {13,D} +12 *3 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04430151 1.6919643 12.62526884 +Pt 2.8366186 1.69193403 12.57531974 +Pt 5.66286196 1.68355638 12.67541702 +Pt 1.42932059 4.12052635 12.56857076 +Pt 4.2746471 4.1057067 12.71777219 +Pt 7.03965799 4.1219129 12.65251594 +Pt 2.79511087 6.57922155 12.61703015 +Pt 5.61996827 6.51592159 12.59767275 +Pt 8.49239533 6.58462512 12.57003066 +Pt -0.01106577 0.08773222 14.88288734 +Pt 2.75531138 0.05942699 14.8075142 +Pt 5.66748388 0.07102879 14.96890549 +Pt 1.39067351 2.52742296 14.93215066 +Pt 4.08370701 2.43469967 15.03577388 +Pt 7.18289918 2.54417066 15.10519642 +Pt 2.83113911 4.96324957 14.93781819 +Pt 5.63395797 5.05755958 15.34630117 +Pt 8.54534281 4.9999542 14.83519326 +C 6.83462661 4.4964662 17.74881356 +C 5.83442119 5.60668048 17.39453202 +C 6.47624111 3.63042082 16.56332607 +H 6.66567414 4.01266879 18.71952573 +H 7.87143612 4.8432957 17.70206604 +H 4.85135931 5.48466375 17.84744141 +H 6.19852802 6.62744128 17.48900873 +O 5.38013836 0.11174619 17.17605517 +C 4.26377104 2.2456682 17.04917498 +C 4.6910707 1.04427261 17.68978242 +H 3.63487038 2.89423782 17.66138764 +H 5.47666532 2.88827232 16.9849611 +H 4.46583438 0.93146855 18.76201504 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 89, +label = "C[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21833e-08,'m^2/(molecule*s)'), n=0.496821, Ea=(286.785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06348, dn = +|- 0.00793009, dEa = +|- 0.0499435 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00955648 1.52136438 12.64709769 +Pt 2.83663262 1.54270805 12.59718382 +Pt 5.67120199 1.54373217 12.59353049 +Pt 1.4141173 3.99046732 12.58432433 +Pt 4.25284687 3.99421997 12.59237015 +Pt 7.08858403 3.99484179 12.58655467 +Pt 2.85283624 6.45138213 12.63464474 +Pt 5.64405743 6.45635989 12.66113142 +Pt 8.49638499 6.44752512 12.58623895 +Pt 0.06484105 -0.22442507 15.1051185 +Pt 2.88547846 -0.20358071 14.94236626 +Pt 5.66024913 -0.20946997 14.910431 +Pt 1.45967791 2.26655136 14.94591408 +Pt 4.27497894 2.24479557 14.94098206 +Pt 7.09455228 2.27268047 14.93810107 +Pt 2.83612617 4.66843577 14.9084014 +Pt 5.70330412 4.67281503 14.92045829 +Pt 8.52217149 4.69417177 14.94706489 +C 5.21547937 5.77805175 18.44105968 +H 6.1448685 6.15573308 18.03734751 +H 4.96294286 6.08479749 19.45047462 +H 4.99454667 4.74451836 18.17857861 +O -0.51449288 1.77537186 18.60618089 +C -0.26699539 -0.16556881 17.04107058 +C -0.32185142 0.90166714 17.84880471 +H -0.16583961 -1.16073512 17.70914522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 90, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44142e-14,'m^2/(molecule*s)'), n=1.57055, Ea=(99.1317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02557, dn = +|- 0.00325289, dEa = +|- 0.0204866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03467591 1.66622775 12.60991381 +Pt 2.82679519 1.70650593 12.59936776 +Pt 5.61772763 1.62208523 12.64339374 +Pt 1.33670364 4.12975657 12.66785605 +Pt 4.23021951 4.11575373 12.62529584 +Pt 7.0436903 4.09064068 12.61506013 +Pt 2.77439094 6.57307255 12.65071511 +Pt 5.62212609 6.54748734 12.58229685 +Pt 8.48651972 6.55753406 12.66891115 +Pt -0.03832502 0.04259557 14.93819966 +Pt 2.79411803 0.10894014 14.84651538 +Pt 5.60124642 -0.16728549 15.20320929 +Pt 1.39787257 2.44139949 14.96321927 +Pt 4.24882833 2.46962976 15.11185944 +Pt 7.0315244 2.33282209 14.96352617 +Pt 2.78004033 4.85500703 14.89941473 +Pt 5.55614517 5.07156112 14.96198951 +Pt 8.39849144 4.76829838 15.10701857 +C 5.98011324 4.21574901 16.96636352 +C 7.06286715 5.07371016 16.58134455 +C 5.7903031 2.88061047 16.45140231 +H 5.34095207 4.54244618 17.79049197 +H 7.20899935 5.95448995 17.20803173 +N 5.64493372 0.71981493 17.95758745 +C 5.71797837 -0.28696454 17.16480402 +H 5.73832686 0.58118586 18.96071668 +H 5.64599454 1.85444208 17.35261599 +H 5.83720927 -1.28737804 17.59171077 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 91, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> [Pt]CCC#[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.45157e-14,'m^2/(molecule*s)'), n=1.6572, Ea=(112.96,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01243, dn = +|- 0.00159111, dEa = +|- 0.0100208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01236872 1.66994707 12.6806774 +Pt 2.86068378 1.67396733 12.56525039 +Pt 5.72869153 1.66163381 12.6228759 +Pt 1.49811891 4.16121716 12.62815544 +Pt 4.28769388 4.14889625 12.59061872 +Pt 7.14187484 4.1192045 12.64075488 +Pt 2.91683434 6.56648262 12.71715912 +Pt 5.67779272 6.60775723 12.62999119 +Pt 8.54890795 6.58370044 12.57679677 +Pt 0.0368297 0.16692967 15.24688966 +Pt 2.93851425 0.08017391 14.88688916 +Pt 5.75910043 0.03439009 14.94336182 +Pt 1.46932913 2.54491088 14.87560815 +Pt 4.29745184 2.48203978 14.86288111 +Pt 7.12059604 2.65231225 15.10725747 +Pt 2.97225887 4.93630648 15.33458345 +Pt 5.77525761 5.06736992 14.95119659 +Pt 8.67350649 5.0286073 14.93693307 +C 5.23911142 3.52447753 17.43120619 +C 6.69387588 3.12125386 17.04619283 +C 4.57459084 3.98384902 16.14382041 +H 4.67490948 2.68027788 17.84907372 +H 5.2454656 4.32561252 18.18399185 +H 7.40504165 3.86498563 17.42940639 +N -0.59231977 0.92101169 18.00830365 +C 0.11356533 0.20020958 17.20428643 +H -0.42660145 0.84180158 19.00803809 +H -1.27130761 1.87010529 17.57419366 +H 0.83282322 -0.4914813 17.65440371 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 92, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5544e-08,'m^2/(molecule*s)'), n=0.454043, Ea=(97.1219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.0035694, dEa = +|- 0.02248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0143874 1.67680607 12.59961606 +Pt 2.84643668 1.70614052 12.6019872 +Pt 5.64083721 1.61346046 12.64263527 +Pt 1.36115235 4.12904766 12.66311688 +Pt 4.26044843 4.11492457 12.61477425 +Pt 7.06863525 4.09385417 12.62182408 +Pt 2.79763551 6.56663933 12.62963143 +Pt 5.65304591 6.53682821 12.57819956 +Pt 8.51296707 6.55272528 12.67625419 +Pt 0.01286145 0.05627794 14.8757425 +Pt 2.82531417 0.11407327 14.8502751 +Pt 5.6145962 -0.13493168 15.18661016 +Pt 1.44557876 2.4577789 14.9622671 +Pt 4.27306779 2.48959935 15.07935423 +Pt 7.08910699 2.34074295 14.96231092 +Pt 2.82507035 4.87749556 14.88593176 +Pt 5.60967086 5.08339154 14.98737703 +Pt 8.45910029 4.78361466 15.11626176 +C 6.06499551 4.22856215 16.99211197 +C 7.15960736 5.06744839 16.61250321 +C 5.82958543 2.93339319 16.39696463 +H 5.4547222 4.53032616 17.84700479 +H 7.33213137 5.92810212 17.25809306 +O 6.78664044 -0.81686351 17.75218613 +C 5.14927353 0.81102607 17.98619073 +C 5.82939334 -0.09990557 17.14664924 +H 4.11284084 1.03859238 17.76476486 +H 5.42549917 0.8032104 19.03952352 +H 5.57980058 1.9761733 17.30521113 +H 7.28470455 -1.32154642 17.06886625 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 93, +label = "CC(C)[Pt] + O=C[Pt] <=> CC(C)=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17669e-15,'m^2/(molecule*s)'), n=1.44677, Ea=(142.806,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01984, dn = +|- 0.00253101, dEa = +|- 0.0159403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04780005 1.65485849 12.67297531 +Pt 2.81023722 1.65242637 12.56706072 +Pt 5.66749029 1.66963499 12.65131288 +Pt 1.39885423 4.11011279 12.57625896 +Pt 4.22575917 4.11390634 12.5869313 +Pt 7.05192182 4.06880998 12.65772419 +Pt 2.82659945 6.57139255 12.62262642 +Pt 5.6273967 6.56771275 12.6017919 +Pt 8.47452016 6.5580041 12.56534664 +Pt -0.02775442 0.00428322 15.08976364 +Pt 2.78452807 0.039943 14.90445979 +Pt 5.60268891 0.02512804 14.90457941 +Pt 1.38993461 2.4863809 14.88270124 +Pt 4.18016332 2.4937867 14.88677497 +Pt 7.04903491 2.48254227 15.24879106 +Pt 2.78418893 4.94388977 14.93091368 +Pt 5.60530337 4.95480742 14.9265785 +Pt 8.45352375 4.96543948 14.88151555 +C 7.9995511 3.3429639 17.98475783 +C 5.85052302 2.01262634 17.98620022 +C 7.05211182 2.47264912 17.20463447 +H 7.5602252 4.35213675 18.01030657 +H 8.98751008 3.42868876 17.53227521 +H 8.09527034 2.99711536 19.01973135 +H 5.34357667 1.15408755 17.54511633 +H 6.11421856 1.79801843 19.02746168 +H 5.1295372 2.84318178 17.99198502 +H 7.94171371 1.06442492 17.39677071 +O 1.06697741 -0.0639051 18.00524024 +C -0.05545602 0.01968343 17.51608714 +H -0.81599409 -0.78042977 17.58693665 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 94, +label = "O=C(O)O[Pt] + OC[Pt] <=> OC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.21327e-19,'m^2/(molecule*s)'), n=2.69559, Ea=(109.727,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02505, dn = +|- 0.00318823, dEa = +|- 0.0200794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04610296 1.6489339 12.58200688 +Pt 2.78517084 1.66618024 12.56783019 +Pt 5.60833474 1.64732543 12.57682367 +Pt 1.32902996 4.11145078 12.6598511 +Pt 4.20634748 4.11115518 12.61811664 +Pt 7.03572115 4.11988502 12.65103505 +Pt 2.77322752 6.55071307 12.58592132 +Pt 5.60951358 6.54579397 12.58851582 +Pt 8.43945568 6.52319249 12.63672885 +Pt -0.13950236 0.04406461 14.89982773 +Pt 2.73098833 0.0530878 14.86368026 +Pt 5.54381756 0.04755348 14.9288112 +Pt 1.31951675 2.43672415 14.94349989 +Pt 4.11864666 2.46039755 14.94115911 +Pt 6.94813138 2.46685368 14.89254965 +Pt 2.71359311 4.93305825 14.9286762 +Pt 5.49095217 4.92684551 14.95739732 +Pt 8.44604593 4.89664202 15.18738686 +O 6.24180939 6.512842 19.05200791 +O 5.90227983 5.21786477 17.2802063 +O 4.32439033 6.75588843 17.83827406 +C 5.39382808 6.19956924 18.02831365 +H 5.82060134 7.22776738 19.55563135 +O 9.29198512 5.53798074 17.95984124 +C 8.47984629 4.75589248 17.21347852 +H 8.53825075 3.74371799 17.62709367 +H 7.1237128 5.10126646 17.25789476 +H 9.30878962 6.4488633 17.61025563 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 95, +label = "CCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.88612e-18,'m^2/(molecule*s)'), n=1.62372, Ea=(17.6473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01575, dn = +|- 0.00201297, dEa = +|- 0.0126776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.08581304 1.68693553 12.61741078 +Pt 2.88597336 1.70291801 12.64505137 +Pt 5.7083322 1.69735685 12.62017064 +Pt 1.47078602 4.11001576 12.6018299 +Pt 4.31196249 4.11329153 12.62311681 +Pt 7.12298632 4.14633183 12.63715708 +Pt 2.89770684 6.5951723 12.56137303 +Pt 5.72884179 6.56423993 12.63720694 +Pt 8.55406163 6.59118712 12.57711017 +Pt 0.12543169 0.12307249 14.93803259 +Pt 2.97726628 0.10664962 14.91680598 +Pt 5.81491881 0.0924696 14.90119949 +Pt 1.55052927 2.5626872 15.13541286 +Pt 4.38872929 2.52250297 15.06132703 +Pt 7.24684424 2.53865831 14.9164509 +Pt 2.95409621 5.04544439 14.84560454 +Pt 5.8099456 5.0248607 15.00902926 +Pt 8.6455051 5.01870525 14.8981312 +O 5.35269943 4.83981648 17.11606628 +C 6.29330171 5.16216331 18.16119616 +C 5.6052735 5.9940125 19.23868405 +H 6.69957203 4.22797976 18.57616871 +H 7.12786402 5.71463634 17.71995521 +H 5.20895852 6.91756193 18.80743051 +H 4.77660427 5.4432906 19.69017965 +H 6.31754726 6.25031896 20.02950603 +C 3.03126966 2.16405296 17.63078346 +C 4.31946065 2.43847923 17.16019908 +C 1.82841653 2.87366068 17.24338381 +H 2.90844008 1.35453376 18.35561121 +H 5.09305996 1.78740084 17.57291248 +H 4.79752958 3.70410506 17.20059296 +H 0.92152102 2.55751098 17.75771944 +H 1.94587767 3.96129875 17.25536769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 96, +label = "CC(O)[Pt] + CC=[Pt] <=> CC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15361e-10,'m^2/(molecule*s)'), n=0.419522, Ea=(178.462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00886, dn = +|- 0.00113602, dEa = +|- 0.0071546 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05976588 1.61741852 12.65745008 +Pt 2.76549386 1.65213886 12.59645143 +Pt 5.59772162 1.64631085 12.58563711 +Pt 1.35618381 4.10186844 12.59096591 +Pt 4.18159321 4.1029084 12.59310453 +Pt 7.02830437 4.11537639 12.56951107 +Pt 2.79609441 6.57257231 12.68257767 +Pt 5.58092102 6.5681983 12.65289761 +Pt 8.43885513 6.55228078 12.584521 +Pt -0.17413765 0.00127689 15.16943581 +Pt 2.73513039 0.03765037 14.9241996 +Pt 5.47554131 0.03412891 14.94934723 +Pt 1.28916437 2.52541613 14.94810273 +Pt 4.09536732 2.48783505 14.9455099 +Pt 6.90883053 2.52312085 14.86549095 +Pt 2.66082343 4.90517096 14.952427 +Pt 5.53664883 4.89668591 14.90999709 +Pt 8.34547538 4.94284461 14.96420128 +O 8.41565652 3.02771034 18.41224346 +C 6.77141829 1.61686017 19.45145069 +C 7.4132474 2.13513843 18.2011942 +H 6.17941413 2.41458303 19.91280565 +H 7.51627315 1.28688009 20.17826246 +H 6.09898802 0.79106848 19.20903613 +H 6.74453661 2.38278615 17.35867049 +H 8.67235961 3.43629461 17.55614748 +C 0.71809337 -0.6169448 18.0975911 +C 0.07350015 0.09515412 16.97358333 +H 1.30480084 0.08063272 18.70913568 +H -0.054701 -1.05969465 18.74195111 +H 1.36686904 -1.41168684 17.72018908 +H -0.56842559 1.10333613 17.56691985 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 97, +label = "CC[Pt] + OC=[Pt] <=> CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.21549e-12,'m^2/(molecule*s)'), n=1.29191, Ea=(86.7596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02108, dn = +|- 0.00268787, dEa = +|- 0.0169281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0095715 1.58389707 12.63225442 +Pt 2.83378082 1.61370591 12.5715017 +Pt 5.6706125 1.60355126 12.58703817 +Pt 1.41876097 4.06278277 12.57289769 +Pt 4.27407284 4.07443233 12.65703704 +Pt 7.05011925 4.07729348 12.65885588 +Pt 2.86173964 6.5180025 12.65412509 +Pt 5.64705657 6.49758142 12.67123948 +Pt 8.50178032 6.50655671 12.57501602 +Pt -0.0043855 -0.03107852 15.16365123 +Pt 2.85574383 -0.04275106 14.87733374 +Pt 5.65202004 -0.06298329 14.92891928 +Pt 1.43654575 2.40838383 14.92909153 +Pt 4.24878869 2.37198617 14.90571262 +Pt 7.09372473 2.38317393 14.90691073 +Pt 2.81140491 4.82625312 14.93494825 +Pt 5.67366729 4.85374765 15.19605922 +Pt 8.52786764 4.84377082 14.92850804 +C 5.11025861 4.00101427 18.09453058 +C 5.72659935 4.97017988 17.13467786 +H 4.14283749 3.62107944 17.7646167 +H 5.02605468 4.4326234 19.09755963 +H 5.79529884 3.14146045 18.15977093 +H 6.57720976 5.53081461 17.53425544 +H 4.80896519 6.19161374 17.33177001 +O -1.09450589 -0.00195185 17.93228527 +C 0.06968153 -0.08883504 17.20104471 +H 0.8022432 0.59825887 17.63473748 +H -1.8183782 -0.42876064 17.43586626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 98, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.07641e-07,'m^2/(molecule*s)'), n=0.742279, Ea=(224.504,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03711, dn = +|- 0.00469432, dEa = +|- 0.0295647 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *4 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02332637 1.66516973 12.6221806 +Pt 2.82864132 1.62091363 12.62139648 +Pt 5.67731578 1.6894211 12.63126257 +Pt 1.43904924 4.11015759 12.56525405 +Pt 4.28270895 4.10446969 12.63926369 +Pt 7.08777783 4.11912424 12.6377341 +Pt 2.8497481 6.55787686 12.5618467 +Pt 5.6976437 6.5381109 12.71352653 +Pt 8.47342138 6.59398962 12.63866545 +Pt 8.342e-05 0.06046102 14.92869555 +Pt 2.81332488 -0.01750149 15.21368959 +Pt 5.75489885 0.05984029 14.86940938 +Pt 1.43971399 2.52816789 14.88499256 +Pt 4.23221659 2.51641311 14.94271695 +Pt 7.18894014 2.55924471 15.11220267 +Pt 2.89024007 4.99867885 14.91262235 +Pt 5.73924292 4.89671118 15.17516733 +Pt 8.62700432 4.98387457 14.87600838 +C 5.49616576 2.97116432 17.52562773 +C 6.47017167 3.69825586 16.72248728 +C 4.47649281 2.39272732 16.83829529 +H 5.62634925 2.87687087 18.6027883 +H 7.26356466 4.17943456 17.3001051 +C 1.95131135 0.07032501 18.18865624 +C 2.82117979 0.36244974 17.03256482 +H 1.56462596 1.0151575 18.59484798 +H 1.11627315 -0.58923689 17.93715859 +H 2.56327653 -0.38358654 18.98236337 +H 3.68748663 1.3279647 17.25061196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 99, +label = "CC[Pt] + C#[Pt] <=> CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.19383e-14,'m^2/(molecule*s)'), n=1.53818, Ea=(175.394,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01201, dn = +|- 0.00153845, dEa = +|- 0.0096891 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,T} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01497395 1.64788555 12.60321103 +Pt 2.82395146 1.64671098 12.59711914 +Pt 5.65469015 1.65638079 12.60239443 +Pt 1.40450266 4.13370618 12.553023 +Pt 4.25849727 4.12244421 12.64633113 +Pt 7.04946899 4.11950217 12.65026061 +Pt 2.84527034 6.59039148 12.66003716 +Pt 5.65382496 6.54599635 12.65404264 +Pt 8.46259304 6.58818607 12.66025247 +Pt -0.01238668 0.0256256 15.09142304 +Pt 2.82520331 0.03437785 15.08738549 +Pt 5.64751195 0.03747803 14.96979276 +Pt 1.39757363 2.55086544 14.86900966 +Pt 4.22041429 2.46048053 14.92684655 +Pt 7.06625429 2.45805963 14.94453887 +Pt 2.77907957 4.93567521 14.91560074 +Pt 5.6372195 4.85019142 15.13606567 +Pt 8.50168136 4.9357647 14.93018973 +C 4.58805029 4.73315765 18.03430069 +C 5.69713587 5.0929608 17.09286105 +H 4.52031683 3.63716202 18.06593649 +H 3.61588781 5.10096447 17.69856508 +H 4.79190317 5.09279438 19.04870684 +H 6.70485187 5.05273423 17.51642963 +H 5.66781172 6.51723818 17.12032265 +C 1.40994662 0.22002708 16.49219473 +H 1.40458362 0.98094347 17.28166875 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 100, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06005e-14,'m^2/(molecule*s)'), n=1.7956, Ea=(171.224,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02089, dn = +|- 0.00266335, dEa = +|- 0.0167737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00762453 1.62856318 12.58911826 +Pt 2.84298554 1.63014354 12.58908879 +Pt 5.67339142 1.6307383 12.59615819 +Pt 1.42267704 4.12388864 12.55600418 +Pt 4.27274562 4.09116579 12.63386495 +Pt 7.06955816 4.09323249 12.6390143 +Pt 2.86799156 6.56507313 12.66156773 +Pt 5.67370353 6.52210923 12.63217894 +Pt 8.47803853 6.56947979 12.66238682 +Pt -0.00740228 -0.06051822 15.01459147 +Pt 2.87996261 -0.05706166 15.0193249 +Pt 5.6846465 -0.04677311 14.9613039 +Pt 1.43717783 2.50652173 14.84815551 +Pt 4.25300309 2.37617891 14.92916527 +Pt 7.11580691 2.37742934 14.92898951 +Pt 2.83671688 4.85319829 14.94712425 +Pt 5.68749075 4.73317655 15.06221511 +Pt 8.53447698 4.85973732 14.94713949 +C 5.69336546 4.79658009 17.49371356 +H 6.64766753 4.9423753 18.00253808 +H 5.57947441 3.73007271 17.29018173 +H 4.83897341 5.08560239 18.11306711 +N 1.43462813 -0.04666284 16.45711851 +H 1.4295121 0.77206475 17.07625082 +H 1.43298592 -1.40050618 16.86647788 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 101, +label = "C=CC[Pt] + C=C=C=[Pt] <=> C=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7961e-11,'m^2/(molecule*s)'), n=0.628676, Ea=(209.083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02274, dn = +|- 0.00289652, dEa = +|- 0.0182422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01149462 1.65563356 12.66368387 +Pt 2.86573555 1.65226186 12.56918917 +Pt 5.7098725 1.66464223 12.64502774 +Pt 1.45171255 4.11896688 12.57656624 +Pt 4.27774396 4.1093187 12.59353245 +Pt 7.10716249 4.07916262 12.65150902 +Pt 2.88765628 6.57598947 12.6572388 +Pt 5.66587071 6.57539493 12.64407243 +Pt 8.52761665 6.55814356 12.56494537 +Pt 0.05874475 0.02156425 15.1264495 +Pt 2.92093699 0.0400414 14.90412746 +Pt 5.68407603 0.01784877 14.92396442 +Pt 1.49132028 2.5107283 14.86828693 +Pt 4.27717644 2.49774862 14.9265285 +Pt 7.09672571 2.5060064 15.1467615 +Pt 2.87967801 4.92379905 14.94431323 +Pt 5.72489245 4.94487604 14.92939156 +Pt 8.56370374 4.96000979 14.92165426 +C 6.01759837 2.26714132 17.99486274 +C 7.19880294 2.44185598 17.15672621 +C 5.77550184 3.03906058 19.07324143 +H 5.30785127 1.49304987 17.71481432 +H 7.94498979 3.13066285 17.5646803 +H 7.836556 1.30468044 17.25084506 +H 4.87009839 2.91728292 19.656436 +H 6.45996853 3.82480021 19.37524092 +C 1.54059069 -0.02638995 19.25784657 +C 0.863704 0.11323808 18.13166557 +C 0.19560819 0.30400617 17.04935271 +H 1.23314762 -0.71928933 20.03580649 +H 2.44726278 0.54691424 19.4390439 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 102, +label = "NC[Pt] + O=C(O)[Pt] <=> NC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.36226e-20,'m^2/(molecule*s)'), n=2.74584, Ea=(144.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02761, dn = +|- 0.00350911, dEa = +|- 0.0221003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 N u0 p1 c0 {7,S} {10,S} {11,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02586028 1.61239369 12.62697192 +Pt 2.80361101 1.63586769 12.57286409 +Pt 5.64307263 1.6313447 12.59704549 +Pt 1.382602 4.08277895 12.57253124 +Pt 4.24590802 4.09519319 12.64438028 +Pt 7.03182383 4.09234764 12.65450751 +Pt 2.82482198 6.54757463 12.63307357 +Pt 5.61860655 6.52404543 12.6588869 +Pt 8.47149511 6.5318076 12.57904384 +Pt -0.07682574 0.0211464 15.13062653 +Pt 2.7782692 1.952e-05 14.8776729 +Pt 5.58894733 -0.01413615 14.92262785 +Pt 1.35901426 2.44703528 14.92795622 +Pt 4.17852166 2.42016236 14.91527509 +Pt 7.02711134 2.42465236 14.94742978 +Pt 2.7577632 4.87949053 14.8901339 +Pt 5.62189837 4.87161865 15.157988 +Pt 8.45618478 4.885046 14.93408991 +N 4.9910664 4.07615889 17.95145452 +C 5.59812803 5.00395588 17.17388054 +H 6.49111435 5.42607012 17.64294204 +H 4.86996572 6.19404412 17.13964603 +H 5.19363419 4.02253338 18.93968009 +H 4.16364457 3.59389349 17.62702889 +O -1.24107496 -0.47126159 17.82588749 +O 0.63753883 0.85098373 17.89096517 +C -0.00278412 -0.04160403 17.33907353 +H -1.45905748 0.12224382 18.56711681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 103, +label = "CC(C)[Pt] + C=[Pt] <=> C#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64684e-10,'m^2/(molecule*s)'), n=0.562978, Ea=(149.206,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04279, dn = +|- 0.00539776, dEa = +|- 0.0339949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 *3 H u0 p0 c0 {12,S} +15 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 C u0 p0 c0 {14,S} {15,T} +14 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01547449 1.64199107 12.67309323 +Pt 2.8604251 1.63761793 12.59992629 +Pt 5.74119966 1.6391941 12.66200125 +Pt 1.45263068 4.06830484 12.60348208 +Pt 4.28212646 4.08107749 12.57909671 +Pt 7.12582287 4.03694842 12.66583515 +Pt 2.88081213 6.54014906 12.6053249 +Pt 5.68843677 6.53495609 12.60081491 +Pt 8.53184424 6.53115488 12.56127044 +Pt 0.0540638 -0.06516246 15.0112424 +Pt 2.94072372 -0.03514766 14.89260256 +Pt 5.70597597 -0.04288172 14.92483562 +Pt 1.51316086 2.48027233 15.00502002 +Pt 4.32512606 2.44175328 14.88328585 +Pt 7.02039768 2.51091085 15.56374681 +Pt 2.8970755 4.89402611 14.91579027 +Pt 5.73395983 4.87881729 14.88822064 +Pt 8.57289784 4.93010309 14.92345027 +C 7.4042928 3.73605114 18.54920149 +C 6.10508496 1.52884519 18.53921569 +C 6.44532244 2.81874992 17.80491027 +H 6.93083792 4.01971312 19.49889068 +H 7.62069804 4.64692913 17.99027645 +H 8.35293725 3.24821017 18.7933675 +H 6.98848466 0.92540559 18.77033227 +H 5.63834578 1.79951053 19.49622667 +H 5.40311853 0.90955077 17.98021304 +H 5.54202613 3.35102442 17.51564902 +C 8.85237947 1.45113029 16.23570781 +H 9.20580691 1.26361775 17.25884579 +H 7.69250918 2.06813953 16.95807499 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 104, +label = "CC[Pt] + OCO[Pt] <=> CC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.10797e-18,'m^2/(molecule*s)'), n=1.69307, Ea=(56.2075,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01958, dn = +|- 0.00249831, dEa = +|- 0.0157343 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04662765 1.64034298 12.64756135 +Pt 2.87128075 1.67113704 12.57850956 +Pt 5.71338985 1.68104473 12.57519852 +Pt 1.44302065 4.11211352 12.56799076 +Pt 4.30648922 4.13040151 12.60941725 +Pt 7.09297534 4.15385477 12.65583224 +Pt 2.883061 6.5795026 12.5899652 +Pt 5.69339039 6.55580114 12.68614981 +Pt 8.53125013 6.57198296 12.5737809 +Pt 0.0787356 0.16088299 15.0198585 +Pt 2.95933014 0.09901079 14.90302966 +Pt 5.75085516 0.09502438 14.88050634 +Pt 1.55246265 2.56665028 14.93526931 +Pt 4.35179993 2.51872948 14.90425344 +Pt 7.19094775 2.56091692 14.92331428 +Pt 2.93308275 4.97527605 14.8564051 +Pt 5.84034862 4.94511475 15.17800396 +Pt 8.64484263 5.00135937 14.93163425 +C 6.8350383 4.98593927 18.1104824 +C 5.65999428 4.89705056 17.1763795 +H 6.46827265 5.10787451 19.13915889 +H 7.50786713 5.81433449 17.88200161 +H 7.4217683 4.05535838 18.09281978 +H 4.92116745 4.15489569 17.50066399 +H 5.00173643 6.09790346 17.20372618 +O 2.45302856 6.37728642 18.13872931 +O 4.47761377 7.19343632 17.17363353 +C 3.44066947 7.37616819 18.14904574 +H 3.02933879 8.37773096 17.97262402 +H 3.91079951 7.32018774 19.13491671 +H 1.900899 6.48611776 17.34181476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 105, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71417e-07,'m^2/(molecule*s)'), n=0.498523, Ea=(98.2456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02293, dn = +|- 0.00292057, dEa = +|- 0.0183937 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04278415 1.65698251 12.60345167 +Pt 2.81794595 1.69639001 12.60328963 +Pt 5.60538823 1.61351156 12.62829995 +Pt 1.33074839 4.11487288 12.66783653 +Pt 4.21760096 4.10798871 12.62541707 +Pt 7.03382875 4.08209297 12.60759344 +Pt 2.75892058 6.55889742 12.6509145 +Pt 5.61321358 6.52878968 12.57622202 +Pt 8.47698842 6.54354996 12.67735329 +Pt -0.06440806 0.01990708 14.91350817 +Pt 2.73547287 0.07959466 14.8475319 +Pt 5.53754141 -0.17788393 15.14650812 +Pt 1.36921057 2.41469303 14.96981618 +Pt 4.18591141 2.44040322 15.09868465 +Pt 7.01666455 2.31065081 14.93748954 +Pt 2.74933741 4.83244525 14.91432588 +Pt 5.53176372 5.05198348 14.97032727 +Pt 8.38004875 4.72170492 15.10075252 +C 5.97247346 4.19793131 16.96517385 +C 7.07664175 5.03057846 16.593478 +C 5.7448563 2.90931578 16.35552503 +H 5.34073773 4.50648688 17.8008929 +H 7.26697386 5.88955404 17.23672822 +N 5.60206802 0.72119186 17.82514955 +N 5.65819834 -0.29133635 17.11450513 +H 5.68811426 0.58758814 18.83880365 +H 5.5944352 1.82079701 17.29188005 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 106, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.30784e-15,'m^2/(molecule*s)'), n=1.19122, Ea=(197.367,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0303, dn = +|- 0.00384559, dEa = +|- 0.0242195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {12,S} +10 O u0 p2 c0 {11,D} +11 *2 C u0 p0 c0 {9,S} {10,D} {13,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00282992 1.52547912 12.6459222 +Pt 2.81681177 1.56559576 12.58229482 +Pt 5.6531877 1.56491254 12.57630585 +Pt 1.40701072 4.01687989 12.58121809 +Pt 4.23057902 4.02084187 12.58041788 +Pt 7.08128649 4.02309483 12.55950117 +Pt 2.85592732 6.4789133 12.67609371 +Pt 5.61405324 6.48540154 12.67057938 +Pt 8.49295632 6.47415936 12.57820792 +Pt -0.02564664 -0.16395151 15.38401052 +Pt 2.83969385 -0.15671034 14.8960371 +Pt 5.62118677 -0.1770069 14.91081323 +Pt 1.41811956 2.29925995 14.91720231 +Pt 4.22601661 2.28543 14.9113869 +Pt 7.05489735 2.31146947 14.8649878 +Pt 2.79738489 4.72107578 14.93397647 +Pt 5.66248731 4.70909395 14.85607215 +Pt 8.47968182 4.73689654 14.92005874 +C 4.3777398 5.92711929 18.9986455 +C 5.03089923 6.33951985 17.70141243 +H 3.44880467 5.37865093 18.84354686 +H 4.19860724 6.76242787 19.67559358 +H 5.08894847 5.24357715 19.48483663 +H 5.23790773 5.46716874 17.08158043 +H 5.89541713 6.9885175 17.79211677 +O -1.78026239 0.17156042 17.63004066 +O -0.00775191 1.593044 17.73812124 +C -0.50818941 0.58735925 17.26007802 +H -2.13713225 0.8648166 18.21796348 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 107, +label = "C=C=C[Pt] + CC#[Pt] <=> C=C=C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37872e-07,'m^2/(molecule*s)'), n=0.673839, Ea=(323.015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02087, dn = +|- 0.00266161, dEa = +|- 0.0167628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *3 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03626677 1.58384224 12.58846994 +Pt 2.85609957 1.66724919 12.58597589 +Pt 5.62563869 1.65988299 12.6310114 +Pt 1.44560462 4.13249433 12.57753715 +Pt 4.2325296 4.11767691 12.67963962 +Pt 7.05627108 4.12934333 12.56781671 +Pt 2.85188194 6.50863365 12.79503183 +Pt 5.63025405 6.56199801 12.65328908 +Pt 8.49912347 6.56862881 12.56577778 +Pt -0.030443 0.19658209 15.21559549 +Pt 2.84320057 0.06182106 14.88505382 +Pt 5.61590264 0.07451791 14.95290228 +Pt 1.37974002 2.49502345 14.78241829 +Pt 4.23216007 2.45123568 15.09952422 +Pt 7.0901224 2.52158118 14.85795886 +Pt 2.69985603 4.97852553 15.35980613 +Pt 5.83691932 4.93372743 14.95222504 +Pt 8.54546469 4.96601522 14.85881567 +C 2.63899736 3.95377701 17.33436616 +C 3.88848007 3.72044482 16.67965131 +C 4.85489907 4.74029909 16.59811007 +H 1.8988145 3.16569993 17.39851664 +H 2.59160851 4.70316294 18.12201961 +H 4.70449776 5.8859873 17.19909441 +C -0.4945878 0.60955622 18.22562383 +C -0.03957922 -0.12924755 17.03172091 +H -1.12810669 1.46601451 17.96947481 +H -1.02091952 -0.05059281 18.92555893 +H 0.40123259 0.97567845 18.74935711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 108, +label = "[Pt]C=CC#[Pt] + C=CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5005e-12,'m^2/(molecule*s)'), n=0.740468, Ea=(200.679,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02826, dn = +|- 0.00359002, dEa = +|- 0.0226098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04611809 1.6361182 12.66865795 +Pt 2.8084621 1.62739755 12.58627581 +Pt 5.6570685 1.6645105 12.65431012 +Pt 1.42152203 4.07435466 12.58483213 +Pt 4.26315333 4.07547027 12.65417402 +Pt 7.06205537 4.08393687 12.64853765 +Pt 2.85550968 6.55931586 12.61369215 +Pt 5.6338082 6.5061378 12.66826893 +Pt 8.48168506 6.55938913 12.58443655 +Pt -0.00417444 0.00604513 15.16191862 +Pt 2.85938307 -0.06132762 14.9651543 +Pt 5.71218651 0.00596358 14.9064975 +Pt 1.37134509 2.51839848 14.96758814 +Pt 4.197364 2.43308181 14.98002992 +Pt 7.07099918 2.51948026 15.18218543 +Pt 2.85220647 4.95876175 14.90498102 +Pt 5.70852455 4.87289433 15.18188031 +Pt 8.56643812 4.9537297 14.8655526 +C 5.28655832 3.05688611 17.57846493 +C 6.34046745 3.66672683 16.77821443 +C 4.26033488 2.4629691 16.90604653 +H 5.34345793 3.09300204 18.66597485 +H 7.14069878 4.13338274 17.35650894 +C 1.95425338 1.12982226 17.50820983 +C 1.48164003 0.85126435 18.72880089 +C 1.55755003 0.90605666 16.18042013 +H 3.10620407 1.79630703 17.41942863 +H 0.54671041 0.31516117 18.86665327 +H 2.01816358 1.15526337 19.6204853 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 109, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.0058e-13,'m^2/(molecule*s)'), n=1.49444, Ea=(183.56,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0093, dn = +|- 0.00119285, dEa = +|- 0.00751256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01953136 1.61895892 12.63839255 +Pt 2.81726903 1.65362755 12.57476857 +Pt 5.644738 1.65030607 12.58701241 +Pt 1.39453135 4.09622666 12.56939626 +Pt 4.25172772 4.11427168 12.65116562 +Pt 7.03622487 4.12133888 12.64762412 +Pt 2.83142731 6.55707517 12.63098456 +Pt 5.62656295 6.54556153 12.66436687 +Pt 8.47678564 6.5459186 12.57471298 +Pt -0.03714044 0.04658326 15.08337169 +Pt 2.82368208 0.03800372 14.88515909 +Pt 5.60140821 0.03044092 14.89773268 +Pt 1.40020845 2.50659952 14.91429715 +Pt 4.20606762 2.46963909 14.9365318 +Pt 7.03937874 2.50123423 14.90639881 +Pt 2.77108629 4.9082016 14.91131731 +Pt 5.65528387 4.91580731 15.17149626 +Pt 8.48552457 4.93391092 14.94025851 +O 5.08394839 4.08911062 17.96514821 +C 5.59773711 5.10013238 17.19824934 +H 6.53281893 5.44219015 17.65287303 +H 4.87558333 6.10085878 17.26927114 +H 4.34556833 3.66299126 17.49023635 +C -0.95608848 1.00759615 19.23980925 +C -0.50210387 0.46784533 18.11999793 +C -0.10509349 -0.01544743 17.003318 +H -1.91868348 0.7216883 19.65408279 +H -0.39409578 1.7659961 19.7767495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 110, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03033e-06,'m^2/(molecule*s)'), n=0.373634, Ea=(136.851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0665, dn = +|- 0.00829426, dEa = +|- 0.052237 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00118783 1.63851288 12.64884575 +Pt 2.84672756 1.63373459 12.55345545 +Pt 5.6985907 1.63509487 12.64063931 +Pt 1.42739696 4.09239256 12.6362028 +Pt 4.27863663 4.08968838 12.63723715 +Pt 7.099384 4.0781371 12.6254833 +Pt 2.85359403 6.52655307 12.59614153 +Pt 5.67677983 6.50845845 12.61760075 +Pt 8.51886263 6.50838237 12.61446423 +Pt 0.04032609 -0.04031463 14.93043792 +Pt 2.8702313 0.02504299 14.87165671 +Pt 5.7030622 -0.04582447 14.9231235 +Pt 1.49277466 2.42146261 14.93725533 +Pt 4.24426882 2.4143412 14.92843539 +Pt 7.11599983 2.43469045 15.07569463 +Pt 2.87180537 4.87868326 14.96488334 +Pt 5.69027277 4.86622305 15.10289921 +Pt 8.54212451 4.86196052 15.10273849 +C 7.13643157 5.23498904 17.74514774 +C 7.05614763 2.63550899 17.37391794 +C 7.11568048 4.42677891 16.45428408 +H 6.24437866 5.04426427 18.34948196 +H 7.1604143 6.29764913 17.49514844 +H 8.02225094 5.00469593 18.34503364 +H 7.96304748 2.83408633 17.93430967 +H 7.02159694 1.55683541 17.1660731 +H 6.13796433 2.89522571 17.88927156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 111, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13801e-13,'m^2/(molecule*s)'), n=1.73945, Ea=(162.382,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02906, dn = +|- 0.00369075, dEa = +|- 0.0232442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00363868 1.57415097 12.59974756 +Pt 2.83298194 1.57928523 12.59232275 +Pt 5.66748772 1.57241368 12.59078009 +Pt 1.42139168 4.04502676 12.56646832 +Pt 4.27755567 4.04268309 12.64304704 +Pt 7.06061996 4.03490722 12.63846236 +Pt 2.86663109 6.50329981 12.66294318 +Pt 5.66815946 6.46983982 12.63871354 +Pt 8.46990565 6.50366284 12.66029759 +Pt -0.01949511 -0.15999968 15.06222593 +Pt 2.85593485 -0.1434412 15.04149974 +Pt 5.6690094 -0.14496392 14.94666356 +Pt 1.42049923 2.3708965 14.92783754 +Pt 4.2571534 2.3007003 14.91200005 +Pt 7.07872076 2.29752766 14.92686625 +Pt 2.81609427 4.74772237 14.92719944 +Pt 5.67090839 4.68733633 15.14415061 +Pt 8.52156845 4.74599037 14.91686598 +C 4.73876575 4.603475 18.08459556 +C 5.77958631 5.04255394 17.10000591 +H 3.72143355 4.84140658 17.76692389 +H 4.92710063 5.04771303 19.06893563 +H 4.79756221 3.51091609 18.19531876 +H 6.80644791 5.03092548 17.4803267 +H 5.68737009 6.45270982 17.05136377 +N 1.42297039 0.10741123 16.39110962 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 112, +label = "CC[Pt] + N[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.72636e-14,'m^2/(molecule*s)'), n=1.82069, Ea=(283.271,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11141, dn = +|- 0.0136093, dEa = +|- 0.0857113 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0076235 1.64992315 12.56664613 +Pt 2.84961669 1.62626356 12.58653489 +Pt 5.68391923 1.59632461 12.66763708 +Pt 1.40759971 4.0754446 12.5665011 +Pt 4.29608547 4.07017321 12.61102187 +Pt 7.05563859 4.10204425 12.67335287 +Pt 2.83625477 6.53840089 12.61012535 +Pt 5.70249611 6.50673531 12.61150462 +Pt 8.53931172 6.54299555 12.6672041 +Pt 0.09044548 0.03949928 14.82308402 +Pt 2.88577618 -0.00346518 14.9467184 +Pt 5.73957594 -0.04082197 15.14119313 +Pt 1.46465431 2.42813382 14.9435471 +Pt 4.28180151 2.41404848 14.94752366 +Pt 7.14076055 2.44536897 14.94915005 +Pt 2.8452511 4.81321769 14.82179839 +Pt 5.66801347 4.90606465 15.23855859 +Pt 8.53424258 4.85948297 14.94925058 +C 3.61375123 6.08955798 17.7039149 +C 5.48670968 5.00554822 17.18069766 +H 3.15319518 5.26290176 17.18487086 +H 4.10112638 6.90118257 17.1858384 +H 3.60466844 6.0941171 18.78946096 +H 5.21129438 4.09307706 17.70897982 +H 6.14097724 5.69359311 17.71436856 +N 6.06250029 -0.22626638 17.1789747 +H 5.31265318 -0.74648319 17.63647885 +H 6.14058579 0.68390202 17.63473037 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 113, +label = "[Pt]CCC#[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.52592e-07,'m^2/(molecule*s)'), n=0.438678, Ea=(40.9746,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00486, dn = +|- 0.000624388, dEa = +|- 0.00393238 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08568943 1.63893514 12.6477614 +Pt 2.7819442 1.62612503 12.58924432 +Pt 5.62374797 1.64021036 12.6050725 +Pt 1.34372068 4.08890451 12.6260325 +Pt 4.21561553 4.08720173 12.5840069 +Pt 7.05248545 4.06581596 12.72156474 +Pt 2.78591167 6.53891984 12.59226174 +Pt 5.67278148 6.5598837 12.67699305 +Pt 8.43855573 6.49573923 12.64671641 +Pt -0.09275796 -0.04592526 14.94350954 +Pt 2.71106915 -0.04925111 15.1190785 +Pt 5.59841293 -0.09816386 14.93717607 +Pt 1.27568267 2.41672515 14.88611452 +Pt 4.11099119 2.49499104 14.93873679 +Pt 6.91067369 2.36782245 15.21009967 +Pt 2.75602213 4.87714331 14.89578637 +Pt 5.55172353 4.87445596 14.94841548 +Pt 8.39726242 4.7864042 15.24639782 +C 5.0287557 1.29467749 17.4857527 +C 6.35337774 2.07729537 17.23380144 +C 4.38238449 0.93219718 16.15563844 +H 5.22728417 0.38315475 18.06018222 +H 4.33972802 1.9102429 18.07803739 +H 6.27970175 3.08487073 17.64243029 +H 7.20215346 1.54765034 17.67001668 +O 8.11338985 5.40649564 18.04061394 +C 8.62428023 4.69191336 17.21511397 +H 9.2936176 3.85646867 17.50859745 +H 7.37268773 7.62095654 16.67753607 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 114, +label = "C=C[Pt] + OC#[Pt] <=> C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34015e-08,'m^2/(molecule*s)'), n=0.601646, Ea=(126.273,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02542, dn = +|- 0.00323439, dEa = +|- 0.0203701 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0194114 1.58173946 12.61896001 +Pt 2.84205726 1.57694883 12.57834203 +Pt 5.68925236 1.58965314 12.64717858 +Pt 1.38636527 4.08090428 12.57223026 +Pt 4.27679339 4.05552239 12.64849305 +Pt 7.06067805 4.05002617 12.66396058 +Pt 2.84889674 6.51167747 12.63045794 +Pt 5.66037843 6.48465761 12.63520511 +Pt 8.45789248 6.50224476 12.65928203 +Pt -0.05267332 -0.08542257 15.0542673 +Pt 2.8141492 -0.03224136 15.12638446 +Pt 5.61122127 -0.11598028 14.93558263 +Pt 1.44620264 2.43493454 14.83439724 +Pt 4.19093011 2.35196562 14.92101138 +Pt 7.03062155 2.23742629 15.0525458 +Pt 2.80385882 4.81531492 14.89750486 +Pt 5.6392075 4.76002099 15.20470946 +Pt 8.5449506 4.85737108 15.09012192 +C 7.21987411 2.9606989 17.18907194 +C 7.21516736 3.93813982 16.17875029 +H 8.16581174 2.68574853 17.64679859 +H 6.31725644 2.75183404 17.75432622 +H 5.41569759 5.64203864 16.61815436 +O 5.62409469 7.52221382 17.70089392 +C 5.6014828 7.07018744 16.42916257 +H 4.73315635 7.45380651 18.09088463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 115, +label = "[Pt]CCC#[Pt] + [Pt]C=N <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.00295e-08,'m^2/(molecule*s)'), n=0.633823, Ea=(218.164,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01529, dn = +|- 0.00195514, dEa = +|- 0.0123134 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01607224 1.64005556 12.65855899 +Pt 2.85926888 1.63528343 12.63211757 +Pt 5.68188205 1.65411239 12.67099936 +Pt 1.40412425 4.12382447 12.55469806 +Pt 4.22970883 4.06594854 12.60573408 +Pt 7.090227 4.05528579 12.64940648 +Pt 2.82415685 6.57563756 12.64869998 +Pt 5.6594944 6.5570795 12.58008276 +Pt 8.46808582 6.58885918 12.67579526 +Pt -0.00898479 -0.0538063 15.03869027 +Pt 2.7490678 0.02671221 15.11133783 +Pt 5.6540427 -0.03720594 15.09379522 +Pt 1.48148952 2.53401367 14.82437392 +Pt 4.24765482 2.49290188 15.1126666 +Pt 7.24759874 2.52753492 15.22883687 +Pt 2.82209661 4.91264998 14.91964492 +Pt 5.64964484 4.91810937 14.84247163 +Pt 8.51311806 4.96437018 14.92073753 +C 6.12677809 1.76909781 17.5973148 +C 7.43375602 2.38189197 17.17153048 +C 5.57669446 1.55830973 16.1973311 +H 6.21123227 0.83831919 18.17568048 +H 5.51904409 2.47472619 18.18165147 +H 8.04814572 3.01076528 17.81469987 +H 8.56477232 1.12715733 17.21170224 +N 1.96917393 0.09453577 17.03824496 +C 0.59732857 0.07689939 17.03193337 +H 0.11441139 -0.63482485 17.7122447 +H 2.38841795 -0.61624592 17.63597002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 116, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17719e-13,'m^2/(molecule*s)'), n=1.83352, Ea=(134.425,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04574, dn = +|- 0.00576168, dEa = +|- 0.0362869 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05337641 1.64966908 12.62358703 +Pt 2.87807904 1.67361233 12.57886748 +Pt 5.72028658 1.67614821 12.58307743 +Pt 1.45387695 4.11685095 12.57030804 +Pt 4.31533658 4.13378886 12.62066973 +Pt 7.10265857 4.14887368 12.6653473 +Pt 2.88939217 6.5783058 12.59109833 +Pt 5.70849827 6.55153299 12.67961067 +Pt 8.54188018 6.5703592 12.58143859 +Pt 0.11355221 0.14636656 14.97498185 +Pt 2.98182967 0.0939945 14.90462769 +Pt 5.77622155 0.08684479 14.89933897 +Pt 1.56813807 2.55848472 14.93911255 +Pt 4.36764073 2.51841289 14.90507184 +Pt 7.21140794 2.54332237 14.93407896 +Pt 2.95093898 4.97550218 14.87734254 +Pt 5.84772826 4.92851228 15.20150659 +Pt 8.66480786 4.99157868 14.94140252 +C 5.26027919 3.97682858 18.08988357 +C 5.85938942 5.01918605 17.18778497 +H 4.2609713 3.66442027 17.78340939 +H 5.21107505 4.3677249 19.11544563 +H 5.90110379 3.08165079 18.11903963 +H 6.8021759 5.42285149 17.57879399 +H 5.06159688 6.18571242 17.25922263 +O 4.3716208 7.11861376 17.22051533 +N 4.67662258 8.06778999 18.21985991 +H 3.78066087 8.4203408 18.55483043 +H 5.19401462 8.82907614 17.77693992 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 117, +label = "CC(C)[Pt] + O=C(O)[Pt] <=> CC(C)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.60285e-19,'m^2/(molecule*s)'), n=2.6593, Ea=(148.19,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02858, dn = +|- 0.0036306, dEa = +|- 0.0228654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05965366 1.64463791 12.66797959 +Pt 2.80101438 1.64701035 12.56715745 +Pt 5.65477038 1.66931846 12.65423835 +Pt 1.38520174 4.10598922 12.57512878 +Pt 4.21571757 4.11054931 12.59004106 +Pt 7.03715512 4.06796791 12.66060325 +Pt 2.81461304 6.56960128 12.62899459 +Pt 5.61268919 6.56686622 12.6148537 +Pt 8.46173136 6.55344101 12.5667629 +Pt -0.0522997 -0.00635974 15.12405548 +Pt 2.76298189 0.03283105 14.91310521 +Pt 5.57561769 0.02403104 14.89826297 +Pt 1.35980038 2.47747863 14.87170272 +Pt 4.15520192 2.48927305 14.8934444 +Pt 7.01632702 2.48580932 15.23909006 +Pt 2.75454356 4.93388689 14.9188534 +Pt 5.58025109 4.95387554 14.93788569 +Pt 8.42434135 4.95884176 14.88935216 +C 8.02398618 3.27773685 17.99095223 +C 5.81891765 2.02050884 17.99174668 +C 7.05481135 2.41664626 17.22205 +H 8.11442747 2.92939735 19.02653833 +H 7.62832184 4.30301883 18.0137379 +H 9.01600841 3.31931166 17.54027703 +H 5.288116 1.17574823 17.55302804 +H 6.06838232 1.78591185 19.03284237 +H 5.12837075 2.87584367 17.99304746 +H 7.82466826 1.11950717 17.24394105 +O -0.94640257 -0.81185871 17.96002602 +O 1.10911738 0.21762037 17.94340604 +C -0.0260044 0.11392607 17.49848866 +H -0.46127635 -1.4081928 18.55944007 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 118, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26693e-13,'m^2/(molecule*s)'), n=1.79316, Ea=(123.897,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03418, dn = +|- 0.00433014, dEa = +|- 0.0272711 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0857645 1.67538259 12.61374623 +Pt 2.75917368 1.66170643 12.60663645 +Pt 5.61214309 1.69015241 12.66141579 +Pt 1.33273257 4.10552958 12.62722116 +Pt 4.16960419 4.1247552 12.59010047 +Pt 6.99638897 4.09156659 12.65556012 +Pt 2.76769962 6.58838807 12.62899631 +Pt 5.59546854 6.57372651 12.60982196 +Pt 8.39774336 6.58820703 12.60015648 +Pt -0.22348451 0.02896844 14.97725493 +Pt 2.641835 0.07136115 15.09010367 +Pt 5.43395922 0.06804924 14.93877577 +Pt 1.26977664 2.60206521 14.96854675 +Pt 4.09725212 2.53874591 14.92753651 +Pt 6.88583172 2.52291351 15.22281145 +Pt 2.65217825 4.99022606 14.91184976 +Pt 5.49115575 4.94660578 14.93534289 +Pt 8.30435981 5.02245405 14.94507427 +O 7.68250518 3.47808909 17.88169323 +C 6.50395007 1.46221513 18.11410954 +C 7.34440733 2.34264301 17.21992139 +H 5.49499148 1.88684229 18.18519074 +H 6.93732129 1.44136311 19.1187321 +H 6.42713117 0.44953647 17.72170055 +H 8.5358441 1.61405914 16.95555717 +H 8.12621572 4.10279346 17.2666323 +N 9.42360598 1.08198968 16.2163636 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 119, +label = "OC[Pt] + CC#[Pt] <=> OC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.3498e-14,'m^2/(molecule*s)'), n=1.52768, Ea=(160.48,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01496, dn = +|- 0.00191353, dEa = +|- 0.0120514 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00100096 1.63364013 12.59684784 +Pt 2.83836743 1.63513503 12.60151034 +Pt 5.66257728 1.64593254 12.60371863 +Pt 1.41840052 4.13502772 12.55536903 +Pt 4.2645373 4.10860354 12.6432434 +Pt 7.06652628 4.11191216 12.63988993 +Pt 2.85872828 6.58222132 12.66939505 +Pt 5.66362726 6.54176645 12.65385509 +Pt 8.46655078 6.58177486 12.6699399 +Pt 0.0140647 0.01007882 15.12392715 +Pt 2.81899133 0.0128005 15.12674 +Pt 5.6634283 0.00993753 14.97368343 +Pt 1.41787682 2.54280976 14.84466771 +Pt 4.23660189 2.42513062 14.94365645 +Pt 7.09289518 2.42584696 14.92586317 +Pt 2.81436826 4.91964473 14.93959089 +Pt 5.66129143 4.79130447 15.09028435 +Pt 8.52095742 4.92138152 14.94856271 +O 6.67207636 4.56795358 17.86652069 +C 5.65044222 5.00704779 17.09156994 +H 4.70108847 4.86845341 17.61817554 +H 5.67963555 6.29370818 17.0494294 +H 7.49066798 4.5301778 17.32689277 +C 5.65519481 8.31877816 17.82728663 +C 5.65808354 7.5323378 16.54134193 +H 5.56109504 9.38897773 17.62008712 +H 4.81273358 8.0142061 18.45740625 +H 6.58870502 8.15143701 18.37473964 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 120, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.04901e-08,'m^2/(molecule*s)'), n=0.624427, Ea=(154.448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01728, dn = +|- 0.00220744, dEa = +|- 0.0139024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02000318 1.65805253 12.58759463 +Pt 2.85794622 1.66060947 12.59818052 +Pt 5.6865457 1.64617242 12.64902037 +Pt 1.43547143 4.11984308 12.591106 +Pt 4.26714984 4.12513527 12.60964673 +Pt 7.09212944 4.12398595 12.6123748 +Pt 2.82803408 6.58418775 12.65943289 +Pt 5.68709093 6.53367028 12.63296903 +Pt 8.53658713 6.58306787 12.6552709 +Pt 0.05932293 0.06457069 14.93360632 +Pt 2.84829259 0.0626763 14.94091411 +Pt 5.6988155 0.05187438 15.22072167 +Pt 1.4564469 2.52189375 14.91880775 +Pt 4.22615395 2.50907424 14.96039737 +Pt 7.18742907 2.52498774 14.95317434 +Pt 2.84347267 4.98811048 14.94087211 +Pt 5.70336491 5.00042719 15.13205528 +Pt 8.55844639 4.98582547 14.94061105 +N 5.65917974 2.87953861 17.44176795 +C 5.64479998 3.27618457 16.18420604 +H 6.28379737 3.33054688 18.107371 +H 5.66030199 1.65932902 17.46324828 +C 5.69120914 0.20171528 17.19697493 +H 4.77300733 -0.12549122 17.69283786 +H 6.6077116 -0.12468899 17.69616142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 121, +label = "CC(O)=[Pt] + NC[Pt] <=> NC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57442e-13,'m^2/(molecule*s)'), n=1.42354, Ea=(93.4924,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01906, dn = +|- 0.00243264, dEa = +|- 0.0153207 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01149648 1.59357525 12.64846761 +Pt 2.81773928 1.63027697 12.5738887 +Pt 5.65409179 1.62391387 12.5886014 +Pt 1.4037334 4.07206306 12.56720117 +Pt 4.26107009 4.09483823 12.65542001 +Pt 7.03950716 4.08674475 12.64401702 +Pt 2.84011979 6.54102807 12.65052091 +Pt 5.6323544 6.51300262 12.66840681 +Pt 8.48486466 6.52646297 12.57230128 +Pt -0.04608824 0.0029193 15.16079863 +Pt 2.80823991 -0.00894203 14.87525069 +Pt 5.60916361 -0.01751828 14.92620883 +Pt 1.38980452 2.44676518 14.93409553 +Pt 4.20595312 2.40887134 14.90616426 +Pt 7.04900206 2.42408375 14.92946312 +Pt 2.77197846 4.86871914 14.90711924 +Pt 5.64476111 4.86450694 15.18583043 +Pt 8.48575898 4.8785819 14.89876115 +O 6.82038689 5.27103872 17.78570751 +C 4.72587611 4.08134183 18.02571501 +C 5.62212735 4.96844891 17.18689538 +H 3.69279226 4.11770862 17.67891569 +H 5.07264694 3.0455546 17.93867297 +H 4.75703314 4.38318838 19.08267643 +H 6.78066458 5.05536629 18.73524047 +N -1.08876634 -0.11249067 17.97203745 +C 0.05310494 -0.09231306 17.19936321 +H 0.83231218 0.53797086 17.64126763 +H 0.6390217 -1.20125363 17.22991239 +H -1.15291046 0.49155185 18.77775361 +H -1.9663851 -0.38128101 17.54671275 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 122, +label = "O=CC[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.75082e-20,'m^2/(molecule*s)'), n=2.6539, Ea=(62.6724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02171, dn = +|- 0.00276769, dEa = +|- 0.0174308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02183085 1.63149433 12.61196208 +Pt 2.82480323 1.62955959 12.63235752 +Pt 5.66526315 1.62719177 12.57016473 +Pt 1.42985073 4.06766455 12.60018115 +Pt 4.27391773 4.10312949 12.64586585 +Pt 7.06491593 4.10138661 12.61900091 +Pt 2.86135876 6.55441277 12.63786452 +Pt 5.67086838 6.52142185 12.65927241 +Pt 8.46712772 6.56467431 12.64452352 +Pt -0.03109511 -0.03015521 15.02907591 +Pt 2.87855898 -0.04627517 15.08848396 +Pt 5.67483094 -0.0058109 14.93874979 +Pt 1.42333303 2.5631519 15.0823797 +Pt 4.2684272 2.42346247 14.89331446 +Pt 7.0721454 2.42780233 14.86571951 +Pt 2.82428743 4.90670295 14.94004727 +Pt 5.67377127 4.81745524 15.14854551 +Pt 8.53519808 4.90676779 14.89312252 +O 4.09673969 5.84306226 18.55426981 +C 5.85891498 4.70351306 17.25039499 +C 5.05955274 5.77302958 17.8649399 +H 6.92019087 4.87286909 17.446093 +H 5.52719074 3.74059715 17.6441559 +H 5.54641128 6.90420637 17.39900944 +O 1.31943969 2.2662634 18.03513543 +C 1.36788707 1.76526366 16.94953622 +C 1.40639629 0.42181548 16.37213055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 123, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.38958e-09,'m^2/(molecule*s)'), n=0.638071, Ea=(190.494,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02579, dn = +|- 0.00328016, dEa = +|- 0.0206584 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04894604 1.65626281 12.67467885 +Pt 2.84933179 1.67002567 12.62171502 +Pt 5.67123937 1.6648175 12.6877586 +Pt 1.39998397 4.09722411 12.56332407 +Pt 4.25625768 4.10272064 12.61762997 +Pt 7.06337078 4.10297153 12.63334897 +Pt 2.8250047 6.57547407 12.61098537 +Pt 5.6554974 6.56997102 12.63097322 +Pt 8.5301719 6.59154053 12.64707322 +Pt 0.01592777 -0.04780082 15.06361573 +Pt 2.8228892 0.03153978 14.92008108 +Pt 5.65922213 -0.01402775 15.18077156 +Pt 1.3881456 2.46931042 14.89251616 +Pt 4.19242163 2.44716868 15.09468522 +Pt 7.05720229 2.61929557 15.30066903 +Pt 2.77032456 4.87232191 14.86127319 +Pt 5.65263825 4.99546354 15.06077196 +Pt 8.50396491 4.94478574 14.9004374 +C 5.23986242 3.59457429 17.7587966 +C 5.42987984 3.45385012 16.27726419 +H 4.328785 4.17069154 17.95025745 +H 5.1413905 2.61643058 18.23783377 +H 6.08755085 4.12434183 18.20632058 +N 7.23031956 0.80557856 17.59518308 +C 7.14199843 0.19884828 16.43881915 +H 8.14890752 0.72037246 18.04019116 +H 7.23871843 2.06518783 16.92125142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 124, +label = "OC[Pt] + OC#[Pt] <=> OC=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27289e-14,'m^2/(molecule*s)'), n=1.55165, Ea=(158.784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0169, dn = +|- 0.00215861, dEa = +|- 0.0135949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {10,T} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00850309 1.62789527 12.59659118 +Pt 2.828172 1.62890063 12.5993987 +Pt 5.65332427 1.64256753 12.60429881 +Pt 1.41203612 4.13033964 12.55338132 +Pt 4.25490534 4.10315117 12.64952555 +Pt 7.05828201 4.10210863 12.63853828 +Pt 2.84894237 6.57734454 12.66950084 +Pt 5.65414163 6.53219671 12.64942402 +Pt 8.45668779 6.57577644 12.66621619 +Pt -0.01074597 -0.01936159 15.10748611 +Pt 2.79989819 0.00100104 15.11876608 +Pt 5.6381059 -0.00811433 14.96967953 +Pt 1.40434868 2.53650382 14.84064387 +Pt 4.21412806 2.40818676 14.94498421 +Pt 7.07824891 2.40201463 14.93034889 +Pt 2.79764572 4.90300463 14.94620955 +Pt 5.6480729 4.76366498 15.08891602 +Pt 8.50137292 4.9057336 14.94307144 +O 6.74698313 4.52876292 17.82463649 +C 5.68872194 4.94616342 17.09546147 +H 4.76128951 4.77774583 17.65091845 +H 5.7028244 6.25817202 17.07125207 +H 7.55459071 4.5705662 17.26315729 +O 5.59432991 8.28888376 17.62804762 +C 5.6105421 7.47952193 16.55108323 +H 4.81081966 8.87027782 17.60262834 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 125, +label = "O=CC[Pt] + N#[Pt] <=> O=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7901e-13,'m^2/(molecule*s)'), n=1.71699, Ea=(199.6,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03602, dn = +|- 0.00455936, dEa = +|- 0.0287147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00223262 1.64494319 12.60734891 +Pt 2.83216659 1.64324469 12.60739167 +Pt 5.66693971 1.65891622 12.57097575 +Pt 1.41828271 4.11671561 12.55891061 +Pt 4.26721498 4.13290989 12.62495213 +Pt 7.06046236 4.1353842 12.62929058 +Pt 2.8482271 6.5792183 12.62099736 +Pt 5.66579472 6.55095282 12.68135052 +Pt 8.48206965 6.58140952 12.61900084 +Pt -0.07726611 0.12599282 15.07209983 +Pt 2.91031414 0.12067597 15.07628985 +Pt 5.66088926 0.07220579 14.93121195 +Pt 1.4134336 2.57118411 14.91333754 +Pt 4.23881173 2.51104012 14.87709464 +Pt 7.08300034 2.51409706 14.88359346 +Pt 2.78618842 4.96873797 14.91488268 +Pt 5.65511326 4.84371748 15.20812508 +Pt 8.52916796 4.96468664 14.91151985 +O 4.4912411 3.82480032 19.13769724 +C 5.62823091 4.62295443 17.25370994 +C 4.42601247 4.29594202 18.00324629 +H 6.5821566 4.3576135 17.71183372 +H 5.63129036 6.15607061 17.16713678 +H 3.44430516 4.52740032 17.53445474 +N 5.66091117 6.7476872 16.14282686 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 126, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92333e-14,'m^2/(molecule*s)'), n=0.683063, Ea=(118.76,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02819, dn = +|- 0.00358143, dEa = +|- 0.0225557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01119584 1.6047712 12.67825431 +Pt 2.8533157 1.61459415 12.57445128 +Pt 5.69955234 1.62563638 12.65248593 +Pt 1.4273828 4.06987202 12.56526058 +Pt 4.26744776 4.06345299 12.58911344 +Pt 7.08623199 4.03723934 12.6479622 +Pt 2.86686769 6.53535613 12.64333438 +Pt 5.65020902 6.53392818 12.6350844 +Pt 8.50831978 6.52032348 12.56228424 +Pt 0.02033499 -0.04959408 15.16556926 +Pt 2.86658116 -0.04487638 14.90959954 +Pt 5.65603292 -0.05303835 14.91440518 +Pt 1.46322603 2.41722569 14.86988254 +Pt 4.26081658 2.40841126 14.94078455 +Pt 7.10429131 2.43110706 15.19977525 +Pt 2.85243646 4.84504285 14.8864056 +Pt 5.67120577 4.87606641 14.94072368 +Pt 8.52641023 4.88292805 14.88696737 +C 7.86571553 3.28257274 18.07148241 +C 7.82937531 2.89562985 19.55962323 +C 7.13004799 2.31564601 17.17567579 +H 7.39053575 4.26722907 17.93433882 +H 8.89807864 3.40607153 17.72894001 +H 8.35266379 3.64724927 20.15636997 +H 8.31763758 1.93395232 19.73201427 +H 6.80233566 2.82677408 19.92812776 +H 6.19816537 1.92183499 17.60119401 +H 7.85368962 1.12178706 17.27508172 +C -1.47812394 -1.4741772 18.38468166 +C -0.13862386 -0.86156343 18.15827865 +C 0.20246711 0.15895143 17.29966158 +H -2.26875638 -0.97883142 17.81797077 +H -1.47679428 -2.53634999 18.10713918 +H -1.72387192 -1.43756287 19.45395544 +H 0.66676031 -1.2410484 18.79113336 +H 1.17601151 0.62493452 17.45360253 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 127, +label = "CCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14541e-15,'m^2/(molecule*s)'), n=0.660743, Ea=(31.3279,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02071, dn = +|- 0.00264095, dEa = +|- 0.0166326 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01268271 1.60177772 12.57148861 +Pt 2.83821895 1.62902339 12.65901161 +Pt 5.61650851 1.6177985 12.64075529 +Pt 1.3943006 4.05660507 12.56794538 +Pt 4.23661339 4.03564149 12.66269626 +Pt 7.03918052 4.05645672 12.61623287 +Pt 2.81389525 6.51807515 12.57273611 +Pt 5.63618317 6.48070245 12.64470105 +Pt 8.46942141 6.51586859 12.57861724 +Pt -0.08802844 -0.030818 14.94267331 +Pt 2.77438404 -0.04309052 14.92020303 +Pt 5.61001931 -0.06954728 14.91797795 +Pt 1.31522562 2.39346291 14.92772933 +Pt 4.11383652 2.35547512 15.21109095 +Pt 7.02940121 2.37484945 14.90506093 +Pt 2.75504537 4.85855069 14.87475588 +Pt 5.6259284 4.9007386 15.01582886 +Pt 8.45650396 4.85109088 14.88733092 +O 5.45962626 4.60383869 17.120289 +C 6.33191547 5.08726657 18.16670405 +C 5.6529043 6.19547234 18.96052858 +H 6.57448032 4.22914119 18.8087097 +H 7.26606526 5.43584743 17.71518976 +H 5.37268662 7.01783467 18.2971045 +H 4.74953804 5.82595351 19.45302371 +H 6.33221174 6.58298513 19.72605607 +O 4.7776411 1.30363525 17.89190701 +C 2.95497064 2.76136866 18.09123106 +C 4.18029267 2.38045862 17.29478005 +H 2.57146602 3.73122607 17.77409123 +H 3.21581831 2.80479124 19.15559957 +H 2.16490448 2.01091847 17.97177808 +H 4.95451836 3.45222884 17.20955275 +H 5.55482684 1.03200322 17.36530305 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 128, +label = "O=CC[Pt] + NN=[Pt] <=> O=CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65722e-12,'m^2/(molecule*s)'), n=1.56028, Ea=(134.953,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02404, dn = +|- 0.00306115, dEa = +|- 0.0192791 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01167569 1.62606895 12.64751776 +Pt 2.8374306 1.6547405 12.57405343 +Pt 5.67320625 1.65010664 12.58481302 +Pt 1.41397147 4.09731675 12.56329053 +Pt 4.2721088 4.11133026 12.62876315 +Pt 7.06052443 4.12069536 12.63542591 +Pt 2.86093759 6.56599912 12.63658823 +Pt 5.64776885 6.54732357 12.68876091 +Pt 8.49920081 6.54737268 12.5727931 +Pt 0.04098177 -2.081e-05 15.10601339 +Pt 2.8926282 0.03701351 14.89366443 +Pt 5.66306642 0.02392924 14.8987486 +Pt 1.45833331 2.48501702 14.93738503 +Pt 4.26473303 2.45033948 14.91541351 +Pt 7.10671727 2.47965496 14.91502574 +Pt 2.81947183 4.88406794 14.88101362 +Pt 5.72260506 4.88772123 15.1304675 +Pt 8.5488781 4.92004091 14.9276594 +O 5.42622088 3.93781623 19.2007529 +C 5.70271774 5.0031915 17.11389113 +C 5.13391403 3.98394175 18.00470048 +H 6.53770701 5.54406659 17.5731448 +H 4.6203067 6.10316173 17.34245918 +H 4.39995105 3.27375401 17.5706931 +N 0.3512101 0.72585658 17.91559937 +N -0.06086382 -0.21835992 17.09244365 +H 0.46053412 0.50790428 18.8990872 +H 0.58608659 1.64636232 17.55722278 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 129, +label = "C=C(C)[Pt] + C[Pt] <=> C=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33972e-15,'m^2/(molecule*s)'), n=1.00285, Ea=(113.633,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01478, dn = +|- 0.0018903, dEa = +|- 0.0119051 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02425842 1.69700918 12.58140576 +Pt 2.81461255 1.68699388 12.55760743 +Pt 5.65632904 1.69083772 12.59265237 +Pt 1.37542621 4.14233383 12.61152006 +Pt 4.26258131 4.15512481 12.65962433 +Pt 7.03800363 4.16382134 12.67669151 +Pt 2.81336934 6.58148214 12.57368282 +Pt 5.64571782 6.55074917 12.66893456 +Pt 8.47558345 6.56508591 12.62012072 +Pt -0.04474504 0.14159197 14.86263595 +Pt 2.82932665 0.1509753 14.88493029 +Pt 5.64720304 0.12383225 14.91037074 +Pt 1.41627955 2.54617517 14.92308099 +Pt 4.19515311 2.54063436 14.90543024 +Pt 7.07495614 2.57838011 14.95851271 +Pt 2.79005779 5.01344611 14.89371121 +Pt 5.62525336 5.0211381 15.35730541 +Pt 8.52488277 5.01403444 15.06750201 +C 6.26837861 3.12331906 17.89409226 +C 7.97707147 4.84046994 17.07726351 +C 6.62384819 4.26095249 16.95551043 +H 7.01724188 2.32822629 17.82014971 +H 5.2858053 2.69657119 17.69933778 +H 6.29756721 3.49219788 18.9292963 +H 8.68284238 4.19360344 17.60413026 +H 8.01121441 5.86266221 17.45729508 +C 0.93862541 -1.75244322 17.53568344 +H 1.64681806 -1.6023852 18.3489501 +H 0.61354654 -0.76181319 17.20949226 +H 0.10117299 -2.37291923 17.83836919 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 130, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.00437e-18,'m^2/(molecule*s)'), n=2.07941, Ea=(113.006,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00456, dn = +|- 0.000586184, dEa = +|- 0.00369177 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.10673809 1.71605169 12.63941617 +Pt 2.73900882 1.67465458 12.56243962 +Pt 5.60675945 1.7113671 12.60397944 +Pt 1.34777359 4.13168967 12.56291787 +Pt 4.20309657 4.16632311 12.64217799 +Pt 6.97120112 4.13950742 12.65739647 +Pt 2.76224183 6.59440194 12.57300596 +Pt 5.58499632 6.54619493 12.69534682 +Pt 8.41501186 6.59942436 12.56756073 +Pt -0.17191759 0.15507056 14.91007862 +Pt 2.67860394 0.15659092 14.9356513 +Pt 5.50205816 0.11946316 14.87771173 +Pt 1.26571748 2.58001708 14.93270122 +Pt 4.02949772 2.5468287 14.84818657 +Pt 6.89597072 2.55204975 15.11363457 +Pt 2.65811804 5.02619633 14.87052829 +Pt 5.50816507 5.08091553 15.38096362 +Pt 8.36851161 5.03918506 14.83826224 +C 7.55458414 4.84265732 17.87568726 +C 6.29716991 2.77590528 17.1712479 +C 6.47310133 4.18897054 17.04022904 +H 7.27349997 4.72876298 18.93180017 +H 7.66988984 5.90453744 17.67660945 +H 8.51050598 4.32831027 17.74088586 +H 7.00697604 2.26505594 17.82505954 +H 5.2901903 2.37561744 17.23987495 +O 3.79746191 4.61358902 17.73608309 +O 5.15414168 6.41544378 18.00985669 +C 4.88053441 5.39618845 17.41276975 +H 3.31931522 5.0884646 18.4433325 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 131, +label = "[Pt]CCC#[Pt] + C$[Pt] <=> [Pt]=CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36238e-07,'m^2/(molecule*s)'), n=0.438666, Ea=(155.136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01313, dn = +|- 0.00168124, dEa = +|- 0.0105884 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00161064 1.59078867 12.75172843 +Pt 2.86579378 1.64476755 12.61696701 +Pt 5.70110445 1.63135727 12.64295114 +Pt 1.48976774 4.08366135 12.66643411 +Pt 4.27368168 4.07749523 12.59662834 +Pt 7.16009698 4.03293652 12.57751936 +Pt 2.86406362 6.52916105 12.63582961 +Pt 5.66446668 6.55479055 12.61761406 +Pt 8.51823618 6.52762152 12.57725161 +Pt 0.00266386 0.03758772 15.19901551 +Pt 2.87831669 0.00945244 14.89298878 +Pt 5.65592181 -0.01443507 14.91674281 +Pt 1.43309398 2.43467243 14.97595507 +Pt 4.22599199 2.42225341 15.06268153 +Pt 7.1241781 2.44114839 15.24510582 +Pt 2.86890782 4.88079631 15.09720489 +Pt 5.85868407 4.87171441 14.83059009 +Pt 8.6025408 4.92175947 14.94067133 +C 5.25083642 3.83819969 17.57205711 +C 4.85296206 5.31121861 17.44284012 +C 5.59249673 3.3511687 16.16083809 +H 4.44539813 3.23347089 18.00412025 +H 6.11982412 3.7676012 18.23383855 +H 5.40815543 6.04176077 18.03082226 +H 3.49353968 5.86222428 17.5930087 +C 4.01175 5.815481 16.42896822 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 132, +label = "NC[Pt] + O=C=C=[Pt] <=> NC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42405e-20,'m^2/(molecule*s)'), n=2.84544, Ea=(114.32,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02736, dn = +|- 0.00347798, dEa = +|- 0.0219042 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *1 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06500683 1.64023909 12.61680138 +Pt 2.88728338 1.65599665 12.58446729 +Pt 5.71681774 1.63265465 12.6469808 +Pt 1.48735324 4.10537155 12.61095031 +Pt 4.31491675 4.10392379 12.64430887 +Pt 7.10471736 4.11861972 12.62454277 +Pt 2.88152136 6.56298367 12.60782998 +Pt 5.72282244 6.5421383 12.64498652 +Pt 8.56447273 6.56975597 12.629883 +Pt 0.11745009 0.10167253 14.98029834 +Pt 2.93101592 0.04927441 14.92046032 +Pt 5.69108855 0.0732586 15.12730785 +Pt 1.53084626 2.49488784 14.9364324 +Pt 4.33944008 2.48665556 14.94613821 +Pt 7.20756283 2.50294779 14.9432643 +Pt 2.90036499 4.91319891 14.97616089 +Pt 5.84854372 4.88693058 15.13263002 +Pt 8.59140266 4.91706459 14.92186718 +N 6.50450892 5.58618788 17.97058345 +C 5.53993878 5.01571409 17.19737051 +H 5.161184 4.0923014 17.64194943 +H 4.49371947 5.72868601 17.05913271 +H 7.00072763 6.41216272 17.66582689 +H 6.74943575 5.20996112 18.87402584 +O 1.7924882 7.13446348 18.06951996 +C 2.22952979 6.94570885 16.96914176 +C 3.38464373 6.32965354 16.32516594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 133, +label = "CC(C)[Pt] + NN[Pt] <=> CC(C)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.0696e-13,'m^2/(molecule*s)'), n=1.6449, Ea=(75.3253,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02291, dn = +|- 0.00291803, dEa = +|- 0.0183777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07805359 1.67119361 12.61918155 +Pt 2.77835173 1.65519945 12.57410706 +Pt 5.62669547 1.65758895 12.69660857 +Pt 1.3547334 4.11996038 12.58011545 +Pt 4.19579764 4.1113934 12.57397924 +Pt 7.01331218 4.0667539 12.66297475 +Pt 2.76612257 6.56920575 12.59958546 +Pt 5.62222163 6.55819743 12.56454898 +Pt 8.46389528 6.58273493 12.65451249 +Pt -0.11586133 0.06091854 14.86972337 +Pt 2.66159092 0.07072578 14.94079378 +Pt 5.48635131 0.00103672 15.05125949 +Pt 1.3028768 2.51672714 14.88368677 +Pt 4.10337289 2.52024151 14.89567839 +Pt 6.96246832 2.58528308 15.23475368 +Pt 2.71140678 4.9428762 14.90151916 +Pt 5.51231475 4.99936987 14.91788784 +Pt 8.34423787 4.95429262 14.93187233 +C 8.23967667 2.36457704 18.01131567 +C 5.90620857 3.29788577 18.00236689 +C 6.92727059 2.45757294 17.26391983 +H 8.05469219 2.08789157 19.05903607 +H 8.74096362 3.34568922 18.02321989 +H 8.93527079 1.64538634 17.57719875 +H 5.86786713 3.00468521 19.06071092 +H 6.19609168 4.35962234 17.96618296 +H 4.90060971 3.22247978 17.58332258 +H 6.34145777 1.21619397 17.2478768 +N 4.71997836 -0.09224547 18.07363647 +N 5.76929413 0.08228584 17.14854103 +H 4.57158815 -1.08146951 18.27138346 +H 3.86882617 0.29447411 17.67077372 +H 6.5053397 -0.58394141 17.40152322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 134, +label = "CC=[Pt] + CN=[Pt] <=> CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.70843e-08,'m^2/(molecule*s)'), n=0.530444, Ea=(128.972,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01269, dn = +|- 0.00162499, dEa = +|- 0.0102342 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02331535 1.67787125 12.60422662 +Pt 2.84276821 1.6793584 12.59791706 +Pt 5.68478023 1.67030926 12.58258432 +Pt 1.43615478 4.08774377 12.61787423 +Pt 4.29207439 4.13939447 12.64836491 +Pt 7.07342768 4.13945597 12.65704731 +Pt 2.85885756 6.58108256 12.62408808 +Pt 5.6826124 6.55644637 12.6341683 +Pt 8.50576851 6.58155521 12.62224605 +Pt -0.07504775 0.03122327 14.93878427 +Pt 2.96909309 0.04078709 14.92820914 +Pt 5.69315808 0.07595915 14.94073438 +Pt 1.44964052 2.61129864 15.09742736 +Pt 4.3061103 2.5254282 14.91105138 +Pt 7.09532481 2.52185672 14.93199785 +Pt 2.83496413 4.96107863 14.93123671 +Pt 5.6935787 4.9469851 15.20079318 +Pt 8.56178236 4.96511242 14.93112819 +C 4.80895214 4.5267881 18.11987817 +C 5.8259168 5.11415068 17.17812419 +H 5.01628017 4.83373326 19.15246056 +H 3.78340836 4.79689361 17.85931829 +H 4.87996272 3.43187507 18.07752427 +H 6.85779324 5.01785312 17.53350962 +N 5.69470044 8.11306924 16.08833222 +C 5.70530811 7.78066031 17.4364878 +H 6.62032381 8.04506278 17.97325876 +H 4.78097823 7.99806465 17.97843697 +H 5.73035292 6.48845595 17.40481042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 135, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.37114e-16,'m^2/(molecule*s)'), n=2.62944, Ea=(107.287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01445, dn = +|- 0.00184809, dEa = +|- 0.0116392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00909369 1.6502746 12.65471453 +Pt 2.8324149 1.67645412 12.57318423 +Pt 5.67329912 1.68120282 12.57935626 +Pt 1.41350072 4.12694308 12.56785658 +Pt 4.26842734 4.14722313 12.62313372 +Pt 7.05606724 4.16405282 12.65418494 +Pt 2.85341936 6.59843875 12.63142622 +Pt 5.64811897 6.56926323 12.69168308 +Pt 8.50406172 6.5784491 12.57552301 +Pt 0.02596337 0.18615983 15.09009443 +Pt 2.889058 0.10102136 14.89022883 +Pt 5.66981042 0.11083891 14.91758716 +Pt 1.47915461 2.59838702 14.93226676 +Pt 4.26550091 2.53252563 14.89403517 +Pt 7.1152074 2.57265843 14.91084945 +Pt 2.85081822 4.99750894 14.88788452 +Pt 5.73776642 4.92797359 15.19142181 +Pt 8.56993165 5.02013696 14.94626814 +C 5.03451722 3.99492654 18.07500332 +C 5.72134056 5.01247362 17.19865498 +H 3.98560299 3.84234412 17.81184998 +H 5.0920765 4.31460803 19.12495174 +H 5.53623671 3.01765639 18.00985583 +H 6.70354875 5.30383306 17.59141236 +H 4.99495999 6.19077085 17.24759887 +N 0.18249013 -0.05164801 17.08559122 +C 0.04463711 0.73239871 18.07900929 +H -0.31914177 1.75182661 17.94963026 +H 0.29910554 0.38664927 19.08161666 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 136, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14275e-19,'m^2/(molecule*s)'), n=2.57008, Ea=(40.5075,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01256, dn = +|- 0.00160775, dEa = +|- 0.0101256 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04686752 1.64955523 12.67607588 +Pt 2.88177987 1.66245389 12.57763846 +Pt 5.72441234 1.66846357 12.59580059 +Pt 1.46989195 4.12085088 12.58030823 +Pt 4.30450427 4.1219621 12.5816052 +Pt 7.13938584 4.08170329 12.63987976 +Pt 2.90213146 6.57508046 12.6124525 +Pt 5.69335168 6.5930095 12.64722656 +Pt 8.53421225 6.56142273 12.56682506 +Pt 0.19129687 0.01758982 15.13469193 +Pt 3.00737093 0.07674054 14.9335748 +Pt 5.7916575 0.05910117 14.86744479 +Pt 1.58005158 2.53274016 14.91031652 +Pt 4.36584063 2.52786511 14.89404354 +Pt 7.21103001 2.59363221 15.01176746 +Pt 2.96128063 4.95653116 14.92491495 +Pt 5.80584391 4.98696943 14.9062028 +Pt 8.66069617 5.00694707 14.9286474 +O 7.20383843 2.19120028 17.12775304 +C 7.55880361 3.16183119 18.1460275 +C 6.31595753 3.79723738 18.74983715 +H 8.11953007 2.6113188 18.91306928 +H 8.22661831 3.91813881 17.71890059 +H 5.73001123 4.31033481 17.98322373 +H 5.68695788 3.04293726 19.22766684 +H 6.60858728 4.53651836 19.5018547 +O 1.21460111 0.09978198 17.93421863 +C 0.07907779 -0.00215099 17.17800787 +H -0.51917869 -0.81203434 17.60716851 +H -0.6111165 1.13793887 17.15871837 +H 1.79243968 0.7893222 17.55888913 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 137, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54214e-11,'m^2/(molecule*s)'), n=-0.662269, Ea=(202.014,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05405, dn = +|- 0.00678139, dEa = +|- 0.042709 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00058465 1.52894593 12.64017129 +Pt 2.82048189 1.56262556 12.5872071 +Pt 5.6565515 1.56375281 12.57887944 +Pt 1.40879399 4.01623583 12.5866924 +Pt 4.23428346 4.02212355 12.58339509 +Pt 7.08241455 4.02063864 12.56493105 +Pt 2.8547572 6.4796761 12.66585053 +Pt 5.61846291 6.48483891 12.67288968 +Pt 8.48889731 6.47399202 12.58616569 +Pt -0.02180682 -0.16848471 15.35739445 +Pt 2.82929927 -0.16222591 14.92271882 +Pt 5.63055004 -0.17783213 14.91112666 +Pt 1.41826604 2.29243488 14.9216007 +Pt 4.23098381 2.28421137 14.9080362 +Pt 7.0631801 2.30079636 14.87671719 +Pt 2.8082722 4.72733134 14.93476802 +Pt 5.66813712 4.71153217 14.86779529 +Pt 8.48411129 4.73268924 14.92229437 +C 4.4577368 5.80573545 19.26527532 +C 5.09514897 5.99892522 17.93353932 +H 3.45206189 5.39074152 19.1948134 +H 4.4530702 6.70649063 19.87894959 +H 5.07348096 5.0548764 19.79089159 +H 5.05099496 5.14389546 17.26691082 +H 6.00870747 6.57768796 17.876875 +O -1.64765903 0.13841327 17.7069479 +O 0.23871998 1.40537858 17.79369078 +C -0.37306913 0.4813456 17.27972425 +H -1.90327597 0.80647587 18.37219835 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 138, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.04001e-09,'m^2/(molecule*s)'), n=0.534471, Ea=(193.483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03573, dn = +|- 0.0045228, dEa = +|- 0.0284844 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00175089 1.61205193 12.61789825 +Pt 2.82246872 1.62255488 12.55743342 +Pt 5.67069298 1.6307251 12.59573909 +Pt 1.40295487 4.1158253 12.61333252 +Pt 4.25712755 4.11592762 12.6175306 +Pt 7.07678343 4.14358769 12.59865158 +Pt 2.83374791 6.55225983 12.65984427 +Pt 5.62370241 6.52844723 12.73291933 +Pt 8.51525469 6.55373145 12.66835112 +Pt 0.02140738 -0.01263036 15.20547143 +Pt 2.8145466 0.03390505 14.95454834 +Pt 5.65672153 0.0566563 15.10683552 +Pt 1.44605041 2.46797317 14.87797456 +Pt 4.1843884 2.45873993 14.86156325 +Pt 7.10743928 2.54637932 14.87565037 +Pt 2.84500436 4.88074999 14.96082244 +Pt 5.63797424 4.86167707 15.20470026 +Pt 8.56014515 4.99633103 15.08081217 +C 8.3273276 4.98735034 18.14283164 +C 7.83667516 4.57667093 16.95731457 +C 6.71544924 3.78349406 16.60048009 +H 9.18803806 5.6386718 18.21950536 +H 7.84221247 4.67846023 19.06551469 +N 6.91685202 1.32823148 17.51856521 +C 7.0789466 0.82205442 16.31734645 +H 7.65133559 1.17833676 18.20824404 +H 6.56591306 2.54208896 17.36478566 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 139, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31548e-13,'m^2/(molecule*s)'), n=1.72212, Ea=(104.191,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02316, dn = +|- 0.00294999, dEa = +|- 0.0185789 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00255862 1.57475011 12.57008264 +Pt 2.82590637 1.56161287 12.58236716 +Pt 5.6593971 1.56559164 12.57936712 +Pt 1.44273645 4.01841315 12.65280344 +Pt 4.24748369 4.02941101 12.69456807 +Pt 7.04267071 4.01634115 12.65297692 +Pt 2.82602896 6.45192964 12.59528113 +Pt 5.66084578 6.44695397 12.60122896 +Pt 8.48848612 6.45265474 12.58272982 +Pt -0.00345243 -0.16291421 14.86393147 +Pt 2.82897855 -0.1684525 14.90668691 +Pt 5.63744951 -0.16650976 14.89685647 +Pt 1.38709692 2.22406617 14.94525939 +Pt 4.23820196 2.23729326 14.91225649 +Pt 7.08156447 2.22648615 14.94243597 +Pt 2.74978344 4.68948118 15.03620617 +Pt 5.72033254 4.6911017 15.11752211 +Pt 8.47063892 4.71009676 14.91846505 +C 5.64159599 4.80322045 17.11721783 +H 6.01430381 5.73242609 17.55751428 +H 6.000391 3.91817934 17.65067368 +H 4.28291975 4.81799209 17.21332785 +N 2.98974699 4.80913967 17.0916382 +H 2.59844864 4.00583079 17.58589652 +H 2.5928559 5.65926646 17.495306 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 140, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35354e-10,'m^2/(molecule*s)'), n=0.293465, Ea=(73.4527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01135, dn = +|- 0.00145345, dEa = +|- 0.00915378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01687539 1.5807095 12.68815271 +Pt 2.83901623 1.60208544 12.57175538 +Pt 5.69625038 1.60882413 12.64832035 +Pt 1.42377707 4.0532139 12.57540552 +Pt 4.25324471 4.05298416 12.5917711 +Pt 7.08693639 4.02174567 12.63088283 +Pt 2.86164345 6.51070103 12.64929333 +Pt 5.63693149 6.515009 12.64395865 +Pt 8.5004815 6.50410251 12.55986961 +Pt 0.02606636 -0.05536112 15.17829736 +Pt 2.86774117 -0.07650005 14.88331791 +Pt 5.64821178 -0.0886869 14.89774213 +Pt 1.43374794 2.40058736 14.88910958 +Pt 4.23434087 2.37865551 14.91205946 +Pt 7.04631753 2.40833734 15.20740895 +Pt 2.83262929 4.81479454 14.93308886 +Pt 5.67959919 4.81621666 14.91626569 +Pt 8.51459262 4.84458988 14.90520548 +O 7.88773796 3.3333364 17.88587012 +C 5.88289714 2.10244183 18.09003943 +C 7.14699954 2.32916844 17.28308675 +H 5.20741206 2.95484058 17.98055517 +H 6.14923342 2.00376224 19.14934613 +H 5.36489502 1.20109199 17.76155222 +H 7.76006774 1.3263087 17.31252617 +H 8.63131557 3.58066113 17.30258186 +C 1.06097615 0.02480048 18.07838237 +C -0.0720264 -0.10219407 17.10910673 +H 0.70047641 0.30597659 19.07432537 +H 1.52974776 -0.96781489 18.16137534 +H 1.83257643 0.72285784 17.75074015 +H -0.96975264 -0.57922757 17.51505421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 141, +label = "O=CC[Pt] + ON=[Pt] <=> O=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.606e-13,'m^2/(molecule*s)'), n=1.56203, Ea=(143.758,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01004, dn = +|- 0.0012876, dEa = +|- 0.00810929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02196681 1.59442549 12.64310324 +Pt 2.84489724 1.62526683 12.57440684 +Pt 5.68323881 1.61673837 12.58485578 +Pt 1.42376854 4.06962924 12.56052613 +Pt 4.28209065 4.07933629 12.62648116 +Pt 7.06576902 4.08960071 12.63720015 +Pt 2.87114737 6.53290645 12.6406173 +Pt 5.66145037 6.51094319 12.68629349 +Pt 8.51176686 6.52107457 12.5728932 +Pt 0.05722959 -0.04897311 15.11549895 +Pt 2.9107458 -0.01098894 14.8893349 +Pt 5.68552219 -0.03663864 14.91151322 +Pt 1.47226622 2.43146504 14.9425931 +Pt 4.28294764 2.39925921 14.9121794 +Pt 7.1199561 2.42202208 14.90583761 +Pt 2.83537298 4.83081523 14.88628087 +Pt 5.72534246 4.86142019 15.14191854 +Pt 8.56375698 4.8636502 14.91466439 +O 5.71514156 3.4761318 18.9093331 +C 5.68531568 5.00414096 17.11853859 +C 5.09401455 3.91831465 17.95521191 +H 6.57253203 5.45267782 17.57930415 +H 4.73173466 6.0835475 17.33690601 +H 4.09471617 3.5347394 17.67645061 +O 0.65997855 0.70312908 17.84585201 +N -0.00328934 -0.22165469 17.08548261 +H 0.90266403 1.45744519 17.25448498 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 142, +label = "CC[Pt] + [Pt]NN=O <=> CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.00788e-19,'m^2/(molecule*s)'), n=2.54222, Ea=(105.004,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01229, dn = +|- 0.00157323, dEa = +|- 0.00990815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02274434 1.53232259 12.59567508 +Pt 2.84155753 1.55315142 12.568565 +Pt 5.66960656 1.54933856 12.56686823 +Pt 1.41934923 4.00925495 12.56259215 +Pt 4.28370229 4.01189815 12.63939801 +Pt 7.06327671 4.02981902 12.65300127 +Pt 2.86606715 6.4632319 12.63015415 +Pt 5.63988959 6.44519133 12.69058437 +Pt 8.49703818 6.45045401 12.57134244 +Pt 0.03928679 -0.16974093 15.08851766 +Pt 2.88083999 -0.16964697 14.89433925 +Pt 5.66357672 -0.17074209 14.8820376 +Pt 1.4758884 2.30227295 14.88899181 +Pt 4.27423936 2.25308715 14.90752306 +Pt 7.12532079 2.26595738 14.85162872 +Pt 2.84920352 4.71090686 14.8894652 +Pt 5.76606828 4.65537894 15.16429751 +Pt 8.57647433 4.72929624 14.94529475 +C 5.97620965 3.47369693 18.04280239 +C 5.97325694 4.67853582 17.1495088 +H 5.21870489 2.73634956 17.77291603 +H 5.77932795 3.80657508 19.07092001 +H 6.96009662 2.98967214 18.05340261 +H 6.6865186 5.44386887 17.48270067 +H 4.74754921 5.32625147 17.34351795 +O 4.30880958 8.37001142 17.77473091 +N 3.92428642 6.1709936 17.75970446 +N 4.17766069 7.30958083 17.13196771 +H 3.96270974 6.33619736 18.77405969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 143, +label = "OCC[Pt] + C=C(O)[Pt] <=> C=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.72476e-09,'m^2/(molecule*s)'), n=-0.0606489, Ea=(162.193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00295, dn = +|- 0.000379201, dEa = +|- 0.0023882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01010735 1.61190166 12.68277873 +Pt 2.80316533 1.66288433 12.5783845 +Pt 5.64416833 1.64012238 12.61114186 +Pt 1.38798729 4.10152715 12.57946653 +Pt 4.22687493 4.110855 12.5625673 +Pt 7.07664046 4.12934223 12.55302037 +Pt 2.83308379 6.58525152 12.67096256 +Pt 5.60751421 6.59115655 12.65697077 +Pt 8.51863613 6.57925727 12.63820997 +Pt 0.00515099 0.06841434 15.40302316 +Pt 2.83028128 0.06295326 14.87680564 +Pt 5.60178057 0.03266882 15.09490652 +Pt 1.40516664 2.53290361 14.96188568 +Pt 4.19580601 2.51246826 14.90144486 +Pt 7.03083183 2.56501567 14.8364606 +Pt 2.79058749 4.9267977 14.86825591 +Pt 5.63169435 4.9237289 14.85631381 +Pt 8.45138239 4.94747823 14.94723911 +O 3.33656999 6.0251456 19.48408163 +C 4.21959199 5.6180947 18.43371061 +C 4.86443809 6.74895359 17.64912191 +H 3.64214812 4.95812851 17.78228677 +H 5.04245911 5.00932031 18.84429305 +H 5.15850129 7.59917675 18.26096679 +H 5.75053731 6.37155738 17.13382513 +H 3.85878997 6.41355756 20.19842893 +O -0.88669225 1.76404307 17.66929866 +C -2.38637094 0.01629449 17.15270835 +C -1.06584141 0.60864023 16.99954262 +H -2.40912624 -1.03126647 17.43074743 +H -3.06903427 0.62289974 17.74900682 +H -0.10838613 2.23780873 17.30677722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 144, +label = "CC[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06455e-19,'m^2/(molecule*s)'), n=2.60104, Ea=(168.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01905, dn = +|- 0.00243174, dEa = +|- 0.0153151 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01617307 1.5967279 12.60419736 +Pt 2.81626666 1.61667302 12.56896936 +Pt 5.65099841 1.60897477 12.59239492 +Pt 1.3959055 4.06804131 12.56898445 +Pt 4.25680069 4.07828646 12.65129867 +Pt 7.02971813 4.0744065 12.65777505 +Pt 2.82961189 6.52374733 12.62617722 +Pt 5.62886847 6.50024143 12.65785622 +Pt 8.48029979 6.51402179 12.57837479 +Pt -0.05806551 -0.02231362 15.08842975 +Pt 2.80057143 -0.03196567 14.87789623 +Pt 5.61481838 -0.05218041 14.92997642 +Pt 1.37643553 2.4036869 14.9056647 +Pt 4.19971337 2.38638547 14.9038119 +Pt 7.05219119 2.37500903 14.93534348 +Pt 2.77425296 4.84539517 14.90236851 +Pt 5.63331929 4.86040332 15.20058316 +Pt 8.47435832 4.84777159 14.91112222 +C 4.94324708 4.10653359 18.09938816 +C 5.69029752 4.989653 17.14767551 +H 3.92091 3.89416217 17.78417257 +H 4.93211899 4.54183478 19.10442843 +H 5.47693257 3.14745571 18.15806868 +H 6.6035287 5.4409976 17.54929676 +H 4.94258901 6.30022737 17.22732682 +O -1.13817795 -0.44784045 17.96916175 +O 0.69066371 0.94290479 17.92821497 +C 0.09674161 -0.03964394 17.51741419 +H -1.47586238 0.26301555 18.54432106 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 145, +label = "CCC=[Pt] + vacantX <=> CC[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.96548e-05,'m^2/(molecule*s)'), n=-0.571305, Ea=(119.346,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06399, dn = +|- 0.00799143, dEa = +|- 0.0503298 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} +11 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04175343 1.63449283 12.67712566 +Pt 2.91595125 1.61935788 12.60673441 +Pt 5.74499558 1.61992271 12.63384621 +Pt 1.48797025 4.06691064 12.58558423 +Pt 4.32709071 4.06550912 12.61795276 +Pt 7.14980827 4.06757636 12.62954239 +Pt 2.90890486 6.52284339 12.59324124 +Pt 5.74013688 6.50510114 12.6241662 +Pt 8.56149411 6.53183086 12.58596856 +Pt 0.19932595 -0.06753977 14.95445664 +Pt 3.01463302 -0.0447755 14.96271946 +Pt 5.84855212 -0.0934844 14.93970216 +Pt 1.63166792 2.41373323 14.93353698 +Pt 4.4247448 2.357267 15.0189835 +Pt 7.31675397 2.37939803 15.09868187 +Pt 2.99626464 4.87104179 14.92776834 +Pt 5.85928485 4.89644291 15.05007767 +Pt 8.71092572 4.89500287 14.91066277 +C 7.20155396 2.73882811 17.4922298 +C 6.5716153 1.69784567 18.39107069 +C 5.78774932 3.28443695 16.26292176 +H 8.2410097 2.48268778 17.26479155 +H 7.2125788 3.75335898 17.88882863 +H 5.51742535 1.89672163 18.59777019 +H 7.10442588 1.69930457 19.34893856 +H 6.65224231 0.69767388 17.96245295 +H 5.17213896 3.46853448 17.14801441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 146, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71283e-06,'m^2/(molecule*s)'), n=-0.0815227, Ea=(35.7268,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00984, dn = +|- 0.00126215, dEa = +|- 0.00794899 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02081818 1.66642187 12.64799118 +Pt 2.83675429 1.66778687 12.64810113 +Pt 5.65650668 1.64668548 12.6282466 +Pt 1.40949341 4.10312119 12.60513706 +Pt 4.24250512 4.0847952 12.6349313 +Pt 7.07201214 4.08471455 12.63416725 +Pt 2.82520677 6.55162357 12.6008152 +Pt 5.65830544 6.55545275 12.57596317 +Pt 8.48908718 6.55380919 12.60175081 +Pt 0.00346485 -0.00075838 14.94080321 +Pt 2.79144741 0.00348616 14.94413602 +Pt 5.64702342 -0.01694401 14.97243007 +Pt 1.39582184 2.47994783 14.95651158 +Pt 4.17079146 2.45429694 15.10333403 +Pt 7.12646671 2.45427825 15.11089666 +Pt 2.80341104 4.93962274 14.94892155 +Pt 5.64760211 4.97382279 14.93675058 +Pt 8.48815253 4.94362056 14.94869979 +O 5.68445745 2.24600078 17.64359721 +C 5.64752543 2.31369248 16.33218298 +H 4.78129473 2.21701353 18.01526214 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 147, +label = "CC(C)[Pt] + O=C[Pt] <=> O=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.02239e-14,'m^2/(molecule*s)'), n=1.32904, Ea=(115.188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02615, dn = +|- 0.00332565, dEa = +|- 0.0209449 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,D} +13 *4 C u0 p0 c0 {12,D} {14,S} {15,S} +14 *3 H u0 p0 c0 {13,S} +15 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 *4 C u0 p0 c0 {13,D} {15,D} +15 *5 X u0 p0 c0 {14,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02359934 1.63967197 12.65169494 +Pt 2.8129566 1.65258063 12.5886842 +Pt 5.64862822 1.65677804 12.61239063 +Pt 1.39890548 4.10558236 12.58834994 +Pt 4.22535633 4.10583212 12.60329735 +Pt 7.06059958 4.10566049 12.59444773 +Pt 2.83322611 6.56928359 12.6518935 +Pt 5.62583345 6.56839263 12.64036465 +Pt 8.47642392 6.55591139 12.57886692 +Pt -0.0333713 0.00304767 15.14530096 +Pt 2.8029479 0.03612799 14.92572579 +Pt 5.59422786 0.03143122 14.93348276 +Pt 1.3746044 2.50280164 14.92887873 +Pt 4.1915631 2.48692877 14.94347297 +Pt 7.01413915 2.49603633 14.97150103 +Pt 2.77195362 4.92167945 14.94658349 +Pt 5.6240755 4.91891279 14.93614487 +Pt 8.44553496 4.94227517 14.9355949 +C 8.12658432 3.15124567 18.81591407 +C 5.97006728 1.71529051 18.83146667 +C 6.86766782 2.69794334 18.18433281 +H 7.86364763 3.92727749 19.55829694 +H 8.8018689 3.62846273 18.10154029 +H 8.64457107 2.35425377 19.35522781 +H 6.50933254 0.97278141 19.4242332 +H 5.30441425 2.26890093 19.51711226 +H 5.31297474 1.22086707 18.10984722 +H 6.41769962 3.36360115 17.45380836 +O 0.34050815 -0.52215917 17.98557918 +C -0.09040933 0.17491847 17.10738381 +H -0.65384714 1.14096567 17.33292284 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 148, +label = "O=CC[Pt] + ON[Pt] <=> O=CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48563e-15,'m^2/(molecule*s)'), n=2.52413, Ea=(61.1983,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01028, dn = +|- 0.00131804, dEa = +|- 0.00830097 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04340137 1.6499251 12.64892253 +Pt 2.8699165 1.67592202 12.58171099 +Pt 5.70951871 1.68211884 12.58831495 +Pt 1.44718593 4.11990235 12.56706016 +Pt 4.30415989 4.1366767 12.61133488 +Pt 7.09579529 4.15125506 12.64136997 +Pt 2.88051181 6.58954236 12.60463343 +Pt 5.687988 6.57346682 12.69480031 +Pt 8.5338479 6.58009709 12.57857996 +Pt 0.07796016 0.16835282 15.06540275 +Pt 2.9660321 0.12581422 14.91709159 +Pt 5.75010642 0.11189579 14.91529699 +Pt 1.55417308 2.58183667 14.93955951 +Pt 4.35302893 2.53978813 14.91322203 +Pt 7.19463578 2.5800334 14.92723819 +Pt 2.92846748 4.9929228 14.87003068 +Pt 5.8204406 4.97615769 15.11377684 +Pt 8.6445554 5.01540879 14.92248719 +O 6.91828914 4.57123222 19.09959 +C 5.68427142 4.98004367 17.12667284 +C 6.87539998 5.09700986 17.99330915 +H 4.96716509 4.25732986 17.53100255 +H 5.05664423 6.20601311 17.26698681 +H 7.71929456 5.71607029 17.62398633 +O 4.69927836 8.32885563 17.9875748 +N 4.33351273 7.25418913 17.14207449 +H 3.40157515 7.01116914 17.49628844 +H 5.51313638 8.68936903 17.58434413 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 149, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80929e-15,'m^2/(molecule*s)'), n=1.14657, Ea=(188.695,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02465, dn = +|- 0.00313762, dEa = +|- 0.0197607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00133093 1.52566959 12.65461567 +Pt 2.81989382 1.56768042 12.58335166 +Pt 5.65750335 1.5686874 12.57565304 +Pt 1.40716494 4.01999499 12.57861071 +Pt 4.23663236 4.02447657 12.57742819 +Pt 7.08258004 4.02647289 12.56151221 +Pt 2.85940375 6.48597523 12.67607686 +Pt 5.61568804 6.48999613 12.67437789 +Pt 8.49157676 6.47934793 12.57790741 +Pt -0.02829621 -0.1487013 15.42672479 +Pt 2.83784064 -0.14859614 14.90565357 +Pt 5.62081115 -0.1667352 14.89957976 +Pt 1.4262224 2.31342645 14.91424051 +Pt 4.2301778 2.30086155 14.90688852 +Pt 7.05698735 2.32539347 14.86181747 +Pt 2.80463353 4.73252409 14.91405633 +Pt 5.66786724 4.73018503 14.861948 +Pt 8.48360259 4.74826569 14.91543985 +C 4.8503507 6.46871949 17.61530191 +H 5.86342217 6.85424755 17.63434886 +H 4.7655985 5.43548145 17.28465995 +H 4.38513398 6.53903985 18.59729752 +O -1.87498163 0.12521782 17.63843238 +O -0.18965936 1.66203058 17.7343314 +C -0.61917634 0.61273681 17.28956774 +H -2.30687324 0.82966371 18.15876328 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 150, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.3445e-06,'m^2/(molecule*s)'), n=-0.558988, Ea=(116.46,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04606, dn = +|- 0.00580134, dEa = +|- 0.0365367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00691268 1.63875758 12.61418242 +Pt 2.82838961 1.63673163 12.61160715 +Pt 5.670041 1.62843988 12.58942816 +Pt 1.42300685 4.04339092 12.6278091 +Pt 4.28264896 4.09477196 12.66227027 +Pt 7.05795856 4.09669024 12.66127896 +Pt 2.8464307 6.52531157 12.59692617 +Pt 5.67089477 6.51382232 12.64067754 +Pt 8.49802961 6.52474499 12.58553331 +Pt -0.05029621 -0.02822802 14.9609739 +Pt 2.90646806 -0.01788774 14.94337931 +Pt 5.67250278 -0.01279661 14.91012683 +Pt 1.42909371 2.46509654 15.14031489 +Pt 4.28231166 2.45076632 14.93594067 +Pt 7.05965656 2.46474124 14.93283457 +Pt 2.81471169 4.88176696 14.93074754 +Pt 5.65053285 4.86017976 15.25168919 +Pt 8.52352231 4.89346903 14.94468931 +O 6.83232589 4.45387551 17.90672386 +C 4.50419117 4.50298906 18.12321264 +C 5.70389818 4.96632263 17.33014629 +H 3.59417452 5.00726664 17.7991816 +H 4.37521495 3.41985097 18.00115115 +H 4.67266775 4.70062264 19.18784666 +H 7.61021448 4.68004124 17.35482658 +N 1.41894353 0.30651834 17.4331075 +C 1.36120839 0.72197719 16.19122122 +H 2.05612257 0.75663084 18.08874525 +H 1.46397619 -0.99574215 17.40596646 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 151, +label = "C=C(C)[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84995e-11,'m^2/(molecule*s)'), n=0.728203, Ea=(120.789,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03164, dn = +|- 0.00401346, dEa = +|- 0.0252767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02217114 1.60922395 12.61100955 +Pt 2.81506374 1.60744121 12.60392808 +Pt 5.64868347 1.62631991 12.60565234 +Pt 1.40174226 4.10103003 12.54795118 +Pt 4.24539838 4.08562581 12.63523867 +Pt 7.04045142 4.08346634 12.61924918 +Pt 2.83999175 6.56319163 12.65588174 +Pt 5.64018143 6.51282712 12.6695882 +Pt 8.4486325 6.5626981 12.65090568 +Pt -0.02769028 -0.02055857 15.14034199 +Pt 2.78963012 -0.01424952 15.12575333 +Pt 5.62907351 -0.02968477 14.96652723 +Pt 1.37878969 2.50639228 14.8534365 +Pt 4.2005412 2.39186702 14.92685141 +Pt 7.0474228 2.40382795 14.94632753 +Pt 2.77903048 4.88887768 14.90613239 +Pt 5.61511687 4.74331836 15.11150692 +Pt 8.46745338 4.88787032 14.88416353 +C 4.32301425 4.57064413 17.99851582 +C 6.81623578 4.42587572 17.84979154 +C 5.63680544 4.83102604 17.29192171 +H 3.92400734 3.58845764 17.72856135 +H 3.56630456 5.31062642 17.72717986 +H 4.46777177 4.60465084 19.08389274 +H 6.81673655 3.81215349 18.74909505 +H 7.78307566 4.72511957 17.45839535 +C 1.38798177 0.84716212 17.84269189 +C 1.38398666 0.08073448 16.54551099 +H 1.20186509 1.91313803 17.67840669 +H 0.6059479 0.46411252 18.50910751 +H 2.35509721 0.7375345 18.34674782 +H 1.46005939 -1.23192739 16.9586034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 152, +label = "CCC[Pt] + CC(C)=[Pt] <=> CCC=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.21279e-10,'m^2/(molecule*s)'), n=0.443116, Ea=(76.3626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01094, dn = +|- 0.00140169, dEa = +|- 0.00882781 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *3 C u0 p0 c0 {12,S} {20,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {14,D} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02243002 1.66624722 12.68363409 +Pt 2.77962169 1.6564603 12.63506501 +Pt 5.67583672 1.65954142 12.64643258 +Pt 1.39379547 4.05638182 12.65638774 +Pt 4.22867637 4.09000627 12.58552902 +Pt 7.05838906 4.06761675 12.6394047 +Pt 2.81107797 6.5347145 12.56811797 +Pt 5.64271899 6.5414746 12.570496 +Pt 8.47991315 6.54428201 12.55611956 +Pt -0.04817054 -0.01148621 14.87928449 +Pt 2.80281383 -0.00514864 14.87630553 +Pt 5.6132236 -0.00525043 14.89266801 +Pt 1.38619242 2.44167516 15.24159858 +Pt 4.19484635 2.4645757 14.90060444 +Pt 7.04920765 2.46615261 15.18293097 +Pt 2.79965828 4.92658571 14.91365294 +Pt 5.61014615 4.92746241 14.91275573 +Pt 8.46114079 4.95107374 14.88900206 +C 6.43793771 1.71566564 18.11903054 +C 6.61450541 2.11542634 19.59200476 +C 7.11875687 2.64782361 17.14669062 +H 6.73988022 0.67778049 17.94320717 +H 5.36974143 1.75207509 17.85470379 +H 7.65374075 2.03024476 19.91586303 +H 6.01138634 1.47056453 20.23584106 +H 6.29371995 3.14817246 19.75692006 +H 7.14221599 3.69118036 17.48268524 +H 8.46269239 2.45426799 17.34290501 +C 1.71622472 3.59404488 18.05624069 +C 1.54402756 1.0673217 17.97492001 +C 1.23175182 2.3819022 17.27641622 +H 1.43372906 3.50770372 19.11322122 +H 1.33440529 4.53490637 17.65854496 +H 2.81100887 3.63279664 18.00187713 +H 2.61150725 0.84776213 17.85176734 +H 0.99143595 0.22379669 17.55831629 +H 1.3377371 1.1416075 19.04965676 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 153, +label = "CC(C)[Pt] + [Pt]C=N <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35529e-10,'m^2/(molecule*s)'), n=0.791826, Ea=(188.633,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04272, dn = +|- 0.0053895, dEa = +|- 0.0339429 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02152506 1.5890182 12.67812978 +Pt 2.80218013 1.5880515 12.62445325 +Pt 5.68143072 1.59150762 12.65723082 +Pt 1.40730085 4.00004987 12.62609102 +Pt 4.23504035 4.02477699 12.59162258 +Pt 7.07036878 3.99885445 12.63780711 +Pt 2.82014028 6.47282436 12.57395839 +Pt 5.66072691 6.48028881 12.56872899 +Pt 8.48878865 6.48056084 12.56111495 +Pt -0.0112642 -0.1351388 14.87431561 +Pt 2.81655506 -0.13018734 14.90560322 +Pt 5.63464088 -0.13577857 14.88614835 +Pt 1.40901738 2.3311953 15.12593176 +Pt 4.21353167 2.32950431 14.93546746 +Pt 7.04563587 2.35667663 15.22452329 +Pt 2.81361834 4.77818613 14.92837975 +Pt 5.6288061 4.80474008 14.90102643 +Pt 8.4784105 4.81101228 14.88969364 +C 7.05231149 3.67743738 17.9755355 +C 6.704958 1.16759021 18.00226263 +C 7.16029513 2.37609358 17.21831927 +H 6.0074689 4.01304737 17.93726785 +H 7.66790623 4.4705105 17.54775827 +H 7.33144255 3.54103879 19.02652295 +H 6.98425317 0.21866474 17.54360824 +H 7.08890996 1.2046859 19.02911552 +H 5.60756069 1.19275775 18.05758014 +H 8.5783759 2.23404437 17.2349524 +N 1.83928901 3.15685093 17.96164422 +C 1.31298284 2.15120315 17.35859555 +H 1.54045846 1.09188103 17.54280798 +H 2.69931235 2.94425384 18.47133273 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 154, +label = "[Pt]CCC#[Pt] + O[Pt] <=> [Pt]=CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14227e-09,'m^2/(molecule*s)'), n=0.566781, Ea=(108.423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01213, dn = +|- 0.00155284, dEa = +|- 0.00977977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01210026 1.62241628 12.67667347 +Pt 2.81874063 1.61959231 12.65288905 +Pt 5.68155305 1.60824083 12.65147938 +Pt 1.42432649 4.04224912 12.60918135 +Pt 4.24312135 4.03005039 12.62956226 +Pt 7.07846294 4.03647605 12.6169001 +Pt 2.81264115 6.51007634 12.60909776 +Pt 5.66354761 6.5047004 12.55485745 +Pt 8.50701079 6.52584149 12.58960352 +Pt 0.02692597 -0.11920061 14.88893698 +Pt 2.82034891 -0.12733956 14.91575786 +Pt 5.67244825 -0.14355285 15.07964309 +Pt 1.49322473 2.35121445 15.01369412 +Pt 4.25516967 2.39644852 15.08209025 +Pt 7.11550398 2.43030828 15.16773321 +Pt 2.85998066 4.83612581 14.95090367 +Pt 5.66193772 4.87859446 14.91224193 +Pt 8.51068471 4.85107099 14.86946386 +C 6.00131134 1.69785078 17.62833461 +C 7.09709977 2.68083716 17.23403431 +C 5.55554081 1.44919685 16.20354823 +H 6.38324468 0.76800678 18.06233255 +H 5.20929518 2.09874647 18.27193473 +H 6.88807477 3.70953648 17.54581596 +H 8.62848838 2.42446827 17.33358849 +O 1.22624499 2.31219834 17.23714223 +H 1.63119646 3.11758169 17.60143934 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 155, +label = "CCC[Pt] + CC=[Pt] <=> CCC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.09689e-11,'m^2/(molecule*s)'), n=0.357266, Ea=(97.5597,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01607, dn = +|- 0.00205362, dEa = +|- 0.0129337 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01081549 1.64527446 12.67371015 +Pt 2.86657541 1.64439915 12.56803017 +Pt 5.72002129 1.65576949 12.65375165 +Pt 1.44532518 4.11146423 12.57229471 +Pt 4.27471151 4.10033834 12.5867436 +Pt 7.11223744 4.06323915 12.64920793 +Pt 2.88657041 6.57119454 12.66112798 +Pt 5.66578842 6.56653748 12.63087634 +Pt 8.52927296 6.54699665 12.5662326 +Pt 0.05989939 0.0137765 15.16247794 +Pt 2.9086215 0.01212827 14.89033513 +Pt 5.68168859 -0.01285605 14.92984922 +Pt 1.48751721 2.49090906 14.86446684 +Pt 4.27948842 2.46551758 14.90721939 +Pt 7.10135572 2.45888792 15.21493072 +Pt 2.87622519 4.90383393 14.9245897 +Pt 5.72310713 4.91870373 14.89859383 +Pt 8.55656998 4.92909911 14.93010113 +C 6.13964725 1.93443364 18.16793611 +C 5.21247913 3.09447731 18.55326624 +C 7.24873775 2.33243673 17.21116437 +H 6.61494338 1.56763772 19.08869034 +H 5.55122026 1.11080639 17.75428629 +H 5.78433386 3.931983 18.96273951 +H 4.50702375 2.76059162 19.31939304 +H 4.64303201 3.44318759 17.69027194 +H 7.92629347 3.09169533 17.62168327 +H 8.01341299 1.32095331 17.2733608 +C -0.32289372 -0.74532853 18.13115705 +C 0.23727063 0.22015877 17.12638107 +H -0.30490024 -0.32319534 19.14276362 +H -1.3302087 -1.08722544 17.89078115 +H 0.33215245 -1.62035704 18.1316646 +H 1.18634321 0.67308816 17.43292512 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 156, +label = "CC(C)=[Pt] + NC#[Pt] <=> CC(C)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.92449e-06,'m^2/(molecule*s)'), n=-0.388542, Ea=(182.87,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01453, dn = +|- 0.00185889, dEa = +|- 0.0117072 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {5,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05428636 1.60976995 12.58770788 +Pt 2.82401801 1.64731647 12.6216341 +Pt 5.65859455 1.65671153 12.56110887 +Pt 1.46763145 4.09256515 12.61681544 +Pt 4.29275148 4.12939987 12.66149607 +Pt 7.08192462 4.15692152 12.58932711 +Pt 2.88112267 6.56420898 12.64872171 +Pt 5.64938511 6.52018256 12.80019528 +Pt 8.50255752 6.57346061 12.5622498 +Pt 0.07395803 0.06268065 15.31148262 +Pt 2.90771025 0.0430958 14.95777353 +Pt 5.70323024 0.03317666 14.89650253 +Pt 1.45915102 2.51688197 15.10576665 +Pt 4.25250684 2.49953115 14.90305491 +Pt 7.09553582 2.486128 14.74152663 +Pt 2.93959071 4.97872819 14.97586946 +Pt 5.8013191 4.9093558 15.41503468 +Pt 8.59679558 4.99543768 14.85468073 +C 6.90286972 5.50661017 18.1642542 +C 5.00867365 3.833454 18.12337765 +C 6.17309646 4.44183923 17.36774053 +H 6.26116804 6.38990509 18.29855542 +H 7.83157407 5.83429367 17.69616202 +H 7.13808167 5.12118737 19.16618905 +H 5.32272703 3.57450396 19.1444424 +H 4.60268279 2.93824715 17.64575326 +H 4.1864407 4.55804571 18.21444802 +N 7.97797582 2.36684574 17.4226667 +C 8.34910284 1.88139238 16.24831088 +H 7.71630634 1.71013959 18.15644033 +H 7.17285114 3.3412646 17.3485533 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 157, +label = "O=CC[Pt] + [Pt]NN=O <=> O=CC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.41306e-18,'m^2/(molecule*s)'), n=2.77826, Ea=(131.576,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03803, dn = +|- 0.00480822, dEa = +|- 0.0302821 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03745214 1.6546086 12.58264085 +Pt 2.78485408 1.62596542 12.64354847 +Pt 5.61748086 1.65683958 12.58792549 +Pt 1.39369023 4.09896115 12.56502704 +Pt 4.22921335 4.13130629 12.64094585 +Pt 7.02206324 4.11212756 12.60455816 +Pt 2.79189508 6.56429367 12.58537969 +Pt 5.63403584 6.54939865 12.68939399 +Pt 8.44854249 6.56912425 12.59558017 +Pt -0.13322527 0.07709141 14.92452941 +Pt 2.73383208 0.11578027 15.03758378 +Pt 5.57179576 0.06820902 14.93045727 +Pt 1.29025234 2.54112383 14.93816915 +Pt 4.14139759 2.53923753 14.913023 +Pt 6.98210027 2.49323929 14.9085965 +Pt 2.70210576 4.97294723 14.93234204 +Pt 5.54937275 4.94148596 15.11699436 +Pt 8.42450134 4.94103288 14.8503335 +O 4.5789368 4.35942904 19.08144489 +C 5.76018114 4.91221166 17.11832186 +C 4.5785084 4.93221587 17.9964664 +H 6.53537021 4.2303793 17.48922096 +H 6.43346118 6.17878524 17.24605362 +H 3.69429732 5.51136467 17.65734197 +O 4.33235903 0.61605651 18.60456072 +N 2.80409 -0.08764348 17.12762845 +N 4.17078453 -0.16872244 17.70266103 +H 2.294319 0.64287892 17.64816553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 158, +label = "O=CC[Pt] + CC=[Pt] <=> O=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.71353e-13,'m^2/(molecule*s)'), n=1.40298, Ea=(100.939,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00954, dn = +|- 0.00122369, dEa = +|- 0.00770679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01707048 1.59365075 12.64373261 +Pt 2.80831785 1.6342384 12.5736519 +Pt 5.6409382 1.63041073 12.58365324 +Pt 1.39050991 4.07349964 12.56467185 +Pt 4.24321814 4.09518471 12.6408579 +Pt 7.02760802 4.09242348 12.63780246 +Pt 2.82967322 6.54584877 12.64275043 +Pt 5.61616183 6.51362924 12.67744674 +Pt 8.47260794 6.5294741 12.57102733 +Pt -0.05018701 -0.00328479 15.19790551 +Pt 2.80798077 0.02376033 14.87753622 +Pt 5.60023969 -0.00304925 14.90675724 +Pt 1.37243936 2.46030919 14.93084078 +Pt 4.19210643 2.43338121 14.91201634 +Pt 7.0394505 2.42509233 14.90509465 +Pt 2.75073138 4.88221301 14.89354293 +Pt 5.63464541 4.91734213 15.14092746 +Pt 8.47244773 4.89401821 14.89972192 +O 5.53362416 3.2584971 18.67262112 +C 5.67529942 4.99082216 17.09372732 +C 4.92241928 3.98545093 17.9018626 +H 6.59494757 5.34510769 17.56777731 +H 4.86815767 6.17818878 17.32795504 +H 3.83014638 3.91090408 17.75345906 +C -1.13713333 -0.09489362 18.11092152 +C 0.08240914 -0.08979326 17.21841427 +H -1.5962964 0.89980577 18.09988095 +H -1.88904415 -0.82230331 17.80052754 +H -0.84441444 -0.30619746 19.14687458 +H 0.87460168 0.57686734 17.57552049 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 159, +label = "CC=C[Pt] + NC[Pt] <=> CC=CCN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.95717e-19,'m^2/(molecule*s)'), n=1.90037, Ea=(165.557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02902, dn = +|- 0.00368621, dEa = +|- 0.0232156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01022019 1.66451493 12.65302493 +Pt 2.85909146 1.66380247 12.57946959 +Pt 5.70046855 1.64661558 12.64856769 +Pt 1.41994169 4.09645733 12.6147707 +Pt 4.28279849 4.06697855 12.69856538 +Pt 7.08680161 4.07045927 12.67057022 +Pt 2.85876517 6.52522486 12.56799296 +Pt 5.66180943 6.52231281 12.5756406 +Pt 8.4935922 6.5086155 12.58783509 +Pt 0.01015582 0.04871781 14.90769931 +Pt 2.84968284 0.0587911 14.85170839 +Pt 5.67803008 -0.0636037 14.83985282 +Pt 1.47623056 2.471579 14.9538269 +Pt 4.27305403 2.4999404 15.03031727 +Pt 7.06883372 2.50906991 15.19206297 +Pt 2.82631972 4.93811736 14.96297835 +Pt 5.64699405 5.06234791 15.05522874 +Pt 8.51269031 4.89260347 15.05600772 +C 5.25066126 5.02156834 18.0930787 +C 6.34813751 4.96094742 17.02242957 +C 7.26858773 3.81180902 16.76979164 +H 4.36331554 4.4297404 17.87849211 +H 5.65289488 4.74186832 19.07701877 +H 4.90981412 6.05734088 18.1593659 +H 6.98696962 5.83249335 17.20910809 +H 8.12534417 3.67630173 17.43610204 +N 4.80601784 1.99305373 17.20537057 +C 6.22148077 2.11582593 17.48759444 +H 6.73746305 1.16225335 17.44198298 +H 6.41201101 2.61716483 18.43175407 +H 4.21536793 2.53376137 17.82724613 +H 4.50265036 1.02084198 17.18794553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 160, +label = "CC(C)[Pt] + CC(O)=[Pt] <=> CC(C)=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.76354e-11,'m^2/(molecule*s)'), n=0.263093, Ea=(59.4431,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02339, dn = +|- 0.00297909, dEa = +|- 0.0187623 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05352756 1.63317997 12.68678901 +Pt 2.80791888 1.64404634 12.56934092 +Pt 5.66479864 1.6621065 12.65572733 +Pt 1.392445 4.09673301 12.57056319 +Pt 4.22489475 4.1021253 12.5821622 +Pt 7.04870272 4.05964996 12.64593277 +Pt 2.83050172 6.56987712 12.6483643 +Pt 5.6121422 6.5680506 12.63514932 +Pt 8.4707642 6.55128001 12.56041625 +Pt -0.0563821 -0.01953019 15.21408196 +Pt 2.79207649 0.02443632 14.90651513 +Pt 5.58355031 0.00660667 14.90304308 +Pt 1.37565633 2.46710775 14.88016012 +Pt 4.17166019 2.4789133 14.89443479 +Pt 7.03334972 2.48348168 15.23857892 +Pt 2.76484126 4.90969799 14.90047652 +Pt 5.60201437 4.93275298 14.91177644 +Pt 8.4410347 4.95029453 14.87646835 +C 8.04733105 3.29658248 17.98758755 +C 5.83016426 2.08790955 17.99849348 +C 7.06639916 2.45293106 17.2120197 +H 8.11999978 2.96110483 19.02863325 +H 7.66401634 4.32737518 17.99046049 +H 9.04198267 3.32647004 17.54126011 +H 6.08124752 1.8437703 19.0374952 +H 5.17885193 2.97304088 18.01273964 +H 5.25741147 1.27496755 17.55370197 +H 7.8258494 1.12145293 17.32866419 +O 1.17122703 0.27616728 17.87816812 +C -0.85395128 -0.91754018 18.09550279 +C -0.06467368 0.09161309 17.27938236 +H -1.90357075 -0.9328797 17.80450392 +H -0.43784108 -1.91759721 17.94407783 +H -0.77055784 -0.66589064 19.15991199 +H 1.75614345 0.75483891 17.25814226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 161, +label = "O=CC[Pt] + NC=[Pt] <=> NC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52523e-16,'m^2/(molecule*s)'), n=1.56111, Ea=(84.2045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04979, dn = +|- 0.00626001, dEa = +|- 0.0394254 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,S} {11,S} {12,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {13,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00822703 1.5868047 12.62684253 +Pt 2.82846303 1.621888 12.57893773 +Pt 5.65504751 1.61785258 12.58111107 +Pt 1.42086683 4.06961832 12.56532832 +Pt 4.26674676 4.0844782 12.65535914 +Pt 7.05508505 4.08734527 12.60663414 +Pt 2.85207029 6.53376602 12.65219644 +Pt 5.63271336 6.50784351 12.68634968 +Pt 8.48698372 6.52579229 12.56815409 +Pt -0.0328914 0.01629871 15.19451336 +Pt 2.82696353 -0.01773419 14.89707593 +Pt 5.62732261 -0.03434213 14.91429535 +Pt 1.41742196 2.43762441 14.92816285 +Pt 4.22465603 2.39789763 14.92903216 +Pt 7.07154457 2.41381357 14.86634032 +Pt 2.79404455 4.86769174 14.91761989 +Pt 5.65725136 4.85525873 15.12979281 +Pt 8.51119686 4.87240129 14.87876931 +O 3.78439839 4.40173849 18.39847874 +C 5.98164171 4.76733418 17.24632285 +C 4.69851575 4.89767514 17.85020974 +H 6.63092073 5.61403288 17.46500087 +H 6.42888649 3.8112394 17.5343984 +H 4.39116686 6.33769553 17.49369239 +N -1.17110382 0.53947262 17.95048376 +C -0.0455495 0.12643181 17.25874643 +H -1.11428229 1.37655579 18.50988108 +H -2.08481007 0.32789749 17.57164943 +H 0.84773621 0.63348514 17.63110533 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 162, +label = "CC=[Pt] + C[Pt] <=> CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.94664e-05,'m^2/(molecule*s)'), n=-1.24046, Ea=(245.993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06482, dn = +|- 0.00809131, dEa = +|- 0.0509588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00911666 1.63579597 12.57443859 +Pt 2.82165828 1.63179018 12.58410395 +Pt 5.64863011 1.61898862 12.60065335 +Pt 1.40328443 4.07616176 12.58319195 +Pt 4.26782832 4.08720032 12.67313857 +Pt 7.03787061 4.09100645 12.66630504 +Pt 2.81435619 6.52288062 12.59409823 +Pt 5.65196336 6.51075195 12.62772772 +Pt 8.48176541 6.52223132 12.59264925 +Pt -0.06893099 0.00465496 14.88301557 +Pt 2.80698728 -0.00291415 14.90553647 +Pt 5.61312015 -0.0392689 14.94883931 +Pt 1.37879063 2.42021118 14.94127981 +Pt 4.19824218 2.38593094 14.94932839 +Pt 7.05708739 2.3825847 14.93802784 +Pt 2.75577081 4.86569021 14.94109983 +Pt 5.62094262 4.84652323 15.1590607 +Pt 8.49066042 4.85761263 14.94179682 +C 5.98676639 4.27695272 18.15605856 +C 5.56890383 5.09889673 17.00093991 +H 5.09781554 4.0586009 18.76672112 +H 6.4769578 3.34462348 17.87616172 +H 6.65429025 4.87506036 18.79334966 +H 5.05593016 6.11049921 17.32948317 +C 0.10378971 -0.00838983 18.20784382 +H 1.04724753 0.27389062 18.66076342 +H -0.37630813 0.73119391 17.58217544 +H -0.54696403 -0.67044729 18.76736702 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 163, +label = "CC(C)[Pt] + ON=[Pt] <=> CC(C)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69516e-13,'m^2/(molecule*s)'), n=1.67233, Ea=(112.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01259, dn = +|- 0.00161237, dEa = +|- 0.0101547 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {14,S} +13 *1 N u0 p1 c0 {12,S} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07680772 1.64775334 12.67606813 +Pt 2.78235404 1.65066028 12.5733711 +Pt 5.62951709 1.67328219 12.65239786 +Pt 1.36487906 4.11162052 12.56766745 +Pt 4.19916944 4.11371063 12.58440224 +Pt 7.02498108 4.069242 12.6502395 +Pt 2.80270598 6.58408667 12.64563363 +Pt 5.59563397 6.57330465 12.6460381 +Pt 8.44026309 6.55506397 12.56548316 +Pt -0.12741963 0.06072986 15.11274325 +Pt 2.73185047 0.06350228 14.94720455 +Pt 5.50108582 0.04057905 14.89959198 +Pt 1.31974396 2.51934005 14.87676778 +Pt 4.11235028 2.5091596 14.90650648 +Pt 6.96440433 2.52302943 15.24378561 +Pt 2.70108406 4.94116361 14.89623042 +Pt 5.55220088 4.9354913 14.92226467 +Pt 8.3709832 4.9803416 14.9056267 +C 8.0339067 3.1954031 18.02739273 +C 5.76382604 2.06549454 18.0160789 +C 7.04922485 2.34337066 17.25967148 +H 8.14762078 2.81350614 19.05049814 +H 7.64374822 4.21972132 18.09903837 +H 9.01811332 3.24761445 17.55975117 +H 5.19536172 1.23498855 17.5944297 +H 5.98212865 1.84875489 19.06924557 +H 5.12351969 2.95793241 17.98532788 +H 7.61053639 1.13866472 17.29387902 +O 0.93748443 0.20205286 17.78079842 +N -0.23595684 0.08045304 17.09127455 +H 1.68401165 0.23486624 17.11853055 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 164, +label = "C=C(C)[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.79232e-20,'m^2/(molecule*s)'), n=2.49098, Ea=(44.0282,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03796, dn = +|- 0.00480033, dEa = +|- 0.0302324 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00872606 1.59197193 12.63566937 +Pt 2.81866355 1.65945008 12.55779454 +Pt 5.65535144 1.61477289 12.58188298 +Pt 1.37313391 4.11192177 12.65150828 +Pt 4.26115658 4.10458425 12.65187691 +Pt 7.07509667 4.07714331 12.62702058 +Pt 2.86166454 6.54322146 12.67786215 +Pt 5.65051723 6.51709644 12.63959995 +Pt 8.50439188 6.51388187 12.60491379 +Pt 0.02009325 -0.05489357 15.20132614 +Pt 2.84326383 0.04618395 14.82405298 +Pt 5.64733839 -0.02475263 14.95728555 +Pt 1.4026176 2.45439512 14.9348773 +Pt 4.22014043 2.4157545 14.90560335 +Pt 7.0761395 2.37815605 14.87828303 +Pt 2.77114812 4.87398549 14.9604273 +Pt 5.63732549 4.83471108 15.0747534 +Pt 8.42927146 4.91051576 15.17555201 +C 5.44529353 4.09468316 18.04375449 +C 7.59258617 5.18124189 17.10926261 +C 6.13189806 4.9325718 16.99286371 +H 5.8372575 3.07273035 17.96458514 +H 4.36466287 4.04703442 17.90394611 +H 5.67588721 4.46740705 19.04824592 +H 8.07684129 4.46104824 17.77841846 +H 7.85160152 6.2043148 17.39903625 +O 0.78838234 0.85707835 17.92673934 +C 0.34888701 -0.21634327 17.19540438 +H -0.46479843 -0.70353403 17.74352133 +H 1.21367419 -1.11640566 17.19845681 +H 1.33446272 1.43196707 17.35260463 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 165, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32695e-05,'m^2/(molecule*s)'), n=0.227446, Ea=(18.8206,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0091, dn = +|- 0.00116767, dEa = +|- 0.00735395 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04069431 1.56619021 12.73767198 +Pt 2.8208576 1.58578725 12.55210198 +Pt 5.71061985 1.59413148 12.64356899 +Pt 1.46510522 4.05558548 12.58804726 +Pt 4.27170319 4.05997996 12.60483785 +Pt 7.1101562 4.034162 12.61744904 +Pt 2.87846685 6.47992072 12.68993041 +Pt 5.64133739 6.48196711 12.68208166 +Pt 8.52622022 6.51951745 12.55858389 +Pt 0.04955339 -0.06290298 15.33142791 +Pt 2.89375971 -0.07441618 14.87047422 +Pt 5.72169561 -0.11214738 14.94218835 +Pt 1.46293714 2.3576489 14.88495378 +Pt 4.24447477 2.29314631 14.86246082 +Pt 7.15413065 2.40270497 15.22544473 +Pt 2.86076772 4.83758195 15.18147551 +Pt 5.79932144 4.87865466 15.0410197 +Pt 8.6378546 4.87305768 14.84568235 +C 5.05205281 3.61351272 17.36227122 +C 6.43966521 3.79135267 16.71833941 +C 4.2834866 3.83142691 16.07816732 +H 4.85560622 2.64372274 17.83342791 +H 4.88673779 4.40341977 18.10379819 +H 7.19078755 4.29077796 17.32682231 +O 9.85932936 0.1148129 17.81462355 +C 7.55041928 -0.35850005 18.21089398 +C 8.76935849 -0.0933971 17.32924577 +H 6.98013735 -1.21244644 17.84522883 +H 7.88009373 -0.50767906 19.24096903 +H 6.88898689 0.50907566 18.16225308 +H 7.18519272 2.34936765 16.82527488 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 166, +label = "[Pt]=CCC#[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8664e-11,'m^2/(molecule*s)'), n=0.617899, Ea=(158.203,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01374, dn = +|- 0.00175816, dEa = +|- 0.0110728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *1 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02741636 1.64744089 12.56733892 +Pt 2.85777963 1.65334944 12.63647196 +Pt 5.65459974 1.67558441 12.65714708 +Pt 1.39261422 4.12384533 12.62708997 +Pt 4.19781256 4.11053222 12.64296261 +Pt 7.03726096 4.06908301 12.67176803 +Pt 2.78886726 6.53056593 12.63345137 +Pt 5.65385822 6.50088949 12.63895073 +Pt 8.45959708 6.5479603 12.58126698 +Pt -0.04305204 0.04454583 14.862227 +Pt 2.73936936 0.05211305 14.95880431 +Pt 5.51743861 0.0693911 14.90687956 +Pt 1.3710538 2.48167931 14.85580927 +Pt 4.14551608 2.52818523 15.10167778 +Pt 7.09054089 2.44930763 15.06802408 +Pt 2.63578829 5.03585744 15.11221314 +Pt 5.518831 4.96478724 15.10552985 +Pt 8.36303306 4.99618657 14.94007178 +C 5.88531098 3.17356657 17.60783238 +C 7.06264367 2.54911273 16.94081215 +C 4.93686931 3.68482966 16.53842844 +H 5.39963062 2.42570994 18.25878161 +H 6.22278534 3.98677566 18.27265734 +H 7.86180374 2.17760088 17.58691007 +C 2.88857575 5.97807969 18.05935717 +C 2.74366143 4.84058818 17.08635701 +H 3.06201901 5.61300722 19.07807508 +H 1.94906945 6.54813578 18.05382358 +H 3.68540984 6.66745616 17.77289499 +H 2.1971022 3.97435745 17.47362956 +H 3.96725234 4.22009601 17.13358833 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 167, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.56669e-18,'m^2/(molecule*s)'), n=2.08711, Ea=(157.001,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00433, dn = +|- 0.000556496, dEa = +|- 0.0035048 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03278433 1.62137401 12.67604514 +Pt 2.81447007 1.62563947 12.57664844 +Pt 5.67978073 1.63369397 12.66040465 +Pt 1.40522039 4.07202384 12.58766749 +Pt 4.2307208 4.07739752 12.58975599 +Pt 7.06468531 4.04725428 12.63708667 +Pt 2.83366415 6.53253417 12.63084686 +Pt 5.63213405 6.5411629 12.59937027 +Pt 8.48328815 6.52794471 12.56803731 +Pt -0.02976836 -0.02812135 15.09420693 +Pt 2.79660634 -0.02128318 14.89674562 +Pt 5.62080533 -0.04150523 14.91900623 +Pt 1.40098686 2.43047369 14.9493143 +Pt 4.19315644 2.42604301 14.90199765 +Pt 7.04318346 2.42605663 15.1951469 +Pt 2.7976336 4.87597433 14.94890082 +Pt 5.61787523 4.89411714 14.89866805 +Pt 8.47173666 4.89438744 14.89511127 +O 8.38618082 1.65668434 17.77226182 +C 5.9498967 2.2426008 18.08155149 +C 7.14411101 2.55211418 17.2139012 +H 5.46384622 1.30038066 17.84267165 +H 5.23133424 3.05204785 17.92476934 +H 6.24348185 2.24326227 19.13717842 +H 7.5770399 3.51906285 17.47959734 +H 9.15798546 1.97401704 17.22416178 +O 3.06744999 6.97351248 17.99043084 +O 5.38121449 7.02315136 17.90189862 +C 4.28357819 7.45071179 17.64480834 +H 3.11072744 6.00262155 17.92053651 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 168, +label = "CC(O)[Pt] + C=C=C[Pt] <=> CC(O)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92793e-14,'m^2/(molecule*s)'), n=1.68312, Ea=(70.363,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01521, dn = +|- 0.00194495, dEa = +|- 0.0122493 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00912446 1.63732733 12.68345885 +Pt 2.84318253 1.6441529 12.57256307 +Pt 5.70056152 1.67593727 12.61060503 +Pt 1.42462402 4.09680852 12.64890636 +Pt 4.25332543 4.11777835 12.61572722 +Pt 7.14648675 4.06690029 12.74360842 +Pt 2.84793263 6.55429796 12.57164217 +Pt 5.64286402 6.56199023 12.64513819 +Pt 8.47039232 6.52021768 12.58847307 +Pt 0.04313373 -0.00568025 15.0997495 +Pt 2.84337105 0.03947316 14.92082935 +Pt 5.64550469 0.02858725 14.83570168 +Pt 1.47155391 2.45093542 14.94554682 +Pt 4.27567789 2.4756715 14.87872421 +Pt 7.12251822 2.49912967 15.25359278 +Pt 2.88796928 4.92078045 14.99441 +Pt 5.73191027 4.91752124 14.94913318 +Pt 8.5171153 4.93110567 15.20087614 +O 8.33883074 2.4652826 17.92478908 +C 5.98824572 2.47970018 18.14004189 +C 7.17795603 2.13025558 17.27556948 +H 5.07967908 2.00214119 17.77329279 +H 5.8394825 3.56495111 18.11183199 +H 6.18066692 2.18174529 19.17592816 +H 7.20826662 0.84047796 17.18698853 +H 9.08943896 2.33084018 17.30468843 +C 5.15094282 -1.77531267 17.03585919 +C 6.31121704 -1.09790899 16.42160505 +C 7.53684729 -0.46264101 16.82703965 +H 5.38783658 -2.63943058 17.65704212 +H 4.43856948 -1.10717798 17.52749392 +H 8.09846491 -0.77897659 17.71231408 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 169, +label = "C=CC[Pt] + N#[Pt] <=> C=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.8305e-11,'m^2/(molecule*s)'), n=0.749802, Ea=(202.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03987, dn = +|- 0.00503737, dEa = +|- 0.0317252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04178654 1.61214474 12.68244527 +Pt 2.78684274 1.61824387 12.60061446 +Pt 5.67008224 1.61460701 12.64127992 +Pt 1.39236332 4.03845044 12.62733703 +Pt 4.22520855 4.06132377 12.56984762 +Pt 7.0627543 4.03126677 12.64024617 +Pt 2.82873152 6.51149292 12.62161766 +Pt 5.62138753 6.52284976 12.60016216 +Pt 8.47331342 6.50423072 12.55703708 +Pt -0.05950819 -0.15260829 15.0714512 +Pt 2.8196177 -0.08325251 14.89574968 +Pt 5.58009773 -0.09445902 14.90167929 +Pt 1.44757925 2.44353096 15.07579878 +Pt 4.18394088 2.39631564 14.87258005 +Pt 6.8986705 2.46394228 15.25031159 +Pt 2.77526426 4.84672603 14.93043883 +Pt 5.60441264 4.85952261 14.88378352 +Pt 8.44434071 4.8805976 14.93604568 +C 5.80845291 1.85718044 18.06209224 +C 6.7844689 2.57875302 17.3038465 +C 5.31486702 2.28996632 19.25137602 +H 5.46464393 0.9020345 17.6721402 +H 7.12124981 3.53910242 17.69967826 +H 8.05030734 1.79566951 17.17265532 +H 4.60285458 1.69605901 19.81098793 +H 5.60291916 3.24734001 19.67078655 +N 8.60000318 1.48635762 16.15638949 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 170, +label = "C=CC[Pt] + O=C(O)O[Pt] <=> C=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46377e-17,'m^2/(molecule*s)'), n=1.78714, Ea=(127.113,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03523, dn = +|- 0.00446116, dEa = +|- 0.0280963 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02508943 1.68442545 12.67308376 +Pt 2.87785215 1.67343526 12.57426626 +Pt 5.72338268 1.68432598 12.60867545 +Pt 1.45871461 4.1276874 12.5833695 +Pt 4.29781739 4.13174128 12.57970363 +Pt 7.13466662 4.09502139 12.65925991 +Pt 2.89017842 6.58346209 12.5918561 +Pt 5.69532502 6.59429308 12.61103217 +Pt 8.53097485 6.57008775 12.56819798 +Pt 0.17597239 0.07293715 14.97431435 +Pt 2.9942728 0.10957972 14.91786063 +Pt 5.77630255 0.08582203 14.8689976 +Pt 1.56243226 2.57137388 14.90491741 +Pt 4.35297352 2.56146376 14.89808795 +Pt 7.16725831 2.6125927 15.15201826 +Pt 2.95161722 4.99314549 14.91286694 +Pt 5.7877395 5.0105384 14.92126387 +Pt 8.63842916 5.03145692 14.94048456 +C 5.82187161 2.36662795 17.89582836 +C 7.05667622 2.61147852 17.18913445 +C 5.43920517 3.06654731 18.99637061 +H 5.1910314 1.54353872 17.56699228 +H 7.66750938 3.40014893 17.63868958 +H 7.79132465 1.4561093 17.22975181 +H 4.52177653 2.82285639 19.52070695 +H 6.04089388 3.87955439 19.3882319 +O 1.67592777 -0.72417507 18.20893564 +O -0.06863729 0.39204869 17.27057603 +O 0.99848457 1.23104684 19.09284 +C 0.87548792 0.37264925 18.24859591 +H 1.44361264 -1.27750087 17.43908968 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 171, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.8166e-14,'m^2/(molecule*s)'), n=1.60886, Ea=(179.199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02279, dn = +|- 0.00290296, dEa = +|- 0.0182827 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00788699 1.63164049 12.70413467 +Pt 2.84496551 1.62249541 12.59216734 +Pt 5.70800954 1.6658655 12.64619908 +Pt 1.41073174 4.13937716 12.60249504 +Pt 4.22354895 4.10142297 12.56238407 +Pt 7.12064157 4.08303192 12.58495503 +Pt 2.87903389 6.58476824 12.66937398 +Pt 5.67126821 6.56968894 12.62379936 +Pt 8.51677629 6.57844231 12.67391464 +Pt 0.10484335 -0.01131926 15.27150755 +Pt 2.87957752 0.08503029 15.10981517 +Pt 5.75278329 0.07415926 14.97590394 +Pt 1.47787956 2.54079589 14.87128675 +Pt 4.24902706 2.47190488 14.90147981 +Pt 7.147928 2.47817632 15.21088843 +Pt 2.83355209 4.95615625 14.94830113 +Pt 5.62527682 4.84824334 14.79809483 +Pt 8.55559105 5.01107663 15.08681459 +O 6.5831531 4.41232462 18.5802132 +C 6.66158928 4.7999409 17.459254 +C 7.0185788 4.28853551 16.13361073 +H 6.23581246 6.06311172 17.15727413 +O 5.80650782 7.99961924 17.77745604 +C 5.83235365 7.26934139 16.65217944 +H 5.16741967 8.73435149 17.69706241 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 172, +label = "O=CC[Pt] + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.58536e-13,'m^2/(molecule*s)'), n=1.5159, Ea=(95.5567,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02136, dn = +|- 0.00272293, dEa = +|- 0.0171489 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01111335 1.64068683 12.60949624 +Pt 2.82467736 1.64206509 12.60813273 +Pt 5.66562776 1.65547387 12.5767416 +Pt 1.41486853 4.11528027 12.57770414 +Pt 4.26466399 4.13174059 12.6196528 +Pt 7.06371635 4.13554555 12.62930601 +Pt 2.86234965 6.58675888 12.65319619 +Pt 5.67203295 6.54190737 12.67907051 +Pt 8.47731405 6.57941316 12.63607731 +Pt -0.02702583 0.06932684 15.07220467 +Pt 2.8604349 0.06262185 15.09720639 +Pt 5.64259226 0.06042948 14.94405647 +Pt 1.4138876 2.55222791 14.95691668 +Pt 4.24715588 2.50669013 14.86998789 +Pt 7.07443162 2.51088545 14.86970418 +Pt 2.80474892 4.95472358 14.91049408 +Pt 5.66197197 4.90102087 15.1628776 +Pt 8.51496514 4.96326172 14.93845995 +O 3.60984047 5.06161864 18.43967605 +C 5.7296435 4.64688638 17.26666424 +C 4.61004815 5.38840035 17.87650622 +H 6.68628676 5.07119265 17.57542089 +H 5.64797918 3.59302038 17.53968607 +H 4.75289707 6.60701425 17.63547945 +O 2.88154186 0.66488055 17.92927865 +C 0.70240632 0.46646927 16.8653864 +C 2.19454832 0.49274081 16.94901736 +H 0.17458153 1.11294802 17.57446989 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 173, +label = "NC[Pt] + C=C=[Pt] <=> NC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.4639e-14,'m^2/(molecule*s)'), n=1.72709, Ea=(146.998,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01801, dn = +|- 0.00229943, dEa = +|- 0.0144818 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02758513 1.62798959 12.61754284 +Pt 2.85228118 1.64604909 12.58944992 +Pt 5.67772132 1.61602703 12.64844209 +Pt 1.45013484 4.09279985 12.61175819 +Pt 4.28241888 4.09394659 12.64868743 +Pt 7.06497853 4.11102243 12.63152334 +Pt 2.85028931 6.54686422 12.59527277 +Pt 5.69101137 6.53575538 12.64866012 +Pt 8.5314928 6.56133513 12.64163664 +Pt 0.02037853 0.05057843 14.99794737 +Pt 2.85611733 0.03135808 14.93183731 +Pt 5.62760565 0.04875032 15.11599429 +Pt 1.4526031 2.46315611 14.94828119 +Pt 4.26412735 2.46783571 14.94595884 +Pt 7.12994929 2.48241296 14.92995337 +Pt 2.82024684 4.90305629 14.99106245 +Pt 5.74537043 4.88339388 15.15427784 +Pt 8.51774995 4.89282829 14.91632358 +N 6.3224761 5.65584362 17.96903554 +C 5.38571425 5.04274676 17.17380206 +H 4.98247304 4.13811019 17.63888793 +H 4.30083636 5.738769 17.04393889 +H 6.7741136 6.49532959 17.62922075 +H 6.27891484 5.54636324 18.97289775 +C 2.13236952 6.9531918 17.07838325 +C 3.22070961 6.3328613 16.34124534 +H 2.36209339 7.87069288 17.62053123 +H 1.45325193 6.28348707 17.60708554 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 174, +label = "[Pt]C=CC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.82465e-14,'m^2/(molecule*s)'), n=1.54849, Ea=(169.717,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01128, dn = +|- 0.0014454, dEa = +|- 0.00910306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03478378 1.62724952 12.62591113 +Pt 2.82757108 1.60179072 12.60239999 +Pt 5.6652387 1.65464988 12.64831065 +Pt 1.43603695 4.07896841 12.56326421 +Pt 4.28212382 4.07066934 12.65105805 +Pt 7.082951 4.07973567 12.64074036 +Pt 2.84775767 6.52971517 12.56446028 +Pt 5.69302728 6.50240443 12.70138541 +Pt 8.47448467 6.55382469 12.62546359 +Pt 0.01421146 -0.02185652 14.94513818 +Pt 2.82366448 -0.0497248 15.18833746 +Pt 5.73071356 -0.01760821 14.87650145 +Pt 1.412461 2.43161899 14.86646304 +Pt 4.20195068 2.41054409 14.97374168 +Pt 7.15912948 2.50034341 15.12639979 +Pt 2.87551005 4.92395583 14.89944917 +Pt 5.74556638 4.87521546 15.183413 +Pt 8.60863606 4.92868521 14.87474421 +C 5.48182475 2.94515006 17.54680207 +C 6.45680035 3.66880351 16.73082958 +C 4.46747686 2.38673207 16.84258164 +H 5.60983605 2.84716234 18.62311006 +H 7.25723627 4.13725495 17.31072313 +N 1.85998613 0.11247801 18.06198882 +C 3.00287709 0.11848824 17.28859105 +H 3.7303134 -0.60643957 17.66184164 +H 3.54699099 1.19627421 17.28635036 +H 1.05493249 0.6280788 17.73227511 +H 1.63278725 -0.71668139 18.59293965 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 175, +label = "O=CC[Pt] + [Pt]C=N <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.8265e-10,'m^2/(molecule*s)'), n=0.758213, Ea=(212.89,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03862, dn = +|- 0.00488203, dEa = +|- 0.0307469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02255385 1.62759828 12.57530506 +Pt 2.80011742 1.60235216 12.61484543 +Pt 5.63523971 1.62091265 12.58844882 +Pt 1.40026434 4.08093143 12.56576353 +Pt 4.25026391 4.09727263 12.64344452 +Pt 7.03563008 4.09113883 12.62867866 +Pt 2.79785896 6.53205293 12.58502087 +Pt 5.64231752 6.51159356 12.67275091 +Pt 8.44857316 6.54144992 12.62655518 +Pt -0.07389408 0.0142971 14.90374841 +Pt 2.77903789 0.01171345 15.1008444 +Pt 5.60613943 -0.0146276 14.94723351 +Pt 1.35520845 2.44946503 14.91752375 +Pt 4.18309588 2.42292849 14.89865374 +Pt 7.03444284 2.41933711 14.90443885 +Pt 2.75864645 4.89057939 14.91476197 +Pt 5.62404601 4.9119321 15.13990797 +Pt 8.47686203 4.87249663 14.88585378 +O 4.41917027 3.87394788 18.68527709 +C 5.79748845 4.88966091 17.08928492 +C 4.57650724 4.83126441 17.93564112 +H 6.65711323 4.36394099 17.51606384 +H 6.40260061 6.27226652 17.29302238 +H 3.82522738 5.63580158 17.84294383 +N 3.89758605 0.00847727 17.82813433 +C 2.69075217 0.00919396 17.39341071 +H 1.92561106 0.75940568 17.63237382 +H 4.18941967 0.88209006 18.27820717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 176, +label = "CN=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.07068e-15,'m^2/(molecule*s)'), n=1.75792, Ea=(164.42,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02046, dn = +|- 0.00260984, dEa = +|- 0.0164367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05254265 1.66089536 12.65207337 +Pt 2.83755058 1.60630235 12.61442066 +Pt 5.67440901 1.68731864 12.68994296 +Pt 1.38396388 4.10683746 12.55566552 +Pt 4.22222833 4.10305211 12.5963118 +Pt 7.03552017 4.10374595 12.62613646 +Pt 2.80987376 6.59474474 12.62091325 +Pt 5.62303948 6.58804209 12.59967487 +Pt 8.47475969 6.53249039 12.68307114 +Pt -0.18739802 0.17072769 15.09776141 +Pt 2.77131442 0.05510227 15.10795074 +Pt 5.56320219 0.10124464 14.97345899 +Pt 1.41270668 2.49069475 14.85295809 +Pt 4.12709227 2.51095129 14.95726333 +Pt 6.85900292 2.5547976 15.23238255 +Pt 2.72745354 4.97264507 14.8819831 +Pt 5.45322348 5.0121347 14.91815132 +Pt 8.4973657 4.94612794 14.96317062 +N 7.78333364 3.83047761 16.44214769 +C 7.39731255 4.3938831 17.63930152 +H 8.21868394 4.88397214 18.17183555 +H 6.79309554 3.74200313 18.27645099 +H 6.66048516 5.36783478 17.3218864 +O 4.35743554 7.34016078 18.04967635 +C 4.78784046 7.05097358 16.97153592 +C 5.90331581 6.31805285 16.39001518 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 177, +label = "[Pt]C=CC=[Pt] + O=C(O)O[Pt] <=> [Pt]C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.22121e-13,'m^2/(molecule*s)'), n=1.66637, Ea=(121.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03107, dn = +|- 0.00394185, dEa = +|- 0.0248257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03655853 1.62390422 12.61835664 +Pt 2.83766429 1.62401752 12.61534302 +Pt 5.65064673 1.6008235 12.6389099 +Pt 1.39884413 4.050385 12.58272537 +Pt 4.26001899 4.02988324 12.66409782 +Pt 7.04578219 4.03416465 12.67493114 +Pt 2.82487924 6.49334592 12.57158679 +Pt 5.65137549 6.48285031 12.58575068 +Pt 8.47764876 6.49260916 12.57885675 +Pt -0.02469547 -0.03091106 14.87937635 +Pt 2.79904313 -0.02909058 14.88349031 +Pt 5.63883427 -0.1915686 14.8602549 +Pt 1.38959835 2.37716918 14.94552738 +Pt 4.24579376 2.35785249 15.12322164 +Pt 7.02590004 2.37605797 15.14312732 +Pt 2.80943272 4.78009304 14.89550112 +Pt 5.64172852 4.97029163 15.10264612 +Pt 8.46958337 4.77676306 14.93135536 +C 5.58091165 3.51909212 17.5516886 +C 5.62679762 2.41628119 16.62945741 +C 5.59839123 4.79401742 17.06364381 +H 5.54112626 3.31378047 18.62307618 +H 5.5875115 5.67629706 17.69967967 +H 5.65716041 1.08323179 17.18464438 +O 4.24785778 0.31441934 18.99962242 +O 5.73670004 -0.06069297 17.38175074 +O 4.5168719 -1.79610998 18.16969289 +C 4.82051255 -0.61578499 18.16956839 +H 3.60129917 -0.16378148 19.543151 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 178, +label = "CCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25617e-12,'m^2/(molecule*s)'), n=-0.29705, Ea=(52.3612,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02658, dn = +|- 0.00337974, dEa = +|- 0.0212855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0560616 1.6334183 12.60621 +Pt 2.80223402 1.62277906 12.56711871 +Pt 5.64641815 1.64709975 12.64743874 +Pt 1.36043361 4.08768175 12.6058201 +Pt 4.2092265 4.07979933 12.57211311 +Pt 7.0573073 4.07503632 12.68713811 +Pt 2.78297199 6.53770714 12.58017915 +Pt 5.62361485 6.53585838 12.57346288 +Pt 8.44401647 6.50311543 12.64049332 +Pt -0.11573094 -0.01161482 14.90182925 +Pt 2.68798016 0.02845295 14.93072447 +Pt 5.52606691 0.00059188 14.92104331 +Pt 1.32060752 2.44590786 14.86447839 +Pt 4.09273738 2.4618699 14.92175324 +Pt 6.89790308 2.41927942 15.05896652 +Pt 2.74002474 4.91235612 14.89218842 +Pt 5.52852467 4.92798067 14.89483499 +Pt 8.40499639 4.95669381 15.11749644 +O 7.27498868 2.59953089 17.16257891 +C 6.4419449 2.13170993 18.25878692 +C 5.25004396 3.02494891 18.56569641 +H 6.12522209 1.11608086 18.00302351 +H 7.10915314 2.06106143 19.12582085 +H 5.56695301 4.02473707 18.87477908 +H 4.59303036 3.12333677 17.69615656 +H 4.66818602 2.58427786 19.38002275 +O 8.49102487 6.28779783 19.01024341 +C 8.55552075 4.83870026 17.1375811 +C 7.95545146 5.88941312 17.97786371 +H 9.55988721 4.57673102 17.48809421 +H 7.79098995 3.6792252 17.27897304 +H 6.96884853 6.29192517 17.66650805 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 179, +label = "[Pt]=CCC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.54448e-13,'m^2/(molecule*s)'), n=1.45626, Ea=(163.311,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01343, dn = +|- 0.00171837, dEa = +|- 0.0108223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,D} +9 *1 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 X u0 p0 c0 {8,D} +14 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 O u0 p2 c0 {11,S} {13,S} +11 *3 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04770426 1.66297058 12.59962367 +Pt 2.85247044 1.67514391 12.61307673 +Pt 5.64588527 1.71287571 12.66634539 +Pt 1.42395655 4.12371567 12.59595851 +Pt 4.23275818 4.14729296 12.69295287 +Pt 7.02960921 4.12157007 12.62561688 +Pt 2.81744815 6.56207324 12.63439804 +Pt 5.64515209 6.52137156 12.66977839 +Pt 8.48260871 6.59519983 12.55618743 +Pt 0.00513639 0.04976723 14.94405537 +Pt 2.77635611 0.03549332 14.92571528 +Pt 5.6065242 0.11983126 14.89870304 +Pt 1.38615826 2.47715765 14.87095961 +Pt 4.10168769 2.47768867 15.07893039 +Pt 7.1901591 2.49127684 15.0923572 +Pt 2.68825019 5.08083069 15.0812722 +Pt 5.68055548 4.8751015 15.40492737 +Pt 8.47759614 5.0238205 14.8034373 +C 5.70502131 3.1543558 17.6393737 +C 6.86617227 3.57392321 16.73023666 +C 4.71317771 3.49566111 16.57393053 +H 5.69629947 2.10507188 17.95371313 +H 5.63762273 3.80565163 18.51923245 +H 7.68262046 4.08971668 17.23840767 +O 2.8628128 6.1028828 17.87007699 +C 2.65540956 4.96978939 17.12608337 +H 1.83194771 4.39985583 17.56823495 +H 3.59444062 4.21638454 17.22961019 +H 3.44032329 6.71158226 17.36514583 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 180, +label = "NN[Pt] + 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34339e-12,'m^2/(molecule*s)'), n=1.38261, Ea=(-23.1934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0199, dn = +|- 0.00253817, dEa = +|- 0.0159853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *2 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {11,S} {12,vdW} +7 N u0 p1 c0 {6,S} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00967274 1.62734989 12.6434621 +Pt 2.8368601 1.65814475 12.57983367 +Pt 5.67121791 1.65706934 12.59438331 +Pt 1.41668083 4.10435721 12.5653009 +Pt 4.27244212 4.12214001 12.64236924 +Pt 7.06720766 4.1239813 12.63456366 +Pt 2.85016399 6.57067242 12.63078535 +Pt 5.65526335 6.55952697 12.67801455 +Pt 8.50032158 6.55921393 12.58406027 +Pt -0.01191858 0.07696296 15.09229498 +Pt 2.87255162 0.06046395 14.92368553 +Pt 5.64983177 0.05136085 14.93720882 +Pt 1.45060454 2.52204612 14.92764775 +Pt 4.25329148 2.48127783 14.92595 +Pt 7.09509791 2.50714554 14.92353897 +Pt 2.81175928 4.93989784 14.90277778 +Pt 5.69778118 4.92018699 15.09078236 +Pt 8.53373331 4.95370297 14.93518739 +N 5.12925725 4.02262342 17.97355713 +N 5.6470542 5.07818796 17.19010979 +H 4.17798227 3.82959473 17.66532681 +H 5.68116075 3.17272463 17.85273727 +H 6.61289759 5.21468573 17.4896123 +O 0.44305914 0.99260454 17.93684482 +N -0.00098769 -0.13689623 17.15861369 +H -0.96487761 -0.24010357 17.48291686 +H 0.71090535 -1.20355573 17.32349332 +H 1.29482844 1.23181702 17.52428643 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 181, +label = "OCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77122e-13,'m^2/(molecule*s)'), n=0.581956, Ea=(173.68,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03249, dn = +|- 0.00411902, dEa = +|- 0.0259415 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.058755 1.63568427 12.6544766 +Pt 2.77816968 1.6664623 12.58587453 +Pt 5.61187186 1.66800353 12.59615463 +Pt 1.36778013 4.11761404 12.57445197 +Pt 4.19960703 4.12633749 12.6122572 +Pt 7.02492765 4.12006247 12.59536673 +Pt 2.79677466 6.58925225 12.65474023 +Pt 5.5921692 6.57041691 12.64810027 +Pt 8.44506848 6.56661416 12.57705587 +Pt -0.11153003 0.0798608 15.20118814 +Pt 2.73368834 0.07193749 14.90338981 +Pt 5.53589416 0.07335905 14.92526247 +Pt 1.29462137 2.54559102 14.90771093 +Pt 4.12322847 2.51639791 14.92546669 +Pt 6.95142267 2.53770777 14.93902794 +Pt 2.69633622 4.9737321 14.92637471 +Pt 5.53929197 4.95695767 14.9840402 +Pt 8.37549524 4.97910571 14.91993108 +O 4.29863556 3.84701085 19.85105997 +C 4.39728611 3.98892877 18.41928441 +C 5.52282498 4.910393 18.05933382 +H 3.41983645 4.37229671 18.11152497 +H 4.52753584 3.01695244 17.92164003 +H 5.76342535 5.67189679 18.79770532 +H 6.38061979 4.51597097 17.52501868 +H 5.11372846 3.44026785 20.17810958 +O 1.00833816 0.90709034 17.79593611 +C -1.16325679 0.07216259 18.12338301 +C 0.09030381 0.01196842 17.2781331 +H -1.92324139 -0.62136269 17.76612719 +H -1.57333874 1.08694668 18.10470221 +H -0.90990206 -0.17319632 19.16252477 +H 0.54549834 -1.07186696 17.28647716 +H 1.81959517 0.88209838 17.24837468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 182, +label = "CC(C)[Pt] + O[Pt] <=> CC(C)=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.0253e-14,'m^2/(molecule*s)'), n=1.72217, Ea=(58.5411,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02582, dn = +|- 0.00328397, dEa = +|- 0.0206823 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01049717 1.63892 12.67946497 +Pt 2.86899693 1.63330815 12.57030141 +Pt 5.72039446 1.64778996 12.62279497 +Pt 1.4495775 4.09046639 12.57093602 +Pt 4.28890261 4.09250242 12.58151962 +Pt 7.12236284 4.04817721 12.65695704 +Pt 2.87822123 6.54557334 12.59913992 +Pt 5.67697961 6.55000142 12.63684452 +Pt 8.51830421 6.53438415 12.56339802 +Pt 0.15953883 -0.02878652 14.9866085 +Pt 2.97130356 0.0209237 14.91866521 +Pt 5.74251175 0.00274821 14.869931 +Pt 1.52700995 2.48691447 14.88086359 +Pt 4.32104431 2.4680485 14.89622924 +Pt 7.12786266 2.51114356 15.23614917 +Pt 2.92110838 4.90041894 14.90470727 +Pt 5.77607652 4.89877002 14.9323734 +Pt 8.60886026 4.94142853 14.91578422 +C 7.79575575 3.49463162 18.02951483 +C 5.83653091 1.93093902 17.97284098 +C 7.10348733 2.38268497 17.2772104 +H 7.16638649 4.39830837 18.03050379 +H 8.77009541 3.758226 17.61835369 +H 7.93085808 3.20138303 19.07975948 +H 6.04786097 1.76254563 19.03814017 +H 5.05940745 2.70864259 17.92171988 +H 5.41763697 1.01297011 17.55582783 +H 7.8972763 1.25098499 17.20287717 +O 0.05570322 0.21691654 17.13465902 +H -0.4924724 -0.50025938 17.50047521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 183, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.40638e-08,'m^2/(molecule*s)'), n=0.463345, Ea=(117.333,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01508, dn = +|- 0.00192843, dEa = +|- 0.0121452 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00391788 1.6797569 12.64630588 +Pt 2.83206713 1.64559978 12.53158093 +Pt 5.7469677 1.64320291 12.59854336 +Pt 1.4841599 4.144011 12.61482455 +Pt 4.27100765 4.1782127 12.59193483 +Pt 7.12129295 4.14182113 12.6483412 +Pt 2.82004678 6.5739412 12.8286566 +Pt 5.66584351 6.53703729 12.66482235 +Pt 8.55719268 6.59119136 12.61051461 +Pt 0.12126754 0.13541405 14.99144532 +Pt 2.92806717 0.08014224 14.87972459 +Pt 5.7987113 0.16349536 15.3487871 +Pt 1.51746035 2.53601937 14.89548747 +Pt 4.28251237 2.46724244 14.69652211 +Pt 7.26133938 2.58595008 15.09043943 +Pt 2.99034446 4.99540813 15.35228828 +Pt 5.896838 5.03384698 15.22180184 +Pt 8.74463283 5.06964014 14.90288727 +C 5.25731726 3.37592772 17.23115127 +C 6.60641081 3.65812036 16.69008441 +C 4.40012536 3.82658469 16.10944739 +H 5.0180437 3.68057562 18.25485064 +H 5.20250399 1.99503342 17.28623723 +H 7.37765585 3.97521633 17.39216127 +O 4.45901525 0.03289939 17.97970507 +C 5.45585398 0.64722751 17.284148 +H 6.3560807 0.67492313 17.90925309 +H 3.69316724 -0.10451661 17.38429796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 184, +label = "O=CC[Pt] + NN=[Pt] <=> NN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1536e-12,'m^2/(molecule*s)'), n=1.505, Ea=(116.051,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04573, dn = +|- 0.00576146, dEa = +|- 0.0362855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {12,S} +8 N u0 p1 c0 {7,S} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02268832 1.62267233 12.62937488 +Pt 2.80839069 1.6527946 12.57342482 +Pt 5.63248195 1.65385685 12.57874678 +Pt 1.39440592 4.10876481 12.56021749 +Pt 4.24390741 4.12476421 12.65186802 +Pt 7.03145846 4.12706969 12.60331458 +Pt 2.81680349 6.57021255 12.63322282 +Pt 5.60513668 6.54790241 12.69830643 +Pt 8.45906274 6.55763431 12.56926235 +Pt -0.0449872 0.0451397 15.11356007 +Pt 2.79643724 0.05438049 14.91056425 +Pt 5.57973999 0.03758277 14.89705726 +Pt 1.37824656 2.51521439 14.89108683 +Pt 4.18068141 2.46836896 14.91921401 +Pt 7.01975319 2.49940659 14.86420595 +Pt 2.74933061 4.92518997 14.9021353 +Pt 5.62323426 4.9058227 15.15117872 +Pt 8.45881148 4.94491075 14.89124342 +O 3.72251936 4.22430127 18.31636087 +C 5.87875097 4.87160789 17.25837328 +C 4.53061131 4.8940597 17.76053426 +H 6.42544519 5.78352943 17.49911576 +H 6.40695942 3.96996095 17.58506026 +H 3.94926921 6.37396041 17.5216111 +N 0.49438073 0.85516512 17.87901542 +N -0.3116217 0.05579159 17.1313472 +H 0.64374509 0.5811386 18.84224934 +H 1.25416756 1.34527098 17.41310445 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 185, +label = "CC(O)[Pt] + NC#[Pt] <=> CC(O)=[Pt] + NC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77792e-12,'m^2/(molecule*s)'), n=0.553226, Ea=(149.628,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01822, dn = +|- 0.00232591, dEa = +|- 0.0146485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,S} {14,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,T} +products: +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05382363 1.64364125 12.65994892 +Pt 2.78458993 1.64593066 12.59373564 +Pt 5.63987106 1.65677816 12.64376596 +Pt 1.38787163 4.04501391 12.6715783 +Pt 4.20801116 4.0954043 12.60310784 +Pt 7.03973694 4.07216799 12.64625887 +Pt 2.83225809 6.55040331 12.66276409 +Pt 5.61369084 6.54457176 12.59240674 +Pt 8.48805174 6.52353074 12.5494858 +Pt -0.0533664 0.02016873 15.11055138 +Pt 2.82633102 -0.04262945 14.83963876 +Pt 5.57803501 -0.00083828 14.91355061 +Pt 1.32904247 2.46400625 15.10722133 +Pt 4.11737006 2.47408629 14.93073362 +Pt 6.86309726 2.51546736 15.12051267 +Pt 2.74895091 4.92664163 14.97220263 +Pt 5.55556997 4.94753715 14.93961057 +Pt 8.42799206 4.93154301 14.9408727 +O 7.4476676 3.59806799 17.7934044 +C 6.16461553 1.64830731 18.05027345 +C 7.06966634 2.46290254 17.15283989 +H 5.17152213 2.11193457 18.04606583 +H 6.55037833 1.6644375 19.07508882 +H 6.06983685 0.62238344 17.69494336 +H 8.15079956 1.68728976 17.03114876 +H 7.91707679 4.1854728 17.15254496 +N 10.02247905 0.86975237 17.66009271 +C 9.28043782 1.2030601 16.56818563 +H 11.00878394 1.09155623 17.67647346 +H 9.71452017 0.11605691 18.26178771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 186, +label = "[Pt]=CCC#[Pt] + N=C=[Pt] <=> [Pt]C=N + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.8948e-08,'m^2/(molecule*s)'), n=0.633201, Ea=(182.05,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01891, dn = +|- 0.0024141, dEa = +|- 0.0152039 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06884253 1.59940507 12.80217509 +Pt 2.81262429 1.65871915 12.5778526 +Pt 5.67090383 1.6540831 12.6595379 +Pt 1.4352543 4.08664641 12.59083996 +Pt 4.25230778 4.10670099 12.60162136 +Pt 7.11388978 4.05378561 12.58122564 +Pt 2.83257357 6.54819139 12.67709833 +Pt 5.6184528 6.57382428 12.63440215 +Pt 8.49479672 6.56683785 12.56913095 +Pt -0.02368691 0.08268629 15.33441238 +Pt 2.8183871 0.05559006 14.87487228 +Pt 5.65867655 0.03546756 14.96493403 +Pt 1.36497355 2.47577439 14.95820404 +Pt 4.21885087 2.39979436 14.98357772 +Pt 7.02581625 2.55248792 15.36170086 +Pt 2.77850185 4.95058244 15.07021656 +Pt 5.82260669 4.96355048 14.85794949 +Pt 8.58191249 4.96310905 14.85027398 +C 5.01949829 4.23282462 17.23535061 +C 6.38437696 4.06830328 16.69324503 +C 4.22519531 4.07524852 16.01879984 +H 4.70519858 3.86205645 18.21745755 +H 4.78933934 5.6334623 17.39020208 +H 7.21993582 4.38592312 17.31930058 +N -0.07002186 0.26347391 18.28306969 +C 0.13648842 -0.40054478 17.26557825 +H 0.03880555 -0.08799136 19.22927622 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 187, +label = "[Pt]CCC=[Pt] + CC(=O)[Pt] <=> [Pt]CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.80425e-13,'m^2/(molecule*s)'), n=1.5471, Ea=(153.916,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01694, dn = +|- 0.00216375, dEa = +|- 0.0136273 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {15,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 X u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03650623 1.60377725 12.62681096 +Pt 2.82650413 1.58747827 12.6234309 +Pt 5.65293668 1.6026499 12.65293909 +Pt 1.40509535 4.04855539 12.58236443 +Pt 4.21794036 4.01395931 12.64747314 +Pt 7.05713718 4.0322129 12.62065292 +Pt 2.77683463 6.50716459 12.65087042 +Pt 5.6325247 6.49453808 12.56703744 +Pt 8.47737528 6.5148285 12.62143255 +Pt -0.01426316 -0.0836172 14.9187747 +Pt 2.7229414 -0.12757276 14.98566124 +Pt 5.6748039 -0.03726649 15.09130134 +Pt 1.41099338 2.38368907 14.89393738 +Pt 4.22368914 2.41309624 15.10448254 +Pt 7.14473413 2.45289768 15.11813828 +Pt 2.80003677 4.8438118 14.95542038 +Pt 5.61807638 4.85520504 14.91841596 +Pt 8.48727127 4.85578136 14.88025541 +C 5.7879936 1.68536017 17.67673091 +C 7.05601187 2.42867859 17.2125212 +C 5.00749503 1.22129651 16.47056399 +H 5.15019721 2.34344008 18.28205741 +H 6.04280198 0.81066151 18.28980933 +H 7.06096849 3.46831431 17.53498508 +H 7.9589344 1.92659668 17.55366153 +H 3.95328923 0.52889116 17.04670517 +O 3.53114606 -1.37725556 17.82080008 +C 1.97396289 0.44136162 18.230717 +C 3.10811953 -0.27896375 17.54110169 +H 1.05088796 -0.11598557 18.04911136 +H 2.18520563 0.43349823 19.30559115 +H 1.868298 1.46215925 17.86942265 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 188, +label = "C=CC[Pt] + CC=[Pt] <=> C=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12324e-12,'m^2/(molecule*s)'), n=1.46967, Ea=(101.133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01077, dn = +|- 0.00138024, dEa = +|- 0.00869269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01635182 1.6131955 12.67258464 +Pt 2.83943813 1.61944683 12.57216185 +Pt 5.69118452 1.63025073 12.64453444 +Pt 1.42150121 4.08374678 12.57144813 +Pt 4.2529588 4.0733621 12.5876251 +Pt 7.08281758 4.04302172 12.64160986 +Pt 2.86409393 6.54037998 12.65359364 +Pt 5.63625672 6.54367485 12.64710039 +Pt 8.49340018 6.52337567 12.56344302 +Pt 0.02059138 -0.0194664 15.19383405 +Pt 2.86237664 -0.03799958 14.91325782 +Pt 5.64009496 -0.05882004 14.8988778 +Pt 1.45047012 2.4427701 14.87420169 +Pt 4.23548363 2.42037002 14.91424621 +Pt 7.07284495 2.42259987 15.16671079 +Pt 2.83609976 4.85777496 14.9211443 +Pt 5.67078677 4.87412735 14.91179512 +Pt 8.51260279 4.88453228 14.91839264 +C 5.96485382 2.14350934 17.99767444 +C 7.15761858 2.35939505 17.175531 +C 5.69123452 2.88521589 19.08731741 +H 5.27564471 1.36225296 17.68943141 +H 7.86913479 3.07743809 17.5953289 +H 7.83647397 1.2701086 17.28519188 +H 4.78408298 2.72822245 19.65883094 +H 6.35290808 3.68033702 19.41579703 +C -0.53340067 -0.79521308 18.13187396 +C 0.09136246 0.17598438 17.16681439 +H -0.54316739 -0.38287534 19.14838322 +H -1.54563122 -1.08477749 17.84585474 +H 0.0827389 -1.70407483 18.14018108 +H 1.02656465 0.62191362 17.52191193 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 189, +label = "[Pt]C=CC#[Pt] + ON[Pt] <=> ON=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.81023e-10,'m^2/(molecule*s)'), n=1.56781, Ea=(81.3058,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02112, dn = +|- 0.00269262, dEa = +|- 0.0169581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *3 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *3 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02693105 1.68625297 12.59118781 +Pt 2.81113089 1.72770231 12.60243233 +Pt 5.60177669 1.65599126 12.59270205 +Pt 1.34357947 4.15970954 12.67448463 +Pt 4.20505167 4.15488392 12.64078182 +Pt 7.03508736 4.13306412 12.60804499 +Pt 2.76181774 6.5909098 12.65923725 +Pt 5.60998102 6.54941318 12.6027748 +Pt 8.47606649 6.57779706 12.69176665 +Pt -0.06422516 0.09099405 14.93695083 +Pt 2.73562892 0.15425895 14.85465512 +Pt 5.55986578 -0.01456699 15.11632394 +Pt 1.37481288 2.50656868 14.96197855 +Pt 4.17907391 2.55099365 15.06118804 +Pt 7.032232 2.39869326 14.86188829 +Pt 2.7342747 4.95094958 14.97844813 +Pt 5.54326674 5.12264901 15.05202125 +Pt 8.38327089 4.82950038 15.11827578 +C 6.02280468 4.1102572 17.02055497 +C 7.06911714 5.0112105 16.63383518 +C 5.77223576 2.85797259 16.33685131 +H 5.43093463 4.35366898 17.9052332 +H 7.24435627 5.85427222 17.30286882 +O 6.4915332 -0.09430701 17.84739846 +N 5.5032476 0.41533505 17.04557041 +H 5.56993139 1.70760869 17.03947473 +H 7.02233395 -0.72307276 17.30581791 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 190, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11529e-05,'m^2/(molecule*s)'), n=0.0901554, Ea=(80.1458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01267, dn = +|- 0.00162251, dEa = +|- 0.0102185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02496499 1.66010689 12.66358903 +Pt 2.84983205 1.66085394 12.6622063 +Pt 5.65872225 1.63981281 12.63922345 +Pt 1.41102143 4.09243811 12.5916302 +Pt 4.24202135 4.0718607 12.61614751 +Pt 7.07324913 4.07119778 12.61658051 +Pt 2.83029952 6.54348634 12.5983052 +Pt 5.65862924 6.55999791 12.56677242 +Pt 8.48786728 6.54226009 12.5951167 +Pt 0.0132094 -0.04732623 14.9527608 +Pt 2.80768376 -0.04656843 14.94653401 +Pt 5.65749274 -0.09758661 14.94605083 +Pt 1.41114245 2.42924561 14.94649492 +Pt 4.14373685 2.40432125 15.10604415 +Pt 7.17448283 2.39658316 15.10031765 +Pt 2.8145545 4.87697012 14.93700361 +Pt 5.65351756 4.9598151 14.88026038 +Pt 8.49092286 4.87735588 14.93622233 +N 5.65997628 2.3459098 16.30565749 +C 5.67766275 2.36907728 17.76302856 +H 6.3055176 1.55364962 18.13389257 +H 6.10200811 3.3211784 18.10030393 +H 4.66294415 2.26333644 18.15174084 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 191, +label = "CC(O)[Pt] + N=C=[Pt] <=> CC(O)=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42085e-13,'m^2/(molecule*s)'), n=1.46957, Ea=(99.6506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02125, dn = +|- 0.0027085, dEa = +|- 0.0170581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {12,S} +11 *1 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0323445 1.63358703 12.66088784 +Pt 2.82096564 1.63895857 12.57199461 +Pt 5.67001466 1.65549739 12.65235338 +Pt 1.40887813 4.10133786 12.5771652 +Pt 4.23145609 4.09442082 12.59727782 +Pt 7.06196792 4.06255915 12.64340648 +Pt 2.84429251 6.5584662 12.65617629 +Pt 5.62512935 6.55157767 12.63271709 +Pt 8.48435118 6.543606 12.56116236 +Pt -0.00328218 -0.04066429 15.12271781 +Pt 2.83348076 -0.0044003 14.8940585 +Pt 5.60770546 -0.0109237 14.90532802 +Pt 1.39354994 2.47167454 14.87427205 +Pt 4.19030927 2.45844199 14.92455403 +Pt 7.01892517 2.47075791 15.17691717 +Pt 2.79073793 4.8823975 14.94922873 +Pt 5.63986079 4.89320356 14.93392683 +Pt 8.47449415 4.92289439 14.91080418 +O 7.83774004 3.31944032 17.8681989 +C 5.94773729 1.92855136 18.05142973 +C 7.13509478 2.35142327 17.21429723 +H 5.53138164 0.98438893 17.69976169 +H 5.16861553 2.69557329 17.98779695 +H 6.25839245 1.82669803 19.09625122 +H 7.87813864 1.26206475 17.20915057 +H 8.52213635 3.69228298 17.27614392 +N 8.85568101 -0.3662049 18.15670271 +C 8.5303734 0.10231639 17.07086161 +H 9.37904976 -1.23717526 18.2313941 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 192, +label = "CC(O)[Pt] + ON=[Pt] <=> CC(O)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73719e-13,'m^2/(molecule*s)'), n=1.56118, Ea=(96.5614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02127, dn = +|- 0.00271193, dEa = +|- 0.0170797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0384351 1.62594487 12.67200082 +Pt 2.81923438 1.63891143 12.57553432 +Pt 5.66561033 1.6557838 12.64904907 +Pt 1.39821824 4.09782901 12.56692379 +Pt 4.23203798 4.0952246 12.58497313 +Pt 7.06599615 4.05453395 12.63185153 +Pt 2.83949026 6.56235291 12.64903504 +Pt 5.63015103 6.5569757 12.6400453 +Pt 8.47769039 6.54515938 12.56175519 +Pt -0.0470137 0.02450468 15.10662324 +Pt 2.80787209 0.02757859 14.93744162 +Pt 5.57984312 0.00668875 14.90159049 +Pt 1.38698307 2.48999812 14.87809309 +Pt 4.18361604 2.46885365 14.92198989 +Pt 7.0159755 2.48314193 15.20337807 +Pt 2.77208325 4.89607501 14.90468223 +Pt 5.62705815 4.8960065 14.9018976 +Pt 8.44612451 4.94510929 14.89756386 +O 7.99793793 3.26537591 17.85864112 +C 5.9122304 2.20292808 18.11302805 +C 7.15206514 2.36980315 17.25998155 +H 5.27376797 3.08655623 18.0133965 +H 6.20912515 2.10810755 19.16280096 +H 5.34763227 1.32016873 17.81348496 +H 7.6957635 1.23712882 17.25701697 +H 8.75737195 3.44676144 17.26984307 +O 1.04049853 0.17694979 17.73841551 +N -0.12595972 0.05893653 17.06706539 +H 1.79608724 0.16358677 17.07814732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 193, +label = "CC(C)=[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16369e-08,'m^2/(molecule*s)'), n=-0.594926, Ea=(102.472,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01055, dn = +|- 0.00135255, dEa = +|- 0.00851831 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *3 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00135239 1.59656345 12.64831346 +Pt 2.83126906 1.63832159 12.56878903 +Pt 5.66671371 1.6360458 12.58270134 +Pt 1.41429864 4.08533999 12.5617998 +Pt 4.27204197 4.1029125 12.64695028 +Pt 7.04915546 4.11059223 12.63611712 +Pt 2.85262525 6.54737719 12.63728746 +Pt 5.63674371 6.52302991 12.68195429 +Pt 8.49770727 6.54101526 12.56958204 +Pt 0.0031964 0.02454233 15.14334579 +Pt 2.85150984 0.00487761 14.87299944 +Pt 5.63811024 0.00283196 14.90842965 +Pt 1.43231775 2.48395308 14.90162594 +Pt 4.23696044 2.44019138 14.89802483 +Pt 7.06268728 2.49103385 14.90117871 +Pt 2.80228484 4.88513849 14.89729919 +Pt 5.66279897 4.88847686 15.24353775 +Pt 8.50587398 4.90727565 14.89316429 +C 6.86592883 5.27123693 18.03913595 +C 4.70308416 3.94855555 18.0060094 +C 5.55396677 5.00429454 17.31819591 +H 6.66814738 5.42804074 19.10779932 +H 7.39886167 6.14156823 17.65231295 +H 7.53136277 4.40562341 17.94921873 +H 5.18069062 2.96722634 17.9117924 +H 3.69449108 3.88303851 17.59783832 +H 4.61906905 4.18829201 19.072586 +O -1.46066308 -0.89796124 18.75684599 +C 0.02437119 0.02957852 17.07772178 +C -1.22075188 -0.0606744 17.90728112 +H 0.85062488 0.56054115 17.56971941 +H 0.6862737 -1.34674114 17.38158005 +H -1.93416466 0.76505324 17.67883853 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 194, +label = "CC[Pt] + [Pt]C=N <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02328e-13,'m^2/(molecule*s)'), n=1.56725, Ea=(150.242,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01815, dn = +|- 0.00231696, dEa = +|- 0.0145921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05014448 1.66032673 12.59483093 +Pt 2.88288694 1.66921122 12.57625525 +Pt 5.72241244 1.65813374 12.57502991 +Pt 1.46266206 4.07437409 12.63690246 +Pt 4.3175006 4.14196842 12.61691156 +Pt 7.10300262 4.14360997 12.65350155 +Pt 2.8924505 6.57771048 12.62066562 +Pt 5.71723907 6.56360343 12.6473329 +Pt 8.51653286 6.58770568 12.66773065 +Pt 0.0108335 0.02602024 14.98266736 +Pt 3.05061666 0.09120859 14.97366952 +Pt 5.78685145 0.07119829 14.96337803 +Pt 1.56998128 2.56490088 14.98929195 +Pt 4.42493197 2.54638303 14.86639182 +Pt 7.20743959 2.51869664 14.90345336 +Pt 2.92505943 4.97023198 14.93043435 +Pt 5.79952148 4.97276238 15.14028272 +Pt 8.64803756 4.96564461 14.95492006 +C 4.89112092 4.49782623 18.04458827 +C 5.81094576 5.20525427 17.08947996 +H 5.18742076 3.44006161 18.07904615 +H 3.84759097 4.53227244 17.72393212 +H 4.98112335 4.90454603 19.05839676 +H 6.79235047 5.45906916 17.50442084 +H 5.33180413 6.58603495 17.16547713 +N 1.9948848 1.07638759 16.54609401 +C 0.80769182 0.38183465 16.81718317 +H 0.17464724 0.78572362 17.61630015 +H 2.51813248 1.45274519 17.33596844 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 195, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56915e-11,'m^2/(molecule*s)'), n=0.821375, Ea=(120.813,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04374, dn = +|- 0.00551596, dEa = +|- 0.0347394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05625758 1.63982915 12.63344557 +Pt 2.80359272 1.61290738 12.61286228 +Pt 5.65007398 1.66277933 12.66674019 +Pt 1.37555649 4.11227556 12.5566276 +Pt 4.21439031 4.08921035 12.58501519 +Pt 7.04021947 4.05485174 12.65832118 +Pt 2.81160384 6.56768819 12.62049331 +Pt 5.63327751 6.53693478 12.62566004 +Pt 8.4260405 6.56266211 12.62746714 +Pt -0.10088529 -0.0222555 14.98630501 +Pt 2.74399691 0.03809119 15.17416472 +Pt 5.54846468 0.00090535 14.91543878 +Pt 1.36667018 2.51305318 14.83778811 +Pt 4.1818332 2.48055401 14.92997277 +Pt 7.04755629 2.43668693 15.2656908 +Pt 2.74637804 4.90653168 14.89165728 +Pt 5.59733168 4.87237802 14.93721051 +Pt 8.41606982 4.93651715 14.90922075 +C 8.01200675 3.3542965 18.023349 +C 6.19426536 1.58004968 18.06091523 +C 7.3372254 2.21080283 17.28748157 +H 7.33468803 4.21738777 18.04912702 +H 8.94443972 3.67222564 17.55538203 +H 8.22204668 3.0612436 19.05970118 +H 5.85395109 0.6349596 17.63240111 +H 6.49379915 1.41048873 19.10299789 +H 5.33301179 2.25828358 18.06578222 +H 8.23061112 1.30043845 17.23104729 +O 2.56229139 0.73664281 17.98280322 +C 0.47454873 0.12079732 16.86814602 +C 1.93594416 0.40160783 17.00298278 +H 0.05927332 -0.56285465 17.61802224 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 196, +label = "[Pt]CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.16223e-08,'m^2/(molecule*s)'), n=0.451916, Ea=(216.598,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03076, dn = +|- 0.00390301, dEa = +|- 0.0245811 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00341712 1.6847688 12.63330997 +Pt 2.85499033 1.68261678 12.59149491 +Pt 5.71221721 1.66530518 12.67583872 +Pt 1.41723439 4.12612074 12.60947489 +Pt 4.2840199 4.05839642 12.63521501 +Pt 7.13454108 4.11969661 12.70851143 +Pt 2.83227527 6.56273567 12.59554656 +Pt 5.65992752 6.54852052 12.5614177 +Pt 8.51215308 6.57963619 12.5913668 +Pt 0.01097289 0.05780913 14.89529207 +Pt 2.71693501 0.09656718 14.84380151 +Pt 5.76880335 0.16964533 14.96355653 +Pt 1.40388179 2.53736406 14.9378232 +Pt 4.1988395 2.4899272 15.18756819 +Pt 7.13088699 2.58831775 15.17108499 +Pt 2.88852197 4.91220136 14.86797497 +Pt 5.61466874 4.96850425 14.96442712 +Pt 8.37991179 5.03563101 15.01044757 +C 5.6746045 1.71423122 17.68375867 +C 6.97194559 2.42795187 17.24992611 +C 4.84422287 1.16991064 16.53722428 +H 5.9177026 0.88176896 18.35797759 +H 5.03144091 2.40288478 18.24771916 +H 7.03103422 3.45004949 17.62685253 +H 7.85717559 1.8682964 17.55434426 +O 9.26592108 6.05851225 16.53105895 +H 8.75976552 7.19842701 16.78511661 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 197, +label = "O=CC[Pt] + NN[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.2568e-14,'m^2/(molecule*s)'), n=1.8155, Ea=(59.1673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04777, dn = +|- 0.00601173, dEa = +|- 0.0378617 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {13,vdW} +8 N u0 p1 c0 {7,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,vdW} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00268513 1.67730561 12.56554177 +Pt 2.83482831 1.64025057 12.58245701 +Pt 5.67847578 1.61190259 12.65163551 +Pt 1.44122887 4.113877 12.62214947 +Pt 4.25855485 4.09699849 12.61317846 +Pt 7.04635828 4.11982761 12.65159433 +Pt 2.8414181 6.54549323 12.61947505 +Pt 5.68907612 6.52912194 12.59763321 +Pt 8.52944049 6.56108147 12.65438031 +Pt 0.0558509 0.06861849 14.83024758 +Pt 2.85752287 0.02841573 14.94014208 +Pt 5.70664918 0.02282322 15.09527495 +Pt 1.44610245 2.4638467 14.93067467 +Pt 4.27782194 2.4478959 14.90361125 +Pt 7.12748263 2.49470093 14.94700005 +Pt 2.8666239 4.87286673 15.00424555 +Pt 5.66685862 4.93410052 15.13197039 +Pt 8.51661363 4.9040361 14.94115594 +O 3.04665175 4.01829176 17.92973411 +C 5.0378088 5.13938679 17.12935616 +C 3.54485671 4.90091169 17.23045247 +H 5.28913913 6.16410441 17.41696874 +H 5.5791966 4.40568636 17.73242634 +H 2.78133987 5.94680789 17.09318361 +N 5.06197873 -0.50921197 18.05512373 +N 6.08938811 -0.26116875 17.15554387 +H 4.44574682 -1.23116044 17.69172242 +H 4.53912672 0.32468629 18.31940676 +H 6.59905563 0.55698802 17.49785639 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 198, +label = "O=CC[Pt] + CC#[Pt] <=> O=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.13351e-11,'m^2/(molecule*s)'), n=0.844077, Ea=(254.696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04315, dn = +|- 0.00544326, dEa = +|- 0.0342815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05177057 1.63029682 12.65061602 +Pt 2.77692775 1.66450606 12.57187428 +Pt 5.60603154 1.66449018 12.58515902 +Pt 1.36334811 4.11062058 12.56640347 +Pt 4.20447188 4.13229508 12.64265491 +Pt 7.00152889 4.13399077 12.62175903 +Pt 2.80167644 6.59193548 12.67049412 +Pt 5.58534143 6.55304104 12.67145519 +Pt 8.44707684 6.56350706 12.57021706 +Pt -0.15269599 0.08783045 15.13757025 +Pt 2.7486246 0.07563425 14.87679442 +Pt 5.49887107 0.06868745 14.92796455 +Pt 1.31357977 2.54434576 14.92955409 +Pt 4.11375968 2.49860935 14.91606282 +Pt 6.95346398 2.53235447 14.8883683 +Pt 2.67456642 4.93329663 14.92290309 +Pt 5.59444736 4.9346265 15.10962846 +Pt 8.41084746 4.96650151 14.92015738 +O 5.49351884 3.35992943 18.69346247 +C 5.61019271 5.09330894 17.09857368 +C 4.88586574 4.07545077 17.90499553 +H 6.56842579 5.39156342 17.53583721 +H 4.87843779 6.21329686 17.22565377 +H 3.79260712 3.98341282 17.75977425 +C -0.60713392 0.52187731 18.20542705 +C -0.09138234 -0.06854738 16.96256163 +H -1.23016294 1.39890515 18.00801607 +H -1.19190366 -0.22646528 18.7586549 +H 0.23508236 0.80756609 18.8504151 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 199, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.27951e-19,'m^2/(molecule*s)'), n=2.60289, Ea=(189.096,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01618, dn = +|- 0.00206736, dEa = +|- 0.0130202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02106625 1.58671476 12.65991052 +Pt 2.81775343 1.61805622 12.5816037 +Pt 5.652186 1.62001348 12.59548618 +Pt 1.39862658 4.06276734 12.5714467 +Pt 4.24680931 4.07264609 12.61500146 +Pt 7.05554756 4.07476408 12.60790742 +Pt 2.83920402 6.52868864 12.63918118 +Pt 5.62805645 6.51801307 12.65514503 +Pt 8.48327847 6.51803791 12.57428287 +Pt -0.01473456 -0.03307244 15.14787762 +Pt 2.82506669 -0.05028132 14.89333024 +Pt 5.61438301 -0.04639761 14.90617064 +Pt 1.39581104 2.43193407 14.9171324 +Pt 4.21181196 2.40289622 14.92503095 +Pt 7.02612582 2.44343003 14.94752975 +Pt 2.78125371 4.84610966 14.89613686 +Pt 5.63681121 4.83713651 15.05768106 +Pt 8.46232506 4.85834652 14.92646904 +O 4.56078736 4.19815595 18.03477486 +O 6.7093034 5.01781199 18.07478051 +C 5.57600379 5.02198505 17.65360747 +H 4.94135778 3.50239976 18.60276085 +C -0.00170738 -0.096332 17.08749276 +H -0.89323233 -0.42834224 17.62058217 +H 0.65888651 0.57622212 17.63832213 +H 0.78741062 -1.29196949 17.26300937 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 200, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34233e-16,'m^2/(molecule*s)'), n=1.69274, Ea=(111.803,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02835, dn = +|- 0.00360233, dEa = +|- 0.0226874 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02447517 1.6236422 12.64791464 +Pt 2.80423031 1.64827008 12.56547188 +Pt 5.64778367 1.64542534 12.58418784 +Pt 1.3968685 4.09236699 12.56843678 +Pt 4.24707442 4.12103907 12.64169925 +Pt 7.03739109 4.10657347 12.63383143 +Pt 2.82800987 6.56408158 12.64348805 +Pt 5.61931172 6.53721658 12.66665162 +Pt 8.47326825 6.54261895 12.570273 +Pt -0.06273617 0.03658514 15.1468028 +Pt 2.79903558 0.0367614 14.8675012 +Pt 5.5933259 0.02002613 14.91940811 +Pt 1.36903887 2.48832474 14.92798494 +Pt 4.18982439 2.45621195 14.8724816 +Pt 7.02004806 2.47861521 14.94082791 +Pt 2.75732035 4.90967557 14.91589568 +Pt 5.62613282 4.90302038 15.15628848 +Pt 8.46340492 4.92242759 14.91042386 +C 4.13335819 3.47932474 18.30529267 +C 5.42052364 4.22056419 18.19926211 +C 5.81231739 5.13310176 17.24734816 +H 3.37456786 3.86351677 17.62075868 +H 4.27657039 2.41568493 18.06147473 +H 3.7532858 3.51619566 19.33276016 +H 6.13451141 4.03827946 19.00589795 +H 6.76391253 5.6289873 17.44014935 +N -1.10361333 -0.08489914 17.94620316 +C 0.02112025 -0.00675066 17.1842545 +H 0.76749169 0.65206198 17.63617456 +H 0.67537686 -1.19381804 17.16386897 +H -1.21549349 0.48189717 18.77383542 +H -1.93173819 -0.53735593 17.58163879 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 201, +label = "C=C(C)[Pt] + CC=[Pt] <=> C=C=[Pt] + CC(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.83054e-13,'m^2/(molecule*s)'), n=1.40048, Ea=(277.462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0531, dn = +|- 0.0066658, dEa = +|- 0.0419811 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *3 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01429603 1.68929717 12.55974911 +Pt 2.84374349 1.65931064 12.59843626 +Pt 5.66927819 1.62714788 12.67904909 +Pt 1.38850112 4.11279066 12.56187249 +Pt 4.27923443 4.09946101 12.62481283 +Pt 7.04027178 4.14069223 12.6834746 +Pt 2.82101894 6.57142611 12.60101218 +Pt 5.69703004 6.54235756 12.61447068 +Pt 8.53283041 6.58541808 12.68211643 +Pt 0.06004287 0.10244321 14.79830484 +Pt 2.88006888 0.0589964 14.95739878 +Pt 5.77907831 -0.00541006 15.31068385 +Pt 1.42878317 2.49934573 14.91795489 +Pt 4.2737906 2.4645148 14.96820341 +Pt 7.09197012 2.5159493 14.95211865 +Pt 2.80457528 4.88633706 14.81637353 +Pt 5.59790561 4.98868482 15.26117944 +Pt 8.49334971 4.944633 14.94793884 +C 3.61354673 6.22490907 17.62025439 +C 5.89904282 4.8700291 18.29840635 +C 5.28409331 5.20751222 17.17040033 +H 3.6771875 6.28901664 18.70115201 +H 3.11432066 5.36163531 17.19230331 +H 4.11762037 6.99712148 17.03957359 +H 5.54220675 5.11163444 19.29227077 +H 6.82403199 4.30053864 18.22263705 +C 5.20573994 -0.70685502 18.21903252 +C 6.20351619 -0.09483278 17.26910827 +H 4.2778543 -0.1237351 18.16818914 +H 4.95966121 -1.73997969 17.96914848 +H 5.57540098 -0.6639091 19.25080678 +H 6.60721863 0.85914594 17.61334791 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 202, +label = "CC(C)[Pt] + O[Pt] <=> O=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.46396e-13,'m^2/(molecule*s)'), n=1.41654, Ea=(138.834,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02738, dn = +|- 0.00347978, dEa = +|- 0.0219155 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 O u0 p2 c0 {13,S} {14,S} +13 *3 H u0 p0 c0 {12,S} +14 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 O u0 p2 c0 {14,D} +14 *5 X u0 p0 c0 {13,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03561531 1.67044832 12.64513055 +Pt 2.81809833 1.66972694 12.57644115 +Pt 5.66704456 1.67126947 12.65107829 +Pt 1.38913809 4.11616684 12.5695574 +Pt 4.24517818 4.11574266 12.57238132 +Pt 7.06282999 4.1010399 12.61869159 +Pt 2.81791812 6.57301294 12.58545631 +Pt 5.62882997 6.60533862 12.64534257 +Pt 8.50322483 6.6066041 12.64744557 +Pt 0.03851493 -0.01679122 14.98889501 +Pt 2.81046611 0.07043016 14.95229423 +Pt 5.58498199 -0.01669239 14.99805674 +Pt 1.39246307 2.49752255 14.89754939 +Pt 4.21294369 2.4974175 14.90777913 +Pt 7.04930984 2.68592981 15.06653713 +Pt 2.80191391 4.88171347 14.85980472 +Pt 5.62683761 4.97735016 14.92918205 +Pt 8.47185872 4.98051972 14.92890337 +C 8.36402731 2.40413769 18.26251922 +C 5.78792381 2.31766651 18.29592483 +C 7.05641878 2.6776491 17.51453438 +H 8.31651618 2.90959796 19.23538985 +H 9.22869149 2.80110278 17.7259513 +H 8.52650511 1.33939425 18.44297433 +H 5.73741674 1.25457009 18.53972092 +H 5.79075801 2.88686787 19.23417272 +H 4.88432625 2.59050137 17.74629059 +H 7.01468553 3.74179067 17.27627381 +O 7.06657558 0.23026379 16.41228843 +H 7.06382476 1.55233998 16.69339522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 203, +label = "[Pt]C=CC#[Pt] + OC[Pt] <=> OC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.1521e-14,'m^2/(molecule*s)'), n=1.48719, Ea=(173.057,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01436, dn = +|- 0.00183673, dEa = +|- 0.0115677 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02638915 1.66693833 12.62862495 +Pt 2.85984869 1.67194481 12.58938102 +Pt 5.67599402 1.66655983 12.69554957 +Pt 1.4487059 4.10605492 12.56211309 +Pt 4.27467918 4.08551814 12.67256295 +Pt 7.07644143 4.10013595 12.61262026 +Pt 2.81262533 6.59269969 12.65350313 +Pt 5.64326717 6.52043197 12.60845398 +Pt 8.52154412 6.58812379 12.59155168 +Pt 0.0440571 0.07183915 14.9557629 +Pt 2.81354055 0.03815939 14.85320552 +Pt 5.71552627 -0.00968099 15.14938074 +Pt 1.41836729 2.50921131 14.89292899 +Pt 4.19017409 2.45601354 15.07979389 +Pt 7.17386471 2.59690799 15.13861372 +Pt 2.89570232 4.97531153 14.91519732 +Pt 5.74080738 4.9904241 15.10660815 +Pt 8.60017743 4.98201997 14.82863244 +C 5.70167532 3.14917334 17.54205821 +C 6.53243057 3.96183811 16.69450826 +C 4.71221289 2.46777081 16.8905899 +H 5.9443956 2.99009707 18.59100204 +H 7.34097447 4.47738672 17.21638517 +O 6.54735335 -0.09950285 17.98951984 +C 5.43823233 -0.02677087 17.18054801 +H 4.70485977 -0.7535582 17.54555167 +H 4.86829892 1.04282371 17.32351659 +H 7.28459498 0.3861511 17.5778414 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 204, +label = "O=C=C[Pt] + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91929e-13,'m^2/(molecule*s)'), n=1.30581, Ea=(108.759,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04853, dn = +|- 0.00610512, dEa = +|- 0.0384499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 O u0 p2 c0 {7,S} {8,S} {9,vdW} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} {9,vdW} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,vdW} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00273835 1.62011091 12.64730484 +Pt 2.83640084 1.65851173 12.58096622 +Pt 5.66342918 1.65434973 12.59716953 +Pt 1.41607887 4.09062091 12.56403027 +Pt 4.27348493 4.11310922 12.63983539 +Pt 7.06065366 4.11070697 12.62879736 +Pt 2.8418704 6.56317651 12.61710871 +Pt 5.65260725 6.54153133 12.66772965 +Pt 8.49959155 6.55229517 12.56941862 +Pt -0.00526919 0.08051658 15.03572982 +Pt 2.87292546 0.05609973 14.88375131 +Pt 5.65092183 0.04474159 14.92639876 +Pt 1.44621098 2.50957785 14.93961417 +Pt 4.25156048 2.47260896 14.94557474 +Pt 7.09115552 2.49625354 14.93851839 +Pt 2.812803 4.92245694 14.87953569 +Pt 5.69671846 4.90155021 15.10664879 +Pt 8.53372233 4.94140491 14.89253234 +O 7.75436885 5.33990436 18.38774031 +C 5.56029596 4.97703923 17.22701258 +C 6.75751979 5.11129796 17.83894627 +H 4.9665142 4.15566739 17.63258101 +O 0.03883329 -0.10725511 17.15361314 +H -0.88327124 -0.20138351 17.44628681 +H 0.66736214 -1.25512494 17.32074199 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 205, +label = "CC(C)[Pt] + OCO[Pt] <=> CC(C)=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.02327e-17,'m^2/(molecule*s)'), n=1.7364, Ea=(59.0952,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03628, dn = +|- 0.00459148, dEa = +|- 0.028917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03697636 1.65606353 12.68791394 +Pt 2.88913932 1.64955366 12.57108458 +Pt 5.74518011 1.66530278 12.61693071 +Pt 1.46900187 4.10603701 12.56939446 +Pt 4.31508813 4.11018973 12.57377757 +Pt 7.15076296 4.06096421 12.66254323 +Pt 2.90188415 6.56896236 12.59528223 +Pt 5.70084695 6.57178461 12.64091968 +Pt 8.53949064 6.55220596 12.56647729 +Pt 0.19814983 -0.00143816 15.00887304 +Pt 3.01724517 0.06143882 14.92845349 +Pt 5.79290219 0.05115598 14.87014696 +Pt 1.5762441 2.51634131 14.88765448 +Pt 4.37587708 2.50877343 14.88445066 +Pt 7.20051071 2.57321836 15.25176944 +Pt 2.96902886 4.9391965 14.87552419 +Pt 5.83145505 4.941069 14.92573483 +Pt 8.66204891 4.98618798 14.92370169 +C 8.06379719 3.42212487 18.05039749 +C 5.89115728 2.15575909 17.98940236 +C 7.20071787 2.44285697 17.28403447 +H 8.15048909 3.09968965 19.09742805 +H 7.59585112 4.41818828 18.06244921 +H 9.0696522 3.51956788 17.64104412 +H 5.33155189 1.32938489 17.54947495 +H 6.07917986 1.92669123 19.04877824 +H 5.24193132 3.04434686 17.98107375 +H 7.9107989 1.26506303 17.2183145 +O 0.14258911 -0.4932371 19.38785669 +O 0.11397725 0.26442135 17.17079271 +C -0.27987096 -0.78159132 18.07505052 +H 0.24496932 -1.68636226 17.76210371 +H -1.3671651 -0.93375889 18.02080446 +H -0.5032134 0.08527081 19.8155053 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 206, +label = "CN=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19925e-06,'m^2/(molecule*s)'), n=-0.340634, Ea=(220.287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02635, dn = +|- 0.00335123, dEa = +|- 0.0211059 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00533009 1.64766538 12.6322371 +Pt 2.84464245 1.64654355 12.62552031 +Pt 5.66972245 1.63070465 12.6268658 +Pt 1.42144466 4.09320713 12.58031069 +Pt 4.25745767 4.1048543 12.5981269 +Pt 7.07402656 4.10125198 12.60314038 +Pt 2.816013 6.56336031 12.64772951 +Pt 5.6655396 6.51413618 12.62539996 +Pt 8.51717232 6.56135011 12.63788225 +Pt 0.04472416 -0.00176751 14.95206244 +Pt 2.80201681 -0.00253717 14.94241432 +Pt 5.6709901 -0.00671935 15.11664036 +Pt 1.42429311 2.47618245 14.94152014 +Pt 4.14622388 2.44685262 14.93399249 +Pt 7.1944859 2.44304484 14.95658322 +Pt 2.8172216 4.92727553 14.91743553 +Pt 5.66788506 4.98450562 15.1077928 +Pt 8.52244323 4.92557051 14.90427478 +N 5.66081287 3.1180486 16.11604581 +C 5.63470369 2.78421004 17.46389109 +H 6.54633775 3.02978383 18.01496402 +H 4.70762874 3.04292012 17.98215497 +H 5.62693789 1.48486947 17.43718816 +C 5.56656258 -1.50025971 19.13663408 +C 5.59632268 -0.68963343 18.08881784 +C 5.61872132 0.10058864 17.07596522 +H 4.62833771 -1.84453072 19.56224677 +H 6.48046406 -1.85540037 19.60332881 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 207, +label = "[Pt]CCC#[Pt] + [Pt]NN=O <=> [Pt]=CCC#[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.86601e-15,'m^2/(molecule*s)'), n=1.72258, Ea=(174.84,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02159, dn = +|- 0.00275138, dEa = +|- 0.0173281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03587526 1.65984405 12.66446688 +Pt 2.82115418 1.66176574 12.58707501 +Pt 5.66319926 1.65368219 12.63118791 +Pt 1.38133365 4.06896003 12.65992889 +Pt 4.2134557 4.10553262 12.59266289 +Pt 7.06809784 4.07260517 12.65349008 +Pt 2.81776381 6.57761734 12.66081737 +Pt 5.64461662 6.56795692 12.57352603 +Pt 8.4620584 6.57321642 12.6525511 +Pt -0.1208315 -0.06833889 14.95031996 +Pt 2.8084174 0.04945229 14.99304719 +Pt 5.6157017 0.01916309 15.10551496 +Pt 1.46411491 2.52853013 14.99969908 +Pt 4.25204304 2.58001513 14.95975659 +Pt 7.14709568 2.59897782 15.19929388 +Pt 2.76997924 4.93856302 14.95388007 +Pt 5.64910883 4.98698977 14.87359734 +Pt 8.47980334 4.9965784 14.95686824 +C 5.8695294 1.93575816 17.58390284 +C 7.23290944 2.49415395 17.22739268 +C 5.45659953 1.63957274 16.16665002 +H 5.88805498 1.03004619 18.20658909 +H 5.20053026 2.66135678 18.06476071 +H 7.61110424 3.35145425 17.78772074 +H 8.28609886 1.30693031 17.21318875 +O 2.41847057 1.44143232 17.7337285 +N 0.50990869 0.46742232 16.87788888 +N 1.84052891 1.14275164 16.67074293 +H 0.65240166 -0.24314144 17.60579165 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 208, +label = "CC(C)[Pt] + OO[Pt] <=> CC(C)=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.33206e-17,'m^2/(molecule*s)'), n=1.76966, Ea=(67.1573,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03321, dn = +|- 0.00420864, dEa = +|- 0.0265059 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07647341 1.66995701 12.61488871 +Pt 2.77592027 1.6573271 12.57063335 +Pt 5.6300799 1.66028725 12.68145344 +Pt 1.35665176 4.11944257 12.57712822 +Pt 4.20015802 4.11244944 12.57328793 +Pt 7.01429519 4.06592012 12.66354028 +Pt 2.76719727 6.56858195 12.59452189 +Pt 5.62164013 6.55949316 12.56637978 +Pt 8.45497542 6.57769717 12.6323865 +Pt -0.11939313 0.06213558 14.86766373 +Pt 2.66105333 0.07045988 14.93058284 +Pt 5.48261259 0.01145692 14.99456845 +Pt 1.2988793 2.51983705 14.87914005 +Pt 4.09558632 2.52299235 14.88881692 +Pt 6.95176838 2.59350703 15.23432219 +Pt 2.70438577 4.94952459 14.90240825 +Pt 5.50567486 5.00550954 14.92223449 +Pt 8.34173006 4.95861038 14.92450329 +C 8.24531151 2.33319979 17.9925985 +C 5.94922907 3.34906993 18.00753552 +C 6.93844121 2.49193724 17.25297264 +H 8.04992812 1.98660462 19.01600232 +H 8.74114785 3.31291002 18.08011966 +H 8.93674291 1.63734805 17.51843826 +H 5.90517384 3.02709147 19.05469107 +H 6.28930391 4.39604528 18.00765208 +H 4.94376266 3.31309458 17.58858788 +H 6.36387176 1.22837188 17.22511631 +O 6.22565256 -0.8229483 18.04884235 +O 5.69117906 0.24080886 17.19408572 +H 6.91630132 -1.21535553 17.4700142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 209, +label = "CC[Pt] + vacantX <=> C[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68809e-10,'m^2/(molecule*s)'), n=0.465723, Ea=(172.966,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06964, dn = +|- 0.00867379, dEa = +|- 0.0546273 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00133444 1.58043539 12.68323807 +Pt 2.83375931 1.63729099 12.57662524 +Pt 5.66853389 1.62654356 12.59166303 +Pt 1.39391969 4.06587562 12.56095589 +Pt 4.26582429 4.07959573 12.60982958 +Pt 7.05609129 4.09093851 12.6245002 +Pt 2.85935429 6.53873419 12.63339523 +Pt 5.64728222 6.53399404 12.66909211 +Pt 8.50324008 6.52126798 12.57216763 +Pt 0.05574036 -0.01820255 15.21872917 +Pt 2.92779281 0.03518936 14.87386526 +Pt 5.67918301 -0.00330618 14.90191805 +Pt 1.46220705 2.46591258 14.93268906 +Pt 4.27932264 2.44953354 14.94578361 +Pt 7.08855384 2.47377868 14.92494243 +Pt 2.79200324 4.85624462 14.85430419 +Pt 5.70090595 4.89607548 15.06427045 +Pt 8.52098388 4.89447967 14.94133268 +C 4.05890002 7.61034525 17.54496865 +C 4.97448234 6.04903346 16.75646126 +H 2.97352075 7.59647941 17.52322093 +H 4.47809496 8.61159707 17.48463331 +H 4.40856192 7.14816972 18.46658133 +H 4.32686786 5.33737417 17.26238901 +H 5.9091169 6.22507636 17.2830705 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 210, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05258e-13,'m^2/(molecule*s)'), n=1.85446, Ea=(177.533,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0522, dn = +|- 0.00655527, dEa = +|- 0.0412849 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05941128 1.58200183 12.81757484 +Pt 2.8188341 1.65173303 12.58029395 +Pt 5.68223391 1.64102632 12.65465455 +Pt 1.44391818 4.07640406 12.58674054 +Pt 4.26254608 4.09500936 12.6011338 +Pt 7.12477001 4.04382298 12.58008752 +Pt 2.84769707 6.53574991 12.67010062 +Pt 5.63512564 6.56037683 12.6289202 +Pt 8.50604943 6.56041427 12.56898064 +Pt 0.026476 0.03112577 15.34532935 +Pt 2.8419126 0.03158574 14.87025909 +Pt 5.69785041 0.00760549 14.95824398 +Pt 1.38435111 2.45804955 14.96526179 +Pt 4.23884666 2.36651718 14.97964011 +Pt 7.0453955 2.51522161 15.35314296 +Pt 2.79773966 4.93481934 15.06655117 +Pt 5.84180041 4.94514117 14.85665553 +Pt 8.60238595 4.9466049 14.84916373 +C 5.03973001 4.20116684 17.21442081 +C 6.41039938 4.00608047 16.68812055 +C 4.24190123 4.0448783 15.99899422 +H 4.70631998 3.86286872 18.20418562 +H 4.81395272 5.58909238 17.34763701 +H 7.23540596 4.3449076 17.31728973 +N -0.7953334 -0.19146745 18.18596269 +C 0.25954527 -0.42734203 17.34949721 +H -0.67433097 0.2564658 19.08189771 +H -1.74088963 -0.32867305 17.86000327 +H 1.19468839 -0.05912912 17.78599399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 211, +label = "O=CC#[Pt] + NC#[Pt] <=> NC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.52922e-14,'m^2/(molecule*s)'), n=1.4107, Ea=(201.842,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01371, dn = +|- 0.0017542, dEa = +|- 0.0110479 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.09230146 1.66482028 12.58695342 +Pt 2.76164211 1.61156776 12.63826997 +Pt 5.5896936 1.65941282 12.64075911 +Pt 1.34564519 4.1170676 12.57071954 +Pt 4.20300898 4.11824062 12.68902756 +Pt 6.98376199 4.09776256 12.62906193 +Pt 2.74212152 6.55983547 12.57207386 +Pt 5.58434492 6.5381783 12.63646662 +Pt 8.39648913 6.55565405 12.64492404 +Pt -0.26355226 0.07729435 14.85665647 +Pt 2.62636062 0.08516651 15.12851695 +Pt 5.46063824 0.02675878 14.95713448 +Pt 1.27127699 2.4979122 14.88722844 +Pt 4.03271146 2.46933517 14.97065111 +Pt 6.85799545 2.41013515 15.07968171 +Pt 2.64087758 4.93548448 14.92579017 +Pt 5.37632751 5.0170021 15.26738792 +Pt 8.39034942 4.91113072 14.93255651 +O 7.46243988 4.08744147 18.56929532 +C 7.20107506 4.47277827 17.47773303 +C 6.98441797 4.0827351 16.11088059 +H 6.83878732 5.84978382 17.29836638 +N 5.024043 7.07259101 17.46238378 +C 5.95987416 6.47757012 16.62876078 +H 4.39198611 6.47665615 17.9845591 +H 5.28270285 7.93666474 17.92556761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 212, +label = "CCC#[Pt] + N=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.61031e-13,'m^2/(molecule*s)'), n=1.71202, Ea=(366.475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10704, dn = +|- 0.0131013, dEa = +|- 0.0825115 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01654912 1.57906682 12.73897946 +Pt 2.85349771 1.63137285 12.6247311 +Pt 5.67506731 1.62045925 12.63911005 +Pt 1.41477255 4.05241675 12.57082684 +Pt 4.25679384 4.05987427 12.59174293 +Pt 7.10149713 4.04184862 12.58731233 +Pt 2.85383847 6.53238546 12.63048786 +Pt 5.6501522 6.54397378 12.65868356 +Pt 8.50006681 6.52479888 12.57358222 +Pt -0.00114672 -0.03268026 15.22762007 +Pt 2.87879239 -0.01273162 14.91609527 +Pt 5.65449559 -0.06003191 14.92825996 +Pt 1.44561306 2.44810409 14.9563273 +Pt 4.22202838 2.4200739 15.08929726 +Pt 7.10671295 2.42801076 15.12560049 +Pt 2.80522565 4.87132395 14.87209041 +Pt 5.73344712 4.88824099 14.8958375 +Pt 8.54851262 4.89617105 14.91470187 +C 5.59596629 3.49898347 17.62636183 +C 4.87964477 5.44341592 17.87244469 +C 5.61918917 3.32030942 16.20486152 +H 4.87185995 2.91613004 18.19370237 +H 6.5534513 3.65218267 18.12056051 +H 5.8115968 5.74863591 17.43561255 +H 4.03570781 5.05292341 17.32259655 +H 4.77446243 5.55291719 18.94742833 +N -0.05272216 -0.16336061 17.16881914 +H -1.04947812 -0.24258775 17.43898031 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 213, +label = "[Pt]CCC#[Pt] + CC(=O)[Pt] <=> [Pt]=CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89504e-14,'m^2/(molecule*s)'), n=1.44329, Ea=(250.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00945, dn = +|- 0.00121199, dEa = +|- 0.00763308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.028717 1.62052842 12.67607831 +Pt 2.80526205 1.60623861 12.62971204 +Pt 5.66988946 1.60409908 12.64250735 +Pt 1.42683817 4.01497534 12.63179585 +Pt 4.23286072 4.02890212 12.63745586 +Pt 7.07004267 4.05058782 12.60369395 +Pt 2.85668346 6.52088529 12.70937161 +Pt 5.63411986 6.50639675 12.57997448 +Pt 8.54022899 6.51310075 12.571257 +Pt -0.01244688 -0.0898412 15.05832881 +Pt 2.82483844 -0.12492204 14.84705496 +Pt 5.66110769 -0.11576329 15.10973274 +Pt 1.40797224 2.33355088 15.17787564 +Pt 4.16024357 2.4008912 15.05044009 +Pt 7.10281188 2.53578144 15.06921249 +Pt 2.80247586 4.80507277 14.97453442 +Pt 5.61000014 4.88454174 14.94822203 +Pt 8.5306382 4.88643285 14.8610536 +C 5.97552908 1.94071205 17.52111484 +C 6.9262752 2.94872799 16.95913721 +C 5.43117377 1.46398185 16.18227645 +H 6.50899027 1.12920078 18.03953782 +H 5.21854941 2.35465854 18.19885137 +H 7.22031155 3.85721319 17.48122858 +H 8.62457354 2.35340314 17.3491226 +O 0.53562008 0.36428996 17.08526006 +C 2.0955828 1.82261343 18.19613147 +C 0.98268797 1.60931692 17.17945881 +H 1.69888598 1.60671619 19.19580515 +H 2.921481 1.13662612 17.9997111 +H 2.45107691 2.85408254 18.17025916 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 214, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.5387e-19,'m^2/(molecule*s)'), n=2.70864, Ea=(122.872,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02605, dn = +|- 0.00331326, dEa = +|- 0.0208668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06713884 1.65176935 12.66258823 +Pt 2.79166804 1.65738349 12.5722796 +Pt 5.63939184 1.68117857 12.65309604 +Pt 1.37272107 4.11453971 12.57648342 +Pt 4.20287623 4.11703953 12.59933005 +Pt 7.02633066 4.08296454 12.65230813 +Pt 2.80414283 6.5789664 12.63485305 +Pt 5.60212763 6.57420566 12.61946098 +Pt 8.45092853 6.56063134 12.56669128 +Pt -0.07626855 0.00394769 15.13080346 +Pt 2.73422886 0.05283185 14.9109003 +Pt 5.54655681 0.04548359 14.89701293 +Pt 1.32366364 2.50431683 14.88213647 +Pt 4.12094893 2.50699746 14.92025924 +Pt 6.96261919 2.50269726 15.19789825 +Pt 2.71830141 4.94873365 14.92572876 +Pt 5.55641232 4.96394431 14.94152933 +Pt 8.39517266 4.97318511 14.90232241 +O 7.93949939 3.23981156 17.84540624 +C 5.87109895 2.14613308 18.08588164 +C 7.06675122 2.43203858 17.20918017 +H 5.19342657 3.00627179 18.04179819 +H 6.20156636 2.01371556 19.12078128 +H 5.33156022 1.2611748 17.75253996 +H 7.72234901 1.16180327 17.17084293 +H 8.6572524 3.50821954 17.23449669 +O -0.97433169 -0.81498517 17.87653205 +O 1.03497634 0.30616655 17.8750588 +C -0.07039627 0.11985102 17.3776371 +H -0.51087494 -1.28247919 18.59561912 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 215, +label = "CC(C)[Pt] + C=C(C)[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49418e-20,'m^2/(molecule*s)'), n=2.59165, Ea=(52.1119,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02267, dn = +|- 0.00288841, dEa = +|- 0.0181911 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00859312 1.63505438 12.64948476 +Pt 2.85203376 1.62796708 12.59848412 +Pt 5.70147868 1.66071767 12.67706474 +Pt 1.4129288 4.12647599 12.55167048 +Pt 4.24970732 4.09024822 12.57318047 +Pt 7.09367112 4.05086192 12.63897427 +Pt 2.85590713 6.58022789 12.64649555 +Pt 5.666762 6.5530067 12.62831183 +Pt 8.45823255 6.58229159 12.64511599 +Pt -0.00377191 -0.02980262 15.08968368 +Pt 2.78197268 0.05152034 15.17731007 +Pt 5.62047878 0.00925131 14.94228685 +Pt 1.44903474 2.52891992 14.81401612 +Pt 4.25682592 2.476797 14.93736775 +Pt 7.14774025 2.42892313 15.27131481 +Pt 2.82821421 4.9131082 14.88654942 +Pt 5.68070062 4.86767448 14.87096399 +Pt 8.49096437 4.9513209 14.89503509 +C 8.25278652 3.32837133 17.99152168 +C 6.28341768 1.7486317 18.09152087 +C 7.45410552 2.2570595 17.26966524 +H 8.43034327 3.03733374 19.03538434 +H 7.66572914 4.25617446 17.99636243 +H 9.20564513 3.551206 17.51095288 +H 5.80013665 0.87428186 17.65368619 +H 6.59087422 1.52291821 19.12083915 +H 5.52895677 2.54506862 18.13392353 +H 8.29612604 1.24551555 17.24275107 +C -0.09263295 -0.86612307 18.03866332 +C 1.9686084 0.36048954 17.11842417 +C 0.5024151 0.08830331 17.02601219 +H 0.40092369 -1.83763587 17.91471594 +H -1.16170774 -1.01944527 17.89767969 +H 0.09934889 -0.51739184 19.06174569 +H 2.47601155 -0.33958173 17.79289581 +H 2.22660012 1.38946127 17.3820061 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 216, +label = "O=CC[Pt] + ON[Pt] <=> 1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.91736e-15,'m^2/(molecule*s)'), n=2.56574, Ea=(43.6341,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02163, dn = +|- 0.00275663, dEa = +|- 0.0173612 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {10,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03708361 1.65456842 12.57945578 +Pt 2.86248825 1.63491693 12.6176925 +Pt 5.70251564 1.66178261 12.57911075 +Pt 1.44235685 4.11850033 12.56891902 +Pt 4.29365823 4.1298997 12.60391622 +Pt 7.09976535 4.13550657 12.64866222 +Pt 2.86638668 6.56431498 12.57438076 +Pt 5.71697026 6.53883805 12.690363 +Pt 8.50763116 6.58165259 12.66265592 +Pt 0.0691856 0.06815978 14.91065433 +Pt 2.92964511 0.09072205 15.08223437 +Pt 5.77975651 0.0665162 14.92451205 +Pt 1.48660772 2.54724725 14.90949713 +Pt 4.33481841 2.52042009 14.87112261 +Pt 7.18287516 2.50164952 14.90238898 +Pt 2.89611596 4.96985646 14.90676252 +Pt 5.72440441 4.9246401 15.16366789 +Pt 8.60500755 4.95581548 14.95139679 +O 4.14235103 6.04461569 18.41433886 +C 5.69131899 4.54506766 17.24121043 +C 5.17280083 5.77707632 17.86451838 +H 6.72656343 4.36345871 17.53329201 +H 5.04085139 3.69494401 17.4721424 +H 6.13053154 6.72677743 17.62708444 +O 3.93427944 0.16755693 17.97434456 +N 2.76233777 0.19595631 17.16948723 +H 2.33813328 1.09335397 17.43813476 +H 4.51067591 -0.48861663 17.53425115 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 217, +label = "[Pt]CCC#[Pt] + OCO[Pt] <=> [Pt]=CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31354e-13,'m^2/(molecule*s)'), n=1.5497, Ea=(112.993,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0125, dn = +|- 0.00160046, dEa = +|- 0.0100797 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0064865 1.64641422 12.67141915 +Pt 2.86537965 1.64802708 12.5848488 +Pt 5.70103249 1.65019034 12.65740265 +Pt 1.44395947 4.10579946 12.57252819 +Pt 4.27180721 4.08222152 12.61972542 +Pt 7.11463699 4.06202074 12.65371538 +Pt 2.85873585 6.5657076 12.65780182 +Pt 5.66782377 6.54769586 12.57369857 +Pt 8.54038006 6.54841611 12.59152293 +Pt 0.12378278 -0.03926097 14.99458102 +Pt 2.88520492 -0.01298878 14.87078179 +Pt 5.71467458 -0.01649465 15.07406508 +Pt 1.48465928 2.49913269 14.86772528 +Pt 4.23477387 2.50555371 15.04089529 +Pt 7.19841398 2.53363561 15.25737516 +Pt 2.88470166 4.91972799 14.94817102 +Pt 5.74609103 4.92783527 14.92218705 +Pt 8.57745619 4.94417863 14.93878891 +C 5.87103015 1.83567822 17.61971752 +C 7.22810394 2.45172939 17.29996182 +C 5.50504259 1.57931071 16.18153677 +H 5.91512361 0.9037836 18.19794535 +H 5.16385348 2.51691848 18.11262655 +H 7.4837276 3.37760268 17.82220243 +H 8.19921152 1.20939712 17.38610379 +O 2.40128255 0.50624341 17.98011338 +O 0.12961086 0.21507637 17.29662842 +C 1.13970626 -0.08664901 18.24912263 +H 1.30887132 -1.16420956 18.22273515 +H 0.76634614 0.22408874 19.23319902 +H 2.31205997 1.47097368 18.02208825 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 218, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.96643e-14,'m^2/(molecule*s)'), n=1.76699, Ea=(57.2351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0219, dn = +|- 0.00279127, dEa = +|- 0.0175794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07185631 1.66391544 12.62494003 +Pt 2.77664005 1.6390425 12.56845257 +Pt 5.62097659 1.66833076 12.66037324 +Pt 1.36315665 4.11115855 12.58891578 +Pt 4.21460327 4.13424971 12.61813337 +Pt 7.01135715 4.10415165 12.68507742 +Pt 2.76624154 6.57975174 12.63852831 +Pt 5.62474277 6.5206499 12.65807569 +Pt 8.46398486 6.57279878 12.65255046 +Pt -0.05776343 0.01442112 14.92433199 +Pt 2.7064569 0.0472009 14.96909796 +Pt 5.54075794 0.02540128 15.06945468 +Pt 1.34202089 2.49492601 14.90947375 +Pt 4.11130787 2.49995945 14.85825766 +Pt 7.03263556 2.49573798 15.10427344 +Pt 2.74447521 4.94746893 14.92184259 +Pt 5.57896493 4.91601883 15.20818654 +Pt 8.414675 4.94280364 14.9531223 +C 6.66347906 3.77536963 17.70590308 +C 7.09087165 2.53493992 17.22122421 +C 5.44325878 4.43638528 17.30255485 +H 7.2588277 4.27251117 18.47290791 +H 8.04924623 2.20389739 17.6269882 +H 6.27447265 1.51378808 17.2600039 +H 5.22484851 5.35085229 17.84568264 +H 4.58099258 3.75637568 17.27568262 +N 5.57776626 0.26852982 17.13215214 +H 6.05924583 -0.52403443 17.55702647 +H 4.62597735 0.27068263 17.50216382 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 219, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.43688e-08,'m^2/(molecule*s)'), n=0.799773, Ea=(182.319,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03689, dn = +|- 0.00466775, dEa = +|- 0.0293974 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02991166 1.6171086 12.59937439 +Pt 2.86919425 1.64998847 12.63266934 +Pt 5.6748397 1.64336365 12.6149659 +Pt 1.41270166 4.08727557 12.5718492 +Pt 4.2802038 4.09996608 12.62607554 +Pt 7.07650061 4.17097809 12.57224055 +Pt 2.84605258 6.55598534 12.62023102 +Pt 5.62577445 6.55863945 12.75841633 +Pt 8.53607479 6.59393608 12.68763739 +Pt -0.02342333 0.00819743 15.180044 +Pt 2.82205905 -0.00656067 14.99357027 +Pt 5.66418942 -0.06295859 15.08208277 +Pt 1.44059196 2.435657 14.92797593 +Pt 4.23991573 2.42340714 15.07368969 +Pt 7.16126663 2.5987825 14.80783609 +Pt 2.81708856 4.84284489 14.85961658 +Pt 5.66076097 4.92384374 15.20223553 +Pt 8.5417078 4.93864716 14.94995742 +C 6.0952953 2.65481817 17.49867345 +C 5.7445727 3.12695021 16.1951864 +H 6.88388869 3.21198612 18.00841702 +H 5.26366657 2.38110294 18.15464281 +H 6.64489751 1.43884045 17.147245 +N 6.98217404 0.23548541 16.64143735 +C 7.02033591 -0.70707335 17.77331519 +H 7.85202611 -0.42498777 18.43010422 +H 6.08235623 -0.6314096 18.33540432 +H 7.15972728 -1.7443835 17.45640715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 220, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39311e-06,'m^2/(molecule*s)'), n=0.0412802, Ea=(72.0618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01816, dn = +|- 0.00231817, dEa = +|- 0.0145998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00565152 1.68401688 12.63791943 +Pt 2.84842906 1.68435592 12.64096685 +Pt 5.66603417 1.67453954 12.62711112 +Pt 1.42010778 4.1193196 12.60595323 +Pt 4.24808256 4.10797131 12.63412094 +Pt 7.08598023 4.10822872 12.62812635 +Pt 2.830378 6.57673616 12.60808437 +Pt 5.66873341 6.5786572 12.56978254 +Pt 8.50211405 6.57859668 12.61204596 +Pt 0.02985396 0.05647644 14.93751011 +Pt 2.8226561 0.06067096 14.94494438 +Pt 5.67474898 0.03578769 14.99216395 +Pt 1.43393069 2.51886041 14.95810915 +Pt 4.23549544 2.49846827 15.09929381 +Pt 7.12644446 2.49885176 15.07854849 +Pt 2.83580638 4.9771439 14.94652923 +Pt 5.67351311 5.01626461 14.90114994 +Pt 8.51095285 4.97636888 14.9451733 +C 5.70040403 2.1683373 19.06329568 +C 5.70828672 2.14216316 17.74430419 +C 5.69701693 2.17311236 16.44534669 +H 5.6738037 1.26405524 19.65904022 +H 5.70819281 3.11198091 19.60347183 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 221, +label = "O=CC[Pt] + C=C=[Pt] <=> C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76287e-12,'m^2/(molecule*s)'), n=0.841537, Ea=(103.048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04386, dn = +|- 0.00553071, dEa = +|- 0.0348323 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00135705 1.66619178 12.59234738 +Pt 2.85270157 1.63352163 12.56896187 +Pt 5.69125654 1.62455174 12.64442202 +Pt 1.43133487 4.10633614 12.59634199 +Pt 4.27607383 4.08951576 12.62819262 +Pt 7.04777992 4.07205909 12.74840373 +Pt 2.85745211 6.53540268 12.59910637 +Pt 5.69072053 6.52220759 12.63663732 +Pt 8.54112333 6.54526184 12.63761392 +Pt 0.07067509 0.04543391 14.91216623 +Pt 2.88101877 -0.00225694 14.91027567 +Pt 5.6836189 -0.07924893 15.07801962 +Pt 1.47721177 2.46422284 14.88064652 +Pt 4.26805975 2.41567924 14.90728132 +Pt 7.09842822 2.53774745 15.12912695 +Pt 2.86644173 4.84953005 14.97777605 +Pt 5.64220289 4.92726703 15.19990235 +Pt 8.52915978 4.90178595 14.97377024 +O 2.82443284 4.69842108 18.07489827 +C 5.06872055 5.22000635 17.18955998 +C 3.5770959 5.31538916 17.36792382 +H 5.53775445 6.15700259 17.49911754 +H 5.42244326 4.37984687 17.79217038 +H 3.18744474 6.58940381 17.04971089 +C 7.15064239 1.62529392 17.07544091 +C 7.17944281 0.3683542 16.34562103 +H 6.23426879 1.8497981 17.62252826 +H 8.05630829 1.90681631 17.61448421 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 222, +label = "CC(C)[Pt] + C=CC#[Pt] <=> CC(C)=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52248e-19,'m^2/(molecule*s)'), n=2.57719, Ea=(240.534,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01445, dn = +|- 0.00184826, dEa = +|- 0.0116403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01917096 1.63259209 12.67852527 +Pt 2.87026204 1.64358415 12.56867378 +Pt 5.72324423 1.65085438 12.65020286 +Pt 1.45151128 4.10282424 12.56808893 +Pt 4.27728743 4.09441363 12.57790808 +Pt 7.11718967 4.05115632 12.63573749 +Pt 2.89272863 6.56721908 12.66132136 +Pt 5.6662335 6.56641443 12.64431442 +Pt 8.52827494 6.55060975 12.56077219 +Pt 0.04136453 -0.02771591 15.11108717 +Pt 2.92760952 0.01951695 14.90420634 +Pt 5.66559134 0.00513568 14.93029632 +Pt 1.48669631 2.48729463 14.87379954 +Pt 4.28703781 2.46517256 14.90766294 +Pt 7.11344598 2.50519889 15.21916088 +Pt 2.87082516 4.87008066 14.92063512 +Pt 5.74379795 4.88492606 14.88087738 +Pt 8.55962578 4.93977712 14.89311382 +C 8.18518645 3.2897743 17.98409212 +C 5.92036592 2.15171189 18.01094629 +C 7.2350783 2.34110515 17.27110002 +H 7.82033867 4.31951912 17.89292711 +H 9.19686368 3.26281748 17.57414824 +H 8.23389875 3.04737883 19.05424059 +H 5.34403678 1.30339027 17.63769979 +H 6.10127931 2.01226769 19.08563647 +H 5.29993339 3.04895637 17.89483856 +H 7.79335743 1.24569339 17.29027329 +C 0.63564122 -0.51696772 18.11116075 +C 0.27045389 -0.22886335 19.38626245 +C 0.09176527 0.05433309 16.94036181 +H 1.3916196 -1.28141111 17.91655753 +H -0.49088195 0.50539392 19.61149808 +H 0.72892073 -0.74272244 20.2211537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 223, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.07369e-07,'m^2/(molecule*s)'), n=0.618778, Ea=(209.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02574, dn = +|- 0.00327478, dEa = +|- 0.0206245 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06749604 1.59510659 12.67479264 +Pt 2.76705905 1.63498506 12.61510273 +Pt 5.6027856 1.6668928 12.55544388 +Pt 1.39545605 4.10507041 12.62437279 +Pt 4.17486656 4.12372579 12.63658772 +Pt 6.99871616 4.09594747 12.57976466 +Pt 2.78502948 6.54243649 12.61332588 +Pt 5.6055519 6.56749909 12.67359592 +Pt 8.41061834 6.56097229 12.60273465 +Pt -0.16929877 0.07746584 15.13185579 +Pt 2.79112808 0.08695809 15.04257214 +Pt 5.53622762 0.08285608 14.82859939 +Pt 1.25940744 2.47698119 14.93970963 +Pt 4.12427056 2.49887151 14.89057628 +Pt 6.94597438 2.47410146 14.94051295 +Pt 2.55380139 4.88045555 15.1016605 +Pt 5.61163604 4.85582202 14.97302858 +Pt 8.34302649 4.87567222 14.86200144 +C 2.44340605 5.5015618 17.22420355 +C 3.60814101 6.02810947 16.63376586 +C 4.9610871 5.82113546 16.55704348 +H 2.56313931 4.66667569 17.91059564 +H 1.55999346 6.11149738 17.3700508 +H 5.91511089 6.40460935 17.13991263 +N 6.98563249 7.27451036 16.9798211 +H 6.79069665 8.19274585 17.40991123 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 224, +label = "[Pt]CCC#[Pt] + CC=C[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.14022e-13,'m^2/(molecule*s)'), n=0.584765, Ea=(107.791,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01726, dn = +|- 0.00220418, dEa = +|- 0.0138819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0267346 1.69121408 12.58474899 +Pt 2.86330867 1.66499654 12.60728917 +Pt 5.66853574 1.61929778 12.67935712 +Pt 1.44394384 4.11154405 12.6099536 +Pt 4.25782482 4.09924263 12.67975089 +Pt 7.03024686 4.09371126 12.66625271 +Pt 2.82771542 6.54967636 12.60029072 +Pt 5.68249551 6.52020255 12.60241854 +Pt 8.53031191 6.56617154 12.63226896 +Pt 0.03161744 0.07390956 14.81172542 +Pt 2.85650979 0.03177216 14.89348525 +Pt 5.709059 -0.09140546 15.2123206 +Pt 1.41878186 2.43589058 14.9052492 +Pt 4.2146888 2.3848567 15.07855912 +Pt 7.1290026 2.41130832 15.11185648 +Pt 2.78252938 4.89267842 15.01797912 +Pt 5.6259258 5.04776551 15.21565689 +Pt 8.47759242 4.89587091 14.864222 +C 5.56359571 3.70250048 17.58148742 +C 5.32953848 5.14355951 17.1803482 +C 5.65258722 3.15174762 16.16739472 +H 4.78240504 3.23979969 18.19833373 +H 6.51839668 3.60738281 18.11835494 +H 5.62594015 5.98397389 17.81079332 +H 3.89627871 5.34858448 17.24681971 +C 0.90789691 6.70429923 18.20149942 +C 2.05834909 6.67411047 17.19822007 +C 2.68076478 5.34091197 16.98806966 +H 0.15659232 5.94427291 17.97204628 +H 1.29519038 6.50979305 19.21114818 +H 0.41318278 7.67810857 18.20735197 +H 2.79706236 7.45330668 17.41042792 +H 2.28547142 4.51246682 17.58710971 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 225, +label = "O=CC[Pt] + C=[Pt] <=> C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56002e-09,'m^2/(molecule*s)'), n=0.207465, Ea=(77.1409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00846, dn = +|- 0.0010859, dEa = +|- 0.00683896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04139325 1.66107943 12.56436827 +Pt 2.79474205 1.66443886 12.57239472 +Pt 5.61774653 1.66779865 12.57492631 +Pt 1.40092128 4.12871225 12.62426335 +Pt 4.20000993 4.15456308 12.70487263 +Pt 7.00653066 4.11974972 12.61347699 +Pt 2.78364341 6.54848407 12.63905132 +Pt 5.61247912 6.54114286 12.64211305 +Pt 8.4486906 6.56601673 12.57934673 +Pt -0.08333877 0.08627776 14.89701665 +Pt 2.74926751 0.07183386 14.89742371 +Pt 5.56155299 0.08131884 14.90068835 +Pt 1.31809237 2.48450667 14.88907203 +Pt 4.16592404 2.48561388 14.90637052 +Pt 7.00166334 2.48956829 14.91206955 +Pt 2.7629287 4.94256002 15.13660849 +Pt 5.62868758 4.95149758 15.17742069 +Pt 8.39769894 4.95225743 14.87226042 +O 5.15371487 3.06158723 18.44171463 +C 5.85707098 5.07609894 17.27721586 +C 4.92156236 4.11628505 17.90107837 +H 5.5800852 6.10250447 17.53033565 +H 6.88628983 4.85241809 17.55879665 +H 3.81761331 4.47045103 17.81119621 +C 10.91828775 5.09905353 17.01031061 +H 10.32507247 4.35262851 17.54082137 +H 11.05677673 6.04563002 17.53490256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 226, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.40986e-14,'m^2/(molecule*s)'), n=1.67287, Ea=(89.5738,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01975, dn = +|- 0.00252004, dEa = +|- 0.0158711 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04453227 1.64133654 12.65256966 +Pt 2.8657203 1.67291564 12.5748717 +Pt 5.70741038 1.67498455 12.57624604 +Pt 1.44593393 4.11839163 12.56897402 +Pt 4.30445279 4.13684599 12.62009154 +Pt 7.08931955 4.15463199 12.65389452 +Pt 2.89013172 6.58463412 12.61911211 +Pt 5.68670794 6.56093684 12.6935201 +Pt 8.53303883 6.56778877 12.57116606 +Pt 0.08198614 0.1641814 15.08002117 +Pt 2.95179188 0.09120976 14.88653201 +Pt 5.7360222 0.08977017 14.88824878 +Pt 1.54397025 2.57967955 14.93508497 +Pt 4.33741342 2.52040254 14.89544756 +Pt 7.17935501 2.5618144 14.90816447 +Pt 2.9172843 4.98047865 14.8872389 +Pt 5.7901017 4.93146902 15.19097897 +Pt 8.62767683 5.00150453 14.94066931 +C 4.98339648 4.06628772 18.07604051 +C 5.75703393 5.02889215 17.20681461 +H 5.42765964 3.06162364 18.04159167 +H 3.93530682 3.97353994 17.78442623 +H 5.03053045 4.39831535 19.1228556 +H 6.76255474 5.21928673 17.60127744 +H 5.12777258 6.20360331 17.22863151 +N 0.27422439 0.0185707 17.14770931 +C -0.86995868 0.12508441 18.07300592 +H -1.61933915 -0.6236737 17.81730206 +H -0.5252594 -0.03416397 19.10132194 +H -1.32700567 1.11730566 18.00477775 +H 0.99861315 0.68332326 17.42950762 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 227, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.12913e-11,'m^2/(molecule*s)'), n=0.987326, Ea=(105.515,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00792, dn = +|- 0.00101603, dEa = +|- 0.00639892 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00396594 1.61562123 12.63647764 +Pt 2.82338461 1.64240958 12.56869522 +Pt 5.66499903 1.649836 12.57007964 +Pt 1.44332953 4.08906293 12.59792957 +Pt 4.25038317 4.11973971 12.6611948 +Pt 7.02313847 4.11050881 12.66788369 +Pt 2.84175368 6.54496369 12.61988899 +Pt 5.64917596 6.52252913 12.66693559 +Pt 8.49124233 6.54265238 12.56258391 +Pt 0.04730074 0.02263324 15.06151166 +Pt 2.88745169 0.04727793 14.8833918 +Pt 5.66322641 0.03671636 14.87831728 +Pt 1.43044898 2.45413255 14.95416614 +Pt 4.25618698 2.44722275 14.86531734 +Pt 7.10727653 2.42817441 14.94392993 +Pt 2.75988038 4.8995583 15.04142245 +Pt 5.74148532 4.91437415 15.2536052 +Pt 8.53183562 4.89710171 14.85324468 +C 7.03431337 5.35233208 18.09294563 +C 5.35106011 3.53843982 17.89500031 +C 5.90322271 4.65537484 17.36608477 +H 6.71609233 5.6281033 19.10434116 +H 7.37812376 6.2539952 17.58535127 +H 7.88103077 4.66828265 18.17844829 +H 5.7567096 3.12056976 18.81466769 +H 4.47653196 3.04855625 17.4857954 +C 2.50513542 5.51279577 18.00328459 +C 3.25784102 5.50831671 16.89164265 +C 4.61389029 5.99844986 16.73607349 +H 2.93966492 5.82347189 18.95182101 +H 1.47701741 5.18549405 18.0121487 +H 5.01174151 6.7156079 17.45677217 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 228, +label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.87866e-10,'m^2/(molecule*s)'), n=0.280695, Ea=(24.0129,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02225, dn = +|- 0.0028355, dEa = +|- 0.0178579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *2 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *1 X u0 p0 c0 {6,vdW} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02909493 1.64026093 12.68623081 +Pt 2.82438691 1.65482644 12.57983047 +Pt 5.67268738 1.67314123 12.64679635 +Pt 1.40770912 4.10297641 12.57022332 +Pt 4.23872043 4.10691291 12.58949792 +Pt 7.07120193 4.07867555 12.62247335 +Pt 2.83535002 6.57195453 12.63098688 +Pt 5.63759141 6.57315413 12.62567515 +Pt 8.48480006 6.56438397 12.56249215 +Pt 0.00393317 -0.00476104 15.08802186 +Pt 2.83541005 0.04931278 14.92564056 +Pt 5.61231283 0.03102508 14.90061338 +Pt 1.42058396 2.50417098 14.90340157 +Pt 4.20454635 2.49774307 14.93554342 +Pt 7.04775646 2.51979193 15.11693816 +Pt 2.79855574 4.92557811 14.90752892 +Pt 5.64992882 4.9448921 14.90402472 +Pt 8.4881391 4.97200431 14.88157036 +O 8.34739093 4.20454106 18.37250075 +C 7.03117058 2.37229194 17.26518546 +C 7.69704731 3.39977796 17.85031312 +H 6.01063431 2.26577232 17.63944919 +H 7.66021666 1.36391142 17.40740238 +N -0.07065278 -0.01670435 17.14661577 +H -0.5664829 -0.85562769 17.45119386 +H 0.87959221 -0.09317069 17.5121712 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 229, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46211e-14,'m^2/(molecule*s)'), n=1.64411, Ea=(98.0908,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02025, dn = +|- 0.00258296, dEa = +|- 0.0162674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00537504 1.63691909 12.56972387 +Pt 2.86084129 1.61728522 12.6060978 +Pt 5.69587934 1.6330141 12.65760901 +Pt 1.41166032 4.05244347 12.6023681 +Pt 4.28608222 4.07495091 12.66116498 +Pt 7.05118679 4.05178147 12.72640028 +Pt 2.8236706 6.5175154 12.58565897 +Pt 5.67777442 6.48908196 12.62626208 +Pt 8.45505776 6.5412955 12.65156814 +Pt -0.04201233 -0.02153955 14.85316737 +Pt 2.89013614 -0.01777753 15.0940467 +Pt 5.66405076 -0.04192454 14.9393758 +Pt 1.44893196 2.43703777 14.96699794 +Pt 4.29821484 2.42990478 14.95721705 +Pt 7.10906817 2.41945025 15.19319056 +Pt 2.82836123 4.86976365 14.89663169 +Pt 5.68659642 4.89604315 15.23182601 +Pt 8.53181867 4.88960098 14.94019757 +C 4.59489324 4.91034993 18.11278778 +C 5.73614642 5.20822536 17.18068785 +H 4.47290649 3.81873742 18.15994127 +H 3.64514575 5.32188835 17.76486506 +H 4.80766397 5.27318765 19.1246091 +H 6.73089989 5.05347732 17.61161066 +H 5.86249448 6.62068235 17.22670557 +C -0.46848302 1.81362821 17.0220626 +C 0.6865272 1.10606202 16.41121929 +C 1.90132872 0.43756206 16.85367961 +H -1.16708153 1.16390839 17.55629185 +H -0.21190562 2.70541228 17.60039578 +H 2.49232972 0.8526301 17.67759553 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 230, +label = "O=CC[Pt] + C=C[Pt] <=> O=CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.02004e-14,'m^2/(molecule*s)'), n=1.69692, Ea=(86.048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02126, dn = +|- 0.00271041, dEa = +|- 0.0170701 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02090282 1.63712798 12.60652866 +Pt 2.8337714 1.6133735 12.61399471 +Pt 5.68377709 1.61254078 12.57780963 +Pt 1.42009819 4.02288566 12.64754645 +Pt 4.28419347 4.0883813 12.63966595 +Pt 7.06035306 4.07971061 12.67354326 +Pt 2.81968511 6.49698482 12.55804838 +Pt 5.68007715 6.50472316 12.64470327 +Pt 8.47234352 6.51528961 12.64075348 +Pt -0.06581688 -0.02591435 14.83022762 +Pt 2.87020518 -0.02182857 15.03664132 +Pt 5.68244687 -0.04806072 14.90731299 +Pt 1.43265692 2.36638843 15.18575654 +Pt 4.29417182 2.4298825 14.86933416 +Pt 7.09000068 2.40970678 14.95066615 +Pt 2.82323497 4.84865963 14.92227159 +Pt 5.69058677 4.93483881 15.19278776 +Pt 8.54494292 4.83010296 14.95405582 +O 4.29796764 4.13919644 18.63241616 +C 5.74838116 5.25307144 17.15447564 +C 4.45972166 5.10182191 17.89571064 +H 6.61304884 4.82091354 17.66673083 +H 6.07323617 6.57980125 17.23153877 +H 3.67004675 5.85588139 17.72320669 +C 1.6866965 1.55210893 17.1351001 +C 2.50738426 0.32532941 16.97073519 +H 2.20728248 2.30977416 17.72974865 +H 0.67085325 1.39492274 17.50323025 +H 3.37602566 0.19161038 17.62199126 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 231, +label = "[Pt]NN=O + O=C=C[Pt] <=> O=C=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.97359e-13,'m^2/(molecule*s)'), n=1.53623, Ea=(93.9274,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01745, dn = +|- 0.00222853, dEa = +|- 0.0140352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01806056 1.65188594 12.58529391 +Pt 2.84403869 1.68518533 12.5962937 +Pt 5.64582841 1.62020557 12.59213288 +Pt 1.38310406 4.13019828 12.70515062 +Pt 4.24652744 4.10511031 12.6419245 +Pt 7.0866813 4.08621575 12.60418783 +Pt 2.82033818 6.55544984 12.62904489 +Pt 5.66246 6.52188415 12.57658668 +Pt 8.5158607 6.52713434 12.66680744 +Pt 0.04013677 0.03495985 14.92690715 +Pt 2.83460228 0.08264668 14.87083905 +Pt 5.68497122 -0.08535325 15.09427827 +Pt 1.46442142 2.44660563 14.9663557 +Pt 4.25159414 2.46803557 15.06019111 +Pt 7.12698008 2.3708223 14.88182752 +Pt 2.87846336 4.9137693 14.98362102 +Pt 5.67435366 5.04690286 14.92907622 +Pt 8.53283095 4.87057992 15.11321385 +O 8.27260196 5.14970447 18.07091304 +N 6.34062709 4.67696176 16.98526478 +N 7.7503727 4.8824033 16.99719704 +H 5.94890625 5.12008083 17.8255841 +O 5.81078918 0.2979092 18.03022886 +C 5.75076769 2.16445458 16.38983303 +C 5.76262584 0.83639258 16.96573099 +H 6.09347203 3.49415621 16.97287569 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 232, +label = "CC(O)[Pt] + C=C=[Pt] <=> CC(O)=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70794e-14,'m^2/(molecule*s)'), n=1.6786, Ea=(111.57,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01493, dn = +|- 0.0019091, dEa = +|- 0.0120235 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01154817 1.64856213 12.62432535 +Pt 2.83159082 1.63735578 12.61912248 +Pt 5.68853463 1.66255475 12.66033629 +Pt 1.41613512 4.07755787 12.62885614 +Pt 4.24601761 4.09595175 12.58860006 +Pt 7.07770087 4.06753571 12.65947883 +Pt 2.84526937 6.55305416 12.62724552 +Pt 5.66716193 6.54515339 12.61942284 +Pt 8.45815845 6.56891126 12.62746956 +Pt -0.05311363 0.00146056 14.99677689 +Pt 2.89627837 -0.03456028 15.10343714 +Pt 5.6464596 -0.00330655 14.92830986 +Pt 1.40387911 2.50730056 14.99928725 +Pt 4.22926931 2.48423325 14.92357135 +Pt 7.01831534 2.48623541 15.19576793 +Pt 2.82990624 4.91825931 14.94440277 +Pt 5.63676589 4.91281745 14.9285705 +Pt 8.51257776 4.9336998 14.94347251 +O 7.76840876 3.51191558 17.84258804 +C 6.52993859 1.53155425 18.12095144 +C 7.39752662 2.36817532 17.20849564 +H 5.53611324 1.99069484 18.17120099 +H 6.95597617 1.52375886 19.12916579 +H 6.42526647 0.51235199 17.75061079 +H 8.52836232 1.63097987 17.04776523 +H 8.21757332 4.11014236 17.1998404 +C 2.12587789 0.4031838 17.06065709 +C 1.03571294 1.03927924 16.33950769 +H 2.80662954 1.05996648 17.6038209 +H 1.8944653 -0.51994101 17.59302481 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 233, +label = "CC(O)[Pt] + C=CC#[Pt] <=> CC(O)=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22988e-20,'m^2/(molecule*s)'), n=2.6523, Ea=(136.29,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01947, dn = +|- 0.00248424, dEa = +|- 0.0156457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01239648 1.67005387 12.62696298 +Pt 2.82161971 1.63455529 12.6313018 +Pt 5.68611182 1.67429516 12.63103062 +Pt 1.42725027 4.06151363 12.63570597 +Pt 4.24542404 4.11447182 12.56691788 +Pt 7.07654189 4.08401461 12.64062836 +Pt 2.85560143 6.55416787 12.59979661 +Pt 5.67894325 6.58384516 12.65638147 +Pt 8.44810111 6.57086802 12.62469969 +Pt -0.1128733 0.06044281 14.96564145 +Pt 2.9446637 -0.06304706 15.21395025 +Pt 5.65891988 0.00455387 14.86325188 +Pt 1.42173731 2.50727511 15.05338694 +Pt 4.22595649 2.51654581 14.86408081 +Pt 6.98499879 2.52719442 15.1792661 +Pt 2.82832015 4.94037649 14.93961957 +Pt 5.62222037 4.93154653 14.88247806 +Pt 8.53644825 4.91038055 14.92104128 +O 7.74740741 3.6114932 17.80971032 +C 6.48231793 1.66248261 18.16015314 +C 7.35377826 2.45060223 17.20998248 +H 5.53194018 2.18813612 18.29057132 +H 6.97280549 1.60457339 19.13785056 +H 6.29555657 0.65955706 17.77947162 +H 8.41930088 1.69941536 17.05938479 +H 8.22286444 4.16472509 17.14265827 +C 10.30961191 0.20569924 17.13572124 +C 11.67511404 0.49673302 17.34810066 +C 9.42569849 1.0555113 16.35497724 +H 9.88342653 -0.70035284 17.56104718 +H 12.2724559 -0.20350558 17.92109924 +H 12.01118251 1.52563943 17.33680282 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 234, +label = "O=CC[Pt] + C=C=[Pt] <=> O=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.1736e-14,'m^2/(molecule*s)'), n=1.8108, Ea=(155.048,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03362, dn = +|- 0.00426059, dEa = +|- 0.0268331 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01149844 1.61385973 12.61638452 +Pt 2.82170831 1.611131 12.61605868 +Pt 5.66866907 1.61010388 12.57813395 +Pt 1.41676302 4.03380257 12.62404799 +Pt 4.27630153 4.07702345 12.6373015 +Pt 7.05867762 4.07965942 12.65008461 +Pt 2.85417139 6.53069864 12.62645466 +Pt 5.66813466 6.5016006 12.64356562 +Pt 8.47883624 6.53120023 12.63317055 +Pt -0.01303773 -0.04612339 15.0311081 +Pt 2.86045264 -0.05241861 15.04203868 +Pt 5.66941398 -0.03987113 14.94066115 +Pt 1.41518284 2.50020387 15.09785608 +Pt 4.25749992 2.38570276 14.88298976 +Pt 7.07353328 2.39005986 14.90478593 +Pt 2.80943778 4.86879289 14.9085342 +Pt 5.66424544 4.84393051 15.14242287 +Pt 8.51816863 4.87361074 14.93294302 +O 4.58472975 3.9766323 18.80774868 +C 5.68289473 5.1269093 17.09117998 +C 4.48969898 4.80421951 17.90998688 +H 6.64161673 4.98770615 17.59845635 +H 5.6482137 6.6703344 17.11391179 +H 3.53543202 5.3071027 17.66475181 +C 1.42398463 1.66993084 17.06316437 +C 1.423156 0.35506274 16.42521301 +H 0.5145276 1.95027977 17.59681394 +H 2.33375736 1.95649298 17.59445036 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 235, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5978e-06,'m^2/(molecule*s)'), n=-0.536717, Ea=(113.957,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02405, dn = +|- 0.00306178, dEa = +|- 0.019283 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00224009 1.65033482 12.64943078 +Pt 2.86125968 1.66060772 12.64705962 +Pt 5.66519588 1.6387234 12.61907219 +Pt 1.42196503 4.0886242 12.56753626 +Pt 4.2723898 4.08317475 12.6403268 +Pt 7.06489231 4.09569388 12.63035597 +Pt 2.85374452 6.55266767 12.60277148 +Pt 5.64746115 6.54680853 12.67254266 +Pt 8.50019225 6.55954031 12.59615071 +Pt 0.0426252 0.00585794 15.13028754 +Pt 2.84568082 0.02480093 14.95770007 +Pt 5.65456566 -0.07554836 14.98436337 +Pt 1.46076489 2.47952424 14.94191217 +Pt 4.22345875 2.4237509 15.11172405 +Pt 7.09263547 2.48898572 15.03734102 +Pt 2.82597152 4.86137166 14.87744753 +Pt 5.68294808 5.03828765 15.0869729 +Pt 8.5257652 4.90083348 14.88326142 +C 5.33801996 4.9531469 18.19410307 +C 5.48708131 4.34050111 17.01063809 +C 5.52840418 3.03036792 16.51994146 +H 5.28851095 6.02998364 18.28523638 +H 5.24465098 4.35834444 19.09839429 +O 6.81681242 0.9653487 17.45407407 +C 7.04323626 0.72281263 16.21114333 +H 6.11826682 1.88435411 17.34796908 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 236, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02034e-06,'m^2/(molecule*s)'), n=0.331506, Ea=(119.728,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03086, dn = +|- 0.00391598, dEa = +|- 0.0246627 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02731398 1.66940829 12.6574508 +Pt 2.83107177 1.65774059 12.56724631 +Pt 5.7030248 1.60593385 12.66569386 +Pt 1.46585119 4.11620831 12.62643952 +Pt 4.2570079 4.1251785 12.57333698 +Pt 7.10704786 4.06921427 12.63558157 +Pt 2.81109304 6.5449844 12.74931369 +Pt 5.65313347 6.57187531 12.56908056 +Pt 8.52353832 6.56736692 12.6200733 +Pt 0.0610504 0.08247294 14.95377678 +Pt 2.84470333 0.05384508 14.87159049 +Pt 5.75385864 -0.04173 15.21287994 +Pt 1.4331482 2.47278593 14.93454408 +Pt 4.2823417 2.4178824 14.85692193 +Pt 7.12390443 2.5600201 15.21053322 +Pt 2.94879716 4.84978353 15.23228082 +Pt 5.7644434 5.02033832 14.92167341 +Pt 8.60456452 4.93965377 14.87879727 +C 5.18759019 3.59942444 17.4094506 +C 6.60182063 3.06589035 17.05342333 +C 4.53936048 3.96652114 16.09305402 +H 4.5749571 2.84819211 17.93040763 +H 5.26681242 4.47267102 18.07180081 +H 7.39853247 3.52752407 17.64743907 +N 6.18881963 0.51673754 17.94339502 +N 5.58122273 -0.24099104 17.15002183 +H 6.0681891 0.33389861 18.9424053 +H 6.57650373 1.5173901 17.61199827 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 237, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.37199e-08,'m^2/(molecule*s)'), n=0.564392, Ea=(161.897,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01471, dn = +|- 0.00188156, dEa = +|- 0.01185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00259152 1.66636151 12.62621867 +Pt 2.84303328 1.73400606 12.6128954 +Pt 5.62820385 1.63656533 12.60821515 +Pt 1.34266634 4.14730966 12.65425303 +Pt 4.25635172 4.12338027 12.65146632 +Pt 7.04759187 4.1531 12.58758083 +Pt 2.82665848 6.57132089 12.59718873 +Pt 5.59651357 6.58371251 12.67446185 +Pt 8.48262435 6.58178088 12.67182854 +Pt -0.02852555 0.1286118 15.19949072 +Pt 2.79126229 0.15472303 14.8586482 +Pt 5.58853853 -0.15740526 14.98432945 +Pt 1.44421608 2.49016891 14.97688495 +Pt 4.27995035 2.45566733 15.18571448 +Pt 7.08209782 2.48932556 14.82383182 +Pt 2.79896868 4.83771344 14.85894042 +Pt 5.58102074 5.14796401 15.05265268 +Pt 8.44325792 4.83671723 15.13948804 +C 6.0547908 4.21822142 17.00434001 +C 7.12727754 5.09603237 16.63703912 +C 5.86987566 2.94599218 16.34159788 +H 5.42722986 4.47548388 17.85900451 +H 7.28551529 5.9532974 17.29110778 +N 6.92764096 0.04846974 16.44652537 +C 6.6766335 0.71225571 17.61839149 +H 7.55940856 0.95237528 18.21838441 +H 5.85532744 0.28019202 18.19973911 +H 6.18743921 1.82695188 17.26333346 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 238, +label = "O=CC[Pt] + N=[Pt] <=> O=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.89861e-14,'m^2/(molecule*s)'), n=1.75419, Ea=(157.047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02839, dn = +|- 0.00360639, dEa = +|- 0.0227129 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00667061 1.62167513 12.59128998 +Pt 2.82230074 1.61961911 12.5919001 +Pt 5.65713056 1.62569755 12.59096119 +Pt 1.40810286 4.11861753 12.55713197 +Pt 4.25129016 4.08884137 12.61956199 +Pt 7.05692226 4.08601956 12.62378125 +Pt 2.85130038 6.56974943 12.67382475 +Pt 5.65591741 6.50313075 12.65473603 +Pt 8.45672458 6.56593755 12.67267233 +Pt -0.04407782 -0.03196662 15.04420997 +Pt 2.8502115 -0.03133242 15.05260201 +Pt 5.64098054 -0.02899572 14.96510668 +Pt 1.39852272 2.51396061 14.8477774 +Pt 4.21980585 2.40417204 14.90593214 +Pt 7.06892668 2.39947284 14.92058123 +Pt 2.78889361 4.87792768 14.92980965 +Pt 5.64772106 4.76639083 15.07324121 +Pt 8.4852611 4.86580446 14.93640122 +O 4.57337197 3.98623319 18.99075805 +C 5.64948353 4.91257617 17.10033923 +C 4.47369945 4.4983462 17.88257678 +H 6.5915623 4.62216561 17.5742403 +H 5.62552889 6.28324816 17.06055367 +H 3.47093443 4.71768642 17.44512509 +N 5.64943724 7.44646422 16.50615956 +H 5.64994223 8.26657493 17.12568428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 239, +label = "O=CC[Pt] + OO[Pt] <=> O=CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.49601e-19,'m^2/(molecule*s)'), n=2.69906, Ea=(76.908,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02742, dn = +|- 0.00348461, dEa = +|- 0.021946 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00551194 1.67763834 12.57339185 +Pt 2.83466311 1.66355069 12.63328915 +Pt 5.65774911 1.68644451 12.58533137 +Pt 1.42849843 4.12423517 12.56875598 +Pt 4.26854483 4.15589954 12.64558803 +Pt 7.06603419 4.14343381 12.60890622 +Pt 2.83050957 6.58073077 12.57708192 +Pt 5.67389688 6.56845854 12.67418186 +Pt 8.48450422 6.59618514 12.60203137 +Pt -0.04472656 0.13443961 14.90343643 +Pt 2.83137472 0.17547453 15.00415683 +Pt 5.65966857 0.12920248 14.91355435 +Pt 1.38122518 2.59499062 14.93297321 +Pt 4.22637002 2.58888398 14.9363823 +Pt 7.07572091 2.54898724 14.89477423 +Pt 2.77179081 5.0340505 14.93585363 +Pt 5.60357595 4.98454896 15.11269602 +Pt 8.49885958 5.00718667 14.86778733 +O 4.53982887 4.22205658 18.99474713 +C 5.77119654 4.9153677 17.10720553 +C 4.57729832 4.89877695 17.96984526 +H 6.55383262 4.24436661 17.47956103 +H 6.40770836 6.24395499 17.2877781 +H 3.7139982 5.52872619 17.67347092 +O 3.78771895 0.06556353 18.03847044 +O 2.59415613 -0.06012486 17.18270136 +H 3.52195417 0.82735844 18.58858289 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 240, +label = "[Pt]CCC#[Pt] + C=C(C)[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.0008e-15,'m^2/(molecule*s)'), n=1.59121, Ea=(122.559,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02989, dn = +|- 0.00379395, dEa = +|- 0.0238942 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01037229 1.63251032 12.66553365 +Pt 2.86180902 1.63063507 12.62625963 +Pt 5.68488353 1.64726665 12.67104666 +Pt 1.4046174 4.11630952 12.55229874 +Pt 4.24479609 4.06540761 12.59911922 +Pt 7.09654331 4.04517277 12.64571961 +Pt 2.83199952 6.58016971 12.65162747 +Pt 5.66570251 6.56032313 12.59832742 +Pt 8.46918818 6.58355612 12.66801163 +Pt 0.01787962 -0.07437583 15.0836114 +Pt 2.74356259 0.02821739 15.19356498 +Pt 5.64227272 -0.03881995 15.08923256 +Pt 1.49218319 2.52085372 14.82266852 +Pt 4.24954145 2.49407897 15.09766438 +Pt 7.26557759 2.49283529 15.24346766 +Pt 2.83240541 4.90694459 14.87820827 +Pt 5.69101217 4.91088044 14.8430954 +Pt 8.51415054 4.9599145 14.91622101 +C 6.09096453 1.78169613 17.60022388 +C 7.46468646 2.27736454 17.20178466 +C 5.57367942 1.56743232 16.19051313 +H 6.05891267 0.88647595 18.23282524 +H 5.53597129 2.57780517 18.11738935 +H 8.05710236 2.93077105 17.84454287 +H 8.3508236 1.10346297 17.26663022 +C -0.09123094 -0.9869263 18.0368578 +C 1.94864414 0.28341296 17.14325259 +C 0.47561449 0.03911639 17.07235811 +H 0.41870452 -1.94408714 17.87566577 +H -1.15849326 -1.15870972 17.89682547 +H 0.09556593 -0.67530416 19.07315677 +H 2.46732173 -0.44678014 17.77338089 +H 2.21885276 1.30387767 17.42566527 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 241, +label = "O=CC[Pt] + [Pt]N=C <=> 1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.51013e-16,'m^2/(molecule*s)'), n=2.64927, Ea=(80.6504,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03063, dn = +|- 0.0038866, dEa = +|- 0.0244777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,D} {12,S} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,D} {11,S} {12,vdW} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00226986 1.6327265 12.63236438 +Pt 2.82123567 1.66419825 12.57460177 +Pt 5.64882357 1.66377672 12.57854268 +Pt 1.41394733 4.1232566 12.56871446 +Pt 4.25197776 4.1343692 12.64242562 +Pt 7.05079428 4.13663649 12.59961938 +Pt 2.8396551 6.58172586 12.64855463 +Pt 5.62782007 6.55223851 12.69231918 +Pt 8.48219018 6.57035812 12.56982879 +Pt -0.02250265 0.13979082 15.10238759 +Pt 2.82956969 0.07237707 14.89680729 +Pt 5.6115878 0.06954624 14.91324285 +Pt 1.4115882 2.55838502 14.91374025 +Pt 4.20461485 2.4957033 14.9109241 +Pt 7.05147508 2.53885833 14.86696427 +Pt 2.7850828 4.95660403 14.92919474 +Pt 5.63268153 4.91895909 15.14761358 +Pt 8.48592752 4.9811217 14.893678 +O 3.69343892 4.1419673 18.34847024 +C 5.80576043 4.68896008 17.23468096 +C 4.45090494 4.89513202 17.79524326 +H 6.47918551 5.48909155 17.54828164 +H 6.18783003 3.69533696 17.4889378 +H 4.15239342 6.2042863 17.56456828 +N -0.01350719 0.05583583 17.10697369 +C 0.27883861 0.92525236 17.99292021 +H 0.49196435 1.96122089 17.72819877 +H 0.32423691 0.63248878 19.04246495 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 242, +label = "[Pt]CCC#[Pt] + C=[Pt] <=> C#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.87305e-08,'m^2/(molecule*s)'), n=0.453434, Ea=(117.237,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01371, dn = +|- 0.0017546, dEa = +|- 0.0110504 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 *4 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 C u0 p0 c0 {12,S} {13,T} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01141481 1.65333652 12.65974276 +Pt 2.90152465 1.6584727 12.58214558 +Pt 5.73381007 1.6276931 12.6841717 +Pt 1.46882375 4.10335708 12.59606694 +Pt 4.27754446 4.10281729 12.62172025 +Pt 7.14029962 4.06705193 12.64124292 +Pt 2.84158285 6.56575526 12.7110512 +Pt 5.69018754 6.5547031 12.55314442 +Pt 8.56518038 6.54608505 12.61956252 +Pt 0.17190428 -0.00757231 14.95066292 +Pt 2.89118567 -0.00401636 14.85642986 +Pt 5.79597701 -0.05257849 15.36620197 +Pt 1.53188193 2.41013586 14.87716993 +Pt 4.31279878 2.47241593 14.97247961 +Pt 7.27232731 2.47330747 15.30090917 +Pt 3.00410509 4.8644928 15.07695309 +Pt 5.76887497 4.94595025 14.86529251 +Pt 8.56338167 4.86757052 14.96435898 +C 5.9655091 2.37124031 17.70765955 +C 7.43530901 2.66517379 17.40239794 +C 5.57209189 1.84562399 16.33115308 +H 5.80414969 1.65767881 18.52279525 +H 5.39927997 3.28139349 17.92204513 +H 7.77127201 3.6651897 17.66497035 +H 8.12539811 1.89680684 17.74562285 +C 9.99638811 5.43538319 16.19994344 +H 9.95000058 5.29505418 17.28262075 +H 9.42153549 7.82355816 16.77023932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 243, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.28272e-13,'m^2/(molecule*s)'), n=1.6896, Ea=(148.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02256, dn = +|- 0.00287434, dEa = +|- 0.0181025 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01033133 1.6199848 12.64051146 +Pt 2.82819717 1.62705883 12.56325417 +Pt 5.68654411 1.63663473 12.60230986 +Pt 1.40181387 4.09105976 12.60311644 +Pt 4.27535526 4.09818496 12.59308526 +Pt 7.09251489 4.14375043 12.71644545 +Pt 2.8364192 6.56204609 12.58955236 +Pt 5.65209704 6.52278473 12.69251102 +Pt 8.4912842 6.54413761 12.63157359 +Pt -0.00276311 0.09017007 15.09057015 +Pt 2.83232335 0.0498026 14.9333786 +Pt 5.63568886 0.14744652 14.98375482 +Pt 1.45802299 2.45449225 14.91679984 +Pt 4.2715795 2.47877881 14.85367097 +Pt 7.13610998 2.51201488 14.97535913 +Pt 2.94665543 4.87057652 14.85421218 +Pt 5.7900743 4.89033353 15.23972468 +Pt 8.53907838 4.90547372 15.13626033 +C 6.07266745 6.0392184 18.32548826 +C 5.29820597 3.69613096 17.92562346 +C 5.3883232 4.98277984 17.4788673 +H 6.89659446 5.60599941 18.89847347 +H 5.34924569 6.4468512 19.0402362 +H 6.44581239 6.87921455 17.73731513 +H 5.82565174 3.37323441 18.82304033 +H 4.67770472 2.95311971 17.43667906 +C 0.8349475 5.4119886 17.05756553 +C 1.88901418 6.21942438 16.47317005 +C 3.27958779 6.26131223 16.40490456 +H 1.15927801 4.52516895 17.60455772 +H 0.0673867 5.98080638 17.56764828 +H 4.28948616 5.51438791 17.0995022 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 244, +label = "C=CC[Pt] + C=C=[Pt] <=> C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3153e-14,'m^2/(molecule*s)'), n=1.75062, Ea=(156.371,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02171, dn = +|- 0.00276769, dEa = +|- 0.0174308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03622555 1.64159207 12.62866298 +Pt 2.80429397 1.63042102 12.61574107 +Pt 5.6598395 1.6541417 12.6470002 +Pt 1.39189343 4.0697845 12.63206697 +Pt 4.22262939 4.09194076 12.58556546 +Pt 7.0522386 4.0601896 12.65674904 +Pt 2.82716804 6.54599027 12.62664002 +Pt 5.64470684 6.54289058 12.61734604 +Pt 8.43481615 6.55387831 12.62590082 +Pt -0.07434568 -0.01286179 15.01054465 +Pt 2.86462996 -0.03717541 15.10310358 +Pt 5.61201248 -0.02526931 14.90513769 +Pt 1.36253794 2.48721183 15.01181088 +Pt 4.18935917 2.47546465 14.90596933 +Pt 7.00066185 2.46703672 15.15342914 +Pt 2.78766639 4.90205188 14.94520336 +Pt 5.59939201 4.90908726 14.9242197 +Pt 8.46019177 4.91876449 14.9444872 +C 6.43849345 1.58065387 18.00700078 +C 7.29529437 2.34901838 17.12482953 +C 6.04785925 2.03312317 19.21818998 +H 6.07929074 0.61700264 17.65424727 +H 7.73969228 3.24690726 17.56285078 +H 8.52998034 1.57037332 17.07113521 +H 5.38023615 1.45248686 19.84385042 +H 6.36553526 2.99834628 19.59763398 +C 2.11461367 0.40419044 17.05651693 +C 0.98415314 1.04038328 16.38445887 +H 2.80214289 1.06579271 17.58798783 +H 1.90201477 -0.51939518 17.59781661 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 245, +label = "CC(O)[Pt] + vacantX <=> O[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.01454e-13,'m^2/(molecule*s)'), n=1.62328, Ea=(131.595,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08196, dn = +|- 0.0101487, dEa = +|- 0.0639165 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *4 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.09998786 1.68809799 12.62199376 +Pt 2.75815164 1.67485086 12.57555531 +Pt 5.59671314 1.69700628 12.65380983 +Pt 1.34459031 4.09301787 12.65895107 +Pt 4.1669262 4.13099949 12.60295513 +Pt 6.98812781 4.1140905 12.64540913 +Pt 2.78374109 6.58942006 12.65373269 +Pt 5.58692245 6.57797686 12.57731363 +Pt 8.44724725 6.56270402 12.55432637 +Pt -0.23682696 0.075938 14.9514376 +Pt 2.6924949 0.07441641 14.8529863 +Pt 5.43763283 0.08979837 14.93524132 +Pt 1.23236095 2.60807405 14.95036856 +Pt 4.02517928 2.5599418 14.94051413 +Pt 6.82276231 2.59023147 15.12743572 +Pt 2.63802484 5.011824 14.9711562 +Pt 5.45113413 5.03592847 14.94553539 +Pt 8.29618646 5.04420125 14.93413295 +O 8.98696673 1.38254764 16.73048202 +C 6.41586118 1.71828393 18.02257927 +C 7.13899299 2.53551249 17.01946801 +H 6.15808172 0.72232249 17.6601368 +H 5.46802118 2.24171173 18.22369294 +H 6.97309155 1.65509497 18.96124058 +H 7.74618978 3.34466105 17.42446138 +H 9.67612305 1.0031686 17.30706706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 246, +label = "O=CC[Pt] + C#[Pt] <=> O=CC=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73206e-13,'m^2/(molecule*s)'), n=1.62078, Ea=(188.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02236, dn = +|- 0.00284866, dEa = +|- 0.0179408 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,T} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 O u0 p2 c0 {7,D} +6 *3 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00674001 1.6267594 12.60239538 +Pt 2.82670841 1.62486677 12.59837624 +Pt 5.66148537 1.63474718 12.59992288 +Pt 1.41088179 4.11632574 12.55562495 +Pt 4.26448558 4.09957619 12.63330621 +Pt 7.05611151 4.09885609 12.642085 +Pt 2.85326323 6.57134809 12.65780021 +Pt 5.66026051 6.51926798 12.66089547 +Pt 8.46733493 6.56976066 12.65937902 +Pt -0.00282402 0.01224843 15.10020658 +Pt 2.83118889 0.00553329 15.0957561 +Pt 5.65470273 0.0025295 14.96850014 +Pt 1.40040598 2.51804649 14.87230222 +Pt 4.22822694 2.42563452 14.91172554 +Pt 7.0718617 2.42541358 14.93832486 +Pt 2.78760784 4.90429932 14.90489603 +Pt 5.65078729 4.8369561 15.11340774 +Pt 8.50665264 4.90366483 14.92433262 +O 4.50433381 3.92835402 18.77964409 +C 5.6703214 5.02545932 17.07235603 +C 4.45528094 4.76628967 17.89199424 +H 6.61841913 4.84300159 17.5862144 +H 5.67238799 6.51072962 17.12876629 +H 3.53507446 5.33000178 17.6492777 +C 1.41952161 0.2146467 16.50875578 +H 1.42848184 0.99603353 17.27847314 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 247, +label = "CC(C)[Pt] + ON[Pt] <=> CC(C)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83519e-15,'m^2/(molecule*s)'), n=2.59383, Ea=(51.9741,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01184, dn = +|- 0.00151639, dEa = +|- 0.00955016 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.09410962 1.68248927 12.62055863 +Pt 2.76440288 1.66995985 12.57427571 +Pt 5.61238101 1.67113234 12.69568413 +Pt 1.33867095 4.13164098 12.57424049 +Pt 4.18394741 4.12225166 12.57246905 +Pt 6.99666943 4.08119559 12.6603612 +Pt 2.75069872 6.58628075 12.6082387 +Pt 5.61020114 6.57309085 12.56704916 +Pt 8.4494316 6.60174191 12.65888672 +Pt -0.14317937 0.08899994 14.88234203 +Pt 2.62542716 0.10059566 14.94846687 +Pt 5.44840719 0.03208854 15.06430662 +Pt 1.27298482 2.54267777 14.88169862 +Pt 4.0710029 2.5457315 14.90313144 +Pt 6.91822537 2.63607526 15.22648951 +Pt 2.68770542 4.96647187 14.89481263 +Pt 5.47721755 5.03555971 14.92185632 +Pt 8.318656 4.98137388 14.91595277 +C 8.18722127 2.44599251 18.0027046 +C 5.86353722 3.4039429 17.99433183 +C 6.87342247 2.54347022 17.2587104 +H 8.00631759 2.13743719 19.04182114 +H 8.66873284 3.43543495 18.04111924 +H 8.88934353 1.74423099 17.5514777 +H 5.85078422 3.14002484 19.06030657 +H 6.15334764 4.46319586 17.929828 +H 4.84966198 3.31475848 17.59802526 +H 6.33110809 1.30413404 17.236535 +O 6.21486473 -0.8688977 17.9021967 +N 5.66358988 0.19526132 17.13888694 +H 4.76785312 0.36230526 17.61039664 +H 6.90801016 -1.23705262 17.31205162 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 248, +label = "CC[Pt] + N=[Pt] <=> CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.95097e-12,'m^2/(molecule*s)'), n=0.756517, Ea=(156.933,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02636, dn = +|- 0.00335277, dEa = +|- 0.0211157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00785045 1.61616979 12.65930703 +Pt 2.80055177 1.64986928 12.57932734 +Pt 5.63512475 1.67251349 12.56643253 +Pt 1.43215253 4.11046432 12.65696002 +Pt 4.22475287 4.13213155 12.65188725 +Pt 7.03565376 4.11710959 12.61448492 +Pt 2.80316397 6.5633121 12.5888443 +Pt 5.61495096 6.5376486 12.67037816 +Pt 8.4493152 6.55426038 12.57119911 +Pt -0.10385481 0.10711652 15.05359969 +Pt 2.74303997 0.06201896 14.92002257 +Pt 5.51313706 0.10319089 14.85274694 +Pt 1.35588527 2.49860312 14.9717315 +Pt 4.15802459 2.51006096 14.88954607 +Pt 7.03868612 2.47935846 14.91907361 +Pt 2.70427514 4.9686773 15.0232113 +Pt 5.78400398 4.85389399 15.09178198 +Pt 8.46610672 4.94842941 14.91592674 +C 6.58762556 5.40675523 18.04230316 +C 5.5706843 4.82133721 17.10399331 +H 6.20005978 5.38703126 19.06981352 +H 6.87015675 6.4310854 17.79056477 +H 7.50301027 4.79608111 18.03697428 +H 5.18646577 3.85637228 17.45363387 +H 4.47366804 5.5718311 17.00608982 +N 3.44895738 6.18483952 16.49574509 +H 2.76406695 6.5636536 17.16159083 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 249, +label = "CC(C)[Pt] + C=C=C=[Pt] <=> CC(C)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.70497e-13,'m^2/(molecule*s)'), n=1.58766, Ea=(181.925,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02092, dn = +|- 0.00266696, dEa = +|- 0.0167965 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0033962 1.59490717 12.67771821 +Pt 2.84971253 1.60495982 12.56849295 +Pt 5.70749222 1.61466148 12.64196246 +Pt 1.4342704 4.06076351 12.5694141 +Pt 4.26561637 4.06043197 12.58350188 +Pt 7.09581647 4.02005803 12.64318928 +Pt 2.87195346 6.52124368 12.63513144 +Pt 5.65005235 6.52276592 12.64500813 +Pt 8.50468758 6.51108304 12.56133094 +Pt 0.05391449 -0.06743986 15.12418303 +Pt 2.8940281 -0.06112309 14.90816581 +Pt 5.66885455 -0.07938655 14.88702076 +Pt 1.47112479 2.40927957 14.87691471 +Pt 4.26712754 2.39136283 14.89326678 +Pt 7.09976739 2.41449501 15.22189109 +Pt 2.86046452 4.82503031 14.90962494 +Pt 5.71244921 4.83268994 14.91184569 +Pt 8.54176685 4.8593868 14.89226264 +C 8.07236806 3.20105074 18.01054841 +C 5.8796245 1.93173503 17.98450948 +C 7.17155138 2.24563054 17.25377818 +H 8.16574834 2.87777477 19.05589493 +H 7.61631429 4.19985622 18.00650267 +H 9.06963676 3.2846507 17.57653856 +H 5.33905278 1.08963162 17.5490192 +H 6.08404557 1.71486028 19.04167299 +H 5.22250228 2.81031801 17.94290828 +H 7.81204021 1.14759399 17.28019535 +C 0.46378065 -1.19846199 19.34461852 +C 0.22220061 -0.59348176 18.19272954 +C -0.0179781 -0.03038849 17.06187248 +H 1.37996756 -1.02124345 19.90174284 +H -0.24908976 -1.89540955 19.77783301 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 250, +label = "C=C(C)[Pt] + CN[Pt] <=> CN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65147e-14,'m^2/(molecule*s)'), n=1.80146, Ea=(111.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0182, dn = +|- 0.00232414, dEa = +|- 0.0146374 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00943527 1.59692978 12.66529252 +Pt 2.80250337 1.67363268 12.55482474 +Pt 5.63847467 1.63807369 12.5720224 +Pt 1.36231863 4.12729984 12.64451752 +Pt 4.24351208 4.12796021 12.630404 +Pt 7.06190529 4.10296337 12.61152548 +Pt 2.8425686 6.56795697 12.67185733 +Pt 5.6383302 6.53916624 12.64421301 +Pt 8.48897287 6.52842792 12.59868585 +Pt -0.0024083 0.00514052 15.19647922 +Pt 2.83968462 0.0912792 14.82276518 +Pt 5.61578839 0.03448475 14.93897467 +Pt 1.38717603 2.52713789 14.92387261 +Pt 4.19429615 2.48154375 14.88652215 +Pt 7.03540733 2.45305164 14.86729948 +Pt 2.75756723 4.93942503 14.95183733 +Pt 5.62838353 4.87488224 15.0586882 +Pt 8.40276376 4.95387405 15.16585289 +C 5.43390143 4.0994227 18.02302895 +C 7.58548027 5.1638388 17.12009423 +C 6.09931665 5.03982727 17.04008147 +H 5.82087837 3.0810464 17.88963014 +H 4.35054477 4.06364458 17.90102072 +H 5.6655591 4.41081794 19.05123886 +H 8.04908514 4.36697163 17.71226421 +H 7.93595812 6.1481298 17.44326067 +N 0.5108967 -0.05205492 17.07323348 +C -0.52084018 -0.15175135 18.09637339 +H -1.10163641 0.77931592 18.09287665 +H -1.22866654 -0.97774309 17.9417487 +H -0.03941461 -0.261826 19.07607504 +H 1.30151218 -1.1578118 17.15812729 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 251, +label = "CCC[Pt] + C=C=C=[Pt] <=> CCC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.9997e-11,'m^2/(molecule*s)'), n=0.613431, Ea=(194.313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01979, dn = +|- 0.00252435, dEa = +|- 0.0158983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {15,S} {16,S} +13 C u0 p0 c0 {12,D} {14,D} +14 *1 C u0 p0 c0 {13,D} {17,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {14,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02332134 1.57544058 12.67320471 +Pt 2.82863659 1.58944022 12.57062848 +Pt 5.6860758 1.59545333 12.64352227 +Pt 1.40724455 4.04238462 12.5751868 +Pt 4.24739587 4.04172264 12.58182233 +Pt 7.08076187 4.00342793 12.65054439 +Pt 2.84667351 6.49968362 12.62940925 +Pt 5.63065223 6.50504458 12.63927603 +Pt 8.48266465 6.487896 12.56700621 +Pt 0.00289335 -0.09781465 15.10859666 +Pt 2.84880798 -0.10090163 14.90595693 +Pt 5.62397248 -0.11584191 14.88770851 +Pt 1.42978901 2.37095667 14.89048309 +Pt 4.22691752 2.353236 14.89883688 +Pt 7.06325122 2.3792758 15.19695414 +Pt 2.81748793 4.78327556 14.8981901 +Pt 5.66885667 4.80323162 14.90496788 +Pt 8.50266073 4.82114598 14.94007444 +C 5.93818961 2.06697025 18.06583886 +C 6.2727482 2.06473419 19.5671032 +C 7.16237828 2.23141349 17.19050532 +H 5.39803203 1.15569305 17.78656283 +H 5.25558306 2.89820327 17.83825712 +H 6.9776884 1.27023206 19.82100198 +H 5.3658108 1.9095415 20.15715351 +H 6.7140572 3.01824337 19.87042818 +H 7.93790456 2.88576285 17.60857416 +H 7.7952977 1.10470655 17.30363661 +C -0.00244373 -1.61568185 19.16259562 +C -0.10198603 -0.82518852 18.10793618 +C -0.17355933 -0.10351641 17.04465044 +H 0.90237023 -1.65751619 19.76307599 +H -0.82403583 -2.26197936 19.46133285 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 252, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.17015e-14,'m^2/(molecule*s)'), n=1.67084, Ea=(68.459,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01752, dn = +|- 0.00223758, dEa = +|- 0.0140922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00540822 1.60427758 12.56921789 +Pt 2.81851138 1.58966872 12.57681534 +Pt 5.65630414 1.59410643 12.57730085 +Pt 1.43653883 4.05178276 12.64629472 +Pt 4.25075616 4.0611901 12.67855626 +Pt 7.03571134 4.04614979 12.65966162 +Pt 2.82379762 6.48593655 12.58889753 +Pt 5.65675375 6.46719008 12.62157371 +Pt 8.48303729 6.48337288 12.58267131 +Pt -0.00605278 -0.10940354 14.86723331 +Pt 2.8278962 -0.11451279 14.90828503 +Pt 5.63601557 -0.11626678 14.89578616 +Pt 1.38862513 2.2817931 14.93845529 +Pt 4.2364888 2.29952294 14.89295499 +Pt 7.07782247 2.2834015 14.94271518 +Pt 2.75039002 4.74934075 14.98926546 +Pt 5.73722402 4.75502337 15.19256059 +Pt 8.46884064 4.76327112 14.92849803 +C 6.3599136 5.69596426 18.07795699 +C 5.65362095 4.69829544 17.20124346 +H 6.03277731 5.56067215 19.11849524 +H 6.18233707 6.73402634 17.7900301 +H 7.44548801 5.51745054 18.06789002 +H 5.77031733 3.67400844 17.57468447 +H 4.27036678 4.86914077 17.18739086 +O 3.05556919 4.87469844 17.12797506 +H 2.76285673 5.75633658 17.4223147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 253, +label = "C=CC[Pt] + CN[Pt] <=> C=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.13287e-11,'m^2/(molecule*s)'), n=0.683763, Ea=(86.5214,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02253, dn = +|- 0.00287107, dEa = +|- 0.018082 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00146058 1.59303768 12.68059772 +Pt 2.85240099 1.60004388 12.57421413 +Pt 5.70752375 1.61388953 12.61504204 +Pt 1.43473189 4.06188907 12.5710434 +Pt 4.27347749 4.05526557 12.57841733 +Pt 7.1137433 4.02319257 12.64453917 +Pt 2.87940104 6.51643988 12.62688267 +Pt 5.66445737 6.52146138 12.6477435 +Pt 8.51039097 6.50726137 12.56624695 +Pt 0.11150393 -0.09400013 15.08437459 +Pt 2.940563 -0.05223864 14.93369597 +Pt 5.71237227 -0.0589777 14.87796776 +Pt 1.49310722 2.41708523 14.8811979 +Pt 4.29060189 2.39425799 14.8963306 +Pt 7.11039144 2.45868589 15.14675608 +Pt 2.88684251 4.8252541 14.89754296 +Pt 5.74021895 4.84568212 14.90100264 +Pt 8.58636715 4.8784224 14.93529116 +C 5.95774924 2.22969859 17.98583877 +C 7.16318866 2.41242504 17.19504261 +C 5.6973639 2.90532748 19.12954143 +H 5.2560353 1.4613939 17.66606763 +H 7.81181618 3.20086336 17.59197668 +H 7.84818494 1.29921936 17.21497319 +H 4.82294839 2.68847834 19.73213068 +H 6.36723852 3.67789845 19.49405901 +N 0.10431121 0.16777314 17.14214341 +C -0.36403187 -0.86032225 18.08679433 +H -0.31176448 -0.46028934 19.10675126 +H -1.39549044 -1.1292932 17.85568282 +H 0.25315472 -1.76315133 18.02981222 +H 1.04302379 0.46867349 17.41227186 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 254, +label = "[Pt]C=CC#[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.22805e-08,'m^2/(molecule*s)'), n=0.565886, Ea=(215.825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02094, dn = +|- 0.00267012, dEa = +|- 0.0168164 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *5 X u0 p0 c0 {10,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03341444 1.678163 12.65110676 +Pt 2.81973928 1.64021034 12.59766425 +Pt 5.67399335 1.6881513 12.65263534 +Pt 1.41434214 4.11125609 12.61643068 +Pt 4.27680708 4.09670021 12.62516177 +Pt 7.09406737 4.11933031 12.68499354 +Pt 2.8343494 6.59291676 12.60258769 +Pt 5.66733368 6.53268226 12.67247316 +Pt 8.49885701 6.55485075 12.59141623 +Pt 0.03715532 0.04438699 14.95864571 +Pt 2.81413291 -0.04962751 14.98768644 +Pt 5.7388189 0.07080751 14.95307915 +Pt 1.43007315 2.45248012 14.9268826 +Pt 4.1690239 2.55878454 14.96555148 +Pt 7.18039015 2.55827942 15.19265425 +Pt 2.91918745 5.00353014 14.89289226 +Pt 5.72398952 4.89684485 15.22213231 +Pt 8.65223605 4.90372764 15.06731643 +C 5.45182149 2.91368104 17.56580524 +C 6.39122316 3.69686965 16.80151639 +C 4.49681588 2.28364668 16.83383891 +H 5.59098139 2.76903356 18.63521761 +H 7.15905706 4.15325247 17.41667193 +O 4.76128319 -2.01200857 17.99791496 +C 4.27792856 -0.19408353 16.38365147 +C 4.53832641 -1.50756886 16.93284273 +H 4.21623216 0.88140048 17.07027865 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 255, +label = "CC(C)[Pt] + CCO[Pt] <=> CC(C)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89363e-12,'m^2/(molecule*s)'), n=-0.281338, Ea=(55.9324,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02883, dn = +|- 0.00366243, dEa = +|- 0.0230659 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01716046 1.61412614 12.68845597 +Pt 2.86776208 1.61630672 12.57251756 +Pt 5.72518206 1.63011767 12.61826199 +Pt 1.44734957 4.06670103 12.57505697 +Pt 4.29211585 4.07560979 12.57571804 +Pt 7.12870135 4.02758232 12.66056483 +Pt 2.87599444 6.52671105 12.59381761 +Pt 5.67465431 6.53572831 12.64636861 +Pt 8.51233585 6.51673483 12.56362179 +Pt 0.15132074 -0.06070065 15.01549709 +Pt 2.97091767 -0.01377123 14.93587749 +Pt 5.74234247 -0.02719144 14.8591894 +Pt 1.52758253 2.43820234 14.90560555 +Pt 4.32352899 2.43146602 14.88151491 +Pt 7.15084547 2.49897002 15.24151487 +Pt 2.92006175 4.86187984 14.88248739 +Pt 5.77846194 4.86996575 14.9266535 +Pt 8.6123144 4.91409377 14.92414284 +C 8.07335803 3.29214674 18.03491687 +C 5.80932799 2.20583903 17.98081801 +C 7.14064352 2.3705264 17.27712739 +H 8.13501287 2.97624266 19.08645682 +H 7.68115201 4.32127948 18.03579428 +H 9.08246727 3.32065072 17.62246161 +H 5.18737489 1.42256296 17.54598477 +H 5.97720273 1.9629436 19.03946198 +H 5.24068399 3.14873802 17.95564498 +H 7.74677202 1.1303136 17.22987989 +O -0.24725757 0.0279775 17.14729645 +C 0.72819023 -0.29490437 18.16670692 +C 0.02998891 -0.65119847 19.47408115 +H 1.30288217 -1.14713428 17.79175036 +H 1.42536407 0.54547105 18.29133055 +H -0.53030734 0.1969403 19.87546797 +H -0.66184177 -1.48401922 19.32515508 +H 0.77233948 -0.9454087 20.22208837 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 256, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.23513e-05,'m^2/(molecule*s)'), n=-0.209185, Ea=(170.011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05059, dn = +|- 0.0063586, dEa = +|- 0.0400463 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06224246 1.59145836 12.80232076 +Pt 2.81219319 1.65426329 12.57201717 +Pt 5.67736692 1.65289834 12.65032231 +Pt 1.44272412 4.08522112 12.58606675 +Pt 4.26272167 4.10646837 12.61004187 +Pt 7.11338651 4.0551173 12.59225449 +Pt 2.84011525 6.53138551 12.67492035 +Pt 5.62869569 6.5582901 12.64823103 +Pt 8.50678426 6.55920745 12.56308193 +Pt 0.01278934 0.07884069 15.23415666 +Pt 2.89080982 0.04867538 14.8654582 +Pt 5.68332613 0.03816824 14.95394538 +Pt 1.39555084 2.47927178 14.95225166 +Pt 4.23731805 2.39856294 14.96466024 +Pt 7.05493185 2.56467046 15.3481733 +Pt 2.81798751 4.92592786 15.0870672 +Pt 5.83865699 4.96376513 14.92762574 +Pt 8.60630675 4.96227183 14.85557103 +C 5.03280609 4.1694876 17.28277687 +C 6.39787402 4.00396191 16.73752318 +C 4.22906375 4.02286101 16.0741796 +H 4.71528576 3.75881649 18.24957561 +H 4.80853614 5.59044375 17.37913418 +H 7.23215978 4.31810802 17.3691 +N 0.62165209 0.32053685 18.05127395 +N 0.26327296 -0.50022478 17.09388058 +H 0.67011548 1.31800809 17.86056942 +H 1.08188918 -0.05512023 18.87440367 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 257, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25956e-07,'m^2/(molecule*s)'), n=0.548071, Ea=(103.183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01545, dn = +|- 0.00197504, dEa = +|- 0.0124387 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0259197 1.6661199 12.6417929 +Pt 2.80470187 1.60711895 12.57988349 +Pt 5.71519919 1.63458382 12.59981735 +Pt 1.46793715 4.12588343 12.58466412 +Pt 4.2907532 4.13792417 12.58272282 +Pt 7.09858335 4.10552556 12.67403232 +Pt 2.87531608 6.51590049 12.63193576 +Pt 5.70467705 6.51695348 12.73458784 +Pt 8.49093306 6.58992605 12.65733503 +Pt 0.06175129 0.08328937 14.9371559 +Pt 2.98853869 0.08427811 15.12303937 +Pt 5.81652 -0.00882204 14.94456775 +Pt 1.41647363 2.51073051 14.86645141 +Pt 4.27250426 2.4713753 14.74133179 +Pt 7.10592012 2.45857597 15.22099311 +Pt 2.90857323 4.94559135 15.25997957 +Pt 5.84780325 4.98497038 15.30811942 +Pt 8.65976503 4.95104461 14.87784344 +C 5.00904018 3.39322196 17.39276567 +C 6.4212017 3.52594353 16.7855556 +C 4.28077969 3.85152154 16.14622257 +H 4.72882036 2.38735404 17.72842419 +H 4.88684288 4.08834167 18.23428858 +H 7.20635362 3.82935575 17.4812141 +O 2.31297522 -0.67253278 17.68014027 +N 2.94050491 0.20499843 17.03337648 +H 1.85798234 -1.47935339 16.84489441 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 258, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02163e-13,'m^2/(molecule*s)'), n=1.68363, Ea=(139.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02169, dn = +|- 0.00276491, dEa = +|- 0.0174133 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04047444 1.60405512 12.66572364 +Pt 2.85043395 1.64593771 12.57613421 +Pt 5.68392731 1.66205416 12.57062829 +Pt 1.4760339 4.09323061 12.65997119 +Pt 4.27175382 4.11496367 12.65243088 +Pt 7.08847415 4.09784265 12.61342109 +Pt 2.84844058 6.54589719 12.59750217 +Pt 5.66273318 6.52845405 12.65477323 +Pt 8.49811443 6.53161438 12.56905013 +Pt -0.02655964 0.06782718 15.05674012 +Pt 2.83378512 0.03878315 14.89167918 +Pt 5.58858709 0.07502232 14.85255259 +Pt 1.44893269 2.46845628 14.9752118 +Pt 4.25563797 2.48717818 14.9108774 +Pt 7.12470782 2.45195452 14.94356027 +Pt 2.78783684 4.9317706 15.04423609 +Pt 5.85341287 4.83636404 15.05922508 +Pt 8.54701222 4.91616799 14.93704372 +N 6.66649985 5.55818684 17.8917593 +C 5.72999127 4.88017957 17.18012824 +H 5.55457943 3.89139679 17.60706692 +H 4.63698602 5.52433808 16.99909662 +H 6.96469912 6.47546631 17.58462042 +H 7.24795169 5.10158389 18.57991497 +N 3.52984794 6.14691514 16.50273524 +H 2.81481447 6.54497121 17.12286314 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 259, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.87571e-12,'m^2/(molecule*s)'), n=1.17771, Ea=(229.607,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02351, dn = +|- 0.00299369, dEa = +|- 0.0188542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00529514 1.71284642 12.65647778 +Pt 2.82176983 1.68315465 12.55030907 +Pt 5.69482863 1.72016989 12.63152208 +Pt 1.46146712 4.15552501 12.58819223 +Pt 4.25600362 4.16432891 12.61847077 +Pt 7.11017496 4.1757055 12.59910076 +Pt 2.82597983 6.65188194 12.67859412 +Pt 5.66792775 6.54161533 12.65997445 +Pt 8.54977854 6.63589074 12.59636936 +Pt 0.16010708 0.11070959 14.9805909 +Pt 2.8843283 0.0952993 14.87924949 +Pt 5.87185824 0.29241453 15.2114519 +Pt 1.50679378 2.6292587 14.96114937 +Pt 4.13160268 2.59288804 14.83091421 +Pt 7.37131157 2.63512225 14.94858895 +Pt 2.90398424 5.13330829 14.97863058 +Pt 5.74564977 4.97951811 15.16726473 +Pt 8.6808199 5.14502351 14.87190989 +N 6.34824881 3.4811016 16.44667745 +C 6.91106936 3.77770904 17.76523724 +H 7.75411449 4.46943425 17.65702558 +H 6.15045022 4.24500464 18.40046677 +H 7.27076811 2.85352682 18.22915554 +O 4.4019753 1.7546041 18.76250862 +C 4.69257776 1.72915834 17.62577952 +C 5.10587091 1.76534569 16.35742517 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 260, +label = "[Pt]CCC#[Pt] + [Pt] <=> [Pt]=CCC#[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68994e-07,'m^2/(molecule*s)'), n=0.699509, Ea=(223.771,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08278, dn = +|- 0.0102461, dEa = +|- 0.0645297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {4,S} +11 X u0 p0 c0 {5,T} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04858119 1.62786799 12.63947807 +Pt 2.82839058 1.64764301 12.60448277 +Pt 5.63667748 1.61483389 12.64532511 +Pt 1.39012132 4.06290435 12.57173833 +Pt 4.25639617 4.0670289 12.67095411 +Pt 7.02751705 4.05838587 12.67001607 +Pt 2.81859366 6.52406147 12.59691103 +Pt 5.62927203 6.51229472 12.62521803 +Pt 8.4740722 6.51185971 12.57541171 +Pt -0.09254423 -0.02954867 14.99686307 +Pt 2.79480959 0.00042354 14.85564329 +Pt 5.5979621 -0.10102576 14.93436217 +Pt 1.3578114 2.39620745 14.94458991 +Pt 4.12722757 2.35704817 15.09968451 +Pt 7.07532088 2.35340971 15.11225976 +Pt 2.74972967 4.84948788 14.88814804 +Pt 5.65240203 4.96565483 15.148106 +Pt 8.49160365 4.84661983 14.91091228 +C 5.6000451 3.6855037 17.5672166 +C 5.82747065 5.08976772 17.09067041 +C 5.58460101 3.06392986 16.1760391 +H 4.64518516 3.54152275 18.08761194 +H 6.40577045 3.31202799 18.21398847 +H 6.44862822 5.80955449 17.61853451 +H 4.52718195 6.30443223 17.40671686 +H 4.17670502 6.90954622 16.98611817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 261, +label = "O=CC[Pt] + NN[Pt] <=> O=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.88485e-13,'m^2/(molecule*s)'), n=1.64682, Ea=(79.4251,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02715, dn = +|- 0.00345108, dEa = +|- 0.0217348 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00058946 1.66599962 12.64826116 +Pt 2.82292564 1.68116313 12.5766161 +Pt 5.6647591 1.68931842 12.58160457 +Pt 1.40424758 4.12895159 12.57060596 +Pt 4.2549728 4.14773445 12.61155484 +Pt 7.05235756 4.16386402 12.64591727 +Pt 2.84243141 6.6073568 12.6225269 +Pt 5.64124813 6.57510661 12.68207295 +Pt 8.49187153 6.58244114 12.57583004 +Pt 9.284e-05 0.17823156 15.066045 +Pt 2.86963836 0.12949952 14.9049142 +Pt 5.6511295 0.1269703 14.91101407 +Pt 1.45372281 2.60112277 14.94747271 +Pt 4.24664631 2.5503484 14.89863196 +Pt 7.09558965 2.58699483 14.9222593 +Pt 2.82028277 5.00934133 14.88040701 +Pt 5.71092386 4.98239142 15.11586484 +Pt 8.5443786 5.03459934 14.94139399 +O 5.29083076 3.59331296 18.99471337 +C 5.64860403 5.00887262 17.12761282 +C 4.90941848 3.99037676 17.89397738 +H 6.6084175 5.24631877 17.59969377 +H 4.89166548 6.20190975 17.27795003 +H 3.96245748 3.61196968 17.4547189 +N -0.96013378 0.32015774 17.95997076 +N 0.15908624 -0.00385657 17.1868569 +H -0.74259982 0.49832225 18.93636916 +H -1.6925856 -0.37121712 17.83684992 +H 0.91390054 0.62655446 17.47441959 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 262, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.68334e-13,'m^2/(molecule*s)'), n=1.46135, Ea=(178.017,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00784, dn = +|- 0.00100647, dEa = +|- 0.00633872 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01149263 1.63298452 12.57670356 +Pt 2.81783832 1.59463102 12.65173006 +Pt 5.64635642 1.62927535 12.58231578 +Pt 1.41074967 4.07351308 12.56444778 +Pt 4.25663652 4.10283702 12.63506159 +Pt 7.04243956 4.08687907 12.63281489 +Pt 2.82187899 6.52767672 12.57005349 +Pt 5.67848819 6.52498024 12.67914905 +Pt 8.46315645 6.53508217 12.62912079 +Pt -0.0675509 -0.01497818 14.88918945 +Pt 2.75905413 -0.0061323 15.10280535 +Pt 5.64969875 -0.02118195 14.88700124 +Pt 1.35014031 2.46243009 14.92688127 +Pt 4.2100735 2.45798307 14.90191098 +Pt 7.04017862 2.41883511 14.92417173 +Pt 2.7675065 4.88394131 14.92490362 +Pt 5.59551131 4.85473138 15.16141655 +Pt 8.47681763 4.85515533 14.88320604 +O 6.00137961 3.90611803 17.96332757 +C 5.60347265 4.99755075 17.23434618 +H 4.62964396 5.31478448 17.61487516 +H 6.37240709 5.89754003 17.29683046 +H 6.86182115 3.58942648 17.63732132 +N 7.12310669 7.21341615 17.00042777 +H 6.48259608 7.91056931 17.4253751 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 263, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.66978e-13,'m^2/(molecule*s)'), n=1.24165, Ea=(151.163,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0206, dn = +|- 0.00262713, dEa = +|- 0.0165456 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02898394 1.62011611 12.61266857 +Pt 2.79905092 1.64853445 12.57239628 +Pt 5.63494004 1.64640842 12.5722466 +Pt 1.41709526 4.09669035 12.62532829 +Pt 4.23135962 4.11668395 12.66239156 +Pt 7.01474339 4.10143903 12.6183401 +Pt 2.81571726 6.54945356 12.63195371 +Pt 5.61912494 6.53469901 12.63653783 +Pt 8.4640069 6.53961431 12.56618089 +Pt -0.03505345 0.04649291 15.06713296 +Pt 2.80467436 0.0515457 14.87606706 +Pt 5.57723134 0.03499998 14.88207473 +Pt 1.31992243 2.42230303 14.95636894 +Pt 4.17701098 2.44339943 14.89497514 +Pt 7.0078644 2.43444424 14.92456209 +Pt 2.59637575 4.84712541 14.97210631 +Pt 5.65685633 4.90483763 15.14326553 +Pt 8.3983645 4.89974215 14.88338577 +O 6.78412337 3.26544655 18.27003925 +C 5.91665091 5.38848119 17.64173914 +C 5.81483819 4.00280181 18.16675064 +H 5.3869311 6.13483687 18.23331303 +H 6.92487221 5.71294603 17.39595198 +H 4.80729529 3.68093024 18.49181386 +N 3.22826107 5.35269451 16.96732505 +C 4.27564072 5.72029808 16.40701021 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 264, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65207e-08,'m^2/(molecule*s)'), n=0.667717, Ea=(155.764,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02514, dn = +|- 0.00319865, dEa = +|- 0.020145 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04218707 1.65336308 12.64512245 +Pt 2.75993687 1.59811693 12.54576623 +Pt 5.70424421 1.61704276 12.5817783 +Pt 1.45172249 4.12574852 12.60206576 +Pt 4.25836036 4.24074527 12.52987901 +Pt 7.06625364 4.1069574 12.65795706 +Pt 2.80589832 6.55827577 12.79966105 +Pt 5.71308529 6.54301094 12.82315981 +Pt 8.49542004 6.57149119 12.63233173 +Pt 0.03670683 0.05768973 15.02456388 +Pt 2.88937849 0.06968429 15.18707272 +Pt 5.71377655 -0.01284426 15.12596629 +Pt 1.39397968 2.4737822 14.88243786 +Pt 4.19954772 2.5870949 14.56220873 +Pt 7.09480278 2.4452196 15.14857669 +Pt 2.84500465 4.95111298 15.34603527 +Pt 5.81475295 4.92873687 15.3495988 +Pt 8.58282208 4.90778085 14.86872349 +C 4.91592409 3.10238505 17.22647662 +C 6.31220137 3.37901984 16.77448841 +C 4.21018285 3.79965694 16.13637778 +H 4.66409606 3.341429 18.2651261 +H 4.60470653 1.80182234 17.02453823 +H 7.05502396 3.62930255 17.53445037 +N 4.36472174 0.47882654 16.60921213 +C 4.32355085 -0.31906629 17.84702002 +H 5.2321339 -0.12304849 18.42884804 +H 3.45031223 -0.01711965 18.43696274 +H 4.26343655 -1.39055818 17.64442364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 265, +label = "CN=[Pt] + O=CC#[Pt] <=> CN[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.29912e-12,'m^2/(molecule*s)'), n=0.742127, Ea=(165.561,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04132, dn = +|- 0.0052167, dEa = +|- 0.0328546 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00960663 1.62070866 12.68821816 +Pt 2.8843371 1.59269821 12.5930979 +Pt 5.72413531 1.638835 12.68165957 +Pt 1.4079488 4.09455381 12.58824621 +Pt 4.24139213 4.04894995 12.56340291 +Pt 7.0922987 4.06936975 12.62803996 +Pt 2.87343032 6.54773918 12.64195479 +Pt 5.67967634 6.56859325 12.57667495 +Pt 8.53810989 6.5124295 12.69924445 +Pt 0.01790288 0.05425793 15.15405785 +Pt 2.90906922 0.00512492 15.09240833 +Pt 5.73624956 0.03379157 14.98836823 +Pt 1.52608597 2.45074979 14.85218436 +Pt 4.28124822 2.43243016 14.96439498 +Pt 7.10878748 2.51478968 15.22663781 +Pt 2.82966718 4.88800913 14.91467814 +Pt 5.56912063 4.91940365 14.80608491 +Pt 8.56535457 4.90507378 15.07456973 +N 7.72353412 3.91028077 16.65495122 +C 8.49629307 3.47457699 17.83354979 +H 8.89230521 4.35649846 18.34779823 +H 7.82384171 2.93598767 18.50990875 +H 9.32586912 2.82041632 17.55469788 +O 5.58411411 5.9933246 18.57550229 +C 6.01045267 5.81837824 17.46553965 +C 5.73781615 6.42253804 16.14379428 +H 6.85119231 4.82289555 17.15999174 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 266, +label = "N[Pt] + O=C=C=[Pt] <=> N=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46007e-13,'m^2/(molecule*s)'), n=1.63732, Ea=(216.507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01032, dn = +|- 0.0013228, dEa = +|- 0.00833093 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *1 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *2 X u0 p0 c0 {6,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *5 X u0 p0 c0 {6,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01242447 1.67735474 12.6660196 +Pt 2.87376702 1.66058761 12.56716109 +Pt 5.71567815 1.6857923 12.65482797 +Pt 1.48374226 4.11273795 12.56979265 +Pt 4.31761277 4.10596655 12.65502381 +Pt 7.13413284 4.1188187 12.61368246 +Pt 2.88876393 6.57189915 12.58326796 +Pt 5.70368943 6.52533855 12.66536301 +Pt 8.55186469 6.58398178 12.56843958 +Pt 0.14907852 0.08968872 14.96899954 +Pt 2.95974748 0.06032475 14.90265642 +Pt 5.84240807 0.08488911 14.91685747 +Pt 1.53364495 2.53737337 14.91516242 +Pt 4.26887952 2.46400202 14.95590388 +Pt 7.29451496 2.57434881 15.0859238 +Pt 2.9930519 5.01726989 14.91539245 +Pt 5.8720691 5.032879 15.08656745 +Pt 8.72804153 5.04001381 14.86796728 +N 6.50761013 3.7613043 16.56807202 +H 7.22809263 4.17774475 17.16791847 +H 5.45334968 3.14540482 17.06920515 +O 2.88568816 1.53702015 18.74035687 +C 3.51242724 1.94971559 17.832012 +C 4.31782208 2.46627484 16.92087773 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 267, +label = "C=C=C[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.4883e-13,'m^2/(molecule*s)'), n=1.66781, Ea=(100.967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01806, dn = +|- 0.00230631, dEa = +|- 0.0145251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04293022 1.62991782 12.59004514 +Pt 2.83504618 1.630956 12.65782203 +Pt 5.60955347 1.62328761 12.68541205 +Pt 1.38388275 4.06979209 12.56288548 +Pt 4.23762485 4.07274281 12.6132996 +Pt 7.04215525 4.0691563 12.61099518 +Pt 2.7833568 6.55591686 12.58921274 +Pt 5.65484873 6.47793186 12.63045308 +Pt 8.49676678 6.55224186 12.6518902 +Pt -0.02545567 -0.02673974 14.87916059 +Pt 2.7359763 -0.03412131 14.95250819 +Pt 5.60336428 0.01918265 15.12514448 +Pt 1.32899657 2.42914833 14.90794203 +Pt 4.05227932 2.45140181 15.09890777 +Pt 7.11627108 2.41191379 14.97916753 +Pt 2.72200221 4.94228418 14.82421289 +Pt 5.59466061 4.90875732 15.11821432 +Pt 8.43464313 4.89611554 14.88282702 +C 4.01211056 3.24340305 17.1705521 +C 5.28799577 3.53534755 16.62872245 +C 6.47788565 2.75303739 16.87178613 +H 3.93311144 2.45419005 17.91595953 +H 3.24979036 4.01137035 17.24872092 +H 7.21339586 3.08031044 17.61122127 +O 4.9842027 -1.17163326 18.80315931 +C 5.87767998 0.16772106 17.09017321 +C 4.77024276 -0.2978878 17.97215148 +H 6.86015549 -0.14238691 17.46018712 +H 6.09816177 1.57669477 17.23980211 +H 3.76035775 0.12241369 17.81811758 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 268, +label = "COCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.36281e-17,'m^2/(molecule*s)'), n=1.68008, Ea=(31.2575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03007, dn = +|- 0.0038169, dEa = +|- 0.0240388 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {12,S} {18,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {19,S} +13 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07198649 1.62530917 12.65395603 +Pt 2.88882481 1.6661802 12.57609603 +Pt 5.73039405 1.67088127 12.5760824 +Pt 1.46213247 4.11153123 12.56987163 +Pt 4.31574497 4.12996146 12.60087959 +Pt 7.1124076 4.13851796 12.6459095 +Pt 2.91570374 6.58198733 12.61949516 +Pt 5.70642563 6.57452589 12.67652701 +Pt 8.55533902 6.56413127 12.57496509 +Pt 0.10748972 0.14477712 15.20466675 +Pt 2.98376769 0.09246632 14.9047028 +Pt 5.78128291 0.0772781 14.88942074 +Pt 1.57388714 2.55543147 14.93047843 +Pt 4.37670729 2.5119303 14.88489191 +Pt 7.22809043 2.52427685 14.91573824 +Pt 2.95103733 4.97814398 14.87768169 +Pt 5.84065413 4.94962233 15.01916578 +Pt 8.6663463 4.98544899 14.93092974 +O 6.10657418 4.24287514 19.25907952 +O 5.69844535 5.23120397 17.16324158 +C 5.33174354 4.19901145 18.09539899 +C 5.76914663 5.29861492 20.1744851 +H 4.2577227 4.29983973 18.32707857 +H 5.52785551 3.23437158 17.62458646 +H 6.34578811 5.11458635 21.07917271 +H 4.69872534 5.27659263 20.41703384 +H 6.03258972 6.28013149 19.76848953 +O 0.9307663 1.03558937 17.89421024 +C -1.16579652 0.01589056 18.05904339 +C 0.12707631 0.10912952 17.28582621 +H -1.7434564 0.94180594 17.94724236 +H -0.94396885 -0.10286734 19.12552296 +H -1.77252997 -0.82245761 17.71740349 +H 0.76096433 -1.06339938 17.20411693 +H 1.77231243 1.10500938 17.40506681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 269, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3693e-11,'m^2/(molecule*s)'), n=0.687336, Ea=(212.599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02855, dn = +|- 0.00362713, dEa = +|- 0.0228436 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00441307 1.6020958 12.77760369 +Pt 2.82484206 1.65041649 12.56012308 +Pt 5.70728084 1.64174936 12.62968662 +Pt 1.45330779 4.12791381 12.77361731 +Pt 4.20875032 4.08202931 12.56313769 +Pt 7.19571803 4.02944789 12.54229146 +Pt 2.84809747 6.54315969 12.6537915 +Pt 5.65708726 6.59070194 12.56375504 +Pt 8.52156595 6.51868264 12.62772112 +Pt -0.00459659 0.04297428 15.13256811 +Pt 2.84479899 0.06213168 14.86872654 +Pt 5.62768023 0.05172658 14.96060303 +Pt 1.44649542 2.45878942 14.99697784 +Pt 4.22202699 2.44623445 14.87082552 +Pt 7.06915666 2.4867449 15.24019413 +Pt 2.8208853 4.92329148 15.13478474 +Pt 5.76086862 4.86423241 14.61809568 +Pt 8.49328535 4.94526028 15.22317701 +C 6.22276007 4.67142754 17.42723174 +C 6.575338 4.5255476 18.71421673 +C 6.84443604 4.2747926 16.23061684 +H 4.99791314 5.34370447 17.08381696 +H 5.95799933 4.91522353 19.51650053 +H 7.49106673 4.01505348 19.00387576 +N 12.42499815 5.93559146 16.5818361 +H 11.80135722 6.29206079 17.31609986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 270, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.45975e-09,'m^2/(molecule*s)'), n=0.618366, Ea=(195.088,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01684, dn = +|- 0.00215135, dEa = +|- 0.0135491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01346767 1.65167312 12.64698377 +Pt 2.84570651 1.71457257 12.61719064 +Pt 5.6266598 1.63152341 12.6106535 +Pt 1.3524705 4.12577211 12.66820163 +Pt 4.24417332 4.11972378 12.65331538 +Pt 7.05644937 4.07199905 12.62951833 +Pt 2.8179391 6.5561045 12.60559889 +Pt 5.61863862 6.55815586 12.62559773 +Pt 8.47405325 6.53353591 12.62327653 +Pt 0.03315634 0.0076316 15.10726416 +Pt 2.83482178 0.09339394 14.84927665 +Pt 5.60096951 -0.13752121 14.98376934 +Pt 1.4708463 2.45092689 14.97311717 +Pt 4.2364211 2.46534144 15.15445726 +Pt 7.0674098 2.36110321 14.97872418 +Pt 2.77677671 4.86012991 14.92416361 +Pt 5.59997304 5.05839886 14.97662586 +Pt 8.45722922 4.77787659 15.12210371 +C 6.03448054 4.27570449 17.0061951 +C 7.16101322 5.06829555 16.62152473 +C 5.73191165 2.97330757 16.4401852 +H 5.43009613 4.61824959 17.84900062 +H 7.34349975 5.94405798 17.2446282 +C 6.77935747 0.89949248 17.57810236 +C 6.9788193 0.62458779 16.18997712 +H 7.58175797 1.40515218 18.11648313 +H 6.20845504 0.18206096 18.16833277 +H 5.86950259 2.00787423 17.31223603 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 271, +label = "[Pt]CCC=[Pt] + CC=C[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.7909e-15,'m^2/(molecule*s)'), n=1.71533, Ea=(87.7831,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03986, dn = +|- 0.00503603, dEa = +|- 0.0317168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03728913 1.67290401 12.65363026 +Pt 2.79950217 1.69687528 12.61296355 +Pt 5.65406852 1.7018567 12.65967438 +Pt 1.40955226 4.11038159 12.59213307 +Pt 4.24515053 4.13810379 12.6767481 +Pt 7.0284851 4.1050738 12.66325061 +Pt 2.83186961 6.59550771 12.64381957 +Pt 5.61410311 6.53091027 12.65224381 +Pt 8.47996778 6.58122321 12.54455124 +Pt 0.0058353 -0.06078815 15.120026 +Pt 2.78868991 0.02345639 14.84157555 +Pt 5.59096591 0.02247665 14.91203154 +Pt 1.37833603 2.49280945 15.04158213 +Pt 4.05223357 2.47831279 14.96339993 +Pt 7.18600469 2.42148804 15.1926151 +Pt 2.75188961 4.97134366 14.94672287 +Pt 5.70763103 4.96022324 15.29009707 +Pt 8.49484061 4.99817473 14.84408026 +C 5.38664413 3.60012137 17.65353655 +C 5.97831858 4.98300282 17.3912527 +C 5.44058833 3.08388696 16.22909768 +H 4.34324708 3.66149137 17.97684614 +H 5.93985012 2.98939503 18.37641988 +H 5.44714317 5.809484 17.84300867 +H 7.04909516 5.04602681 17.57964151 +H 5.87849684 1.78762973 16.17927434 +C 7.67303123 0.30225023 18.10452018 +C 8.69471987 0.75544161 17.06437871 +C 8.67278518 2.17911535 16.64438865 +H 6.65207777 0.57612781 17.83826908 +H 7.69267107 -0.78142377 18.23796582 +H 7.91556934 0.76335438 19.0725495 +H 9.7059214 0.4811873 17.38399479 +H 8.66132077 2.95806401 17.41677654 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 272, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86549e-12,'m^2/(molecule*s)'), n=1.05863, Ea=(101.541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00703, dn = +|- 0.000903109, dEa = +|- 0.00568775 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00945719 1.59237614 12.60011772 +Pt 2.82566395 1.57150038 12.63740486 +Pt 5.65092664 1.60199036 12.5934493 +Pt 1.43011228 4.06343105 12.54932382 +Pt 4.27138881 4.06793535 12.65594871 +Pt 7.05427877 4.06981638 12.59651427 +Pt 2.8460859 6.52910599 12.65038803 +Pt 5.64700757 6.50032546 12.65355196 +Pt 8.46039415 6.53475757 12.64743897 +Pt -0.06836209 -0.015065 15.08711572 +Pt 2.77534436 -0.07887392 15.15550749 +Pt 5.63303587 -0.05045688 14.95704658 +Pt 1.40105719 2.43651691 14.88364362 +Pt 4.22046307 2.37419507 14.93096484 +Pt 7.04877775 2.4033636 14.89507348 +Pt 2.80023971 4.84681673 14.9189124 +Pt 5.65873221 4.81793253 15.12342442 +Pt 8.52088726 4.83728469 14.84820496 +C 4.66681402 4.50019516 17.99988894 +C 7.12089656 4.50833717 17.73247952 +C 5.90627062 4.85595291 17.20147103 +H 4.42887946 3.44586578 17.82606224 +H 3.79208763 5.08088743 17.71100372 +H 4.83853491 4.64640573 19.07275812 +H 7.1766548 3.9650056 18.67607619 +H 8.06916029 4.79565893 17.28829362 +C -0.05210535 0.50865465 18.08212857 +C 0.59895965 0.05876579 16.98758461 +C 1.96508683 -0.4048036 16.95550493 +H -1.04435543 0.93931981 18.02849669 +H 0.41822733 0.44619921 19.06210842 +H 2.61932685 -0.22733013 17.80949905 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 273, +label = "[Pt]=CCC#[Pt] + CCC=[Pt] <=> [Pt]CCC#[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07229e-08,'m^2/(molecule*s)'), n=0.661479, Ea=(129.641,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01671, dn = +|- 0.00213499, dEa = +|- 0.0134461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07206489 1.63260773 12.69030574 +Pt 2.79970863 1.60070874 12.61493102 +Pt 5.66483377 1.5771264 12.6579462 +Pt 1.45782871 4.0654501 12.6222311 +Pt 4.23786102 4.09905605 12.55676685 +Pt 7.08426009 4.03068109 12.60503027 +Pt 2.80661665 6.51021685 12.69033542 +Pt 5.65892016 6.57835821 12.63005652 +Pt 8.47158296 6.51468582 12.62133528 +Pt 0.01492403 -0.03215733 14.97638902 +Pt 2.88501266 -0.0184832 15.17217976 +Pt 5.66523367 -0.19454597 15.07882045 +Pt 1.36298846 2.34950729 14.95488037 +Pt 4.21337334 2.43313849 14.84345491 +Pt 6.98739619 2.33338725 15.37607048 +Pt 2.86744367 4.82937994 15.247039 +Pt 5.74609465 4.92679712 14.85640573 +Pt 8.52543658 4.71804982 14.85955073 +C 5.15199621 3.72510621 17.40889341 +C 6.15299521 2.56674308 17.20098734 +C 4.48453036 3.99483415 16.07809198 +H 4.42040017 3.4969704 18.19319102 +H 5.6943129 4.62050798 17.74452937 +H 6.86742794 2.45006645 18.02530423 +C 4.57599306 0.51733362 17.83263656 +C 3.4326367 1.13841995 18.59968543 +C 4.30959717 -0.29069667 16.64069724 +H 5.32381688 0.04412498 18.47898883 +H 5.39727681 1.54024706 17.40461595 +H 2.80540076 1.7690064 17.96639055 +H 3.77840935 1.69707152 19.47224284 +H 2.79261585 0.32382956 18.96562636 +H 4.25066697 -1.34723304 16.9739025 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 274, +label = "[Pt]=CCC#[Pt] + OC#[Pt] <=> [Pt]CCC#[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.38809e-08,'m^2/(molecule*s)'), n=0.479267, Ea=(123.636,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02057, dn = +|- 0.00262337, dEa = +|- 0.0165219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03501773 1.63305347 12.67108632 +Pt 2.82007879 1.61563985 12.55946209 +Pt 5.69064413 1.63213384 12.62696382 +Pt 1.4638811 4.10671727 12.59921002 +Pt 4.26782279 4.11241053 12.60906225 +Pt 7.09942356 4.10425419 12.61243557 +Pt 2.8576533 6.53199385 12.67922404 +Pt 5.64260959 6.52090488 12.70898063 +Pt 8.53365905 6.57604145 12.61197104 +Pt 0.05850317 0.00114531 15.19045892 +Pt 2.87068526 0.02277188 14.94407467 +Pt 5.69219496 -0.00958645 15.11262993 +Pt 1.45925441 2.44303577 14.87835885 +Pt 4.22017817 2.41695252 14.85813489 +Pt 7.14216658 2.53699821 15.09098212 +Pt 2.85766766 4.88766724 15.16761988 +Pt 5.81800343 4.94182877 15.1488969 +Pt 8.61180249 4.95088816 14.86013395 +C 4.94844645 3.68420789 17.43642087 +C 6.42669407 3.66431222 16.91092655 +C 4.29477793 3.94905491 16.11743154 +H 4.61076396 2.75508275 17.91187066 +H 4.80415055 4.51358325 18.13874054 +H 7.12626355 4.31228107 17.44129527 +O 7.0336195 1.14326361 17.53967436 +C 7.09571142 0.82847823 16.29470271 +H 6.81273928 2.32052376 17.40759673 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 275, +label = "O=CC[Pt] + C=[Pt] <=> O=CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50141e-11,'m^2/(molecule*s)'), n=0.589487, Ea=(108.816,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02229, dn = +|- 0.00284033, dEa = +|- 0.0178883 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01343711 1.62142186 12.65020543 +Pt 2.81677937 1.65939757 12.57131706 +Pt 5.65078334 1.65973881 12.58703296 +Pt 1.39327109 4.10007463 12.5641024 +Pt 4.24952759 4.12469744 12.63115938 +Pt 7.03827493 4.1218618 12.64440498 +Pt 2.83466455 6.57648545 12.63615778 +Pt 5.62895281 6.54570472 12.67679329 +Pt 8.483978 6.55654178 12.57400342 +Pt -0.01163703 0.03868679 15.1620389 +Pt 2.83607238 0.06631954 14.88246272 +Pt 5.62071219 0.05573106 14.9166162 +Pt 1.39742373 2.517725 14.92172959 +Pt 4.20632877 2.48689964 14.906757 +Pt 7.05789656 2.49077632 14.92182843 +Pt 2.75647632 4.93895606 14.88255164 +Pt 5.63483109 4.94557355 15.14655899 +Pt 8.48407816 4.95505646 14.91649197 +O 5.33930556 3.17595449 18.58921391 +C 5.5766217 5.01779944 17.13451949 +C 4.77274769 3.99686579 17.88686351 +H 6.52225395 5.27637892 17.62105996 +H 4.8815672 6.12705822 17.32934858 +H 3.67308894 4.02205576 17.76671339 +C 0.04796923 -0.0909605 17.13287904 +H -0.8958065 -0.25964663 17.65683127 +H 0.74667606 0.56473644 17.65645562 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 276, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> [Pt]CCC#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.63642e-07,'m^2/(molecule*s)'), n=0.534207, Ea=(123.551,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01341, dn = +|- 0.0017167, dEa = +|- 0.0108118 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02553502 1.64197889 12.7549847 +Pt 2.83902832 1.66691878 12.56417657 +Pt 5.70857659 1.65409172 12.60729784 +Pt 1.47695754 4.13843207 12.6238416 +Pt 4.27836874 4.14055705 12.58945083 +Pt 7.12901853 4.09950898 12.64804483 +Pt 2.8968391 6.54492351 12.69551511 +Pt 5.65308989 6.60494408 12.64407088 +Pt 8.52501228 6.56461747 12.56727271 +Pt 0.05151367 0.16084781 15.35505192 +Pt 2.92567528 0.05989044 14.8728167 +Pt 5.73971347 0.00773943 14.89084267 +Pt 1.46979312 2.52983841 14.89173987 +Pt 4.28525458 2.46244667 14.85898753 +Pt 7.09066711 2.57991385 15.19559332 +Pt 2.95766645 4.93577182 15.30645683 +Pt 5.77932038 5.04251455 14.95378472 +Pt 8.64839316 4.99214072 14.94016126 +C 5.17862423 3.55843124 17.43602311 +C 6.60893761 3.08565555 17.07058075 +C 4.53989445 3.98190348 16.12384226 +H 4.59179687 2.74980425 17.8960345 +H 5.21250051 4.39149044 18.15200872 +H 7.39166846 3.63200152 17.61035555 +C 9.74755441 0.40116073 18.09713959 +C 7.24299574 0.52440483 17.99261838 +C 8.47965058 0.29137204 17.29756206 +H 10.11149822 1.4392806 18.04940647 +H 10.54942919 -0.22293531 17.69809711 +H 9.57403283 0.15267472 19.15056541 +H 7.30318978 0.46130494 19.08240456 +H 6.34903963 0.04984203 17.58531097 +H 6.94220455 1.69965588 17.6865367 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 277, +label = "[Pt]=CCC#[Pt] + O=CC#[Pt] <=> [Pt]CCC#[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91844e-13,'m^2/(molecule*s)'), n=1.3739, Ea=(100.528,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00944, dn = +|- 0.00121091, dEa = +|- 0.00762625 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04710292 1.68538487 12.66978044 +Pt 2.82073111 1.66838025 12.56475886 +Pt 5.69092432 1.66101314 12.64967279 +Pt 1.44774807 4.13844678 12.60739092 +Pt 4.24983229 4.13851752 12.5813463 +Pt 7.0910096 4.09920376 12.65229505 +Pt 2.83409317 6.56477933 12.67736583 +Pt 5.63288705 6.59945063 12.62596405 +Pt 8.5275273 6.59991701 12.62591183 +Pt 0.06562646 0.04761277 15.06757764 +Pt 2.85146551 0.07109457 14.90734818 +Pt 5.63610115 -0.0060353 15.11532334 +Pt 1.4215216 2.51084089 14.8770292 +Pt 4.2263226 2.47022229 14.86407678 +Pt 7.08144485 2.64558334 15.32877635 +Pt 2.85277823 4.90531026 15.21121058 +Pt 5.72721498 5.04642326 14.959556 +Pt 8.56556632 4.98905725 14.87902284 +C 5.01655768 3.7395686 17.43984484 +C 6.48692581 3.36864035 17.12114341 +C 4.40705204 4.0244192 16.0895817 +H 4.48386112 2.92796837 17.95296988 +H 4.98202659 4.62371456 18.09006212 +H 7.23926368 3.91263649 17.69745302 +O 7.3074777 0.14045261 18.56509565 +C 7.03387389 0.87851934 17.66978569 +C 7.10859328 0.81997087 16.18474354 +H 6.64710666 2.04634108 17.8728095 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 278, +label = "CCO[Pt] + CC[Pt] <=> CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.3437e-15,'m^2/(molecule*s)'), n=0.654271, Ea=(68.0168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01714, dn = +|- 0.00218993, dEa = +|- 0.0137921 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04380294 1.63086532 12.68308044 +Pt 2.88111555 1.64951438 12.5762584 +Pt 5.72412206 1.65841312 12.59623721 +Pt 1.4659725 4.10833506 12.57183272 +Pt 4.30592392 4.11028348 12.57809655 +Pt 7.13621378 4.07171531 12.63937181 +Pt 2.90430643 6.56831229 12.6149888 +Pt 5.69385473 6.58158221 12.66071011 +Pt 8.5334409 6.55233675 12.56616706 +Pt 0.18680767 -0.01351174 15.18858554 +Pt 3.00745849 0.05790486 14.94142049 +Pt 5.78792132 0.04304811 14.87066307 +Pt 1.57680048 2.511774 14.89191068 +Pt 4.36807479 2.51094876 14.89079708 +Pt 7.21947679 2.56349275 15.01140664 +Pt 2.96041996 4.93978687 14.89673519 +Pt 5.8041553 4.9641105 14.92001225 +Pt 8.66003451 4.99125517 14.91883823 +O 7.20510342 2.22073368 17.16622253 +C 7.76211763 3.21253712 18.06515218 +C 7.41860456 2.8820621 19.51096147 +H 8.84933922 3.27285718 17.91563944 +H 7.33274978 4.17607733 17.77467302 +H 6.33712356 2.85728394 19.66007851 +H 7.83489597 1.91831167 19.81348445 +H 7.84089004 3.64958986 20.16655992 +C -0.40668619 -1.02618895 18.060715 +C 0.16098717 0.06730695 17.19343732 +H -1.41204916 -1.33537807 17.76725244 +H -0.43851708 -0.68705507 19.10575607 +H 0.24102822 -1.91645312 18.04049124 +H 1.11704875 0.4382244 17.58473912 +H -0.65079036 1.19730082 17.20089638 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 279, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> [Pt]C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66268e-05,'m^2/(molecule*s)'), n=-0.34669, Ea=(112.793,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05464, dn = +|- 0.00685415, dEa = +|- 0.0431673 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01563013 1.68773474 12.64978056 +Pt 2.78921891 1.75721112 12.69302443 +Pt 5.59258179 1.66031918 12.58056721 +Pt 1.31510043 4.11722963 12.71448339 +Pt 4.19301846 4.13642955 12.65846783 +Pt 7.02017484 4.106131 12.60874161 +Pt 2.77669901 6.56579732 12.5730255 +Pt 5.59089963 6.55543331 12.59586962 +Pt 8.42878444 6.54391309 12.59026648 +Pt -0.15187135 0.06476388 14.92016579 +Pt 2.69558415 0.09221605 14.84026055 +Pt 5.53295226 -0.03476684 14.87212379 +Pt 1.29004771 2.46188179 15.33309973 +Pt 4.06624838 2.43142356 15.10375546 +Pt 7.01736093 2.39051001 14.89037967 +Pt 2.66868975 4.96673662 14.93858535 +Pt 5.48857741 5.09380305 14.98691094 +Pt 8.38342334 4.86917491 15.09348792 +C 6.03133135 4.27363611 17.0028861 +C 7.12765919 5.1111796 16.64026803 +C 5.69155549 3.23898368 16.06379979 +H 5.42533683 4.48751377 17.8815705 +H 7.330753 5.9415219 17.31555347 +C 1.82527728 1.6448703 18.18655947 +C 1.24627377 2.4981569 17.33379649 +H 1.71550826 1.80579261 19.25739793 +H 2.40204161 0.77896899 17.88176525 +H 4.51307379 2.43334872 16.68187457 +H 0.70308725 3.35934337 17.71877196 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 280, +label = "[Pt]CCC#[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49153e-08,'m^2/(molecule*s)'), n=0.515641, Ea=(208.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01464, dn = +|- 0.00187221, dEa = +|- 0.0117911 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01336976 1.60499167 12.66864433 +Pt 2.86889658 1.63721746 12.65224411 +Pt 5.66328664 1.58373888 12.65868429 +Pt 1.41729038 4.04058652 12.57266981 +Pt 4.28258028 4.02500155 12.67016649 +Pt 7.04828558 4.04468427 12.61221762 +Pt 2.85950904 6.48530872 12.57415974 +Pt 5.6314353 6.51727712 12.64916752 +Pt 8.48937749 6.51901211 12.60189685 +Pt -0.00877409 -0.01485999 15.11205176 +Pt 2.79971591 -0.0414216 14.89300506 +Pt 5.63446859 -0.24898471 14.88188531 +Pt 1.42684866 2.37373545 14.96037635 +Pt 4.28812614 2.3069526 15.23737769 +Pt 7.06948044 2.48950632 15.07478399 +Pt 2.85441169 4.69672482 14.88100425 +Pt 5.65770231 4.96494651 15.12896517 +Pt 8.48441133 4.80070154 14.86735572 +C 5.70675677 3.52773731 17.7171557 +C 5.73883051 4.97886431 17.21727442 +C 5.7457295 2.55803916 16.56019475 +H 4.79719175 3.33285726 18.30056066 +H 6.56477956 3.32788517 18.37438492 +H 4.88807383 5.55845282 17.57282755 +H 6.66819249 5.48047806 17.48927623 +N 6.96276919 -0.34813075 16.37448322 +C 6.63335696 0.22194919 17.58177772 +H 7.47886462 0.43436931 18.24643218 +H 5.79928255 -0.2753695 18.08895862 +H 6.13838077 1.32725844 17.27357888 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 281, +label = "CCC[Pt] + C=CC#[Pt] <=> CCC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88098e-17,'m^2/(molecule*s)'), n=1.65287, Ea=(250.543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01754, dn = +|- 0.00224067, dEa = +|- 0.0141117 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03274874 1.55512565 12.66796744 +Pt 2.82161697 1.56774568 12.56996542 +Pt 5.67536611 1.57118462 12.6508186 +Pt 1.40090692 4.02723802 12.57327503 +Pt 4.23649197 4.01915302 12.58353875 +Pt 7.07145321 3.99037224 12.63480023 +Pt 2.85204135 6.48352831 12.67175179 +Pt 5.62088283 6.48781713 12.64829479 +Pt 8.48209926 6.47210332 12.57027712 +Pt -0.06383998 -0.18980847 15.12190981 +Pt 2.83313496 -0.15362317 14.9132658 +Pt 5.57542232 -0.16239 14.93393842 +Pt 1.40783064 2.32924511 14.87851946 +Pt 4.19249395 2.30187847 14.9144274 +Pt 7.01965749 2.34636106 15.15031324 +Pt 2.77737072 4.71762984 14.92393036 +Pt 5.64567823 4.73616006 14.89880087 +Pt 8.47612627 4.77110154 14.93789021 +C 6.01430835 1.90699597 18.05388239 +C 6.3501698 2.01249132 19.55009918 +C 7.18573752 2.23756667 17.15136764 +H 5.62416944 0.91083961 17.81340053 +H 5.20031859 2.59839024 17.80495483 +H 7.11703158 1.29235312 19.84345662 +H 5.4618458 1.8093917 20.15422123 +H 6.71322761 3.01254844 19.80441161 +H 7.85406662 3.01009338 17.5515457 +H 7.95305864 1.23096704 17.21613382 +C 0.3247428 -0.57580401 18.21301616 +C 0.20062272 -1.89934023 18.4843017 +C 0.01194424 -0.00321535 16.9518497 +H 0.63916007 0.11015785 18.99696618 +H -0.16850558 -2.59180667 17.73817888 +H 0.44366302 -2.28231589 19.46883098 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 282, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.36815e-05,'m^2/(molecule*s)'), n=-0.417584, Ea=(235.183,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01034, dn = +|- 0.00132593, dEa = +|- 0.00835066 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00135647 1.67272668 12.63510139 +Pt 2.87858032 1.68604468 12.63975611 +Pt 5.6747795 1.66350757 12.62046031 +Pt 1.42966215 4.11175697 12.56414568 +Pt 4.29089961 4.10065912 12.66913815 +Pt 7.06250867 4.11407346 12.66784613 +Pt 2.85843106 6.55854878 12.58886483 +Pt 5.65170088 6.57232575 12.65900877 +Pt 8.50557772 6.57109704 12.60288581 +Pt 0.0671121 0.03228193 15.04573104 +Pt 2.84055413 0.06067291 14.94323723 +Pt 5.6127473 -0.0709391 14.91920172 +Pt 1.45587702 2.50864652 14.90679879 +Pt 4.25224782 2.44026537 15.170732 +Pt 7.11548572 2.60357332 15.05674326 +Pt 2.84862703 4.88188687 14.88118927 +Pt 5.68211479 5.05700781 15.18743296 +Pt 8.52315382 4.94176043 14.88726916 +C 5.59155036 3.64526749 17.74080241 +C 5.64293726 5.10374152 17.27701055 +C 5.60810216 2.72214227 16.55027586 +H 4.67545399 3.43351493 18.30697662 +H 6.44086591 3.40456322 18.39351076 +H 4.76388885 5.67445344 17.57399206 +H 6.55354393 5.61360358 17.59104267 +N 6.94165576 0.78493765 16.10359033 +H 6.25105873 1.44298338 16.86720657 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 283, +label = "CC=[Pt] + OC[Pt] <=> OC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.66821e-13,'m^2/(molecule*s)'), n=1.31328, Ea=(79.1967,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01552, dn = +|- 0.00198403, dEa = +|- 0.0124954 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03453029 1.64873012 12.56182009 +Pt 2.88445346 1.66869013 12.63145844 +Pt 5.67597026 1.66828282 12.64532634 +Pt 1.44672635 4.10492595 12.57518947 +Pt 4.30567745 4.09716158 12.67808081 +Pt 7.09543895 4.1191983 12.64740426 +Pt 2.85865377 6.55851588 12.57627297 +Pt 5.70030461 6.5202165 12.64973898 +Pt 8.52451375 6.56034989 12.59718378 +Pt 0.06161493 0.05715705 14.89316757 +Pt 2.90318372 0.04062953 14.92593993 +Pt 5.73843167 0.01925636 14.93354098 +Pt 1.46210567 2.48978979 14.91744814 +Pt 4.30110147 2.450842 15.15633675 +Pt 7.17277242 2.46675496 14.89562952 +Pt 2.87763201 4.94020907 14.89148917 +Pt 5.71201853 4.93457461 15.18193132 +Pt 8.58451233 4.94090035 14.92735619 +C 5.08697626 5.71328145 18.08786211 +C 5.79318417 4.81423887 17.12057907 +H 5.68405427 6.63426656 18.1677664 +H 4.08826175 6.00038403 17.75693143 +H 5.03628422 5.26285963 19.08492322 +H 6.68505391 4.31988638 17.51696853 +O 3.20876102 2.56889191 17.92182546 +C 4.37546012 2.51650102 17.19177495 +H 5.03219556 1.76619939 17.64111439 +H 4.97167574 3.54212857 17.31076738 +H 2.54029827 3.07481719 17.42275425 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 284, +label = "O=CC[Pt] + CC=[Pt] <=> CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.55259e-12,'m^2/(molecule*s)'), n=1.19258, Ea=(65.6399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00398, dn = +|- 0.00051224, dEa = +|- 0.00322607 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00615963 1.61273554 12.64206443 +Pt 2.8230052 1.65349414 12.57171073 +Pt 5.65362322 1.65648632 12.57529257 +Pt 1.41902124 4.10946996 12.56757972 +Pt 4.25578393 4.12829852 12.63961655 +Pt 7.05323897 4.12989475 12.59603414 +Pt 2.85234031 6.5767048 12.65681383 +Pt 5.62881048 6.54163845 12.69798718 +Pt 8.48932492 6.56229596 12.56496409 +Pt -0.03716901 0.09705638 15.22476851 +Pt 2.82689467 0.05649102 14.88512292 +Pt 5.61261808 0.05176379 14.9065808 +Pt 1.40881417 2.53626392 14.91369928 +Pt 4.20492958 2.48793392 14.89516757 +Pt 7.05711686 2.51450466 14.84890661 +Pt 2.78419173 4.95655652 14.92248136 +Pt 5.65104381 4.91032179 15.14439574 +Pt 8.48922784 4.96453099 14.88541537 +O 3.73183746 4.30841013 18.38905396 +C 5.85232135 4.69817499 17.24059485 +C 4.54089873 5.00402949 17.82817723 +H 6.58896658 5.4551965 17.51884686 +H 6.17460423 3.69488671 17.51425488 +H 4.28699953 6.14581209 17.66599105 +C -0.97026467 0.79826713 18.08749666 +C 0.07813921 0.28199222 17.14942471 +H -0.84528226 1.8889521 18.13325678 +H -1.98913965 0.58145728 17.76677308 +H -0.81020095 0.42018879 19.10369857 +H 1.09860732 0.38817345 17.53147724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 285, +label = "[Pt]CCC#[Pt] + [Pt]N=O <=> [Pt]=CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.17989e-07,'m^2/(molecule*s)'), n=0.310019, Ea=(205.175,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02217, dn = +|- 0.00282467, dEa = +|- 0.0177897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01456342 1.6646361 12.58246153 +Pt 2.87480764 1.6590469 12.59737455 +Pt 5.67470413 1.6521349 12.61295793 +Pt 1.45300627 4.09615699 12.60678638 +Pt 4.25673222 4.10665651 12.73772734 +Pt 7.04001326 4.08489822 12.66945761 +Pt 2.84884191 6.51193435 12.61750074 +Pt 5.67824362 6.51099751 12.60755598 +Pt 8.50944556 6.53429662 12.56115016 +Pt 0.05759246 0.02299662 14.85766183 +Pt 2.87998962 0.00480799 14.87046124 +Pt 5.68033705 -0.05039391 14.87301806 +Pt 1.44643513 2.40929007 14.87796625 +Pt 4.2338979 2.35940487 15.09170476 +Pt 7.18970213 2.35588779 15.09473313 +Pt 2.87079648 4.87524167 15.10961499 +Pt 5.74252317 4.96946091 15.22051016 +Pt 8.5410308 4.89210974 14.85807412 +C 5.71041168 3.58952313 17.58509183 +C 5.70735207 5.01762303 17.15478137 +C 5.7147795 2.99484227 16.18427291 +H 4.82985864 3.28827982 18.17667065 +H 6.60494263 3.32396041 18.16682747 +H 5.94619804 5.85843119 17.80553798 +H 3.66839328 5.54561961 17.46974977 +O 2.37724372 4.17267315 17.89733284 +N 2.8426813 4.99591301 17.10027411 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 286, +label = "[Pt]=CCC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73352e-13,'m^2/(molecule*s)'), n=1.75945, Ea=(170.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03642, dn = +|- 0.00460901, dEa = +|- 0.0290274 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,D} {12,D} +11 C u0 p0 c0 {9,D} {10,D} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02234356 1.67235369 12.65190356 +Pt 2.77329563 1.60820422 12.54946446 +Pt 5.72776971 1.62659239 12.57955318 +Pt 1.46505844 4.13460642 12.60763729 +Pt 4.27419453 4.21725159 12.54740811 +Pt 7.08890302 4.11868341 12.66088819 +Pt 2.84000028 6.56339571 12.76013119 +Pt 5.72333906 6.54430963 12.79511781 +Pt 8.51516811 6.58197886 12.63076807 +Pt 0.06944607 0.07868049 15.00344596 +Pt 2.89922418 0.08853467 15.16567912 +Pt 5.77278156 0.02288529 15.09295599 +Pt 1.41693267 2.49984769 14.90039834 +Pt 4.23275299 2.54939941 14.58991649 +Pt 7.1293887 2.48990892 15.15827372 +Pt 2.8827573 4.95466581 15.27240721 +Pt 5.84960559 4.96427543 15.32768649 +Pt 8.62090948 4.94904412 14.88529272 +C 4.96773304 3.22591886 17.23421023 +C 6.36369602 3.45081211 16.78677138 +C 4.26055744 3.84733686 16.10522491 +H 4.6999647 3.49348915 18.26050034 +H 4.65058885 1.86693924 17.09461253 +H 7.11616913 3.68824597 17.54094645 +O 4.37694095 -0.91169079 18.63560064 +C 4.38917038 -0.31247191 17.63081087 +C 4.40809176 0.52126505 16.57424197 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 287, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.46729e-16,'m^2/(molecule*s)'), n=1.58559, Ea=(122.118,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0189, dn = +|- 0.00241292, dEa = +|- 0.0151965 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02982499 1.64328306 12.65235549 +Pt 2.81029064 1.66957703 12.56514426 +Pt 5.64236599 1.66779089 12.59388566 +Pt 1.39418126 4.11546889 12.56026366 +Pt 4.24482407 4.14267658 12.64435926 +Pt 7.02813601 4.13621144 12.63293954 +Pt 2.82503773 6.59204606 12.64597772 +Pt 5.61460018 6.56666869 12.67838401 +Pt 8.47673249 6.56755955 12.57478734 +Pt -0.03801449 0.06260007 15.18619834 +Pt 2.81184021 0.07519493 14.87435456 +Pt 5.60107484 0.06559907 14.93970057 +Pt 1.37420381 2.53434167 14.89284897 +Pt 4.19181097 2.50359102 14.89692075 +Pt 7.01580915 2.52793202 14.93788349 +Pt 2.75236047 4.95875107 14.8948196 +Pt 5.63194979 4.94992349 15.17486324 +Pt 8.46219192 4.96565363 14.90978499 +C 4.05908861 3.62595441 18.37905054 +C 5.42391909 4.18971818 18.17983447 +C 5.81121913 5.18953497 17.3192016 +H 3.31447966 4.08099186 17.72463475 +H 4.05033828 2.54380966 18.19853568 +H 3.75185845 3.76438527 19.42452776 +H 6.20254159 3.78771872 18.83124538 +H 6.79296487 5.63423042 17.48022521 +C 0.49171028 0.93800239 18.10195455 +C -0.08333086 -0.08161692 17.1573095 +H -0.16871489 1.81648529 18.1088822 +H 1.48631243 1.27910681 17.80924872 +H 0.52496652 0.54329703 19.12455798 +H -0.98291665 -0.57740073 17.53736194 +H 0.73982996 -1.20678345 17.26607796 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 288, +label = "CCC(=O)[Pt] + vacantX <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45985e-08,'m^2/(molecule*s)'), n=-0.602991, Ea=(144.556,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06958, dn = +|- 0.00866676, dEa = +|- 0.054583 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07479789 1.6696061 12.56639468 +Pt 2.95097699 1.70436401 12.66485668 +Pt 5.70502336 1.70156612 12.67994048 +Pt 1.49410762 4.13382336 12.57945155 +Pt 4.32425303 4.10071064 12.67239059 +Pt 7.14948156 4.13210111 12.58148591 +Pt 2.90101283 6.58573963 12.58882695 +Pt 5.73494969 6.59378455 12.57400912 +Pt 8.57012544 6.5912897 12.58745974 +Pt 0.1599495 0.09745445 14.93337008 +Pt 2.98863616 0.07971013 14.91141438 +Pt 5.82593679 0.06748367 14.94307879 +Pt 1.54536304 2.5568185 14.87639015 +Pt 4.39591528 2.54438921 15.45729087 +Pt 7.27379387 2.52714454 14.87618125 +Pt 2.96737299 5.02896145 14.92336538 +Pt 5.82214159 5.04879377 14.88505638 +Pt 8.65096231 5.00455325 14.90786954 +O 6.04450463 3.37596035 17.84932717 +C 3.42997875 2.41052188 17.88368017 +C 3.90137519 1.29083406 18.76399992 +C 5.30413698 3.04614518 17.00751552 +H 2.51182476 2.21230381 17.33930788 +H 3.42646195 3.4092084 18.31254926 +H 4.8676321 1.48898502 19.22796981 +H 3.16596633 1.18732121 19.57554589 +H 3.93946846 0.33802916 18.23378429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 289, +label = "CC(C)[Pt] + ON[Pt] <=> ON=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.84592e-11,'m^2/(molecule*s)'), n=0.731117, Ea=(113.179,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01722, dn = +|- 0.00219945, dEa = +|- 0.0138521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *4 N u0 p1 c0 {12,S} {14,S} {16,S} +14 *3 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,S} {15,S} +14 *4 N u0 p1 c0 {13,S} {16,D} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01691676 1.63154712 12.64925541 +Pt 2.83346118 1.6353044 12.58733842 +Pt 5.68427575 1.63281389 12.64745365 +Pt 1.40142874 4.07629717 12.56820235 +Pt 4.26368284 4.07670897 12.56883496 +Pt 7.07972848 4.08271155 12.59539286 +Pt 2.83248051 6.53397512 12.60601917 +Pt 5.63519702 6.57906615 12.66255926 +Pt 8.52346059 6.57982554 12.65964419 +Pt 0.01344816 -0.06238511 15.06425566 +Pt 2.83707357 -0.00627719 14.97285847 +Pt 5.65512646 -0.06037193 15.06373972 +Pt 1.42136285 2.41739122 14.91943021 +Pt 4.25302641 2.4193827 14.91887751 +Pt 7.08363458 2.60255658 15.01825145 +Pt 2.83524264 4.7842175 14.86665691 +Pt 5.65477412 4.91676366 14.91790137 +Pt 8.51407899 4.91668478 14.9148301 +C 8.37052146 2.3603462 18.39423782 +C 5.7914447 2.39223708 18.3867776 +C 7.08603751 2.62977421 17.61336656 +H 8.38694486 3.01240587 19.27738636 +H 9.25983201 2.58101298 17.79857116 +H 8.43582134 1.32696289 18.7433037 +H 5.68481981 1.35432528 18.71186766 +H 5.7971982 3.02212775 19.28597942 +H 4.91101994 2.66093543 17.79752903 +H 7.10165757 3.6576673 17.24528834 +O 7.07991927 -0.74427927 17.60386648 +N 7.08079709 0.15646792 16.52662824 +H 7.08172859 1.43031855 16.89466498 +H 7.08577135 -1.64619315 17.19918122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 290, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00198955,'m^2/(molecule*s)'), n=-0.806494, Ea=(257.666,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04645, dn = +|- 0.00585024, dEa = +|- 0.0368446 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05452805 1.64190118 12.65840933 +Pt 2.83614253 1.63414232 12.58453124 +Pt 5.65985632 1.66058481 12.66104994 +Pt 1.43447561 4.08342897 12.56411074 +Pt 4.27095857 4.06507723 12.65966411 +Pt 7.07802605 4.08319717 12.63166525 +Pt 2.83885617 6.53894717 12.57922073 +Pt 5.6443579 6.48217511 12.65775582 +Pt 8.50319126 6.55228363 12.56321012 +Pt 0.02130303 0.00650131 14.97170137 +Pt 2.82044775 -0.04660274 14.8853878 +Pt 5.71921343 0.00808308 14.89608758 +Pt 1.37496704 2.45803757 14.88656299 +Pt 4.10655278 2.36570595 14.9964502 +Pt 7.1513282 2.47478743 15.15292523 +Pt 2.87133978 4.93938076 14.89513093 +Pt 5.72230516 4.94839604 15.1499614 +Pt 8.60277563 4.96195983 14.85771931 +N 6.30700182 3.63848641 16.53087693 +C 6.89737695 3.9831648 17.81537796 +H 7.84379263 4.52820152 17.70842842 +H 6.18928414 4.60637473 18.37305004 +H 7.07916768 3.06134223 18.37954597 +C 3.68591526 2.07710878 19.41937744 +C 3.92176754 2.24983134 18.12027302 +C 4.11961983 2.37013685 16.8743353 +H 3.11572632 2.79783281 19.99851544 +H 4.04525229 1.19933611 19.94984986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 291, +label = "O=CC[Pt] + OC=[Pt] <=> OC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01767e-12,'m^2/(molecule*s)'), n=1.25901, Ea=(40.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00895, dn = +|- 0.00114744, dEa = +|- 0.00722655 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01516977 1.59257036 12.6268045 +Pt 2.83562752 1.62712269 12.57579751 +Pt 5.66301744 1.62289187 12.58380067 +Pt 1.42594502 4.07667808 12.56443782 +Pt 4.27245571 4.09138479 12.6528605 +Pt 7.05996055 4.09614738 12.60613477 +Pt 2.8561676 6.5414668 12.64774664 +Pt 5.63846054 6.51368612 12.6911966 +Pt 8.49605463 6.53235072 12.568329 +Pt -0.01058614 0.01854657 15.18420805 +Pt 2.84984613 -0.00411648 14.89147954 +Pt 5.64432039 -0.02227418 14.93101709 +Pt 1.43431495 2.45313392 14.91777812 +Pt 4.23999328 2.41160578 14.92012229 +Pt 7.08842194 2.43285558 14.86130672 +Pt 2.809344 4.87978652 14.91128859 +Pt 5.679756 4.86112822 15.13694128 +Pt 8.52518366 4.88866768 14.88206581 +O 3.74732687 4.37115394 18.34405633 +C 5.95767174 4.75666671 17.24853069 +C 4.64619158 4.91672352 17.81190973 +H 6.60959238 5.59344049 17.49761333 +H 6.37770862 3.79476718 17.55632536 +H 4.35386584 6.28060987 17.51492046 +O -1.16314269 0.54748545 17.86491447 +C -0.05049064 0.10453334 17.20431641 +H 0.83098856 0.56696323 17.65996904 +H -1.96142437 0.31100609 17.34849518 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 292, +label = "[Pt]CCC#[Pt] + O=CO[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.01957e-10,'m^2/(molecule*s)'), n=1.78852, Ea=(173.187,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0314, dn = +|- 0.00398361, dEa = +|- 0.0250887 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00323687 1.65247025 12.60384729 +Pt 2.86697322 1.64678913 12.61280838 +Pt 5.67959641 1.63727387 12.62478701 +Pt 1.42077545 4.07960253 12.57735663 +Pt 4.28548686 4.0753686 12.6574874 +Pt 7.06200122 4.07948372 12.68095877 +Pt 2.85118711 6.53103426 12.57121458 +Pt 5.68353141 6.50600963 12.62329781 +Pt 8.50163941 6.5278964 12.57842371 +Pt 0.04336837 0.0079509 14.86814032 +Pt 2.88042197 0.00022248 14.91611425 +Pt 5.68907073 -0.06540789 14.8870333 +Pt 1.46400508 2.43208884 14.93976461 +Pt 4.24070123 2.39083038 15.087748 +Pt 7.1804872 2.37871236 15.07633316 +Pt 2.8223636 4.88268863 14.87644083 +Pt 5.68701814 4.97300839 15.22793086 +Pt 8.54699699 4.89227969 14.92261185 +C 5.74992161 3.53384996 17.6097547 +C 5.62467548 5.01827027 17.27729614 +C 5.72533772 3.07658209 16.1767409 +H 4.90236601 3.13525564 18.18110443 +H 6.67945015 3.25225935 18.11898277 +H 6.3471875 5.693305 17.74375012 +H 4.32843247 5.39552866 17.6303941 +O 3.22792113 5.46648959 18.1127609 +O 3.43808812 7.74453986 18.11379158 +C 2.82192009 6.70256259 18.30687834 +H 1.78158055 6.70803044 18.69179318 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 293, +label = "CC(=O)[Pt] + vacantX <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93928e-13,'m^2/(molecule*s)'), n=1.51028, Ea=(136.716,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06106, dn = +|- 0.00763611, dEa = +|- 0.048092 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00207893 1.61117213 12.63737964 +Pt 2.83871272 1.64261917 12.57554897 +Pt 5.67043864 1.62972187 12.59656252 +Pt 1.41180753 4.0775902 12.56848166 +Pt 4.27172432 4.09293178 12.63918801 +Pt 7.05737969 4.09665694 12.6479171 +Pt 2.85723371 6.54250777 12.63400434 +Pt 5.65858263 6.53266445 12.63385522 +Pt 8.50645468 6.52824609 12.57477112 +Pt 0.04119722 -0.06361247 15.07534268 +Pt 2.89911937 0.01264383 14.87415646 +Pt 5.67213526 -0.02078566 14.92608322 +Pt 1.43776938 2.43263074 14.9279034 +Pt 4.26297186 2.41662607 14.93641035 +Pt 7.08530907 2.42900696 14.9356396 +Pt 2.78803248 4.84757537 14.89918862 +Pt 5.66426418 4.90012732 15.10682876 +Pt 8.51929514 4.87152894 14.92805402 +O 5.7727876 4.71659199 18.02265087 +C 4.50707848 6.92334755 17.39006695 +C 5.47866167 5.22546206 17.00412371 +H 3.76674645 6.37739943 17.96670408 +H 5.35562958 7.29618384 17.95539784 +H 3.975002 7.83571722 17.00289042 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 294, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.97908e-13,'m^2/(molecule*s)'), n=1.05002, Ea=(94.4042,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01189, dn = +|- 0.00152324, dEa = +|- 0.00959333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03350326 1.59059903 12.64950326 +Pt 2.82619029 1.67690687 12.55785685 +Pt 5.66712256 1.64702332 12.56636762 +Pt 1.40648058 4.13698554 12.72608298 +Pt 4.23913384 4.12830316 12.65247093 +Pt 7.10211107 4.0771988 12.61691941 +Pt 2.85868646 6.54512772 12.6424792 +Pt 5.67241217 6.52643497 12.60388008 +Pt 8.51005531 6.51706058 12.59920454 +Pt 0.10625935 -0.06061342 15.13528718 +Pt 2.88914046 0.10052499 14.81304971 +Pt 5.68405479 0.04131785 14.88109458 +Pt 1.44425284 2.48423443 14.97484143 +Pt 4.25999797 2.46694328 14.87951709 +Pt 7.14698276 2.39273907 14.88807358 +Pt 2.78297405 4.94021396 15.12869547 +Pt 5.73772413 4.82458045 14.98694253 +Pt 8.4821498 4.95507183 15.20548718 +C 5.80689075 3.83511796 17.92897478 +C 7.51193027 5.47717968 17.09487842 +C 6.16778521 4.92390521 16.94886941 +H 4.93185983 3.25068996 17.65062053 +H 5.64583967 4.27726929 18.92126073 +H 6.65061944 3.13881453 18.01880723 +H 8.11873308 5.03061772 17.89028633 +H 7.58420388 6.56976412 17.11396041 +O 4.68691705 7.19351773 18.03893489 +C 3.25787087 5.50025277 17.09078285 +C 4.42570844 6.41923959 16.95162493 +H 3.43135353 4.58229861 17.64733294 +H 2.42414141 6.05266278 17.53695733 +H 5.27562068 7.9219821 17.77353647 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 295, +label = "N[Pt] + 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.80206e-06,'m^2/(molecule*s)'), n=-0.742738, Ea=(50.6456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04624, dn = +|- 0.00582357, dEa = +|- 0.0366767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 *2 O u0 p2 c0 {6,S} {7,S} {8,vdW} +6 H u0 p0 c0 {5,S} +7 *3 H u0 p0 c0 {5,S} +8 *1 X u0 p0 c0 {5,vdW} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 N u0 p1 c0 {5,S} {6,S} {7,S} {8,vdW} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {4,vdW} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05065878 1.67260437 12.61757421 +Pt 2.87645916 1.65925801 12.57136854 +Pt 5.73143246 1.6756933 12.58665844 +Pt 1.48481225 4.1177231 12.57790186 +Pt 4.31269129 4.13595783 12.61235463 +Pt 7.1311315 4.12889803 12.62410823 +Pt 2.8936539 6.57843998 12.6001692 +Pt 5.72110565 6.54198599 12.67692938 +Pt 8.5522574 6.58205842 12.5863761 +Pt 0.13482975 0.11450464 14.95806027 +Pt 2.98036602 0.12075348 14.94247878 +Pt 5.80859185 0.10751499 14.93030751 +Pt 1.56520524 2.55621058 14.93714265 +Pt 4.35655551 2.52301878 14.86322043 +Pt 7.24131673 2.55332769 14.96282262 +Pt 2.96328462 5.00709811 14.93560186 +Pt 5.80569723 5.03853663 15.07474878 +Pt 8.67870866 5.01959248 14.88139468 +N 6.12136159 4.36689333 16.9478208 +H 5.25215776 4.13389863 17.42598212 +H 6.62011485 5.05975011 17.50396777 +O 9.90673185 4.28233672 18.49406903 +H 9.52655153 5.12325523 18.78102192 +H 9.16771644 3.79609297 18.10228024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 296, +label = "CC(C)[Pt] + C#[Pt] <=> CC(C)=[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56021e-13,'m^2/(molecule*s)'), n=1.61299, Ea=(161.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01982, dn = +|- 0.002529, dEa = +|- 0.0159276 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,T} +13 H u0 p0 c0 {12,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,D} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02406125 1.62354084 12.65734236 +Pt 2.81442024 1.6259093 12.60012464 +Pt 5.6757006 1.63586599 12.64660548 +Pt 1.41741453 4.03240075 12.65530089 +Pt 4.23594358 4.06985942 12.59971494 +Pt 7.0644475 4.03722691 12.65280606 +Pt 2.8647192 6.52627739 12.65473506 +Pt 5.64551847 6.52064992 12.59676275 +Pt 8.5040581 6.50691019 12.54833452 +Pt -0.01625643 -0.02342842 15.08600268 +Pt 2.85823622 -0.06067519 14.87047147 +Pt 5.61956933 -0.04376268 14.88030536 +Pt 1.38994313 2.44315185 15.08673319 +Pt 4.19409997 2.43682104 14.93359019 +Pt 6.96546558 2.46050648 15.19567398 +Pt 2.8025942 4.88073084 14.96293546 +Pt 5.61063224 4.88956595 14.93553367 +Pt 8.46616669 4.89919057 14.90004485 +C 7.5603035 3.52400163 17.98577322 +C 6.37654466 1.283849 17.9654056 +C 7.19513676 2.29212885 17.1937203 +H 6.67642297 4.1740436 18.02383564 +H 8.36569933 4.09983327 17.52700678 +H 7.83564086 3.25984449 19.01321434 +H 6.36165645 0.29724427 17.49886085 +H 6.74076495 1.19526171 18.99569456 +H 5.33971164 1.64346693 17.99890392 +H 8.42006917 1.64101453 17.11363302 +C 0.87296068 1.10887441 16.47714456 +H 1.52291557 0.74390522 17.28157769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 297, +label = "CC(=O)[Pt] + OC[Pt] <=> OC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.67163e-20,'m^2/(molecule*s)'), n=2.46755, Ea=(125.883,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02576, dn = +|- 0.00327737, dEa = +|- 0.0206408 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04119368 1.62994459 12.5689636 +Pt 2.87076724 1.61293937 12.6094085 +Pt 5.68262236 1.62670207 12.57471627 +Pt 1.42167339 4.12780969 12.63039211 +Pt 4.29150319 4.11269496 12.63103186 +Pt 7.0927976 4.09685658 12.60272749 +Pt 2.86138555 6.54023584 12.58145544 +Pt 5.71333712 6.5299119 12.66556441 +Pt 8.50295499 6.53562352 12.696431 +Pt 0.05497781 -0.00329158 14.91086131 +Pt 2.87755243 0.11044714 15.11233123 +Pt 5.75594564 0.00984676 14.93857783 +Pt 1.49763023 2.49680852 14.87631763 +Pt 4.33916583 2.4959706 14.91566473 +Pt 7.14702675 2.40348413 14.85144398 +Pt 2.93607706 4.93212316 14.95995051 +Pt 5.76864082 4.88873644 15.13006934 +Pt 8.56575406 4.88240667 15.02895887 +O 7.84471845 4.60815047 17.06756504 +C 5.73615365 4.267861 18.19359815 +C 6.57421021 4.91184493 17.09856349 +H 5.64602697 3.19370798 18.01087349 +H 6.23993777 4.41841575 19.1545313 +H 4.73994403 4.71091683 18.22790888 +O 3.82617993 0.19399841 17.88628071 +C 2.75873826 0.15770749 17.08231831 +H 1.89954207 0.61197579 17.58276091 +H 2.22311978 -1.23269817 17.2038452 +H 4.62530875 -0.09233624 17.39523979 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 298, +label = "[Pt]C=CC=[Pt] + C[Pt] <=> [Pt]C=CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5517e-14,'m^2/(molecule*s)'), n=2.00804, Ea=(228.845,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05874, dn = +|- 0.00735413, dEa = +|- 0.0463161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03012738 1.62204814 12.67609573 +Pt 2.85329605 1.64559694 12.62383683 +Pt 5.66707135 1.63713113 12.62728774 +Pt 1.44257573 4.08985702 12.59275478 +Pt 4.27238767 4.09041386 12.62109008 +Pt 7.08732568 4.08630837 12.60796189 +Pt 2.85115967 6.53718717 12.65356553 +Pt 5.65748827 6.54150365 12.66743895 +Pt 8.49868263 6.55261485 12.57555511 +Pt -0.0163358 0.08931919 15.10000037 +Pt 2.84852921 0.04029731 14.9539268 +Pt 5.64687313 -0.0015565 14.94353563 +Pt 1.38266126 2.45552237 14.95592141 +Pt 4.18622632 2.38931864 15.03047948 +Pt 7.04113914 2.46207915 15.10576836 +Pt 2.79332726 4.85938986 14.99011493 +Pt 5.78973209 5.01529033 15.04624327 +Pt 8.564412 4.93017633 14.86273503 +C 4.74959487 3.39865199 16.86879131 +C 4.20492922 4.66334254 16.36472114 +C 6.19301814 3.57651788 16.56386221 +H 4.37768478 2.8851953 17.75780317 +H 6.8779828 3.8582823 17.36741493 +H 4.17082169 5.86199297 16.96788125 +C -0.01766275 -0.24751979 17.65446349 +H 0.06914727 0.81023822 17.40106916 +H 0.86293746 -0.54894677 18.22287316 +H -0.96129697 -0.42635729 18.1691718 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 299, +label = "[Pt]C=CC#[Pt] + CN[Pt] <=> CN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.27004e-06,'m^2/(molecule*s)'), n=-0.20547, Ea=(183.03,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02069, dn = +|- 0.00263825, dEa = +|- 0.0166157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00920358 1.66733646 12.62398364 +Pt 2.84781937 1.62349682 12.6232842 +Pt 5.69752411 1.68607574 12.62881005 +Pt 1.45947792 4.10829872 12.5597257 +Pt 4.29735753 4.10413281 12.63867525 +Pt 7.10395273 4.12106486 12.6301938 +Pt 2.87328128 6.55722671 12.56265157 +Pt 5.71499745 6.54639007 12.71273469 +Pt 8.50374342 6.58771797 12.62412068 +Pt 0.03265436 0.07090214 14.94291197 +Pt 2.83514706 0.06147445 15.16040067 +Pt 5.78236783 0.06635006 14.85963718 +Pt 1.45052186 2.525707 14.88309385 +Pt 4.23709154 2.507852 14.95840393 +Pt 7.20333068 2.59565255 15.10856088 +Pt 2.9105095 5.00021777 14.91785144 +Pt 5.74543541 4.93449071 15.12937863 +Pt 8.64754265 4.99527833 14.86356093 +C 5.562748 2.98379883 17.5002907 +C 6.46918114 3.78802375 16.70217018 +C 4.56100834 2.33247806 16.84649919 +H 5.73562491 2.8704118 18.57060448 +H 7.2537546 4.29473075 17.270071 +N 3.1815187 0.17850521 17.08527718 +C 2.07560912 0.24195753 18.02628976 +H 2.48690116 0.28972153 19.04275502 +H 1.41919182 1.11132742 17.8722725 +H 1.45513027 -0.65570249 17.93141057 +H 3.89973182 1.21864643 17.22009864 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 300, +label = "O=CC[Pt] + NN[Pt] <=> NN=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66361e-11,'m^2/(molecule*s)'), n=0.855712, Ea=(104.493,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04818, dn = +|- 0.00606293, dEa = +|- 0.0381842 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00322326 1.54006914 12.59607328 +Pt 2.8473048 1.55310539 12.60574459 +Pt 5.68274342 1.55686776 12.58868693 +Pt 1.44115943 4.06640177 12.57172223 +Pt 4.24639956 4.0182415 12.57554713 +Pt 7.1136237 4.01089258 12.56616572 +Pt 2.87278587 6.47452386 12.69676462 +Pt 5.67415862 6.4775666 12.61298929 +Pt 8.46833478 6.50390278 12.70534905 +Pt 0.11158835 -0.1395267 15.10424437 +Pt 2.90577238 -0.23954403 15.10479967 +Pt 5.73370989 -0.16887791 14.98771313 +Pt 1.44455236 2.36632454 14.82429505 +Pt 4.30765216 2.25337895 14.89296158 +Pt 7.13066474 2.26438538 14.93924849 +Pt 2.92699343 4.73846552 15.01545581 +Pt 5.72394533 4.64912774 14.83434433 +Pt 8.56531238 4.72351849 14.94302338 +O 3.28735993 4.1554383 17.39651281 +C 5.37817378 4.99568361 18.24929977 +C 3.97633266 4.8070889 18.2436507 +H 5.81345052 5.34288609 19.18660007 +H 5.99018496 4.27550961 17.70174806 +H 3.40980412 5.29942716 19.05482379 +N 1.75243326 0.80709732 17.63255099 +N 1.59587399 -0.17278274 16.7112093 +H 1.1472454 0.73179831 18.4427747 +H 1.9650658 1.74781269 17.3076146 +H 1.34081325 -1.20154008 17.37867189 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 301, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.77256e-08,'m^2/(molecule*s)'), n=0.513794, Ea=(180.34,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01372, dn = +|- 0.0017554, dEa = +|- 0.0110555 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03697821 1.69301144 12.57461378 +Pt 2.81731837 1.77353407 12.69133437 +Pt 5.5889641 1.6501803 12.56635375 +Pt 1.37644663 4.14718944 12.69324421 +Pt 4.27077501 4.14003357 12.66729975 +Pt 7.07937959 4.14119187 12.61273567 +Pt 2.81534101 6.5888948 12.568738 +Pt 5.66545384 6.56557848 12.61032129 +Pt 8.4698849 6.53099591 12.68355253 +Pt -0.00661463 0.10101091 14.86867269 +Pt 2.82782277 0.17990397 14.88249889 +Pt 5.64917444 0.02906983 14.9442445 +Pt 1.40915051 2.51264983 15.23684625 +Pt 4.23729125 2.5101212 15.231504 +Pt 7.0531862 2.40517599 14.75039084 +Pt 2.85304691 5.01848013 14.86964903 +Pt 5.66914409 5.11811315 15.10832733 +Pt 8.5637643 5.01774385 15.3911474 +C 6.59188546 3.84340385 17.24197698 +C 6.97883612 5.18796988 16.72214389 +C 5.8759407 3.26881033 16.07432241 +H 6.14670092 3.75955033 18.23820037 +H 6.99721164 6.02232299 17.42231318 +C 9.86189722 3.877458 18.03244759 +C 10.15391877 2.62435908 18.87415373 +C 9.15881303 3.5746372 16.72400177 +H 10.79548559 4.4058287 17.80493191 +H 9.24147078 4.57731605 18.60921803 +H 9.23546266 2.08368843 19.11488187 +H 10.6373113 2.90897453 19.81182402 +H 10.8211899 1.94767421 18.33643954 +H 7.8418616 3.27293071 17.21209337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 302, +label = "C=C[Pt] + CN=[Pt] <=> C=C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39864e-05,'m^2/(molecule*s)'), n=-0.194853, Ea=(177.236,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05311, dn = +|- 0.00666659, dEa = +|- 0.041986 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03060284 1.59187025 12.58830521 +Pt 2.8509842 1.59584685 12.58728152 +Pt 5.68327825 1.60332663 12.58166327 +Pt 1.43794792 4.11877952 12.55638664 +Pt 4.27553683 4.06936332 12.60713517 +Pt 7.09335147 4.06483472 12.60500634 +Pt 2.89096148 6.54924697 12.68600199 +Pt 5.68704833 6.4875383 12.65596894 +Pt 8.48209152 6.55222864 12.68926663 +Pt 0.05245818 -0.04580955 15.09363045 +Pt 2.86700961 -0.03495286 15.0908302 +Pt 5.711362 -0.05377185 14.97436849 +Pt 1.46852851 2.50428333 14.82742083 +Pt 4.27251034 2.36105352 14.88578305 +Pt 7.15589542 2.3515119 14.87549861 +Pt 2.87400277 4.85660049 14.95335802 +Pt 5.73515839 4.68218359 15.02581384 +Pt 8.56912058 4.8624606 14.94734524 +C 6.04750357 3.99246307 18.03645073 +C 5.83774158 4.77697637 16.99091145 +H 6.24275921 2.92434203 17.93024938 +H 6.03157994 4.39023766 19.0493767 +H 5.72918239 6.11867533 17.01220898 +N 5.70585332 7.32699754 16.61005774 +C 5.69716142 8.26295301 17.74303007 +H 6.58908314 8.09163039 18.35576525 +H 5.69119346 9.30599047 17.41137569 +H 4.80259325 8.07701376 18.34794631 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 303, +label = "OC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.45032e-14,'m^2/(molecule*s)'), n=1.63159, Ea=(114.46,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01098, dn = +|- 0.00140753, dEa = +|- 0.00886456 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02779591 1.62357899 12.61746871 +Pt 2.87266162 1.64037283 12.59585299 +Pt 5.68729061 1.6414517 12.61642712 +Pt 1.43468776 4.10121074 12.56629928 +Pt 4.28499305 4.10626304 12.60947487 +Pt 7.10449599 4.08218423 12.65245416 +Pt 2.8605775 6.56490662 12.64187402 +Pt 5.680625 6.52576887 12.67802604 +Pt 8.54867537 6.56297101 12.65313382 +Pt 0.13413617 -0.02283391 15.0910052 +Pt 2.87747443 0.00788256 14.95516423 +Pt 5.6373766 -0.02546402 15.09700752 +Pt 1.47305022 2.49026259 14.88349701 +Pt 4.22116098 2.48263826 14.98972996 +Pt 7.16349266 2.47947487 14.99558124 +Pt 2.82093199 4.91448594 14.8858632 +Pt 5.70645781 4.95019183 15.14811755 +Pt 8.55824998 4.93420882 14.93901176 +O 5.74738935 2.9446016 17.44211829 +C 5.61226366 3.28873074 16.21844133 +H 6.23530867 1.88145543 17.2955303 +O 8.41102275 -0.25693242 18.0880395 +C 7.94179605 0.1294938 17.06972141 +C 6.87620574 0.83860789 16.43116254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 304, +label = "O=CC[Pt] + N[Pt] <=> 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.80612e-13,'m^2/(molecule*s)'), n=1.68449, Ea=(72.603,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03762, dn = +|- 0.00475781, dEa = +|- 0.0299645 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {7,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03079445 1.64574329 12.64141216 +Pt 2.85534403 1.67694227 12.58156612 +Pt 5.68305125 1.67980797 12.57980447 +Pt 1.44109514 4.12209131 12.56721628 +Pt 4.2896446 4.1408745 12.64706475 +Pt 7.08027834 4.14637359 12.60489542 +Pt 2.86270229 6.58432418 12.61464376 +Pt 5.65899521 6.56767312 12.70232098 +Pt 8.50597099 6.57710537 12.56674972 +Pt 0.03645176 0.13976589 15.07239616 +Pt 2.89641683 0.10030635 14.90444687 +Pt 5.67527242 0.09442978 14.88619237 +Pt 1.48698674 2.57844306 14.93360601 +Pt 4.2758762 2.52453959 14.93694482 +Pt 7.12194816 2.56486048 14.87857648 +Pt 2.85604427 4.98005828 14.90228227 +Pt 5.71009936 4.95113948 15.16504897 +Pt 8.56034921 5.00166364 14.89131548 +O 3.96216088 4.18555515 18.46090016 +C 5.99538892 4.76685649 17.24280757 +C 4.67224895 4.97206987 17.88975704 +H 6.68397088 5.56904745 17.51779544 +H 6.39487373 3.77812273 17.48633132 +H 4.32289304 6.22323163 17.65988507 +N 8.39349651 0.10537624 17.1262876 +H 7.46883374 0.39584483 17.45285919 +H 9.08344894 0.71586861 17.57151467 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 305, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.44106e-12,'m^2/(molecule*s)'), n=0.808614, Ea=(166.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02849, dn = +|- 0.00361967, dEa = +|- 0.0227966 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06031657 1.62782298 12.6824108 +Pt 2.79469731 1.63262349 12.57971276 +Pt 5.66236201 1.61971352 12.65898988 +Pt 1.37795714 4.06584162 12.5643043 +Pt 4.24207125 4.06836941 12.55699586 +Pt 7.05607747 4.06772606 12.60929323 +Pt 2.809043 6.53261605 12.59466044 +Pt 5.60707571 6.58351505 12.66063274 +Pt 8.5018785 6.58436468 12.66684853 +Pt -0.02743447 -0.076849 15.08708531 +Pt 2.79485845 -0.00572365 14.97780281 +Pt 5.64118082 -0.09110063 15.08071577 +Pt 1.36092486 2.40123931 14.93436526 +Pt 4.1979321 2.39762828 14.88251369 +Pt 7.03532485 2.66585444 15.08393274 +Pt 2.79480765 4.76553452 14.83051115 +Pt 5.60476198 4.9341227 14.88850108 +Pt 8.47044351 4.93439706 14.89802035 +C 7.63925281 3.17670755 18.14059857 +C 6.99762604 4.46212136 18.70266457 +C 6.80294096 2.4953857 17.08511895 +H 8.65408369 3.37735632 17.78482787 +H 7.74073528 2.46059988 18.97401119 +H 6.91355513 5.23162194 17.93118186 +H 7.60497439 4.85770627 19.52170541 +H 5.99583446 4.25985705 19.09483554 +H 5.74176779 2.47816133 17.37044294 +H 7.04043811 1.22230459 16.9694775 +N 7.05951696 -0.02630917 16.57357592 +C 7.07905107 -0.92188858 17.73972865 +H 7.97802497 -0.71558332 18.33164706 +H 6.18764973 -0.73367126 18.34838082 +H 7.0884968 -1.97411901 17.43670109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 306, +label = "O=CC[Pt] + O=CC#[Pt] <=> O=CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94737e-19,'m^2/(molecule*s)'), n=2.74965, Ea=(248.786,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0346, dn = +|- 0.00438195, dEa = +|- 0.0275974 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,D} +9 C u0 p0 c0 {8,D} {10,S} {11,S} +10 *1 C u0 p0 c0 {9,S} {12,T} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01012746 1.62118555 12.63123643 +Pt 2.81732934 1.65867553 12.57013515 +Pt 5.64360884 1.65194849 12.58463993 +Pt 1.40442753 4.10156721 12.56540744 +Pt 4.24839027 4.12243535 12.64780236 +Pt 7.03886259 4.11844859 12.6185401 +Pt 2.83819854 6.57382384 12.66156224 +Pt 5.63498052 6.54263061 12.6568642 +Pt 8.48975088 6.55440089 12.57074783 +Pt -0.08131325 0.0344026 15.0961361 +Pt 2.82591352 0.0571532 14.86757242 +Pt 5.57629001 0.04742076 14.93639762 +Pt 1.37616167 2.51778726 14.91380347 +Pt 4.18290024 2.48006016 14.92310349 +Pt 7.01925518 2.50698553 14.881283 +Pt 2.73608843 4.91522961 14.92807202 +Pt 5.6255959 4.92832084 15.12765019 +Pt 8.46222427 4.94472127 14.90131373 +O 5.35317332 3.2790033 18.53524803 +C 5.64434176 5.12705142 17.12026913 +C 4.80466735 4.17755847 17.91925115 +H 6.63282079 5.31198247 17.55397166 +H 5.11444389 6.3275067 17.28883077 +H 3.70853282 4.31136954 17.90877526 +O -0.56828635 -0.23765334 19.21448899 +C -0.59534782 0.38027203 18.15487797 +C 0.12519841 -0.01803401 16.94932886 +H -1.1628205 1.3249379 18.02768133 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 307, +label = "CC=C[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.23075e-17,'m^2/(molecule*s)'), n=1.65241, Ea=(122.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02611, dn = +|- 0.00332071, dEa = +|- 0.0209137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03970567 1.63691116 12.64544988 +Pt 2.79663258 1.66369163 12.56596277 +Pt 5.63242926 1.66297799 12.58543536 +Pt 1.3861882 4.10837664 12.56575511 +Pt 4.23335816 4.13719449 12.64649666 +Pt 7.02011943 4.12549683 12.62867874 +Pt 2.81779096 6.58241916 12.64763749 +Pt 5.60568791 6.55325816 12.67013427 +Pt 8.46451283 6.56045546 12.56679871 +Pt -0.07066533 0.0530272 15.16117392 +Pt 2.77879542 0.06732166 14.86646419 +Pt 5.57070218 0.05684653 14.91395102 +Pt 1.33684378 2.52229132 14.90626294 +Pt 4.16158431 2.49564788 14.88695242 +Pt 6.98769992 2.51713479 14.93292669 +Pt 2.72671879 4.94894245 14.91360712 +Pt 5.59612134 4.9418674 15.17429892 +Pt 8.43098573 4.95874875 14.89893923 +C 4.08678533 3.55304271 18.36231812 +C 5.41912733 4.19735096 18.19676341 +C 5.79409219 5.16398691 17.29411015 +H 3.31896762 4.01028973 17.73617759 +H 4.13702283 2.48605918 18.10144298 +H 3.77710834 3.59875016 19.4130718 +H 6.18300599 3.88912539 18.91344985 +H 6.76796564 5.62445506 17.4575509 +C -1.08141832 -0.01142751 18.03515708 +C 0.06977167 0.05489961 17.1555163 +C -1.12168859 0.60647729 19.2366282 +H -1.93855249 -0.59447551 17.70781643 +H 0.89987086 0.65477353 17.54206079 +H 0.69270495 -1.21370325 17.24595685 +H -1.99125578 0.53149881 19.87923305 +H -0.29097951 1.20397387 19.59733671 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 308, +label = "CC(O)[Pt] + O=CC#[Pt] <=> CC(O)=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35084e-17,'m^2/(molecule*s)'), n=1.77546, Ea=(129.544,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02585, dn = +|- 0.00328825, dEa = +|- 0.0207093 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 C u0 p0 c0 {10,D} {12,S} {13,S} +12 *1 C u0 p0 c0 {11,S} {14,T} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {12,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02438704 1.62863116 12.64767454 +Pt 2.86326459 1.62615424 12.60727232 +Pt 5.71872741 1.63971259 12.65544355 +Pt 1.4566269 4.04660585 12.65107947 +Pt 4.27715157 4.07703065 12.59866197 +Pt 7.11046319 4.05011418 12.65161769 +Pt 2.89503672 6.53466663 12.65343112 +Pt 5.69120645 6.52658106 12.60733781 +Pt 8.5277881 6.52852979 12.57270741 +Pt 0.0287691 -0.03477392 15.06431838 +Pt 2.91379107 -0.0407569 14.95469268 +Pt 5.687733 -0.04067102 14.92098795 +Pt 1.48136872 2.45741251 15.05830464 +Pt 4.28741304 2.44439246 14.94489526 +Pt 7.05655721 2.45246433 15.16737384 +Pt 2.88545868 4.88444254 14.96213342 +Pt 5.70177013 4.88399963 14.93749935 +Pt 8.55104762 4.90984752 14.93322999 +O 7.62664017 3.51020652 17.83890789 +C 6.51715564 1.45172412 18.07696064 +C 7.3498581 2.35356394 17.19543165 +H 5.48934363 1.83240101 18.0874819 +H 6.90900005 1.48015065 19.09863689 +H 6.5128216 0.42637071 17.70994438 +H 8.50029275 1.67972836 17.02876401 +H 8.02689454 4.15693276 17.21390879 +O 10.03403382 -0.4256077 18.26170693 +C 10.32935348 0.56567652 17.61698126 +C 9.54234619 1.04095124 16.41504728 +H 11.15848274 1.23931177 17.90961177 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 309, +label = "O=CC[Pt] + [Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.42427e-10,'m^2/(molecule*s)'), n=0.839869, Ea=(91.5623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01143, dn = +|- 0.00146383, dEa = +|- 0.00921914 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05363261 1.62806049 12.59561798 +Pt 2.88059656 1.63373981 12.58030022 +Pt 5.72273301 1.62633349 12.5941422 +Pt 1.4634832 4.07718821 12.58085418 +Pt 4.31626846 4.08603533 12.62871528 +Pt 7.10241137 4.09853496 12.68302866 +Pt 2.8962344 6.5333133 12.59756295 +Pt 5.72170043 6.5235834 12.63447516 +Pt 8.55325666 6.53147622 12.59609924 +Pt 0.14370178 0.00190877 14.96827413 +Pt 3.01202991 0.01872839 14.91880143 +Pt 5.81794495 -0.01776393 14.94334245 +Pt 1.5693403 2.43320321 14.94751116 +Pt 4.38743357 2.41003764 14.91384406 +Pt 7.24857135 2.40294251 14.94840062 +Pt 2.93573739 4.87668191 14.91035779 +Pt 5.84722815 4.87057327 15.11606783 +Pt 8.67390114 4.88556234 14.94029029 +O 5.35942944 2.84592869 18.31976099 +C 5.78015703 5.01974837 17.41616697 +C 4.91218341 3.90100332 17.90545143 +H 5.50621897 5.95866187 17.91642629 +H 6.84282114 4.83625153 17.55711625 +H 3.82064919 4.10510753 17.91314849 +H 5.17998043 5.839278 16.29681923 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 310, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.20804e-07,'m^2/(molecule*s)'), n=0.070099, Ea=(62.2985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00494, dn = +|- 0.000635343, dEa = +|- 0.00400137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04711583 1.66223271 12.65482704 +Pt 2.80311652 1.63630273 12.58462359 +Pt 5.650273 1.63696085 12.60938564 +Pt 1.4099062 4.09565804 12.61276805 +Pt 4.22637054 4.10353975 12.63757007 +Pt 7.04786917 4.0850438 12.62064406 +Pt 2.80967595 6.51448935 12.66633617 +Pt 5.61429385 6.52235916 12.65015962 +Pt 8.4644438 6.55169671 12.57116288 +Pt -0.03422498 0.12398142 14.98225346 +Pt 2.7701147 0.00849887 14.92564872 +Pt 5.65062419 0.00491115 14.92423681 +Pt 1.33162273 2.50009398 14.98594872 +Pt 4.17558154 2.3056593 14.87965472 +Pt 7.00439517 2.52824943 15.1659032 +Pt 2.817261 5.06063286 15.11972757 +Pt 5.73863505 5.01791314 15.05843506 +Pt 8.50623144 4.97470256 14.87877577 +C 4.64967071 3.159174 16.94543578 +C 5.97433431 3.68284895 16.59834449 +C 3.58172654 3.69822795 16.1729986 +H 4.47507641 2.54044836 17.82441161 +H 6.65990659 3.89867638 17.42092516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 311, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.37638e-08,'m^2/(molecule*s)'), n=0.29959, Ea=(126.099,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04396, dn = +|- 0.00554255, dEa = +|- 0.0349068 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05429355 1.67988219 12.61680788 +Pt 2.79901731 1.69688111 12.63185352 +Pt 5.61329046 1.65692098 12.59341334 +Pt 1.3338148 4.1473493 12.6581918 +Pt 4.2170436 4.13914705 12.64490079 +Pt 7.02693112 4.11249195 12.64108532 +Pt 2.77500261 6.57928405 12.59514756 +Pt 5.63056965 6.5768203 12.65941361 +Pt 8.42224822 6.56292012 12.63183273 +Pt -0.10942498 0.06286793 14.93850027 +Pt 2.70199962 0.13506887 15.09318074 +Pt 5.57492402 -0.06728646 14.96280183 +Pt 1.32070831 2.50680273 14.94561601 +Pt 4.19658352 2.56340718 15.06422728 +Pt 7.03824009 2.39551502 14.99974933 +Pt 2.73991727 4.94486637 14.9320465 +Pt 5.54151745 5.09581445 15.03150239 +Pt 8.42005032 4.82670727 15.10416102 +C 6.0887975 4.30632836 17.03243147 +C 7.20302266 5.12367821 16.65045988 +C 5.87456638 3.00337615 16.47677425 +H 5.47474219 4.62774127 17.87576641 +H 7.44287163 5.94119819 17.32770505 +O 4.45703013 0.9923605 17.43320169 +C 4.22874133 0.81045111 16.16823151 +H 5.17789246 1.85387889 17.34852643 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 312, +label = "[Pt]C=CC#[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.77653e-08,'m^2/(molecule*s)'), n=0.685038, Ea=(189.022,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.027, dn = +|- 0.00343242, dEa = +|- 0.0216173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *3 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03437994 1.64018004 12.67125957 +Pt 2.80838369 1.62340062 12.57943928 +Pt 5.67117854 1.65197481 12.62306747 +Pt 1.41548561 4.07117841 12.60425404 +Pt 4.2656734 4.08984004 12.62563416 +Pt 7.06797734 4.08585317 12.6462862 +Pt 2.8672158 6.56195085 12.63426935 +Pt 5.64543293 6.51076793 12.67497924 +Pt 8.47302848 6.55192483 12.60781213 +Pt -0.0468591 -0.0195671 15.13765694 +Pt 2.86834263 -0.00214052 15.00755612 +Pt 5.69943141 0.0020254 14.91725337 +Pt 1.44017861 2.49335885 14.99209285 +Pt 4.27057449 2.46902422 14.89248978 +Pt 7.10835398 2.52715726 15.14559384 +Pt 2.84988999 4.94227141 14.918542 +Pt 5.73870191 4.90214039 15.16051636 +Pt 8.57477701 4.95296543 14.89009936 +C 5.28121401 3.0462141 17.52098521 +C 6.34746668 3.66370533 16.74980949 +C 4.25868226 2.45955936 16.82919555 +H 5.32293707 3.0673517 18.6101861 +H 7.14231099 4.11442184 17.34799518 +C 0.2509386 0.31073862 18.2034751 +C 0.75887416 0.50274005 16.9737814 +C 1.93537293 1.12495636 16.47177309 +H -0.70419018 -0.17240984 18.36652197 +H 0.80106538 0.65675794 19.07529636 +H 2.95407078 1.71147379 17.06641345 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 313, +label = "O=CC=[Pt] + OC#[Pt] <=> O=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.95355e-08,'m^2/(molecule*s)'), n=0.400591, Ea=(61.9318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03346, dn = +|- 0.0042409, dEa = +|- 0.0267091 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.022484 1.66160323 12.59332178 +Pt 2.8343418 1.63818176 12.61484577 +Pt 5.68001273 1.63183609 12.56525528 +Pt 1.46266285 4.06910681 12.69391139 +Pt 4.26929102 4.10341331 12.64927621 +Pt 7.06452187 4.10775531 12.63846329 +Pt 2.84859081 6.5160922 12.62546971 +Pt 5.67689067 6.53053764 12.63063792 +Pt 8.4990538 6.52979426 12.5944424 +Pt -0.03119654 0.04023592 14.93093137 +Pt 2.90808297 -0.00698278 14.99047452 +Pt 5.67199989 0.02271473 14.8905356 +Pt 1.42578835 2.45349142 15.15150909 +Pt 4.30235745 2.46217253 14.88381605 +Pt 7.06347441 2.48613535 14.91588662 +Pt 2.82564372 4.89254695 15.06897131 +Pt 5.69547342 4.90150908 15.1334909 +Pt 8.50926288 4.89358876 14.94200573 +O 3.01138862 4.98385255 17.17721875 +C 4.17704826 4.91320236 17.72872833 +C 5.43462651 5.04753378 17.14716339 +H 4.1287776 4.81970707 18.8226631 +H 6.28237202 4.72895604 17.75432207 +O 1.37820714 0.40410862 17.43691115 +C 1.43367556 0.72589446 16.19291372 +H 1.27084052 -0.71678556 17.47265626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 314, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28589e-08,'m^2/(molecule*s)'), n=0.149408, Ea=(168.956,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03681, dn = +|- 0.00465765, dEa = +|- 0.0293338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00800524 1.53563409 12.6037214 +Pt 2.82531622 1.54734855 12.58151658 +Pt 5.66631794 1.55202307 12.57981489 +Pt 1.43821302 4.00979686 12.6063591 +Pt 4.26305627 4.00877921 12.6633981 +Pt 7.03708908 4.02374367 12.65888824 +Pt 2.84431201 6.45093358 12.62614706 +Pt 5.64917184 6.43888066 12.65927689 +Pt 8.48601703 6.45467691 12.57893019 +Pt 4.521e-05 -0.10256378 15.08209045 +Pt 2.84421594 -0.19363386 14.92540002 +Pt 5.64126125 -0.19016452 14.90745254 +Pt 1.42363523 2.26806039 14.94241647 +Pt 4.23992902 2.1945539 14.91087196 +Pt 7.09413181 2.24580642 14.90647065 +Pt 2.82285676 4.69667693 15.01462632 +Pt 5.65321223 4.64763731 15.21040617 +Pt 8.51759991 4.71786167 14.90070996 +O 4.72709507 3.76827521 19.56661736 +C 6.06977531 4.57830678 17.75977879 +C 5.39810203 4.66840158 19.08829784 +H 6.83860864 5.3320123 17.61237376 +H 6.3693553 3.55699855 17.53598744 +H 5.56823011 5.61006983 19.64188972 +O 3.87626577 7.10150532 17.94159995 +C 4.23486738 5.02287225 16.68601801 +C 4.07652255 6.47459386 16.93340379 +H 3.74735249 4.3424971 17.38430923 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 315, +label = "C=C(C)[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.95108e-20,'m^2/(molecule*s)'), n=2.71075, Ea=(74.835,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01889, dn = +|- 0.00241095, dEa = +|- 0.0151841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00084552 1.60219917 12.63980726 +Pt 2.81086729 1.66983259 12.55829963 +Pt 5.64680925 1.63597132 12.57270659 +Pt 1.36925303 4.12410274 12.65080563 +Pt 4.25001125 4.12416192 12.64520381 +Pt 7.06857976 4.10027672 12.62018413 +Pt 2.85245427 6.56422366 12.67181564 +Pt 5.63799906 6.53708987 12.65786054 +Pt 8.49754396 6.52601314 12.60056279 +Pt 0.05309978 -0.01828173 15.20059182 +Pt 2.86138832 0.07239024 14.82780431 +Pt 5.64062505 0.02018366 14.93159103 +Pt 1.39525301 2.50643216 14.9258736 +Pt 4.21365747 2.46005251 14.89552408 +Pt 7.06354584 2.43070184 14.86820262 +Pt 2.76455485 4.91224277 14.95156414 +Pt 5.63551353 4.86194121 15.08476064 +Pt 8.41073354 4.94403369 15.1867591 +C 5.50392389 3.9916576 18.02979872 +C 7.58890777 5.20947697 17.13256438 +C 6.11081604 4.99065517 17.06224396 +H 5.96896494 3.01285296 17.86407492 +H 4.42744116 3.89396138 17.90438936 +H 5.71379344 4.29600927 19.06323663 +H 8.09140043 4.46313275 17.75675148 +H 7.89037695 6.21861756 17.42397547 +O -1.37601094 -1.26590531 18.29836464 +C 0.43215008 -0.09482029 17.1367674 +C -0.71942615 -0.26810664 18.0625328 +H 1.17989882 0.62241333 17.49447151 +H 1.2332329 -1.28008196 17.25640942 +H -0.95774991 0.70123048 18.56578322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 316, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.84586e-08,'m^2/(molecule*s)'), n=0.796216, Ea=(173.488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03801, dn = +|- 0.00480575, dEa = +|- 0.0302665 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05684841 1.63695218 12.64866349 +Pt 2.76119484 1.59715879 12.55812627 +Pt 5.64807471 1.62744838 12.59691603 +Pt 1.40933259 4.07582297 12.57065571 +Pt 4.24377519 4.17951146 12.56102462 +Pt 7.03189239 4.08004453 12.63026109 +Pt 2.78052631 6.57758052 12.68403938 +Pt 5.68990387 6.53275639 12.80271129 +Pt 8.46482621 6.54405838 12.61126121 +Pt -0.01148823 -0.02360905 15.0089478 +Pt 2.85322496 -0.00201477 15.17264523 +Pt 5.67799601 -0.06878094 15.05533093 +Pt 1.34910966 2.42419159 14.9374316 +Pt 4.10966291 2.53852859 14.68397338 +Pt 6.99696836 2.41771619 15.08916484 +Pt 2.79334543 4.89681513 14.95060229 +Pt 5.65665992 4.84408789 15.22905377 +Pt 8.49163364 4.83576557 14.84756945 +C 5.02805442 2.82477357 17.50815676 +C 6.05686793 3.48230026 16.73113575 +H 5.32202743 2.62121256 18.54346719 +H 4.02118329 3.24174003 17.44633953 +H 4.69096823 1.57397372 17.02439213 +H 6.96876871 3.72017969 17.28982594 +N 4.38798694 0.34015568 16.58523596 +C 4.37830427 -0.5105386 17.78960801 +H 5.29521718 -0.32786981 18.36120561 +H 3.51281926 -0.24131225 18.40588749 +H 4.32417002 -1.57263689 17.54050052 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 317, +label = "C=C(C)[Pt] + N[Pt] <=> CC(=C)N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.45144e-12,'m^2/(molecule*s)'), n=1.25338, Ea=(94.8312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03475, dn = +|- 0.00440107, dEa = +|- 0.0277178 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03353439 1.62045702 12.65939807 +Pt 2.80254148 1.66454166 12.56426495 +Pt 5.63731804 1.65464438 12.58989735 +Pt 1.37480879 4.09524718 12.57424617 +Pt 4.2408577 4.12276218 12.64358028 +Pt 7.02880063 4.11483573 12.64412224 +Pt 2.82112796 6.57006146 12.63542611 +Pt 5.624308 6.54100411 12.64962275 +Pt 8.47576182 6.54412076 12.57737225 +Pt -0.04096169 0.03146971 15.09443986 +Pt 2.80875507 0.06478169 14.84692149 +Pt 5.59481254 0.03669613 14.92505611 +Pt 1.35981666 2.50493316 14.93275728 +Pt 4.17994049 2.47442493 14.91446799 +Pt 7.00608264 2.48949563 14.94474541 +Pt 2.73104778 4.91857325 14.88451132 +Pt 5.59402885 4.9250336 15.16835527 +Pt 8.42673382 4.93058137 14.95542451 +C 4.62386171 4.26598043 17.99480907 +C 6.79194825 5.50299346 17.73804336 +C 5.58344562 5.12238844 17.20297948 +H 4.91587769 3.21379945 17.90528378 +H 3.60055682 4.34126546 17.62498269 +H 4.64027345 4.54835126 19.05243092 +H 7.1336616 5.05071389 18.66783189 +H 7.41457386 6.28082976 17.31312143 +N 0.18162111 -0.33072925 17.07618175 +H -0.70502337 -0.44165516 17.56885999 +H 0.74193035 0.37832282 17.5472351 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 318, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56701e-19,'m^2/(molecule*s)'), n=2.20598, Ea=(114.803,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01065, dn = +|- 0.00136484, dEa = +|- 0.00859575 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03847739 1.59552128 12.61374936 +Pt 2.84858321 1.6488639 12.56594947 +Pt 5.69238463 1.62213092 12.57696638 +Pt 1.38828534 4.13957021 12.62654351 +Pt 4.27806652 4.11572628 12.60527783 +Pt 7.10227301 4.08495905 12.62523307 +Pt 2.88651237 6.55543734 12.65615049 +Pt 5.69242643 6.52855848 12.62149639 +Pt 8.5078316 6.54964015 12.67831129 +Pt 0.14100934 -0.07270578 15.16771595 +Pt 2.98336549 0.07806848 14.91507134 +Pt 5.77857389 -0.00937175 14.97051731 +Pt 1.44933019 2.51825714 14.86902564 +Pt 4.31998218 2.46883693 14.85507159 +Pt 7.16198363 2.37297374 14.88659243 +Pt 2.82984547 4.89947915 14.94357428 +Pt 5.69531344 4.85028391 15.02597545 +Pt 8.4786721 4.89302833 15.19485859 +C 5.30252335 4.20841578 17.96893694 +C 7.57197096 5.04703349 17.11802276 +C 6.0950985 5.00911171 16.96880516 +H 5.59700627 3.1516194 17.89935159 +H 4.22725019 4.26116191 17.79856957 +H 5.52394999 4.54132091 18.99043663 +H 7.94639632 4.20501922 17.71033531 +H 7.96879151 5.9930293 17.48920193 +O 6.50533299 7.69349458 16.99007324 +C 4.49220528 7.24447826 18.21139538 +C 5.38043981 7.08265908 16.99007133 +H 5.07391512 7.07245643 19.12204856 +H 4.12638526 8.27718393 18.22077 +H 3.63359579 6.57575048 18.17916162 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 319, +label = "O=CC[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.53928e-14,'m^2/(molecule*s)'), n=1.69366, Ea=(24.9047,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04959, dn = +|- 0.00623594, dEa = +|- 0.0392738 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00475973 1.5789558 12.638863 +Pt 2.83206166 1.60710542 12.5754961 +Pt 5.66610139 1.59498548 12.59829306 +Pt 1.40274668 4.04704796 12.56783727 +Pt 4.2680225 4.05043709 12.63097882 +Pt 7.04646253 4.05804082 12.65496657 +Pt 2.86973824 6.5150897 12.66061215 +Pt 5.65559165 6.49883718 12.6255438 +Pt 8.50773655 6.49608863 12.57339416 +Pt -0.02479173 -0.07475557 15.11442584 +Pt 2.86012396 -0.06867446 14.86180909 +Pt 5.62957147 -0.08513524 14.92373408 +Pt 1.42265545 2.38115547 14.92928371 +Pt 4.24387085 2.35269799 14.93679211 +Pt 7.06078017 2.37962121 14.95077584 +Pt 2.7862052 4.77078651 14.88059315 +Pt 5.65909996 4.83176341 15.10356579 +Pt 8.49345249 4.80875252 14.93359682 +O 3.32410801 6.2733377 17.96200214 +C 5.42121453 5.31332076 17.12276996 +C 4.26685724 6.23452683 17.23170232 +H 6.3377818 5.82457571 17.42807918 +H 5.23338094 4.4198746 17.7216965 +H 4.59014464 7.60143954 16.68388669 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 320, +label = "ON=[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.85834e-13,'m^2/(molecule*s)'), n=1.38154, Ea=(119.477,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03516, dn = +|- 0.00445195, dEa = +|- 0.0280383 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,D} +7 C u0 p0 c0 {5,D} {6,D} +8 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {5,S} +8 *6 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00048137 1.61799726 12.59936045 +Pt 2.812217 1.64895684 12.5740294 +Pt 5.63112081 1.63072488 12.61577259 +Pt 1.43208052 4.09927764 12.59904294 +Pt 4.25531445 4.12105558 12.67613066 +Pt 7.0452361 4.1082033 12.58166528 +Pt 2.80303982 6.55775233 12.61583173 +Pt 5.63899292 6.51796216 12.67521451 +Pt 8.48513207 6.57211397 12.61358976 +Pt -0.05040804 0.10594448 15.02447343 +Pt 2.76363564 0.07168326 14.91444778 +Pt 5.50620836 0.09799526 15.10338601 +Pt 1.34693917 2.49686503 14.92552996 +Pt 4.15425661 2.48289631 14.91922978 +Pt 7.04413581 2.50151287 14.86441349 +Pt 2.72083601 4.90249065 15.02374223 +Pt 5.63124331 4.92732549 15.14801358 +Pt 8.43929079 4.91833565 14.86247743 +O 4.91264949 5.3435605 17.82558523 +N 5.78507477 4.83889887 17.04320058 +H 4.10099283 5.81284846 17.29081735 +O 9.99564292 7.30289402 18.10581199 +C 10.41853446 7.06298056 17.02163096 +C 11.49154907 6.44665241 16.28018648 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 321, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52306e-13,'m^2/(molecule*s)'), n=1.50037, Ea=(254.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06889, dn = +|- 0.00858352, dEa = +|- 0.0540588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02454787 1.62926655 12.71472495 +Pt 2.84691574 1.6643102 12.62849618 +Pt 5.66113407 1.65616147 12.63895098 +Pt 1.41065097 4.08905293 12.57540732 +Pt 4.24355393 4.09703372 12.59988031 +Pt 7.08763679 4.08540705 12.59191589 +Pt 2.85110686 6.57416441 12.64854569 +Pt 5.64343898 6.57850277 12.65395914 +Pt 8.49364693 6.55367132 12.5762918 +Pt 0.00478101 0.01442879 15.24648188 +Pt 2.85210177 0.04079554 14.9322933 +Pt 5.63789025 -0.0090486 14.94146303 +Pt 1.42559742 2.49635134 14.95538217 +Pt 4.20717216 2.46616582 15.09897261 +Pt 7.10236937 2.47168222 15.09903229 +Pt 2.78421957 4.93571785 14.89632038 +Pt 5.6950379 4.95056126 14.90705722 +Pt 8.52777788 4.94802077 14.92491999 +C 5.66290836 3.57620786 17.60497081 +C 4.87118157 5.58412225 17.89732236 +C 5.62694691 3.37065622 16.19037743 +H 4.94141788 3.04975779 18.22561729 +H 6.63153449 3.75555642 18.06300763 +H 5.8167286 5.80789282 17.43335568 +H 4.04479424 5.12679878 17.38004109 +H 4.8050868 5.67287669 18.97792557 +O -1.16757161 0.24610816 17.92996281 +C -0.01189523 0.01971341 17.2568546 +H 0.78954526 0.58020829 17.74197731 +H -1.92449193 -0.05108768 17.38129104 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 322, +label = "CCC(=O)[Pt] + CC[Pt] <=> CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.26116e-16,'m^2/(molecule*s)'), n=1.14375, Ea=(204.323,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01246, dn = +|- 0.00159574, dEa = +|- 0.0100499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {12,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *2 C u0 p0 c0 {9,D} {10,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0482811 1.69589743 12.62122415 +Pt 2.92643894 1.69749172 12.64182838 +Pt 5.7074699 1.69169349 12.64890514 +Pt 1.49341696 4.12821013 12.5854719 +Pt 4.31815807 4.07383784 12.69490018 +Pt 7.14739645 4.11851561 12.58983833 +Pt 2.90613284 6.56871066 12.57878079 +Pt 5.71695653 6.59657143 12.55297677 +Pt 8.5600543 6.58034721 12.56567578 +Pt 0.1676375 0.09972417 14.93256835 +Pt 2.98463677 0.09101137 14.86607109 +Pt 5.81952114 0.07917424 14.87091486 +Pt 1.58483233 2.57130532 14.92261293 +Pt 4.425988 2.65125368 15.41126254 +Pt 7.27624578 2.51842115 14.96403994 +Pt 2.96547781 5.03909633 14.94637757 +Pt 5.8258433 5.07351677 14.84845189 +Pt 8.66625553 5.01294215 14.89941164 +O 6.62581079 2.77315617 17.17191228 +C 5.05849323 4.37681121 17.99910569 +C 5.53413946 4.27873235 19.45887192 +C 5.42621311 3.15967399 17.14977086 +H 3.99154396 4.58570859 17.92830657 +H 5.57561079 5.22039345 17.5169287 +H 6.61137495 4.11273003 19.50663349 +H 5.30487925 5.21257315 19.97741653 +H 5.03734442 3.4688389 19.99774386 +C 2.79691711 2.09026814 18.34455793 +C 4.11085881 1.67368379 17.71944242 +H 1.98757887 2.16536365 17.6161768 +H 2.85240545 3.03040765 18.8925182 +H 2.51399559 1.31444084 19.07094812 +H 4.04779813 0.74616663 17.15112431 +H 4.91030152 1.53823062 18.44797394 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 323, +label = "C=C=C=[Pt] + N=[Pt] <=> N#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.76068e-08,'m^2/(molecule*s)'), n=0.562707, Ea=(219.451,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00812, dn = +|- 0.00104192, dEa = +|- 0.00656201 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0006257 1.59336453 12.66984486 +Pt 2.85908344 1.61418029 12.57199349 +Pt 5.71153806 1.61240164 12.62311048 +Pt 1.41398243 4.09831484 12.61348024 +Pt 4.27274378 4.08252097 12.61069673 +Pt 7.10804479 4.04951542 12.62731029 +Pt 2.88218065 6.5318751 12.65912122 +Pt 5.67981068 6.52950285 12.60913643 +Pt 8.52561066 6.5173444 12.63126598 +Pt 0.01558028 -0.05018385 15.20982817 +Pt 2.91615036 0.06870219 14.95869797 +Pt 5.7160813 -0.04673512 14.96209457 +Pt 1.46394341 2.4650648 14.88717484 +Pt 4.27530389 2.41903914 14.87509971 +Pt 7.12677859 2.31274619 15.10542389 +Pt 2.82870095 4.85617296 14.95902332 +Pt 5.65372405 4.80074352 14.97350898 +Pt 8.54924381 4.89049208 15.09818595 +C 7.11840645 2.59154093 18.1954473 +C 7.1341447 3.16491618 16.98163763 +C 7.18656352 4.49155912 16.50714111 +H 7.12976656 3.21542519 19.08437349 +H 7.1074289 1.51787162 18.32663 +N 5.88891567 6.52629877 16.15571428 +H 6.4928741 5.75561602 16.89947276 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 324, +label = "CC(O)[Pt] + CC[Pt] <=> CC(O)=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.47657e-15,'m^2/(molecule*s)'), n=1.53992, Ea=(157.859,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0257, dn = +|- 0.00326992, dEa = +|- 0.0205938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {16,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {17,S} +11 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04077038 1.67166467 12.6522662 +Pt 2.80637271 1.66484835 12.5772395 +Pt 5.65561006 1.68310751 12.65563063 +Pt 1.39008301 4.11861444 12.5890221 +Pt 4.22109571 4.11905705 12.59858238 +Pt 7.04844262 4.08565746 12.66206892 +Pt 2.81401513 6.57634039 12.61485407 +Pt 5.63650121 6.56532735 12.59011631 +Pt 8.47481075 6.56643596 12.57302365 +Pt -0.05696316 0.04011902 14.97296884 +Pt 2.77131002 0.06458133 14.8998919 +Pt 5.58394562 0.05260035 14.92681685 +Pt 1.37146772 2.51938606 14.91987206 +Pt 4.16847408 2.5177462 14.92939691 +Pt 7.0140788 2.4960442 15.21169584 +Pt 2.76378859 4.96341913 14.93994461 +Pt 5.59386893 4.96835443 14.94452665 +Pt 8.43097602 4.97893968 14.91888863 +O 7.94613109 3.35615269 17.8662445 +C 5.91734909 2.18311824 18.09974321 +C 7.18218855 2.35239993 17.28796193 +H 5.2911574 3.07530072 18.00985447 +H 6.18115633 2.05772966 19.15721712 +H 5.34816939 1.31591104 17.76414475 +H 7.78525095 1.35078802 17.27843819 +H 8.72459715 3.52543478 17.29978987 +C -0.65927159 -0.87924827 18.63366183 +C 0.29276213 0.08122395 18.02897788 +H -1.49644489 -0.39910191 19.14284559 +H -0.10860289 -1.44948278 19.40420894 +H -1.03266605 -1.60579109 17.90899352 +H 1.05025584 -0.30467043 17.35669372 +H 0.60414413 0.94930099 18.60412419 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 325, +label = "[Pt]=CCC#[Pt] + C=C=[Pt] <=> C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.02028e-07,'m^2/(molecule*s)'), n=0.820418, Ea=(222.578,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05609, dn = +|- 0.00703148, dEa = +|- 0.0442841 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01207785 1.667657 12.64783961 +Pt 2.83686371 1.63388185 12.53214905 +Pt 5.75767821 1.62829262 12.59419179 +Pt 1.4914433 4.13038954 12.61145201 +Pt 4.28003944 4.17484131 12.58273495 +Pt 7.12501329 4.12917573 12.64995558 +Pt 2.83089029 6.55877531 12.8228666 +Pt 5.68302472 6.52923549 12.66832857 +Pt 8.56428456 6.58248058 12.60614745 +Pt 0.15067964 0.11041449 14.98782114 +Pt 2.94885002 0.06016333 14.88360557 +Pt 5.82897999 0.12188456 15.31531437 +Pt 1.53515675 2.51681838 14.90196327 +Pt 4.29457541 2.46714883 14.67748171 +Pt 7.28652338 2.5637823 15.0937376 +Pt 3.01999526 4.97005884 15.35421545 +Pt 5.91951194 4.99249302 15.23309643 +Pt 8.75734803 5.04597309 14.89479615 +C 5.2631202 3.28823396 17.24427575 +C 6.6167348 3.60725445 16.69813856 +C 4.42588953 3.7952335 16.11778755 +H 5.03119726 3.62507724 18.26069308 +H 5.20175056 1.99695344 17.28139009 +H 7.38024043 3.94327104 17.40066067 +C 5.51770557 0.03719991 18.38233126 +C 5.48750846 0.56174651 17.16595522 +H 5.26427594 0.59995494 19.27477617 +H 5.81695298 -1.0014151 18.51447034 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 326, +label = "[Pt]C=CC#[Pt] + O=CC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.13239e-12,'m^2/(molecule*s)'), n=0.528743, Ea=(143.881,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01566, dn = +|- 0.00200161, dEa = +|- 0.0126061 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03639758 1.6228637 12.67549514 +Pt 2.81710884 1.61361866 12.58204319 +Pt 5.66764973 1.64886149 12.65618392 +Pt 1.43280877 4.05394349 12.59309732 +Pt 4.27319843 4.05769527 12.65558122 +Pt 7.07293459 4.06698641 12.65181921 +Pt 2.87034264 6.54591579 12.61167818 +Pt 5.64614998 6.49126408 12.66833911 +Pt 8.49022127 6.54584116 12.58930223 +Pt 0.01170072 -0.01576544 15.18092907 +Pt 2.90429649 -0.08768356 14.97159788 +Pt 5.7443587 -0.0202369 14.90179258 +Pt 1.39886461 2.50974586 15.00033936 +Pt 4.20279695 2.40279442 14.96616588 +Pt 7.09882337 2.51690259 15.20005118 +Pt 2.87542808 4.94696126 14.90431036 +Pt 5.73646523 4.86231021 15.18727066 +Pt 8.5906756 4.93283884 14.86622436 +C 5.30594136 3.05203828 17.58875215 +C 6.36658573 3.67328365 16.79087384 +C 4.34622553 2.46364159 16.83876837 +H 5.32733501 3.07588781 18.67471511 +H 7.1535411 4.13943693 17.38857961 +O 1.66376966 0.48889668 18.54903938 +C 2.06595346 0.975055 17.52689589 +C 1.56834622 0.86799892 16.12441299 +H 3.07432652 1.66719787 17.49357585 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 327, +label = "C=C(C)[Pt] + O=C=[Pt] <=> C=C=[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.72482e-14,'m^2/(molecule*s)'), n=1.48607, Ea=(281.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01528, dn = +|- 0.00195372, dEa = +|- 0.0123045 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,D} +11 *1 C u0 p0 c0 {10,D} {12,D} +12 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02620264 1.60918928 12.62875388 +Pt 2.80668677 1.63889424 12.58234244 +Pt 5.62706076 1.64077398 12.58976256 +Pt 1.38480636 4.08744019 12.55557063 +Pt 4.24066401 4.10391711 12.64866645 +Pt 7.02367666 4.10949612 12.62064428 +Pt 2.82604212 6.56503595 12.65327663 +Pt 5.61298863 6.52994908 12.68521496 +Pt 8.4656649 6.55152901 12.57496998 +Pt -0.0523 0.02257394 15.1652835 +Pt 2.79619823 0.01780536 14.91724174 +Pt 5.58297707 0.01402182 14.92936486 +Pt 1.36251786 2.48376612 14.90202595 +Pt 4.17693587 2.44447593 14.94701708 +Pt 7.01238913 2.46680255 14.88360703 +Pt 2.73802502 4.88561672 14.87598181 +Pt 5.6046019 4.87991843 15.16382406 +Pt 8.45102223 4.9193796 14.88257565 +C 4.35353157 5.62251126 17.82753572 +C 6.68777846 4.71716197 17.98685343 +C 5.60832798 4.99072422 17.17896216 +H 4.69680641 4.33139903 17.81009628 +H 3.36732529 5.35469987 17.45070284 +H 4.41679805 5.81349703 18.89922612 +H 6.59697888 4.77766004 19.06896858 +H 7.64548903 4.41772916 17.58663707 +O 0.03429575 0.86518343 17.98647282 +C 0.0327101 0.0769744 17.10768311 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 328, +label = "[Pt]=CCC#[Pt] + CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.21293e-08,'m^2/(molecule*s)'), n=0.640036, Ea=(166.217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01715, dn = +|- 0.00219023, dEa = +|- 0.013794 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03632679 1.74007723 12.66916801 +Pt 2.81637149 1.68141897 12.61686398 +Pt 5.70157394 1.69893314 12.64867083 +Pt 1.44629361 4.17576188 12.65792126 +Pt 4.26062961 4.17724713 12.58797396 +Pt 7.09871467 4.14572226 12.65403684 +Pt 2.85214236 6.57558468 12.67205236 +Pt 5.66531898 6.63035562 12.62090744 +Pt 8.5069393 6.61361741 12.61530156 +Pt -0.01729829 0.2210291 14.96832304 +Pt 2.86889737 0.23915053 15.09019398 +Pt 5.74523061 0.11986832 14.96428171 +Pt 1.3912796 2.59199117 14.95097935 +Pt 4.26038112 2.57528173 14.84858437 +Pt 7.03599991 2.62272324 15.45437932 +Pt 2.87146194 5.03590454 15.32890587 +Pt 5.67878322 5.12039277 14.98802326 +Pt 8.60181262 5.043733 14.97537043 +C 4.94100245 3.5824634 17.49514206 +C 6.41510322 3.1456734 17.29320954 +C 4.39529033 4.0583731 16.17279101 +H 4.35495655 2.72182649 17.84502578 +H 4.86040772 4.35304113 18.27534695 +H 6.80214475 2.52677773 18.11126958 +C 2.99289854 -1.69694922 17.55916385 +C 2.96051674 -1.45430885 16.13965657 +H 3.96954717 -1.61118324 18.04004265 +H 2.17135866 -1.28773709 18.15142202 +H 2.77558364 -2.99480369 17.55544522 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 329, +label = "CC(C)[Pt] + N[Pt] <=> CC(C)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.58806e-11,'m^2/(molecule*s)'), n=0.765749, Ea=(84.6673,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03579, dn = +|- 0.00453051, dEa = +|- 0.028533 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04463009 1.66026439 12.69622697 +Pt 2.89763635 1.66095971 12.57387228 +Pt 5.75229584 1.6794954 12.61856226 +Pt 1.47453536 4.11439283 12.57209201 +Pt 4.3206212 4.12232333 12.57627431 +Pt 7.1545844 4.0783313 12.65902693 +Pt 2.90424513 6.57697353 12.59532489 +Pt 5.70255068 6.59158355 12.65660061 +Pt 8.54297527 6.56649447 12.56489269 +Pt 0.2019994 0.03770323 15.04101945 +Pt 3.03021806 0.08493586 14.94187257 +Pt 5.80021261 0.07683012 14.86868749 +Pt 1.58625447 2.53675169 14.89209949 +Pt 4.38788256 2.52857253 14.89024084 +Pt 7.22425636 2.62291953 15.23477035 +Pt 2.97469112 4.95794088 14.88317043 +Pt 5.82962968 4.97271827 14.92261497 +Pt 8.66838512 5.0178125 14.91956531 +C 8.31399216 3.38856872 17.99165164 +C 5.96612341 2.50162465 18.02829763 +C 7.28602855 2.52407718 17.28836117 +H 8.32744467 3.15066432 19.06471622 +H 8.052712 4.45352014 17.90266876 +H 9.32421376 3.26141152 17.59621639 +H 6.13968836 2.23771554 19.08106388 +H 5.50543634 3.50118333 18.02450944 +H 5.24676774 1.79604031 17.61045274 +H 7.819231 1.30214817 17.24006515 +N 8.47250576 0.14009419 17.09239132 +H 7.9214702 -0.63165721 17.47174398 +H 9.36752685 0.16571537 17.58373877 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 330, +label = "OC[Pt] + O=C(O)[Pt] <=> OC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.42602e-19,'m^2/(molecule*s)'), n=2.6112, Ea=(138.08,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01375, dn = +|- 0.00175891, dEa = +|- 0.0110776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00118119 1.58433413 12.61232268 +Pt 2.83560225 1.60507678 12.57453341 +Pt 5.66712313 1.60041687 12.59991843 +Pt 1.41301958 4.0551833 12.56639008 +Pt 4.27449062 4.05950956 12.64891363 +Pt 7.05530849 4.06384877 12.65436135 +Pt 2.85188894 6.51250549 12.62759805 +Pt 5.64863313 6.49208953 12.65643804 +Pt 8.49997129 6.50276877 12.57842803 +Pt -0.03809155 -0.03254465 15.10595574 +Pt 2.83454888 -0.06349074 14.88170216 +Pt 5.6454505 -0.07656137 14.92693811 +Pt 1.41078323 2.38282732 14.90586097 +Pt 4.23237606 2.35835063 14.93343256 +Pt 7.07906076 2.36868528 14.94227004 +Pt 2.80753676 4.81871506 14.89326813 +Pt 5.65272156 4.82873187 15.15381058 +Pt 8.50877434 4.82921794 14.92615494 +O 6.62375245 4.96298354 17.93190817 +C 5.54794462 4.90308949 17.13271054 +H 4.73046561 4.39124783 17.6472783 +H 4.93135544 6.19924788 17.15519251 +H 7.40133041 5.28364763 17.43183927 +O -1.14375139 -0.44987645 17.88332057 +O 0.76166911 0.84251184 17.84508565 +C 0.09295063 -0.07249185 17.38167894 +H -1.37506539 0.20375638 18.5687536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 331, +label = "NC[Pt] + CC=[Pt] <=> NC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14982e-10,'m^2/(molecule*s)'), n=0.378749, Ea=(102.887,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00985, dn = +|- 0.00126295, dEa = +|- 0.00795405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02477979 1.63703602 12.64746184 +Pt 2.81616979 1.67153627 12.57094017 +Pt 5.64306996 1.6694232 12.59264337 +Pt 1.40238802 4.12074306 12.56902992 +Pt 4.24673689 4.13685669 12.6567612 +Pt 7.03832255 4.13327856 12.63538387 +Pt 2.83841347 6.58319822 12.65693717 +Pt 5.62344217 6.5631436 12.66483751 +Pt 8.48454136 6.56301281 12.57008589 +Pt -0.02966912 0.06291778 15.16652228 +Pt 2.82021777 0.06097759 14.86483017 +Pt 5.60368601 0.06189875 14.91354702 +Pt 1.38994793 2.54013281 14.89787003 +Pt 4.19922108 2.49631144 14.9313298 +Pt 7.03148174 2.52552852 14.92170944 +Pt 2.76461067 4.95184754 14.94075396 +Pt 5.64006186 4.93105351 15.15843217 +Pt 8.47439061 4.96592146 14.92791722 +N 5.01712166 4.11634697 18.00838237 +C 5.65376781 5.06894202 17.22459473 +H 6.64794553 5.30093499 17.61242611 +H 5.05918925 6.09654563 17.26106999 +H 5.60358216 3.51754 18.57257353 +H 4.21323018 3.64670307 17.61073048 +C -0.94977671 -0.04154802 18.11136537 +C 0.14898176 0.09725027 17.10236745 +H -1.41750686 0.94688172 18.22884117 +H -1.7318897 -0.73836267 17.80780123 +H -0.5488098 -0.33521554 19.08811666 +H 1.03797178 0.61849697 17.46999579 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 332, +label = "CC(O)[Pt] + O=[Pt] <=> CC(O)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.29657e-14,'m^2/(molecule*s)'), n=1.70142, Ea=(87.2505,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0221, dn = +|- 0.00281624, dEa = +|- 0.0177366 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03819457 1.66464205 12.66168284 +Pt 2.81589897 1.66448371 12.57298614 +Pt 5.67288331 1.66177848 12.64868099 +Pt 1.38377866 4.10674232 12.57155469 +Pt 4.25021797 4.11036302 12.56524337 +Pt 7.06387516 4.09744451 12.62540236 +Pt 2.82195236 6.56531588 12.57940712 +Pt 5.63217516 6.60472338 12.65938857 +Pt 8.50223332 6.60053385 12.66391242 +Pt 0.0179456 -0.03151892 14.99842885 +Pt 2.81525677 0.0606881 14.97028495 +Pt 5.61711845 -0.02954558 14.99288519 +Pt 1.39334968 2.47610408 14.91997743 +Pt 4.21581816 2.47354674 14.88330632 +Pt 7.04395599 2.68389872 15.10908372 +Pt 2.80742875 4.84591505 14.84603376 +Pt 5.63799664 4.97188626 14.92909693 +Pt 8.47738593 4.96768854 14.94555177 +O 8.20872723 2.88096549 17.82568814 +C 5.88190528 2.86436825 18.03251997 +C 7.07390039 2.47038377 17.20307525 +H 4.97692042 2.35672997 17.69906345 +H 5.72249323 3.94799183 17.96941843 +H 6.07478395 2.61377062 19.08121031 +H 7.0838122 1.22036408 16.89891615 +H 8.98751623 2.63897347 17.28030291 +O 7.0627316 -0.01676186 16.46858724 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 333, +label = "O=CC[Pt] + ON=[Pt] <=> ON[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48445e-11,'m^2/(molecule*s)'), n=0.541957, Ea=(98.1774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01062, dn = +|- 0.00136105, dEa = +|- 0.00857184 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 N u0 p1 c0 {8,S} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 N u0 p1 c0 {7,S} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01126187 1.61094509 12.63935574 +Pt 2.838422 1.65300553 12.57690161 +Pt 5.65653191 1.65193416 12.58507854 +Pt 1.42806315 4.10782049 12.56255464 +Pt 4.26644699 4.12339099 12.65728915 +Pt 7.06038697 4.12232863 12.59612512 +Pt 2.8458737 6.56882195 12.6508396 +Pt 5.63828713 6.53927304 12.69925912 +Pt 8.4915981 6.55749741 12.56730248 +Pt -0.02095691 0.04876375 15.14506439 +Pt 2.85075495 0.04500282 14.89778987 +Pt 5.63401813 0.04360436 14.94374038 +Pt 1.43325112 2.51567342 14.89625767 +Pt 4.23071831 2.47255908 14.93337726 +Pt 7.07376091 2.50347755 14.85590498 +Pt 2.80178815 4.93032467 14.93136688 +Pt 5.68503129 4.8997906 15.15473616 +Pt 8.52014815 4.94918313 14.88108411 +O 3.77681494 4.56642916 18.34044564 +C 5.98582792 4.72885588 17.24656914 +C 4.68805846 5.11318897 17.79736854 +H 6.75599469 5.45723263 17.50073678 +H 6.2568482 3.71214637 17.54059058 +H 4.56916231 6.38835981 17.59320028 +O -1.19830012 0.40716215 17.74843698 +N -0.01232527 0.1735523 17.13129867 +H -1.94320786 0.28997719 17.08700747 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 334, +label = "[Pt]CCC#[Pt] + O=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.85669e-09,'m^2/(molecule*s)'), n=0.768244, Ea=(171.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02511, dn = +|- 0.00319516, dEa = +|- 0.020123 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01511582 1.68654942 12.58675782 +Pt 2.87494208 1.65538515 12.61246421 +Pt 5.68251432 1.61915467 12.67703893 +Pt 1.45736798 4.1033148 12.60831991 +Pt 4.27621077 4.09406275 12.67236884 +Pt 7.0472092 4.09726652 12.66447886 +Pt 2.8439467 6.55071654 12.60616148 +Pt 5.69646106 6.52421225 12.60734292 +Pt 8.54483349 6.56251577 12.63380644 +Pt 0.05513235 0.06346701 14.82325245 +Pt 2.88890464 0.01742539 14.91416875 +Pt 5.72917413 -0.07393122 15.21430617 +Pt 1.4394149 2.41853472 14.91151532 +Pt 4.2472115 2.38276042 15.0788768 +Pt 7.15367989 2.41465847 15.11068236 +Pt 2.79590083 4.85436067 14.98597642 +Pt 5.65820821 5.03930688 15.20927211 +Pt 8.50876049 4.88177834 14.87019243 +C 5.56737121 3.69597894 17.58336444 +C 5.34425727 5.14383342 17.19046789 +C 5.683261 3.15893425 16.17121974 +H 4.76746044 3.22415823 18.16759508 +H 6.50493827 3.57816903 18.14324856 +H 5.70517332 5.96801737 17.80772449 +H 3.93476576 5.40159541 17.23824975 +O 2.02341321 7.43782712 18.05121887 +C 2.70703245 5.37116097 16.92613567 +C 2.12196099 6.74736736 17.06498759 +H 2.26761322 4.64068407 17.61586534 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 335, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78078e-08,'m^2/(molecule*s)'), n=0.459505, Ea=(122.976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03269, dn = +|- 0.00414488, dEa = +|- 0.0261043 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00062509 1.61058662 12.60829243 +Pt 2.84231072 1.6293311 12.60270181 +Pt 5.64606242 1.62407954 12.59613898 +Pt 1.41502214 4.09063611 12.57103503 +Pt 4.24993607 4.09338216 12.64487685 +Pt 7.05520174 4.09570411 12.62825377 +Pt 2.82533814 6.54556464 12.6493602 +Pt 5.61132532 6.51251131 12.70842014 +Pt 8.49375077 6.55762024 12.62720058 +Pt 0.04185266 -0.03136471 15.17448649 +Pt 2.79046767 -0.02620436 14.95307791 +Pt 5.56806163 -0.05700566 15.0741741 +Pt 1.43189171 2.46123679 14.87931848 +Pt 4.18565187 2.4488908 15.02409164 +Pt 7.09429994 2.4995763 14.88905197 +Pt 2.78141827 4.88394539 14.9436227 +Pt 5.62154223 4.92598597 15.22849874 +Pt 8.50108759 4.92402807 14.88305032 +N 5.94264211 2.6688193 17.44789572 +C 5.71896201 3.19703163 16.2757548 +H 5.35657529 2.88548496 18.24945512 +H 6.55828504 1.53105854 17.12960173 +N 6.99916591 0.83543852 16.12010278 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 336, +label = "O=CC[Pt] + O=[Pt] <=> O=CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.95851e-14,'m^2/(molecule*s)'), n=1.79515, Ea=(129.307,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03334, dn = +|- 0.00422575, dEa = +|- 0.0266137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *3 C u0 p0 c0 {6,S} {7,S} {9,D} +6 C u0 p0 c0 {4,D} {5,S} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01031942 1.5895094 12.57761596 +Pt 2.82081068 1.58633747 12.57847979 +Pt 5.6534994 1.58684163 12.58468984 +Pt 1.40577754 4.06938196 12.56668281 +Pt 4.25142249 4.04645959 12.6298039 +Pt 7.04970651 4.04614632 12.62796076 +Pt 2.84660161 6.51987785 12.66136754 +Pt 5.65023127 6.46724464 12.63478161 +Pt 8.45274455 6.51819112 12.66479891 +Pt -0.08028107 -0.14896087 14.97124192 +Pt 2.86681009 -0.14622907 14.97632962 +Pt 5.64141814 -0.11812566 14.94793794 +Pt 1.39608643 2.41031189 14.85409119 +Pt 4.22332769 2.32240674 14.90476372 +Pt 7.06286182 2.3210985 14.91086334 +Pt 2.79007999 4.77028881 14.93954724 +Pt 5.64933375 4.70538195 15.11318711 +Pt 8.48857846 4.76644101 14.93710534 +O 4.71730705 4.2780303 19.13510281 +C 5.68619463 5.0113788 17.11315453 +C 4.55146967 4.61836503 17.97209714 +H 6.65317203 4.81336617 17.58577758 +H 5.61952775 6.40465982 16.96764422 +H 3.53179626 4.67734566 17.52803184 +O 5.63671968 7.49458064 16.45715012 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 337, +label = "[Pt]CCC#[Pt] + [Pt]C#N <=> [Pt]=CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16396e-09,'m^2/(molecule*s)'), n=0.868662, Ea=(191.184,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02479, dn = +|- 0.00315468, dEa = +|- 0.0198681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02775894 1.59440954 12.65350205 +Pt 2.8464369 1.6222603 12.60472766 +Pt 5.66314648 1.5832213 12.6698913 +Pt 1.40034652 4.04201737 12.55532253 +Pt 4.28200795 4.03923868 12.64248056 +Pt 7.04544246 4.0524223 12.6558797 +Pt 2.83236379 6.51123214 12.5966632 +Pt 5.65538254 6.49253898 12.63192623 +Pt 8.5279903 6.52836402 12.6413778 +Pt -0.02998497 -0.00094042 15.01852896 +Pt 2.80940227 -0.03459069 14.88211972 +Pt 5.63114532 -0.12528112 15.11168322 +Pt 1.40608339 2.39276321 14.93278721 +Pt 4.17134347 2.31728707 15.09284557 +Pt 7.10282194 2.39964746 15.1013956 +Pt 2.79759124 4.77803 14.8217832 +Pt 5.6758068 4.93788293 15.16423063 +Pt 8.52397119 4.83082622 14.89611827 +C 5.53820905 3.6426366 17.58831801 +C 5.62980576 5.08945325 17.16375091 +C 5.59976679 3.07374815 16.18032155 +H 4.59671628 3.377088 18.08635856 +H 6.36926064 3.31778096 18.22833366 +H 6.29004495 5.79003915 17.68033674 +H 4.32755377 6.0549076 17.33268638 +N 2.26345739 6.83320878 17.0776641 +C 3.46398946 6.75068711 16.81471147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 338, +label = "O=CC[Pt] + [Pt]N=O <=> O=CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.38218e-12,'m^2/(molecule*s)'), n=1.32116, Ea=(157.833,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0061, dn = +|- 0.000783279, dEa = +|- 0.00493307 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02058656 1.63577076 12.63662554 +Pt 2.80833159 1.65965382 12.56726451 +Pt 5.64189222 1.66600487 12.58304514 +Pt 1.39450596 4.11570145 12.55810638 +Pt 4.23593493 4.12993733 12.62670924 +Pt 7.02915529 4.13589699 12.63185831 +Pt 2.83377047 6.59285174 12.66355855 +Pt 5.61918595 6.54848481 12.681559 +Pt 8.47881992 6.56381634 12.57038262 +Pt -0.09971178 0.0902343 15.11377025 +Pt 2.81385268 0.08088503 14.88653058 +Pt 5.57170211 0.0750008 14.92476018 +Pt 1.38319536 2.5440603 14.89605862 +Pt 4.18136872 2.50089554 14.8992639 +Pt 7.02275859 2.53061834 14.90468617 +Pt 2.75266565 4.94150062 14.90430222 +Pt 5.65755652 4.94559115 15.12827113 +Pt 8.48277112 4.97413347 14.90820799 +O 5.10225372 4.03390894 19.16572988 +C 5.68907561 4.92552715 17.0814277 +C 4.79652688 4.18622059 17.98408153 +H 6.61095842 5.25818803 17.57139362 +H 4.88039467 6.50516858 17.38674331 +H 3.85096389 3.78312648 17.57430976 +O -0.61595766 0.5749386 17.93644206 +N 0.02568466 0.00955125 17.07599818 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 339, +label = "CCC[Pt] + C=C=[Pt] <=> CCC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49691e-12,'m^2/(molecule*s)'), n=0.757277, Ea=(146.343,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02297, dn = +|- 0.00292636, dEa = +|- 0.0184302 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 *1 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *3 C u0 p0 c0 {7,S} {15,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0259991 1.65325149 12.62794462 +Pt 2.81872071 1.63440015 12.60748482 +Pt 5.67663643 1.66198025 12.65589906 +Pt 1.40804463 4.07991046 12.622086 +Pt 4.23294664 4.10213565 12.58430189 +Pt 7.06035089 4.07170803 12.64851327 +Pt 2.83956162 6.56242601 12.63579045 +Pt 5.6532525 6.55465198 12.62293008 +Pt 8.45386859 6.56756408 12.6256211 +Pt -0.06352059 0.02214847 15.03329099 +Pt 2.87648152 -0.02572961 15.10233212 +Pt 5.62282151 -0.00068451 14.93664978 +Pt 1.39055319 2.5030525 14.99234687 +Pt 4.2024858 2.49375875 14.8971987 +Pt 7.00899058 2.48634217 15.17203272 +Pt 2.80043499 4.93114847 14.94431966 +Pt 5.60681412 4.93140033 14.92100083 +Pt 8.47732777 4.93804134 14.91452078 +C 6.54416656 1.68291223 18.1173864 +C 7.16071178 1.67780049 19.52359008 +C 7.3719257 2.42406216 17.1071105 +H 6.33698372 0.66428613 17.77126628 +H 5.56474808 2.18870339 18.13609082 +H 8.12865296 1.16977424 19.52479145 +H 6.5084936 1.15453631 20.22571885 +H 7.31080958 2.69542082 19.89384384 +H 7.89269718 3.30926781 17.48853872 +H 8.61674173 1.63315874 17.09186233 +C 2.13278684 0.42207803 17.04691813 +C 1.00421368 1.08883283 16.39192065 +H 2.82988228 1.0693351 17.58276944 +H 1.90184125 -0.49567333 17.59073556 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 340, +label = "OC[Pt] + N=C=[Pt] <=> OC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67375e-11,'m^2/(molecule*s)'), n=0.464578, Ea=(111.803,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02515, dn = +|- 0.00320015, dEa = +|- 0.0201545 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,D} {9,S} +8 *1 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0098022 1.63063379 12.56942921 +Pt 2.8126805 1.62526791 12.57454364 +Pt 5.6548119 1.62201524 12.57740346 +Pt 1.42804458 4.09733614 12.64658545 +Pt 4.23328429 4.09464511 12.65780261 +Pt 7.04233918 4.09215573 12.64510517 +Pt 2.82039645 6.51045784 12.64787485 +Pt 5.64935733 6.50764015 12.64954838 +Pt 8.48074487 6.5319347 12.59769116 +Pt -0.01981702 0.0305741 14.92145973 +Pt 2.81621383 0.01794664 14.93945415 +Pt 5.61476363 0.02146235 14.93494244 +Pt 1.37848383 2.42478331 14.92693946 +Pt 4.21905184 2.43314968 14.88095457 +Pt 7.06599634 2.41812269 14.92613914 +Pt 2.77132945 4.91329833 15.12509266 +Pt 5.68542336 4.89312007 15.13501677 +Pt 8.46839405 4.89274859 14.93142455 +O 6.16974392 5.74144873 17.92789225 +C 5.55885011 4.83089638 17.135676 +H 5.60261595 3.8478772 17.6153012 +H 4.22231455 4.9943688 17.21959825 +H 6.29787898 6.57775223 17.43696126 +N 2.33252343 5.03257733 18.15913972 +C 2.91496391 4.98962124 17.07948792 +H 1.31559227 5.05544605 18.21810229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 341, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.39955e-06,'m^2/(molecule*s)'), n=-0.462702, Ea=(149.272,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03183, dn = +|- 0.00403653, dEa = +|- 0.0254219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01087997 1.67259269 12.6123371 +Pt 2.83686404 1.67239888 12.60859773 +Pt 5.67535988 1.66497468 12.59202511 +Pt 1.42829196 4.07853155 12.62941939 +Pt 4.28246655 4.13267977 12.65681055 +Pt 7.0637478 4.13326999 12.66366568 +Pt 2.84788776 6.56661285 12.59879922 +Pt 5.67391288 6.55045434 12.64876591 +Pt 8.50453214 6.56247404 12.58839696 +Pt -0.03209384 0.0487945 14.96607298 +Pt 2.92882858 0.06494918 14.94924175 +Pt 5.68968501 0.0646709 14.93006694 +Pt 1.44423894 2.54105806 15.12933809 +Pt 4.30185086 2.53154504 14.93265315 +Pt 7.07880145 2.52750504 14.94388521 +Pt 2.83182993 4.96408842 14.93050463 +Pt 5.68470198 4.94489286 15.24337026 +Pt 8.53811879 4.96267224 14.93287927 +C 4.73316289 4.49563539 18.12726383 +C 5.78911053 5.09761752 17.23910226 +H 3.72199625 4.81737965 17.86798301 +H 4.76194778 3.39750007 18.06474742 +H 4.93216574 4.76354077 19.17358122 +H 6.8102976 4.91596118 17.59628247 +N 1.42307876 0.41642513 17.44146948 +C 1.39784208 0.81197695 16.18141512 +H 2.08679361 0.85421905 18.07940905 +H 1.45343738 -0.82324423 17.44023476 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 342, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.84836e-08,'m^2/(molecule*s)'), n=0.732419, Ea=(127.626,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03162, dn = +|- 0.00401071, dEa = +|- 0.0252594 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02705565 1.63858416 12.63606205 +Pt 2.78862875 1.59776136 12.55642221 +Pt 5.71205337 1.60871465 12.6049265 +Pt 1.45734893 4.10299879 12.59610508 +Pt 4.25437315 4.14710409 12.57561549 +Pt 7.09751176 4.09617129 12.62066442 +Pt 2.78947372 6.52507997 12.77791415 +Pt 5.66393555 6.52278867 12.68459675 +Pt 8.50740663 6.57191472 12.63382817 +Pt 0.0094888 0.06647998 14.97565697 +Pt 2.83211081 0.01988901 15.00549025 +Pt 5.71417058 0.07149978 15.22627379 +Pt 1.41305505 2.48162971 14.89681364 +Pt 4.21923851 2.41705514 14.69982461 +Pt 7.16383013 2.50776471 15.10902056 +Pt 2.89769308 4.91497948 15.262656 +Pt 5.79837375 4.9273105 15.11381299 +Pt 8.64840245 4.97373943 14.86366591 +C 5.14976471 3.37426282 17.2289088 +C 6.49273403 3.63690972 16.67145157 +C 4.29781992 3.79773291 16.1015179 +H 4.92217264 3.72972778 18.23837277 +H 5.10527961 1.98606286 17.30145454 +H 7.27103184 3.97978416 17.35486162 +O 2.95508006 -0.01749449 17.21501567 +C 4.0805002 0.14476128 17.77373517 +C 5.30720614 0.53890627 17.16820917 +H 4.06506891 0.05879193 18.87263664 +H 6.1765896 0.46275072 17.82593162 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 343, +label = "C=CC[Pt] + N=[Pt] <=> C=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39145e-11,'m^2/(molecule*s)'), n=0.786892, Ea=(162.433,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03449, dn = +|- 0.00436924, dEa = +|- 0.0275174 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02153686 1.65381572 12.65238477 +Pt 2.82551835 1.6446132 12.59318325 +Pt 5.67773522 1.65105504 12.62268584 +Pt 1.43443788 4.05257981 12.67250153 +Pt 4.24751756 4.09432825 12.59562805 +Pt 7.07950257 4.078482 12.63222828 +Pt 2.87751235 6.5526456 12.67039563 +Pt 5.65556549 6.54970519 12.5941997 +Pt 8.52637902 6.52578031 12.55527939 +Pt -0.04046393 -0.00207826 15.04930273 +Pt 2.89635045 -0.02684868 14.84886728 +Pt 5.63290218 0.00562315 14.92927096 +Pt 1.41207359 2.50858133 15.0342735 +Pt 4.21141993 2.47840556 14.92093893 +Pt 6.96110247 2.53141115 15.08439778 +Pt 2.82107879 4.92902232 14.96751358 +Pt 5.63530474 4.9484359 14.92404177 +Pt 8.49199037 4.94411858 14.94196105 +C 6.09927388 1.87224722 17.92132067 +C 7.11652414 2.52830812 17.13001153 +C 5.42147009 2.48012241 18.92365266 +H 5.86587383 0.83375375 17.69079561 +H 7.40518013 3.51193554 17.51413687 +H 8.26913779 1.79300846 17.03522349 +H 4.66769644 1.9537937 19.49753869 +H 5.59410056 3.52264006 19.17001949 +N 9.27853359 1.20731767 16.50031993 +H 9.98756925 0.80434112 17.1250523 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 344, +label = "C=CC[Pt] + C=C=C[Pt] <=> C=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.23628e-12,'m^2/(molecule*s)'), n=0.746865, Ea=(104.411,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01672, dn = +|- 0.00213687, dEa = +|- 0.0134579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03107953 1.65853299 12.62742633 +Pt 2.83405103 1.65836256 12.60744154 +Pt 5.67291773 1.66427245 12.65402665 +Pt 1.40307471 4.04127959 12.65174724 +Pt 4.26578737 4.10746439 12.66026755 +Pt 7.03851315 4.06797928 12.72512485 +Pt 2.81331605 6.5304708 12.58394241 +Pt 5.66593923 6.51958099 12.56926363 +Pt 8.46292313 6.53948207 12.60258906 +Pt -0.03344367 -0.0488626 14.8526769 +Pt 2.84025167 0.01783532 14.9667644 +Pt 5.63621022 -0.00787425 14.88355043 +Pt 1.4276806 2.50029857 15.09637427 +Pt 4.25709191 2.48996651 14.95542269 +Pt 7.08227119 2.45247514 15.21156753 +Pt 2.80277604 4.90584202 14.94603306 +Pt 5.65737781 4.93116393 15.20153557 +Pt 8.50545474 4.92072968 14.9446183 +C 6.53421283 1.43767683 18.03177524 +C 7.34360528 2.30649206 17.18804756 +C 6.03479028 1.83972714 19.21902041 +H 6.31152627 0.4394424 17.66331392 +H 7.62472639 3.25674272 17.65242901 +H 8.62829426 1.75302073 17.20364742 +H 5.41215182 1.18763139 19.81993822 +H 6.21839817 2.83760661 19.60457288 +C 1.34815117 -1.32221508 17.029473 +C 1.29841875 0.0293906 16.41734214 +C 1.33211935 1.41203336 16.84841267 +H 2.25468678 -1.53287484 17.60415917 +H 0.44201743 -1.61180448 17.56890979 +H 1.96695075 1.7230503 17.68542885 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 345, +label = "C=CC[Pt] + O=C(O)[Pt] <=> C=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.227e-17,'m^2/(molecule*s)'), n=1.68722, Ea=(169.406,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02658, dn = +|- 0.00337948, dEa = +|- 0.0212839 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05574235 1.63655732 12.65835606 +Pt 2.80022845 1.64031019 12.56932971 +Pt 5.64855583 1.65703226 12.63994508 +Pt 1.38381221 4.10035105 12.57600925 +Pt 4.21357112 4.10306398 12.58894117 +Pt 7.03597829 4.06481183 12.65150114 +Pt 2.81392526 6.5594759 12.63023331 +Pt 5.61438864 6.55915762 12.61262813 +Pt 8.45806596 6.54348347 12.56744148 +Pt -0.05428706 -0.01305519 15.11042802 +Pt 2.76346492 0.01637456 14.91718241 +Pt 5.5720008 0.00110338 14.89471072 +Pt 1.36218348 2.46673705 14.87793568 +Pt 4.15640365 2.4727868 14.89688784 +Pt 7.0156541 2.45670196 15.1565108 +Pt 2.75378321 4.91367945 14.92399152 +Pt 5.57642123 4.94434583 14.92992714 +Pt 8.42637127 4.93780037 14.90137935 +C 5.92038631 2.27293994 17.98133037 +C 7.07829291 2.45213449 17.1302199 +C 5.76025153 2.97361357 19.12587812 +H 5.15073235 1.57255097 17.67006689 +H 7.88300662 3.05764812 17.55804561 +H 7.82032269 1.15278942 17.22271679 +H 4.86999488 2.8544019 19.73232668 +H 6.50113861 3.69027327 19.46358715 +O -0.98886154 -0.7765047 17.94472332 +O 1.08662013 0.20693973 17.95620245 +C -0.04365943 0.12473661 17.50176798 +H -0.53296329 -1.38264926 18.55784753 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 346, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58715e-07,'m^2/(molecule*s)'), n=0.414137, Ea=(103.608,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02815, dn = +|- 0.00357611, dEa = +|- 0.0225223 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01656444 1.60158616 12.58815672 +Pt 2.85303045 1.60113476 12.61151287 +Pt 5.67688344 1.61243232 12.61585134 +Pt 1.42927703 4.05585185 12.59294016 +Pt 4.26167883 4.07487167 12.60988717 +Pt 7.08501159 4.07243068 12.6111583 +Pt 2.80809733 6.53430088 12.68165046 +Pt 5.67529606 6.47802144 12.6203585 +Pt 8.5398176 6.5299448 12.67843987 +Pt 0.06964876 -0.072189 14.94390775 +Pt 2.80943543 -0.08112784 14.94755341 +Pt 5.68971193 -0.12288795 15.10736779 +Pt 1.44245206 2.37984157 14.94055745 +Pt 4.22510634 2.38440114 14.9713479 +Pt 7.16851066 2.39728843 14.94750827 +Pt 2.836172 4.81297616 14.94010985 +Pt 5.69390476 4.87002684 15.15832947 +Pt 8.54000541 4.81324003 14.95033924 +N 5.69885847 2.74259717 17.45513741 +C 5.60620513 3.15915532 16.21296871 +H 6.266148 3.29233702 18.09694679 +H 5.65912116 1.40716163 17.41903069 +N 5.50536815 -0.70719473 17.93685365 +N 5.62160528 0.21035399 17.01933434 +H 5.44758649 -1.68657779 17.66722996 +H 5.34442012 -0.4296081 18.89959024 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 347, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36111e-16,'m^2/(molecule*s)'), n=1.68285, Ea=(29.5783,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02971, dn = +|- 0.00377197, dEa = +|- 0.0237557 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02144086 1.62118479 12.66051919 +Pt 2.83834973 1.6156757 12.56931533 +Pt 5.69058679 1.62957786 12.63293871 +Pt 1.41671994 4.07693318 12.5716945 +Pt 4.2539335 4.06909746 12.57891857 +Pt 7.09016287 4.03192423 12.64629448 +Pt 2.85061121 6.53088501 12.6168651 +Pt 5.64194372 6.53483135 12.62805598 +Pt 8.48929571 6.51460865 12.56567633 +Pt 0.05035902 -0.07087111 15.00511805 +Pt 2.88396836 -0.03352852 14.90797018 +Pt 5.65913241 -0.04199264 14.88317672 +Pt 1.44928669 2.4380393 14.87573754 +Pt 4.24582659 2.41441217 14.90123987 +Pt 7.06274526 2.47021794 15.20198197 +Pt 2.84191968 4.84710804 14.90202362 +Pt 5.69284995 4.85939089 14.9030162 +Pt 8.53410503 4.89165023 14.93468478 +O 7.82499783 3.42630492 17.88525125 +C 5.81779885 2.24245128 18.06839403 +C 7.09546878 2.43344657 17.28801528 +H 5.13313246 3.08078617 17.88510893 +H 6.04383415 2.22574957 19.14101257 +H 5.31354508 1.31894311 17.78541272 +H 7.80187054 1.29266183 17.21007614 +H 8.64849142 3.5675156 17.38050603 +O 0.0268224 0.26851764 17.12149244 +C -0.19793936 -0.76887889 18.08962282 +H 0.62635077 -1.48555498 18.03137219 +H -0.19909936 -0.30879231 19.08275611 +H -1.14672968 -1.28961951 17.91601817 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 348, +label = "[Pt]C=CC#[Pt] + vacantX <=> [Pt]C=CC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.54889e-07,'m^2/(molecule*s)'), n=0.0727651, Ea=(62.0089,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00542, dn = +|- 0.000697052, dEa = +|- 0.00439002 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 {2,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03716481 1.66182364 12.66467533 +Pt 2.82727728 1.61183001 12.65607615 +Pt 5.65873782 1.65973369 12.61444255 +Pt 1.37437526 4.0873175 12.644001 +Pt 4.22584001 4.09447488 12.58901264 +Pt 7.07074989 4.09654569 12.63322493 +Pt 2.82102586 6.54111285 12.57517861 +Pt 5.64837144 6.56060765 12.6153388 +Pt 8.47157113 6.55075072 12.61790634 +Pt -0.00409169 0.04048505 14.93344669 +Pt 2.85329693 -0.05257532 15.17211888 +Pt 5.72415673 0.03447499 14.88481305 +Pt 1.49958416 2.41462961 14.97521374 +Pt 4.23821159 2.41160886 14.99852936 +Pt 7.20453949 2.41113431 15.1082823 +Pt 2.79441016 4.90852277 14.93145617 +Pt 5.48900532 4.96283587 14.88875066 +Pt 8.61668996 4.96598765 15.02915192 +C 6.4773815 4.93227996 16.94272606 +C 7.59390129 5.81502508 16.58878986 +C 6.39903446 3.73777474 16.17237989 +H 5.86193938 5.0922122 17.82657326 +H 8.13119133 6.29562482 17.40977824 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 349, +label = "C=CC[Pt] + CO[Pt] <=> C=CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46942e-17,'m^2/(molecule*s)'), n=1.66422, Ea=(60.491,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02527, dn = +|- 0.00321519, dEa = +|- 0.0202492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00601652 1.60585763 12.66999373 +Pt 2.85596007 1.60408539 12.57370732 +Pt 5.70945702 1.61728972 12.61068488 +Pt 1.43596967 4.06432406 12.57356475 +Pt 4.28123644 4.0628986 12.5775097 +Pt 7.11442025 4.0309106 12.64920944 +Pt 2.87513566 6.51991407 12.60481349 +Pt 5.66851026 6.52476033 12.65124926 +Pt 8.50755074 6.51041193 12.56861137 +Pt 0.12986044 -0.08849898 15.02340994 +Pt 2.95286606 -0.03798004 14.94341159 +Pt 5.72280443 -0.0498638 14.86879666 +Pt 1.51219761 2.42438955 14.88643848 +Pt 4.30546088 2.4131328 14.89117719 +Pt 7.12411268 2.47654383 15.1401282 +Pt 2.9059288 4.8424104 14.89163943 +Pt 5.75731164 4.85757796 14.92953449 +Pt 8.60310803 4.89047695 14.93991336 +C 5.92215722 2.32988878 17.95867169 +C 7.13684136 2.45988394 17.18120764 +C 5.67087214 3.03196777 19.09175255 +H 5.19112703 1.58932163 17.63980001 +H 7.81702474 3.2178541 17.58393969 +H 7.81970592 1.27326366 17.19588546 +H 4.77794696 2.8535035 19.67973205 +H 6.36660363 3.77900555 19.4593236 +O 0.02671902 0.27454655 17.14819072 +C -0.32984363 -0.72554711 18.11725998 +H 0.38182162 -1.55091073 18.04608441 +H -0.25479044 -0.27178005 19.11096115 +H -1.34364734 -1.10968788 17.95542229 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 350, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72164e-19,'m^2/(molecule*s)'), n=2.20932, Ea=(114.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01028, dn = +|- 0.00131734, dEa = +|- 0.00829658 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03540764 1.5973173 12.61526066 +Pt 2.84569935 1.65054694 12.56580105 +Pt 5.68971459 1.62331166 12.57644718 +Pt 1.38518053 4.14135283 12.62724317 +Pt 4.2745909 4.11725347 12.60636809 +Pt 7.09874194 4.08681364 12.62517164 +Pt 2.88369912 6.55697341 12.6562705 +Pt 5.68958692 6.53058813 12.62167577 +Pt 8.50498113 6.55079321 12.67778185 +Pt 0.13492364 -0.07042682 15.16743535 +Pt 2.97789594 0.0805837 14.91517367 +Pt 5.77083561 -0.00610428 14.9707954 +Pt 1.44254161 2.52111501 14.86940738 +Pt 4.31315488 2.47068399 14.85533851 +Pt 7.15503671 2.37581817 14.88644293 +Pt 2.82248982 4.9032796 14.94504072 +Pt 5.68740222 4.85145039 15.0273738 +Pt 8.47198965 4.89639458 15.19710388 +C 5.29456393 4.21484502 17.97325225 +C 7.563634 5.04883969 17.11836578 +C 6.08664197 5.01128981 16.96954517 +H 5.5876378 3.15775976 17.90472968 +H 4.21866151 4.26891266 17.80627409 +H 5.52030399 4.54933463 18.99336869 +H 7.93632098 4.20552093 17.71007104 +H 7.96081863 5.99387101 17.49137764 +O 6.50075401 7.69414159 16.99078829 +C 4.48593738 7.25081696 18.21067077 +C 5.37453261 7.08554013 16.98999646 +H 3.62268715 6.58834668 18.17533762 +H 5.06530775 7.07306468 19.12176861 +H 4.1284676 8.28632916 18.22234093 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 351, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20219e-12,'m^2/(molecule*s)'), n=1.58278, Ea=(179.217,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01109, dn = +|- 0.00142153, dEa = +|- 0.00895277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00122399 1.64204909 12.60995357 +Pt 2.84209257 1.64166731 12.59524395 +Pt 5.67468773 1.66131471 12.57672462 +Pt 1.42487112 4.1114281 12.54712036 +Pt 4.28519773 4.13549744 12.65685412 +Pt 7.05504037 4.13054118 12.65942258 +Pt 2.85816918 6.57849059 12.6204908 +Pt 5.67245907 6.55142404 12.66968629 +Pt 8.49021202 6.57850394 12.61469991 +Pt -0.05685564 0.0441593 15.07210601 +Pt 2.92633 0.04380561 15.04198613 +Pt 5.6848862 0.0385859 14.92612691 +Pt 1.43082551 2.53327542 14.88100719 +Pt 4.25440669 2.46858353 14.88223243 +Pt 7.10604264 2.47221852 14.91981813 +Pt 2.79868394 4.92857846 14.90661172 +Pt 5.66185941 4.77414606 15.33241035 +Pt 8.55394525 4.92995935 14.89831415 +C 4.30997819 4.3615845 18.2014644 +C 6.81832145 4.27466098 18.10646182 +C 5.64091484 4.65521087 17.54676331 +H 3.93443027 3.38199805 17.89163794 +H 3.5537955 5.10127406 17.92978978 +H 4.4185648 4.36306022 19.29163436 +H 6.83605227 3.75091903 19.06241712 +H 7.77808874 4.50913377 17.66225971 +N 5.69435591 6.80619188 16.15306477 +H 5.73770778 5.9121757 17.14687696 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 352, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.16895e-14,'m^2/(molecule*s)'), n=1.76787, Ea=(145.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03542, dn = +|- 0.00448469, dEa = +|- 0.0282445 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00461774 1.66013588 12.62408912 +Pt 2.81057113 1.67613587 12.61174308 +Pt 5.65126571 1.65193926 12.58154324 +Pt 1.41212886 4.06348367 12.63885968 +Pt 4.26849899 4.12180004 12.66662773 +Pt 7.0428211 4.12351753 12.65189915 +Pt 2.84920396 6.55871056 12.62867722 +Pt 5.64770809 6.54115842 12.64550749 +Pt 8.50436759 6.53598407 12.55849702 +Pt -0.05852504 0.02418321 15.00557505 +Pt 2.89523153 0.04559419 14.84423859 +Pt 5.63486088 0.03247336 14.90549995 +Pt 1.40698864 2.44687704 15.18830407 +Pt 4.248007 2.49412706 14.93801606 +Pt 7.03510156 2.50178162 14.91056249 +Pt 2.77595743 4.90547207 14.94041803 +Pt 5.65150641 5.00483689 15.21250096 +Pt 8.50385485 4.92828654 14.9207059 +O 5.30079124 3.77893607 18.81275235 +C 5.72183829 5.39821054 17.17368183 +C 4.81021866 4.57695887 18.03190407 +H 6.73020827 5.50379056 17.5857637 +H 5.2467849 6.65208924 17.2538904 +H 3.7173667 4.69350068 17.91395039 +O 1.88413967 2.01788643 18.00918056 +C 0.35946522 0.4394564 16.91065212 +C 1.29723002 1.60430775 17.04291031 +H -0.47000607 0.45497414 17.62817364 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 353, +label = "CC=C[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.80485e-17,'m^2/(molecule*s)'), n=1.64521, Ea=(89.9753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02617, dn = +|- 0.00332861, dEa = +|- 0.0209635 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01802424 1.67538375 12.66083168 +Pt 2.87353918 1.66847474 12.56370951 +Pt 5.72911488 1.67085739 12.65353228 +Pt 1.46334491 4.10355478 12.57031656 +Pt 4.32077344 4.12415218 12.64851571 +Pt 7.10590045 4.09793229 12.68036226 +Pt 2.87701263 6.56493645 12.59361371 +Pt 5.70182465 6.54357225 12.62591026 +Pt 8.53653742 6.56753757 12.57108763 +Pt 0.07883617 0.05360336 14.94577035 +Pt 2.91746389 0.08188232 14.88097157 +Pt 5.73517264 0.03193363 14.9307894 +Pt 1.50507658 2.508421 14.9294073 +Pt 4.29682037 2.49675579 14.91868684 +Pt 7.12523412 2.47547218 15.21915127 +Pt 2.89728048 4.95629401 14.90683652 +Pt 5.72592626 4.99297469 15.15166529 +Pt 8.59864004 4.95939454 14.86354483 +C 3.81741663 4.92736429 18.38298453 +C 5.18117222 5.4892504 18.17300811 +C 6.12063454 5.16275397 17.22344231 +H 3.58312936 4.12154144 17.68700298 +H 3.71374744 4.56168559 19.41187694 +H 3.05928741 5.71245821 18.26299432 +H 5.48858565 6.24909526 18.89456089 +H 7.09513902 5.6369624 17.3460625 +O 8.26830991 2.76186764 17.89783653 +C 6.11866031 1.83860348 18.10628741 +C 7.07220412 2.6427902 17.25036283 +H 5.09890075 1.90211358 17.72791073 +H 6.15674636 2.20587467 19.13851308 +H 6.42602348 0.78858647 18.10229095 +H 6.48279208 3.86315099 17.20356641 +H 8.92992357 3.13843335 17.28129486 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 354, +label = "O=CC[Pt] + O=C=C[Pt] <=> O=C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.17465e-11,'m^2/(molecule*s)'), n=1.07827, Ea=(167.594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02238, dn = +|- 0.00285178, dEa = +|- 0.0179604 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *2 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {9,S} +12 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02058309 1.55190676 12.59305339 +Pt 2.83559093 1.55724753 12.58035638 +Pt 5.67468693 1.5618371 12.57616801 +Pt 1.45780704 4.02545406 12.61611917 +Pt 4.27762793 4.02228279 12.6670478 +Pt 7.04968359 4.03555941 12.66297237 +Pt 2.85588554 6.46174148 12.62213928 +Pt 5.66539263 6.44753447 12.65884951 +Pt 8.49620026 6.46332058 12.57748573 +Pt 0.03164574 -0.07818406 15.04320766 +Pt 2.87456807 -0.17105789 14.92759743 +Pt 5.66432471 -0.17199746 14.90065675 +Pt 1.44994419 2.29187732 14.94193181 +Pt 4.26369795 2.21729689 14.90753 +Pt 7.12033973 2.26282923 14.89316126 +Pt 2.85722253 4.71595262 15.0352245 +Pt 5.69134095 4.6700495 15.21402307 +Pt 8.54891985 4.73708722 14.90723108 +O 5.09634956 4.80096988 19.84457165 +C 5.97219927 4.44091933 17.65976435 +C 5.75183684 5.23297307 18.91562875 +H 6.99580844 4.60445019 17.30882025 +H 5.7184268 3.39244316 17.78597786 +H 6.26280087 6.21240426 18.968735 +O 3.88511647 7.19695151 17.88657293 +C 4.26700921 5.07573979 16.70926117 +C 4.11434729 6.54364961 16.90083389 +H 3.73178557 4.45602381 17.43220247 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 355, +label = "[Pt]=CCC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.99856e-08,'m^2/(molecule*s)'), n=0.620008, Ea=(252.173,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02827, dn = +|- 0.00359195, dEa = +|- 0.022622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06197196 1.61417769 12.80243937 +Pt 2.81908581 1.67058625 12.57738091 +Pt 5.67490733 1.66912542 12.6569496 +Pt 1.44243137 4.10104351 12.58900847 +Pt 4.25651177 4.1211376 12.60020193 +Pt 7.12114434 4.06739065 12.5812847 +Pt 2.8391188 6.56308094 12.67429694 +Pt 5.62651014 6.58832519 12.63122159 +Pt 8.50453389 6.57988594 12.56988351 +Pt 0.00914133 0.11629695 15.30883861 +Pt 2.84819986 0.0746079 14.8726463 +Pt 5.68833913 0.05970393 14.96613303 +Pt 1.38957182 2.50828106 14.95330556 +Pt 4.23896161 2.421388 14.98643242 +Pt 7.04590477 2.57845596 15.35772292 +Pt 2.80923157 4.97376012 15.0712417 +Pt 5.83981616 4.98647383 14.85508789 +Pt 8.60656481 4.99182652 14.85480761 +C 5.04598682 4.28221082 17.24159999 +C 6.41331091 4.07927457 16.68801586 +C 4.24344909 4.08589223 16.02513509 +H 4.73953593 3.86827549 18.21053145 +H 4.864306 5.58029238 17.40204774 +H 7.24932644 4.41174206 17.30596976 +C -0.1719351 0.69815248 19.58259222 +C 0.00378226 0.19414324 18.36656078 +C 0.19089809 -0.35019447 17.21782403 +H 0.63781865 1.17635551 20.12550786 +H -1.13926047 0.66125147 20.07551711 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 356, +label = "CC(C)[Pt] + [Pt] <=> CCC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.16524e-08,'m^2/(molecule*s)'), n=-0.245006, Ea=(77.681,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01284, dn = +|- 0.00164404, dEa = +|- 0.0103541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {13,S} +13 *4 X u0 p0 c0 {12,S} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07557923 1.6879702 12.63516402 +Pt 2.77118214 1.67210515 12.57824354 +Pt 5.61242544 1.69529964 12.63585821 +Pt 1.35181985 4.13859212 12.58633124 +Pt 4.18425409 4.13752134 12.59541882 +Pt 7.00204137 4.09429524 12.69088404 +Pt 2.77522781 6.5940795 12.5972372 +Pt 5.59531777 6.58854934 12.59565972 +Pt 8.42461631 6.57641172 12.57915776 +Pt -0.12103337 0.10900651 14.97728844 +Pt 2.69435945 0.12216687 14.94544875 +Pt 5.50075159 0.09220631 14.89065777 +Pt 1.31973977 2.57972669 14.89600546 +Pt 4.09241663 2.57406037 14.91316646 +Pt 6.95545188 2.60450241 15.16735311 +Pt 2.69775645 5.02752165 14.93200606 +Pt 5.50601335 5.05525238 14.94497872 +Pt 8.36742622 5.04695047 14.93481725 +C 8.1724019 2.93067919 18.21079317 +C 6.10889998 1.42726078 18.19479609 +C 6.86244657 2.57141562 17.52930171 +H 7.940334 3.20070298 19.25031098 +H 8.66309525 3.78432798 17.74334409 +H 8.87186821 2.09100339 18.23435873 +H 6.7086418 0.51580325 18.2641806 +H 5.85878497 1.74249047 19.21662056 +H 5.17520934 1.19314478 17.68167338 +H 6.21798352 3.44476349 17.43284538 +H 7.44792258 1.60452451 16.35462161 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 357, +label = "C=C(C)[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.44266e-20,'m^2/(molecule*s)'), n=2.84085, Ea=(117.365,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02377, dn = +|- 0.00302617, dEa = +|- 0.0190587 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00754032 1.60546842 12.63669411 +Pt 2.80491899 1.67004102 12.55948537 +Pt 5.6375662 1.63274235 12.57211672 +Pt 1.359548 4.12076941 12.6539028 +Pt 4.24245684 4.12287184 12.64161095 +Pt 7.05812021 4.10136947 12.61683891 +Pt 2.83863685 6.56214615 12.66750786 +Pt 5.63178988 6.5395649 12.64671096 +Pt 8.48548315 6.52422461 12.60292384 +Pt -0.03007679 0.00151342 15.15354573 +Pt 2.84167459 0.07021585 14.82819453 +Pt 5.61753051 0.01639086 14.94835743 +Pt 1.39408298 2.49671622 14.9382851 +Pt 4.20242447 2.45569428 14.89700593 +Pt 7.04918426 2.43475587 14.86301766 +Pt 2.76711851 4.90016494 14.96088295 +Pt 5.65916527 4.84416423 15.05863455 +Pt 8.42899548 4.93185701 15.18225114 +C 5.50951556 4.02314415 18.01237577 +C 7.60445236 5.20616566 17.12704153 +C 6.13263696 5.00381512 17.042089 +H 5.89614609 3.01123144 17.8337721 +H 4.42259799 3.98016173 17.91552647 +H 5.76764732 4.30120205 19.04395616 +H 8.11005502 4.48228978 17.77724825 +H 7.90127214 6.22953468 17.3797808 +N -0.49252642 0.07406909 18.05926424 +C 0.26696551 -0.20063472 17.01888282 +H -0.21303995 -0.16623497 19.0023836 +H -1.39556452 0.52972281 17.93758957 +H 1.24345986 -1.19199423 17.21156528 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 358, +label = "OC[Pt] + O=[Pt] <=> OC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38132e-14,'m^2/(molecule*s)'), n=1.64202, Ea=(101.6,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01505, dn = +|- 0.00192437, dEa = +|- 0.0121196 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0106493 1.60190601 12.65848288 +Pt 2.82420554 1.63899135 12.5754486 +Pt 5.65647268 1.65605408 12.57101737 +Pt 1.44941113 4.09405317 12.65864447 +Pt 4.24802384 4.11083814 12.64415859 +Pt 7.06016495 4.09586112 12.62363693 +Pt 2.81977918 6.54588375 12.58058017 +Pt 5.6407432 6.52275495 12.65526562 +Pt 8.47095158 6.53476773 12.57298088 +Pt -0.07466424 0.07659549 14.99367935 +Pt 2.78371888 0.03723986 14.91707813 +Pt 5.54568344 0.07048573 14.85563989 +Pt 1.39159073 2.46435446 14.96522725 +Pt 4.19639131 2.48087945 14.9033705 +Pt 7.06475031 2.4449786 14.94210295 +Pt 2.73539451 4.92760621 14.98770472 +Pt 5.81109624 4.82920289 15.06822861 +Pt 8.49888447 4.92192894 14.93864483 +O 6.55863649 5.56039664 17.86370046 +C 5.64227715 4.89947555 17.11630497 +H 5.43487428 3.94717139 17.6108344 +H 4.5405456 5.55926044 16.89370203 +H 6.7830535 6.41127228 17.43663917 +O 3.47838132 6.15333227 16.47287223 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 359, +label = "CCC[Pt] + CC(O)=[Pt] <=> CCC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74684e-10,'m^2/(molecule*s)'), n=0.186969, Ea=(73.1401,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02687, dn = +|- 0.00341601, dEa = +|- 0.0215139 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *2 X u0 p0 c0 {14,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *3 C u0 p0 c0 {10,S} {18,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05377216 1.65078196 12.68879718 +Pt 2.81048888 1.66143941 12.57400394 +Pt 5.65851285 1.67931963 12.65534337 +Pt 1.39104076 4.1116028 12.57039605 +Pt 4.22294805 4.11182371 12.5897612 +Pt 7.04862624 4.07755818 12.64900135 +Pt 2.82550434 6.58475927 12.64761905 +Pt 5.61337005 6.57827522 12.62884699 +Pt 8.4747433 6.5673012 12.5602116 +Pt -0.04909824 -0.0069664 15.19565068 +Pt 2.79790788 0.04846191 14.89556829 +Pt 5.58572151 0.04111437 14.91387547 +Pt 1.3882519 2.49503399 14.88483678 +Pt 4.17932907 2.50082221 14.93284694 +Pt 7.05097732 2.50909951 15.20931738 +Pt 2.76535697 4.93523724 14.90336642 +Pt 5.60571564 4.96054897 14.91775752 +Pt 8.45393979 4.97995285 14.88494453 +C 7.79390458 3.323507 18.10058688 +C 6.84918003 4.30820874 18.82534185 +C 7.02545211 2.45857741 17.14260229 +H 8.59303049 3.86874626 17.59502036 +H 8.26309703 2.67931663 18.85839406 +H 6.39746715 5.00729114 18.1214757 +H 7.42441476 4.88161274 19.55644961 +H 6.05609867 3.77651638 19.35786985 +H 6.15845019 1.95618491 17.58860991 +H 7.86021587 1.11604078 17.30396568 +O 1.18522464 0.27709418 17.86221819 +C -0.85983115 -0.89737073 18.08566065 +C -0.05901327 0.10318139 17.2721417 +H -1.90682051 -0.89299422 17.78099258 +H -0.46330043 -1.9071508 17.95590219 +H -0.78743312 -0.63081577 19.14752327 +H 1.74224597 0.82184662 17.27197475 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 360, +label = "CC=C[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.85353e-20,'m^2/(molecule*s)'), n=2.28539, Ea=(76.2396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03389, dn = +|- 0.0042938, dEa = +|- 0.0270423 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03309832 1.68063838 12.65940113 +Pt 2.85412796 1.67216455 12.65724463 +Pt 5.6527519 1.63646517 12.66611284 +Pt 1.40717503 4.09967825 12.58356711 +Pt 4.25939911 4.08118129 12.58937474 +Pt 7.0798318 4.06832361 12.64227995 +Pt 2.82253807 6.57704765 12.60202376 +Pt 5.67746067 6.57798555 12.55870666 +Pt 8.51263873 6.57253476 12.64560527 +Pt 0.05824313 0.05153178 14.90662557 +Pt 2.83744451 0.05286977 14.95373214 +Pt 5.69052182 -0.04961634 15.12937353 +Pt 1.42301423 2.50429953 14.95446169 +Pt 4.23768777 2.53693673 15.11305597 +Pt 7.02730778 2.48568934 15.15800784 +Pt 2.84655286 4.92830225 14.84413537 +Pt 5.67316307 5.01408683 14.8696368 +Pt 8.49400186 4.94008574 14.92750868 +C 4.43478707 3.80288763 18.04914599 +C 4.85508417 2.65530205 17.13687383 +C 6.32051576 2.51314072 16.98089144 +H 3.35349201 3.93462523 18.02639224 +H 4.72360254 3.5559928 19.07960877 +H 4.92071736 4.74342282 17.78244728 +H 4.35874963 1.74728693 17.48458492 +H 6.99158042 2.86448436 17.77440357 +O 6.84472668 -0.95611051 17.74075786 +C 5.95554329 -0.0923353 17.16078267 +H 5.02100122 -0.13413244 17.72956773 +H 6.35717217 1.02506482 17.29217173 +H 7.63390145 -1.02023626 17.16380443 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 361, +label = "CC[Pt] + N=C=[Pt] <=> CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.65487e-11,'m^2/(molecule*s)'), n=0.313262, Ea=(144.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03388, dn = +|- 0.0042923, dEa = +|- 0.0270328 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {11,S} +10 *1 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00523207 1.60748837 12.62345669 +Pt 2.82948982 1.63464109 12.56975175 +Pt 5.66469006 1.62760143 12.58597449 +Pt 1.41394716 4.08479432 12.56742642 +Pt 4.26491013 4.10024514 12.643671 +Pt 7.0470009 4.10404539 12.6483807 +Pt 2.8528978 6.5496383 12.65021716 +Pt 5.64161942 6.52271916 12.66935418 +Pt 8.50133345 6.53387927 12.57812136 +Pt -0.03354446 0.02486096 15.1376174 +Pt 2.84265032 0.00854688 14.87699306 +Pt 5.63097844 -0.00450459 14.9396649 +Pt 1.42384457 2.46846223 14.91718848 +Pt 4.22967163 2.42345319 14.89546006 +Pt 7.08318672 2.43916243 14.89466972 +Pt 2.79185066 4.88327692 14.91339287 +Pt 5.66311882 4.88506398 15.15990349 +Pt 8.51560553 4.89984659 14.92134528 +C 4.99538091 4.02673362 18.03034865 +C 5.70118266 4.95932867 17.09721313 +H 3.98228053 3.77710482 17.71116602 +H 4.97888577 4.4205414 19.05310538 +H 5.57272808 3.08880277 18.04915081 +H 6.58142491 5.45675846 17.51641377 +H 4.86740402 6.31640156 17.34491467 +N -0.4155839 0.69730438 18.01273705 +C 0.02208619 -0.04133615 17.10431344 +H -0.2360626 0.42498574 18.97976521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 362, +label = "C=CC[Pt] + NN[Pt] <=> C=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.33593e-11,'m^2/(molecule*s)'), n=0.635039, Ea=(87.2458,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01823, dn = +|- 0.0023271, dEa = +|- 0.014656 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05256796 1.62601265 12.62154287 +Pt 2.79436674 1.61269514 12.5729609 +Pt 5.64820294 1.60693564 12.68206016 +Pt 1.37124241 4.06731128 12.58127276 +Pt 4.21668942 4.07120283 12.57645424 +Pt 7.0311515 4.03106558 12.65342061 +Pt 2.78385364 6.52219302 12.59997623 +Pt 5.64222633 6.51096683 12.56827708 +Pt 8.47965351 6.53120446 12.65217675 +Pt -0.07556165 -0.03607238 14.86361935 +Pt 2.69910525 -0.01754497 14.94157151 +Pt 5.53234743 -0.06767332 15.05559004 +Pt 1.34080397 2.42724067 14.91667517 +Pt 4.12983561 2.4259364 14.88665725 +Pt 6.99242917 2.48943959 15.16711468 +Pt 2.73938772 4.85558854 14.89930932 +Pt 5.55409992 4.90143095 14.94909462 +Pt 8.38653731 4.87288782 14.93209738 +C 6.59174077 3.31516616 18.12972088 +C 7.13761671 2.34593397 17.20046482 +C 5.3596289 3.88378691 18.10201509 +H 7.23516899 3.56819274 18.97604685 +H 8.14860852 2.03488582 17.47904589 +H 6.3895721 1.21084242 17.25976642 +H 5.05615836 4.58800808 18.86783404 +H 4.62699616 3.63165966 17.34303397 +N 4.72421744 -0.10663401 18.0511842 +N 5.79016492 0.0573745 17.15073185 +H 4.48769132 -1.09181298 18.16685675 +H 3.91120097 0.38862026 17.69283677 +H 6.50399579 -0.62899322 17.41038176 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 363, +label = "O=C=C[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.91536e-09,'m^2/(molecule*s)'), n=0.746779, Ea=(132.382,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01427, dn = +|- 0.0018253, dEa = +|- 0.0114957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 *2 N u0 p1 c0 {7,S} {8,S} {9,S} {10,vdW} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *1 X u0 p0 c0 {6,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} {10,vdW} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02808554 1.6340696 12.60663993 +Pt 2.86906688 1.64336821 12.64388265 +Pt 5.65535002 1.63828712 12.66825878 +Pt 1.375962 4.08739426 12.62986069 +Pt 4.21991785 4.07026376 12.59972917 +Pt 7.07196995 4.08616223 12.61122498 +Pt 2.81411776 6.53129042 12.58459689 +Pt 5.65623774 6.56102077 12.56488465 +Pt 8.48241601 6.50569786 12.64164113 +Pt -0.03252977 -0.04659411 14.92856587 +Pt 2.7931803 -0.04158089 14.94459662 +Pt 5.62847483 -0.06379899 14.94436234 +Pt 1.41092999 2.39660288 14.88976615 +Pt 4.20483934 2.4224387 15.08361889 +Pt 7.12454817 2.40091222 15.00468953 +Pt 2.77536651 4.89080995 14.92407608 +Pt 5.60312131 4.930082 14.83608838 +Pt 8.43610116 4.86652671 15.1592802 +O 8.14139917 5.02810292 18.01176591 +C 7.25145816 2.98691706 16.97731091 +C 7.8961703 4.28338587 17.09789916 +H 7.74925771 2.24627508 17.61562168 +N 4.59263815 2.64392828 17.12039904 +H 4.39143829 1.77150616 17.61237571 +H 3.99680044 3.36465532 17.53034738 +H 5.90688338 2.93195364 17.19676274 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 364, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.87003e-08,'m^2/(molecule*s)'), n=0.435436, Ea=(131.285,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04567, dn = +|- 0.00575371, dEa = +|- 0.0362367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01773084 1.62412396 12.58886133 +Pt 2.8543411 1.62442736 12.600002 +Pt 5.68140443 1.61535015 12.63724237 +Pt 1.43414206 4.08519339 12.59445533 +Pt 4.26631658 4.09194302 12.61211697 +Pt 7.0895769 4.09450234 12.6112349 +Pt 2.82512669 6.55188291 12.6663812 +Pt 5.67969117 6.4989416 12.63297131 +Pt 8.53575365 6.55026722 12.65609108 +Pt 0.05310749 -0.00158206 14.948966 +Pt 2.8403698 -0.00918805 14.94702898 +Pt 5.70308345 -0.02117513 15.2195184 +Pt 1.44464619 2.45139534 14.92311751 +Pt 4.20857225 2.43688901 14.95666482 +Pt 7.1740527 2.45538763 14.94375755 +Pt 2.84091747 4.92000747 14.94388541 +Pt 5.69947602 4.93044801 15.13755255 +Pt 8.55647847 4.92380484 14.93911654 +N 5.65862486 2.78101698 17.43149273 +C 5.61924903 3.1897463 16.18503088 +H 6.29852478 3.22365284 18.08942273 +H 5.67245193 1.5001488 17.40820881 +O 4.69638484 -0.46517725 17.96519327 +C 5.71751372 0.10028721 17.25912237 +H 6.65386158 -0.22492341 17.72765448 +H 3.84606257 -0.2315417 17.54445895 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 365, +label = "CN[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.01741e-14,'m^2/(molecule*s)'), n=1.57733, Ea=(54.5818,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.015, dn = +|- 0.00191763, dEa = +|- 0.0120772 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02529241 1.58589722 12.62667963 +Pt 2.85205619 1.63280161 12.57107344 +Pt 5.66897325 1.64087789 12.5685537 +Pt 1.45612226 4.07198211 12.58920789 +Pt 4.25335191 4.11385098 12.74072555 +Pt 7.06123197 4.07725922 12.60166105 +Pt 2.85816811 6.52857579 12.61632975 +Pt 5.65440823 6.51704375 12.66845132 +Pt 8.50208638 6.52416582 12.56111406 +Pt 0.03048257 -0.00867644 15.11195118 +Pt 2.88836083 -0.01201436 14.87455295 +Pt 5.67713243 -0.00714349 14.85115894 +Pt 1.47407343 2.41357192 14.92762947 +Pt 4.28896797 2.38638084 14.93802953 +Pt 7.14395649 2.4087844 14.89305288 +Pt 2.89034993 4.86999321 15.04691231 +Pt 5.77696263 4.82758302 15.10775268 +Pt 8.55732637 4.86158012 14.85352488 +N 5.97217668 5.11210392 17.14939809 +C 5.73077953 3.99044678 18.07327707 +H 5.78062042 4.36978867 19.1024778 +H 4.73887355 3.57388169 17.90191744 +H 6.47397606 3.1925081 17.96295846 +H 6.91800081 5.46568828 17.30145294 +O -1.71034557 -2.10154171 17.17869876 +C -0.14439403 -0.26373511 17.15585666 +C -1.19039945 -1.06059169 17.69713807 +H 0.05642585 0.64629425 17.72267868 +H 0.79995249 -1.1279494 17.29772575 +H -1.49157086 -0.87476548 18.74056922 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 366, +label = "NN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.14448e-08,'m^2/(molecule*s)'), n=0.379993, Ea=(22.7133,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03361, dn = +|- 0.00425873, dEa = +|- 0.0268214 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 *2 N u0 p1 c0 {8,S} {9,S} {10,S} {11,vdW} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} {11,vdW} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,vdW} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00892955 1.63837726 12.65373749 +Pt 2.88494335 1.63249473 12.63684398 +Pt 5.69747444 1.64021675 12.67860236 +Pt 1.4542945 4.07025769 12.60155561 +Pt 4.28443945 4.05643227 12.63373812 +Pt 7.121208 4.06384074 12.62286593 +Pt 2.86839401 6.52466566 12.57854479 +Pt 5.69592775 6.53914147 12.56279966 +Pt 8.52698937 6.52905124 12.57871515 +Pt 0.08100719 -0.05784237 14.92983593 +Pt 2.89437244 -0.05987957 14.93223882 +Pt 5.73680671 -0.07071944 14.90744436 +Pt 1.47993284 2.41166452 14.94480909 +Pt 4.26869941 2.40951559 15.07860794 +Pt 7.17122393 2.42064011 15.08927496 +Pt 2.89460716 4.88623874 14.93562911 +Pt 5.73979101 4.9078226 14.88315746 +Pt 8.581775 4.88570814 14.93440059 +N 7.65227075 1.64237941 18.01954871 +N 6.9720602 2.56294819 17.18158387 +H 8.65575165 1.68521918 17.83916829 +H 7.33909637 0.70477495 17.77469289 +H 7.31119538 3.4918031 17.43349603 +N 4.40587116 2.42794787 17.15537124 +H 3.96504848 1.58546089 17.52302362 +H 3.87736291 3.2206823 17.51749124 +H 5.75064205 2.49824747 17.32088002 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 367, +label = "CC(C)[Pt] + vacantX <=> [Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.15325e-11,'m^2/(molecule*s)'), n=0.921365, Ea=(80.5621,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06339, dn = +|- 0.00791896, dEa = +|- 0.0498734 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,D} +11 *2 H u0 p0 c0 {12,S} +12 *4 X u0 p0 c0 {11,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06744137 1.6730118 12.64097079 +Pt 2.79438421 1.65886117 12.57247157 +Pt 5.63393753 1.69150735 12.64455522 +Pt 1.36856242 4.13290148 12.57645758 +Pt 4.19920988 4.12559876 12.60465434 +Pt 7.01715933 4.08578983 12.68234524 +Pt 2.79674069 6.58711768 12.61652883 +Pt 5.58642355 6.57960593 12.6514903 +Pt 8.42723161 6.55888276 12.56572199 +Pt -0.09045394 0.06097117 15.0810077 +Pt 2.72933965 0.08152932 14.94681627 +Pt 5.50694355 0.04834078 14.85502734 +Pt 1.35801901 2.54835806 14.84753478 +Pt 4.12829032 2.53426838 14.93016682 +Pt 6.98623163 2.54910469 15.23311519 +Pt 2.72181941 4.98470396 14.93710101 +Pt 5.55590292 4.97140622 14.9794892 +Pt 8.38235894 4.99966548 14.94054278 +C 8.38815421 2.58763802 17.92920782 +C 6.17247575 1.40738333 17.92908937 +C 7.29238438 1.97233416 17.09276768 +H 7.99582343 3.53285318 18.3316797 +H 9.2964363 2.81983858 17.37331949 +H 8.63623449 1.94331859 18.78003979 +H 6.5693844 0.84200273 18.77928783 +H 5.60625226 2.25990055 18.33128547 +H 5.47634156 0.78183221 17.37227005 +H 8.05805262 0.57428716 16.61400537 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 368, +label = "OCC[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.47768e-13,'m^2/(molecule*s)'), n=1.81429, Ea=(150.779,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03577, dn = +|- 0.00452842, dEa = +|- 0.0285199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00718221 1.56781295 12.589081 +Pt 2.83873335 1.57135902 12.58620489 +Pt 5.67455085 1.57359872 12.595213 +Pt 1.42311968 4.07426599 12.5504086 +Pt 4.27330969 4.0338972 12.61832785 +Pt 7.07659495 4.03345321 12.62281537 +Pt 2.86767309 6.50715313 12.65716514 +Pt 5.6661485 6.46979046 12.63333401 +Pt 8.46684509 6.5171093 12.68296692 +Pt 0.04345582 -0.12173305 15.06642783 +Pt 2.86927066 -0.17371435 15.04077417 +Pt 5.71054474 -0.14655803 14.97361027 +Pt 1.43426691 2.40505842 14.83691573 +Pt 4.2540884 2.27007787 14.90988274 +Pt 7.11996494 2.2758954 14.92831442 +Pt 2.84832056 4.76735563 14.92631555 +Pt 5.68363942 4.62873359 15.01767233 +Pt 8.5438465 4.76035984 14.93773193 +O 4.5283311 3.85717504 19.50795374 +C 4.42141425 4.6135435 18.28855835 +C 5.72225224 4.57473187 17.48658128 +H 4.16990859 5.62730897 18.61314846 +H 3.58821166 4.24965828 17.67343645 +H 6.59365556 4.88995125 18.07765549 +H 5.93097951 3.54055067 17.19747949 +H 4.65307952 2.92593958 19.27397678 +N 1.62974794 0.62928633 17.63504599 +N 1.5247868 -0.23479657 16.59202707 +H 0.93705275 0.47475329 18.36384013 +H 1.76415985 1.60976664 17.38257392 +H 1.46740666 -1.56017266 16.8865424 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 369, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98823e-13,'m^2/(molecule*s)'), n=1.74932, Ea=(323.469,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11916, dn = +|- 0.0145042, dEa = +|- 0.0913472 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01231788 1.59561238 12.7039718 +Pt 2.8572824 1.6357193 12.61702938 +Pt 5.67349329 1.62555035 12.63608226 +Pt 1.41942976 4.05808498 12.56640698 +Pt 4.25755179 4.06465038 12.59099494 +Pt 7.09761949 4.04600582 12.58244878 +Pt 2.86104308 6.54023567 12.64992852 +Pt 5.65209715 6.54607024 12.65284728 +Pt 8.50452207 6.52497535 12.56851915 +Pt -0.00223708 -0.0390085 15.19438188 +Pt 2.87500559 -0.0079815 14.89877396 +Pt 5.64395859 -0.05318604 14.92001308 +Pt 1.4376631 2.44523917 14.94195393 +Pt 4.22526347 2.43103638 15.09346563 +Pt 7.09973087 2.42985662 15.10659807 +Pt 2.79888907 4.86476002 14.8730653 +Pt 5.73585512 4.88804496 14.89337702 +Pt 8.54462376 4.89095709 14.89780501 +C 5.64495045 3.48087669 17.63105847 +C 4.81251923 5.50591236 17.85866925 +C 5.61554902 3.33081856 16.22441745 +H 4.94917726 2.88935931 18.2235706 +H 6.60203307 3.69700366 18.10066377 +H 5.74196231 5.80280606 17.41627028 +H 3.97859444 5.11679934 17.30526221 +H 4.69044019 5.64566014 18.92800576 +O -0.04600848 -0.05673084 17.09522727 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 370, +label = "CC[Pt] + O=C=C[Pt] <=> CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49428e-13,'m^2/(molecule*s)'), n=1.63479, Ea=(133.375,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01664, dn = +|- 0.00212663, dEa = +|- 0.0133935 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00892722 1.63679624 12.62898727 +Pt 2.81861953 1.63981209 12.59563922 +Pt 5.66602653 1.65621057 12.58670429 +Pt 1.40472823 4.12672298 12.5633539 +Pt 4.26131836 4.1312386 12.61698895 +Pt 7.05375442 4.12965863 12.65548763 +Pt 2.85998907 6.58958217 12.65824742 +Pt 5.66778402 6.54793179 12.66519591 +Pt 8.47086719 6.58067428 12.64433214 +Pt -0.01146042 0.04061586 15.10371974 +Pt 2.85361301 0.07293773 15.10021168 +Pt 5.64055852 0.05644472 14.95287402 +Pt 1.39799855 2.55289839 14.8921023 +Pt 4.23853844 2.49916541 14.86214995 +Pt 7.06794672 2.49995553 14.93242316 +Pt 2.78009405 4.95271209 14.90793799 +Pt 5.63633866 4.89709874 15.15926008 +Pt 8.49691917 4.96206165 14.94478373 +C 4.62850563 4.19309557 18.02162564 +C 5.56753072 5.00435473 17.16746635 +H 3.58496319 4.2857817 17.71312786 +H 4.72017267 4.49459676 19.0717663 +H 4.89594901 3.13103115 17.95366326 +H 6.57009904 5.11477447 17.59312272 +H 5.14492373 6.20049692 17.26156227 +O 2.83886308 0.89056547 17.89154856 +C 0.71923773 0.17846595 16.93588131 +C 2.18338435 0.50552476 16.94869298 +H 0.11882726 0.54093788 17.77737141 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 371, +label = "CC(C)[Pt] + OC=[Pt] <=> CC(C)=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.73755e-11,'m^2/(molecule*s)'), n=0.327934, Ea=(69.8968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01616, dn = +|- 0.00206496, dEa = +|- 0.013005 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {13,S} {15,S} +13 *1 C u0 p0 c0 {12,S} {14,S} {16,D} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0424944 1.65429394 12.67213271 +Pt 2.82089178 1.65696456 12.56845717 +Pt 5.67200983 1.67883109 12.65750661 +Pt 1.40106808 4.11255883 12.56914838 +Pt 4.2312696 4.11841716 12.58493118 +Pt 7.05741181 4.07732301 12.65301182 +Pt 2.83357278 6.58429045 12.64165943 +Pt 5.62246844 6.58191534 12.63517774 +Pt 8.47943231 6.56512618 12.56225514 +Pt -0.02098179 0.02045086 15.15994621 +Pt 2.81033389 0.05388226 14.91391944 +Pt 5.59475157 0.03776663 14.9081901 +Pt 1.39547934 2.5009958 14.86912294 +Pt 4.18745698 2.50996376 14.90116911 +Pt 7.05505182 2.50901378 15.23548636 +Pt 2.78045601 4.94101315 14.91308757 +Pt 5.62386907 4.95406722 14.91580445 +Pt 8.4635315 4.97834619 14.88594101 +C 8.18053189 3.21986176 17.97999672 +C 5.89260455 2.13704873 18.01342016 +C 7.13823548 2.43641594 17.21669584 +H 7.90130539 4.28120853 17.94615236 +H 9.17777655 3.13697825 17.5443051 +H 8.20972389 2.90880655 19.03038639 +H 5.26562886 1.36745071 17.56275169 +H 6.14314055 1.85414544 19.0426181 +H 5.29890961 3.06153832 18.05262799 +H 7.77431528 1.10370838 17.30700234 +O -0.64253836 -0.91996314 17.91010731 +C -0.06477281 0.09724461 17.18616438 +H 0.8867959 0.36470987 17.65764873 +H -1.34632857 -1.33313162 17.37210566 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 372, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.86273e-07,'m^2/(molecule*s)'), n=0.247893, Ea=(116.459,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0496, dn = +|- 0.00623727, dEa = +|- 0.0392822 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01637515 1.66372052 12.6584164 +Pt 2.8516911 1.58408786 12.61130821 +Pt 5.71769909 1.65029569 12.5962127 +Pt 1.47052513 4.09529012 12.55683569 +Pt 4.28033499 4.10010019 12.59827335 +Pt 7.12102848 4.09263487 12.62498337 +Pt 2.83005019 6.56459953 12.62856266 +Pt 5.71482013 6.49681323 12.6692967 +Pt 8.51437029 6.57431632 12.66511776 +Pt 0.12188067 -0.02915977 14.90148026 +Pt 2.89400037 -0.02469402 15.14017498 +Pt 5.85126088 0.03774467 15.088141 +Pt 1.58098839 2.51291115 14.89492523 +Pt 4.289356 2.48926718 14.86857063 +Pt 7.4153158 2.47915819 15.09837203 +Pt 2.95135828 4.95010731 14.94399755 +Pt 5.73402153 4.84257987 15.09235538 +Pt 8.70333464 4.96304727 14.86643407 +C 6.30898078 2.51346449 17.03265113 +C 6.50727376 3.8725212 16.65934676 +C 5.46145168 1.67178257 16.22515057 +H 6.79355467 2.11225904 17.9231791 +H 7.12358004 4.4698012 17.33114522 +O 3.73139068 0.37071317 17.78563833 +N 2.78849593 -0.06650394 17.04165976 +H 4.53583923 0.81681759 17.18710873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 373, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.1223e-10,'m^2/(molecule*s)'), n=0.796718, Ea=(174.476,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03083, dn = +|- 0.00391162, dEa = +|- 0.0246353 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00085853 1.61120649 12.58954525 +Pt 2.83220233 1.61379377 12.59125702 +Pt 5.66082618 1.61804661 12.5939801 +Pt 1.41352426 4.1211984 12.54997554 +Pt 4.26081692 4.0798715 12.61435586 +Pt 7.07016661 4.08022653 12.60915987 +Pt 2.86094474 6.56507646 12.67068494 +Pt 5.66153346 6.51603322 12.63668108 +Pt 8.4612178 6.56334228 12.67508132 +Pt -0.01159563 -0.05194018 15.07138077 +Pt 2.83266912 -0.05096465 15.06850265 +Pt 5.66048614 -0.05372802 14.97514525 +Pt 1.41354419 2.50393937 14.8302129 +Pt 4.22916208 2.36548743 14.92054339 +Pt 7.09372339 2.36454068 14.90716646 +Pt 2.81766764 4.85550146 14.92421262 +Pt 5.66699107 4.71161647 14.99661728 +Pt 8.50982858 4.86082499 14.94039356 +O 4.57362548 4.62583341 19.66284456 +C 4.40247537 4.6387754 18.23426543 +C 5.74629712 4.72089962 17.50413978 +H 3.77787728 5.51334617 18.03806954 +H 3.84720704 3.75437804 17.89480486 +H 6.52351441 5.17823815 18.13301817 +H 6.1275293 3.72972625 17.25060572 +H 5.03872647 3.81504233 19.91165571 +N 1.40671809 -0.11191729 16.53320832 +C 1.41876045 0.78567479 17.69087786 +H 1.44064132 1.84598739 17.41170932 +H 0.52380813 0.59868983 18.29510533 +H 2.30524782 0.56469963 18.29765962 +H 1.44666725 -1.49862621 16.83679916 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 374, +label = "OC[Pt] + O=C(O)[Pt] <=> O=C(O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32195e-13,'m^2/(molecule*s)'), n=0.261238, Ea=(166.688,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03081, dn = +|- 0.00390902, dEa = +|- 0.0246189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08122687 1.66665245 12.60829612 +Pt 2.75627647 1.68272018 12.57973889 +Pt 5.58527769 1.67879782 12.60157581 +Pt 1.32751369 4.11874173 12.56891008 +Pt 4.18829014 4.14211895 12.65667902 +Pt 6.9726145 4.13331982 12.64443396 +Pt 2.75830372 6.58485098 12.59665186 +Pt 5.57658268 6.55418823 12.62873941 +Pt 8.41834473 6.5763766 12.58156948 +Pt -0.18840968 0.1169824 14.94500388 +Pt 2.65933457 0.10271446 14.8767585 +Pt 5.47292689 0.08975406 14.93487565 +Pt 1.22904682 2.54423146 14.93428006 +Pt 4.05463405 2.51921243 14.93944929 +Pt 6.88700887 2.54092222 14.95396989 +Pt 2.60105832 4.97374059 14.88002552 +Pt 5.45287037 4.99223639 15.19759785 +Pt 8.32218476 4.99008215 14.91653071 +O 7.34607298 6.5522096 17.97717655 +C 6.7798612 5.36500153 18.11312062 +H 6.27329282 5.24712514 19.06072394 +H 7.22888094 4.50042458 17.63773156 +H 7.8791732 6.59493079 17.14642513 +O 4.38593749 4.15245073 17.77837155 +O 4.28933361 6.40284668 17.4247927 +C 4.83075408 5.31777534 17.16445494 +H 3.57548793 4.38007532 18.2759912 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 375, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.21814e-08,'m^2/(molecule*s)'), n=0.924491, Ea=(109.443,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01748, dn = +|- 0.00223281, dEa = +|- 0.0140622 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00943536 1.65930534 12.58768247 +Pt 2.86630654 1.66195319 12.6115288 +Pt 5.67971678 1.65319783 12.66069614 +Pt 1.43427616 4.10695858 12.57213881 +Pt 4.27459179 4.10516827 12.60608765 +Pt 7.08778808 4.1108571 12.60214956 +Pt 2.82575073 6.57933242 12.64767499 +Pt 5.68553407 6.52811148 12.60566171 +Pt 8.53535151 6.58227048 12.6526845 +Pt 0.05956956 0.04998373 14.89562816 +Pt 2.8124589 0.04492131 14.91986507 +Pt 5.67039731 -0.01470269 15.1191308 +Pt 1.43243477 2.49867761 14.91013344 +Pt 4.22222997 2.47655639 15.04460151 +Pt 7.13411077 2.50652047 14.99522303 +Pt 2.84707041 4.9255037 14.88383189 +Pt 5.68915092 4.99883074 15.10024149 +Pt 8.53801031 4.93266776 14.89064905 +N 5.68597044 3.17548923 17.52750685 +C 5.62283351 3.34979315 16.19592643 +H 6.11640758 3.87648517 18.11609816 +H 5.62913062 2.21838305 17.87346127 +O 5.73834953 0.17549031 16.95161538 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 376, +label = "OC[Pt] + N[Pt] <=> C=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.69545e-13,'m^2/(molecule*s)'), n=1.07041, Ea=(234.356,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06149, dn = +|- 0.00768788, dEa = +|- 0.0484181 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06866722 1.64517145 12.61571367 +Pt 2.76829893 1.66078719 12.58762828 +Pt 5.59193124 1.6614056 12.61486015 +Pt 1.35154339 4.11075228 12.56641626 +Pt 4.20133924 4.12368802 12.6597561 +Pt 6.99749064 4.11569298 12.62835008 +Pt 2.77893553 6.57894453 12.63841238 +Pt 5.59625819 6.54659409 12.65911641 +Pt 8.43190349 6.56530473 12.58286237 +Pt -0.20367331 0.04850109 14.97972521 +Pt 2.717446 0.06191646 14.95984254 +Pt 5.47473214 0.04437938 14.96238104 +Pt 1.27658597 2.51326439 14.92848472 +Pt 4.07294151 2.47449408 14.96040052 +Pt 6.9272554 2.49803975 14.94955587 +Pt 2.64358575 4.91937376 14.92750558 +Pt 5.52088799 4.90747456 15.11378297 +Pt 8.37120651 4.95265275 14.9130334 +O 5.55021823 6.71094945 17.60267015 +C 5.57844237 5.00972163 17.06950347 +H 4.71439882 4.67137797 17.64224205 +H 6.52365655 4.79786595 17.56820592 +H 6.21172305 7.08387504 16.85167224 +N 8.51465842 -0.01542337 17.14876571 +H 7.7974273 -0.56274051 17.62885435 +H 8.55419718 0.91893114 17.5626194 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 377, +label = "O=CC=[Pt] + C[Pt] <=> C=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89252e-13,'m^2/(molecule*s)'), n=1.55941, Ea=(135.171,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01191, dn = +|- 0.00152483, dEa = +|- 0.00960333 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00842438 1.57595755 12.57361029 +Pt 2.83229111 1.58178876 12.56795695 +Pt 5.65717352 1.57835406 12.5765598 +Pt 1.38746898 4.04620876 12.6393351 +Pt 4.27687311 4.04799263 12.64014308 +Pt 7.07834385 4.04650725 12.67529092 +Pt 2.83166802 6.48672934 12.58817018 +Pt 5.67054416 6.45978734 12.64790398 +Pt 8.49241465 6.46540928 12.64155902 +Pt -0.00280428 -0.10517598 14.92039572 +Pt 2.84112679 -0.06793576 14.92985491 +Pt 5.67652947 -0.10181185 14.92696023 +Pt 1.42856281 2.3146521 14.91410493 +Pt 4.24266165 2.31589805 14.91414957 +Pt 7.08635447 2.29758288 14.88034593 +Pt 2.83490725 4.78156445 14.90215729 +Pt 5.68448183 4.7809483 15.14688322 +Pt 8.50031519 4.79420703 15.13604524 +O 4.22695056 5.61589349 18.58663899 +C 5.22919461 5.80349536 17.91488916 +C 5.80508862 4.67018203 17.12653091 +H 5.72083927 6.7912517 17.83915731 +H 5.61518843 3.68472837 17.56321532 +C 8.39615602 4.76634623 17.11118537 +H 8.69274024 5.67355298 17.64255813 +H 8.67442216 3.8360789 17.60986819 +H 7.12302787 4.77614907 17.32693397 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 378, +label = "OCC#[Pt] + vacantX <=> OC[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2686e-07,'m^2/(molecule*s)'), n=0.287718, Ea=(170.038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04771, dn = +|- 0.00600431, dEa = +|- 0.037815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02516648 1.64526512 12.63927284 +Pt 2.82673847 1.64144175 12.55986194 +Pt 5.66729254 1.64933123 12.64191107 +Pt 1.39499601 4.10931496 12.62774927 +Pt 4.24984784 4.10802885 12.63673136 +Pt 7.06690565 4.09774481 12.62259542 +Pt 2.82140692 6.54814066 12.60650444 +Pt 5.65006555 6.53623902 12.62494188 +Pt 8.48156198 6.53645727 12.62080544 +Pt -0.01454035 -0.00808144 14.96519619 +Pt 2.80650309 0.05709145 14.93672364 +Pt 5.63013895 -0.00553726 14.94775517 +Pt 1.44784217 2.4421073 14.90852155 +Pt 4.17829148 2.4444334 14.93610762 +Pt 7.05570235 2.37935126 15.08375132 +Pt 2.81168254 4.92159456 14.96222934 +Pt 5.58446597 4.94134713 15.09423239 +Pt 8.53902224 4.94360167 15.07974477 +O 8.42165132 2.48263183 18.04905965 +C 7.14718246 2.58575551 17.65545568 +C 7.06993573 4.11080921 15.97611295 +H 6.57707914 1.67497731 17.49230727 +H 6.62207859 3.39440599 18.14539937 +H 8.84369463 1.70250275 17.64201389 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 379, +label = "OC[Pt] + NC=[Pt] <=> OC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.42094e-19,'m^2/(molecule*s)'), n=2.67399, Ea=(93.456,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01981, dn = +|- 0.00252716, dEa = +|- 0.015916 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01087363 1.58755783 12.64000634 +Pt 2.84296142 1.61837867 12.57712932 +Pt 5.6735739 1.61535452 12.59724131 +Pt 1.42620195 4.06493306 12.56840655 +Pt 4.28052343 4.07447703 12.65476326 +Pt 7.06865789 4.07651488 12.64786365 +Pt 2.86478592 6.52646047 12.65081253 +Pt 5.65691698 6.50285618 12.6655415 +Pt 8.50839798 6.51404467 12.57467222 +Pt -0.01324061 -0.01617721 15.14986394 +Pt 2.85420633 -0.03579155 14.88154116 +Pt 5.64818687 -0.04546827 14.92555816 +Pt 1.43234573 2.42183466 14.92000091 +Pt 4.24626007 2.38478666 14.94091862 +Pt 7.08917874 2.40235088 14.93085288 +Pt 2.80854019 4.84043229 14.91868916 +Pt 5.66085718 4.84596555 15.15154015 +Pt 8.52510731 4.86188809 14.93168969 +O 6.70682498 4.97142953 17.89942682 +C 5.59401835 4.92457576 17.13356792 +H 4.80008421 4.3906093 17.66702004 +H 4.94076725 6.15921526 17.23484249 +H 7.46916326 5.2309945 17.33927411 +N -1.04505753 -0.10238943 17.95668479 +C 0.09383547 -0.09063632 17.1935542 +H -1.1086704 0.46564193 18.78742775 +H -1.91313312 -0.44151867 17.56813252 +H 0.86550594 0.55501019 17.62382482 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 380, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.71003e-08,'m^2/(molecule*s)'), n=0.606599, Ea=(171.076,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0139, dn = +|- 0.00177837, dEa = +|- 0.0112002 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01199829 1.61043989 12.70960203 +Pt 2.83375564 1.6697146 12.66455084 +Pt 5.63721977 1.63395793 12.64439095 +Pt 1.39341139 4.14147974 12.81442793 +Pt 4.1466569 4.06306453 12.54001323 +Pt 7.15103089 4.03228864 12.53768313 +Pt 2.8264141 6.53802347 12.66967288 +Pt 5.65718153 6.60846986 12.5673636 +Pt 8.47896977 6.50548495 12.64617773 +Pt 0.01599981 -0.04240633 15.18770557 +Pt 2.79899212 0.02895165 14.93721518 +Pt 5.56083064 -0.04812085 14.9230131 +Pt 1.40166597 2.4511526 15.00767665 +Pt 4.18410881 2.4442723 15.22629122 +Pt 7.08452748 2.33643982 15.10021086 +Pt 2.80510276 4.93513909 15.2649864 +Pt 5.64387385 4.81296198 14.57153159 +Pt 8.38274563 4.84955328 15.34718768 +C 6.04779815 4.31385491 17.20421151 +C 7.34391428 4.9493402 16.99134473 +C 5.71362736 3.40251666 16.06077766 +H 5.84441219 3.96881409 18.22785407 +H 7.76177715 5.52288948 17.82249823 +C 3.29863174 6.37555588 17.9782789 +C 3.81829009 6.00006531 16.61710495 +H 4.02374863 7.00746408 18.50488651 +H 2.35730524 6.9313639 17.89531388 +H 3.1169971 5.47708679 18.58003074 +H 5.08702457 5.21076942 17.0398728 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 381, +label = "CC(C)=[Pt] + O=CC[Pt] <=> CC(C)[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.46771e-11,'m^2/(molecule*s)'), n=0.563477, Ea=(61.5476,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02578, dn = +|- 0.00327889, dEa = +|- 0.0206503 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *6 X u0 p0 c0 {7,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03506722 1.59663895 12.56375746 +Pt 2.86054983 1.60788042 12.58446651 +Pt 5.68527953 1.61605919 12.60293792 +Pt 1.43673144 4.06806353 12.57201356 +Pt 4.28729437 4.07239031 12.64196943 +Pt 7.08656899 4.10145465 12.62761297 +Pt 2.82600332 6.54097347 12.65144634 +Pt 5.68543333 6.4759239 12.66130855 +Pt 8.5472142 6.54449002 12.65495207 +Pt 0.05769053 -0.03795818 14.92561157 +Pt 2.85647092 -0.05687156 14.93326244 +Pt 5.7084797 0.04532628 15.18046872 +Pt 1.46928286 2.41085356 14.89943688 +Pt 4.26510795 2.38648993 14.96075828 +Pt 7.18290508 2.43890004 14.83563015 +Pt 2.85253841 4.86825294 14.88281301 +Pt 5.68909083 4.81466609 15.26735829 +Pt 8.56424865 4.88444222 14.91177126 +C 6.89691042 4.52983604 18.03709291 +C 4.40224449 4.94489464 18.00453939 +C 5.61853761 4.501297 17.23040656 +H 7.20401343 5.58163471 18.12946504 +H 7.7191929 3.98738853 17.57099479 +H 6.72630609 4.14403355 19.04905376 +H 4.40627573 4.52299973 19.01573254 +H 3.45960492 4.68714867 17.51844296 +H 4.4442945 6.03866831 18.0915222 +O 3.72241524 1.89584345 18.0169387 +C 5.70286576 0.7451486 17.16520235 +C 4.7556259 1.89599749 17.37669448 +H 6.72871273 1.04774073 17.39007846 +H 5.37964948 -0.09126963 17.79127648 +H 5.30122963 3.02243021 17.23037168 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 382, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.00168e-19,'m^2/(molecule*s)'), n=2.69135, Ea=(66.6484,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02592, dn = +|- 0.00329738, dEa = +|- 0.0207668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02624725 1.66191386 12.64216508 +Pt 2.850987 1.68521034 12.57646277 +Pt 5.69014133 1.68972478 12.5791976 +Pt 1.42807549 4.12761287 12.57084976 +Pt 4.28654101 4.14931415 12.62047703 +Pt 7.07332292 4.16632832 12.65676833 +Pt 2.86733141 6.59533876 12.60239736 +Pt 5.67542478 6.56955647 12.68221976 +Pt 8.51618574 6.57859707 12.5737053 +Pt 0.05329525 0.19670178 15.00681638 +Pt 2.9292838 0.12190775 14.88933966 +Pt 5.71386822 0.1215973 14.89044841 +Pt 1.5145892 2.60379224 14.94095243 +Pt 4.30784426 2.54987142 14.90449482 +Pt 7.15181846 2.59022289 14.92535254 +Pt 2.88715005 5.00792129 14.88000402 +Pt 5.76247183 4.95105041 15.197837 +Pt 8.60031249 5.02904553 14.94536329 +C 4.98755234 4.07934059 18.09083286 +C 5.74462494 5.0330059 17.20295545 +H 3.93923082 3.95997414 17.81025633 +H 5.03474116 4.44143441 19.12786554 +H 5.45185984 3.08215921 18.09011644 +H 6.74599855 5.24895534 17.59173746 +H 5.08020511 6.24772096 17.20091513 +O 0.29744507 -0.03500989 17.15522977 +C -0.77619693 0.11975287 18.10003788 +H -1.61667675 -0.54568487 17.87514406 +H -0.38543156 -0.09050653 19.10021549 +H -1.11376891 1.15811285 18.0622236 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 383, +label = "[Pt]CCC#[Pt] + NN[Pt] <=> [Pt]=CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.43156e-08,'m^2/(molecule*s)'), n=0.504997, Ea=(125.077,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.009, dn = +|- 0.00115419, dEa = +|- 0.00726904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02655869 1.66127715 12.58591243 +Pt 2.84408082 1.65328923 12.61740347 +Pt 5.64619418 1.64894599 12.61213793 +Pt 1.43606203 4.09388977 12.64522386 +Pt 4.23904573 4.09751165 12.70490736 +Pt 7.02283821 4.07720041 12.6660305 +Pt 2.8231265 6.52380251 12.59231317 +Pt 5.65734488 6.50596055 12.61569964 +Pt 8.47728569 6.52763859 12.56478515 +Pt -0.00245014 -0.00714292 14.8553779 +Pt 2.82941658 -0.00161072 14.90141791 +Pt 5.62006845 -0.04718672 14.86578698 +Pt 1.39370116 2.38230863 14.9399882 +Pt 4.19022763 2.39085063 15.09088674 +Pt 7.13943358 2.34930446 15.08049828 +Pt 2.71855177 4.87116827 15.05045285 +Pt 5.67626189 4.96473075 15.22785888 +Pt 8.45539807 4.88318859 14.88459537 +C 5.71907448 3.54329037 17.6033072 +C 5.52912343 5.0115466 17.25981245 +C 5.68659576 3.06365832 16.17054688 +H 4.91998727 3.10225404 18.21686201 +H 6.67633158 3.31869699 18.09485782 +H 6.11337886 5.75115177 17.81119016 +H 3.99451513 5.1377953 17.32967266 +N 2.15867375 4.29492771 18.08470885 +N 2.84869065 5.1410515 17.1669758 +H 1.18346366 4.5883317 18.13712521 +H 2.17106461 3.35132549 17.70122969 +H 2.55937844 6.10066666 17.37510142 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 384, +label = "O=CC[Pt] + OC=[Pt] <=> O=CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55724e-12,'m^2/(molecule*s)'), n=1.36921, Ea=(106.026,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0112, dn = +|- 0.00143507, dEa = +|- 0.00903802 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01302711 1.61465558 12.63783427 +Pt 2.83298448 1.64614996 12.57493451 +Pt 5.66908346 1.64539336 12.58403048 +Pt 1.41511488 4.09453074 12.56689508 +Pt 4.26293138 4.11167373 12.63194896 +Pt 7.05223567 4.11460425 12.64510298 +Pt 2.85554616 6.56508473 12.64668533 +Pt 5.64589996 6.52732566 12.6839624 +Pt 8.50156485 6.54690487 12.574856 +Pt 0.00243542 0.04698754 15.17919633 +Pt 2.85728706 0.04482175 14.88982735 +Pt 5.65252164 0.03309766 14.93116791 +Pt 1.43458384 2.49742774 14.93036069 +Pt 4.24203304 2.4600302 14.90128556 +Pt 7.10297716 2.46276388 14.89978123 +Pt 2.79768554 4.92449688 14.90430311 +Pt 5.66933762 4.93660778 15.14322297 +Pt 8.52699594 4.93723895 14.91201524 +O 5.20832652 3.32044453 18.75897216 +C 5.61648457 4.91004285 17.08389192 +C 4.72663382 4.00533977 17.86932992 +H 6.5182737 5.21556431 17.62339341 +H 4.77361011 6.24298186 17.33918697 +H 3.65240814 3.97443511 17.60687329 +O -1.02211647 0.20628496 17.96736338 +C 0.11053931 0.00149667 17.22599982 +H 0.90289864 0.63761617 17.63084299 +H -1.79129627 -0.20433018 17.53146054 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 385, +label = "C[Pt] + [Pt]C=N <=> N=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.72786e-14,'m^2/(molecule*s)'), n=2.04863, Ea=(217.797,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07396, dn = +|- 0.00919292, dEa = +|- 0.0578968 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01745518 1.61586932 12.6010812 +Pt 2.80391223 1.62408787 12.59221673 +Pt 5.63335685 1.60266918 12.63941592 +Pt 1.39720688 4.07806011 12.59695201 +Pt 4.24375427 4.07617238 12.63051439 +Pt 7.03684538 4.08677052 12.62666061 +Pt 2.80272564 6.53053969 12.59443484 +Pt 5.64748116 6.51095116 12.63806548 +Pt 8.48311225 6.54573175 12.64462752 +Pt -0.04932356 0.02540111 14.96444967 +Pt 2.77023038 -0.0136946 14.9547477 +Pt 5.54086337 0.0144709 15.06674333 +Pt 1.36732649 2.43798794 14.94047371 +Pt 4.18151742 2.41774611 14.94464336 +Pt 7.04858985 2.43888791 14.93207459 +Pt 2.80561022 4.84402056 14.95505657 +Pt 5.66899356 4.84590174 15.09939702 +Pt 8.45988004 4.86719946 14.93682043 +C 5.47527053 4.91812051 17.50404644 +H 5.73569244 5.81625675 18.06613106 +H 6.39854367 4.36473193 17.30400329 +H 4.79878755 4.24845988 18.03749732 +N 2.2512741 6.83138821 16.9994411 +C 3.30244762 6.30948045 16.42428851 +H 4.39254651 5.57329279 16.88677305 +H 1.71017546 6.25480946 17.64476193 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 386, +label = "OC[Pt] + O=CC#[Pt] <=> OC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.05651e-19,'m^2/(molecule*s)'), n=2.72161, Ea=(143.548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02046, dn = +|- 0.00260952, dEa = +|- 0.0164347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,D} +8 C u0 p0 c0 {7,D} {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01282893 1.66076656 12.60156029 +Pt 2.85157894 1.65972055 12.60693652 +Pt 5.6784884 1.6573436 12.60462613 +Pt 1.43058443 4.11938936 12.57594267 +Pt 4.28293229 4.12422805 12.65478977 +Pt 7.07098138 4.12841141 12.6545345 +Pt 2.8659431 6.58507926 12.65295571 +Pt 5.67763149 6.5579349 12.64473951 +Pt 8.48719969 6.58503013 12.65541207 +Pt 0.0016894 0.03886735 15.05641462 +Pt 2.88616062 0.0388292 15.06489992 +Pt 5.69468066 0.03646532 14.96486651 +Pt 1.45383827 2.53434263 14.94763553 +Pt 4.28916381 2.47264073 14.95123557 +Pt 7.11094198 2.48065582 14.94031866 +Pt 2.83651653 4.93280846 14.94068703 +Pt 5.68644589 4.87899629 15.14179271 +Pt 8.5505266 4.93372762 14.94929258 +O 6.58638228 4.73743842 17.95706036 +C 5.62667558 5.19422462 17.12933544 +H 4.65356731 5.13789382 17.6266417 +H 5.70968365 6.54048082 17.03884969 +H 7.43108452 4.61681536 17.47869547 +O 4.66586712 8.99848178 18.2030361 +C 5.67650697 8.68061205 17.60105319 +C 5.68273535 7.73360273 16.41684432 +H 6.68607715 9.0077694 17.91780646 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 387, +label = "C=C(C)[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.03306e-14,'m^2/(molecule*s)'), n=1.65168, Ea=(64.891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01265, dn = +|- 0.00161949, dEa = +|- 0.0101995 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00119067 1.6029041 12.65221399 +Pt 2.81507033 1.67554828 12.55520632 +Pt 5.64843732 1.63631945 12.57326256 +Pt 1.36560289 4.12335472 12.64999774 +Pt 4.24989734 4.12833457 12.64276656 +Pt 7.06734576 4.09917677 12.62065696 +Pt 2.84959336 6.56390992 12.6745482 +Pt 5.65053642 6.53529737 12.63927529 +Pt 8.49953774 6.5260754 12.59628896 +Pt 0.02729568 -0.02266926 15.14169175 +Pt 2.86046034 0.08364875 14.82148581 +Pt 5.63765395 0.02735156 14.95070758 +Pt 1.40818386 2.49990374 14.92849328 +Pt 4.21941506 2.46739484 14.8965509 +Pt 7.05572248 2.43443752 14.87292444 +Pt 2.76837548 4.91313824 14.96054958 +Pt 5.65576062 4.87519919 15.07529236 +Pt 8.44819992 4.93847478 15.16917114 +C 5.48549872 4.16159422 18.03664341 +C 7.63248848 5.21970165 17.11365206 +C 6.16775954 5.00681254 16.99266453 +H 5.87621403 3.13597888 17.97805443 +H 4.40490748 4.10468757 17.89670385 +H 5.7113781 4.53615322 19.04556706 +H 8.11263089 4.49796883 17.78619661 +H 7.92101535 6.24232423 17.37896675 +N -0.60438924 -0.31514213 17.96586706 +N 0.43717786 -0.1277067 17.12550427 +H -0.38070999 -0.70156893 18.87607974 +H -1.50413416 -0.57473007 17.56705195 +H 1.22651456 -0.96336474 17.22780147 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 388, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.10656e-07,'m^2/(molecule*s)'), n=0.55174, Ea=(145.392,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01925, dn = +|- 0.00245661, dEa = +|- 0.0154717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {8,S} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.08826895 1.5936933 12.82080619 +Pt 2.79814693 1.67084338 12.57795458 +Pt 5.65632443 1.66698638 12.65398094 +Pt 1.41870737 4.09070728 12.58997059 +Pt 4.23824972 4.11982726 12.60239682 +Pt 7.09467895 4.06035884 12.59066478 +Pt 2.8185831 6.556241 12.67799966 +Pt 5.60345854 6.58014054 12.63257474 +Pt 8.48310211 6.5735179 12.56551065 +Pt -0.01352708 0.05830569 15.46526238 +Pt 2.80204755 0.06760894 14.85157506 +Pt 5.65746961 0.0458882 14.94581597 +Pt 1.33287276 2.48414005 14.9576673 +Pt 4.20413058 2.40301251 14.9861741 +Pt 6.99672021 2.56286879 15.37636484 +Pt 2.76534998 4.9637559 15.06795118 +Pt 5.786183 5.00210047 14.8857761 +Pt 8.55894281 4.97412958 14.84522124 +C 4.98284111 4.23322988 17.25064212 +C 6.35898313 4.06808508 16.69984364 +C 4.18716416 4.05949076 16.02526886 +H 4.67145909 3.81474177 18.21793575 +H 4.78672517 5.52685726 17.43440063 +H 7.18293751 4.41865781 17.32398832 +C 1.37532122 0.14309457 18.15421524 +C -1.09353014 -0.446456 18.24318142 +C 0.17681505 -0.41591197 17.41874381 +H 1.27314244 1.23442947 18.23069362 +H 2.32009952 -0.05623717 17.6437853 +H 1.4218618 -0.26139605 19.17343539 +H -0.88391846 -0.7779788 19.2683645 +H -1.86398237 -1.0845659 17.80840783 +H -1.5067431 0.5700506 18.29632178 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 389, +label = "O=CC[Pt] + C=C=C=[Pt] <=> O=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11741e-13,'m^2/(molecule*s)'), n=1.62905, Ea=(199.934,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02843, dn = +|- 0.00361161, dEa = +|- 0.0227458 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03871804 1.62978238 12.64182302 +Pt 2.79222354 1.66084611 12.57452731 +Pt 5.6236382 1.66030956 12.58733884 +Pt 1.36895635 4.10078109 12.56508473 +Pt 4.22365294 4.12522326 12.63788297 +Pt 7.01096984 4.12727145 12.63839821 +Pt 2.8004711 6.57624013 12.62271112 +Pt 5.59849484 6.54747243 12.67606765 +Pt 8.45190179 6.55947302 12.57625958 +Pt -0.10034187 0.07275039 15.10898697 +Pt 2.76825646 0.0816447 14.89060869 +Pt 5.55208396 0.06130827 14.91337988 +Pt 1.33730099 2.52863144 14.92888728 +Pt 4.14894134 2.49592808 14.91716352 +Pt 6.99672798 2.50694452 14.90837113 +Pt 2.71129754 4.94676481 14.87770069 +Pt 5.61186744 4.95555335 15.13689412 +Pt 8.43624103 4.96287191 14.91890868 +O 5.40257141 3.5297802 18.85962654 +C 5.59996431 5.08579303 17.10457268 +C 4.8426686 4.11059489 17.93938388 +H 6.52082307 5.44367125 17.57598036 +H 4.79943607 6.2482676 17.28345306 +H 3.78009575 3.93747268 17.69057765 +C -1.22246488 0.92508693 19.22073414 +C -0.69574923 0.40089523 18.1289264 +C -0.16049959 -0.10324568 17.07163182 +H -2.19372926 0.61385155 19.59257192 +H -0.71612417 1.70946751 19.77505595 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 390, +label = "O=CC[Pt] + O[Pt] <=> O=CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73782e-12,'m^2/(molecule*s)'), n=0.683027, Ea=(60.0815,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02115, dn = +|- 0.00269636, dEa = +|- 0.0169816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04851978 1.67739723 12.57775147 +Pt 2.77352531 1.64887212 12.6419112 +Pt 5.60303194 1.67835484 12.581577 +Pt 1.37485366 4.12084679 12.57094928 +Pt 4.21099527 4.14583704 12.64138627 +Pt 7.00789641 4.13242542 12.60355432 +Pt 2.78248045 6.57625122 12.57716803 +Pt 5.61629117 6.56245995 12.68339271 +Pt 8.43160796 6.58491386 12.59094092 +Pt -0.16607176 0.11613905 14.90757777 +Pt 2.69250051 0.16303662 15.00127276 +Pt 5.53953299 0.10228256 14.89300529 +Pt 1.25700332 2.57892628 14.94061274 +Pt 4.10957792 2.57200693 14.91989725 +Pt 6.95234012 2.53137023 14.90330644 +Pt 2.66512453 5.013681 14.93423126 +Pt 5.49488405 4.95533104 15.11836796 +Pt 8.37581198 4.98512678 14.85919423 +O 4.44313076 4.38631415 19.08692031 +C 5.67392083 4.9238198 17.14013259 +C 4.46992092 4.93267755 17.98977592 +H 6.41908054 4.21411859 17.51558665 +H 6.28575157 6.17722148 17.23853561 +H 3.5851301 5.49580869 17.61934941 +O 2.70823845 -0.16783848 17.11925093 +H 2.26423482 0.56488636 17.58199988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 391, +label = "C=CC[Pt] + C=CC#[Pt] <=> C=CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50408e-19,'m^2/(molecule*s)'), n=2.60533, Ea=(254.361,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01354, dn = +|- 0.00173321, dEa = +|- 0.0109157 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03144091 1.56046735 12.6658318 +Pt 2.82356864 1.567612 12.5739391 +Pt 5.67340459 1.56898574 12.65124853 +Pt 1.40311845 4.02916767 12.57397845 +Pt 4.23609002 4.01744159 12.58655421 +Pt 7.07252669 3.99176101 12.6329196 +Pt 2.85108358 6.48341318 12.66476599 +Pt 5.62141202 6.48968202 12.64822967 +Pt 8.48080943 6.47099345 12.57033433 +Pt -0.02975957 -0.1728139 15.10208882 +Pt 2.84452287 -0.14848106 14.92347892 +Pt 5.58802479 -0.16191709 14.93022032 +Pt 1.41240487 2.32851927 14.88161774 +Pt 4.20291914 2.30431135 14.92029884 +Pt 7.03081097 2.36810905 15.14738547 +Pt 2.78600128 4.71391001 14.92791318 +Pt 5.65331259 4.7436537 14.8976746 +Pt 8.48497098 4.7759784 14.94251929 +C 5.94524105 2.13918145 17.99728147 +C 7.15846483 2.25266502 17.1817857 +C 5.69489285 2.90652532 19.07625934 +H 5.2224565 1.37928275 17.70842195 +H 7.8992634 2.95213841 17.58398286 +H 7.756757 1.15861225 17.23758422 +H 4.78292332 2.78416211 19.65020497 +H 6.38489787 3.67923035 19.40244385 +C -0.05503675 -0.9053171 18.10755088 +C -0.22492479 -0.44872901 19.37430978 +C -0.16696982 -0.12406502 16.93556444 +H 0.21742321 -1.94761764 17.929713 +H -0.49884046 0.57759821 19.58098999 +H -0.09178815 -1.11122479 20.22054704 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 392, +label = "[Pt]CCC#[Pt] + ON[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08813e-10,'m^2/(molecule*s)'), n=1.55068, Ea=(101.027,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01166, dn = +|- 0.00149411, dEa = +|- 0.00940985 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01114825 1.67504775 12.59033773 +Pt 2.86596835 1.66941665 12.61935607 +Pt 5.6632415 1.66644766 12.61473826 +Pt 1.45290564 4.10483806 12.6459643 +Pt 4.25752378 4.11644843 12.71357691 +Pt 7.04167965 4.09180196 12.66970669 +Pt 2.84280687 6.53333813 12.59728116 +Pt 5.67693747 6.5237945 12.61828225 +Pt 8.49474766 6.54218924 12.56465179 +Pt 0.03382722 0.03196943 14.85982467 +Pt 2.86746102 0.03258495 14.90398852 +Pt 5.65521753 -0.01798798 14.86090633 +Pt 1.42930679 2.41189698 14.94987452 +Pt 4.23420554 2.41922866 15.10710281 +Pt 7.17082989 2.38089248 15.09243444 +Pt 2.75686794 4.90350862 15.05855442 +Pt 5.70279956 4.99941925 15.22429618 +Pt 8.48478271 4.91687721 14.87886135 +C 5.77845778 3.61971463 17.61268465 +C 5.54336502 5.07690837 17.25020973 +C 5.73097396 3.1127294 16.18696757 +H 5.01166094 3.17343803 18.2621211 +H 6.75922268 3.44220624 18.07588285 +H 6.08232006 5.85108099 17.79970503 +H 4.04734462 5.16645086 17.33172515 +O 2.24814725 4.13187002 17.99579372 +N 2.87995491 5.10959625 17.15701241 +H 2.4783 5.99336769 17.488042 +H 2.17434806 3.34758325 17.40732573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 393, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.51408e-10,'m^2/(molecule*s)'), n=0.743491, Ea=(88.7936,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05518, dn = +|- 0.00691952, dEa = +|- 0.043579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04826984 1.66424992 12.56829053 +Pt 2.80560219 1.68000182 12.6343833 +Pt 5.59184669 1.67864417 12.64038516 +Pt 1.36445486 4.11208325 12.57512515 +Pt 4.20497886 4.09818125 12.64807994 +Pt 7.02319932 4.11621189 12.60818942 +Pt 2.77959361 6.57247433 12.57453842 +Pt 5.61176641 6.54869218 12.59713232 +Pt 8.44482545 6.56714659 12.58792878 +Pt -0.14146691 0.09299377 14.89736437 +Pt 2.70203451 0.0683688 14.91073134 +Pt 5.54524621 0.06352111 14.92917487 +Pt 1.27236774 2.5231558 14.91304721 +Pt 4.09956558 2.48474883 15.15663856 +Pt 6.96682475 2.51370124 14.92374284 +Pt 2.67960539 4.98338561 14.89079364 +Pt 5.53813985 4.99613146 14.96633245 +Pt 8.38057994 4.9813067 14.91877496 +O 4.28110826 5.42150133 19.10387492 +O 5.41277367 4.72309806 17.31926779 +O 5.82478107 6.79241306 18.14389153 +C 5.22916004 5.72286017 18.17043345 +H 4.21857252 6.18896496 19.695625 +N 3.5522039 1.8127599 18.06861983 +C 4.042146 2.52295937 17.22723825 +H 4.72599586 3.68191424 17.39566141 +H 2.96844005 0.9809786 18.14030594 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 394, +label = "[Pt]=CCC#[Pt] + NC#[Pt] <=> [Pt]CCC#[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62159e-08,'m^2/(molecule*s)'), n=0.558912, Ea=(174.37,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02478, dn = +|- 0.00315366, dEa = +|- 0.0198617 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02081748 1.67056734 12.67229096 +Pt 2.837333 1.65645161 12.56932437 +Pt 5.71505472 1.64591645 12.64670128 +Pt 1.46471892 4.12794242 12.60909617 +Pt 4.27279858 4.12667271 12.58349094 +Pt 7.11538771 4.09765346 12.64487919 +Pt 2.86334083 6.55191347 12.67600813 +Pt 5.6624346 6.58285781 12.62525759 +Pt 8.54537925 6.58943043 12.61425061 +Pt 0.08355349 0.03645259 15.09309411 +Pt 2.89926061 0.05415483 14.92746143 +Pt 5.7257301 0.00258221 15.12254725 +Pt 1.45615618 2.4919618 14.8890032 +Pt 4.26690546 2.44517043 14.86803553 +Pt 7.11828229 2.59829579 15.25630573 +Pt 2.88315429 4.88872938 15.19013652 +Pt 5.76755593 5.01880555 14.96925167 +Pt 8.6109896 4.98487943 14.88925337 +C 5.00771277 3.68311339 17.43869774 +C 6.51361845 3.42128943 17.14691197 +C 4.42529785 4.00457956 16.09549864 +H 4.50647181 2.81041086 17.87743365 +H 4.89941636 4.52625328 18.13450338 +H 7.15714231 4.24872852 17.45674735 +N 7.23666021 0.97923721 17.6226028 +C 7.17436651 0.82873464 16.30521533 +H 7.04724969 0.19016136 18.23581678 +H 6.90653314 2.13730602 17.78380465 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 395, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.09061e-18,'m^2/(molecule*s)'), n=2.73483, Ea=(172.753,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03626, dn = +|- 0.00458914, dEa = +|- 0.0289023 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00435297 1.63431483 12.60415827 +Pt 2.83624733 1.65695276 12.57396942 +Pt 5.66555078 1.65256398 12.59141808 +Pt 1.41227694 4.10380925 12.5694722 +Pt 4.26575751 4.12003379 12.6397283 +Pt 7.04904407 4.11860021 12.65498981 +Pt 2.84174621 6.56531058 12.61558648 +Pt 5.65123352 6.53765721 12.6630148 +Pt 8.49755741 6.55567189 12.58090109 +Pt -0.01991693 0.04669435 15.0634327 +Pt 2.83823165 0.06477049 14.89017048 +Pt 5.65241779 0.04701321 14.93081622 +Pt 1.4130001 2.49614259 14.91129078 +Pt 4.23152877 2.48221352 14.91348825 +Pt 7.09974035 2.46113054 14.91893454 +Pt 2.79633574 4.94129558 14.90482454 +Pt 5.65848964 4.95475654 15.16142108 +Pt 8.5127312 4.94853682 14.910896 +O 5.64123138 3.13339646 18.56600215 +C 5.66650516 4.98930674 17.12874546 +C 4.97677204 3.8966525 17.87449938 +H 6.59190004 5.33597496 17.59989142 +H 4.86763774 6.2008625 17.33012503 +H 3.88259526 3.79160274 17.76277563 +O -1.16746445 -0.29920261 18.03778721 +O 0.8165918 0.86093542 18.02403676 +C 0.11071992 -0.04821311 17.65558847 +H -1.49248491 0.47728835 18.53784258 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 396, +label = "CC(C)[Pt] + C[Pt] <=> CC(C)=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.38993e-19,'m^2/(molecule*s)'), n=2.75313, Ea=(180.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04009, dn = +|- 0.00506468, dEa = +|- 0.0318972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03024045 1.65567493 12.65882058 +Pt 2.82360333 1.65435094 12.57218482 +Pt 5.67208347 1.67758701 12.65012235 +Pt 1.40962334 4.11549594 12.57727628 +Pt 4.23651044 4.11725613 12.59618998 +Pt 7.06244127 4.07636661 12.65564035 +Pt 2.83313846 6.57634709 12.63132096 +Pt 5.639995 6.56959378 12.61502772 +Pt 8.48232844 6.56395395 12.56765285 +Pt -0.02330201 0.03324187 15.05953673 +Pt 2.80886353 0.05473094 14.92675418 +Pt 5.60599947 0.04009778 14.91077214 +Pt 1.40893907 2.50725947 14.8776055 +Pt 4.2019834 2.50717553 14.91301167 +Pt 7.05767932 2.49851617 15.21513496 +Pt 2.79933094 4.95382378 14.93502334 +Pt 5.62589294 4.96494948 14.94548516 +Pt 8.46257877 4.97412612 14.88997587 +C 8.0867225 3.28676068 17.98396613 +C 5.88793226 2.0459824 17.99468593 +C 7.17594381 2.32461267 17.24624988 +H 8.18354011 2.97598382 19.03343159 +H 7.64889252 4.29254762 17.98098322 +H 9.08318969 3.35198605 17.54419516 +H 5.31789986 1.22057196 17.56487692 +H 6.10890271 1.81214726 19.0451587 +H 5.25073631 2.93820726 17.98616995 +H 7.79870425 1.22651633 17.20254052 +C -0.00034572 0.03490399 17.76865358 +H 0.74444539 0.64252492 18.2756261 +H -0.87384512 -0.22724264 18.36061075 +H 0.43551612 -0.83245235 17.28153192 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 397, +label = "CCO[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.20794e-11,'m^2/(molecule*s)'), n=0.46585, Ea=(16.1767,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01386, dn = +|- 0.0017731, dEa = +|- 0.011167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03128542 1.65941778 12.65751111 +Pt 2.81525317 1.67299464 12.56081427 +Pt 5.65666421 1.67802843 12.62116029 +Pt 1.39947322 4.13521284 12.61146845 +Pt 4.23890752 4.14696851 12.59873574 +Pt 7.10281201 4.10709769 12.70622469 +Pt 2.82380198 6.57881447 12.59980788 +Pt 5.633994 6.59781247 12.62025484 +Pt 8.46912517 6.57176347 12.62077988 +Pt -0.02845937 0.0311229 15.10317108 +Pt 2.77510553 0.12919429 14.93223013 +Pt 5.62486568 0.19055444 14.92520916 +Pt 1.40741188 2.52420922 14.87666004 +Pt 4.21940374 2.55430463 14.8761687 +Pt 7.0778404 2.69456272 15.07910284 +Pt 2.88704685 4.90838178 14.97737522 +Pt 5.67311162 5.04340904 14.9616526 +Pt 8.48337202 5.05251148 15.12668253 +O 7.19106604 2.24319678 17.21013376 +C 6.50640809 2.97132149 18.25305928 +C 5.22702356 2.29307002 18.73130364 +H 7.21746486 3.07200695 19.08376083 +H 6.2905961 3.97475444 17.87285364 +H 4.49947108 2.19463634 17.92066964 +H 5.43628393 1.29972297 19.13877579 +H 4.77531484 2.8932045 19.5265909 +C 5.08460764 -1.97664541 17.06096806 +C 6.29457904 -1.38996832 16.49298061 +C 6.98409071 -0.17469904 16.52281282 +H 5.20742584 -2.96435002 17.50367072 +H 4.46697551 -1.3036089 17.65887032 +H 7.06460336 1.040648 17.16690771 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 398, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.24607e-09,'m^2/(molecule*s)'), n=0.441565, Ea=(168.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03973, dn = +|- 0.00501942, dEa = +|- 0.0316122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03002968 1.6199031 12.66103792 +Pt 2.83043055 1.61958744 12.589078 +Pt 5.67090833 1.64388956 12.66057519 +Pt 1.44214005 4.06840453 12.58406712 +Pt 4.26928477 4.06637098 12.65708044 +Pt 7.07202598 4.06678064 12.63707446 +Pt 2.87306908 6.54695039 12.64832579 +Pt 5.64686382 6.49901662 12.65919678 +Pt 8.51112177 6.54653942 12.57212425 +Pt 0.00173736 -0.02050841 15.19397746 +Pt 2.86483222 -0.08016078 14.93305244 +Pt 5.70592508 -0.01275706 14.94303135 +Pt 1.39443699 2.49519175 14.95641384 +Pt 4.20802172 2.41561116 15.03306812 +Pt 7.06860547 2.49025239 15.14980328 +Pt 2.85990607 4.92390752 14.94459144 +Pt 5.70722627 4.85200655 15.14221404 +Pt 8.57213783 4.93224374 14.85496936 +C 5.33642121 3.07022634 17.56448234 +C 6.36616617 3.66651757 16.74609272 +C 4.25074474 2.4500405 16.99807933 +H 5.44220336 3.11777802 18.65142455 +H 7.18833749 4.13283124 17.29300173 +N 1.9176856 1.08301867 17.43905271 +C 1.47956179 0.91331604 16.20737556 +H 1.71739591 0.3926375 18.15644339 +H 2.9272855 1.68696989 17.47120885 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 399, +label = "CC(C)[Pt] + C[Pt] <=> CC=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.68605e-13,'m^2/(molecule*s)'), n=0.635611, Ea=(321.285,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07901, dn = +|- 0.00979729, dEa = +|- 0.0617031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02856507 1.69488791 12.64809179 +Pt 2.87582056 1.6244812 12.66157323 +Pt 5.74752956 1.68375287 12.64624897 +Pt 1.45856514 4.11984158 12.58114985 +Pt 4.28388548 4.11818977 12.55536152 +Pt 7.14192113 4.11241388 12.61352878 +Pt 2.87081713 6.56838316 12.56786271 +Pt 5.73873068 6.59774571 12.61179956 +Pt 8.51131654 6.60079682 12.6695672 +Pt 0.09162306 0.04314962 14.86127006 +Pt 2.93797679 0.06507968 15.4769446 +Pt 5.76886721 0.02802267 14.92057456 +Pt 1.52885588 2.52950058 14.91837622 +Pt 4.3207096 2.53476027 14.86194898 +Pt 7.14243806 2.48569705 15.15345227 +Pt 2.93207562 4.96953608 14.90861548 +Pt 5.73703518 4.96962641 14.82484533 +Pt 8.62729791 4.99281174 14.92610668 +C 7.77384868 1.79634282 18.05262378 +C 3.60214489 0.791345 17.61279527 +C 7.33772546 2.75542247 17.00477882 +H 7.00831131 1.76367461 18.84283485 +H 8.68683352 2.18196818 18.53259203 +H 7.95453112 0.79104723 17.67961097 +H 4.55506756 0.29756592 17.78484575 +H 3.08977386 1.01389964 18.54722381 +H 3.73264772 1.74775938 17.08825744 +H 7.05922461 3.7351763 17.40006984 +C 2.31399471 -0.7497519 17.53762622 +H 1.46320435 -0.25300535 17.99060993 +H 2.96560132 -1.20751124 18.27942864 +H 1.93397667 -1.57325799 16.90190578 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 400, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.355e-08,'m^2/(molecule*s)'), n=0.743949, Ea=(203.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01323, dn = +|- 0.00169315, dEa = +|- 0.0106634 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01096997 1.65724998 12.62983204 +Pt 2.84152714 1.61636141 12.62415435 +Pt 5.69384803 1.68074193 12.62509212 +Pt 1.45677347 4.09841952 12.56114456 +Pt 4.29204999 4.09929811 12.64070111 +Pt 7.09966962 4.1130467 12.63349141 +Pt 2.8731044 6.55241235 12.56575552 +Pt 5.71285518 6.53645956 12.71049098 +Pt 8.50429809 6.57920149 12.61124835 +Pt 0.02384492 0.06840909 14.95847406 +Pt 2.82738184 0.05745294 15.1282448 +Pt 5.77302781 0.06390569 14.85650612 +Pt 1.43348656 2.53652915 14.89308751 +Pt 4.22520862 2.50204749 14.95477591 +Pt 7.18790273 2.59220959 15.10971195 +Pt 2.8974391 4.99663162 14.92172448 +Pt 5.72802009 4.92861317 15.13958801 +Pt 8.63240767 4.99703603 14.86228566 +C 5.52915226 2.97219721 17.50485464 +C 6.44052496 3.7745841 16.70790135 +C 4.53591281 2.31527967 16.84559884 +H 5.69886254 2.86377404 18.57563019 +H 7.22177326 4.28076659 17.2793357 +N 3.09469008 0.20286856 17.055034 +H 2.1995989 0.48461552 17.49174832 +H 3.85228703 1.25636282 17.22883451 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 401, +label = "CCO[Pt] + C[Pt] <=> C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77503e-17,'m^2/(molecule*s)'), n=1.66822, Ea=(78.7606,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01799, dn = +|- 0.00229774, dEa = +|- 0.0144711 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05109634 1.66561391 12.687611 +Pt 2.88967539 1.67713904 12.57849015 +Pt 5.72982315 1.68603451 12.59444337 +Pt 1.47592532 4.13260158 12.57824315 +Pt 4.31947756 4.13805689 12.58127374 +Pt 7.14643914 4.10359635 12.6426597 +Pt 2.90821987 6.59024452 12.59905075 +Pt 5.70579023 6.60964452 12.65386227 +Pt 8.54373784 6.57640555 12.56951817 +Pt 0.21820535 0.06485443 15.11211523 +Pt 3.03322891 0.12129159 14.94296085 +Pt 5.80609577 0.09552508 14.86307845 +Pt 1.60096146 2.57721798 14.91002146 +Pt 4.38664783 2.57065514 14.90030622 +Pt 7.22553958 2.64205686 15.01149674 +Pt 2.9819837 4.994528 14.90428216 +Pt 5.82665712 5.0321163 14.92475185 +Pt 8.68088359 5.04643672 14.93606541 +O 7.18939234 2.23224175 17.15821479 +C 7.60383727 3.18820754 18.17290442 +C 6.40846329 3.9555343 18.71552792 +H 8.07564492 2.60268547 18.97022295 +H 8.35661633 3.86471535 17.75416541 +H 5.92152795 4.53493037 17.92691799 +H 5.6739381 3.27421668 19.15117646 +H 6.74329846 4.65048041 19.49175865 +C 0.07850964 0.05397655 17.09564508 +H 1.00575153 0.24389124 17.64466329 +H -0.51925763 -0.74558832 17.54097266 +H -0.6714873 1.23806128 17.18241497 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 402, +label = "CC#[Pt] + OC#[Pt] <=> CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26417e-08,'m^2/(molecule*s)'), n=0.595559, Ea=(133.625,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00897, dn = +|- 0.0011502, dEa = +|- 0.00724391 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03750269 1.65974515 12.66497327 +Pt 2.86016007 1.66742676 12.61636301 +Pt 5.68077697 1.66427816 12.68060958 +Pt 1.40872848 4.1001349 12.56179082 +Pt 4.26638792 4.10187112 12.61805791 +Pt 7.06929276 4.1053054 12.63811606 +Pt 2.83546442 6.57579363 12.61385501 +Pt 5.65625565 6.56507663 12.63658071 +Pt 8.52805733 6.58555808 12.63801309 +Pt 0.03311767 -0.01656121 15.07232096 +Pt 2.81780849 0.02782884 14.91806799 +Pt 5.61904371 -0.04103418 15.13308858 +Pt 1.42199486 2.48009831 14.88357453 +Pt 4.20900717 2.45378572 15.09285546 +Pt 7.08766155 2.59091112 15.30897838 +Pt 2.78891907 4.88392212 14.86114532 +Pt 5.65566431 4.98915258 15.07840138 +Pt 8.50855058 4.93179409 14.90132889 +C 5.28065538 3.54325067 17.77271377 +C 5.45459734 3.43408114 16.28657711 +H 4.38541962 4.13444629 17.98966603 +H 5.16107962 2.55576822 18.22768826 +H 6.14276801 4.04242494 18.22647075 +O 7.19606095 0.88947268 17.50790172 +C 7.09068472 0.40456255 16.32977136 +H 7.39241354 2.03923338 17.00845 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 403, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.13227e-12,'m^2/(molecule*s)'), n=1.52988, Ea=(127.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04501, dn = +|- 0.00567215, dEa = +|- 0.0357231 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03264268 1.64840935 12.64121841 +Pt 2.81034536 1.61434121 12.58437832 +Pt 5.67651227 1.63158372 12.61680225 +Pt 1.42921461 4.07955253 12.56281621 +Pt 4.28982104 4.08834236 12.66342655 +Pt 7.05945481 4.0605855 12.68071795 +Pt 2.84668678 6.53511568 12.58196652 +Pt 5.69710574 6.50314505 12.70552297 +Pt 8.48517387 6.53613175 12.59340067 +Pt -0.01470501 0.02214698 14.93070121 +Pt 2.81822719 0.01144223 15.09919353 +Pt 5.69824632 -0.06465125 14.94590857 +Pt 1.35742763 2.47100685 14.91392117 +Pt 4.18569799 2.44855219 14.92146423 +Pt 7.05627168 2.45494521 15.17989404 +Pt 2.81843346 4.89571924 14.89866507 +Pt 5.67078187 4.97181934 15.23480445 +Pt 8.52979935 4.87453399 14.8691674 +C 5.66670808 3.93919462 17.24365921 +C 5.98988326 5.31201314 17.3900144 +C 6.62883368 2.83728015 17.12801922 +H 4.62214879 3.66996763 17.39828781 +H 5.23957532 6.00575593 17.7556661 +H 7.02134281 5.59785925 17.56445479 +H 7.5466011 2.94892871 17.71549464 +N 4.64587627 1.0305678 17.4502775 +C 4.28027678 0.87272643 16.18698192 +H 4.61300894 0.23339149 18.081182 +H 5.63675005 1.69419958 17.49135738 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 404, +label = "O=CC[Pt] + O=CO[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.51775e-15,'m^2/(molecule*s)'), n=2.77376, Ea=(146.267,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0401, dn = +|- 0.00506526, dEa = +|- 0.0319009 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0574562 1.67363011 12.57616095 +Pt 2.76498324 1.65049837 12.62003789 +Pt 5.59501597 1.67753726 12.57926494 +Pt 1.36691481 4.12114102 12.56899403 +Pt 4.20470536 4.14631697 12.64735244 +Pt 7.00381857 4.13418619 12.6021044 +Pt 2.77421676 6.57685617 12.57805663 +Pt 5.60919984 6.55879151 12.68584238 +Pt 8.42481655 6.58555442 12.59290098 +Pt -0.18770945 0.11764035 14.90879066 +Pt 2.67722258 0.161706 14.99936226 +Pt 5.51625636 0.1058373 14.90282261 +Pt 1.23714901 2.57499732 14.92738397 +Pt 4.0836786 2.55941987 14.91719371 +Pt 6.93169132 2.53205998 14.89167706 +Pt 2.63464769 5.01231813 14.93117381 +Pt 5.45782185 4.96523019 15.113338 +Pt 8.35605346 4.99068974 14.86724464 +O 4.2620793 4.00224439 18.8455984 +C 5.62273449 4.8476277 17.11419755 +C 4.39674517 4.82348637 17.94745256 +H 6.35248191 4.10864865 17.46261679 +H 6.21615928 6.1262217 17.30071439 +H 3.61298755 5.57805867 17.74163768 +O 2.56159207 -0.18701848 17.25118773 +O 1.45578347 0.43225947 19.12961891 +C 2.19416998 0.70861058 18.21558915 +H 2.66870035 1.69125059 18.06070692 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 405, +label = "OC[Pt] + ON=[Pt] <=> OC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.09797e-14,'m^2/(molecule*s)'), n=1.49346, Ea=(109.47,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03222, dn = +|- 0.00408532, dEa = +|- 0.0257293 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {9,S} +8 *1 N u0 p1 c0 {7,S} {10,D} +9 H u0 p0 c0 {7,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00662393 1.59821187 12.64382219 +Pt 2.83570573 1.62508099 12.5782302 +Pt 5.66881788 1.61662267 12.58901182 +Pt 1.418957 4.06759765 12.56217261 +Pt 4.27322818 4.07609511 12.64616395 +Pt 7.05421735 4.08929069 12.63319564 +Pt 2.86213826 6.53135011 12.64830488 +Pt 5.64574484 6.51181852 12.66731359 +Pt 8.50321407 6.51767027 12.56755812 +Pt 0.00309612 -0.04704475 15.10347125 +Pt 2.86496988 -0.03199328 14.88010143 +Pt 5.63634767 -0.04659068 14.90900033 +Pt 1.43684246 2.42052721 14.94383644 +Pt 4.24310406 2.39303305 14.93503935 +Pt 7.06310456 2.42549739 14.91028536 +Pt 2.80367462 4.82686426 14.90095798 +Pt 5.6788039 4.85381976 15.16421966 +Pt 8.52174552 4.84712291 14.90229288 +O 6.70683871 5.21963284 17.92581042 +C 5.58999195 4.99268044 17.18093556 +H 4.98968665 4.22801068 17.68599002 +H 4.83328549 6.01701611 17.25158511 +H 7.31148766 5.81967295 17.45017604 +O 0.72199802 0.73570257 17.75614696 +N -0.01885838 -0.16427304 17.06912488 +H 1.11852008 1.38692216 17.10904873 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 406, +label = "CC(C)[Pt] + [Pt]N=C <=> CC(C)=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.5625e-15,'m^2/(molecule*s)'), n=2.68959, Ea=(93.589,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02264, dn = +|- 0.00288439, dEa = +|- 0.0181658 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01265341 1.60513261 12.69630334 +Pt 2.86372903 1.61571485 12.57287088 +Pt 5.72371374 1.62625423 12.62758094 +Pt 1.44935782 4.07135838 12.56873663 +Pt 4.28784343 4.07210332 12.57560906 +Pt 7.12531503 4.02377134 12.65118158 +Pt 2.88746938 6.52950531 12.62352986 +Pt 5.67424211 6.53631896 12.65628494 +Pt 8.51948896 6.52157935 12.5623951 +Pt 0.14921246 -0.07973359 15.08819185 +Pt 2.96734289 -0.01978594 14.93324897 +Pt 5.73565971 -0.03182979 14.87672685 +Pt 1.51371104 2.44149014 14.89112978 +Pt 4.3149083 2.42547165 14.8910125 +Pt 7.13309427 2.49673915 15.23320479 +Pt 2.91335028 4.84885109 14.89689768 +Pt 5.77268698 4.86282857 14.91768606 +Pt 8.60669251 4.90966204 14.90843597 +C 7.99203665 3.37141945 18.02365596 +C 5.8429241 2.05669575 17.99031555 +C 7.13989535 2.3698929 17.27315018 +H 7.54536309 4.37540731 17.9650543 +H 9.01007794 3.44289775 17.63706685 +H 8.03810921 3.10216156 19.0886596 +H 5.34092136 1.16972859 17.59892573 +H 6.0362161 1.90437139 19.06196425 +H 5.13888068 2.89889844 17.9087951 +H 7.83123882 1.20108773 17.25226039 +N -0.01335614 0.11352619 17.07926519 +C 0.4232807 -0.5346403 18.08254604 +H 1.01563621 -1.44167795 17.95810485 +H 0.20427489 -0.18612457 19.09341672 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 407, +label = "NC[Pt] + C=C=C=[Pt] <=> NC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.58157e-11,'m^2/(molecule*s)'), n=0.575046, Ea=(198.531,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01775, dn = +|- 0.00226682, dEa = +|- 0.0142763 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06043202 1.64078842 12.65197284 +Pt 2.77700564 1.67067939 12.57639977 +Pt 5.60840047 1.67372388 12.59046938 +Pt 1.35524836 4.11224181 12.56950947 +Pt 4.20824552 4.13884669 12.64320054 +Pt 6.99954456 4.13953366 12.64244926 +Pt 2.79086586 6.58746819 12.63290216 +Pt 5.5860498 6.56782304 12.66549976 +Pt 8.44068027 6.56761249 12.57497215 +Pt -0.12110973 0.11437902 15.10413497 +Pt 2.73057689 0.07791 14.88834967 +Pt 5.51534202 0.07765147 14.90856258 +Pt 1.31110286 2.55770526 14.92811197 +Pt 4.11890607 2.51312542 14.92268063 +Pt 6.95575415 2.54720999 14.92722461 +Pt 2.68854741 4.9633696 14.89430887 +Pt 5.5748271 4.94100526 15.15032175 +Pt 8.396767 4.98224633 14.93772561 +N 5.01004512 4.09145154 17.98698279 +C 5.53607027 5.0984333 17.21987809 +H 6.48235805 5.45869008 17.62973723 +H 4.80715424 6.09601686 17.21851812 +H 5.58349628 3.63160554 18.67932503 +H 4.22100186 3.56126399 17.64268053 +C -1.14024548 0.61233867 19.37714149 +C -0.65353711 0.30619318 18.1818442 +C -0.21343635 -0.02895216 17.02716717 +H -0.63027167 1.30025936 20.0455311 +H -2.06845522 0.17512036 19.73577717 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 408, +label = "[Pt]CCC#[Pt] + O=C(O)O[Pt] <=> [Pt]=CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.3095e-13,'m^2/(molecule*s)'), n=1.73991, Ea=(172.918,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02944, dn = +|- 0.0037384, dEa = +|- 0.0235444 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03314805 1.64916385 12.65536521 +Pt 2.83124379 1.64266823 12.58689692 +Pt 5.67084813 1.64525985 12.6552315 +Pt 1.41487638 4.09556023 12.58586982 +Pt 4.23891411 4.08145877 12.61517983 +Pt 7.08263718 4.05860851 12.65789937 +Pt 2.81683201 6.55862751 12.63888554 +Pt 5.65312223 6.53730299 12.55564603 +Pt 8.51228715 6.54410809 12.60360709 +Pt 0.04357839 -0.03252236 14.92734028 +Pt 2.8041343 -0.01483145 14.87825161 +Pt 5.65429 -0.0117545 15.0908749 +Pt 1.42904482 2.47861194 14.89634976 +Pt 4.18174039 2.50755788 15.01522215 +Pt 7.15787951 2.50415868 15.25555583 +Pt 2.82126962 4.93286291 14.94937168 +Pt 5.67839683 4.93534324 14.91068361 +Pt 8.51218398 4.938215 14.93834275 +C 5.79245879 1.88015156 17.61449344 +C 7.18403855 2.42349422 17.3131021 +C 5.44597775 1.60652703 16.18123857 +H 5.79428492 0.97231121 18.22961267 +H 5.1107476 2.61441978 18.06362387 +H 7.45910038 3.3572223 17.81047421 +H 8.13242332 1.29461976 17.52591732 +O 0.75548878 -1.59874654 18.4887874 +O 0.3293132 0.38633904 17.61816262 +O -1.03269969 -0.41860111 19.26761471 +C -0.0757747 -0.50815963 18.51557004 +H 0.41645377 -2.19562168 19.17572328 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 409, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86356e-07,'m^2/(molecule*s)'), n=0.655228, Ea=(159.348,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03294, dn = +|- 0.00417526, dEa = +|- 0.0262957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01252575 1.65088409 12.63968333 +Pt 2.84491095 1.62853468 12.62020246 +Pt 5.68808589 1.63168784 12.60243292 +Pt 1.43229832 4.09038174 12.56530036 +Pt 4.28477839 4.09067031 12.62757118 +Pt 7.08365658 4.07882018 12.64774103 +Pt 2.85128219 6.55455105 12.61695782 +Pt 5.71902766 6.53097702 12.69356595 +Pt 8.50456222 6.54605819 12.61818048 +Pt 0.05005694 0.01509991 14.97293899 +Pt 2.82500189 -0.00323967 15.13367515 +Pt 5.77136457 -0.08669628 14.98719987 +Pt 1.41891294 2.46925408 14.90505964 +Pt 4.23604896 2.52858108 14.9449209 +Pt 7.13019834 2.39880474 15.10214171 +Pt 2.84966883 4.90910915 14.87895225 +Pt 5.68831885 5.01833122 15.12185255 +Pt 8.53524848 4.85715187 14.89065147 +C 5.6618451 4.73106305 18.2120315 +C 5.69948051 4.16286427 16.9972557 +C 5.75665295 2.85237924 16.48886074 +H 5.68216216 4.10746863 19.1012173 +H 5.62346168 5.80475343 18.34394319 +H 5.0421576 1.6160858 16.86273527 +N 4.4239953 0.81011691 16.11939509 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 410, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.7468e-05,'m^2/(molecule*s)'), n=-0.567869, Ea=(180.369,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01229, dn = +|- 0.00157323, dEa = +|- 0.00990815 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03873195 1.69210727 12.66162321 +Pt 2.7724106 1.64715328 12.54244597 +Pt 5.71072715 1.65806388 12.58341258 +Pt 1.45406503 4.13386013 12.66465394 +Pt 4.24050419 4.1317281 12.62148605 +Pt 7.08541033 4.11620663 12.64993107 +Pt 2.83852437 6.51974873 12.70475767 +Pt 5.61833684 6.53300663 12.66339217 +Pt 8.49527521 6.57932605 12.57427232 +Pt -0.03479664 0.18604364 14.97847795 +Pt 2.80461008 0.07656379 14.89370453 +Pt 5.66271543 0.08297615 14.93414825 +Pt 1.39221089 2.5475262 14.96882867 +Pt 4.20216817 2.38254536 14.73897318 +Pt 7.08176097 2.59561512 15.31558467 +Pt 2.7515506 5.13936142 15.58502502 +Pt 5.76921796 5.04212597 15.10545513 +Pt 8.57307047 5.04011082 14.89356651 +C 4.90725966 3.64033989 17.22528852 +C 6.29318221 3.89151868 16.78959015 +C 4.23937795 3.89086698 15.92328341 +H 4.63250715 2.83918564 17.92224154 +H 4.12806189 4.62863566 17.79569863 +H 7.04971404 4.22181295 17.50158618 +O 1.96195795 4.30810505 18.26364624 +C 2.86184111 6.48715956 18.4009644 +C 2.81468718 5.18224973 17.65000179 +H 1.93371384 7.03623298 18.19979405 +H 2.92200258 6.29325972 19.47680014 +H 3.7022395 7.10063998 18.07882035 +H 1.75685545 3.56978404 17.65814401 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 411, +label = "CC[Pt] + C=C=[Pt] <=> CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.61849e-14,'m^2/(molecule*s)'), n=1.71645, Ea=(150.23,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01976, dn = +|- 0.00252078, dEa = +|- 0.0158758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *1 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00860821 1.62809344 12.62183018 +Pt 2.81151548 1.62803328 12.60739674 +Pt 5.65280179 1.62211352 12.58412695 +Pt 1.39894308 4.04362028 12.62476495 +Pt 4.26093538 4.093772 12.6549625 +Pt 7.03799406 4.08919347 12.65794192 +Pt 2.83433548 6.54322957 12.63304364 +Pt 5.64573195 6.51490938 12.63068089 +Pt 8.46399012 6.53967357 12.6293457 +Pt -0.0527938 -0.0411362 15.02410144 +Pt 2.82016745 -0.03868033 15.00372373 +Pt 5.6286803 -0.01635103 14.94674535 +Pt 1.39736146 2.52235854 15.09255646 +Pt 4.23046622 2.41275216 14.89690785 +Pt 7.0428112 2.41133294 14.92556086 +Pt 2.77724892 4.89666853 14.92295936 +Pt 5.63192528 4.84610738 15.19022422 +Pt 8.48395429 4.8875913 14.93491263 +C 4.64753307 4.81190341 18.102339 +C 5.72012781 5.19505351 17.12784571 +H 4.63358464 3.71518382 18.17741773 +H 3.65174786 5.11995979 17.77528693 +H 4.85375466 5.21673457 19.09855005 +H 6.73771038 5.22058067 17.52828536 +H 5.64298816 6.67555456 17.10493861 +C 1.40499854 1.66440388 17.03864348 +C 1.38989454 0.34827041 16.39499546 +H 0.50064466 1.9465254 17.57996944 +H 2.32016476 1.92898746 17.5718312 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 412, +label = "C=C=C=[Pt] + C[Pt] <=> C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.96331e-14,'m^2/(molecule*s)'), n=1.55783, Ea=(216.331,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01329, dn = +|- 0.00170122, dEa = +|- 0.0107143 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02731449 1.60455888 12.65247827 +Pt 2.85815379 1.64798953 12.5768339 +Pt 5.68998355 1.63963055 12.59472456 +Pt 1.4372237 4.08630823 12.56557353 +Pt 4.29510255 4.09967179 12.63953125 +Pt 7.08238283 4.10304249 12.63705486 +Pt 2.87439044 6.55139133 12.63151115 +Pt 5.67145849 6.53586362 12.66743206 +Pt 8.52352832 6.54147083 12.57221373 +Pt 0.04766505 0.0174956 15.12982127 +Pt 2.91195816 0.02490071 14.87691594 +Pt 5.69932054 0.00748675 14.92387491 +Pt 1.48686274 2.47932017 14.92745111 +Pt 4.29505429 2.43531971 14.93509483 +Pt 7.14098117 2.46533351 14.9245989 +Pt 2.85108023 4.88649646 14.89270787 +Pt 5.72256737 4.8835564 15.11055299 +Pt 8.57241493 4.91388092 14.91102553 +C 6.65392316 3.9732565 19.2545985 +C 6.15718943 4.49978731 18.15154442 +C 5.6998383 5.0300742 17.06980488 +H 6.12047724 3.21363389 19.81799048 +H 7.62101808 4.28456605 19.63948867 +C 0.0679218 -0.10921241 17.07710829 +H -0.8414493 -0.41792532 17.59646919 +H 0.73163764 0.55257538 17.6369475 +H 0.77707265 -1.29443031 17.2863226 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 413, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20209e-15,'m^2/(molecule*s)'), n=2.54774, Ea=(63.4193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01268, dn = +|- 0.00162396, dEa = +|- 0.0102277 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0001553 1.57002268 12.57121141 +Pt 2.82450744 1.56079037 12.57769081 +Pt 5.66316204 1.56248368 12.57580661 +Pt 1.44916201 4.0173247 12.65444399 +Pt 4.25316986 4.02585601 12.68701829 +Pt 7.03989214 4.01607882 12.65734241 +Pt 2.83093649 6.44602047 12.61439767 +Pt 5.65685192 6.43846632 12.62048315 +Pt 8.49257107 6.45425708 12.57764925 +Pt 0.00270088 -0.16766839 14.89662539 +Pt 2.83970249 -0.16171274 14.89390233 +Pt 5.64652199 -0.1590426 14.90903654 +Pt 1.39145657 2.22404308 14.95163424 +Pt 4.2470601 2.24961659 14.89760324 +Pt 7.09455955 2.22206958 14.94125572 +Pt 2.75634906 4.69094699 15.06030537 +Pt 5.7492414 4.69835444 15.16757357 +Pt 8.48497709 4.71782285 14.90733593 +C 6.29874749 5.64012737 18.07876616 +C 5.68102679 4.61196016 17.16856299 +H 5.96707156 5.4694108 19.11203098 +H 6.05962295 6.66760403 17.79779835 +H 7.39395368 5.53577627 18.07471655 +H 5.83423356 3.58970835 17.53472911 +H 4.31597848 4.74462354 17.22039777 +O 2.43248116 5.74955685 17.93185384 +N 3.04299307 4.74222703 17.138184 +H 2.72659585 3.87847143 17.5924937 +H 2.49314834 6.55139704 17.37049204 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 414, +label = "O=CC[Pt] + C=CC#[Pt] <=> O=CC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.73434e-19,'m^2/(molecule*s)'), n=2.70972, Ea=(238.507,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02731, dn = +|- 0.00347138, dEa = +|- 0.0218627 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 O u0 p2 c0 {11,D} +10 *3 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04760394 1.62360822 12.64841759 +Pt 2.78276391 1.65938369 12.57382209 +Pt 5.60934212 1.65885503 12.58576854 +Pt 1.3638515 4.10613532 12.56615494 +Pt 4.20833433 4.12648571 12.64199075 +Pt 7.00516933 4.12982167 12.62519469 +Pt 2.80454111 6.58420833 12.66514555 +Pt 5.59301532 6.54688521 12.67025274 +Pt 8.45105727 6.55821792 12.57401709 +Pt -0.13189016 0.07053838 15.11790798 +Pt 2.75944868 0.06881512 14.88220136 +Pt 5.51149024 0.0630789 14.9302184 +Pt 1.32086859 2.53869765 14.92304725 +Pt 4.12476305 2.49243303 14.91771719 +Pt 6.96659782 2.52068826 14.88854773 +Pt 2.68233789 4.92510785 14.91642334 +Pt 5.60508711 4.92510215 15.11237334 +Pt 8.41673925 4.96180107 14.92574247 +O 5.58663804 3.29880456 18.67003293 +C 5.61499616 5.07799087 17.11227158 +C 4.94658125 3.99920932 17.89196823 +H 6.57315092 5.38846159 17.54118428 +H 4.86936615 6.15913177 17.24543596 +H 3.86122939 3.85239997 17.73714081 +C -0.65555281 0.50582989 18.1222262 +C -0.39855562 0.08969124 19.38790046 +C -0.10443012 -0.08832474 16.96147415 +H -1.32293071 1.35237829 17.95610457 +H 0.26971411 -0.73833805 19.59435425 +H -0.85572315 0.58620964 20.23449681 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 415, +label = "[Pt]C=CC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.66784e-11,'m^2/(molecule*s)'), n=0.433503, Ea=(160.323,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00876, dn = +|- 0.00112351, dEa = +|- 0.00707585 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.006746 1.63842413 12.61979183 +Pt 2.85639977 1.60705186 12.6028073 +Pt 5.68505087 1.66897748 12.64759532 +Pt 1.4609177 4.09371106 12.56263526 +Pt 4.31320796 4.08769844 12.64994922 +Pt 7.11007091 4.09550162 12.64346227 +Pt 2.87560346 6.5461167 12.56144669 +Pt 5.73319876 6.51126789 12.7147664 +Pt 8.50080706 6.57040668 12.64626901 +Pt 0.08862701 -0.01895299 14.93225275 +Pt 2.89399704 -0.03364086 15.30867331 +Pt 5.79744304 -0.00395919 14.87868739 +Pt 1.4622293 2.44779848 14.85281251 +Pt 4.23105238 2.40484168 14.966921 +Pt 7.2140135 2.49208519 15.0979685 +Pt 2.93770312 4.94560777 14.88822078 +Pt 5.84460265 4.88406466 15.22572387 +Pt 8.66216296 4.9444216 14.87826023 +C 5.55377828 2.90167803 17.54853359 +C 6.550422 3.60219884 16.73250574 +C 4.51573777 2.45833718 16.81137607 +H 5.67097841 2.77037915 18.62042759 +H 7.36909627 4.02114429 17.31734834 +C 3.99320731 -0.6574834 18.13389408 +C 1.73571999 0.48204264 18.09928987 +C 3.05460829 0.26360124 17.37047046 +H 4.20998366 -0.21226612 19.11434105 +H 4.94030996 -0.83533876 17.62280617 +H 3.51245289 -1.62025083 18.32516429 +H 1.12826625 -0.42939444 18.06181988 +H 1.93745047 0.70986936 19.15479228 +H 1.14761815 1.29632867 17.67316279 +H 3.59870117 1.31786385 17.35309335 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 416, +label = "CC(C)[Pt] + C=[Pt] <=> CC(C)=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50297e-10,'m^2/(molecule*s)'), n=0.429221, Ea=(97.1649,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0115, dn = +|- 0.00147302, dEa = +|- 0.00927702 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 C u0 p0 c0 {13,S} {14,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0584336 1.6389731 12.67713713 +Pt 2.80358226 1.65257941 12.56963037 +Pt 5.65187425 1.67321808 12.65415245 +Pt 1.38632622 4.1076579 12.56685927 +Pt 4.21993063 4.11043301 12.5900913 +Pt 7.04327062 4.07158919 12.64507966 +Pt 2.81546609 6.57752222 12.64003665 +Pt 5.60218498 6.56847167 12.64423802 +Pt 8.46269822 6.55674951 12.56155854 +Pt -0.03556501 0.0402247 15.13378453 +Pt 2.80085927 0.04601846 14.89906828 +Pt 5.56805754 0.02936169 14.90541236 +Pt 1.37157796 2.51018639 14.87150961 +Pt 4.16880569 2.49932277 14.91493774 +Pt 7.01305012 2.48819153 15.23705483 +Pt 2.75667661 4.93266591 14.89964574 +Pt 5.61201823 4.91656255 14.94016596 +Pt 8.4285006 4.95728156 14.88913741 +C 7.89928183 3.42520721 18.01778259 +C 5.83313243 1.95968723 18.02480632 +C 7.11698724 2.33627035 17.29928302 +H 7.3285322 4.36039928 17.99287656 +H 8.87617885 3.61302402 17.57060515 +H 8.04156765 3.1484302 19.07124697 +H 5.35871723 1.06949381 17.60754679 +H 6.04887897 1.77799369 19.08646128 +H 5.11427113 2.78374804 17.96578921 +H 7.7973598 1.35939321 17.34796801 +C -0.00175024 0.04708544 17.05621493 +H -0.7231235 -0.54349127 17.62412462 +H 0.90625583 0.33037445 17.59258765 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 417, +label = "OC[Pt] + NN=[Pt] <=> OC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.71123e-11,'m^2/(molecule*s)'), n=0.582521, Ea=(105.722,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01173, dn = +|- 0.00150207, dEa = +|- 0.00945998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03507112 1.62753976 12.65457154 +Pt 2.80219531 1.66026999 12.57574065 +Pt 5.63220975 1.65842096 12.59967714 +Pt 1.37652382 4.10135978 12.5622758 +Pt 4.23226906 4.12242973 12.64518082 +Pt 7.02156141 4.12169761 12.64059369 +Pt 2.81495746 6.57631958 12.64715514 +Pt 5.61293421 6.5469259 12.67000071 +Pt 8.4651733 6.55596366 12.57791495 +Pt -0.06514351 0.03170655 15.11116695 +Pt 2.78393212 0.05212193 14.8977886 +Pt 5.56429016 0.04505089 14.92904309 +Pt 1.35803794 2.50545035 14.92358014 +Pt 4.16573258 2.47551508 14.93612246 +Pt 7.00267452 2.49590561 14.93624034 +Pt 2.72667363 4.91748913 14.88692726 +Pt 5.62039419 4.91010071 15.15425717 +Pt 8.45159627 4.94077368 14.92736449 +O 6.61397549 5.38642084 17.89121946 +C 5.54576923 5.01521312 17.1362329 +H 4.96313466 4.26841365 17.68920081 +H 4.6025094 6.07753145 17.26052913 +H 7.23927333 5.89519737 17.3346572 +N 0.55498939 0.69425304 17.87281868 +N -0.11248417 -0.19518223 17.13219782 +H 0.7541706 0.43672875 18.83273973 +H 1.1478963 1.39137105 17.42362899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 418, +label = "[Pt]=CCC#[Pt] + C=CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.5831e-14,'m^2/(molecule*s)'), n=1.69941, Ea=(189.724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02074, dn = +|- 0.00264451, dEa = +|- 0.0166551 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04786907 1.66483107 12.66402868 +Pt 2.83787285 1.62498808 12.63962686 +Pt 5.69957707 1.6060418 12.75224155 +Pt 1.46371225 4.07770397 12.60879414 +Pt 4.23572698 4.07470646 12.55996422 +Pt 7.09036037 4.06069157 12.58957584 +Pt 2.80343546 6.52235104 12.70909101 +Pt 5.63482712 6.6027447 12.604905 +Pt 8.50178523 6.56851956 12.59546591 +Pt -0.07836931 0.10398318 14.96248387 +Pt 2.80555472 0.01337681 15.08582122 +Pt 5.64665162 -0.02934473 15.25271932 +Pt 1.39817961 2.41901937 14.94518946 +Pt 4.25837197 2.43759501 14.98654454 +Pt 7.08816774 2.55495149 15.45831959 +Pt 2.91180412 4.8916757 15.24241573 +Pt 5.68361045 4.95666312 14.79635275 +Pt 8.57799199 4.86386967 14.81753138 +C 5.18091371 3.85793152 17.47096919 +C 6.64986665 3.42286858 17.22431515 +C 4.5039291 4.05220627 16.13264564 +H 4.66022148 3.07971741 18.04883528 +H 5.14004427 4.78242953 18.06477339 +H 7.08847283 2.87407362 18.066543 +C 8.10769681 5.74585896 17.46796819 +C 8.41496413 5.98961067 18.74431103 +C 8.36364389 6.32460029 16.21162313 +H 7.37569335 4.58845916 17.30833406 +H 8.10683073 5.32763138 19.54547244 +H 8.99325177 6.86764625 19.01761752 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 419, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.42985e-05,'m^2/(molecule*s)'), n=-0.317373, Ea=(141.309,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02539, dn = +|- 0.00323058, dEa = +|- 0.0203461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03335916 1.63774442 12.63202333 +Pt 2.82967508 1.60038682 12.64022569 +Pt 5.67061996 1.65917983 12.64628482 +Pt 1.44530212 4.07847647 12.56014376 +Pt 4.27459628 4.07337198 12.6524758 +Pt 7.07966984 4.08783843 12.62995271 +Pt 2.85031389 6.5290397 12.56727344 +Pt 5.68242977 6.51786929 12.69658328 +Pt 8.47949049 6.56182635 12.61840395 +Pt 0.00956567 0.01581555 14.95564093 +Pt 2.83428747 0.01417518 15.12096354 +Pt 5.74945717 0.00862048 14.87143822 +Pt 1.40240572 2.48243038 14.89803974 +Pt 4.20676099 2.44532012 15.02260055 +Pt 7.14660423 2.52613825 15.12573438 +Pt 2.87551083 4.94107487 14.93585882 +Pt 5.71726607 4.88513765 15.12160618 +Pt 8.61031252 4.93914531 14.85522983 +C 5.48424414 3.06016904 17.54429152 +C 6.44652569 3.75254434 16.70786835 +C 4.47586137 2.37067766 16.93312622 +H 5.61974974 3.05358599 18.62841841 +H 7.25968192 4.23908402 17.25347019 +N 2.03790062 0.02859583 17.93675448 +N 3.07186857 0.12385851 17.10373392 +H 1.9593991 0.7097828 18.68208851 +H 1.18169599 -0.3877822 17.58417331 +H 3.7205489 1.05292626 17.33013011 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 420, +label = "CCC#[Pt] + OC[Pt] <=> OC=[Pt] + CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69107e-19,'m^2/(molecule*s)'), n=2.49099, Ea=(154.032,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02214, dn = +|- 0.00282081, dEa = +|- 0.0177654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *1 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *4 H u0 p0 c0 {3,S} +10 *2 X u0 p0 c0 {3,D} +11 O u0 p2 c0 {12,S} {14,S} +12 *3 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01011054 1.63315187 12.63164491 +Pt 2.83738207 1.65938061 12.55522241 +Pt 5.6808181 1.6293239 12.64299804 +Pt 1.38467177 4.10423401 12.67162292 +Pt 4.2735743 4.10218383 12.66961186 +Pt 7.08114911 4.06109491 12.65499238 +Pt 2.83037969 6.52119092 12.59848703 +Pt 5.66504909 6.51008048 12.59263925 +Pt 8.49925758 6.51149332 12.6057531 +Pt 0.0128801 -0.07929386 14.90530036 +Pt 2.83447431 0.04555029 14.84776023 +Pt 5.65338971 -0.07693131 14.94273319 +Pt 1.44322897 2.41809353 14.94203067 +Pt 4.23516499 2.41360367 14.94523158 +Pt 7.08570486 2.28544702 15.0847756 +Pt 2.82174218 4.85877236 14.97358088 +Pt 5.67200518 4.86154496 15.1108634 +Pt 8.46694294 4.86894959 15.15194823 +C 7.01986091 5.79730396 17.84524372 +C 5.69156262 5.70612531 18.61643907 +C 7.0371643 5.00461974 16.55669127 +H 7.85137282 5.44100667 18.46821465 +H 7.24297808 6.84327224 17.59740462 +H 5.78658824 6.21835954 19.57632328 +H 5.41752389 4.66632009 18.81452682 +H 4.87973776 6.16853025 18.05098772 +O 8.15743978 2.09404106 17.84515867 +C 7.09496736 2.47071147 17.09202639 +H 6.16731912 2.25904174 17.63168886 +H 7.04138833 3.76148655 17.06346371 +H 8.96867097 2.1236662 17.29049581 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 421, +label = "CC(O)[Pt] + CC#[Pt] <=> CC(O)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85903e-13,'m^2/(molecule*s)'), n=1.62013, Ea=(148.985,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01241, dn = +|- 0.00158904, dEa = +|- 0.0100078 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01405884 1.63220718 12.67505803 +Pt 2.84220169 1.63879797 12.58088961 +Pt 5.69595912 1.63130236 12.67210159 +Pt 1.40933921 4.07960838 12.57296572 +Pt 4.26634982 4.08175464 12.57217832 +Pt 7.08409924 4.07577935 12.60818107 +Pt 2.83931521 6.55517731 12.62525722 +Pt 5.64172806 6.58122736 12.64618128 +Pt 8.5260534 6.57899348 12.6447314 +Pt -0.00780857 -0.03264099 15.1580298 +Pt 2.84016301 0.02360129 14.95961133 +Pt 5.68525175 -0.03500441 15.1486341 +Pt 1.43481487 2.4353912 14.92033299 +Pt 4.25911673 2.43463383 14.90630378 +Pt 7.09007155 2.6113369 15.12914566 +Pt 2.84209514 4.82166869 14.85333145 +Pt 5.67447011 4.94628004 14.90246893 +Pt 8.50711457 4.94392811 14.90074009 +O 8.3358792 2.69967639 17.81041434 +C 5.99707087 2.81294562 18.06510237 +C 7.15774722 2.41393424 17.18041112 +H 6.19725413 2.49654532 19.09466067 +H 5.0636455 2.37179794 17.7156022 +H 5.89512218 3.90283439 18.05116619 +H 7.07395842 1.16847916 17.06344275 +H 9.08090962 2.56562597 17.17960617 +C 7.07974682 -0.85931173 17.87195176 +C 7.07736275 -0.11856834 16.56021567 +H 7.91401551 -0.52200327 18.49743815 +H 6.13977929 -0.68916004 18.40866162 +H 7.1883029 -1.93521727 17.69966804 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 422, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.65596e-08,'m^2/(molecule*s)'), n=0.435654, Ea=(172.548,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03392, dn = +|- 0.00429811, dEa = +|- 0.0270694 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01461633 1.64402217 12.67559824 +Pt 2.86364548 1.67614682 12.63893944 +Pt 5.6763043 1.62760782 12.65865184 +Pt 1.41446343 4.07720952 12.56375972 +Pt 4.29168281 4.06361 12.66452191 +Pt 7.05778433 4.09018072 12.61426856 +Pt 2.85903821 6.52375713 12.57685498 +Pt 5.64426873 6.556355 12.63083229 +Pt 8.50751423 6.57022684 12.62552903 +Pt -0.03391105 0.06338899 15.07705174 +Pt 2.77938317 0.04513064 14.89289152 +Pt 5.63446877 -0.17319181 14.92927063 +Pt 1.41191861 2.46112256 14.96362004 +Pt 4.25629833 2.38100236 15.20007599 +Pt 7.03216522 2.59819304 15.08930809 +Pt 2.84556675 4.77022776 14.85443003 +Pt 5.64226486 5.06085773 15.11940035 +Pt 8.47944346 4.87439962 14.86418493 +C 5.53558376 3.66496572 17.69379113 +C 5.74655701 5.10114304 17.20625716 +C 5.67207733 2.67705004 16.55497914 +H 4.53311806 3.54146781 18.12299874 +H 6.25752916 3.41655063 18.48650107 +H 4.98324629 5.78492372 17.57782652 +H 6.73736675 5.47716049 17.46307477 +N 6.62452861 0.44674273 17.54299941 +N 6.93359098 -0.18507086 16.46059545 +H 7.42543331 0.6243086 18.16070671 +H 6.04857212 1.43663404 17.26524734 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 423, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76558e-14,'m^2/(molecule*s)'), n=1.7239, Ea=(133.689,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0224, dn = +|- 0.00285439, dEa = +|- 0.0179769 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01211605 1.67694576 12.60616608 +Pt 2.84609306 1.6735668 12.60233707 +Pt 5.67765885 1.65745944 12.59542239 +Pt 1.43225064 4.07651988 12.62108937 +Pt 4.28724787 4.12943256 12.66260756 +Pt 7.06523913 4.12898501 12.66218755 +Pt 2.85537293 6.56288343 12.62864412 +Pt 5.67723774 6.55354883 12.60672974 +Pt 8.50094059 6.56058505 12.62555677 +Pt -0.06205764 0.01605812 14.94585701 +Pt 2.94563269 0.01535611 14.94043206 +Pt 5.68966331 0.02101598 14.92525424 +Pt 1.43344437 2.48064196 15.11086886 +Pt 4.29760697 2.50466736 14.93987875 +Pt 7.06388408 2.51168201 14.94759896 +Pt 2.81164246 4.89097967 14.95797032 +Pt 5.66350325 4.94124478 15.20987926 +Pt 8.54339172 4.8957261 14.96017765 +O 6.63671244 5.09979926 17.98446309 +C 5.64464454 5.49173479 17.15331673 +H 4.68904687 5.43405129 17.68600783 +H 5.70525923 6.91541048 16.9218638 +H 7.4779132 5.03859255 17.48907466 +N 5.6906468 7.90729558 16.14801065 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 424, +label = "CC[Pt] + NN=[Pt] <=> CC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.57323e-13,'m^2/(molecule*s)'), n=1.47132, Ea=(147.841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01409, dn = +|- 0.00180324, dEa = +|- 0.0113568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *1 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04099588 1.63506939 12.63855752 +Pt 2.79742048 1.66077232 12.56729911 +Pt 5.62721382 1.65675078 12.58563347 +Pt 1.37104756 4.11199575 12.56150056 +Pt 4.2304895 4.12935405 12.6470525 +Pt 7.0102769 4.13253423 12.64926176 +Pt 2.81576449 6.579289 12.64942674 +Pt 5.60500483 6.54970275 12.67626179 +Pt 8.45841864 6.55240206 12.57565724 +Pt -0.05749484 0.02958068 15.10884522 +Pt 2.78444081 0.05690878 14.88221372 +Pt 5.56244155 0.04710384 14.91065218 +Pt 1.34704739 2.51672678 14.89639118 +Pt 4.1574921 2.48060895 14.90761932 +Pt 6.99128478 2.49780618 14.91460589 +Pt 2.71579799 4.92353742 14.88955813 +Pt 5.61424601 4.91736337 15.2091734 +Pt 8.43684619 4.94305157 14.94349562 +C 4.96792081 4.07745215 18.09695365 +C 5.56783847 5.08403578 17.15664509 +H 3.97606218 3.74207472 17.78652782 +H 4.91572696 4.47816439 19.11686444 +H 5.61249518 3.1853157 18.12731791 +H 6.39331181 5.67195744 17.57517316 +H 4.53882433 6.2317094 17.34624668 +N 0.54346481 0.82097733 17.86150723 +N -0.13117647 -0.11240011 17.12573234 +H 0.28179278 0.83000182 18.84310168 +H 0.63128924 1.72961664 17.41647212 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 425, +label = "NC#[Pt] + O=C=C=[Pt] <=> O=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.17605e-12,'m^2/(molecule*s)'), n=0.572502, Ea=(160.168,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02152, dn = +|- 0.0027436, dEa = +|- 0.0172791 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06069521 1.66932258 12.6050257 +Pt 2.89021064 1.6445924 12.61247462 +Pt 5.74187265 1.66185689 12.59587877 +Pt 1.48954919 4.12225964 12.57500644 +Pt 4.32863268 4.17722581 12.57112035 +Pt 7.13497755 4.13302964 12.63505487 +Pt 2.89337657 6.61245712 12.66470921 +Pt 5.78584541 6.56926607 12.7330745 +Pt 8.56692669 6.58345622 12.63835216 +Pt 0.17920819 0.0595143 14.97770577 +Pt 3.01388478 0.08183546 15.194807 +Pt 5.85424756 0.0011135 15.06507528 +Pt 1.54550543 2.52048991 14.91632196 +Pt 4.33873629 2.57989201 14.81016061 +Pt 7.26736581 2.50829715 15.00005771 +Pt 2.96592914 4.98106231 14.92350697 +Pt 5.83303377 4.99478901 15.21227267 +Pt 8.67165268 4.93945064 14.91093761 +N 5.46109575 2.74329606 17.39253483 +C 5.64560944 3.24726762 16.20792932 +H 5.92040056 3.12104298 18.21741532 +H 4.9661623 1.54661461 17.26298262 +O 4.34567392 -1.35216982 18.52213966 +C 4.43666143 -0.65462591 17.58764865 +C 4.54959002 0.31324998 16.65664729 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 426, +label = "CC[Pt] + C=C[Pt] <=> CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22441e-14,'m^2/(molecule*s)'), n=1.59324, Ea=(82.0241,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01839, dn = +|- 0.00234767, dEa = +|- 0.0147855 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00938807 1.59857224 12.63057039 +Pt 2.83653568 1.62768704 12.57985802 +Pt 5.6676983 1.59379981 12.66094694 +Pt 1.38758629 4.06789313 12.55667253 +Pt 4.2782107 4.07009173 12.61926842 +Pt 7.04167477 4.10413146 12.65434902 +Pt 2.82965929 6.53019119 12.6054763 +Pt 5.65652456 6.52167111 12.66569995 +Pt 8.52519986 6.54631755 12.64969714 +Pt 0.00278279 0.02964434 15.03360307 +Pt 2.87487679 0.00899848 14.91765632 +Pt 5.7181456 -0.034237 15.18468717 +Pt 1.43323834 2.44993793 14.90712282 +Pt 4.25447622 2.41567677 14.95282581 +Pt 7.07005596 2.49938948 14.93654226 +Pt 2.80794246 4.82741117 14.82515184 +Pt 5.6262789 4.93412992 15.21419736 +Pt 8.50539189 4.89137393 14.92829199 +C 6.38796651 5.51217637 18.11745098 +C 5.2785824 5.10235552 17.17966792 +H 6.01524972 5.62326127 19.14208378 +H 6.87038259 6.44132647 17.80446052 +H 7.15651425 4.7304222 18.11578511 +H 4.6266248 4.30877227 17.56098603 +H 4.4305883 6.07631252 17.2202926 +C 6.55263562 -0.28352655 17.12396952 +C 8.01492375 -0.11242122 16.94733742 +H 6.12383254 0.48349177 17.77636043 +H 6.23565202 -1.2815887 17.43751993 +H 8.5612388 0.54784067 17.62820693 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 427, +label = "C=CC[Pt] + CC(O)=[Pt] <=> C=CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.63134e-11,'m^2/(molecule*s)'), n=0.268193, Ea=(80.9974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03299, dn = +|- 0.00418208, dEa = +|- 0.0263386 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *3 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03220366 1.59975952 12.68011387 +Pt 2.82415134 1.61291574 12.56969869 +Pt 5.6785355 1.62081016 12.64424423 +Pt 1.40826259 4.06691186 12.57378129 +Pt 4.24062859 4.06825027 12.58604783 +Pt 7.06869029 4.0326467 12.64090844 +Pt 2.85031746 6.52762341 12.65487865 +Pt 5.62804383 6.5345516 12.63596296 +Pt 8.48781305 6.51549245 12.5629345 +Pt -0.02643065 -0.05798617 15.21291456 +Pt 2.83124532 -0.04888632 14.89944681 +Pt 5.61930143 -0.06601608 14.90990828 +Pt 1.41778687 2.40783548 14.88622642 +Pt 4.20549284 2.40831759 14.89975536 +Pt 7.05316623 2.42450562 15.15308786 +Pt 2.80132386 4.84146826 14.91904931 +Pt 5.63142721 4.87942384 14.90700873 +Pt 8.4858199 4.8762519 14.90549772 +C 5.93872721 2.32878238 17.98196879 +C 7.09542852 2.45782867 17.11611699 +C 5.81994801 3.04093 19.12328441 +H 5.12914711 1.67677184 17.66566903 +H 7.92808483 3.01959139 17.55167791 +H 7.7976386 1.12687995 17.29767161 +H 4.92321139 2.97854248 19.72880824 +H 6.59415786 3.72370829 19.45678395 +O 1.18915378 0.38027003 17.85489292 +C -0.77394739 -0.90631456 18.11702171 +C -0.03489515 0.11226342 17.27426414 +H -1.81398124 -0.99587355 17.80446339 +H -0.28731626 -1.8818989 18.020062 +H -0.73386938 -0.6019245 19.16964266 +H 1.71894008 0.91929784 17.23361327 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 428, +label = "NC[Pt] + vacantX <=> N[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.91004e-15,'m^2/(molecule*s)'), n=2.76466, Ea=(148.661,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.08684, dn = +|- 0.0107284, dEa = +|- 0.0675674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00545653 1.63506925 12.65088325 +Pt 2.837002 1.65098183 12.57032122 +Pt 5.6849747 1.6583766 12.59140726 +Pt 1.42647407 4.10344466 12.56048799 +Pt 4.26901701 4.11782195 12.62129138 +Pt 7.06724275 4.11992687 12.63362311 +Pt 2.85906835 6.57133193 12.64035901 +Pt 5.64333204 6.54207073 12.70412712 +Pt 8.50578732 6.56183369 12.57194365 +Pt 0.01731624 0.0497411 15.15067254 +Pt 2.88502872 0.06637637 14.90115156 +Pt 5.66944592 0.05559466 14.92226196 +Pt 1.44583278 2.51527381 14.91309333 +Pt 4.24594598 2.47520372 14.88664005 +Pt 7.11186154 2.49445614 14.96729904 +Pt 2.81683544 4.9377152 14.89793355 +Pt 5.69707944 4.9715696 15.09886312 +Pt 8.559356 4.96073024 14.88749999 +N 4.22565206 7.39033442 17.17258803 +C 5.79442208 4.51268279 16.9208956 +H 6.70228172 4.66602896 17.50488134 +H 4.92467329 4.16164842 17.47480829 +H 4.66291308 8.24289355 17.52694114 +H 3.25723617 7.40592818 17.49738754 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 429, +label = "C=CC[Pt] + ON=[Pt] <=> C=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.51572e-14,'m^2/(molecule*s)'), n=1.6147, Ea=(153.056,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01512, dn = +|- 0.00193339, dEa = +|- 0.0121764 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05867004 1.62989157 12.67648208 +Pt 2.79467829 1.64186853 12.56952141 +Pt 5.64078774 1.65871742 12.63406236 +Pt 1.37539076 4.10078519 12.57247343 +Pt 4.20975906 4.1024481 12.58039131 +Pt 7.04327299 4.05765899 12.6507768 +Pt 2.81355644 6.567211 12.64530997 +Pt 5.60161558 6.56212998 12.64356746 +Pt 8.44928397 6.5385888 12.56300107 +Pt -0.05326378 0.04028912 15.12355241 +Pt 2.78235036 0.0354917 14.90962609 +Pt 5.54467318 0.01797356 14.881677 +Pt 1.35540212 2.50066131 14.88460951 +Pt 4.14682973 2.48898393 14.90151442 +Pt 6.99540939 2.50102367 15.16261668 +Pt 2.73866923 4.91463283 14.9010589 +Pt 5.58878511 4.92123695 14.90751862 +Pt 8.41973851 4.95485087 14.93323591 +C 5.8981306 2.34875271 18.01308495 +C 7.08016936 2.36267885 17.16256352 +C 5.85322312 2.96225316 19.21588749 +H 5.02621071 1.8020436 17.66416888 +H 7.927688 2.91153763 17.58930556 +H 7.55398789 1.11085376 17.24827205 +H 4.9601712 2.93232007 19.82931203 +H 6.69981896 3.52068819 19.60261693 +O 0.91216477 0.1551718 17.78782221 +N -0.2904348 0.04669805 17.07259251 +H 0.64407349 0.02902906 18.71830958 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 430, +label = "OC[Pt] + O=C=C=[Pt] <=> OC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.2496e-19,'m^2/(molecule*s)'), n=2.6593, Ea=(227.825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0187, dn = +|- 0.00238753, dEa = +|- 0.0150366 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *1 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {9,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00669825 1.60778714 12.61521072 +Pt 2.8305587 1.62601875 12.57348283 +Pt 5.65833 1.62213608 12.59312489 +Pt 1.41119958 4.0776583 12.5666099 +Pt 4.26463214 4.0781569 12.64279755 +Pt 7.04764971 4.09273938 12.64110325 +Pt 2.83993076 6.53309378 12.63517264 +Pt 5.6391417 6.51260473 12.66208284 +Pt 8.49036544 6.52311417 12.5762899 +Pt -0.03633648 0.0058984 14.99954303 +Pt 2.85752505 -0.02427449 14.88416409 +Pt 5.62016846 -0.02694661 14.92346745 +Pt 1.4348254 2.45338469 14.89963191 +Pt 4.24039945 2.41006654 14.9431536 +Pt 7.06400874 2.45700831 14.91615965 +Pt 2.80992643 4.84540998 14.90191872 +Pt 5.68508674 4.85520854 15.15978416 +Pt 8.51650801 4.8741538 14.93023224 +O 6.75269797 4.97235723 17.94255359 +C 5.5969048 4.99726213 17.22065126 +H 4.89945815 4.29038862 17.6789229 +H 5.0513237 6.09918043 17.22723208 +H 7.41351334 5.56399709 17.53747972 +O -0.51598036 1.20150419 19.03672837 +C -0.27699958 0.68049793 18.00285136 +C 0.00581729 -0.00062635 16.92063713 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 431, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.68435e-15,'m^2/(molecule*s)'), n=1.83296, Ea=(138.344,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02349, dn = +|- 0.00299153, dEa = +|- 0.0188406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0288559 1.63186289 12.59817742 +Pt 2.85427269 1.63971321 12.59528284 +Pt 5.69049411 1.62609432 12.58198723 +Pt 1.44627148 4.02905327 12.66040814 +Pt 4.30196372 4.09369086 12.65427333 +Pt 7.07966805 4.10377217 12.66137637 +Pt 2.88127281 6.5351729 12.63236068 +Pt 5.68876101 6.5179206 12.62779337 +Pt 8.54387352 6.51474328 12.56955055 +Pt -0.02693545 -0.03348603 14.97055301 +Pt 2.95496265 -0.02494507 14.83214566 +Pt 5.69484632 0.00402818 14.94234972 +Pt 1.46129408 2.51241001 15.08174313 +Pt 4.3126421 2.44700683 14.91715532 +Pt 7.12372549 2.45140118 14.89713264 +Pt 2.85492955 4.89691906 14.9381313 +Pt 5.70317131 4.90206049 15.22198272 +Pt 8.55089132 4.91601641 14.95740139 +C 4.63199771 4.68061896 18.09064084 +C 5.69851588 5.2109093 17.17663718 +H 3.6234405 4.94600938 17.76077122 +H 4.7863024 5.04442172 19.1121034 +H 4.67629668 3.58312754 18.1089554 +H 6.7004639 5.30096626 17.60675756 +H 5.39423498 6.66323664 17.22540989 +N 1.45548858 1.49841261 17.00071976 +C 0.93422201 0.42929536 16.67282422 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 432, +label = "[Pt]C=CC#[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.36223e-11,'m^2/(molecule*s)'), n=0.383906, Ea=(144.438,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01149, dn = +|- 0.00147167, dEa = +|- 0.00926857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *1 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03909404 1.63347935 12.62143503 +Pt 2.82785618 1.60860441 12.60349314 +Pt 5.65828855 1.66080607 12.64977614 +Pt 1.43460714 4.08298074 12.56405356 +Pt 4.28131377 4.07927735 12.65023791 +Pt 7.07851287 4.08675079 12.63722459 +Pt 2.84447739 6.5361436 12.56530747 +Pt 5.69469831 6.51296642 12.70246988 +Pt 8.47237516 6.56233343 12.62970699 +Pt 0.01734598 -0.01699373 14.93526472 +Pt 2.81869337 -0.04532943 15.22957167 +Pt 5.7340058 -0.01229829 14.88358742 +Pt 1.40610782 2.43220382 14.86007645 +Pt 4.18863341 2.40939576 14.97466767 +Pt 7.15556145 2.50506905 15.12120689 +Pt 2.87462933 4.93504376 14.89726833 +Pt 5.75415851 4.8833253 15.18091101 +Pt 8.60393095 4.93332919 14.8683419 +C 5.49158342 2.9710826 17.5538456 +C 6.47295504 3.67847822 16.72928356 +C 4.48425099 2.44987648 16.82200267 +H 5.60654673 2.88065263 18.63086942 +H 7.26314443 4.15657847 17.30935349 +O 3.83340594 -0.84034175 17.89587802 +C 1.76304326 0.2774167 18.13442051 +C 3.03112482 0.13381301 17.3196425 +H 1.19473883 1.15216678 17.8175639 +H 2.03209985 0.38612374 19.19159282 +H 1.13227426 -0.60964824 18.02858574 +H 3.60283299 1.16677684 17.31879857 +H 4.66019998 -0.91426914 17.3826677 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 433, +label = "CC(C)[Pt] + CO[Pt] <=> CC(C)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.88431e-15,'m^2/(molecule*s)'), n=0.770367, Ea=(53.1243,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04081, dn = +|- 0.00515324, dEa = +|- 0.032455 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00461744 1.6233373 12.67698753 +Pt 2.86072019 1.61747366 12.56951541 +Pt 5.71820401 1.6328136 12.62335496 +Pt 1.44219205 4.07601609 12.56672587 +Pt 4.2840517 4.07534716 12.57573833 +Pt 7.116909 4.03319415 12.6529321 +Pt 2.875671 6.53543117 12.60174203 +Pt 5.67044221 6.5363184 12.63885179 +Pt 8.51152964 6.52279128 12.56278734 +Pt 0.12767051 -0.06630561 15.0077843 +Pt 2.950912 -0.00990492 14.92594923 +Pt 5.72753087 -0.02264469 14.86893278 +Pt 1.5096421 2.44908395 14.8783277 +Pt 4.30743071 2.43397968 14.88576311 +Pt 7.12767473 2.49972196 15.23166413 +Pt 2.90568437 4.86597654 14.88106725 +Pt 5.76193881 4.87356198 14.92300044 +Pt 8.59531349 4.91774873 14.91052386 +C 7.95961435 3.42809224 18.00736392 +C 5.82468002 2.10857125 17.9842885 +C 7.12681031 2.4027297 17.26961205 +H 8.01474861 3.16478891 19.07279341 +H 7.48285492 4.41941433 17.95012986 +H 8.97531546 3.51910874 17.62164781 +H 5.28438901 1.25486292 17.57341675 +H 6.02484375 1.91381091 19.04760658 +H 5.15508743 2.98191565 17.94568305 +H 7.85282849 1.2281542 17.22205951 +O 0.05334189 0.23938601 17.15573676 +C -0.27807838 -0.79824742 18.09493198 +H 0.41538738 -1.62889461 17.94201037 +H -0.14455253 -0.40313005 19.10722104 +H -1.3050508 -1.15669357 17.96003987 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 434, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.82187e-17,'m^2/(molecule*s)'), n=1.62103, Ea=(48.6868,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199772, dEa = +|- 0.0125816 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04059342 1.57766512 12.64280432 +Pt 2.85350374 1.57596949 12.65328219 +Pt 5.64287294 1.57951171 12.65413017 +Pt 1.41031512 4.01150448 12.58042291 +Pt 4.23865562 3.99760126 12.61984471 +Pt 7.06545969 4.00897857 12.60058245 +Pt 2.82911729 6.46996222 12.57656592 +Pt 5.65186213 6.48630999 12.57294948 +Pt 8.47976667 6.47516468 12.57577582 +Pt -0.01039671 -0.19691656 14.93871521 +Pt 2.79582409 -0.19523432 14.94174295 +Pt 5.63640392 -0.1841804 14.88595054 +Pt 1.3994771 2.28388417 14.92299473 +Pt 4.15845926 2.27500454 15.14074994 +Pt 7.1143939 2.27869187 15.00129408 +Pt 2.79996799 4.75384389 14.91701167 +Pt 5.63706891 4.76359807 14.88499996 +Pt 8.48701991 4.75822944 14.89297597 +O 6.74569883 2.20882931 17.13436073 +C 7.58539132 2.73519193 18.18133934 +C 7.1105448 4.07650977 18.73248127 +H 7.61836074 1.98218735 18.98086487 +H 8.59411415 2.82280471 17.76427549 +H 7.04112858 4.82591089 17.93957426 +H 6.13673171 3.98290407 19.21799478 +H 7.82167 4.43539403 19.48381439 +N 3.56544578 3.24277071 17.94230211 +C 4.16255159 2.23872531 17.2485684 +H 3.85597641 1.26775961 17.64559697 +H 5.51427678 2.31232217 17.21560695 +H 3.70428019 4.20482031 17.66061077 +H 2.78628147 3.07141474 18.56391782 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 435, +label = "C=C(C)[Pt] + CC=C[Pt] <=> C=C(C)C=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.94884e-17,'m^2/(molecule*s)'), n=1.9149, Ea=(59.7685,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00538, dn = +|- 0.000690951, dEa = +|- 0.00435159 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0364009 1.59697765 12.63183261 +Pt 2.86153053 1.63259619 12.56370205 +Pt 5.70431605 1.64374413 12.56815005 +Pt 1.47660411 4.07905873 12.59645783 +Pt 4.2964861 4.11010471 12.66618268 +Pt 7.06283954 4.10396253 12.68366316 +Pt 2.8791721 6.52746342 12.60986846 +Pt 5.69236722 6.51094169 12.67121031 +Pt 8.52580674 6.52966831 12.56548017 +Pt 0.07806254 -0.04542179 15.06364445 +Pt 2.95027663 0.03739116 14.87826692 +Pt 5.7348036 0.01967563 14.86751455 +Pt 1.50672481 2.42158331 14.93992693 +Pt 4.32554558 2.4393068 14.86253941 +Pt 7.19520787 2.39896316 14.94360005 +Pt 2.82258589 4.89805437 15.03700062 +Pt 5.87288966 4.88564976 15.2996291 +Pt 8.61597529 4.8690232 14.86854337 +C 7.0965635 5.71710728 18.13549719 +C 5.94339657 3.52994513 17.96803803 +C 6.19751203 4.73598426 17.40968027 +H 6.53130088 6.24878607 18.9095477 +H 7.54079707 6.46260371 17.47537854 +H 7.9016721 5.17217156 18.63206912 +H 6.42406852 3.26383234 18.90864675 +H 5.26294138 2.79852815 17.55091518 +C 2.45294782 5.89063575 17.99633894 +C 3.3833906 5.15424525 17.04934518 +C 4.65711621 5.81935563 16.73641191 +H 1.50786506 5.35858831 18.08508971 +H 2.91736987 5.91898677 18.99305638 +H 2.250863 6.91777124 17.68230601 +H 3.49527636 4.11746099 17.36034498 +H 4.95891233 6.66330205 17.36040428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 436, +label = "CC[Pt] + ON[Pt] <=> ON=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.34905e-10,'m^2/(molecule*s)'), n=0.478575, Ea=(145.205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00507, dn = +|- 0.000651198, dEa = +|- 0.00410123 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0080218 1.54668807 12.64939763 +Pt 2.83614873 1.57024189 12.58788078 +Pt 5.6713655 1.56394848 12.59288337 +Pt 1.41547467 4.01946967 12.57269338 +Pt 4.25630632 4.01891414 12.60501689 +Pt 7.0767439 4.02259628 12.59292022 +Pt 2.86284542 6.47982509 12.65356249 +Pt 5.65004735 6.47463977 12.64658231 +Pt 8.50361146 6.46974072 12.57752589 +Pt 0.05455874 -0.19373906 15.11066228 +Pt 2.87384729 -0.15959833 14.90021766 +Pt 5.65437626 -0.16162385 14.91986575 +Pt 1.44021827 2.31285729 14.93993214 +Pt 4.25817381 2.28719258 14.93308087 +Pt 7.07871476 2.30398544 14.93042488 +Pt 2.8204786 4.71746071 14.91134832 +Pt 5.69460498 4.71085074 14.96294913 +Pt 8.51494664 4.73427639 14.92874363 +C 4.48736015 4.20427974 18.76995372 +C 5.63115532 4.8960919 18.11327 +H 4.0723815 3.41061328 18.14624113 +H 3.68633071 4.8911533 19.06318043 +H 4.84543923 3.73961718 19.70417056 +H 6.3102058 4.29397354 17.52085349 +H 6.10925457 5.72817006 18.62810849 +O 0.6625036 0.63987755 17.82720274 +N 0.01129716 -0.33697428 17.07894118 +H 0.48335877 -1.28931883 17.40694784 +H 0.77706323 1.41351115 17.22642411 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 437, +label = "[Pt]=CCC#[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.74379e-08,'m^2/(molecule*s)'), n=0.640775, Ea=(170.517,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02498, dn = +|- 0.00317866, dEa = +|- 0.0200191 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05210327 1.64189505 12.63369671 +Pt 2.80881743 1.63457927 12.55214026 +Pt 5.67794222 1.62292377 12.6360907 +Pt 1.44505212 4.09820202 12.6110839 +Pt 4.22148624 4.06459836 12.66865984 +Pt 7.06828949 4.08110457 12.62415724 +Pt 2.77618364 6.51195641 12.77881571 +Pt 5.59144768 6.48861953 12.60404886 +Pt 8.50744248 6.55379068 12.58411989 +Pt 0.01283289 0.0660355 14.9790983 +Pt 2.74688047 -0.02992704 14.78956171 +Pt 5.75049125 0.00919119 15.14181812 +Pt 1.38663245 2.46857703 14.90486195 +Pt 4.16499998 2.3693884 14.89997897 +Pt 7.16999761 2.51158054 15.14511157 +Pt 2.89745478 4.93933116 15.31454589 +Pt 5.80437872 4.92624708 15.10603365 +Pt 8.63158183 4.96652269 14.85886544 +C 5.209342 3.52442536 17.31829721 +C 6.5452062 3.68831544 16.69992285 +C 4.33888152 3.91126815 16.16936604 +H 5.04100303 3.96509671 18.30302333 +H 5.04606383 2.2249476 17.29763078 +H 7.35833336 4.03613361 17.33735397 +N 4.71653484 1.1045595 16.53388821 +H 3.92599273 0.61313475 16.97537156 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 438, +label = "CC[Pt] + CC#[Pt] <=> CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.74156e-11,'m^2/(molecule*s)'), n=0.672145, Ea=(261.161,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01908, dn = +|- 0.00243475, dEa = +|- 0.015334 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05901952 1.62312497 12.65614727 +Pt 2.77378957 1.66070798 12.57160459 +Pt 5.60521265 1.66029449 12.58708441 +Pt 1.36139189 4.10792659 12.57091746 +Pt 4.20592117 4.13126682 12.65310221 +Pt 6.99924352 4.12813015 12.63358701 +Pt 2.80231364 6.58499733 12.67375704 +Pt 5.58750185 6.54879804 12.66609353 +Pt 8.44437746 6.55663269 12.57210761 +Pt -0.17459042 0.06447735 15.11907813 +Pt 2.72871224 0.05840906 14.87745003 +Pt 5.47684938 0.05620633 14.92883153 +Pt 1.29902737 2.53557199 14.92718328 +Pt 4.10280894 2.48768809 14.9129558 +Pt 6.93718222 2.52809211 14.90923718 +Pt 2.66373414 4.91143775 14.9417525 +Pt 5.5744975 4.90710126 15.16549458 +Pt 8.38851161 4.95673369 14.93457924 +C 4.81153988 4.16441405 18.07944325 +C 5.54580015 5.11886287 17.16844747 +H 3.76880249 4.02666469 17.78456879 +H 4.85316546 4.51204495 19.11992721 +H 5.28998644 3.17908565 18.03712798 +H 6.51685257 5.4469105 17.55875289 +H 4.9161947 6.20984788 17.23022917 +C -0.73942321 0.39885717 18.19634481 +C -0.16838093 -0.08641768 16.93134216 +H -1.51204988 1.14555494 17.98789744 +H -1.17275913 -0.42834618 18.77189445 +H 0.0537877 0.85342113 18.80494774 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 439, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.86549e-16,'m^2/(molecule*s)'), n=1.11339, Ea=(112.407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00974, dn = +|- 0.00124913, dEa = +|- 0.00786698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.09138107 1.71217009 12.63796624 +Pt 2.7528503 1.67012202 12.5612859 +Pt 5.62459502 1.71015538 12.60022787 +Pt 1.36933079 4.12819047 12.5614935 +Pt 4.2227133 4.15760606 12.63536461 +Pt 6.99243572 4.1362224 12.65694866 +Pt 2.78032185 6.59185555 12.57151307 +Pt 5.59735328 6.54013132 12.69287078 +Pt 8.43381858 6.59525481 12.56250051 +Pt -0.14128281 0.1532464 14.91304068 +Pt 2.70816221 0.14774836 14.92206784 +Pt 5.53183882 0.11428979 14.86701464 +Pt 1.28886448 2.57583419 14.93178701 +Pt 4.055372 2.53964139 14.84834162 +Pt 6.92360757 2.55319011 15.11799738 +Pt 2.69206107 5.01974885 14.86478677 +Pt 5.5362878 5.07215165 15.37979964 +Pt 8.39756958 5.03375549 14.83313276 +C 7.59112244 4.81217884 17.87092844 +C 6.30473764 2.76559007 17.17829151 +C 6.48837214 4.17398477 17.04942035 +H 7.29332956 4.73991433 18.92563089 +H 7.7544083 5.86354229 17.64599169 +H 8.52313025 4.25311676 17.74871438 +H 7.00880264 2.24611007 17.83045299 +H 5.29701937 2.36256671 17.22673843 +O 3.8465504 4.64066447 17.7634387 +O 5.22885734 6.43074783 17.9935065 +C 4.93246336 5.40656249 17.41461712 +H 3.39991596 5.11916021 18.48720287 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 440, +label = "CC[Pt] + [Pt]N=O <=> CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05945e-10,'m^2/(molecule*s)'), n=0.418235, Ea=(149.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00839, dn = +|- 0.00107583, dEa = +|- 0.00677553 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03919837 1.6287279 12.56906347 +Pt 2.86361866 1.59997328 12.62302042 +Pt 5.70360909 1.63583657 12.58325038 +Pt 1.45833402 4.08639319 12.55883777 +Pt 4.31233698 4.10920117 12.63024597 +Pt 7.10468496 4.09861379 12.64240922 +Pt 2.86074117 6.53742649 12.57513708 +Pt 5.71781937 6.51012552 12.67504087 +Pt 8.51014867 6.55908695 12.66314907 +Pt 0.06833068 0.01385481 14.88836503 +Pt 2.98401224 0.02023975 15.10100059 +Pt 5.79615401 0.01239458 14.93459297 +Pt 1.48784213 2.47684866 14.89415905 +Pt 4.33371464 2.46768475 14.87547191 +Pt 7.18446816 2.43192937 14.90976561 +Pt 2.88308328 4.90971353 14.91426653 +Pt 5.70858164 4.88753691 15.16270067 +Pt 8.61593536 4.8769593 14.90354048 +C 4.71445027 4.7329445 18.07059529 +C 5.84395206 4.7962108 17.09254663 +H 4.39258494 3.68112719 18.14807523 +H 3.84444377 5.32062971 17.77619484 +H 5.04660521 5.03207684 19.07255164 +H 6.79414119 4.40848921 17.47634271 +H 6.41963115 6.39908829 17.32800928 +O 3.59882477 0.26445248 17.95222644 +N 2.82152368 -0.09258477 17.07952347 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 441, +label = "O=CC[Pt] + N[Pt] <=> O=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.77973e-11,'m^2/(molecule*s)'), n=0.7203, Ea=(83.1084,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02983, dn = +|- 0.00378758, dEa = +|- 0.0238541 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0604272 1.65171039 12.65163245 +Pt 2.87829772 1.6777411 12.5779425 +Pt 5.72201651 1.68303773 12.5769623 +Pt 1.45568788 4.12244998 12.56839977 +Pt 4.31285687 4.13925552 12.60327807 +Pt 7.10902826 4.15540753 12.64027315 +Pt 2.89380089 6.59161609 12.59777474 +Pt 5.69762053 6.57279455 12.69609342 +Pt 8.54058545 6.580189 12.57564315 +Pt 0.12189617 0.17107235 15.05891155 +Pt 2.9864664 0.11850808 14.90655684 +Pt 5.77395315 0.10838257 14.89206338 +Pt 1.56915448 2.59199144 14.94020145 +Pt 4.36898325 2.5408332 14.89470359 +Pt 7.21279692 2.5780071 14.91041053 +Pt 2.94094395 4.99654677 14.86623158 +Pt 5.82704326 4.96934566 15.11376128 +Pt 8.65599777 5.01996114 14.93196158 +O 5.57285663 3.46815111 18.93210772 +C 5.77505061 5.01564854 17.14886768 +C 5.1123713 3.92666567 17.89139619 +H 6.74849881 5.25775725 17.58956863 +H 5.02149072 6.11943184 17.26444744 +H 4.13800124 3.56289233 17.49741385 +N 0.13193265 -0.06209761 17.11117546 +H -0.80852827 -0.10565623 17.50835884 +H 0.63093685 0.69395014 17.58284331 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 442, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.34477e-17,'m^2/(molecule*s)'), n=2.20975, Ea=(200.254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02664, dn = +|- 0.00338752, dEa = +|- 0.0213345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 N u0 p1 c0 {12,S} {15,S} {16,S} +12 *2 C u0 p0 c0 {11,S} {13,S} {14,S} {17,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0500015 1.67957896 12.5735079 +Pt 2.79131553 1.67333602 12.58780254 +Pt 5.61051776 1.67431866 12.59705636 +Pt 1.37111873 4.12164643 12.57793473 +Pt 4.22339231 4.14244913 12.66362016 +Pt 6.99933815 4.14110527 12.65072039 +Pt 2.78325653 6.57109927 12.58774211 +Pt 5.61332681 6.55244143 12.65293354 +Pt 8.44503584 6.57669634 12.58808453 +Pt -0.12494658 0.09999441 14.88637893 +Pt 2.72208599 0.08355318 14.92580588 +Pt 5.54508679 0.08489373 14.92577323 +Pt 1.30741821 2.53719638 14.90480627 +Pt 4.13417415 2.53912892 14.94496256 +Pt 6.9660893 2.53137599 14.92535889 +Pt 2.71824951 4.9844057 14.93008527 +Pt 5.57846094 4.98259671 15.29214618 +Pt 8.3983769 4.98791917 14.90405145 +O 4.84919266 3.91129566 17.90910556 +C 7.0042592 4.99093272 18.17256405 +C 7.65979623 3.66847936 18.5819821 +C 5.59469787 4.81945972 17.53783068 +H 6.85900771 5.60081585 19.07215651 +H 7.64044328 5.56724048 17.4974959 +H 7.7790112 2.994397 17.73019912 +H 8.65480392 3.87035908 18.98996662 +H 7.06565957 3.1553603 19.34040581 +N 0.34112092 -0.49245319 19.21600476 +C 0.37138608 -0.82311208 17.89136041 +H 0.94449935 -0.13769807 17.27094402 +H -0.57433003 -1.17260266 17.49234452 +H 1.11756081 -0.00456951 19.6341794 +H -0.24914087 -1.0035371 19.85410552 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 443, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04187e-06,'m^2/(molecule*s)'), n=0.543239, Ea=(162.839,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02587, dn = +|- 0.0032912, dEa = +|- 0.0207279 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04992957 1.6043661 12.5880225 +Pt 2.85240585 1.61939923 12.61498523 +Pt 5.62606343 1.63064165 12.64956456 +Pt 1.34803446 4.06404055 12.60624422 +Pt 4.22924942 4.06662601 12.60879801 +Pt 7.03793469 4.06298459 12.65556088 +Pt 2.80263495 6.52843986 12.56146993 +Pt 5.64526777 6.47031389 12.67969505 +Pt 8.46056966 6.49451667 12.62324855 +Pt -0.05632389 -0.0578849 14.9408888 +Pt 2.75561126 -0.01178776 14.95163346 +Pt 5.61927874 -0.01591459 14.91539007 +Pt 1.35594234 2.3556232 14.86746232 +Pt 4.06390596 2.39152974 15.10380246 +Pt 7.12722712 2.33433746 15.00271032 +Pt 2.7604429 4.92639774 14.82473499 +Pt 5.57746308 4.93281273 15.12962099 +Pt 8.48590949 4.9448211 15.02640277 +C 3.95540314 3.05088235 17.22656575 +C 5.14019716 3.54032601 16.63807707 +C 6.48124802 3.28302936 16.58670108 +H 4.04483924 2.2342928 17.93929697 +H 3.09488659 3.69402689 17.36726706 +H 7.62839122 3.965597 17.21641341 +N 8.42389292 5.82634715 17.79986137 +N 8.48117475 4.76140954 17.01139484 +H 8.42888307 5.66125628 18.79797524 +H 8.83447993 6.68972166 17.4650557 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 444, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.24092e-13,'m^2/(molecule*s)'), n=0.236943, Ea=(203.409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04018, dn = +|- 0.00507529, dEa = +|- 0.031964 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05662645 1.67628889 12.56268957 +Pt 2.76970658 1.66247241 12.58850056 +Pt 5.59684817 1.6758961 12.57404796 +Pt 1.35492921 4.12246694 12.57739546 +Pt 4.21197848 4.1417933 12.66753241 +Pt 6.97581973 4.1478335 12.65404773 +Pt 2.76812417 6.56965334 12.58008894 +Pt 5.59954663 6.53246174 12.67663484 +Pt 8.42174109 6.57452826 12.58380806 +Pt -0.14320644 0.12099582 14.86581717 +Pt 2.69685449 0.10226435 14.94299626 +Pt 5.50751567 0.08946917 14.89563884 +Pt 1.26414174 2.53895623 14.9172828 +Pt 4.09435043 2.52319978 14.91889153 +Pt 6.93222409 2.52075986 14.8691295 +Pt 2.6529748 4.9668325 14.89557791 +Pt 5.48539481 5.04083379 15.4661229 +Pt 8.35555254 4.99946953 14.90246771 +O 5.37729197 3.64810797 19.89089622 +C 6.25637854 4.23428792 17.75072114 +C 5.97820176 4.45474967 19.20484964 +H 7.24380419 4.61212427 17.48545638 +H 6.0519327 3.20486299 17.4716193 +H 6.40350704 5.37889188 19.6393424 +O 5.05162601 6.72352112 17.79243514 +O 3.50617311 5.06810789 17.55619021 +C 4.58922 5.5437085 17.24956834 +H 4.33595413 7.06721801 18.36341066 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 445, +label = "CC(O)[Pt] + O=C(O)O[Pt] <=> CC(O)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.30833e-18,'m^2/(molecule*s)'), n=2.75335, Ea=(98.7351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03753, dn = +|- 0.00474674, dEa = +|- 0.0298948 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03555742 1.67284284 12.672716 +Pt 2.88577432 1.66360465 12.57583263 +Pt 5.73840757 1.67625343 12.62314971 +Pt 1.46632594 4.11794447 12.57983154 +Pt 4.30644129 4.12113757 12.57754439 +Pt 7.14413379 4.07400435 12.66160194 +Pt 2.89535689 6.57815986 12.59808554 +Pt 5.7014117 6.58419715 12.61101773 +Pt 8.53999053 6.56447065 12.57126309 +Pt 0.18505642 0.05628137 14.97654573 +Pt 3.00177226 0.08538462 14.9183708 +Pt 5.78988487 0.07636705 14.88629791 +Pt 1.56659836 2.55583344 14.90843079 +Pt 4.36437783 2.5359329 14.89706009 +Pt 7.17739364 2.58627344 15.22936246 +Pt 2.96248251 4.97458488 14.89824368 +Pt 5.81026204 4.98719452 14.91181329 +Pt 8.64807955 5.0089346 14.93302327 +O 7.85176875 3.55553655 17.92908755 +C 5.85412004 2.35596135 18.0891911 +C 7.13294746 2.57234072 17.32888119 +H 5.20952707 3.23920611 18.01645688 +H 6.09831424 2.20915467 19.14714185 +H 5.32373225 1.47550114 17.73111334 +H 7.83500376 1.42592653 17.24645267 +H 8.70726221 3.67609578 17.47669381 +O 0.73546457 -1.51902586 18.30236218 +O 0.07271966 0.38787825 17.26303065 +O -1.10263117 -0.44565048 19.02574648 +C -0.17903087 -0.51703777 18.24900143 +H 1.42531814 -1.37592911 17.63005525 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 446, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.89361e-15,'m^2/(molecule*s)'), n=1.38275, Ea=(196.677,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06169, dn = +|- 0.00771259, dEa = +|- 0.0485737 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {15,S} +13 O u0 p2 c0 {14,D} +14 *2 C u0 p0 c0 {12,S} {13,D} {16,S} +15 H u0 p0 c0 {12,S} +16 *4 X u0 p0 c0 {14,S} +products: +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04410651 1.61974352 12.64653451 +Pt 2.79111069 1.64744025 12.58815202 +Pt 5.61894536 1.64907587 12.58328259 +Pt 1.37500422 4.10717263 12.57425239 +Pt 4.2078853 4.10680922 12.58711341 +Pt 7.03983907 4.12075811 12.56894248 +Pt 2.8103 6.57688249 12.65369406 +Pt 5.59573783 6.57477788 12.65510171 +Pt 8.45076403 6.55831731 12.58709543 +Pt -0.08335717 0.01091992 15.25588264 +Pt 2.75463377 0.04599154 14.93796026 +Pt 5.55845104 0.04206633 14.94085918 +Pt 1.32989269 2.50177231 14.88772053 +Pt 4.1454214 2.4940536 14.92139136 +Pt 6.9620954 2.51980826 14.85609107 +Pt 2.71831552 4.93091788 14.89784929 +Pt 5.58183917 4.93171362 14.92099991 +Pt 8.3979598 4.95379786 14.92835105 +C 7.42917729 1.61898604 19.28870789 +C 6.8248008 3.01890651 19.63442846 +C 7.83630617 1.67329549 17.8672105 +H 8.27870335 1.40748465 19.94146265 +H 6.66050306 0.86187571 19.45788315 +H 7.54893857 3.81969044 19.47521991 +H 6.52828191 3.01861587 20.68617153 +H 5.94464608 3.22673973 19.02160904 +H 7.0394252 1.78312075 17.13539289 +H 8.77834426 2.14590152 17.61278283 +O -0.89430092 -1.18197377 17.84584996 +O 1.20938339 -0.40213109 17.83976559 +C 0.10718002 -0.39977765 17.32285253 +H -1.68304185 -1.10622279 17.27384521 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 447, +label = "[Pt]C=CC=[Pt] + CC[Pt] <=> [Pt]C=CC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.75944e-12,'m^2/(molecule*s)'), n=1.47097, Ea=(172.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04926, dn = +|- 0.00619524, dEa = +|- 0.0390175 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {15,D} +11 C u0 p0 c0 {9,D} {14,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02761412 1.63303324 12.59161397 +Pt 2.85101271 1.60942753 12.55669533 +Pt 5.6808214 1.64255486 12.66374063 +Pt 1.39447297 4.09012408 12.5976181 +Pt 4.24572842 4.09620752 12.64011696 +Pt 7.05697347 4.08630822 12.66638272 +Pt 2.81109498 6.53670977 12.60619931 +Pt 5.64576917 6.51631697 12.63687358 +Pt 8.48574386 6.49718486 12.66523834 +Pt -0.0693447 0.03385514 14.93378488 +Pt 2.79691737 0.00325652 14.94646612 +Pt 5.61859562 -0.00949833 14.97219306 +Pt 1.44238899 2.40107235 14.84084292 +Pt 4.2040572 2.42685113 14.94140591 +Pt 7.05146449 2.4704281 15.11539389 +Pt 2.74191644 4.89567734 14.94551619 +Pt 5.51109708 4.96328285 15.10223554 +Pt 8.43743629 4.87265157 15.12085045 +C 6.78258445 4.20804806 17.56174968 +C 7.77810311 3.64633123 16.67604716 +C 5.69718042 4.86462885 17.05751399 +H 6.92602944 4.11511356 18.64111341 +H 4.95203088 5.32808584 17.7004489 +H 8.61882896 3.14588973 17.19539217 +C 2.21813605 3.78687342 18.64789568 +C 1.54627693 2.49385175 18.56231723 +H 1.77880745 4.45465798 19.3893793 +H 2.21234611 4.30790521 17.66045949 +H 3.29196474 3.6579193 18.84733122 +H 0.6932675 2.24828639 19.18209184 +H 1.96077257 1.70031408 17.95128722 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 448, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.02128e-07,'m^2/(molecule*s)'), n=0.47822, Ea=(260.34,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00769, dn = +|- 0.000987603, dEa = +|- 0.0062199 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06541768 1.6035522 12.68346036 +Pt 2.76322929 1.64019877 12.63067435 +Pt 5.60429621 1.68127038 12.5542083 +Pt 1.39229124 4.12327946 12.61699023 +Pt 4.17874319 4.14549464 12.63285304 +Pt 6.99755057 4.11300112 12.58327262 +Pt 2.79207146 6.56514055 12.62607997 +Pt 5.60724261 6.58273602 12.68085161 +Pt 8.40597596 6.57707342 12.60481906 +Pt -0.15119127 0.11830244 15.20859092 +Pt 2.83855683 0.18236772 15.12080856 +Pt 5.55682633 0.11789125 14.82479968 +Pt 1.26157776 2.52218374 14.93196173 +Pt 4.14951624 2.55973168 14.88421812 +Pt 6.95855987 2.51909086 14.94236215 +Pt 2.55099146 4.91770447 15.08378661 +Pt 5.61346895 4.91344331 14.97247503 +Pt 8.34515271 4.93174139 14.86439572 +C 2.43793224 5.44785048 17.20967579 +C 3.60198746 6.02146311 16.65619577 +C 4.95150761 5.83178628 16.58544607 +H 2.56871036 4.58364075 17.85767131 +H 1.55017216 6.04265373 17.38652665 +H 5.97836994 6.48456207 17.22763116 +O 7.48358849 8.25756227 17.8733715 +C 6.97560771 7.39756001 17.00982553 +H 7.23035707 8.01910423 18.78484528 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 449, +label = "O=CC[Pt] + O[Pt] <=> 1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02296e-11,'m^2/(molecule*s)'), n=0.740968, Ea=(48.8785,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04327, dn = +|- 0.0054574, dEa = +|- 0.0343706 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} {10,vdW} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,vdW} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00321377 1.64816531 12.61651216 +Pt 2.83561101 1.67409088 12.57900304 +Pt 5.65908669 1.67728058 12.58152684 +Pt 1.42070471 4.1202292 12.56882251 +Pt 4.27056783 4.13797188 12.64458269 +Pt 7.06116155 4.14076834 12.60829288 +Pt 2.83686754 6.57954714 12.60523304 +Pt 5.63932764 6.56364712 12.68361045 +Pt 8.48486933 6.57267406 12.56878902 +Pt -0.0081583 0.1187795 15.01094866 +Pt 2.84975788 0.09257005 14.89661135 +Pt 5.63607348 0.08426089 14.88622346 +Pt 1.43117885 2.55797511 14.91403384 +Pt 4.23321017 2.5182567 14.93451476 +Pt 7.07624458 2.54980362 14.8852092 +Pt 2.81269487 4.96788916 14.89933658 +Pt 5.66476272 4.94719584 15.15713266 +Pt 8.50838446 4.9894592 14.89455256 +O 3.88219056 4.16428483 18.43484947 +C 5.90794999 4.82237395 17.23868691 +C 4.5613851 4.97607633 17.86908332 +H 6.54118433 5.6664912 17.51473777 +H 6.35135817 3.85894382 17.50956128 +H 4.19096597 6.2691769 17.62878747 +O -0.12847516 0.04826361 17.17134125 +H -1.00328193 0.38469147 17.44019706 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 450, +label = "OCC#[Pt] + N=[Pt] <=> ON[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.348e-06,'m^2/(molecule*s)'), n=0.136746, Ea=(267.5,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02033, dn = +|- 0.0025924, dEa = +|- 0.0163269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *3 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *3 O u0 p2 c0 {7,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {8,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0049786 1.66048015 12.61041554 +Pt 2.84574397 1.66007121 12.60698985 +Pt 5.67101659 1.64797433 12.62706388 +Pt 1.42396136 4.10960698 12.59028187 +Pt 4.25551766 4.11769727 12.60839018 +Pt 7.08172892 4.12086418 12.60862961 +Pt 2.81619367 6.58539755 12.66907622 +Pt 5.66578116 6.52668329 12.62955262 +Pt 8.52048925 6.57747477 12.65366918 +Pt 0.05028531 0.05920661 14.95497146 +Pt 2.80916425 0.05338415 14.93752713 +Pt 5.66510158 0.04539964 15.14106934 +Pt 1.43951223 2.51441787 14.94966428 +Pt 4.20678654 2.48817834 14.98385901 +Pt 7.1734711 2.49794197 14.96827863 +Pt 2.82184629 4.96306172 14.9234028 +Pt 5.67012326 5.00624632 15.1253012 +Pt 8.53352881 4.96371225 14.93140021 +O 6.24135319 1.32993904 17.83180136 +C 5.74182048 3.01780631 17.53707373 +C 5.68439902 3.24227354 16.1080831 +H 4.80418738 2.99087785 18.08907512 +H 6.56549232 3.47812554 18.08173922 +H 7.13005803 1.31030889 17.40053299 +N 5.59511246 0.11045602 17.1707346 +H 4.6237015 0.2623263 17.46909831 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 451, +label = "CN[Pt] + C[Pt] <=> CN=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.54544e-14,'m^2/(molecule*s)'), n=1.81169, Ea=(159.065,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0287, dn = +|- 0.00364506, dEa = +|- 0.0229565 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00157837 1.62886571 12.58464942 +Pt 2.89188413 1.62665555 12.65506999 +Pt 5.67567354 1.64311268 12.65523588 +Pt 1.40256223 4.07426149 12.56557294 +Pt 4.25310598 4.07519927 12.61174154 +Pt 7.06915277 4.06198145 12.65353112 +Pt 2.83130524 6.54726987 12.56660169 +Pt 5.69104012 6.48040564 12.65548515 +Pt 8.5009798 6.52873526 12.59070083 +Pt 0.01372325 -0.04004043 14.89259972 +Pt 2.82691441 -0.01653541 14.96938251 +Pt 5.63171527 0.00603539 14.9277517 +Pt 1.4490422 2.43788922 14.88569808 +Pt 4.18143731 2.45979926 15.08258991 +Pt 7.22914061 2.35598898 15.01169844 +Pt 2.73181361 4.95079289 14.84939234 +Pt 5.60379614 4.9343476 15.08616297 +Pt 8.46130019 4.9091257 14.92274718 +N 5.05963914 3.59554211 16.52596898 +C 4.32241238 4.00962508 17.72279675 +H 4.96837716 4.65782471 18.32704205 +H 3.39878792 4.55228982 17.49218085 +H 4.06981872 3.11678948 18.3066416 +H 6.27865945 2.90610173 16.80010105 +C 7.27278718 2.35559713 17.45314997 +H 7.50850539 3.25911993 18.02282532 +H 8.21736243 1.85865561 17.2311137 +H 6.65417596 1.65568113 18.01972254 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 452, +label = "CC[Pt] + ON=[Pt] <=> CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80341e-11,'m^2/(molecule*s)'), n=0.583458, Ea=(129.911,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01406, dn = +|- 0.00179846, dEa = +|- 0.0113267 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {11,S} +10 *1 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03560174 1.62331761 12.64875826 +Pt 2.79819094 1.65013613 12.57422783 +Pt 5.63221595 1.64457073 12.59053478 +Pt 1.37763299 4.09422613 12.56717525 +Pt 4.23356735 4.11044183 12.65526702 +Pt 7.01589154 4.11319496 12.65208414 +Pt 2.8203154 6.56046281 12.65309855 +Pt 5.60794494 6.53323945 12.66794228 +Pt 8.46347463 6.53894377 12.573043 +Pt -0.05925695 -0.01543778 15.11099374 +Pt 2.79023872 0.01941105 14.87414785 +Pt 5.56907239 0.00721103 14.91156616 +Pt 1.35960565 2.46943582 14.94213348 +Pt 4.16999023 2.44059751 14.92420042 +Pt 6.99603979 2.46530964 14.9292272 +Pt 2.72424867 4.87768694 14.90759894 +Pt 5.61244033 4.89594422 15.20473847 +Pt 8.44468292 4.89771833 14.93606717 +C 4.95759527 4.12277715 18.12306805 +C 5.58968 5.10262747 17.17287893 +H 3.93944254 3.84822677 17.84057512 +H 4.95349684 4.53279218 19.13993374 +H 5.55673617 3.20116723 18.14047729 +H 6.49175251 5.59036411 17.55956804 +H 4.74308377 6.19267027 17.31170533 +O 0.6257482 0.84221449 17.78460296 +N -0.06710106 -0.12379627 17.09963883 +H 0.98717634 1.48880575 17.11903348 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 453, +label = "CCC[Pt] + CC#[Pt] <=> CCC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62935e-13,'m^2/(molecule*s)'), n=1.72719, Ea=(258.494,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02337, dn = +|- 0.00297691, dEa = +|- 0.0187485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03292063 1.56247004 12.66142737 +Pt 2.8192848 1.5729375 12.56950733 +Pt 5.6731174 1.57667073 12.64761857 +Pt 1.40202576 4.03703089 12.57456105 +Pt 4.23373894 4.02530391 12.58438369 +Pt 7.07130127 3.99748332 12.63097192 +Pt 2.85130651 6.48860593 12.6740875 +Pt 5.61962244 6.49258798 12.64722353 +Pt 8.48029047 6.47911988 12.56921764 +Pt -0.05317762 -0.16976838 15.11631911 +Pt 2.83667732 -0.14136776 14.91579848 +Pt 5.57647431 -0.15123609 14.93523125 +Pt 1.40749229 2.34642102 14.87512067 +Pt 4.19281767 2.31442987 14.90629235 +Pt 7.02446703 2.36025928 15.14344434 +Pt 2.78132299 4.72819568 14.93759822 +Pt 5.64546043 4.74545295 14.89740343 +Pt 8.47503235 4.78563989 14.93736211 +C 5.9751078 2.0391383 18.0375429 +C 6.29847535 2.11362168 19.53812664 +C 7.1815291 2.25059594 17.14751038 +H 5.48758938 1.08828116 17.79011774 +H 5.23564894 2.81158989 17.78289481 +H 7.01389674 1.34393863 19.84083695 +H 5.38993456 1.97128466 20.12886654 +H 6.72287799 3.08584836 19.80287014 +H 7.90222959 2.98008264 17.53885918 +H 7.88612465 1.19843761 17.23904447 +C 0.20621036 -0.7621913 18.18327718 +C -0.00630949 -0.01547668 16.93146531 +H -0.76742105 -1.01215529 18.62924245 +H 0.74431621 -1.69102386 17.9648958 +H 0.76880842 -0.16561055 18.91033337 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 454, +label = "CC[Pt] + [Pt] <=> CC=[Pt] + [H][H] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.57713e-13,'m^2/(molecule*s)'), n=1.65763, Ea=(107.511,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03608, dn = +|- 0.00456686, dEa = +|- 0.0287619 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *5 X u0 p0 c0 {3,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00545655 1.62373414 12.56938373 +Pt 2.83188123 1.58536148 12.66163646 +Pt 5.65014681 1.6158711 12.61183013 +Pt 1.43155402 4.05803075 12.56291265 +Pt 4.28119069 4.06905677 12.67883925 +Pt 7.05583863 4.07299031 12.62738584 +Pt 2.82177893 6.51280793 12.5746904 +Pt 5.6722137 6.50163452 12.66643602 +Pt 8.47183983 6.53248094 12.62146482 +Pt -0.06291402 -0.00234828 14.87325895 +Pt 2.79918722 -0.02634103 15.1375505 +Pt 5.68467997 -0.05636554 14.93533791 +Pt 1.3572695 2.43857725 14.93187185 +Pt 4.23073259 2.45647272 15.01264863 +Pt 7.07350928 2.40496781 14.9298669 +Pt 2.78604281 4.86693008 14.93992466 +Pt 5.61310636 4.85399321 15.177312 +Pt 8.52746531 4.84234602 14.85626862 +C 5.08763552 5.71171152 18.08170732 +C 6.02983031 5.24449175 17.02086406 +H 4.66763434 4.80661507 18.54659277 +H 4.26208156 6.31437091 17.70736836 +H 5.62339186 6.25448986 18.8684647 +H 6.95830477 4.81649674 17.40417292 +H 6.81036622 6.76935285 16.6387539 +H 8.05751475 8.49194132 16.0442317 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 455, +label = "CC[Pt] + OO[Pt] <=> CC=[Pt] + OO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11138e-19,'m^2/(molecule*s)'), n=2.74171, Ea=(81.1817,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02394, dn = +|- 0.00304864, dEa = +|- 0.0192003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05365029 1.65311479 12.62913275 +Pt 2.87917443 1.67830495 12.57374693 +Pt 5.71769124 1.67825252 12.58468308 +Pt 1.45398179 4.12009813 12.56860468 +Pt 4.31584498 4.14073507 12.6243344 +Pt 7.1013093 4.15508871 12.66258923 +Pt 2.8885045 6.58441365 12.59992851 +Pt 5.70584176 6.55943625 12.67527278 +Pt 8.54250558 6.57368651 12.58052876 +Pt 0.10660247 0.16226414 14.98605241 +Pt 2.97515007 0.10644065 14.8962665 +Pt 5.76760164 0.09911965 14.91775294 +Pt 1.56217513 2.57752202 14.93024435 +Pt 4.3603601 2.52854784 14.90542297 +Pt 7.20142071 2.55773952 14.92413625 +Pt 2.94049762 4.98448249 14.88260631 +Pt 5.84149521 4.9428991 15.19468725 +Pt 8.65932636 5.00617969 14.94268411 +C 5.20419879 4.05685373 18.09994234 +C 5.86597061 5.04300515 17.18168638 +H 4.20644554 3.75804435 17.77586182 +H 5.13152074 4.48944105 19.10706215 +H 5.82711275 3.15350244 18.19009682 +H 6.82797505 5.39879739 17.56559853 +H 5.06791589 6.19907624 17.21326493 +O -0.91526432 -0.12146541 18.04276591 +O 0.27399209 -0.1113877 17.19209967 +H -1.57756785 -0.54666623 17.45503025 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 456, +label = "C=CC#[Pt] + C[Pt] <=> C=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.29269e-20,'m^2/(molecule*s)'), n=2.59622, Ea=(260.7,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01579, dn = +|- 0.00201805, dEa = +|- 0.0127096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01270725 1.60275547 12.64587399 +Pt 2.84114117 1.64589499 12.58335454 +Pt 5.66815647 1.63733429 12.59353969 +Pt 1.4213314 4.08117607 12.563338 +Pt 4.28780724 4.10482887 12.66214695 +Pt 7.06323667 4.1049601 12.64393037 +Pt 2.85284386 6.55304132 12.63049754 +Pt 5.65690365 6.53282227 12.67404081 +Pt 8.50076238 6.54455315 12.57751155 +Pt -0.00827236 0.04005575 15.11560784 +Pt 2.86398103 0.03778921 14.91043656 +Pt 5.64487947 0.00518696 14.93571031 +Pt 1.44293103 2.48078796 14.94657813 +Pt 4.24298969 2.41652502 14.94611158 +Pt 7.10389396 2.4363809 14.90831696 +Pt 2.79010343 4.89625875 14.89611014 +Pt 5.66515339 4.86637797 15.10765414 +Pt 8.54541327 4.90832521 14.91137337 +C 6.32714005 4.55806094 18.11963357 +C 6.00552918 4.93950982 19.3814103 +C 5.76769073 5.09872808 16.93893045 +H 7.03707716 3.7464089 17.95281468 +H 5.3033409 5.74200185 19.5711347 +H 6.4421116 4.4474935 20.24080439 +C 0.04793377 -0.12181511 17.08969165 +H -0.87647979 -0.4167613 17.59306989 +H 0.65259801 0.6072067 17.63422429 +H 0.75237098 -1.1969588 17.23368365 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 457, +label = "[Pt]CCC#[Pt] + O=C[Pt] <=> [Pt]=CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.84054e-13,'m^2/(molecule*s)'), n=1.47121, Ea=(230.59,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01065, dn = +|- 0.00136511, dEa = +|- 0.00859745 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03668161 1.63862914 12.66332059 +Pt 2.83839764 1.63578862 12.59148457 +Pt 5.66854607 1.63872546 12.66338503 +Pt 1.40805607 4.08859555 12.5821975 +Pt 4.23147488 4.06891455 12.63367596 +Pt 7.06668091 4.04602728 12.67668501 +Pt 2.80888061 6.54859731 12.64802207 +Pt 5.64064044 6.53194941 12.56799258 +Pt 8.50441516 6.53563098 12.60001009 +Pt 0.03934692 -0.02860889 14.99952698 +Pt 2.78617602 -0.03154553 14.88594785 +Pt 5.64940025 -0.05007587 15.09146097 +Pt 1.4451931 2.4620967 14.88188456 +Pt 4.18103498 2.50121658 15.05993848 +Pt 7.18752972 2.49964191 15.25037727 +Pt 2.81735861 4.92408217 14.96029775 +Pt 5.63440087 4.95111937 14.94068303 +Pt 8.50448243 4.93129982 14.92735715 +C 5.8829291 1.83508881 17.59418436 +C 7.20405975 2.43456243 17.19250772 +C 5.39587232 1.52498511 16.19319377 +H 5.93783935 0.95041202 18.24272846 +H 5.25015741 2.57554316 18.10248253 +H 7.7828117 3.08834198 17.84562472 +H 8.19550663 1.2072389 17.47694012 +O 1.34519551 0.17491652 18.21617492 +C 0.22087296 0.18829104 17.77900056 +H -0.499362 -0.647915 17.82904426 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 458, +label = "O=C(O)[Pt] + OC#[Pt] <=> C$[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13975e-13,'m^2/(molecule*s)'), n=1.39114, Ea=(277.11,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03805, dn = +|- 0.00481104, dEa = +|- 0.0302998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03876578 1.62356155 12.65548967 +Pt 2.81700449 1.61271449 12.58162195 +Pt 5.67117274 1.59623007 12.69594441 +Pt 1.43028526 4.05688295 12.56524242 +Pt 4.26854496 4.0885902 12.62568955 +Pt 7.04843767 4.06069365 12.60084407 +Pt 2.79037455 6.53361 12.65514729 +Pt 5.62505837 6.51859052 12.64810875 +Pt 8.4878186 6.54801106 12.58272364 +Pt -0.09253765 -0.03181822 14.97479121 +Pt 2.70043595 0.02962414 14.97403051 +Pt 5.60710943 -0.03363777 15.24226199 +Pt 1.38838928 2.4232009 14.93795744 +Pt 4.18649115 2.46424712 14.9132925 +Pt 7.01067017 2.41652899 15.07959902 +Pt 2.85702822 4.85981092 14.93232644 +Pt 5.65105047 4.8711896 15.1609095 +Pt 8.52281874 4.79981559 14.82307739 +O 5.28652864 4.74874262 18.04232899 +O 6.81737402 3.28626856 17.17511645 +C 6.27439438 4.4427394 17.12050636 +H 5.12953426 3.94316429 18.56590702 +O 7.43983074 5.61333648 17.52277649 +C 8.269296 6.35634787 15.915718 +H 6.92577628 6.36940725 17.86546256 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 459, +label = "O=CC[Pt] + O=C(O)O[Pt] <=> O=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.64337e-19,'m^2/(molecule*s)'), n=2.72159, Ea=(125.669,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03018, dn = +|- 0.00383064, dEa = +|- 0.0241253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03608088 1.67916277 12.59756525 +Pt 2.87527591 1.68450862 12.57307798 +Pt 5.71014284 1.69316294 12.58718093 +Pt 1.44761544 4.13673404 12.56897759 +Pt 4.30770072 4.14798413 12.61875472 +Pt 7.09662032 4.154767 12.67354214 +Pt 2.88062172 6.59373979 12.58340858 +Pt 5.69978048 6.57016458 12.6794362 +Pt 8.52718517 6.58137784 12.57585879 +Pt 0.10310916 0.17454891 14.93051008 +Pt 2.97462118 0.13715856 14.91244667 +Pt 5.75795147 0.11963532 14.87836739 +Pt 1.55092365 2.59609446 14.89853538 +Pt 4.35351997 2.56290515 14.91392092 +Pt 7.18777481 2.60941868 14.96274172 +Pt 2.92817626 5.01042806 14.87609595 +Pt 5.7992484 5.01128391 15.20708176 +Pt 8.63545812 5.03759783 14.94715851 +O 5.12643633 3.9634175 19.19277765 +C 5.69513651 5.10278753 17.2071075 +C 4.89079293 4.17106691 18.00587835 +H 6.64089404 5.36642316 17.69309639 +H 4.88476396 6.36998768 17.40341955 +H 4.02041502 3.69054041 17.50766888 +O -0.44957256 0.24176982 19.33047614 +O 0.13904653 0.01839927 17.19732682 +O -1.16778934 1.76160997 17.78553233 +C -0.54775722 0.75611594 18.08538507 +H -0.95596982 0.82385748 19.92213725 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 460, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.74108e-12,'m^2/(molecule*s)'), n=-0.560498, Ea=(230.403,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06392, dn = +|- 0.00798263, dEa = +|- 0.0502744 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04211089 1.5633877 12.66211355 +Pt 2.86431651 1.59931084 12.59175457 +Pt 5.703236 1.59406185 12.59640387 +Pt 1.44463031 4.05257022 12.57864277 +Pt 4.27701431 4.05252227 12.576971 +Pt 7.12237436 4.0402816 12.56991516 +Pt 2.89889242 6.51804699 12.65326617 +Pt 5.67905731 6.52060338 12.6569065 +Pt 8.5348248 6.50783122 12.58893818 +Pt 0.10105337 -0.05899349 15.34401413 +Pt 2.92525893 -0.07543798 14.93189998 +Pt 5.74948227 -0.08373 14.93765834 +Pt 1.51391337 2.38864297 14.9253991 +Pt 4.33227551 2.36979757 14.91479556 +Pt 7.17044258 2.38040292 14.93616774 +Pt 2.91134903 4.8212401 14.90353191 +Pt 5.76521365 4.80756097 14.85981227 +Pt 8.58438023 4.8268234 14.9253501 +O 4.96788164 6.00048153 20.43602835 +C 4.58552187 5.23020782 19.29641228 +C 5.21556607 5.62019702 18.00626684 +H 3.49429728 5.28631578 19.23514542 +H 4.82737717 4.15946083 19.45389337 +H 6.19564142 6.08700904 18.01192884 +H 5.01915381 4.94303932 17.17963541 +H 5.89996598 5.82820841 20.62764608 +O -1.36509052 -0.06389897 17.78211629 +C 0.64901668 1.21056908 18.11266037 +C -0.23050956 0.1832124 17.40419919 +H 0.62484716 0.99386312 19.18412615 +H 1.673704 1.20200374 17.74650119 +H 0.20958048 2.19891828 17.93704958 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 461, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66205e-08,'m^2/(molecule*s)'), n=0.379638, Ea=(119.14,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04454, dn = +|- 0.00561443, dEa = +|- 0.0353595 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02109504 1.62538117 12.70157385 +Pt 2.83378605 1.62559453 12.60158199 +Pt 5.69711079 1.65488808 12.65506046 +Pt 1.40048113 4.13652393 12.5925884 +Pt 4.21170189 4.07256294 12.55196612 +Pt 7.11782444 4.06939915 12.57535469 +Pt 2.87394765 6.57413451 12.68067677 +Pt 5.66389261 6.56975531 12.59068103 +Pt 8.49969581 6.58167641 12.68775083 +Pt 0.07465096 -0.05072172 15.23495346 +Pt 2.8603175 0.02845307 15.06339353 +Pt 5.73653148 0.03139782 14.98766412 +Pt 1.44937931 2.50134598 14.87464103 +Pt 4.23721923 2.42797431 14.93232201 +Pt 7.10406569 2.45469084 15.23058081 +Pt 2.81699468 4.90460361 14.94621538 +Pt 5.62422869 4.82710121 14.74578648 +Pt 8.53099376 4.92954492 15.07745329 +N 6.6411427 4.73223875 17.36648948 +C 7.00906857 4.21385511 16.21841074 +H 6.24676212 4.12903549 18.08482103 +H 6.19592379 5.92321785 17.19287732 +O 5.86183507 8.01157547 17.72565619 +N 5.85058878 7.10120989 16.66743206 +H 5.73391808 8.90369551 17.33146101 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 462, +label = "O=CC=[Pt] + NC#[Pt] <=> O=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09181e-09,'m^2/(molecule*s)'), n=0.522875, Ea=(109.207,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03238, dn = +|- 0.00410504, dEa = +|- 0.0258535 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03157829 1.66290177 12.58910225 +Pt 2.85197708 1.64569353 12.60512063 +Pt 5.69742962 1.63418512 12.56787573 +Pt 1.47084409 4.07853311 12.6837954 +Pt 4.28390466 4.1103321 12.64531599 +Pt 7.08093966 4.11461358 12.64289323 +Pt 2.86852426 6.52225272 12.64551695 +Pt 5.69460048 6.53622341 12.63208685 +Pt 8.52239812 6.53703062 12.59087006 +Pt 0.01108735 0.04511359 14.94303787 +Pt 2.94794966 0.0174899 14.96341961 +Pt 5.70805237 0.04185546 14.91674453 +Pt 1.45924657 2.48473144 15.10938735 +Pt 4.3357277 2.47612678 14.88342996 +Pt 7.09902336 2.50057329 14.92014789 +Pt 2.865003 4.91620663 15.06679164 +Pt 5.71663193 4.91090457 15.13429322 +Pt 8.53887036 4.92419035 14.94518188 +O 3.0494362 4.88360396 17.21585416 +C 4.20770284 4.8105402 17.7500355 +C 5.47113258 5.03939084 17.16948857 +H 4.17840951 4.65686821 18.84029918 +H 6.3076579 4.6347703 17.74365115 +N 1.43526925 0.38207196 17.44262428 +C 1.4031965 0.80042753 16.20956232 +H 1.93502769 0.90472808 18.15807717 +H 1.31903622 -0.91892871 17.46962734 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 463, +label = "CC(C)[Pt] + O=CC=[Pt] <=> O=CC#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.66616e-10,'m^2/(molecule*s)'), n=0.657559, Ea=(57.7276,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04842, dn = +|- 0.0060924, dEa = +|- 0.0383698 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {13,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {14,D} +14 C u0 p0 c0 {13,D} {15,S} {16,S} +15 *4 C u0 p0 c0 {14,S} {17,T} +16 H u0 p0 c0 {14,S} +17 *5 X u0 p0 c0 {15,T} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01553837 1.58937383 12.67357691 +Pt 2.82629108 1.58183042 12.59574711 +Pt 5.70165763 1.58571712 12.64218934 +Pt 1.42135884 4.00847147 12.62028794 +Pt 4.24805233 4.03378863 12.56626716 +Pt 7.09049434 3.99862215 12.61672226 +Pt 2.87816315 6.50537273 12.66846312 +Pt 5.66557925 6.49135978 12.59695085 +Pt 8.48977898 6.48668467 12.58874079 +Pt -0.07975617 -0.15321057 15.04887872 +Pt 2.90216687 -0.16401966 14.96499548 +Pt 5.64173098 -0.13634025 14.92343776 +Pt 1.40141405 2.37569341 15.05064084 +Pt 4.27242482 2.34770761 14.87585347 +Pt 7.02683322 2.39345547 15.3050053 +Pt 2.82279668 4.75682996 14.93024371 +Pt 5.6644625 4.75793903 14.86128215 +Pt 8.49914949 4.78264512 14.9120206 +C 7.87787392 3.4450655 18.08421805 +C 6.53014386 1.30404028 18.11021393 +C 6.76598612 2.64055798 17.42234116 +H 7.62021612 3.56295755 19.14679449 +H 7.98583882 4.44723886 17.66325378 +H 8.8442119 2.94061255 18.04057019 +H 7.43149747 0.69243597 18.16267546 +H 6.2147108 1.50582649 19.14433127 +H 5.73919864 0.71782907 17.63656253 +H 5.84297304 3.2296786 17.42238456 +O 1.73837929 0.03687437 18.5076138 +C 2.13921813 0.73033939 17.58521976 +C 1.56068401 0.71719576 16.1977896 +H 2.98698683 1.43310702 17.69738849 +H 0.43046763 -0.0258845 16.61896201 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 464, +label = "CC(C)[Pt] + CC#[Pt] <=> CC(C)=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.73614e-12,'m^2/(molecule*s)'), n=1.71438, Ea=(252.558,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02862, dn = +|- 0.00363504, dEa = +|- 0.0228934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,T} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *2 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05583751 1.61833817 12.6738592 +Pt 2.79980897 1.6250806 12.57401688 +Pt 5.65166274 1.63928586 12.65508265 +Pt 1.38945076 4.08724479 12.56746542 +Pt 4.2133198 4.07964115 12.57876803 +Pt 7.04839194 4.04239885 12.62940376 +Pt 2.83218118 6.55570814 12.67240946 +Pt 5.60247311 6.55238912 12.64877164 +Pt 8.46277161 6.53456268 12.56506903 +Pt -0.07874839 -0.06354209 15.12984077 +Pt 2.80093228 -0.01913184 14.9269496 +Pt 5.53735489 -0.03032599 14.92813624 +Pt 1.35659742 2.4637006 14.87494958 +Pt 4.15024923 2.43508979 14.91113523 +Pt 6.98001389 2.46918005 15.21144516 +Pt 2.73927723 4.84502212 14.92826358 +Pt 5.60738898 4.85068604 14.88679024 +Pt 8.42623624 4.90128717 14.89108186 +C 7.82608343 3.38255994 18.01694155 +C 5.83680414 1.82326334 17.98856381 +C 7.08412801 2.29335221 17.26014797 +H 7.24101897 4.31055691 17.97853642 +H 8.81092752 3.59571895 17.59992233 +H 7.93705668 3.10240845 19.07379307 +H 5.42739039 0.89828959 17.57476681 +H 6.05165568 1.67333177 19.05624298 +H 5.05248242 2.58611559 17.91145239 +H 7.84939828 1.32369886 17.26005413 +C 0.07230655 -0.69403094 18.20335438 +C -0.04910199 0.05092746 16.94056712 +H -0.84920096 -0.60954436 18.7928949 +H 0.2727471 -1.74976268 17.98906185 +H 0.89336782 -0.28040551 18.80414732 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 465, +label = "C[Pt] + O=C=C=[Pt] <=> C=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02412e-19,'m^2/(molecule*s)'), n=2.76206, Ea=(251.374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02517, dn = +|- 0.00320269, dEa = +|- 0.0201705 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *1 C u0 p0 c0 {8,D} {9,D} +8 C u0 p0 c0 {6,D} {7,D} +9 *2 X u0 p0 c0 {7,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 *3 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00534465 1.62977247 12.6418806 +Pt 2.82628869 1.6566833 12.57789508 +Pt 5.66211827 1.65905866 12.58783673 +Pt 1.39686476 4.09833301 12.56704353 +Pt 4.25694915 4.11667981 12.62039419 +Pt 7.04556214 4.12755056 12.65232287 +Pt 2.83151439 6.56567514 12.60680242 +Pt 5.63610339 6.55281553 12.67750372 +Pt 8.48224907 6.55467694 12.57874791 +Pt 0.01791453 0.04478284 15.05179363 +Pt 2.87238734 0.05773814 14.90455464 +Pt 5.64538259 0.04612178 14.89821559 +Pt 1.44551385 2.51240354 14.92839577 +Pt 4.2504893 2.48418207 14.91738441 +Pt 7.09763254 2.50402937 14.92593003 +Pt 2.80298811 4.91855566 14.86792424 +Pt 5.71198151 4.91501328 15.13025949 +Pt 8.53267441 4.94867341 14.94050017 +C 5.59246391 5.01428618 17.12058036 +H 6.49805701 5.33503634 17.63848802 +H 5.05618999 4.20291188 17.62028498 +H 4.77757124 5.98348873 17.26371426 +O -0.01782553 1.26512981 19.00084013 +C 0.02191932 0.62852282 18.01082644 +C -0.1298747 -0.18787282 16.97505322 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 466, +label = "O=CC[Pt] + NO[Pt] <=> 1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.91709e-12,'m^2/(molecule*s)'), n=1.76579, Ea=(64.0399,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04486, dn = +|- 0.0056532, dEa = +|- 0.0356037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {12,S} +9 N u0 p1 c0 {8,S} {10,S} {11,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {11,S} {12,vdW} +8 N u0 p1 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02799408 1.54310205 12.68058281 +Pt 2.82648967 1.56813493 12.62578065 +Pt 5.67445376 1.55647529 12.58100574 +Pt 1.40741312 3.98470802 12.59159718 +Pt 4.28009195 4.00200668 12.63289449 +Pt 7.05758777 4.00888315 12.65143574 +Pt 2.8740908 6.47322871 12.62849307 +Pt 5.65886984 6.45336493 12.62154504 +Pt 8.51172279 6.45068612 12.55942227 +Pt -0.0096777 -0.23480764 15.09804156 +Pt 2.88906203 -0.16773933 14.85708748 +Pt 5.65965047 -0.17606175 14.89914546 +Pt 1.46063934 2.28652564 15.08762445 +Pt 4.29632684 2.2618136 14.94460857 +Pt 7.09524021 2.26505269 14.94122066 +Pt 2.80543082 4.68343212 14.86595 +Pt 5.71246822 4.72349616 15.10271367 +Pt 8.51452728 4.73518002 14.9261311 +O 3.31670524 6.01063112 17.87320441 +C 5.51560016 5.25329998 17.12230772 +C 4.29858457 6.10177588 17.18817844 +H 6.40445241 5.83268444 17.38216675 +H 5.41152892 4.36713557 17.75401264 +H 4.52478751 7.44319327 16.73947482 +O 0.62893352 1.53257434 17.86806051 +N 1.53709828 2.29359235 17.26052921 +H 1.43373518 3.28813253 17.49408748 +H 2.50191554 1.98755111 17.43552929 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 467, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.76281e-13,'m^2/(molecule*s)'), n=1.74017, Ea=(125.922,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03681, dn = +|- 0.00465788, dEa = +|- 0.0293352 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,D} {14,D} +13 C u0 p0 c0 {11,D} {12,D} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00810286 1.63929986 12.62773387 +Pt 2.81035989 1.63676285 12.61520908 +Pt 5.64895322 1.6303079 12.58729022 +Pt 1.40333929 4.0506522 12.59676548 +Pt 4.25848422 4.09161025 12.65283868 +Pt 7.03584143 4.08765983 12.63486025 +Pt 2.83270703 6.55389287 12.61578082 +Pt 5.6416194 6.52048363 12.63374293 +Pt 8.45831329 6.54751723 12.6127606 +Pt -0.09467714 -0.04883158 14.99265308 +Pt 2.8568554 -0.05089843 14.98376104 +Pt 5.63080597 -0.0256876 14.92524111 +Pt 1.40058938 2.51137296 15.10106283 +Pt 4.24258017 2.41536257 14.92963178 +Pt 7.02527114 2.41880845 14.9394769 +Pt 2.77949064 4.87920696 14.9053494 +Pt 5.63695085 4.84940274 15.14162729 +Pt 8.4896469 4.86491378 14.89701673 +C 4.35662265 4.802556 18.01507942 +C 6.86186744 4.79100165 17.78687801 +C 5.63726098 5.15275096 17.29159253 +H 4.09657051 3.75080053 17.86603756 +H 3.51565433 5.40178449 17.65882248 +H 4.47272538 4.98865168 19.08781574 +H 6.94892257 4.10855621 18.63212359 +H 7.79097999 5.19780798 17.39915131 +O 1.42129829 2.12683528 18.05232054 +C 1.37875955 0.31988437 16.33264767 +C 1.40369247 1.62461761 16.96589802 +H 1.41714598 -0.85406203 17.04987573 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 468, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16613e-17,'m^2/(molecule*s)'), n=1.72255, Ea=(79.0193,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0284, dn = +|- 0.00360808, dEa = +|- 0.0227236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04049461 1.58472322 12.65363436 +Pt 2.85579425 1.61577973 12.57512683 +Pt 5.70460973 1.6151422 12.58356115 +Pt 1.42805552 4.06074668 12.56897901 +Pt 4.28825543 4.07124569 12.59966306 +Pt 7.08463199 4.07905942 12.6494097 +Pt 2.87607601 6.52715359 12.60690459 +Pt 5.67149316 6.5132263 12.67401894 +Pt 8.52349515 6.51742814 12.57768357 +Pt 0.07556191 0.03171849 15.11798478 +Pt 2.94067816 -0.0267844 14.89740959 +Pt 5.73003989 -0.04042772 14.91232731 +Pt 1.53105733 2.44851135 14.94375423 +Pt 4.32947673 2.39087327 14.8896259 +Pt 7.17687164 2.40852809 14.94039665 +Pt 2.88906738 4.86454088 14.86182307 +Pt 5.78885455 4.81056926 15.02276819 +Pt 8.61083188 4.87007577 14.94210665 +O 5.61726826 5.11200137 17.18317109 +C 5.09623458 4.10356295 18.0758337 +H 5.65272327 3.18011411 17.9071313 +H 5.25575104 4.44020112 19.10416081 +H 4.03025899 3.92291783 17.89875161 +C 0.02118391 -0.03369926 17.1053259 +H -0.95868341 -0.19663584 17.5623542 +H 0.61135495 0.72363837 17.62724311 +H 0.73587143 -1.24744608 17.21135077 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 469, +label = "C=CC[Pt] + CC#[Pt] <=> C=CC=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.09126e-11,'m^2/(molecule*s)'), n=0.736521, Ea=(267.75,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0256, dn = +|- 0.00325728, dEa = +|- 0.0205142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03445974 1.57000091 12.66749505 +Pt 2.82044832 1.57478481 12.57263181 +Pt 5.67165139 1.5792301 12.64552093 +Pt 1.40359535 4.03882682 12.57321177 +Pt 4.23544981 4.02714643 12.58435436 +Pt 7.07081678 4.00503562 12.62566666 +Pt 2.85427849 6.4938111 12.67162353 +Pt 5.61895726 6.5020051 12.65213652 +Pt 8.4794985 6.48192723 12.56891172 +Pt -0.0384029 -0.15958476 15.12543211 +Pt 2.84171776 -0.13318859 14.92864276 +Pt 5.58437657 -0.14776095 14.93019975 +Pt 1.40967098 2.35262947 14.87914723 +Pt 4.19519011 2.31761455 14.91369119 +Pt 7.01581877 2.39357567 15.12674224 +Pt 2.78483336 4.73143626 14.92944614 +Pt 5.64637302 4.76269156 14.89281458 +Pt 8.4807241 4.79470508 14.93691093 +C 5.93370341 2.09062392 17.97894192 +C 7.12671415 2.30336344 17.15733134 +C 5.64657261 2.82212336 19.07355765 +H 5.25210842 1.29925867 17.67491659 +H 7.82433855 3.0392888 17.57181057 +H 7.80930697 1.24281064 17.20518262 +H 4.74465238 2.64169782 19.64704129 +H 6.29361292 3.62725262 19.40691395 +C -0.04051678 -0.74802876 18.21015644 +C -0.11990154 -0.01798265 16.93836715 +H -0.98034354 -0.64704133 18.7686825 +H 0.16943758 -1.8074383 18.02799402 +H 0.7586572 -0.31658306 18.82823575 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 470, +label = "CC=C[Pt] + CC=[Pt] <=> CC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.19876e-14,'m^2/(molecule*s)'), n=1.45109, Ea=(77.5307,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01503, dn = +|- 0.0019221, dEa = +|- 0.0121054 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *3 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01369035 1.67506085 12.58931595 +Pt 2.87626675 1.58864932 12.61905437 +Pt 5.70558338 1.66048541 12.66875142 +Pt 1.4057761 4.10784763 12.60013786 +Pt 4.28286822 4.09403854 12.64610878 +Pt 7.06901408 4.1111891 12.66516014 +Pt 2.81799739 6.54299318 12.57531216 +Pt 5.67950506 6.55393106 12.61074298 +Pt 8.49355092 6.52745999 12.68530527 +Pt -0.08573805 0.07565843 14.83764586 +Pt 2.81640414 -0.04308195 15.19829481 +Pt 5.65289035 0.02215405 14.96395882 +Pt 1.49281417 2.4073864 14.84746672 +Pt 4.24572719 2.44243236 14.96377264 +Pt 7.06459515 2.5123435 15.13999615 +Pt 2.84564964 4.91387955 14.92299804 +Pt 5.55898315 4.99881297 15.07859249 +Pt 8.61102801 4.82913104 15.05950355 +C 6.48592305 2.90081072 18.15047663 +C 7.59055346 3.09924966 17.10999397 +C 8.21500965 4.43217234 16.93505738 +H 5.57705048 3.44528153 17.89580243 +H 6.23121745 1.84153933 18.22362237 +H 6.83799717 3.23817112 19.13525437 +H 8.43470605 2.4309354 17.34524384 +H 8.82991723 4.87433781 17.72929092 +C 5.50459373 6.63978091 17.8259994 +C 6.25137046 6.12110587 16.61617443 +H 6.16982084 7.27222562 18.42670564 +H 4.63320838 7.23161508 17.53191134 +H 5.1610369 5.80935209 18.45236004 +H 7.12907897 5.41375664 17.06426761 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 471, +label = "CC(O)[Pt] + OC[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.13483e-16,'m^2/(molecule*s)'), n=1.29187, Ea=(112.974,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02154, dn = +|- 0.00274541, dEa = +|- 0.0172905 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07779151 1.67447915 12.62826789 +Pt 2.77091252 1.65344311 12.58966462 +Pt 5.61797645 1.67127702 12.66311539 +Pt 1.35188217 4.10999577 12.6001504 +Pt 4.18857718 4.10956592 12.60488874 +Pt 7.00927837 4.07705813 12.66918418 +Pt 2.76229493 6.55852565 12.58636899 +Pt 5.61383329 6.55458536 12.58580717 +Pt 8.43124576 6.56020755 12.5893935 +Pt -0.13024269 0.03846915 14.86746029 +Pt 2.6921157 0.05175481 14.97425411 +Pt 5.51472244 0.04719005 14.936851 +Pt 1.29719318 2.50734491 14.93069627 +Pt 4.09949852 2.50587868 14.93144387 +Pt 6.95301804 2.49062487 15.24012192 +Pt 2.69585592 4.96028171 14.944026 +Pt 5.52411713 4.96103836 14.9561351 +Pt 8.35820322 4.97355533 14.92886137 +O 7.90436626 3.37139496 17.88583123 +C 5.81410973 2.28873944 18.10957556 +C 7.11505619 2.36411266 17.33238836 +H 5.21659798 1.43526584 17.78802012 +H 5.22962745 3.2012157 17.97045616 +H 6.03856015 2.18820235 19.17923164 +H 7.65713931 1.37071927 17.3898547 +H 8.72754993 3.44753809 17.36816566 +O 1.49706496 0.46940415 18.03361119 +C 0.30600981 0.00721885 18.21508797 +H -0.14036575 0.22946914 19.17865943 +H -0.12823795 -0.70231665 17.51215411 +H 1.85422882 0.25654273 17.09420714 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 472, +label = "C=C(C)[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.78505e-13,'m^2/(molecule*s)'), n=1.61953, Ea=(85.2376,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01325, dn = +|- 0.00169533, dEa = +|- 0.0106771 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06646072 1.63731522 12.63067485 +Pt 2.75026181 1.69369487 12.55364417 +Pt 5.58645675 1.66738028 12.57463495 +Pt 1.30771875 4.1448067 12.64592221 +Pt 4.18385694 4.15077533 12.64748141 +Pt 7.00677288 4.13010593 12.61991642 +Pt 2.7772561 6.59243779 12.67078058 +Pt 5.57355293 6.55925177 12.63536181 +Pt 8.42629706 6.55708063 12.61220023 +Pt -0.13986063 0.04821231 15.15004941 +Pt 2.69958738 0.13261502 14.83100305 +Pt 5.49548411 0.07419472 14.93676504 +Pt 1.25614916 2.54337784 14.93010315 +Pt 4.07074474 2.50969297 14.89149005 +Pt 6.93025824 2.48123181 14.87492093 +Pt 2.62526177 4.96725007 14.95760123 +Pt 5.49498671 4.90986802 15.05980074 +Pt 8.27742556 4.99721613 15.17275966 +C 5.29534837 4.16055163 18.01924129 +C 7.43037682 5.2727743 17.10205587 +C 5.9776663 5.00821254 16.97843146 +H 5.70656842 3.14304879 17.94551484 +H 4.2162548 4.10244555 17.87390621 +H 5.5138096 4.53052508 19.0289123 +H 7.92798408 4.57685674 17.78534678 +H 7.687713 6.30544985 17.35545214 +N -0.35823863 0.46083335 18.09577559 +C 0.14376243 -0.09417482 17.09898736 +H 0.96395788 -1.00059065 17.21704866 +H -0.06411057 0.17710156 19.02984435 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 473, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46822e-17,'m^2/(molecule*s)'), n=2.12636, Ea=(186.445,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01746, dn = +|- 0.00222953, dEa = +|- 0.0140415 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04503206 1.69860703 12.63953858 +Pt 2.82768609 1.66785517 12.57003315 +Pt 5.67487027 1.6998687 12.67884542 +Pt 1.38482595 4.12703036 12.58302144 +Pt 4.22205947 4.11742982 12.57708798 +Pt 7.05689264 4.08642285 12.68268192 +Pt 2.80270653 6.5836196 12.57778104 +Pt 5.65377927 6.58364959 12.56354306 +Pt 8.47855175 6.56429641 12.60454407 +Pt -0.04467816 0.07572658 14.85561393 +Pt 2.77729156 0.11928267 14.93490655 +Pt 5.60478202 0.10618386 14.93438025 +Pt 1.4081013 2.54000292 14.8752404 +Pt 4.18062181 2.54274832 14.94272998 +Pt 7.03636026 2.59982523 15.36198571 +Pt 2.78246059 5.00219272 14.89914388 +Pt 5.57579764 5.04132127 14.86103094 +Pt 8.47624996 5.06072598 14.94348129 +O 5.87173926 3.8627096 17.79970266 +O 7.98976076 4.42728166 17.35759016 +C 7.06029938 3.64032754 17.16518126 +H 5.20443157 3.22639199 17.48003361 +C 7.5073759 1.74480206 17.60327137 +H 7.5962817 2.20840101 18.58447122 +H 8.47299228 1.34678404 17.3080011 +H 6.70202992 1.016754 17.60060726 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 474, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.68752e-06,'m^2/(molecule*s)'), n=-1.44881, Ea=(173.71,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01999, dn = +|- 0.00255067, dEa = +|- 0.016064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03532868 1.63538567 12.66550013 +Pt 2.82293184 1.64680853 12.57052068 +Pt 5.67021525 1.6618359 12.65764951 +Pt 1.4041848 4.10456337 12.57708977 +Pt 4.23102214 4.09874474 12.59123853 +Pt 7.06843038 4.06126255 12.64439059 +Pt 2.83628572 6.56446792 12.64730526 +Pt 5.62514088 6.55654278 12.62616698 +Pt 8.4835383 6.54704779 12.56458011 +Pt -0.01223413 -0.0146948 15.08018594 +Pt 2.83800138 0.02037311 14.88596474 +Pt 5.60167395 0.00650204 14.9165038 +Pt 1.39886852 2.49214817 14.8754494 +Pt 4.20007482 2.47386466 14.93026405 +Pt 7.03550198 2.47690028 15.2105265 +Pt 2.78791616 4.89662972 14.93330414 +Pt 5.6527678 4.89081154 14.90854127 +Pt 8.4712585 4.93838716 14.9236121 +O 7.95453382 3.30208986 17.89390413 +C 5.95359387 2.07372394 18.09934821 +C 7.19678924 2.3351228 17.27610694 +H 5.27370619 2.92857622 18.02245067 +H 6.23836308 1.94812801 19.15015496 +H 5.43637771 1.17928663 17.75221672 +H 7.83469184 1.28799857 17.2578773 +H 8.71360485 3.53600522 17.32519628 +C 1.02128772 -0.86247029 19.26031504 +C 0.53968691 -0.40156111 18.11554107 +C 0.10235739 0.02712006 16.99279742 +H 0.48414419 -1.60034815 19.84956905 +H 1.97922442 -0.52712554 19.64711198 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 475, +label = "CC(C)[Pt] + CC=[Pt] <=> CC(C)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.39542e-11,'m^2/(molecule*s)'), n=0.413116, Ea=(81.3225,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00882, dn = +|- 0.001131, dEa = +|- 0.00712302 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0495291 1.61173968 12.64863634 +Pt 2.80654568 1.60450554 12.56647758 +Pt 5.66363205 1.58553217 12.68429818 +Pt 1.39685338 4.05693683 12.58373096 +Pt 4.2300429 4.05866534 12.56742941 +Pt 7.0629264 4.01811543 12.63512474 +Pt 2.78997535 6.51822738 12.64079896 +Pt 5.64984928 6.51012623 12.5571021 +Pt 8.50952024 6.52132325 12.65467546 +Pt -0.00353191 -0.07845314 14.8893995 +Pt 2.77450381 -0.06080704 14.89530127 +Pt 5.63306984 -0.04054565 15.19058531 +Pt 1.3912016 2.39219458 14.90117481 +Pt 4.18715228 2.40310428 14.87089478 +Pt 7.04264685 2.42461275 15.22580329 +Pt 2.79613241 4.8279346 14.90648381 +Pt 5.61788792 4.86100946 14.87826158 +Pt 8.4524193 4.83597862 14.9158947 +C 8.23933105 2.10355981 18.02804709 +C 5.98989891 3.25626157 17.99190972 +C 6.93917748 2.31523384 17.26953513 +H 8.03021359 1.90482832 19.08800514 +H 8.84110219 3.01841168 17.96974349 +H 8.84028497 1.28779905 17.62436559 +H 5.91627529 2.97824028 19.05207649 +H 6.3857135 4.27696338 17.94156601 +H 4.98920409 3.26894278 17.55713224 +H 6.37083803 1.22833398 17.31809636 +C 4.63149818 -0.01783989 18.1075192 +C 5.78797619 -0.0374267 17.14604978 +H 4.96005133 0.25101112 19.11835657 +H 3.81889202 0.63793519 17.79287305 +H 4.23062479 -1.04018276 18.15270317 +H 6.67225406 -0.56151194 17.52473153 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 476, +label = "O=CC[Pt] + vacantX <=> [Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.37034e-14,'m^2/(molecule*s)'), n=1.69968, Ea=(25.1536,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05075, dn = +|- 0.00637751, dEa = +|- 0.0401654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation_Beta_vdW +reactants: +1 *5 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 X u0 p0 c0 {2,vdW} +7 *3 H u0 p0 c0 {8,S} +8 *5 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00667854 1.55319692 12.63513975 +Pt 2.82992625 1.58014276 12.57503032 +Pt 5.66446441 1.56589046 12.59903608 +Pt 1.40447762 4.02118107 12.56784861 +Pt 4.26775238 4.02224549 12.63340113 +Pt 7.04662289 4.02674912 12.64904813 +Pt 2.86865129 6.48604739 12.66381192 +Pt 5.65377037 6.47166241 12.61618531 +Pt 8.50613793 6.47007823 12.57368845 +Pt -0.03000433 -0.16055655 15.1110164 +Pt 2.85521165 -0.13110943 14.85906858 +Pt 5.62631066 -0.1511681 14.9286029 +Pt 1.4164689 2.31300746 14.92580722 +Pt 4.2395564 2.29026528 14.93532859 +Pt 7.05715114 2.3057755 14.95074767 +Pt 2.78159802 4.7070052 14.88614224 +Pt 5.66820079 4.75864578 15.09428009 +Pt 8.49087499 4.74272335 14.92529126 +O 3.36729382 6.16540914 17.96579074 +C 5.47569101 5.24007152 17.11844241 +C 4.30886511 6.14228448 17.2345823 +H 6.3890111 5.76614735 17.40598027 +H 5.31143403 4.34951114 17.72863032 +H 4.61461483 7.5174905 16.67357961 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 477, +label = "CCC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.05451e-08,'m^2/(molecule*s)'), n=-0.514027, Ea=(161.443,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06132, dn = +|- 0.0076675, dEa = +|- 0.0482897 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *4 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 *3 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,D} +14 *4 C u0 p0 c0 {15,D} {16,D} +15 C u0 p0 c0 {13,D} {14,D} +16 *5 X u0 p0 c0 {14,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03056021 1.65576618 12.62123448 +Pt 2.78829452 1.65043267 12.64136895 +Pt 5.62339246 1.65223916 12.58696145 +Pt 1.38455204 4.08880784 12.64762159 +Pt 4.21101784 4.11042848 12.5918609 +Pt 7.04452007 4.12090403 12.58830394 +Pt 2.82223153 6.57064062 12.64508947 +Pt 5.63003225 6.57420185 12.64409998 +Pt 8.44420235 6.57062183 12.61452066 +Pt -0.11844422 0.05633234 15.07373875 +Pt 2.83880359 0.00355057 15.09872327 +Pt 5.57990333 0.05460323 14.94658635 +Pt 1.31165199 2.54635301 15.05272776 +Pt 4.16745265 2.52433524 14.92741624 +Pt 6.94149442 2.53849638 14.89590451 +Pt 2.74692196 4.96522964 14.95373299 +Pt 5.56658731 4.95200187 14.93585927 +Pt 8.41103688 4.95933807 14.95355205 +C 6.51447803 1.43009732 18.86055406 +C 5.87714837 1.73194815 20.25687405 +C 7.39218196 2.53815565 18.46085171 +H 7.08541347 0.49822196 18.96386995 +H 5.71857495 1.26779819 18.13071993 +H 6.64895 1.86462103 21.01681505 +H 5.24470885 0.88653767 20.53586477 +H 5.26353786 2.63192755 20.2140667 +H 7.04171374 3.32770132 17.80472395 +H 8.30303791 2.73822878 19.01699681 +O 2.62264006 0.31795995 18.00405002 +C 0.86529701 1.15556546 16.49699431 +C 2.10803505 0.50781166 16.9303836 +H 0.19296014 1.55400948 17.30299268 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 478, +label = "CCC[Pt] + N=C=[Pt] <=> CCC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63562e-10,'m^2/(molecule*s)'), n=-0.285774, Ea=(167.794,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01983, dn = +|- 0.00253041, dEa = +|- 0.0159364 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 N u0 p1 c0 {13,D} {14,S} +13 *1 C u0 p0 c0 {12,D} {15,D} +14 H u0 p0 c0 {12,S} +15 *2 X u0 p0 c0 {13,D} +products: +1 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00730797 1.61707347 12.62642638 +Pt 2.8508113 1.60824929 12.60496298 +Pt 5.71202089 1.62112793 12.65303824 +Pt 1.44112421 4.05678168 12.60185118 +Pt 4.27070472 4.06271411 12.58258178 +Pt 7.10267063 4.03867954 12.65484177 +Pt 2.8707393 6.51618148 12.62402674 +Pt 5.68676582 6.51598303 12.61193444 +Pt 8.47347554 6.53772457 12.6513331 +Pt -0.00150903 -0.06281724 14.98516742 +Pt 3.00000375 -0.12104073 15.05086392 +Pt 5.72982898 -0.09226266 14.94034812 +Pt 1.4335957 2.41942866 14.97113942 +Pt 4.27900065 2.40403398 14.90682659 +Pt 7.07225104 2.429088 15.17541009 +Pt 2.88485094 4.82491918 14.94071212 +Pt 5.68751766 4.85273781 14.92137332 +Pt 8.58095985 4.84011136 14.94849682 +C 6.48193137 1.66194438 18.09588962 +C 6.96317661 1.72040441 19.55307608 +C 7.398045 2.35695425 17.1275675 +H 6.30644692 0.62722395 17.77719871 +H 5.50351667 2.16259849 18.00554024 +H 7.91588742 1.19935298 19.67679802 +H 6.23484258 1.2429886 20.21301505 +H 7.09163485 2.7533312 19.88588213 +H 7.91017447 3.24401819 17.51930429 +H 8.62813331 1.54794688 17.12345929 +N 2.0794242 0.35824982 16.9759757 +C 1.01688221 0.92287724 16.43346059 +H 2.59326302 0.85866116 17.70091372 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 479, +label = "[Pt]=CCC#[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.99324e-08,'m^2/(molecule*s)'), n=0.715222, Ea=(113.683,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03176, dn = +|- 0.00402855, dEa = +|- 0.0253717 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03594353 1.66510673 12.63158185 +Pt 2.78568685 1.61979173 12.54498495 +Pt 5.70070933 1.63073567 12.58705763 +Pt 1.45207328 4.13515273 12.61240018 +Pt 4.24927153 4.15705227 12.57184055 +Pt 7.07562297 4.11223058 12.65992593 +Pt 2.82456667 6.53685306 12.75726246 +Pt 5.68205144 6.52091229 12.74365066 +Pt 8.50449732 6.57730139 12.59901621 +Pt 0.03856096 0.08644929 14.9922586 +Pt 2.78849945 0.04403508 14.9858959 +Pt 5.79246059 0.01888058 15.02215442 +Pt 1.38767981 2.51745393 14.87372766 +Pt 4.21287324 2.57197744 14.65561585 +Pt 7.12670618 2.49711191 15.15452075 +Pt 2.86216194 4.99014767 15.35807939 +Pt 5.82947456 4.95851994 15.31922779 +Pt 8.60547406 4.97661715 14.87969203 +C 4.99334936 3.24993204 17.27153023 +C 6.37639428 3.47262243 16.78288861 +C 4.25031546 3.88975313 16.17218035 +H 4.75954869 3.47270497 18.31481466 +H 4.67116968 1.90780898 17.01172997 +H 7.14696483 3.72446046 17.51332307 +O 4.37997542 0.90787891 16.32153664 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 480, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18686e-07,'m^2/(molecule*s)'), n=0.425013, Ea=(120.863,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0652, dn = +|- 0.00813801, dEa = +|- 0.051253 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0594045 1.6088278 12.61473913 +Pt 2.81671278 1.62536718 12.67611503 +Pt 5.60885039 1.60638329 12.6319217 +Pt 1.36701859 4.05374293 12.588539 +Pt 4.19622979 4.05331803 12.6293427 +Pt 7.0238786 4.05433001 12.60847784 +Pt 2.78894593 6.5135696 12.58903881 +Pt 5.61199994 6.50059848 12.61316117 +Pt 8.4424698 6.51136245 12.58954094 +Pt -0.12713657 -0.07263674 14.95756741 +Pt 2.69462583 -0.10089246 14.94450846 +Pt 5.53601939 -0.12394318 14.93516509 +Pt 1.26046973 2.38405844 14.94385833 +Pt 4.07064172 2.35078551 15.09989435 +Pt 6.96784372 2.33202763 15.01989711 +Pt 2.66015646 4.8585421 14.93251979 +Pt 5.502108 4.86933715 15.01378048 +Pt 8.38269756 4.83917312 14.92182659 +C 4.34142364 2.51180721 17.43939404 +C 5.64754148 3.26354134 16.24932817 +H 4.14268558 3.45189338 17.94686995 +H 3.40108801 1.96229526 17.34082727 +H 5.05951201 1.87994169 17.95502076 +H 6.19891831 3.5903478 17.13467844 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 481, +label = "CCC[Pt] + O=CC=[Pt] <=> CCC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.15141e-10,'m^2/(molecule*s)'), n=0.49307, Ea=(124.931,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00863, dn = +|- 0.00110695, dEa = +|- 0.00697156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00713342 1.67346769 12.6420379 +Pt 2.85716046 1.65388486 12.57034294 +Pt 5.71217389 1.63153328 12.68853801 +Pt 1.44501922 4.11106346 12.5846639 +Pt 4.28199282 4.10546561 12.57046298 +Pt 7.10743797 4.07501036 12.64225219 +Pt 2.84608569 6.575781 12.63150543 +Pt 5.69411082 6.55274717 12.56381433 +Pt 8.55121585 6.57375485 12.64298033 +Pt 0.09589671 0.0405737 14.88931565 +Pt 2.857602 0.05150272 14.89755069 +Pt 5.7033501 0.05415346 15.14604804 +Pt 1.48653996 2.50359998 14.9097295 +Pt 4.2833924 2.52564434 14.8851463 +Pt 7.14189144 2.50910827 15.19168816 +Pt 2.90958674 4.93629869 14.89090092 +Pt 5.72446987 4.96587751 14.92532717 +Pt 8.54329647 4.93299686 14.91410206 +C 8.19358899 2.49666422 18.13351999 +C 7.81015164 2.247815 19.60414559 +C 6.98305484 2.4370018 17.22164104 +H 8.63767496 3.4968761 18.03055451 +H 8.96579146 1.78656578 17.82097507 +H 7.03321646 2.94072681 19.93812935 +H 8.68171544 2.37405575 20.25016141 +H 7.43525068 1.23002521 19.74666582 +H 6.17027553 3.09459388 17.54822242 +H 6.49252191 1.36365057 17.35227487 +O 4.02810044 1.05050526 18.32719809 +C 4.67923778 0.07728232 18.00029303 +C 5.85416927 0.0097507 17.08397387 +H 4.43717335 -0.94066218 18.39458958 +H 6.6949897 -0.56576073 17.49159865 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 482, +label = "O=CC[Pt] + CC(=O)[Pt] <=> CC(=O)CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46702e-16,'m^2/(molecule*s)'), n=1.24121, Ea=(152.42,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04124, dn = +|- 0.00520665, dEa = +|- 0.0327914 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.11950159 1.75731341 12.59003695 +Pt 2.73627118 1.75709376 12.64625925 +Pt 5.55076478 1.73859392 12.59296402 +Pt 1.30277219 4.18513588 12.58294718 +Pt 4.15504616 4.20084325 12.68941371 +Pt 6.94087719 4.17345799 12.68888827 +Pt 2.72961762 6.62621698 12.57224566 +Pt 5.55371272 6.62213337 12.61126148 +Pt 8.37071164 6.62083792 12.57330574 +Pt -0.29760709 0.30277143 14.87584635 +Pt 2.6153838 0.27827219 14.92516076 +Pt 5.41696527 0.1633802 14.84568147 +Pt 1.14028207 2.70725481 14.95762026 +Pt 4.00731931 2.70653243 15.01286774 +Pt 6.78261618 2.77092589 15.0329126 +Pt 2.5572178 5.12292077 14.94306338 +Pt 5.36953824 5.30486792 15.24258487 +Pt 8.26084869 5.13295937 14.94643155 +O 5.42823662 2.32128025 16.88076332 +C 6.46295859 3.58066881 18.62636259 +C 5.41488037 2.9509791 18.05820082 +H 6.3653931 4.00009448 19.62213799 +H 7.41500471 3.67373963 18.1166615 +H 4.45139244 2.89499602 18.57324455 +O 6.44521934 6.83432692 17.35607529 +C 4.27748368 6.14372639 18.03675637 +C 5.45722048 6.17104622 17.07585036 +H 3.61308694 5.29936731 17.87870671 +H 4.66584788 6.16441042 19.0572589 +H 3.71902772 7.07148261 17.86153215 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 483, +label = "CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24841e-07,'m^2/(molecule*s)'), n=0.261393, Ea=(143.473,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01541, dn = +|- 0.00197029, dEa = +|- 0.0124089 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.10185698 1.72156554 12.65197463 +Pt 2.95517156 1.69732519 12.61858684 +Pt 5.78434039 1.71175186 12.60432322 +Pt 1.52359134 4.16498153 12.58699415 +Pt 4.36627757 4.15695625 12.60665037 +Pt 7.19373662 4.16177489 12.64362949 +Pt 2.97705328 6.63546594 12.62593021 +Pt 5.78168 6.58977058 12.66767827 +Pt 8.57917051 6.63982817 12.6593529 +Pt 0.22660426 0.20408612 15.07296405 +Pt 3.01498236 0.08665387 15.14411722 +Pt 5.91130451 0.14629213 14.92430231 +Pt 1.61075135 2.68105704 14.92164864 +Pt 4.43870104 2.55193952 14.95893625 +Pt 7.29462155 2.64297441 15.09288422 +Pt 3.07650167 5.0781956 14.91278313 +Pt 5.91020079 5.01004987 15.0917402 +Pt 8.78477269 5.10182485 14.95006586 +C 5.07687103 2.92522501 16.93191902 +C 6.31451665 3.65697901 16.59418506 +H 4.30959966 3.52837007 17.42448572 +H 5.23314844 1.96821085 17.43603898 +H 2.37306159 1.8273399 16.86148378 +H 6.9756156 4.03292585 17.38128514 +O 1.28125878 0.51731364 17.78820038 +C 1.81504723 0.91116674 16.59483561 +H 0.55328538 -0.11910568 17.66266489 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 484, +label = "C=C(C)[Pt] + CC#[Pt] <=> C=C=[Pt] + CC(C)=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70763e-14,'m^2/(molecule*s)'), n=1.57211, Ea=(136.199,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02481, dn = +|- 0.00315701, dEa = +|- 0.0198828 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,T} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *3 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07466451 1.61376671 12.6577148 +Pt 2.74428301 1.65580499 12.61040216 +Pt 5.57057046 1.6771778 12.56833152 +Pt 1.39459444 4.11566894 12.64728207 +Pt 4.18744117 4.13926571 12.70088755 +Pt 6.99371137 4.10982081 12.57137974 +Pt 2.75929915 6.5527398 12.64929632 +Pt 5.55984598 6.56402371 12.65737655 +Pt 8.38558919 6.56927386 12.56430499 +Pt -0.28574627 0.01636618 15.21981824 +Pt 2.59168892 0.05114674 14.99425562 +Pt 5.39016718 0.09153939 14.83381417 +Pt 1.20988612 2.49674847 14.96988708 +Pt 4.00064158 2.48766473 14.95487539 +Pt 6.90148624 2.46430952 14.88642762 +Pt 2.61048968 4.99568771 15.21196252 +Pt 5.49814874 4.86486817 15.07008733 +Pt 8.34607488 4.93641119 14.84116592 +C 4.26783517 5.51038243 17.72032533 +C 6.55880769 4.57183817 17.97097507 +C 5.59594803 5.0609779 17.1610936 +H 3.75831851 4.60492158 18.09701851 +H 6.22214359 6.00055997 16.26806271 +H 4.44401974 6.1493109 18.60014189 +H 6.36238293 4.46223871 19.03626057 +H 7.53759661 4.27814813 17.62347221 +C 10.66069946 6.80524555 17.66116929 +C 11.75858454 6.19773086 16.79612954 +H 9.87194722 7.31836623 17.09910639 +H 10.17678527 6.01390197 18.25011177 +H 11.0921546 7.53856681 18.35567869 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 485, +label = "[Pt]CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.16665e-11,'m^2/(molecule*s)'), n=0.674672, Ea=(102.808,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03428, dn = +|- 0.00434307, dEa = +|- 0.0273525 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02626291 1.63065408 12.61680264 +Pt 2.84985373 1.6323532 12.63207075 +Pt 5.65409158 1.60719959 12.63900816 +Pt 1.4009816 4.05179611 12.58229695 +Pt 4.262561 4.03737753 12.6598082 +Pt 7.04982662 4.04616061 12.67306926 +Pt 2.82616709 6.50029471 12.57408313 +Pt 5.65910186 6.49336299 12.57700238 +Pt 8.4853296 6.50246894 12.57978494 +Pt -0.00126407 -0.01446664 14.86828372 +Pt 2.81607727 -0.02036803 14.88241395 +Pt 5.65011862 -0.16058635 14.87063633 +Pt 1.41177862 2.40017833 14.95578366 +Pt 4.27306374 2.43051049 15.16424793 +Pt 7.05798118 2.42064702 15.11212451 +Pt 2.81050565 4.80897944 14.88829536 +Pt 5.63737941 4.98980612 15.10372686 +Pt 8.48252077 4.81478047 14.9325723 +C 5.77475702 3.58749689 17.6759669 +C 5.48228609 5.00912068 17.19080301 +C 5.70258437 2.54838873 16.5877739 +H 6.78269095 3.53782027 18.11041554 +H 5.06979857 3.29852915 18.46968397 +H 6.20057838 5.73717626 17.56578171 +H 4.46361448 5.32614037 17.42078248 +H 5.71717572 1.28111572 17.1044964 +O 4.34401655 0.63544225 19.01357099 +O 5.76058337 0.0848403 17.38346478 +O 4.49094644 -1.53650331 18.32444738 +C 4.85190252 -0.37411746 18.23056847 +H 3.69461228 0.22428893 19.60574645 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 486, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93084e-15,'m^2/(molecule*s)'), n=1.15882, Ea=(214.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02323, dn = +|- 0.00295817, dEa = +|- 0.0186305 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03294244 1.6878067 12.56284625 +Pt 2.79207228 1.65186998 12.63215596 +Pt 5.6119923 1.68468489 12.57521251 +Pt 1.39169559 4.12033518 12.56582939 +Pt 4.23707628 4.15690548 12.67769154 +Pt 7.0061822 4.15209293 12.63493555 +Pt 2.78278049 6.57266901 12.5673723 +Pt 5.61491866 6.54484646 12.67395223 +Pt 8.43651469 6.58377779 12.58578151 +Pt -0.13225718 0.138925 14.84990655 +Pt 2.76533119 0.16794492 14.96622607 +Pt 5.56986074 0.10701038 14.88887106 +Pt 1.30647025 2.58383059 14.9353317 +Pt 4.15583016 2.58000001 14.93943361 +Pt 6.97822798 2.53805977 14.86342709 +Pt 2.71977187 5.00610611 14.92737552 +Pt 5.55860615 5.0643814 15.40581402 +Pt 8.44248346 4.99137348 14.86247348 +O 5.43485323 3.25950027 19.71241773 +C 5.23949429 3.40403007 18.29126797 +C 6.26690795 4.37060384 17.71119712 +H 4.21583139 3.75740265 18.18638088 +H 5.30397917 2.43398836 17.78263917 +H 6.670685 5.01340908 18.49488969 +H 7.11613618 3.89212216 17.22376847 +H 6.24179055 2.7493645 19.86676766 +O 6.56089362 7.06157993 17.14308032 +C 4.42164377 6.46581282 18.01122015 +C 5.62929515 6.20796171 17.12499081 +H 3.59812368 5.78435758 17.81405226 +H 4.72789762 6.3812963 19.0595817 +H 4.09120444 7.49324698 17.83269619 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 487, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> [Pt]CCC#[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.16852e-07,'m^2/(molecule*s)'), n=0.298018, Ea=(62.1496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03974, dn = +|- 0.00502129, dEa = +|- 0.0316239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04391409 1.67070958 12.65497402 +Pt 2.81270557 1.6520989 12.57041918 +Pt 5.68533289 1.60909541 12.66797808 +Pt 1.45235188 4.11355443 12.62866839 +Pt 4.24309771 4.11786381 12.57229383 +Pt 7.09040577 4.0696051 12.63907337 +Pt 2.80250121 6.54403504 12.72076184 +Pt 5.64498873 6.57108667 12.57437564 +Pt 8.51587378 6.57246447 12.62846366 +Pt 0.01804545 0.0814121 14.94209303 +Pt 2.8191962 0.04708189 14.8938592 +Pt 5.70148684 -0.03026883 15.23599192 +Pt 1.3919711 2.47042283 14.93585709 +Pt 4.23723967 2.4238715 14.86166671 +Pt 7.07837029 2.56214579 15.23122504 +Pt 2.88938174 4.86831491 15.21916109 +Pt 5.71815073 5.01718341 14.92145366 +Pt 8.56391389 4.94365638 14.87549615 +C 5.1143225 3.65289439 17.41340434 +C 6.53480253 3.12894655 17.05824851 +C 4.46397473 3.97987278 16.09151982 +H 4.52399007 2.90439478 17.96195987 +H 5.18377452 4.54595604 18.04883443 +H 7.32305108 3.62642904 17.63268009 +O 6.12499383 0.65249346 18.02157592 +C 5.6735022 -0.17239595 17.14949138 +H 5.25600497 -1.0689918 17.6212137 +H 6.44841723 1.58640032 17.55752535 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 488, +label = "CC(C)[Pt] + O=CC=[Pt] <=> CC(C)=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85955e-10,'m^2/(molecule*s)'), n=0.542871, Ea=(119.691,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01713, dn = +|- 0.00218851, dEa = +|- 0.0137832 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01562561 1.65362579 12.71271029 +Pt 2.86573081 1.66497241 12.56908263 +Pt 5.7219072 1.68280946 12.63570332 +Pt 1.44877115 4.11941101 12.57101494 +Pt 4.28166633 4.1256004 12.58106433 +Pt 7.11685597 4.08536766 12.65062925 +Pt 2.88351432 6.58849348 12.6326529 +Pt 5.6620048 6.59015633 12.64725388 +Pt 8.52783643 6.56670108 12.56058137 +Pt 0.08608319 0.08905843 15.16832805 +Pt 2.93362388 0.06939786 14.88592027 +Pt 5.69895442 0.05402967 14.89336049 +Pt 1.50206804 2.55081009 14.89129541 +Pt 4.29449567 2.52686993 14.89334387 +Pt 7.10163603 2.52964019 15.24574576 +Pt 2.89342233 4.96307987 14.90422282 +Pt 5.74563492 4.95613607 14.91656832 +Pt 8.56987872 4.98015038 14.90644396 +C 7.84961452 3.49521254 18.05776041 +C 5.82396006 1.97963091 17.99466779 +C 7.12431609 2.38382791 17.31705137 +H 7.95193493 3.22614566 19.11788782 +H 7.25751369 4.41585102 18.00075406 +H 8.84289376 3.69594568 17.65910636 +H 5.39124024 1.0637245 17.58791252 +H 6.00047879 1.83343459 19.06849027 +H 5.07527745 2.77374785 17.88723205 +H 7.83370187 1.43063097 17.36676802 +O 1.89243294 1.22120061 18.21118854 +C 1.22035324 0.22992582 17.98994058 +C 0.02608121 0.08606494 17.11195448 +H 1.4594734 -0.74614338 18.48071722 +H -0.76879247 -0.51391632 17.57170475 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 489, +label = "OC[Pt] + C=C=[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2699e-14,'m^2/(molecule*s)'), n=1.66166, Ea=(123.073,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01563, dn = +|- 0.00199792, dEa = +|- 0.0125829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00909049 1.6353751 12.61522606 +Pt 2.83382581 1.6366608 12.61791365 +Pt 5.66760303 1.62741727 12.58722924 +Pt 1.42421348 4.04282149 12.63632238 +Pt 4.27989124 4.09454983 12.66464781 +Pt 7.06135404 4.09476935 12.65637459 +Pt 2.85011331 6.54079914 12.62992736 +Pt 5.66703244 6.52445049 12.62029443 +Pt 8.48477131 6.54123118 12.62710397 +Pt -0.02749737 -0.03593601 14.9986949 +Pt 2.87292499 -0.03154255 14.99345312 +Pt 5.67157979 -0.00862728 14.94444194 +Pt 1.41662489 2.53232228 15.10147049 +Pt 4.26282638 2.41922681 14.93144504 +Pt 7.07061105 2.42478949 14.92061448 +Pt 2.81730712 4.89781261 14.95107258 +Pt 5.66188961 4.84686855 15.16182182 +Pt 8.5226141 4.9051164 14.95157944 +O 6.72150314 4.85836515 17.919848 +C 5.68440781 5.23499388 17.1389485 +H 4.74395513 5.12610684 17.68862289 +H 5.68735007 6.60158424 17.04600858 +H 7.538793 4.826313 17.37691335 +C 1.41853112 1.65068343 17.05615501 +C 1.42134619 0.38475387 16.33891664 +H 0.50682568 1.90726711 17.59673007 +H 2.33070677 1.91590412 17.5908853 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 490, +label = "CC(C)[Pt] + NN=[Pt] <=> CC(C)=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32838e-12,'m^2/(molecule*s)'), n=1.55424, Ea=(128.103,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01806, dn = +|- 0.00230543, dEa = +|- 0.0145195 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 N u0 p1 c0 {13,S} {14,S} {15,S} +13 *1 N u0 p1 c0 {12,S} {16,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *2 X u0 p0 c0 {13,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *3 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05625927 1.61963096 12.68275148 +Pt 2.80435633 1.62878307 12.56493102 +Pt 5.65549414 1.64203492 12.64640895 +Pt 1.38975827 4.0866797 12.56893204 +Pt 4.22091396 4.08616251 12.58323098 +Pt 7.05475539 4.0394671 12.64345927 +Pt 2.83043842 6.55158532 12.65280952 +Pt 5.61512029 6.54506618 12.63278716 +Pt 8.46739755 6.52732029 12.55774574 +Pt -0.055631 0.00013871 15.11832632 +Pt 2.79400856 0.00492555 14.90163868 +Pt 5.561523 -0.02379937 14.89103572 +Pt 1.37699169 2.46534563 14.87576181 +Pt 4.162651 2.45088987 14.89980108 +Pt 7.00903597 2.46647847 15.22960638 +Pt 2.75771287 4.88240679 14.90944269 +Pt 5.60653116 4.88158689 14.90284902 +Pt 8.43224205 4.92435033 14.90102835 +C 7.93302232 3.24114943 18.00755426 +C 5.79255315 1.88254305 17.96770657 +C 7.02141127 2.34408786 17.21113629 +H 8.06809779 2.85049896 19.02626655 +H 7.46171608 4.23055309 18.10856141 +H 8.90898463 3.38969945 17.54311264 +H 5.38309973 0.94977693 17.5720361 +H 6.01664868 1.75346082 19.03420136 +H 5.00555166 2.64479551 17.87818371 +H 7.72359407 0.99556852 17.33990455 +N 1.01777626 0.09633916 17.83719593 +N -0.14685047 0.071048 17.14318158 +H 0.97378412 0.53123465 18.75305263 +H 1.88083744 0.25093544 17.30915184 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 491, +label = "CC#[Pt] + C[Pt] <=> C=[Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.83565e-14,'m^2/(molecule*s)'), n=1.68305, Ea=(274.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01729, dn = +|- 0.00220876, dEa = +|- 0.0139107 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {2,D} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02773715 1.58316289 12.64025648 +Pt 2.85408335 1.62432675 12.58119951 +Pt 5.68283353 1.61620097 12.58927185 +Pt 1.43831151 4.06522273 12.55995332 +Pt 4.30310768 4.08335954 12.66198178 +Pt 7.07435505 4.08862727 12.64395616 +Pt 2.87084922 6.52760699 12.63028093 +Pt 5.6708089 6.50908853 12.6799704 +Pt 8.5154855 6.52658142 12.57510817 +Pt 0.02026346 0.03040651 15.10940659 +Pt 2.8973346 -0.00040699 14.91179717 +Pt 5.68137035 -0.03331837 14.92431216 +Pt 1.47776015 2.45028764 14.93555621 +Pt 4.27327803 2.38311888 14.93822321 +Pt 7.13193817 2.41057849 14.8962537 +Pt 2.82335311 4.85818482 14.90484349 +Pt 5.69465393 4.83974003 15.13459349 +Pt 8.57678918 4.87370543 14.89663213 +C 6.5067295 4.69917448 18.15967585 +C 5.77622136 5.10723763 16.94605055 +H 7.02178276 5.56186172 18.60123923 +H 5.79362339 4.32373419 18.90629038 +H 7.23676527 3.92076402 17.92046384 +C 0.07075314 -0.10184865 17.07640927 +H -0.85369394 -0.36890827 17.5951116 +H 0.71205431 0.59890846 17.61647937 +H 0.73595108 -1.24032034 17.23645474 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 492, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.23534e-13,'m^2/(molecule*s)'), n=1.664, Ea=(99.7174,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01764, dn = +|- 0.00225303, dEa = +|- 0.0141895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0722324 1.6275297 12.65182752 +Pt 2.82250762 1.63832042 12.66078558 +Pt 5.61902817 1.64942208 12.69298159 +Pt 1.37472398 4.06481796 12.58354597 +Pt 4.20445184 4.06562545 12.6010995 +Pt 7.04148538 4.05619193 12.60927328 +Pt 2.79387883 6.5341815 12.57670563 +Pt 5.62870004 6.54384684 12.56623314 +Pt 8.45692581 6.52697939 12.57877788 +Pt -0.06023079 -0.10657546 14.94481943 +Pt 2.74188321 -0.10719201 14.93810906 +Pt 5.58585429 -0.08396529 14.9077185 +Pt 1.32939994 2.37588072 14.9240199 +Pt 4.10109752 2.3655206 15.07336107 +Pt 7.07294687 2.36516894 15.12041493 +Pt 2.73690796 4.86431755 14.89394105 +Pt 5.59847417 4.86308671 14.85864328 +Pt 8.4298472 4.85611203 14.91588232 +N 4.34720018 2.61388555 17.12868341 +C 3.62107129 1.78658958 18.11141725 +H 3.92420345 2.07492213 19.12320515 +H 2.54101301 1.93067713 18.00972448 +H 3.85128952 0.73416815 17.94568848 +H 4.18714267 3.6022932 17.33826014 +C 6.98350165 2.41849581 17.11642375 +H 7.404232 3.30909384 17.59148499 +H 7.27083903 1.49424172 17.6269292 +H 5.63326537 2.49644926 17.21743304 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 493, +label = "O=CC[Pt] + N=C=[Pt] <=> [Pt]C=N + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26742e-12,'m^2/(molecule*s)'), n=1.35769, Ea=(96.1343,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01311, dn = +|- 0.00167749, dEa = +|- 0.0105648 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00205983 1.58679128 12.61269752 +Pt 2.8284155 1.61091105 12.57267122 +Pt 5.65658672 1.6099293 12.58374732 +Pt 1.41041174 4.07371486 12.5609731 +Pt 4.26212661 4.07650941 12.64035833 +Pt 7.05053834 4.09181779 12.61654009 +Pt 2.85274044 6.53306586 12.65368442 +Pt 5.63375949 6.50282431 12.68600743 +Pt 8.49416605 6.52330003 12.5788554 +Pt -0.01169189 0.00787748 15.15087694 +Pt 2.84360246 -0.03963914 14.89999116 +Pt 5.6304894 -0.04249984 14.93964248 +Pt 1.42485688 2.44052883 14.88697646 +Pt 4.22515474 2.3857725 14.91023317 +Pt 7.06865124 2.41870441 14.86427747 +Pt 2.79509085 4.85372359 14.89729143 +Pt 5.65197572 4.82803248 15.13866612 +Pt 8.50400831 4.86382501 14.90912285 +O 3.57360736 4.42718738 18.35533725 +C 5.79441265 4.69014609 17.25320758 +C 4.48716608 4.94256009 17.81757376 +H 6.50206067 5.46821913 17.54182986 +H 6.11756543 3.6929781 17.56757966 +H 4.27332613 6.32595636 17.52928368 +N 0.11513776 0.94480578 18.04073302 +C 0.0447938 0.13955257 17.10339996 +H 0.16059135 1.94248304 17.83048394 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 494, +label = "[Pt]=CCC#[Pt] + CC=[Pt] <=> CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46443e-07,'m^2/(molecule*s)'), n=0.556953, Ea=(133.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01525, dn = +|- 0.00195035, dEa = +|- 0.0122833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02310125 1.67947742 12.64660368 +Pt 2.8544589 1.64978268 12.53155145 +Pt 5.76879057 1.64045971 12.6117484 +Pt 1.50307036 4.14561287 12.60880702 +Pt 4.29136782 4.17647961 12.59366097 +Pt 7.13987194 4.14063102 12.64492865 +Pt 2.8422529 6.57136821 12.83201451 +Pt 5.68987948 6.53853592 12.66484558 +Pt 8.5777057 6.59419924 12.60530899 +Pt 0.14449581 0.14014155 14.98961426 +Pt 2.9510187 0.08012054 14.86979962 +Pt 5.81333652 0.17656463 15.36405074 +Pt 1.53883935 2.53994816 14.89071094 +Pt 4.30285622 2.46871068 14.70808177 +Pt 7.28764502 2.59779235 15.09423461 +Pt 3.01732832 4.99369566 15.35480197 +Pt 5.91320276 5.03344148 15.21318973 +Pt 8.77361253 5.07591233 14.8928384 +C 5.28610992 3.37031662 17.24808721 +C 6.63102466 3.68339695 16.682328 +C 4.42600902 3.82682591 16.1198699 +H 5.06218165 3.72852021 18.25943971 +H 5.24080193 2.07458543 17.32877246 +H 7.40124629 4.02773718 17.37362065 +C 4.59718291 -0.00393539 18.18569407 +C 5.59965377 0.65846995 17.27713126 +H 3.57897553 0.02887891 17.79346573 +H 4.87410674 -1.06160736 18.29637023 +H 4.61532626 0.45055277 19.18393057 +H 6.57169021 0.84840533 17.74672953 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 495, +label = "C=C(C)[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.8212e-20,'m^2/(molecule*s)'), n=2.45559, Ea=(132.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02556, dn = +|- 0.0032511, dEa = +|- 0.0204754 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01824393 1.55910318 12.63683538 +Pt 2.83624646 1.60527647 12.5686702 +Pt 5.6728568 1.59347298 12.57321553 +Pt 1.42029492 4.03963486 12.56400213 +Pt 4.30223262 4.06372134 12.68078268 +Pt 7.04802007 4.06626335 12.65311896 +Pt 2.86222737 6.50017713 12.61524589 +Pt 5.64821573 6.47946323 12.68428621 +Pt 8.49589626 6.49781869 12.56491077 +Pt -0.00331009 -0.03748786 15.12837865 +Pt 2.86024219 -0.05099392 14.86041054 +Pt 5.66265076 -0.09364889 14.88241166 +Pt 1.45479885 2.38592245 14.94445726 +Pt 4.25104543 2.32075031 14.90291268 +Pt 7.10128787 2.34791121 14.88466857 +Pt 2.80904789 4.80549293 14.87995617 +Pt 5.67187595 4.77129346 15.28992153 +Pt 8.55417604 4.80357531 14.87627243 +C 4.48155605 3.91430003 18.12325988 +C 6.66279796 5.10570097 17.25845841 +C 5.28311576 4.82712282 17.25982788 +H 4.93774223 2.91607026 18.06815549 +H 3.4467052 3.82995452 17.7929881 +H 4.51713639 4.25174838 19.16414053 +H 7.35637569 4.32354875 17.56614996 +H 7.03707351 6.12133293 17.34560326 +C -0.07003359 -0.13413871 17.12739661 +H -1.06719518 -0.17099093 17.57388793 +H 0.613013 0.53882881 17.65297899 +H 0.37088609 -1.23827113 17.35538564 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 496, +label = "CC(C)[Pt] + [Pt]NN=O <=> CC(C)=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.74653e-17,'m^2/(molecule*s)'), n=1.64465, Ea=(93.1976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02127, dn = +|- 0.00271161, dEa = +|- 0.0170777 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.1117758 1.63432892 12.7127882 +Pt 2.75582126 1.66421731 12.56355189 +Pt 5.61347062 1.68940042 12.65806105 +Pt 1.34118199 4.10660015 12.56526129 +Pt 4.17840466 4.11996151 12.5668709 +Pt 7.02043726 4.06815518 12.66241319 +Pt 2.77291918 6.58914805 12.63626092 +Pt 5.58244993 6.5841472 12.5946809 +Pt 8.43369026 6.56562938 12.56553988 +Pt -0.16560941 0.09310235 15.09666224 +Pt 2.69666984 0.09525085 14.88671245 +Pt 5.47231386 0.09947192 14.91524498 +Pt 1.26679514 2.55501702 14.88818874 +Pt 4.06753177 2.54149592 14.89148902 +Pt 6.88957559 2.65077768 15.33453424 +Pt 2.65204879 4.96814082 14.87689848 +Pt 5.50191008 4.99275369 14.85769101 +Pt 8.34940804 5.02884736 14.92390354 +C 8.13273425 3.16789696 18.06313279 +C 5.6144427 3.12283904 18.09129904 +C 6.86981603 2.70960098 17.3569779 +H 8.04876893 2.96055956 19.13937748 +H 8.26809841 4.25464564 17.95628622 +H 9.03891019 2.68551643 17.68963443 +H 5.70057994 2.82568955 19.1468847 +H 5.5032008 4.21617553 18.08285718 +H 4.70174298 2.68465736 17.68481854 +H 6.91553595 1.30296772 17.43024975 +O 9.38795094 -0.57894921 17.74557276 +N 7.27853289 0.14735645 17.78097096 +N 8.39251569 -0.14156193 17.12840848 +H 7.46667444 0.05316939 18.785158 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 497, +label = "C=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.24797e-14,'m^2/(molecule*s)'), n=1.72241, Ea=(247.328,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0226, dn = +|- 0.00287877, dEa = +|- 0.0181304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01061686 1.63999467 12.70760825 +Pt 2.85941468 1.63481662 12.59328326 +Pt 5.71806968 1.6673844 12.64888057 +Pt 1.42734176 4.1454423 12.59638436 +Pt 4.23803573 4.10347288 12.56339098 +Pt 7.13420279 4.08245762 12.58092038 +Pt 2.88997881 6.58781122 12.66374509 +Pt 5.68868627 6.57907354 12.63502239 +Pt 8.52468914 6.58327453 12.66983013 +Pt 0.1363619 0.01456242 15.2511233 +Pt 2.88779006 0.11306976 15.1020537 +Pt 5.76873824 0.08055761 14.98050794 +Pt 1.50888212 2.56679413 14.88175104 +Pt 4.28511435 2.47829747 14.92071364 +Pt 7.17754756 2.48532723 15.20669119 +Pt 2.87883337 4.97093312 14.95335144 +Pt 5.67355078 4.83953258 14.79291808 +Pt 8.58124861 5.00530709 15.06579191 +C 6.7666399 4.79827585 17.45582554 +C 6.83973074 4.46771081 18.74458446 +C 7.06128823 4.29971477 16.19066052 +H 6.2090361 6.07698607 17.17509053 +H 7.25641412 3.51278817 19.05726509 +H 6.49116701 5.13543568 19.52422171 +O 5.83396437 8.09614347 17.74314576 +C 5.85657064 7.2670008 16.68748173 +H 5.61117901 9.01044416 17.46060113 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 498, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.89325e-11,'m^2/(molecule*s)'), n=0.558571, Ea=(47.5705,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03634, dn = +|- 0.0045988, dEa = +|- 0.0289631 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02625192 1.59866446 12.62859232 +Pt 2.87081534 1.59036616 12.56567425 +Pt 5.7168828 1.59856497 12.62196101 +Pt 1.45886931 4.07246409 12.6214658 +Pt 4.30445036 4.03593772 12.64334407 +Pt 7.10747661 4.0356864 12.6041625 +Pt 2.89147634 6.49452457 12.57441374 +Pt 5.71930174 6.48575109 12.65453398 +Pt 8.53211138 6.49500394 12.64525044 +Pt 0.07131948 -0.10624248 14.96019004 +Pt 2.90896913 -0.12319215 14.96634389 +Pt 5.81567011 -0.11749676 14.89749997 +Pt 1.53506967 2.31419588 14.90257823 +Pt 4.32550437 2.29648799 14.97073185 +Pt 7.17867821 2.3396223 15.11727518 +Pt 2.96826611 4.81568056 14.96358442 +Pt 5.76065045 4.78224804 15.08014979 +Pt 8.66518157 4.75315997 14.98062378 +C 6.73887055 3.81546082 17.83238413 +C 7.06103446 3.93965694 16.35952492 +H 6.72139945 4.80755727 18.29610652 +H 5.77015321 3.33368935 17.94523121 +H 7.49849014 3.20015775 18.32203789 +H 8.23859417 4.55119546 16.59489219 +O 7.80131595 7.70255326 19.12089384 +O 7.11644 7.21513529 17.10738609 +O 8.53291581 8.99705683 17.4101504 +C 7.84106204 8.02305499 17.79410034 +H 8.35581918 8.34488352 19.58762882 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 499, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.84635e-14,'m^2/(molecule*s)'), n=1.65683, Ea=(185.209,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01452, dn = +|- 0.00185697, dEa = +|- 0.0116952 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00135215 1.57719564 12.58815654 +Pt 2.80678954 1.5827968 12.58129335 +Pt 5.65362405 1.5973023 12.57083864 +Pt 1.39401399 4.08960066 12.56132144 +Pt 4.25510731 4.07742468 12.62444029 +Pt 7.04536367 4.08134442 12.64660692 +Pt 2.85949139 6.53174224 12.65932308 +Pt 5.64434475 6.47938801 12.70940696 +Pt 8.44400873 6.52560403 12.65906271 +Pt -0.04067113 0.00460055 15.1469518 +Pt 2.87267294 -0.04519191 15.09546942 +Pt 5.6346456 -0.06381878 14.93492927 +Pt 1.39193639 2.46779871 14.85842869 +Pt 4.20803175 2.38135482 14.847539 +Pt 7.07390635 2.38073407 14.85802298 +Pt 2.78239225 4.84696236 14.90540739 +Pt 5.62663191 4.72241669 15.24370602 +Pt 8.48984362 4.84088896 14.96060906 +N 4.93207558 5.01678946 18.04053166 +C 5.46715332 4.25049206 17.15388511 +H 4.90602079 4.71004733 19.01104073 +H 4.77920567 6.21561913 17.63265903 +H 5.83199204 3.26856761 17.46605294 +C 7.14158161 8.08757286 18.09005216 +C 6.460369 7.70634986 16.98502532 +C 5.1375946 7.26932661 16.81515022 +H 8.19457053 8.3362429 18.0606145 +H 6.62323369 8.17923446 19.04112399 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 500, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.53139e-11,'m^2/(molecule*s)'), n=0.734468, Ea=(95.1585,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02683, dn = +|- 0.0034108, dEa = +|- 0.0214812 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0585816 1.6546615 12.6528215 +Pt 2.88272093 1.68349235 12.58163063 +Pt 5.72428994 1.69194948 12.58337455 +Pt 1.45425376 4.12395798 12.56934646 +Pt 4.31827719 4.14389088 12.60642729 +Pt 7.1047287 4.1701232 12.65721468 +Pt 2.8942762 6.59256794 12.59385021 +Pt 5.70111688 6.57719402 12.70158268 +Pt 8.54333574 6.58610775 12.57531097 +Pt 0.12198723 0.19509035 15.03659356 +Pt 2.98983149 0.12429251 14.91355706 +Pt 5.77370597 0.12242019 14.89325871 +Pt 1.57805974 2.60300244 14.94813768 +Pt 4.3720038 2.55288832 14.9126304 +Pt 7.21331091 2.59105882 14.91924926 +Pt 2.95259379 5.00223921 14.85741057 +Pt 5.8570354 4.97146758 15.18598704 +Pt 8.66769721 5.03203338 14.93767194 +C 6.8049788 5.04259506 18.12516349 +C 5.62116793 4.97341016 17.19382684 +H 6.45144032 5.10147805 19.16386591 +H 7.45105105 5.90113684 17.92678803 +H 7.42192311 4.13653042 18.04773295 +H 4.89236708 4.21661617 17.50770961 +H 4.96920044 6.14506103 17.22026735 +N 4.34183062 7.30157825 17.09000033 +H 3.39844964 7.23087881 17.47488076 +H 4.83939948 8.03929595 17.59146809 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 501, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.27692e-09,'m^2/(molecule*s)'), n=0.764684, Ea=(225.16,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02878, dn = +|- 0.00365524, dEa = +|- 0.0230206 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03860091 1.62734779 12.60935095 +Pt 2.87418583 1.64487423 12.65551636 +Pt 5.67320869 1.62997096 12.60445373 +Pt 1.42152135 4.08912339 12.57156929 +Pt 4.27443601 4.08591088 12.61084104 +Pt 7.07139116 4.16713218 12.55911093 +Pt 2.85393298 6.55650099 12.64063759 +Pt 5.62092902 6.54932392 12.76203946 +Pt 8.52415553 6.58172553 12.65300551 +Pt -0.05885284 0.05209441 15.28879243 +Pt 2.81706665 0.0013372 14.99942531 +Pt 5.67070967 -0.05141141 15.10260308 +Pt 1.45172876 2.44114804 14.94128537 +Pt 4.19297309 2.38288854 15.04632269 +Pt 7.2157896 2.55405257 14.74414309 +Pt 2.838628 4.84548074 14.86602385 +Pt 5.67126466 5.00037798 15.10485064 +Pt 8.54918982 4.94962764 14.91358183 +N 5.76063467 3.10648808 16.11442474 +C 6.1088911 2.66865977 17.37562106 +H 6.97563009 3.1647145 17.81835206 +H 5.28668631 2.46132593 18.0662387 +H 6.60244944 1.4230283 17.10642727 +C 6.96572165 -0.62177309 17.91324448 +C 6.94054008 0.17738604 16.63461084 +H 5.99980891 -0.54255198 18.42633546 +H 7.17002778 -1.67859096 17.7180125 +H 7.74528902 -0.23681893 18.58150157 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 502, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.38553e-13,'m^2/(molecule*s)'), n=1.33599, Ea=(111.099,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02229, dn = +|- 0.00284052, dEa = +|- 0.0178895 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01033648 1.6202172 12.57051765 +Pt 2.81548497 1.62465261 12.56693001 +Pt 5.64022045 1.62055606 12.57325227 +Pt 1.37149987 4.09463806 12.64764306 +Pt 4.25571719 4.09054373 12.64525774 +Pt 7.0635663 4.09975795 12.67072869 +Pt 2.81109162 6.52593682 12.59222012 +Pt 5.64543082 6.49939851 12.65379636 +Pt 8.47062295 6.50779359 12.64696253 +Pt -0.05197235 -0.00783238 14.91750294 +Pt 2.78408173 0.02339917 14.9239924 +Pt 5.62926406 -0.00221617 14.92786124 +Pt 1.3866057 2.40797014 14.90952724 +Pt 4.19674062 2.41966918 14.92002413 +Pt 7.03447634 2.40029542 14.87237614 +Pt 2.80638438 4.88176715 14.92527977 +Pt 5.62006691 4.88553876 15.18761034 +Pt 8.44921107 4.87904086 15.14193238 +C 5.17300859 5.80895446 18.11272691 +C 5.76803524 4.75694705 17.20258349 +H 5.50094607 6.81796104 17.85560184 +H 4.08093044 5.78219262 18.03117171 +H 5.43943004 5.60129327 19.15627462 +H 5.58142916 3.73108795 17.53638541 +C 8.38064573 4.88652796 17.07629167 +H 8.52360196 5.82177205 17.62150946 +H 8.63482538 3.97776784 17.62632053 +H 6.97346668 4.82264911 17.34388691 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 503, +label = "CC[Pt] + NC=[Pt] <=> CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.24575e-19,'m^2/(molecule*s)'), n=2.5905, Ea=(126.603,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01982, dn = +|- 0.0025289, dEa = +|- 0.0159269 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02621324 1.59082128 12.63056026 +Pt 2.85399936 1.62621553 12.56846393 +Pt 5.68760533 1.61570741 12.58742016 +Pt 1.44276099 4.07366179 12.56711046 +Pt 4.29304637 4.08661931 12.65410676 +Pt 7.07191482 4.07990309 12.64833901 +Pt 2.88104035 6.53008821 12.65146918 +Pt 5.67400636 6.50621964 12.66504872 +Pt 8.5236879 6.51933262 12.57120805 +Pt 0.02380894 -0.01636869 15.152718 +Pt 2.88968375 -0.02205091 14.86865089 +Pt 5.68809696 -0.04125038 14.92787763 +Pt 1.47155705 2.42580674 14.91466273 +Pt 4.28131073 2.38837074 14.91031072 +Pt 7.13051006 2.39537719 14.91512479 +Pt 2.84371643 4.84560303 14.93466095 +Pt 5.70677297 4.86204835 15.16718694 +Pt 8.56172685 4.8611978 14.90024495 +C 5.09548904 4.11738428 18.09417448 +C 5.80939858 4.98887555 17.10559791 +H 4.08483179 3.85184846 17.78180957 +H 5.06817225 4.58486563 19.08512493 +H 5.66554291 3.18049248 18.1798798 +H 6.71704483 5.46462367 17.48864801 +H 4.99722487 6.26658454 17.2588828 +N -0.98788827 -0.12422471 18.00352146 +C 0.15481407 -0.05885665 17.21847636 +H -1.20195778 0.6779641 18.57971628 +H -1.80241168 -0.57761758 17.60888905 +H 0.85504051 0.68802543 17.59871236 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 504, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.34968e-11,'m^2/(molecule*s)'), n=0.64088, Ea=(52.3506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02245, dn = +|- 0.00286092, dEa = +|- 0.018018 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01251893 1.60908196 12.66778052 +Pt 2.83956091 1.60307583 12.57619138 +Pt 5.69740718 1.61580792 12.63549892 +Pt 1.42436392 4.06842709 12.57601205 +Pt 4.25913597 4.06307535 12.5884586 +Pt 7.09198484 4.02322129 12.65512155 +Pt 2.86295991 6.51821466 12.63631378 +Pt 5.65080803 6.52102391 12.64430273 +Pt 8.49414461 6.5076914 12.56715807 +Pt 0.08183564 -0.08920264 15.05219558 +Pt 2.90332376 -0.05729146 14.93714485 +Pt 5.67394085 -0.07185148 14.89721082 +Pt 1.455398 2.41585968 14.89290477 +Pt 4.25023235 2.39304733 14.90020261 +Pt 7.05705773 2.43710312 15.19588419 +Pt 2.85381811 4.82279234 14.93451401 +Pt 5.70183731 4.84384306 14.93462929 +Pt 8.54826026 4.86907645 14.93515935 +O 7.68079772 3.42957978 17.89388433 +C 5.83432093 1.99800848 18.0571278 +C 7.06729352 2.37062163 17.26778517 +H 5.06284001 2.76971501 17.93772503 +H 6.09072087 1.92873979 19.12060732 +H 5.42062995 1.04801741 17.71928994 +H 7.82406765 1.28353227 17.23790579 +H 8.42422433 3.73734094 17.33825202 +N -0.30574634 -0.85264202 18.03779654 +N 0.05983445 0.16313573 17.14385802 +H 0.47900826 -1.46776856 18.24909681 +H -1.06793502 -1.39414452 17.63655398 +H 0.99038873 0.484923 17.42526405 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 505, +label = "CC(C)[Pt] + C=C=C[Pt] <=> CC(C)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2054e-13,'m^2/(molecule*s)'), n=1.5592, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01252, dn = +|- 0.00160252, dEa = +|- 0.0100926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0046939 1.66827257 12.663171 +Pt 2.84400973 1.66146024 12.57346991 +Pt 5.68706928 1.68567036 12.61711002 +Pt 1.45970918 4.1378369 12.655312 +Pt 4.23205214 4.14046596 12.64825613 +Pt 7.10354432 4.06424855 12.65305213 +Pt 2.84705877 6.56673955 12.60335852 +Pt 5.65406058 6.5737268 12.61196981 +Pt 8.48835982 6.54282505 12.55939069 +Pt 0.07662906 0.04608525 15.00212222 +Pt 2.87883231 0.05506631 14.90502873 +Pt 5.62084664 0.04943338 14.83484541 +Pt 1.47456897 2.52972039 14.90740752 +Pt 4.2484055 2.52439051 14.89846735 +Pt 7.09423617 2.4420195 15.24509618 +Pt 2.84967257 5.02839592 15.20698247 +Pt 5.73477984 4.9251301 14.89820075 +Pt 8.51186503 4.95241973 14.94399122 +C 8.22293295 2.69315594 18.04399322 +C 5.79554878 1.96278266 17.9917324 +C 7.10834783 2.0518393 17.23969778 +H 8.0649234 3.77777298 18.06709921 +H 9.20554116 2.51630331 17.60131439 +H 8.21999684 2.32292545 19.07753339 +H 5.96141478 1.60521867 19.01606723 +H 5.36392889 2.97109547 18.05200209 +H 5.06542851 1.31688858 17.50379016 +H 7.4871268 0.78772106 17.18731966 +C -1.44799317 -2.07850631 18.23328515 +C -1.09076152 -1.5290571 17.05375181 +C -0.29473875 -0.31309912 16.92272885 +H -1.97134651 -3.02233737 18.3049198 +H -1.21071452 -1.56874931 19.16627533 +H 0.51916849 -0.14387696 17.63567709 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 506, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.81934e-13,'m^2/(molecule*s)'), n=1.66483, Ea=(77.1391,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0229, dn = +|- 0.00291693, dEa = +|- 0.0183707 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01723534 1.59158236 12.57047852 +Pt 2.83998735 1.57362931 12.57960564 +Pt 5.68211679 1.57942021 12.57744606 +Pt 1.46432035 4.03797244 12.65021021 +Pt 4.26748771 4.0418906 12.66672579 +Pt 7.06850814 4.03428337 12.6528433 +Pt 2.84896228 6.46902674 12.60744761 +Pt 5.68031855 6.45720341 12.61574742 +Pt 8.51016255 6.47215885 12.58584249 +Pt 0.04181517 -0.11358761 14.87961231 +Pt 2.8828382 -0.1318116 14.91873799 +Pt 5.68663386 -0.12299617 14.9108119 +Pt 1.44295225 2.27185968 14.94249816 +Pt 4.29254999 2.2871844 14.89423996 +Pt 7.12922519 2.28167101 14.94375271 +Pt 2.8227534 4.74246774 15.0294364 +Pt 5.77438103 4.75551077 15.12983088 +Pt 8.52845136 4.75460527 14.93066579 +N 6.3397067 5.76466891 17.93796737 +C 5.72677797 4.75724646 17.25704291 +H 6.03229496 3.78766079 17.65898446 +H 4.42179071 4.83531423 17.21039206 +H 7.14161186 5.59167407 18.52893127 +H 6.21933266 6.72203796 17.63283536 +N 3.05081559 4.82523349 17.08244974 +H 2.61809187 4.02157834 17.53817667 +H 2.64124407 5.67266354 17.47719597 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 507, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63336e-05,'m^2/(molecule*s)'), n=-0.273095, Ea=(142.396,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03884, dn = +|- 0.00490913, dEa = +|- 0.0309176 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04534582 1.66091619 12.64560807 +Pt 2.76287431 1.60987628 12.54435824 +Pt 5.69764027 1.62961961 12.5822219 +Pt 1.45128358 4.13700682 12.6016604 +Pt 4.25960228 4.25049657 12.52341557 +Pt 7.06865695 4.11900727 12.65826295 +Pt 2.80744114 6.5677566 12.80133452 +Pt 5.71387037 6.55314632 12.83283435 +Pt 8.49799757 6.58125779 12.62548411 +Pt 0.02799856 0.07480507 15.03393097 +Pt 2.88130958 0.0913566 15.15707647 +Pt 5.72016566 0.00744851 15.12402234 +Pt 1.38556969 2.49402655 14.87672948 +Pt 4.19584069 2.61331676 14.56502796 +Pt 7.09136601 2.46483047 15.1349551 +Pt 2.8406724 4.9624336 15.35024543 +Pt 5.81688192 4.94580746 15.35822677 +Pt 8.58427847 4.93246542 14.86874826 +C 4.92170391 3.12613633 17.22832579 +C 6.31746774 3.38165627 16.77643263 +C 4.21182667 3.81794839 16.14470424 +H 4.66729571 3.33002218 18.2727732 +H 4.59428533 1.77816582 17.03156913 +H 7.07096334 3.61331582 17.53216532 +O 4.35195169 -0.31679126 17.75412607 +N 4.3506573 0.52665818 16.59583705 +H 3.43140847 -0.62494364 17.83931736 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 508, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.78669e-16,'m^2/(molecule*s)'), n=1.47429, Ea=(162.684,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01272, dn = +|- 0.00162895, dEa = +|- 0.0102591 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00312563 1.58835506 12.57828468 +Pt 2.82010975 1.57790589 12.59847651 +Pt 5.65299365 1.58815816 12.59461149 +Pt 1.41435901 4.04455089 12.57063599 +Pt 4.27233711 4.05666882 12.66059187 +Pt 7.05255339 4.04936929 12.64182105 +Pt 2.81992 6.49668267 12.58630693 +Pt 5.66473654 6.46988339 12.6716199 +Pt 8.47133312 6.50188258 12.62196068 +Pt -0.02684524 -0.08080082 14.91640136 +Pt 2.82302314 -0.05692575 15.06253248 +Pt 5.64527851 -0.09943475 14.94030819 +Pt 1.40177372 2.36094075 14.92538425 +Pt 4.22222528 2.33354815 14.91810556 +Pt 7.07585533 2.33598818 14.91043739 +Pt 2.79801521 4.80612943 14.91228744 +Pt 5.65930655 4.82976416 15.19523734 +Pt 8.50550495 4.80508792 14.89921098 +C 4.74000944 4.59846902 18.11160992 +C 5.85274661 4.72930909 17.12073953 +H 4.445201 3.53790817 18.13168466 +H 3.85357024 5.17922698 17.85296361 +H 5.08093037 4.85735884 19.11983331 +H 6.8220658 4.36591598 17.4756282 +H 6.38141903 6.17770059 17.41758929 +O 3.49575362 0.17286931 18.23720495 +C 2.46844467 -0.06025538 17.63856131 +H 1.60548181 0.6238645 17.54399846 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 509, +label = "CCO[Pt] + O=CC[Pt] <=> 1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.59427e-15,'m^2/(molecule*s)'), n=0.719042, Ea=(49.6072,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04199, dn = +|- 0.00529883, dEa = +|- 0.0333719 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_double_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {15,S} {16,vdW} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {7,S} +16 *6 X u0 p0 c0 {7,vdW} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03224024 1.65150428 12.6890499 +Pt 2.81590198 1.67078834 12.56829083 +Pt 5.66508958 1.67724136 12.63193813 +Pt 1.40441431 4.12207377 12.57961373 +Pt 4.23060014 4.12396778 12.57738297 +Pt 7.07509702 4.09697815 12.62026079 +Pt 2.8385853 6.59357931 12.65123415 +Pt 5.63606592 6.59225722 12.59604473 +Pt 8.49370026 6.57409466 12.57354483 +Pt -0.0302228 0.0445649 15.16073896 +Pt 2.81610576 0.08936281 14.88731172 +Pt 5.61226785 0.06757977 14.93837029 +Pt 1.39614773 2.5451334 14.901669 +Pt 4.19002854 2.53532219 14.89299833 +Pt 7.0305388 2.58913672 15.05391305 +Pt 2.7809991 4.9728357 14.92114769 +Pt 5.63218238 5.00076514 14.865448 +Pt 8.47874995 5.01380067 14.9279684 +O 7.04360176 2.45342303 17.22010263 +C 6.59473499 3.42759778 18.19901491 +C 5.2000945 3.13033721 18.73258488 +H 7.33685504 3.438999 19.0061933 +H 6.64183162 4.40072554 17.70265865 +H 4.46989888 3.08378095 17.92004637 +H 5.18082097 2.18074681 19.27414241 +H 4.89026398 3.92016166 19.42421088 +O -1.79310218 -0.73651428 18.48578604 +C 0.23367881 -0.18780473 17.23632951 +C -1.08262399 0.03068605 17.89106272 +H 0.93006069 0.60023585 17.52747743 +H 0.61000508 -1.19014955 17.45917411 +H -1.4056515 1.32299979 17.66757918 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 510, +label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} + O=C=C[Pt] <=> 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW} + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.27458e-14,'m^2/(molecule*s)'), n=1.84462, Ea=(110.97,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03004, dn = +|- 0.00381292, dEa = +|- 0.0240137 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *4 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *2 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 *1 X u0 p0 c0 {7,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} {12,vdW} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,vdW} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00032103 1.63000728 12.62133636 +Pt 2.82132967 1.63025277 12.59000544 +Pt 5.66894923 1.64897146 12.58534713 +Pt 1.40399271 4.12043101 12.56040784 +Pt 4.25933143 4.12224818 12.60128137 +Pt 7.06042411 4.12290454 12.65414068 +Pt 2.86130435 6.58321468 12.64724994 +Pt 5.66962212 6.54446753 12.67506296 +Pt 8.48051111 6.57093965 12.64460446 +Pt 0.01540424 0.06142116 15.11470321 +Pt 2.85398527 0.06311289 15.10357035 +Pt 5.6603879 0.0524539 14.95590685 +Pt 1.42130823 2.55934273 14.87732427 +Pt 4.25495919 2.48569799 14.85801524 +Pt 7.0980561 2.47726014 14.93187378 +Pt 2.80022631 4.96064604 14.89262656 +Pt 5.67760751 4.86906076 15.08154638 +Pt 8.51643975 4.96149033 14.96133129 +N 5.47992646 4.9356657 17.19981055 +N 4.62430065 4.08575395 17.90802105 +H 6.41703003 4.80432324 17.58677419 +H 5.1645486 6.15883546 17.29084631 +H 4.93893618 3.11606629 17.91406048 +H 3.68542815 4.13854717 17.51779173 +O 2.98409465 0.84590088 17.87999535 +C 0.78867129 0.19652126 17.0139363 +C 2.19558545 0.51599676 17.01901388 +H 0.19539387 0.77483604 17.72889389 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 511, +label = "CCC=[Pt] + NC#[Pt] <=> CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.65343e-06,'m^2/(molecule*s)'), n=-0.373633, Ea=(197.092,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01925, dn = +|- 0.00245683, dEa = +|- 0.0154731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {6,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02687723 1.59449758 12.5817536 +Pt 2.82771871 1.60622215 12.57680643 +Pt 5.66308298 1.62830319 12.5761752 +Pt 1.43393707 4.09395771 12.57796776 +Pt 4.27479539 4.11187318 12.63963517 +Pt 7.07614383 4.14823053 12.58615425 +Pt 2.84532333 6.55133761 12.66002818 +Pt 5.63169802 6.50312025 12.78537605 +Pt 8.51488648 6.56721916 12.63058115 +Pt 0.02456027 -0.01082416 15.2287992 +Pt 2.83502596 -0.00720451 14.98417263 +Pt 5.65455208 0.01719889 15.09639955 +Pt 1.45811967 2.46668136 14.89127068 +Pt 4.2020005 2.45341977 14.86169346 +Pt 7.12223731 2.50997579 14.76971808 +Pt 2.84626789 4.88162762 14.94493777 +Pt 5.69521004 4.83767559 15.35390429 +Pt 8.5437998 4.93835887 14.91414569 +C 4.68787061 4.32142136 18.19171718 +C 4.91571779 3.66367888 19.56658213 +C 5.87220034 4.17993368 17.25501233 +H 3.77894798 3.91349261 17.74017883 +H 4.49921941 5.39754291 18.33774248 +H 5.83338125 4.02579613 20.03867042 +H 4.97671304 2.57665081 19.47732369 +H 4.08290765 3.90117234 20.2332445 +H 6.80874178 4.57023173 17.68014106 +N 6.83193607 1.58283668 17.39564766 +C 7.05824022 1.02722289 16.21526318 +H 7.57406338 1.55083581 18.09377913 +H 6.30107142 2.73228094 17.31980766 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 512, +label = "O=C(O)O[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.37856e-13,'m^2/(molecule*s)'), n=1.56975, Ea=(86.5344,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01763, dn = +|- 0.00225112, dEa = +|- 0.0141775 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02426468 1.58895882 12.61434554 +Pt 2.82926785 1.56447576 12.65615136 +Pt 5.66990154 1.57968991 12.57319847 +Pt 1.457401 4.02149218 12.66699128 +Pt 4.2337814 4.02685407 12.61258883 +Pt 7.105093 4.03138718 12.56598704 +Pt 2.84733839 6.48395756 12.62903391 +Pt 5.67083348 6.48292035 12.60345377 +Pt 8.47860473 6.49035532 12.63721227 +Pt -0.0049578 -0.11693296 14.96594477 +Pt 2.8560432 -0.19735455 15.0893791 +Pt 5.6601346 -0.13478998 14.91063246 +Pt 1.43705072 2.40374068 15.09646893 +Pt 4.2922035 2.27963661 14.93164567 +Pt 7.08020856 2.30631826 14.91500899 +Pt 2.89725542 4.77106858 15.04707894 +Pt 5.71674967 4.69155813 14.85657347 +Pt 8.50937409 4.75669792 14.94647969 +O 3.66974025 4.25795716 19.24590521 +O 5.03780849 5.48459556 18.03701495 +O 2.95113021 4.89194964 17.23449777 +C 3.89470961 4.91484682 18.09068045 +H 2.8389081 3.75948148 19.14728099 +O 1.55532982 2.05403844 18.01694393 +C 1.36017659 0.13134428 16.45857007 +C 1.46089115 1.48902649 16.96589754 +H 1.00747719 -0.93481516 17.26619505 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 513, +label = "O=CC[Pt] + vacantX <=> [Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13861e-11,'m^2/(molecule*s)'), n=0.694392, Ea=(82.9412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04539, dn = +|- 0.00571884, dEa = +|- 0.0360171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 *3 X u0 p0 c0 {3,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *3 X u0 p0 c0 {2,D} +7 *2 H u0 p0 c0 {8,S} +8 *4 X u0 p0 c0 {7,S} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01883728 1.62089453 12.68437804 +Pt 2.82728838 1.67755668 12.5769313 +Pt 5.6573507 1.66444308 12.60515988 +Pt 1.38335358 4.09570394 12.56429888 +Pt 4.25542865 4.12246106 12.61627089 +Pt 7.03589582 4.1265731 12.66418333 +Pt 2.84175294 6.57889417 12.62281909 +Pt 5.65216876 6.57218678 12.63573146 +Pt 8.50576119 6.55475889 12.57516983 +Pt 0.01700319 0.08104847 15.13708897 +Pt 2.9196706 0.11012443 14.85717444 +Pt 5.66244048 0.07847284 14.94231651 +Pt 1.42489547 2.53442488 14.94776712 +Pt 4.25378018 2.52647309 14.94841421 +Pt 7.07336178 2.54480369 14.96850487 +Pt 2.75287766 4.92615696 14.84819278 +Pt 5.68662954 4.97483636 15.09055312 +Pt 8.50077665 4.97522036 14.95330942 +O 4.69273104 4.93269142 18.72424155 +C 5.07741012 6.13172319 16.71447634 +C 4.23741548 5.3292003 17.66948945 +H 5.94213145 6.5520977 17.23167993 +H 4.1996839 7.4428688 16.75126713 +H 3.19464635 5.1031093 17.34889542 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 514, +label = "CC(C)[Pt] + C=CC=[Pt] <=> CC(C)=[Pt] + C=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3921e-13,'m^2/(molecule*s)'), n=1.50296, Ea=(81.4239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01191, dn = +|- 0.001525, dEa = +|- 0.00960439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *1 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S} +12 *3 C u0 p0 c0 {10,S} {11,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0141258 1.64891031 12.68064371 +Pt 2.87106072 1.65168646 12.57143207 +Pt 5.72153197 1.67148389 12.65332906 +Pt 1.44556213 4.11216287 12.56563289 +Pt 4.28419648 4.10939791 12.58551167 +Pt 7.11027663 4.07127219 12.65328191 +Pt 2.88147389 6.57902677 12.6357961 +Pt 5.66516181 6.57611918 12.65062931 +Pt 8.52119882 6.56150224 12.56242293 +Pt 0.0524075 0.01921902 15.15450269 +Pt 2.91023891 0.0445858 14.91944793 +Pt 5.68137862 0.02577025 14.90745512 +Pt 1.49538537 2.49962317 14.86850935 +Pt 4.29077684 2.49715615 14.91565911 +Pt 7.13557235 2.48988601 15.23804848 +Pt 2.88285712 4.92519299 14.88887014 +Pt 5.7347073 4.93274567 14.93065022 +Pt 8.55781446 4.96134635 14.89078846 +C 8.20189693 3.27049175 17.99980711 +C 5.97795455 2.05847136 18.04390398 +C 7.24776826 2.34509539 17.26538128 +H 8.2936041 2.96512088 19.05071241 +H 7.79613835 4.28939473 17.97834709 +H 9.1944711 3.30122095 17.54731415 +H 5.39642695 1.24046905 17.61698183 +H 6.21497247 1.82477088 19.09046133 +H 5.34552843 2.95459395 18.03014262 +H 7.84494887 1.22143893 17.28591447 +C -0.5569655 -0.89790462 17.9971807 +C 0.03412181 -1.36932548 19.11259654 +C 0.08971133 0.09510397 17.14244305 +H -1.52491275 -1.28433222 17.68947128 +H -0.42950287 -2.14513574 19.71100511 +H 1.00894721 -1.01544927 19.4332992 +H 1.02497659 0.49143929 17.55100127 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 515, +label = "NC[Pt] + C=CC#[Pt] <=> NC=[Pt] + C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.96585e-20,'m^2/(molecule*s)'), n=2.51498, Ea=(260.194,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01424, dn = +|- 0.00182206, dEa = +|- 0.0114753 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05195424 1.62808522 12.6507396 +Pt 2.7769054 1.6621853 12.57532196 +Pt 5.60671882 1.66102594 12.58388765 +Pt 1.36406084 4.10964682 12.57037102 +Pt 4.2064768 4.12839916 12.64529281 +Pt 7.00664855 4.13039373 12.62379124 +Pt 2.80817993 6.58625402 12.67300282 +Pt 5.58865687 6.55730609 12.66365022 +Pt 8.44531588 6.55894821 12.57406497 +Pt -0.16367914 0.05455848 15.1156228 +Pt 2.74154517 0.04461517 14.88576141 +Pt 5.4928339 0.04839107 14.92363496 +Pt 1.31281562 2.53850714 14.92806219 +Pt 4.11322643 2.48145586 14.92040351 +Pt 6.95229758 2.52116792 14.89112151 +Pt 2.67524915 4.9143079 14.93860643 +Pt 5.59364842 4.88097426 15.11488971 +Pt 8.40173355 4.95364775 14.93907901 +N 4.92403415 4.09905314 17.96399501 +C 5.6060976 5.01809708 17.19459064 +H 6.60389637 5.20475605 17.59901498 +H 5.03941727 6.08407431 17.1799429 +H 5.44449006 3.50447492 18.59238092 +H 4.06814621 3.70100418 17.59926215 +C -0.32515527 0.50540606 18.22030975 +C -1.58507791 0.82299243 18.61477907 +C -0.00833711 0.0113836 16.93515666 +H 0.49291214 0.53393737 18.94033452 +H -2.42343518 0.74898621 17.93150287 +H -1.7762992 1.11722038 19.6402122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 516, +label = "CC(C)[Pt] + O=C=C[Pt] <=> CC(C)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.13414e-11,'m^2/(molecule*s)'), n=1.20592, Ea=(142.948,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04266, dn = +|- 0.00538207, dEa = +|- 0.0338962 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} +12 O u0 p2 c0 {14,D} +13 *2 C u0 p0 c0 {14,D} {15,S} {16,S} +14 C u0 p0 c0 {12,D} {13,D} +15 H u0 p0 c0 {13,S} +16 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00836621 1.59857741 12.65882089 +Pt 2.84268903 1.61125372 12.64315478 +Pt 5.66981628 1.63574385 12.59314875 +Pt 1.41659377 4.06887183 12.55533421 +Pt 4.26923944 4.08436637 12.60951922 +Pt 7.0627978 4.09997375 12.61786272 +Pt 2.85370268 6.54506868 12.61689749 +Pt 5.67208788 6.54527198 12.65496998 +Pt 8.48709731 6.54890401 12.61231911 +Pt 0.03813106 -0.00183634 15.11005155 +Pt 2.91506751 0.03539686 15.10885648 +Pt 5.69056519 0.01642415 14.9159764 +Pt 1.46052475 2.48431518 14.94212767 +Pt 4.28594423 2.46421801 14.96011315 +Pt 7.09907841 2.4793345 14.91598232 +Pt 2.81918953 4.88082271 14.88679963 +Pt 5.69486269 4.90864399 15.05213807 +Pt 8.551629 4.89770792 14.89436924 +C 9.16542604 1.22305697 18.78100789 +C 7.26511312 -0.51690581 18.70409095 +C 8.12435686 0.48795201 18.0161608 +H 8.61835251 1.91044208 19.44880959 +H 9.79845774 1.8415256 18.14278803 +H 9.78253247 0.57841115 19.40769942 +H 7.82776518 -1.17334405 19.37221444 +H 6.54545195 0.04575532 19.32053082 +H 6.67111271 -1.10897525 18.00490982 +H 7.60530964 1.08763599 17.27590552 +O 2.99562881 -0.64230962 17.92852309 +C 0.9088084 -1.002055 16.70416371 +C 2.30012141 -0.60288629 16.93776943 +H 0.48175864 -1.72982341 17.39160341 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 517, +label = "C=C(C)[Pt] + O=C=C[Pt] <=> C=C(C)C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26152e-09,'m^2/(molecule*s)'), n=0.0432385, Ea=(100.85,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01307, dn = +|- 0.00167286, dEa = +|- 0.0105356 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02525055 1.55396704 12.58799973 +Pt 2.83218192 1.56819579 12.56932594 +Pt 5.67090733 1.56684607 12.56592578 +Pt 1.45393946 4.03782559 12.63967479 +Pt 4.27045754 4.03212418 12.66605015 +Pt 7.04191832 4.04937638 12.67364979 +Pt 2.85703718 6.46607846 12.62404664 +Pt 5.65593694 6.45373086 12.65763721 +Pt 8.49793078 6.46498511 12.57054826 +Pt 0.02331096 -0.05536042 15.06005142 +Pt 2.87180512 -0.15292339 14.88344964 +Pt 5.66755014 -0.16113153 14.8844609 +Pt 1.45614655 2.302653 14.94975765 +Pt 4.25915285 2.23627788 14.88280842 +Pt 7.13412723 2.27238179 14.85822167 +Pt 2.87435546 4.73356167 15.05978231 +Pt 5.74908203 4.66312871 15.24149325 +Pt 8.55962059 4.74730466 14.93934198 +C 5.89824072 3.18296117 17.99149049 +C 6.70052707 5.54519088 17.95562129 +C 5.99015231 4.55582111 17.3603809 +H 6.8038868 2.60460426 17.78426137 +H 5.05303865 2.60302146 17.61605309 +H 5.79475795 3.27894265 19.07715981 +H 7.22704383 5.34052551 18.88482068 +H 6.75098121 6.55920707 17.58087771 +O 3.82213981 7.19960473 17.91581773 +C 4.24090907 5.113211 16.71120768 +C 4.07499603 6.57363232 16.91587681 +H 3.77519449 4.48322329 17.47215066 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 518, +label = "CC[Pt] + O=CO[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37396e-13,'m^2/(molecule*s)'), n=1.79849, Ea=(148.232,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03498, dn = +|- 0.00442948, dEa = +|- 0.0278968 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06211809 1.65739786 12.61233169 +Pt 2.88912539 1.67992604 12.57471307 +Pt 5.7271704 1.67964014 12.58290475 +Pt 1.46623984 4.12461839 12.57026831 +Pt 4.32569643 4.14015232 12.62109265 +Pt 7.11119029 4.15666586 12.66606595 +Pt 2.90007306 6.58406668 12.59557378 +Pt 5.71459691 6.56030527 12.678821 +Pt 8.55139507 6.57505452 12.57826863 +Pt 0.14932511 0.16944481 14.97637638 +Pt 3.01270325 0.10980457 14.89568895 +Pt 5.80356322 0.10239603 14.903819 +Pt 1.59429363 2.57872359 14.92460725 +Pt 4.39331738 2.53512329 14.90697606 +Pt 7.23625699 2.5575234 14.92461858 +Pt 2.97985949 4.99400922 14.88529067 +Pt 5.87367539 4.94249479 15.2073441 +Pt 8.69435957 5.00974014 14.94062318 +C 5.26800136 3.99351377 18.10940165 +C 5.92312594 4.99655311 17.20455476 +H 5.86400799 3.07067592 18.17261663 +H 4.25259547 3.72818819 17.81045428 +H 5.23620134 4.4128264 19.12489309 +H 6.89576754 5.32913773 17.58354218 +H 5.15554431 6.16296554 17.24656154 +O 0.26435664 -0.16812915 17.25537808 +O 1.27269858 0.43327487 19.19633979 +C 0.6055802 0.71327924 18.2267968 +H 0.18069511 1.71210066 18.02486213 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 519, +label = "CC(O)[Pt] + [Pt]N=O <=> CC=[Pt] + ON=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.00352e-10,'m^2/(molecule*s)'), n=0.431211, Ea=(206.563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06045, dn = +|- 0.00756137, dEa = +|- 0.0476213 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *3 O u0 p2 c0 {5,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05714914 1.63520775 12.69381345 +Pt 2.79960445 1.64011824 12.57363837 +Pt 5.66213301 1.65419584 12.66081717 +Pt 1.39128419 4.09119881 12.57512838 +Pt 4.22052767 4.09645205 12.58481517 +Pt 7.05401327 4.06192327 12.63058605 +Pt 2.82075298 6.55738264 12.63933612 +Pt 5.61929427 6.56296695 12.60627502 +Pt 8.47185673 6.54982437 12.56512623 +Pt -0.0508426 -0.01487558 15.09977151 +Pt 2.78250818 0.01640002 14.91363837 +Pt 5.58598331 -0.00362463 14.93139028 +Pt 1.38510493 2.46603262 14.91758217 +Pt 4.16649331 2.45848109 14.89948878 +Pt 7.03402911 2.46565996 15.21888756 +Pt 2.76651639 4.90023115 14.92427177 +Pt 5.59786441 4.93049714 14.89096747 +Pt 8.45052343 4.94265548 14.88269651 +O 8.71726441 1.36109411 18.01994881 +C 5.98502986 2.32065393 18.08323647 +C 7.01169389 2.75337591 17.10294015 +H 5.25262274 3.14296269 18.13232432 +H 6.42744834 2.21581009 19.0774985 +H 5.44963433 1.41428612 17.80221944 +H 7.70579366 3.50600325 17.47751125 +H 9.48958429 1.64584406 17.49107303 +O 7.64692347 -0.72798264 17.97788054 +N 8.52473972 -0.19548161 17.39878707 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 520, +label = "[Pt]C=CC#[Pt] + CC(C)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00171881,'m^2/(molecule*s)'), n=-1.39976, Ea=(134.733,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01784, dn = +|- 0.00227783, dEa = +|- 0.0143457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02139065 1.64146144 12.63200556 +Pt 2.84911477 1.71676321 12.59850979 +Pt 5.62865193 1.6541699 12.57238644 +Pt 1.36787956 4.15369184 12.65333998 +Pt 4.23713188 4.12393469 12.68614297 +Pt 7.03873744 4.11711299 12.61597949 +Pt 2.84767207 6.57914632 12.64082143 +Pt 5.5989488 6.56083643 12.69012223 +Pt 8.44936815 6.53608199 12.58164129 +Pt -0.08078262 0.10064323 15.3307469 +Pt 2.83823613 0.14783703 14.8479435 +Pt 5.59517914 -0.0700948 14.82914599 +Pt 1.46453033 2.5011192 14.92223406 +Pt 4.29675961 2.48694675 15.19753056 +Pt 7.06186521 2.40536321 14.83327202 +Pt 2.77670103 4.92522127 14.96239161 +Pt 5.59511259 5.15075185 15.07804349 +Pt 8.45075943 4.83355564 15.10560836 +C 6.09232033 4.12706805 17.01478702 +C 7.14184221 5.02804463 16.62357934 +C 5.90251774 2.82139866 16.42370476 +H 5.48426065 4.39417433 17.88279191 +H 7.31014231 5.87646495 17.28790325 +C 9.30091852 0.89454199 18.08779867 +C 6.83840906 0.58506622 17.8024696 +C 8.13136355 0.50115383 17.22424072 +H 9.0426777 1.77480681 18.69048463 +H 10.21105903 1.10629234 17.53096242 +H 9.50984147 0.07590367 18.79175531 +H 6.80759141 0.69848673 18.88985843 +H 6.0579321 -0.06743963 17.40694553 +H 6.31411204 1.69934896 17.29031969 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 521, +label = "CC(C)[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.14467e-10,'m^2/(molecule*s)'), n=0.805675, Ea=(150.111,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03223, dn = +|- 0.00408735, dEa = +|- 0.025742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {1,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0038808 1.63247974 12.60002258 +Pt 2.83117368 1.64539108 12.60400247 +Pt 5.65800786 1.63240274 12.60012564 +Pt 1.39672269 4.09354922 12.57372621 +Pt 4.2655403 4.09428347 12.5736461 +Pt 7.07786818 4.15517052 12.55506106 +Pt 2.83088681 6.55519103 12.62646425 +Pt 5.62784752 6.59019652 12.70810907 +Pt 8.52790301 6.58994873 12.70848661 +Pt 0.00595406 -0.0282267 15.12050581 +Pt 2.83011743 -0.0020406 15.00166572 +Pt 5.65490592 -0.02859053 15.1204852 +Pt 1.41336667 2.43243691 14.93964559 +Pt 4.24687698 2.43260723 14.93985788 +Pt 7.07737804 2.55930441 14.78765022 +Pt 2.83040961 4.80433092 14.84804804 +Pt 5.66146314 4.89525104 14.9691307 +Pt 8.49274206 4.89539644 14.96940875 +C 8.36782272 2.26861677 18.89721511 +C 5.78046409 2.2651343 18.89820278 +C 7.07390955 2.32999957 18.14845681 +H 8.52854041 3.22078008 19.43052692 +H 9.22236908 2.13655429 18.22603377 +H 8.37522991 1.48077535 19.65632511 +H 5.7752374 1.47647401 19.65661203 +H 5.61808747 3.21631643 19.43226851 +H 4.92570389 2.13226536 18.22741802 +H 7.07246509 3.04016661 17.31487376 +N 7.07727356 0.12740317 16.64630923 +C 7.07834294 -0.8726356 17.74487141 +H 6.18277796 -0.73969967 18.36043018 +H 7.07979463 -1.8847209 17.33604461 +H 7.97328975 -0.73727474 18.36051648 +H 7.07609449 1.16104791 17.22627763 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 522, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> [Pt]C=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7597e-08,'m^2/(molecule*s)'), n=0.643284, Ea=(128.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01802, dn = +|- 0.0023009, dEa = +|- 0.014491 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01672557 1.63129814 12.62300734 +Pt 2.82706699 1.70188622 12.61866068 +Pt 5.61255417 1.61225878 12.59517712 +Pt 1.31638024 4.11639381 12.6468169 +Pt 4.22450701 4.1082216 12.63961424 +Pt 7.02696777 4.11842535 12.58980157 +Pt 2.79055973 6.5581488 12.63251896 +Pt 5.57617009 6.55378485 12.6679195 +Pt 8.46247566 6.55057067 12.66821113 +Pt -0.17174217 0.01893368 15.22390325 +Pt 2.75418572 0.09494525 14.87008365 +Pt 5.55703631 -0.16318395 15.08267578 +Pt 1.36187924 2.40941592 14.96976635 +Pt 4.22165636 2.40939809 15.1235711 +Pt 7.0256017 2.39619883 14.81773236 +Pt 2.73761655 4.79119039 14.86003164 +Pt 5.53556338 5.09341367 15.02781657 +Pt 8.39290314 4.78451282 15.12592713 +C 5.98522928 4.12859653 16.97164438 +C 7.05682459 5.01015957 16.61613621 +C 5.8052447 2.81848305 16.35413258 +H 5.36432326 4.38746353 17.83239875 +H 7.20492265 5.86578831 17.27618616 +C 6.78310811 0.85173667 17.77499201 +C 6.06344145 0.46626764 19.04488311 +C 6.91979691 -0.13266437 16.72020002 +H 7.60559351 1.55741894 17.90302788 +H 5.97341477 1.87056091 17.15744701 +H 5.18483767 -0.14815304 18.83365653 +H 5.74740811 1.35158006 19.60295712 +H 6.73065354 -0.1068906 19.70133229 +H 6.81947277 -1.15242685 17.12010697 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 523, +label = "CC(O)[Pt] + O=C=C[Pt] <=> CC(O)=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94478e-09,'m^2/(molecule*s)'), n=-0.343294, Ea=(110.249,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02025, dn = +|- 0.00258245, dEa = +|- 0.0162642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01528113 1.63344189 12.66526327 +Pt 2.8319625 1.6152366 12.60389447 +Pt 5.71380337 1.62446204 12.62410552 +Pt 1.4420401 4.04896951 12.63406106 +Pt 4.26742036 4.07371071 12.58456112 +Pt 7.1051443 4.04380704 12.64633321 +Pt 2.89198795 6.53649504 12.65902984 +Pt 5.66425442 6.52717801 12.63138876 +Pt 8.51818711 6.5167834 12.57030416 +Pt 0.02965016 -0.04515963 15.09446829 +Pt 2.90850683 -0.0815509 14.93048565 +Pt 5.68362691 -0.07342232 14.91269064 +Pt 1.4812627 2.43290406 15.08921648 +Pt 4.28205895 2.40989033 14.86786848 +Pt 7.0453967 2.42961518 15.17328702 +Pt 2.86826944 4.84589196 14.94864531 +Pt 5.7017066 4.85088522 14.92459165 +Pt 8.55197768 4.86817112 14.94337974 +O 7.5161622 3.45980823 17.89638547 +C 5.89722191 1.75979469 18.01429234 +C 7.07365979 2.33373566 17.25644418 +H 5.01806801 2.39922101 17.88888936 +H 6.14346521 1.7255367 19.08127669 +H 5.65500602 0.75548021 17.66599705 +H 7.9396115 1.46966077 17.25538451 +H 8.2033366 3.90515071 17.36181702 +O 2.14177593 2.07002971 17.89657783 +C 0.59352129 0.4869275 16.89988867 +C 1.53103294 1.62730767 16.94680836 +H 0.58459797 -0.20821451 17.74529901 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 524, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.05154e-14,'m^2/(molecule*s)'), n=1.66905, Ea=(144.169,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01387, dn = +|- 0.00177419, dEa = +|- 0.0111738 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04070365 1.59869354 12.66953048 +Pt 2.8505653 1.65013614 12.58580997 +Pt 5.67666158 1.67228598 12.56515482 +Pt 1.48537487 4.10082772 12.66247103 +Pt 4.26947867 4.1235475 12.66699409 +Pt 7.08070283 4.10677657 12.6056326 +Pt 2.84802291 6.54936226 12.60075233 +Pt 5.65843746 6.53668031 12.67297778 +Pt 8.48517766 6.54330667 12.56315236 +Pt -0.04066852 0.05784737 15.099511 +Pt 2.82258387 0.05060027 14.92843766 +Pt 5.57473439 0.09269305 14.82708588 +Pt 1.44712862 2.47730771 14.981072 +Pt 4.24296484 2.50858358 14.92990744 +Pt 7.13048655 2.45211801 14.91619754 +Pt 2.79878872 4.96627228 15.09028221 +Pt 5.87530311 4.83544299 15.06898765 +Pt 8.56118529 4.92811204 14.9025385 +O 6.69906509 5.58282261 17.848102 +C 5.7641969 4.90043925 17.12159954 +H 5.59201888 3.94269187 17.62160254 +H 4.67668441 5.519662 16.99436694 +H 6.91467279 6.41690326 17.38276084 +N 3.53016691 6.1598921 16.57303722 +C 2.74026341 6.60156485 17.7304378 +H 3.40565707 7.12551251 18.42553663 +H 1.93206659 7.28055342 17.43720496 +H 2.30878142 5.72619231 18.22589093 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 525, +label = "OC[Pt] + O=C=C[Pt] <=> OC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.78209e-14,'m^2/(molecule*s)'), n=1.55242, Ea=(120.436,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01197, dn = +|- 0.00153259, dEa = +|- 0.00965219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00280337 1.62975953 12.6041203 +Pt 2.80889163 1.64710887 12.58237822 +Pt 5.63938302 1.65376814 12.57380721 +Pt 1.43334862 4.11785723 12.6525284 +Pt 4.21994368 4.13059138 12.66530096 +Pt 7.03592215 4.12209308 12.60844632 +Pt 2.82239785 6.55759187 12.63465013 +Pt 5.62294102 6.54689356 12.68477347 +Pt 8.46707777 6.5559255 12.58009832 +Pt -0.02672793 0.04210331 15.10889267 +Pt 2.81200541 0.03793037 14.93987897 +Pt 5.59938507 0.04684587 14.90099723 +Pt 1.38292179 2.4549365 14.94670982 +Pt 4.20837434 2.46532006 14.89113298 +Pt 7.06967043 2.47077075 14.87448349 +Pt 2.81377426 4.92223872 15.10469414 +Pt 5.70885176 4.88708442 15.13795514 +Pt 8.47528656 4.92389263 14.90091385 +O 6.39488914 5.56297392 17.95586402 +C 5.603766 4.77191348 17.17676195 +H 5.63023997 3.7566266 17.58500175 +H 4.41793583 5.08807135 17.27111013 +H 6.4889432 6.44853521 17.55860942 +O 3.66251184 7.73026789 17.93919686 +C 3.03858286 5.61106462 16.92525941 +C 3.56327631 7.00227601 16.97715044 +H 2.44964977 5.24951426 17.7739932 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 526, +label = "CCC[Pt] + O=C=C=[Pt] <=> CCC=[Pt] + O=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.57616e-17,'m^2/(molecule*s)'), n=1.82925, Ea=(233.499,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0352, dn = +|- 0.00445733, dEa = +|- 0.0280722 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,D} {15,D} +14 C u0 p0 c0 {12,D} {13,D} +15 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {2,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *3 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {8,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01933147 1.59847652 12.66386853 +Pt 2.83438519 1.60167769 12.56567227 +Pt 5.69015677 1.61287303 12.63627623 +Pt 1.41498992 4.06087953 12.57309545 +Pt 4.25211995 4.05541897 12.58189947 +Pt 7.08666518 4.02225632 12.6475784 +Pt 2.85238572 6.51484251 12.63068318 +Pt 5.64299909 6.51414991 12.62222032 +Pt 8.49421528 6.50099484 12.56648662 +Pt 0.01825374 -0.06833362 15.03367143 +Pt 2.87321105 -0.074147 14.88930117 +Pt 5.6425809 -0.08777019 14.89432506 +Pt 1.44711919 2.41592276 14.87505949 +Pt 4.24013893 2.37989432 14.90070939 +Pt 7.05942971 2.40646365 15.19735593 +Pt 2.82959913 4.81497842 14.90709833 +Pt 5.68143078 4.81876396 14.90861549 +Pt 8.51175233 4.84399629 14.94063 +C 5.9533986 2.00607409 18.07698688 +C 6.27453853 1.9944839 19.58370622 +C 7.17147728 2.26934661 17.21972579 +H 5.47652829 1.06475993 17.78277392 +H 5.21665257 2.79815924 17.87425971 +H 7.03103302 1.24426813 19.82861864 +H 5.37337608 1.75748987 20.15413279 +H 6.6373845 2.9698024 19.91723731 +H 7.8248379 3.05734626 17.61764661 +H 7.92244497 1.26586555 17.28424038 +O 0.2911983 -1.35903373 18.99445796 +C 0.16673943 -0.7321641 17.99911238 +C 0.16835387 0.07639311 16.95851014 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 527, +label = "CC(C)[Pt] + CN[Pt] <=> CC(C)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01013e-10,'m^2/(molecule*s)'), n=0.72778, Ea=(76.1631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0312, dn = +|- 0.00395836, dEa = +|- 0.0249297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07919684 1.67204637 12.61330993 +Pt 2.7771845 1.65580024 12.57092941 +Pt 5.6277293 1.64755805 12.70589871 +Pt 1.35254139 4.11774913 12.57567987 +Pt 4.19831612 4.10627263 12.57171168 +Pt 7.01175074 4.06826058 12.66051316 +Pt 2.76611799 6.56890281 12.59893158 +Pt 5.62319634 6.55742182 12.56215221 +Pt 8.46858216 6.5866841 12.66510415 +Pt -0.11796912 0.06373867 14.86122835 +Pt 2.65187273 0.07092996 14.93187691 +Pt 5.4779894 0.01201091 15.08692079 +Pt 1.29791684 2.51768062 14.88127526 +Pt 4.1035333 2.5191395 14.89433824 +Pt 6.95731369 2.59501022 15.23217789 +Pt 2.71210377 4.94159988 14.88516007 +Pt 5.50959189 5.00139567 14.92036256 +Pt 8.34203538 4.95715366 14.9231265 +C 8.25066703 2.40192091 18.00482448 +C 5.91613262 3.33061938 18.01343533 +C 6.92308836 2.46702417 17.27782892 +H 8.08283718 2.14345707 19.06019343 +H 8.74568725 3.38389601 17.99181955 +H 8.93987164 1.67322619 17.57561083 +H 5.88318991 3.04189919 19.07385553 +H 6.2128845 4.38930895 17.97779686 +H 4.90724839 3.25720439 17.60282846 +H 6.38629825 1.26398461 17.23686287 +N 5.79671361 0.06252894 17.14028934 +C 4.70431165 -0.12604712 18.11409395 +H 5.09090923 0.00824006 19.13150056 +H 3.91196224 0.59816652 17.92551259 +H 4.28249463 -1.13309222 18.03023356 +H 6.55431469 -0.59007484 17.35677143 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 528, +label = "O=CC[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5034e-14,'m^2/(molecule*s)'), n=1.56612, Ea=(61.8274,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01733, dn = +|- 0.00221425, dEa = +|- 0.0139453 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02268829 1.63358905 12.61772761 +Pt 2.82736052 1.62750847 12.62829905 +Pt 5.66979346 1.63573593 12.56929799 +Pt 1.43082487 4.05930661 12.61937322 +Pt 4.2718972 4.11116753 12.63889569 +Pt 7.06859467 4.10868406 12.62085298 +Pt 2.86157772 6.56235169 12.63569131 +Pt 5.67009148 6.52799398 12.65893184 +Pt 8.47452636 6.5679705 12.64073061 +Pt -0.00268957 -0.00587165 15.06055804 +Pt 2.85809303 -0.04843894 15.09089887 +Pt 5.67963613 0.01756022 14.94255046 +Pt 1.43383012 2.58511178 15.08265366 +Pt 4.2637973 2.42882236 14.87494151 +Pt 7.08762387 2.43555881 14.86697773 +Pt 2.82903058 4.94089061 14.9406135 +Pt 5.66947944 4.82515032 15.13285144 +Pt 8.5398366 4.93247089 14.90219882 +O 4.07939869 5.82939116 18.54208918 +C 5.86188416 4.70361038 17.23919337 +C 5.04739264 5.73836013 17.86472379 +H 6.92134257 4.89749089 17.41771243 +H 5.55439537 3.72904381 17.62645573 +H 5.56289472 6.91790436 17.39047442 +C 1.55959289 2.30166809 18.17807688 +C 1.47164444 1.77194438 16.94886151 +C 1.42632321 0.43956302 16.43277836 +H 1.62345863 3.37096045 18.3396862 +H 1.57635012 1.65473122 19.05230948 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 529, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.31045e-13,'m^2/(molecule*s)'), n=1.23622, Ea=(151.105,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01967, dn = +|- 0.00250978, dEa = +|- 0.0158065 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02958159 1.61726211 12.61215959 +Pt 2.7955221 1.64535632 12.57227162 +Pt 5.63214683 1.64319666 12.57167909 +Pt 1.4170433 4.09519149 12.62699582 +Pt 4.23172641 4.11165532 12.6624273 +Pt 7.01574569 4.09685249 12.61488716 +Pt 2.81346208 6.54547893 12.62743682 +Pt 5.61839932 6.52934082 12.63336496 +Pt 8.46256533 6.53808531 12.5652687 +Pt -0.04084668 0.04282088 15.06126307 +Pt 2.79716135 0.04916733 14.87894439 +Pt 5.56808924 0.03232513 14.88384009 +Pt 1.30924334 2.4193471 14.9565982 +Pt 4.17028734 2.43902453 14.89597787 +Pt 6.99882019 2.43200946 14.92044988 +Pt 2.59232531 4.84262442 14.97383065 +Pt 5.65290787 4.9034986 15.13859623 +Pt 8.39361117 4.89914382 14.88065423 +O 6.76720053 3.24720401 18.27660926 +C 5.91260331 5.37094207 17.63806019 +C 5.79983903 3.98590411 18.16419154 +H 5.39411572 6.1241655 18.23118668 +H 6.92539286 5.68136365 17.39257198 +H 4.7889064 3.66542756 18.48157863 +N 3.22923308 5.34743921 16.96729695 +C 4.27597721 5.71476936 16.40582626 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 530, +label = "CC(C)[Pt] + O=[Pt] <=> CC(C)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.00308e-14,'m^2/(molecule*s)'), n=1.81111, Ea=(110.415,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03593, dn = +|- 0.00454825, dEa = +|- 0.0286448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03225095 1.63236779 12.65425653 +Pt 2.83005031 1.63530148 12.5677077 +Pt 5.69249613 1.63230098 12.655084 +Pt 1.39822713 4.07984069 12.56669027 +Pt 4.26147069 4.07958608 12.56654295 +Pt 7.07667856 4.06854905 12.62397673 +Pt 2.82975174 6.53425539 12.57522079 +Pt 5.63762864 6.57415427 12.65781938 +Pt 8.51572255 6.57451579 12.65788636 +Pt 0.02462211 -0.0901814 14.98912946 +Pt 2.82869649 -0.00960152 14.97067949 +Pt 5.63377029 -0.09054062 14.98986394 +Pt 1.41587425 2.40585979 14.87716132 +Pt 4.24161356 2.40542165 14.87754844 +Pt 7.07573897 2.64152633 15.13101285 +Pt 2.82921616 4.78747881 14.84928707 +Pt 5.65211527 4.91458689 14.92931121 +Pt 8.49799656 4.91528878 14.92925108 +C 8.33671012 2.78478874 17.91861413 +C 5.81924097 2.7872234 17.91948467 +C 7.07753881 2.42228445 17.17032489 +H 8.25219318 2.4831391 18.97069862 +H 8.48362025 3.8756661 17.90536716 +H 9.23461169 2.32542617 17.49755007 +H 5.90503926 2.489184 18.97242043 +H 5.67321743 3.87831954 17.90273971 +H 4.9207597 2.32729031 17.50066982 +H 7.07672904 1.11672836 16.90572009 +O 7.07679835 -0.06236582 16.49097309 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 531, +label = "CC(O)[Pt] + N[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.1984e-13,'m^2/(molecule*s)'), n=1.3659, Ea=(225.55,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03983, dn = +|- 0.00503161, dEa = +|- 0.031689 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *3 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0325519 1.59053724 12.66331618 +Pt 2.81291211 1.58876769 12.58322462 +Pt 5.67156088 1.59675198 12.67040057 +Pt 1.4002918 4.03855736 12.5853374 +Pt 4.22910294 4.03278188 12.61048975 +Pt 7.05837327 4.01560317 12.63787568 +Pt 2.83747588 6.49270722 12.64592189 +Pt 5.63367103 6.49045955 12.60931576 +Pt 8.48150803 6.48978204 12.56405931 +Pt -0.10015807 -0.15567622 14.98916131 +Pt 2.79367318 -0.10983379 14.90905076 +Pt 5.56059715 -0.12748768 14.93566121 +Pt 1.3931458 2.36072042 14.97044799 +Pt 4.16221764 2.33189905 14.94825312 +Pt 6.99488108 2.37497436 15.16525882 +Pt 2.75650466 4.75614206 14.96532856 +Pt 5.60366482 4.78765978 14.94706958 +Pt 8.45273523 4.81694332 14.91541161 +O 8.64953571 1.51771008 17.57902948 +C 6.15637773 1.92359424 18.09772895 +C 7.2032173 2.43276987 17.14497807 +H 5.31842651 2.62677127 18.03754987 +H 6.5229555 1.91372629 19.13004276 +H 5.75390472 0.94649794 17.82258174 +H 7.65614113 3.36438561 17.49075477 +H 9.30017848 1.90807837 16.73600551 +N 4.27781789 7.45464599 17.15643107 +H 3.46865391 7.10543924 17.67179241 +H 5.12285656 7.02217882 17.53592715 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 532, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.08934e-11,'m^2/(molecule*s)'), n=0.706551, Ea=(122.592,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02219, dn = +|- 0.00282784, dEa = +|- 0.0178096 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01102184 1.60559847 12.65652069 +Pt 2.84535444 1.61722901 12.5750668 +Pt 5.70269674 1.60996722 12.66079396 +Pt 1.41273095 4.060449 12.56509633 +Pt 4.27510354 4.05817004 12.56975872 +Pt 7.09222163 4.0455407 12.60889622 +Pt 2.84467768 6.51819375 12.59455402 +Pt 5.65233318 6.55709702 12.65928256 +Pt 8.52883817 6.55784797 12.65300915 +Pt 0.04032249 -0.10510576 15.05372793 +Pt 2.85388452 -0.04102012 14.96803745 +Pt 5.65916335 -0.10814983 15.03995217 +Pt 1.44167966 2.37713998 14.88755228 +Pt 4.27501046 2.37834112 14.91334483 +Pt 7.1086384 2.60342758 15.11110238 +Pt 2.85678655 4.7490063 14.85242912 +Pt 5.68442533 4.88877097 14.91563776 +Pt 8.52817065 4.88576005 14.91154396 +O 5.95851524 2.92617759 17.8241217 +C 8.29047875 2.83475725 18.01747088 +C 7.07940814 2.43994147 17.21292461 +H 9.17856171 2.29795974 17.68228321 +H 8.1089624 2.61325498 19.07514632 +H 8.47509488 3.91165695 17.92604848 +H 7.04637144 1.18600806 17.02511388 +H 5.17267528 2.69751279 17.28478544 +N 7.08884099 -0.09682667 16.49041488 +H 7.08652607 -0.90753605 17.12235508 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 533, +label = "O=CC[Pt] + [Pt]N=C <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.57301e-15,'m^2/(molecule*s)'), n=2.65671, Ea=(85.6859,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0212, dn = +|- 0.00270249, dEa = +|- 0.0170202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04160278 1.65657299 12.65203966 +Pt 2.86592705 1.68186578 12.57566399 +Pt 5.70389587 1.6856639 12.57937673 +Pt 1.44612248 4.12556335 12.56548469 +Pt 4.2949467 4.14582992 12.60709934 +Pt 7.08948673 4.16292585 12.63260325 +Pt 2.88193602 6.60278513 12.61882007 +Pt 5.68000924 6.58119493 12.68979512 +Pt 8.5337759 6.58339042 12.57351476 +Pt 0.07268508 0.19639137 15.09831076 +Pt 2.95338132 0.12775517 14.89260862 +Pt 5.73628935 0.12445111 14.91187379 +Pt 1.53889771 2.598619 14.93232366 +Pt 4.33845086 2.55091299 14.89961337 +Pt 7.17610962 2.59185026 14.90617817 +Pt 2.91151364 5.00819971 14.87356713 +Pt 5.79777308 4.9893968 15.09979603 +Pt 8.63034189 5.02722305 14.91768182 +O 5.65683403 3.47087481 18.89508677 +C 5.79879642 5.03826385 17.12538366 +C 5.15213971 3.95488759 17.88253675 +H 6.77408873 5.30038318 17.55077289 +H 5.02511207 6.1812966 17.27261191 +H 4.1617496 3.60221178 17.52536063 +N 0.17495395 -0.05786516 17.09981874 +C -0.17487864 0.67137492 18.08112558 +H -0.6733343 1.63242109 17.94924978 +H 0.01608634 0.32599236 19.09838967 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 534, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.74278e-18,'m^2/(molecule*s)'), n=2.11902, Ea=(198.365,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00852, dn = +|- 0.00109276, dEa = +|- 0.00688219 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00823464 1.69506414 12.56725308 +Pt 2.81635047 1.66136193 12.62432817 +Pt 5.640972 1.69791788 12.57599707 +Pt 1.4195028 4.13040493 12.57004777 +Pt 4.26065732 4.17279324 12.66986926 +Pt 7.03425174 4.16633751 12.63492177 +Pt 2.81112109 6.58387179 12.57056641 +Pt 5.64494683 6.55685913 12.68191439 +Pt 8.46710397 6.59367384 12.5839969 +Pt -0.08501433 0.17196433 14.8621645 +Pt 2.82510859 0.20604468 14.96180411 +Pt 5.62728816 0.13852143 14.88586495 +Pt 1.36300841 2.61703797 14.94224763 +Pt 4.20801959 2.60936575 14.91417548 +Pt 7.03818931 2.58020749 14.87166454 +Pt 2.76593173 5.04127297 14.94278565 +Pt 5.59745969 5.10919583 15.40557022 +Pt 8.48465346 5.02067676 14.8677896 +O 3.87015466 4.23851016 18.85868468 +C 4.97562773 3.47285565 18.31249201 +C 6.13046288 4.2966455 17.77318875 +H 4.53634446 2.84673197 17.53440482 +H 5.3731795 2.8080534 19.09291155 +H 6.66237694 4.8643281 18.53816955 +H 6.85758687 3.67040114 17.25643024 +H 4.06073769 4.44420068 19.7842949 +O 4.65134142 6.58488651 17.85611495 +O 6.7164617 7.01827572 17.17712988 +C 5.73109017 6.24336944 17.12790952 +H 4.07068329 5.79956265 18.00505046 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 535, +label = "CC[Pt] + C=C=C=[Pt] <=> CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.49408e-11,'m^2/(molecule*s)'), n=0.557359, Ea=(196.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01461, dn = +|- 0.00186844, dEa = +|- 0.0117674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05117418 1.6302469 12.64340933 +Pt 2.78770067 1.66406113 12.57125422 +Pt 5.61787201 1.66383154 12.59094762 +Pt 1.36221553 4.10618884 12.56798544 +Pt 4.22220663 4.13293959 12.64987524 +Pt 7.00476999 4.13194793 12.65078286 +Pt 2.79851229 6.5783147 12.63421764 +Pt 5.59508029 6.55351178 12.67129986 +Pt 8.44864361 6.55967865 12.57577302 +Pt -0.10232341 0.06613757 15.10695065 +Pt 2.75073411 0.06734692 14.88336596 +Pt 5.53351535 0.06123447 14.9116305 +Pt 1.32044859 2.53007139 14.91414124 +Pt 4.13198412 2.49646703 14.91391348 +Pt 6.97606653 2.51570375 14.92224291 +Pt 2.69849059 4.94101611 14.88960942 +Pt 5.58498837 4.93206641 15.193257 +Pt 8.4117146 4.96382528 14.93688853 +C 4.84159347 4.1565969 18.09965781 +C 5.54778572 5.11796968 17.1813109 +H 3.81820415 3.94853285 17.7819597 +H 4.82835784 4.55177245 19.12285593 +H 5.38733415 3.20416042 18.11331038 +H 6.49401147 5.50669264 17.5740799 +H 4.85713627 6.22011168 17.27625142 +C -1.34275577 0.69361043 19.23781482 +C -0.74016698 0.29382602 18.13218569 +C -0.17496142 -0.09764637 17.04444972 +H -0.91978271 1.46448441 19.87575918 +H -2.28830014 0.25766828 19.54985044 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 536, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.14102e-08,'m^2/(molecule*s)'), n=0.519141, Ea=(191.976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0164, dn = +|- 0.00209615, dEa = +|- 0.0132015 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,D} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01953806 1.61982577 12.67053551 +Pt 2.83699569 1.66787116 12.6434238 +Pt 5.63272641 1.62075228 12.64188209 +Pt 1.36884332 4.13917584 12.79951804 +Pt 4.1610746 4.06545253 12.55579751 +Pt 7.08778642 4.06277897 12.57984831 +Pt 2.82527206 6.53275234 12.66065899 +Pt 5.66148646 6.58554023 12.56737939 +Pt 8.48434722 6.50096613 12.66179317 +Pt 0.04524962 0.04942495 15.10722831 +Pt 2.85885328 0.05801863 14.92034837 +Pt 5.61769646 -0.05999981 14.94601542 +Pt 1.40658658 2.44236006 14.97350498 +Pt 4.21058491 2.42318679 15.23392685 +Pt 7.10001808 2.36333901 15.0333182 +Pt 2.74129841 4.86226212 15.2088263 +Pt 5.60082807 4.86225064 14.67912072 +Pt 8.34872632 4.88401252 15.37585652 +C 6.12747789 4.16672717 17.29066822 +C 7.39503707 4.82282773 17.0702005 +C 5.74254388 3.33624731 16.10104486 +H 5.93011414 3.79114166 18.30116481 +H 7.86142665 5.32255517 17.92288696 +N 4.30556678 5.69535601 16.10502418 +H 5.16887989 5.1166406 17.08817428 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 537, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23796e-07,'m^2/(molecule*s)'), n=0.5668, Ea=(194.319,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00816, dn = +|- 0.00104691, dEa = +|- 0.00659344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.06269342 1.66961618 12.60811366 +Pt 2.78451672 1.68577272 12.59165789 +Pt 5.59988318 1.64517832 12.57836438 +Pt 1.32457091 4.13730055 12.66132182 +Pt 4.20683417 4.13709468 12.65252131 +Pt 7.01354909 4.10140382 12.64390607 +Pt 2.76585831 6.5700271 12.62184943 +Pt 5.63449065 6.56569872 12.68005334 +Pt 8.42814491 6.53908864 12.63454164 +Pt -0.09111431 0.04650761 14.95421273 +Pt 2.7172305 0.12974882 15.0156346 +Pt 5.60741096 -0.09785119 14.97132819 +Pt 1.32502709 2.48528617 14.94070754 +Pt 4.13457824 2.60113428 14.97961922 +Pt 7.01405258 2.31983577 14.94727883 +Pt 2.72383281 4.94501633 14.93551791 +Pt 5.55235357 5.11282286 15.08636135 +Pt 8.36719432 4.76660562 15.11378606 +C 6.00613133 4.10590368 17.03729526 +C 7.08524212 4.97951317 16.64782831 +C 5.79110312 2.84416141 16.39248315 +H 5.39252095 4.38352481 17.89549301 +H 7.29154137 5.81083463 17.3213723 +N 4.32702732 0.84908032 16.12366636 +H 4.97585776 1.63075445 16.81712899 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 538, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.9812e-16,'m^2/(molecule*s)'), n=2.4711, Ea=(43.158,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01891, dn = +|- 0.00241298, dEa = +|- 0.0151969 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01863369 1.60181186 12.57234444 +Pt 2.80502158 1.59716621 12.57849549 +Pt 5.64910719 1.59896882 12.57443185 +Pt 1.41891015 4.05977372 12.6509833 +Pt 4.22485598 4.06510417 12.66586598 +Pt 7.01818783 4.0600505 12.65210384 +Pt 2.81076933 6.48524168 12.63258457 +Pt 5.63399456 6.48175217 12.63347559 +Pt 8.47152709 6.49912911 12.5841514 +Pt -0.04296001 -0.07588093 14.9339431 +Pt 2.79903359 -0.08039697 14.92115289 +Pt 5.60017841 -0.07373119 14.92013515 +Pt 1.35157692 2.30347483 14.94503468 +Pt 4.20994411 2.33509226 14.88827406 +Pt 7.04916713 2.31443242 14.93941769 +Pt 2.70849199 4.77841661 15.05199897 +Pt 5.68611975 4.79730209 15.13721849 +Pt 8.43708776 4.79908037 14.91661653 +O 6.15767403 5.81129057 17.89925028 +C 5.61549432 4.78887086 17.17460693 +H 5.91981371 3.85178822 17.65220216 +H 4.30999757 4.83042754 17.20144628 +H 5.98113439 6.65803541 17.44601585 +O 2.30745339 5.72706228 17.93394552 +N 2.96547971 4.77893355 17.11689072 +H 2.68410035 3.8889819 17.54211845 +H 2.35702336 6.55825795 17.41821215 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 539, +label = "OCC[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.44136e-11,'m^2/(molecule*s)'), n=0.846402, Ea=(156.582,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04996, dn = +|- 0.00628143, dEa = +|- 0.0395603 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01416363 1.64067705 12.61534249 +Pt 2.80858009 1.65062178 12.5938703 +Pt 5.63773619 1.62728323 12.64271508 +Pt 1.40608458 4.10038053 12.6129855 +Pt 4.23994427 4.10464174 12.62978079 +Pt 7.04684818 4.10893662 12.60179197 +Pt 2.80495182 6.55828763 12.59582255 +Pt 5.64890377 6.54523883 12.63201044 +Pt 8.48852571 6.5706347 12.64700577 +Pt -0.03384638 0.06316857 14.98577148 +Pt 2.78815453 0.04589569 14.95529405 +Pt 5.57499395 0.05763174 15.11778564 +Pt 1.36029494 2.49105219 14.94766737 +Pt 4.19202823 2.47496898 14.93649803 +Pt 7.03619211 2.504936 14.93867677 +Pt 2.76455424 4.91249821 14.97943672 +Pt 5.65520768 4.92012448 15.05206456 +Pt 8.43332985 4.92595685 14.93927934 +O 5.28464936 3.7855287 19.66275537 +C 4.67165101 3.99081222 18.37439816 +C 5.39749649 5.10066177 17.63998984 +H 3.63390432 4.25465373 18.58951767 +H 4.67542672 3.06813713 17.78142403 +H 5.4888388 6.03835172 18.19330275 +H 6.39566363 4.79301185 17.31157462 +H 6.17683199 3.43587413 19.52464721 +C 10.62312613 6.94666654 17.06726116 +C 11.72752868 6.30852616 16.37315304 +H 10.84397152 7.87111116 17.60377297 +H 9.92890533 6.29543624 17.60049167 +H 12.7573073 5.71902549 16.9171108 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 540, +label = "COCO[Pt] + CC[Pt] <=> CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.87604e-17,'m^2/(molecule*s)'), n=1.72532, Ea=(74.9478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02115, dn = +|- 0.00269641, dEa = +|- 0.0169819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {18,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0638104 1.60013458 12.65540163 +Pt 2.87513087 1.64017433 12.57314892 +Pt 5.72334813 1.64170291 12.58047872 +Pt 1.44901238 4.08987145 12.56853618 +Pt 4.30415842 4.10346358 12.59177286 +Pt 7.1061605 4.11032362 12.64031535 +Pt 2.89578166 6.55881285 12.61950239 +Pt 5.6911632 6.54734374 12.68743834 +Pt 8.54436947 6.54480428 12.58184176 +Pt 0.1122523 0.09315504 15.20169779 +Pt 2.97908307 0.04493087 14.90930118 +Pt 5.76938142 0.03361623 14.92617611 +Pt 1.56813942 2.51047975 14.92964835 +Pt 4.36868666 2.46331832 14.87457337 +Pt 7.23119665 2.47055173 14.92005625 +Pt 2.93401986 4.93310881 14.86536412 +Pt 5.84366493 4.88008654 15.00449196 +Pt 8.65863409 4.94568417 14.94272271 +O 5.56215033 4.31566707 19.33270914 +O 5.66560177 5.11320705 17.18956582 +C 5.19303278 4.04976278 17.99385083 +C 5.3734319 3.16872536 20.17072683 +H 4.09514936 3.9503144 17.90914797 +H 5.66836701 3.12335898 17.6349907 +H 5.64985119 3.47086402 21.17900272 +H 6.01599339 2.33716476 19.84849311 +H 4.32853231 2.83230975 20.166943 +C 0.62166017 0.90702995 18.13062529 +C -0.01850643 -0.08343146 17.19473454 +H 0.08561145 1.86798551 18.10598931 +H 1.67330066 1.09600824 17.90402579 +H 0.55053742 0.52573362 19.15895296 +H -1.02557353 -0.37064422 17.51918126 +H 0.7212559 -1.25462723 17.22078741 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 541, +label = "C=CC[Pt] + O=C=C[Pt] <=> C=CC=[Pt] + C=C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.6607e-14,'m^2/(molecule*s)'), n=1.66796, Ea=(139.686,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01971, dn = +|- 0.00251406, dEa = +|- 0.0158335 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {14,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02402411 1.65538974 12.66454014 +Pt 2.79810204 1.64251054 12.59733661 +Pt 5.6733863 1.64563905 12.6111892 +Pt 1.40501954 4.06194901 12.64849567 +Pt 4.23097659 4.09769871 12.58411262 +Pt 7.06608015 4.06740251 12.64589876 +Pt 2.85868782 6.55582633 12.65552955 +Pt 5.62809012 6.55627606 12.62816931 +Pt 8.4913922 6.52701822 12.56138757 +Pt -0.0273176 0.00847059 15.10681881 +Pt 2.86195343 -0.02442257 14.89368822 +Pt 5.63020162 -0.02409786 14.89466898 +Pt 1.44205731 2.46357337 15.1104779 +Pt 4.23024587 2.46782749 14.86745086 +Pt 7.02230406 2.48715482 15.12509164 +Pt 2.80597365 4.8942654 14.95567563 +Pt 5.63587771 4.9150441 14.91689816 +Pt 8.48919912 4.92377558 14.94163038 +C 5.85562337 2.18444151 17.93854987 +C 7.06010475 2.43937266 17.15671921 +C 5.48997608 2.97188548 18.97158199 +H 5.21597461 1.35761763 17.64377524 +H 7.69567061 3.22805265 17.57052718 +H 7.81952435 1.41836219 17.2414325 +H 4.55133072 2.81068381 19.48852208 +H 6.10186871 3.81089498 19.28867388 +O 2.10087962 2.04152381 17.91379456 +C 0.42003114 0.57981024 16.94466863 +C 1.44162157 1.67059263 16.96652424 +H 0.40528503 -0.11664406 17.79038571 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 542, +label = "CC(O)[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.17147e-09,'m^2/(molecule*s)'), n=-0.319831, Ea=(147.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0113, dn = +|- 0.00144731, dEa = +|- 0.00911512 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01163021 1.63384373 12.60592654 +Pt 2.81520215 1.64699445 12.60886189 +Pt 5.64285085 1.63344949 12.60371006 +Pt 1.3836709 4.09170518 12.57323182 +Pt 4.25481996 4.09170431 12.57527019 +Pt 7.0681964 4.15836087 12.55349464 +Pt 2.81686265 6.55542753 12.62071355 +Pt 5.61425752 6.58981715 12.70414205 +Pt 8.51307601 6.59238448 12.70763075 +Pt -0.01758128 -0.02526876 15.11862235 +Pt 2.79959443 0.01163079 14.99811172 +Pt 5.62379028 -0.02376167 15.12387644 +Pt 1.3798364 2.45146609 14.95618059 +Pt 4.21422011 2.44365573 14.95098822 +Pt 7.04417378 2.57009449 14.78650125 +Pt 2.80301869 4.81015745 14.84112377 +Pt 5.63288035 4.90692451 14.96717452 +Pt 8.46069806 4.90836659 14.97130027 +O 8.58693679 2.21758962 18.49222289 +C 6.2787527 2.2181816 19.1885764 +C 7.28029292 2.25093691 18.0768113 +H 5.2711107 2.14100162 18.77298425 +H 6.33882375 3.14471431 19.7732171 +H 6.45597047 1.3842874 19.87171771 +H 7.08507986 2.97410363 17.26595781 +H 9.1675362 2.4043448 17.7263289 +N 7.04970773 0.08835568 16.61445363 +C 7.06157433 -0.89167937 17.73114271 +H 6.13127024 -0.80654331 18.30072446 +H 7.15172934 -1.90870516 17.343517 +H 7.91766705 -0.68060948 18.38063221 +H 7.08829558 1.16950333 17.27144429 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 543, +label = "CC#[Pt] + vacantX <=> C[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.33892e-06,'m^2/(molecule*s)'), n=0.3954, Ea=(182.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05946, dn = +|- 0.00744144, dEa = +|- 0.046866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05643246 1.6050361 12.62026835 +Pt 2.82057382 1.61590751 12.68507041 +Pt 5.6208222 1.61466915 12.64499859 +Pt 1.38130454 4.04783115 12.57246463 +Pt 4.22331437 4.04192897 12.64034616 +Pt 7.02897983 4.04471326 12.62501809 +Pt 2.79895647 6.51027468 12.57536763 +Pt 5.61885697 6.48465732 12.62119601 +Pt 8.45393434 6.51021966 12.5744487 +Pt -0.09210748 -0.07409784 14.94704211 +Pt 2.73107626 -0.10782125 14.93108864 +Pt 5.58038829 -0.10909856 14.89143891 +Pt 1.28906909 2.38537417 14.9335987 +Pt 4.00342372 2.29329934 15.15973239 +Pt 7.08651411 2.32433588 15.07767197 +Pt 2.71684567 4.85617784 14.87796489 +Pt 5.5794002 4.94335181 15.08047494 +Pt 8.44166022 4.85177723 14.891194 +C 4.40672285 2.58659049 17.39681086 +C 5.57083872 3.19466763 15.8299662 +H 3.71467864 3.38022208 17.65549672 +H 4.052631 1.57881991 17.61198761 +H 5.37011846 2.72723877 17.88572437 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 544, +label = "[Pt]CCC#[Pt] + CO[Pt] <=> [Pt]=CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.06489e-12,'m^2/(molecule*s)'), n=0.55042, Ea=(100.483,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01202, dn = +|- 0.00153905, dEa = +|- 0.0096929 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0297234 1.66696809 12.58905831 +Pt 2.83185922 1.65813948 12.61277481 +Pt 5.63704668 1.65281785 12.61236954 +Pt 1.42064722 4.09843775 12.63042421 +Pt 4.23121697 4.09848252 12.69680687 +Pt 7.01707346 4.08081258 12.66506164 +Pt 2.81538778 6.5327145 12.5828495 +Pt 5.64587915 6.50826559 12.61293926 +Pt 8.46712174 6.53336486 12.56560672 +Pt -0.00949814 0.00472079 14.85058486 +Pt 2.8133694 0.01138834 14.89533996 +Pt 5.61312924 -0.04531265 14.85919784 +Pt 1.38621896 2.40156238 14.94817351 +Pt 4.17986609 2.39864807 15.09017324 +Pt 7.12837446 2.35732234 15.07382662 +Pt 2.71711232 4.87456552 14.99532502 +Pt 5.66632734 4.96998578 15.22450419 +Pt 8.44508356 4.89382086 14.88641602 +C 5.725472 3.5400896 17.60041883 +C 5.53446579 5.01151882 17.26075518 +C 5.67780896 3.06647204 16.1675938 +H 4.93191874 3.09520128 18.21503758 +H 6.69071769 3.31119686 18.07353895 +H 6.16089182 5.73471515 17.7883993 +H 4.0071725 5.25553723 17.315527 +O 2.92224071 5.31372753 17.20102759 +C 2.19287068 4.62490499 18.23633168 +H 2.35065511 3.54228645 18.18793215 +H 2.51426058 5.01170465 19.20824652 +H 1.13117772 4.83975684 18.09750992 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 545, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48757e-12,'m^2/(molecule*s)'), n=1.18792, Ea=(104.696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03177, dn = +|- 0.00402907, dEa = +|- 0.025375 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01653643 1.61767626 12.64652466 +Pt 2.82164048 1.65305837 12.57285017 +Pt 5.653893 1.65517628 12.58833798 +Pt 1.40459495 4.10496855 12.56188367 +Pt 4.25614747 4.12225457 12.64681364 +Pt 7.04257104 4.12313277 12.63403712 +Pt 2.83874087 6.56989081 12.64324225 +Pt 5.62514229 6.54519323 12.6882736 +Pt 8.48418844 6.55582864 12.57340994 +Pt 0.00945532 0.04627375 15.14496271 +Pt 2.842173 0.03683572 14.89379167 +Pt 5.62046577 0.04093823 14.91837873 +Pt 1.40931367 2.52222862 14.89000132 +Pt 4.21477133 2.47537564 14.91184225 +Pt 7.04531144 2.51468051 14.92064205 +Pt 2.77988484 4.93094667 14.90749949 +Pt 5.63078674 4.89611425 15.21281112 +Pt 8.48682573 4.94888736 14.91062296 +O 6.85838973 4.973456 17.89693223 +C 4.69376007 4.04402728 18.06013736 +C 5.60603911 4.99177933 17.30598879 +H 3.65829451 4.15760874 17.73767258 +H 5.00108498 3.00761177 17.89781324 +H 4.76463603 4.25958912 19.13273194 +H 7.47885957 5.50109162 17.35999327 +C 0.01669855 0.08621889 17.05041321 +H -0.8329592 -0.28808628 17.62361423 +H 0.74089295 0.68679266 17.60301855 +H 0.90431612 -1.29638764 17.36871928 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 546, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.13821e-16,'m^2/(molecule*s)'), n=1.12308, Ea=(211.825,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01581, dn = +|- 0.00202099, dEa = +|- 0.0127281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0490072 1.68122922 12.63754116 +Pt 2.93325259 1.68528996 12.64721226 +Pt 5.71239185 1.67609255 12.64977876 +Pt 1.49246978 4.10708987 12.58425657 +Pt 4.32122417 4.05429974 12.68991887 +Pt 7.14485349 4.10432621 12.58719874 +Pt 2.90917421 6.54376372 12.57316943 +Pt 5.71642138 6.58134259 12.5525937 +Pt 8.56012891 6.56552991 12.56181749 +Pt 0.16907842 0.05407764 14.93563381 +Pt 2.98045054 0.05165484 14.85747039 +Pt 5.8347342 0.02973555 14.85189384 +Pt 1.59884896 2.52721407 14.94026616 +Pt 4.42884271 2.56555032 15.45994843 +Pt 7.2840804 2.48560711 14.97029013 +Pt 2.97498316 4.97856227 14.94567785 +Pt 5.81462639 5.03007425 14.84854335 +Pt 8.66673558 4.97123515 14.88741214 +O 6.68401565 2.87030062 17.12746452 +C 4.92836211 4.1964308 18.08161608 +C 5.46718138 4.11126518 19.51886129 +C 5.44112553 3.09513967 17.15425726 +H 3.83847566 4.22481825 18.05731664 +H 5.27620217 5.13239095 17.62083997 +H 6.55607892 4.03143236 19.52181809 +H 5.18469404 5.01321953 20.06622138 +H 5.05657914 3.25441692 20.05704566 +O 2.9723677 0.51571739 19.39551071 +C 3.01025378 1.34534147 18.21129338 +C 4.44098734 1.40049219 17.70720511 +H 2.64323623 2.31966334 18.53730163 +H 2.32614043 0.96006216 17.44821013 +H 4.76847479 0.48851074 17.20824095 +H 5.11634187 1.56571553 18.54828411 +H 3.1873729 -0.3924429 19.13463353 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 547, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43124e-14,'m^2/(molecule*s)'), n=1.76745, Ea=(141.525,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0259, dn = +|- 0.00329481, dEa = +|- 0.0207506 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02347943 1.59490975 12.66106681 +Pt 2.83511923 1.63090052 12.57674388 +Pt 5.66963875 1.64932936 12.57358348 +Pt 1.46046925 4.08406664 12.66083718 +Pt 4.26231563 4.10468494 12.64758243 +Pt 7.08290175 4.08227121 12.6264172 +Pt 2.83022318 6.53799933 12.57435224 +Pt 5.65370137 6.51347634 12.64689784 +Pt 8.48390016 6.52319276 12.57296023 +Pt -0.0568826 0.06283551 14.98171678 +Pt 2.80670096 0.01975238 14.89779267 +Pt 5.569918 0.05056072 14.8544776 +Pt 1.41580429 2.44908879 14.97449765 +Pt 4.21526735 2.45980144 14.89875971 +Pt 7.08720009 2.42646092 14.95322164 +Pt 2.74672701 4.91801392 14.98226034 +Pt 5.82455656 4.80802032 15.03160382 +Pt 8.51838863 4.90356248 14.95253374 +C 5.6689845 4.89908695 17.01466784 +H 6.37202999 5.5457999 17.54283752 +H 5.46302314 3.96708976 17.54429297 +H 4.48280053 5.5835825 16.8841897 +O 3.50285097 6.14926702 16.49586109 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 548, +label = "OC[Pt] + C=C[Pt] <=> C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31152e-13,'m^2/(molecule*s)'), n=1.4036, Ea=(83.3317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02798, dn = +|- 0.0035548, dEa = +|- 0.0223881 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00862725 1.59113628 12.64872301 +Pt 2.8182921 1.59424747 12.63994798 +Pt 5.66365229 1.6039497 12.58873685 +Pt 1.40976769 4.02849805 12.64579414 +Pt 4.22757603 4.05465517 12.57802834 +Pt 7.0939655 4.05250694 12.58541014 +Pt 2.84800378 6.52427819 12.65245388 +Pt 5.66215137 6.51381356 12.61283975 +Pt 8.47913077 6.51950256 12.64706591 +Pt 0.00892404 -0.11531156 15.10463485 +Pt 2.82571902 -0.08939364 15.08463731 +Pt 5.65805118 -0.06985582 14.9548076 +Pt 1.40450145 2.48313113 15.09346434 +Pt 4.24854257 2.37276198 14.91286235 +Pt 7.06485633 2.36762376 14.92687623 +Pt 2.82384438 4.84393068 14.95529542 +Pt 5.65329634 4.76234732 14.8592502 +Pt 8.47193615 4.84419426 14.98755594 +O 7.48196227 5.18942848 18.07752786 +C 6.20070052 5.3033723 18.24612435 +H 5.89507352 5.64263371 19.22957409 +H 5.50912094 4.82650956 17.55018914 +H 7.72504121 4.92361048 17.11882216 +C 1.40957444 1.65386787 17.02091347 +C 1.42740332 0.25839338 16.53166894 +H 2.30930524 1.96732644 17.55734179 +H 0.49958522 1.94444199 17.55349866 +H 1.4814368 -0.56381169 17.33866293 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 549, +label = "NC[Pt] + vacantX <=> CN[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23887e-11,'m^2/(molecule*s)'), n=0.700988, Ea=(257.44,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02074, dn = +|- 0.00264457, dEa = +|- 0.0166554 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0081824 1.6132593 12.64961648 +Pt 2.82503483 1.63973743 12.58185442 +Pt 5.66254912 1.63369037 12.60790275 +Pt 1.40052755 4.07721202 12.57145314 +Pt 4.25284788 4.08703977 12.60739164 +Pt 7.06762138 4.08346685 12.61702608 +Pt 2.84877332 6.55283173 12.64113989 +Pt 5.64812467 6.53265767 12.62754459 +Pt 8.50151512 6.5281488 12.57896774 +Pt 0.00083187 -0.01817113 15.08768557 +Pt 2.86837888 0.01502241 14.87702819 +Pt 5.64377792 0.00484518 14.94176485 +Pt 1.40007278 2.45618361 14.93894513 +Pt 4.23558855 2.45082194 14.93902229 +Pt 7.05580882 2.45895758 14.96568584 +Pt 2.77898648 4.87724276 14.8777864 +Pt 5.64779731 4.90532809 15.01289035 +Pt 8.47678102 4.89793126 14.94161695 +N 4.67368356 6.97875347 17.16161127 +C 5.15557128 5.6372885 17.43431414 +H 6.19079828 5.45527215 17.70324657 +H 4.43594045 4.82955399 17.36061921 +H 5.42145295 7.62932454 17.41488672 +H 4.48019916 6.33214494 18.29472164 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 550, +label = "CC(C)[Pt] + COCO[Pt] <=> CC(C)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.04885e-12,'m^2/(molecule*s)'), n=-0.227042, Ea=(44.1115,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0399, dn = +|- 0.0050403, dEa = +|- 0.0317437 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {21,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {11,S} {18,S} {19,S} {20,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +13 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {21,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {13,S} +21 *5 X u0 p0 c0 {14,D} + +55 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00898771 1.62229135 12.68821604 +Pt 2.86370868 1.62409697 12.57231108 +Pt 5.71915429 1.63680734 12.61995465 +Pt 1.44370066 4.07489854 12.57052834 +Pt 4.28805057 4.08238537 12.57520561 +Pt 7.12252379 4.03504619 12.66080919 +Pt 2.87237183 6.53455905 12.5921723 +Pt 5.67322768 6.54251441 12.63773679 +Pt 8.50832473 6.52454023 12.56579188 +Pt 0.14955188 -0.05409231 14.99968983 +Pt 2.96085817 0.00928047 14.9397822 +Pt 5.73379004 -0.0092864 14.85982612 +Pt 1.52199725 2.45934237 14.89784094 +Pt 4.3198103 2.44913291 14.88783377 +Pt 7.1440174 2.51560218 15.23771551 +Pt 2.91512974 4.87466254 14.88194711 +Pt 5.77327035 4.8855729 14.92768911 +Pt 8.60790914 4.93453471 14.919953 +C 8.02171121 3.3527506 18.03846796 +C 5.82248583 2.13976222 17.98067852 +C 7.1376994 2.39081803 17.27363347 +H 7.57097104 4.35720051 18.05180551 +H 9.02850624 3.44186685 17.62777786 +H 8.09663888 3.02414476 19.08442402 +H 5.27026848 1.29130717 17.57308866 +H 6.00466122 1.95198553 19.04769686 +H 5.17729583 3.02822552 17.91327929 +H 7.76627344 1.17923466 17.21088648 +O -0.08702276 -0.50778137 19.38288609 +O -0.24605989 0.06449138 17.13179026 +C 0.63871605 -0.29238584 18.20342692 +C -0.89665971 -1.70022024 19.36733822 +H 1.18008486 -1.19188814 17.87750096 +H 1.33919178 0.5234501 18.41546873 +H -1.38184075 -1.74994256 20.34063662 +H -0.26698997 -2.58611287 19.2219537 +H -1.65256667 -1.65887307 18.57622003 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 551, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.47863e-08,'m^2/(molecule*s)'), n=0.506014, Ea=(113.381,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02006, dn = +|- 0.00255841, dEa = +|- 0.0161128 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00996797 1.65329933 12.61592001 +Pt 2.82590265 1.64956329 12.60951635 +Pt 5.66993565 1.64358975 12.58792635 +Pt 1.41585114 4.05485695 12.63113173 +Pt 4.27523283 4.11049966 12.64912082 +Pt 7.05541599 4.11119136 12.66552561 +Pt 2.83871235 6.54089473 12.58907198 +Pt 5.66605107 6.52515981 12.64814211 +Pt 8.49256192 6.53781962 12.59343016 +Pt -0.05818167 0.0292281 14.95589029 +Pt 2.90777311 0.02775452 14.95858244 +Pt 5.67055616 0.0285651 14.91313949 +Pt 1.42235341 2.49567112 15.1765303 +Pt 4.28112493 2.4966636 14.91390393 +Pt 7.06046393 2.49591695 14.94255745 +Pt 2.80993946 4.92240822 14.92077335 +Pt 5.66196259 4.91618432 15.24462504 +Pt 8.52620341 4.92051764 14.93900597 +C 4.67362769 4.45504288 18.11368835 +C 5.73290544 5.02233291 17.21646565 +H 3.65706483 4.71822286 17.8152409 +H 4.74047433 3.35527877 18.12255437 +H 4.84107106 4.78862326 19.14590378 +H 6.74933152 4.90901731 17.61154731 +O 1.41689473 0.37085374 17.41313998 +C 1.43197903 0.73245682 16.1712762 +H 1.41412551 -0.76610423 17.39287541 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 552, +label = "CC(O)=[Pt] + vacantX <=> C[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.91724e-07,'m^2/(molecule*s)'), n=0.396219, Ea=(165.488,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05986, dn = +|- 0.00749047, dEa = +|- 0.0471748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00752012 1.64559629 12.71919979 +Pt 2.83678528 1.61014695 12.55791425 +Pt 5.72102439 1.63655865 12.61829886 +Pt 1.46644854 4.06519224 12.57379119 +Pt 4.30431047 4.08283802 12.61679773 +Pt 7.10757751 4.05590565 12.64479261 +Pt 2.8792975 6.52491683 12.58438492 +Pt 5.68968194 6.48967822 12.65442362 +Pt 8.52162986 6.53445663 12.56051959 +Pt 0.09858149 -0.04984449 14.96570595 +Pt 2.92201584 -0.01797542 14.90989611 +Pt 5.76438323 -0.04653645 14.86232932 +Pt 1.53879161 2.40485872 14.96380194 +Pt 4.26727288 2.39452068 14.84167097 +Pt 7.23914008 2.40872636 15.31190751 +Pt 2.92998426 4.865042 14.9410389 +Pt 5.73646815 4.86822545 15.12674391 +Pt 8.65969253 4.9114202 14.844264 +O 7.38988738 4.64705764 17.48388938 +C 6.29798621 2.31546982 17.50303973 +C 6.79768671 3.95627076 16.49374262 +H 5.84583386 1.37424489 17.19438036 +H 7.14164461 2.15483659 18.1707264 +H 5.52167458 2.93672441 17.94586939 +H 8.01299359 4.08870551 17.98515536 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 553, +label = "O=CC[Pt] + [Pt]C#N <=> O=CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.81068e-14,'m^2/(molecule*s)'), n=1.85846, Ea=(146.774,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02908, dn = +|- 0.0036928, dEa = +|- 0.0232571 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01727145 1.66466974 12.59611895 +Pt 2.80802469 1.65146855 12.60083587 +Pt 5.64572022 1.64962577 12.5810601 +Pt 1.39160934 4.05154684 12.65656008 +Pt 4.25167033 4.12390743 12.64315086 +Pt 7.03509367 4.11789131 12.65256782 +Pt 2.78832428 6.53828281 12.56543557 +Pt 5.64559607 6.54077699 12.63903758 +Pt 8.454659 6.55702384 12.62805832 +Pt -0.11281581 0.03349823 14.83548454 +Pt 2.87431593 0.01801008 14.97850972 +Pt 5.64582749 0.05719389 14.94089852 +Pt 1.38512306 2.54793623 15.08183346 +Pt 4.22372131 2.50384704 14.88755925 +Pt 7.0304199 2.49817722 14.93353793 +Pt 2.7801577 4.96326654 14.93607923 +Pt 5.63628688 4.95985596 15.17529134 +Pt 8.48713083 4.94629189 14.94458561 +O 4.64429556 4.49169211 19.09106939 +C 5.72608511 5.21219023 17.1427251 +C 4.53304225 5.03712748 18.00302447 +H 6.66377111 4.89966915 17.61514702 +H 5.99847178 6.70176953 17.26626139 +H 3.56129642 5.41539485 17.63092522 +N 1.45482483 1.56037447 17.01081832 +C 1.9723489 0.4820314 16.73353507 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 554, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00396698,'m^2/(molecule*s)'), n=-1.32785, Ea=(234.499,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03213, dn = +|- 0.00407432, dEa = +|- 0.02566 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *4 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {11,T} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01869025 1.62559432 12.6223992 +Pt 2.83003741 1.599367 12.60395051 +Pt 5.67806307 1.6513104 12.63088797 +Pt 1.44555236 4.08804485 12.56063744 +Pt 4.29430612 4.08343204 12.63001193 +Pt 7.09607423 4.08146513 12.63910055 +Pt 2.85928623 6.53678829 12.5694226 +Pt 5.70975336 6.50536857 12.72631133 +Pt 8.47030184 6.56351642 12.64672535 +Pt 0.037659 -0.01028759 14.95717172 +Pt 2.85511101 -0.06701621 15.23656985 +Pt 5.76753346 -0.00458957 14.88750965 +Pt 1.4342368 2.47657853 14.85957867 +Pt 4.23456569 2.45779561 14.9241471 +Pt 7.18417934 2.47545791 15.09303923 +Pt 2.90301239 4.94019774 14.90148139 +Pt 5.77597364 4.84163475 15.1931921 +Pt 8.63602828 4.92873089 14.87677432 +C 5.50297812 2.86700668 17.51366185 +C 6.48384929 3.58811197 16.71545504 +C 4.44291124 2.37188942 16.82538846 +H 5.64604549 2.73946624 18.58584479 +H 7.29875263 4.02026951 17.29565723 +C 3.06652743 -0.62173883 18.26972176 +C 3.08792438 0.10828801 19.62157944 +C 3.01465154 0.25417351 17.0716097 +H 3.95674911 -1.26391669 18.16542987 +H 2.20186754 -1.29552888 18.20522795 +H 2.20245157 0.73553953 19.74124389 +H 3.97417513 0.7391537 19.71647722 +H 3.10235986 -0.61816393 20.43676959 +H 3.49950131 1.42963947 17.25632209 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 555, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.45479e-08,'m^2/(molecule*s)'), n=0.657144, Ea=(120.787,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03371, dn = +|- 0.00427184, dEa = +|- 0.026904 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *4 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *2 H u0 p0 c0 {10,S} +10 *4 X u0 p0 c0 {9,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01329676 1.69129682 12.59801283 +Pt 2.83562491 1.63689835 12.59693947 +Pt 5.69813193 1.63196222 12.60576861 +Pt 1.47703681 4.11350883 12.70506137 +Pt 4.25167412 4.07874453 12.63690094 +Pt 7.07462048 4.10004561 12.67598996 +Pt 2.84901509 6.50823817 12.62297722 +Pt 5.67820358 6.52500032 12.5950205 +Pt 8.50742981 6.53322603 12.58622264 +Pt 0.01220467 0.06654656 14.84128488 +Pt 2.86247278 -0.03310718 14.92892469 +Pt 5.68480773 -0.0864822 14.9111796 +Pt 1.41363826 2.38910786 14.95977169 +Pt 4.24713128 2.30948756 14.93631534 +Pt 7.14594658 2.40240471 15.19410289 +Pt 2.84327068 4.82478141 15.23113406 +Pt 5.67477115 4.97129743 15.0452463 +Pt 8.52495745 4.88678667 14.95336454 +C 5.0364843 3.76651874 17.38736142 +C 4.40213864 5.01281065 16.73022978 +C 5.5824447 3.17332909 16.10394758 +H 4.35126745 3.10423472 17.92842635 +H 5.83565254 4.0851437 18.0671037 +H 4.42615784 5.92967816 17.314887 +H 2.83269394 4.82416509 16.85125625 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 556, +label = "CCC[Pt] + O=[Pt] <=> CCC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.67844e-13,'m^2/(molecule*s)'), n=1.80287, Ea=(121.92,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0309, dn = +|- 0.00392072, dEa = +|- 0.0246926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 O u0 p2 c0 {13,D} +13 *2 X u0 p0 c0 {12,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *3 C u0 p0 c0 {4,S} {12,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {6,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00957579 1.61255171 12.65813487 +Pt 2.8499016 1.61873244 12.57405394 +Pt 5.70738621 1.61724771 12.65304705 +Pt 1.41966783 4.06066176 12.56815254 +Pt 4.27833392 4.06130134 12.57023398 +Pt 7.09605119 4.05876822 12.61851945 +Pt 2.84753903 6.51802071 12.57425198 +Pt 5.65598498 6.55482156 12.6580389 +Pt 8.5343662 6.55849387 12.65417376 +Pt 0.05899251 -0.12387052 14.99384206 +Pt 2.85932865 -0.0419732 14.96794977 +Pt 5.6616728 -0.11205153 14.98145113 +Pt 1.4587566 2.38079911 14.89235712 +Pt 4.28089923 2.38173029 14.89997216 +Pt 7.13070443 2.61729107 15.08129266 +Pt 2.86732736 4.7629632 14.85099912 +Pt 5.68678199 4.88110855 14.93835845 +Pt 8.54342336 4.89091513 14.9257712 +C 8.23043221 2.83964514 17.98225339 +C 7.99944552 2.42239845 19.44803422 +C 7.09394772 2.42953828 17.08522873 +H 8.32783529 3.93787596 17.93196915 +H 9.18349817 2.43470085 17.62250849 +H 7.09680411 2.88671744 19.85290952 +H 8.84606742 2.73295777 20.06454701 +H 7.89621673 1.33812194 19.53496374 +H 6.11466344 2.67799019 17.51083446 +H 7.0890431 1.09899233 16.88788187 +O 7.08970719 -0.06887717 16.49156149 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 557, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> C=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.84212e-06,'m^2/(molecule*s)'), n=-0.406101, Ea=(134.081,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01691, dn = +|- 0.00216104, dEa = +|- 0.0136101 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03380523 1.69215185 12.64379295 +Pt 2.86171306 1.658165 12.53589585 +Pt 5.77592239 1.65027331 12.61624605 +Pt 1.50869383 4.15085966 12.61620193 +Pt 4.29566625 4.18525831 12.59095009 +Pt 7.14501902 4.14847187 12.64512382 +Pt 2.85057624 6.57898145 12.8231708 +Pt 5.69891465 6.54551431 12.66253635 +Pt 8.58285039 6.6010744 12.6048686 +Pt 0.16720199 0.15282614 14.97566429 +Pt 2.96713146 0.10185738 14.87610026 +Pt 5.83385982 0.18798889 15.32987237 +Pt 1.5546072 2.55708454 14.91223948 +Pt 4.31608617 2.49449089 14.71176586 +Pt 7.31035461 2.60638109 15.08948605 +Pt 3.04606387 5.00943203 15.34739086 +Pt 5.94719459 5.04732654 15.21336855 +Pt 8.79188185 5.09217156 14.90121967 +C 5.32017441 3.38045664 17.24420745 +C 6.66632064 3.6861304 16.68501746 +C 4.46577823 3.85698732 16.12364124 +H 5.09437578 3.71342711 18.26375677 +H 5.28764502 2.05776175 17.3121489 +H 7.43865123 4.02873379 17.37407037 +C 6.58199077 0.4003838 18.21124169 +C 6.41936507 -0.27333708 19.36820168 +C 5.49900602 0.62097393 17.26028196 +H 7.5689926 0.7689117 17.94333688 +H 7.2533327 -0.44627885 20.03816716 +H 5.45798347 -0.68252368 19.66037878 +H 4.5086648 0.32274369 17.61950122 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 558, +label = "OC[Pt] + O=C=C[Pt] <=> O=C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.69385e-12,'m^2/(molecule*s)'), n=1.27296, Ea=(116.026,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00255, dn = +|- 0.000327616, dEa = +|- 0.00206332 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,D} {11,D} +10 C u0 p0 c0 {8,D} {9,D} +11 *5 X u0 p0 c0 {9,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00773628 1.56961407 12.65208285 +Pt 2.80271441 1.57228217 12.64466066 +Pt 5.64657401 1.57519315 12.59354628 +Pt 1.3969142 4.01176539 12.62183178 +Pt 4.21894841 4.02446571 12.58204878 +Pt 7.0747927 4.02250173 12.58566885 +Pt 2.8350528 6.49689835 12.65387188 +Pt 5.64319274 6.48612605 12.62240383 +Pt 8.45199552 6.49618576 12.64867273 +Pt -0.05770858 -0.17652784 15.08552661 +Pt 2.80940963 -0.1626561 15.07765811 +Pt 5.62150265 -0.14421714 14.94884902 +Pt 1.37809451 2.43370624 15.0904197 +Pt 4.22495101 2.31180711 14.93516139 +Pt 7.01958903 2.30770141 14.94351472 +Pt 2.7955818 4.77238116 14.95151632 +Pt 5.62661541 4.70581867 14.87591296 +Pt 8.44435398 4.76856282 14.96527981 +O 7.16898453 4.96602997 18.14606553 +C 5.92837521 5.26635688 18.36753797 +H 5.72983793 5.7257176 19.32844077 +H 5.13946123 4.86666746 17.73300684 +H 7.31636526 4.58783538 17.22816185 +O 1.27514074 2.12304028 18.00192322 +C 1.38406553 0.17488781 16.50328856 +C 1.33744432 1.581573 16.9271748 +H 1.40150701 -0.55244243 17.37596834 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 559, +label = "O=CC[Pt] + CN=[Pt] <=> CN[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09508e-13,'m^2/(molecule*s)'), n=1.84698, Ea=(136.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04917, dn = +|- 0.0061837, dEa = +|- 0.0389448 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00343395 1.58882435 12.58764327 +Pt 2.81975717 1.58827106 12.58118917 +Pt 5.66486218 1.57516824 12.59932656 +Pt 1.40054094 4.05114848 12.58465736 +Pt 4.26572249 4.04732336 12.59050097 +Pt 7.04261479 4.12058814 12.61514562 +Pt 2.82754869 6.49059906 12.62117962 +Pt 5.62441669 6.52004855 12.70541024 +Pt 8.52525708 6.5316545 12.68460252 +Pt -0.01751313 -0.04154834 15.04478767 +Pt 2.82614954 -0.1072181 14.96412347 +Pt 5.64795151 -0.15772374 15.12018793 +Pt 1.39834924 2.3329423 14.92684537 +Pt 4.23823834 2.2936886 14.88287708 +Pt 7.06122109 2.46196908 14.8298336 +Pt 2.81576231 4.65901337 14.88603512 +Pt 5.59165039 4.81586057 15.15289359 +Pt 8.4884076 4.79751188 14.96626309 +O 3.00156735 4.01264359 18.07315563 +C 5.11602361 4.84075177 17.18695474 +C 3.61936815 4.78154762 17.36399096 +H 5.50285775 5.79401172 17.55958961 +H 5.58339414 3.99823389 17.70115848 +H 3.07803103 5.85957256 16.97656614 +N 11.34963144 7.22334187 16.54535876 +C 11.31093852 8.05968051 17.75244604 +H 12.22050229 7.89135664 18.33903759 +H 11.24893615 9.1225807 17.50220546 +H 10.43672046 7.77912927 18.34931841 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 560, +label = "O=CC[Pt] + NC=[Pt] <=> O=CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94089e-19,'m^2/(molecule*s)'), n=2.65298, Ea=(124.584,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02665, dn = +|- 0.0033885, dEa = +|- 0.0213407 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04301381 1.6146214 12.63910686 +Pt 2.86462992 1.65412604 12.57518229 +Pt 5.69628532 1.64998382 12.58658587 +Pt 1.44879651 4.09722959 12.56823335 +Pt 4.29488045 4.11301681 12.64321459 +Pt 7.08250068 4.11664078 12.64319283 +Pt 2.88391377 6.55938144 12.64188901 +Pt 5.68024214 6.53498949 12.67589234 +Pt 8.52800047 6.54997529 12.57198317 +Pt 0.03691663 0.03982574 15.16582673 +Pt 2.91010236 0.05296617 14.88472014 +Pt 5.70790736 0.0330987 14.91467504 +Pt 1.49358218 2.49308236 14.93142402 +Pt 4.30188556 2.46242251 14.92381712 +Pt 7.15961527 2.46552742 14.89692727 +Pt 2.85997204 4.91644796 14.92957998 +Pt 5.72468197 4.94332153 15.13379992 +Pt 8.58613612 4.93696371 14.90152111 +O 5.79099925 3.27226225 18.67360742 +C 5.78512102 5.00271888 17.08847421 +C 5.12268645 3.9573099 17.90213946 +H 6.6891812 5.41627123 17.54349613 +H 4.84666843 6.24176832 17.29635786 +H 4.03627308 3.80102603 17.77499405 +N -1.06682371 0.07213881 17.97613378 +C 0.09759835 -0.01137407 17.25696039 +H -1.24931248 0.88986186 18.54332404 +H -1.88879418 -0.41327896 17.64161348 +H 0.85305553 0.67518645 17.64339688 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 561, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2457e-12,'m^2/(molecule*s)'), n=1.05151, Ea=(94.2809,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01209, dn = +|- 0.00154858, dEa = +|- 0.00975289 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04079844 1.60421708 12.64802466 +Pt 2.83245311 1.68973787 12.55927123 +Pt 5.66849252 1.66027498 12.56714878 +Pt 1.41634559 4.15256962 12.73346078 +Pt 4.24667534 4.14326106 12.65870549 +Pt 7.10894178 4.08964205 12.61795845 +Pt 2.86594831 6.55749839 12.64555274 +Pt 5.68095947 6.53942093 12.60434216 +Pt 8.51659222 6.52878277 12.59701829 +Pt 0.11397876 -0.04215847 15.13088064 +Pt 2.89901422 0.12261441 14.81179404 +Pt 5.69005729 0.05797843 14.88073967 +Pt 1.44986876 2.50505237 14.98028248 +Pt 4.26424282 2.48984465 14.88735154 +Pt 7.15264854 2.4097232 14.88308449 +Pt 2.79182801 4.9597561 15.1503442 +Pt 5.7475234 4.84346343 14.99346466 +Pt 8.49331717 4.97359724 15.21212871 +C 5.84021278 3.87216278 17.93772443 +C 7.52661938 5.52364723 17.09651377 +C 6.19067143 4.9578948 16.95126083 +H 4.95964865 3.28992147 17.67215794 +H 5.69567621 4.31403341 18.93276566 +H 6.68363844 3.17314269 18.01289546 +H 8.13300787 5.09486683 17.90221549 +H 7.59103676 6.61751826 17.0998766 +O 4.72882902 7.23109878 18.03239039 +C 3.28034247 5.53795672 17.10613802 +C 4.44483987 6.45663231 16.95151755 +H 3.46219008 4.62515722 17.66955191 +H 2.44823676 6.09091008 17.55603594 +H 5.32843867 7.94840803 17.75922666 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 562, +label = "O=C(O)O[Pt] + C=C[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05042e-12,'m^2/(molecule*s)'), n=1.7291, Ea=(130.438,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04986, dn = +|- 0.0062689, dEa = +|- 0.0394814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05983803 1.68282142 12.58108379 +Pt 2.75878698 1.65649416 12.65178861 +Pt 5.59787002 1.67880134 12.5838866 +Pt 1.35842446 4.12731255 12.57700293 +Pt 4.1980297 4.14504371 12.59505764 +Pt 7.0114532 4.13840505 12.5933736 +Pt 2.75920896 6.58079316 12.58104717 +Pt 5.61817846 6.59056815 12.65346243 +Pt 8.41174071 6.59699887 12.62215281 +Pt -0.18617611 0.13595641 14.8918047 +Pt 2.69432726 0.2051746 15.1296003 +Pt 5.52014496 0.12607746 14.93070411 +Pt 1.23507449 2.60708237 14.94173474 +Pt 4.09573702 2.58864859 14.90605895 +Pt 6.92571324 2.56177023 14.91140949 +Pt 2.64350559 5.0315268 14.92581108 +Pt 5.46421368 4.99933977 14.94696146 +Pt 8.35279064 5.02047285 14.89482588 +O 4.71010978 6.15576856 19.13987179 +O 5.66194435 5.31355718 17.30988469 +O 3.81653133 4.30522067 18.14929969 +C 4.65977659 5.18185524 18.1855554 +H 3.95572878 5.99984541 19.73037975 +C 3.11692753 0.91054973 18.10871462 +C 2.71238815 0.19330619 17.07762993 +H 3.50062796 1.92628862 18.02312578 +H 3.02813171 0.50079609 19.11462061 +H 1.98470002 -1.01065213 17.27701004 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 563, +label = "[Pt]CCC#[Pt] + CN[Pt] <=> [Pt]=CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.44058e-08,'m^2/(molecule*s)'), n=0.601023, Ea=(122.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01227, dn = +|- 0.0015713, dEa = +|- 0.00989604 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04043618 1.67377663 12.58207481 +Pt 2.82636834 1.66614498 12.61140134 +Pt 5.62747311 1.66296658 12.60703617 +Pt 1.42113827 4.10942647 12.65282696 +Pt 4.21437565 4.11105581 12.70991767 +Pt 7.00679915 4.08754657 12.66100202 +Pt 2.80385413 6.53403812 12.58776536 +Pt 5.63498498 6.51265535 12.61040076 +Pt 8.45743789 6.54015908 12.55998223 +Pt -0.02853439 0.00910797 14.84248323 +Pt 2.79217395 0.0144364 14.88682809 +Pt 5.58897188 -0.02953161 14.85126318 +Pt 1.36342979 2.40247222 14.93174644 +Pt 4.16631669 2.40621163 15.09100313 +Pt 7.11394057 2.36051914 15.07310846 +Pt 2.69440232 4.88372218 15.07581153 +Pt 5.65200883 4.96625774 15.22832245 +Pt 8.42690071 4.90392334 14.87344501 +C 5.7083581 3.53167067 17.60920316 +C 5.488533 5.00543871 17.2822048 +C 5.6684851 3.06991626 16.17301842 +H 4.92239968 3.07075844 18.22401454 +H 6.67686682 3.31708055 18.08172158 +H 6.11704927 5.72655982 17.81130148 +H 4.05103833 5.19005404 17.31635034 +N 2.84334892 5.25120778 17.14561854 +C 2.03005552 4.47508671 18.10714491 +H 2.28555401 4.77137171 19.13090676 +H 0.96559708 4.66424452 17.93904608 +H 2.21846075 3.41052026 17.97268913 +H 2.63549659 6.24563493 17.26810988 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 564, +label = "O=CC[Pt] + O=CC=[Pt] <=> O=CC[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80774e-13,'m^2/(molecule*s)'), n=1.64194, Ea=(94.4846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02855, dn = +|- 0.00362666, dEa = +|- 0.0228406 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *6 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01186739 1.58692344 12.63378948 +Pt 2.84024071 1.63142816 12.58131204 +Pt 5.66774029 1.59959313 12.61635397 +Pt 1.42319815 4.05962723 12.57030899 +Pt 4.28477473 4.07567278 12.65775155 +Pt 7.0572238 4.07477934 12.61917552 +Pt 2.84019983 6.52238743 12.64730903 +Pt 5.62960305 6.50774923 12.67325828 +Pt 8.50821762 6.52056176 12.58567207 +Pt 0.01246188 -0.00508248 15.10903306 +Pt 2.85350424 -0.0244573 14.86564951 +Pt 5.63716111 -0.06041373 14.98371206 +Pt 1.44551522 2.43253008 14.95071407 +Pt 4.23825788 2.40638389 14.95018508 +Pt 7.07645158 2.41511644 14.92594422 +Pt 2.82135802 4.83697672 14.90767347 +Pt 5.68921594 4.85321164 15.16598447 +Pt 8.51779945 4.82579373 14.88935818 +O 3.96895721 4.30545326 18.47541141 +C 6.01595907 4.89637002 17.2555374 +C 4.6934284 5.04019798 17.87050554 +H 6.63355215 5.77842857 17.43498025 +H 6.5018595 3.97977465 17.5946667 +H 4.28278007 6.22257159 17.63718115 +O 5.98631353 0.04785468 17.37055164 +C 7.09647878 0.5079785 17.73786645 +C 8.36703532 0.23364771 17.06925513 +H 7.14556441 1.12465826 18.65761593 +H 9.2427339 0.64502082 17.57504137 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 565, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.83774e-05,'m^2/(molecule*s)'), n=0.168683, Ea=(163.997,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02487, dn = +|- 0.0031652, dEa = +|- 0.0199343 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01477529 1.61493451 12.59489371 +Pt 2.84624851 1.61456965 12.58343572 +Pt 5.68535003 1.62935884 12.58497729 +Pt 1.42924491 4.11981743 12.5513757 +Pt 4.28135771 4.09724091 12.6366192 +Pt 7.07711939 4.09633526 12.64492729 +Pt 2.88726729 6.56937441 12.6795518 +Pt 5.68160918 6.50585778 12.66878328 +Pt 8.47775729 6.57454004 12.68345386 +Pt -0.00534663 -0.03199033 15.11300242 +Pt 2.90184352 -0.01829228 15.09203041 +Pt 5.70039228 -0.02145589 14.97005472 +Pt 1.44728015 2.52506858 14.83782714 +Pt 4.27312557 2.39137154 14.88992656 +Pt 7.12374028 2.39315453 14.92608548 +Pt 2.83504607 4.8713661 14.93060591 +Pt 5.68803466 4.78423836 15.13920833 +Pt 8.55621462 4.8774566 14.93733354 +C 4.80318182 4.59475432 18.06709374 +C 5.80184845 4.93081942 17.02558194 +H 4.76999387 5.38454559 18.82933404 +H 3.80388288 4.38421733 17.69060487 +H 5.18159831 3.69669146 18.58268979 +H 6.76213801 5.26684995 17.42301182 +N 5.70361067 7.57957863 16.44308029 +C 5.7012916 8.28759506 17.71878091 +H 6.61038015 8.0253227 18.27176765 +H 5.66329955 9.378437 17.60933636 +H 4.82509172 7.97230453 18.29665221 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 566, +label = "CC(C)[Pt] + O=C(O)O[Pt] <=> CC(C)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.73188e-17,'m^2/(molecule*s)'), n=1.85054, Ea=(123.141,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04853, dn = +|- 0.00610591, dEa = +|- 0.0384549 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {17,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00954105 1.61781002 12.68318712 +Pt 2.86493714 1.61387589 12.57211539 +Pt 5.72446563 1.62852521 12.62577129 +Pt 1.44828228 4.06697455 12.57310151 +Pt 4.29152041 4.07219109 12.57557459 +Pt 7.12831503 4.02503976 12.66147214 +Pt 2.87782024 6.52909626 12.59187596 +Pt 5.68376546 6.52851149 12.61827625 +Pt 8.51634585 6.51719835 12.56721499 +Pt 0.13862648 -0.06683195 14.9818569 +Pt 2.95759788 -0.02160921 14.93520077 +Pt 5.7437252 -0.03232131 14.86990863 +Pt 1.52035374 2.43176568 14.89875829 +Pt 4.31997342 2.4245496 14.88445798 +Pt 7.14361133 2.50941756 15.26811628 +Pt 2.91633868 4.8594766 14.88250088 +Pt 5.76730397 4.87513949 14.9262228 +Pt 8.60852387 4.90812585 14.92102364 +C 8.01564842 3.38623414 18.05951975 +C 5.7724543 2.22873009 17.9999345 +C 7.09086286 2.45713271 17.30757609 +H 8.00842047 3.12646602 19.12559349 +H 7.66290823 4.42590295 17.99020242 +H 9.04523355 3.35500717 17.7009877 +H 5.16425972 1.45700018 17.5270557 +H 5.96708267 1.91341972 19.03299518 +H 5.19149191 3.15780209 18.0600319 +H 7.72806515 1.25394968 17.26280329 +O 0.61997034 -1.67244288 18.30269282 +O -0.07426553 0.22524251 17.28065414 +O -0.97942098 -0.41241116 19.26739569 +C -0.21680881 -0.60465995 18.3493524 +H 1.13919648 -1.63869185 17.4761468 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 567, +label = "CC(C)[Pt] + vacantX <=> CCC[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.88902e-10,'m^2/(molecule*s)'), n=0.517788, Ea=(190.66,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04914, dn = +|- 0.00618088, dEa = +|- 0.038927 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Migration +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *4 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {3,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0441921 1.58837751 12.6079102 +Pt 2.87240173 1.58783327 12.60671336 +Pt 5.70377541 1.59047547 12.61773941 +Pt 1.45620993 4.03994078 12.61009019 +Pt 4.28247436 4.04020106 12.60706598 +Pt 7.11811456 4.03692236 12.6114986 +Pt 2.87094973 6.49379334 12.60863878 +Pt 5.70567718 6.49318803 12.60286033 +Pt 8.53308305 6.49321142 12.60584754 +Pt 0.10099823 -0.12301272 14.94984376 +Pt 2.93194215 -0.11698915 14.96252248 +Pt 5.75619928 -0.12469771 14.95665227 +Pt 1.52336594 2.33305084 14.95917466 +Pt 4.35037603 2.33634908 14.9625802 +Pt 7.18988216 2.32945858 14.96891907 +Pt 2.93256364 4.78520298 14.95943786 +Pt 5.75944576 4.78559712 14.94384458 +Pt 8.59608308 4.78964908 14.95275102 +C 6.74356107 4.46829332 18.74063577 +C 7.18667107 2.08749904 17.91141255 +C 6.31331971 3.09262694 18.40558463 +H 6.29343469 4.8272986 19.66832766 +H 6.37916477 5.11315578 17.92480826 +H 7.82934691 4.56774365 18.77122554 +H 6.79502543 1.13801054 17.56115892 +H 8.23924328 2.30297961 17.75911412 +H 7.02374987 2.06178195 19.13680948 +H 5.26173422 2.82943416 18.48816219 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 568, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.07911e-14,'m^2/(molecule*s)'), n=0.464525, Ea=(230.302,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06361, dn = +|- 0.00794583, dEa = +|- 0.0500426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,S} {18,S} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 *2 C u0 p0 c0 {12,S} {16,S} {17,S} {19,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05271164 1.6921599 12.56890195 +Pt 2.79072967 1.67806041 12.58702191 +Pt 5.61016213 1.68474827 12.58984523 +Pt 1.36815948 4.12542962 12.5773055 +Pt 4.22943914 4.15525162 12.66395354 +Pt 6.99923395 4.15287193 12.65205164 +Pt 2.7831156 6.57765662 12.57796495 +Pt 5.61450352 6.55998361 12.65533542 +Pt 8.44232068 6.57901484 12.59232811 +Pt -0.12964502 0.12605641 14.86083525 +Pt 2.71251895 0.10893852 14.93204865 +Pt 5.53751422 0.10252097 14.91268401 +Pt 1.3012026 2.55999573 14.90972866 +Pt 4.12369435 2.55632224 14.93730577 +Pt 6.95536769 2.55495236 14.92435284 +Pt 2.71007948 5.00337811 14.91490253 +Pt 5.56847843 4.9916363 15.39002626 +Pt 8.38557932 5.01050678 14.9158942 +O 4.79790041 3.8827286 17.92988665 +C 7.00583054 4.8543632 18.18561281 +C 7.63310232 3.54152923 18.67164605 +C 5.63441694 4.65783486 17.50416547 +H 6.81558219 5.50094582 19.04823168 +H 7.67152137 5.40173508 17.51389136 +H 7.78600473 2.82866445 17.85685138 +H 8.61001351 3.75608167 19.11474012 +H 7.00249064 3.07412835 19.43077848 +O 0.83204528 -0.66413475 20.33236347 +C -0.16350834 -0.75054683 19.306607 +C 0.43938729 -0.6266157 17.96307017 +H -0.8826347 0.08911491 19.39906766 +H -0.74848616 -1.67984135 19.38373592 +H 1.31894914 -0.00505993 17.83705555 +H -0.27539131 -0.64371276 17.14540784 +H 0.3859401 -0.59149612 21.18610015 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 569, +label = "OC[Pt] + [Pt]NN=O <=> OC=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.25426e-20,'m^2/(molecule*s)'), n=2.58281, Ea=(96.3083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01289, dn = +|- 0.00164954, dEa = +|- 0.0103887 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00188448 1.61299381 12.639332 +Pt 2.80769732 1.65491602 12.57622989 +Pt 5.64206155 1.67145675 12.56005459 +Pt 1.42970669 4.11735901 12.64363357 +Pt 4.23369447 4.13551877 12.64716747 +Pt 7.04249218 4.12614267 12.62154678 +Pt 2.81544124 6.56574569 12.59906949 +Pt 5.61905259 6.55129818 12.6889849 +Pt 8.45263431 6.55361519 12.56780472 +Pt -0.03090439 0.07135715 15.07080614 +Pt 2.80890798 0.05793383 14.9413335 +Pt 5.55681004 0.06438881 14.84090698 +Pt 1.39625529 2.49280047 14.96964803 +Pt 4.19458328 2.47574972 14.89034582 +Pt 7.07180777 2.46332409 14.87594614 +Pt 2.73766708 4.92972967 14.98573043 +Pt 5.74968292 4.85421852 15.09832549 +Pt 8.48130775 4.95031335 14.93965477 +O 6.5091201 5.54093865 17.8778736 +C 5.78289709 4.69013077 17.10908161 +H 5.84832631 3.69579635 17.56147038 +H 4.41199278 5.07652943 17.08794227 +H 6.55887093 6.4183382 17.44751693 +O 3.26499324 7.73588135 17.90162575 +N 3.28764946 5.63852153 17.0597723 +N 3.61505071 6.98524609 16.98042954 +H 2.72288557 5.47383485 17.90410607 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 570, +label = "CC(C)[Pt] + CC=C[Pt] <=> CC(C)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.91744e-17,'m^2/(molecule*s)'), n=1.6377, Ea=(108.461,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02887, dn = +|- 0.00366748, dEa = +|- 0.0230977 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {20,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +12 C u0 p0 c0 {13,S} {17,S} {18,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03533774 1.6512382 12.67755623 +Pt 2.82721991 1.65519937 12.56850995 +Pt 5.67706734 1.68113979 12.64900373 +Pt 1.40346111 4.11074097 12.55984596 +Pt 4.24217318 4.11396878 12.58566476 +Pt 7.06143353 4.08295795 12.65355118 +Pt 2.84393306 6.58645137 12.63296655 +Pt 5.62831971 6.57783696 12.63453464 +Pt 8.48464619 6.56322789 12.55978341 +Pt -0.0137369 0.01491019 15.16737447 +Pt 2.82325141 0.0503875 14.91177979 +Pt 5.61309293 0.04167136 14.89063433 +Pt 1.4141739 2.50565292 14.86114438 +Pt 4.20722385 2.50614424 14.91178652 +Pt 7.06179448 2.5036008 15.23247264 +Pt 2.79773749 4.9393736 14.87139717 +Pt 5.63140436 4.95829816 14.94584234 +Pt 8.47106649 4.97404969 14.87905448 +C 8.14435339 3.29124902 17.9764176 +C 5.91899732 2.12027887 18.04101761 +C 7.16748368 2.40472903 17.23520631 +H 8.23961972 2.96197157 19.01943785 +H 7.75471303 4.31844692 17.98554054 +H 9.13299055 3.31829604 17.51709628 +H 5.26222141 1.38392771 17.57931854 +H 6.18994805 1.78392624 19.0508936 +H 5.35318495 3.05680958 18.14867394 +H 7.81817286 1.15312941 17.25498611 +C -1.43731709 -1.5408795 18.36288424 +C -0.14489622 -0.81908763 18.17766298 +C 0.17286233 0.19587252 17.30248777 +H -2.2347028 -1.1541555 17.72775619 +H -1.32005575 -2.61106718 18.14130263 +H -1.75027931 -1.48131043 19.41310405 +H 0.65573778 -1.12021678 18.85731304 +H 1.13486955 0.67997827 17.46913914 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 571, +label = "CC(C)[Pt] + vacantX <=> C=CC + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.11407e-11,'m^2/(molecule*s)'), n=0.834093, Ea=(73.0409,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05615, dn = +|- 0.00703872, dEa = +|- 0.0443297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 +12 *5 X u0 p0 c0 {1,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *4 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07428366 1.67516237 12.62305373 +Pt 2.76148676 1.67742476 12.59782018 +Pt 5.59328865 1.68477418 12.60310936 +Pt 1.34889269 4.12982941 12.59177175 +Pt 4.1779669 4.13543975 12.60589296 +Pt 7.00572155 4.13175123 12.60361857 +Pt 2.77058711 6.58833329 12.61795289 +Pt 5.58824009 6.58739663 12.61921608 +Pt 8.421625 6.58150492 12.58506617 +Pt -0.14789136 0.11633455 15.02601529 +Pt 2.67659939 0.10225683 14.94365792 +Pt 5.49329186 0.09768731 14.91223223 +Pt 1.2728072 2.5669151 14.93600845 +Pt 4.09421465 2.55818727 14.93693683 +Pt 6.92439114 2.54842406 14.97066254 +Pt 2.67814671 5.00516705 14.94073041 +Pt 5.50917781 5.00910209 14.95124901 +Pt 8.33547483 5.00465324 14.92628567 +C 7.78516464 3.15882993 18.49055291 +C 7.73030747 0.65910516 17.99022711 +C 7.10119742 1.92052197 18.04092369 +H 7.63315347 3.25965913 19.57776493 +H 7.37247385 4.05654209 18.02665935 +H 8.86382509 3.11883049 18.31825324 +H 8.07723029 0.45647169 16.77686559 +H 8.69916585 0.5757267 18.4818392 +H 7.08605812 -0.2113638 18.10575751 +H 6.03498472 1.97547629 17.83866977 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 572, +label = "O=CC[Pt] + O=[Pt] <=> O[Pt] + 1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.34833e-14,'m^2/(molecule*s)'), n=1.80246, Ea=(92.2449,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05065, dn = +|- 0.00636577, dEa = +|- 0.0400915 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *4 O u0 p2 c0 {9,D} +9 *6 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} {6,vdW} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,vdW} +7 *4 O u0 p2 c0 {8,S} {9,S} +8 *3 H u0 p0 c0 {7,S} +9 *6 X u0 p0 c0 {7,S} + +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02036222 1.63341952 12.57523064 +Pt 2.84201409 1.62651869 12.58766276 +Pt 5.67304334 1.61810943 12.5823251 +Pt 1.43484291 4.07885335 12.588454 +Pt 4.28297508 4.08640427 12.6470915 +Pt 7.07708493 4.08850241 12.63714571 +Pt 2.86286584 6.53887102 12.64602775 +Pt 5.68269077 6.5083008 12.61199881 +Pt 8.48469108 6.543229 12.65761484 +Pt -0.0519719 -0.08159413 14.88297357 +Pt 2.93950447 -0.09737279 14.95143045 +Pt 5.69000393 -0.04060318 14.96116526 +Pt 1.45000882 2.49519988 14.93273777 +Pt 4.2809622 2.39457873 14.91718933 +Pt 7.10159539 2.3997469 14.89153009 +Pt 2.8402728 4.8370881 14.95504893 +Pt 5.69376543 4.81168469 15.12663852 +Pt 8.55950917 4.84355139 14.94509541 +O 4.06531725 5.9809905 18.46282833 +C 5.84645106 4.81990436 17.22806758 +C 5.03481098 5.93173881 17.77181636 +H 6.90065497 4.99649857 17.44802832 +H 5.49225719 3.87208617 17.64401319 +H 5.49387555 7.1469006 17.20445648 +O 5.67702404 7.91115154 16.34963725 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 573, +label = "CO[Pt] + vacantX <=> C[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.25739e-10,'m^2/(molecule*s)'), n=0.56017, Ea=(144.822,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09322, dn = +|- 0.0114833, dEa = +|- 0.0723213 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02750501 1.62870197 12.63165054 +Pt 2.83427972 1.63636224 12.64684182 +Pt 5.63493557 1.6352499 12.62404318 +Pt 1.40315916 4.07186155 12.57862077 +Pt 4.23461721 4.06293189 12.62480141 +Pt 7.05729601 4.07379699 12.59515715 +Pt 2.82521908 6.53534237 12.57833091 +Pt 5.64385963 6.51793263 12.63148165 +Pt 8.47415524 6.53401239 12.57910608 +Pt -0.0398555 -0.02298122 14.97598319 +Pt 2.79363307 -0.02030073 14.95365438 +Pt 5.63314107 -0.05672446 14.89954075 +Pt 1.37926787 2.4299008 14.9533508 +Pt 4.10529201 2.36982948 15.0682286 +Pt 7.15849489 2.36475997 14.94867311 +Pt 2.76785271 4.90632206 14.89950149 +Pt 5.62752313 5.01726088 14.94857161 +Pt 8.47284918 4.89155558 14.89087608 +O 5.65695154 3.26638189 16.18766352 +C 4.49246799 2.59543967 17.570693 +H 5.29919712 1.9960661 17.96969472 +H 4.3788797 3.5942708 17.96886379 +H 3.55488465 2.05561058 17.45456483 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 574, +label = "C=C=C[Pt] + C[Pt] <=> C=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.22457e-10,'m^2/(molecule*s)'), n=0.864182, Ea=(233.838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06274, dn = +|- 0.00783968, dEa = +|- 0.0493741 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02149744 1.64359388 12.58316724 +Pt 2.86482003 1.62935004 12.58936195 +Pt 5.67428154 1.64214617 12.64179906 +Pt 1.44528395 4.09437309 12.63626432 +Pt 4.23348658 4.09253008 12.63905324 +Pt 7.07589966 4.06830946 12.6392407 +Pt 2.83730021 6.50652929 12.63953237 +Pt 5.68267306 6.51114945 12.58861758 +Pt 8.50839551 6.52769611 12.56904252 +Pt 0.06056736 -0.00034953 14.87719669 +Pt 2.85905343 -0.01904908 14.8990728 +Pt 5.65679881 0.00013389 14.91326323 +Pt 1.44070958 2.39479484 14.87440999 +Pt 4.25522997 2.39751942 14.9813997 +Pt 7.19913228 2.37599657 15.07461638 +Pt 2.73418152 4.95796027 15.14341478 +Pt 5.71543849 4.92121235 14.97571411 +Pt 8.48923238 4.90057468 14.90736509 +C 2.7332303 4.94542995 17.32082561 +C 3.87004357 4.29143609 16.84220347 +C 4.99146841 3.66882469 16.50248109 +H 1.91547559 4.35548609 17.72748251 +H 2.8387073 5.94344682 17.74065868 +H 6.19072384 2.96628836 16.94268001 +C 7.22926081 2.36513773 17.53717104 +H 7.53656937 3.25445794 18.09302122 +H 8.12801072 1.80314774 17.27346442 +H 6.58848728 1.70735723 18.1308516 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 575, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.81253e-13,'m^2/(molecule*s)'), n=1.48125, Ea=(61.9045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01197, dn = +|- 0.00153359, dEa = +|- 0.00965849 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02153159 1.595546 12.66746565 +Pt 2.82187412 1.64872212 12.56114754 +Pt 5.6518568 1.63957458 12.57957849 +Pt 1.37143918 4.07938688 12.6059692 +Pt 4.27236036 4.09501068 12.60306866 +Pt 7.08113892 4.0963838 12.69489193 +Pt 2.83296564 6.54486868 12.60828083 +Pt 5.64943956 6.52934662 12.60410449 +Pt 8.48807143 6.50093985 12.62845155 +Pt -0.05275996 0.0455666 15.06362256 +Pt 2.83219901 0.05971204 14.84853961 +Pt 5.62412147 0.04118653 14.89772224 +Pt 1.39665257 2.45484648 14.9310451 +Pt 4.20268375 2.45658749 14.93438917 +Pt 7.01144227 2.45210554 14.963424 +Pt 2.77025893 4.88078875 14.84680971 +Pt 5.59455946 4.92388908 15.07241415 +Pt 8.44225401 4.90301212 15.14668893 +O 9.79339848 5.09212139 17.72624258 +N 7.62639853 4.74412542 17.99719887 +N 8.66042028 4.94434886 17.22681867 +H 7.89900762 4.82249462 18.98119717 +N 4.6676089 6.69083124 16.99550583 +C 5.39068007 5.64887874 16.90100175 +H 6.46594942 5.11019716 17.59763427 +H 4.50990272 7.21573459 17.85175739 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 576, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.34921e-17,'m^2/(molecule*s)'), n=1.5466, Ea=(112.388,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01509, dn = +|- 0.00192965, dEa = +|- 0.0121529 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0222029 1.67852018 12.65596156 +Pt 2.82005693 1.66768301 12.5731262 +Pt 5.68395698 1.68288463 12.62099168 +Pt 1.42293876 4.07764331 12.67850535 +Pt 4.24228086 4.13365836 12.5842012 +Pt 7.0776358 4.10250038 12.65163308 +Pt 2.85913876 6.58590955 12.63990805 +Pt 5.64389282 6.58655218 12.60184827 +Pt 8.51814092 6.5561096 12.55183716 +Pt 0.01370224 0.11426059 15.10961128 +Pt 2.88005838 0.04810899 14.84551919 +Pt 5.64919632 0.07260506 14.90767525 +Pt 1.42089454 2.56781344 15.01311757 +Pt 4.21248621 2.5503567 14.86402947 +Pt 6.97885044 2.57774922 15.15416878 +Pt 2.84149407 5.03008915 14.96427938 +Pt 5.64308098 5.02279939 14.92051797 +Pt 8.49762032 5.02098606 14.94252073 +O 7.67375446 3.45589406 17.84721575 +C 5.83128474 2.01372831 18.00746283 +C 6.98084295 2.52389833 17.16965977 +H 5.00205165 2.72739341 17.93587853 +H 6.14306425 1.94668174 19.05454227 +H 5.47506144 1.045205 17.65718748 +H 7.84622228 1.35995244 17.19156689 +H 8.34932324 3.86193372 17.262833 +O 9.86142613 1.70889858 17.03891084 +C 9.02964602 -0.27021991 18.14736365 +C 8.93573146 0.78836933 17.05848725 +H 8.14097502 -0.90281257 18.14913463 +H 9.91225243 -0.89345153 17.97872421 +H 9.12953211 0.22923769 19.11737013 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 577, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.48364e-06,'m^2/(molecule*s)'), n=0.0288788, Ea=(56.9911,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00356, dn = +|- 0.000458309, dEa = +|- 0.00288642 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00863443 1.69187339 12.64157568 +Pt 2.84382449 1.68971566 12.63801264 +Pt 5.66718842 1.67884777 12.62985178 +Pt 1.41825686 4.12959964 12.60349735 +Pt 4.25140039 4.11777864 12.64008063 +Pt 7.08202454 4.12068265 12.63620302 +Pt 2.82930252 6.58301961 12.60821457 +Pt 5.66512439 6.57927664 12.57815614 +Pt 8.5026886 6.58524938 12.60863775 +Pt 0.02482048 0.06578398 14.94135326 +Pt 2.81278197 0.06653381 14.94227871 +Pt 5.66961961 0.07417901 15.00316332 +Pt 1.41871366 2.5443008 14.95164138 +Pt 4.18297701 2.51422734 15.09125016 +Pt 7.14681454 2.52864015 15.09097086 +Pt 2.82016909 5.01080953 14.95022753 +Pt 5.6662664 5.03367457 14.9612233 +Pt 8.51377537 5.01586662 14.95013311 +O 6.82039195 3.02829179 18.38944052 +C 5.65519606 2.44712201 17.81345171 +C 5.66629975 2.4239246 16.30604271 +H 5.61400977 1.40532012 18.16054388 +H 4.73255527 2.94962492 18.1444024 +H 6.88376788 3.94923277 18.08483538 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 578, +label = "CN=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12966e-06,'m^2/(molecule*s)'), n=-0.257777, Ea=(134.361,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02514, dn = +|- 0.00319909, dEa = +|- 0.0201478 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00181914 1.66789148 12.64519198 +Pt 2.84902659 1.64963759 12.67406259 +Pt 5.67477076 1.65085057 12.6261088 +Pt 1.43327151 4.10340744 12.5624637 +Pt 4.26298668 4.13327683 12.58227417 +Pt 7.07680567 4.11644455 12.60043173 +Pt 2.81539317 6.58828352 12.63995216 +Pt 5.69277868 6.55873399 12.66836851 +Pt 8.51216379 6.58211041 12.63530723 +Pt 0.02394118 0.02864814 14.9609758 +Pt 2.82439702 0.03779798 15.05343875 +Pt 5.68466366 0.0336768 15.10816594 +Pt 1.41923701 2.5248935 14.94883446 +Pt 4.16318534 2.51575151 14.92167771 +Pt 7.19502062 2.47234593 14.97221721 +Pt 2.81034425 4.97421363 14.9119445 +Pt 5.65842646 4.99409733 15.06412613 +Pt 8.54285184 4.94585595 14.8670527 +N 5.67726063 3.15979304 16.13109801 +C 5.63966201 2.86156284 17.4670123 +H 6.56500051 3.04009686 18.01957968 +H 4.72075691 3.14026889 17.98884288 +H 5.54234132 1.48661277 17.42440637 +O 3.05033841 -0.10222201 17.24343313 +C 4.2089271 -0.16891397 17.74985906 +C 5.46382363 0.1216811 17.12568502 +H 4.22482567 -0.37766531 18.83209346 +H 6.32342416 -0.23195304 17.70024372 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 579, +label = "O=CC[Pt] + C=C[Pt] <=> C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19489e-11,'m^2/(molecule*s)'), n=1.03893, Ea=(124.479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00661, dn = +|- 0.00084844, dEa = +|- 0.00534345 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03331951 1.61779217 12.59439184 +Pt 2.85379435 1.62588362 12.5871248 +Pt 5.68800082 1.64438984 12.57125312 +Pt 1.45355662 4.0999868 12.55388904 +Pt 4.30507362 4.12350741 12.66523812 +Pt 7.07842051 4.11584121 12.63964208 +Pt 2.87766687 6.55521688 12.62378903 +Pt 5.6861695 6.51743631 12.67344599 +Pt 8.50807946 6.55889999 12.59185785 +Pt -0.01567862 0.06171779 15.05492591 +Pt 2.83897563 0.0418547 14.97876185 +Pt 5.68919434 0.02606056 14.90145207 +Pt 1.46589651 2.51096148 14.88485188 +Pt 4.2761271 2.4658135 14.86771093 +Pt 7.13916411 2.46673928 14.86741625 +Pt 2.83880888 4.92846612 14.93244224 +Pt 5.73529898 4.91336287 15.30125812 +Pt 8.57953639 4.91919898 14.88049154 +O 5.6089488 2.19119616 17.94929288 +C 6.00240643 4.53936816 17.73391841 +C 5.14386802 3.31350446 17.79299091 +H 5.6772874 5.19151518 18.5483986 +H 7.05982449 4.29746207 17.80923684 +H 4.049166 3.48544062 17.80916389 +C 4.80077081 7.12719983 17.04728732 +C 6.00703138 6.33003029 16.76924554 +H 4.99047571 8.08721109 17.53075792 +H 3.96951502 6.59587145 17.51183234 +H 6.93891269 6.58498594 17.27897577 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 580, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.92065e-13,'m^2/(molecule*s)'), n=1.63368, Ea=(57.0205,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01882, dn = +|- 0.00240158, dEa = +|- 0.0151251 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0117651 1.64489641 12.68708887 +Pt 2.86294188 1.64758662 12.57722666 +Pt 5.71507731 1.66351294 12.62939801 +Pt 1.44377376 4.10134165 12.56869413 +Pt 4.28422456 4.10231334 12.57512032 +Pt 7.118165 4.06373294 12.63736354 +Pt 2.87697351 6.56862801 12.62188568 +Pt 5.66509297 6.57794828 12.65068452 +Pt 8.51669398 6.55509392 12.56304593 +Pt 0.09935819 -0.01246534 15.08721269 +Pt 2.94560117 0.04851848 14.93175731 +Pt 5.71452287 0.03807429 14.89050845 +Pt 1.50124598 2.50196095 14.90083967 +Pt 4.30008131 2.49157864 14.9071372 +Pt 7.11517356 2.54171009 15.19276224 +Pt 2.89209819 4.91322447 14.87941059 +Pt 5.75627351 4.93747194 14.89415209 +Pt 8.5891473 4.96838411 14.9051182 +O 8.00683166 3.49819027 17.84202234 +C 5.96583037 2.37971553 18.10792244 +C 7.22391008 2.51351959 17.28367454 +H 5.36634347 3.29429292 18.03658034 +H 6.23708109 2.2404054 19.16171184 +H 5.36053762 1.53724535 17.77553273 +H 7.8464464 1.40799375 17.22572902 +H 8.80493293 3.61478744 17.28970281 +N 0.03870865 0.17083176 17.14045316 +C -0.56744133 -0.84542548 18.01603403 +H -0.48862044 -0.51786599 19.05943073 +H -1.6188213 -0.97672609 17.75644696 +H -0.06072719 -1.81049393 17.91479724 +H 0.98562285 0.37561854 17.46478018 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 581, +label = "O=CC[Pt] + C=C[Pt] <=> C=CCC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3974e-11,'m^2/(molecule*s)'), n=1.05574, Ea=(123.968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00844, dn = +|- 0.00108248, dEa = +|- 0.00681743 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02362816 1.61990872 12.59473247 +Pt 2.84806101 1.62803308 12.58654261 +Pt 5.68071544 1.64184866 12.57209745 +Pt 1.45072648 4.10085651 12.55271894 +Pt 4.29899356 4.12581683 12.66631416 +Pt 7.07223301 4.11441575 12.63472715 +Pt 2.87176448 6.55771298 12.6297372 +Pt 5.68037167 6.52010609 12.67365263 +Pt 8.50261667 6.55832698 12.59415473 +Pt -0.02823339 0.07069684 15.05944747 +Pt 2.82629199 0.04387855 14.97683711 +Pt 5.67283117 0.0277134 14.91512443 +Pt 1.44773951 2.51368155 14.88281664 +Pt 4.26120692 2.46685585 14.86793074 +Pt 7.1191531 2.47007167 14.86928097 +Pt 2.8229403 4.93135666 14.93857011 +Pt 5.7146092 4.91973722 15.28810893 +Pt 8.56727988 4.91943365 14.87610718 +O 5.48271422 2.21006124 17.96689561 +C 5.96682922 4.53689887 17.71805014 +C 5.05951601 3.34581235 17.79119179 +H 5.67915419 5.19767333 18.54002797 +H 7.01371582 4.25106561 17.78416141 +H 3.97252262 3.55853098 17.80026525 +C 4.80882092 7.13980469 17.04629097 +C 6.00725982 6.33144918 16.76162511 +H 5.01035157 8.09985258 17.52494444 +H 3.97851716 6.6169466 17.5221898 +H 6.94397197 6.56989511 17.2706986 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 582, +label = "[Pt]CCC#[Pt] + COCO[Pt] <=> [Pt]=CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.39531e-13,'m^2/(molecule*s)'), n=1.61433, Ea=(104.596,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01548, dn = +|- 0.00197886, dEa = +|- 0.0124628 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +19 X u0 p0 c0 {13,T} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 C u0 p0 c0 {12,S} {19,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} +19 X u0 p0 c0 {14,T} + +52 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00229444 1.64486362 12.67349435 +Pt 2.86913865 1.64627615 12.58506707 +Pt 5.7045376 1.65355602 12.65939296 +Pt 1.44807314 4.10294783 12.57276672 +Pt 4.27486179 4.07869548 12.61466202 +Pt 7.12681044 4.05823259 12.65170847 +Pt 2.86150942 6.57002808 12.66424501 +Pt 5.67308013 6.54431965 12.57711323 +Pt 8.54885761 6.55120646 12.59040255 +Pt 0.12600261 -0.05914926 14.99449346 +Pt 2.89562511 -0.00980401 14.87446649 +Pt 5.71878867 0.00325854 15.09152874 +Pt 1.50934819 2.49178437 14.87562564 +Pt 4.2441421 2.50910909 15.05119446 +Pt 7.23595954 2.53751434 15.25046134 +Pt 2.88776063 4.91920594 14.94065391 +Pt 5.76525109 4.91871586 14.9045295 +Pt 8.59416557 4.95507591 14.93572491 +C 5.93042878 1.90399252 17.6152363 +C 7.32791168 2.40965371 17.28610708 +C 5.54711065 1.62328453 16.18496906 +H 5.89080307 1.00433232 18.24272128 +H 5.27441835 2.66023911 18.07042788 +H 7.69248779 3.2825902 17.83210775 +H 8.26201284 1.18115734 17.357655 +O 0.87741299 -0.54982659 19.37493038 +O 0.32752032 0.24288848 17.2305512 +C 0.07118428 -0.74422636 18.24960816 +C 2.23847994 -0.98475443 19.20785954 +H -0.96447809 -0.66672962 18.59208482 +H 0.24658244 -1.72121585 17.78121641 +H 2.7323162 -0.8179352 20.16389987 +H 2.74628458 -0.42012227 18.41726688 +H 2.26982039 -2.05470293 18.96199769 +""", +metal = "Pt", +facet = "111", +) +entry( +index = 583, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.87051e-15,'m^2/(molecule*s)'), n=1.2634, Ea=(206.751,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04028, dn = +|- 0.00508761, dEa = +|- 0.0320416 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01389534 1.52920331 12.65253735 +Pt 2.8296879 1.56948932 12.58622668 +Pt 5.67115047 1.56643168 12.57992999 +Pt 1.42025988 4.02043272 12.58373312 +Pt 4.2468396 4.02506843 12.57881363 +Pt 7.09488309 4.02531045 12.56493585 +Pt 2.87249773 6.48474764 12.6755701 +Pt 5.63117096 6.49195295 12.67276396 +Pt 8.50613514 6.47942257 12.57982927 +Pt -0.00060104 -0.13924593 15.43202698 +Pt 2.86221809 -0.1449914 14.90694571 +Pt 5.65291944 -0.1630552 14.91526837 +Pt 1.44460062 2.31414839 14.92751904 +Pt 4.25361506 2.29990361 14.90290125 +Pt 7.0868104 2.31577333 14.87432914 +Pt 2.83140527 4.74170147 14.92655465 +Pt 5.69133287 4.72712905 14.85656606 +Pt 8.50878342 4.75299416 14.91809034 +O 4.08552234 6.71738537 20.00414919 +C 4.32850662 5.78652985 18.95850634 +C 5.00892955 6.30352331 17.7017283 +H 3.36938349 5.32541419 18.72309504 +H 5.00335951 4.98586512 19.31526518 +H 5.91106182 6.88974254 17.86314588 +H 5.21493902 5.43417065 17.07206534 +H 4.91956082 7.14281389 20.24820013 +O -1.72657769 0.19215316 17.70209495 +O 0.09542053 1.54978632 17.8324031 +C -0.45413824 0.57825021 17.33845799 +H -1.9885238 0.77298189 18.4421082 +""", +metal = "Pt", +facet = "111", +) diff --git a/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/dictionary.txt b/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/dictionary.txt new file mode 100644 index 0000000000..25689e32e2 --- /dev/null +++ b/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/dictionary.txt @@ -0,0 +1,1372 @@ +vacantX +1 X u0 p0 c0 + +C=C(C)C(C)=O +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +CCC(=O)O +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C=C(O)CCO +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} + +CC=CCN +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} + +CN=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C=C(C)C=CC +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC(=O)CN +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} + +C=C(C)C(=O)O +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} + +[Pt]N=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} + +N=C=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} + +OCC[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +OC#[Pt] +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]C=CC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +[Pt]N=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} + +C=C=C +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +OCC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +N=O +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CCO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CCC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C=CCC=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +[Pt]CCC[Pt] +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +COCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C=C(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CC=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +O=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} + +NN +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C=C=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +C=CCC(C)=O +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +NO +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C=C(C)C +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=C(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C(C#N)C=O +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C=CC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +[Pt]=CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +CN +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +O=CC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C#[Pt] +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +O=CCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} + +CC[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +[Pt]CCC#[Pt] +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C=C[Pt] +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C=O +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +[Pt]NN=O +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} + +CC(C)C=C=O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +NC#[Pt] +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[H][H] +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C=C(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +OC[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C=N +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +NN=O +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +[Pt]C=N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +NC[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +N#[Pt] +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C$[Pt] +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} + +N +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +O=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} + +ON=O +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC(C)=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CC(=C)N +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C[Pt] +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CN=C=C=C +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O=C(O)CO +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +OCO +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW} +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CN=CC +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[Pt]N=C +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CCCC(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=CC#[Pt] +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +[Pt]=CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C=C=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +O=C(O)O[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} + +CCC(=O)CC +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC(O)=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +N[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C=[Pt] +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +O=C=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +[Pt]CCC=[Pt] +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C=C=[Pt] +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +COCO +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} + +NC=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +O=C=CCC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +O=[Pt] +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NN[Pt] +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CCC(=O)CCO +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C=C(C)C(=C)O +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} + +NCC(=O)O +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} + +NN=[Pt] +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC(=O)CCO +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +ON[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +N=[Pt] +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +O=CC=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +CC(C)C(=O)O +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CC=C[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +O=CO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +CN[Pt] +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +O=C[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +CC=O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CO[Pt] +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CC(=O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +O=CO +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +O=C=C=[Pt] +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} + +C=C=CC(=C)C +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CCC(=O)[Pt] +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +O=C(O)O +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC=CCCO +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[Pt]C=CC#[Pt] +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +OC=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CCC=[Pt] +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CCC(=O)C(C)O +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C=C(O)CC +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CN=C=C=O +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CC#[Pt] +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCO[Pt] +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +CCO +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +CCC[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +O=C(O)CCO +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +CC(=O)CC=O +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +[Pt] +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CC(O)[Pt] +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +ON=[Pt] +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} + +CC(=O)O +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C#N +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +[Pt]C#N +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} + +CC(C)[Pt] +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/reactions.py b/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/reactions.py new file mode 100644 index 0000000000..95c44257be --- /dev/null +++ b/input/kinetics/libraries/Incite_Ru0001_foundation_BEEF_vdW/reactions.py @@ -0,0 +1,29685 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ru0001_foundation_BEEF_vdW" +shortDesc = u"INCITE Ru0001 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ru0001 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +entry( +index = 0, +label = "O=CC[Pt] + NN[Pt] <=> O=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.55873e-05,'m^2/(molecule*s)'), n=-0.498027, Ea=(93.8059,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01134, dn = +|- 0.0014533, dEa = +|- 0.00915285 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {12,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00456779 1.57265389 12.30877435 +Ru 2.73047063 1.57029373 12.3159271 +Ru 5.45545647 1.57504629 12.31173705 +Ru 1.3715682 3.92807312 12.31845613 +Ru 4.09332864 3.93423064 12.30548473 +Ru 6.82197758 3.93829199 12.28281816 +Ru 2.72974315 6.30190965 12.30163049 +Ru 5.4624928 6.30584364 12.30019282 +Ru 8.1884768 6.30925549 12.31692427 +Ru -0.02923229 -0.00966681 14.37097259 +Ru 2.72441127 0.01959147 14.47743479 +Ru 5.49598547 0.00198143 14.38167012 +Ru 1.38637391 2.3641784 14.39637881 +Ru 4.09692353 2.368484 14.38856059 +Ru 6.81544797 2.37736686 14.42974782 +Ru 2.75432945 4.72713521 14.38078204 +Ru 5.4814731 4.72015779 14.41790162 +Ru 8.21174438 4.70796951 14.39758185 +O 7.1365143 2.49490561 17.78289824 +C 6.70983502 4.24609998 16.15046568 +C 6.34682169 3.17602216 17.12336495 +H 7.83405599 4.41319295 16.31943494 +H 6.40214206 5.4581601 16.5472622 +H 5.25283577 3.07664184 17.27645178 +N 1.7817713 0.72672925 17.3089078 +N 2.60134859 -0.20608477 16.61252746 +H 1.84206108 0.60194603 18.31983442 +H 0.81071372 0.61844228 17.02310335 +H 3.52821317 -0.14075101 17.04014137 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 1, +label = "CN[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.73172e-10,'m^2/(molecule*s)'), n=1.40756, Ea=(60.5895,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02248, dn = +|- 0.00286408, dEa = +|- 0.0180379 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {10,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01169065 1.56956449 12.31862702 +Ru 2.71945941 1.58011513 12.29943158 +Ru 5.46736519 1.58191295 12.30799608 +Ru 1.35810001 3.9335118 12.30031862 +Ru 4.09593234 3.9432365 12.30038104 +Ru 6.82646957 3.92992765 12.29121769 +Ru 2.73195776 6.30021498 12.30572003 +Ru 5.43861971 6.29430556 12.31812824 +Ru 8.1804261 6.29876165 12.29829779 +Ru -0.00290035 -0.01291313 14.44889718 +Ru 2.76262378 0.02393477 14.36306036 +Ru 5.43315615 0.01621492 14.36729589 +Ru 1.36075853 2.35673677 14.37356707 +Ru 4.03794569 2.32553646 14.35865899 +Ru 6.7871865 2.41301163 14.44949619 +Ru 2.68272768 4.704367 14.42873986 +Ru 5.46772891 4.76230173 14.51167223 +Ru 8.21032254 4.77559072 14.34400363 +N 6.22061057 3.41092834 16.37630633 +C 5.44053455 2.68863205 17.41686706 +H 5.32482927 3.30468621 18.31637828 +H 4.4456885 2.44844438 17.03450502 +H 5.94498225 1.75650301 17.68120596 +H 7.09565504 3.73607993 16.78943529 +O 2.69732843 4.96786171 16.57296205 +C 4.87696518 5.94135528 16.28084624 +C 3.62402373 5.78057664 16.93057559 +H 5.56147054 6.60011508 16.82102489 +H 5.54488481 4.66533061 16.36573645 +H 3.42522791 6.36894417 17.84189626 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 2, +label = "[Pt]CCC#[Pt] + O[Pt] <=> O=[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.8491e-08,'m^2/(molecule*s)'), n=0.449897, Ea=(99.8969,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03251, dn = +|- 0.00412161, dEa = +|- 0.0259578 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 X u0 p0 c0 {5,S} +12 *2 X u0 p0 c0 {6,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 O u0 p2 c0 {12,D} +12 *5 X u0 p0 c0 {11,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00684655 1.56318581 12.31595054 +Ru 2.72517821 1.58778741 12.28507239 +Ru 5.46450328 1.57532398 12.32298153 +Ru 1.38514676 3.95395162 12.33554327 +Ru 4.09084382 3.94333774 12.26719755 +Ru 6.8068846 3.94608902 12.30445405 +Ru 2.73308165 6.30774721 12.27397671 +Ru 5.43465372 6.30014049 12.31394515 +Ru 8.19164811 6.31154149 12.29999881 +Ru 0.0454853 0.05351549 14.45072517 +Ru 2.72708699 0.0246143 14.37678252 +Ru 5.40471111 0.05180246 14.44217729 +Ru 1.34793484 2.3270952 14.37637676 +Ru 4.07326596 2.27604092 14.43589735 +Ru 6.86800911 2.41400275 14.39650358 +Ru 2.70643849 4.72479951 14.55810163 +Ru 5.55757424 4.7101778 14.48042751 +Ru 8.19425104 4.71986682 14.37700711 +C 4.83925119 3.91251538 16.97991032 +C 6.29103877 3.92803856 16.43378783 +C 4.10575647 3.82901577 15.67058615 +H 4.63586988 3.07596443 17.66159973 +H 4.60631596 4.84729261 17.50170651 +H 6.97836467 4.59452614 16.95815182 +H 6.71451032 2.89931517 16.5150494 +O 2.68700475 6.52713533 15.83380778 +H 2.27471221 5.2795717 16.11893876 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 3, +label = "CCC[Pt] + CN[Pt] <=> CN=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.52699e-14,'m^2/(molecule*s)'), n=2.58678, Ea=(122.191,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03109, dn = +|- 0.00394455, dEa = +|- 0.0248427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 *4 N u0 p1 c0 {13,S} {17,S} {18,S} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 *4 N u0 p1 c0 {14,S} {18,D} +14 C u0 p0 c0 {13,S} {15,S} {16,S} {17,S} +15 H u0 p0 c0 {14,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00423643 1.57400558 12.29409778 +Ru 2.72305753 1.58083672 12.30883796 +Ru 5.46527898 1.57983207 12.30294621 +Ru 1.36770246 3.93839244 12.29596686 +Ru 4.09917389 3.94943769 12.31445918 +Ru 6.82727371 3.93705907 12.30701005 +Ru 2.73515549 6.30145694 12.28923128 +Ru 5.45416775 6.29788462 12.30911433 +Ru 8.18891931 6.29851281 12.30081425 +Ru -0.00718376 -0.01242681 14.48063232 +Ru 2.73542349 0.02450966 14.38294727 +Ru 5.41372051 0.02329575 14.36986885 +Ru 1.36606817 2.36067488 14.37797699 +Ru 4.08125956 2.34648823 14.38808792 +Ru 6.83834636 2.33860749 14.3726384 +Ru 2.73519892 4.74072015 14.48682836 +Ru 5.52116403 4.69283847 14.44013714 +Ru 8.21881651 4.72625345 14.37469713 +C 5.10693775 3.66353979 17.83597159 +C 6.02844927 3.35774956 19.02480873 +C 5.68527441 4.73201189 16.90557457 +H 4.93351791 2.74265216 17.26505803 +H 4.12488728 3.9726971 18.20985406 +H 6.99933869 2.98634319 18.68079548 +H 5.58908031 2.59852994 19.67860694 +H 6.20795242 4.25494995 19.62461978 +H 6.66961919 4.39333756 16.54755016 +H 5.89458325 5.67458138 17.4310994 +N -0.6872669 -1.1823969 16.03522506 +C -1.40582823 -0.74480075 17.24287292 +H -2.19735024 -0.01832713 17.02339975 +H -1.86463623 -1.60366763 17.74558296 +H -0.70006668 -0.26494919 17.93284308 +H 0.44565647 -1.80691878 16.31097146 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 4, +label = "CCC[Pt] + O=CC=[Pt] <=> CCC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.79248e-12,'m^2/(molecule*s)'), n=0.562345, Ea=(79.4863,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04143, dn = +|- 0.00523022, dEa = +|- 0.0329398 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,D} +13 *1 C u0 p0 c0 {14,S} {15,S} {17,D} +14 C u0 p0 c0 {12,D} {13,S} {16,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 *2 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00449539 1.57037704 12.27567446 +Ru 2.73019927 1.57039326 12.31467 +Ru 5.46998125 1.580031 12.31459558 +Ru 1.35695202 3.93058909 12.31005921 +Ru 4.10953815 3.94401126 12.30555865 +Ru 6.82099189 3.93958627 12.3088974 +Ru 2.72738967 6.31692719 12.29575755 +Ru 5.45622941 6.30456066 12.27869798 +Ru 8.18291728 6.30591123 12.30783174 +Ru 0.0010027 0.00010216 14.43619376 +Ru 2.72132726 -0.01598744 14.37136985 +Ru 5.43801698 -0.02766485 14.42784058 +Ru 1.38451708 2.37801006 14.37711771 +Ru 4.04216867 2.34306613 14.37639745 +Ru 6.82235002 2.39634904 14.62130931 +Ru 2.73271989 4.7069952 14.36271188 +Ru 5.48001541 4.67403547 14.43909267 +Ru 8.22831425 4.73031229 14.3696009 +C 6.58554091 4.39365775 17.35445068 +C 6.48208412 3.7127674 18.72836928 +C 5.87133431 3.63475661 16.21886204 +H 6.13268577 5.39114087 17.42305927 +H 7.63830569 4.57059309 17.09394473 +H 5.43423105 3.5818394 19.01369801 +H 6.96638466 4.31996747 19.49722174 +H 6.95405692 2.72677336 18.73193472 +H 4.98724259 3.12262105 16.63896841 +H 6.77419611 2.33985029 16.32677867 +O 5.90014862 -0.25922643 16.48159418 +C 7.14840556 0.07055796 16.69656514 +C 7.77799595 1.24369343 16.17533144 +H 7.67460571 -0.51226077 17.46273946 +H 8.63297143 1.60326345 16.75468011 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 5, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.53528e-06,'m^2/(molecule*s)'), n=-0.109194, Ea=(74.2143,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02548, dn = +|- 0.00324138, dEa = +|- 0.0204142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {15,S} +11 *2 C u0 p0 c0 {10,S} {12,D} {16,S} +12 C u0 p0 c0 {11,D} {13,S} {14,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0090472 1.57476655 12.27475771 +Ru 2.73139447 1.57784029 12.31341449 +Ru 5.4674992 1.590411 12.29471726 +Ru 1.36736921 3.94786067 12.31931841 +Ru 4.0912489 3.95094522 12.28036004 +Ru 6.81554515 3.94389053 12.31268333 +Ru 2.74502229 6.31252459 12.29465273 +Ru 5.44747192 6.29502181 12.32307579 +Ru 8.18750315 6.31602204 12.31132318 +Ru -0.04443091 0.02440772 14.47099638 +Ru 2.73354503 0.04266794 14.3659089 +Ru 5.43485758 -0.00300419 14.36080758 +Ru 1.40836532 2.38223249 14.37176913 +Ru 4.08094048 2.3518471 14.36396762 +Ru 6.78286607 2.38947593 14.50049648 +Ru 2.75439105 4.73780225 14.37861896 +Ru 5.50597332 4.72026064 14.50323176 +Ru 8.20234923 4.78624364 14.40726879 +C 5.34890672 2.7473655 17.47500416 +C 6.76058866 4.54889453 16.35279616 +C 6.31335899 3.17222982 16.38207428 +H 5.88100078 2.67497406 18.43192533 +H 4.8737169 1.78748733 17.27177844 +H 4.55820442 3.49391589 17.59073445 +H 6.36077259 5.24604534 17.09514572 +H 7.88135332 4.74980572 16.34890764 +O 8.90426226 2.40406042 16.82227948 +C 7.53620462 0.51430042 16.63661457 +C 7.71499995 1.89020431 16.29589207 +H 6.52102693 0.15914041 16.78431494 +H 8.25672489 0.08072639 17.33044048 +H 9.03067678 3.33770624 16.54106834 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 6, +label = "[Pt]C=CC#[Pt] + NN[Pt] <=> NN=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.39227e-09,'m^2/(molecule*s)'), n=0.461403, Ea=(116.838,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02668, dn = +|- 0.00339185, dEa = +|- 0.0213618 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *1 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *3 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00326118 1.57682105 12.2856006 +Ru 2.7287519 1.57723989 12.27920133 +Ru 5.4669027 1.58117071 12.31203528 +Ru 1.35646741 3.94306608 12.3118244 +Ru 4.09759335 3.94165448 12.30182654 +Ru 6.82685555 3.93250953 12.27400097 +Ru 2.73201735 6.31555747 12.30180488 +Ru 5.45697745 6.29717318 12.30424966 +Ru 8.19403438 6.31558969 12.3032607 +Ru -0.02012762 0.00301721 14.3876795 +Ru 2.68488073 0.04461944 14.38677916 +Ru 5.47242266 -0.06324762 14.50751658 +Ru 1.39818673 2.35035724 14.36492853 +Ru 4.08387423 2.41081684 14.46136022 +Ru 6.82615422 2.27731425 14.54088315 +Ru 2.75156746 4.70285 14.37015901 +Ru 5.42030278 4.73767565 14.42970407 +Ru 8.24090847 4.74134474 14.50338188 +C 5.7176417 3.7595349 16.51214898 +C 5.27462071 2.39750986 16.1367481 +C 6.90703473 3.91140438 15.75932827 +H 5.39949959 4.30529081 17.40263209 +H 5.24248163 1.65507363 16.93940809 +N 7.39000315 6.8865826 16.43079253 +N 8.63532528 6.13313627 16.17330216 +H 7.63344999 7.76553111 16.88549504 +H 6.76596088 6.36003035 17.04415417 +H 8.01992045 4.78789205 16.25866973 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 7, +label = "OC[Pt] + C=C=C=[Pt] <=> OC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56643e-09,'m^2/(molecule*s)'), n=1.44256, Ea=(60.9875,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02412, dn = +|- 0.00307091, dEa = +|- 0.0193405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *1 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.02148642 1.58535422 12.32100212 +Ru 2.74440905 1.57777205 12.31546637 +Ru 5.45999106 1.58329462 12.27199895 +Ru 1.36682237 3.93873004 12.27391787 +Ru 4.10751579 3.92893181 12.31517858 +Ru 6.83795819 3.93173384 12.30942698 +Ru 2.73126768 6.30864674 12.28739606 +Ru 5.45956287 6.31218734 12.30859997 +Ru 8.20294617 6.30427231 12.29399813 +Ru 0.02296643 -0.01697238 14.38372864 +Ru 2.69349209 -0.03104879 14.37744413 +Ru 5.44348681 -0.0867605 14.44531011 +Ru 1.42066992 2.33325012 14.36878456 +Ru 4.03748146 2.3941869 14.47944601 +Ru 6.86709668 2.35392866 14.67307213 +Ru 2.73926981 4.71155554 14.38476415 +Ru 5.41917221 4.77483488 14.36698366 +Ru 8.1623581 4.67894089 14.44360791 +O 8.48351482 3.4782406 17.19509281 +C 7.58304694 3.82407585 16.20548544 +H 6.70136759 4.18247858 16.74920325 +H 6.73669774 1.81084965 16.21280652 +H 9.34111555 3.24205933 16.78871277 +C 4.84906294 -0.13536967 17.7198698 +C 5.08560862 0.36186905 16.50464163 +C 5.32939475 1.52332506 15.77864833 +H 4.77703498 0.53175243 18.5755859 +H 4.72878048 -1.19467482 17.89928918 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 8, +label = "C=C(C)[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27786e-06,'m^2/(molecule*s)'), n=0.207681, Ea=(91.9693,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01687, dn = +|- 0.00215558, dEa = +|- 0.0135758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00306731 1.58008146 12.27169434 +Ru 2.72424276 1.58609067 12.32398787 +Ru 5.46445782 1.59071686 12.30746663 +Ru 1.34589905 3.93367857 12.29261232 +Ru 4.0960103 3.94089367 12.30072855 +Ru 6.81693676 3.9365033 12.29579477 +Ru 2.71724499 6.32027222 12.28892655 +Ru 5.44792115 6.30212135 12.31653501 +Ru 8.18631281 6.30408797 12.31401031 +Ru -0.02014329 0.00059386 14.38786468 +Ru 2.71855618 0.02973149 14.37999143 +Ru 5.44335259 0.00985138 14.37620337 +Ru 1.34911175 2.37072112 14.39162034 +Ru 4.05828686 2.37259645 14.37823141 +Ru 6.79123659 2.37582527 14.64785983 +Ru 2.72650611 4.74370821 14.36849517 +Ru 5.40313262 4.75089609 14.36955786 +Ru 8.17114937 4.79126208 14.46830411 +C 5.58392284 2.6716089 17.64054559 +C 7.82575227 1.82324602 16.50427176 +C 6.65951394 2.65858548 16.59573593 +H 5.18845197 1.6551285 17.76681366 +H 4.7549866 3.32746108 17.36398824 +H 5.98830813 2.99113854 18.60728677 +H 8.81408841 2.27492885 16.67915803 +H 7.77248778 0.80692404 16.90815083 +O 8.92516321 5.266899 17.43476691 +C 7.85912789 5.08450718 16.54949826 +H 7.0525406 5.74437515 16.90172782 +H 7.3234843 3.99480138 16.70245563 +H 9.72099178 4.88014209 17.02979816 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 9, +label = "NC#[Pt] + NN=[Pt] <=> NN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.84432e-06,'m^2/(molecule*s)'), n=-0.666315, Ea=(144.063,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04194, dn = +|- 0.00529261, dEa = +|- 0.0333327 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {8,S} {9,S} +7 *4 N u0 p1 c0 {6,S} {10,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,S} {10,S} +6 N u0 p1 c0 {5,S} {8,S} {9,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00223031 1.56242705 12.25929531 +Ru 2.73384559 1.5712122 12.30263512 +Ru 5.46328102 1.57031794 12.30994476 +Ru 1.36341309 3.94142248 12.28974598 +Ru 4.09572057 3.94255322 12.31622581 +Ru 6.81649882 3.93529686 12.31564196 +Ru 2.72829995 6.31531667 12.30013814 +Ru 5.45476475 6.31700608 12.28223172 +Ru 8.18669974 6.31571498 12.288507 +Ru 0.00460378 -0.01207243 14.36440673 +Ru 2.68932013 -0.02443039 14.37417139 +Ru 5.46211404 -0.05736856 14.59202758 +Ru 1.32552248 2.3679871 14.37612169 +Ru 4.0098551 2.36590311 14.43972059 +Ru 6.84527311 2.41457356 14.45580605 +Ru 2.68075444 4.72352106 14.37853353 +Ru 5.4589975 4.7380759 14.48439346 +Ru 8.21428937 4.72234575 14.36836301 +N 4.74657182 2.57010163 16.66979743 +C 5.51765932 3.18231189 15.75569367 +H 4.14219182 3.14174214 17.25604755 +H 5.00852915 1.34084605 16.8186577 +N 5.52688332 -0.7216678 17.477066 +N 5.33640062 0.12623753 16.4906033 +H 5.79814063 -1.68081239 17.27973932 +H 5.476076 -0.39498888 18.43345296 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 10, +label = "C=C(C)[Pt] + C=C(O)[Pt] <=> C=C(C)C(=C)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.31441e-06,'m^2/(molecule*s)'), n=-0.0912128, Ea=(67.9712,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01473, dn = +|- 0.00188337, dEa = +|- 0.0118614 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01736159 1.56776975 12.33215874 +Ru 2.72725918 1.57331914 12.31241939 +Ru 5.46804607 1.56929459 12.28706579 +Ru 1.3679011 3.93179979 12.30860542 +Ru 4.10509745 3.93884424 12.29645304 +Ru 6.81550916 3.93342145 12.3083674 +Ru 2.74608873 6.31361694 12.29941702 +Ru 5.46677045 6.31571421 12.26641768 +Ru 8.19980021 6.30380724 12.31772405 +Ru -0.0199084 -0.04342306 14.50604459 +Ru 2.77788166 0.01607997 14.38200277 +Ru 5.47764905 0.01775643 14.37489956 +Ru 1.39458427 2.35101652 14.37133662 +Ru 4.06374594 2.35137507 14.36530163 +Ru 6.83848796 2.41784324 14.49564815 +Ru 2.69491799 4.69513404 14.35615292 +Ru 5.40997953 4.67321104 14.4836277 +Ru 8.23021616 4.70734828 14.39629759 +C 4.98618968 3.38430136 17.49765311 +C 7.23510311 3.74472592 16.36001554 +C 5.81392383 4.00481879 16.3897707 +H 5.27783822 2.33938705 17.63759204 +H 3.91535304 3.41475103 17.29618095 +H 5.17796914 3.91013683 18.44230781 +H 7.90118202 4.65889449 16.35717698 +H 7.65536383 3.06758763 17.11032117 +O 6.46043338 6.59107945 16.60194088 +C 4.05042391 6.35824376 16.65902738 +C 5.30462067 5.83548063 16.21594605 +H 3.23454947 5.66277511 16.82982184 +H 4.05741448 7.18463307 17.37332046 +H 6.1742255 7.40080447 17.06200582 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 11, +label = "OC[Pt] + ON[Pt] <=> OC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.92306e-06,'m^2/(molecule*s)'), n=0.834704, Ea=(132.136,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0635, dn = +|- 0.00793251, dEa = +|- 0.0499588 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {11,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00465609 1.5745444 12.28855401 +Ru 2.72906025 1.57605123 12.31240761 +Ru 5.46941328 1.58518126 12.30520525 +Ru 1.35920451 3.93650541 12.29905382 +Ru 4.10835509 3.94739074 12.29473257 +Ru 6.81503661 3.93803702 12.30096763 +Ru 2.73871771 6.3144416 12.29285862 +Ru 5.45307043 6.31217772 12.28790533 +Ru 8.18411731 6.30923227 12.30401005 +Ru 0.0295926 -0.01214148 14.44758549 +Ru 2.74741804 -0.01637926 14.37972542 +Ru 5.4388788 -0.00666157 14.39165187 +Ru 1.37262514 2.40716753 14.37481637 +Ru 4.02923154 2.34165857 14.38066677 +Ru 6.77346938 2.36915491 14.5510078 +Ru 2.69732702 4.7161735 14.37189327 +Ru 5.47421272 4.67256328 14.47553127 +Ru 8.22762762 4.74793383 14.3634411 +O 6.62684475 3.99420489 17.21119775 +C 5.84884597 3.54153342 16.16356927 +H 5.03115544 2.99260732 16.65481613 +H 6.70803611 1.01999333 15.83556309 +H 7.3277269 4.57863528 16.86435716 +O 8.57819429 0.85204892 17.45476462 +N 7.82311049 0.17833158 16.4694628 +H 7.27315871 -0.49057437 17.00810375 +H 9.20929184 1.39428491 16.93838651 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 12, +label = "COCO[Pt] + CC[Pt] <=> CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.6813e-15,'m^2/(molecule*s)'), n=2.66117, Ea=(87.3326,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0267, dn = +|- 0.0033943, dEa = +|- 0.0213772 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {18,S} +12 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00879053 1.57042178 12.30473323 +Ru 2.72939707 1.56805484 12.31399502 +Ru 5.45493696 1.58044831 12.29118503 +Ru 1.36148036 3.94422659 12.29898215 +Ru 4.09279392 3.94421619 12.30921031 +Ru 6.82842141 3.94530929 12.2944164 +Ru 2.73649492 6.30740675 12.31096466 +Ru 5.46392276 6.30233105 12.31182065 +Ru 8.18343175 6.30821301 12.31718968 +Ru -0.05390399 0.03703317 14.46250122 +Ru 2.71398692 0.00105538 14.39312814 +Ru 5.45863022 -0.02530524 14.40327881 +Ru 1.38978196 2.38497662 14.38188925 +Ru 4.07549737 2.40320076 14.42180216 +Ru 6.87434391 2.31981339 14.38865802 +Ru 2.70792252 4.71952171 14.37852817 +Ru 5.4471118 4.75633231 14.38754085 +Ru 8.18663034 4.71677753 14.38624109 +O 3.71769305 1.81387633 18.06143349 +O 4.94419641 2.85422653 16.41625285 +C 4.32394661 3.03689319 17.65464452 +C 3.16880363 1.90206021 19.37794341 +H 3.56006099 3.8274805 17.56483759 +H 5.08477042 3.33951382 18.39505168 +H 2.69163408 0.9443707 19.5813125 +H 2.41762396 2.70093894 19.4461401 +H 3.95109494 2.08473282 20.12629165 +C 7.63147953 0.91457351 17.40083595 +C 6.82379298 0.96215276 16.08849381 +H 7.01216711 1.25730368 18.2413166 +H 8.50976004 1.56138395 17.34204538 +H 7.97390911 -0.09756092 17.63858937 +H 5.9172077 0.28273131 16.30147141 +H 5.96553772 2.08914307 16.28970216 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 13, +label = "[Pt]C=CC#[Pt] + O=CC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.93958e-14,'m^2/(molecule*s)'), n=1.57567, Ea=(87.9147,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02104, dn = +|- 0.00268313, dEa = +|- 0.0168983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00847975 1.57486954 12.28685423 +Ru 2.74508101 1.56883829 12.31171793 +Ru 5.45873035 1.59093892 12.32061388 +Ru 1.36529178 3.94397588 12.28269786 +Ru 4.08817104 3.94286521 12.29138858 +Ru 6.82403833 3.94193719 12.30455433 +Ru 2.71923693 6.30546127 12.30911769 +Ru 5.47623087 6.30222128 12.31114425 +Ru 8.19457983 6.30852468 12.30159889 +Ru 0.01781209 -0.01827225 14.38453316 +Ru 2.66971937 0.03214051 14.43943455 +Ru 5.50599612 0.02972526 14.50244792 +Ru 1.38802505 2.34242194 14.38134875 +Ru 4.04028175 2.42202529 14.47259724 +Ru 6.88257223 2.30050786 14.45915311 +Ru 2.73594975 4.7086896 14.36578138 +Ru 5.38686113 4.75384443 14.45693011 +Ru 8.16741234 4.64415508 14.5077335 +C 5.58586826 3.31507299 16.43907798 +C 5.39787407 1.93850773 15.97938646 +C 6.69313029 4.05768935 15.89714419 +H 5.09260602 3.65225326 17.35374616 +H 5.22207422 1.22645516 16.78752876 +O 3.89030465 -0.49504784 18.11443755 +C 3.68575452 -0.97376325 17.03955616 +C 4.07740072 -0.82659273 15.65799452 +H 2.95194528 -2.14746629 16.81246741 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 14, +label = "CC(O)[Pt] + CO[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.50522e-11,'m^2/(molecule*s)'), n=0.800214, Ea=(87.6002,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0311, dn = +|- 0.00394615, dEa = +|- 0.0248527 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00205753 1.60232361 12.3118601 +Ru 2.7365235 1.59777441 12.3170987 +Ru 5.46077156 1.5859659 12.28008941 +Ru 1.37105751 3.94275718 12.28379814 +Ru 4.10900224 3.93738428 12.2996789 +Ru 6.82915385 3.93692156 12.30696678 +Ru 2.73410652 6.32899973 12.30960109 +Ru 5.46685378 6.31556198 12.31931915 +Ru 8.20211412 6.31670019 12.31209849 +Ru 0.02319637 0.00113421 14.37772625 +Ru 2.72409646 -0.00299808 14.37837865 +Ru 5.48766868 -0.01858897 14.375766 +Ru 1.38389993 2.38684278 14.38193078 +Ru 4.10536488 2.38105275 14.45005259 +Ru 6.87737562 2.4172571 14.62623925 +Ru 2.73914693 4.756074 14.37331735 +Ru 5.46842798 4.78080584 14.37419842 +Ru 8.22265323 4.77783275 14.37252207 +O 7.17108011 3.73187912 17.31448369 +C 7.52983234 1.43736569 17.55221243 +C 7.13231734 2.5586627 16.61299863 +H 7.37077165 0.46713748 17.08377296 +H 6.94875616 1.48997313 18.47994226 +H 8.58604664 1.53122532 17.82318399 +H 5.81370352 2.30850091 16.23780604 +H 6.93360769 4.47480035 16.71390274 +O 4.40659062 2.07985242 16.5296706 +C 3.84922642 2.91886095 17.54597168 +H 4.36796347 2.72226867 18.49423284 +H 3.96080375 3.97925662 17.29701517 +H 2.78461183 2.69868547 17.67672273 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 15, +label = "CC[Pt] + O=CO[Pt] <=> CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.94948e-08,'m^2/(molecule*s)'), n=1.1997, Ea=(105.424,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07253, dn = +|- 0.0090215, dEa = +|- 0.0568172 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00359402 1.58947062 12.31398169 +Ru 2.74207538 1.5678046 12.29922602 +Ru 5.46842803 1.57665662 12.32642462 +Ru 1.37161696 3.93436436 12.29798523 +Ru 4.09018365 3.93471503 12.31609231 +Ru 6.8493035 3.93351109 12.26941454 +Ru 2.73357328 6.30751789 12.30077917 +Ru 5.47101706 6.30049896 12.30352336 +Ru 8.20394165 6.30367294 12.31121946 +Ru 0.03749002 0.03578665 14.37851007 +Ru 2.74095681 0.03284549 14.37071545 +Ru 5.48621343 -0.0032622 14.4532135 +Ru 1.42837458 2.34884011 14.37866436 +Ru 4.05873792 2.34750038 14.39184543 +Ru 6.82754488 2.34004729 14.49837368 +Ru 2.72506995 4.71382464 14.38047319 +Ru 5.45785606 4.72849777 14.39470192 +Ru 8.20068426 4.72294933 14.43324132 +C 7.44121902 3.85799596 17.27631668 +C 6.89176729 3.92334403 15.85270581 +H 6.7899161 3.25926887 17.92311124 +H 7.53339782 4.85787106 17.71620588 +H 8.43414316 3.40538378 17.27094822 +H 5.82025193 4.47758452 16.09723141 +H 7.342752 0.97907125 15.89435462 +O 7.84233218 0.42157702 16.99602031 +O 6.0399116 -0.95903134 16.82300085 +C 7.03598938 -0.49144713 17.42643898 +H 7.28783145 -0.86730343 18.44299589 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 16, +label = "CC[Pt] + ON[Pt] <=> ON=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000138306,'m^2/(molecule*s)'), n=-0.363546, Ea=(-67.5594,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05237, dn = +|- 0.00657676, dEa = +|- 0.0414202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {11,S} {12,S} +11 *4 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01118879 1.5935395 12.3155099 +Ru 2.74239546 1.59401331 12.31115084 +Ru 5.47457344 1.59749373 12.2990909 +Ru 1.37694056 3.95969109 12.29770143 +Ru 4.11964629 3.97231743 12.31683695 +Ru 6.81732261 3.97306873 12.32246824 +Ru 2.74987703 6.3174548 12.31529445 +Ru 5.46758921 6.31470078 12.26788272 +Ru 8.19749342 6.31168236 12.30568249 +Ru -0.07819506 0.0747501 14.43425021 +Ru 2.8475836 0.06938254 14.42150773 +Ru 5.47208637 0.01350599 14.38006323 +Ru 1.37572788 2.42827772 14.38081372 +Ru 4.1295318 2.35670775 14.37211765 +Ru 6.82745686 2.36677438 14.37852963 +Ru 2.70522148 4.7606543 14.37724646 +Ru 5.46649336 4.66484068 14.55790183 +Ru 8.23814838 4.7571614 14.37290071 +C 4.18805202 4.66733605 17.87005668 +C 5.44938583 4.37067094 17.05600467 +H 3.26742095 4.32731634 17.38947905 +H 4.08726171 5.73769277 18.08128295 +H 4.2403553 4.15677015 18.84360004 +H 5.66884563 3.30949013 16.91151188 +H 6.34150609 4.81298021 17.51833504 +O 1.3573123 2.60820391 16.35468835 +N 1.3955537 -0.56230587 15.51139914 +H 1.40917008 -1.45205309 16.24964109 +H 2.02511125 2.02925999 16.76607551 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 17, +label = "[Pt]CCC#[Pt] + C=C=C[Pt] <=> [Pt]=CCC#[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.41559e-08,'m^2/(molecule*s)'), n=0.492167, Ea=(116.614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01187, dn = +|- 0.00152043, dEa = +|- 0.00957563 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01843922 1.55300297 12.26944103 +Ru 2.73017852 1.57108984 12.2829514 +Ru 5.46365904 1.57077406 12.300189 +Ru 1.36797084 3.92159368 12.30610488 +Ru 4.1037357 3.94017552 12.28607201 +Ru 6.83387518 3.92917095 12.28468883 +Ru 2.73085668 6.28749359 12.30204688 +Ru 5.46904365 6.30248049 12.29899455 +Ru 8.17523345 6.31286753 12.32218966 +Ru -0.02187596 0.02557512 14.38184091 +Ru 2.74473318 0.02181509 14.67981488 +Ru 5.49459713 -0.01031701 14.37869776 +Ru 1.3679621 2.35589203 14.40641273 +Ru 4.09205126 2.30998261 14.39215843 +Ru 6.83452338 2.35661186 14.47934745 +Ru 2.72315803 4.69906311 14.48434372 +Ru 5.42604221 4.8163208 14.44691375 +Ru 8.25742775 4.76381978 14.42574389 +C 6.54905552 4.76297953 16.899221 +C 5.80563779 5.93718526 16.21413959 +C 6.87756144 3.97769087 15.64294981 +H 5.86444392 4.21197877 17.55895979 +H 7.42691669 5.04364912 17.50120951 +H 5.01745326 6.39396936 16.8254168 +H 6.68956017 7.27381641 16.36469622 +C 2.51937554 4.00086695 16.61268571 +C 2.49013215 2.65565823 16.07619977 +C 3.32950916 1.51947083 16.21707638 +H 3.36159752 4.27225025 17.25346 +H 1.57295747 4.39202861 16.97695167 +H 3.9857742 1.34569685 17.07278916 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 18, +label = "C=CC[Pt] + N=[Pt] <=> C=CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41143e-07,'m^2/(molecule*s)'), n=0.725491, Ea=(174.167,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0272, dn = +|- 0.00345763, dEa = +|- 0.0217761 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *3 C u0 p0 c0 {5,S} {9,S} {12,D} +7 C u0 p0 c0 {5,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00837751 1.58125087 12.31667542 +Ru 2.73286402 1.56792623 12.31315211 +Ru 5.45971665 1.57812406 12.28571935 +Ru 1.37536776 3.95234177 12.30348562 +Ru 4.12280312 3.95036705 12.33542578 +Ru 6.81410828 3.93888351 12.28569507 +Ru 2.73712528 6.30871466 12.28951238 +Ru 5.45981941 6.30737206 12.26914646 +Ru 8.18224854 6.30469662 12.31678324 +Ru -0.05926432 0.05554471 14.44046128 +Ru 2.75229484 0.04804584 14.44574517 +Ru 5.46619338 -0.00403387 14.37752358 +Ru 1.40728883 2.40454396 14.367759 +Ru 4.05081104 2.32777319 14.38548843 +Ru 6.83339228 2.32123735 14.45828242 +Ru 2.72075234 4.70776042 14.38667542 +Ru 5.45525117 4.71087016 14.61467253 +Ru 8.23214824 4.71136776 14.40183734 +C 6.66499828 3.02456554 17.12574263 +C 6.8446543 3.81992247 15.90208001 +C 5.49581994 2.60303792 17.65895846 +H 7.59050146 2.75916791 17.63753687 +H 7.72537807 4.55121615 16.19051162 +H 4.76890959 5.32548068 16.05483273 +H 5.48627926 1.98473535 18.54855901 +H 4.53856969 2.87144006 17.22591076 +N 5.39020686 6.48100885 15.81460326 +H 5.53392574 6.69477058 16.80139852 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 19, +label = "C=CC[Pt] + O=C(O)O[Pt] <=> C=CC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.64402e-14,'m^2/(molecule*s)'), n=1.75339, Ea=(130.071,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01411, dn = +|- 0.001805, dEa = +|- 0.0113678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00315093 1.58687429 12.31351209 +Ru 2.72548343 1.58335149 12.32234895 +Ru 5.45858102 1.5746971 12.28895089 +Ru 1.36820441 3.93017702 12.31624749 +Ru 4.10587587 3.9412187 12.31510581 +Ru 6.8288408 3.94194895 12.27524848 +Ru 2.73515058 6.31198056 12.30006105 +Ru 5.45998697 6.30784517 12.30758205 +Ru 8.19530111 6.30827703 12.32132237 +Ru -0.0211066 -0.01439548 14.36675193 +Ru 2.71401318 0.01978163 14.39956534 +Ru 5.48205425 -0.02219292 14.3746523 +Ru 1.38820633 2.3571646 14.39634244 +Ru 4.08496827 2.37555336 14.40122643 +Ru 6.80697933 2.3502599 14.54114537 +Ru 2.74922044 4.74140539 14.3719779 +Ru 5.45764035 4.76817227 14.43299523 +Ru 8.2553199 4.73830447 14.39028459 +C 6.61484481 2.83291968 16.64825866 +C 6.77042939 4.14337773 16.05163164 +C 5.4422141 2.04225072 16.39787057 +H 7.40247103 2.43518269 17.28094629 +H 7.78237069 4.55060167 16.37289306 +H 6.26794248 5.46700756 16.45960074 +H 5.3829855 1.07785298 16.89893077 +H 4.46774452 2.59157757 16.43918137 +O 5.48310903 6.68783963 18.59722365 +O 6.53119438 6.67305341 16.6444779 +O 5.62252601 8.61286648 17.37682773 +C 5.86818029 7.41880181 17.51003405 +H 5.01782601 7.29552967 19.19345484 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 20, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01444e-08,'m^2/(molecule*s)'), n=0.976032, Ea=(120.159,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02669, dn = +|- 0.00339314, dEa = +|- 0.0213699 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {12,S} +10 O u0 p2 c0 {11,D} +11 *2 C u0 p0 c0 {9,S} {10,D} {13,S} +12 H u0 p0 c0 {9,S} +13 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00668577 1.58095335 12.314636 +Ru 2.73131079 1.57603214 12.30491706 +Ru 5.45934845 1.5920936 12.29711315 +Ru 1.36023993 3.94492743 12.3183134 +Ru 4.10453943 3.94768966 12.30897883 +Ru 6.81570936 3.94328108 12.29381284 +Ru 2.73365864 6.30472828 12.31046405 +Ru 5.45620077 6.29608948 12.31192514 +Ru 8.17601937 6.30309906 12.30057965 +Ru 0.00289273 0.04639781 14.41378532 +Ru 2.77101074 0.02684856 14.37748774 +Ru 5.43266969 0.01689559 14.37426406 +Ru 1.36325846 2.37393698 14.36698149 +Ru 4.10355313 2.33097207 14.38382053 +Ru 6.81307909 2.361016 14.37509512 +Ru 2.69600542 4.6965 14.39765303 +Ru 5.45151935 4.73609307 14.66078821 +Ru 8.19626544 4.73153106 14.36705294 +C 5.58845363 3.89857161 18.17535173 +C 6.12485667 4.70862042 17.00590401 +H 6.43092123 3.63019834 18.82338963 +H 5.1127518 2.97204102 17.84846995 +H 4.87075814 4.45900578 18.77749279 +H 6.94843805 4.15395699 16.54002747 +H 6.48959167 5.69420864 17.28520004 +O 3.31429233 4.7084869 16.68592187 +O 4.3484505 6.73366029 16.57995457 +C 4.42155246 5.50637576 16.22488248 +H 2.74067393 5.30726924 17.20602905 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 21, +label = "CC[Pt] + N[Pt] <=> CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.21244e-08,'m^2/(molecule*s)'), n=0.711897, Ea=(108.31,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03997, dn = +|- 0.00504921, dEa = +|- 0.0317998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00091767 1.57457196 12.29856028 +Ru 2.73173373 1.56959492 12.31404008 +Ru 5.46166809 1.56803553 12.30201829 +Ru 1.366267 3.93988313 12.29613336 +Ru 4.10060584 3.94927433 12.31306644 +Ru 6.8269704 3.94288443 12.31484137 +Ru 2.73229973 6.30799389 12.30535387 +Ru 5.46139529 6.30581127 12.28953511 +Ru 8.18949975 6.3047954 12.30425193 +Ru 0.03677023 -0.02334144 14.37005457 +Ru 2.70229046 -0.02484577 14.38026267 +Ru 5.47821437 -0.01427386 14.474353 +Ru 1.34729854 2.36082269 14.38618626 +Ru 4.04939062 2.39113955 14.38635021 +Ru 6.80832621 2.41452981 14.42017209 +Ru 2.71028966 4.73353387 14.37961909 +Ru 5.47312305 4.67286208 14.45871336 +Ru 8.22175794 4.73475046 14.38510705 +C 5.97628129 3.877338 17.41269952 +C 5.58179333 3.13319484 16.12062327 +H 5.36179768 4.76585935 17.5834586 +H 7.01968222 4.19571601 17.3683463 +H 5.85873772 3.21831529 18.28306988 +H 4.4899597 2.82643241 16.29487029 +H 5.93105875 1.87061388 16.32171787 +N 5.70055493 0.40456006 16.5402319 +H 4.87020764 0.20157702 17.09570105 +H 6.49251882 -0.05539567 16.98424453 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 22, +label = "C=C=C=[Pt] + N=[Pt] <=> N#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23804e-07,'m^2/(molecule*s)'), n=0.494537, Ea=(119.69,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00732, dn = +|- 0.000939366, dEa = +|- 0.0059161 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *5 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *1 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *2 X u0 p0 c0 {6,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 N u0 p1 c0 {9,T} +9 *5 X u0 p0 c0 {8,T} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00306786 1.57441924 12.31701974 +Ru 2.72976314 1.57319701 12.31943586 +Ru 5.4564646 1.57703947 12.2868313 +Ru 1.36089832 3.94848337 12.30813892 +Ru 4.12314008 3.95474493 12.33854635 +Ru 6.82488741 3.95328848 12.27341041 +Ru 2.72793289 6.30508914 12.29650274 +Ru 5.4614246 6.30439486 12.27458395 +Ru 8.1699476 6.30679239 12.32744308 +Ru -0.07766321 0.04674567 14.4454703 +Ru 2.77063582 0.07630482 14.47701975 +Ru 5.44613506 -0.0151482 14.39365471 +Ru 1.39963747 2.40985293 14.3681403 +Ru 4.07025518 2.34326662 14.39092215 +Ru 6.81161848 2.31884662 14.42092199 +Ru 2.69208075 4.70809063 14.38657956 +Ru 5.44295054 4.73756925 14.57217053 +Ru 8.27780424 4.74295044 14.47482483 +C 6.97305935 2.25529937 17.73526771 +C 6.93856063 2.81195638 16.5263163 +C 6.93314892 3.92519104 15.72727632 +H 7.02975906 2.87668109 18.62506259 +H 6.94329383 1.18192396 17.8750232 +N 5.39793558 6.53766297 15.61634233 +H 5.07329954 5.23817788 16.13319797 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 23, +label = "CC[Pt] + C=C[Pt] <=> CC=[Pt] + C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.98409e-10,'m^2/(molecule*s)'), n=1.60659, Ea=(34.5978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02128, dn = +|- 0.00271261, dEa = +|- 0.017084 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01948799 1.58597749 12.3090626 +Ru 2.73693535 1.57231171 12.26141988 +Ru 5.45597054 1.58188016 12.30978029 +Ru 1.36714986 3.93636524 12.3174785 +Ru 4.09276317 3.94012493 12.27508619 +Ru 6.81628175 3.95316052 12.28121891 +Ru 2.7340916 6.30358923 12.30374599 +Ru 5.47795587 6.32082204 12.30121453 +Ru 8.18442925 6.3192005 12.3107519 +Ru -0.04408198 0.01469175 14.37477608 +Ru 2.79583373 -0.00588455 14.72154924 +Ru 5.53480864 0.00698771 14.37663906 +Ru 1.34938991 2.38516853 14.47811241 +Ru 4.14230087 2.42059877 14.40230477 +Ru 6.81533764 2.33839226 14.36734443 +Ru 2.77247004 4.78505507 14.35925438 +Ru 5.51105558 4.77394354 14.43756635 +Ru 8.19368492 4.72730496 14.40494818 +C 6.13366557 5.44898653 17.42253189 +C 6.66755753 5.39658911 15.99298439 +H 6.03647157 4.43289454 17.82237827 +H 5.14997376 5.92020842 17.45548057 +H 6.80970048 6.00547951 18.08390986 +H 7.73705019 4.91753998 16.19081731 +H 7.53450288 7.43086381 16.1802741 +C 1.55909665 2.13660199 16.67545049 +C 2.72063603 1.71172724 15.95094737 +H 0.86540985 1.39874106 17.06170534 +H 1.61670068 3.05536786 17.25560314 +H 3.66452773 2.30977444 16.26699443 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 24, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.91174e-08,'m^2/(molecule*s)'), n=0.299828, Ea=(104.502,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03224, dn = +|- 0.0040883, dEa = +|- 0.025748 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 N u0 p1 c0 {2,S} {3,D} +2 *3 H u0 p0 c0 {1,S} +3 *6 X u0 p0 c0 {1,D} +4 *2 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +10 X u0 p0 c0 {6,T} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,T} +10 *6 X u0 p0 c0 {9,T} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01097592 1.58519278 12.29643085 +Ru 2.73218198 1.58104516 12.2821655 +Ru 5.45460209 1.60466261 12.29106044 +Ru 1.36630595 3.95121827 12.30092841 +Ru 4.11113343 3.96122175 12.33170061 +Ru 6.82555364 3.95313368 12.28432386 +Ru 2.73283203 6.3133426 12.30918246 +Ru 5.46347055 6.31020322 12.2852846 +Ru 8.17763977 6.30864581 12.32388995 +Ru -0.0646313 0.08292997 14.43948776 +Ru 2.79741942 0.09673888 14.44815627 +Ru 5.46539442 -0.01003125 14.38948242 +Ru 1.40441783 2.42072446 14.35211088 +Ru 4.10994827 2.36356337 14.49380991 +Ru 6.80743455 2.30471413 14.47411912 +Ru 2.64717399 4.72295262 14.39941214 +Ru 5.40294654 4.79179853 14.58804797 +Ru 8.25473109 4.74484729 14.4871546 +C 5.79546648 3.65947812 16.54333301 +C 5.37954975 2.27620539 16.12424434 +C 6.95222069 3.92666891 15.72302119 +H 5.64530487 4.07645072 17.54423927 +H 5.35591662 1.50464937 16.89540578 +N 5.46229699 6.59678196 15.52841437 +H 4.58325302 4.42290224 16.00518815 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 25, +label = "C[Pt] + N[Pt] <=> C=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.19976e-08,'m^2/(molecule*s)'), n=0.569433, Ea=(117.771,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01366, dn = +|- 0.00174829, dEa = +|- 0.0110107 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 *4 C u0 p0 c0 {7,S} {8,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00383843 1.56879911 12.3017604 +Ru 2.72999499 1.57530964 12.28916418 +Ru 5.46031509 1.57039729 12.30386177 +Ru 1.3667816 3.93990137 12.29622533 +Ru 4.09214333 3.93865665 12.31635593 +Ru 6.82640868 3.94491295 12.31184413 +Ru 2.73026019 6.30744494 12.30686621 +Ru 5.45917765 6.30425237 12.30646564 +Ru 8.19243448 6.30937677 12.30794989 +Ru 0.02643672 -0.00750146 14.37921527 +Ru 2.70565939 -0.00213742 14.37177156 +Ru 5.44874699 -0.01749445 14.48155925 +Ru 1.3845313 2.36532374 14.38349524 +Ru 4.12513866 2.40961675 14.4225423 +Ru 6.85473983 2.40299234 14.39206514 +Ru 2.71122561 4.72998436 14.38436298 +Ru 5.45401539 4.70698999 14.42708655 +Ru 8.21093894 4.73211492 14.37830327 +C 5.38327515 2.95365372 16.09836873 +H 6.4751647 2.73008032 16.34388928 +H 5.12097775 3.75150791 16.80539556 +H 5.06446223 1.75085089 16.50039217 +N 5.28434728 0.30606859 16.57218734 +H 4.51312492 -0.18242851 17.02275615 +H 6.13215611 0.08555467 17.09379657 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 26, +label = "CC[Pt] + NN[Pt] <=> CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.48863e-10,'m^2/(molecule*s)'), n=1.53041, Ea=(105.807,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01414, dn = +|- 0.00180878, dEa = +|- 0.0113917 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00435048 1.57354045 12.29301535 +Ru 2.72851429 1.57123375 12.3126928 +Ru 5.45998824 1.57010408 12.29979958 +Ru 1.36247745 3.94122159 12.29474963 +Ru 4.09522598 3.94839197 12.31211096 +Ru 6.82418086 3.94269502 12.31346835 +Ru 2.72647321 6.3085067 12.30940241 +Ru 5.45848022 6.30466344 12.28960143 +Ru 8.18541259 6.30971925 12.30386228 +Ru 0.02953462 -0.02120935 14.36970736 +Ru 2.69498458 -0.01841399 14.37720235 +Ru 5.46763475 -0.0214231 14.49133639 +Ru 1.3385925 2.36377475 14.38586698 +Ru 4.04656534 2.39153061 14.39057275 +Ru 6.80230624 2.41341885 14.42201657 +Ru 2.70603491 4.73181512 14.3802221 +Ru 5.46547823 4.68159199 14.4511881 +Ru 8.21335436 4.73713625 14.38386593 +C 5.96106348 3.80641331 17.40328018 +C 5.57273402 3.06379844 16.11042627 +H 5.32332004 4.67643371 17.58130489 +H 6.9962002 4.14771401 17.35922974 +H 5.86108665 3.14087462 18.27198131 +H 4.47439395 2.76395976 16.28469726 +H 5.90804689 1.80571839 16.31840323 +N 4.70830443 -0.05872254 17.51143961 +N 5.7055687 0.35962981 16.56417344 +H 4.80363912 0.49278835 18.366869 +H 3.79773979 0.14903449 17.10430434 +H 6.60263067 0.03020732 16.92541632 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 27, +label = "O=C(O)O[Pt] + OC[Pt] <=> OC=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.68151e-13,'m^2/(molecule*s)'), n=1.74812, Ea=(156.307,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0512, dn = +|- 0.00643258, dEa = +|- 0.0405122 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {12,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {9,S} {11,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00268608 1.55804865 12.2988547 +Ru 2.73090552 1.55936271 12.32213175 +Ru 5.4527953 1.57391741 12.28228025 +Ru 1.3601363 3.9439616 12.3076375 +Ru 4.10263886 3.94302584 12.31443363 +Ru 6.82790767 3.9562516 12.28482719 +Ru 2.73516344 6.3052809 12.30990962 +Ru 5.44894716 6.30122017 12.32570994 +Ru 8.18292648 6.29776241 12.3171279 +Ru -0.03700018 0.05780616 14.48097915 +Ru 2.70840478 0.00982731 14.40547452 +Ru 5.43091139 -0.01719052 14.40317715 +Ru 1.39966891 2.37906778 14.37558737 +Ru 4.05526835 2.35868083 14.36581449 +Ru 6.8540958 2.32579468 14.38733208 +Ru 2.7280949 4.70832889 14.38420398 +Ru 5.47035287 4.69826327 14.42545905 +Ru 8.22917908 4.71066692 14.36569841 +O 7.28577557 3.9027866 18.50729042 +O 5.99984825 3.86544403 16.69302252 +O 6.77861537 5.86103476 17.45157033 +C 6.67498681 4.64167196 17.5248479 +H 7.75695167 4.53544962 19.07188162 +O 5.87416585 0.54978427 16.61190533 +C 7.05413524 1.30064332 16.17544195 +H 7.8143536 1.28081563 16.96226925 +H 6.53462783 2.735997 16.39956403 +H 6.1494226 -0.21192866 17.15092247 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 28, +label = "[Pt]C=CC#[Pt] + CC(C)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.08324e-08,'m^2/(molecule*s)'), n=0.64935, Ea=(120.304,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03288, dn = +|- 0.00416829, dEa = +|- 0.0262518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01058832 1.57918652 12.29419697 +Ru 2.72562806 1.57345643 12.2810437 +Ru 5.45502224 1.60100324 12.31444123 +Ru 1.36685579 3.92297896 12.3087105 +Ru 4.0966393 3.94553859 12.29659713 +Ru 6.83359822 3.93514691 12.27782158 +Ru 2.73429629 6.31226429 12.30968232 +Ru 5.46313031 6.30843002 12.29926447 +Ru 8.18244977 6.30485478 12.31446595 +Ru -0.01256824 -0.01914362 14.38043509 +Ru 2.73331634 -8.303e-05 14.37022081 +Ru 5.4574166 -0.02636445 14.37425282 +Ru 1.39697221 2.36613013 14.51900504 +Ru 4.09936307 2.37910919 14.45133003 +Ru 6.81741699 2.28520628 14.52064689 +Ru 2.73367557 4.75489428 14.36676043 +Ru 5.44388016 4.75406643 14.46254048 +Ru 8.18270389 4.74478045 14.41557196 +C 5.64413366 3.62871162 16.48780117 +C 5.32223068 2.25565755 16.11089508 +C 6.88484514 3.94652257 15.82072408 +H 5.25744575 4.14218143 17.37303926 +H 5.15304001 1.50903178 16.8910189 +C 1.3956453 1.16601417 17.36860277 +C 1.0538482 3.62074122 17.27847717 +C 1.33628595 2.44248388 16.55908076 +H 1.33373246 1.35529735 18.44725089 +H 2.33336289 0.63282267 17.17148646 +H 0.58925127 0.47403158 17.09405564 +H 1.40662848 4.58541245 16.91704538 +H 0.98158246 3.56347389 18.36848001 +H -0.2418022 3.91957073 16.67897016 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 29, +label = "[Pt]CCC#[Pt] + CN[Pt] <=> [Pt]=CCC#[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.26174e-09,'m^2/(molecule*s)'), n=1.66913, Ea=(125.038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02486, dn = +|- 0.00316325, dEa = +|- 0.019922 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00060701 1.56726006 12.30165816 +Ru 2.73334216 1.57325108 12.30534657 +Ru 5.45893552 1.57324591 12.29402868 +Ru 1.37132173 3.93757128 12.32093794 +Ru 4.08619318 3.93010593 12.29376582 +Ru 6.80118867 3.93911715 12.31100541 +Ru 2.73622576 6.30156645 12.30787425 +Ru 5.45273919 6.30057641 12.29195399 +Ru 8.17561745 6.30742214 12.29974555 +Ru -0.00683301 0.02507551 14.37505335 +Ru 2.73208912 0.00678302 14.49855788 +Ru 5.49158014 -0.01295027 14.38434082 +Ru 1.3297642 2.34486009 14.37002965 +Ru 4.10138281 2.28378923 14.44079101 +Ru 6.86194029 2.34671267 14.39418057 +Ru 2.68638082 4.75000327 14.47555705 +Ru 5.5349513 4.70966584 14.50762147 +Ru 8.2358103 4.69359222 14.37895003 +C 4.65389273 3.97455603 17.02854463 +C 6.02711794 4.39227785 16.50988789 +C 4.00636098 3.8547632 15.66311911 +H 4.63869885 3.04048446 17.60642193 +H 4.16921561 4.75496778 17.63184028 +H 6.88264658 3.82595691 16.90016825 +H 6.41562273 5.66782305 16.66223122 +N 6.91088328 6.89866858 16.62365757 +C 6.17142052 7.74480573 17.5727943 +H 6.45213693 8.79860446 17.48015551 +H 5.10145502 7.66849388 17.36409247 +H 6.3559157 7.421714 18.60399831 +H 7.88135964 6.81621312 16.92739377 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 30, +label = "C[Pt] + O=[Pt] <=> C=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.60664e-08,'m^2/(molecule*s)'), n=0.685724, Ea=(138.347,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02564, dn = +|- 0.00326131, dEa = +|- 0.0205396 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 O u0 p2 c0 {7,D} +7 *2 X u0 p0 c0 {6,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 X u0 p0 c0 {4,D} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00185185 1.57221757 12.30633148 +Ru 2.73571784 1.57410343 12.30610186 +Ru 5.45134621 1.570284 12.33648677 +Ru 1.36436464 3.94825143 12.32139988 +Ru 4.08815719 3.93368424 12.26992039 +Ru 6.82184354 3.94744904 12.28705671 +Ru 2.72748266 6.29079927 12.30585813 +Ru 5.46050761 6.29847053 12.31018784 +Ru 8.191523 6.29666559 12.29611047 +Ru 0.01201148 0.02463815 14.37580376 +Ru 2.73295203 0.03705849 14.37800495 +Ru 5.45932211 -0.03006366 14.38701592 +Ru 1.35055093 2.32198843 14.37377929 +Ru 4.07496501 2.28531619 14.44482107 +Ru 6.86207656 2.32979752 14.40790919 +Ru 2.71080055 4.73897794 14.44759026 +Ru 5.48264843 4.75964291 14.4529159 +Ru 8.18615727 4.7230733 14.45185319 +C 6.73878688 3.97411677 15.99365921 +H 7.23152124 4.54561736 16.78876101 +H 6.68523993 2.90646192 16.3769527 +H 5.25187597 4.05985592 16.22684536 +O 4.07560383 3.82379744 15.84188353 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 31, +label = "C=C(C)[Pt] + O=CC[Pt] <=> O=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59097,'m^2/(molecule*s)'), n=-2.4843, Ea=(94.0919,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0362, dn = +|- 0.00458153, dEa = +|- 0.0288544 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01195892 1.58947215 12.29830473 +Ru 2.74804758 1.58748519 12.31317478 +Ru 5.46868975 1.5845506 12.29852945 +Ru 1.39431555 3.96189095 12.34939777 +Ru 4.12099752 3.93862367 12.30027129 +Ru 6.84606468 3.9501134 12.32365524 +Ru 2.74633119 6.29477675 12.27751027 +Ru 5.46744245 6.30496824 12.30223403 +Ru 8.19342796 6.29774598 12.30188933 +Ru 0.01708059 0.05730046 14.35560424 +Ru 2.73489329 0.0213828 14.37763622 +Ru 5.49085407 0.00531309 14.41585767 +Ru 1.38851691 2.35833208 14.37977301 +Ru 4.11265026 2.33136605 14.3757894 +Ru 6.86777983 2.36586363 14.36751486 +Ru 2.81386342 4.71274639 14.53824985 +Ru 5.58025488 4.71855788 14.58175551 +Ru 8.24501413 4.71863512 14.43715391 +C 4.66042366 3.35022371 17.45574281 +C 5.76056685 5.52426667 16.61978028 +C 4.85006863 4.4263668 16.4213 +H 4.19324199 3.78066775 18.34344699 +H 5.64805259 2.96325955 17.74266262 +H 4.05025935 2.5086683 17.11987238 +H 6.67258726 5.32864015 17.18059457 +H 5.39287909 6.54042613 16.75116009 +O 8.84887348 5.24910534 17.0613711 +C 10.78031101 6.25278583 16.07172447 +C 9.69471601 6.17159773 17.03515613 +H 11.56194921 6.96312726 16.42735305 +H 11.5415921 5.11114974 16.25131128 +H 9.68631994 6.95564986 17.81498647 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 32, +label = "CCO[Pt] + OC[Pt] <=> OC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.66385e-09,'m^2/(molecule*s)'), n=1.62772, Ea=(123.531,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03321, dn = +|- 0.00420926, dEa = +|- 0.0265098 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0001376 1.57818571 12.3207532 +Ru 2.72851214 1.58164163 12.30999158 +Ru 5.46714248 1.57581096 12.28091556 +Ru 1.36933757 3.93720429 12.2945525 +Ru 4.0968589 3.93404173 12.30242278 +Ru 6.82408305 3.93314061 12.29361168 +Ru 2.7289307 6.30640236 12.31551586 +Ru 5.45486833 6.29964143 12.3342195 +Ru 8.18997469 6.31733359 12.3037948 +Ru -0.00820122 0.00134832 14.39114206 +Ru 2.7106169 -0.01468582 14.3841149 +Ru 5.46370007 -0.02195462 14.3805592 +Ru 1.35414487 2.3648602 14.38519144 +Ru 4.03709682 2.33719134 14.49147391 +Ru 6.82603741 2.39290867 14.42381765 +Ru 2.71398495 4.75719867 14.38203705 +Ru 5.48271369 4.74442919 14.40441398 +Ru 8.21452535 4.75538722 14.36425672 +O 6.2356843 3.16819389 16.39417808 +C 7.03566853 3.25287815 17.59539769 +C 6.54053915 4.38355446 18.48454608 +H 6.98766247 2.2822402 18.10683415 +H 8.0743573 3.42489051 17.29509584 +H 6.5830828 5.33269305 17.94336594 +H 5.50890693 4.21382042 18.80380357 +H 7.16762474 4.4608994 19.37724971 +O 3.72289803 1.05351302 17.19351321 +C 3.74543851 2.26714965 16.48382856 +H 3.19456225 3.04222978 17.03163965 +H 5.05840567 2.70640707 16.43924891 +H 3.13828994 1.13108893 17.96463 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 33, +label = "[Pt]CCC#[Pt] + NN[Pt] <=> [Pt]=CCC#[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.26791e-07,'m^2/(molecule*s)'), n=0.52543, Ea=(126.563,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00946, dn = +|- 0.00121248, dEa = +|- 0.00763618 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00021023 1.56899097 12.3031465 +Ru 2.73590475 1.57768711 12.3073364 +Ru 5.45758271 1.57538694 12.29512981 +Ru 1.37056315 3.94234742 12.32110356 +Ru 4.08674086 3.93136384 12.29296277 +Ru 6.80085609 3.94123294 12.31373422 +Ru 2.73786965 6.30234511 12.30671308 +Ru 5.45461232 6.30166829 12.29271629 +Ru 8.17659638 6.30727316 12.3005603 +Ru -0.00690001 0.03173834 14.37478039 +Ru 2.73864191 0.02529426 14.49188401 +Ru 5.48862009 -0.00936827 14.38703822 +Ru 1.32841074 2.35369158 14.36962017 +Ru 4.10466314 2.29842935 14.44813134 +Ru 6.86589269 2.34321574 14.39205779 +Ru 2.68664786 4.75853864 14.47640071 +Ru 5.54065637 4.72423038 14.52163446 +Ru 8.2357748 4.70163751 14.3854385 +C 4.6348884 4.02276128 17.0394072 +C 5.99044547 4.4966903 16.52396409 +C 4.0088835 3.8758235 15.66669434 +H 4.65418035 3.08373655 17.6085684 +H 4.10687433 4.77248196 17.64517868 +H 6.87420179 4.00184093 16.94577984 +H 6.32696655 5.80835935 16.69021817 +N 6.1516471 7.96199529 17.46007716 +N 6.82863977 6.99350127 16.64842949 +H 6.01547904 7.5818048 18.39862771 +H 5.23515553 8.1221647 17.04112451 +H 7.77650317 6.91283994 17.02313375 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 34, +label = "C=C(C)[Pt] + C=C[Pt] <=> C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.5089e-07,'m^2/(molecule*s)'), n=0.372016, Ea=(23.7954,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03341, dn = +|- 0.0042343, dEa = +|- 0.0266675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01169966 1.58340643 12.29349633 +Ru 2.73791836 1.57062097 12.31879068 +Ru 5.45815295 1.57765611 12.27400375 +Ru 1.34970204 3.93654636 12.30640463 +Ru 4.10509954 3.93592595 12.28285927 +Ru 6.82291932 3.93631329 12.3152471 +Ru 2.71443491 6.28423581 12.29278134 +Ru 5.47096515 6.30506503 12.27523937 +Ru 8.1757898 6.29461847 12.29211707 +Ru 0.027292 -0.01747281 14.35708646 +Ru 2.68834745 0.00319592 14.38053945 +Ru 5.47668685 0.03250809 14.44058295 +Ru 1.3884752 2.29387486 14.37691934 +Ru 4.04645287 2.37374979 14.37740426 +Ru 6.86110751 2.3498624 14.43345028 +Ru 2.65407046 4.70834798 14.46440319 +Ru 5.37844569 4.72232361 14.43764197 +Ru 8.13240159 4.71109582 14.73562582 +C 7.92581925 2.92000095 17.3699163 +C 5.78303074 3.94690752 16.40210768 +C 7.1505271 3.42668466 16.16623116 +H 8.01805195 3.71079737 18.12747026 +H 8.93087946 2.56429636 17.12513632 +H 7.37382702 2.0922214 17.83429214 +H 5.72589501 4.87409657 16.99575521 +H 5.08338767 3.21558757 16.834051 +C 9.89834803 6.68000881 16.69337488 +C 9.6664933 5.56105066 15.86766252 +H 9.11439055 7.10391858 17.31786804 +H 10.91217512 6.88136291 17.02632967 +H 8.21087395 5.36433495 16.22361566 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 35, +label = "C=CC[Pt] + CN[Pt] <=> C=CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.05059e-09,'m^2/(molecule*s)'), n=1.63793, Ea=(166.462,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01641, dn = +|- 0.00209681, dEa = +|- 0.0132056 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00147582 1.58097815 12.31669934 +Ru 2.73572048 1.5765254 12.32168382 +Ru 5.45546795 1.57490964 12.30447887 +Ru 1.37241805 3.93818447 12.31034989 +Ru 4.09714755 3.93986676 12.30829294 +Ru 6.81855841 3.94142493 12.27874495 +Ru 2.73329996 6.30900653 12.30097075 +Ru 5.46536782 6.31284456 12.31060116 +Ru 8.18609304 6.31334861 12.31519215 +Ru -0.03108407 0.00243104 14.37636045 +Ru 2.70702435 0.02885247 14.49900697 +Ru 5.48908482 -0.00466017 14.37702729 +Ru 1.38003179 2.37858643 14.37838015 +Ru 4.09031263 2.37107238 14.40536638 +Ru 6.81715991 2.37709091 14.43680918 +Ru 2.7403214 4.73308108 14.37294258 +Ru 5.47749498 4.72471525 14.41684473 +Ru 8.21953305 4.70196004 14.3912393 +C 6.32353239 3.0930708 17.0528135 +C 6.72239859 4.18462775 16.1514192 +C 5.05400236 2.86449683 17.49235882 +H 7.11788101 2.46953493 17.46254686 +H 7.8340515 4.37080513 16.32725442 +H 6.42995515 5.37986489 16.4631258 +H 4.85383726 2.0799987 18.21248317 +H 4.22430216 3.50224727 17.20387991 +N 2.58008295 -0.23596787 16.591847 +C 1.54045761 0.32169459 17.46241257 +H 1.54256822 1.42030453 17.47350999 +H 0.55470765 -0.00647108 17.11110021 +H 1.67168017 -0.03302816 18.49292012 +H 3.49450887 -0.09162337 17.01920446 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 36, +label = "CC[Pt] + OCO[Pt] <=> CC=[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.06787e-16,'m^2/(molecule*s)'), n=2.71268, Ea=(92.72,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0288, dn = +|- 0.00365865, dEa = +|- 0.0230421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0063805 1.57853161 12.30263945 +Ru 2.72843372 1.57459993 12.30318155 +Ru 5.45874228 1.5793906 12.30549718 +Ru 1.36861895 3.93415533 12.31320906 +Ru 4.08949843 3.93708592 12.30916613 +Ru 6.81531023 3.92811943 12.27529357 +Ru 2.72808483 6.31123229 12.31086704 +Ru 5.45852591 6.306074 12.30435811 +Ru 8.18717057 6.3109779 12.32093923 +Ru -0.03144473 0.00692554 14.38234195 +Ru 2.71526161 0.01566589 14.420646 +Ru 5.47751521 0.01563472 14.39590699 +Ru 1.38649202 2.3672235 14.37385459 +Ru 4.06782465 2.36715403 14.37990262 +Ru 6.81348554 2.38432158 14.46478212 +Ru 2.74195537 4.72764217 14.37963402 +Ru 5.45757594 4.70236886 14.4192305 +Ru 8.22190993 4.69967946 14.38599071 +C 6.39686589 3.35087253 17.39898056 +C 6.71033167 4.03813835 16.05487454 +H 5.35753885 3.02248121 17.43178281 +H 6.55971552 4.0457575 18.23427738 +H 7.02454626 2.47086031 17.56882926 +H 7.82207867 4.36946911 16.20956162 +H 6.33051641 5.37252498 16.29378415 +O 8.45973982 7.26248572 17.51224925 +O 6.37651236 6.66490623 16.50671275 +C 7.03501744 7.2368109 17.61777368 +H 6.72713778 6.67837736 18.51158519 +H 6.73749112 8.28642192 17.70243818 +H 8.79634182 6.36029291 17.61189372 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 37, +label = "CCC[Pt] + CN[Pt] <=> CCC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46432e-14,'m^2/(molecule*s)'), n=1.6094, Ea=(105.794,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03239, dn = +|- 0.00410733, dEa = +|- 0.0258679 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {18,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00108123 1.57514193 12.28577836 +Ru 2.73410603 1.57271707 12.31414534 +Ru 5.46367958 1.57299145 12.3032397 +Ru 1.36478508 3.93981761 12.29290916 +Ru 4.0958043 3.94514346 12.31286051 +Ru 6.82910842 3.93827048 12.31031121 +Ru 2.72528149 6.30976877 12.3085074 +Ru 5.46168466 6.30694603 12.30825353 +Ru 8.19004163 6.30763931 12.30381861 +Ru 0.02889474 -0.00155083 14.36901275 +Ru 2.71317528 -0.00214524 14.38267222 +Ru 5.47561776 -0.02668566 14.48866529 +Ru 1.34412292 2.36870993 14.38774786 +Ru 4.07243235 2.39429866 14.4033648 +Ru 6.7953853 2.41616591 14.43188611 +Ru 2.71960392 4.72687666 14.37737711 +Ru 5.46499928 4.71806302 14.41249141 +Ru 8.21244245 4.72536716 14.37741261 +C 6.12970664 3.85613923 17.33058364 +C 5.71367365 3.363846 18.72542597 +C 5.67744306 2.92335711 16.18720719 +H 5.74378518 4.8746966 17.19324859 +H 7.21966651 3.93786089 17.28043293 +H 4.62709297 3.25983844 18.80388142 +H 6.03950151 4.07444023 19.49000127 +H 6.1654964 2.39512314 18.95374195 +H 4.55811028 2.74499026 16.34581287 +H 5.90850486 1.67243028 16.46761192 +N 5.74253393 0.23583187 16.57140038 +C 4.76708887 -0.19968844 17.57877529 +H 5.05840724 0.1474268 18.57725369 +H 3.78470886 0.21631897 17.33937397 +H 4.66967029 -1.29041023 17.6097861 +H 6.67563698 -0.06316368 16.85616876 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 38, +label = "[Pt]CCC[Pt] + CCC[Pt] <=> [Pt]CCC=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.90553e-11,'m^2/(molecule*s)'), n=0.37491, Ea=(116.055,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04298, dn = +|- 0.00542232, dEa = +|- 0.0341496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,S} {21,S} +14 C u0 p0 c0 {12,S} {19,S} {20,S} {22,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *3 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {14,S} +21 *5 X u0 p0 c0 {13,S} +22 X u0 p0 c0 {14,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 C u0 p0 c0 {13,S} {18,S} {19,S} {21,S} +15 *4 C u0 p0 c0 {13,S} {20,S} {22,D} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {14,S} +20 H u0 p0 c0 {15,S} +21 X u0 p0 c0 {14,S} +22 *5 X u0 p0 c0 {15,D} + +55 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00833995 1.58534564 12.3142267 +Ru 2.73328611 1.57571543 12.30449276 +Ru 5.47089736 1.5807246 12.31350243 +Ru 1.3523118 3.92518562 12.30271449 +Ru 4.10779151 3.92372363 12.28818511 +Ru 6.81322822 3.93009106 12.29323714 +Ru 2.72873226 6.31053202 12.29538025 +Ru 5.45128205 6.30343868 12.29691329 +Ru 8.18177891 6.30049846 12.31278774 +Ru 0.01747596 -0.02228049 14.36628174 +Ru 2.71994364 -0.02628784 14.37221546 +Ru 5.42723758 -0.04964229 14.365452 +Ru 1.37482042 2.37502165 14.38000278 +Ru 4.04786888 2.35145258 14.43136913 +Ru 6.83378502 2.32760268 14.73333847 +Ru 2.72218051 4.74065216 14.35943166 +Ru 5.48940845 4.66556516 14.42428616 +Ru 8.23768622 4.7280858 14.38109956 +C 4.86235941 3.48974137 17.16228288 +C 6.04036017 3.82720545 16.23823066 +C 3.88680311 2.45310771 16.59153835 +H 4.33148871 4.43253317 17.3491629 +H 5.22889494 3.15890808 18.15004051 +H 6.81757201 4.3872399 16.77847233 +H 6.75597627 2.51840283 16.41682065 +H 2.86399485 2.6668179 16.9149905 +H 4.12181897 1.44296487 16.94080701 +C 7.96553714 1.65160608 18.02747527 +C 8.08226106 0.52989771 19.07103256 +C 7.20048085 1.16660894 16.78267826 +H 7.46281051 2.51348789 18.47661703 +H 8.96103767 1.99218336 17.7276537 +H 7.0944889 0.18022136 19.38457311 +H 8.61177259 0.88326908 19.95945316 +H 8.6341474 -0.32543496 18.67007931 +H 7.80600021 0.3239234 16.38038319 +H 6.23565474 0.73610664 17.0617882 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 39, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> NN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.51788e-09,'m^2/(molecule*s)'), n=0.440158, Ea=(105.879,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02254, dn = +|- 0.00287176, dEa = +|- 0.0180863 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {11,S} {12,S} +10 *4 N u0 p1 c0 {9,S} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {13,S} +9 N u0 p1 c0 {8,S} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0053057 1.55327244 12.26499162 +Ru 2.70802559 1.57218936 12.28290132 +Ru 5.47406542 1.57410759 12.29170202 +Ru 1.37056359 3.94653182 12.31864638 +Ru 4.07512034 3.96186982 12.26985372 +Ru 6.80630077 3.9397008 12.31660857 +Ru 2.73077301 6.30094263 12.29819512 +Ru 5.4405629 6.29045798 12.34093823 +Ru 8.19702683 6.30597641 12.31722388 +Ru -0.0382646 0.07134035 14.38324971 +Ru 2.69279059 0.01880132 14.41913415 +Ru 5.45673299 0.05978416 14.51944056 +Ru 1.30207911 2.35054311 14.35653213 +Ru 4.06833664 2.2575315 14.3918598 +Ru 6.86229724 2.40609268 14.45757532 +Ru 2.67911073 4.75096709 14.49738484 +Ru 5.50014054 4.76292507 14.50598908 +Ru 8.22528128 4.71720417 14.40404894 +C 5.09719068 3.66145812 16.6871389 +C 6.47086 3.58719477 16.09468281 +C 4.05640982 3.83839552 15.61322692 +H 4.99053795 4.25119847 17.60383765 +H 4.88570468 2.36431948 16.8243215 +H 7.2592271 3.8407919 16.81191593 +N 3.31105088 0.44289493 16.5127289 +N 4.52542026 1.13987201 16.09268387 +H 3.54528353 -0.35291195 17.10758209 +H 2.68687544 1.07798972 17.01472687 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 40, +label = "[Pt]CCC#[Pt] + CCC[Pt] <=> [Pt]=CCC#[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.75378e-11,'m^2/(molecule*s)'), n=0.445135, Ea=(136.814,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02203, dn = +|- 0.00280722, dEa = +|- 0.0176798 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *3 H u0 p0 c0 {13,S} +19 *5 X u0 p0 c0 {13,S} +20 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {13,S} {18,S} {19,D} +15 C u0 p0 c0 {13,S} {20,T} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {14,D} +20 X u0 p0 c0 {15,T} + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01708411 1.58513384 12.30908943 +Ru 2.72220862 1.58920565 12.31085346 +Ru 5.4763385 1.59139034 12.33401282 +Ru 1.35892231 3.93278987 12.31698177 +Ru 4.08803325 3.93532879 12.27041327 +Ru 6.80665743 3.92800539 12.29581105 +Ru 2.72994857 6.30773126 12.29058181 +Ru 5.43961332 6.30017859 12.30351552 +Ru 8.18902922 6.29966189 12.30792177 +Ru 0.02630946 0.00324585 14.36924433 +Ru 2.7338689 0.00904462 14.37418773 +Ru 5.43155476 -0.03415995 14.37545271 +Ru 1.35635345 2.34290727 14.38157171 +Ru 4.0675183 2.25788551 14.44617033 +Ru 6.85634612 2.33430548 14.74714733 +Ru 2.70563892 4.74232949 14.48255957 +Ru 5.53671727 4.71173655 14.44297344 +Ru 8.23579704 4.73251206 14.38619343 +C 4.87125562 3.82930975 16.91599603 +C 6.26640862 3.91122245 16.24158313 +C 4.05460595 3.87051002 15.64283135 +H 4.69213955 2.93658294 17.53521688 +H 4.70075119 4.71309142 17.54588685 +H 7.03755536 4.42084009 16.82963701 +H 6.77686739 2.57583054 16.46251998 +C 8.42162739 1.7514324 17.81394594 +C 7.9100013 2.3738821 19.11817423 +C 7.3097238 1.26875986 16.86675257 +H 9.07563658 2.46380592 17.29770825 +H 9.05900964 0.89148033 18.05520327 +H 7.30778293 3.26799751 18.93925012 +H 8.74682589 2.66179247 19.75914143 +H 7.29266967 1.66296154 19.67494393 +H 7.61152421 0.31383819 16.39588884 +H 6.38604645 1.01249034 17.39741832 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 41, +label = "CC(O)[Pt] + CN[Pt] <=> CC(O)=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15409e-15,'m^2/(molecule*s)'), n=2.62346, Ea=(108.871,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02569, dn = +|- 0.00326785, dEa = +|- 0.0205808 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00165174 1.57207827 12.3019285 +Ru 2.73065786 1.5819976 12.30017309 +Ru 5.45405972 1.5772678 12.29110649 +Ru 1.36463505 3.94843887 12.31926684 +Ru 4.10312499 3.94297591 12.30758973 +Ru 6.80831022 3.95536852 12.30953049 +Ru 2.73545012 6.29773775 12.30674774 +Ru 5.45788941 6.30292996 12.2816532 +Ru 8.17180694 6.3051714 12.32454188 +Ru -0.02705403 -0.00047877 14.37557577 +Ru 2.72657187 0.06857937 14.46288767 +Ru 5.49220833 0.00131189 14.37990539 +Ru 1.36024305 2.38097044 14.35950639 +Ru 4.10486624 2.3701564 14.374032 +Ru 6.82502763 2.3157734 14.35974508 +Ru 2.74300583 4.72971409 14.38694838 +Ru 5.47970169 4.71040237 14.54494235 +Ru 8.20391276 4.70549634 14.41963878 +O 7.53070251 4.40684912 16.65212045 +C 5.32974921 3.99630488 17.66186621 +C 6.06968237 4.60698341 16.4953325 +H 4.2664093 4.23282669 17.59361533 +H 5.71903379 4.38437099 18.61315016 +H 5.42990667 2.90216687 17.67739005 +H 6.16638153 5.90232351 16.58886124 +H 7.71588099 3.47542096 16.87558405 +N 2.66424506 0.04269614 16.58041443 +C 1.9199853 0.94832048 17.46838396 +H 2.19254707 1.99759618 17.30283924 +H 0.84889102 0.84320812 17.26946755 +H 2.10932817 0.70243299 18.52000547 +H 3.59185537 -0.13313274 16.9637094 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 42, +label = "OCC[Pt] + CN[Pt] <=> CN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.95067e-10,'m^2/(molecule*s)'), n=0.759165, Ea=(150.32,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02588, dn = +|- 0.00329219, dEa = +|- 0.0207341 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00633166 1.5751636 12.31065213 +Ru 2.733342 1.56848663 12.30678546 +Ru 5.47174829 1.57488688 12.3163298 +Ru 1.36103243 3.94420092 12.30073276 +Ru 4.10315815 3.94486493 12.30311708 +Ru 6.8251564 3.94691131 12.30721249 +Ru 2.73151133 6.31255401 12.29188548 +Ru 5.46159417 6.30982177 12.29348174 +Ru 8.19264451 6.30908559 12.29548737 +Ru -0.01032199 0.00370937 14.48150029 +Ru 2.73279199 0.00617245 14.37602696 +Ru 5.48201016 0.00176728 14.49545073 +Ru 1.39353164 2.35778289 14.37989575 +Ru 4.07445728 2.35907247 14.38526255 +Ru 6.8289239 2.44009017 14.43294101 +Ru 2.73026696 4.67713173 14.37062537 +Ru 5.44816286 4.75737047 14.37302537 +Ru 8.20744633 4.75910832 14.37254928 +O 5.5076126 3.77471421 18.56415321 +C 5.67097623 2.5610604 17.79550668 +C 6.89843933 2.57427767 16.89310714 +H 4.75193947 2.4853481 17.20647836 +H 5.705487 1.69370942 18.46833393 +H 7.83796929 2.43427125 17.44329045 +H 6.97046453 3.58235968 16.44647418 +H 6.30549492 3.89772158 19.09728902 +N 6.84461656 -0.00758329 16.04680636 +C 6.86821675 -0.9004721 17.2187253 +H 5.98659674 -0.71866817 17.84570222 +H 6.86733462 -1.96497695 16.9435341 +H 7.77687259 -0.72473753 17.80887237 +H 6.86862479 1.27575913 16.36297879 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 43, +label = "[Pt]C=CC=[Pt] + O=C(O)O[Pt] <=> [Pt]C=CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.79192e-13,'m^2/(molecule*s)'), n=1.73202, Ea=(154.125,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05162, dn = +|- 0.00648468, dEa = +|- 0.0408403 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -5.03e-06 1.5980028 12.32175685 +Ru 2.73202763 1.57096108 12.27603227 +Ru 5.45623238 1.57815354 12.30905788 +Ru 1.36929448 3.94812653 12.31989104 +Ru 4.08267495 3.93378306 12.30326028 +Ru 6.82712872 3.94201657 12.27964711 +Ru 2.72580596 6.30675453 12.31120232 +Ru 5.45875575 6.31586712 12.29735498 +Ru 8.19040955 6.30391495 12.30314712 +Ru 0.00961031 -0.00514651 14.37694712 +Ru 2.72693227 0.02952856 14.37041772 +Ru 5.45147585 -0.0007613 14.38952822 +Ru 1.34036274 2.36226212 14.44819745 +Ru 4.07393542 2.31761511 14.35824209 +Ru 6.80935452 2.29422863 14.52388703 +Ru 2.78053691 4.72465559 14.45979339 +Ru 5.45391507 4.74791609 14.39233693 +Ru 8.20996324 4.76221039 14.44415375 +C 7.87116893 3.68814539 16.52419383 +C 6.70670656 4.0170657 15.77276331 +C 8.32155007 2.36047431 16.12582954 +H 8.16369006 4.20109811 17.44328459 +H 5.69220914 4.57710672 16.5232675 +H 8.53682259 1.62110289 16.90194944 +O 3.37148643 4.05716223 18.80988726 +O 4.96974395 4.91473732 17.5502769 +O 2.91485925 4.41888015 16.6458238 +C 3.77188117 4.48808174 17.58030055 +H 2.45283389 3.75521113 18.73022376 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 44, +label = "CC[Pt] + [Pt]C=N <=> N=C=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.82062e-07,'m^2/(molecule*s)'), n=0.585335, Ea=(91.0139,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05426, dn = +|- 0.00680814, dEa = +|- 0.0428775 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,D} {12,S} +10 *4 C u0 p0 c0 {9,D} {11,S} {13,S} +11 *3 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 N u0 p1 c0 {11,D} {12,S} +11 *4 C u0 p0 c0 {10,D} {13,D} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01085124 1.57310906 12.28604196 +Ru 2.71819623 1.58864344 12.32252169 +Ru 5.47393748 1.58453377 12.31443197 +Ru 1.35458363 3.94465115 12.30621163 +Ru 4.09555674 3.94804354 12.27808412 +Ru 6.83272481 3.92973681 12.31219723 +Ru 2.72132756 6.32117059 12.28829979 +Ru 5.44507569 6.31299048 12.31948303 +Ru 8.18589002 6.30689612 12.30731939 +Ru -0.01736012 -0.05146086 14.45820327 +Ru 2.76798081 -0.00243346 14.36679399 +Ru 5.41495361 -0.01717855 14.39250725 +Ru 1.40687141 2.41326121 14.43204715 +Ru 4.05154565 2.35407328 14.36386309 +Ru 6.77560058 2.41402777 14.67739896 +Ru 2.73199956 4.76842269 14.37424349 +Ru 5.46062289 4.75808435 14.38559807 +Ru 8.21842733 4.79295067 14.38065097 +C 6.64223555 3.2805345 17.92459308 +C 5.79638421 3.33503652 16.65839915 +H 6.15157306 3.88574602 18.6961385 +H 7.64651213 3.66623895 17.76136876 +H 6.7306822 2.25915098 18.29980853 +H 4.75712724 3.07645705 16.89371494 +H 5.75361863 4.41750795 16.35692142 +N 9.11996116 1.93510452 16.6202747 +C 8.24817815 1.50013691 15.73918671 +H 5.74968363 1.97824969 15.89842046 +H 9.72220139 1.2186084 17.03395708 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 45, +label = "CC[Pt] + [Pt]N=O <=> CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.61712e-11,'m^2/(molecule*s)'), n=1.77522, Ea=(164.417,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05008, dn = +|- 0.0062958, dEa = +|- 0.0396508 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00912249 1.57687889 12.29260329 +Ru 2.72777484 1.57452631 12.30748084 +Ru 5.4608111 1.57820534 12.31105322 +Ru 1.35588265 3.94815659 12.29461941 +Ru 4.09509806 3.95245953 12.30611168 +Ru 6.82051833 3.94232616 12.30802078 +Ru 2.72644385 6.30581951 12.28169546 +Ru 5.44936776 6.28991315 12.31118698 +Ru 8.18753409 6.30030034 12.30944519 +Ru 0.04910199 0.0097939 14.42675929 +Ru 2.73254343 0.0277673 14.38350906 +Ru 5.42515305 0.01995192 14.47460642 +Ru 1.35544797 2.36581151 14.36414822 +Ru 4.0701409 2.34563214 14.38444687 +Ru 6.83226682 2.3740408 14.37757732 +Ru 2.73486263 4.68159433 14.42694091 +Ru 5.47022494 4.7035469 14.5574733 +Ru 8.18011368 4.71898457 14.38307885 +C 5.11592554 3.60587374 17.50944911 +C 5.38100354 4.76972293 16.58165012 +H 4.31089778 2.95516659 17.14654363 +H 4.84318028 3.95161535 18.51451765 +H 6.00920025 2.9772266 17.61925868 +H 6.00058041 5.54660932 17.05023863 +H 4.12011556 5.51094547 16.54819011 +O 2.11633993 6.69053293 16.43513733 +N 3.17930909 6.0453579 15.9204458 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 46, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> CC(O)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.86137e-06,'m^2/(molecule*s)'), n=0.47202, Ea=(78.3379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02592, dn = +|- 0.00329651, dEa = +|- 0.0207613 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {9,S} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01413175 1.57235971 12.27597756 +Ru 2.72995084 1.5742344 12.31295701 +Ru 5.44894291 1.58144315 12.30324923 +Ru 1.3594469 3.93691512 12.28924149 +Ru 4.07570496 3.96185613 12.27230172 +Ru 6.79591122 3.93034782 12.32808368 +Ru 2.71786471 6.32166164 12.30238816 +Ru 5.44904501 6.31112756 12.31072818 +Ru 8.18022508 6.31488413 12.29515921 +Ru 0.0068864 0.06184572 14.37153886 +Ru 2.68735594 -0.01530336 14.39357124 +Ru 5.47423843 -0.03917136 14.63265556 +Ru 1.3136585 2.35019442 14.37495736 +Ru 4.06132023 2.29422794 14.4894734 +Ru 6.80637557 2.40687972 14.47945972 +Ru 2.65956393 4.73854136 14.44709152 +Ru 5.53626382 4.76620626 14.51267625 +Ru 8.21935149 4.72118176 14.37238108 +C 4.68104107 3.13047923 16.52385823 +C 6.11004281 3.37811485 16.15457162 +C 3.99748177 4.04778781 15.65791678 +H 4.33708483 2.87841006 17.53339022 +H 4.1559967 1.73698216 16.07253057 +H 6.78850811 3.6792821 16.95684934 +O 6.84014554 0.06919242 17.19736799 +C 4.58676339 -0.59413747 17.56521719 +C 5.66280419 -0.20008688 16.57085623 +H 4.83942945 -1.56341752 18.01318615 +H 4.53139511 0.14717279 18.37839412 +H 3.60484532 -0.6791424 17.10273014 +H 6.76636435 -0.05521828 18.16073443 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 47, +label = "C[Pt] + N[Pt] <=> N=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.69474e-05,'m^2/(molecule*s)'), n=-0.350003, Ea=(107.704,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02101, dn = +|- 0.00267939, dEa = +|- 0.0168747 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *5 X u0 p0 c0 {7,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00853268 1.5678773 12.30450011 +Ru 2.73230356 1.58274173 12.30059852 +Ru 5.46466304 1.5712106 12.31071317 +Ru 1.37192132 3.94921913 12.30776493 +Ru 4.09450003 3.94885239 12.30683826 +Ru 6.83013821 3.91753386 12.29649027 +Ru 2.73330935 6.30772743 12.26370417 +Ru 5.46310207 6.29847491 12.31246876 +Ru 8.19207399 6.30161814 12.30840871 +Ru 0.08187964 0.01529621 14.43282312 +Ru 2.73440596 0.02072864 14.37464777 +Ru 5.37792381 0.01486489 14.43025609 +Ru 1.40043032 2.38781507 14.3789873 +Ru 4.06306004 2.37898508 14.37726452 +Ru 6.8191076 2.38856583 14.49384527 +Ru 2.73294019 4.71569617 14.4544656 +Ru 5.50284295 4.72173699 14.37904053 +Ru 8.16622313 4.72239423 14.37289752 +C 6.66570156 2.7679266 16.64112179 +H 7.68285175 2.77547533 17.0417702 +H 6.08856419 1.97994596 17.13609893 +H 6.19957092 3.72998054 16.87904119 +N 6.81668013 -0.75876343 15.76835493 +H 6.80447293 -0.84825586 16.78354409 +H 6.8791204 0.55198674 15.59899399 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 48, +label = "CC[Pt] + O=CC#[Pt] <=> CC=[Pt] + O=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40165e-17,'m^2/(molecule*s)'), n=2.66388, Ea=(24.724,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03473, dn = +|- 0.00439878, dEa = +|- 0.0277034 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,D} +10 C u0 p0 c0 {9,D} {11,S} {12,S} +11 *1 C u0 p0 c0 {10,S} {13,T} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 *2 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00270747 1.58233344 12.31031432 +Ru 2.72870315 1.58048871 12.31293538 +Ru 5.45832043 1.58111273 12.29127537 +Ru 1.37026215 3.93494484 12.32386882 +Ru 4.11978027 3.95698415 12.3496474 +Ru 6.81332499 3.9410293 12.28748136 +Ru 2.73301324 6.27797933 12.27865655 +Ru 5.45675269 6.30583538 12.2659908 +Ru 8.18838804 6.28897568 12.29163288 +Ru -0.11246158 0.05001718 14.4153203 +Ru 2.79602872 0.02883184 14.37748823 +Ru 5.46770342 0.00080072 14.36911567 +Ru 1.40647574 2.34463336 14.47216331 +Ru 4.10882941 2.3605649 14.38801416 +Ru 6.82935745 2.36350435 14.45191635 +Ru 2.70313271 4.72842272 14.38781987 +Ru 5.45063142 4.74966701 14.71481518 +Ru 8.21537245 4.70548285 14.40590355 +C 6.836302 3.04587375 17.42775695 +C 6.85614727 3.71935761 16.04245512 +H 6.02704373 2.31702852 17.50028431 +H 6.70778151 3.79014424 18.22304514 +H 7.78720952 2.53330203 17.58725503 +H 7.65696049 4.54973797 16.21855896 +H 5.44027755 4.25096878 16.26920983 +O 1.75220226 1.70185378 16.49857307 +C 1.9940881 0.39487739 16.53304179 +C 1.29136256 -0.52590375 15.68285829 +H 2.61281724 0.0441282 17.36464295 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 49, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> [Pt]CCC#[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.86695e-09,'m^2/(molecule*s)'), n=0.670928, Ea=(147.538,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02504, dn = +|- 0.00318602, dEa = +|- 0.0200654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 X u0 p0 c0 {2,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00142438 1.57163189 12.29680685 +Ru 2.73396464 1.57212281 12.29664869 +Ru 5.46555978 1.58205194 12.3045175 +Ru 1.36195001 3.94879541 12.30328108 +Ru 4.07535016 3.93658757 12.28644769 +Ru 6.81039988 3.94947138 12.33769518 +Ru 2.7413429 6.30738645 12.29378396 +Ru 5.4568371 6.29677328 12.30937508 +Ru 8.17451192 6.30012317 12.26881807 +Ru 0.03294494 0.02840214 14.37746712 +Ru 2.71420572 0.03715745 14.47168626 +Ru 5.48715305 0.00025663 14.40645844 +Ru 1.33875718 2.33509299 14.37579248 +Ru 4.08192613 2.32390154 14.42816097 +Ru 6.88250764 2.35006434 14.38939844 +Ru 2.71420564 4.73956298 14.44618684 +Ru 5.51426911 4.69539665 14.52844356 +Ru 8.22633662 4.71677534 14.44978317 +C 4.54700986 4.01499412 17.08155212 +C 5.95931405 4.16782795 16.52296324 +C 3.96868314 3.8664628 15.69534592 +H 4.37798112 3.16132814 17.7500508 +H 4.19228247 4.92902156 17.57069 +H 6.64710672 3.34483272 16.77060367 +C 7.70239102 5.98819354 17.16486674 +C 7.88064609 6.24277818 18.46339496 +C 8.13882609 6.38830368 15.89997468 +H 6.66207684 5.11853154 16.94896295 +H 7.4422585 5.62324909 19.23656977 +H 8.46789051 7.10051586 18.78729515 +H 9.1558721 6.95618523 16.17827421 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 50, +label = "CC[Pt] + N#[Pt] <=> CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.28836e-10,'m^2/(molecule*s)'), n=1.78193, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04221, dn = +|- 0.00532618, dEa = +|- 0.0335441 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,T} +10 *2 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00219641 1.5815276 12.3162787 +Ru 2.72931485 1.56858499 12.32036014 +Ru 5.45527271 1.58211911 12.28719373 +Ru 1.37701468 3.95362992 12.31141538 +Ru 4.12082026 3.95754105 12.34246531 +Ru 6.81303986 3.93451833 12.27470813 +Ru 2.7362192 6.31410426 12.30300987 +Ru 5.46619133 6.30420876 12.26509374 +Ru 8.17938659 6.31303302 12.32536042 +Ru -0.07782809 0.07215133 14.45772604 +Ru 2.78240679 0.06864249 14.47379258 +Ru 5.47187272 0.02503422 14.39257414 +Ru 1.40337148 2.42285483 14.36852937 +Ru 4.06091978 2.35135254 14.39272877 +Ru 6.83125917 2.35132281 14.45171602 +Ru 2.70641081 4.71660992 14.38778793 +Ru 5.44517893 4.71884302 14.59358382 +Ru 8.21684402 4.71467098 14.39863901 +C 6.56064048 3.37594664 17.34327104 +C 6.84222605 3.80966915 15.90539406 +H 5.69090319 2.71995662 17.39403125 +H 6.37718433 4.24920779 17.98182676 +H 7.42463535 2.83859529 17.7493575 +H 7.75529503 4.56257864 16.13388089 +H 5.01118099 5.27135877 16.1105595 +N 5.4206384 6.53668733 15.61967825 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 51, +label = "CC[Pt] + ON[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.71776e-10,'m^2/(molecule*s)'), n=2.0208, Ea=(94.733,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06081, dn = +|- 0.00760553, dEa = +|- 0.0478994 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00534269 1.58491282 12.32413823 +Ru 2.73304608 1.57438505 12.30637562 +Ru 5.47273993 1.5849174 12.29895336 +Ru 1.35267059 3.93906696 12.31509091 +Ru 4.09180403 3.94202013 12.29568914 +Ru 6.83723779 3.94141193 12.25898406 +Ru 2.72364782 6.30869391 12.28794678 +Ru 5.44987731 6.31374555 12.32337782 +Ru 8.18542135 6.29757855 12.31635398 +Ru 0.01331416 -0.00510968 14.45222699 +Ru 2.74924015 0.04052433 14.37894636 +Ru 5.43449239 0.0012236 14.38362138 +Ru 1.42487796 2.36746068 14.3838524 +Ru 4.05671888 2.35313999 14.3847145 +Ru 6.81586533 2.33532517 14.53792205 +Ru 2.69948805 4.7153142 14.37766031 +Ru 5.46990275 4.71033448 14.39742292 +Ru 8.21572803 4.75019442 14.47859992 +C 7.35720848 3.91753028 17.34440675 +C 6.90539606 3.93477936 15.8825792 +H 6.66720998 3.31387075 17.94786003 +H 7.36653623 4.93223269 17.75772826 +H 8.35272071 3.48675282 17.45012387 +H 5.80743361 4.43860509 16.10317417 +H 7.02240321 1.28100618 15.96400151 +O 8.89789729 0.50849064 17.45846036 +N 7.9156663 0.13410793 16.49821482 +H 7.26431601 -0.43947918 17.0355771 +H 9.60940586 0.90236819 16.91110363 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 52, +label = "CC[Pt] + CO[Pt] <=> CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.99891e-11,'m^2/(molecule*s)'), n=2.09878, Ea=(81.4599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05978, dn = +|- 0.00748107, dEa = +|- 0.0471156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {14,S} +8 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00181547 1.58483272 12.31524705 +Ru 2.7402114 1.58582917 12.30034201 +Ru 5.46558492 1.58453988 12.28737211 +Ru 1.36075663 3.94774326 12.31330328 +Ru 4.10191422 3.95201757 12.30284411 +Ru 6.84081475 3.95414487 12.2529532 +Ru 2.73279277 6.31875203 12.29581047 +Ru 5.45354454 6.31186807 12.33411297 +Ru 8.18286513 6.31026842 12.31230421 +Ru -0.00866685 0.02368834 14.43454008 +Ru 2.75598303 0.04764949 14.37381461 +Ru 5.44056216 0.01030305 14.37533222 +Ru 1.4267646 2.38972976 14.36829758 +Ru 4.07895275 2.36852531 14.37710646 +Ru 6.81904025 2.36764319 14.49041 +Ru 2.72886483 4.74230042 14.37594329 +Ru 5.48878218 4.72755869 14.4268144 +Ru 8.23289882 4.76191005 14.44961482 +C 7.66833042 3.92693778 17.27795051 +C 6.99255711 3.87200558 15.90643463 +H 7.07482102 3.40439307 18.03819166 +H 7.78518713 4.96661181 17.59497023 +H 8.65507021 3.46460615 17.24044996 +H 5.92917858 4.34918235 16.18203948 +H 7.4309901 1.53614571 15.86227834 +O 8.1780408 0.5801679 16.54144899 +C 7.34696164 0.00426415 17.55089202 +H 7.67012404 -1.01512158 17.79727111 +H 7.41302137 0.64090442 18.44368822 +H 6.2868015 -0.03554948 17.2415221 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 53, +label = "COCO[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72419e-18,'m^2/(molecule*s)'), n=2.72738, Ea=(95.2478,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03042, dn = +|- 0.00386019, dEa = +|- 0.0243114 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 O u0 p2 c0 {12,S} {18,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {19,S} +13 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +14 *3 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 O u0 p2 c0 {14,S} {18,S} +13 C u0 p0 c0 {14,S} {15,S} {16,S} {17,S} +14 *4 C u0 p0 c0 {12,S} {13,S} {19,D} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {14,D} + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00775238 1.57304988 12.32890601 +Ru 2.73676548 1.57316952 12.31883262 +Ru 5.45595962 1.57413707 12.27394363 +Ru 1.36667056 3.93760682 12.29302995 +Ru 4.08802771 3.93586057 12.30562312 +Ru 6.83009466 3.93904583 12.30524146 +Ru 2.71626474 6.3060947 12.31060587 +Ru 5.46218827 6.31002353 12.32015107 +Ru 8.19371915 6.3038379 12.30539849 +Ru 0.0172527 -0.01531772 14.41292883 +Ru 2.73106474 -0.01464171 14.38805653 +Ru 5.46226552 -0.06761169 14.52570163 +Ru 1.37097241 2.36768975 14.3911949 +Ru 4.09979136 2.35706608 14.41083076 +Ru 6.81986316 2.40469325 14.39559181 +Ru 2.73361325 4.68448564 14.37035991 +Ru 5.46615683 4.76356104 14.35587752 +Ru 8.18004735 4.70700532 14.37446378 +O 4.73818271 2.90617986 18.39845244 +O 5.62454545 2.32040543 16.3735157 +C 5.8517925 3.0829995 17.53357735 +C 4.81039367 3.74812677 19.54893705 +H 5.95785648 4.14288084 17.25028793 +H 6.778994 2.73987431 18.02466157 +H 3.95066018 3.50498208 20.17090039 +H 4.76744637 4.81197072 19.27044388 +H 5.73089871 3.57734794 20.12295957 +O 7.44479634 -0.13059382 16.67035696 +C 5.37176977 -0.99637456 17.60105453 +C 6.02267539 -0.29133484 16.43728505 +H 4.29665046 -1.07525259 17.43792299 +H 5.54152333 -0.43687587 18.53209352 +H 5.77330235 -2.01118287 17.73274458 +H 5.66832644 1.10102358 16.42662089 +H 7.79879685 -0.88221775 17.18101925 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 54, +label = "CCO[Pt] + CC[Pt] <=> CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.31025e-10,'m^2/(molecule*s)'), n=1.70395, Ea=(112.499,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03625, dn = +|- 0.00458785, dEa = +|- 0.0288941 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0216732 1.56770935 12.29542226 +Ru 2.74358753 1.56831215 12.32450857 +Ru 5.45945158 1.58253088 12.28883468 +Ru 1.37011782 3.94809323 12.30110069 +Ru 4.10271256 3.95103852 12.3051382 +Ru 6.83629365 3.95494829 12.28657296 +Ru 2.74234749 6.3121705 12.31019516 +Ru 5.47196263 6.3025822 12.32023728 +Ru 8.19232459 6.31122504 12.32055127 +Ru -0.04245534 0.04112483 14.44624666 +Ru 2.73185915 -0.000938 14.3989101 +Ru 5.46705933 -0.00304384 14.41665908 +Ru 1.40238692 2.38408652 14.37509571 +Ru 4.06788219 2.40653484 14.41628353 +Ru 6.89460178 2.32248893 14.35832322 +Ru 2.70782316 4.72818885 14.37718259 +Ru 5.4736771 4.69985631 14.41822644 +Ru 8.2127489 4.72534077 14.38371028 +O 5.22567316 3.30734267 16.33535757 +C 5.00137926 3.92531241 17.63192956 +C 4.24800166 3.01642761 18.58948817 +H 5.9876874 4.19605383 18.03687339 +H 4.44693826 4.85343815 17.46336355 +H 3.26833168 2.74711123 18.18245967 +H 4.80690007 2.09701057 18.79532451 +H 4.09503876 3.54012274 19.53857218 +C 7.75737666 1.06950829 17.36132141 +C 6.85543767 1.10155017 16.11101187 +H 7.23406025 1.50289159 18.22407128 +H 8.66915743 1.65096075 17.19835018 +H 8.05795899 0.05626359 17.64305292 +H 5.92418993 0.50721932 16.37935524 +H 6.12628614 2.36933137 16.24755021 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 55, +label = "[Pt]=CCC#[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0977247,'m^2/(molecule*s)'), n=-1.71722, Ea=(132.385,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02765, dn = +|- 0.00351453, dEa = +|- 0.0221344 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {9,D} {11,D} +11 *4 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {10,D} {11,S} {14,S} +9 C u0 p0 c0 {10,D} {12,S} {13,S} +10 C u0 p0 c0 {8,D} {9,D} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.03720815 1.59123545 12.2286791 +Ru 2.73624305 1.57699371 12.26753963 +Ru 5.47556118 1.57177635 12.34225235 +Ru 1.3801308 3.92927111 12.27489361 +Ru 4.10430402 3.93173479 12.30256361 +Ru 6.84117142 3.94145599 12.32382743 +Ru 2.74936616 6.30362896 12.28948428 +Ru 5.48614851 6.3014182 12.31246968 +Ru 8.22195393 6.2949786 12.31577574 +Ru 0.07452569 0.05998051 14.42128298 +Ru 2.79114812 0.05761253 14.3785824 +Ru 5.49599759 -0.02747647 14.47499233 +Ru 1.36987297 2.33843708 14.35976455 +Ru 4.12908639 2.35187682 14.50406598 +Ru 6.84542204 2.33438401 14.43747251 +Ru 2.68882938 4.67331912 14.44505651 +Ru 5.4963402 4.83501635 14.50589387 +Ru 8.17681413 4.6930418 14.52132966 +C 5.85889176 4.1060297 16.68683965 +C 7.08199061 4.86978666 16.19912027 +C 5.56132666 2.9838037 15.7443875 +H 5.7442301 3.93045941 17.76899423 +H 4.98730323 4.8254263 16.55411886 +H 7.35448558 5.67535512 16.89407292 +C 2.06652862 4.94212936 17.73691867 +C 2.49394741 5.29465596 16.51210451 +C 3.0960065 6.25587619 15.75484044 +H 2.35382531 5.52514248 18.60926821 +H 1.42018495 4.08885546 17.89759776 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 56, +label = "[Pt]CCC#[Pt] + CO[Pt] <=> [Pt]=CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.89201e-06,'m^2/(molecule*s)'), n=-0.238249, Ea=(133.203,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0235, dn = +|- 0.00299219, dEa = +|- 0.0188447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00173947 1.57670222 12.30514998 +Ru 2.71772881 1.59788182 12.31401188 +Ru 5.45543302 1.57388195 12.30897992 +Ru 1.38030911 3.93958788 12.3384657 +Ru 4.08393752 3.94151887 12.281901 +Ru 6.81638446 3.93555163 12.27928729 +Ru 2.74275219 6.29930067 12.31754018 +Ru 5.44767375 6.31071324 12.29607034 +Ru 8.190387 6.31235335 12.30640132 +Ru 0.00143939 0.01405395 14.38429285 +Ru 2.74633275 0.02115243 14.37407626 +Ru 5.46603868 -0.01330502 14.38065103 +Ru 1.30379746 2.35362054 14.4656803 +Ru 4.08575443 2.27415509 14.43606367 +Ru 6.79873917 2.38745154 14.4010347 +Ru 2.75379869 4.74294283 14.5218169 +Ru 5.54735975 4.75040204 14.43476129 +Ru 8.19705379 4.77093475 14.37564729 +C 5.13058765 3.69224839 16.85609406 +C 6.54456722 3.6906992 16.16738997 +C 4.19089925 3.86434419 15.66028162 +H 4.93926209 2.76460398 17.41232637 +H 5.03519763 4.53302405 17.55484816 +H 7.1970252 4.45346634 16.63251317 +H 7.54925861 2.74472265 16.39563907 +O 8.75810476 2.2114177 16.52526455 +C 9.49942514 2.69194925 17.65561374 +H 9.81180117 3.73470176 17.52055129 +H 8.86751417 2.61400489 18.54758551 +H 10.39121961 2.07430083 17.79769138 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 57, +label = "CC[Pt] + O=C(O)[Pt] <=> CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.04576e-07,'m^2/(molecule*s)'), n=0.0483724, Ea=(113.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03684, dn = +|- 0.00466112, dEa = +|- 0.0293556 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00524182 1.56985754 12.31712631 +Ru 2.74202033 1.57274882 12.30964685 +Ru 5.4618442 1.58441881 12.27901229 +Ru 1.36564547 3.93466694 12.31439131 +Ru 4.11030642 3.94816414 12.31362371 +Ru 6.81377834 3.94762807 12.31514918 +Ru 2.73992255 6.29731607 12.30375113 +Ru 5.4608872 6.29967853 12.29691123 +Ru 8.1844318 6.3015631 12.29919668 +Ru -0.05493701 0.00424955 14.40795001 +Ru 2.78015923 0.006063 14.40806346 +Ru 5.46895418 0.00515574 14.36055405 +Ru 1.36510224 2.38033735 14.36722905 +Ru 4.09840799 2.35780221 14.3704267 +Ru 6.84210693 2.34620096 14.3721633 +Ru 2.69548474 4.70883504 14.37050466 +Ru 5.4640029 4.68819196 14.6566695 +Ru 8.23955245 4.71061117 14.3710389 +C 4.44413153 3.64602484 17.73461664 +C 5.68622658 4.16481718 17.03741865 +H 3.82135108 3.0206652 17.08918677 +H 3.81804724 4.45711493 18.11098997 +H 4.74903346 3.03493273 18.59226659 +H 6.29512831 3.36002149 16.61214523 +H 6.3528177 4.68450182 17.72453486 +O 4.32946457 6.50874844 16.71905374 +O 6.59134897 6.68909357 16.53003156 +C 5.56461899 5.97554005 16.21805483 +H 4.56036369 7.29719698 17.24936516 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 58, +label = "C=C=C=[Pt] + OC#[Pt] <=> C=C=C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18548e-10,'m^2/(molecule*s)'), n=1.54622, Ea=(107.586,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0178, dn = +|- 0.00227343, dEa = +|- 0.014318 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *4 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {6,D} {7,S} {10,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {5,D} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {4,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00678663 1.56758176 12.27908904 +Ru 2.72320238 1.56822824 12.29753051 +Ru 5.46521104 1.58530903 12.30422536 +Ru 1.36882709 3.92857093 12.30362165 +Ru 4.08551374 3.95030525 12.27641044 +Ru 6.84003731 3.93693758 12.29129217 +Ru 2.73837206 6.31187198 12.32337953 +Ru 5.46341571 6.33057507 12.30142053 +Ru 8.18414514 6.31514407 12.30899855 +Ru -0.046662 0.02536958 14.49091386 +Ru 2.7554534 0.00760638 14.47588661 +Ru 5.47005121 -0.03280968 14.40018835 +Ru 1.33315785 2.3971187 14.38522421 +Ru 4.07785731 2.36095453 14.49256546 +Ru 6.82391129 2.3963474 14.51843549 +Ru 2.66463817 4.72467836 14.37890964 +Ru 5.45666492 4.66198275 14.39794769 +Ru 8.25445898 4.72887314 14.37501293 +C 4.09138271 2.00268987 17.78494686 +C 4.55559471 2.42557249 16.60962968 +C 5.49689505 3.17699003 15.925714 +H 4.61050413 2.26095944 18.70432415 +H 3.19759629 1.39717064 17.86669504 +O 5.50285454 5.7757775 16.91580187 +C 5.44714921 6.23907789 15.71688473 +H 5.52243701 4.51451477 16.5441702 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 59, +label = "C[Pt] + O=C(O)[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000263945,'m^2/(molecule*s)'), n=-1.13329, Ea=(131.761,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0073, dn = +|- 0.000937149, dEa = +|- 0.00590214 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {9,S} +7 O u0 p2 c0 {8,D} +8 *2 C u0 p0 c0 {6,S} {7,D} {10,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01348707 1.58428315 12.31837804 +Ru 2.72639839 1.58409941 12.31430332 +Ru 5.46108522 1.57972989 12.2926157 +Ru 1.35735829 3.93604958 12.27988741 +Ru 4.10300057 3.93877157 12.30255171 +Ru 6.82395566 3.92535603 12.31637938 +Ru 2.7291352 6.31288966 12.29829334 +Ru 5.46206067 6.30745148 12.31860243 +Ru 8.19547344 6.29756554 12.31085039 +Ru 0.03811914 -0.02632819 14.37617601 +Ru 2.71347912 -0.00969952 14.37067505 +Ru 5.48427477 -0.04665097 14.40305977 +Ru 1.38432465 2.35832393 14.37404973 +Ru 4.05761209 2.40666786 14.40266477 +Ru 6.86143249 2.38766252 14.6478508 +Ru 2.73022682 4.7207835 14.36003715 +Ru 5.45711803 4.77187389 14.37443555 +Ru 8.19314019 4.74277035 14.37274513 +C 7.24162209 2.6727078 16.99343155 +H 7.26820278 1.9090193 17.76913993 +H 6.73504894 3.57201936 17.32720146 +H 8.27567228 2.88092503 16.71228093 +O 4.65653987 2.33115663 16.65825881 +O 5.80999007 0.36495314 16.53947645 +C 5.81626573 1.59812477 16.18804017 +H 4.10325846 1.6817919 17.13542496 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 60, +label = "[Pt]C=CC#[Pt] + CC(O)=[Pt] <=> [Pt]C=CC=[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.84295e-09,'m^2/(molecule*s)'), n=0.646157, Ea=(143.287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02043, dn = +|- 0.00260602, dEa = +|- 0.0164127 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 C u0 p0 c0 {9,D} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {15,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 X u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {14,D} +10 C u0 p0 c0 {8,D} {13,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,S} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01400332 1.57216015 12.28739425 +Ru 2.72718006 1.56400341 12.28405616 +Ru 5.454916 1.59535857 12.30855486 +Ru 1.3653932 3.93130155 12.30579534 +Ru 4.08979538 3.9502751 12.30068393 +Ru 6.83878355 3.93613081 12.28061427 +Ru 2.73882234 6.31486804 12.31480201 +Ru 5.46334464 6.31114553 12.29636236 +Ru 8.18688804 6.30094863 12.31604721 +Ru 0.01626176 -0.00744915 14.38771778 +Ru 2.72261292 -0.00332601 14.38368374 +Ru 5.45693846 -0.01350833 14.37720607 +Ru 1.40769437 2.35132923 14.51686196 +Ru 4.10994652 2.36246718 14.42688617 +Ru 6.83492584 2.2821123 14.48367893 +Ru 2.72633872 4.75205983 14.39112347 +Ru 5.45024083 4.74861782 14.44942163 +Ru 8.16749212 4.75075907 14.43006834 +C 5.58211423 3.57287911 16.4074713 +C 5.36765042 2.16901631 16.06849337 +C 6.87779258 3.92519545 15.82820392 +H 5.13435577 4.07747951 17.26684297 +H 5.19591039 1.43640628 16.85973085 +O 2.43803442 4.01866236 16.6426133 +C 0.59602157 2.81301527 17.47507264 +C 1.53610863 2.96289501 16.44776159 +H 0.02053702 1.89513146 17.50975068 +H 0.7810813 3.2861314 18.44317884 +H -0.38900246 3.65236965 16.75479677 +H 2.18959956 4.57688874 17.40494708 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 61, +label = "[Pt]CCC#[Pt] + OC=[Pt] <=> [Pt]CCC=[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.77382e-08,'m^2/(molecule*s)'), n=0.553105, Ea=(58.5266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01463, dn = +|- 0.00187098, dEa = +|- 0.0117834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00978555 1.56868703 12.29493882 +Ru 2.71599837 1.58204902 12.2990925 +Ru 5.46205387 1.57486139 12.30726011 +Ru 1.3677447 3.9427217 12.31624039 +Ru 4.08940111 3.94183527 12.26548041 +Ru 6.79294146 3.9391255 12.32356231 +Ru 2.74654645 6.29954242 12.31246462 +Ru 5.4479359 6.28991033 12.27885527 +Ru 8.18361862 6.3031213 12.30950457 +Ru 0.00979922 0.03074296 14.49262565 +Ru 2.72363129 0.01406198 14.37421946 +Ru 5.42535994 -0.02397055 14.38873905 +Ru 1.34334559 2.34658354 14.3699225 +Ru 4.05944011 2.26433768 14.43244217 +Ru 6.84644788 2.38086102 14.40606805 +Ru 2.67288346 4.73593555 14.50016231 +Ru 5.52201928 4.70841916 14.50646588 +Ru 8.21157821 4.72447988 14.3782881 +C 4.73284708 3.83087732 16.98702625 +C 6.18320161 3.92343863 16.45411566 +C 4.01259018 3.83814177 15.66242981 +H 4.53708722 2.9339932 17.58897887 +H 4.47227568 4.70470261 17.58841016 +H 6.84609497 4.60825733 16.98576864 +H 6.65297668 2.91172823 16.50750316 +O 10.95746262 6.60907742 17.04293201 +C 11.91688196 7.20930734 16.4549911 +H 12.55184273 7.797728 17.14392471 +H 10.4122565 5.88536453 15.99505394 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 62, +label = "C=C=C[Pt] + C[Pt] <=> C=C=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.586775,'m^2/(molecule*s)'), n=-1.90801, Ea=(173.182,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00404, dn = +|- 0.000518988, dEa = +|- 0.00326857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01436284 1.58901771 12.33233971 +Ru 2.73597729 1.5751336 12.30542301 +Ru 5.47858799 1.59081292 12.32546308 +Ru 1.35835515 3.93123633 12.30151852 +Ru 4.10398464 3.93317747 12.29803641 +Ru 6.83842287 3.93604084 12.2646654 +Ru 2.72693899 6.29992734 12.27937549 +Ru 5.45668112 6.29165243 12.32263647 +Ru 8.18886682 6.29520162 12.31706851 +Ru 0.01201658 -0.01370432 14.37454657 +Ru 2.72703374 0.04216873 14.37673279 +Ru 5.42672243 -0.0332735 14.37373187 +Ru 1.42526818 2.34632904 14.37511069 +Ru 4.05916353 2.34608883 14.38494878 +Ru 6.8357499 2.27849385 14.63540228 +Ru 2.70327431 4.71790303 14.38294619 +Ru 5.41117884 4.74023683 14.44864842 +Ru 8.25807133 4.76685977 14.47012535 +C 5.42251281 4.95245976 17.73800485 +C 5.84837711 4.68747388 16.50165354 +C 6.88259088 4.09169973 15.76811202 +H 6.03198537 4.70658143 18.60409322 +H 4.47172909 5.43777087 17.92263331 +H 7.04786446 2.8096614 16.25391929 +C 7.14099998 1.37468633 16.76790339 +H 7.82191082 1.86785489 17.47074238 +H 7.59389739 0.39554591 16.55684072 +H 6.16670052 1.21872268 17.23015454 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 63, +label = "CC(O)=[Pt] + C[Pt] <=> C=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60877e-08,'m^2/(molecule*s)'), n=0.448816, Ea=(56.2715,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0156, dn = +|- 0.00199438, dEa = +|- 0.0125605 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *2 X u0 p0 c0 {8,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 *3 C u0 p0 c0 {11,S} {12,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00131567 1.56782771 12.28342054 +Ru 2.73455508 1.58039067 12.31136019 +Ru 5.46760855 1.58542441 12.27927976 +Ru 1.36491124 3.94558432 12.31146359 +Ru 4.10795853 3.9568803 12.32738554 +Ru 6.81999436 3.94408154 12.29627275 +Ru 2.73988681 6.30441272 12.2914973 +Ru 5.44661836 6.30368031 12.27746328 +Ru 8.18885343 6.30090514 12.31996907 +Ru -0.04141527 0.05054431 14.46613587 +Ru 2.74540235 0.03646942 14.39387097 +Ru 5.49763784 0.0137564 14.37974437 +Ru 1.38292014 2.40228065 14.36594085 +Ru 4.05616994 2.35215664 14.3731338 +Ru 6.8081546 2.38847667 14.45517427 +Ru 2.70453992 4.71268811 14.38813399 +Ru 5.44113602 4.70791026 14.66713517 +Ru 8.23883671 4.74271901 14.40711018 +O 7.54881553 4.31876794 16.60842941 +C 5.91982077 2.72008658 17.45136278 +C 6.42046148 3.44577856 16.20038345 +H 5.00619989 2.16232584 17.24133203 +H 6.67799938 2.00044442 17.78095958 +H 5.73001016 3.42683047 18.26969837 +H 8.1999547 3.77122927 17.08695715 +C 5.40933167 6.45173769 15.85668258 +H 6.47446634 6.89311443 16.16944247 +H 4.97340279 6.42449911 16.8619305 +H 5.07919153 4.2180282 16.17027 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 64, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.96189e-10,'m^2/(molecule*s)'), n=-0.192081, Ea=(40.8071,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03515, dn = +|- 0.00445098, dEa = +|- 0.0280321 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00507879 1.57620032 12.30104994 +Ru 2.724548 1.58186165 12.32123904 +Ru 5.46251354 1.57855463 12.3027123 +Ru 1.37329778 3.92997528 12.3074878 +Ru 4.10691663 3.93932508 12.29629537 +Ru 6.82072452 3.93173878 12.29094005 +Ru 2.7415414 6.3027407 12.29541273 +Ru 5.45740007 6.29290801 12.3102836 +Ru 8.18600832 6.31011728 12.30364422 +Ru -8.347e-05 -0.05239992 14.3732149 +Ru 2.73422652 0.02083489 14.36800362 +Ru 5.45961783 -0.01222234 14.36091493 +Ru 1.34355126 2.38572346 14.44012282 +Ru 4.07793192 2.34405541 14.3715789 +Ru 6.7606665 2.30453611 14.56491372 +Ru 2.76403216 4.74064628 14.37466423 +Ru 5.55133922 4.68201263 14.51976066 +Ru 8.23650835 4.79034554 14.38636399 +C 5.2295382 3.24118062 17.43292282 +C 6.95750652 4.71171555 16.30246175 +C 6.31249875 3.42122816 16.37437394 +H 5.68116535 3.11882669 18.42488647 +H 4.57621642 2.38766953 17.24482648 +H 4.60043639 4.13423661 17.46822589 +H 6.64963207 5.49642449 16.99530331 +H 8.09491212 4.68184579 16.3336163 +O 8.83708329 2.38024901 16.47780126 +C 7.18688392 1.03675775 17.51641651 +C 7.57886706 2.04379527 16.44719002 +H 7.40245489 1.43981171 18.51271165 +H 6.14311768 0.73711475 17.45573626 +H 7.80965555 0.14725707 17.37804462 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 65, +label = "[Pt]CCC#[Pt] + CC(=O)[Pt] <=> [Pt]=CCC#[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1352e-12,'m^2/(molecule*s)'), n=0.689989, Ea=(100.581,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02568, dn = +|- 0.00326702, dEa = +|- 0.0205756 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00774605 1.57672749 12.30222098 +Ru 2.72294636 1.56323642 12.29973466 +Ru 5.45713012 1.56645879 12.29825756 +Ru 1.35324863 3.92141392 12.30062586 +Ru 4.10322491 3.92616029 12.28199778 +Ru 6.84069604 3.92769198 12.26063455 +Ru 2.72121968 6.30033996 12.31091309 +Ru 5.47572264 6.29735261 12.28753782 +Ru 8.16297942 6.31459203 12.33894219 +Ru -0.03058594 0.011906 14.37015709 +Ru 2.7145179 0.00319257 14.74192077 +Ru 5.47439448 0.0002611 14.38975605 +Ru 1.41676813 2.34156735 14.46195881 +Ru 4.09706899 2.40135364 14.38858538 +Ru 6.83865944 2.32655693 14.47683403 +Ru 2.7383791 4.7539963 14.36293659 +Ru 5.44605752 4.79600059 14.41208585 +Ru 8.29005851 4.75469833 14.44156048 +C 6.57111747 4.70316126 16.87720439 +C 5.82260543 5.84321005 16.16295844 +C 6.92583579 3.92616714 15.62666745 +H 5.88867515 4.13820991 17.52796077 +H 7.43984979 5.01501913 17.47714244 +H 5.06555737 6.32935584 16.78649671 +H 7.04083895 7.66593758 16.27973732 +O 3.5129841 2.64604307 16.40395101 +C 1.55957816 1.88717064 17.58082358 +C 2.3851887 1.9741078 16.29838905 +H 1.2697923 2.90895211 17.84414218 +H 0.65473112 1.29876853 17.44564758 +H 2.15782743 1.47885355 18.40235851 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 66, +label = "[Pt]CCC#[Pt] + O=CO[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.54354e-08,'m^2/(molecule*s)'), n=0.893992, Ea=(178.612,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04344, dn = +|- 0.0054788, dEa = +|- 0.0345053 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00344726 1.57391403 12.29924207 +Ru 2.72392306 1.59233295 12.3181156 +Ru 5.45928625 1.574795 12.31249708 +Ru 1.37621312 3.94543575 12.331951 +Ru 4.08689417 3.93633608 12.28674716 +Ru 6.81844753 3.9301521 12.28462548 +Ru 2.73747213 6.29734574 12.31395043 +Ru 5.45361343 6.30632114 12.2971373 +Ru 8.18678614 6.31206862 12.32162251 +Ru -0.0123883 0.00195827 14.36140462 +Ru 2.74045452 0.02504729 14.40540179 +Ru 5.47658088 -0.01443066 14.38652888 +Ru 1.32275176 2.35100673 14.41750669 +Ru 4.09583759 2.27958801 14.43653068 +Ru 6.81441432 2.37966789 14.44248774 +Ru 2.75324352 4.74172145 14.52182537 +Ru 5.54978301 4.74415313 14.43499091 +Ru 8.20118125 4.76186369 14.3822944 +C 5.12665031 3.68845958 16.85724241 +C 6.53842812 3.67058252 16.16006146 +C 4.18752183 3.87071536 15.66335143 +H 4.91717908 2.76264496 17.41174886 +H 5.04881281 4.52961732 17.5572823 +H 7.21663503 4.39188964 16.65334203 +H 7.69141103 2.662451 16.48810029 +O 8.84175704 2.28086693 16.6307765 +O 10.00766334 0.43121784 17.1994131 +C 9.15303423 1.27326945 17.44439513 +H 8.56733904 1.2634159 18.37704485 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 67, +label = "CC[Pt] + vacantX <=> C[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.5838e-10,'m^2/(molecule*s)'), n=1.71001, Ea=(88.8287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10672, dn = +|- 0.0130637, dEa = +|- 0.0822746 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00401817 1.57232725 12.31945855 +Ru 2.73224343 1.57325339 12.30575899 +Ru 5.45940308 1.57947374 12.30073559 +Ru 1.36597146 3.94366443 12.31942093 +Ru 4.10966832 3.94247505 12.31658734 +Ru 6.82347508 3.93902353 12.27810486 +Ru 2.73378099 6.3009341 12.28273681 +Ru 5.46446173 6.28930324 12.31499745 +Ru 8.18591865 6.30150997 12.30040983 +Ru -0.00747601 0.01206891 14.37524264 +Ru 2.73779606 0.03342643 14.37812861 +Ru 5.46372792 -0.00308213 14.37972216 +Ru 1.39607981 2.34446014 14.37879662 +Ru 4.06919491 2.34015404 14.37974454 +Ru 6.84299654 2.32499653 14.42584647 +Ru 2.71619773 4.72638471 14.37614818 +Ru 5.45491963 4.73133947 14.5670706 +Ru 8.23169784 4.72857649 14.42348249 +C 5.2942786 4.90937055 16.88649933 +C 6.80950238 3.94643143 15.93815104 +H 5.06838928 4.04672189 17.50849878 +H 4.34575712 5.39998794 16.62984201 +H 5.93236011 5.63036067 17.39007267 +H 6.71345535 2.99834895 16.5120683 +H 7.60815553 4.51625783 16.47238469 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 68, +label = "CC=[Pt] + CN=[Pt] <=> CN=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00885175,'m^2/(molecule*s)'), n=-1.05742, Ea=(192.861,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02999, dn = +|- 0.00380754, dEa = +|- 0.0239798 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *4 X u0 p0 c0 + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00106831 1.56101849 12.31576188 +Ru 2.73221909 1.56395013 12.31286948 +Ru 5.46137141 1.57523348 12.29211307 +Ru 1.36531628 3.94677922 12.31127712 +Ru 4.09244674 3.95178564 12.29568014 +Ru 6.82577747 3.95100252 12.30018379 +Ru 2.73269252 6.30733357 12.28705618 +Ru 5.4600848 6.29928778 12.28934244 +Ru 8.18588294 6.30690781 12.28899625 +Ru 0.02479314 0.04993172 14.49843164 +Ru 2.72224628 0.05692667 14.49442294 +Ru 5.45957543 0.0215546 14.38752353 +Ru 1.36306999 2.40917414 14.37103047 +Ru 4.11026255 2.36826965 14.37917784 +Ru 6.81392059 2.37039596 14.38535938 +Ru 2.71247022 4.74743924 14.3722409 +Ru 5.45551691 4.67513682 14.51964483 +Ru 8.21343543 4.74536961 14.37431027 +C 4.41572782 4.92736495 17.47122362 +C 5.49222299 5.1590604 16.44807541 +H 4.5181146 5.56811991 18.35399477 +H 3.40512047 5.0312342 17.0658584 +H 4.52154263 3.88961802 17.81743183 +H 6.4715274 5.30890847 16.90967882 +N 1.37179441 0.23149721 15.99531713 +C 1.39419165 0.9191541 17.29264407 +H 1.65594964 1.97642836 17.18580473 +H 0.41457619 0.85760534 17.77700338 +H 2.14529377 0.45905927 17.94684426 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 69, +label = "O=CC[Pt] + CC(=O)[Pt] <=> CC(=O)CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65631e-10,'m^2/(molecule*s)'), n=-0.0821569, Ea=(154.212,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0119, dn = +|- 0.00152449, dEa = +|- 0.00960119 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *2 C u0 p0 c0 {8,D} {9,S} {14,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00492917 1.58039162 12.31641667 +Ru 2.74270357 1.57477119 12.32578656 +Ru 5.44165367 1.58485961 12.30543326 +Ru 1.36871712 3.92966019 12.28941861 +Ru 4.08619631 3.93010562 12.28122386 +Ru 6.81998417 3.92039834 12.31549807 +Ru 2.72438489 6.29470213 12.3045597 +Ru 5.45989169 6.29793456 12.31860617 +Ru 8.18846111 6.29977752 12.31364125 +Ru 0.02599635 -0.02347366 14.36217036 +Ru 2.69427077 -0.03568953 14.37672347 +Ru 5.46796696 -0.01140679 14.39573122 +Ru 1.35043382 2.36285097 14.39031281 +Ru 4.0356495 2.34948594 14.64957892 +Ru 6.83165363 2.33227655 14.43560978 +Ru 2.70434795 4.73742984 14.36482714 +Ru 5.46257341 4.74215336 14.37249189 +Ru 8.19376446 4.70021068 14.38300409 +O 3.56964248 3.21575054 19.11615983 +C 4.33437093 3.42256405 16.85235966 +C 4.4936748 3.17860092 18.32321889 +H 5.19642119 4.03529616 16.54062017 +H 3.36828725 3.9110898 16.70537686 +H 5.53332391 2.9874698 18.65826152 +O 6.06602377 1.32614951 16.32214697 +C 4.01559693 0.60847013 17.36055528 +C 4.75501494 1.45261004 16.32905296 +H 2.9950566 0.96224867 17.5050052 +H 3.98418889 -0.42719147 17.00969751 +H 4.54643833 0.61158532 18.3163589 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 70, +label = "[Pt]C=CC#[Pt] + NC#[Pt] <=> [Pt]C=CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.81239e-09,'m^2/(molecule*s)'), n=0.481675, Ea=(106.717,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05319, dn = +|- 0.00667705, dEa = +|- 0.0420519 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00213722 1.55799818 12.27902755 +Ru 2.72839681 1.56951416 12.29383652 +Ru 5.44559922 1.58703396 12.28890912 +Ru 1.36644273 3.93210336 12.31327543 +Ru 4.10265953 3.94780449 12.29959776 +Ru 6.83645872 3.93184831 12.28602269 +Ru 2.73840953 6.31309252 12.3012757 +Ru 5.45616392 6.30728586 12.3053403 +Ru 8.18554733 6.30198989 12.31229651 +Ru 0.02193879 -0.05668314 14.49234712 +Ru 2.76947529 0.00631156 14.37399432 +Ru 5.44302747 -0.04324112 14.37408097 +Ru 1.43252648 2.38836845 14.42280262 +Ru 4.11130844 2.38216966 14.45798084 +Ru 6.79718936 2.3220969 14.52629727 +Ru 2.7382636 4.76022695 14.38310998 +Ru 5.48078986 4.74277472 14.4638447 +Ru 8.23667548 4.78476073 14.44444148 +C 5.70385846 3.75975121 16.50652578 +C 5.32068395 2.4008072 16.12861037 +C 6.97761346 3.9739007 15.85430905 +H 5.34129102 4.30117558 17.38279019 +H 5.18926482 1.6411042 16.90415551 +N 8.80040568 2.29506084 16.63866724 +C 8.21354275 1.510908 15.7263858 +H 9.42409792 1.89498892 17.33972215 +H 8.03097865 3.49893392 16.53614665 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 71, +label = "CN=[Pt] + vacantX <=> CN=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00140497,'m^2/(molecule*s)'), n=-0.906129, Ea=(61.0631,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01631, dn = +|- 0.00208419, dEa = +|- 0.0131262 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 *3 X u0 p0 c0 +products: +1 *2 N u0 p1 c0 {2,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {1,D} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00123796 1.58530367 12.31236887 +Ru 2.73018834 1.57203596 12.31634309 +Ru 5.45996194 1.58518042 12.3125852 +Ru 1.37177067 3.94072732 12.28417774 +Ru 4.08825243 3.94090629 12.28315903 +Ru 6.82509394 3.9407457 12.29177415 +Ru 2.73070172 6.29604939 12.2919969 +Ru 5.46227369 6.29209034 12.30422292 +Ru 8.18750889 6.29119051 12.30516635 +Ru -0.01449641 0.00683671 14.38312917 +Ru 2.73086269 0.03496942 14.40404587 +Ru 5.4764505 0.00606577 14.38324715 +Ru 1.36191226 2.37239831 14.38565327 +Ru 4.10025325 2.37365362 14.38447363 +Ru 6.82644525 2.32011343 14.40561166 +Ru 2.73157254 4.74150128 14.38214144 +Ru 5.43085829 4.76691079 14.50016324 +Ru 8.21584088 4.76640415 14.50627184 +N 6.81993566 4.8338764 15.86531041 +C 6.81898081 4.759614 17.32258426 +H 7.82551934 4.55009681 17.69402278 +H 6.48101541 5.71532065 17.73630793 +H 6.13549822 3.97557448 17.66247524 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 72, +label = "[Pt]C=CC#[Pt] + C[Pt] <=> C=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2285e-08,'m^2/(molecule*s)'), n=0.526941, Ea=(40.9262,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01556, dn = +|- 0.00198963, dEa = +|- 0.0125306 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *1 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00823764 1.59339883 12.29963341 +Ru 2.72594629 1.59183075 12.266595 +Ru 5.45421907 1.58979893 12.32225454 +Ru 1.33904511 3.94664113 12.31466619 +Ru 4.10344256 3.94515618 12.26551897 +Ru 6.82007906 3.93902834 12.2660487 +Ru 2.72729946 6.29183959 12.29737829 +Ru 5.46628701 6.29851728 12.29671477 +Ru 8.1733221 6.3098399 12.31573325 +Ru 0.02016849 0.01838009 14.36972955 +Ru 2.65722571 0.06739522 14.38714019 +Ru 5.50463173 -0.01144376 14.38959554 +Ru 1.38962384 2.31453972 14.3672488 +Ru 4.07246498 2.41788613 14.4458117 +Ru 6.81175965 2.28885975 14.51514556 +Ru 2.67838243 4.75315299 14.43280385 +Ru 5.40687261 4.75202634 14.41924414 +Ru 8.19829341 4.82043381 14.68197616 +C 5.72662048 3.69979188 16.56194162 +C 5.15919826 2.41122891 16.1627231 +C 6.82586745 3.89452955 15.73154401 +H 5.50103907 4.23203784 17.47732775 +H 4.95156533 1.6657769 16.93639905 +C 9.72736944 5.37367741 16.01828322 +H 9.91988857 4.76189597 16.90770581 +H 9.6612513 6.42441572 16.41196916 +H 7.43892043 6.09435155 15.63195802 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 73, +label = "CC(C)=[Pt] + OC#[Pt] <=> CC(C)[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.54894e-10,'m^2/(molecule*s)'), n=1.35567, Ea=(75.5957,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0273, dn = +|- 0.00347036, dEa = +|- 0.0218562 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {6,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {4,S} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0037439 1.57023795 12.2821343 +Ru 2.71076023 1.56511404 12.3196614 +Ru 5.47158939 1.58013523 12.29586331 +Ru 1.36450988 3.93228628 12.30617142 +Ru 4.09241081 3.953428 12.30392826 +Ru 6.81992674 3.93481627 12.30404023 +Ru 2.73517147 6.30459384 12.29961844 +Ru 5.45106317 6.31096736 12.30390641 +Ru 8.17953339 6.30549546 12.30994462 +Ru -0.0661671 0.02990635 14.48600506 +Ru 2.76160559 0.01810243 14.46029509 +Ru 5.47314239 -0.01006893 14.38357166 +Ru 1.34917265 2.39522242 14.37604059 +Ru 4.04449671 2.34007453 14.38359117 +Ru 6.77845011 2.40343753 14.49934042 +Ru 2.68986135 4.71815577 14.37616152 +Ru 5.49197367 4.63659479 14.50565211 +Ru 8.24893569 4.742543 14.37848539 +C 7.36892964 3.6026192 17.24497712 +C 5.05765013 2.65969138 17.12851967 +C 6.13456857 3.40768327 16.33140734 +H 7.07303834 4.03563048 18.21155563 +H 8.13188841 4.27183071 16.82434256 +H 7.85175427 2.64082507 17.44977015 +H 5.42364962 1.6904582 17.48475629 +H 4.11424557 2.46277614 16.58024985 +H 4.74337792 3.24770259 18.00474914 +O 1.37796631 -1.10620101 16.96323851 +C 1.30377989 -0.78192144 15.71123304 +H 1.61276713 -2.2854399 16.66917585 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 74, +label = "O=C(O)[Pt] + C[Pt] <=> CC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000370617,'m^2/(molecule*s)'), n=-1.13212, Ea=(131.094,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0078, dn = +|- 0.00100166, dEa = +|- 0.00630842 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00069682 1.56829852 12.31907688 +Ru 2.74538858 1.58152745 12.3188464 +Ru 5.44703413 1.57991805 12.31975783 +Ru 1.37284153 3.93030217 12.30392384 +Ru 4.09435203 3.93611391 12.29210942 +Ru 6.81769521 3.93351884 12.30025765 +Ru 2.72243026 6.29900417 12.31611753 +Ru 5.47042506 6.30041755 12.31262972 +Ru 8.19017042 6.30914745 12.27989975 +Ru 0.00159291 0.01063072 14.37145368 +Ru 2.72511856 -0.01383093 14.37474653 +Ru 5.47363314 -0.02243144 14.37432807 +Ru 1.32953952 2.34024208 14.37589531 +Ru 4.1031897 2.31193021 14.64992771 +Ru 6.87339324 2.33908295 14.37682468 +Ru 2.68020323 4.73261701 14.40719196 +Ru 5.51684698 4.7284474 14.40667044 +Ru 8.20074396 4.7247726 14.36175698 +O 3.06181399 4.20707424 16.67891689 +O 5.34226701 4.22407867 16.54509919 +C 4.28005183 3.59696572 16.19558405 +H 3.33870514 4.9940705 17.18889807 +C 4.13719744 1.80466138 16.9824094 +H 4.86865286 1.00912949 16.84807962 +H 3.12180272 1.43805192 17.10154751 +H 4.42983957 2.3602581 17.87330373 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 75, +label = "CC=[Pt] + O=C(O)O[Pt] <=> CC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23608e-10,'m^2/(molecule*s)'), n=0.646475, Ea=(143.987,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06611, dn = +|- 0.0082473, dEa = +|- 0.0519413 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,T} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00218376 1.57947072 12.28927116 +Ru 2.72892903 1.57726771 12.28061609 +Ru 5.45642921 1.57906954 12.30725356 +Ru 1.36471118 3.93117609 12.29641105 +Ru 4.1000904 3.93408483 12.32050317 +Ru 6.81761061 3.93715529 12.31948722 +Ru 2.73744065 6.30808075 12.30349323 +Ru 5.45822179 6.31107986 12.29095669 +Ru 8.17816011 6.30892484 12.30617622 +Ru 0.02209527 -0.0034076 14.36306345 +Ru 2.71273169 0.00276485 14.36645803 +Ru 5.46223416 -0.04480766 14.40710724 +Ru 1.36689164 2.37580915 14.38437443 +Ru 4.08069239 2.4115453 14.48594192 +Ru 6.82515852 2.41057879 14.47298249 +Ru 2.70515173 4.73231297 14.37885119 +Ru 5.46425745 4.68720955 14.47478101 +Ru 8.21325088 4.73535285 14.38046946 +C 5.368629 3.7085134 17.33072637 +C 5.44420106 3.13520485 15.91825134 +H 6.34132239 4.11366933 17.63086685 +H 4.63129356 4.51446197 17.39694307 +H 5.09564238 2.93752872 18.05824843 +H 5.599461 1.77002386 16.25969287 +O 5.57277493 -1.4074275 17.64773942 +O 5.58127636 0.51702015 16.54283311 +O 5.49206252 0.5601897 18.80653642 +C 5.54211154 -0.03866076 17.74908839 +H 5.53989267 -1.74505678 18.5579586 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 76, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.16567e-16,'m^2/(molecule*s)'), n=0.998034, Ea=(119.49,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0069, dn = +|- 0.000886265, dEa = +|- 0.00558168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00863929 1.57438111 12.30858446 +Ru 2.73937195 1.57508759 12.3117544 +Ru 5.47113864 1.58269286 12.30156822 +Ru 1.37601521 3.94776325 12.32173913 +Ru 4.10333259 3.94823828 12.28234572 +Ru 6.82175949 3.95442281 12.31103844 +Ru 2.74904323 6.29175556 12.30055294 +Ru 5.46865389 6.27691061 12.32309181 +Ru 8.19907086 6.29499749 12.29182858 +Ru -0.00281311 0.03431298 14.3821328 +Ru 2.74309656 0.04563135 14.37068446 +Ru 5.48141058 0.03050195 14.35957288 +Ru 1.37526848 2.33953807 14.36378752 +Ru 4.09370563 2.34300877 14.34700939 +Ru 6.84819671 2.32079456 14.36179252 +Ru 2.76087768 4.74395954 14.42024595 +Ru 5.50223281 4.78754061 14.69020372 +Ru 8.19446236 4.72040963 14.41402736 +O 2.840618 4.85883711 16.71337457 +C 3.84919891 4.31979108 17.62147428 +C 5.14548734 3.93890276 16.9276819 +H 3.43475098 3.41909808 18.09210828 +H 4.01854237 5.06866612 18.40048917 +H 5.86285997 3.66285695 17.70509512 +H 5.03325085 2.99345187 16.36697449 +H 1.9515834 4.71471572 17.07444241 +O 7.71714376 4.72693766 16.50903997 +C 6.26908582 6.37292538 17.4247959 +C 6.50175108 5.23594777 16.4346674 +H 5.25739053 6.77135684 17.37788345 +H 6.49671439 6.02846751 18.44215054 +H 6.96926588 7.1834501 17.19384491 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 77, +label = "O=CC[Pt] + O=CO[Pt] <=> O=CC=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00256226,'m^2/(molecule*s)'), n=-1.39542, Ea=(89.7999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04073, dn = +|- 0.00514292, dEa = +|- 0.03239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00852585 1.57893245 12.29629543 +Ru 2.71547935 1.57964778 12.30363147 +Ru 5.44507009 1.57492352 12.28563216 +Ru 1.36892738 3.94516415 12.31364957 +Ru 4.08544023 3.94779626 12.31274438 +Ru 6.81267799 3.94710735 12.29868091 +Ru 2.72852713 6.31025963 12.31926243 +Ru 5.44347767 6.30768863 12.34293993 +Ru 8.1763943 6.31536176 12.31017628 +Ru -0.03047723 0.04849526 14.43356252 +Ru 2.71525153 0.00494643 14.38467149 +Ru 5.41161719 -0.00982442 14.35657565 +Ru 1.35902992 2.38590059 14.36670828 +Ru 4.06462272 2.35518868 14.4118151 +Ru 6.80266899 2.42741179 14.35955653 +Ru 2.69879133 4.75580675 14.40501906 +Ru 5.49948883 4.72110946 14.43062138 +Ru 8.18987119 4.76266217 14.37117729 +O 4.12884512 2.55029567 16.50697691 +C 6.44011651 3.17165142 16.33439331 +C 5.15107872 3.21857187 16.92298757 +H 7.1661169 3.78424754 16.87667741 +H 6.94090631 1.79010861 16.52429576 +H 4.98884554 3.79179559 17.84532092 +O 7.4157877 0.6549942 16.62794281 +O 6.98434 -1.41913939 17.40185834 +C 6.93419665 -0.20578519 17.52759792 +H 6.47693064 0.28503195 18.40397395 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 78, +label = "CCC=[Pt] + vacantX <=> CC[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.60154e-08,'m^2/(molecule*s)'), n=1.36052, Ea=(110.287,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.09007, dn = +|- 0.0111109, dEa = +|- 0.0699759 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} +11 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00393503 1.57882738 12.27927777 +Ru 2.72226381 1.57933186 12.29444061 +Ru 5.46847686 1.57903968 12.30972039 +Ru 1.36856029 3.94220097 12.31116626 +Ru 4.09709471 3.94408775 12.3103142 +Ru 6.83302484 3.93734452 12.27137966 +Ru 2.73607288 6.29932362 12.31375454 +Ru 5.45436016 6.29805686 12.30392529 +Ru 8.18920953 6.29034228 12.29688725 +Ru -0.0155174 -0.01467793 14.47018115 +Ru 2.75800313 0.01435413 14.38246393 +Ru 5.41869692 0.0185989 14.38326073 +Ru 1.34511659 2.32196179 14.37119918 +Ru 4.09778837 2.31228853 14.37997677 +Ru 6.81408055 2.36091869 14.37591104 +Ru 2.73016721 4.73744685 14.53307009 +Ru 5.4377275 4.72414791 14.48072093 +Ru 8.1430397 4.73421758 14.37607286 +C 2.7186666 4.54689581 16.90593688 +C 2.1031302 5.60523043 17.79946826 +C 4.15262715 5.51490557 15.84733613 +H 3.51555827 3.97594068 17.37862847 +H 1.96143765 3.81746353 16.58636872 +H 1.19975287 6.03234282 17.35799488 +H 2.79115178 6.42840536 18.01143472 +H 1.82374802 5.15279413 18.7589964 +H 4.52723885 5.85153482 16.81490231 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 79, +label = "CC(O)[Pt] + O=C(O)[Pt] <=> CC(O)=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06322e-12,'m^2/(molecule*s)'), n=1.25853, Ea=(94.3146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01404, dn = +|- 0.00179607, dEa = +|- 0.0113116 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00594068 1.57412466 12.31073534 +Ru 2.72439896 1.56560857 12.30958502 +Ru 5.46862003 1.57885157 12.29323988 +Ru 1.37528159 3.94303861 12.31763304 +Ru 4.08893395 3.94987829 12.2829235 +Ru 6.81377101 3.93683488 12.30978647 +Ru 2.73804062 6.29550169 12.30101332 +Ru 5.45806597 6.29892664 12.2893716 +Ru 8.18475106 6.3017771 12.31692597 +Ru -0.01184383 0.00945085 14.48936806 +Ru 2.7481644 0.03702359 14.37632144 +Ru 5.44270954 0.00464401 14.38531797 +Ru 1.39610201 2.37036456 14.36875659 +Ru 4.07491644 2.34598232 14.37125439 +Ru 6.80696362 2.34655366 14.37661917 +Ru 2.73836761 4.7053698 14.37750359 +Ru 5.49533067 4.6976748 14.55541623 +Ru 8.22948929 4.73166315 14.39630854 +O 7.47156332 4.61568388 16.63734927 +C 5.41559917 3.79082902 17.56313442 +C 6.13350284 4.30480679 16.34791542 +H 4.39288344 3.50727467 17.32285279 +H 5.39514123 4.5822283 18.32576257 +H 5.92717083 2.91935456 17.99320406 +H 4.1196076 6.48047853 16.18668697 +H 7.83670945 4.09994233 17.38314919 +O 0.61122323 1.02988982 17.43667282 +O -1.52760165 0.35329463 17.24652182 +C -0.39462959 0.3606201 16.79612772 +H 1.42020037 0.96145745 16.88409179 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 80, +label = "CCC#[Pt] + OC=[Pt] <=> CC(O)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.75182e-10,'m^2/(molecule*s)'), n=1.47751, Ea=(279.065,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11997, dn = +|- 0.0145974, dEa = +|- 0.091934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 O u0 p2 c0 {11,S} {13,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 *3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,S} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00447074 1.5682405 12.30333781 +Ru 2.72403162 1.5759177 12.29286962 +Ru 5.4678249 1.57797483 12.31117991 +Ru 1.36276161 3.9392914 12.30892746 +Ru 4.09921569 3.94800164 12.30021608 +Ru 6.82780383 3.93385864 12.31244256 +Ru 2.73722253 6.30886006 12.29331256 +Ru 5.46089972 6.30525989 12.27779718 +Ru 8.18834935 6.30516407 12.31965907 +Ru -0.00692064 0.00117957 14.54928662 +Ru 2.73764722 0.05315649 14.3690379 +Ru 5.43389548 0.00167211 14.39793775 +Ru 1.40588232 2.36176377 14.37804894 +Ru 4.05941926 2.35356102 14.38284468 +Ru 6.81164076 2.34964363 14.46063109 +Ru 2.71095864 4.70654569 14.38549203 +Ru 5.41356721 4.7540897 14.42256889 +Ru 8.23122858 4.76354104 14.46318588 +C 6.65990287 4.04085834 17.11844007 +C 5.23626757 5.82259514 17.43701997 +C 6.82665105 3.99170243 15.71704724 +H 5.99172795 3.32974456 17.60050319 +H 7.46573729 4.42579914 17.74166198 +H 6.04560256 6.29507288 16.91220352 +H 4.5724044 5.11369339 16.98208188 +H 5.16379656 5.96807763 18.51177608 +O -1.40500346 -0.08137102 17.17946241 +C -0.18860842 0.20439029 16.57495326 +H 0.34485367 0.99966923 17.10653914 +H -1.45797663 0.33475016 18.05686599 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 81, +label = "O=CC[Pt] + O=C(O)[Pt] <=> O=CCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00381178,'m^2/(molecule*s)'), n=-1.94191, Ea=(123.978,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03229, dn = +|- 0.00409384, dEa = +|- 0.0257829 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {8,D} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +11 *3 X u0 p0 c0 +12 *4 X u0 p0 c0 + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00420673 1.57622614 12.31841052 +Ru 2.74260451 1.57463083 12.31713063 +Ru 5.45400617 1.58882178 12.29346578 +Ru 1.36697047 3.93895055 12.31407465 +Ru 4.10509513 3.94838021 12.31444476 +Ru 6.817764 3.94679709 12.30824366 +Ru 2.7377079 6.29452478 12.31565874 +Ru 5.46289005 6.2995669 12.30364531 +Ru 8.18481379 6.30261418 12.29914137 +Ru -0.05116876 0.01712553 14.40113535 +Ru 2.78695281 0.00429907 14.40315129 +Ru 5.46780711 0.00706108 14.36276516 +Ru 1.35230394 2.38152633 14.36010079 +Ru 4.0930531 2.37402264 14.39735445 +Ru 6.85196924 2.34986474 14.36845961 +Ru 2.69726655 4.7203247 14.37968138 +Ru 5.48132634 4.70715336 14.64749937 +Ru 8.23833789 4.71374808 14.36979816 +O 3.37755878 3.44191164 17.12347635 +C 5.6195172 4.20235006 17.03199335 +C 4.35510423 3.93747163 17.68911684 +H 6.4630692 4.48322285 17.67572579 +H 5.89243379 3.34175273 16.40790483 +H 4.28774432 4.21934386 18.7471728 +O 4.36288475 6.62704701 16.67557104 +O 6.63527369 6.67874895 16.53696207 +C 5.58447188 6.03053416 16.19516327 +H 4.63563346 7.4209926 17.17919141 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 82, +label = "CC#[Pt] + NC#[Pt] <=> CC=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.13668e-11,'m^2/(molecule*s)'), n=1.63107, Ea=(109.616,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02456, dn = +|- 0.00312604, dEa = +|- 0.0196877 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,T} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.02184166 1.57045476 12.28434571 +Ru 2.73041026 1.58243498 12.30762097 +Ru 5.46926211 1.58335589 12.30835313 +Ru 1.35594151 3.92780519 12.32398987 +Ru 4.09847142 3.93442893 12.28718574 +Ru 6.83049958 3.92896911 12.29842561 +Ru 2.73078559 6.30042352 12.29323945 +Ru 5.46033089 6.3115912 12.30785311 +Ru 8.17864398 6.28996062 12.31385555 +Ru 0.00060428 -0.06343374 14.47106569 +Ru 2.77723525 0.03659451 14.36733696 +Ru 5.42754998 -0.02156163 14.38213385 +Ru 1.43594403 2.35965011 14.47633563 +Ru 4.11297138 2.34308408 14.38032685 +Ru 6.81229544 2.37305049 14.56145133 +Ru 2.74341882 4.74630107 14.40238245 +Ru 5.41691816 4.75650946 14.46032305 +Ru 8.22909686 4.78968707 14.493594 +C 6.69323139 4.16969553 17.25468651 +C 6.77647876 4.04580099 15.74766198 +H 6.10691392 5.04902611 17.54423528 +H 6.21147145 3.28849977 17.68866235 +H 7.68649341 4.26321848 17.71063426 +N 9.00018945 2.00750263 16.6810366 +C 8.16158419 1.48090208 15.77114968 +H 9.69143273 1.35460578 17.06435955 +H 9.69334133 3.18323659 16.01723505 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 83, +label = "CC=[Pt] + NC#[Pt] <=> CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44431e-05,'m^2/(molecule*s)'), n=-0.540352, Ea=(145.668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02929, dn = +|- 0.00371922, dEa = +|- 0.0234236 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {5,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00597326 1.57549239 12.30038534 +Ru 2.72603924 1.56876552 12.31782453 +Ru 5.46120001 1.57579082 12.29628853 +Ru 1.36885725 3.93673548 12.30545344 +Ru 4.09938099 3.94697732 12.31849662 +Ru 6.81470182 3.93996391 12.28378023 +Ru 2.73190179 6.3070507 12.29238433 +Ru 5.44687135 6.30236798 12.2862377 +Ru 8.18232182 6.30954812 12.33340561 +Ru -0.08783723 0.05167343 14.46543737 +Ru 2.77954453 0.02944532 14.45139594 +Ru 5.49316782 0.01069731 14.3903319 +Ru 1.40633365 2.3837776 14.37011445 +Ru 4.07182648 2.36462736 14.39130648 +Ru 6.83030948 2.39002327 14.45756893 +Ru 2.71394876 4.70157787 14.37640301 +Ru 5.4802491 4.63554772 14.52004647 +Ru 8.24938618 4.70862181 14.38989161 +C 6.6470854 3.06824219 17.41728994 +C 6.90079691 3.89861156 16.13346096 +H 6.82197314 3.68472741 18.3087794 +H 5.61284736 2.72174026 17.44638785 +H 7.29598452 2.19123196 17.48367517 +H 8.0175724 4.21477891 16.23507081 +N 2.16413906 -0.64341707 16.62052293 +C 1.24882272 -0.77409455 15.63207851 +H 2.02124967 0.07054349 17.33777915 +H 2.50510551 -1.94172663 16.58679683 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 84, +label = "O=CC[Pt] + [Pt]C=N <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.32332e-06,'m^2/(molecule*s)'), n=-0.458545, Ea=(49.018,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01789, dn = +|- 0.00228424, dEa = +|- 0.0143861 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00336266 1.57934504 12.27876894 +Ru 2.7316015 1.57144279 12.30805632 +Ru 5.46633526 1.57585162 12.28892107 +Ru 1.37032754 3.94868229 12.31481655 +Ru 4.11005001 3.95074879 12.31728584 +Ru 6.81784107 3.94000846 12.27357179 +Ru 2.73517475 6.30953147 12.2975009 +Ru 5.46308889 6.30161021 12.30053571 +Ru 8.18635506 6.31143416 12.31949035 +Ru 0.00351355 -0.02741528 14.48115427 +Ru 2.74760582 0.06416716 14.44880949 +Ru 5.46001657 0.02973098 14.38123203 +Ru 1.39613992 2.40196479 14.35137647 +Ru 4.08133258 2.35403285 14.38070197 +Ru 6.82807778 2.36317954 14.41011607 +Ru 2.70511431 4.71664613 14.37208969 +Ru 5.4291052 4.69217762 14.6161103 +Ru 8.21728714 4.73538178 14.40732317 +O 7.70857363 2.36505491 17.6981696 +C 6.8777562 3.81137441 15.96998958 +C 6.74755961 2.80583217 17.05800154 +H 7.75319869 4.49285858 16.2853106 +H 5.65813652 4.80231791 16.30121126 +H 5.71185359 2.48711556 17.28050819 +N 5.57293851 7.16515959 16.1485481 +C 4.80281172 6.02205877 16.18807325 +H 4.16459976 5.85351587 17.05709824 +H 5.41658493 7.8538642 16.88731226 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 85, +label = "CC=[Pt] + C[Pt] <=> CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000556407,'m^2/(molecule*s)'), n=-0.820045, Ea=(67.1339,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03325, dn = +|- 0.00421468, dEa = +|- 0.0265439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {8,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00069019 1.57257767 12.27238925 +Ru 2.72517596 1.57383937 12.26837287 +Ru 5.45683825 1.59478828 12.30405335 +Ru 1.36281908 3.93366339 12.30970423 +Ru 4.10728582 3.93997929 12.31735533 +Ru 6.81049349 3.93648687 12.30002341 +Ru 2.74281467 6.30908114 12.29418972 +Ru 5.46319773 6.29840093 12.29688003 +Ru 8.16981198 6.31011515 12.2958363 +Ru -0.03066825 0.04265975 14.37333504 +Ru 2.7844455 0.0485681 14.38480227 +Ru 5.45436022 -0.02797445 14.37193321 +Ru 1.35388727 2.38509443 14.36286387 +Ru 4.10152432 2.38085903 14.49068543 +Ru 6.80091025 2.41133484 14.46635258 +Ru 2.66538927 4.74838695 14.37250227 +Ru 5.41163185 4.77694764 14.72816319 +Ru 8.22445911 4.75895529 14.38502912 +C 5.51762585 2.78390992 17.32330241 +C 5.47915073 3.03490534 15.84305557 +H 6.32752081 3.3481857 17.80023442 +H 4.57401546 3.05708067 17.8091186 +H 5.69137877 1.72061936 17.51614998 +H 6.1584628 5.7969635 15.85397624 +C 4.95405352 5.81429566 16.76629964 +H 5.69278421 5.81044191 17.57217204 +H 4.13758234 5.14750242 17.03117575 +H 4.57749754 6.84277209 16.67569344 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 86, +label = "O=CC[Pt] + NC=[Pt] <=> O=CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.81415e-13,'m^2/(molecule*s)'), n=0.462006, Ea=(-23.7011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0238, dn = +|- 0.00303007, dEa = +|- 0.0190833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,S} {11,S} {12,S} +9 *1 C u0 p0 c0 {8,S} {10,S} {13,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *2 X u0 p0 c0 {9,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,D} +9 *3 C u0 p0 c0 {10,S} {11,S} {13,D} +10 C u0 p0 c0 {8,D} {9,S} {12,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {9,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0012857 1.56455455 12.29394575 +Ru 2.73139103 1.57038624 12.31467906 +Ru 5.45903004 1.57890458 12.27538502 +Ru 1.36271711 3.94016095 12.30576605 +Ru 4.10812215 3.95430655 12.32482325 +Ru 6.80042922 3.93357868 12.30436048 +Ru 2.73870587 6.31427256 12.31440123 +Ru 5.46163419 6.28707283 12.27727843 +Ru 8.18512374 6.30193873 12.31811971 +Ru -0.01912295 0.03105264 14.46841397 +Ru 2.76598568 0.03594125 14.41647961 +Ru 5.45048448 0.01482723 14.37819118 +Ru 1.37077487 2.39722094 14.35564412 +Ru 4.06009923 2.33902585 14.39954437 +Ru 6.83321328 2.39315563 14.41161787 +Ru 2.66779184 4.72902961 14.40463898 +Ru 5.46930811 4.65886892 14.73418203 +Ru 8.2330769 4.72570186 14.36632909 +O 5.32552776 1.61563283 17.31324699 +C 6.53653219 3.41062741 16.19891 +C 5.82573857 2.74849208 17.3104219 +H 7.31094611 4.05721954 16.651046 +H 3.95880886 3.99286816 15.52274703 +H 5.76381151 3.35321278 18.2494103 +N 4.38457296 6.88202963 16.62545799 +C 5.48896058 6.33540246 15.89419351 +H 4.55293738 7.71024317 17.18967005 +H 3.72421576 6.23703161 17.04346053 +H 6.47497435 6.73727159 16.33238087 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 87, +label = "[Pt]CCC#[Pt] + [Pt]C#N <=> [Pt]=CCC#[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.2052e-08,'m^2/(molecule*s)'), n=0.683818, Ea=(118.109,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0238, dn = +|- 0.00303018, dEa = +|- 0.019084 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01384905 1.5757803 12.27622981 +Ru 2.72305678 1.58732273 12.30067434 +Ru 5.47639942 1.59640131 12.32881102 +Ru 1.3552884 3.93574108 12.33197138 +Ru 4.07696725 3.93651232 12.26149531 +Ru 6.80699891 3.91888722 12.30976122 +Ru 2.7241198 6.30971413 12.29877899 +Ru 5.4498601 6.29641953 12.2782682 +Ru 8.18667216 6.31067013 12.3164045 +Ru 0.01756751 -0.0296632 14.38328159 +Ru 2.75078557 0.00468562 14.38562191 +Ru 5.43302664 -0.01235078 14.38695092 +Ru 1.35621141 2.34959796 14.41406968 +Ru 4.06454759 2.28643272 14.43572821 +Ru 6.78815383 2.38108099 14.79482063 +Ru 2.69800309 4.75116052 14.48074779 +Ru 5.52152934 4.73014427 14.42366407 +Ru 8.21565234 4.76504874 14.38649973 +C 4.88919854 3.83206251 16.89604242 +C 6.24962538 3.93683561 16.18467492 +C 4.04085806 3.88291556 15.64227795 +H 4.73253933 2.93036291 17.50635555 +H 4.72300554 4.70872612 17.53779355 +H 7.06997031 4.31255966 16.8080194 +H 7.04919199 1.64311499 16.405493 +N 9.19073935 0.86736824 16.3441743 +C 8.19250043 1.49026318 15.89187494 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 88, +label = "[Pt]CCC#[Pt] + [Pt]C=N <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.61662e-08,'m^2/(molecule*s)'), n=0.528343, Ea=(86.9614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01035, dn = +|- 0.00132678, dEa = +|- 0.00835602 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01700755 1.58023167 12.33535782 +Ru 2.73342907 1.56442827 12.30398006 +Ru 5.4585569 1.5725784 12.29011832 +Ru 1.3573122 3.9303641 12.28818899 +Ru 4.1090067 3.92896712 12.28073674 +Ru 6.84381073 3.92848612 12.26218639 +Ru 2.72299238 6.31346961 12.30233648 +Ru 5.48048813 6.30351659 12.29805779 +Ru 8.16417958 6.31045266 12.32033083 +Ru -0.05497598 0.01234828 14.36994666 +Ru 2.71303189 -0.02564717 14.80254326 +Ru 5.46264126 -0.00118104 14.38733164 +Ru 1.4287804 2.34084527 14.49599267 +Ru 4.09562342 2.4099158 14.3912964 +Ru 6.82311822 2.32705247 14.48165542 +Ru 2.72121435 4.78043586 14.33740242 +Ru 5.44089327 4.78126075 14.4235705 +Ru 8.28444451 4.74629633 14.43052833 +C 6.57960202 4.67542831 16.90110705 +C 5.78004244 5.77186041 16.18768854 +C 6.93511916 3.91887643 15.63902498 +H 5.93508419 4.0847597 17.5691629 +H 7.44603969 5.01879723 17.48773262 +H 5.02511531 6.27081188 16.80838436 +H 7.41779865 7.48567678 16.32612046 +N 2.96322433 2.57874277 16.14051634 +C 2.34359501 1.36857572 16.30075492 +H 1.74268008 1.20424504 17.19695061 +H 2.84853824 3.28250103 16.8674614 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 89, +label = "C=CC[Pt] + CC=[Pt] <=> C=CC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.75369e-05,'m^2/(molecule*s)'), n=-0.43299, Ea=(161.771,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0458, dn = +|- 0.00576901, dEa = +|- 0.0363331 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *3 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.009859 1.57374771 12.31047887 +Ru 2.72396718 1.56294873 12.29010474 +Ru 5.44991 1.57544416 12.29433001 +Ru 1.35829518 3.93517238 12.33305779 +Ru 4.09725896 3.92384697 12.3292441 +Ru 6.82065382 3.91899782 12.26214757 +Ru 2.73026317 6.30304255 12.30362275 +Ru 5.45333283 6.28828344 12.29618114 +Ru 8.17132838 6.29113412 12.30393223 +Ru -0.02957776 0.01548589 14.37918499 +Ru 2.73786514 0.01248893 14.48233769 +Ru 5.49293218 -0.01393596 14.36825638 +Ru 1.38562063 2.36921143 14.38709161 +Ru 4.0364468 2.35590201 14.40576897 +Ru 6.8137551 2.34053334 14.4762852 +Ru 2.71372703 4.73193652 14.38720129 +Ru 5.42627041 4.72648388 14.48887445 +Ru 8.19060039 4.70914225 14.4105442 +C 6.45650208 3.11328792 17.23691171 +C 6.66810096 3.87486944 15.98156687 +C 5.29676072 2.93988003 17.90128318 +H 7.36617852 2.67939936 17.64835722 +H 7.57200628 4.5542298 16.23841294 +H 5.51490602 4.93725661 16.13278333 +H 5.2631807 2.33716613 18.80108172 +H 4.37024892 3.39637486 17.56819066 +C 2.0002747 0.71647608 17.44543384 +C 2.99302808 0.61784428 16.31355922 +H 2.03936424 1.70743985 17.92269108 +H 0.97342791 0.50515739 17.13900383 +H 2.28601761 -0.01781846 18.21641437 +H 4.01428347 0.76367149 16.69717109 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 90, +label = "NC=[Pt] + NC#[Pt] <=> NC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14752e-14,'m^2/(molecule*s)'), n=1.25163, Ea=(102.216,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05539, dn = +|- 0.00694544, dEa = +|- 0.0437422 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0172813 1.57356263 12.29331456 +Ru 2.72722509 1.57682191 12.29108007 +Ru 5.46128717 1.57606552 12.29411137 +Ru 1.36291314 3.93027184 12.30710445 +Ru 4.09399639 3.93417546 12.29009264 +Ru 6.83126995 3.93933211 12.29615529 +Ru 2.74146123 6.31127549 12.31129564 +Ru 5.45762462 6.3211165 12.31912055 +Ru 8.1815416 6.30812011 12.30332661 +Ru -0.00761236 -0.0377937 14.45646587 +Ru 2.77552009 -0.00068614 14.38453684 +Ru 5.43932768 -0.06602488 14.37679087 +Ru 1.40228624 2.39165064 14.48551068 +Ru 4.15238216 2.35279105 14.45668652 +Ru 6.74240636 2.37304122 14.46972416 +Ru 2.69807652 4.71547353 14.37916303 +Ru 5.46032466 4.75247565 14.42325499 +Ru 8.21486385 4.77155038 14.37450466 +N 5.4504701 4.17243951 16.54436783 +C 5.52877685 2.72084353 16.2570043 +H 4.6089889 4.46678073 17.03650329 +H 6.27030422 4.5260478 17.03493379 +H 4.77498623 2.13105458 16.80133633 +N 7.84181273 1.61177803 17.01055296 +C 8.18869843 1.65171194 15.72884767 +H 8.5628902 1.58165394 17.73025628 +H 6.64894177 2.15151556 16.91498033 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 91, +label = "NC=[Pt] + C=C=C=[Pt] <=> C=C=C[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.72753e-12,'m^2/(molecule*s)'), n=0.379294, Ea=(70.1506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02938, dn = +|- 0.00373009, dEa = +|- 0.023492 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {6,D} {7,D} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00375643 1.57923147 12.30817184 +Ru 2.74343245 1.57094893 12.30707845 +Ru 5.45417438 1.57792354 12.28921479 +Ru 1.36636606 3.93225832 12.29353451 +Ru 4.10330424 3.93059585 12.29672406 +Ru 6.81088586 3.9396964 12.2832296 +Ru 2.73277433 6.31576222 12.3085066 +Ru 5.47432826 6.31202061 12.31415666 +Ru 8.18941372 6.31606553 12.288047 +Ru 0.01888401 0.03238372 14.37576021 +Ru 2.73261866 -0.02468603 14.5003772 +Ru 5.50196582 0.02873873 14.45651209 +Ru 1.33291174 2.32454897 14.37807039 +Ru 4.07669193 2.45943151 14.51642919 +Ru 6.83053442 2.37033665 14.37573291 +Ru 2.70997651 4.77531062 14.37295274 +Ru 5.45292258 4.74020952 14.37020837 +Ru 8.20367703 4.66934613 14.41123721 +N 3.13227491 3.66794482 17.26875313 +C 3.88598079 2.91726261 16.51471969 +H 3.29438923 3.59846009 18.27461639 +H 2.22836932 4.62317854 16.7230051 +H 4.62115338 2.29995911 17.05825539 +C 7.2986679 6.60571869 16.62745921 +C 8.51032146 6.1119762 16.05331491 +C 9.6519762 5.3703182 15.95134361 +H 7.34257709 7.53695409 17.18483404 +H 6.64518574 5.8620337 17.08171205 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 92, +label = "NC#[Pt] + C=[Pt] <=> C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.14419e-05,'m^2/(molecule*s)'), n=-0.485352, Ea=(123.293,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02302, dn = +|- 0.00293238, dEa = +|- 0.0184681 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *4 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *6 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,T} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {5,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00113736 1.57901693 12.30897851 +Ru 2.73308217 1.57274183 12.29907101 +Ru 5.46172232 1.57931874 12.28779917 +Ru 1.37902201 3.9369797 12.31603565 +Ru 4.10473838 3.93188744 12.29659723 +Ru 6.82005524 3.93875332 12.30516394 +Ru 2.73494266 6.2988104 12.33001906 +Ru 5.45910192 6.29973204 12.27297712 +Ru 8.18991448 6.30735292 12.30081075 +Ru -0.00789468 0.04833179 14.4060772 +Ru 2.73265849 0.01037193 14.42982579 +Ru 5.4456139 0.01694024 14.38492583 +Ru 1.33596917 2.39535449 14.37641155 +Ru 4.10344413 2.31873277 14.47503857 +Ru 6.85167967 2.36597937 14.37938889 +Ru 2.67700805 4.74457112 14.43715551 +Ru 5.50885299 4.78702827 14.51132576 +Ru 8.21252278 4.71636781 14.38175849 +N 4.1073915 4.28221603 16.97969646 +C 4.20123398 3.83211876 15.75059856 +H 3.6026059 3.77862786 17.70721292 +H 4.88298124 5.35540688 16.86038669 +C 5.44362999 6.33010419 16.05919578 +H 4.55226683 7.00164088 16.32672971 +H 6.30830353 6.7468075 16.61820019 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 93, +label = "O=CC[Pt] + vacantX <=> C=C=O + [Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.56195e-09,'m^2/(molecule*s)'), n=0.67173, Ea=(-35.8395,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06415, dn = +|- 0.0080105, dEa = +|- 0.0504499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_EleyRideal_Addition_Multiple_Bond +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 *1 X u0 p0 c0 +8 *5 X u0 p0 c0 {2,S} +products: +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {5,D} +4 *3 C u0 p0 c0 {5,D} {6,S} {7,S} +5 *4 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00097247 1.57164471 12.29201231 +Ru 2.72544119 1.58170818 12.31200527 +Ru 5.45680183 1.57942083 12.29896837 +Ru 1.35138736 3.93125874 12.30803944 +Ru 4.09675057 3.94024131 12.29866505 +Ru 6.81796358 3.94244659 12.2901985 +Ru 2.72788223 6.31454297 12.31042023 +Ru 5.4509739 6.30771546 12.31658716 +Ru 8.18303233 6.3050898 12.30928582 +Ru -0.00854221 0.00733904 14.38208217 +Ru 2.72270954 0.00804914 14.37573153 +Ru 5.46922645 -0.04256997 14.38312932 +Ru 1.35814353 2.36223 14.38262891 +Ru 4.08880516 2.32470979 14.44396459 +Ru 6.83396863 2.36254513 14.52062865 +Ru 2.7048523 4.73339434 14.37534293 +Ru 5.46614925 4.75253581 14.40945198 +Ru 8.22195267 4.73626091 14.37846165 +O 5.68576731 4.27875849 16.47488195 +C 4.59563002 2.1394944 16.61957477 +C 5.63214489 3.02201147 16.16745807 +H 4.87679805 1.11854959 16.86318029 +H 3.83552351 2.57161965 17.26934377 +H 7.03985284 2.281725 16.18497756 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 94, +label = "CC#[Pt] + OC#[Pt] <=> CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.66498e-12,'m^2/(molecule*s)'), n=2.53466, Ea=(121.892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01402, dn = +|- 0.00179324, dEa = +|- 0.0112938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,T} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {5,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00279215 1.57985126 12.31023749 +Ru 2.72072363 1.56841958 12.30380958 +Ru 5.46132581 1.58125202 12.29255847 +Ru 1.35570387 3.93708558 12.31697359 +Ru 4.0971052 3.95053928 12.31025173 +Ru 6.82434258 3.94991059 12.29595539 +Ru 2.72599365 6.30183425 12.28610224 +Ru 5.44926964 6.30061067 12.30566075 +Ru 8.17997046 6.29013537 12.30538457 +Ru -0.05479884 0.01829728 14.47560553 +Ru 2.78403765 0.05376866 14.45319802 +Ru 5.46388948 0.0027157 14.38409446 +Ru 1.41088209 2.37686356 14.37899229 +Ru 4.06199078 2.33998662 14.38210559 +Ru 6.82957712 2.31576973 14.47323599 +Ru 2.70813186 4.71364271 14.38598025 +Ru 5.48348257 4.65987987 14.50241544 +Ru 8.26560862 4.72648415 14.48659336 +C 7.36364602 3.46812952 17.28169049 +C 6.97594491 3.82199654 15.84142599 +H 7.69789246 4.3542271 17.83254801 +H 6.50710809 3.04213111 17.81638878 +H 8.17183446 2.73407267 17.29464745 +O 5.62729484 5.99319653 16.91812735 +C 5.43145543 6.39443392 15.71166862 +H 6.07751709 4.87739119 16.43281152 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 95, +label = "C=CC[Pt] + CC(=O)[Pt] <=> C=CCC(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20285e-11,'m^2/(molecule*s)'), n=0.913842, Ea=(200.203,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00546, dn = +|- 0.000701387, dEa = +|- 0.00441732 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} +8 *2 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01283457 1.57524086 12.31035978 +Ru 2.72935402 1.57450027 12.30549213 +Ru 5.48115214 1.58396626 12.32380427 +Ru 1.36123764 3.92939137 12.2978795 +Ru 4.11091175 3.934461 12.29373075 +Ru 6.81887093 3.93002014 12.28662155 +Ru 2.73818948 6.30602597 12.29796239 +Ru 5.45917713 6.29481997 12.31322423 +Ru 8.1906957 6.30020364 12.31424904 +Ru 0.01210335 -0.01026608 14.41687727 +Ru 2.74212066 -0.00227856 14.36818426 +Ru 5.41985002 -0.02231783 14.37639037 +Ru 1.41010506 2.37563597 14.37008818 +Ru 4.07089499 2.37770513 14.38787328 +Ru 6.79931571 2.31854587 14.69406207 +Ru 2.72528337 4.70067795 14.36696825 +Ru 5.45369944 4.70466779 14.3865309 +Ru 8.19125281 4.74290598 14.35091608 +C 6.37667361 3.82954104 17.61063687 +C 7.38262876 2.93383514 17.01981438 +C 5.89520702 3.72345644 18.85776281 +H 6.02408674 4.65419031 16.98988356 +H 8.14607869 3.47405544 16.43864512 +H 7.94085491 2.36786669 17.76596942 +H 5.17489954 4.43533529 19.24103093 +H 6.21694038 2.93762667 19.53248011 +O 7.89773707 0.33642949 16.47125036 +C 5.72747753 0.73665721 17.33792092 +C 6.86300011 1.14249613 16.40708592 +H 4.92264336 1.46673468 17.37230217 +H 5.32045637 -0.22642732 17.00102154 +H 6.12729666 0.5679543 18.34489932 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 96, +label = "CCC#[Pt] + CC=[Pt] <=> CC(C)[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.41166e-05,'m^2/(molecule*s)'), n=-0.476899, Ea=(303.811,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.11517, dn = +|- 0.0140439, dEa = +|- 0.0884479 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {16,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 *3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 *6 X u0 p0 c0 {6,S} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00773406 1.56749239 12.30434502 +Ru 2.72283261 1.57712541 12.29269804 +Ru 5.46806597 1.58224029 12.30967335 +Ru 1.36288374 3.93776552 12.30611744 +Ru 4.09964618 3.94894452 12.29966335 +Ru 6.82593219 3.93356964 12.31206438 +Ru 2.73809285 6.31168744 12.29338732 +Ru 5.45374771 6.30827045 12.2796788 +Ru 8.18474025 6.30567095 12.31494836 +Ru -0.01791684 -0.0011951 14.5736129 +Ru 2.74228173 0.0537756 14.3656749 +Ru 5.43033322 0.00846359 14.3856056 +Ru 1.40742962 2.36562662 14.37831348 +Ru 4.05758323 2.35395276 14.3863958 +Ru 6.81278316 2.35275307 14.47101197 +Ru 2.71361737 4.70893793 14.38541822 +Ru 5.41120559 4.75803404 14.42520594 +Ru 8.23835833 4.7702483 14.45317186 +C 6.70310454 4.14370059 17.11799817 +C 5.3530126 5.81877455 17.36952437 +C 6.83538443 4.00449225 15.70883033 +H 6.11178973 3.41059639 17.66471747 +H 7.53796332 4.56400596 17.67871982 +H 6.12585958 6.3307386 16.82425297 +H 4.66422524 5.12015899 16.93207834 +H 5.32021312 5.94856996 18.44738828 +C -1.29339297 -0.14530442 17.48618786 +C -0.08255192 0.15665847 16.6200968 +H -2.09423195 0.5741045 17.26977334 +H -1.70549638 -1.1404433 17.29319823 +H -1.06371267 -0.06406973 18.55613517 +H 0.50315101 0.98814753 17.02447563 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 97, +label = "[Pt]CCC#[Pt] + O=C(O)[Pt] <=> [Pt]=CCC#[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.38714e-09,'m^2/(molecule*s)'), n=0.716649, Ea=(133.489,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02638, dn = +|- 0.00335523, dEa = +|- 0.0211312 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00902917 1.58052161 12.2945534 +Ru 2.71998438 1.58897587 12.3148519 +Ru 5.4775933 1.58903857 12.32934576 +Ru 1.36086839 3.93201756 12.32314491 +Ru 4.08120922 3.93282378 12.25511457 +Ru 6.80435894 3.91795874 12.30261284 +Ru 2.73696846 6.31184086 12.29946065 +Ru 5.44263649 6.29905698 12.29155403 +Ru 8.1899907 6.30227667 12.3123103 +Ru 0.00284391 -0.03298622 14.41992944 +Ru 2.75512397 -0.0009944 14.35890791 +Ru 5.42483232 -0.03540092 14.37882008 +Ru 1.36419931 2.37129039 14.40762138 +Ru 4.06752341 2.2541196 14.43594571 +Ru 6.80670359 2.34822617 14.75600252 +Ru 2.70836056 4.73071421 14.4615326 +Ru 5.52535265 4.72472011 14.41055598 +Ru 8.20806305 4.74924988 14.37929099 +C 4.93576876 3.83170707 16.86931164 +C 6.29748043 3.92592534 16.14653323 +C 4.06116422 3.8520934 15.62853256 +H 4.79988719 2.94057096 17.50242545 +H 4.76992842 4.71989065 17.49318586 +H 7.12814763 4.26215151 16.77989506 +H 6.79107887 1.78543043 16.37009211 +O 8.95988567 2.24373923 16.80071014 +O 8.10101657 0.12905275 16.60768547 +C 8.02647103 1.34589311 16.21636659 +H 9.58921404 1.69632926 17.31166581 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 98, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> [Pt]CCC#[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.06434e-14,'m^2/(molecule*s)'), n=1.19723, Ea=(65.3939,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05455, dn = +|- 0.00684266, dEa = +|- 0.0430949 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0027005 1.56532811 12.28327383 +Ru 2.72842632 1.58031088 12.29951806 +Ru 5.45913345 1.58141595 12.31424124 +Ru 1.38056647 3.9483819 12.30181631 +Ru 4.07784701 3.95748018 12.26312614 +Ru 6.81180971 3.92780861 12.30837288 +Ru 2.74011867 6.30249249 12.31014837 +Ru 5.45326141 6.29449265 12.3192935 +Ru 8.19054172 6.29651691 12.29328207 +Ru 0.04173324 0.02687808 14.36734395 +Ru 2.69695574 -0.01448107 14.39298845 +Ru 5.50060241 0.00909703 14.50437276 +Ru 1.32224987 2.34902949 14.37227697 +Ru 4.05348476 2.2703343 14.47906231 +Ru 6.85755795 2.41948819 14.42467717 +Ru 2.72160789 4.7355484 14.50861533 +Ru 5.5536691 4.69693216 14.48332056 +Ru 8.23708162 4.71057662 14.37913685 +C 4.92847195 3.82365986 16.92567387 +C 6.30920133 3.45847124 16.28072394 +C 4.08131674 3.90505049 15.68546088 +H 4.57244028 3.06865374 17.64566259 +H 4.98684424 4.7797484 17.45950615 +H 7.15618646 3.84133163 16.86101218 +N 5.53025317 0.83543961 16.56605656 +C 4.25520764 0.96213102 16.05612367 +H 5.6558779 0.20659179 17.36257579 +H 6.16711074 2.0165033 16.44232755 +H 3.44871349 0.53144436 16.67495184 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 99, +label = "CC[Pt] + C=[Pt] <=> CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.7515e-07,'m^2/(molecule*s)'), n=0.383754, Ea=(81.0574,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0324, dn = +|- 0.0041087, dEa = +|- 0.0258765 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00220792 1.58439813 12.29503229 +Ru 2.7331501 1.56938552 12.3109985 +Ru 5.47036139 1.57630725 12.30697669 +Ru 1.3550081 3.93968114 12.31302383 +Ru 4.11618848 3.94478167 12.30073623 +Ru 6.81991235 3.94083121 12.29394112 +Ru 2.72984696 6.31180519 12.2958388 +Ru 5.46205657 6.30517421 12.29029287 +Ru 8.18321186 6.30041906 12.28153382 +Ru 0.01164561 -0.00868796 14.39946316 +Ru 2.75830398 0.00350493 14.36964238 +Ru 5.51374586 0.00330628 14.44646255 +Ru 1.40720491 2.38601846 14.37815397 +Ru 4.03797524 2.34844632 14.37479303 +Ru 6.82126321 2.37607641 14.62733647 +Ru 2.73686273 4.69285653 14.37557154 +Ru 5.49849815 4.68776329 14.45862258 +Ru 8.25373052 4.75898795 14.3803429 +C 7.00977977 4.3948358 17.23891588 +C 6.07544937 3.73140109 16.22809249 +H 6.52053142 5.27053358 17.67984039 +H 7.9531325 4.74683969 16.79469111 +H 7.28315938 3.71180323 18.05468352 +H 5.20593002 3.31789951 16.75999788 +H 6.76247015 2.27129033 16.29380803 +C 6.75899338 0.71581429 15.99511867 +H 6.16761385 0.6067666 16.91251476 +H 7.79515477 0.35791481 16.32613525 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 100, +label = "CC(C)=[Pt] + NC#[Pt] <=> CC(C)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.86447e-08,'m^2/(molecule*s)'), n=0.516014, Ea=(136.56,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02258, dn = +|- 0.0028772, dEa = +|- 0.0181205 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {15,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {5,S} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00399666 1.56391012 12.30403894 +Ru 2.71412716 1.5666172 12.32570334 +Ru 5.47206267 1.57094621 12.30890661 +Ru 1.36195946 3.93097413 12.31578252 +Ru 4.10453302 3.95000676 12.29227794 +Ru 6.81763984 3.93769905 12.30166131 +Ru 2.73556309 6.30764917 12.29603555 +Ru 5.4550759 6.3028321 12.27941727 +Ru 8.1849748 6.30816531 12.30589853 +Ru -0.00121396 -0.067397 14.48279125 +Ru 2.75578841 -0.01630407 14.37426361 +Ru 5.43277804 -0.02431718 14.37798197 +Ru 1.40519594 2.38752303 14.44530381 +Ru 4.05489429 2.33677077 14.38156189 +Ru 6.76312365 2.44841959 14.52416279 +Ru 2.73567839 4.75366847 14.38234704 +Ru 5.47633199 4.67751451 14.49045373 +Ru 8.23818543 4.77515674 14.37524206 +C 6.82133243 4.71260529 17.23347221 +C 4.84010138 3.17913371 17.18096705 +C 6.04138102 3.68879343 16.3703776 +H 6.23786069 5.62932296 17.37211171 +H 7.7920726 5.0019507 16.80821796 +H 7.03124747 4.29808833 18.23077227 +H 5.17773384 2.66723909 18.0961432 +H 4.21196451 2.43906535 16.65365866 +H 4.17754725 3.99916302 17.48097464 +N -0.16357706 1.87473927 16.97947039 +C -0.04921214 1.49527416 15.71610011 +H 0.11842532 1.23906284 17.72879484 +H -1.19048007 2.69941066 16.71886926 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 101, +label = "[Pt]=CCC#[Pt] + N=C=[Pt] <=> [Pt]C=N + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000433514,'m^2/(molecule*s)'), n=-0.624275, Ea=(84.1891,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02981, dn = +|- 0.00378433, dEa = +|- 0.0238336 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,D} {11,S} +10 *4 C u0 p0 c0 {9,D} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,D} {11,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00028397 1.57120055 12.27683566 +Ru 2.71920587 1.58192338 12.29778319 +Ru 5.47200367 1.57486441 12.29496749 +Ru 1.37974664 3.94337505 12.33283852 +Ru 4.0943825 3.95384383 12.27665353 +Ru 6.82034723 3.92751295 12.32002298 +Ru 2.7306537 6.29205462 12.28530685 +Ru 5.45526798 6.3001083 12.29870461 +Ru 8.18113217 6.29823163 12.31705027 +Ru -0.0079102 0.07473805 14.51140056 +Ru 2.7619439 0.04409505 14.3758454 +Ru 5.44749788 -0.01226667 14.37486556 +Ru 1.34070614 2.36425723 14.37219867 +Ru 4.07497189 2.24710321 14.42515076 +Ru 6.7855204 2.37470076 14.46029423 +Ru 2.67435542 4.75584754 14.49146317 +Ru 5.52642853 4.81242185 14.51087404 +Ru 8.24188736 4.74939018 14.40311912 +C 5.13709785 4.12115328 16.55296123 +C 6.4175589 3.47509692 16.1108512 +C 4.01415962 3.79482944 15.62645478 +H 4.94831499 4.30468093 17.61802703 +H 5.34716257 5.32258077 16.29030011 +H 7.26265898 3.71881087 16.77127004 +N 0.07522303 0.51986887 17.57467933 +C -0.04897288 0.37325331 16.37788404 +H -0.57032578 0.44435298 18.34655695 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 102, +label = "CCC=[Pt] + NC#[Pt] <=> CCC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.31023e-10,'m^2/(molecule*s)'), n=1.40848, Ea=(148.912,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03332, dn = +|- 0.00422312, dEa = +|- 0.0265971 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {15,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {6,S} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00201137 1.57425244 12.30020141 +Ru 2.72968929 1.5687247 12.31943527 +Ru 5.46374339 1.57567963 12.296294 +Ru 1.37119503 3.93617121 12.30627539 +Ru 4.10137982 3.94748433 12.31745039 +Ru 6.81711786 3.94041027 12.28660566 +Ru 2.73458557 6.30579281 12.29227078 +Ru 5.45007083 6.30297909 12.2848364 +Ru 8.18582214 6.30798136 12.3345105 +Ru -0.07968226 0.04746757 14.46244027 +Ru 2.78653051 0.02820696 14.45378193 +Ru 5.49812583 0.00739833 14.38929304 +Ru 1.40821581 2.38391238 14.37155208 +Ru 4.07664228 2.36446078 14.39170546 +Ru 6.83167773 2.38626319 14.44915509 +Ru 2.71556146 4.7007452 14.37758266 +Ru 5.48538547 4.63550563 14.52011778 +Ru 8.25010484 4.7051776 14.39280018 +C 6.51560231 3.01058786 17.38684587 +C 6.99511559 3.6008928 18.72202642 +C 6.85782102 3.89954618 16.15642397 +H 6.93787357 2.00487116 17.27514449 +H 5.42868245 2.88165537 17.4093918 +H 6.50317865 4.55316579 18.93456028 +H 8.07572565 3.77317475 18.71464432 +H 6.77046392 2.91437185 19.5424453 +H 7.98575329 4.1356689 16.26269551 +N 2.18255636 -0.63069848 16.61257783 +C 1.25807926 -0.77348133 15.63123342 +H 2.04630129 0.08868103 17.32623936 +H 2.52283579 -1.92019392 16.62399317 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 103, +label = "[Pt]C=CC#[Pt] + NC=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]C=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.71513e-15,'m^2/(molecule*s)'), n=1.29962, Ea=(30.1968,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05423, dn = +|- 0.00680357, dEa = +|- 0.0428487 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 N u0 p1 c0 {2,D} {4,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01186873 1.57766424 12.2930559 +Ru 2.72469039 1.58739291 12.28268167 +Ru 5.45596532 1.57556227 12.2983028 +Ru 1.35837174 3.93882014 12.31848479 +Ru 4.09243502 3.92758073 12.29661944 +Ru 6.83328442 3.94361774 12.26554698 +Ru 2.73693862 6.31197419 12.30958164 +Ru 5.4536289 6.31019506 12.29640974 +Ru 8.1829932 6.30589404 12.32667732 +Ru 0.00455626 -0.00546775 14.47078339 +Ru 2.74359176 0.02049665 14.41265644 +Ru 5.48546262 -0.02911892 14.40084992 +Ru 1.42702445 2.36977117 14.38446207 +Ru 4.09963556 2.38592544 14.48295051 +Ru 6.85572443 2.33217621 14.44807909 +Ru 2.70806948 4.70115718 14.37426965 +Ru 5.3868605 4.75214436 14.45042289 +Ru 8.23628305 4.73509408 14.44314976 +C 6.43291711 2.85280244 16.55884977 +C 5.35842746 2.02417866 16.09246273 +C 6.76344606 4.04068256 15.80630125 +H 7.04031378 2.54462607 17.41234608 +H 5.20920335 1.11355505 16.69329848 +N 6.31356299 6.50213848 16.41734144 +C 5.02348371 6.04497012 16.06261431 +H 6.36420099 7.12491242 17.22727663 +H 6.98584457 5.2450305 16.38986549 +H 4.35030283 5.79849524 16.89436089 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 104, +label = "CC=[Pt] + C[Pt] <=> C=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.57649e-07,'m^2/(molecule*s)'), n=0.210494, Ea=(168.222,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01589, dn = +|- 0.00203149, dEa = +|- 0.0127943 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *1 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 *3 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00721571 1.57593173 12.29911618 +Ru 2.72442965 1.57185971 12.31144917 +Ru 5.46555967 1.58301143 12.29423899 +Ru 1.35946844 3.93966086 12.3190812 +Ru 4.09681986 3.9511787 12.2971468 +Ru 6.81100408 3.94215664 12.31121098 +Ru 2.73453776 6.30132049 12.29563929 +Ru 5.45973038 6.29919759 12.28120434 +Ru 8.18208917 6.30541771 12.31349735 +Ru -0.01771689 0.00683409 14.47005228 +Ru 2.75582652 0.02374113 14.37449722 +Ru 5.43719416 0.00286754 14.37995835 +Ru 1.36488497 2.38609249 14.37637815 +Ru 4.08728474 2.35444052 14.38224185 +Ru 6.82555385 2.37191343 14.39148756 +Ru 2.70164941 4.71877682 14.38049805 +Ru 5.44885603 4.73787122 14.52691343 +Ru 8.20536717 4.72728972 14.38236074 +C 4.80467058 4.00011045 17.58056683 +C 5.50875502 4.92624631 16.60317908 +H 4.7936366 4.42216222 18.59274985 +H 3.77524324 3.79139598 17.27703355 +H 5.33061148 3.04052624 17.63163085 +H 6.47010391 5.28001118 16.99811445 +C 0.02892099 0.06832151 16.49638261 +H 0.68094376 0.75852916 17.0410578 +H -0.84659585 -0.21223241 17.0913058 +H 0.75470402 -1.07875393 16.64936297 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 105, +label = "CC(O)[Pt] + N[Pt] <=> CC(O)=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.50716e-11,'m^2/(molecule*s)'), n=0.727616, Ea=(101.575,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03108, dn = +|- 0.00394355, dEa = +|- 0.0248364 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01238292 1.59746391 12.32563595 +Ru 2.72836586 1.58689057 12.30981336 +Ru 5.46168368 1.57677853 12.2747638 +Ru 1.36532019 3.9358136 12.2891968 +Ru 4.10038669 3.92997524 12.29691995 +Ru 6.81962954 3.92677494 12.31007604 +Ru 2.72641974 6.31924324 12.31176945 +Ru 5.45966295 6.30843094 12.31389359 +Ru 8.19541203 6.31309683 12.31504097 +Ru 0.00951122 -0.00815664 14.38196823 +Ru 2.71518971 -0.01053355 14.37691399 +Ru 5.47163853 -0.02255575 14.37665646 +Ru 1.37053292 2.37412402 14.38635193 +Ru 4.09726899 2.37346042 14.46481063 +Ru 6.8533451 2.394934 14.57922233 +Ru 2.72701739 4.75899763 14.37504549 +Ru 5.44809448 4.77803893 14.37163475 +Ru 8.21083363 4.76575764 14.38211675 +O 7.17930582 3.85780262 17.23951925 +C 7.56964067 1.58119907 17.59800872 +C 6.98402471 2.60937011 16.65502223 +H 7.33057651 0.56796627 17.27270895 +H 7.16961392 1.73464442 18.60776694 +H 8.65751569 1.68484453 17.65619394 +H 5.73791424 2.42057559 16.52498334 +H 6.81766426 4.5478679 16.64170228 +N 4.20908009 2.35431541 16.54536781 +H 3.83699102 3.16164579 17.04250384 +H 3.90678404 1.51009866 17.02795388 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 106, +label = "C[Pt] + N=[Pt] <=> C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.65419e-08,'m^2/(molecule*s)'), n=0.609813, Ea=(124.219,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01455, dn = +|- 0.00186074, dEa = +|- 0.0117189 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {8,D} +7 H u0 p0 c0 {6,S} +8 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 *3 C u0 p0 c0 {6,S} {7,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00642496 1.57907276 12.30891517 +Ru 2.73097135 1.56893552 12.31199315 +Ru 5.45484667 1.58315205 12.28548883 +Ru 1.37494923 3.95244721 12.30455933 +Ru 4.1199342 3.95260744 12.34332721 +Ru 6.8154914 3.93832946 12.28131604 +Ru 2.73628189 6.31076102 12.29241744 +Ru 5.46159721 6.30649002 12.27236003 +Ru 8.18136788 6.30693479 12.3215433 +Ru -0.06575431 0.06430773 14.4493378 +Ru 2.75736239 0.05410362 14.45037085 +Ru 5.46828961 0.01871493 14.38494522 +Ru 1.40273871 2.4053814 14.36928992 +Ru 4.05288548 2.33757098 14.38842445 +Ru 6.82807196 2.32327185 14.44986328 +Ru 2.71293383 4.71130089 14.38740752 +Ru 5.44678708 4.72484642 14.59813328 +Ru 8.22567162 4.71908215 14.40035806 +C 6.84425609 3.79686512 15.86714534 +H 7.74332698 4.48069605 16.19998611 +H 6.53582019 3.42464797 16.85100625 +H 4.84140359 5.29478498 16.08593729 +N 5.39396311 6.48956644 15.81011406 +H 5.52525606 6.72439238 16.79414715 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 107, +label = "COCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.32042e-12,'m^2/(molecule*s)'), n=0.771632, Ea=(70.3374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03013, dn = +|- 0.00382497, dEa = +|- 0.0240896 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {19,S} +12 C u0 p0 c0 {11,S} {13,D} {16,S} +13 C u0 p0 c0 {12,D} {17,S} {18,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,D} {15,S} +13 *4 C u0 p0 c0 {12,S} {16,S} {19,D} +14 C u0 p0 c0 {12,D} {17,S} {18,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 *5 X u0 p0 c0 {13,D} + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01264766 1.58181823 12.32467206 +Ru 2.72987279 1.58425765 12.30909313 +Ru 5.46723402 1.57604266 12.3094105 +Ru 1.37436347 3.93297727 12.31116616 +Ru 4.09252298 3.93346481 12.29574884 +Ru 6.83637831 3.93429878 12.29179924 +Ru 2.728209 6.30798264 12.29549076 +Ru 5.45937928 6.32449109 12.29849754 +Ru 8.18871253 6.31825483 12.31693437 +Ru -0.02614631 -0.00169018 14.49028397 +Ru 2.72762892 -0.05006237 14.44303481 +Ru 5.44436015 -0.00828357 14.36783175 +Ru 1.36766833 2.38146001 14.37796171 +Ru 4.08457896 2.34952021 14.42552574 +Ru 6.83330383 2.39616033 14.42810072 +Ru 2.72089745 4.74407111 14.39477118 +Ru 5.51589772 4.75465024 14.33916623 +Ru 8.23843099 4.72536768 14.34792526 +O 4.2957274 2.45289529 16.8730562 +O 6.49490259 3.13923958 16.59894237 +C 5.64038113 2.50856598 17.46197705 +C 3.35985214 1.82996762 17.7673657 +H 5.96451221 1.47898106 17.66894544 +H 5.54550963 3.06936108 18.40574681 +H 3.34559046 2.36077613 18.72575589 +H 3.61844304 0.77832446 17.93569099 +H 2.3836366 1.90197843 17.29554036 +C 4.82186826 6.56246147 16.55936981 +C 5.98428917 5.76892135 16.18351504 +C 3.46072744 6.11358038 16.40565443 +H 4.96516068 7.44559327 17.17890455 +H 6.88246461 5.95380618 16.78368573 +H 6.10525978 4.33973556 16.36525827 +H 2.69506762 6.6436099 16.96378514 +H 3.30804208 5.01313262 16.44995008 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 108, +label = "[Pt]CCC#[Pt] + NO[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7086e-08,'m^2/(molecule*s)'), n=0.756231, Ea=(124.123,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02683, dn = +|- 0.00341103, dEa = +|- 0.0214826 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00418695 1.57104897 12.29652076 +Ru 2.71281185 1.59516 12.31439915 +Ru 5.45702088 1.57052029 12.30127183 +Ru 1.38241972 3.93677223 12.34443252 +Ru 4.08355578 3.94429493 12.27833711 +Ru 6.81312093 3.93477595 12.2874827 +Ru 2.73963478 6.29103747 12.3149319 +Ru 5.44756303 6.30152033 12.29544579 +Ru 8.18938007 6.30618536 12.30776849 +Ru 0.0119247 0.02474859 14.42501451 +Ru 2.76597231 0.006116 14.36496504 +Ru 5.44593638 -0.02051315 14.37301671 +Ru 1.31154538 2.33882196 14.44686604 +Ru 4.08323707 2.2590085 14.43011518 +Ru 6.79538884 2.39857257 14.39775324 +Ru 2.7475664 4.73072566 14.52705234 +Ru 5.54730679 4.7346557 14.45440323 +Ru 8.20794862 4.76098884 14.3780441 +C 5.0875772 3.60334294 16.86507427 +C 6.49742936 3.62485717 16.17544011 +C 4.16785191 3.83124963 15.66558668 +H 4.87416155 2.66359656 17.39460495 +H 4.99430086 4.41712588 17.59763987 +H 7.18837975 4.30345755 16.70313925 +H 7.52706851 2.57964091 16.37018458 +O 8.65303881 1.98847804 16.63656612 +N 8.30371098 0.57619941 16.53641516 +H 9.03350552 0.08858238 17.05605694 +H 7.41904654 0.44637938 17.03358528 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 109, +label = "C=CC[Pt] + ON=[Pt] <=> C=CC=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.26298e-10,'m^2/(molecule*s)'), n=1.82656, Ea=(200.318,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05584, dn = +|- 0.00700053, dEa = +|- 0.0440892 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *3 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00261004 1.5731119 12.28866934 +Ru 2.73097957 1.56521248 12.31331825 +Ru 5.46133229 1.57358855 12.27894849 +Ru 1.37262963 3.93990807 12.29381739 +Ru 4.112769 3.94524333 12.32454547 +Ru 6.80479418 3.93469667 12.32287445 +Ru 2.73766093 6.30806375 12.30290281 +Ru 5.45907199 6.30859422 12.25752458 +Ru 8.17678683 6.30258945 12.32203522 +Ru -0.03337084 0.04354789 14.42921588 +Ru 2.73475495 -0.00115923 14.44677975 +Ru 5.46014723 -0.00646031 14.38468526 +Ru 1.3763161 2.41688966 14.36602767 +Ru 4.0484205 2.32226389 14.37585494 +Ru 6.80738646 2.35528593 14.44806436 +Ru 2.70538654 4.71064716 14.40006326 +Ru 5.48708203 4.63052461 14.60305463 +Ru 8.25717226 4.72483237 14.37271096 +C 5.50138769 2.76402007 17.1722444 +C 6.31155484 3.43872946 16.16553215 +C 5.80633514 2.69836429 18.48467974 +H 4.59477856 2.24703485 16.84238116 +H 7.13389703 3.98767884 16.65014205 +H 4.36348247 5.75661155 15.74908349 +H 5.17793282 2.15472947 19.1795594 +H 6.69236524 3.17902753 18.88600327 +O 5.66695695 6.42077035 17.25577064 +N 5.45888619 6.35293133 15.81772268 +H 5.47613431 7.35546283 17.46370574 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 110, +label = "CC=[Pt] + OC#[Pt] <=> OC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.97241e-10,'m^2/(molecule*s)'), n=1.65359, Ea=(238.263,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02109, dn = +|- 0.00268878, dEa = +|- 0.0169338 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00310843 1.58154879 12.3063498 +Ru 2.72764408 1.55961499 12.31674592 +Ru 5.45671607 1.58197733 12.31219196 +Ru 1.37205244 3.93318527 12.3033098 +Ru 4.10105179 3.93309153 12.31225059 +Ru 6.82064653 3.94460532 12.27748286 +Ru 2.73494366 6.31430012 12.31444936 +Ru 5.46142953 6.30886836 12.28810378 +Ru 8.19389176 6.31692657 12.2999541 +Ru -0.01639068 0.00538754 14.38641487 +Ru 2.72107706 0.03844722 14.65848846 +Ru 5.49605388 0.01802359 14.38832523 +Ru 1.39114246 2.37449117 14.38493358 +Ru 4.08208234 2.38146658 14.39158465 +Ru 6.80525636 2.35591581 14.50185281 +Ru 2.75222693 4.7295065 14.37559436 +Ru 5.4572036 4.74659751 14.41529786 +Ru 8.22052054 4.76332745 14.37845022 +C 6.38923468 4.47463649 17.19401408 +C 6.84968118 4.03159393 15.89805445 +H 7.07330986 4.3724135 18.04212076 +H 5.34630526 4.30158548 17.45338623 +H 6.49289398 5.87955647 16.95572042 +H 8.03692842 4.08413912 16.04813233 +O 2.66628975 0.87909328 17.54228949 +C 2.6100772 0.04122877 16.50344019 +H 2.59172255 0.40605217 18.3911248 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 111, +label = "NC#[Pt] + N#[Pt] <=> N=[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88613e-08,'m^2/(molecule*s)'), n=0.424289, Ea=(110.156,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04373, dn = +|- 0.00551379, dEa = +|- 0.0347257 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,T} +7 *6 X u0 p0 c0 {6,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {7,D} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,D} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -4.391e-05 1.57402358 12.33086606 +Ru 2.72070861 1.57578333 12.31338419 +Ru 5.46815592 1.5806121 12.30122678 +Ru 1.35690681 3.94566812 12.32310743 +Ru 4.08501811 3.94114538 12.28632317 +Ru 6.81263024 3.93525971 12.30125156 +Ru 2.74140395 6.3169268 12.31291965 +Ru 5.45785968 6.31364901 12.26412752 +Ru 8.18458123 6.31097092 12.33319027 +Ru 0.00092829 0.02510353 14.523063 +Ru 2.81620513 0.08049221 14.44502282 +Ru 5.49533414 0.03042084 14.39689684 +Ru 1.40322677 2.41870936 14.38500139 +Ru 4.06867088 2.36219557 14.38130947 +Ru 6.83798498 2.32908382 14.51182546 +Ru 2.71527766 4.71653691 14.38409198 +Ru 5.42474566 4.72536341 14.42744411 +Ru 8.25059567 4.76306387 14.45071472 +N 7.14518272 4.71943825 16.71339646 +C 6.75100116 3.91898691 15.72665483 +H 7.69861181 4.36419332 17.49088384 +H 6.31221198 5.77190847 16.54803144 +N 5.58295281 6.34003255 15.64928384 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 112, +label = "C=C(C)[Pt] + N[Pt] <=> N=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.64558e-06,'m^2/(molecule*s)'), n=-0.293697, Ea=(41.5814,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01628, dn = +|- 0.00208097, dEa = +|- 0.0131059 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {10,S} +13 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {13,D} +12 H u0 p0 c0 {11,S} +13 *5 X u0 p0 c0 {11,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00396111 1.57619683 12.28437946 +Ru 2.72407454 1.57430839 12.25432562 +Ru 5.44701932 1.5898083 12.31447217 +Ru 1.36270252 3.93057406 12.29414516 +Ru 4.10089696 3.92035754 12.31977347 +Ru 6.83176123 3.94438909 12.27966277 +Ru 2.73595197 6.29561626 12.28940614 +Ru 5.4698563 6.30784694 12.3215082 +Ru 8.18685971 6.30735786 12.32565817 +Ru -0.00859118 -0.04530985 14.35508138 +Ru 2.73454023 -0.00816554 14.44471027 +Ru 5.50409486 -0.04736644 14.39836362 +Ru 1.31955482 2.37263116 14.42755212 +Ru 4.17750012 2.40915907 14.60287291 +Ru 6.80669058 2.34693944 14.47200011 +Ru 2.73229762 4.74209647 14.39556197 +Ru 5.48898383 4.77751076 14.37284282 +Ru 8.20463251 4.72249058 14.37896738 +C 5.593345 3.55002454 17.27949417 +C 6.21203769 1.26195387 16.31115645 +C 5.53608438 2.52002806 16.17468262 +H 4.85915172 3.29456025 18.05660858 +H 5.36173635 4.56663943 16.94401281 +H 6.58488979 3.56682809 17.74819705 +H 7.00122404 1.12530358 17.05557822 +H 5.57625595 0.3167481 16.32407008 +N 2.67112152 1.57446848 15.82031748 +H 2.66917751 1.45141023 16.8326088 +H 2.61537484 2.86698007 15.73346445 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 113, +label = "[Pt]C=CC#[Pt] + OC#[Pt] <=> [Pt]C=CC=[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.03852e-10,'m^2/(molecule*s)'), n=1.40179, Ea=(75.7903,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03144, dn = +|- 0.00398807, dEa = +|- 0.0251167 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00020462 1.5769933 12.29132659 +Ru 2.74788934 1.55995711 12.30901853 +Ru 5.45378313 1.58944498 12.30332968 +Ru 1.37321821 3.94366883 12.28992353 +Ru 4.09417498 3.94618627 12.2994915 +Ru 6.81661918 3.94488146 12.28460903 +Ru 2.72326773 6.31069047 12.30122648 +Ru 5.47132272 6.29703123 12.31148326 +Ru 8.20181116 6.31180987 12.31936291 +Ru 0.00791254 -0.01062602 14.38705243 +Ru 2.67587892 0.03453109 14.44437688 +Ru 5.50700219 0.01802567 14.52002247 +Ru 1.39581464 2.34149956 14.37632815 +Ru 4.03489564 2.42511156 14.48170126 +Ru 6.85851455 2.30764482 14.50805632 +Ru 2.73407054 4.7073993 14.36614485 +Ru 5.40275353 4.73982004 14.45555059 +Ru 8.1856893 4.64661729 14.46205255 +C 5.59401952 3.45086098 16.47886383 +C 5.31662061 2.07122736 16.05709697 +C 6.78972005 3.94187971 15.86720789 +H 5.13108266 3.90306352 17.35816846 +H 5.14652778 1.34075848 16.8477482 +O 7.93719073 6.02409362 16.93580118 +C 8.2009234 6.26711376 15.69144824 +H 7.41264221 4.93954532 16.71762158 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 114, +label = "O=CC[Pt] + [Pt]N=O <=> O=CC=[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.63685e-06,'m^2/(molecule*s)'), n=-0.314605, Ea=(195.384,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04054, dn = +|- 0.00512037, dEa = +|- 0.032248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01399124 1.57787784 12.30132395 +Ru 2.7342897 1.56515444 12.32120503 +Ru 5.46131079 1.57597329 12.30875906 +Ru 1.36415003 3.93709949 12.30820916 +Ru 4.087683 3.93339132 12.29952127 +Ru 6.82289541 3.95375876 12.27967062 +Ru 2.73782958 6.30367402 12.30974513 +Ru 5.46123539 6.31471872 12.28960901 +Ru 8.18759036 6.30768916 12.30550638 +Ru -0.0046675 -0.0001764 14.37876299 +Ru 2.74076532 0.04125105 14.54515502 +Ru 5.50754892 -0.00968036 14.38121035 +Ru 1.38096187 2.36328496 14.38229318 +Ru 4.08412937 2.37192709 14.38647929 +Ru 6.83051352 2.37984016 14.40899391 +Ru 2.72834636 4.72540304 14.3743755 +Ru 5.46620614 4.70257278 14.39608756 +Ru 8.18992785 4.73737657 14.41944932 +O 5.05692877 3.14104439 17.55179395 +C 6.66943056 4.14549684 16.07736318 +C 5.57518812 4.16454444 17.11624741 +H 7.27619869 3.22146663 16.30751633 +H 7.18773804 5.50026914 16.43853774 +H 5.26738922 5.15921424 17.48395178 +O 3.20920388 0.27220117 17.48719575 +N 3.027132 -0.31970272 16.4429714 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 115, +label = "[Pt]=CCC#[Pt] + C=CC=[Pt] <=> C=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14796e-09,'m^2/(molecule*s)'), n=0.351134, Ea=(71.8867,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0168, dn = +|- 0.00214685, dEa = +|- 0.0135208 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *6 X u0 p0 c0 {8,S} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00645829 1.55957149 12.26192405 +Ru 2.71985431 1.57208104 12.28284195 +Ru 5.46920845 1.57927599 12.29105658 +Ru 1.36563766 3.93643306 12.3203091 +Ru 4.08945082 3.95493334 12.270801 +Ru 6.81619304 3.93433978 12.30513535 +Ru 2.73245658 6.29849113 12.32678692 +Ru 5.46605173 6.30373242 12.32942684 +Ru 8.17732057 6.30306961 12.3161581 +Ru -0.0426039 0.05317794 14.3675152 +Ru 2.66564877 -0.00045504 14.66111345 +Ru 5.48961196 -0.01141893 14.41209683 +Ru 1.30619778 2.34876378 14.35811095 +Ru 4.0905346 2.24223436 14.39748723 +Ru 6.83465019 2.36897564 14.4644547 +Ru 2.69586724 4.73250786 14.47836261 +Ru 5.54331097 4.73871182 14.47679916 +Ru 8.22502716 4.70754444 14.39676074 +C 5.03280129 3.61240698 16.72207133 +C 6.39176943 3.47297777 16.14060202 +C 4.0873992 3.8713876 15.59192778 +H 4.93835336 4.20072867 17.64242241 +H 4.62983366 2.37934699 16.89699463 +H 7.20316717 3.70543154 16.83739399 +C 2.73921591 0.92818917 16.64974438 +C 2.27212084 -0.38076084 16.88449245 +C 4.10532159 1.19288813 16.24072579 +H 2.07564004 1.78261417 16.80024778 +H 1.24760982 -0.5237452 17.20869002 +H 2.9740308 -1.14638613 17.18812297 +H 4.87346491 0.48118319 16.61038577 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 116, +label = "[Pt]C=CC#[Pt] + N[Pt] <=> N=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.81628e-08,'m^2/(molecule*s)'), n=0.437621, Ea=(33.1034,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02403, dn = +|- 0.00305884, dEa = +|- 0.0192645 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *1 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {7,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 *3 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *5 X u0 p0 c0 {9,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00714263 1.59846724 12.3132869 +Ru 2.71794976 1.58686655 12.28462135 +Ru 5.45215827 1.5795217 12.30110339 +Ru 1.36363981 3.9414791 12.27344738 +Ru 4.09148677 3.9387807 12.31602424 +Ru 6.83111024 3.94938761 12.27997467 +Ru 2.72427207 6.31208687 12.29875436 +Ru 5.47105467 6.31525067 12.28186648 +Ru 8.18721338 6.28310111 12.3497227 +Ru 0.03011412 -0.00139508 14.37868779 +Ru 2.70225326 0.06319523 14.37264096 +Ru 5.46212857 0.00378034 14.39373697 +Ru 1.41874554 2.33349491 14.4511695 +Ru 4.13870104 2.34449553 14.45864044 +Ru 6.82523497 2.29579296 14.4433404 +Ru 2.80035232 4.75838976 14.43760056 +Ru 5.37623361 4.8094477 14.41865997 +Ru 8.2059114 4.75953569 14.61123002 +C 6.37646552 2.91688596 16.54669342 +C 5.33025586 2.03464826 16.13260647 +C 6.67018595 4.00131344 15.65467406 +H 7.00166164 2.69306925 17.41262912 +H 5.20135186 1.15493131 16.77637465 +N 9.76214337 3.90457337 15.82317678 +H 9.92840153 3.69260934 16.80642862 +H 8.95893693 4.95901296 16.1182335 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 117, +label = "CC[Pt] + CC(O)=[Pt] <=> CC=[Pt] + CC(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.12522e-10,'m^2/(molecule*s)'), n=1.52572, Ea=(65.9979,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03355, dn = +|- 0.00425178, dEa = +|- 0.0267776 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *2 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00160682 1.56593385 12.29102328 +Ru 2.73062273 1.5726704 12.33081829 +Ru 5.47234292 1.56632652 12.30420588 +Ru 1.35949754 3.92688039 12.31113293 +Ru 4.10954955 3.94321582 12.2902045 +Ru 6.82416306 3.92546293 12.30072363 +Ru 2.73501536 6.31157983 12.29050764 +Ru 5.4586181 6.30537053 12.26159783 +Ru 8.17993627 6.30046693 12.30967399 +Ru -0.00705888 0.00321033 14.44532408 +Ru 2.73479187 -0.0487991 14.3720042 +Ru 5.41907198 -0.06067808 14.37275582 +Ru 1.38937512 2.38428265 14.4063523 +Ru 4.09511219 2.36048413 14.40577146 +Ru 6.83151106 2.33164612 14.66572904 +Ru 2.71649584 4.75238343 14.37048721 +Ru 5.46180944 4.66508251 14.43337873 +Ru 8.22745132 4.74418628 14.38251636 +C 5.79041554 4.02948161 17.42530561 +C 5.50173242 3.39031752 16.05832395 +H 4.92043163 4.61872651 17.73107013 +H 6.65050149 4.70002974 17.37385035 +H 5.96649278 3.28045561 18.20842396 +H 4.63567244 2.66161967 16.2855849 +H 6.76208615 2.30142127 16.28594555 +O 9.12311692 1.74360694 16.59477812 +C 7.24702798 0.42756186 17.43502073 +C 7.88770172 1.05100389 16.19865488 +H 6.25790478 0.03020168 17.19919424 +H 7.87521243 -0.39580636 17.7865907 +H 7.14874256 1.1453989 18.26248385 +H 8.9313902 2.46104509 17.22870727 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 118, +label = "NC[Pt] + O=[Pt] <=> NC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.02593e-10,'m^2/(molecule*s)'), n=1.6658, Ea=(134.668,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0263, dn = +|- 0.00334513, dEa = +|- 0.0210675 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 O u0 p2 c0 {9,D} +9 *2 X u0 p0 c0 {8,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 N u0 p1 c0 {5,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {5,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00793084 1.57925993 12.29150153 +Ru 2.72658549 1.56854817 12.3124129 +Ru 5.47039724 1.56962618 12.30613815 +Ru 1.36125074 3.94302836 12.31062096 +Ru 4.08843475 3.93645278 12.29157556 +Ru 6.82632285 3.93258036 12.29784827 +Ru 2.72086804 6.31740491 12.30529945 +Ru 5.46449712 6.31535396 12.32988252 +Ru 8.19438316 6.31692671 12.2680712 +Ru -0.02678422 0.023723 14.38798454 +Ru 2.68982893 0.03983217 14.44129762 +Ru 5.50051508 0.01861582 14.46968741 +Ru 1.41277291 2.33729381 14.37635789 +Ru 4.07428331 2.3954755 14.36516033 +Ru 6.86331625 2.38633963 14.48779291 +Ru 2.74976696 4.70232152 14.37075624 +Ru 5.39911028 4.72961945 14.39927881 +Ru 8.19700092 4.67633392 14.44058738 +N 5.92531691 4.36505514 16.49630177 +C 7.22939212 3.73964186 16.13958027 +H 7.73996525 3.27924693 16.99247692 +H 7.97532365 5.12383872 16.19283174 +H 5.99683071 5.20763876 17.06778296 +H 5.29155379 3.71085437 16.949533 +O 8.15197143 6.35704648 15.84819336 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 119, +label = "CC(=O)[Pt] + OC[Pt] <=> OC=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.73441e-16,'m^2/(molecule*s)'), n=2.60602, Ea=(102.476,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03688, dn = +|- 0.00466605, dEa = +|- 0.0293866 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00752537 1.58109622 12.31210361 +Ru 2.72780748 1.59415656 12.28489292 +Ru 5.46599868 1.58797161 12.28169866 +Ru 1.36489893 3.93286217 12.31637 +Ru 4.09186779 3.93414781 12.2925588 +Ru 6.81410827 3.94250797 12.31539626 +Ru 2.74290407 6.29452875 12.30510972 +Ru 5.46637458 6.30346108 12.29620435 +Ru 8.17802151 6.30635464 12.28950946 +Ru -0.04302507 0.00226404 14.38081325 +Ru 2.69803737 -0.03593335 14.42796009 +Ru 5.47748884 -0.02067829 14.34306076 +Ru 1.348562 2.34549535 14.38196663 +Ru 4.10006989 2.33396047 14.48292977 +Ru 6.82891463 2.33245406 14.42099424 +Ru 2.7067447 4.75914511 14.3749679 +Ru 5.44289347 4.75686264 14.64174877 +Ru 8.23105707 4.71996221 14.40266168 +O 5.5617704 2.31161208 16.27210233 +C 3.89760305 3.59543463 17.44695029 +C 4.7442354 3.3724489 16.20309586 +H 3.18866674 4.41123327 17.29883273 +H 3.34838673 2.67849296 17.67415765 +H 4.54325488 3.83130159 18.30211942 +O 7.65671803 5.2012823 16.64343219 +C 6.48471376 5.96260489 16.13287801 +H 5.97403124 6.41012382 16.993021 +H 5.52521168 4.65592097 16.29728072 +H 8.30546062 5.85284261 16.96455823 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 120, +label = "[Pt]C=CC#[Pt] + NN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.60282e-10,'m^2/(molecule*s)'), n=0.566997, Ea=(108.938,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03697, dn = +|- 0.00467753, dEa = +|- 0.029459 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {8,S} {9,S} +7 C u0 p0 c0 {6,D} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {12,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 X u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,D} {8,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,D} +7 C u0 p0 c0 {5,D} {10,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00408021 1.56091206 12.2668128 +Ru 2.72813259 1.57463668 12.29383683 +Ru 5.44912841 1.59803802 12.29648321 +Ru 1.3696212 3.92602732 12.32260865 +Ru 4.10016263 3.94980213 12.2952794 +Ru 6.83761942 3.92647868 12.29265197 +Ru 2.74313653 6.31010344 12.30875051 +Ru 5.45404138 6.30592177 12.31164508 +Ru 8.18838379 6.30674013 12.30449618 +Ru 0.02329436 -0.05235166 14.46395263 +Ru 2.77839141 0.00193601 14.36673995 +Ru 5.43949085 -0.041984 14.3683602 +Ru 1.44514983 2.3903529 14.46005276 +Ru 4.12144991 2.38435732 14.45023134 +Ru 6.79913734 2.33277148 14.53976599 +Ru 2.74387933 4.770143 14.38329481 +Ru 5.48552863 4.74563013 14.46009808 +Ru 8.23884805 4.80568078 14.44099811 +C 5.6967033 3.78126353 16.50359773 +C 5.31219816 2.41648395 16.13164365 +C 6.97216485 3.99143768 15.85278525 +H 5.3341789 4.32687398 17.37725194 +H 5.21256537 1.65216796 16.90824077 +N 8.88831396 2.37993094 16.57094572 +N 8.24863144 1.55136509 15.7041905 +H 9.41941599 1.88437436 17.29289373 +H 8.05528831 3.51674642 16.51245231 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 121, +label = "CC(O)[Pt] + C=C[Pt] <=> C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06105e-10,'m^2/(molecule*s)'), n=0.377474, Ea=(101.14,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02527, dn = +|- 0.00321508, dEa = +|- 0.0202485 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,D} {12,S} {15,S} +11 C u0 p0 c0 {10,D} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0075952 1.56315379 12.29658361 +Ru 2.73474746 1.56218978 12.29388544 +Ru 5.4530128 1.56600281 12.30555305 +Ru 1.36754037 3.94747072 12.29309062 +Ru 4.08777894 3.94072853 12.31441334 +Ru 6.82858902 3.94575807 12.29321317 +Ru 2.72421251 6.30036839 12.27146257 +Ru 5.45863104 6.3125841 12.31238908 +Ru 8.17601355 6.31473316 12.3138076 +Ru -0.00951534 0.01966687 14.48168117 +Ru 2.76646392 -0.05332181 14.6633773 +Ru 5.5007786 0.0167525 14.38535985 +Ru 1.37387585 2.39695345 14.43785985 +Ru 4.13546799 2.35672715 14.38283214 +Ru 6.78727945 2.36107908 14.36223237 +Ru 2.74284212 4.75800725 14.36624727 +Ru 5.4508482 4.671411 14.40609914 +Ru 8.23831856 4.71688771 14.34952013 +O 5.80241361 4.96561912 16.74199345 +C 7.13700205 6.4559878 18.17484138 +C 6.9402801 5.84726031 16.7912769 +H 8.02521721 7.0918722 18.17265796 +H 7.27907236 5.65494272 18.90690478 +H 6.2819554 7.06049387 18.48757936 +H 7.81243207 5.22546745 16.55331878 +H 5.00108499 5.48074784 16.95767033 +C 1.1892173 2.03456638 16.66123493 +C 1.19338254 0.87008134 15.84819305 +H 0.24836118 2.37815719 17.08524791 +H 2.07746627 2.3353968 17.21385835 +H 2.24994724 0.09494895 16.28180003 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 122, +label = "[Pt]C=CC#[Pt] + NC[Pt] <=> NC=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.40004e-11,'m^2/(molecule*s)'), n=1.58937, Ea=(69.3286,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01486, dn = +|- 0.00190061, dEa = +|- 0.01197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *1 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {10,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01424473 1.57462933 12.30225021 +Ru 2.74202897 1.58361788 12.29821009 +Ru 5.44217735 1.56939917 12.27325635 +Ru 1.3535425 3.94328348 12.31365238 +Ru 4.12199908 3.95517515 12.34987139 +Ru 6.83208329 3.94989901 12.27390247 +Ru 2.72140358 6.30873216 12.30877328 +Ru 5.46691677 6.30716688 12.26784816 +Ru 8.17860999 6.29437273 12.33443666 +Ru -0.03459334 0.03000604 14.44101442 +Ru 2.74811146 0.06222207 14.39993081 +Ru 5.43792243 -0.0501933 14.39577671 +Ru 1.4349577 2.38455694 14.36888758 +Ru 4.09585248 2.37982309 14.50893994 +Ru 6.83700236 2.29673687 14.3924408 +Ru 2.66575165 4.69797318 14.38535858 +Ru 5.43351498 4.74739436 14.55293706 +Ru 8.23765283 4.69569879 14.5231925 +C 6.59358399 2.57379131 16.51471325 +C 5.43883841 1.83394611 16.05066571 +C 6.86928026 3.81216204 15.79871119 +H 7.27186676 2.19213541 17.27446228 +H 5.27539018 0.87982535 16.5880718 +N 4.27992825 6.73768073 16.61749442 +C 5.40428279 6.37182325 15.80482963 +H 6.38434434 6.69505642 16.30263507 +H 5.59730148 4.31650359 16.12867633 +H 4.42028173 7.49182971 17.28303521 +H 3.71004678 5.9791167 16.97688661 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 123, +label = "[Pt]=CCC#[Pt] + C=C=[Pt] <=> C=C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.64378e-08,'m^2/(molecule*s)'), n=0.463258, Ea=(74.7514,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01479, dn = +|- 0.00189131, dEa = +|- 0.0119114 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,D} {11,S} {12,S} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +9 C u0 p0 c0 {8,D} {11,S} {12,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00259994 1.58152173 12.27812099 +Ru 2.72328483 1.59236625 12.29901491 +Ru 5.43215165 1.58404757 12.32921443 +Ru 1.3780816 3.93373591 12.30042369 +Ru 4.08962646 3.94240317 12.28190997 +Ru 6.81066079 3.92062805 12.28149942 +Ru 2.72494214 6.30400249 12.30265209 +Ru 5.45636646 6.30924347 12.29262622 +Ru 8.18963392 6.30792011 12.29848414 +Ru -0.03875404 0.02478129 14.34850848 +Ru 2.71158529 -0.06996546 14.42232082 +Ru 5.49628126 -0.05590088 14.39149986 +Ru 1.28729465 2.36788742 14.45736218 +Ru 4.07569428 2.2920098 14.66571737 +Ru 6.82924445 2.36859832 14.48473135 +Ru 2.70115782 4.77962733 14.48245874 +Ru 5.54422902 4.75974365 14.45035996 +Ru 8.22319943 4.71314671 14.3787306 +C 4.92725043 3.28905455 16.55680588 +C 6.33567995 3.56431152 16.10053421 +C 4.09555425 4.12678264 15.72003177 +H 4.66669521 3.02533073 17.58834994 +H 4.78494442 1.87316384 16.11828439 +H 7.04389678 3.91462559 16.85509908 +C 2.48951087 0.4337437 16.65955573 +C 2.51598944 1.49199126 15.73661236 +H 3.37924835 0.15331657 17.21855331 +H 1.54799002 0.12244244 17.10406567 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 124, +label = "[Pt]C=CC#[Pt] + CC(C)[Pt] <=> CC(C)=[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19025e-05,'m^2/(molecule*s)'), n=-0.592163, Ea=(52.5518,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0279, dn = +|- 0.00354503, dEa = +|- 0.0223265 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {1,S} +12 C u0 p0 c0 {13,D} {14,S} {15,S} +13 C u0 p0 c0 {12,D} {16,S} {17,S} +14 *1 C u0 p0 c0 {12,S} {18,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 X u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {14,T} +products: +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {6,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,S} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00996684 1.59619991 12.31797139 +Ru 2.71595136 1.58209772 12.2750444 +Ru 5.45750986 1.57577143 12.3029311 +Ru 1.35053442 3.94394669 12.30711297 +Ru 4.10037652 3.93179705 12.31485529 +Ru 6.81741293 3.93633098 12.26628419 +Ru 2.71640025 6.31684359 12.29527946 +Ru 5.47326507 6.29185856 12.30944862 +Ru 8.20038395 6.2978117 12.3087952 +Ru 0.03336893 0.010441 14.37166587 +Ru 2.70129763 0.06171314 14.36373228 +Ru 5.44283067 -0.0842215 14.47636919 +Ru 1.40023957 2.33449955 14.37707951 +Ru 4.08672157 2.362718 14.46832879 +Ru 6.81291394 2.24645919 14.47697187 +Ru 2.76801575 4.73050447 14.37352453 +Ru 5.41276973 4.78532749 14.42071206 +Ru 8.26276538 4.72488685 14.68090481 +C 5.96461552 3.30070203 16.74682989 +C 4.84831178 2.55509533 16.34516944 +C 6.73145062 3.90257977 15.6857316 +H 6.24393288 3.41313355 17.80107913 +H 4.29790665 2.06418264 17.14686111 +C 10.2669785 5.37373776 17.05862993 +C 8.0711719 6.47564954 17.23204283 +C 9.11998619 5.96409053 16.24190795 +H 10.80145206 6.17616796 17.58707675 +H 11.04516428 4.81323822 16.50111207 +H 9.89813198 4.65895592 17.80910664 +H 7.62907356 5.63543721 17.78344971 +H 8.52874241 7.13072953 17.98322641 +H 7.23750686 7.01874412 16.76850452 +H 8.07569602 3.90138409 16.11247218 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 125, +label = "C=CC[Pt] + NN[Pt] <=> C=CC=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.80392e-09,'m^2/(molecule*s)'), n=0.513318, Ea=(93.9562,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04112, dn = +|- 0.00519212, dEa = +|- 0.0326998 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01241602 1.57130217 12.3013602 +Ru 2.73446084 1.56640925 12.30569827 +Ru 5.46393155 1.56932933 12.28627658 +Ru 1.3734893 3.94442023 12.32689415 +Ru 4.09030154 3.94558987 12.27921041 +Ru 6.82272542 3.95114248 12.29365355 +Ru 2.73964277 6.30134471 12.30013665 +Ru 5.460319 6.30530056 12.31460556 +Ru 8.19419545 6.30110468 12.29991652 +Ru -0.01680623 0.0597525 14.47421754 +Ru 2.78139361 -0.01741458 14.35552375 +Ru 5.45124672 -0.01081643 14.36152134 +Ru 1.41338752 2.33935396 14.39746059 +Ru 4.10541584 2.34231042 14.39084085 +Ru 6.84391655 2.38522864 14.36108205 +Ru 2.72704593 4.7607659 14.37801805 +Ru 5.4400566 4.72398666 14.50426367 +Ru 8.21136559 4.72818684 14.41908227 +C 5.83643116 4.17992638 16.6252368 +C 7.02932015 3.47929877 16.21007607 +C 4.50598597 3.70222348 16.33665107 +H 5.93309501 5.04739828 17.27712438 +H 7.93564036 3.94250919 16.64266537 +H 7.33286138 2.10870084 16.41952671 +H 3.68670596 4.20118169 16.85268166 +H 4.39912389 2.58305163 16.3918723 +N 9.44566247 1.73462638 16.55221178 +N 8.19581173 0.97045881 16.51705568 +H 9.39514161 2.47596816 17.25670829 +H 10.23731671 1.13071321 16.7778382 +H 8.15383496 0.3474162 17.33213647 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 126, +label = "OC[Pt] + CN=[Pt] <=> OC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.89596e-10,'m^2/(molecule*s)'), n=1.69612, Ea=(139.188,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05455, dn = +|- 0.00684356, dEa = +|- 0.0431006 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.02633382 1.58958625 12.32927451 +Ru 2.73093085 1.57981171 12.31704258 +Ru 5.45852918 1.57475488 12.2760195 +Ru 1.36857479 3.92684495 12.29381801 +Ru 4.10630732 3.92574159 12.30777053 +Ru 6.80836332 3.93094891 12.29923894 +Ru 2.74076236 6.3005954 12.28015089 +Ru 5.44774863 6.30196034 12.28396071 +Ru 8.1908837 6.29491339 12.30619806 +Ru 0.03116091 -0.01803898 14.38790875 +Ru 2.68788426 -0.0047859 14.35706846 +Ru 5.45863994 -0.06538322 14.39668977 +Ru 1.39807121 2.35760171 14.38832702 +Ru 4.04957654 2.32304642 14.46259323 +Ru 6.80014047 2.38537687 14.660518 +Ru 2.75043386 4.71854503 14.37624631 +Ru 5.45459843 4.77472645 14.48948218 +Ru 8.23629922 4.72496575 14.37740957 +O 7.66984284 4.65737847 16.56833083 +C 6.47903378 3.94412705 16.06204611 +H 5.88624457 3.65819014 16.93636996 +H 6.59846227 1.45828274 16.07315687 +H 8.23624682 4.01405167 17.03330529 +N 5.28774883 1.31586413 15.85929566 +C 4.9024998 1.10890598 17.27639727 +H 5.6862751 0.56251887 17.81091272 +H 4.71957928 2.06413255 17.77744601 +H 3.98397526 0.52170607 17.29529814 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 127, +label = "CCC(=O)[Pt] + vacantX <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.37772e-10,'m^2/(molecule*s)'), n=0.330519, Ea=(82.0459,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05331, dn = +|- 0.00669132, dEa = +|- 0.0421418 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {5,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 X u0 p0 c0 {4,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00348701 1.57234127 12.31962876 +Ru 2.73489069 1.56534766 12.32262003 +Ru 5.46144912 1.58043169 12.2969386 +Ru 1.36785982 3.94439447 12.3157294 +Ru 4.10894292 3.94266177 12.31839231 +Ru 6.81282406 3.93826813 12.31087449 +Ru 2.74185886 6.29399559 12.29558802 +Ru 5.45760026 6.2942719 12.29130445 +Ru 8.17885693 6.2932598 12.28757857 +Ru -0.02376325 0.01613939 14.38108422 +Ru 2.73098089 0.00152314 14.36907334 +Ru 5.4582579 -0.01931258 14.37546566 +Ru 1.36125278 2.36199293 14.37931952 +Ru 4.07713496 2.31440688 14.39549197 +Ru 6.85152755 2.32704371 14.38733517 +Ru 2.69945245 4.74013772 14.3890357 +Ru 5.45916212 4.69365287 14.7322206 +Ru 8.22234247 4.71600371 14.37842068 +O 4.55107587 3.09473322 17.15869297 +C 5.92740242 5.32066102 17.05575885 +C 4.90986657 5.99625961 17.96724328 +C 4.98989777 3.83805377 16.33236203 +H 6.51953696 6.07962479 16.52601168 +H 6.63748964 4.67034876 17.56950007 +H 5.45390051 6.56826255 18.72668901 +H 4.27600384 6.69451402 17.41183593 +H 4.272759 5.27335745 18.4806961 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 128, +label = "CN[Pt] + C[Pt] <=> CN=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16204e-06,'m^2/(molecule*s)'), n=0.371082, Ea=(141.851,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01175, dn = +|- 0.00150563, dEa = +|- 0.00948239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01285273 1.58446819 12.32407129 +Ru 2.72835693 1.57230342 12.2811767 +Ru 5.46239103 1.58685862 12.30924326 +Ru 1.36142926 3.92655569 12.3043148 +Ru 4.10161538 3.93511473 12.2950778 +Ru 6.81714332 3.93156437 12.30279147 +Ru 2.73679428 6.31341372 12.30176732 +Ru 5.46167697 6.30628938 12.28359148 +Ru 8.18794942 6.3052689 12.31063961 +Ru 0.03919061 -0.05569005 14.36803291 +Ru 2.74613305 -0.00966218 14.36250776 +Ru 5.44946998 -0.05835209 14.38422512 +Ru 1.43358407 2.37155037 14.37324036 +Ru 4.10168154 2.3817636 14.47147245 +Ru 6.90643777 2.30809611 14.61399993 +Ru 2.68677642 4.75298938 14.37946074 +Ru 5.4628302 4.69677505 14.45043736 +Ru 8.23709467 4.74599835 14.38804334 +N 5.2483859 3.28056634 15.92725156 +C 4.85630831 3.60238425 17.31914659 +H 3.96653505 4.23288882 17.2965071 +H 4.62628816 2.68908334 17.87814082 +H 5.66077854 4.14388597 17.8288646 +H 6.30489227 2.52141389 16.26802758 +C 7.40787017 1.72096124 16.85216281 +H 8.20370841 1.00399385 16.63304729 +H 6.6579766 1.18953294 17.44549264 +H 7.85361856 2.5370391 17.42500222 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 129, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.26003e-15,'m^2/(molecule*s)'), n=1.86805, Ea=(128.266,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02683, dn = +|- 0.00341126, dEa = +|- 0.021484 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 N u0 p1 c0 {12,S} {15,S} {16,S} +12 *2 C u0 p0 c0 {11,S} {13,S} {14,S} {17,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00642834 1.57115682 12.3061442 +Ru 2.72975294 1.57401543 12.31014045 +Ru 5.47020809 1.57092021 12.30494792 +Ru 1.36792041 3.9451959 12.31311988 +Ru 4.11255047 3.9491742 12.32283047 +Ru 6.81132292 3.95182587 12.31606795 +Ru 2.73819641 6.29633962 12.29459288 +Ru 5.4577388 6.30283445 12.26724963 +Ru 8.19414427 6.28775026 12.3152281 +Ru 0.01408611 -0.02722222 14.42940972 +Ru 2.76850237 0.03104012 14.35178914 +Ru 5.46354969 -0.01939563 14.38192728 +Ru 1.40061365 2.36011664 14.35817179 +Ru 4.07280202 2.33272089 14.37405566 +Ru 6.82041029 2.33672924 14.38067224 +Ru 2.71480076 4.70249637 14.38217698 +Ru 5.44004137 4.70888663 14.59099992 +Ru 8.20225532 4.69488633 14.43877991 +O 7.45663125 3.98565162 16.43284597 +C 5.3800461 3.25562329 17.4520911 +C 6.03970341 3.16846593 18.83673507 +C 6.14866075 4.06809563 16.39192063 +H 5.2764996 2.24102271 17.04758395 +H 4.36106216 3.64935833 17.52030492 +H 6.1313498 4.14410726 19.32129784 +H 5.44198748 2.52976921 19.49119074 +H 7.04225834 2.7425369 18.76401026 +N 4.48206298 6.69804325 16.58273947 +C 5.73476759 5.91554432 16.75675849 +H 6.60273314 6.54081918 16.49744006 +H 5.86770372 5.6694151 17.81513616 +H 4.54313289 7.58785776 17.08375009 +H 3.68527556 6.18823925 16.95988273 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 130, +label = "CC=C[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.53538e-16,'m^2/(molecule*s)'), n=2.57182, Ea=(44.8349,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03876, dn = +|- 0.00489944, dEa = +|- 0.0308565 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00820819 1.57165052 12.29740302 +Ru 2.739193 1.58083364 12.30889976 +Ru 5.48642748 1.59082821 12.32464358 +Ru 1.36062905 3.93907773 12.32612091 +Ru 4.10440739 3.94952083 12.29792764 +Ru 6.83020133 3.92815333 12.26555826 +Ru 2.72907054 6.30626477 12.27275236 +Ru 5.45255545 6.29773928 12.28924168 +Ru 8.1905289 6.29622421 12.32112681 +Ru -0.02311888 0.03120309 14.43321959 +Ru 2.75207121 0.03678374 14.35740318 +Ru 5.42068733 -0.01841722 14.37987728 +Ru 1.42281052 2.37438682 14.38789644 +Ru 4.08200809 2.3483212 14.37616246 +Ru 6.80765356 2.33238205 14.70923455 +Ru 2.72144107 4.75090124 14.37674859 +Ru 5.41464056 4.77413198 14.48103455 +Ru 8.20231134 4.75963679 14.42103132 +C 4.58717068 3.93691017 17.50805194 +C 5.60806013 4.68126023 16.67290832 +C 6.69929678 4.03139041 15.96863871 +H 4.35834041 2.94553771 17.10633589 +H 4.961706 3.80845996 18.53440049 +H 3.64740165 4.49198375 17.56861362 +H 5.87681982 5.64841703 17.09806645 +H 7.73501098 4.43874497 16.28982406 +O 9.12622087 1.78018329 16.55517224 +C 7.19578165 0.60159539 17.41009604 +C 7.87393652 1.1005224 16.14718343 +H 6.24289829 0.12109562 17.18153094 +H 6.99899589 1.42128508 18.11887563 +H 7.83837909 -0.12504631 17.91953695 +H 6.25358622 2.6073813 16.20880727 +H 8.93356188 2.48421483 17.20317891 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 131, +label = "CC=C[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.95667e-10,'m^2/(molecule*s)'), n=1.35132, Ea=(133.13,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01321, dn = +|- 0.00169125, dEa = +|- 0.0106515 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01489857 1.56732441 12.31194965 +Ru 2.72794167 1.57197477 12.3054032 +Ru 5.47443854 1.59331456 12.32235157 +Ru 1.35818318 3.94029825 12.31898979 +Ru 4.10478238 3.95211382 12.30787047 +Ru 6.8221904 3.93467859 12.2624799 +Ru 2.73316161 6.30695248 12.28291825 +Ru 5.45296567 6.29320425 12.2917454 +Ru 8.18772757 6.30020141 12.31694813 +Ru -0.03676714 0.0360414 14.45570351 +Ru 2.72642343 0.04286134 14.36668153 +Ru 5.40776655 -0.01189957 14.37397723 +Ru 1.4190187 2.37685582 14.36297252 +Ru 4.05148433 2.349115 14.37849585 +Ru 6.81422541 2.32769696 14.6179334 +Ru 2.70913526 4.73506875 14.37769172 +Ru 5.41368843 4.7536633 14.49389984 +Ru 8.20100115 4.75012793 14.41633441 +C 4.61317534 3.68196972 17.45802396 +C 5.61705611 4.51628221 16.69502509 +C 6.73179703 3.98086715 15.94947373 +H 4.985964 3.48222406 18.47296677 +H 3.66127353 4.20906555 17.55126562 +H 4.4263532 2.71390601 16.98105531 +H 5.81859676 5.47628508 17.17193829 +H 7.74124033 4.45207317 16.27307315 +C 6.82395299 0.37809803 17.25188506 +C 7.66570788 1.05076348 16.2502501 +C 7.17747204 0.15089881 18.5320167 +H 5.84437423 0.02232577 16.92186924 +H 8.55806339 1.47548257 16.73321388 +H 6.95835054 2.48320903 16.29263615 +H 6.52695678 -0.3891431 19.20953463 +H 8.13303161 0.48610551 18.9241125 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 132, +label = "CC=C[Pt] + NC[Pt] <=> CC=CCN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.80573e-10,'m^2/(molecule*s)'), n=1.60854, Ea=(137.012,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02709, dn = +|- 0.00344404, dEa = +|- 0.0216905 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 C u0 p0 c0 {8,S} {10,D} {14,S} +10 *2 C u0 p0 c0 {9,D} {15,S} {16,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01528377 1.57112072 12.32302645 +Ru 2.72278008 1.5781916 12.30578365 +Ru 5.4723768 1.58024148 12.30005327 +Ru 1.35962809 3.94374881 12.3118996 +Ru 4.10237877 3.94388678 12.30436243 +Ru 6.81363114 3.94061428 12.2906273 +Ru 2.73380882 6.30785748 12.2886498 +Ru 5.46522052 6.3071667 12.29377098 +Ru 8.19486051 6.30933378 12.30996812 +Ru 0.03676335 -0.05011064 14.44190007 +Ru 2.77417172 0.0568685 14.35152967 +Ru 5.46041446 -0.01064744 14.37952543 +Ru 1.39158025 2.36787215 14.37644912 +Ru 4.06049852 2.34974544 14.37538667 +Ru 6.80827772 2.36162055 14.50147001 +Ru 2.70210791 4.70180357 14.36324529 +Ru 5.43038561 4.75583671 14.48326088 +Ru 8.20793765 4.7440937 14.40116712 +C 5.44886609 2.26604294 17.45019246 +C 6.62174007 2.8186028 16.66384378 +C 6.62120322 4.15689544 16.07202322 +H 4.48209916 2.51875513 16.99998078 +H 5.50437503 1.17655371 17.5148656 +H 5.45174976 2.6551068 18.48050238 +H 7.57531216 2.57298281 17.13883968 +H 7.63381215 4.64447787 16.27960464 +N 4.48199015 6.42757439 16.58549532 +C 5.60257732 5.45530074 16.922696 +H 6.44666139 6.08028272 17.2080851 +H 5.26906008 4.84963002 17.76281303 +H 3.58961227 6.03498558 16.87939789 +H 4.63620253 7.28957814 17.11070415 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 133, +label = "CN[Pt] + C[Pt] <=> C=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.57098e-08,'m^2/(molecule*s)'), n=0.518012, Ea=(113.623,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01258, dn = +|- 0.00161095, dEa = +|- 0.0101457 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00053443 1.57507574 12.31341761 +Ru 2.73347465 1.58179579 12.3073328 +Ru 5.46383336 1.57648809 12.29543596 +Ru 1.36533022 3.94142842 12.30566376 +Ru 4.09976762 3.94720391 12.3074112 +Ru 6.82372488 3.94519968 12.30920017 +Ru 2.73471925 6.30139243 12.29096249 +Ru 5.46212824 6.2977411 12.30227464 +Ru 8.1942041 6.29611944 12.30260142 +Ru 0.03607978 0.048196 14.42237088 +Ru 2.76663185 0.0416298 14.38713897 +Ru 5.48328757 0.00222565 14.38304103 +Ru 1.3589909 2.34420952 14.42119163 +Ru 4.1230291 2.36488299 14.37291278 +Ru 6.80594327 2.3643635 14.38369729 +Ru 2.71248958 4.73252678 14.37395173 +Ru 5.4487954 4.70649103 14.51328984 +Ru 8.22157884 4.72015289 14.38093587 +N 5.36500514 5.04244255 16.59753129 +C 4.38750584 4.42497935 17.49832582 +H 4.52577798 4.78891856 18.52388592 +H 3.37478839 4.69051825 17.17533242 +H 4.45645541 3.32983663 17.50562735 +H 6.29929165 4.95316825 16.99592071 +C 1.30043932 0.59718158 16.09644269 +H 2.40154612 0.40922642 16.32864988 +H 1.02090402 1.37446278 16.81825845 +H 1.02220242 -0.60889653 16.484262 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 134, +label = "CN=[Pt] + C[Pt] <=> C=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.50715e-06,'m^2/(molecule*s)'), n=-0.306123, Ea=(131.929,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02439, dn = +|- 0.00310453, dEa = +|- 0.0195523 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 *1 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {6,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00182324 1.56785007 12.30686142 +Ru 2.74717536 1.57885766 12.30570711 +Ru 5.46884043 1.57642712 12.29181461 +Ru 1.36162804 3.94531391 12.31018454 +Ru 4.11652056 3.95464962 12.34196784 +Ru 6.82931175 3.94057598 12.27166072 +Ru 2.73531569 6.2976749 12.28697027 +Ru 5.45417578 6.29883968 12.28192689 +Ru 8.18977366 6.29706943 12.32375048 +Ru -0.03265061 0.02110858 14.45342886 +Ru 2.74320158 0.03599881 14.40296659 +Ru 5.48536219 -0.00154514 14.38914239 +Ru 1.4216691 2.37663691 14.3692559 +Ru 4.07374839 2.36001298 14.39287358 +Ru 6.85268017 2.28970839 14.44298886 +Ru 2.68493851 4.70712124 14.38862882 +Ru 5.46125015 4.71985072 14.58365571 +Ru 8.23697689 4.7143273 14.44831918 +N 6.95718808 3.77780055 15.8466917 +C 7.30538883 3.74205244 17.28720626 +H 8.32926397 3.3807939 17.38278174 +H 7.23902859 4.74456445 17.72094104 +H 6.63329429 3.06875475 17.82921537 +C 5.34515279 6.3778036 15.86548003 +H 6.38449857 6.82937316 16.19633069 +H 4.88129401 6.27494131 16.85400056 +H 5.63850868 3.79772612 16.00340233 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 135, +label = "CC[Pt] + O=[Pt] <=> CC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.10882e-08,'m^2/(molecule*s)'), n=0.747975, Ea=(153.531,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05541, dn = +|- 0.00694775, dEa = +|- 0.0437568 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 O u0 p2 c0 {10,D} +10 *2 X u0 p0 c0 {9,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0037871 1.56784464 12.31547596 +Ru 2.73782562 1.56861271 12.31352718 +Ru 5.4635186 1.57090727 12.29023558 +Ru 1.36551757 3.93254563 12.32157389 +Ru 4.10456492 3.94994862 12.3075321 +Ru 6.81595073 3.94978385 12.30954211 +Ru 2.73589853 6.30097183 12.30170365 +Ru 5.46173148 6.30988956 12.27247267 +Ru 8.18811095 6.30141108 12.29944947 +Ru 0.01679548 0.03568431 14.44183661 +Ru 2.729733 0.04160456 14.43870341 +Ru 5.46460256 -0.00662527 14.37573159 +Ru 1.36637561 2.38696931 14.38704342 +Ru 4.10915076 2.34932223 14.37612087 +Ru 6.8202962 2.35621417 14.38239028 +Ru 2.71460435 4.7229993 14.38238528 +Ru 5.45108802 4.67062564 14.50953579 +Ru 8.20981155 4.72098153 14.38053047 +C 4.32340281 4.47883566 17.48613709 +C 5.46719622 4.72550499 16.52686068 +H 4.19115303 3.40575175 17.67263012 +H 3.36853125 4.8708599 17.11737038 +H 4.52935656 4.94908088 18.45650549 +H 6.43614233 4.51477554 16.99608226 +H 5.49468198 6.08883604 16.3202905 +O 5.47339625 7.30746799 16.00471629 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 136, +label = "CC(O)[Pt] + CC[Pt] <=> CC(O)=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.98253e-15,'m^2/(molecule*s)'), n=2.50038, Ea=(103.72,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03679, dn = +|- 0.00465445, dEa = +|- 0.0293136 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {16,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {17,S} +11 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {9,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 O u0 p2 c0 {12,S} {16,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {11,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01523757 1.58593887 12.30819735 +Ru 2.72674269 1.57352963 12.30739938 +Ru 5.47409787 1.58807536 12.32032779 +Ru 1.35555875 3.93023058 12.31038916 +Ru 4.10266777 3.93176786 12.28664803 +Ru 6.81387098 3.93292258 12.29251943 +Ru 2.7288775 6.30449772 12.28143031 +Ru 5.44741956 6.29610679 12.29966848 +Ru 8.19080925 6.30146374 12.3159307 +Ru 0.01457704 -0.0257492 14.37525442 +Ru 2.73441032 0.01772235 14.36576305 +Ru 5.43193962 -0.02274651 14.37093918 +Ru 1.41123042 2.36183823 14.37543213 +Ru 4.05438916 2.33051462 14.38093373 +Ru 6.82811162 2.32537918 14.73396718 +Ru 2.74392402 4.72117697 14.3699878 +Ru 5.47416786 4.68298612 14.44820666 +Ru 8.23270899 4.74532793 14.40492701 +O 7.52856025 4.60875014 16.59765644 +C 5.36188973 3.8412134 17.45691309 +C 6.24576774 3.93158125 16.21121308 +H 4.97049487 4.83542216 17.6981183 +H 5.91148614 3.47137598 18.33135122 +H 4.50706579 3.18889476 17.26905044 +H 6.79755644 2.57660056 16.39737464 +H 7.30882692 5.53091131 16.83222878 +C 8.46536656 1.71111348 17.72138457 +C 7.35387546 1.23874084 16.78164798 +H 8.18182064 2.59241535 18.2975679 +H 9.37872966 1.95456724 17.17121207 +H 8.70608901 0.90525917 18.42573096 +H 6.43236144 1.00191509 17.32471181 +H 7.65315879 0.25167757 16.36138008 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 137, +label = "OC[Pt] + N#[Pt] <=> OC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12073e-09,'m^2/(molecule*s)'), n=1.60489, Ea=(116.694,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04439, dn = +|- 0.00559619, dEa = +|- 0.0352447 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,T} +8 *2 X u0 p0 c0 {7,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00207845 1.56318803 12.32254768 +Ru 2.73271798 1.56491252 12.298028 +Ru 5.46119133 1.57583019 12.27763769 +Ru 1.36277505 3.94263934 12.30364648 +Ru 4.10875257 3.93327615 12.30159091 +Ru 6.80195173 3.95117245 12.32603536 +Ru 2.74423632 6.30833769 12.32662294 +Ru 5.46002193 6.30175056 12.26536229 +Ru 8.18077685 6.31394288 12.30893829 +Ru -0.05257864 0.04470536 14.47706699 +Ru 2.81442169 0.06298424 14.46769864 +Ru 5.45947948 0.00587208 14.39696794 +Ru 1.35716957 2.43108199 14.3626614 +Ru 4.10247365 2.401749 14.45932604 +Ru 6.87127184 2.33984577 14.38101039 +Ru 2.66690643 4.73535512 14.36661296 +Ru 5.48730214 4.68358199 14.60850331 +Ru 8.22416199 4.7065511 14.38074169 +O 5.17089681 2.83694952 17.23746286 +C 4.47808683 3.41415156 16.20103291 +H 3.74610093 4.07245706 16.68802491 +H 5.85321987 5.21779295 16.14195825 +H 5.75741419 2.14064666 16.88739966 +N 5.49206854 6.50025214 15.59324537 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 138, +label = "CC[Pt] + NO[Pt] <=> CC=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00137e-10,'m^2/(molecule*s)'), n=1.64325, Ea=(85.8468,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02086, dn = +|- 0.00265956, dEa = +|- 0.0167499 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00412481 1.58070137 12.30680634 +Ru 2.7321479 1.57315619 12.30624027 +Ru 5.46663948 1.57813334 12.30040412 +Ru 1.37116522 3.94310881 12.31941788 +Ru 4.08773646 3.94177578 12.29902567 +Ru 6.82156424 3.92975435 12.27821994 +Ru 2.72916398 6.31532446 12.3018872 +Ru 5.46073038 6.30528151 12.29349414 +Ru 8.19554636 6.31915928 12.33091394 +Ru 0.01298426 0.01560203 14.44105074 +Ru 2.72880704 0.02754108 14.42069439 +Ru 5.48915028 0.03408528 14.39353877 +Ru 1.40498827 2.39850275 14.36914607 +Ru 4.07189858 2.36040907 14.38325679 +Ru 6.81989411 2.3988593 14.47056813 +Ru 2.74217829 4.72253484 14.37600345 +Ru 5.46766472 4.68830011 14.39604749 +Ru 8.22728321 4.72427439 14.39622514 +C 6.39205152 3.39160501 17.38823908 +C 6.71198261 4.01443249 16.01666992 +H 5.43008256 2.87643933 17.3670567 +H 6.3576007 4.16548741 18.16676547 +H 7.15684245 2.6673017 17.68819643 +H 7.75971584 4.49185859 16.22470274 +H 6.16785933 5.37438817 16.18239546 +O 6.16648345 6.63993888 16.57833749 +N 4.74713642 6.97519708 16.53496423 +H 4.67464838 7.85172449 17.05150721 +H 4.25593089 6.25171369 17.06622935 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 139, +label = "[Pt]CCC#[Pt] + N[Pt] <=> [Pt]=CCC#[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.152e-08,'m^2/(molecule*s)'), n=0.635314, Ea=(132.402,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01571, dn = +|- 0.00200785, dEa = +|- 0.0126454 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01050068 1.57359554 12.29962397 +Ru 2.72883623 1.57859868 12.30958294 +Ru 5.46652374 1.58088862 12.29156288 +Ru 1.37266412 3.94227174 12.32304541 +Ru 4.09082909 3.94109077 12.28129332 +Ru 6.79437567 3.93609227 12.3226352 +Ru 2.74193827 6.30255123 12.305266 +Ru 5.45006108 6.29064364 12.29572437 +Ru 8.18155593 6.30024206 12.29943748 +Ru 0.00617826 0.0416156 14.4404965 +Ru 2.76837232 0.02321735 14.36745783 +Ru 5.44129616 -0.01343338 14.37804566 +Ru 1.32924903 2.36999253 14.36578138 +Ru 4.09246952 2.27595617 14.45625004 +Ru 6.85003998 2.3608907 14.38318578 +Ru 2.66804449 4.74584869 14.47732439 +Ru 5.49952544 4.75850002 14.57224452 +Ru 8.21360962 4.72099335 14.38680495 +C 4.53131648 4.00998733 17.06871125 +C 5.66956643 4.91940116 16.61963113 +C 3.96856149 3.8222329 15.67925929 +H 4.87019244 3.05994791 17.50248767 +H 3.8175701 4.46161967 17.77475514 +H 6.59984473 4.91222766 17.19457639 +H 5.08694311 6.14092838 16.66924464 +N 4.33202607 7.21585478 16.55003079 +H 3.47259814 7.11809381 17.0907914 +H 4.8542292 8.00450592 16.93078587 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 140, +label = "C=CC[Pt] + C=C=C=[Pt] <=> C=CC=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10228e-05,'m^2/(molecule*s)'), n=-0.456375, Ea=(146.67,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03208, dn = +|- 0.00406873, dEa = +|- 0.0256248 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *3 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00680134 1.56531927 12.29412247 +Ru 2.72048253 1.56739559 12.31419116 +Ru 5.45941386 1.57422989 12.28529496 +Ru 1.36773418 3.93662268 12.30440512 +Ru 4.10304505 3.9534527 12.3184375 +Ru 6.81121315 3.92756888 12.31606359 +Ru 2.73466568 6.30740947 12.29680657 +Ru 5.46465804 6.30732616 12.26439077 +Ru 8.17213702 6.30104979 12.3140889 +Ru -0.06049023 0.03055272 14.45666388 +Ru 2.78059701 0.03618682 14.47275338 +Ru 5.43378553 -0.00790232 14.38553592 +Ru 1.34837604 2.40960003 14.37442959 +Ru 4.03686886 2.33686665 14.37441008 +Ru 6.78118761 2.39595316 14.46462821 +Ru 2.68808491 4.71782037 14.38040015 +Ru 5.45655142 4.68057073 14.56343739 +Ru 8.24741023 4.73219052 14.3659879 +C 5.31150829 2.83914943 17.23156728 +C 6.24249195 3.40615415 16.24318957 +C 5.52264211 2.80983967 18.56160481 +H 4.37810018 2.40430531 16.86203134 +H 7.12204769 3.82623834 16.75139186 +H 5.6186041 4.95245243 16.21054327 +H 4.80822316 2.35101875 19.23404385 +H 6.42279733 3.22663516 19.00270277 +C 4.07651566 7.2141197 17.76735277 +C 4.50253934 6.98489654 16.52455622 +C 5.50094114 6.39076474 15.75654615 +H 3.13697543 7.71085118 17.96897985 +H 4.6695029 6.89505564 18.62164294 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 141, +label = "CC[Pt] + C=C=C[Pt] <=> CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76017e-10,'m^2/(molecule*s)'), n=1.43193, Ea=(85.2682,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01029, dn = +|- 0.00131959, dEa = +|- 0.00831077 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00984125 1.57704434 12.29722176 +Ru 2.72700513 1.57249971 12.30120353 +Ru 5.47749702 1.58366486 12.31984235 +Ru 1.34867449 3.93243242 12.29434261 +Ru 4.09072875 3.93341184 12.29784057 +Ru 6.83873151 3.94008709 12.2774991 +Ru 2.72462031 6.31674271 12.28251622 +Ru 5.45353752 6.31042576 12.30110478 +Ru 8.18792577 6.30757633 12.29581528 +Ru -0.00160257 -0.00511994 14.51199512 +Ru 2.71289872 0.05026879 14.36956969 +Ru 5.41811188 -0.04912065 14.47377825 +Ru 1.40229458 2.36007162 14.37551066 +Ru 4.04020152 2.34462451 14.37700871 +Ru 6.78855837 2.41640242 14.68638377 +Ru 2.72690333 4.67952337 14.34706901 +Ru 5.4391214 4.7486948 14.38071003 +Ru 8.1576939 4.74631421 14.43507974 +C 7.25524677 4.17253342 17.3920426 +C 6.86734444 4.14380182 15.91459018 +H 6.52338852 3.63290299 18.00544998 +H 7.28664054 5.2051538 17.75371313 +H 8.23660592 3.72440301 17.55975211 +H 5.74518394 4.62330474 16.09822096 +H 6.2615032 1.97849904 16.17793857 +C 5.82823431 -0.82015747 16.66454249 +C 6.92179919 -0.14879502 16.12270708 +C 7.48488063 1.14067004 16.21294742 +H 5.77800624 -1.90345249 16.68768256 +H 5.22852792 -0.32185615 17.42657221 +H 8.07547916 1.45916071 17.07015595 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 142, +label = "[Pt]CCC=[Pt] + C=CC[Pt] <=> [Pt]CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00026852,'m^2/(molecule*s)'), n=-0.809278, Ea=(168.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03428, dn = +|- 0.00434204, dEa = +|- 0.0273461 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {18,S} +12 *4 C u0 p0 c0 {10,S} {17,S} {19,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *3 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {11,S} +19 *5 X u0 p0 c0 {12,D} +products: +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 X u0 p0 c0 {12,S} +19 *5 X u0 p0 c0 {13,T} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01714855 1.55395338 12.29443217 +Ru 2.7430869 1.55245292 12.29398646 +Ru 5.45856553 1.57946277 12.27162626 +Ru 1.36208581 3.93584078 12.29052193 +Ru 4.10600664 3.94252968 12.32684163 +Ru 6.8162514 3.94172623 12.32043572 +Ru 2.71267542 6.31747461 12.32368196 +Ru 5.45883962 6.3069815 12.28719652 +Ru 8.20494216 6.31778454 12.3272047 +Ru 0.03943005 -0.0224155 14.37820884 +Ru 2.69050577 -0.03130668 14.38501063 +Ru 5.46031349 -0.03550884 14.70818888 +Ru 1.36292129 2.34537518 14.37273351 +Ru 4.01143331 2.38365082 14.42364238 +Ru 6.90469764 2.39519572 14.42696985 +Ru 2.71692407 4.6898852 14.36678262 +Ru 5.45406963 4.71504538 14.49150505 +Ru 8.19088082 4.69543511 14.37100909 +C 5.41978131 2.71058884 16.99066265 +C 5.31593589 4.21559808 16.61734888 +C 5.45871412 1.8491567 15.72099854 +H 4.57009322 2.41102351 17.61573487 +H 6.32528924 2.52855631 17.58587574 +H 4.37141415 4.6298313 16.97769381 +H 6.13114801 4.78001682 17.07494964 +H 5.53113998 0.57694774 16.28862461 +C 8.77537404 6.48201884 18.01719184 +C 9.80765592 6.24203869 16.99071754 +C 9.00783918 7.07257239 19.19936456 +H 7.77084827 6.1391595 17.78499211 +H 9.76834284 5.21333427 16.62239984 +H 10.81709016 6.47934061 17.32886187 +H 8.21968737 7.20066498 19.93068411 +H 9.99365997 7.43654692 19.47149448 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 143, +label = "C=C(C)[Pt] + N[Pt] <=> CC(=C)N + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.06854e-05,'m^2/(molecule*s)'), n=0.142672, Ea=(112.121,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02688, dn = +|- 0.00341681, dEa = +|- 0.021519 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *4 X u0 p0 c0 {6,S} +products: +1 *1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 X u0 p0 c0 +13 *4 X u0 p0 c0 + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00524722 1.57542017 12.30875037 +Ru 2.73338224 1.56737766 12.32045154 +Ru 5.46015243 1.58031861 12.31172109 +Ru 1.37027533 3.93894047 12.30297742 +Ru 4.09400124 3.93312548 12.28503147 +Ru 6.82302389 3.95767796 12.30569472 +Ru 2.73869534 6.29571777 12.30314557 +Ru 5.46155381 6.29930124 12.28349529 +Ru 8.18302538 6.30403863 12.29627455 +Ru -0.03485883 -0.00402882 14.37739746 +Ru 2.7154298 0.01616523 14.44810581 +Ru 5.4915204 -0.01805616 14.37695963 +Ru 1.37704562 2.36930809 14.37479843 +Ru 4.10229155 2.37760416 14.38119945 +Ru 6.82066487 2.33448796 14.38541709 +Ru 2.74280739 4.72923766 14.38073808 +Ru 5.46339281 4.72303859 14.52691416 +Ru 8.20871083 4.6990702 14.43898883 +C 5.26112619 4.82557051 17.64485236 +C 7.50226884 4.27973264 16.45363846 +C 6.11280617 4.7842842 16.40447722 +H 4.92248944 3.79886596 17.83901074 +H 4.36898334 5.44158187 17.52292141 +H 5.82985437 5.15696481 18.52121949 +H 8.17557213 4.77248033 17.1678057 +H 7.49358909 3.20621021 16.71728135 +N 2.6471997 -0.04072769 16.48647824 +H 1.90536527 0.45329043 16.97563753 +H 3.50824423 0.01642845 17.0256901 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 144, +label = "CC[Pt] + N=[Pt] <=> CC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.90058e-10,'m^2/(molecule*s)'), n=1.68765, Ea=(145.097,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05091, dn = +|- 0.00639726, dEa = +|- 0.0402898 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00092501 1.57564697 12.28951525 +Ru 2.73049517 1.57183263 12.32347994 +Ru 5.46317317 1.56978145 12.30221877 +Ru 1.35189436 3.93915812 12.30723662 +Ru 4.11139936 3.94812657 12.30442684 +Ru 6.82324025 3.93860661 12.30787963 +Ru 2.7299971 6.31749815 12.30290232 +Ru 5.46669518 6.31604997 12.25754043 +Ru 8.17551605 6.31221405 12.28805026 +Ru -0.02232578 0.03795674 14.43663635 +Ru 2.69810083 -0.01406114 14.36977163 +Ru 5.46580698 -0.04744951 14.47301597 +Ru 1.38171198 2.40547841 14.39167483 +Ru 4.03464024 2.39470513 14.41151689 +Ru 6.82314632 2.42737376 14.59878564 +Ru 2.70021367 4.70181183 14.37206076 +Ru 5.45330963 4.68933991 14.42606351 +Ru 8.23751617 4.76937568 14.38337259 +C 5.83955536 4.02781343 17.42130756 +C 5.50360516 3.39939225 16.06315653 +H 5.01743688 4.67849888 17.73696733 +H 6.74565363 4.63272318 17.36576635 +H 5.97756404 3.26644696 18.1999658 +H 4.61380383 2.70904675 16.29439041 +H 6.50279848 2.02224464 16.21111007 +N 6.81952373 0.64805146 15.86823022 +H 6.95083148 0.42780302 16.85549195 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 145, +label = "[Pt]C=CC#[Pt] + ON=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.41292e-11,'m^2/(molecule*s)'), n=1.30505, Ea=(83.8061,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05085, dn = +|- 0.00639001, dEa = +|- 0.0402441 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,D} {7,S} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 *4 C u0 p0 c0 {5,S} {11,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 X u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +6 C u0 p0 c0 {4,D} {9,S} {11,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00211655 1.58029476 12.29096438 +Ru 2.74383633 1.55875156 12.31525234 +Ru 5.45635709 1.58045454 12.31395794 +Ru 1.36978138 3.94519747 12.29278883 +Ru 4.09362016 3.94722711 12.28792145 +Ru 6.81779428 3.94337948 12.29049465 +Ru 2.71748298 6.31243259 12.30989226 +Ru 5.47524888 6.30492562 12.31690813 +Ru 8.19784532 6.31105014 12.30137325 +Ru 0.00690098 -0.00890502 14.38829503 +Ru 2.65578107 0.04311772 14.4560949 +Ru 5.52081687 0.01788126 14.52292369 +Ru 1.39059918 2.34980422 14.37876463 +Ru 4.02986959 2.42893938 14.47375836 +Ru 6.86855516 2.31134807 14.49717241 +Ru 2.74388917 4.70530223 14.36252939 +Ru 5.38660239 4.74120713 14.45461199 +Ru 8.1787121 4.63489462 14.46006366 +C 5.56171276 3.35282828 16.45394607 +C 5.32447241 1.9728966 16.01667707 +C 6.72516635 3.96718796 15.87693877 +H 5.07106292 3.75809409 17.3415598 +H 5.12903252 1.24830248 16.8087426 +O 7.9070574 6.02749263 16.91723256 +N 8.14150066 6.26858357 15.61828924 +H 7.33250083 4.95957908 16.71071761 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 146, +label = "CCO[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000160811,'m^2/(molecule*s)'), n=-0.491956, Ea=(120.948,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01055, dn = +|- 0.00135239, dEa = +|- 0.0085173 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00849127 1.57382266 12.33314978 +Ru 2.72098408 1.58358384 12.31788378 +Ru 5.46384426 1.57572248 12.30712066 +Ru 1.36374833 3.94612808 12.29798289 +Ru 4.08513316 3.93146502 12.26707668 +Ru 6.82184015 3.93193984 12.30484034 +Ru 2.73868473 6.31128688 12.29560204 +Ru 5.46363165 6.31082281 12.28251533 +Ru 8.19565115 6.30347764 12.31931923 +Ru 0.01578511 -0.00996719 14.47824261 +Ru 2.8000668 0.04302535 14.47314564 +Ru 5.48778586 0.01117766 14.3836646 +Ru 1.39148293 2.41596281 14.37618704 +Ru 4.08455273 2.37307969 14.37171662 +Ru 6.81332456 2.35470185 14.48359628 +Ru 2.72633072 4.72513083 14.36372984 +Ru 5.44078614 4.73395268 14.37802019 +Ru 8.19127976 4.76427245 14.42404319 +O 6.98612231 2.84025017 16.5749066 +C 6.37226353 2.16008788 17.68804325 +C 5.37238721 3.04835195 18.42121334 +H 5.88225437 1.25174446 17.32053377 +H 7.17249938 1.85607983 18.37551582 +H 5.86151644 3.94344298 18.81479541 +H 4.5597531 3.35702793 17.75783316 +H 4.94091338 2.49874188 19.26210567 +C 4.63118379 6.90360987 16.62101908 +C 5.77980006 6.27210527 16.05153695 +C 6.74098033 5.30196727 15.96009715 +H 3.94725113 6.27327199 17.19005885 +H 4.78428713 7.8899316 17.04945856 +H 6.95392631 4.14175409 16.5526467 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 147, +label = "C=CC[Pt] + N[Pt] <=> C=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.00110966,'m^2/(molecule*s)'), n=-1.16882, Ea=(119.907,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0347, dn = +|- 0.00439536, dEa = +|- 0.0276819 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {5,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00467723 1.56262502 12.30295909 +Ru 2.73223402 1.56568308 12.3138613 +Ru 5.45601397 1.56630143 12.28318142 +Ru 1.36010186 3.94552024 12.32321706 +Ru 4.08942265 3.94240138 12.28633624 +Ru 6.81663337 3.95264053 12.29718417 +Ru 2.73449867 6.30104682 12.29616758 +Ru 5.460796 6.30645384 12.31249033 +Ru 8.18690942 6.30570634 12.30086982 +Ru -0.03244151 0.04091785 14.48475661 +Ru 2.7397549 0.00877974 14.37622477 +Ru 5.42339406 -0.02260151 14.36348516 +Ru 1.40550031 2.35937193 14.3531332 +Ru 4.08532216 2.36536366 14.40549731 +Ru 6.86187558 2.39138748 14.35482039 +Ru 2.70508604 4.73452122 14.37239035 +Ru 5.42388701 4.72209554 14.47579907 +Ru 8.17556464 4.68928752 14.43626182 +C 6.13067215 4.18806654 16.57348925 +C 7.26706295 3.34259181 16.26287857 +C 4.7647371 3.77091597 16.41821703 +H 6.31078847 5.10683207 17.13052048 +H 8.19220793 3.62664795 16.78026599 +H 7.38031329 2.01297201 16.45672099 +H 4.00223896 4.33311925 16.95208531 +H 4.60394126 2.67444674 16.49008978 +N 7.88278715 0.62500945 16.56752153 +H 7.23834087 0.04493427 17.10247108 +H 8.78409695 0.60372383 17.05508358 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 148, +label = "OCC[Pt] + C=C(O)[Pt] <=> C=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.19907e-07,'m^2/(molecule*s)'), n=-1.04179, Ea=(128.484,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0047, dn = +|- 0.000604191, dEa = +|- 0.00380518 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {15,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 *2 C u0 p0 c0 {9,S} {13,S} {14,S} {16,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00716548 1.57585528 12.2967325 +Ru 2.74244736 1.57642291 12.30172107 +Ru 5.46493018 1.58109209 12.28260173 +Ru 1.36482107 3.94062095 12.30809315 +Ru 4.10700801 3.94533821 12.31409428 +Ru 6.81131653 3.95491174 12.32228599 +Ru 2.74579211 6.29095577 12.31076811 +Ru 5.46240218 6.29276859 12.29684889 +Ru 8.18877323 6.29391816 12.30074876 +Ru 0.00504256 0.02943716 14.41553628 +Ru 2.78585974 0.02103947 14.3829445 +Ru 5.45897252 0.00596125 14.36543206 +Ru 1.35581981 2.36798083 14.35139409 +Ru 4.10165588 2.33153483 14.35963983 +Ru 6.83751018 2.36146858 14.3750934 +Ru 2.70694201 4.70227099 14.41215347 +Ru 5.46994729 4.71812702 14.69930468 +Ru 8.21709469 4.70446668 14.37643583 +O 2.68622244 4.40230683 16.7864944 +C 3.81416701 4.09779701 17.67855006 +C 5.16292871 4.13830082 16.98661635 +H 3.64405097 3.10155196 18.10140203 +H 3.77467655 4.83176969 18.48658714 +H 5.94688243 4.35250344 17.7128236 +H 5.4090651 3.15539752 16.56194915 +H 2.00875904 3.71062691 16.86738781 +O 2.54806052 -0.57635854 16.80104707 +C 0.25017472 -0.17487481 16.58472396 +C 1.33775557 -1.07058591 16.26350417 +H -0.69371667 -0.58872102 16.90484218 +H 0.54321244 0.7170492 17.13705372 +H 3.28665466 -1.1589566 16.50241827 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 149, +label = "[Pt]C=CC#[Pt] + CN=[Pt] <=> [Pt]C=CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.15263e-08,'m^2/(molecule*s)'), n=0.531678, Ea=(149.005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01366, dn = +|- 0.00174798, dEa = +|- 0.0110087 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00432848 1.57012884 12.26749805 +Ru 2.73100805 1.57315368 12.320608 +Ru 5.46345394 1.58560164 12.31038298 +Ru 1.37436655 3.93506351 12.27029204 +Ru 4.09675445 3.94214671 12.31652751 +Ru 6.82245967 3.94086423 12.31907749 +Ru 2.73738888 6.30060142 12.27528602 +Ru 5.45378041 6.29699086 12.2984715 +Ru 8.17954089 6.30527109 12.29418368 +Ru -0.05938888 0.03766319 14.36875755 +Ru 2.67651353 0.08106028 14.47526186 +Ru 5.46318813 0.02471433 14.45923763 +Ru 1.28391367 2.40224129 14.36571088 +Ru 4.01962387 2.35092971 14.4531055 +Ru 6.81181512 2.38461642 14.49061844 +Ru 2.67105934 4.77143496 14.37227232 +Ru 5.42529537 4.75329072 14.50038766 +Ru 8.21320726 4.74146328 14.46296965 +C 6.0892725 4.42132155 16.64816796 +C 5.83502788 3.11979854 16.13381323 +C 7.11828274 5.16388924 16.01389764 +H 5.57120735 4.7966611 17.53305905 +H 5.18062405 2.51980706 16.76535353 +N 4.10622256 0.65264229 15.81466017 +C 3.89906105 0.285469 17.12441208 +H 4.78198575 0.18996517 17.76376812 +H 3.02263037 0.71122881 17.6191668 +H 3.49374651 -0.97596022 16.8429724 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 150, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> [Pt]C=CC=[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.27291e-10,'m^2/(molecule*s)'), n=1.74761, Ea=(150.996,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03855, dn = +|- 0.0048739, dEa = +|- 0.0306957 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,D} {13,S} {14,S} +12 C u0 p0 c0 {11,D} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {17,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 X u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {16,D} +12 C u0 p0 c0 {10,D} {15,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *6 X u0 p0 c0 {11,D} +17 X u0 p0 c0 {12,S} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00949428 1.58357241 12.28085698 +Ru 2.72201422 1.5677012 12.27056109 +Ru 5.46252139 1.58538693 12.29583114 +Ru 1.35970865 3.93466097 12.29842684 +Ru 4.10607128 3.93679522 12.29264522 +Ru 6.83705981 3.93228436 12.30288363 +Ru 2.72884445 6.30983135 12.29875404 +Ru 5.45832032 6.30027925 12.31388372 +Ru 8.19077684 6.30375998 12.31319944 +Ru -0.00491303 -0.01173486 14.42424551 +Ru 2.75588229 -0.01202598 14.36981154 +Ru 5.45285241 -0.04970739 14.37874316 +Ru 1.4068064 2.33056824 14.42897684 +Ru 4.09226195 2.37083554 14.44111672 +Ru 6.83150613 2.31478955 14.61389586 +Ru 2.71111125 4.70956106 14.37086587 +Ru 5.45755935 4.72570054 14.44585492 +Ru 8.20878966 4.75888628 14.47504762 +C 5.56859562 3.77993553 16.43831005 +C 5.26424254 2.38624329 16.12564763 +C 6.93905507 3.96583837 15.92042886 +H 5.17820648 4.32154975 17.3046676 +H 5.08805962 1.66134022 16.92560347 +C 8.40489615 2.21962996 17.28873289 +C 9.6210484 2.80659248 17.94902097 +C 8.41559091 1.62529079 15.9726082 +H 7.64743278 1.83426022 17.97674684 +H 7.7049085 3.6800889 16.79725884 +H 9.35625416 3.29210902 18.89175196 +H 10.13116671 3.52366455 17.29714254 +H 10.35165803 2.01383949 18.1714406 +H 8.24059331 0.4621208 16.20746642 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 151, +label = "CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.46939e-11,'m^2/(molecule*s)'), n=1.73102, Ea=(189.471,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02581, dn = +|- 0.00328366, dEa = +|- 0.0206804 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 *4 N u0 p1 c0 {8,S} {12,D} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00709299 1.5737442 12.30984577 +Ru 2.72966323 1.57422952 12.30091841 +Ru 5.46624835 1.57297899 12.31144613 +Ru 1.3524844 3.9547492 12.31264413 +Ru 4.10693003 3.95424238 12.31272983 +Ru 6.82419707 3.9626217 12.29931131 +Ru 2.73020046 6.31016228 12.29227983 +Ru 5.46711633 6.30874412 12.28736363 +Ru 8.18384651 6.30874086 12.28961809 +Ru -0.01186461 0.00778997 14.5242932 +Ru 2.7310691 0.06376716 14.37302181 +Ru 5.47901846 0.00128844 14.53607919 +Ru 1.41247835 2.35913581 14.37594983 +Ru 4.04707328 2.35808435 14.37670813 +Ru 6.82415987 2.38807808 14.42091422 +Ru 2.72926998 4.67397513 14.38997696 +Ru 5.37559685 4.80906834 14.46824173 +Ru 8.27450617 4.80797276 14.47173895 +C 6.81137625 3.04990462 16.69043102 +C 6.82506829 4.0444483 15.62852753 +H 7.71709633 2.99117308 17.29834121 +H 5.889033 2.99340324 17.27328509 +H 6.82082283 1.67983157 16.24399119 +N 6.84056717 0.23946942 16.03599258 +C 6.89116206 -0.3241655 17.39046212 +H 7.77020391 0.05980378 17.92189635 +H 5.98857529 -0.04980821 17.94849078 +H 6.96044937 -1.41549036 17.36086331 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 152, +label = "CC=C[Pt] + NC[Pt] <=> NC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.29532e-09,'m^2/(molecule*s)'), n=1.52945, Ea=(72.072,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04122, dn = +|- 0.00520389, dEa = +|- 0.032774 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00293094 1.57189323 12.29968052 +Ru 2.72796504 1.57310351 12.30011721 +Ru 5.47960131 1.57729562 12.30132659 +Ru 1.36565042 3.94191352 12.32479812 +Ru 4.11052925 3.94872486 12.30192455 +Ru 6.82733572 3.93435063 12.25908559 +Ru 2.73285287 6.3033651 12.28088807 +Ru 5.45964361 6.29959038 12.29970365 +Ru 8.1917602 6.30488388 12.31439235 +Ru -0.00927747 -0.01668551 14.50792813 +Ru 2.75998857 0.04355 14.36320934 +Ru 5.44357924 -0.01535591 14.37331392 +Ru 1.4114884 2.35795188 14.36718564 +Ru 4.06006231 2.33747755 14.36884494 +Ru 6.82629186 2.3275466 14.49471431 +Ru 2.72108152 4.7038304 14.37172924 +Ru 5.44152977 4.73142821 14.50009328 +Ru 8.22620169 4.7361148 14.41981199 +C 5.46629466 2.36437887 17.48098471 +C 6.68619967 2.74109655 16.67734085 +C 6.77424578 3.93395644 15.87606156 +H 5.40998836 1.28501143 17.63639729 +H 5.50780129 2.84037985 18.47245209 +H 4.53734126 2.68345008 16.99809 +H 7.62051398 2.47515302 17.17145626 +H 7.66791702 4.61451306 16.21961855 +N 3.34263876 6.4183911 17.36452869 +C 4.18510153 6.97208428 16.48857406 +H 5.03500729 7.4203924 17.01446243 +H 5.43127459 4.75822451 16.15162614 +H 3.53267464 6.39153869 18.35823373 +H 2.51305423 5.93392692 17.0370686 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 153, +label = "CN=[Pt] + NC#[Pt] <=> CN[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45787e-08,'m^2/(molecule*s)'), n=0.386454, Ea=(132.481,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05159, dn = +|- 0.00648047, dEa = +|- 0.0408138 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 N u0 p1 c0 {7,S} {11,D} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01742584 1.57184513 12.29042998 +Ru 2.72580461 1.58375438 12.3022051 +Ru 5.44243046 1.57867516 12.29338767 +Ru 1.37180212 3.9477931 12.30512738 +Ru 4.09451765 3.95257124 12.28477174 +Ru 6.81994014 3.95310258 12.31574506 +Ru 2.74216515 6.307098 12.30394744 +Ru 5.45247678 6.297841 12.31791153 +Ru 8.19467763 6.2960011 12.30240372 +Ru -0.01530582 -0.03089295 14.50188575 +Ru 2.76606403 0.0433552 14.35892427 +Ru 5.42798789 -0.00793697 14.36922649 +Ru 1.41148854 2.4170818 14.45892703 +Ru 4.06099164 2.37632274 14.37995321 +Ru 6.75038798 2.34198715 14.36030272 +Ru 2.74962446 4.75524551 14.39800448 +Ru 5.51219824 4.75263816 14.53157764 +Ru 8.16944839 4.80566734 14.47519442 +N 6.8983489 4.73100602 16.0888072 +C 6.8542846 5.60712307 17.27102186 +H 7.79243605 5.51760024 17.83204336 +H 6.69996754 6.66682589 17.03510589 +H 6.02817715 5.2921733 17.92166572 +N 7.32065513 2.21656863 16.53966481 +C 8.20354532 1.6317015 15.67601737 +H 6.72069695 1.61756002 17.10307164 +H 7.16539052 3.41104966 16.52693 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 154, +label = "CC=C[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.48291e-07,'m^2/(molecule*s)'), n=0.236936, Ea=(125.012,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01353, dn = +|- 0.00173128, dEa = +|- 0.0109035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01703545 1.57931415 12.3134856 +Ru 2.72778984 1.57135592 12.30325638 +Ru 5.46893284 1.59482858 12.29888659 +Ru 1.36194145 3.94496268 12.30448139 +Ru 4.10332444 3.9466926 12.31608607 +Ru 6.82837928 3.9296376 12.27278763 +Ru 2.73245481 6.32083166 12.28751993 +Ru 5.46099335 6.29476611 12.27334245 +Ru 8.18933768 6.30609047 12.29589274 +Ru -0.00428416 0.02036199 14.45860294 +Ru 2.69950149 0.05499452 14.35330658 +Ru 5.41322756 0.01377307 14.47532256 +Ru 1.42181808 2.37414208 14.37404261 +Ru 4.03004721 2.38190748 14.38022462 +Ru 6.86545943 2.40412153 14.77751409 +Ru 2.71160519 4.70381179 14.37519198 +Ru 5.41481171 4.77710253 14.45496864 +Ru 8.20542049 4.76913485 14.397394 +C 4.7166699 3.87224919 17.50076069 +C 5.70175466 4.67468395 16.68797467 +C 6.77157678 4.12656401 15.91168461 +H 5.11215031 3.73017471 18.516813 +H 3.76318336 4.399152 17.59239084 +H 4.53193935 2.88214555 17.07693644 +H 5.90268588 5.65886575 17.11683287 +H 7.7939451 4.63020044 16.2107834 +C 5.42719641 -0.25897741 17.81906574 +C 5.87587549 0.05546252 16.60285127 +C 6.89333389 0.59456232 15.85175967 +H 4.45894039 -0.71785258 17.97843199 +H 6.02792287 -0.05036296 18.70133327 +H 7.39942014 2.12051107 16.27932918 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 155, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.41274e-08,'m^2/(molecule*s)'), n=0.545272, Ea=(134.893,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01295, dn = +|- 0.00165826, dEa = +|- 0.0104437 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00254148 1.57130444 12.29503635 +Ru 2.73269855 1.57495188 12.29503815 +Ru 5.46044631 1.56756667 12.31496263 +Ru 1.36848771 3.94341787 12.29724424 +Ru 4.07928587 3.93508076 12.28502771 +Ru 6.80867458 3.94089073 12.33272885 +Ru 2.7286249 6.30878537 12.310384 +Ru 5.45478666 6.29905015 12.30943773 +Ru 8.188872 6.30305299 12.26460596 +Ru 0.01083683 0.03051335 14.38233499 +Ru 2.68857564 0.03624727 14.4335793 +Ru 5.48737451 0.00569701 14.49069551 +Ru 1.33335746 2.33470052 14.37400707 +Ru 4.07768769 2.33042292 14.44201883 +Ru 6.86813426 2.33126697 14.39159418 +Ru 2.72204989 4.73012118 14.45630982 +Ru 5.51134244 4.70076228 14.54739126 +Ru 8.22362031 4.67822626 14.4299759 +C 4.56750432 4.05077412 17.10360893 +C 5.96441788 4.26350873 16.5314576 +C 3.98082851 3.86569894 15.71888469 +H 4.4493204 3.19432672 17.7795375 +H 4.16881469 4.94832732 17.58911199 +H 6.69769374 3.49617246 16.81872715 +N 8.11050299 6.27454767 15.71393863 +C 7.83148263 6.09048827 17.06434172 +H 8.57587007 5.51534164 17.62235922 +H 7.46893204 6.97614105 17.59442123 +H 6.77372237 5.31608516 17.00923471 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 156, +label = "NC#[Pt] + O=[Pt] <=> O[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.16001e-08,'m^2/(molecule*s)'), n=0.366425, Ea=(87.2534,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05096, dn = +|- 0.00640349, dEa = +|- 0.040329 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 *4 O u0 p2 c0 {7,D} +7 *6 X u0 p0 c0 {6,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 O u0 p2 c0 {6,S} {7,S} +6 *3 H u0 p0 c0 {5,S} +7 *6 X u0 p0 c0 {5,S} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00865155 1.57830438 12.27283949 +Ru 2.7323921 1.57512547 12.33591047 +Ru 5.46929952 1.57932518 12.30917288 +Ru 1.37081113 3.94042631 12.29995822 +Ru 4.10043862 3.94252464 12.29552609 +Ru 6.823095 3.93699568 12.31833149 +Ru 2.73547757 6.29642384 12.31041677 +Ru 5.44846776 6.29380056 12.29818616 +Ru 8.18456578 6.30452464 12.31676987 +Ru -0.04830962 0.02731334 14.46578942 +Ru 2.79067643 0.02676588 14.4471072 +Ru 5.45034271 -0.01810362 14.38364306 +Ru 1.40774927 2.41536194 14.41909068 +Ru 4.1215031 2.39267561 14.39040153 +Ru 6.83689718 2.36478512 14.43018429 +Ru 2.69235655 4.70688234 14.37657011 +Ru 5.46667815 4.65946211 14.48766097 +Ru 8.22436295 4.75525892 14.37438019 +N 5.93670852 7.01207155 16.62987979 +C 5.41425566 6.22306391 15.68083883 +H 6.49395527 6.60262734 17.37632557 +H 5.09843253 8.06149445 16.57300856 +O 0.23831932 1.59029913 15.91785519 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 157, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> CC(C)[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.49142e-07,'m^2/(molecule*s)'), n=0.599975, Ea=(113.352,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03328, dn = +|- 0.00421739, dEa = +|- 0.026561 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {11,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {18,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 *6 X u0 p0 c0 {8,S} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00487661 1.56538969 12.29211161 +Ru 2.71753848 1.58498337 12.29920056 +Ru 5.48350219 1.5672287 12.30493417 +Ru 1.37169545 3.93477346 12.31887161 +Ru 4.08260074 3.94494816 12.26374836 +Ru 6.82033187 3.91740607 12.30305502 +Ru 2.73580456 6.3181202 12.28989867 +Ru 5.43832087 6.32321214 12.30203964 +Ru 8.19514489 6.30160558 12.3161977 +Ru 0.05451995 0.01562599 14.63647702 +Ru 2.77579718 0.03771309 14.3721697 +Ru 5.4909909 0.00436783 14.38707702 +Ru 1.33216634 2.36350139 14.37961029 +Ru 4.09087343 2.27488903 14.41718368 +Ru 6.80154725 2.40682703 14.52837566 +Ru 2.68373325 4.75642991 14.4594892 +Ru 5.53233356 4.77917282 14.36815181 +Ru 8.21172234 4.74113029 14.40444933 +C 5.07362167 4.17300103 16.60640764 +C 6.43964287 3.74587167 16.09592358 +C 4.04679622 3.85041173 15.58738418 +H 4.86204987 3.97620234 17.66943617 +H 4.91036142 5.46257361 16.66769409 +H 7.2485964 3.99069314 16.79676062 +C 1.75855281 0.29261089 17.28160455 +C -0.70523997 -0.05902737 17.61138871 +C 0.45333119 -0.14290422 16.63148426 +H 1.78087404 1.38338488 17.3981808 +H 2.65690606 0.01408393 16.70476007 +H 1.88188876 -0.14875753 18.28129872 +H -0.44728232 -0.52886119 18.57170598 +H -1.61811379 -0.51798215 17.22975957 +H -0.9252593 0.996371 17.81774909 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 158, +label = "OC[Pt] + C=C[Pt] <=> C=C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.03515e-06,'m^2/(molecule*s)'), n=0.32768, Ea=(71.0846,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04054, dn = +|- 0.00511975, dEa = +|- 0.0322441 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00462685 1.56302035 12.32752625 +Ru 2.72650883 1.56668112 12.31588752 +Ru 5.45975479 1.57649889 12.28259992 +Ru 1.36877009 3.94233742 12.29884199 +Ru 4.10936327 3.95829663 12.31296751 +Ru 6.8111435 3.95193911 12.32206995 +Ru 2.74259992 6.30308386 12.29795428 +Ru 5.46562196 6.29945767 12.27357532 +Ru 8.1826415 6.29304524 12.29934422 +Ru -0.04557365 0.01557886 14.46166527 +Ru 2.79244605 0.04010028 14.46584984 +Ru 5.42894508 -0.00914155 14.37833146 +Ru 1.37425634 2.41218852 14.36329632 +Ru 4.05042851 2.33679269 14.3622208 +Ru 6.82646069 2.36664527 14.39615858 +Ru 2.68322246 4.72218637 14.37856235 +Ru 5.44632653 4.66212601 14.66107976 +Ru 8.24807788 4.72401734 14.37100966 +O 6.56713972 2.67595086 16.67652356 +C 5.50442364 3.67110365 16.75116084 +H 5.65481196 4.22938902 17.68521607 +H 4.52201873 3.1969736 16.80310545 +H 6.1974718 1.81134695 16.9316029 +C 4.5726028 7.03032667 16.65428185 +C 5.5268343 6.46888753 15.7611833 +H 4.77166056 8.00012055 17.10294547 +H 3.92333335 6.3801653 17.23924398 +H 5.75679205 5.08962405 16.24211965 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 159, +label = "[Pt]=CCC#[Pt] + NN=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26803e-08,'m^2/(molecule*s)'), n=0.608138, Ea=(111.321,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01184, dn = +|- 0.00151683, dEa = +|- 0.00955297 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00088955 1.55817669 12.28613593 +Ru 2.71430242 1.58859408 12.31665071 +Ru 5.47203086 1.583905 12.3172216 +Ru 1.3636741 3.93401088 12.32983362 +Ru 4.08713772 3.9478369 12.26988641 +Ru 6.81387494 3.92979816 12.30865671 +Ru 2.74105981 6.30463855 12.30542711 +Ru 5.43976382 6.29868312 12.30453601 +Ru 8.18946156 6.30704512 12.29012391 +Ru -0.01322249 -0.00678669 14.4682944 +Ru 2.77023388 -0.01248118 14.37022541 +Ru 5.42150157 -0.02428579 14.37834205 +Ru 1.38165409 2.37055732 14.46571976 +Ru 4.06887975 2.26999157 14.43061342 +Ru 6.77459744 2.43611162 14.53445642 +Ru 2.71083442 4.75613003 14.50184257 +Ru 5.52204786 4.72366946 14.4743442 +Ru 8.23083087 4.78972991 14.37052849 +C 4.84390414 3.6577266 16.9331305 +C 6.28552225 3.65133972 16.34762774 +C 4.05783095 3.86583125 15.66114762 +H 4.5854358 2.720794 17.44609359 +H 4.69461832 4.48337595 17.64148972 +H 6.9072027 4.49048832 16.69973018 +N 8.11085861 1.85010194 17.01949479 +N 8.16290481 1.55051309 15.72055537 +H 8.19095456 1.02079677 17.6159606 +H 7.09328515 2.7259318 16.94002635 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 160, +label = "CC(O)=[Pt] + vacantX <=> C[Pt] + OC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72559e-06,'m^2/(molecule*s)'), n=0.316931, Ea=(92.5755,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05027, dn = +|- 0.00631963, dEa = +|- 0.0398008 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {9,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {4,D} +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *4 X u0 p0 c0 {5,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00869721 1.57908746 12.31761195 +Ru 2.72496192 1.57641314 12.3076139 +Ru 5.46649074 1.58453841 12.31514277 +Ru 1.35471366 3.93501968 12.31087049 +Ru 4.09935728 3.93751748 12.29332049 +Ru 6.81553234 3.94361334 12.2916904 +Ru 2.73332743 6.30536489 12.28638119 +Ru 5.45093305 6.30020915 12.29861498 +Ru 8.18351328 6.29880267 12.31909023 +Ru 0.01459481 -0.03658989 14.38616802 +Ru 2.72956711 0.02694254 14.37777934 +Ru 5.44331497 -0.01960747 14.36838754 +Ru 1.38986274 2.34817068 14.38310324 +Ru 4.0411601 2.33857879 14.37497265 +Ru 6.84076483 2.34069734 14.5411356 +Ru 2.7397418 4.7292576 14.38804941 +Ru 5.41286177 4.73619622 14.49118011 +Ru 8.2440363 4.74688468 14.42255658 +O 7.26289811 4.57165172 16.88249341 +C 6.45815224 2.26476423 16.86750554 +C 6.65412385 3.87330716 15.83967807 +H 5.58017303 2.66008903 17.37260635 +H 6.2536619 1.22219087 16.60870093 +H 7.35440362 2.33435779 17.47512964 +H 6.99194064 5.50662381 16.79409751 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 161, +label = "CC[Pt] + CN=[Pt] <=> CC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.39458e-11,'m^2/(molecule*s)'), n=1.73289, Ea=(126.986,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04381, dn = +|- 0.00552378, dEa = +|- 0.0347886 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 *1 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00994248 1.57480063 12.28086259 +Ru 2.73054774 1.57323469 12.33492731 +Ru 5.46322764 1.5727967 12.29897647 +Ru 1.35168508 3.93345592 12.30664159 +Ru 4.11559628 3.94665578 12.29923461 +Ru 6.82637245 3.93006996 12.31136317 +Ru 2.73684766 6.32190346 12.29807009 +Ru 5.47672367 6.31177253 12.25013499 +Ru 8.18416945 6.3133497 12.29715583 +Ru -0.00680958 0.00293945 14.4161664 +Ru 2.70711338 -0.02344245 14.37408468 +Ru 5.50745319 -0.02226907 14.45437725 +Ru 1.37229568 2.40112472 14.40658056 +Ru 4.04625552 2.39705468 14.42521848 +Ru 6.79521444 2.41320001 14.66494027 +Ru 2.69669316 4.70394295 14.36690613 +Ru 5.46489213 4.69060681 14.42261887 +Ru 8.23820333 4.77021141 14.38595505 +C 5.88342018 3.92326358 17.38828478 +C 5.50114833 3.39671584 16.00909775 +H 5.05255329 4.49693606 17.81729511 +H 6.75542204 4.57663709 17.33268113 +H 6.11036313 3.1064177 18.08436934 +H 4.59218136 2.70127616 16.24535616 +H 7.62599721 1.78240166 16.00872294 +N 6.92769502 0.61256862 15.91058182 +C 6.82899084 0.26928216 17.34281547 +H 7.73019002 0.57726406 17.88379598 +H 5.95461161 0.74504372 17.79619798 +H 6.71740442 -0.8134986 17.42478494 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 162, +label = "O=C(O)O[Pt] + C=C[Pt] <=> C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.29049e-08,'m^2/(molecule*s)'), n=-0.151249, Ea=(123.649,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07735, dn = +|- 0.00959902, dEa = +|- 0.0604544 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,D} {9,S} {12,S} +8 C u0 p0 c0 {7,D} {10,S} {11,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 *4 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00691923 1.57575965 12.31078678 +Ru 2.72547552 1.56489402 12.30685475 +Ru 5.45752642 1.5701417 12.29710697 +Ru 1.36214382 3.93708334 12.30895547 +Ru 4.0982507 3.93833854 12.31109947 +Ru 6.82397157 3.93884112 12.27813596 +Ru 2.72350924 6.30092832 12.31469005 +Ru 5.46121149 6.29795318 12.31219558 +Ru 8.18560625 6.2970894 12.27670885 +Ru 0.00732106 -0.01075267 14.45968103 +Ru 2.74380412 -0.02929166 14.36841308 +Ru 5.47221968 -0.04058686 14.43782512 +Ru 1.38056561 2.3762354 14.38215983 +Ru 4.06307638 2.36433341 14.41913715 +Ru 6.85660022 2.35556102 14.4481006 +Ru 2.72142369 4.68303146 14.3955105 +Ru 5.49126208 4.71098392 14.36633874 +Ru 8.19331398 4.71508809 14.3749016 +O 4.87707242 2.46498115 18.71497649 +O 4.50059598 2.02570762 16.57783378 +O 3.30025806 3.66474796 17.57859076 +C 4.15574051 2.79080445 17.6024067 +H 4.56288501 3.04772006 19.42424282 +C 7.75146962 0.20778763 16.6626219 +C 6.73852678 0.82076817 15.87307947 +H 8.48245472 0.82962293 17.1772863 +H 7.56508986 -0.75813963 17.12875787 +H 5.63869457 1.4093426 16.3914381 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 163, +label = "[Pt]CCC#[Pt] + NN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=N", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.14458e-10,'m^2/(molecule*s)'), n=0.757016, Ea=(152.198,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03622, dn = +|- 0.00458383, dEa = +|- 0.0288688 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {5,D} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 *4 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {7,S} +14 *6 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {12,S} {14,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 X u0 p0 c0 {6,S} +14 *6 X u0 p0 c0 {7,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00376855 1.57979093 12.29637167 +Ru 2.72258602 1.58032612 12.32716965 +Ru 5.46759945 1.57537351 12.31132518 +Ru 1.36472396 3.93587255 12.30687962 +Ru 4.09520099 3.94881945 12.28337606 +Ru 6.82003341 3.91627466 12.3017606 +Ru 2.73968553 6.30664862 12.33492648 +Ru 5.46930984 6.3125564 12.26394849 +Ru 8.19206998 6.31711527 12.3053176 +Ru -0.05859462 0.05086178 14.46523739 +Ru 2.74727159 0.02294247 14.43394258 +Ru 5.42744086 -0.04480857 14.3827923 +Ru 1.29757082 2.4030604 14.37813076 +Ru 4.05161842 2.3271791 14.45383925 +Ru 6.78625791 2.39780984 14.50380336 +Ru 2.65168186 4.70254702 14.45997713 +Ru 5.48256993 4.72341706 14.42213887 +Ru 8.2214993 4.71640967 14.37012814 +C 4.65858647 2.84401174 16.69875864 +C 6.17059081 2.60877098 16.60157661 +C 4.15105512 3.96889817 15.79360539 +H 4.15519079 1.84941471 16.39878382 +H 4.25678163 2.94301382 17.72015795 +H 6.73447501 3.43345566 17.04498555 +H 6.44263504 1.67339474 17.10414325 +N 4.42787319 6.44339283 16.53358714 +N 5.48863661 6.30054922 15.6854059 +H 4.59742307 7.10977688 17.29262701 +H 3.93515078 5.18554929 16.45990083 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 164, +label = "CC(C)=[Pt] + vacantX <=> C[Pt] + CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000107021,'m^2/(molecule*s)'), n=-0.716199, Ea=(66.74,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06199, dn = +|- 0.00774858, dEa = +|- 0.0488003 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {4,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} +7 *2 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {7,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00330236 1.58100686 12.3107088 +Ru 2.73400865 1.57429361 12.31019993 +Ru 5.46220195 1.58559854 12.30139229 +Ru 1.36073231 3.94185029 12.31038189 +Ru 4.10323491 3.94383749 12.31790861 +Ru 6.83437962 3.93497511 12.29303652 +Ru 2.72884629 6.30583611 12.28732573 +Ru 5.46163974 6.29701779 12.31744231 +Ru 8.1827278 6.29832921 12.30066695 +Ru -0.01943189 0.02908423 14.376293 +Ru 2.73023272 0.03780336 14.38215896 +Ru 5.45835932 0.00065969 14.39066148 +Ru 1.40641159 2.34128139 14.37517379 +Ru 4.06351444 2.34690793 14.38284934 +Ru 6.81906675 2.3161798 14.47081575 +Ru 2.69695766 4.73316191 14.37714941 +Ru 5.48224898 4.71712439 14.48180545 +Ru 8.23078519 4.75904317 14.47306545 +C 7.61107673 3.46608077 17.15359328 +C 5.44157451 4.75249907 16.78167671 +C 6.9164648 3.89565511 15.85228201 +H 7.85587505 4.3302971 17.78216676 +H 8.54068036 2.93533713 16.94156369 +H 6.97151718 2.79546357 17.74065216 +H 6.054203 5.42908551 17.37025692 +H 5.10436245 3.88599066 17.34310822 +H 4.54677096 5.31555714 16.46864486 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 165, +label = "[Pt]=CCC#[Pt] + NC=[Pt] <=> NC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13858e-09,'m^2/(molecule*s)'), n=-0.0537227, Ea=(68.7496,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03179, dn = +|- 0.00403237, dEa = +|- 0.0253958 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 N u0 p1 c0 {9,S} {12,S} {13,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {14,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.007798 1.56446072 12.28057435 +Ru 2.71981746 1.58215563 12.29404626 +Ru 5.46848988 1.58641877 12.30137549 +Ru 1.37225591 3.94764134 12.31828201 +Ru 4.09313509 3.95131456 12.27201971 +Ru 6.81609554 3.92832152 12.31969138 +Ru 2.73602414 6.2983243 12.29341193 +Ru 5.45368399 6.30460947 12.29439911 +Ru 8.17955533 6.30068143 12.30974971 +Ru -0.01762486 0.07161953 14.47697674 +Ru 2.75937873 0.05257667 14.37269512 +Ru 5.438969 -0.00639299 14.36725264 +Ru 1.34433847 2.37509317 14.35649471 +Ru 4.07265524 2.26155053 14.42954229 +Ru 6.79497898 2.37911868 14.48592402 +Ru 2.67721664 4.75373402 14.48451961 +Ru 5.52155834 4.82185989 14.50418228 +Ru 8.23949447 4.75818215 14.40097004 +C 5.14363435 4.15446814 16.55759454 +C 6.43925598 3.52417322 16.11282986 +C 4.01274111 3.80926657 15.64181674 +H 4.95211459 4.31749823 17.62698872 +H 5.33480861 5.35121224 16.29794549 +H 7.27629521 3.82453616 16.76514669 +N -0.8070277 -0.03760211 17.39768275 +C -0.07917669 0.52270297 16.42181752 +H -0.76841782 0.29243828 18.3517142 +H -1.4999568 -0.75570728 17.17778538 +H 0.59032055 1.27458801 16.85254161 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 166, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.08707e-13,'m^2/(molecule*s)'), n=0.157115, Ea=(184.527,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01127, dn = +|- 0.00144439, dEa = +|- 0.00909674 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {13,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *2 C u0 p0 c0 {10,D} {11,S} {19,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00471933 1.57272639 12.32348132 +Ru 2.72720952 1.57814494 12.29449012 +Ru 5.45325728 1.58564099 12.3074391 +Ru 1.37540863 3.92483675 12.29978058 +Ru 4.08913833 3.91435855 12.30785723 +Ru 6.82236175 3.92673466 12.29494675 +Ru 2.73256084 6.29837482 12.31834991 +Ru 5.45737328 6.29921949 12.32547878 +Ru 8.18770865 6.30650352 12.28385044 +Ru 0.00468326 -0.00300085 14.38225676 +Ru 2.7005372 -0.01478195 14.3599537 +Ru 5.4838239 -0.02396374 14.36695637 +Ru 1.36097674 2.36953752 14.39513803 +Ru 4.08483326 2.31058594 14.6568799 +Ru 6.85335153 2.40729424 14.42420792 +Ru 2.70798078 4.72452478 14.38885974 +Ru 5.49770711 4.73038217 14.39577842 +Ru 8.22109458 4.73974891 14.35599516 +O 6.02474032 3.39093163 16.37031743 +C 3.87199468 3.97760756 17.35276043 +C 4.62443974 4.75323579 18.43792662 +C 4.73422691 3.18158205 16.36300199 +H 3.12547754 3.31190078 17.78447518 +H 3.29531947 4.70316117 16.75240617 +H 5.3183657 5.47626092 18.00444995 +H 3.90317902 5.29888351 19.05254121 +H 5.19058398 4.09117839 19.09492228 +O 3.67044619 1.44614164 19.05841599 +C 4.84253227 1.1766386 18.27119793 +C 4.47499911 1.17757833 16.7791436 +H 5.20507813 0.16101656 18.49205366 +H 5.65539488 1.87600919 18.49767703 +H 5.31209815 0.59262052 16.34155457 +H 3.5180596 0.65432685 16.69661296 +H 3.88300096 1.2808279 19.98617241 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 167, +label = "OCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.10432e-13,'m^2/(molecule*s)'), n=0.6724, Ea=(182.663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03433, dn = +|- 0.00434834, dEa = +|- 0.0273857 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {17,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {18,S} +12 C u0 p0 c0 {11,S} {14,S} {15,S} {16,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {10,S} +18 *5 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,S} {17,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {11,S} {12,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {13,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00041072 1.56610308 12.3112682 +Ru 2.74126572 1.56330202 12.30116427 +Ru 5.46022765 1.56356777 12.2866039 +Ru 1.36875715 3.94071733 12.30077582 +Ru 4.09871371 3.93587 12.30117566 +Ru 6.83000855 3.94753201 12.31025863 +Ru 2.72170972 6.30966224 12.3095604 +Ru 5.46485453 6.30617114 12.32452148 +Ru 8.1999071 6.30488287 12.30388574 +Ru 0.01409821 -0.0165895 14.42454594 +Ru 2.75827639 0.00041264 14.39396066 +Ru 5.49034999 -0.01283531 14.55238046 +Ru 1.38902177 2.36098704 14.37987217 +Ru 4.07970517 2.34841993 14.37519621 +Ru 6.85275101 2.40258102 14.36599664 +Ru 2.73721056 4.67144766 14.36670362 +Ru 5.47193698 4.72445018 14.37530224 +Ru 8.19834698 4.71309848 14.37764843 +O 5.10044626 4.79349715 17.97858822 +C 5.22504352 3.35791243 18.32993947 +C 6.15609621 2.60921155 17.43313589 +H 4.19498931 2.99330218 18.23695892 +H 5.53242812 3.2769518 19.38116591 +H 7.21800789 2.57240214 17.67470792 +H 5.91019547 2.74106934 16.36682213 +H 5.99945937 5.13585213 17.85026335 +O 7.60347442 -0.15545608 16.61681638 +C 5.5225605 -1.03391903 17.57601702 +C 6.14126473 -0.09125598 16.55602924 +H 4.44051579 -0.887861 17.58609558 +H 5.91539607 -0.83140117 18.58102862 +H 5.72046272 -2.08236796 17.32882044 +H 5.92855895 1.03360695 16.95487199 +H 7.92728226 -0.96865885 17.06244268 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 168, +label = "CCC#[Pt] + O=[Pt] <=> CO[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.85276e-09,'m^2/(molecule*s)'), n=1.84053, Ea=(374.434,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.13939, dn = +|- 0.016812, dEa = +|- 0.105882 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 O u0 p2 c0 {11,D} +11 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 O u0 p2 c0 {7,S} {11,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00787327 1.55997964 12.29665796 +Ru 2.72648805 1.58011241 12.26053651 +Ru 5.45950487 1.58081201 12.30466077 +Ru 1.37325625 3.93058865 12.30353034 +Ru 4.09909344 3.94122151 12.29817033 +Ru 6.81920912 3.92958738 12.31963226 +Ru 2.75458913 6.32484851 12.30065513 +Ru 5.4517897 6.32941647 12.28439498 +Ru 8.18480526 6.31828451 12.30553825 +Ru 0.00294213 -0.00249872 14.56283674 +Ru 2.77913366 0.01745473 14.36657595 +Ru 5.43057953 -0.03449876 14.37945635 +Ru 1.40386043 2.41230537 14.37917508 +Ru 4.11389894 2.3930131 14.49007795 +Ru 6.82248837 2.40882812 14.46285217 +Ru 2.68104507 4.73060327 14.36866715 +Ru 5.51971472 4.69822977 14.42666629 +Ru 8.22543755 4.74953641 14.36704957 +C 5.48330605 3.263949 17.23746232 +C 4.59753496 5.47415437 17.43796712 +C 5.37784644 3.16626332 15.85247464 +H 4.78599712 2.72409853 17.87676521 +H 6.42698395 3.5478624 17.69756124 +H 4.46481271 5.72079955 18.48595947 +H 3.79502489 4.98305784 16.92467009 +H 5.5489026 5.67226437 16.98791975 +O -0.0542588 0.0745267 16.37831915 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 169, +label = "C=CC[Pt] + C=C=C[Pt] <=> C=CC=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3518e-05,'m^2/(molecule*s)'), n=-0.600108, Ea=(138.446,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01571, dn = +|- 0.00200863, dEa = +|- 0.0126503 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {11,S} {12,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {13,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {16,D} +11 C u0 p0 c0 {9,D} {14,S} {15,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0176548 1.5855805 12.32243192 +Ru 2.73621689 1.57144327 12.31915766 +Ru 5.4586577 1.58431792 12.2888416 +Ru 1.36400193 3.92972686 12.30278896 +Ru 4.10837571 3.96434559 12.25146846 +Ru 6.79809913 3.9314596 12.28944563 +Ru 2.74052438 6.30740627 12.28162371 +Ru 5.47323448 6.30484738 12.31073777 +Ru 8.18412402 6.28788464 12.31185158 +Ru 0.02822028 -0.03941893 14.37269832 +Ru 2.75048516 0.04094366 14.47451925 +Ru 5.51823682 -0.03082323 14.384409 +Ru 1.3637924 2.37294186 14.38305013 +Ru 4.05372481 2.38313584 14.40299004 +Ru 6.79330766 2.30856976 14.72639355 +Ru 2.75051338 4.70776434 14.35713056 +Ru 5.45041376 4.74131869 14.45769323 +Ru 8.1869592 4.69121058 14.41289599 +C 6.06223006 4.02345004 17.29434032 +C 6.70230524 4.0258262 15.97109075 +C 6.61715245 4.43783066 18.44992579 +H 5.04366289 3.6469958 17.31331998 +H 7.77637337 4.46558319 16.20588482 +H 7.0396844 1.74802119 16.23951874 +H 6.05846478 4.40792208 19.37731902 +H 7.63853433 4.80066224 18.5020303 +C 3.19091439 0.59351528 16.59792567 +C 4.35857179 1.23675159 16.04205544 +C 5.7443747 0.94234267 16.2050298 +H 3.33515775 -0.27020431 17.24673907 +H 2.3876697 1.24709474 16.93231077 +H 6.11673731 0.45021275 17.10597924 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 170, +label = "CC=C[Pt] + CC[Pt] <=> CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20784e-10,'m^2/(molecule*s)'), n=1.51709, Ea=(49.2146,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02809, dn = +|- 0.00356873, dEa = +|- 0.0224758 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {17,S} +11 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01418085 1.57997134 12.3006232 +Ru 2.72687726 1.57294005 12.30290108 +Ru 5.46940214 1.59515252 12.31494625 +Ru 1.35374898 3.94134473 12.30409614 +Ru 4.10778186 3.94970738 12.31498113 +Ru 6.82808519 3.93337392 12.26017402 +Ru 2.74167262 6.3113722 12.28106673 +Ru 5.46373802 6.2989555 12.27171508 +Ru 8.18730764 6.29592638 12.32402003 +Ru -0.05172622 0.03383952 14.4359511 +Ru 2.68916758 0.05235675 14.35982715 +Ru 5.44990486 -0.0130488 14.40730766 +Ru 1.40846341 2.36867608 14.37380995 +Ru 4.01960601 2.36897679 14.37634217 +Ru 6.76315708 2.34368812 14.70900867 +Ru 2.69951267 4.69597609 14.36957547 +Ru 5.40104343 4.79322232 14.48005073 +Ru 8.18599952 4.7308604 14.42576678 +C 4.70315975 3.9465023 17.57108601 +C 5.68536499 4.69360232 16.6931213 +C 6.73793207 4.05770769 15.93340259 +H 5.13027187 3.81254254 18.57509494 +H 3.76916324 4.50123549 17.68517475 +H 4.44790043 2.96058956 17.17471287 +H 5.96667984 5.66249351 17.10694103 +H 7.80098585 4.45340878 16.24643471 +C 7.49762882 0.72473423 17.42113192 +C 6.97411466 0.64147875 15.9885215 +H 6.78976953 1.24471605 18.07842945 +H 8.44995342 1.25729865 17.45217128 +H 7.64954594 -0.27735818 17.83141468 +H 5.90790924 0.15138154 16.18853491 +H 6.22891114 2.56138401 16.20003348 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 171, +label = "CCC(=O)[Pt] + OCC[Pt] <=> CCC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.23558e-16,'m^2/(molecule*s)'), n=1.08887, Ea=(134.884,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00608, dn = +|- 0.000781142, dEa = +|- 0.00491961 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {4,S} +11 O u0 p2 c0 {12,S} {18,S} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 *2 C u0 p0 c0 {12,S} {16,S} {17,S} {19,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {11,S} +19 *4 X u0 p0 c0 {13,S} +products: +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 *2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 *3 X u0 p0 c0 +19 *4 X u0 p0 c0 + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00100982 1.56955529 12.31842972 +Ru 2.72910709 1.56679935 12.31272525 +Ru 5.4499023 1.5784923 12.30137165 +Ru 1.36269975 3.93717614 12.31048838 +Ru 4.1081522 3.94121125 12.31235859 +Ru 6.80655024 3.94934034 12.31338066 +Ru 2.73381091 6.29473656 12.29911198 +Ru 5.46531456 6.29105951 12.29095678 +Ru 8.17155315 6.29526083 12.29307115 +Ru 0.00288465 0.01558138 14.36125949 +Ru 2.74419345 -0.02335401 14.38924698 +Ru 5.4608228 -0.0230522 14.36727163 +Ru 1.35373652 2.35227062 14.36973565 +Ru 4.08282246 2.34295243 14.42127456 +Ru 6.8592696 2.34120765 14.37526745 +Ru 2.6868622 4.73476055 14.37979054 +Ru 5.46539493 4.6799137 14.73149357 +Ru 8.20172626 4.74655144 14.38846842 +O 4.51729916 2.61731911 16.49882327 +C 6.63952232 3.26631369 17.38485547 +C 6.25645783 2.82052289 18.80517054 +C 5.45734282 3.50695143 16.43265314 +H 7.2884119 4.14557431 17.39663991 +H 7.23514852 2.4600088 16.92069424 +H 5.63308349 1.92596446 18.78401742 +H 7.16203906 2.59387777 19.37167544 +H 5.71500582 3.60593958 19.33835309 +O 2.79516171 6.18574569 18.07497337 +C 3.38611892 5.04683394 17.44915613 +C 4.78487592 5.32591156 16.9132836 +H 2.71959891 4.67461026 16.63527816 +H 3.39448339 4.25744664 18.20245938 +H 4.78594566 6.31651513 16.41900877 +H 5.52711633 5.43488381 17.70381836 +H 2.60065301 6.8401369 17.38352466 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 172, +label = "[Pt]CCC#[Pt] + [Pt]N=O <=> [Pt]=CCC#[Pt] + N=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.04042e-09,'m^2/(molecule*s)'), n=0.835502, Ea=(193.552,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03209, dn = +|- 0.00407005, dEa = +|- 0.0256331 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00620282 1.56522766 12.28843875 +Ru 2.71839033 1.58252689 12.2952292 +Ru 5.47696197 1.58057078 12.29354982 +Ru 1.37161164 3.93138865 12.31882886 +Ru 4.09615104 3.95334222 12.28768189 +Ru 6.81037157 3.9316039 12.33002223 +Ru 2.72877517 6.30772461 12.29674093 +Ru 5.44678742 6.30822026 12.29172508 +Ru 8.18429131 6.30869824 12.29807653 +Ru -0.05196883 0.05276871 14.43918915 +Ru 2.75980146 0.01507454 14.47095136 +Ru 5.4566421 0.00691191 14.38171815 +Ru 1.31225202 2.37344739 14.37224026 +Ru 4.06924623 2.25999019 14.39627697 +Ru 6.80317769 2.4104456 14.53109164 +Ru 2.67628646 4.74137806 14.48697093 +Ru 5.51717297 4.72304607 14.52603376 +Ru 8.26522414 4.73294976 14.36939432 +C 4.7755564 3.45663175 16.89917407 +C 6.18290261 3.6080281 16.27262135 +C 3.99275706 3.80131202 15.64006341 +H 4.54881149 2.46594645 17.31269516 +H 4.60064606 4.19690126 17.69556799 +H 7.02858829 3.69024943 16.966981 +H 6.12668551 5.06319173 16.28617544 +O 4.78158051 6.94299046 16.42247583 +N 5.94692339 6.42334912 16.11293439 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 173, +label = "[Pt]CCC=[Pt] + O=C(O)O[Pt] <=> [Pt]CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.90537e-13,'m^2/(molecule*s)'), n=1.63348, Ea=(111.539,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04317, dn = +|- 0.00544575, dEa = +|- 0.0342972 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00058648 1.57008723 12.30502097 +Ru 2.74537128 1.56960366 12.30714997 +Ru 5.46853068 1.56948824 12.27344645 +Ru 1.36588811 3.93871898 12.30382369 +Ru 4.10063226 3.92346232 12.30771198 +Ru 6.82041522 3.94223146 12.31906452 +Ru 2.72871445 6.30318311 12.31281645 +Ru 5.47141262 6.30681291 12.31571606 +Ru 8.18453802 6.3167137 12.30885309 +Ru 0.02916715 -0.00477371 14.40176067 +Ru 2.7213377 0.01475877 14.38867062 +Ru 5.42778046 -0.01189777 14.44960557 +Ru 1.35273324 2.38167856 14.37272201 +Ru 4.09075332 2.41999721 14.50784172 +Ru 6.90859779 2.41524267 14.42894906 +Ru 2.701944 4.72126159 14.37405186 +Ru 5.45420848 4.73420456 14.40498259 +Ru 8.20307472 4.73801858 14.38030672 +C 5.00265995 2.32222608 16.97527593 +C 4.39026266 3.59831933 16.35632751 +C 5.60891775 1.55549806 15.78854325 +H 4.22824116 1.72071782 17.46286347 +H 5.7736011 2.54742633 17.72298516 +H 3.47576071 3.95237955 16.84083638 +H 5.1367469 4.43063475 16.45642626 +H 6.63068875 0.7551567 16.28781638 +O 9.69635959 0.02444419 17.61427066 +O 7.70408083 0.10815197 16.6306246 +O 8.08527712 1.40551175 18.45803788 +C 8.44225685 0.59138577 17.62685222 +H 10.16069385 0.38421278 18.3876385 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 174, +label = "CC[Pt] + NC=[Pt] <=> CC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.56794e-16,'m^2/(molecule*s)'), n=2.47001, Ea=(33.5282,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02119, dn = +|- 0.0027018, dEa = +|- 0.0170158 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 N u0 p1 c0 {10,S} {12,S} {13,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {14,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01051199 1.58575112 12.31596836 +Ru 2.73447978 1.57657806 12.30236126 +Ru 5.47383706 1.59204327 12.30435636 +Ru 1.35426461 3.9386301 12.31102944 +Ru 4.09685804 3.94196941 12.29271399 +Ru 6.83518083 3.94061442 12.27069701 +Ru 2.72727321 6.30779755 12.27877519 +Ru 5.45220264 6.30704596 12.30728474 +Ru 8.18660293 6.30188968 12.31468731 +Ru -0.01482634 0.01678758 14.45240793 +Ru 2.73294121 0.04665358 14.36952029 +Ru 5.4179483 -0.01727405 14.37137403 +Ru 1.42723645 2.38301928 14.37162873 +Ru 4.05804119 2.35398875 14.38115885 +Ru 6.83217585 2.34809718 14.60684901 +Ru 2.71543621 4.72090427 14.37248129 +Ru 5.45530025 4.7291883 14.40292836 +Ru 8.21895406 4.7660731 14.46504435 +C 7.38594516 4.03316722 17.33247375 +C 6.89664777 4.02049895 15.88152767 +H 7.41084595 5.0585184 17.71908784 +H 8.39156153 3.61519851 17.41054296 +H 6.71463184 3.44930758 17.97610024 +H 5.78682635 4.49617696 16.11449205 +H 6.90974422 1.57465964 16.11208356 +N 7.22518571 -0.30249543 17.37087454 +C 7.86624565 0.47964932 16.45012207 +H 7.14477097 -0.00250217 18.33399444 +H 6.53482285 -0.9726203 17.05670061 +H 8.5767251 1.13600275 16.9567972 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 175, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> ON[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.34956e-11,'m^2/(molecule*s)'), n=1.59423, Ea=(128.907,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01952, dn = +|- 0.00249045, dEa = +|- 0.0156848 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {11,S} +10 *4 N u0 p1 c0 {9,S} {12,D} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {11,S} +9 *4 N u0 p1 c0 {8,S} {10,S} {12,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {9,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00519779 1.55323619 12.27021279 +Ru 2.70891427 1.56988744 12.28402432 +Ru 5.47539793 1.57216791 12.29192053 +Ru 1.37145964 3.94295662 12.31827121 +Ru 4.07601179 3.9623135 12.26435925 +Ru 6.80911865 3.93424731 12.31672719 +Ru 2.73392483 6.30017565 12.2941553 +Ru 5.4453535 6.29079366 12.34788628 +Ru 8.19763665 6.3058141 12.32381576 +Ru -0.0342807 0.06699048 14.38535837 +Ru 2.68834891 0.01601907 14.4066636 +Ru 5.45278438 0.0472889 14.52741739 +Ru 1.31030643 2.34430652 14.3618856 +Ru 4.06656139 2.25586633 14.39544122 +Ru 6.86307091 2.40203119 14.46094986 +Ru 2.68125981 4.75134071 14.49373358 +Ru 5.50161561 4.76154383 14.50102203 +Ru 8.22460011 4.71640148 14.406404 +C 5.11157789 3.68776871 16.67561614 +C 6.48896479 3.60424139 16.0860795 +C 4.0604677 3.84097139 15.61137942 +H 5.00486154 4.27894302 17.58971202 +H 4.916649 2.38972267 16.80630398 +H 7.27469506 3.85598344 16.80673515 +O 3.31225473 0.50763602 16.62660468 +N 4.60157524 1.18206952 16.04749721 +H 3.67040432 -0.28287712 17.07079127 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 176, +label = "[Pt]C=CC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]C=CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.3313e-07,'m^2/(molecule*s)'), n=0.292318, Ea=(65.7999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02869, dn = +|- 0.00364437, dEa = +|- 0.0229521 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {3,T} +8 *3 N u0 p1 c0 {9,S} {10,D} +9 *4 H u0 p0 c0 {8,S} +10 *5 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {3,D} +9 *3 N u0 p1 c0 {10,T} +10 *5 X u0 p0 c0 {9,T} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01962788 1.59194253 12.31418674 +Ru 2.7225289 1.58643955 12.29564181 +Ru 5.4537758 1.57061284 12.30394334 +Ru 1.36088633 3.93835953 12.27060672 +Ru 4.09039929 3.92991012 12.3278347 +Ru 6.83142868 3.94935686 12.27459733 +Ru 2.72975122 6.30344332 12.30911385 +Ru 5.4734707 6.31023795 12.28146176 +Ru 8.19393255 6.27387833 12.35275492 +Ru 0.04751911 -0.02517354 14.38407809 +Ru 2.71654395 0.03443674 14.37649838 +Ru 5.47375716 -0.00289028 14.39914698 +Ru 1.42155372 2.29226791 14.47377727 +Ru 4.16302021 2.31963252 14.45682705 +Ru 6.83666789 2.27553067 14.42791767 +Ru 2.81691166 4.75703381 14.46011094 +Ru 5.40677079 4.7817718 14.41831394 +Ru 8.20874862 4.74254238 14.61205446 +C 6.41237109 2.83865133 16.54468796 +C 5.37906206 1.9463961 16.11157994 +C 6.6822383 3.94230966 15.66806231 +H 7.04924487 2.61072343 17.40052199 +H 5.25164278 1.05798954 16.74591284 +N 9.79299025 3.83717454 15.64350648 +H 8.83441379 4.77758844 16.16241407 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 177, +label = "NC[Pt] + vacantX <=> N[Pt] + C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36143e-10,'m^2/(molecule*s)'), n=1.92436, Ea=(94.252,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.12133, dn = +|- 0.0147541, dEa = +|- 0.0929211 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *2 N u0 p1 c0 {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *4 X u0 p0 c0 {5,S} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00696562 1.5837477 12.31043146 +Ru 2.72989893 1.57099145 12.30635301 +Ru 5.46872431 1.58450562 12.31261872 +Ru 1.364926 3.93883578 12.30092229 +Ru 4.09623606 3.93825652 12.29795192 +Ru 6.82266945 3.94817359 12.28329041 +Ru 2.73149484 6.3045117 12.28289704 +Ru 5.45518123 6.29742693 12.32563331 +Ru 8.19788522 6.29820407 12.32747268 +Ru 0.01789301 -0.01880437 14.386051 +Ru 2.7334129 0.02759772 14.38300669 +Ru 5.44856172 -0.01944159 14.38334817 +Ru 1.41177108 2.34607225 14.37326192 +Ru 4.05683359 2.34275892 14.37529853 +Ru 6.82659031 2.32983938 14.52064561 +Ru 2.73584022 4.72091911 14.38095078 +Ru 5.44114999 4.7502892 14.43492518 +Ru 8.20854335 4.75054544 14.43087876 +N 6.90109893 1.9781692 16.55226293 +C 6.80321286 3.92563109 15.95408582 +H 7.73578349 4.23621225 16.48208771 +H 5.9657291 4.17552992 16.62664859 +H 7.76372154 1.84857861 17.06894557 +H 6.08053916 1.78207255 17.11393694 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 178, +label = "CC[Pt] + O=C[Pt] <=> CC=[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.63577e-11,'m^2/(molecule*s)'), n=1.6216, Ea=(27.1153,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03404, dn = +|- 0.00431239, dEa = +|- 0.0271593 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {12,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00231058 1.57109262 12.29629426 +Ru 2.73401115 1.5715975 12.30078463 +Ru 5.47333849 1.57659036 12.28976966 +Ru 1.37092674 3.95042164 12.33256123 +Ru 4.09698956 3.95029524 12.31093888 +Ru 6.83272645 3.9248182 12.27189301 +Ru 2.72452674 6.30825171 12.26393621 +Ru 5.45546245 6.30589925 12.31263991 +Ru 8.19316233 6.31301511 12.32719596 +Ru 0.02792274 0.03006419 14.51669991 +Ru 2.76153615 0.05483927 14.41660977 +Ru 5.51649506 0.04391227 14.38565204 +Ru 1.41127665 2.40657352 14.3717154 +Ru 4.08724493 2.36960251 14.36689057 +Ru 6.83374725 2.38049095 14.47017738 +Ru 2.73978597 4.74436634 14.37936289 +Ru 5.44538837 4.70327181 14.47136622 +Ru 8.21298055 4.73430426 14.40952446 +C 6.59388195 3.28245728 17.3761844 +C 6.76354985 3.86657467 15.96326794 +H 5.77069421 2.56718858 17.41031268 +H 6.39871355 4.07466328 18.10882798 +H 7.51446714 2.77290707 17.67365371 +H 7.58463407 4.68218658 16.17243665 +H 5.4022996 4.70998372 16.11313389 +O 2.09157876 0.24994638 16.52538096 +C 0.83844008 0.23461335 16.32589308 +H 0.21012342 0.3099706 17.23601817 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 179, +label = "CC(O)[Pt] + O=C(O)O[Pt] <=> CC(O)=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.33397e-17,'m^2/(molecule*s)'), n=1.86074, Ea=(98.7638,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04544, dn = +|- 0.00572473, dEa = +|- 0.0360542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00204785 1.57722701 12.32007474 +Ru 2.73883295 1.58218573 12.32413946 +Ru 5.45519986 1.58965536 12.29284653 +Ru 1.36051901 3.93886488 12.32411795 +Ru 4.11055486 3.94213312 12.29787241 +Ru 6.81255311 3.95384746 12.30598908 +Ru 2.74175558 6.29568275 12.30351041 +Ru 5.46142566 6.30501627 12.27945884 +Ru 8.17987373 6.29330715 12.3005143 +Ru -0.05684591 -0.02237174 14.35943143 +Ru 2.75380444 0.00061088 14.3888117 +Ru 5.46997995 -0.00190527 14.36735857 +Ru 1.36600289 2.36539129 14.42464957 +Ru 4.13051771 2.36522409 14.37580697 +Ru 6.82699385 2.33916115 14.37624339 +Ru 2.7177238 4.74946305 14.37689572 +Ru 5.46495167 4.73014082 14.734765 +Ru 8.21506898 4.73588072 14.37945082 +O 6.50493767 3.8451524 17.35640152 +C 4.27277594 4.4273422 17.60871798 +C 5.4466428 4.34505268 16.66052227 +H 3.43640819 4.97161776 17.1722438 +H 4.57533417 4.90667048 18.54614721 +H 3.94041885 3.41076406 17.84893522 +H 5.88682745 6.07068937 16.32506142 +H 7.26743396 3.76718135 16.74174631 +O 5.27618585 7.75715412 18.47078591 +O 6.42421696 7.06933074 16.6925917 +O 5.48847997 9.14785824 16.7050239 +C 5.72647797 8.0454591 17.23160983 +H 4.75972497 8.52102543 18.77998505 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 180, +label = "NC[Pt] + N[Pt] <=> NC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.15529e-11,'m^2/(molecule*s)'), n=1.75844, Ea=(124.386,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03453, dn = +|- 0.00437405, dEa = +|- 0.0275477 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 N u0 p1 c0 {7,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {11,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00498553 1.56455156 12.30605733 +Ru 2.73230828 1.57232769 12.30335691 +Ru 5.46068534 1.57084026 12.28981189 +Ru 1.36338547 3.94460419 12.31703604 +Ru 4.09584983 3.94949398 12.30506949 +Ru 6.82656724 3.95248666 12.30043576 +Ru 2.7328385 6.30470068 12.29710324 +Ru 5.45555643 6.30175022 12.31752127 +Ru 8.189499 6.3058167 12.2961051 +Ru -0.02865644 0.0466499 14.48934423 +Ru 2.74751498 0.02669002 14.37551932 +Ru 5.41669966 -0.02606377 14.37489614 +Ru 1.42960481 2.36544587 14.35618216 +Ru 4.0755487 2.34426274 14.37177925 +Ru 6.84537841 2.40586286 14.37805598 +Ru 2.7232625 4.73258826 14.38933928 +Ru 5.44187241 4.72985085 14.44019535 +Ru 8.21101671 4.70150762 14.47354556 +N 6.1052255 4.29151782 16.51969552 +C 7.35982114 3.57811292 16.15069787 +H 8.13888413 3.69502503 16.9157546 +H 7.38759968 2.18388136 16.34433966 +H 6.27688003 5.13803126 17.06033612 +H 5.43315177 3.70673836 17.01550529 +N 7.8589199 0.76833734 16.53137643 +H 7.18144204 0.19702909 17.03558379 +H 8.72901072 0.75257261 17.06500917 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 181, +label = "[Pt]CCC#[Pt] + ON[Pt] <=> [Pt]=CCC#[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20693e-07,'m^2/(molecule*s)'), n=0.516196, Ea=(153.011,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0086, dn = +|- 0.00110341, dEa = +|- 0.00694924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00658301 1.57444639 12.27917498 +Ru 2.72627486 1.58847567 12.29753167 +Ru 5.46832788 1.57582198 12.3009009 +Ru 1.36270168 3.94486196 12.29726214 +Ru 4.09081655 3.9416112 12.29609429 +Ru 6.83017752 3.92826707 12.31432796 +Ru 2.72465383 6.30611389 12.3122164 +Ru 5.44546672 6.30166721 12.31504418 +Ru 8.1984236 6.30261622 12.30619038 +Ru 0.01197689 0.05857568 14.37555464 +Ru 2.7028358 0.01888394 14.37993341 +Ru 5.46034501 -0.00684618 14.51041311 +Ru 1.3271277 2.35042856 14.37829398 +Ru 4.06572491 2.28934503 14.40143638 +Ru 6.82136736 2.38949794 14.53531301 +Ru 2.7345707 4.72164175 14.48975022 +Ru 5.55293747 4.78227601 14.41972401 +Ru 8.21848721 4.72747686 14.39243972 +C 4.92560683 3.52719096 16.88756934 +C 6.24631992 2.80117562 16.47339525 +C 4.18217655 3.90010525 15.61498401 +H 4.30401511 2.88593833 17.53360637 +H 5.1467767 4.4227656 17.48432187 +H 7.06404516 3.02193943 17.16995835 +H 5.95360693 1.49561573 16.61348492 +O 6.26456444 -0.60714442 17.45990479 +N 5.46875814 0.23517747 16.60930834 +H 4.56290657 0.24266898 17.08329578 +H 6.9042145 -1.00809974 16.83491103 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 182, +label = "[Pt]C=CC#[Pt] + CCC=[Pt] <=> CCC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.05711e-09,'m^2/(molecule*s)'), n=1.08183, Ea=(55.7149,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01195, dn = +|- 0.00153042, dEa = +|- 0.00963854 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *4 C u0 p0 c0 {9,S} {17,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *6 X u0 p0 c0 {11,T} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00796212 1.58555863 12.3135349 +Ru 2.71528918 1.58150143 12.29485519 +Ru 5.45467729 1.57235072 12.31415629 +Ru 1.35524564 3.94858101 12.26478561 +Ru 4.08789926 3.93823037 12.29660012 +Ru 6.84389217 3.95388546 12.28636908 +Ru 2.72334133 6.31844296 12.27699196 +Ru 5.47022465 6.32170358 12.30737873 +Ru 8.20049766 6.29674552 12.27844527 +Ru 0.06624816 -0.02695131 14.48357434 +Ru 2.73165347 0.05321653 14.47119974 +Ru 5.44648616 -0.06165051 14.39052227 +Ru 1.42778759 2.3373418 14.4820811 +Ru 4.10667106 2.40409787 14.46677808 +Ru 6.84945702 2.28762133 14.51633967 +Ru 2.70962165 4.72893712 14.3720004 +Ru 5.35836192 4.78721643 14.42071981 +Ru 8.21988518 4.75293914 14.47540743 +C 6.43298874 2.94176636 16.56038285 +C 5.24519537 2.14759601 16.11953281 +C 6.71293914 4.07309039 15.63614577 +H 6.70862825 2.99531392 17.62048569 +H 5.07325799 1.27167332 16.76065444 +C 1.40586151 0.72479081 17.32727807 +C 1.86859175 1.99761318 18.06046317 +C 1.40908315 0.81093927 15.81994069 +H 2.04672103 -0.11878171 17.61929078 +H 0.39351184 0.45365837 17.66080492 +H 1.24701031 2.85814827 17.80260125 +H 2.89480259 2.24858673 17.78888346 +H 1.82195798 1.84253707 19.14206912 +H -0.798084 2.16495899 16.25938215 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 183, +label = "CC(O)[Pt] + N=[Pt] <=> CC(O)=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.90306e-13,'m^2/(molecule*s)'), n=1.77871, Ea=(150.506,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04036, dn = +|- 0.00509764, dEa = +|- 0.0321048 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *2 X u0 p0 c0 {10,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,S} {11,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00263602 1.58251405 12.32670889 +Ru 2.72684876 1.58822322 12.29628226 +Ru 5.4562573 1.58851562 12.31154004 +Ru 1.37025752 3.93822014 12.29305028 +Ru 4.0961315 3.94257046 12.28530985 +Ru 6.82913147 3.94385599 12.30571018 +Ru 2.73001219 6.29721451 12.31239816 +Ru 5.46203825 6.30894638 12.30479505 +Ru 8.19559235 6.30511889 12.29699391 +Ru 0.01217569 0.02838958 14.38169229 +Ru 2.74386978 0.00078461 14.37428719 +Ru 5.45608861 -0.0311909 14.37262679 +Ru 1.38888248 2.37682397 14.38549226 +Ru 4.10777371 2.30349143 14.48021863 +Ru 6.83257748 2.36768382 14.41671948 +Ru 2.76667242 4.7523433 14.4878744 +Ru 5.46452043 4.81809625 14.41654076 +Ru 8.21081778 4.74536456 14.3822574 +O 6.07437437 2.44792327 16.63281033 +C 3.98191164 1.69614583 17.63874507 +C 4.63661145 2.38859282 16.47026327 +H 2.89683802 1.77842104 17.56118864 +H 4.30145319 2.14556713 18.58967349 +H 4.23176978 0.62689115 17.66531472 +H 4.30637959 3.70946212 16.42697566 +H 6.39389547 1.75076091 17.23319092 +N 4.14512138 4.9458715 16.01686895 +H 4.15368532 5.64132743 16.76898409 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 184, +label = "[Pt]CCC#[Pt] + O[Pt] <=> [Pt]=CCC#[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.63503e-08,'m^2/(molecule*s)'), n=0.611666, Ea=(120.279,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01383, dn = +|- 0.00176944, dEa = +|- 0.0111439 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00684694 1.57868412 12.30843814 +Ru 2.73459231 1.57137145 12.3017594 +Ru 5.46042593 1.57648514 12.29530426 +Ru 1.36195121 3.9379432 12.32406224 +Ru 4.12413324 3.9395044 12.3181862 +Ru 6.83278453 3.93309799 12.29315636 +Ru 2.73887224 6.30447054 12.29919503 +Ru 5.46631694 6.29998281 12.29108331 +Ru 8.1815874 6.30211142 12.30437456 +Ru -0.00643445 0.01641688 14.4285852 +Ru 2.74712464 0.02493512 14.3677553 +Ru 5.44059056 -0.01040745 14.38550892 +Ru 1.40225352 2.35297314 14.37019541 +Ru 4.05774969 2.34672108 14.39313231 +Ru 6.8207208 2.286736 14.44856816 +Ru 2.69078874 4.70163869 14.38385788 +Ru 5.39539823 4.72252167 14.53764989 +Ru 8.24202232 4.75431894 14.47390789 +C 6.32326963 3.99930723 17.04835621 +C 4.98164218 4.50384053 16.54088137 +C 6.93351305 3.85390745 15.67015931 +H 6.288145 3.05672363 17.61056175 +H 6.86361611 4.73897072 17.65530606 +H 4.08545025 4.07009955 17.00079517 +H 4.69689427 5.89261586 16.64084739 +O 0.25801538 -0.05820983 16.58925547 +H -0.59073241 0.043726 17.05011643 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 185, +label = "C=CC[Pt] + CC[Pt] <=> C=CC=[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.00095e-05,'m^2/(molecule*s)'), n=-0.484837, Ea=(123.618,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01927, dn = +|- 0.00245921, dEa = +|- 0.015488 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {17,S} +10 C u0 p0 c0 {9,S} {11,D} {14,S} +11 C u0 p0 c0 {10,D} {15,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,S} {12,D} {13,S} +11 *4 C u0 p0 c0 {10,S} {14,S} {17,D} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {11,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01976673 1.59016201 12.32549856 +Ru 2.73071964 1.57634208 12.31122637 +Ru 5.4774472 1.60334645 12.31959812 +Ru 1.36051777 3.94022598 12.30957422 +Ru 4.09776891 3.94402345 12.29165052 +Ru 6.83153328 3.93803025 12.27305141 +Ru 2.73314396 6.30699516 12.27074215 +Ru 5.45624618 6.29444486 12.31396607 +Ru 8.1925073 6.30312317 12.30830129 +Ru 0.01733464 0.00148248 14.36212015 +Ru 2.72735415 0.04864243 14.36594146 +Ru 5.43354285 -0.01379292 14.35716251 +Ru 1.40012988 2.33703586 14.37672267 +Ru 4.05357441 2.35550628 14.38539185 +Ru 6.84898493 2.29045426 14.6933554 +Ru 2.7051348 4.73260469 14.37294897 +Ru 5.42615232 4.75064325 14.54060178 +Ru 8.23589241 4.75863523 14.40781982 +C 5.74690234 4.69224615 16.6574026 +C 6.87646951 4.05140709 16.01127268 +C 4.45009192 4.10087839 16.51459887 +H 5.89412673 5.61065776 17.22023901 +H 7.87367077 4.46174825 16.37373141 +H 6.89219223 2.72109701 16.37249647 +H 3.60418043 4.63459767 16.94356533 +H 4.36049652 3.01593982 16.63283973 +C 7.84088675 1.64093829 18.02115302 +C 6.87764155 1.26987322 16.88914935 +H 7.58696651 2.59347313 18.49358527 +H 8.86942562 1.70569329 17.65632625 +H 7.80388517 0.86999726 18.79933109 +H 5.83913084 1.22695631 17.22488023 +H 7.13919793 0.27635387 16.5066707 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 186, +label = "C=C(C)[Pt] + CN[Pt] <=> CN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.82615e-11,'m^2/(molecule*s)'), n=1.6754, Ea=(29.6301,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01339, dn = +|- 0.00171347, dEa = +|- 0.0107914 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {15,S} {16,S} +11 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *3 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,S} {16,D} +12 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.003604 1.57911544 12.28144317 +Ru 2.73498676 1.57022896 12.32499954 +Ru 5.46980684 1.58232522 12.29624937 +Ru 1.37779144 3.94579848 12.29625693 +Ru 4.12253415 3.94946361 12.32342449 +Ru 6.81545711 3.95608928 12.31540182 +Ru 2.73664343 6.31244143 12.2857151 +Ru 5.4630791 6.30904351 12.25800829 +Ru 8.18781696 6.31976862 12.31266612 +Ru -0.02208054 0.04648828 14.40893687 +Ru 2.72782077 0.01490206 14.44344793 +Ru 5.48605188 0.00744794 14.37796609 +Ru 1.4062601 2.41236844 14.36289687 +Ru 4.07266083 2.32897021 14.3806509 +Ru 6.83302898 2.41819963 14.48134456 +Ru 2.74522552 4.72556129 14.39550121 +Ru 5.48279773 4.66637945 14.6506603 +Ru 8.29092714 4.74812689 14.41196765 +C 5.48955196 2.91330903 17.38980928 +C 7.65903483 3.63815301 16.26877353 +C 6.22998899 3.47126847 16.2018225 +H 6.06364426 2.09535641 17.84572469 +H 4.49657718 2.53631301 17.13511333 +H 5.37386967 3.69679133 18.15056168 +H 8.03324921 4.73230901 16.32991541 +H 8.255056 3.06574958 16.98718746 +N 5.40631054 6.44518398 15.86618351 +C 5.49053988 6.70806694 17.31608277 +H 5.38015102 7.78078586 17.49039991 +H 4.69505756 6.17999795 17.85214374 +H 6.46108746 6.38545488 17.70177485 +H 4.37496382 5.72264861 15.73979959 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 187, +label = "CC[Pt] + [Pt]N=C <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.09498e-11,'m^2/(molecule*s)'), n=1.66479, Ea=(117.617,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03029, dn = +|- 0.00384509, dEa = +|- 0.0242163 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00768899 1.56870165 12.30322795 +Ru 2.732605 1.56278951 12.31338321 +Ru 5.45097915 1.57455916 12.27313207 +Ru 1.37502682 3.94995439 12.30518414 +Ru 4.11948175 3.95760815 12.3411342 +Ru 6.80930482 3.92854798 12.28538537 +Ru 2.73560078 6.31561772 12.29771652 +Ru 5.47579984 6.29797027 12.26184183 +Ru 8.18322299 6.30856698 12.32767092 +Ru -0.05382374 0.05104195 14.46896483 +Ru 2.76528531 0.0598009 14.46731037 +Ru 5.4419979 0.02884233 14.38754534 +Ru 1.39788622 2.41020554 14.35840962 +Ru 4.05186187 2.34413697 14.38838665 +Ru 6.81450598 2.36855446 14.42428281 +Ru 2.70237067 4.71986611 14.38448033 +Ru 5.43087076 4.70872611 14.61369592 +Ru 8.2131699 4.71042848 14.39676826 +C 6.47209095 3.30854698 17.35143401 +C 6.81647448 3.7468999 15.92554199 +H 5.57877041 2.68238546 17.3661382 +H 6.29881012 4.1762641 18.00144941 +H 7.30251224 2.74090774 17.78643549 +H 7.71607542 4.49002453 16.15643255 +H 5.10943717 5.21670589 16.18333077 +N 5.43675859 6.48262234 15.84337657 +C 4.46184781 7.1678344 16.58843452 +H 4.78736753 8.10702486 17.0236132 +H 3.78076448 6.57186709 17.19258023 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 188, +label = "[Pt]=CCC#[Pt] + CN=[Pt] <=> CN[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.94455e-08,'m^2/(molecule*s)'), n=0.634004, Ea=(157.019,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02499, dn = +|- 0.00318041, dEa = +|- 0.0200301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {14,D} +10 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,S} {14,S} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0112457 1.58536522 12.30994995 +Ru 2.72242074 1.59039746 12.31335643 +Ru 5.46938273 1.58522474 12.29703076 +Ru 1.36133156 3.93683312 12.30518759 +Ru 4.0866475 3.93424471 12.2869925 +Ru 6.8251431 3.92977616 12.29563732 +Ru 2.73141942 6.30013882 12.30986798 +Ru 5.45176251 6.31813562 12.29795998 +Ru 8.1941513 6.29429857 12.30669601 +Ru 0.02799628 0.0320089 14.37974116 +Ru 2.69565612 0.02398018 14.37015601 +Ru 5.45966466 -0.00839344 14.41646504 +Ru 1.33421793 2.32782431 14.39066085 +Ru 4.08272118 2.25765892 14.48162536 +Ru 6.87072307 2.31508638 14.63096882 +Ru 2.6979226 4.74185368 14.47357227 +Ru 5.5015411 4.81232687 14.42670737 +Ru 8.22239819 4.74652307 14.42237429 +C 5.26522722 4.03735386 16.55612511 +C 6.67423158 3.92261969 15.93992301 +C 4.10306883 3.9237413 15.62085215 +H 5.17146015 4.69077707 17.42421 +H 5.27625764 2.71102395 16.5997399 +H 7.43423403 4.24516364 16.66979833 +N 5.49506073 1.50071275 15.99246543 +C 5.64772322 0.74219317 17.27129362 +H 6.0802201 -0.24693271 17.11417365 +H 6.30534482 1.30055853 17.94881431 +H 4.66498888 0.62967127 17.73938797 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 189, +label = "C=CC#[Pt] + CN=[Pt] <=> CN[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.93567e-12,'m^2/(molecule*s)'), n=0.972217, Ea=(181.948,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07278, dn = +|- 0.00905108, dEa = +|- 0.0570035 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00770567 1.57030247 12.26186581 +Ru 2.72212221 1.57142273 12.26535327 +Ru 5.45886135 1.57929266 12.30097369 +Ru 1.36522842 3.93354556 12.29673968 +Ru 4.09580165 3.95007009 12.32328166 +Ru 6.82335461 3.95122833 12.32181345 +Ru 2.73209009 6.29922972 12.28470108 +Ru 5.4580166 6.30250841 12.29097069 +Ru 8.18664926 6.30047776 12.28918391 +Ru -0.04456092 0.04444331 14.43044003 +Ru 2.7787816 0.04495045 14.43010452 +Ru 5.46265059 -0.04270985 14.37095966 +Ru 1.36950249 2.30994507 14.43176324 +Ru 4.12768686 2.38733027 14.45574764 +Ru 6.79178673 2.37464188 14.44287134 +Ru 2.68443894 4.75160426 14.38510856 +Ru 5.47802262 4.75763455 14.58008207 +Ru 8.24197521 4.74807951 14.38463793 +C 5.57600388 4.03664282 16.70594838 +C 5.72010932 4.41056996 17.97770231 +C 5.45911587 3.01709693 15.81667287 +H 5.49939491 6.53673031 15.6633025 +H 5.72751086 3.65974014 18.76375298 +H 5.85435693 5.43811887 18.27967856 +N 5.43588933 7.86862184 15.8751096 +C 5.37255626 8.08018874 17.33399556 +H 6.35510518 7.91586501 17.78630738 +H 5.06288349 9.10879218 17.5296013 +H 4.64257717 7.40363151 17.78582114 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 190, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.00135e-05,'m^2/(molecule*s)'), n=-0.313863, Ea=(100.707,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02312, dn = +|- 0.00294535, dEa = +|- 0.0185498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00217383 1.55841724 12.31278162 +Ru 2.7315482 1.57626791 12.31368905 +Ru 5.45893445 1.57194844 12.28220956 +Ru 1.36438143 3.94508083 12.30605691 +Ru 4.09482254 3.94317953 12.28503075 +Ru 6.81882212 3.94317892 12.30309997 +Ru 2.74680544 6.31353604 12.30595703 +Ru 5.46727422 6.31686936 12.28799619 +Ru 8.19210021 6.30710999 12.29527334 +Ru -0.0204662 0.00679422 14.52246035 +Ru 2.73468555 0.04058211 14.49709593 +Ru 5.45471839 -0.00380399 14.37614519 +Ru 1.38552328 2.42300701 14.36180238 +Ru 4.06964636 2.3623571 14.38461906 +Ru 6.81032276 2.34827636 14.42539923 +Ru 2.7197133 4.73453018 14.37121547 +Ru 5.47135331 4.64348825 14.48189577 +Ru 8.2233348 4.74628649 14.37739099 +C 4.34376955 3.8766771 17.38631148 +C 6.52422689 2.84707618 16.53708911 +C 5.45583086 3.8199164 16.35900462 +H 3.89507014 2.88297156 17.5013008 +H 3.54466886 4.57142495 17.12488486 +H 4.75896509 4.15429013 18.36478668 +H 7.50364879 3.26979055 16.78459928 +H 6.27927785 2.0107418 17.19586836 +C 4.52520493 7.40613347 16.75791875 +C 5.6098601 6.79381432 16.11957238 +C 6.31508882 5.56580136 16.15687095 +H 3.94461551 6.84927151 17.4911304 +H 4.51460596 8.47768741 16.89001178 +H 7.05881614 5.37243446 16.92710822 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 191, +label = "C=C(C)[Pt] + NN[Pt] <=> NN=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.3028e-09,'m^2/(molecule*s)'), n=0.277982, Ea=(43.6105,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06098, dn = +|- 0.00762639, dEa = +|- 0.0480308 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00810626 1.57377379 12.31092202 +Ru 2.73063251 1.57988526 12.30849303 +Ru 5.45824439 1.58401999 12.30123081 +Ru 1.36809477 3.95667834 12.3271875 +Ru 4.09870199 3.95883443 12.3069027 +Ru 6.83029846 3.94054163 12.27451392 +Ru 2.73270897 6.29841059 12.29565716 +Ru 5.45305774 6.29503437 12.28099357 +Ru 8.18602864 6.29796282 12.30580511 +Ru 0.01195013 0.01813117 14.4242879 +Ru 2.71008584 0.04390559 14.40532494 +Ru 5.45973625 0.01435532 14.3748066 +Ru 1.37605519 2.39503728 14.41322208 +Ru 4.11044397 2.35994033 14.36963568 +Ru 6.78785333 2.35079727 14.38214087 +Ru 2.72074313 4.7503021 14.38759688 +Ru 5.44957267 4.66327953 14.62468394 +Ru 8.18083857 4.74871876 14.40382425 +C 4.45770899 4.34697756 17.6547105 +C 6.71636308 4.23536945 16.3988564 +C 5.44499188 4.85458959 16.6413888 +H 3.46109211 4.7689502 17.49557759 +H 4.77760687 4.59796993 18.67443824 +H 4.37807722 3.24990563 17.60025076 +H 6.85573779 3.20429337 16.76532967 +H 7.64287827 4.84155223 16.52605063 +N 1.38911982 1.63131053 16.54678553 +N 1.38065428 0.2770059 16.02187064 +H 2.24177977 1.81688217 17.07579223 +H 0.56614693 1.80471373 17.12448907 +H 1.39137014 -0.75886094 16.64404156 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 192, +label = "CC=C[Pt] + OC[Pt] <=> OC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75085e-12,'m^2/(molecule*s)'), n=2.49486, Ea=(60.239,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0341, dn = +|- 0.00432067, dEa = +|- 0.0272114 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {11,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {15,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {12,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {15,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01497797 1.57449438 12.30506529 +Ru 2.72465884 1.57126308 12.30425947 +Ru 5.46929149 1.59210683 12.31676456 +Ru 1.35348197 3.94430511 12.31086043 +Ru 4.10473914 3.95249861 12.30915323 +Ru 6.82547171 3.93848448 12.2585011 +Ru 2.73156164 6.31146226 12.28422675 +Ru 5.46017047 6.29628161 12.27574005 +Ru 8.18524774 6.30113141 12.32599629 +Ru -0.03607054 0.04842597 14.44446137 +Ru 2.69670103 0.05283198 14.36624993 +Ru 5.41930123 -0.00167599 14.39974297 +Ru 1.41656671 2.37777526 14.36938695 +Ru 4.03582623 2.36422841 14.37090706 +Ru 6.8164741 2.34675743 14.6362632 +Ru 2.70355866 4.71696041 14.36739414 +Ru 5.40172957 4.7671156 14.48177273 +Ru 8.19657484 4.74618994 14.42027589 +C 4.64379506 3.71347007 17.47548582 +C 5.61953876 4.55542319 16.68368078 +C 6.72874139 4.0211973 15.92992581 +H 4.46580178 2.73371214 17.0219339 +H 5.03369506 3.54517328 18.48965449 +H 3.67783111 4.21703277 17.57459501 +H 5.82443704 5.51823525 17.15353199 +H 7.7440796 4.49375641 16.25796416 +O 6.10839894 0.24042351 16.66165485 +C 7.34623263 0.8702037 16.14156362 +H 8.00087648 1.090213 16.9936669 +H 6.84122315 2.44903879 16.29129275 +H 6.34377302 -0.66289641 16.94097025 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 193, +label = "[Pt]=CCC#[Pt] + CC(C)=[Pt] <=> [Pt]CCC#[Pt] + C=C(C)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.49738e-05,'m^2/(molecule*s)'), n=-0.601254, Ea=(80.9005,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01046, dn = +|- 0.00134082, dEa = +|- 0.00844442 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00656027 1.57219084 12.30574733 +Ru 2.7123248 1.59693625 12.31654473 +Ru 5.48310893 1.58617784 12.33123283 +Ru 1.35631932 3.9361015 12.29113865 +Ru 4.07406218 3.93770181 12.26812548 +Ru 6.81310549 3.92848058 12.30073776 +Ru 2.72378185 6.30659829 12.26426591 +Ru 5.43296574 6.30567836 12.2914411 +Ru 8.19474082 6.30611496 12.30127255 +Ru 0.05723236 0.00305241 14.42810498 +Ru 2.76700626 -0.01668794 14.35812864 +Ru 5.4555276 -0.02291692 14.37209601 +Ru 1.33698787 2.29564397 14.48864025 +Ru 4.08432441 2.26581548 14.43327979 +Ru 6.8274357 2.3769531 14.71875604 +Ru 2.70719754 4.74005543 14.48825661 +Ru 5.51457461 4.71584459 14.42701292 +Ru 8.24141162 4.72898012 14.36814353 +C 4.84359379 3.81268192 16.91802017 +C 6.21878304 3.94647379 16.22571993 +C 4.02989834 3.84471659 15.64521721 +H 4.6976059 2.90743742 17.52775315 +H 4.65150061 4.68299074 17.55855721 +H 6.99878836 4.43907598 16.81981928 +C 1.75560104 0.606006 17.14209532 +C -0.53108056 1.54078121 16.74505178 +C 0.72927965 1.05192709 16.10714167 +H 2.06125938 1.45993918 17.76395045 +H 2.6807453 0.18098235 16.72311774 +H 1.32712513 -0.15495413 17.80910592 +H -0.30290972 2.19742819 17.60422052 +H -1.21665053 0.75689835 17.08155572 +H -1.36791604 2.64455033 16.42470631 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 194, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> OC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.73615e-05,'m^2/(molecule*s)'), n=-0.948632, Ea=(68.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01667, dn = +|- 0.00213034, dEa = +|- 0.0134168 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00126854 1.5613612 12.27510558 +Ru 2.72743661 1.5765209 12.29200401 +Ru 5.47626156 1.58158995 12.29583418 +Ru 1.38026718 3.94189577 12.32487705 +Ru 4.09864942 3.94662564 12.27129565 +Ru 6.82057682 3.92844931 12.32174069 +Ru 2.74337139 6.29273571 12.27996503 +Ru 5.45095925 6.29430699 12.30457395 +Ru 8.1847453 6.2960417 12.30145215 +Ru 0.01710792 0.06210723 14.50945892 +Ru 2.78789008 0.02491205 14.36910622 +Ru 5.46792483 -0.00958887 14.36481862 +Ru 1.34482749 2.37179777 14.36660954 +Ru 4.08422096 2.23994922 14.41660105 +Ru 6.79857031 2.38520665 14.48426513 +Ru 2.68289777 4.76201586 14.47849878 +Ru 5.5379201 4.81402942 14.5718814 +Ru 8.25866857 4.76454013 14.39443143 +C 5.09330698 4.05927281 16.5692438 +C 6.38167989 3.46959506 16.15399279 +C 3.99656914 3.77909299 15.62834376 +H 4.89152035 4.33916986 17.61180411 +H 5.3144734 5.39963658 16.21502393 +H 7.20675948 3.70534328 16.83947869 +O -0.67882505 0.45378548 17.37488158 +C 0.22275245 0.60026163 16.38152476 +H 1.15116756 0.99346784 16.8359742 +H -1.53164756 0.14875464 16.99459067 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 195, +label = "CC[Pt] + OC=[Pt] <=> CC=[Pt] + OC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07301e-11,'m^2/(molecule*s)'), n=1.35192, Ea=(32.2923,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02361, dn = +|- 0.00300648, dEa = +|- 0.0189347 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {10,S} {12,S} +10 *1 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01498662 1.58385178 12.31249048 +Ru 2.73042516 1.57475062 12.30700881 +Ru 5.46454802 1.58661002 12.30823827 +Ru 1.35481809 3.93846298 12.29013205 +Ru 4.10237806 3.93928308 12.30056446 +Ru 6.84109388 3.93827218 12.27633328 +Ru 2.73430318 6.31789039 12.29016997 +Ru 5.45521977 6.30450715 12.28674114 +Ru 8.18154646 6.29861234 12.30761787 +Ru -0.04142685 0.07745722 14.46478809 +Ru 2.69054393 0.05443343 14.36900406 +Ru 5.41553031 -0.03814893 14.39562291 +Ru 1.41807461 2.38160145 14.38080653 +Ru 4.04286337 2.36494536 14.38055824 +Ru 6.79162181 2.38472426 14.70737708 +Ru 2.71680765 4.70613097 14.3628028 +Ru 5.43745041 4.76146289 14.40795023 +Ru 8.19625294 4.75391354 14.43689799 +C 7.48224881 4.20398128 17.35085918 +C 6.93465574 4.12838974 15.92265722 +H 6.80561237 3.72613475 18.07038067 +H 7.58703026 5.25453588 17.64574405 +H 8.46230152 3.72986096 17.4251749 +H 5.84782495 4.62326786 16.14219204 +H 6.22978999 2.02858055 16.18415277 +O 6.10595956 0.03910134 16.65295222 +C 7.25958787 0.85178312 16.16307296 +H 7.86308301 1.13241759 17.03117073 +H 6.46294518 -0.84494886 16.85601921 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 196, +label = "[Pt]=CCC#[Pt] + ON=[Pt] <=> [Pt]CCC#[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.7829e-10,'m^2/(molecule*s)'), n=1.3039, Ea=(65.1696,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04453, dn = +|- 0.00561341, dEa = +|- 0.0353531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00233084 1.56063399 12.2871941 +Ru 2.71690561 1.59003722 12.30998152 +Ru 5.46938483 1.58145193 12.31443011 +Ru 1.36768509 3.93501933 12.32561658 +Ru 4.08751047 3.94751311 12.27017153 +Ru 6.81035846 3.93068132 12.31076641 +Ru 2.73945283 6.30905189 12.311026 +Ru 5.43731624 6.30232096 12.30935325 +Ru 8.18734914 6.30743357 12.28795614 +Ru -0.01277554 -0.01324733 14.48137715 +Ru 2.76811451 -0.01633193 14.37006932 +Ru 5.41729017 -0.02883633 14.37611123 +Ru 1.36685783 2.37012351 14.46149722 +Ru 4.06253355 2.26689424 14.43200213 +Ru 6.7701731 2.43239769 14.5281892 +Ru 2.71159328 4.75100176 14.50532173 +Ru 5.5257167 4.71933708 14.48329891 +Ru 8.22688144 4.78773415 14.36990926 +C 4.84710409 3.62537668 16.93038507 +C 6.28135798 3.6348424 16.32496337 +C 4.05913927 3.86270223 15.66428136 +H 4.58731389 2.67879901 17.42357766 +H 4.7031362 4.43572334 17.65611566 +H 6.93789083 4.41299902 16.74433738 +O 7.98089775 1.74848797 17.01343119 +N 8.16384066 1.58957146 15.70026273 +H 7.09788451 2.61864052 16.88319307 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 197, +label = "CN[Pt] + 1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW} <=> 1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW} + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.2072e-13,'m^2/(molecule*s)'), n=1.47917, Ea=(54.3646,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02436, dn = +|- 0.00310024, dEa = +|- 0.0195252 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Single_vdW +reactants: +1 *4 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {1,S} +8 *2 N u0 p1 c0 {9,S} {10,S} {11,S} {12,vdW} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *1 X u0 p0 c0 {8,vdW} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 *4 N u0 p1 c0 {6,S} {10,S} {11,S} {12,vdW} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 *5 X u0 p0 c0 {5,vdW} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00406731 1.5726465 12.31023284 +Ru 2.7315234 1.57543731 12.31753773 +Ru 5.46538459 1.57789346 12.29955705 +Ru 1.36431178 3.9407032 12.30659601 +Ru 4.10336025 3.94446218 12.30563215 +Ru 6.81832796 3.93823696 12.316547 +Ru 2.73477612 6.30489765 12.2905916 +Ru 5.45625256 6.29867263 12.3121526 +Ru 8.19028073 6.30049557 12.30763014 +Ru -0.00748206 -0.00585379 14.37787861 +Ru 2.74249844 0.01558586 14.37550994 +Ru 5.44712424 -0.02052703 14.38272814 +Ru 1.39064038 2.36188281 14.37243581 +Ru 4.0626048 2.33931743 14.37505511 +Ru 6.84363587 2.33805376 14.44967064 +Ru 2.70160355 4.72452614 14.38481876 +Ru 5.44247444 4.74965013 14.48492636 +Ru 8.22410705 4.74979093 14.3778331 +N 5.3692956 4.55585309 16.62242791 +C 5.81260028 5.62287893 17.53819963 +H 5.23602734 6.54544191 17.40821599 +H 5.71278215 5.2967138 18.5814115 +H 6.86321508 5.85533013 17.34774242 +H 4.41313207 4.30169595 16.87009425 +N 6.82393764 2.44340155 16.5938794 +H 7.75617711 2.55721499 16.98803901 +H 6.41332665 1.62095877 17.03170881 +H 6.10617229 3.47783319 16.74900195 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 198, +label = "C=C=C[Pt] + O=C(O)O[Pt] <=> C=C=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.79412e-12,'m^2/(molecule*s)'), n=1.43551, Ea=(126.697,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00717, dn = +|- 0.00091998, dEa = +|- 0.00579401 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {13,S} +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,D} {11,S} {12,S} +9 C u0 p0 c0 {8,D} {10,D} +10 *4 C u0 p0 c0 {9,D} {13,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00123209 1.57223197 12.29843727 +Ru 2.71632458 1.57824215 12.31201509 +Ru 5.45401458 1.57466215 12.32005744 +Ru 1.37855516 3.93294825 12.31943117 +Ru 4.09363388 3.93996555 12.28722886 +Ru 6.8282671 3.9444234 12.30129252 +Ru 2.7324482 6.2945952 12.30570064 +Ru 5.45324772 6.31244905 12.28397019 +Ru 8.18679855 6.30419247 12.30980899 +Ru -0.01178782 -0.0008674 14.35700049 +Ru 2.72986263 -0.01162101 14.37568053 +Ru 5.44803068 -0.02888783 14.37938976 +Ru 1.31741621 2.33489406 14.42509081 +Ru 4.09167632 2.31058069 14.44588555 +Ru 6.77259681 2.37003901 14.40763518 +Ru 2.75782271 4.74274708 14.48837601 +Ru 5.51846965 4.7615679 14.43385765 +Ru 8.21027795 4.77794447 14.3784968 +C 3.2930256 4.50571638 16.63797173 +C 4.38475515 3.80201802 16.05816138 +C 5.56436184 3.12776421 15.95310293 +H 2.52322162 3.91551076 17.12613284 +H 3.52580262 5.44345013 17.13862368 +H 6.38941733 2.61827757 16.98253854 +O 8.84553028 0.80225414 18.08786323 +O 7.03460475 2.0414669 17.83027141 +O 8.88647484 2.52242133 16.607543 +C 8.24257606 1.8420141 17.45962135 +H 9.75974523 0.75352283 17.75942465 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 199, +label = "C=C=C[Pt] + N=[Pt] <=> C=C=C=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56531e-07,'m^2/(molecule*s)'), n=0.583493, Ea=(213.131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02545, dn = +|- 0.00323766, dEa = +|- 0.0203907 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {5,D} {7,D} +7 *3 C u0 p0 c0 {6,D} {10,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00817879 1.58935937 12.31659922 +Ru 2.72370185 1.56568964 12.26272963 +Ru 5.45571275 1.57943918 12.3089027 +Ru 1.36913351 3.95176323 12.30032214 +Ru 4.10938012 3.94946263 12.29097789 +Ru 6.82384181 3.94567553 12.30834985 +Ru 2.72252079 6.30095937 12.31816094 +Ru 5.45859049 6.31118912 12.315659 +Ru 8.18224298 6.30069142 12.28251511 +Ru 0.00098173 0.05744004 14.38812262 +Ru 2.76762423 0.01650736 14.36842629 +Ru 5.49271066 -0.01196912 14.47163309 +Ru 1.40057292 2.37740425 14.36086249 +Ru 4.07896477 2.36708715 14.41420353 +Ru 6.89083678 2.34997504 14.47679037 +Ru 2.72471473 4.69901997 14.47979428 +Ru 5.50104538 4.80053931 14.49698797 +Ru 8.21031281 4.75162178 14.38114253 +C 3.12494426 4.5163486 16.65011345 +C 4.34907827 4.05717252 16.07739975 +C 5.24173024 3.02007258 15.97624671 +H 2.53600541 3.7832704 17.20046454 +H 3.1093523 5.50842759 17.08632909 +H 5.89508296 1.90633068 16.41815936 +N 6.55764282 0.84313175 15.99912863 +H 7.17188205 0.48072164 16.7337001 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 200, +label = "CC(O)[Pt] + ON[Pt] <=> CC(O)=[Pt] + NO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.20698e-15,'m^2/(molecule*s)'), n=2.00671, Ea=(99.2516,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05487, dn = +|- 0.00688191, dEa = +|- 0.0433421 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {4,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {7,S} {13,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {14,S} +8 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +9 *3 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,S} {13,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {8,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00202885 1.57917766 12.29256261 +Ru 2.73116664 1.5709781 12.30355612 +Ru 5.4671033 1.56592925 12.29433803 +Ru 1.37205581 3.93222592 12.33237568 +Ru 4.10913112 3.93998221 12.28871808 +Ru 6.82024842 3.94355486 12.27813185 +Ru 2.74479773 6.29851805 12.29527297 +Ru 5.46231983 6.30034394 12.2871799 +Ru 8.19857252 6.29858289 12.32062227 +Ru 0.05946164 0.00020364 14.44200129 +Ru 2.78707213 -0.01474423 14.36157131 +Ru 5.47143887 -0.01039957 14.38130359 +Ru 1.41338103 2.35048399 14.39715094 +Ru 4.07603113 2.33001732 14.36072527 +Ru 6.74590291 2.33630402 14.50067394 +Ru 2.77067218 4.73501653 14.38300212 +Ru 5.47614846 4.68273314 14.47972637 +Ru 8.22765208 4.73011947 14.40114165 +O 7.58910624 4.22209977 16.56735187 +C 5.47019966 3.28356613 17.33008693 +C 6.27561345 3.61591978 16.08742108 +H 4.55701393 2.73959229 17.0774012 +H 5.17176422 4.19735917 17.86484327 +H 6.05741338 2.66433872 18.0217189 +H 7.15223483 1.37300797 15.93305066 +H 7.39749688 5.0488645 17.05043672 +O 9.30366784 1.79411198 16.61759608 +N 8.33774999 0.65703 16.44745476 +H 8.52309956 0.04906438 17.25226402 +H 8.74884507 2.53751957 16.93613354 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 201, +label = "[Pt]CCC#[Pt] + O=C(O)O[Pt] <=> [Pt]=CCC#[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.86681e-13,'m^2/(molecule*s)'), n=1.73988, Ea=(175.313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03067, dn = +|- 0.00389148, dEa = +|- 0.0245085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *5 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00268744 1.57094584 12.28681037 +Ru 2.71792596 1.58771992 12.30151281 +Ru 5.45921561 1.57811804 12.3068299 +Ru 1.3663788 3.94418765 12.30842299 +Ru 4.08126028 3.94519864 12.29214425 +Ru 6.81367339 3.93704582 12.31166586 +Ru 2.72658535 6.30553605 12.31082809 +Ru 5.44490898 6.29503357 12.31927361 +Ru 8.18948778 6.30172547 12.31189063 +Ru 0.02680374 0.02862854 14.36950737 +Ru 2.7117128 0.0135628 14.38336325 +Ru 5.46596789 0.00759191 14.43615891 +Ru 1.32418849 2.33971691 14.37609111 +Ru 4.04498103 2.28086834 14.41101232 +Ru 6.81930067 2.40261253 14.4421274 +Ru 2.69552196 4.75417584 14.49256311 +Ru 5.55263171 4.72868142 14.48855928 +Ru 8.22078528 4.73286796 14.39137829 +C 4.855885 3.64057852 16.88145615 +C 6.26648998 3.34020981 16.27724567 +C 4.06971914 3.89879314 15.61963706 +H 4.45612926 2.81083626 17.48313657 +H 4.88194388 4.53001877 17.52363674 +H 7.08107603 3.73365055 16.89251948 +H 6.20362786 1.85789524 16.44879124 +O 5.86387055 -1.23979919 17.76747289 +O 5.77042874 0.69155661 16.67878669 +O 7.14480642 0.51413737 18.47985086 +C 6.33446488 0.04690807 17.70034023 +H 6.28979458 -1.64528365 18.54002205 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 202, +label = "CC[Pt] + [Pt]C=N <=> CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.33683e-10,'m^2/(molecule*s)'), n=1.6976, Ea=(56.9349,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04448, dn = +|- 0.00560659, dEa = +|- 0.0353102 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,D} {4,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {2,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {13,S} +7 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {6,S} +products: +1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.02022236 1.58562021 12.32634985 +Ru 2.73068317 1.57671683 12.30426377 +Ru 5.4633931 1.58203072 12.28989622 +Ru 1.36411655 3.94555774 12.28130921 +Ru 4.1089244 3.93706 12.30748313 +Ru 6.84420627 3.94338393 12.26971151 +Ru 2.73759886 6.31352766 12.27828374 +Ru 5.45881375 6.30798647 12.32055802 +Ru 8.18519 6.3097882 12.3026507 +Ru -0.00841393 -0.00427202 14.44775764 +Ru 2.70768961 0.04823126 14.37353265 +Ru 5.46212973 -0.01830134 14.46954187 +Ru 1.40011402 2.3568631 14.38115378 +Ru 4.03972043 2.37953224 14.3741176 +Ru 6.8633447 2.39117089 14.68757939 +Ru 2.70920761 4.6839655 14.35488681 +Ru 5.46278003 4.73378063 14.41180071 +Ru 8.18507751 4.77131712 14.42546532 +C 7.50276038 4.48931075 17.4368097 +C 6.99366424 4.18272774 16.01495865 +H 7.32018505 5.54434197 17.6591305 +H 8.57437981 4.2975953 17.51973424 +H 6.98297172 3.88791383 18.19391972 +H 5.83460913 4.32309622 16.18428885 +H 7.55899518 2.79503446 16.10343672 +N 6.89440156 -0.04070372 16.14580227 +C 6.15096579 1.10860806 16.12965538 +H 5.5759501 1.37693719 17.01992965 +H 6.78029389 -0.69979661 16.91597104 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 203, +label = "[Pt]CCC#[Pt] + N=[Pt] <=> N#[Pt] + [Pt]CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.29001e-07,'m^2/(molecule*s)'), n=0.448334, Ea=(123.992,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00484, dn = +|- 0.000621511, dEa = +|- 0.00391426 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *2 X u0 p0 c0 {3,T} +10 *3 N u0 p1 c0 {11,S} {12,D} +11 *4 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *4 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 *2 X u0 p0 c0 {3,D} +11 *3 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00033142 1.57706192 12.27816379 +Ru 2.72421729 1.58258462 12.3180737 +Ru 5.48187794 1.59349441 12.33328085 +Ru 1.35887937 3.92468849 12.33138707 +Ru 4.11112728 3.93830681 12.29420332 +Ru 6.83871034 3.9342634 12.27518151 +Ru 2.73010032 6.30107797 12.29048613 +Ru 5.46901689 6.2890727 12.32922008 +Ru 8.18934271 6.29975295 12.30386469 +Ru 0.00033119 -0.06538214 14.4305553 +Ru 2.79672728 0.01883883 14.36817247 +Ru 5.42054884 -0.01946585 14.38570857 +Ru 1.44869217 2.36911364 14.4760329 +Ru 4.06256476 2.34390708 14.39073909 +Ru 6.82115724 2.35740186 14.56180645 +Ru 2.70344819 4.7210317 14.38924828 +Ru 5.39257852 4.76104048 14.51128455 +Ru 8.24020212 4.7995855 14.46898609 +C 6.42187607 4.39580968 17.09258179 +C 5.07075916 5.02338559 16.6903509 +C 6.86687277 4.04067227 15.7036261 +H 6.32319618 3.52134869 17.74481501 +H 7.09287498 5.11501585 17.57394428 +H 4.21073541 4.42975028 16.99945689 +H 4.95096234 6.05910243 17.00015822 +N 8.35479036 1.42721547 15.62184245 +H 7.06480223 1.78640016 16.11651942 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 204, +label = "C=CC[Pt] + CO[Pt] <=> C=CC=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.20047e-07,'m^2/(molecule*s)'), n=0.692271, Ea=(106.104,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01736, dn = +|- 0.00221782, dEa = +|- 0.0139678 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {12,S} +9 C u0 p0 c0 {8,D} {13,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,D} {11,S} +9 *4 C u0 p0 c0 {8,S} {12,S} {15,D} +10 C u0 p0 c0 {8,D} {13,S} {14,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {9,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00474641 1.57261028 12.29320322 +Ru 2.72635841 1.57850211 12.32497218 +Ru 5.45147911 1.56864509 12.30475841 +Ru 1.35869882 3.95520033 12.31281043 +Ru 4.09620973 3.94700993 12.31685492 +Ru 6.82988213 3.95309407 12.30154338 +Ru 2.72958851 6.30521028 12.30337843 +Ru 5.46361744 6.30971629 12.31116863 +Ru 8.19316679 6.3063554 12.31012628 +Ru 0.02802587 -0.01150511 14.37899593 +Ru 2.70224306 0.02174361 14.38167001 +Ru 5.49138915 -0.00029429 14.46679171 +Ru 1.36997689 2.3440167 14.3777963 +Ru 4.04655496 2.38025676 14.3712161 +Ru 6.79460747 2.35735763 14.37231499 +Ru 2.73650519 4.7374187 14.38043873 +Ru 5.48058543 4.70085328 14.4649722 +Ru 8.2028109 4.71306807 14.4509147 +C 6.46530658 4.29307826 16.64590883 +C 5.72313115 3.1596443 16.1838187 +C 7.91746964 4.37316262 16.60510497 +H 5.93812935 5.06491313 17.21052981 +H 4.71221631 3.10216533 16.62142116 +H 5.97101196 1.83103711 16.344401 +H 8.33468127 5.20859282 17.16164956 +H 8.42720376 3.4316497 16.82401441 +O 5.65445359 0.53804598 16.55670944 +C 6.55605797 -0.05186687 17.49440498 +H 7.60250453 0.20861273 17.26712659 +H 6.30938852 0.32918282 18.4936159 +H 6.46586876 -1.1419921 17.49717278 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 205, +label = "[Pt]CCC#[Pt] + ON=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=O", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.17243e-10,'m^2/(molecule*s)'), n=1.50789, Ea=(121.549,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04114, dn = +|- 0.00519463, dEa = +|- 0.0327156 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 N u0 p1 c0 {1,S} {4,D} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *5 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {12,S} +6 *4 C u0 p0 c0 {4,S} {11,S} {13,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 X u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00850482 1.56336514 12.30376589 +Ru 2.73031131 1.57183238 12.28013035 +Ru 5.46621548 1.57673828 12.30497104 +Ru 1.37262674 3.94587964 12.32333164 +Ru 4.08427943 3.93704402 12.28231206 +Ru 6.81559331 3.94278975 12.28674172 +Ru 2.73179065 6.29722026 12.30854725 +Ru 5.45887243 6.30154387 12.3264582 +Ru 8.18412226 6.30798949 12.30099212 +Ru -0.03522097 0.00322546 14.3754424 +Ru 2.73597493 0.00925869 14.47425047 +Ru 5.49070533 -0.02192851 14.37939959 +Ru 1.29078031 2.39122699 14.43315729 +Ru 4.12093874 2.37200516 14.45507361 +Ru 6.83649727 2.37230707 14.4026209 +Ru 2.7254516 4.79877661 14.49265614 +Ru 5.49707745 4.73214147 14.48997511 +Ru 8.17468458 4.76069067 14.38800659 +C 5.11105513 4.12426998 16.97236203 +C 6.49536375 3.9327223 16.30801348 +C 4.04721293 3.96532368 15.85711762 +H 4.94326568 3.37215684 17.75654444 +H 5.0321832 5.11380427 17.43300534 +H 7.29550187 4.53081305 16.76062597 +H 6.79092378 2.85936554 16.44346261 +O 2.51992375 2.17932617 16.88328895 +N 2.69604344 1.64764089 15.66940327 +H 3.05224292 3.31341863 16.55753803 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 206, +label = "CC(O)[Pt] + C=C=C[Pt] <=> CC(O)=[Pt] + C=C=C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98118e-14,'m^2/(molecule*s)'), n=1.48943, Ea=(97.8999,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0102, dn = +|- 0.00130776, dEa = +|- 0.00823621 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0109821 1.56618241 12.28806513 +Ru 2.72546238 1.57168642 12.29323654 +Ru 5.46500528 1.57578905 12.31924319 +Ru 1.37487849 3.95396161 12.28612239 +Ru 4.09568763 3.93340498 12.27055916 +Ru 6.82910543 3.94242103 12.303186 +Ru 2.72185283 6.29438786 12.28334105 +Ru 5.47790036 6.27745768 12.29363212 +Ru 8.17080153 6.320478 12.31942042 +Ru 0.01123198 -0.05038129 14.39691683 +Ru 2.70160223 0.00996173 14.80014342 +Ru 5.46180922 0.00553438 14.37472837 +Ru 1.43279471 2.36238285 14.38153046 +Ru 4.14596646 2.40485523 14.37399716 +Ru 6.84515931 2.31350992 14.47407319 +Ru 2.78370325 4.74752613 14.37168421 +Ru 5.53056024 4.74014091 14.4852119 +Ru 8.24376062 4.74168917 14.36634768 +O 7.79933087 4.97261907 16.52563189 +C 5.67729137 5.5762505 17.47630962 +C 6.45679679 5.5134923 16.17783767 +H 6.21117992 6.16886506 18.22964103 +H 5.56035634 4.55830629 17.87199209 +H 4.68114566 5.98660344 17.33037506 +H 6.99608045 7.71832434 16.30772535 +H 7.6712389 4.08764906 16.91529507 +C -0.92850336 1.72428697 16.60167487 +C 0.26451882 1.14075996 16.02695852 +C 1.64335771 1.46000695 16.22509243 +H -1.71888238 1.03288507 16.88856835 +H -0.78707272 2.47698078 17.39034079 +H 1.99204127 1.96646786 17.12764459 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 207, +label = "NC#[Pt] + ON=[Pt] <=> ON[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.07614e-08,'m^2/(molecule*s)'), n=0.245122, Ea=(143.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06433, dn = +|- 0.00803205, dEa = +|- 0.0505856 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 N u0 p1 c0 {6,S} {9,D} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 N u0 p1 c0 {5,S} {7,S} {9,S} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00309713 1.57796218 12.29652034 +Ru 2.73232937 1.56628949 12.29465323 +Ru 5.4535608 1.58339657 12.29403628 +Ru 1.35593969 3.93271029 12.31444156 +Ru 4.10160723 3.94136637 12.31655552 +Ru 6.83143272 3.94621521 12.28521256 +Ru 2.73196861 6.31031706 12.30790791 +Ru 5.46896423 6.30137754 12.31967093 +Ru 8.18254286 6.31037307 12.29411422 +Ru -0.03410055 0.01571948 14.38435056 +Ru 2.73688468 0.06604422 14.58458264 +Ru 5.48631069 0.00828037 14.3763785 +Ru 1.40119681 2.36226136 14.37097014 +Ru 4.07470772 2.3714614 14.37554299 +Ru 6.82188216 2.30269972 14.47492536 +Ru 2.70420684 4.72714302 14.37902829 +Ru 5.40622793 4.74001131 14.43372374 +Ru 8.26317422 4.75783528 14.45327932 +N 6.12400272 4.51619888 16.59593587 +C 6.89875859 3.90189515 15.6672912 +H 5.53812159 3.93148921 17.18898035 +H 6.44181818 5.74266461 16.80259993 +O 3.12483861 0.77856973 17.39048856 +N 2.70828769 -0.16606017 16.43853653 +H 3.06575023 0.32284865 18.25100152 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 208, +label = "CO[Pt] + C[Pt] <=> C=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.04281e-08,'m^2/(molecule*s)'), n=0.587903, Ea=(106.324,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01403, dn = +|- 0.00179486, dEa = +|- 0.011304 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {7,S} +products: +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00126333 1.58245378 12.30387182 +Ru 2.73258497 1.57366385 12.30586937 +Ru 5.46297957 1.57774578 12.30821207 +Ru 1.35675401 3.94102832 12.31563561 +Ru 4.10090462 3.93663808 12.32103578 +Ru 6.82147024 3.94236893 12.30784053 +Ru 2.72965055 6.31400502 12.27506748 +Ru 5.46172659 6.29934838 12.30274878 +Ru 8.19497077 6.30773894 12.31053161 +Ru -0.00809087 0.01514098 14.40821121 +Ru 2.74298706 0.02545258 14.38285486 +Ru 5.47310391 0.00539484 14.44912318 +Ru 1.35445071 2.35785919 14.37659586 +Ru 4.09494824 2.34150626 14.38570814 +Ru 6.83209665 2.38341373 14.38431222 +Ru 2.69162237 4.71325969 14.39452071 +Ru 5.46891285 4.72577551 14.44847427 +Ru 8.18291739 4.70929146 14.37783826 +O 5.34881695 5.32682484 16.51789797 +C 5.35261956 4.42944245 17.6362838 +H 6.22483963 3.77179374 17.58211625 +H 5.40380321 5.01780043 18.55825743 +H 4.44742487 3.80832858 17.65130725 +C 2.94702387 6.28218248 16.03085211 +H 2.42950537 6.89967528 16.77637185 +H 2.66559442 5.21480282 16.33174121 +H 4.23326368 6.02135904 16.38656992 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 209, +label = "[Pt]CCC=[Pt] + OC[Pt] <=> [Pt]CCC#[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.39389e-06,'m^2/(molecule*s)'), n=0.391592, Ea=(68.8674,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05538, dn = +|- 0.00694497, dEa = +|- 0.0437392 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {15,S} +9 *4 C u0 p0 c0 {7,S} {14,S} {16,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,D} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *4 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 X u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {10,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00108613 1.56595264 12.27038005 +Ru 2.72885518 1.56427692 12.26911201 +Ru 5.45933487 1.57527651 12.28917919 +Ru 1.36365717 3.92520626 12.28939263 +Ru 4.10207662 3.92562592 12.31381682 +Ru 6.81555038 3.92486129 12.31146343 +Ru 2.73505974 6.31503626 12.29456243 +Ru 5.45889844 6.29522187 12.29316155 +Ru 8.18549822 6.31207337 12.29105519 +Ru 0.01904271 0.04367186 14.35746827 +Ru 2.71439338 0.0406183 14.36074604 +Ru 5.45934754 -0.12001564 14.51426657 +Ru 1.3626348 2.36533856 14.36828208 +Ru 4.09277616 2.39058551 14.49604667 +Ru 6.81201448 2.39466861 14.50243544 +Ru 2.70674766 4.71134939 14.36184133 +Ru 5.45284211 4.79523731 14.5819139 +Ru 8.20354444 4.70285843 14.35589001 +C 5.41632757 3.67257961 17.19456794 +C 5.43615787 5.15590972 16.78199961 +C 5.4350837 3.18403755 15.78737558 +H 4.51433204 3.36925275 17.73801073 +H 6.29061922 3.35630507 17.77270174 +H 4.54935978 5.69324822 17.11204549 +H 6.33280176 5.68761491 17.0950705 +H 5.5384191 1.24880077 15.47262815 +O 6.35240409 0.12908754 17.4432358 +C 5.43991038 -0.63055448 16.65619671 +H 4.44751052 -0.38278397 17.0367979 +H 5.61411401 -1.70968895 16.79513029 +H 7.24226022 0.00894742 17.07648053 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 210, +label = "[Pt]CCC#[Pt] + C=C(C)[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.45483e-08,'m^2/(molecule*s)'), n=0.390985, Ea=(60.6284,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0216, dn = +|- 0.00275274, dEa = +|- 0.0173367 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01728492 1.56575226 12.31300393 +Ru 2.72096178 1.58521423 12.29880246 +Ru 5.47449107 1.58886561 12.31339363 +Ru 1.36128736 3.94115984 12.3244004 +Ru 4.08574993 3.95135343 12.26765648 +Ru 6.80359514 3.93227473 12.2949702 +Ru 2.73886394 6.30781199 12.29390111 +Ru 5.44522082 6.29781626 12.27311158 +Ru 8.18556956 6.3044293 12.30757757 +Ru -0.00592419 0.08613812 14.51718935 +Ru 2.74958779 0.00095033 14.35446343 +Ru 5.43029223 -0.02223295 14.36296851 +Ru 1.36487603 2.35914247 14.40149452 +Ru 4.07190619 2.28067335 14.42217969 +Ru 6.79698385 2.3638898 14.66589063 +Ru 2.71858498 4.74631438 14.47720091 +Ru 5.53152883 4.72649523 14.45122834 +Ru 8.22505105 4.75139407 14.37543303 +C 4.89921058 3.76331689 16.91126482 +C 6.28077318 3.85778878 16.22113792 +C 4.06854958 3.86797622 15.64629271 +H 4.71251425 2.85403896 17.50192612 +H 4.75490168 4.62465791 17.57905324 +H 7.07469886 4.30471897 16.83200482 +H 6.90022517 2.41665918 16.36371396 +C 6.64166004 0.36544922 17.37559537 +C 8.89051128 1.09836572 16.35186442 +C 7.44882169 1.03704323 16.2774887 +H 7.10852104 -0.58451326 17.65051371 +H 5.61003554 0.16102896 17.07542686 +H 6.6123076 0.99784885 18.27370527 +H 9.35100015 2.12850569 16.39246665 +H 9.43159189 0.45059781 17.0442256 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 211, +label = "CC(O)[Pt] + NN[Pt] <=> CC(O)=[Pt] + NN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.77894e-11,'m^2/(molecule*s)'), n=0.624288, Ea=(115.083,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02034, dn = +|- 0.00259376, dEa = +|- 0.0163354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00355711 1.58100244 12.30116697 +Ru 2.725284 1.57762373 12.3097977 +Ru 5.46432844 1.57860765 12.28565552 +Ru 1.36494615 3.93834878 12.29669414 +Ru 4.10592884 3.93420673 12.32299218 +Ru 6.82228424 3.92397955 12.3052899 +Ru 2.73418432 6.31647557 12.30142391 +Ru 5.4548548 6.30564189 12.31809646 +Ru 8.1936814 6.3104049 12.30344657 +Ru -0.0082588 0.01651245 14.38758937 +Ru 2.71818984 0.00069664 14.3644832 +Ru 5.4808871 -0.02210357 14.37462499 +Ru 1.35522795 2.37105797 14.37621277 +Ru 4.04239186 2.33944935 14.45195282 +Ru 6.84112438 2.39504914 14.54561119 +Ru 2.71587909 4.75542743 14.37655534 +Ru 5.45614896 4.75943594 14.40781873 +Ru 8.22989095 4.75874598 14.36822864 +O 6.1733959 4.35648427 16.56767257 +C 7.49952234 2.64995322 17.69404485 +C 6.64901551 2.96717712 16.48761816 +H 7.81482682 1.60595038 17.66674813 +H 6.94125286 2.81939734 18.62888321 +H 8.39692245 3.27640534 17.721182 +H 5.48183989 2.36977174 16.58745009 +H 5.7285455 4.56227076 17.41185964 +N 3.27837278 2.77297362 17.4821158 +N 4.15413947 2.09284732 16.57431161 +H 3.70505049 2.83319362 18.40842505 +H 3.11345129 3.70988968 17.11857594 +H 4.14321097 1.10554789 16.84662517 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 212, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=CC(=C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10382e-06,'m^2/(molecule*s)'), n=-0.358572, Ea=(82.4423,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05077, dn = +|- 0.00638033, dEa = +|- 0.0401832 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {14,S} {15,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *4 X u0 p0 c0 {9,S} +products: +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01656329 1.57096065 12.29841926 +Ru 2.73995853 1.56731665 12.32316968 +Ru 5.45468115 1.56147067 12.30225273 +Ru 1.35491314 3.9487567 12.2906955 +Ru 4.08461621 3.929031 12.31288715 +Ru 6.81295727 3.96398669 12.25502033 +Ru 2.715044 6.29096022 12.29172879 +Ru 5.45634088 6.30268679 12.30653943 +Ru 8.18886829 6.29970539 12.324568 +Ru 0.0156438 -0.01755143 14.36612915 +Ru 2.67926973 -0.03791729 14.37056057 +Ru 5.43090156 -0.02115334 14.50490059 +Ru 1.36721098 2.35111936 14.38178887 +Ru 4.05012915 2.3575258 14.48206709 +Ru 6.84459849 2.33266757 14.41023337 +Ru 2.71989663 4.75631082 14.37572917 +Ru 5.42579406 4.73810967 14.36263465 +Ru 8.17858768 4.66527671 14.53234627 +C 6.34995207 4.25662008 17.24262543 +C 8.63827405 3.5235826 16.3852329 +C 7.20400972 3.46607351 16.25886525 +H 6.2364152 3.69235681 18.17714497 +H 5.34439066 4.48476999 16.87303345 +H 6.83918016 5.2054397 17.47783145 +H 9.09400499 4.19529585 17.11402749 +H 9.1821441 2.54259277 16.40064004 +C 3.97041993 1.81224334 16.66628898 +C 5.184761 1.34033112 16.11330028 +C 6.5626826 1.67030578 16.27091111 +H 3.14590862 1.1178937 16.80501612 +H 3.98097607 2.63128589 17.38313022 +H 7.1882556 1.22744322 17.04528192 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 213, +label = "C=C(C)[Pt] + C=CC[Pt] <=> C=CC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.63341e-06,'m^2/(molecule*s)'), n=-0.557769, Ea=(96.3802,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03267, dn = +|- 0.00414222, dEa = +|- 0.0260876 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00245313 1.57955882 12.28720033 +Ru 2.73190403 1.570848 12.31920458 +Ru 5.45625869 1.58503147 12.29029588 +Ru 1.37416832 3.94547926 12.30403985 +Ru 4.11510102 3.95150352 12.31313186 +Ru 6.81041222 3.94876443 12.30476574 +Ru 2.73100501 6.31217562 12.29048085 +Ru 5.47849471 6.30003213 12.27117861 +Ru 8.18368507 6.30991163 12.30838185 +Ru -0.02111587 0.03318037 14.37601827 +Ru 2.71358622 0.01243202 14.46670399 +Ru 5.45019154 0.00725558 14.37388472 +Ru 1.38324187 2.39960493 14.35736409 +Ru 4.06216674 2.33361267 14.37976874 +Ru 6.79593557 2.43800993 14.48075921 +Ru 2.72319164 4.73372893 14.37427166 +Ru 5.41950725 4.73140354 14.72508494 +Ru 8.25447462 4.73592959 14.40151785 +C 5.38034556 2.90800364 17.39845874 +C 7.58742529 3.50898158 16.27972325 +C 6.14937173 3.44529922 16.21355849 +H 5.8615372 1.99715804 17.77850384 +H 4.33635992 2.67800913 17.17399558 +H 5.3981452 3.64671985 18.21054748 +H 8.04835455 4.55472998 16.32458964 +H 8.12757567 2.90214199 17.01421787 +C 1.79901007 -0.53507245 17.49461631 +C 1.41063252 -0.56542456 16.04996233 +C 2.97077742 -0.11266178 17.98160294 +H 1.02949777 -0.85933352 18.19783255 +H 0.42121516 0.11126889 16.14626361 +H 0.57882688 -1.72772079 16.07908732 +H 3.15432799 -0.09738653 19.05009985 +H 3.7699253 0.22224644 17.33041914 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 214, +label = "CC(O)[Pt] + OC[Pt] <=> CC(O)=[Pt] + CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.77256e-13,'m^2/(molecule*s)'), n=1.52513, Ea=(112.539,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03377, dn = +|- 0.00427866, dEa = +|- 0.0269469 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {8,S} {14,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {10,S} {15,S} +9 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01577195 1.57238494 12.30363189 +Ru 2.72589425 1.5678043 12.31780904 +Ru 5.46797792 1.57664286 12.32535235 +Ru 1.35397356 3.91539633 12.3279122 +Ru 4.09837052 3.92084613 12.28686923 +Ru 6.81293359 3.92058902 12.29688308 +Ru 2.72667563 6.29295419 12.28650936 +Ru 5.44705178 6.29203519 12.28871273 +Ru 8.18764923 6.29230604 12.31716505 +Ru 0.00623915 -0.06572845 14.36196644 +Ru 2.73478311 -0.0100377 14.36455537 +Ru 5.43353218 -0.0427205 14.37987939 +Ru 1.39218495 2.32406246 14.42017082 +Ru 4.05941349 2.31714157 14.38277381 +Ru 6.79151032 2.30405489 14.70611928 +Ru 2.74422903 4.7128187 14.37801022 +Ru 5.47035152 4.68702908 14.45532703 +Ru 8.22294064 4.74216669 14.39751308 +O 7.5633285 4.49889152 16.60742045 +C 5.38624307 3.79199368 17.46984009 +C 6.21932668 3.9105049 16.19478154 +H 4.49923168 3.18251929 17.28769268 +H 5.0485146 4.78289472 17.78914169 +H 5.95842992 3.34916398 18.2959315 +H 6.70278718 2.47615452 16.35983991 +H 7.40877965 5.38885371 16.97361882 +O 8.9743206 2.07758461 16.88190405 +C 7.6960981 1.45933327 16.6988428 +H 7.85912279 0.3902383 16.46977258 +H 7.13212398 1.42138172 17.64748588 +H 8.79458877 3.01400333 17.04366347 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 215, +label = "CCC[Pt] + CC(O)[Pt] <=> CC(O)=[Pt] + CCC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.31244e-17,'m^2/(molecule*s)'), n=1.6767, Ea=(91.5137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06531, dn = +|- 0.00815121, dEa = +|- 0.0513361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *1 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {13,S} {19,S} +13 *4 C u0 p0 c0 {12,S} {14,S} {15,S} {20,S} +14 C u0 p0 c0 {13,S} {16,S} {17,S} {18,S} +15 *3 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *1 X u0 p0 c0 +13 O u0 p2 c0 {15,S} {19,S} +14 C u0 p0 c0 {15,S} {16,S} {17,S} {18,S} +15 *4 C u0 p0 c0 {13,S} {14,S} {20,D} +16 H u0 p0 c0 {14,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {15,D} + +54 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01505631 1.57511208 12.30616864 +Ru 2.72809463 1.56945386 12.31623093 +Ru 5.47294712 1.57795941 12.3107351 +Ru 1.34586358 3.9350146 12.30116053 +Ru 4.10434505 3.93621026 12.30161991 +Ru 6.82553215 3.92709569 12.28898333 +Ru 2.72745099 6.32185737 12.29529447 +Ru 5.46186482 6.30331773 12.3181831 +Ru 8.18899398 6.29620265 12.27139134 +Ru 0.02623498 -0.00073417 14.39012208 +Ru 2.76533479 0.01485293 14.36893074 +Ru 5.50937804 0.02097552 14.46637635 +Ru 1.37904079 2.38417053 14.39539624 +Ru 4.02331113 2.37995806 14.37780818 +Ru 6.7537683 2.37241599 14.82277573 +Ru 2.71525375 4.69793505 14.36259356 +Ru 5.46639761 4.71648156 14.39066337 +Ru 8.24624534 4.75647768 14.36278142 +C 7.1955138 4.09186049 17.90839655 +C 6.3843114 4.90849924 18.92200356 +C 6.33471527 3.72534591 16.67796585 +H 8.07784565 4.65692445 17.59047682 +H 7.56404565 3.16898855 18.36961304 +H 6.02551138 5.84301834 18.47868344 +H 6.99297653 5.16061942 19.79378433 +H 5.51481991 4.3446485 19.27401446 +H 5.45508501 3.18482708 17.00873903 +H 6.00126617 4.73502278 16.29810956 +O 7.6782314 0.17065711 16.58325808 +C 5.50613884 0.78422772 17.4443159 +C 6.36244526 0.75690394 16.1873799 +H 4.52791482 1.22972218 17.25825299 +H 6.00254576 1.31098947 18.2687487 +H 5.32854545 -0.2464296 17.78005292 +H 7.56818221 3.152339 16.03730479 +H 7.51622814 -0.72347827 16.94377592 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 216, +label = "[Pt]=CCC#[Pt] + O=[Pt] <=> O[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.08805e-07,'m^2/(molecule*s)'), n=0.598202, Ea=(133.067,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02231, dn = +|- 0.00284264, dEa = +|- 0.0179029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 O u0 p2 c0 {10,D} +10 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 O u0 p2 c0 {9,S} {10,S} +9 *3 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00549924 1.5514304 12.2664353 +Ru 2.70175703 1.57173267 12.28033647 +Ru 5.48198007 1.56935652 12.28271863 +Ru 1.3663213 3.94728554 12.31624813 +Ru 4.07644528 3.96116573 12.27719994 +Ru 6.80270018 3.93706206 12.32821541 +Ru 2.7313011 6.30176285 12.30388843 +Ru 5.45179424 6.29090901 12.35985863 +Ru 8.1962793 6.30293262 12.31903698 +Ru -0.03328605 0.05736941 14.38895829 +Ru 2.71210142 0.03155978 14.41650607 +Ru 5.44060237 0.04949583 14.4997271 +Ru 1.28833287 2.34463837 14.36009574 +Ru 4.04852778 2.24173721 14.34288625 +Ru 6.85173471 2.40294863 14.45475122 +Ru 2.6661173 4.74797477 14.49691996 +Ru 5.49662704 4.75297271 14.52590102 +Ru 8.21947201 4.71472624 14.40693608 +C 4.99856022 3.49220349 16.68959271 +C 6.37873854 3.45443274 16.14530644 +C 4.02975082 3.80914014 15.5932959 +H 4.8541108 3.97456717 17.66084653 +H 4.72198646 2.15241886 16.68205831 +H 7.15587918 3.70082011 16.87357772 +O 4.33712558 1.0539341 16.00142005 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 217, +label = "CN=[Pt] + CC#[Pt] <=> CC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88015e-10,'m^2/(molecule*s)'), n=1.55491, Ea=(151.697,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01719, dn = +|- 0.00219588, dEa = +|- 0.0138296 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,T} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0203791 1.59589902 12.30937863 +Ru 2.73010118 1.57284705 12.29367615 +Ru 5.47720158 1.5827002 12.3194463 +Ru 1.34873815 3.94253954 12.29287186 +Ru 4.11274145 3.94380534 12.29597992 +Ru 6.81882419 3.93915473 12.27655426 +Ru 2.72969936 6.32400187 12.28778589 +Ru 5.46308693 6.29337596 12.26675882 +Ru 8.19030451 6.29209342 12.2726709 +Ru -0.00139786 0.04391055 14.45382406 +Ru 2.72572337 0.0697806 14.34784807 +Ru 5.45174908 -0.00603648 14.47719552 +Ru 1.41943482 2.37279325 14.38194863 +Ru 4.03025329 2.36690664 14.38401486 +Ru 6.74299607 2.34040657 14.91921027 +Ru 2.7245825 4.68609154 14.37166041 +Ru 5.35919294 4.83786422 14.44885058 +Ru 8.27744627 4.78994539 14.44925193 +N 6.82555583 4.3549837 15.72773322 +C 6.7010263 3.51330661 16.82411686 +H 7.6103154 3.2554927 17.36669559 +H 5.84385473 3.71643209 17.47191725 +H 5.85267247 2.39396427 16.30129105 +C 6.8807203 0.16528118 17.32332431 +C 6.85703684 0.47851915 15.85080076 +H 5.93396576 0.42779759 17.81109558 +H 7.04513498 -0.90687868 17.46758463 +H 7.69279964 0.69961148 17.82985737 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 218, +label = "CC[Pt] + O=CC=[Pt] <=> CC=[Pt] + O=CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43893e-09,'m^2/(molecule*s)'), n=1.59956, Ea=(72.4342,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03221, dn = +|- 0.00408424, dEa = +|- 0.0257224 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,D} +10 *1 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *2 X u0 p0 c0 {10,D} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *3 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {9,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00218301 1.57142773 12.27760473 +Ru 2.73310015 1.57044898 12.31818518 +Ru 5.46876763 1.57201247 12.30634313 +Ru 1.35988609 3.93098331 12.30538157 +Ru 4.11124575 3.94634388 12.30422949 +Ru 6.82546798 3.94118695 12.30152627 +Ru 2.73383931 6.31836783 12.30605303 +Ru 5.46749387 6.30631602 12.2726401 +Ru 8.18507911 6.3077346 12.30850377 +Ru 0.01645622 -0.00244012 14.42628512 +Ru 2.72279362 -0.03515766 14.37439475 +Ru 5.44401373 -0.04831051 14.4333004 +Ru 1.3843702 2.3845131 14.37711935 +Ru 4.07007028 2.37046583 14.40253885 +Ru 6.84746637 2.37834235 14.58824222 +Ru 2.71489231 4.71681429 14.36234533 +Ru 5.47021437 4.66472259 14.43950616 +Ru 8.22345927 4.73143694 14.37328151 +C 5.77854341 3.94667087 17.44774788 +C 5.51521233 3.34974822 16.05665384 +H 4.93062217 4.57496595 17.73439855 +H 6.67608441 4.56769437 17.44314254 +H 5.8911802 3.17075108 18.21518829 +H 4.64384205 2.61742165 16.25654312 +H 6.67497203 2.33141325 16.25588768 +O 5.86282 -0.19659947 16.53464871 +C 7.07799007 0.16202914 16.80393514 +C 7.77327329 1.2354141 16.17526242 +H 7.56243066 -0.35222753 17.64509081 +H 8.62407533 1.61636453 16.7475999 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 219, +label = "C=C(C)[Pt] + C=C=C[Pt] <=> C=C=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.40193e-06,'m^2/(molecule*s)'), n=0.14737, Ea=(87.5447,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02425, dn = +|- 0.00308724, dEa = +|- 0.0194433 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {12,D} {13,S} {16,S} +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {10,D} {11,D} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,D} {14,S} {15,S} +12 C u0 p0 c0 {11,D} {13,D} +13 *4 C u0 p0 c0 {12,D} {16,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {13,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00035425 1.56729838 12.29543795 +Ru 2.72851957 1.56590508 12.3233795 +Ru 5.46558077 1.57087908 12.28662461 +Ru 1.37586202 3.93857335 12.29930975 +Ru 4.11013749 3.95312295 12.31030162 +Ru 6.81548453 3.93881272 12.32025134 +Ru 2.7439772 6.3165941 12.29437518 +Ru 5.47406587 6.30917073 12.26283953 +Ru 8.19016198 6.30735443 12.31880908 +Ru -0.05153527 0.03097187 14.48257759 +Ru 2.79337481 0.04503718 14.47431851 +Ru 5.45156324 0.00703751 14.38567919 +Ru 1.38592616 2.39466843 14.36239663 +Ru 4.06697372 2.34047533 14.37093427 +Ru 6.81105526 2.43406625 14.51777197 +Ru 2.71113415 4.7278031 14.36739504 +Ru 5.42226736 4.69572687 14.55532708 +Ru 8.25923275 4.72264574 14.39616407 +C 5.21040255 2.94237813 17.3570315 +C 7.50200315 3.52497121 16.31854104 +C 6.06220938 3.48184037 16.22505388 +H 5.68567368 2.06678964 17.80651923 +H 4.20335915 2.65853613 17.03738985 +H 5.10162953 3.70442331 18.14027178 +H 7.98156326 4.55552379 16.34645214 +H 8.01957625 2.89666497 17.04418767 +C 4.05403026 7.12735787 17.80742578 +C 4.47573057 6.95992417 16.55041151 +C 5.51829983 6.43713015 15.77986843 +H 4.68058706 6.83930512 18.64881465 +H 3.08161819 7.54148274 18.03897024 +H 5.66791329 5.03011466 16.20117552 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 220, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + CC(=O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.72868e-06,'m^2/(molecule*s)'), n=0.132637, Ea=(30.7513,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05472, dn = +|- 0.00686391, dEa = +|- 0.0432287 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00428501 1.56904051 12.28878186 +Ru 2.72524909 1.58676599 12.30256125 +Ru 5.46452136 1.56965992 12.31539386 +Ru 1.36821499 3.95230325 12.30287398 +Ru 4.08094042 3.94901837 12.29448514 +Ru 6.81086371 3.93327828 12.30849968 +Ru 2.73000171 6.31068356 12.2929598 +Ru 5.44994246 6.30354097 12.31578054 +Ru 8.18861036 6.30757883 12.28107671 +Ru 0.02889629 0.03447949 14.37519926 +Ru 2.72259758 0.02379478 14.38424494 +Ru 5.47249428 0.01787363 14.54931951 +Ru 1.33406465 2.34642847 14.37178066 +Ru 4.05955093 2.28334446 14.42890942 +Ru 6.83448447 2.41865078 14.44581565 +Ru 2.71487037 4.74997855 14.47888415 +Ru 5.55535946 4.73721761 14.46554485 +Ru 8.22541475 4.7382126 14.37572668 +C 4.91167402 3.74689792 16.87283865 +C 6.32770082 3.55071477 16.22993695 +C 4.07958039 3.90244154 15.62512206 +H 4.59586608 2.90862416 17.51034218 +H 4.88465752 4.65527181 17.48794031 +H 7.12493993 3.99011303 16.83688757 +O 6.28966632 1.09511557 17.23161201 +C 5.36448873 -1.00635627 17.50247591 +C 5.76432535 0.13340962 16.57357992 +H 5.06324283 -1.90493302 16.96819803 +H 6.20529213 -1.24215398 18.16341988 +H 4.53328136 -0.65923189 18.12793231 +H 6.4585421 2.14219956 16.54281846 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 221, +label = "CC=[Pt] + vacantX <=> C[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.35067e-06,'m^2/(molecule*s)'), n=0.445372, Ea=(86.9105,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.10133, dn = +|- 0.0124348, dEa = +|- 0.0783142 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *4 X u0 p0 c0 +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00777429 1.57456531 12.31723075 +Ru 2.72842297 1.57925488 12.30981507 +Ru 5.46530302 1.5747828 12.31799009 +Ru 1.35320423 3.93379132 12.30273352 +Ru 4.105922 3.93393687 12.30462695 +Ru 6.8245456 3.94279635 12.28239865 +Ru 2.72853479 6.30293159 12.2895826 +Ru 5.46163953 6.29685912 12.31465829 +Ru 8.18541327 6.29771386 12.31344921 +Ru 0.01455141 -0.03245004 14.38137911 +Ru 2.7274827 0.04166038 14.37903832 +Ru 5.4418144 -0.03211822 14.38231337 +Ru 1.39823537 2.33934866 14.38014764 +Ru 4.05941308 2.33988249 14.38148984 +Ru 6.82410765 2.34907709 14.49526595 +Ru 2.72940327 4.72315543 14.39129388 +Ru 5.39455059 4.75474842 14.45581318 +Ru 8.25712399 4.75732433 14.46038866 +C 6.84933299 2.388587 16.82518241 +C 6.8369787 3.98424566 15.73172851 +H 5.92868202 2.59714374 17.3636905 +H 6.8984189 1.30959446 16.62395988 +H 7.73689199 2.66590447 17.38789276 +H 6.78177217 4.58744455 16.64470829 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 222, +label = "C=C(C)[Pt] + CC(=O)[Pt] <=> C=C(C)C(C)=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.069e-11,'m^2/(molecule*s)'), n=-0.0571198, Ea=(74.6544,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01833, dn = +|- 0.00234058, dEa = +|- 0.0147409 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.02201047 1.56855662 12.26781274 +Ru 2.72454837 1.58213944 12.29958976 +Ru 5.46427202 1.594411 12.30758142 +Ru 1.35919163 3.93809192 12.33059431 +Ru 4.08093371 3.94249013 12.28269425 +Ru 6.81325377 3.93613817 12.31262351 +Ru 2.73329197 6.31107602 12.29544841 +Ru 5.44807173 6.29662413 12.32140228 +Ru 8.19063968 6.32357913 12.30950592 +Ru -0.03740644 0.00083461 14.43941447 +Ru 2.74381344 0.03944159 14.36635524 +Ru 5.42778835 0.00996344 14.37066369 +Ru 1.34358837 2.40499436 14.46285881 +Ru 4.05097828 2.35720495 14.37649263 +Ru 6.83308306 2.37722659 14.46147285 +Ru 2.74599942 4.72949605 14.38146061 +Ru 5.49012398 4.72368303 14.463275 +Ru 8.175795 4.78736348 14.38703212 +C 5.66012897 2.38531767 17.45219585 +C 6.72095421 4.43997098 16.33706227 +C 6.54025213 2.99889096 16.38769652 +H 6.03884078 2.64526848 18.449326 +H 5.61827503 1.29897826 17.36751534 +H 4.64204027 2.78075991 17.37998864 +H 6.2205838 5.06938623 17.08158624 +H 7.80021926 4.77820998 16.34515753 +O 8.06053945 0.71619627 16.39372612 +C 8.95725117 2.61534365 17.49088224 +C 8.1938581 2.04156586 16.27812111 +H 9.1076767 3.69097071 17.45306358 +H 8.42232249 2.34921679 18.40979385 +H 9.93757123 2.13363783 17.52607206 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 223, +label = "CCC[Pt] + CN=[Pt] <=> CCC=[Pt] + CN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.15384e-09,'m^2/(molecule*s)'), n=-0.179132, Ea=(141.254,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.07198, dn = +|- 0.00895526, dEa = +|- 0.0564 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 *1 N u0 p1 c0 {13,S} {17,D} +13 C u0 p0 c0 {12,S} {14,S} {15,S} {16,S} +14 H u0 p0 c0 {13,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} +17 *2 X u0 p0 c0 {12,D} +products: +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 *3 C u0 p0 c0 {8,S} {16,S} {17,D} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 *5 X u0 p0 c0 {10,D} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00777815 1.57789941 12.28190636 +Ru 2.73304691 1.57600953 12.33710192 +Ru 5.46420222 1.57366952 12.30288114 +Ru 1.35305386 3.93651987 12.3065036 +Ru 4.11819489 3.94523149 12.30096618 +Ru 6.8297555 3.92753008 12.31422979 +Ru 2.73604024 6.32268061 12.2955479 +Ru 5.47638621 6.31374656 12.25282796 +Ru 8.18368963 6.31428636 12.29564207 +Ru -0.00825543 0.02008241 14.40954197 +Ru 2.70773759 -0.01372836 14.37297128 +Ru 5.50463579 -0.02063044 14.45669644 +Ru 1.37155997 2.40641616 14.40678398 +Ru 4.04069309 2.40434132 14.43175141 +Ru 6.79327403 2.42677112 14.70818392 +Ru 2.70030418 4.70476819 14.36528121 +Ru 5.46818579 4.68535968 14.41056882 +Ru 8.24158558 4.77422534 14.38812612 +C 5.83861518 4.19344494 17.35475794 +C 5.54702617 3.45774258 18.66811225 +C 5.50291447 3.44230936 16.05185791 +H 5.2700594 5.13260428 17.3582232 +H 6.8917345 4.489595 17.31808493 +H 4.49848075 3.14914171 18.72553493 +H 5.74740322 4.11862127 19.51559999 +H 6.17042347 2.57093143 18.78585417 +H 4.63803993 2.72987556 16.31864134 +H 7.54481881 1.79210355 16.08374838 +N 6.92546889 0.58189134 15.91068056 +C 6.85277653 0.16421685 17.32475108 +H 7.72712158 0.51946739 17.88171814 +H 5.9428699 0.54253134 17.79655694 +H 6.83358361 -0.92725687 17.35522639 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 224, +label = "[Pt]CCC#[Pt] + C$[Pt] <=> [Pt]=CCC#[Pt] + C#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.11198e-08,'m^2/(molecule*s)'), n=0.770547, Ea=(108.078,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04294, dn = +|- 0.00541734, dEa = +|- 0.0341182 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +10 *1 C u0 p0 c0 {11,Q} +11 *2 X u0 p0 c0 {10,Q} +products: +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,T} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *3 C u0 p0 c0 {4,S} {9,S} {10,D} +6 C u0 p0 c0 {4,S} {11,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {5,D} +11 X u0 p0 c0 {6,T} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00431987 1.57521495 12.28119263 +Ru 2.71811195 1.59330425 12.31491791 +Ru 5.48213141 1.59707314 12.34815579 +Ru 1.35719012 3.94013356 12.31576681 +Ru 4.08081558 3.93968916 12.26242003 +Ru 6.80748127 3.92686041 12.29967791 +Ru 2.72663084 6.31034283 12.29337326 +Ru 5.44699282 6.30811712 12.28978769 +Ru 8.19244888 6.30938188 12.30611605 +Ru 0.00626852 -0.08265637 14.44058233 +Ru 2.77673516 -0.01483129 14.3631844 +Ru 5.42008744 -0.02816182 14.38519679 +Ru 1.3942009 2.38693006 14.46350964 +Ru 4.06348002 2.27406073 14.45276511 +Ru 6.77330475 2.36973661 14.69944694 +Ru 2.71061044 4.74242959 14.49805674 +Ru 5.53338352 4.73962697 14.43475177 +Ru 8.21074686 4.77375454 14.37777707 +C 4.93521495 3.79245877 16.88912775 +C 6.29125481 3.85501972 16.16295163 +C 4.06883106 3.88757401 15.65043634 +H 4.7668972 2.8836417 17.48612332 +H 4.80038448 4.66068653 17.54854661 +H 7.13332617 4.17457703 16.7884694 +H 6.92101747 1.67220797 16.1836367 +C 8.33073485 1.45417291 15.56555252 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 225, +label = "C=C(C)[Pt] + CC=C[Pt] <=> C=C(C)C=CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.14192e-09,'m^2/(molecule*s)'), n=0.665729, Ea=(59.3013,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03387, dn = +|- 0.00429155, dEa = +|- 0.0270281 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {13,S} {14,S} {15,S} +11 C u0 p0 c0 {10,S} {12,D} {16,S} +12 *2 C u0 p0 c0 {11,D} {17,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01218025 1.57299288 12.33322223 +Ru 2.72753159 1.57259901 12.32202924 +Ru 5.4711536 1.58050769 12.30043563 +Ru 1.3724723 3.93751398 12.30489942 +Ru 4.09751317 3.94273331 12.29614712 +Ru 6.81649689 3.94420539 12.30841107 +Ru 2.74391563 6.32351485 12.30000923 +Ru 5.46703788 6.31250906 12.2537742 +Ru 8.2012808 6.32037695 12.31834179 +Ru 0.01985355 -0.0095399 14.51901425 +Ru 2.76153085 0.02407327 14.40755598 +Ru 5.47031978 0.03814725 14.38109193 +Ru 1.40017258 2.38019162 14.37499077 +Ru 4.06384378 2.35670427 14.37815406 +Ru 6.84936215 2.4436974 14.48203861 +Ru 2.71521681 4.71342263 14.35952334 +Ru 5.40345812 4.6881826 14.47063788 +Ru 8.24393344 4.72879502 14.38535474 +C 5.1654199 3.55999254 17.53656363 +C 7.35632175 3.93828809 16.33304219 +C 5.93668614 4.17971711 16.38950997 +H 5.5966017 2.58142691 17.76760777 +H 4.1069487 3.42471964 17.32016727 +H 5.26579511 4.17892129 18.43693438 +H 7.81028289 3.29910776 17.09407414 +H 8.00740388 4.88081216 16.28678577 +C 3.20196603 6.14594429 17.43816639 +C 4.36668445 6.75776982 16.68769644 +C 5.4828944 6.04100466 16.08849349 +H 2.80783387 5.24655645 16.95878864 +H 3.50163105 5.88517966 18.46279152 +H 2.38205185 6.86911541 17.50637953 +H 4.69474723 7.68904395 17.15598281 +H 6.46847478 6.53028928 16.33940091 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 226, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.23107e-07,'m^2/(molecule*s)'), n=-0.109391, Ea=(56.1658,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01921, dn = +|- 0.00245166, dEa = +|- 0.0154405 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01291668 1.57440004 12.31723857 +Ru 2.73170854 1.5686106 12.32367728 +Ru 5.46219854 1.58629742 12.29283096 +Ru 1.36751667 3.9336275 12.30632627 +Ru 4.09250413 3.94290267 12.30412349 +Ru 6.81247566 3.93997578 12.29645772 +Ru 2.73320619 6.31526263 12.29787831 +Ru 5.4539291 6.3018653 12.30735385 +Ru 8.18422919 6.31414442 12.3070702 +Ru -0.04907885 0.02540802 14.38310111 +Ru 2.73869347 -0.02072767 14.43849423 +Ru 5.48323667 0.02261557 14.3738187 +Ru 1.38675221 2.34987572 14.37116918 +Ru 4.07029198 2.35624259 14.37054769 +Ru 6.83184793 2.45896055 14.52800145 +Ru 2.71437427 4.73612454 14.36725298 +Ru 5.37142918 4.69609694 14.56003213 +Ru 8.25829683 4.73136632 14.3808556 +C 5.37382684 2.98363376 17.46150288 +C 7.55031478 3.63521685 16.30538607 +C 6.10960009 3.77184326 16.38668691 +H 5.66380908 1.9304013 17.44203058 +H 4.29146885 3.03490622 17.35439601 +H 5.63858352 3.39996728 18.44014569 +H 8.04372977 2.9609738 17.00937965 +H 8.12961554 4.6133028 16.33870476 +O 0.47312981 -1.52254475 17.37223213 +O 2.38314988 -0.63983137 16.53248585 +C 1.50731547 -1.58703772 16.452005 +H 0.56909486 -0.67270839 17.8378624 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 227, +label = "O=C(O)[Pt] + C[Pt] <=> C=[Pt] + O=CO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.91537e-09,'m^2/(molecule*s)'), n=0.652868, Ea=(110.281,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01505, dn = +|- 0.00192409, dEa = +|- 0.0121179 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {6,S} +products: +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *4 C u0 p0 c0 {8,S} {9,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {7,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00514429 1.57440213 12.32134026 +Ru 2.73192232 1.56662425 12.28337956 +Ru 5.43940231 1.5739223 12.32480408 +Ru 1.36402526 3.93279155 12.29990729 +Ru 4.08718622 3.91645817 12.30563342 +Ru 6.80890319 3.93275875 12.29015326 +Ru 2.72901496 6.29724947 12.30481215 +Ru 5.45773412 6.30565643 12.28076534 +Ru 8.1827002 6.31130336 12.30680299 +Ru -0.05055303 -0.03496298 14.3681382 +Ru 2.68333689 -0.09008222 14.44469 +Ru 5.48922743 -0.046272 14.38389718 +Ru 1.3461712 2.35930644 14.40351885 +Ru 4.10257268 2.34355169 14.68666916 +Ru 6.84618811 2.35917257 14.40273292 +Ru 2.6940799 4.75742265 14.37750471 +Ru 5.44366581 4.72317984 14.43265099 +Ru 8.1982809 4.75554998 14.36957178 +O 4.61875638 4.05417529 17.27687897 +O 6.51761279 3.04780003 16.46831978 +C 5.27584734 3.37554768 16.25451274 +H 5.2911828 4.29023897 17.95049165 +C 2.60337346 1.39657471 15.85312784 +H 2.83195917 0.99669577 16.85298853 +H 1.70109432 2.11525015 16.17677149 +H 4.6169699 2.16208369 16.24425295 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 228, +label = "CC[Pt] + [Pt]C#N <=> CC=[Pt] + C#N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.59872e-11,'m^2/(molecule*s)'), n=1.64465, Ea=(62.565,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01939, dn = +|- 0.00247475, dEa = +|- 0.0155859 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 X u0 p0 c0 {2,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00627816 1.58339017 12.29369373 +Ru 2.73816085 1.5704167 12.30827262 +Ru 5.45514742 1.58094479 12.27620312 +Ru 1.37680588 3.94035716 12.32618588 +Ru 4.12172332 3.94667128 12.32888259 +Ru 6.80860176 3.93475643 12.29330521 +Ru 2.73446457 6.30119439 12.2941971 +Ru 5.46401811 6.29594366 12.27733009 +Ru 8.18479658 6.30115315 12.31912425 +Ru -0.05587153 0.03949974 14.40188705 +Ru 2.76740526 0.04778033 14.41836881 +Ru 5.4719632 0.01812082 14.37329715 +Ru 1.41354596 2.37352883 14.38275022 +Ru 4.07736545 2.34710664 14.38058584 +Ru 6.83506611 2.33448298 14.43799923 +Ru 2.7215529 4.71434517 14.38511234 +Ru 5.46498211 4.69735283 14.72274466 +Ru 8.22605099 4.71148177 14.40708774 +C 6.65108026 3.2022297 17.35313588 +C 6.9194422 3.70981471 15.93555433 +H 5.74859897 2.59016998 17.38643723 +H 6.53238815 4.03628692 18.05617686 +H 7.49509831 2.59250689 17.69488763 +H 7.85569082 4.42171963 16.16474018 +H 4.92340938 5.21718336 16.34873337 +N 1.36559037 0.36811602 16.36228166 +C 1.28250499 -0.78092064 15.85903135 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 229, +label = "C=C(C)[Pt] + C[Pt] <=> C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.01839e-08,'m^2/(molecule*s)'), n=0.358263, Ea=(46.4131,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02831, dn = +|- 0.00359709, dEa = +|- 0.0226544 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00405244 1.5715843 12.2951215 +Ru 2.72824832 1.57343416 12.31445956 +Ru 5.46164187 1.57784669 12.28347494 +Ru 1.36842465 3.94117646 12.29861669 +Ru 4.10839026 3.95175708 12.30443199 +Ru 6.80979562 3.94569301 12.315731 +Ru 2.73566454 6.31361752 12.29414293 +Ru 5.46962265 6.30377721 12.27256913 +Ru 8.18816807 6.30669735 12.31516101 +Ru -0.01581271 0.01763906 14.40908547 +Ru 2.75062195 0.03708494 14.44836689 +Ru 5.46360798 0.00242862 14.37375751 +Ru 1.38336099 2.39258341 14.3571159 +Ru 4.061529 2.33874694 14.36637471 +Ru 6.80784631 2.43049083 14.50346866 +Ru 2.71000873 4.73062114 14.36795359 +Ru 5.41486494 4.7163724 14.63448401 +Ru 8.2477228 4.73015235 14.40496388 +C 5.24227202 2.74014967 17.33463086 +C 7.49349495 3.4905645 16.33368015 +C 6.05537339 3.38958823 16.22919834 +H 5.70846068 1.79621723 17.63513199 +H 4.21229812 2.52747092 17.03303905 +H 5.20182729 3.39525784 18.21532073 +H 7.94260035 4.52797831 16.37388568 +H 8.02515431 2.86445778 17.05275833 +C 5.55165178 6.44605045 15.94662419 +H 6.10587637 6.53504617 16.89102046 +H 4.50798415 6.82953982 16.27386075 +H 5.44620052 4.88325527 16.29074558 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 230, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> CC#[Pt] + [Pt]=CCC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.41104e-07,'m^2/(molecule*s)'), n=0.315955, Ea=(88.2475,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02735, dn = +|- 0.00347626, dEa = +|- 0.0218934 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,T} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01952384 1.58629098 12.25201762 +Ru 2.73037683 1.58336811 12.27323657 +Ru 5.46295692 1.60555918 12.30256043 +Ru 1.36235058 3.93040153 12.26145995 +Ru 4.10725203 3.94848311 12.32929992 +Ru 6.83596089 3.940099 12.27312542 +Ru 2.73715341 6.30487923 12.29903983 +Ru 5.4600851 6.29260479 12.33048378 +Ru 8.17769972 6.30066265 12.30158595 +Ru 0.03336791 0.0048878 14.46308419 +Ru 2.76799647 0.05288254 14.38385805 +Ru 5.41203236 -0.01330021 14.37411894 +Ru 1.43364556 2.33903271 14.3523049 +Ru 4.13526911 2.32932861 14.50918543 +Ru 6.84649842 2.22743956 14.44505245 +Ru 2.7092623 4.73921808 14.48575271 +Ru 5.42595614 4.76520681 14.66062178 +Ru 8.28694135 4.76375516 14.45976118 +C 5.99697505 3.5592447 16.56370297 +C 5.41409728 2.25744381 16.13787009 +C 7.06797873 3.84610677 15.65474053 +H 5.9836301 3.91536963 17.60164338 +H 5.26313347 1.50686832 16.91754962 +C 3.56474948 5.91656893 17.34559825 +C 3.80567588 5.71037336 15.86299052 +H 4.41923649 6.40331621 17.82992149 +H 2.69260501 6.56208301 17.47376766 +H 3.35517469 4.97165285 17.86077649 +H 5.00765217 4.74301143 16.27827815 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 231, +label = "CCO[Pt] + C[Pt] <=> C=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.47597e-05,'m^2/(molecule*s)'), n=-0.396776, Ea=(110.599,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01455, dn = +|- 0.00186086, dEa = +|- 0.0117197 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 *4 C u0 p0 c0 {12,S} {13,S} {14,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {11,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00456403 1.57955188 12.31191014 +Ru 2.73025153 1.5812008 12.31778029 +Ru 5.46280695 1.57590689 12.31177784 +Ru 1.3689759 3.93213464 12.30216266 +Ru 4.08972325 3.93971992 12.28949553 +Ru 6.82568741 3.93340027 12.29409268 +Ru 2.72896062 6.30075057 12.29859688 +Ru 5.45650093 6.31091106 12.30791892 +Ru 8.18807218 6.30852191 12.30907463 +Ru -0.0280882 0.00856447 14.38175209 +Ru 2.72437762 -0.03502777 14.4339461 +Ru 5.48083609 -0.01107397 14.3779174 +Ru 1.36949831 2.36223267 14.38795909 +Ru 4.07620045 2.35178268 14.38822493 +Ru 6.80489092 2.34013966 14.44259818 +Ru 2.7413143 4.73128493 14.38176088 +Ru 5.47890594 4.78851683 14.39052473 +Ru 8.21021241 4.75715712 14.39867355 +O 6.14956512 2.81448194 16.44430774 +C 6.58230075 2.19848959 17.67235825 +C 5.72678672 2.71469886 18.82387336 +H 6.47356283 1.11471737 17.55747498 +H 7.6482471 2.41271073 17.83381306 +H 5.85628063 3.7912551 18.96038728 +H 4.67098291 2.51831831 18.619712 +H 5.99623826 2.21512704 19.75811016 +C 6.7261754 5.34488749 16.05534649 +H 6.47135462 6.11926158 16.79036082 +H 7.76423286 4.99861001 16.37331325 +H 6.23326594 4.09408923 16.38476626 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 232, +label = "OCC#[Pt] + vacantX <=> OCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.48872e-10,'m^2/(molecule*s)'), n=-0.104176, Ea=(34.3885,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0142, dn = +|- 0.00181607, dEa = +|- 0.0114376 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {3,T} +8 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {8,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 +8 *3 X u0 p0 c0 {3,T} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00130924 1.57784977 12.30126283 +Ru 2.73896115 1.56966685 12.26928798 +Ru 5.45215852 1.56951061 12.27219693 +Ru 1.35798108 3.93721846 12.30648632 +Ru 4.09472736 3.93181451 12.29389742 +Ru 6.83283629 3.93674631 12.30862567 +Ru 2.72853323 6.31504878 12.31749538 +Ru 5.45952688 6.31539659 12.31553226 +Ru 8.189985 6.30297147 12.31681138 +Ru -0.00284763 -0.02141393 14.41975046 +Ru 2.72192389 0.0071117 14.38788203 +Ru 5.46410059 0.0052431 14.38916471 +Ru 1.39893098 2.4058251 14.48232968 +Ru 4.09006463 2.37596588 14.38096424 +Ru 6.78005966 2.41455814 14.49115752 +Ru 2.74513128 4.73703757 14.38495741 +Ru 5.44337666 4.73980823 14.38476449 +Ru 8.18907901 4.73919373 14.43680971 +O 8.6098192 1.04778228 17.69928868 +C 8.17986574 2.36779424 17.33343272 +C 8.19029255 2.53557356 15.83214678 +H 7.16697919 2.46731031 17.73194094 +H 8.81452742 3.14020193 17.79059246 +H 9.49031774 0.90818821 17.31352872 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 233, +label = "CCC[Pt] + O=C(O)[Pt] <=> CCCC(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.73223e-13,'m^2/(molecule*s)'), n=0.982049, Ea=(142.908,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02334, dn = +|- 0.002973, dEa = +|- 0.0187239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} +12 O u0 p2 c0 {14,S} {15,S} +13 O u0 p2 c0 {14,D} +14 *2 C u0 p0 c0 {12,S} {13,D} {16,S} +15 H u0 p0 c0 {12,S} +16 *4 X u0 p0 c0 {14,S} +products: +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01694286 1.5864876 12.31157232 +Ru 2.72942904 1.57488515 12.31665232 +Ru 5.47403763 1.57380807 12.31682418 +Ru 1.34787648 3.93086667 12.2975233 +Ru 4.09841392 3.93264186 12.29330533 +Ru 6.83173454 3.93311804 12.28760826 +Ru 2.71991876 6.30456489 12.29876415 +Ru 5.45924598 6.29987587 12.3169754 +Ru 8.18935462 6.29463787 12.31496022 +Ru 0.03142403 -0.03136124 14.36409178 +Ru 2.72661765 -0.01051994 14.3755489 +Ru 5.46089689 -0.04408325 14.42087585 +Ru 1.37314737 2.37313156 14.39294675 +Ru 4.05284954 2.35653681 14.37395657 +Ru 6.81962995 2.3346861 14.66799173 +Ru 2.73147347 4.69952871 14.36480339 +Ru 5.46600704 4.7534645 14.35633275 +Ru 8.2008264 4.70554538 14.39109869 +C 5.75877236 2.61747113 18.33870377 +C 4.60880014 3.41686875 18.97050694 +C 5.73630243 2.79589976 16.80980199 +H 6.71794251 2.9625391 18.73143753 +H 5.64368364 1.56299075 18.6011126 +H 4.68521179 4.48271969 18.73428696 +H 4.63130145 3.31044841 20.0580291 +H 3.63716927 3.06367611 18.61365009 +H 4.71914829 2.5163218 16.47809465 +H 5.93672566 3.85433747 16.59895041 +O 7.97023386 1.27751516 17.22277115 +O 6.12150726 0.19121862 16.49752731 +C 6.88368687 1.22753649 16.36906239 +H 7.91801359 0.49012149 17.79774474 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 234, +label = "[Pt]CCC#[Pt] + O=C[Pt] <=> [Pt]=CCC#[Pt] + C=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.81614e-06,'m^2/(molecule*s)'), n=-0.200694, Ea=(60.966,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04134, dn = +|- 0.0052192, dEa = +|- 0.0328704 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *1 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *5 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01609825 1.58291496 12.29985958 +Ru 2.71104392 1.595107 12.30546115 +Ru 5.47719094 1.5857983 12.33134884 +Ru 1.36218883 3.93744894 12.33856985 +Ru 4.07414519 3.94601599 12.26724334 +Ru 6.81129303 3.94005837 12.27651454 +Ru 2.71669215 6.30123197 12.27427033 +Ru 5.43660506 6.31264119 12.27298534 +Ru 8.19093142 6.30467396 12.32143276 +Ru 0.00802887 0.03651296 14.44575312 +Ru 2.74856068 0.00604515 14.35944408 +Ru 5.43685295 -0.00809503 14.3920661 +Ru 1.34267568 2.3397688 14.44227704 +Ru 4.05857356 2.29351446 14.43710648 +Ru 6.76171944 2.35505221 14.61652124 +Ru 2.7129524 4.76156145 14.4973036 +Ru 5.51480248 4.75959593 14.40838108 +Ru 8.17790987 4.73952963 14.39937686 +C 5.01279587 3.84491759 16.83960339 +C 6.37288475 3.8361906 16.08328409 +C 4.08119342 3.9000864 15.64270586 +H 4.86121332 2.9669528 17.48491728 +H 4.91277273 4.73904109 17.4701885 +H 7.2222251 4.13255917 16.7172015 +H 6.32800211 1.59731299 16.00194593 +O 9.1753232 1.72437147 16.55032848 +C 8.40315904 0.74548917 16.30781484 +H 7.83058168 0.35791807 17.17113932 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 235, +label = "C=C=C=[Pt] + vacantX <=> C=C=C=[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.45834e-08,'m^2/(molecule*s)'), n=1.01571, Ea=(47.977,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00766, dn = +|- 0.000982966, dEa = +|- 0.0061907 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 {3,D} +7 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *2 C u0 p0 c0 {2,D} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 *3 X u0 p0 c0 {3,D} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00100583 1.57121021 12.29275896 +Ru 2.73252881 1.57677258 12.31551064 +Ru 5.46273587 1.57939177 12.3021011 +Ru 1.35487288 3.93361812 12.31502244 +Ru 4.10196191 3.9396393 12.30109812 +Ru 6.8219067 3.9472107 12.29166271 +Ru 2.73778008 6.30524648 12.29107758 +Ru 5.45541564 6.31912247 12.27470858 +Ru 8.18475242 6.29395252 12.31965956 +Ru 0.00874386 -0.04478855 14.38272218 +Ru 2.73233909 0.00059533 14.37771692 +Ru 5.45707077 -0.02907512 14.37983204 +Ru 1.36978914 2.3492518 14.38377334 +Ru 4.06460829 2.34481287 14.40381789 +Ru 6.83628005 2.28716637 14.49238672 +Ru 2.71366213 4.72358814 14.38278969 +Ru 5.42496619 4.75056113 14.48455068 +Ru 8.2265456 4.74184576 14.41666003 +C 6.79538528 2.09118616 17.82733388 +C 6.57230782 2.60290475 16.60950115 +C 6.03212188 3.61056979 15.87742043 +H 6.47359633 2.62715637 18.71553709 +H 7.30321052 1.1453228 17.96613321 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 236, +label = "[Pt]C=CC=[Pt] + C[Pt] <=> [Pt]C=CC#[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.14795e-06,'m^2/(molecule*s)'), n=0.335434, Ea=(204.79,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03754, dn = +|- 0.004748, dEa = +|- 0.0299028 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00562993 1.57934923 12.28053183 +Ru 2.75002089 1.58556585 12.32226384 +Ru 5.45654637 1.58941965 12.29896006 +Ru 1.36040489 3.9394669 12.3123368 +Ru 4.1107823 3.92469071 12.31000466 +Ru 6.82574374 3.93505025 12.29495667 +Ru 2.73241947 6.31260429 12.30586766 +Ru 5.47124618 6.30847868 12.28940281 +Ru 8.18942264 6.31975681 12.26679583 +Ru -0.01331444 -0.01176668 14.36896438 +Ru 2.72520717 -0.03889889 14.35687946 +Ru 5.46690902 -0.05543759 14.37578079 +Ru 1.34692617 2.3395195 14.35925875 +Ru 3.99890792 2.32569903 14.69198313 +Ru 6.89320541 2.33067943 14.53549749 +Ru 2.71326498 4.77587474 14.37703126 +Ru 5.46373159 4.76362035 14.45802869 +Ru 8.2256606 4.72963546 14.4645817 +C 6.29463864 4.04074495 16.54088166 +C 5.49611833 3.15113044 15.79389667 +C 7.66901726 3.69548438 16.12862116 +H 6.01290963 4.61935621 17.4214602 +H 4.37818006 2.61379541 16.37108524 +H 8.38541076 3.42264187 16.90762484 +C 3.13464101 1.96799761 16.90729621 +H 2.95325623 2.86574172 17.5032628 +H 3.70265883 1.22548472 17.47007074 +H 2.17266967 1.53017989 16.63328467 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 237, +label = "CN=[Pt] + O=C=C=[Pt] <=> CN=C=C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40914e-12,'m^2/(molecule*s)'), n=1.25264, Ea=(205.976,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02222, dn = +|- 0.00283109, dEa = +|- 0.0178301 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *3 C u0 p0 c0 {9,D} {10,D} +9 C u0 p0 c0 {7,D} {8,D} +10 *4 X u0 p0 c0 {8,D} +products: +1 *1 X u0 p0 c0 +2 O u0 p2 c0 {6,D} +3 *2 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *4 X u0 p0 c0 + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01200932 1.58620029 12.30699707 +Ru 2.72851261 1.58075151 12.2967357 +Ru 5.46254674 1.57457943 12.31334219 +Ru 1.35680709 3.95851513 12.29740619 +Ru 4.09359576 3.95057296 12.31114239 +Ru 6.82367829 3.95343984 12.29376126 +Ru 2.74196109 6.30592101 12.27566735 +Ru 5.46577454 6.29409146 12.31326517 +Ru 8.19729499 6.30396598 12.29013036 +Ru 0.1143273 0.08244495 14.43247837 +Ru 2.75691856 0.02154153 14.38431199 +Ru 5.45731597 0.00852179 14.48872767 +Ru 1.3446467 2.37630502 14.38336941 +Ru 4.08673096 2.31961425 14.38370679 +Ru 6.81148096 2.41828904 14.38019668 +Ru 2.73767654 4.63283074 14.49361796 +Ru 5.45016261 4.73182482 14.54091069 +Ru 8.16028454 4.73352926 14.38017245 +N 4.10848255 4.78606649 16.03378196 +C 4.13727949 4.4658604 17.46354033 +H 4.79874116 5.16550517 17.98409237 +H 3.13509447 4.52972924 17.89534156 +H 4.51990297 3.4504369 17.59766856 +O -2.57533719 -0.1370882 17.62458739 +C -2.16359447 -0.30959496 16.50771879 +C -1.09930671 -0.8325196 15.73098025 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 238, +label = "CN=[Pt] + C=C=C=[Pt] <=> CN=C=C=C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.06534e-06,'m^2/(molecule*s)'), n=0.0681051, Ea=(191.407,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01012, dn = +|- 0.00129696, dEa = +|- 0.00816822 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative_Double +reactants: +1 *2 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *4 X u0 p0 c0 {9,D} +products: +1 *1 X u0 p0 c0 +2 *2 N u0 p1 c0 {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *4 X u0 p0 c0 + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00127782 1.57435621 12.31009147 +Ru 2.71625669 1.57878815 12.30850639 +Ru 5.45568464 1.57744047 12.29631778 +Ru 1.36661254 3.94756604 12.29840094 +Ru 4.08821614 3.95223982 12.29960078 +Ru 6.82403796 3.95047347 12.30778354 +Ru 2.7326219 6.29998372 12.29324024 +Ru 5.47002975 6.30185902 12.27482661 +Ru 8.19645276 6.28975081 12.31008337 +Ru -0.01441508 -0.00563346 14.46447571 +Ru 2.8346688 0.06798552 14.44207897 +Ru 5.47821902 0.01751238 14.38540226 +Ru 1.35090387 2.4067748 14.38022625 +Ru 4.07188349 2.36526194 14.38324338 +Ru 6.81655624 2.3180387 14.37893019 +Ru 2.6963124 4.72331731 14.38228684 +Ru 5.47298755 4.63753054 14.48370848 +Ru 8.18095837 4.72559693 14.53209196 +N 6.84123949 4.77055363 16.02918849 +C 6.8843086 4.36735867 17.43424814 +H 7.5084446 5.06597389 18.00402306 +H 5.87855331 4.34601027 17.86157423 +H 7.3266762 3.36857003 17.51294203 +C 4.16405309 6.90183941 17.73286028 +C 4.62072899 6.72376007 16.48734049 +C 5.70552072 6.26591848 15.74483105 +H 3.18345117 7.32326665 17.91869959 +H 4.76801746 6.64382519 18.59911643 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 239, +label = "CCC[Pt] + CC=C[Pt] <=> CCC=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.45279e-14,'m^2/(molecule*s)'), n=1.48296, Ea=(59.1092,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04009, dn = +|- 0.00506395, dEa = +|- 0.0318926 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {20,S} +12 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 *4 C u0 p0 c0 {11,S} {19,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {13,D} + +54 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00298273 1.56997922 12.27435281 +Ru 2.7294371 1.5746255 12.33227192 +Ru 5.46880188 1.58333181 12.28564278 +Ru 1.3612041 3.93633572 12.30298647 +Ru 4.10252672 3.96116037 12.31709519 +Ru 6.81008281 3.94447744 12.30645134 +Ru 2.7411061 6.31374691 12.31117174 +Ru 5.46176753 6.30070585 12.25730218 +Ru 8.1786762 6.30820494 12.30781905 +Ru -0.05229251 0.04484577 14.47446443 +Ru 2.73356258 0.01517901 14.42360108 +Ru 5.42912064 -0.0249041 14.37020172 +Ru 1.3291164 2.41538465 14.36437415 +Ru 4.08099764 2.35628604 14.40928827 +Ru 6.76171655 2.39050949 14.42737976 +Ru 2.65959958 4.72939903 14.3762436 +Ru 5.44345973 4.70825303 14.6467107 +Ru 8.23481543 4.73533512 14.37125316 +C 6.5182231 3.02475677 17.38914064 +C 5.97337062 3.83819056 18.57151712 +C 5.70692681 3.066233 16.07954499 +H 7.54713589 3.33548961 17.18259513 +H 6.56249011 1.97113651 17.68495951 +H 6.03143886 4.91246443 18.3803931 +H 6.5667009 3.63121444 19.46614599 +H 4.93245926 3.5836401 18.78915119 +H 4.66729914 2.68110875 16.35618799 +H 5.34943355 4.77036027 16.27745911 +C 3.25869131 6.16488395 17.46538033 +C 4.2733483 6.95174417 16.66605631 +C 5.36960165 6.37775882 15.91978658 +H 3.08337692 5.16767598 17.05032904 +H 3.60189466 6.04620438 18.50261295 +H 2.29513903 6.68041646 17.49591336 +H 4.52225532 7.90829001 17.12623749 +H 6.4001339 6.8154 16.25497761 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 240, +label = "CC(O)[Pt] + CC(=O)[Pt] <=> CC(O)=[Pt] + CC=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.06204e-18,'m^2/(molecule*s)'), n=1.73402, Ea=(98.1932,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04551, dn = +|- 0.00573335, dEa = +|- 0.0361085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {3,S} +8 O u0 p2 c0 {9,S} {15,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {16,S} +10 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 *5 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01458578 1.56792386 12.2807324 +Ru 2.72592321 1.57506344 12.29272107 +Ru 5.44605101 1.56919261 12.30239101 +Ru 1.39006899 3.93823446 12.3194594 +Ru 4.09167197 3.9374765 12.27015304 +Ru 6.83100135 3.9530619 12.2831053 +Ru 2.74332273 6.30075077 12.3235572 +Ru 5.47235065 6.31155886 12.31024025 +Ru 8.18052046 6.30606758 12.31636242 +Ru -0.03015734 0.04085803 14.42037452 +Ru 2.76069992 -0.03829408 14.75575088 +Ru 5.47504087 0.02392228 14.38728341 +Ru 1.37142888 2.37132143 14.47308621 +Ru 4.15363727 2.39287528 14.36687977 +Ru 6.79043143 2.3423562 14.33463242 +Ru 2.78891133 4.75669708 14.37565712 +Ru 5.51613659 4.73438977 14.44972087 +Ru 8.24179327 4.71898899 14.37376259 +O 7.68898676 4.83505657 16.55081705 +C 5.57955217 5.59870598 17.43638654 +C 6.38210151 5.45451257 16.15640489 +H 4.63151596 6.10527642 17.26940308 +H 6.14666929 6.13749024 18.20592324 +H 5.35929744 4.59779204 17.83127595 +H 7.14346091 7.48646858 16.30877581 +H 7.50568331 3.94708791 16.91451504 +O 0.73752438 1.31755449 16.33288013 +C 2.6941478 2.21598544 17.41107807 +C 2.06358939 1.48645957 16.23032084 +H 2.56711497 1.6217676 18.32409009 +H 3.75976502 2.38838427 17.24768277 +H 2.19323372 3.17731588 17.55182986 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 241, +label = "C=CC=[Pt] + NC#[Pt] <=> C=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.75847e-09,'m^2/(molecule*s)'), n=0.570741, Ea=(92.5412,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02318, dn = +|- 0.00295212, dEa = +|- 0.0185924 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {13,D} +8 C u0 p0 c0 {6,D} {11,S} {12,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {11,S} {12,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {5,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01225561 1.56983222 12.30803364 +Ru 2.73919697 1.56791847 12.31815707 +Ru 5.46517396 1.5680766 12.30040674 +Ru 1.35856801 3.94706743 12.30757572 +Ru 4.10912211 3.93741801 12.31725388 +Ru 6.82098229 3.93941568 12.27373761 +Ru 2.73234751 6.30441506 12.28626602 +Ru 5.4586896 6.30806956 12.28875112 +Ru 8.17903154 6.29232397 12.28183715 +Ru 0.016609 0.00227187 14.39055654 +Ru 2.73140289 0.02619661 14.37741208 +Ru 5.4879438 -0.02127045 14.48800673 +Ru 1.41353324 2.36023799 14.36659913 +Ru 4.05040822 2.37043252 14.38077434 +Ru 6.88675052 2.33597272 14.52437297 +Ru 2.70670573 4.70357786 14.37177582 +Ru 5.44125307 4.74564888 14.51176014 +Ru 8.21247576 4.70396142 14.41660113 +C 5.76794372 4.31705222 16.61019714 +C 5.57948535 5.73123041 16.57032176 +C 7.02806224 3.6616474 16.2726654 +H 4.97013687 3.69818814 17.0176919 +H 4.67247669 6.15233793 16.99468832 +H 6.45779687 6.37165005 16.69087568 +H 7.95419301 4.25312328 16.50398983 +N 6.63625744 1.24939939 17.18640111 +C 6.38051228 0.9616566 15.94094856 +H 6.24134094 0.70754491 17.95370774 +H 7.01186142 2.47795323 17.05456876 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 242, +label = "OC#[Pt] + vacantX <=> OC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.43251e-09,'m^2/(molecule*s)'), n=0.929444, Ea=(27.7831,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00908, dn = +|- 0.00116519, dEa = +|- 0.00733834 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} +5 *3 X u0 p0 c0 +products: +1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 *3 X u0 p0 c0 {2,T} + +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00338075 1.58568282 12.31332773 +Ru 2.73049995 1.57732112 12.31567557 +Ru 5.45746523 1.58568797 12.31255516 +Ru 1.37566458 3.9375313 12.27034256 +Ru 4.08368002 3.93729964 12.26877661 +Ru 6.82358215 3.94450058 12.30553585 +Ru 2.73064509 6.29601309 12.29654703 +Ru 5.46657055 6.3001956 12.306802 +Ru 8.18269188 6.30129302 12.30724568 +Ru -0.01232405 0.01147776 14.38672363 +Ru 2.73036539 0.03058368 14.42404551 +Ru 5.47456023 0.01045418 14.38691299 +Ru 1.35472178 2.37222052 14.38766621 +Ru 4.10683508 2.37131089 14.38701667 +Ru 6.8268164 2.33437182 14.40366497 +Ru 2.73056758 4.7475266 14.3833225 +Ru 5.43671599 4.75920595 14.49242525 +Ru 8.21178283 4.76141026 14.49308236 +O 6.78312333 5.0222926 17.19482346 +C 6.81852705 4.9729255 15.86420158 +H 7.6887649 5.03863985 17.55812901 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 243, +label = "[Pt]=CCC#[Pt] + OC=[Pt] <=> [Pt]CCC#[Pt] + O=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.23311e-07,'m^2/(molecule*s)'), n=-0.0651662, Ea=(33.9543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05035, dn = +|- 0.00632858, dEa = +|- 0.0398572 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 X u0 p0 c0 {2,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00442588 1.57114252 12.28881751 +Ru 2.72260486 1.58770971 12.3001273 +Ru 5.46494551 1.56955824 12.31778165 +Ru 1.36729102 3.95263221 12.30526521 +Ru 4.07941234 3.94828434 12.29488919 +Ru 6.81031697 3.93223386 12.30997398 +Ru 2.73095595 6.30780727 12.28945781 +Ru 5.44879836 6.30327785 12.31597781 +Ru 8.1847306 6.30272881 12.27691068 +Ru 0.02451718 0.0374474 14.37195806 +Ru 2.72080355 0.02611908 14.38104438 +Ru 5.46416417 0.03023152 14.51856878 +Ru 1.33009358 2.34953678 14.37497971 +Ru 4.05497125 2.2958077 14.42886122 +Ru 6.8331695 2.42342882 14.45748929 +Ru 2.70402695 4.75738459 14.48932894 +Ru 5.55142175 4.74264925 14.45991897 +Ru 8.22589316 4.7400819 14.38352932 +C 4.91649989 3.80126157 16.87309757 +C 6.3331868 3.55410102 16.2406908 +C 4.07656296 3.91333863 15.62624846 +H 4.59409159 2.99233825 17.54393387 +H 4.89928538 4.73223341 17.45298644 +H 7.14044623 4.00570959 16.8298565 +O 6.19349622 1.08904565 17.25674755 +C 5.72496366 0.18038232 16.4939182 +H 5.41147757 -0.71121543 17.06790145 +H 6.41867688 2.14410346 16.60737507 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 244, +label = "[Pt]=CCC#[Pt] + C=[Pt] <=> C[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.92128e-07,'m^2/(molecule*s)'), n=0.473518, Ea=(103.313,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0227, dn = +|- 0.00289253, dEa = +|- 0.0182171 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {8,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00626905 1.55757773 12.26966079 +Ru 2.71451326 1.57690824 12.29620741 +Ru 5.47612377 1.58397881 12.2980462 +Ru 1.36674942 3.94167517 12.3091412 +Ru 4.07933231 3.95711031 12.26470626 +Ru 6.80384424 3.93187714 12.32250956 +Ru 2.73834379 6.29819483 12.30725892 +Ru 5.44798884 6.29713924 12.32747003 +Ru 8.18418752 6.30104932 12.31011009 +Ru -0.01149063 0.05106045 14.37914815 +Ru 2.73150162 0.01804376 14.41705814 +Ru 5.45126892 -0.00086951 14.43087564 +Ru 1.29813615 2.34416992 14.36547639 +Ru 4.06652055 2.23848202 14.40237365 +Ru 6.84094473 2.39885185 14.48085024 +Ru 2.6875408 4.73254311 14.48828122 +Ru 5.52240007 4.75584146 14.5039581 +Ru 8.22295364 4.71472142 14.39362694 +C 5.00190383 3.59678891 16.73004231 +C 6.36966812 3.5173584 16.15941385 +C 4.05815754 3.8557608 15.60351456 +H 4.87515616 4.15240983 17.6662896 +H 4.63048054 2.31738082 16.82934195 +H 7.16577564 3.78494635 16.86054297 +C 4.21401505 1.03171734 16.126454 +H 3.35926599 0.69401329 16.73495031 +H 5.13636122 0.50842273 16.4958951 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 245, +label = "C=C=C=[Pt] + C[Pt] <=> C=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.88529e-08,'m^2/(molecule*s)'), n=0.531462, Ea=(90.6038,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01273, dn = +|- 0.00163018, dEa = +|- 0.0102668 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *1 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 *3 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00519279 1.57790896 12.31145473 +Ru 2.72829732 1.56454763 12.29915769 +Ru 5.45643989 1.5747918 12.28679564 +Ru 1.35963905 3.93056945 12.3029212 +Ru 4.119404 3.92926903 12.30634191 +Ru 6.8269155 3.93775394 12.28940573 +Ru 2.74666896 6.3168134 12.31244782 +Ru 5.4704035 6.31150596 12.23682359 +Ru 8.18428851 6.30787569 12.31974993 +Ru -0.02858657 0.01537491 14.43016275 +Ru 2.68627739 -0.03972259 14.37170306 +Ru 5.4662815 -0.0536332 14.41766057 +Ru 1.39645923 2.383207 14.38567878 +Ru 4.03470544 2.35887322 14.48271133 +Ru 6.88195219 2.34711021 14.71086054 +Ru 2.70434287 4.70726269 14.37572201 +Ru 5.48538633 4.70514326 14.44167376 +Ru 8.22348605 4.73228384 14.38450198 +C 3.9064674 2.42258793 17.790342 +C 4.41070288 2.70910491 16.58946468 +C 5.42137842 3.30620421 15.86352115 +H 4.39276795 2.77871871 18.6953704 +H 3.00386363 1.83518174 17.90642942 +C 6.96923546 0.6517295 15.97031983 +H 7.48448382 0.69407132 16.9355939 +H 5.92904065 0.26161902 16.2890959 +H 6.85143836 3.0450196 16.22477979 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 246, +label = "C=C(C)[Pt] + O=C(O)[Pt] <=> C=C(C)C(=O)O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.14092e-07,'m^2/(molecule*s)'), n=-0.0414862, Ea=(75.93,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00193, dn = +|- 0.000248279, dEa = +|- 0.00156365 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {6,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {12,S} {13,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 *4 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00296839 1.57045067 12.30074831 +Ru 2.72768527 1.58126502 12.32632073 +Ru 5.46156107 1.58002857 12.30166773 +Ru 1.36968569 3.93944454 12.31235867 +Ru 4.10097916 3.94016316 12.29141677 +Ru 6.82450151 3.93074442 12.30525651 +Ru 2.74000661 6.30400461 12.29636486 +Ru 5.45201547 6.29520162 12.31729947 +Ru 8.1876146 6.31142073 12.30949212 +Ru 0.00473019 -0.041146 14.38316689 +Ru 2.73049118 0.02730023 14.37141728 +Ru 5.46212399 -0.01023075 14.36901533 +Ru 1.36914886 2.37528401 14.41692324 +Ru 4.07768645 2.35020154 14.37057985 +Ru 6.77281895 2.32694423 14.53717352 +Ru 2.76033117 4.74152603 14.37800666 +Ru 5.54708205 4.69740721 14.52806797 +Ru 8.22795689 4.78902494 14.38802704 +C 5.15659231 3.0947292 17.38529312 +C 6.84967114 4.70838196 16.35270993 +C 6.27931048 3.37852601 16.39209759 +H 5.57860986 2.99350852 18.39194094 +H 4.63942248 2.16055209 17.15861959 +H 4.43241478 3.91186118 17.38685449 +H 6.45330401 5.46121005 17.03511959 +H 7.9704648 4.7758841 16.39718628 +O 8.82036861 2.57904573 16.62821134 +O 7.14443262 1.14679918 17.29486472 +C 7.42386123 2.07487386 16.53746798 +H 9.25757762 1.98057698 17.26239048 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 247, +label = "[Pt]CCC#[Pt] + vacantX <=> [Pt]CCC#[Pt] + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.28893e-06,'m^2/(molecule*s)'), n=0.0632972, Ea=(54.2781,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01158, dn = +|- 0.00148306, dEa = +|- 0.00934029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Diffusion +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 {3,T} +10 *3 X u0 p0 c0 +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {10,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 *3 X u0 p0 c0 {3,T} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00012249 1.5702136 12.32034781 +Ru 2.73378997 1.583739 12.322237 +Ru 5.46064476 1.58898979 12.3151067 +Ru 1.3483535 3.93689396 12.27411993 +Ru 4.08508312 3.94188221 12.28573157 +Ru 6.81372986 3.9423037 12.2908976 +Ru 2.737888 6.29871507 12.29940988 +Ru 5.44967663 6.29569203 12.30353876 +Ru 8.18841548 6.29463319 12.2913229 +Ru 0.013868 0.00638551 14.41068688 +Ru 2.75629992 0.02176323 14.37894393 +Ru 5.45769129 0.01231333 14.38149423 +Ru 1.37351898 2.35698865 14.37896623 +Ru 4.10025148 2.32270867 14.40917304 +Ru 6.84159459 2.35091483 14.38708021 +Ru 2.70400453 4.75348533 14.48518046 +Ru 5.55722667 4.75028321 14.59633439 +Ru 8.24379308 4.73670187 14.38241859 +C 4.63984089 4.65713369 17.19890717 +C 6.09591291 4.48729835 16.731875 +C 4.02157 4.77848738 15.85002387 +H 4.24087323 3.80366584 17.76312757 +H 4.47333943 5.55985714 17.79912022 +H 6.77416459 5.26418179 17.08298957 +H 6.50203113 3.49900071 16.95261553 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 248, +label = "CC=[Pt] + OC#[Pt] <=> CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.66193e-10,'m^2/(molecule*s)'), n=1.32522, Ea=(95.9555,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02594, dn = +|- 0.0032997, dEa = +|- 0.0207814 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {4,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00031324 1.57513469 12.30793366 +Ru 2.71919776 1.56948562 12.30610266 +Ru 5.4671158 1.5759129 12.29203814 +Ru 1.37176391 3.9431177 12.31930465 +Ru 4.09981402 3.95216887 12.30762197 +Ru 6.81907058 3.94285265 12.29057096 +Ru 2.73732672 6.30375594 12.28713428 +Ru 5.45366189 6.3061328 12.29930079 +Ru 8.1919381 6.30044874 12.31841533 +Ru -0.0422526 0.02075937 14.48432686 +Ru 2.79988766 0.05392188 14.44821017 +Ru 5.49457143 0.01749203 14.38301835 +Ru 1.40873453 2.38691708 14.37855616 +Ru 4.06907661 2.34558466 14.37899328 +Ru 6.83734942 2.37713265 14.45912976 +Ru 2.73507374 4.71269795 14.38225309 +Ru 5.49291648 4.65217388 14.50767566 +Ru 8.23883878 4.71391531 14.40987976 +C 6.66384397 2.95636235 17.38968586 +C 6.82549143 3.8073242 16.10073243 +H 6.6390049 3.60209093 18.27654842 +H 5.73328404 2.38824804 17.3609865 +H 7.49342601 2.25503956 17.51003256 +H 7.80852583 4.39493431 16.28267867 +O 5.6423853 6.05984949 16.94590532 +C 5.44795842 6.37259884 15.70740472 +H 6.09796686 4.94762262 16.63870378 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 249, +label = "CCC[Pt] + CC=[Pt] <=> CCC=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.70929e-13,'m^2/(molecule*s)'), n=1.49208, Ea=(73.17,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05003, dn = +|- 0.00628971, dEa = +|- 0.0396124 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *5 X u0 p0 c0 {2,S} +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *1 C u0 p0 c0 {12,S} {17,S} {18,D} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *2 X u0 p0 c0 {13,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *3 C u0 p0 c0 {9,S} {17,S} {18,D} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 *5 X u0 p0 c0 {11,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00232085 1.59653251 12.2889821 +Ru 2.73071625 1.57705039 12.32176493 +Ru 5.47335192 1.58759627 12.30610272 +Ru 1.35101286 3.94578915 12.31587592 +Ru 4.11436024 3.94767378 12.29002862 +Ru 6.82307842 3.93664819 12.30620666 +Ru 2.72430439 6.32771451 12.2939208 +Ru 5.46352812 6.31012112 12.29242906 +Ru 8.18918734 6.31288438 12.28488244 +Ru 0.0120718 0.0064915 14.39049046 +Ru 2.77002215 0.0209443 14.37169405 +Ru 5.53770819 0.0556321 14.46571303 +Ru 1.40348015 2.40697101 14.39189493 +Ru 4.04287768 2.36823954 14.38238334 +Ru 6.83855327 2.42643276 14.78841778 +Ru 2.73271318 4.71120695 14.36588822 +Ru 5.48989892 4.69394241 14.4301392 +Ru 8.26359558 4.7804989 14.39176788 +C 6.86352925 4.63519989 17.22008179 +C 7.09420133 3.96138641 18.58257439 +C 6.0158684 3.8414169 16.22212239 +H 6.36813179 5.6028312 17.38520315 +H 7.84552253 4.89470891 16.79099037 +H 6.14087814 3.69760947 19.04151123 +H 7.61064219 4.64237226 19.26654874 +H 7.6897466 3.05580491 18.48879817 +H 5.17570812 3.37684077 16.76324267 +H 7.49509796 2.01742316 16.23568723 +C 6.20494472 0.46327067 17.47110502 +C 6.7881627 0.6626729 16.06442668 +H 6.89515249 0.80339271 18.2491579 +H 5.25922356 0.99197843 17.58444015 +H 6.01941378 -0.60319876 17.62847848 +H 7.83813961 0.13766236 16.20797689 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 250, +label = "C=C(C)[Pt] + C[Pt] <=> C=C(C)C + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.0163081,'m^2/(molecule*s)'), n=-1.38072, Ea=(113.427,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01699, dn = +|- 0.00217098, dEa = +|- 0.0136728 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +10 *2 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {10,S} +products: +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01519682 1.57927652 12.31350514 +Ru 2.72184815 1.57228052 12.31484203 +Ru 5.44800318 1.58534283 12.30327144 +Ru 1.36415641 3.94393438 12.29427015 +Ru 4.10288633 3.94755197 12.32213125 +Ru 6.80355163 3.94363579 12.29752965 +Ru 2.7264533 6.2990867 12.27883906 +Ru 5.45289411 6.29084276 12.30668686 +Ru 8.17261407 6.29112871 12.29788136 +Ru -0.01734992 0.03289493 14.3646419 +Ru 2.73280286 0.03647785 14.37654944 +Ru 5.45384288 -0.0006984 14.36554892 +Ru 1.36194791 2.35792634 14.37042726 +Ru 4.04786277 2.33490318 14.37500967 +Ru 6.79322287 2.32790222 14.40089516 +Ru 2.69538311 4.73161315 14.37134295 +Ru 5.38813839 4.73399996 14.69312801 +Ru 8.17986459 4.71884941 14.436842 +C 6.03915961 2.85448488 17.21180805 +C 7.6778124 4.68218527 16.55309199 +C 6.36935301 4.06413059 16.33656893 +H 6.7283716 2.02208861 17.02017514 +H 5.02224681 2.48664243 17.05845636 +H 6.16305603 3.12657938 18.26915819 +H 7.67663835 5.72444884 16.87011849 +H 8.36950136 4.09336716 17.16189552 +C 4.88145077 5.3340376 16.89573152 +H 5.4997906 5.39069591 17.79225792 +H 3.96977673 4.78200155 17.10516939 +H 4.66202646 6.37598924 16.63048633 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 251, +label = "C[Pt] + [Pt]C=N <=> N=C=[Pt] + C + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.55987e-06,'m^2/(molecule*s)'), n=0.449804, Ea=(116.497,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03616, dn = +|- 0.00457669, dEa = +|- 0.0288239 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {1,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00108404 1.5728653 12.29553848 +Ru 2.73180093 1.57290495 12.30862953 +Ru 5.47540764 1.57441963 12.31367649 +Ru 1.35276084 3.93981637 12.30395808 +Ru 4.11123436 3.94193893 12.2946766 +Ru 6.8286045 3.93155827 12.30283045 +Ru 2.72864755 6.31922777 12.29857594 +Ru 5.46799417 6.30146925 12.29965662 +Ru 8.18866645 6.29804143 12.26883523 +Ru 0.05313796 -0.02026841 14.42905102 +Ru 2.75947854 0.01199408 14.36692341 +Ru 5.46850672 0.0210905 14.46419758 +Ru 1.41097213 2.38811873 14.38663899 +Ru 4.05060593 2.38425491 14.37755467 +Ru 6.785291 2.42208788 14.73181614 +Ru 2.73303064 4.69559624 14.37501127 +Ru 5.45188477 4.74365109 14.37054613 +Ru 8.23754669 4.76051034 14.38006788 +C 6.55981244 3.30845105 16.90888208 +H 7.35996899 3.14776321 17.64184149 +H 5.69218311 2.69370218 17.16554403 +H 6.29292187 4.37535471 16.90628898 +N 7.53647009 0.09423863 16.7332975 +C 6.80129336 0.65630178 15.82604027 +H 7.71654059 3.26883892 15.85267487 +H 8.15113803 0.70729736 17.27562266 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 252, +label = "CC(O)[Pt] + CC=[Pt] <=> CC(O)=[Pt] + CC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.63819e-13,'m^2/(molecule*s)'), n=1.45486, Ea=(37.0405,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01672, dn = +|- 0.00213641, dEa = +|- 0.0134551 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {11,S} {15,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {9,S} {10,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 *5 X u0 p0 c0 {11,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00773076 1.57354121 12.29390916 +Ru 2.73180961 1.57555723 12.32332164 +Ru 5.46852396 1.57958851 12.28755296 +Ru 1.35267645 3.93747333 12.29981105 +Ru 4.10291717 3.93796034 12.30549129 +Ru 6.81880665 3.94216398 12.29631945 +Ru 2.73645524 6.31214423 12.29004148 +Ru 5.43900413 6.31531828 12.27730344 +Ru 8.18998416 6.30702291 12.31323339 +Ru 0.005604 -0.00502168 14.47382249 +Ru 2.73719015 0.01533464 14.40859868 +Ru 5.48355676 -0.01985284 14.37312555 +Ru 1.3907214 2.40499262 14.3710062 +Ru 4.08670259 2.3646092 14.37377773 +Ru 6.83007028 2.34458658 14.58183248 +Ru 2.6961819 4.7030104 14.37749256 +Ru 5.44617025 4.72637943 14.47829197 +Ru 8.24355373 4.73054804 14.37169965 +O 7.84456784 2.898343 17.30177321 +C 5.76103257 1.92703915 17.49450209 +C 6.84333653 2.39320506 16.55178273 +H 4.84040028 1.67728558 16.96973692 +H 5.56236431 2.70107248 18.24459526 +H 6.10762969 1.03486474 18.03092633 +H 5.59793385 4.72516251 16.11174434 +H 8.55308902 3.22407192 16.69870562 +C 4.78727228 6.38130506 17.38690174 +C 5.35378309 6.28736831 15.96034839 +H 4.69610193 7.42871886 17.68333668 +H 3.80364057 5.91131584 17.44363559 +H 5.44902971 5.88543207 18.10829169 +H 6.45442177 6.67675642 16.16541166 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 253, +label = "CC(O)=[Pt] + NC#[Pt] <=> CC(O)[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.72221e-06,'m^2/(molecule*s)'), n=-0.562138, Ea=(103.379,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04256, dn = +|- 0.00537043, dEa = +|- 0.0338229 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {13,S} +7 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 *6 X u0 p0 c0 {6,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00200606 1.57969162 12.30694326 +Ru 2.73684854 1.57322079 12.31130328 +Ru 5.46016054 1.57946549 12.29899052 +Ru 1.36388437 3.94539592 12.30968435 +Ru 4.09476755 3.93889117 12.28183045 +Ru 6.80073991 3.95028388 12.31157818 +Ru 2.72442958 6.30001376 12.28214839 +Ru 5.45439943 6.29714229 12.32157279 +Ru 8.19264334 6.30948937 12.31379847 +Ru 0.03030873 0.05313959 14.40850928 +Ru 2.76679158 0.01021502 14.41627791 +Ru 5.43799495 0.03158401 14.48087386 +Ru 1.37743016 2.3954243 14.37809947 +Ru 4.11634601 2.3646117 14.39157596 +Ru 6.84001819 2.38853765 14.37856987 +Ru 2.74641187 4.64485818 14.43759162 +Ru 5.51987263 4.73063174 14.55609724 +Ru 8.19694499 4.68363672 14.36646287 +O 6.62990443 6.48428899 16.6441109 +C 6.2411954 4.28713462 17.64082714 +C 5.91942584 5.21218858 16.48950894 +H 5.68707813 3.35333323 17.53501397 +H 7.31129445 4.0439483 17.68818115 +H 5.95762452 4.75038332 18.59628377 +H 7.50746064 6.3412653 17.04429715 +N 3.6432231 6.5957517 16.57841312 +C 2.71265812 6.23730421 15.66981231 +H 3.47151594 7.36362108 17.2262735 +H 4.64448021 5.78223096 16.63974009 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 254, +label = "CC(O)[Pt] + NC=[Pt] <=> CC(O)=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.98422e-16,'m^2/(molecule*s)'), n=0.806624, Ea=(34.3435,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02449, dn = +|- 0.00311783, dEa = +|- 0.019636 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *1 C u0 p0 c0 {10,S} {12,S} {15,D} +12 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {11,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00441614 1.57984051 12.30875287 +Ru 2.71728165 1.57498961 12.31157221 +Ru 5.45848946 1.57092822 12.30177513 +Ru 1.3720698 3.95660477 12.28412032 +Ru 4.08743897 3.96006784 12.30793104 +Ru 6.82624712 3.95595772 12.29858485 +Ru 2.71997065 6.30562066 12.29796038 +Ru 5.45923944 6.31971122 12.30043406 +Ru 8.19287686 6.31574164 12.28242776 +Ru -0.03784819 -0.01263478 14.41318781 +Ru 2.69974852 0.08658429 14.47561348 +Ru 5.42973292 0.02715021 14.3781095 +Ru 1.37222623 2.33155968 14.45694418 +Ru 4.09919997 2.37706666 14.36807837 +Ru 6.78337949 2.40841075 14.39679634 +Ru 2.73267519 4.71760554 14.38171999 +Ru 5.49206238 4.6888354 14.43259804 +Ru 8.2168005 4.75971254 14.37154343 +O 7.79711699 4.37131974 16.63781588 +C 5.82134123 3.16826544 17.53839971 +C 6.37150415 4.04395942 16.43418279 +H 4.74344983 3.04704357 17.41231466 +H 6.01917755 3.62347097 18.51811609 +H 6.25450532 2.16585231 17.54971266 +H 5.91441907 5.03340577 16.58872168 +H 8.31520554 3.53735341 16.56803688 +N 0.49202342 0.32779451 16.50619288 +C 1.71849669 1.0593026 16.08353391 +H -0.1787687 0.90528262 17.00876326 +H 0.67661891 -0.50100385 17.06973027 +H 2.3209488 1.38958134 16.9357606 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 255, +label = "C=C(C)[Pt] + NC=[Pt] <=> NC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.89785e-12,'m^2/(molecule*s)'), n=0.772688, Ea=(59.8984,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02085, dn = +|- 0.00265831, dEa = +|- 0.016742 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {15,D} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {11,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,T} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00577437 1.57551666 12.27319897 +Ru 2.71602205 1.58418571 12.29893748 +Ru 5.46590735 1.57549959 12.30476682 +Ru 1.34806782 3.9217395 12.30382256 +Ru 4.09867634 3.93129347 12.2972814 +Ru 6.81263308 3.91789295 12.29497633 +Ru 2.71641225 6.3153018 12.29776787 +Ru 5.45015477 6.29853806 12.3116758 +Ru 8.18601918 6.31487395 12.30248035 +Ru -0.02137248 -0.00782396 14.38424138 +Ru 2.71312324 -0.0282277 14.47372137 +Ru 5.47618439 -0.02267515 14.40555481 +Ru 1.35506953 2.33955113 14.38565196 +Ru 4.04701202 2.36374601 14.37107591 +Ru 6.77454451 2.35114678 14.75091769 +Ru 2.73599002 4.71692592 14.36719909 +Ru 5.38821531 4.72325982 14.37167408 +Ru 8.21091982 4.71861339 14.41085528 +C 5.39162019 3.00415428 17.60010619 +C 7.67191415 1.93335825 16.68384687 +C 6.37777371 2.54472362 16.58080673 +H 5.169677 2.17722958 18.28943038 +H 4.4560411 3.35719929 17.16045543 +H 5.81828038 3.80237926 18.22461352 +H 8.53125493 2.5371851 16.99238967 +H 7.75349395 0.89537368 17.02213175 +N 7.86314959 6.53859142 17.30189229 +C 7.67691895 6.11497772 16.01961771 +H 8.30591053 5.95914262 18.00476254 +H 7.65728093 7.49464668 17.54726743 +H 7.81521741 4.93909341 16.15618024 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 256, +label = "[Pt]=CCC#[Pt] + NC#[Pt] <=> [Pt]CCC#[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.36671e-08,'m^2/(molecule*s)'), n=0.324626, Ea=(105.3,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06079, dn = +|- 0.00760378, dEa = +|- 0.0478884 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00434935 1.56955893 12.2952648 +Ru 2.73196838 1.57516874 12.30436987 +Ru 5.46099324 1.57236491 12.29648622 +Ru 1.36525999 3.94381371 12.30223115 +Ru 4.0854527 3.93445882 12.29692167 +Ru 6.80014585 3.94410603 12.33456657 +Ru 2.73646505 6.30510759 12.2934063 +Ru 5.45625141 6.29891741 12.30941125 +Ru 8.1951495 6.2981244 12.27291108 +Ru -0.01280866 0.02165055 14.3774841 +Ru 2.69307123 0.03430251 14.43249828 +Ru 5.51043046 0.01937068 14.47608378 +Ru 1.32559999 2.35642701 14.37025121 +Ru 4.08171211 2.31480098 14.42814025 +Ru 6.86165384 2.33758202 14.39589008 +Ru 2.72306441 4.72341488 14.46177349 +Ru 5.49604065 4.70479703 14.55750999 +Ru 8.21531827 4.65472639 14.45060577 +C 4.58551017 3.94228557 17.08355677 +C 5.94093122 4.38385569 16.55869248 +C 3.97403543 3.83238139 15.70675197 +H 4.58266338 3.00170679 17.65054615 +H 4.08769806 4.7115473 17.68922977 +H 6.81557614 3.84465901 16.94708088 +N 3.21682257 -0.47888237 16.58119679 +C 4.15845498 -0.82975327 15.67208754 +H 3.42041424 0.23170782 17.28280746 +H 2.41321439 -1.39899508 16.76194276 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 257, +label = "C=C(C)[Pt] + [Pt]C=N <=> N=C=[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.09835e-07,'m^2/(molecule*s)'), n=0.492688, Ea=(65.0829,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01046, dn = +|- 0.00134121, dEa = +|- 0.00844691 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 N u0 p1 c0 {11,D} {13,S} +11 *4 C u0 p0 c0 {10,D} {12,S} {14,S} +12 *3 H u0 p0 c0 {11,S} +13 H u0 p0 c0 {10,S} +14 *5 X u0 p0 c0 {11,S} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,D} {13,S} +12 *4 C u0 p0 c0 {11,D} {14,D} +13 H u0 p0 c0 {11,S} +14 *5 X u0 p0 c0 {12,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00959886 1.56643921 12.28291017 +Ru 2.72908191 1.56943631 12.31148836 +Ru 5.46247863 1.57379921 12.28238068 +Ru 1.37071465 3.93935877 12.30697453 +Ru 4.11305834 3.94710165 12.30812404 +Ru 6.81308596 3.94714285 12.30096648 +Ru 2.74561235 6.30510249 12.29531294 +Ru 5.46850727 6.30520183 12.28806669 +Ru 8.18838597 6.30108823 12.298293 +Ru -0.05380128 0.05166904 14.43749936 +Ru 2.74315887 0.01731833 14.46133593 +Ru 5.46156531 -0.00650817 14.36971309 +Ru 1.38220604 2.38702044 14.35706126 +Ru 4.06875707 2.33550427 14.36287292 +Ru 6.80928481 2.42495303 14.46333231 +Ru 2.71637539 4.73340501 14.37167764 +Ru 5.3942908 4.72461772 14.65661894 +Ru 8.24618763 4.7252968 14.40812511 +C 5.18514802 2.81812526 17.24839003 +C 7.48178817 3.53916006 16.28270899 +C 6.0520381 3.41185315 16.15416242 +H 5.59974321 1.86216307 17.58547468 +H 4.15747593 2.64082584 16.92109379 +H 5.13801137 3.48721049 18.11287773 +H 7.898907 4.60554012 16.32621002 +H 8.03855613 2.94304773 17.01098791 +N 5.38639318 7.1359188 17.11473759 +C 5.53518175 6.58327109 15.9529199 +H 5.0388522 5.34686949 16.14666787 +H 5.0500328 6.54846179 17.90210646 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 258, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.56807e-10,'m^2/(molecule*s)'), n=0.0969686, Ea=(148.307,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01479, dn = +|- 0.00189183, dEa = +|- 0.0119147 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} +6 O u0 p2 c0 {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 *2 C u0 p0 c0 {7,S} {11,S} {12,S} {14,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00614609 1.57026677 12.32004777 +Ru 2.74183223 1.57344394 12.31168505 +Ru 5.46005645 1.58389034 12.28211011 +Ru 1.36671083 3.93417534 12.31552017 +Ru 4.11012686 3.94696387 12.31369813 +Ru 6.81480866 3.94642779 12.31093915 +Ru 2.73725616 6.29563283 12.3026529 +Ru 5.46039513 6.29967282 12.29757265 +Ru 8.1828822 6.30050888 12.29958731 +Ru -0.05560828 0.00057782 14.40368103 +Ru 2.7814911 0.00773771 14.405811 +Ru 5.46870107 0.00027634 14.35995641 +Ru 1.36595036 2.38003398 14.36981909 +Ru 4.09177026 2.36114414 14.37692461 +Ru 6.84520931 2.34820098 14.37239722 +Ru 2.70092919 4.70803933 14.37294846 +Ru 5.46019449 4.69962587 14.65256592 +Ru 8.24308563 4.70802586 14.37053259 +O 3.66086932 3.84883659 18.04509544 +C 5.02805323 4.20048558 18.25148574 +C 5.87513549 4.14797093 16.97787143 +H 5.42625495 3.43699557 18.92885829 +H 5.1204861 5.16779977 18.75905685 +H 6.93204065 4.30723337 17.18835942 +H 5.73336743 3.14596049 16.55215013 +H 3.22599806 4.59548332 17.6076252 +O 4.34274828 6.50246317 16.72502602 +O 6.59905535 6.70177375 16.54396017 +C 5.5901914 5.98345139 16.21186979 +H 4.57617953 7.3006257 17.24218014 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 259, +label = "CC(=O)[Pt] + vacantX <=> C[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13241e-11,'m^2/(molecule*s)'), n=1.3123, Ea=(88.6333,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05767, dn = +|- 0.00722428, dEa = +|- 0.0454983 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {4,S} +products: +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00299185 1.56672642 12.31891924 +Ru 2.73487559 1.57386405 12.3213087 +Ru 5.45937285 1.58441763 12.29779016 +Ru 1.36386753 3.94554584 12.31335608 +Ru 4.10774671 3.94197433 12.31147654 +Ru 6.81428291 3.94654311 12.31235431 +Ru 2.7409888 6.29724336 12.28697808 +Ru 5.46114232 6.29898161 12.29218443 +Ru 8.17870056 6.29614789 12.29740126 +Ru -0.00358537 0.00761825 14.36836224 +Ru 2.75880684 0.02124831 14.3821825 +Ru 5.46356896 -0.01268115 14.37677453 +Ru 1.37189289 2.3632384 14.37802151 +Ru 4.06977298 2.33377247 14.38660596 +Ru 6.84419894 2.32031437 14.39389254 +Ru 2.6994636 4.72192529 14.37722144 +Ru 5.45928864 4.71392756 14.71256105 +Ru 8.22802535 4.74548135 14.38587601 +O 6.51131125 3.11440893 17.08087862 +C 5.10786748 5.28153589 17.04143746 +C 6.01905286 3.85493822 16.27874612 +H 4.52045922 6.10946551 16.63771941 +H 4.45562975 4.65937604 17.64994161 +H 5.94689614 5.68475371 17.60400634 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 260, +label = "CC#[Pt] + vacantX <=> C[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.9708e-07,'m^2/(molecule*s)'), n=0.437458, Ea=(136.889,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06578, dn = +|- 0.00820801, dEa = +|- 0.0516938 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {3,S} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00476664 1.58097029 12.31732948 +Ru 2.73123583 1.57589626 12.31163869 +Ru 5.46200709 1.58388387 12.3101936 +Ru 1.35929254 3.94227899 12.31629173 +Ru 4.10411257 3.94677187 12.31797118 +Ru 6.82977942 3.93826893 12.27347631 +Ru 2.73056878 6.30519373 12.29283971 +Ru 5.45905753 6.29504095 12.31842777 +Ru 8.18460458 6.3014861 12.30919457 +Ru -0.01050619 0.03132005 14.38676684 +Ru 2.72965342 0.05325043 14.37944248 +Ru 5.46011845 0.0025408 14.4005895 +Ru 1.41228963 2.33831497 14.38327191 +Ru 4.04957697 2.34002749 14.37958692 +Ru 6.81695343 2.28587603 14.47067352 +Ru 2.69948554 4.72262484 14.3856999 +Ru 5.39249507 4.76923309 14.51950119 +Ru 8.25764005 4.77948701 14.46739498 +C 5.46973545 4.71433617 16.87107205 +C 6.83499437 3.94089821 15.4898528 +H 4.56500624 5.32757963 16.86674085 +H 5.2749929 3.74589814 17.31937321 +H 6.27708938 5.24850294 17.36204098 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 261, +label = "[Pt]C=CC#[Pt] + CC#[Pt] <=> [Pt]C=CC=[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.08474e-11,'m^2/(molecule*s)'), n=1.53999, Ea=(114.127,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01872, dn = +|- 0.00238963, dEa = +|- 0.0150498 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,D} {9,S} {10,S} +8 C u0 p0 c0 {7,D} {11,S} {12,S} +9 *4 C u0 p0 c0 {7,S} {13,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 X u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,D} {9,S} +7 *4 C u0 p0 c0 {6,S} {10,S} {12,D} +8 C u0 p0 c0 {6,D} {11,S} {13,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01365559 1.57732719 12.31498172 +Ru 2.72386849 1.58275266 12.27806975 +Ru 5.44506233 1.58158917 12.2927017 +Ru 1.36190817 3.94163569 12.30823345 +Ru 4.09188639 3.93745209 12.29035885 +Ru 6.83378632 3.94979625 12.2872021 +Ru 2.73239477 6.30821281 12.31057741 +Ru 5.45779816 6.31740035 12.28842205 +Ru 8.18515186 6.29253434 12.32266754 +Ru 0.002207 0.00931509 14.46646657 +Ru 2.7693468 0.04671967 14.42342836 +Ru 5.47268803 -0.03476105 14.40319186 +Ru 1.42570618 2.39087471 14.38423778 +Ru 4.10109965 2.37491231 14.48506978 +Ru 6.86085919 2.33148849 14.43890612 +Ru 2.7192883 4.71312415 14.38341304 +Ru 5.45273094 4.72278369 14.459377 +Ru 8.22500078 4.71679824 14.48461152 +C 6.4216757 2.76828704 16.56005508 +C 5.37732379 1.92742902 16.05565322 +C 6.73569827 4.03107231 15.9159697 +H 7.01667942 2.44053439 17.41610752 +H 5.24555832 0.99800169 16.63606373 +C 5.82425169 6.14805569 17.09921935 +C 5.51166967 6.33614927 15.72151626 +H 6.36103075 6.92700287 17.64356863 +H 5.1401984 5.56016175 17.71245914 +H 6.80164051 5.01238512 16.75622346 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 262, +label = "OCC[Pt] + CC(=O)[Pt] <=> CC(=O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.56428e-18,'m^2/(molecule*s)'), n=1.97812, Ea=(120.21,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01085, dn = +|- 0.00139055, dEa = +|- 0.00875767 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *2 C u0 p0 c0 {10,D} {11,S} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 *3 X u0 p0 c0 +16 *4 X u0 p0 c0 + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00050287 1.57944766 12.3104566 +Ru 2.74237286 1.57277516 12.32072346 +Ru 5.45769714 1.58902584 12.288206 +Ru 1.36465737 3.93964649 12.30865719 +Ru 4.10614055 3.94927248 12.31629169 +Ru 6.81363554 3.94969151 12.29347004 +Ru 2.73536525 6.29693497 12.30482933 +Ru 5.46005246 6.29196833 12.30958743 +Ru 8.17734001 6.30393828 12.2935976 +Ru -0.04551187 0.01851646 14.3707322 +Ru 2.7509809 -0.02032198 14.41220411 +Ru 5.47839728 -0.00138597 14.35754119 +Ru 1.34495314 2.38116918 14.35959997 +Ru 4.11695757 2.38553765 14.4099758 +Ru 6.8596759 2.35196516 14.35725232 +Ru 2.6925801 4.74926683 14.36805609 +Ru 5.42561716 4.75841118 14.68324673 +Ru 8.24708161 4.72544407 14.37148095 +O 3.97843067 2.54486499 16.70399803 +C 4.94244233 3.14589268 17.62138489 +C 5.91596804 4.08790674 16.93515825 +H 5.52132358 2.33654227 18.08628061 +H 4.37404291 3.65568084 18.40459127 +H 6.49189954 4.59435591 17.71397143 +H 6.69866865 3.52648421 16.39530561 +H 3.64611911 1.70812363 17.06717781 +O 6.50263895 6.69609705 16.4902171 +C 4.3397372 6.26794471 17.36769901 +C 5.46236438 5.88670625 16.4070193 +H 3.99397727 7.27828099 17.11908636 +H 3.48918071 5.59016783 17.31603122 +H 4.73193285 6.30580232 18.39240593 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 263, +label = "O=CC[Pt] + C=[Pt] <=> O=CC=[Pt] + C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.81571e-08,'m^2/(molecule*s)'), n=0.553505, Ea=(156.213,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03658, dn = +|- 0.00462883, dEa = +|- 0.0291522 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {3,D} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *3 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00895596 1.57025006 12.3094411 +Ru 2.72729317 1.57544055 12.32539697 +Ru 5.45737228 1.56477178 12.31284027 +Ru 1.36457411 3.92385411 12.28600611 +Ru 4.0935568 3.93686743 12.30692189 +Ru 6.82573817 3.94093222 12.29014367 +Ru 2.72925787 6.30254692 12.30463318 +Ru 5.4536704 6.30760795 12.29134818 +Ru 8.18723418 6.2995548 12.29741249 +Ru -0.00337029 -0.02128894 14.38754831 +Ru 2.74219363 -0.00251804 14.42482864 +Ru 5.46264669 -0.01401895 14.39666235 +Ru 1.35846472 2.37125798 14.38650695 +Ru 4.08334989 2.3702503 14.40218793 +Ru 6.82714431 2.36809271 14.41034267 +Ru 2.71800506 4.72812687 14.38142506 +Ru 5.42260111 4.66458718 14.40122004 +Ru 8.17712081 4.77217671 14.42836533 +O 4.73492732 2.35624692 17.94870369 +C 5.82867821 3.60537989 16.20451376 +C 4.7953039 3.36075089 17.24661737 +H 6.64367243 2.82939937 16.38225125 +H 6.72570568 4.64325826 16.45273838 +H 4.08000607 4.199124 17.38633701 +C 3.58473193 -1.39746919 16.21727026 +H 2.78041988 -0.66334997 16.48584307 +H 4.38946055 -1.26433029 16.95013826 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 264, +label = "O=C(O)O[Pt] + [Pt]C=N <=> N=C=[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.76485e-09,'m^2/(molecule*s)'), n=0.205422, Ea=(129.317,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.13221, dn = +|- 0.0159983, dEa = +|- 0.100757 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 {1,S} +7 N u0 p1 c0 {8,D} {10,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {11,S} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,S} +products: +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 N u0 p1 c0 {9,D} {10,S} +9 *4 C u0 p0 c0 {8,D} {11,D} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {9,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00942453 1.56110267 12.30003132 +Ru 2.73550279 1.55818581 12.28908666 +Ru 5.46086365 1.5807633 12.28402635 +Ru 1.36311835 3.94773495 12.29831498 +Ru 4.09553345 3.93357268 12.31851987 +Ru 6.82635263 3.93787527 12.32856643 +Ru 2.74148764 6.30163478 12.28199444 +Ru 5.46089576 6.29708976 12.32459135 +Ru 8.18720669 6.30214472 12.28627338 +Ru 0.02264531 0.00522277 14.37871337 +Ru 2.72670771 0.01204738 14.37752419 +Ru 5.47953031 -0.04163488 14.51552522 +Ru 1.3707018 2.35078973 14.37032068 +Ru 4.05868468 2.3527383 14.38355932 +Ru 6.85542671 2.35142355 14.39028895 +Ru 2.73192673 4.68664861 14.37218386 +Ru 5.46417185 4.70864955 14.45358271 +Ru 8.20425098 4.70051798 14.37639787 +O 5.53239873 3.80391261 18.73291913 +O 5.81168897 2.41480376 17.04412426 +O 5.5184285 4.65602351 16.65098291 +C 5.62682179 3.63394612 17.3898305 +H 5.38348142 4.75153732 18.89696054 +N 5.39257973 -0.95550339 17.48310832 +C 5.44789775 -0.58478556 16.33333176 +H 5.44249042 2.21884295 15.75470714 +H 5.42274026 -0.42784359 18.34369629 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 265, +label = "O=CC=[Pt] + NC#[Pt] <=> O=CC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.68615e-09,'m^2/(molecule*s)'), n=0.612154, Ea=(128.312,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02108, dn = +|- 0.00268779, dEa = +|- 0.0169276 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {6,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00186927 1.56922146 12.30394596 +Ru 2.71742967 1.56666951 12.3179332 +Ru 5.45641126 1.57823293 12.29505463 +Ru 1.36323539 3.93245778 12.29865511 +Ru 4.09358021 3.94558902 12.31028027 +Ru 6.81983219 3.94376864 12.29151259 +Ru 2.73198593 6.30080505 12.30489783 +Ru 5.44773081 6.30968332 12.30072869 +Ru 8.17794866 6.30105734 12.30776482 +Ru -0.04635433 0.0174187 14.46775495 +Ru 2.75569699 0.00328281 14.43278874 +Ru 5.48270456 -0.02846547 14.37025281 +Ru 1.35635227 2.38926053 14.37248557 +Ru 4.06070314 2.34990293 14.42185902 +Ru 6.82676378 2.38282708 14.42699623 +Ru 2.68867067 4.71638566 14.37773577 +Ru 5.50011871 4.64491676 14.50828417 +Ru 8.24974765 4.73321345 14.36872168 +O 4.32068151 2.16943575 16.5623302 +C 5.48018903 2.53263225 16.9504246 +C 6.24893748 3.59091419 16.36898028 +H 5.85950963 2.02672033 17.8516728 +H 7.26440169 3.63821436 16.78524118 +N 1.50563679 -0.99667203 17.01092371 +C 1.25677831 -0.82140855 15.73782708 +H 1.32337611 -0.25726503 17.68812017 +H 1.77441423 -2.37279482 16.92589301 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 266, +label = "NC#[Pt] + OC=[Pt] <=> OC[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98528e-09,'m^2/(molecule*s)'), n=0.228501, Ea=(106.622,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03747, dn = +|- 0.00473911, dEa = +|- 0.0298468 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 O u0 p2 c0 {7,S} {9,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {7,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 O u0 p2 c0 {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {10,S} +7 H u0 p0 c0 {6,S} +8 *3 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +10 *6 X u0 p0 c0 {6,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00598702 1.5765554 12.31339362 +Ru 2.73205298 1.55008669 12.31411697 +Ru 5.45861592 1.57382185 12.29943664 +Ru 1.36250331 3.93473047 12.31251188 +Ru 4.09347589 3.93530818 12.30744108 +Ru 6.83337183 3.93652164 12.28322213 +Ru 2.72851828 6.31087802 12.31035911 +Ru 5.46657766 6.30119655 12.31840529 +Ru 8.19341668 6.30413693 12.27922718 +Ru -0.03090289 0.0236087 14.41429137 +Ru 2.69280186 0.04546703 14.52492073 +Ru 5.44758609 0.01743626 14.3903487 +Ru 1.40655792 2.38824786 14.37461331 +Ru 4.06586598 2.36227324 14.38217457 +Ru 6.81129652 2.33030649 14.47841001 +Ru 2.70058902 4.72313695 14.37798713 +Ru 5.40268825 4.72773014 14.40895089 +Ru 8.25692966 4.78561324 14.43826144 +N 6.12389342 4.59202903 16.57724702 +C 6.89849355 3.95667492 15.67219374 +H 5.55041386 4.06436854 17.23388088 +H 6.32324194 5.85644734 16.65800383 +O 0.59312531 0.11998317 16.64350277 +C 2.04351111 0.15659577 16.43991486 +H 2.50030703 0.77703758 17.21804581 +H 0.28008362 0.94620029 17.05055781 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 267, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.11816e-07,'m^2/(molecule*s)'), n=-0.0387521, Ea=(58.7383,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01356, dn = +|- 0.00173589, dEa = +|- 0.0109326 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 N u0 p1 c0 {9,T} +9 *2 C u0 p0 c0 {8,T} {10,S} +10 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *2 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00203456 1.57465297 12.311315 +Ru 2.74491412 1.57387056 12.30157651 +Ru 5.46383797 1.58050576 12.29042143 +Ru 1.3670627 3.93427121 12.31705609 +Ru 4.10173279 3.95010179 12.3255144 +Ru 6.82459928 3.95944707 12.32295885 +Ru 2.73745211 6.29550143 12.31334838 +Ru 5.46245968 6.3035483 12.28219042 +Ru 8.19762503 6.2951407 12.29460169 +Ru -0.04178449 0.05833979 14.41119208 +Ru 2.79106149 0.0463508 14.42195718 +Ru 5.46103311 0.02769231 14.36896225 +Ru 1.36138578 2.36847154 14.38295137 +Ru 4.12778483 2.33100235 14.36531948 +Ru 6.82578402 2.36969274 14.37009456 +Ru 2.70525685 4.70177296 14.43471066 +Ru 5.48128339 4.69849509 14.56685566 +Ru 8.20959163 4.71416108 14.37568154 +O 2.69223792 4.76143612 16.60127546 +C 5.04284818 4.65656143 17.03369842 +C 3.67962722 4.8876934 17.38134777 +H 5.79205242 4.87032023 17.7878061 +H 5.2320626 3.69194243 16.52229315 +H 3.45529636 5.24578133 18.3956523 +N 5.48915719 7.41746013 16.24184515 +C 5.45038271 6.23267388 15.80154662 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 268, +label = "[Pt]NN=O + [Pt]C=N <=> N=C=[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.31371e-08,'m^2/(molecule*s)'), n=0.836071, Ea=(131.152,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05019, dn = +|- 0.00630987, dEa = +|- 0.0397394 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 N u0 p1 c0 {7,D} {9,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {10,S} +8 *3 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 *5 X u0 p0 c0 {7,S} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 N u0 p1 c0 {8,D} {9,S} +8 *4 C u0 p0 c0 {7,D} {10,D} +9 H u0 p0 c0 {7,S} +10 *5 X u0 p0 c0 {8,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00382622 1.57056518 12.28968096 +Ru 2.73618493 1.5716362 12.3114446 +Ru 5.47207199 1.57756467 12.31034521 +Ru 1.36743988 3.94128479 12.28919708 +Ru 4.08836811 3.93536368 12.31261909 +Ru 6.81591791 3.93669922 12.29950511 +Ru 2.73228997 6.32069415 12.30065685 +Ru 5.45534716 6.30604916 12.32609376 +Ru 8.17683547 6.30519091 12.2908169 +Ru -0.00059952 0.01951337 14.39407734 +Ru 2.66112003 0.03809794 14.4580301 +Ru 5.47327377 0.01268506 14.43942647 +Ru 1.3860644 2.36639874 14.37188129 +Ru 4.06656316 2.38115065 14.37301061 +Ru 6.86023909 2.42220039 14.51090148 +Ru 2.74942525 4.73167718 14.36961664 +Ru 5.41550367 4.72636317 14.42531307 +Ru 8.22923401 4.6914068 14.3772909 +O 6.60691543 2.3741968 17.5130226 +N 6.09322882 4.32664617 16.48979133 +N 6.52905615 2.993334 16.44214004 +H 5.61012672 4.48770855 17.3823132 +N 8.93659041 6.89885274 16.45909462 +C 7.99044974 6.20820196 15.84268203 +H 7.16876449 5.18036874 16.33431733 +H 9.47405015 6.47911968 17.21843367 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 269, +label = "O=CC[Pt] + [Pt]C#N <=> C(C#N)C=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.19792e-07,'m^2/(molecule*s)'), n=-0.0327535, Ea=(57.9453,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01276, dn = +|- 0.0016331, dEa = +|- 0.0102853 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *3 X u0 p0 c0 {2,S} +4 O u0 p2 c0 {6,D} +5 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *4 X u0 p0 c0 {5,S} +products: +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 *1 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 X u0 p0 c0 +10 *4 X u0 p0 c0 + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00261289 1.5704503 12.31679782 +Ru 2.7304363 1.58486439 12.32446559 +Ru 5.45671377 1.59384521 12.32087604 +Ru 1.36712215 3.93181303 12.31317974 +Ru 4.09323388 3.93924206 12.28207424 +Ru 6.82767142 3.93155311 12.29595415 +Ru 2.72357608 6.30161863 12.31154811 +Ru 5.46914567 6.30229065 12.30101773 +Ru 8.18844363 6.30863457 12.28993795 +Ru -0.01125548 0.00642737 14.38120828 +Ru 2.74968997 -0.03606592 14.36400118 +Ru 5.45499534 0.00311955 14.3696821 +Ru 1.3298251 2.34112359 14.43649516 +Ru 4.107932 2.32618738 14.55305071 +Ru 6.83751354 2.34842145 14.37522138 +Ru 2.68626635 4.78540699 14.41251576 +Ru 5.50837308 4.7721375 14.42685588 +Ru 8.18223888 4.75701339 14.36969874 +O 1.31655231 2.42948155 16.6076186 +C 3.67133462 2.27332742 16.98999567 +C 2.31639384 2.52082763 17.37365792 +H 4.44241018 2.42636756 17.73727512 +H 3.80001828 1.30458319 16.46016169 +H 2.11699926 2.85531338 18.40019789 +N 4.09487394 5.02554315 16.2443155 +C 4.07755972 3.8373271 15.80791154 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 270, +label = "C=C=C=[Pt] + NC#[Pt] <=> C=C=C[Pt] + N=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.63279e-09,'m^2/(molecule*s)'), n=0.643236, Ea=(115.12,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03266, dn = +|- 0.00414109, dEa = +|- 0.0260804 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,T} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *4 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {8,D} +products: +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *1 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,D} +5 *4 C u0 p0 c0 {7,D} {8,S} {11,S} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {5,D} {6,D} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {5,S} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01015751 1.56775509 12.29970472 +Ru 2.72863214 1.57763326 12.32030768 +Ru 5.45566966 1.58677277 12.29615888 +Ru 1.35989104 3.93867096 12.32405053 +Ru 4.09304934 3.95049549 12.29852434 +Ru 6.84011096 3.93396512 12.26772996 +Ru 2.72903589 6.31080482 12.29289069 +Ru 5.45298421 6.30506826 12.31344182 +Ru 8.18172092 6.30127535 12.31234393 +Ru -0.01245124 -0.02076919 14.48134074 +Ru 2.75875899 0.03589039 14.38208093 +Ru 5.42642349 0.00995712 14.37651793 +Ru 1.42150963 2.39639687 14.44045981 +Ru 4.0843867 2.36558954 14.38428472 +Ru 6.76713509 2.3971214 14.48851838 +Ru 2.7247377 4.77443929 14.39188093 +Ru 5.45173015 4.75036798 14.46134048 +Ru 8.25475292 4.81835759 14.45204933 +C 5.36953163 5.01074328 17.70229905 +C 5.85749856 4.67220906 16.50221642 +C 6.95026601 4.03662045 15.88364807 +H 5.88852738 4.72827161 18.61525332 +H 4.43689041 5.55338136 17.80397619 +N 8.75533127 2.29083163 16.62486767 +C 8.12079805 1.54721267 15.70661981 +H 9.34013426 1.84163517 17.33086514 +H 7.94452925 3.45814906 16.53564924 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 271, +label = "CC[Pt] + vacantX <=> [Pt] + CC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.32315e-10,'m^2/(molecule*s)'), n=1.63376, Ea=(19.9448,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03381, dn = +|- 0.00428364, dEa = +|- 0.0269783 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {2,S} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00288038 1.57381129 12.32644203 +Ru 2.73345714 1.57936962 12.30786348 +Ru 5.45987831 1.57872838 12.30648688 +Ru 1.36004503 3.94458698 12.31381038 +Ru 4.10019261 3.94432237 12.30903197 +Ru 6.83954175 3.94689959 12.26615289 +Ru 2.72944542 6.30271329 12.29057775 +Ru 5.46091216 6.30261781 12.31531255 +Ru 8.18319787 6.30024411 12.30177219 +Ru -0.01036634 -0.00142797 14.38954525 +Ru 2.72542794 0.03932738 14.38250168 +Ru 5.45043825 -0.01752524 14.38527314 +Ru 1.3927022 2.34411352 14.38525022 +Ru 4.05866197 2.34104468 14.3806668 +Ru 6.83246947 2.35238518 14.41494896 +Ru 2.70303593 4.72818774 14.3902161 +Ru 5.4485368 4.74332056 14.48842125 +Ru 8.19712218 4.72807159 14.47432483 +C 7.27875289 4.51132868 17.36509242 +C 6.83932188 4.04217407 15.9669212 +H 6.52967787 4.2488146 18.12183671 +H 7.42315455 5.59234503 17.38481908 +H 8.22079652 4.02773202 17.63447457 +H 6.63797614 2.90241788 16.18653136 +H 5.37002623 4.54399793 16.13396052 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 272, +label = "C=CC[Pt] + C=C=[Pt] <=> C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.1284e-05,'m^2/(molecule*s)'), n=-0.533002, Ea=(135.672,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02597, dn = +|- 0.00330307, dEa = +|- 0.0208027 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 *1 C u0 p0 c0 {10,D} {14,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 *2 X u0 p0 c0 {11,D} +products: +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *3 C u0 p0 c0 {7,S} {11,S} {14,D} +9 C u0 p0 c0 {7,D} {12,S} {13,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 *5 X u0 p0 c0 {8,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00677794 1.56846752 12.28690057 +Ru 2.72479796 1.56224193 12.31478797 +Ru 5.45552608 1.57747236 12.27873582 +Ru 1.36903845 3.94144298 12.3036166 +Ru 4.10964663 3.95450303 12.32727291 +Ru 6.80794468 3.93250987 12.30662821 +Ru 2.73236145 6.30419795 12.29363021 +Ru 5.46680634 6.30281523 12.27393605 +Ru 8.17131952 6.29787469 12.31099849 +Ru -0.0671473 0.05970088 14.43099934 +Ru 2.75134855 0.02404137 14.48343759 +Ru 5.43018769 -0.00517013 14.38116571 +Ru 1.35361715 2.4140728 14.36078383 +Ru 4.03464183 2.32854535 14.38013999 +Ru 6.78555954 2.39859867 14.43081418 +Ru 2.69043854 4.71716664 14.38243418 +Ru 5.42116405 4.70353264 14.67848939 +Ru 8.23550304 4.73443368 14.3687409 +C 5.51772854 2.73737792 17.20276027 +C 6.33169314 3.39846653 16.18138179 +C 5.85816737 2.63122248 18.50296823 +H 4.57944476 2.27276774 16.88735833 +H 7.17342137 3.92288445 16.65864967 +H 4.94121733 5.10974522 16.17880122 +H 5.23109131 2.10215082 19.21024862 +H 6.77484382 3.07038227 18.88425471 +C 4.56773137 7.1862554 16.65016782 +C 5.44163582 6.46263771 15.80235016 +H 4.85880821 8.16691949 17.01349385 +H 3.8196955 6.67854678 17.25525404 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 273, +label = "[Pt]=CCC#[Pt] + CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.19968e-10,'m^2/(molecule*s)'), n=1.69437, Ea=(202.154,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02213, dn = +|- 0.00282014, dEa = +|- 0.0177612 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,T} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0141094 1.57468416 12.25811895 +Ru 2.73798438 1.58351949 12.30326475 +Ru 5.45156862 1.57771233 12.3286019 +Ru 1.37411375 3.94563539 12.28332802 +Ru 4.09550944 3.93670482 12.31578947 +Ru 6.81992495 3.94756771 12.30794671 +Ru 2.73936463 6.29600716 12.2599475 +Ru 5.46221963 6.30532101 12.24781795 +Ru 8.17937742 6.30409671 12.31229341 +Ru -0.01116789 0.0144102 14.34963937 +Ru 2.72098117 0.11354515 14.41959785 +Ru 5.45696132 -0.01980605 14.47235227 +Ru 1.3162515 2.41394982 14.36970709 +Ru 4.14763204 2.360799 14.71202258 +Ru 6.84265487 2.32468458 14.43975448 +Ru 2.64455654 4.77171304 14.3812908 +Ru 5.40234188 4.72770347 14.44710175 +Ru 8.13642758 4.72727969 14.53130852 +C 6.39583523 3.71885041 17.01271441 +C 7.00231498 4.97583111 16.32803806 +C 5.6549715 3.2080254 15.79768795 +H 7.14979277 3.01600844 17.3827085 +H 5.72140588 3.97837282 17.84072576 +H 6.18591808 5.740841 16.33744015 +C 4.06194297 0.16690547 17.21583912 +C 4.1078117 0.59396511 15.86017937 +H 3.26119823 0.5569296 17.84721027 +H 5.0065358 0.0177708 17.7435215 +H 3.64655656 -1.19989089 16.98600306 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 274, +label = "OCC[Pt] + O=C(O)[Pt] <=> O=C(O)CCO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.16024e-10,'m^2/(molecule*s)'), n=0.0868417, Ea=(145.642,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01873, dn = +|- 0.00239034, dEa = +|- 0.0150543 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {3,S} +10 O u0 p2 c0 {12,S} {13,S} +11 O u0 p2 c0 {12,D} +12 *2 C u0 p0 c0 {10,S} {11,D} {14,S} +13 H u0 p0 c0 {10,S} +14 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 X u0 p0 c0 +14 *4 X u0 p0 c0 + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00315325 1.58925851 12.3077029 +Ru 2.74108963 1.58499082 12.31431451 +Ru 5.47149122 1.58509149 12.29453879 +Ru 1.36708971 3.94332121 12.30742946 +Ru 4.113037 3.93946993 12.29494946 +Ru 6.82976959 3.93618846 12.3112394 +Ru 2.73742697 6.32371444 12.30103588 +Ru 5.46157275 6.30976297 12.30354642 +Ru 8.2002868 6.31426952 12.31547501 +Ru 0.00153641 -0.03171556 14.38013694 +Ru 2.74420144 0.00864667 14.36529493 +Ru 5.47421024 0.00504609 14.37063317 +Ru 1.40507215 2.34655078 14.40745899 +Ru 4.10184542 2.3803332 14.37159563 +Ru 6.84584278 2.39777315 14.66039086 +Ru 2.76540093 4.75305031 14.37058842 +Ru 5.4305174 4.75762798 14.3784571 +Ru 8.19381749 4.79215106 14.39519725 +O 5.92858103 0.38038176 18.63758984 +C 6.95515929 1.1340128 17.95781466 +C 6.34496803 2.16108708 17.01118245 +H 7.53320308 0.39042823 17.40637527 +H 7.6220594 1.61505155 18.68253661 +H 6.05020914 3.09573552 17.48544106 +H 5.45440118 1.70651591 16.55996559 +H 5.42124644 0.99111181 19.18980208 +O 7.95701111 4.30213792 16.67857753 +O 9.10118873 2.33235146 16.57943892 +C 8.03179676 2.93310581 16.22298785 +H 8.78812874 4.48851007 17.16128419 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 275, +label = "OC[Pt] + NC=[Pt] <=> OC=[Pt] + NC[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.11568e-13,'m^2/(molecule*s)'), n=1.29911, Ea=(58.8798,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02197, dn = +|- 0.00280028, dEa = +|- 0.0176361 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {10,S} {11,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {12,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *2 X u0 p0 c0 {8,D} +products: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {9,S} {11,S} +9 *3 C u0 p0 c0 {8,S} {10,S} {12,D} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00352757 1.58103347 12.28938061 +Ru 2.72909955 1.57515646 12.31690203 +Ru 5.46921971 1.58780064 12.30298674 +Ru 1.3628795 3.93389083 12.30432237 +Ru 4.11160107 3.94476036 12.28728272 +Ru 6.81758391 3.93786164 12.30327792 +Ru 2.73523304 6.31790578 12.28421054 +Ru 5.45326538 6.30730894 12.27694471 +Ru 8.18549626 6.31025919 12.31333847 +Ru 0.00441262 0.00752702 14.44978954 +Ru 2.74586881 -0.00981142 14.37746247 +Ru 5.42570294 -0.01480136 14.3754581 +Ru 1.39378177 2.41487864 14.37398426 +Ru 4.05408072 2.34376561 14.37957186 +Ru 6.81550869 2.38221941 14.64675833 +Ru 2.7265946 4.72987375 14.36730236 +Ru 5.47309079 4.68379575 14.45756395 +Ru 8.2519455 4.75015945 14.3667112 +O 6.74201038 4.282888 17.17548245 +C 5.96564329 3.68349891 16.19042913 +H 5.19656568 3.13596721 16.74758454 +H 7.19267256 1.61427193 16.1247411 +H 7.35548997 4.91858196 16.75206791 +N 7.33292039 -0.2894799 17.392343 +C 8.00451022 0.4503736 16.46928383 +H 7.34829949 -0.0446841 18.37313506 +H 6.62188899 -0.94504222 17.09871543 +H 8.77081818 1.0540317 16.96098034 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 276, +label = "OCC[Pt] + NN[Pt] <=> NN=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.59293e-11,'m^2/(molecule*s)'), n=0.536856, Ea=(92.7439,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01331, dn = +|- 0.00170316, dEa = +|- 0.0107264 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *1 X u0 p0 c0 {3,S} +10 *4 N u0 p1 c0 {11,S} {12,S} {15,S} +11 N u0 p1 c0 {10,S} {13,S} {14,S} +12 *3 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,S} +products: +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {13,S} {14,S} +12 *4 N u0 p1 c0 {11,S} {15,D} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {12,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0008265 1.59327911 12.32414462 +Ru 2.73663667 1.5845602 12.30590129 +Ru 5.48023168 1.58725146 12.27926933 +Ru 1.37081707 3.95436161 12.31334127 +Ru 4.10683746 3.95415917 12.28457085 +Ru 6.82996592 3.94050724 12.31362136 +Ru 2.73378834 6.32123272 12.29169878 +Ru 5.45520446 6.32085214 12.31695357 +Ru 8.19429621 6.31826354 12.30097918 +Ru -0.01575473 0.01687722 14.40738887 +Ru 2.77477262 0.0048341 14.36666299 +Ru 5.44575887 0.01711033 14.36374675 +Ru 1.36087241 2.39057393 14.44043642 +Ru 4.09315145 2.38603851 14.41894328 +Ru 6.8197643 2.39847215 14.38059718 +Ru 2.7214496 4.71307723 14.40153974 +Ru 5.50385261 4.77358838 14.44650879 +Ru 8.19486602 4.76518638 14.37518119 +O 4.1350262 7.22422235 16.73287576 +C 4.4481191 6.08446181 17.59843866 +C 5.35232925 5.04598722 16.94531438 +H 3.46739745 5.65854155 17.82621017 +H 4.86966381 6.47624186 18.53369105 +H 6.30768521 5.51681727 16.67147116 +H 5.63752922 4.28666093 17.68911418 +H 4.83641662 7.89237751 16.788359 +N 2.2204911 2.84984831 16.63313813 +N 3.35962443 3.52877853 15.97450351 +H 2.62574953 2.13292195 17.23493379 +H 1.75439568 3.52311134 17.23553961 +H 4.37326951 4.18816885 16.41020563 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 277, +label = "OCC#[Pt] + vacantX <=> OC[Pt] + C$[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27067e-13,'m^2/(molecule*s)'), n=1.25499, Ea=(107.107,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03621, dn = +|- 0.00458258, dEa = +|- 0.028861 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {8,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {4,T} +products: +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} +3 O u0 p2 c0 {4,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *4 X u0 p0 c0 {4,S} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0016401 1.58337411 12.31276223 +Ru 2.72538322 1.5760932 12.3179942 +Ru 5.4589224 1.57871702 12.31246935 +Ru 1.35645779 3.94704354 12.3178964 +Ru 4.10089428 3.93983015 12.31522402 +Ru 6.82045655 3.93773392 12.27189017 +Ru 2.7313978 6.30532129 12.29395388 +Ru 5.46641058 6.30116895 12.3087718 +Ru 8.1895486 6.29369515 12.31780247 +Ru 0.00363295 -0.00188302 14.40258199 +Ru 2.73285288 0.0455301 14.38265331 +Ru 5.46687542 0.02100142 14.38649203 +Ru 1.40773181 2.34585955 14.39621718 +Ru 4.05033342 2.33373562 14.38358605 +Ru 6.82360164 2.26673871 14.45736603 +Ru 2.7638662 4.73130544 14.38096335 +Ru 5.38482626 4.77835531 14.46766003 +Ru 8.24774874 4.75977553 14.50791487 +O 8.95008932 3.27521872 17.1787617 +C 8.27189286 4.45590969 16.88192294 +C 6.79872093 3.91534238 15.47385729 +H 7.40709624 4.66092177 17.5087372 +H 8.97616266 5.28610386 16.90090665 +H 8.30309248 2.55418238 17.26724131 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 278, +label = "CCO[Pt] + NC[Pt] <=> NC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.10495e-10,'m^2/(molecule*s)'), n=1.78307, Ea=(114.597,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02964, dn = +|- 0.0037634, dEa = +|- 0.0237018 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 N u0 p1 c0 {11,S} {14,S} {15,S} +11 *4 C u0 p0 c0 {10,S} {12,S} {13,S} {16,S} +12 H u0 p0 c0 {11,S} +13 *3 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 N u0 p1 c0 {12,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {13,S} {16,D} +13 H u0 p0 c0 {12,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0006711 1.58072979 12.30265276 +Ru 2.7238174 1.57471067 12.3056429 +Ru 5.46386383 1.57621519 12.30813804 +Ru 1.37018138 3.94391692 12.31059747 +Ru 4.09392612 3.94076685 12.29341567 +Ru 6.82918821 3.94621731 12.30562918 +Ru 2.72962411 6.30517781 12.30131706 +Ru 5.46187596 6.30519469 12.28255422 +Ru 8.19221817 6.30037926 12.32558043 +Ru -0.02959859 0.00397889 14.43627285 +Ru 2.7549908 0.02716544 14.44029495 +Ru 5.45446961 0.00161106 14.38439362 +Ru 1.38971056 2.37242134 14.36736 +Ru 4.08957643 2.37357942 14.37993884 +Ru 6.79704563 2.3616479 14.3924862 +Ru 2.71422839 4.7101374 14.37272546 +Ru 5.45862559 4.7398528 14.41099477 +Ru 8.21261915 4.68721558 14.43017135 +O 7.52537576 4.13855153 16.46882219 +C 8.27566769 4.17557941 17.69336239 +C 7.37793495 3.77866122 18.8623091 +H 9.12607537 3.48979215 17.59664581 +H 8.68829338 5.18489726 17.84221416 +H 6.54759371 4.48052367 18.97605615 +H 6.95931076 2.78124202 18.70294632 +H 7.94822035 3.7698609 19.79507429 +N 4.57305996 6.63092471 16.54147783 +C 5.84286962 6.03881894 16.10619094 +H 6.68705586 6.63580079 16.53515665 +H 6.49650182 4.8830553 16.47515879 +H 4.65836687 7.44923678 17.14218441 +H 3.9231553 5.95949426 16.94006858 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 279, +label = "CN=[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.57511e-09,'m^2/(molecule*s)'), n=0.646198, Ea=(83.9691,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02645, dn = +|- 0.00336299, dEa = +|- 0.0211801 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *6 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *6 X u0 p0 c0 {7,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00243319 1.57113914 12.30051554 +Ru 2.72999908 1.57774 12.28254672 +Ru 5.47161884 1.57006212 12.31683625 +Ru 1.35419825 3.93915249 12.28892136 +Ru 4.09699896 3.94287964 12.30750724 +Ru 6.82585414 3.95903622 12.27695627 +Ru 2.73388499 6.30469897 12.30077883 +Ru 5.44510446 6.30660749 12.3140814 +Ru 8.19818845 6.29431945 12.30551977 +Ru 0.0271757 -0.06585745 14.4762411 +Ru 2.7266653 0.05581965 14.36228676 +Ru 5.41721102 -0.02019337 14.42331127 +Ru 1.42241429 2.33013998 14.35831539 +Ru 4.04585259 2.32855656 14.36094638 +Ru 6.83820751 2.31207549 14.48446859 +Ru 2.75595373 4.71372444 14.44024193 +Ru 5.46213492 4.71726604 14.4119368 +Ru 8.24604597 4.73595904 14.43025403 +N 6.85845984 3.99984826 15.71233041 +C 6.91285241 2.96028567 16.63272545 +H 7.81929277 2.90902191 17.23773066 +H 5.99357325 2.71877776 17.16706407 +H 7.3104317 1.62691191 15.95859161 +O 5.51152649 -0.18889103 16.56225079 +C 6.55157282 -0.81506728 16.96807672 +C 7.61424814 -1.29033554 16.16215842 +H 6.59988542 -0.97787268 18.05578859 +H 8.39556736 -1.75029773 16.77122319 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 280, +label = "[Pt]C=CC#[Pt] + CC=[Pt] <=> [Pt]C=CC=[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.88086e-08,'m^2/(molecule*s)'), n=0.61525, Ea=(166.12,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04493, dn = +|- 0.00566202, dEa = +|- 0.0356592 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 C u0 p0 c0 {9,D} {10,S} {11,S} +9 C u0 p0 c0 {8,D} {12,S} {13,S} +10 *4 C u0 p0 c0 {8,S} {14,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 X u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {10,T} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 C u0 p0 c0 {8,S} {9,D} {10,S} +8 *4 C u0 p0 c0 {7,S} {11,S} {13,D} +9 C u0 p0 c0 {7,D} {12,S} {14,S} +10 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01015844 1.57948217 12.29615221 +Ru 2.72769625 1.56880282 12.27465335 +Ru 5.45447944 1.59939224 12.3148579 +Ru 1.36548136 3.92750738 12.30480842 +Ru 4.09811329 3.9437291 12.29934088 +Ru 6.83176055 3.93586257 12.27943307 +Ru 2.73502031 6.31146418 12.31085864 +Ru 5.46437054 6.30586723 12.30246172 +Ru 8.18110773 6.30229181 12.31643528 +Ru -0.01295274 -0.02601357 14.38441203 +Ru 2.72881276 -0.00068557 14.37395885 +Ru 5.45463864 -0.03005756 14.37555499 +Ru 1.38528337 2.36774534 14.48185222 +Ru 4.09388267 2.37452781 14.44731861 +Ru 6.81477497 2.27687409 14.52111834 +Ru 2.73012449 4.7515509 14.36863612 +Ru 5.43749146 4.75618259 14.46986544 +Ru 8.18670615 4.74394905 14.42571806 +C 5.65285979 3.61043226 16.49709156 +C 5.31671083 2.25053722 16.10935556 +C 6.88286315 3.95214413 15.81803746 +H 5.29324536 4.10660271 17.40284229 +H 5.10841314 1.50727777 16.88181313 +C 0.97784187 3.47821461 17.33736807 +C 1.21920136 2.38829913 16.48175633 +H 1.40372565 4.45621343 17.11633225 +H 0.83203787 3.28707982 18.40207568 +H -0.27385753 3.8981927 16.69949374 +H 1.12627646 1.40642521 16.95821316 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 281, +label = "[Pt]CCC#[Pt] + CN=[Pt] <=> [Pt]CCC=[Pt] + [Pt]N=C", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.60879e-08,'m^2/(molecule*s)'), n=0.519073, Ea=(173.639,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01373, dn = +|- 0.00175726, dEa = +|- 0.0110672 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {1,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 *4 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {8,S} +15 *6 X u0 p0 c0 {9,T} +products: +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {14,S} +8 *4 C u0 p0 c0 {6,S} {13,S} {15,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 X u0 p0 c0 {7,S} +15 *6 X u0 p0 c0 {8,D} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00230955 1.58062827 12.30064916 +Ru 2.7481486 1.57779953 12.32073435 +Ru 5.44779711 1.59202358 12.3093297 +Ru 1.38388823 3.93379071 12.29372528 +Ru 4.07740059 3.93301199 12.29899692 +Ru 6.79583714 3.93423252 12.30155865 +Ru 2.74658858 6.30247337 12.28135381 +Ru 5.44689582 6.29210577 12.28616192 +Ru 8.19808021 6.30906311 12.27159405 +Ru 0.0036192 0.07062979 14.34895738 +Ru 2.74881225 -0.00527475 14.41666838 +Ru 5.48634281 0.0027981 14.44608771 +Ru 1.30264206 2.37007174 14.37901238 +Ru 4.01775463 2.46084772 14.88206776 +Ru 6.9006363 2.37459264 14.38066623 +Ru 2.66787225 4.84781 14.45330099 +Ru 5.57918253 4.81322974 14.50153016 +Ru 8.23390546 4.665598 14.368114 +C 4.59331111 4.74077331 17.08303076 +C 6.0648409 4.91413749 16.66993678 +C 4.08046725 4.31998794 15.7325732 +H 4.42067824 4.02144556 17.89504476 +H 4.14425161 5.69396199 17.38064083 +H 6.52451947 5.83386622 17.02045022 +H 6.68161032 4.05591941 16.94019213 +N 4.11748612 0.541636 15.79736606 +C 3.95877249 1.3922887 16.86943408 +H 4.84835209 1.67307411 17.43256621 +H 3.0758939 1.21889894 17.49317525 +H 3.11936316 2.49045357 16.26911659 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 282, +label = "CCC(=O)[Pt] + NC[Pt] <=> CCC(=O)CN + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.55271e-15,'m^2/(molecule*s)'), n=1.85802, Ea=(128.128,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02639, dn = +|- 0.00335597, dEa = +|- 0.0211358 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} +8 O u0 p2 c0 {11,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +11 *2 C u0 p0 c0 {8,D} {9,S} {17,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 *4 X u0 p0 c0 {11,S} +products: +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 *3 X u0 p0 c0 +17 *4 X u0 p0 c0 + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00626688 1.57484766 12.30425706 +Ru 2.72996525 1.57498874 12.31086558 +Ru 5.46957736 1.57334692 12.30348911 +Ru 1.3667882 3.94533894 12.31374748 +Ru 4.11258353 3.9493242 12.32362418 +Ru 6.81121381 3.95456364 12.3201068 +Ru 2.73614667 6.29459145 12.29212335 +Ru 5.45780049 6.30261377 12.26866082 +Ru 8.19107046 6.28856498 12.3154352 +Ru 0.00432622 -0.01639159 14.41886636 +Ru 2.76504042 0.03694934 14.35476461 +Ru 5.46196811 -0.01538889 14.37924473 +Ru 1.39607627 2.36504389 14.35977018 +Ru 4.07840252 2.33589844 14.37774575 +Ru 6.81396959 2.33592188 14.37630874 +Ru 2.71685093 4.70348683 14.38172852 +Ru 5.43815646 4.72549783 14.60476264 +Ru 8.19989131 4.70450571 14.44627336 +O 7.49297755 4.13630263 16.46746879 +C 5.44806342 3.32912044 17.48064975 +C 6.10303764 3.29272295 18.86934277 +C 6.18757842 4.15932054 16.41752017 +H 5.40025626 2.30486828 17.08969936 +H 4.41097396 3.67319054 17.53463451 +H 6.16304199 4.28291812 19.32891132 +H 5.52167933 2.65484121 19.53881961 +H 7.11964444 2.89928562 18.81049798 +N 4.43248473 6.75243686 16.57138127 +C 5.69252777 5.9927366 16.77057028 +H 6.55187137 6.63211287 16.51692396 +H 5.80883768 5.75659255 17.83280139 +H 4.47367573 7.6483381 17.06365864 +H 3.63520841 6.23610192 16.93818509 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 283, +label = "CN[Pt] + OC[Pt] <=> OC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.54388e-10,'m^2/(molecule*s)'), n=1.41827, Ea=(104.301,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01171, dn = +|- 0.00149979, dEa = +|- 0.00944564 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {10,S} {11,S} {13,S} +10 H u0 p0 c0 {9,S} +11 *3 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {9,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 O u0 p2 c0 {10,S} {12,S} +10 *4 C u0 p0 c0 {9,S} {11,S} {13,D} +11 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {9,S} +13 *5 X u0 p0 c0 {10,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00584888 1.57039305 12.31166727 +Ru 2.7243762 1.57135405 12.30670434 +Ru 5.46210004 1.58194465 12.29355668 +Ru 1.36097515 3.94635916 12.31081678 +Ru 4.10210064 3.95429648 12.30454742 +Ru 6.81245445 3.94017895 12.31711905 +Ru 2.74324171 6.31309869 12.3083878 +Ru 5.4629203 6.30206666 12.27708027 +Ru 8.18121276 6.30641907 12.31193923 +Ru -0.03194291 0.01681411 14.50048101 +Ru 2.74427131 0.03419983 14.37458553 +Ru 5.43532196 -0.00342879 14.38876759 +Ru 1.37018016 2.38459699 14.37033089 +Ru 4.07613692 2.34873225 14.38160272 +Ru 6.82239925 2.36766071 14.38370964 +Ru 2.69260412 4.71119418 14.37585024 +Ru 5.45477888 4.72995799 14.51272195 +Ru 8.20761414 4.72552933 14.37791147 +N 5.47924709 4.95392249 16.58280234 +C 5.0542504 3.95275543 17.57709393 +H 4.9292083 4.42538832 18.55826553 +H 4.10321254 3.51190315 17.27288163 +H 5.79199094 3.14770938 17.67072261 +H 6.34508761 5.39138082 16.90126707 +O 0.11605904 1.10344154 17.38636018 +C -0.28760319 0.05170566 16.56874418 +H -1.19752068 -0.35086335 17.02997558 +H 0.51648819 -0.92183167 16.57624094 +H 0.88478771 1.53875635 16.97345298 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 284, +label = "[Pt]CCC#[Pt] + CC=C[Pt] <=> [Pt]=CCC#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.89679e-10,'m^2/(molecule*s)'), n=1.45945, Ea=(127.841,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02804, dn = +|- 0.00356258, dEa = +|- 0.022437 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00401875 1.5735892 12.3027386 +Ru 2.71211998 1.59179695 12.31127518 +Ru 5.47953969 1.58930206 12.33195009 +Ru 1.35728264 3.94383846 12.29431274 +Ru 4.08267808 3.93931964 12.2656657 +Ru 6.80850624 3.93364914 12.29314947 +Ru 2.73628021 6.30651531 12.29402073 +Ru 5.44493275 6.29764736 12.27400834 +Ru 8.18535036 6.31069988 12.30560649 +Ru -0.03619487 0.0275684 14.42501324 +Ru 2.7494671 -0.00478461 14.3671157 +Ru 5.42509749 -0.0281068 14.37485153 +Ru 1.3627392 2.33329379 14.45020955 +Ru 4.07804751 2.25985623 14.43485759 +Ru 6.8360902 2.35721304 14.65671244 +Ru 2.71592462 4.73280228 14.48274064 +Ru 5.52964471 4.7223162 14.44514492 +Ru 8.22438612 4.7429459 14.36813053 +C 4.91540707 3.73836945 16.89315136 +C 6.2948757 3.82891165 16.20521598 +C 4.07999445 3.86224838 15.63355503 +H 4.73633097 2.81960643 17.47100035 +H 4.76739073 4.59365791 17.56691094 +H 7.07037554 4.28774138 16.8218749 +H 6.93946767 2.38120072 16.34831782 +C 9.4014517 2.70025157 17.63077312 +C 9.23082784 1.67343932 16.5075536 +C 7.88055306 1.13751559 16.18136509 +H 8.9275642 2.32334719 18.54898884 +H 10.45944496 2.86110272 17.84307742 +H 8.96637185 3.67310204 17.40227453 +H 9.91342781 0.83346534 16.71428367 +H 7.29642153 0.63222178 16.96587235 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 285, +label = "OC[Pt] + N=[Pt] <=> OC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.82188e-10,'m^2/(molecule*s)'), n=1.79037, Ea=(122.015,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06154, dn = +|- 0.00769467, dEa = +|- 0.0484608 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 N u0 p1 c0 {8,S} {9,D} +8 H u0 p0 c0 {7,S} +9 *2 X u0 p0 c0 {7,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {6,S} {8,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00379866 1.58050286 12.28640084 +Ru 2.72464716 1.57462817 12.31235334 +Ru 5.46644607 1.58564088 12.30190058 +Ru 1.35322907 3.94243085 12.31513587 +Ru 4.11214143 3.94295134 12.29633684 +Ru 6.81815417 3.94080244 12.30136471 +Ru 2.73544384 6.32018149 12.2900103 +Ru 5.46831674 6.30157021 12.27043805 +Ru 8.18958279 6.31030727 12.29969222 +Ru 0.0004329 -0.0169529 14.43121688 +Ru 2.74109805 0.03063084 14.36099783 +Ru 5.50636318 0.05418471 14.44681616 +Ru 1.41575191 2.39105258 14.3972548 +Ru 4.02181482 2.36803883 14.38185512 +Ru 6.81544734 2.43333431 14.64065526 +Ru 2.75237559 4.69976705 14.37432659 +Ru 5.44761171 4.73932094 14.47121241 +Ru 8.23819227 4.77547974 14.39252068 +O 7.57519923 4.5285007 16.57509333 +C 6.35361069 3.84704322 16.08408786 +H 5.76857956 3.54651501 16.96198526 +H 7.77401004 1.72354425 15.8858773 +H 7.31561744 5.395985 16.93687007 +N 6.87943783 0.68976397 15.88178101 +H 6.77368039 0.58480324 16.88946385 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 286, +label = "C=CC#[Pt] + N=[Pt] <=> N[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09997e-09,'m^2/(molecule*s)'), n=-0.207533, Ea=(176.126,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03671, dn = +|- 0.00464496, dEa = +|- 0.0292538 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *6 X u0 p0 c0 {8,D} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 *4 N u0 p1 c0 {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 *3 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {7,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01184707 1.57618387 12.31370578 +Ru 2.73775817 1.58030976 12.3041846 +Ru 5.46675686 1.58560739 12.30121387 +Ru 1.35499762 3.94311852 12.31574531 +Ru 4.09481141 3.95674466 12.31890665 +Ru 6.83236918 3.94572722 12.3017281 +Ru 2.72208147 6.31245885 12.28083077 +Ru 5.46212946 6.31062471 12.30218566 +Ru 8.19127031 6.31374654 12.30128885 +Ru 0.01846887 0.04032886 14.45999563 +Ru 2.72032371 0.09540052 14.42558168 +Ru 5.46648371 0.02311016 14.386473 +Ru 1.40004042 2.38373376 14.37465581 +Ru 4.07492572 2.37418235 14.37928792 +Ru 6.80807273 2.33385075 14.49210527 +Ru 2.69370063 4.74361596 14.38733411 +Ru 5.38805999 4.74754004 14.44326435 +Ru 8.25717087 4.78250835 14.45758689 +C 6.12508981 4.62082492 16.6939903 +C 6.0059188 4.41538949 18.0240285 +C 6.85594085 3.96931074 15.66647402 +H 5.71508574 5.88951822 16.39949427 +H 6.59942309 3.66083418 18.53577255 +H 5.36795082 5.04047765 18.63812326 +N 1.38601992 0.12117778 15.99442742 +H 1.36488206 0.83211605 16.73245958 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 287, +label = "[Pt]=CCC#[Pt] + O=CC#[Pt] <=> [Pt]CCC#[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.69179e-13,'m^2/(molecule*s)'), n=1.44727, Ea=(70.8542,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01143, dn = +|- 0.0014648, dEa = +|- 0.00922529 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,D} +8 C u0 p0 c0 {6,S} {13,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *6 X u0 p0 c0 {7,D} +13 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} +13 X u0 p0 c0 {7,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00359787 1.56821594 12.28420877 +Ru 2.71798357 1.59754623 12.30757433 +Ru 5.46611488 1.58759644 12.31739675 +Ru 1.36520442 3.94053154 12.31511998 +Ru 4.08558159 3.94443032 12.26920291 +Ru 6.81661626 3.92900953 12.32044839 +Ru 2.72898243 6.31110854 12.30283709 +Ru 5.44543682 6.3029496 12.30601055 +Ru 8.18805283 6.31325618 12.29246531 +Ru -0.0110908 -0.01166404 14.43585268 +Ru 2.76216265 -0.00266906 14.37288445 +Ru 5.41909666 -0.01621129 14.38060097 +Ru 1.35161245 2.37001181 14.45513258 +Ru 4.06254465 2.28914649 14.43227806 +Ru 6.76236242 2.44417438 14.56869724 +Ru 2.69694373 4.7566652 14.50735598 +Ru 5.50320601 4.77783919 14.44800598 +Ru 8.21054504 4.79057988 14.36735169 +C 4.87478665 3.64401194 16.92481373 +C 6.32725071 3.49356496 16.3865926 +C 4.09615987 3.90515112 15.6464715 +H 4.5265923 2.73938505 17.44079205 +H 4.7883577 4.48415704 17.62600741 +H 6.9873741 4.30150537 16.73169624 +O 0.18597635 1.06971359 18.14560237 +C -0.20112206 1.62148283 17.1601372 +C -0.03623105 1.55583811 15.71793179 +H -1.1441903 2.57012202 17.17433559 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 288, +label = "O=CC=[Pt] + OC#[Pt] <=> O=CC[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.20767e-11,'m^2/(molecule*s)'), n=1.3702, Ea=(68.3552,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03582, dn = +|- 0.0045345, dEa = +|- 0.0285581 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {10,D} +7 C u0 p0 c0 {5,D} {6,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 *6 X u0 p0 c0 {6,D} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 O u0 p2 c0 {6,D} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {10,S} +6 C u0 p0 c0 {4,D} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *6 X u0 p0 c0 {5,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00241161 1.56792102 12.30682298 +Ru 2.71741293 1.56628055 12.30856818 +Ru 5.4599483 1.57742018 12.29666938 +Ru 1.36828192 3.93235429 12.3002551 +Ru 4.092743 3.94343232 12.30506146 +Ru 6.82422559 3.9431225 12.29559151 +Ru 2.73632547 6.29974118 12.30855835 +Ru 5.45403772 6.31599106 12.30239805 +Ru 8.18169927 6.30265166 12.30316635 +Ru -0.04696293 0.01076542 14.47717159 +Ru 2.75199948 4.275e-05 14.44909686 +Ru 5.4771182 -0.0269249 14.37384405 +Ru 1.35558489 2.39128321 14.37571402 +Ru 4.06030671 2.34343597 14.42266986 +Ru 6.82967184 2.38978188 14.43484207 +Ru 2.69355547 4.71684308 14.37817178 +Ru 5.50027005 4.63942599 14.47912381 +Ru 8.2492053 4.73134543 14.36940454 +O 4.2820451 2.19554206 16.5608467 +C 5.40313237 2.62064245 16.99213375 +C 6.21298234 3.59634905 16.33837286 +H 5.71591295 2.23246337 17.97283406 +H 7.18804374 3.72832933 16.82387501 +O 5.47591607 6.04612978 16.98474366 +C 5.40473315 6.28093722 15.72732532 +H 5.75992495 4.81541259 16.85519975 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 289, +label = "CCO[Pt] + O=CC[Pt] <=> O=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.43424e-05,'m^2/(molecule*s)'), n=-0.453669, Ea=(34.1189,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02752, dn = +|- 0.00349708, dEa = +|- 0.0220245 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 O u0 p2 c0 {12,D} +11 *4 C u0 p0 c0 {12,S} {13,S} {14,S} {16,S} +12 C u0 p0 c0 {10,D} {11,S} {15,S} +13 H u0 p0 c0 {11,S} +14 *3 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 *5 X u0 p0 c0 {11,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 O u0 p2 c0 {13,D} +12 *4 C u0 p0 c0 {13,S} {14,S} {16,D} +13 C u0 p0 c0 {11,D} {12,S} {15,S} +14 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {13,S} +16 *5 X u0 p0 c0 {12,D} + +50 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00151414 1.57871631 12.31614676 +Ru 2.72804019 1.580271 12.31561818 +Ru 5.46791607 1.5735585 12.31100627 +Ru 1.3646816 3.94178402 12.30841029 +Ru 4.09200658 3.94107688 12.30664238 +Ru 6.82785388 3.94042055 12.30008521 +Ru 2.72806877 6.29825992 12.30418162 +Ru 5.45440032 6.30252125 12.29866859 +Ru 8.19256836 6.29895124 12.30246377 +Ru 0.01663481 0.02346296 14.37288182 +Ru 2.72695804 0.01493744 14.37270397 +Ru 5.43065768 -0.01857559 14.37385809 +Ru 1.35653769 2.35333811 14.37136876 +Ru 4.07756775 2.31161334 14.37674965 +Ru 6.80763551 2.36074631 14.42494952 +Ru 2.72989008 4.71705521 14.45248505 +Ru 5.45874809 4.78026801 14.4035419 +Ru 8.19629565 4.74001752 14.37541872 +O 6.15424216 2.43745601 16.44724273 +C 6.76281991 1.86352376 17.62335807 +C 5.71657119 1.11643383 18.44083006 +H 7.57226123 1.19777715 17.30682095 +H 7.21248749 2.68010868 18.20434458 +H 4.90812617 1.78901054 18.73661518 +H 5.28903837 0.29464802 17.8596686 +H 6.17192905 0.70200322 19.34511677 +O 2.89885022 4.74621995 16.57454164 +C 5.29837518 4.90055549 16.52427656 +C 4.02816928 5.00426066 17.12817296 +H 6.08233167 5.3840642 17.11583529 +H 5.68592217 3.60870248 16.56920316 +H 3.9514113 5.28855049 18.19004065 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 290, +label = "[Pt]C=CC=[Pt] + CC[Pt] <=> [Pt]C=CC#[Pt] + CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.8537e-09,'m^2/(molecule*s)'), n=1.15781, Ea=(108.541,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01967, dn = +|- 0.00250924, dEa = +|- 0.0158031 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,D} {12,S} +10 *4 C u0 p0 c0 {9,S} {13,S} {15,D} +11 C u0 p0 c0 {9,D} {14,S} {16,S} +12 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,S} +products: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *1 X u0 p0 c0 +10 C u0 p0 c0 {11,D} {12,S} {13,S} +11 C u0 p0 c0 {10,D} {14,S} {15,S} +12 *4 C u0 p0 c0 {10,S} {16,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {11,S} +15 X u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {12,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00626074 1.57687765 12.30324999 +Ru 2.73772517 1.58578336 12.2855736 +Ru 5.45478999 1.5924836 12.29925565 +Ru 1.36375821 3.94303598 12.31803575 +Ru 4.11903706 3.94661087 12.32292812 +Ru 6.82445032 3.94648666 12.27314056 +Ru 2.73452677 6.31120549 12.29091629 +Ru 5.46314923 6.28430819 12.34171371 +Ru 8.17456646 6.30667626 12.28942424 +Ru -0.02504124 -0.0055821 14.38174233 +Ru 2.75349573 0.04466566 14.36843168 +Ru 5.42262422 -0.01914268 14.37462483 +Ru 1.39276214 2.37602979 14.46440047 +Ru 4.04185082 2.34236235 14.38850226 +Ru 6.79909581 2.30672699 14.44308742 +Ru 2.69480346 4.72909102 14.37272275 +Ru 5.38819634 4.75775806 14.68216829 +Ru 8.25654014 4.78934652 14.4373961 +C 7.31096794 2.75349287 16.54033706 +C 7.03176489 3.92906024 15.75358424 +C 8.3572753 1.91147457 16.05210102 +H 6.69849825 2.45468502 17.38778374 +H 5.99866025 4.5831058 16.31095156 +H 8.50770281 1.00675969 16.65516095 +C 4.39432237 4.16320459 17.96784433 +C 4.74705288 5.261867 16.97053314 +H 3.80225995 4.59523808 18.7836709 +H 5.2767501 3.70796893 18.41955565 +H 3.79543942 3.37515041 17.50614002 +H 5.43140447 6.00467744 17.39062434 +H 3.84393748 5.77937115 16.64100382 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 291, +label = "[Pt]=CCC#[Pt] + N=[Pt] <=> N[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.33695e-08,'m^2/(molecule*s)'), n=0.81066, Ea=(71.1892,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05538, dn = +|- 0.0069446, dEa = +|- 0.0437369 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 *4 N u0 p1 c0 {10,S} {11,D} +10 H u0 p0 c0 {9,S} +11 *6 X u0 p0 c0 {9,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 N u0 p1 c0 {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {8,S} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00803142 1.56795616 12.27755334 +Ru 2.72505703 1.58160783 12.29161081 +Ru 5.47004277 1.5816823 12.29909783 +Ru 1.37129274 3.93907898 12.30742075 +Ru 4.08376399 3.95476834 12.29852463 +Ru 6.82483161 3.94052953 12.32851339 +Ru 2.7261258 6.29282994 12.2888215 +Ru 5.45126185 6.2993166 12.29840228 +Ru 8.19353414 6.29657028 12.29229355 +Ru -0.04643357 0.07129642 14.42413622 +Ru 2.76992587 0.05348345 14.41993916 +Ru 5.47605149 -0.00109736 14.37468485 +Ru 1.32459731 2.29505791 14.42321199 +Ru 4.103275 2.28764273 14.42096482 +Ru 6.78902755 2.40008164 14.49237802 +Ru 2.67826525 4.74509856 14.49117617 +Ru 5.5148387 4.78558458 14.52527716 +Ru 8.26276888 4.75155321 14.38951847 +C 5.127221 4.03879924 16.58079054 +C 6.40403543 3.53500139 16.17310106 +C 4.0401244 3.83014469 15.66183131 +H 5.01672401 4.66347214 17.46875711 +H 5.55305882 6.4816076 15.63125798 +H 7.23375373 3.80605209 16.83526262 +N 1.33378892 0.75553091 15.85905856 +H 1.34341056 0.83119108 16.87447383 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 292, +label = "[Pt]CCC#[Pt] + COCO[Pt] <=> [Pt]=CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2984e-14,'m^2/(molecule*s)'), n=1.60742, Ea=(119.398,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01279, dn = +|- 0.00163714, dEa = +|- 0.0103107 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +13 C u0 p0 c0 {11,S} {19,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *3 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {12,S} +19 X u0 p0 c0 {13,T} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 *4 C u0 p0 c0 {12,S} {17,S} {18,D} +14 C u0 p0 c0 {12,S} {19,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {13,D} +19 X u0 p0 c0 {14,T} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00143683 1.57107308 12.28597197 +Ru 2.72228037 1.58631301 12.30358277 +Ru 5.463175 1.57680281 12.30279313 +Ru 1.36906421 3.94507907 12.3057785 +Ru 4.08605634 3.94550742 12.29106041 +Ru 6.816936 3.94086478 12.30932227 +Ru 2.72432937 6.30434805 12.31262712 +Ru 5.44598315 6.29792599 12.33364126 +Ru 8.19137213 6.30296553 12.3088658 +Ru 0.02604939 0.02775141 14.37756536 +Ru 2.72391493 0.01644403 14.39393075 +Ru 5.48171312 0.01024592 14.4465302 +Ru 1.33084274 2.34439293 14.37536112 +Ru 4.05518681 2.27853641 14.41069295 +Ru 6.82719531 2.4215078 14.42182237 +Ru 2.70059323 4.74604757 14.48804277 +Ru 5.55719351 4.73568844 14.48407262 +Ru 8.2300021 4.73584165 14.38967977 +C 4.85098855 3.60743168 16.87776216 +C 6.2669065 3.2544054 16.30644753 +C 4.07567659 3.89931125 15.6176135 +H 4.41157361 2.78675192 17.46294952 +H 4.8919298 4.4923027 17.52631824 +H 7.07726818 3.66787102 16.91649979 +H 6.24226038 1.82049313 16.45741035 +O 4.17516168 0.32674893 17.84612124 +O 6.06755309 0.57138671 16.55206089 +C 5.56583543 0.00864232 17.72077354 +C 3.60162954 -0.21637217 19.03333157 +H 5.69187342 -1.08548407 17.68516988 +H 6.11216555 0.41886206 18.58801529 +H 4.0986683 0.16958733 19.93435465 +H 3.66082121 -1.31410273 19.0421416 +H 2.55495369 0.08672809 19.04249513 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 293, +label = "O=C(O)[Pt] + OC#[Pt] <=> C$[Pt] + O=C(O)O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.30214e-11,'m^2/(molecule*s)'), n=1.27703, Ea=(204.725,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02512, dn = +|- 0.00319625, dEa = +|- 0.0201299 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} +6 *3 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *5 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {4,S} {5,S} +2 *3 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 +8 *4 C u0 p0 c0 {9,Q} +9 *5 X u0 p0 c0 {8,Q} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00267584 1.56689839 12.32620805 +Ru 2.72754473 1.56944472 12.33067963 +Ru 5.46226618 1.57425016 12.31364259 +Ru 1.36473568 3.93899197 12.29938359 +Ru 4.08583848 3.94344301 12.28737953 +Ru 6.82717475 3.93966873 12.29173083 +Ru 2.74050514 6.30640828 12.31552912 +Ru 5.45884155 6.33351623 12.26656507 +Ru 8.18588947 6.30376317 12.32652565 +Ru -0.03236038 -0.00757313 14.4949969 +Ru 2.78905354 0.00258245 14.47991383 +Ru 5.47421792 -0.01102657 14.40404939 +Ru 1.3764801 2.40563258 14.37489316 +Ru 4.05037495 2.36009114 14.41543204 +Ru 6.85730367 2.38219408 14.4387269 +Ru 2.67946149 4.71968234 14.37365431 +Ru 5.44951874 4.63918892 14.41581518 +Ru 8.2430858 4.72719531 14.37893548 +O 4.45823468 3.20078979 16.83901232 +O 6.73163322 3.16356582 16.53864103 +C 5.6425437 3.8258611 16.31971723 +H 4.76364549 2.5155306 17.46681742 +O 5.6875326 5.336466 17.18447396 +C 5.48247916 6.25320607 15.56244464 +H 4.80639672 5.41620012 17.5957779 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 294, +label = "CC(O)[Pt] + C=C=C=[Pt] <=> CC(O)=[Pt] + C=C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.69258e-12,'m^2/(molecule*s)'), n=0.635613, Ea=(79.4374,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03461, dn = +|- 0.00438337, dEa = +|- 0.0276064 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 C u0 p0 c0 {11,D} {13,S} {14,S} +11 C u0 p0 c0 {10,D} {12,D} +12 *1 C u0 p0 c0 {11,D} {15,D} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 *2 X u0 p0 c0 {12,D} +products: +1 *1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {10,S} {14,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *3 C u0 p0 c0 {8,S} {9,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0229475 1.56788148 12.29559243 +Ru 2.73157409 1.56772051 12.30116926 +Ru 5.45164576 1.57217512 12.31467498 +Ru 1.38572271 3.94397618 12.28449517 +Ru 4.09301083 3.94506406 12.27489812 +Ru 6.82848178 3.96019531 12.29913577 +Ru 2.72656663 6.29865532 12.26893666 +Ru 5.45207843 6.30158612 12.30380216 +Ru 8.18666207 6.31836856 12.30038354 +Ru -0.02381872 0.0399647 14.47492614 +Ru 2.71926959 -0.05237119 14.71577826 +Ru 5.49796787 0.02990419 14.37847764 +Ru 1.43588815 2.4179064 14.45311807 +Ru 4.16008821 2.39651111 14.38900046 +Ru 6.79418247 2.35028184 14.35743062 +Ru 2.80324555 4.77124084 14.3584728 +Ru 5.54002835 4.70224411 14.48772761 +Ru 8.25566172 4.72008893 14.34688346 +O 7.82895778 4.78505998 16.52472573 +C 5.69597507 5.41123316 17.48939217 +C 6.52605864 5.4161716 16.2132969 +H 4.74512288 5.91796359 17.33986504 +H 6.2360438 5.88235473 18.31927843 +H 5.48000998 4.37144969 17.76503857 +H 7.26136494 6.78227363 16.28195192 +H 7.69157541 3.87845115 16.86275744 +C 1.43006412 2.51583851 17.80884681 +C 1.34898215 1.98487657 16.58440385 +C 1.1949368 0.87019088 15.80407409 +H 1.64280992 3.56563871 17.96821486 +H 1.32719339 1.88539908 18.68966951 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 295, +label = "OC[Pt] + O=[Pt] <=> OC=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.26327e-10,'m^2/(molecule*s)'), n=1.72514, Ea=(140.253,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04286, dn = +|- 0.00540652, dEa = +|- 0.0340501 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 *1 O u0 p2 c0 {8,D} +8 *2 X u0 p0 c0 {7,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {5,S} {7,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 *5 X u0 p0 c0 {5,D} + +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01808218 1.5729295 12.30729881 +Ru 2.72355431 1.57960619 12.30826039 +Ru 5.45301308 1.57313115 12.27771674 +Ru 1.36176628 3.93581361 12.29559009 +Ru 4.09416258 3.92689008 12.32675667 +Ru 6.81253688 3.93422141 12.29920952 +Ru 2.72652916 6.30150289 12.30158147 +Ru 5.45348904 6.30308707 12.28023769 +Ru 8.19199853 6.30091651 12.31941003 +Ru 0.02935077 -0.02395018 14.37743209 +Ru 2.68189696 -0.00400383 14.36454089 +Ru 5.4641241 -0.05041458 14.43854286 +Ru 1.37671404 2.34883209 14.37338899 +Ru 3.99796921 2.35514281 14.44659971 +Ru 6.83105596 2.3981706 14.48868987 +Ru 2.73609833 4.72519214 14.38058454 +Ru 5.45450362 4.75358611 14.47421047 +Ru 8.22405561 4.73575122 14.39545982 +O 7.59072344 4.46317244 16.59510922 +C 6.36004707 3.82132832 16.1122945 +H 5.62367299 3.82189471 16.93285437 +H 6.09305051 2.34943908 16.21670951 +H 8.16138369 3.79203876 17.01049805 +O 5.25815203 1.46010654 15.83552943 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 296, +label = "CC(O)[Pt] + N#[Pt] <=> CC(O)=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.13064e-09,'m^2/(molecule*s)'), n=-0.103075, Ea=(96.7834,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06731, dn = +|- 0.00839208, dEa = +|- 0.0528531 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00798304 1.57917349 12.30712178 +Ru 2.75152728 1.58597866 12.33165707 +Ru 5.45527899 1.56959639 12.29130334 +Ru 1.37418047 3.94455926 12.30342644 +Ru 4.09636473 3.93433291 12.26376086 +Ru 6.81198973 3.93531567 12.3307729 +Ru 2.73092782 6.29438219 12.29100564 +Ru 5.45825355 6.28738385 12.32073868 +Ru 8.19203126 6.30675748 12.28175471 +Ru 0.01714959 0.05274041 14.35836975 +Ru 2.6874667 -0.0325749 14.3828618 +Ru 5.43043107 0.00683216 14.45683361 +Ru 1.33792247 2.33677393 14.38496011 +Ru 4.0661263 2.32127139 14.61761747 +Ru 6.87652238 2.35362035 14.39911407 +Ru 2.6473652 4.79508541 14.46193385 +Ru 5.50662924 4.77639342 14.47504963 +Ru 8.20177798 4.73537212 14.39049327 +O 6.23481695 1.92751409 16.54880042 +C 4.32602366 0.65110612 17.35655682 +C 5.03323886 1.15941279 16.1148292 +H 3.34535258 0.23319681 17.11107247 +H 4.19138064 1.46775202 18.08003058 +H 4.91715808 -0.14093582 17.84003008 +H 3.55937006 2.92182556 16.0828074 +H 6.85960801 1.3093462 16.97228252 +N 4.06000281 4.16181976 15.61563008 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 297, +label = "[Pt]=CCC#[Pt] + CC(O)=[Pt] <=> [Pt]CCC#[Pt] + C=C(O)[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.55617e-08,'m^2/(molecule*s)'), n=0.463392, Ea=(112.262,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01108, dn = +|- 0.00141915, dEa = +|- 0.0089378 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {3,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *5 X u0 p0 c0 {3,D} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} +products: +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0047015 1.57144028 12.29761084 +Ru 2.71896424 1.58857676 12.3176605 +Ru 5.48845569 1.58636137 12.33532182 +Ru 1.3564674 3.94666641 12.27846959 +Ru 4.07754709 3.93627398 12.2712141 +Ru 6.81719114 3.92342985 12.30868601 +Ru 2.72019415 6.30906283 12.25387318 +Ru 5.44072686 6.30042551 12.29879034 +Ru 8.19119549 6.30776452 12.30811278 +Ru 0.04322028 -0.00173462 14.41489256 +Ru 2.76783657 -0.0167011 14.38973768 +Ru 5.46923052 -0.01969503 14.37756194 +Ru 1.35721789 2.30932251 14.44541467 +Ru 4.09279783 2.26303285 14.43688379 +Ru 6.85663754 2.3802637 14.77499285 +Ru 2.71864386 4.74220405 14.47701644 +Ru 5.5265525 4.70290295 14.43764255 +Ru 8.25286364 4.73118787 14.36878991 +C 4.81998828 3.78591182 16.92847364 +C 6.20629165 3.94227426 16.26113634 +C 4.03297951 3.84853552 15.64164145 +H 4.66255026 2.86455644 17.50831794 +H 4.601042 4.63663446 17.58979311 +H 6.96010829 4.4725052 16.85633186 +O 1.88786977 0.56431241 16.79055401 +C -0.3741343 1.59915188 16.79717053 +C 0.78175376 1.08398593 16.00868915 +H -1.02967513 0.83169884 17.22141953 +H -0.03811746 2.28729967 17.58865598 +H -1.29959201 2.67013814 16.48183348 +H 1.55199978 -0.14150239 17.37341679 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 298, +label = "O=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + O=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.36386e-15,'m^2/(molecule*s)'), n=2.42579, Ea=(159.543,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00985, dn = +|- 0.00126255, dEa = +|- 0.00795153 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {5,T} +4 *3 H u0 p0 c0 {2,S} +5 *5 X u0 p0 c0 {3,T} +6 O u0 p2 c0 {7,S} {8,S} +7 *4 C u0 p0 c0 {6,S} {9,T} +8 H u0 p0 c0 {6,S} +9 *6 X u0 p0 c0 {7,T} +products: +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {4,D} +4 *5 X u0 p0 c0 {3,D} +5 O u0 p2 c0 {6,S} {8,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *3 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 *6 X u0 p0 c0 {6,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00841517 1.57988007 12.30629779 +Ru 2.73100044 1.56081816 12.30769629 +Ru 5.45405923 1.57923968 12.3059224 +Ru 1.35734182 3.92989289 12.31432363 +Ru 4.1044339 3.93060559 12.3147249 +Ru 6.82529847 3.95140009 12.27932273 +Ru 2.73186522 6.31195387 12.31677381 +Ru 5.4600775 6.30255167 12.29755061 +Ru 8.19259754 6.30148301 12.29593896 +Ru -0.02106799 0.00523159 14.38959996 +Ru 2.73213041 0.0387295 14.63913015 +Ru 5.48580067 0.00378102 14.38880963 +Ru 1.39282148 2.35686453 14.38579363 +Ru 4.07062007 2.35607117 14.38509418 +Ru 6.82663633 2.31869937 14.46543025 +Ru 2.73099971 4.72179296 14.37768848 +Ru 5.40192474 4.7615177 14.43254231 +Ru 8.25255812 4.76206759 14.42969628 +O 6.8518122 3.94329913 18.14591761 +C 6.84149619 4.39245172 17.02872827 +C 6.82948743 3.96791564 15.66160862 +H 6.83706997 5.69261973 16.87289999 +O 2.61147217 0.60395298 17.60641135 +C 2.68872639 -0.06642258 16.47139256 +H 2.59942894 0.02924146 18.39575168 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 299, +label = "CC(O)[Pt] + O=[Pt] <=> CC(O)=[Pt] + O[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.31358e-14,'m^2/(molecule*s)'), n=1.78446, Ea=(139.425,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04135, dn = +|- 0.00521963, dEa = +|- 0.0328731 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 *1 O u0 p2 c0 {11,D} +11 *2 X u0 p0 c0 {10,D} +products: +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {6,S} {10,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00361047 1.56981502 12.31028636 +Ru 2.73021361 1.56752757 12.28716485 +Ru 5.45339954 1.58279666 12.30513322 +Ru 1.37283983 3.93138512 12.28101972 +Ru 4.09292594 3.93416456 12.30622421 +Ru 6.82747548 3.93811119 12.32476587 +Ru 2.73756569 6.31500802 12.29401454 +Ru 5.46745895 6.30236779 12.31929078 +Ru 8.19232545 6.3102325 12.31215642 +Ru 0.00041 0.01337364 14.36906782 +Ru 2.74553281 -0.00028984 14.39251421 +Ru 5.46813742 0.01303371 14.38206447 +Ru 1.39122675 2.37668105 14.44043883 +Ru 4.15808201 2.35450748 14.50931848 +Ru 6.84619327 2.3366252 14.37431652 +Ru 2.68100984 4.73028546 14.37972633 +Ru 5.47488094 4.74109308 14.4250189 +Ru 8.20354801 4.73650702 14.39975139 +O 4.92792827 4.19355942 16.6352265 +C 4.53907659 2.02043767 17.66741141 +C 4.28995218 2.9041755 16.47221402 +H 4.0386008 1.0615023 17.53449896 +H 4.1575169 2.48768415 18.58538496 +H 5.61201364 1.82330305 17.802041 +H 2.92315695 3.25514373 16.35982111 +H 5.6450791 4.15772543 17.29426279 +O 1.83441415 3.6935932 16.00715572 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 300, +label = "[Pt]=CCC#[Pt] + O=CC=[Pt] <=> O=CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.09995e-08,'m^2/(molecule*s)'), n=0.509849, Ea=(113.455,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01196, dn = +|- 0.00153221, dEa = +|- 0.00964981 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 O u0 p2 c0 {11,D} +10 *4 C u0 p0 c0 {11,S} {12,S} {14,D} +11 C u0 p0 c0 {9,D} {10,S} {13,S} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {11,S} +14 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {10,D} +9 *4 C u0 p0 c0 {10,S} {11,S} {12,S} {14,S} +10 C u0 p0 c0 {8,D} {9,S} {13,S} +11 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {10,S} +14 *6 X u0 p0 c0 {9,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01082444 1.57756619 12.29628125 +Ru 2.72246967 1.58591207 12.2889923 +Ru 5.47368662 1.58665696 12.32350205 +Ru 1.36173116 3.94417833 12.29886742 +Ru 4.08335148 3.93388688 12.2798879 +Ru 6.83175524 3.92867027 12.29635071 +Ru 2.72838497 6.28529376 12.29227795 +Ru 5.45054418 6.30974469 12.28559241 +Ru 8.19526717 6.29035981 12.32946561 +Ru 0.03498584 0.01146972 14.37773402 +Ru 2.76646326 0.0378903 14.37810861 +Ru 5.44853727 -0.03248634 14.38316634 +Ru 1.34000992 2.29995503 14.43075391 +Ru 4.08351758 2.27298663 14.42130972 +Ru 6.78657716 2.29578981 14.61383345 +Ru 2.69551364 4.70701012 14.49353267 +Ru 5.50446314 4.7922255 14.44400156 +Ru 8.24049152 4.71619918 14.41228079 +C 5.21529538 4.2547874 16.49786843 +C 6.55527261 3.79593661 15.98317016 +C 4.07432871 3.78109579 15.67127848 +H 5.09276364 4.56220646 17.54087038 +H 5.25896367 5.49353997 16.07194586 +H 7.39665738 4.08271482 16.63532141 +O -1.29708212 1.2689643 16.52832594 +C -0.12077437 0.74842583 16.75311695 +C 1.08513189 1.07559299 16.08679047 +H -0.09612042 0.06911313 17.6149372 +H 1.9632801 0.67143157 16.62149072 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 301, +label = "C=CC[Pt] + N#[Pt] <=> C=CC=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.1501e-09,'m^2/(molecule*s)'), n=0.782475, Ea=(120.815,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01849, dn = +|- 0.0023605, dEa = +|- 0.0148664 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {1,S} +10 *1 N u0 p1 c0 {11,T} +11 *2 X u0 p0 c0 {10,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {11,D} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {5,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00361672 1.59224109 12.31503982 +Ru 2.72420064 1.58447471 12.32730799 +Ru 5.4672395 1.58225138 12.29543773 +Ru 1.37270169 3.95628654 12.30378646 +Ru 4.13173969 3.9622676 12.34377326 +Ru 6.82360565 3.95519012 12.27717655 +Ru 2.73409081 6.31941512 12.29172462 +Ru 5.45877734 6.30978056 12.27542588 +Ru 8.17970744 6.3226275 12.32408108 +Ru -0.068459 0.06646929 14.44483559 +Ru 2.75527071 0.09137201 14.46470022 +Ru 5.46259536 -0.00946737 14.38577701 +Ru 1.40047753 2.43349149 14.36053033 +Ru 4.07570441 2.35540512 14.40673206 +Ru 6.81507831 2.34599794 14.56526579 +Ru 2.71261448 4.72100273 14.37621683 +Ru 5.45528748 4.76877728 14.60523884 +Ru 8.26961732 4.75429972 14.39557756 +C 6.84415767 2.85353325 16.69738742 +C 6.91678719 4.05037945 15.91918634 +C 5.68898062 2.02471633 16.52370181 +H 7.67303256 2.56027164 17.33952954 +H 7.74538813 4.76723522 16.28471824 +H 5.01857979 5.31402167 16.13340847 +H 5.67067646 1.05887811 17.01236721 +H 4.72606013 2.5594339 16.55889498 +N 5.40606364 6.5852222 15.64616565 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 302, +label = "[Pt]=CCC#[Pt] + CC=[Pt] <=> CC[Pt] + [Pt]C=CC#[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.98538e-07,'m^2/(molecule*s)'), n=0.442018, Ea=(122.614,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02143, dn = +|- 0.00273136, dEa = +|- 0.017202 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *6 X u0 p0 c0 {8,S} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00204801 1.55912481 12.26837291 +Ru 2.72351991 1.57915151 12.29819504 +Ru 5.47164481 1.58593044 12.30768932 +Ru 1.37489174 3.9408953 12.30885663 +Ru 4.08160162 3.95511993 12.26783384 +Ru 6.81329793 3.93067323 12.3095956 +Ru 2.73849394 6.29849145 12.31317865 +Ru 5.45211563 6.29888753 12.32367034 +Ru 8.19484075 6.30321045 12.3097244 +Ru -0.00236978 0.05389382 14.37565167 +Ru 2.73487749 0.01176585 14.39295064 +Ru 5.46532361 0.0028437 14.44478161 +Ru 1.31770558 2.33913841 14.36575539 +Ru 4.07226311 2.23465408 14.44931926 +Ru 6.85731391 2.39973791 14.46145942 +Ru 2.70821208 4.73112991 14.4957466 +Ru 5.5376553 4.7640768 14.48223795 +Ru 8.23106877 4.71743333 14.39113141 +C 5.10379875 3.66929987 16.71273335 +C 6.46509685 3.59192889 16.11109905 +C 4.09723252 3.88028556 15.61885207 +H 5.00473386 4.25190933 17.63751706 +H 4.78955787 2.40884695 16.84643509 +H 7.26718483 3.87477098 16.80160237 +C 3.25855894 0.7083345 17.31469705 +C 4.28432673 1.11825907 16.24583076 +H 3.69639047 0.82033771 18.31435935 +H 2.36309514 1.33296639 17.26370191 +H 2.93826876 -0.33640731 17.23073716 +H 5.2808427 0.64201412 16.47268598 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 303, +label = "CC[Pt] + CN[Pt] <=> CC=[Pt] + CN + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.60693e-13,'m^2/(molecule*s)'), n=2.77695, Ea=(93.7443,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03979, dn = +|- 0.00502761, dEa = +|- 0.0316638 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *1 X u0 p0 c0 {1,S} +8 *4 C u0 p0 c0 {9,S} {10,S} {11,S} {15,S} +9 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +10 H u0 p0 c0 {8,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {8,S} +products: +1 *2 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00372908 1.57682034 12.30461025 +Ru 2.73385986 1.57846659 12.30054825 +Ru 5.47610368 1.59434284 12.3087642 +Ru 1.35105465 3.93804896 12.30213906 +Ru 4.09726348 3.94222763 12.29856878 +Ru 6.83312692 3.93140347 12.29001704 +Ru 2.7320594 6.31052442 12.28541144 +Ru 5.45118343 6.30004886 12.31949577 +Ru 8.18570147 6.30372694 12.30250251 +Ru -0.02510947 0.02397996 14.43697305 +Ru 2.73519002 0.05041301 14.36950398 +Ru 5.40442695 -0.02381862 14.36595185 +Ru 1.43469725 2.38811792 14.36058155 +Ru 4.05471347 2.35392702 14.38799079 +Ru 6.84780216 2.36710546 14.64036868 +Ru 2.71070987 4.72410208 14.37470065 +Ru 5.44874167 4.73677452 14.41692406 +Ru 8.21911921 4.78140296 14.46228378 +C 7.40625697 4.05168535 17.34630493 +C 6.90895943 4.05513481 15.89647254 +H 7.4485323 5.07528538 17.73525517 +H 8.41150107 3.63042458 17.4210174 +H 6.73320846 3.47733809 17.99700702 +H 5.81272422 4.5564963 16.13433726 +H 6.40649645 1.55116746 16.05409466 +N 7.63069921 0.82367447 16.352177 +C 7.04774889 0.04491013 17.47750518 +H 6.13964013 -0.46056719 17.14433818 +H 7.76897618 -0.71351738 17.79241938 +H 6.81077812 0.69722158 18.32449791 +H 8.35760555 1.4284257 16.72964749 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 304, +label = "[Pt]=CCC#[Pt] + CCC=[Pt] <=> [Pt]CCC#[Pt] + CC=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.46828e-09,'m^2/(molecule*s)'), n=1.5732, Ea=(117.85,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01845, dn = +|- 0.00235559, dEa = +|- 0.0148354 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *5 X u0 p0 c0 {3,D} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *6 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *5 X u0 p0 c0 {3,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *6 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01259267 1.55990589 12.27474361 +Ru 2.72653895 1.59459277 12.30923144 +Ru 5.47102268 1.58751586 12.31237634 +Ru 1.36769902 3.94594909 12.3218682 +Ru 4.09075201 3.94794039 12.26713077 +Ru 6.81706229 3.92474995 12.3116128 +Ru 2.73137819 6.31361964 12.3079869 +Ru 5.44172517 6.30521596 12.30623433 +Ru 8.18511534 6.31396703 12.29854143 +Ru -0.00853999 0.00926476 14.46214234 +Ru 2.76199455 0.00345648 14.36984555 +Ru 5.42432418 -0.00988537 14.38276595 +Ru 1.33481732 2.36367857 14.40060905 +Ru 4.07589849 2.29211867 14.4265211 +Ru 6.78471694 2.44158605 14.58870196 +Ru 2.6950838 4.77087267 14.4848781 +Ru 5.5167293 4.75937584 14.45267236 +Ru 8.21968825 4.79108591 14.37142594 +C 4.81685926 3.72196397 16.92237544 +C 6.28076009 3.56206385 16.41048381 +C 4.07018381 3.915934 15.62752806 +H 4.47584275 2.83564805 17.47892531 +H 4.71208083 4.59200123 17.58563273 +H 6.96755503 4.32991619 16.79410726 +C 7.57000236 1.37508205 17.23771818 +C 8.41517377 1.36082902 18.48903225 +C 8.1451577 1.52829515 15.90574423 +H 6.68559199 0.73679887 17.27678314 +H 6.81931331 2.57733062 17.0903306 +H 9.19179652 2.13027479 18.46145696 +H 8.91502991 0.3914608 18.61622261 +H 7.79545782 1.52666078 19.37297818 +H 9.17569197 2.08937316 16.15733822 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 305, +label = "[Pt]CCC#[Pt] + [Pt]N=C <=> [Pt]=CCC#[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.61175e-08,'m^2/(molecule*s)'), n=0.781455, Ea=(159.093,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03543, dn = +|- 0.0044857, dEa = +|- 0.0282509 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01368555 1.55965816 12.26341714 +Ru 2.72087084 1.60103258 12.31782688 +Ru 5.48225297 1.59755495 12.33780541 +Ru 1.36610561 3.93294846 12.33033348 +Ru 4.08560637 3.94094836 12.25984738 +Ru 6.81837139 3.91903606 12.29927896 +Ru 2.73812545 6.30150031 12.29208329 +Ru 5.4461628 6.30359244 12.2877549 +Ru 8.19408007 6.3097549 12.29652927 +Ru 0.02222498 -0.02329181 14.41301943 +Ru 2.78440324 -0.00428221 14.35635828 +Ru 5.42823134 -0.02006127 14.37976351 +Ru 1.37025326 2.36274996 14.47800328 +Ru 4.07810401 2.28426419 14.44211479 +Ru 6.79617617 2.38026207 14.70044872 +Ru 2.7308786 4.75910244 14.4867823 +Ru 5.53930306 4.74163316 14.43830384 +Ru 8.22276668 4.77314966 14.37465772 +C 4.94347187 3.76692975 16.88794498 +C 6.30526141 3.84067165 16.1657632 +C 4.09057004 3.90243699 15.6430856 +H 4.76645349 2.84383629 17.46155496 +H 4.81213332 4.61946853 17.56867174 +H 7.12798679 4.20650457 16.79495729 +H 6.99854338 1.593165 16.20437569 +N 8.27795015 1.40073683 15.85783666 +C 9.26668138 2.00557451 16.62534162 +H 8.99536332 2.88987304 17.19581486 +H 9.98013877 1.33443691 17.09759731 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 306, +label = "CC[Pt] + O[Pt] <=> CC=[Pt] + O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.02435e-11,'m^2/(molecule*s)'), n=2.04386, Ea=(62.13,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.05578, dn = +|- 0.00699316, dEa = +|- 0.0440427 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *1 X u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *5 X u0 p0 c0 {4,S} +products: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {6,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00792199 1.58537065 12.31574896 +Ru 2.73699953 1.57753171 12.30399 +Ru 5.4650507 1.58396886 12.29424718 +Ru 1.35451938 3.93887202 12.32005041 +Ru 4.09429917 3.93996434 12.30121546 +Ru 6.83761884 3.94255376 12.25659647 +Ru 2.72723221 6.309397 12.29637965 +Ru 5.45199767 6.30768451 12.32213369 +Ru 8.18175778 6.299954 12.32188532 +Ru 0.00078723 0.01057237 14.41902134 +Ru 2.74597493 0.03699825 14.37706566 +Ru 5.44004739 0.00282025 14.3849516 +Ru 1.41669862 2.37385862 14.37604861 +Ru 4.06755408 2.35523377 14.38368242 +Ru 6.81407216 2.34093105 14.51036149 +Ru 2.70766816 4.72305003 14.37835817 +Ru 5.47511891 4.71213085 14.40478389 +Ru 8.2249706 4.74867194 14.47946624 +C 7.41569422 3.83600226 17.33103439 +C 6.91768878 3.90431939 15.886674 +H 6.72587147 3.23918425 17.93979605 +H 7.47535932 4.83752911 17.77185072 +H 8.39986213 3.36874961 17.38048741 +H 5.85029488 4.44505596 16.12259594 +H 7.32762033 1.30064927 15.88918386 +O 8.1796214 0.32403489 16.54564451 +H 7.59027593 -0.33453535 16.95186457 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 307, +label = "C=C=C[Pt] + NN=[Pt] <=> C=C=C=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.13513e-08,'m^2/(molecule*s)'), n=0.54335, Ea=(239.975,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01917, dn = +|- 0.0024468, dEa = +|- 0.0154099 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 N u0 p1 c0 {9,S} {10,S} {11,S} +9 *1 N u0 p1 c0 {8,S} {12,D} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *2 X u0 p0 c0 {9,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {7,D} {9,D} +9 *3 C u0 p0 c0 {8,D} {12,D} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *5 X u0 p0 c0 {9,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00358354 1.58556803 12.30785681 +Ru 2.72174923 1.56596344 12.26762159 +Ru 5.45680009 1.57884267 12.29762215 +Ru 1.36964832 3.95154304 12.30011024 +Ru 4.10326962 3.95195551 12.28949787 +Ru 6.82179243 3.94974381 12.31306626 +Ru 2.72724318 6.30210187 12.31341801 +Ru 5.45637415 6.31230033 12.30344102 +Ru 8.18703901 6.30835471 12.29911975 +Ru -0.04844493 0.08748391 14.42138778 +Ru 2.7362564 0.01487098 14.37008343 +Ru 5.48027156 -0.03573586 14.46805 +Ru 1.39596724 2.37582267 14.36054097 +Ru 4.07842502 2.33854609 14.41537807 +Ru 6.89675386 2.41297626 14.45822232 +Ru 2.72895206 4.68244175 14.48193767 +Ru 5.49447201 4.80127251 14.49222937 +Ru 8.2279814 4.76526092 14.3876175 +C 3.15735301 4.37469999 16.64101701 +C 4.38871744 3.94476151 16.07286197 +C 5.38075132 3.02222718 15.89194398 +H 2.56955946 3.61803721 17.16074716 +H 3.12072636 5.36192787 17.09133823 +H 6.09647735 1.83962207 16.19845577 +N 7.24128624 0.44534772 17.32656836 +N 6.78977119 0.73848507 16.02177524 +H 6.72804025 0.98140506 18.02521248 +H 8.24173849 0.60931467 17.42235742 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 308, +label = "O=CC[Pt] + [Pt]N=C <=> O=CC=[Pt] + C=N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.64111e-05,'m^2/(molecule*s)'), n=-0.525632, Ea=(177.801,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0273, dn = +|- 0.00346981, dEa = +|- 0.0218528 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {1,S} +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {10,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {11,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 *5 X u0 p0 c0 {7,S} +products: +1 *2 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 *1 X u0 p0 c0 +7 O u0 p2 c0 {9,D} +8 *4 C u0 p0 c0 {9,S} {10,S} {12,D} +9 C u0 p0 c0 {7,D} {8,S} {11,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {9,S} +12 *5 X u0 p0 c0 {8,D} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00622274 1.56717401 12.3184364 +Ru 2.73231361 1.56188955 12.31854151 +Ru 5.46184473 1.56873677 12.30209095 +Ru 1.36861246 3.92810072 12.31114611 +Ru 4.09037917 3.93185623 12.29339117 +Ru 6.82096935 3.94029122 12.29016255 +Ru 2.73502401 6.30648218 12.31391014 +Ru 5.46137004 6.31141697 12.29447589 +Ru 8.18635117 6.30909802 12.30986274 +Ru -0.01089096 -0.01019713 14.39087429 +Ru 2.74314586 -0.01535939 14.51018504 +Ru 5.49556428 -0.01252458 14.38675724 +Ru 1.37463573 2.36528504 14.38267565 +Ru 4.08621171 2.35680721 14.38061392 +Ru 6.83751795 2.38061473 14.41874691 +Ru 2.73906316 4.71977797 14.37666011 +Ru 5.4619597 4.67246904 14.38516173 +Ru 8.24676865 4.70279947 14.36250637 +O 4.96768869 2.72227901 18.02295736 +C 6.02402642 4.0593333 16.32199044 +C 4.96404578 3.70623061 17.28291921 +H 6.93291973 3.45071652 16.53670946 +H 6.43425384 5.31026158 16.52097969 +H 4.12443715 4.43511854 17.33389991 +N 2.77873542 -0.47657934 16.5054285 +C 2.9920899 0.08558817 17.62715184 +H 3.2599406 1.13682213 17.73006118 +H 2.92137124 -0.50263665 18.5480886 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 309, +label = "CCC#[Pt] + N=[Pt] <=> CN[Pt] + C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.76228e-09,'m^2/(molecule*s)'), n=1.92218, Ea=(408.813,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.15089, dn = +|- 0.0181057, dEa = +|- 0.114029 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *5 X u0 p0 c0 {3,T} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 H u0 p0 c0 {10,S} +12 *6 X u0 p0 c0 {10,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *5 X u0 p0 c0 {2,D} +6 *4 N u0 p1 c0 {7,S} {11,S} {12,S} +7 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {6,S} +12 *6 X u0 p0 c0 {6,S} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0145214 1.56265478 12.2906026 +Ru 2.72652592 1.57395274 12.25745232 +Ru 5.46077974 1.57468075 12.30676638 +Ru 1.37079569 3.92777007 12.30804371 +Ru 4.09738723 3.93669269 12.29736835 +Ru 6.81214718 3.92761413 12.31993172 +Ru 2.76100735 6.31912017 12.31324824 +Ru 5.461942 6.31712504 12.26900288 +Ru 8.18284292 6.3144058 12.30526174 +Ru -0.00719447 0.01497033 14.55730251 +Ru 2.75072935 0.00667136 14.36582552 +Ru 5.42533291 -0.04996391 14.38516323 +Ru 1.39505942 2.39163992 14.37611883 +Ru 4.10930209 2.37509876 14.49119962 +Ru 6.81684925 2.39599135 14.46305443 +Ru 2.66843351 4.72756633 14.37773301 +Ru 5.50821534 4.69118204 14.42873954 +Ru 8.20981051 4.74066247 14.37176466 +C 5.46891952 3.28091005 17.23684051 +C 4.51676902 5.33542156 17.45695752 +C 5.37830372 3.160249 15.84347532 +H 4.81668365 2.68249137 17.87205094 +H 6.40969802 3.5909301 17.68689655 +H 4.41195495 5.53304322 18.51932088 +H 3.72228567 4.8191602 16.95483619 +H 5.41646262 5.65529093 16.97365932 +N -0.38620322 -0.07634722 16.37414323 +H -1.24389544 0.1728642 16.88137682 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 310, +label = "O=CC[Pt] + [Pt] <=> CC=O + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(0.000399335,'m^2/(molecule*s)'), n=-0.911196, Ea=(44.3784,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0519, dn = +|- 0.00651923, dEa = +|- 0.0410579 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {9,S} +9 *4 X u0 p0 c0 {8,S} +products: +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 +9 *4 X u0 p0 c0 + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00356839 1.58177989 12.30310071 +Ru 2.7289899 1.57522792 12.31845237 +Ru 5.46461994 1.57280122 12.31426401 +Ru 1.36550387 3.93717778 12.30065762 +Ru 4.09508476 3.94188887 12.30546983 +Ru 6.82240075 3.93367784 12.31457443 +Ru 2.72201431 6.30488895 12.28979417 +Ru 5.46177555 6.29922487 12.30649018 +Ru 8.19275776 6.30625693 12.30961758 +Ru 0.00134213 -0.00779634 14.3819118 +Ru 2.71470047 0.01867245 14.39295699 +Ru 5.47246258 -0.00609306 14.37753542 +Ru 1.40364862 2.3293781 14.37386072 +Ru 4.07840132 2.36079275 14.37744012 +Ru 6.81478009 2.3433928 14.44703975 +Ru 2.74957552 4.73455617 14.38307504 +Ru 5.40688411 4.75429204 14.38022315 +Ru 8.19328787 4.74405107 14.47738389 +O 6.74949018 2.4815208 16.6115745 +C 7.98692572 4.50936349 16.81819841 +C 7.14089699 3.47122627 17.30102752 +H 8.19388654 5.32718682 17.5014098 +H 8.93047336 4.09701702 16.38381052 +H 6.77435265 3.52018144 18.33442973 +H 7.13536049 5.30260347 15.75934874 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 311, +label = "OC[Pt] + O=C(O)[Pt] <=> O=C(O)CO + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.19428e-08,'m^2/(molecule*s)'), n=0.869161, Ea=(122.149,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00174, dn = +|- 0.000223584, dEa = +|- 0.00140813 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} +7 O u0 p2 c0 {9,S} {10,S} +8 O u0 p2 c0 {9,D} +9 *2 C u0 p0 c0 {7,S} {8,D} {11,S} +10 H u0 p0 c0 {7,S} +11 *4 X u0 p0 c0 {9,S} +products: +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 +11 *4 X u0 p0 c0 + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00501855 1.57715871 12.30755927 +Ru 2.73544763 1.57971097 12.3071365 +Ru 5.45022813 1.57693633 12.31253139 +Ru 1.37553599 3.92990714 12.29430412 +Ru 4.09262708 3.93146605 12.29464661 +Ru 6.81605681 3.9304387 12.29834568 +Ru 2.72961224 6.2950483 12.31525112 +Ru 5.45742691 6.29490157 12.31617374 +Ru 8.19021589 6.30637081 12.30963173 +Ru 0.00119851 -0.01201732 14.36785284 +Ru 2.67585293 -0.01987045 14.39324285 +Ru 5.49629476 -0.0251287 14.4137997 +Ru 1.33836935 2.38754905 14.37874021 +Ru 4.08501553 2.35070749 14.6311121 +Ru 6.8592991 2.38818916 14.38729407 +Ru 2.72136195 4.71650879 14.37617274 +Ru 5.46056983 4.73194271 14.36289403 +Ru 8.19164171 4.69659606 14.36910945 +O 5.7895423 2.9223816 17.33216252 +C 4.42984291 2.84131619 17.04349697 +H 4.06567431 3.82201584 16.74160654 +H 3.81307805 2.46575417 17.86326026 +H 6.10835214 2.01694161 17.50536455 +O 2.94669226 0.52572853 16.69387256 +O 5.22020589 0.38132976 16.58447722 +C 4.19189436 1.0631174 16.20734669 +H 3.17333367 -0.27290908 17.21226744 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 312, +label = "OC[Pt] + NN=[Pt] <=> OC=[Pt] + NN[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.12347e-10,'m^2/(molecule*s)'), n=1.39968, Ea=(129.816,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01787, dn = +|- 0.00228189, dEa = +|- 0.0143713 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {2,S} +7 N u0 p1 c0 {8,S} {9,S} {10,S} +8 *1 N u0 p1 c0 {7,S} {11,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 X u0 p0 c0 {1,S} +7 O u0 p2 c0 {8,S} {10,S} +8 *3 C u0 p0 c0 {7,S} {9,S} {11,D} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00117846 1.58182203 12.29665347 +Ru 2.72809523 1.58388964 12.31691564 +Ru 5.46820386 1.58188073 12.31683058 +Ru 1.36199735 3.93369995 12.29347149 +Ru 4.09750574 3.93125695 12.29718985 +Ru 6.82244725 3.94287356 12.27519365 +Ru 2.72651221 6.3047057 12.30031521 +Ru 5.45415815 6.30524462 12.31401022 +Ru 8.19036342 6.30209217 12.3179154 +Ru -0.02987328 -0.00510016 14.38022205 +Ru 2.72064591 0.03599003 14.43840771 +Ru 5.48214664 -0.00640633 14.38635695 +Ru 1.35119979 2.37415296 14.38162031 +Ru 4.07977837 2.3619219 14.3854507 +Ru 6.81394561 2.31725433 14.53782941 +Ru 2.72950818 4.72227363 14.37699948 +Ru 5.45598718 4.7528528 14.42325253 +Ru 8.18362658 4.73016262 14.43439816 +O 7.46998755 1.79883729 17.46534891 +C 6.58715604 2.42346896 16.59509304 +H 5.59993919 2.39587885 17.07549379 +H 6.78700101 3.74063214 16.55373157 +H 8.33028224 1.74932103 17.00923053 +N 6.8051379 6.29727675 16.56901852 +N 6.80885211 4.96618012 15.99933651 +H 7.63714067 6.46340216 17.13647837 +H 5.95863177 6.46189869 17.11513458 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 313, +label = "CC=[Pt] + CN=[Pt] <=> CN[Pt] + C=C[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62373e-06,'m^2/(molecule*s)'), n=-0.10945, Ea=(140.045,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06176, dn = +|- 0.00772063, dEa = +|- 0.0486244 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {2,D} +8 *4 N u0 p1 c0 {9,S} {13,D} +9 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +10 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {9,S} +13 *6 X u0 p0 c0 {8,D} +products: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *5 X u0 p0 c0 {2,S} +7 *4 N u0 p1 c0 {8,S} {12,S} {13,S} +8 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {7,S} +13 *6 X u0 p0 c0 {7,S} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00234087 1.57265256 12.29314711 +Ru 2.72410909 1.57139857 12.30873771 +Ru 5.46796373 1.55748029 12.30378075 +Ru 1.35770249 3.93789223 12.28636727 +Ru 4.09765539 3.95122655 12.29534186 +Ru 6.82669344 3.93182238 12.31934809 +Ru 2.72510205 6.30803762 12.28574101 +Ru 5.45705503 6.30667665 12.27322462 +Ru 8.18002657 6.30391986 12.29663573 +Ru -0.00042578 -0.07346216 14.43754876 +Ru 2.6636185 0.00437402 14.45242627 +Ru 5.45075892 -0.053202 14.37349453 +Ru 1.40969119 2.37621333 14.42083206 +Ru 4.107874 2.36511437 14.39764513 +Ru 6.82909819 2.35384272 14.5424589 +Ru 2.68887525 4.75110777 14.36848418 +Ru 5.44865758 4.66234518 14.46182827 +Ru 8.22047888 4.76484285 14.37459776 +C 6.56291744 2.84294866 16.74375134 +C 5.45730273 3.28357979 15.96959467 +H 7.3427595 3.54482353 17.02209556 +H 6.44646979 1.99463214 17.41681448 +H 8.35682237 1.45429196 15.6292075 +H 4.49560054 2.71869916 16.27909532 +N 9.50816413 0.80012837 15.88242772 +C 9.60839862 0.7332388 17.35291258 +H 10.50199438 0.16931092 17.6268593 +H 9.68112121 1.73862788 17.77979499 +H 8.73491956 0.22692253 17.77414794 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 314, +label = "O=C(O)O[Pt] + vacantX <=> O=C(O)[Pt] + O=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(8.47107e-14,'m^2/(molecule*s)'), n=1.52104, Ea=(117.866,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06374, dn = +|- 0.00796154, dEa = +|- 0.0501416 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Dissociation +reactants: +1 *4 X u0 p0 c0 +2 *1 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {2,S} +products: +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {5,S} {6,S} +4 O u0 p2 c0 {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 *4 X u0 p0 c0 {5,S} + +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00237073 1.57325016 12.30571653 +Ru 2.7273165 1.579344 12.30628255 +Ru 5.4707766 1.58230853 12.32077858 +Ru 1.35459163 3.93554382 12.31334593 +Ru 4.0972321 3.93855295 12.32304157 +Ru 6.82201036 3.95063052 12.26029105 +Ru 2.73101437 6.30313648 12.30092735 +Ru 5.45815262 6.30978207 12.31071784 +Ru 8.18981794 6.29890729 12.32053886 +Ru 0.01267794 -0.02825134 14.37905016 +Ru 2.72788238 0.02160001 14.37447533 +Ru 5.46416832 -0.04819808 14.37409054 +Ru 1.37636004 2.34324445 14.38253622 +Ru 4.08442955 2.34866298 14.43297559 +Ru 6.83211363 2.32999463 14.47849022 +Ru 2.71538349 4.73544972 14.3852332 +Ru 5.41779592 4.77074915 14.42126468 +Ru 8.19649802 4.72812092 14.42861726 +O 6.78602468 2.03568616 17.48652492 +O 6.59030842 3.84813195 15.91563684 +O 4.7535644 2.36120684 16.50007134 +C 6.03853764 2.42852128 16.41748311 +H 6.16889714 1.82902057 18.21068576 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 315, +label = "C=C=C[Pt] + OC#[Pt] <=> C=C=C=[Pt] + OC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.38663e-08,'m^2/(molecule*s)'), n=1.05801, Ea=(188.178,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01098, dn = +|- 0.00140694, dEa = +|- 0.00886085 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 O u0 p2 c0 {9,S} {10,S} +9 *1 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *2 X u0 p0 c0 {9,T} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {6,D} {8,D} +8 *3 C u0 p0 c0 {7,D} {11,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 *5 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.02934548 1.57160714 12.30486031 +Ru 2.71336603 1.56323523 12.27920452 +Ru 5.46446405 1.56002316 12.29899286 +Ru 1.36786908 3.94649123 12.31618718 +Ru 4.10469651 3.93745886 12.29247973 +Ru 6.81295447 3.93245189 12.33006665 +Ru 2.73444899 6.29739985 12.31866411 +Ru 5.45316794 6.3199026 12.22344769 +Ru 8.1841648 6.30324992 12.26862925 +Ru -0.04597876 0.04388034 14.44197844 +Ru 2.71351987 -0.01253079 14.3551735 +Ru 5.45825059 -0.06343539 14.51050171 +Ru 1.32134551 2.35372726 14.36656042 +Ru 3.99944114 2.24225194 14.42223504 +Ru 6.76798795 2.44601539 14.66250283 +Ru 2.70883295 4.65595807 14.52789984 +Ru 5.53412564 4.8241813 14.40185324 +Ru 8.23039085 4.75084259 14.37714199 +C 2.8736606 4.00002464 16.76316342 +C 3.9357373 3.34976099 16.12460862 +C 5.26779864 3.4131624 15.74218948 +H 1.97962619 3.42966363 16.99186569 +H 3.08533563 4.83245704 17.42621802 +H 6.41096529 1.48106709 16.18040696 +O 7.22457152 0.00632178 17.28325772 +C 6.91785914 0.4361896 16.002136 +H 6.61979886 0.40921145 17.92994278 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 316, +label = "[Pt]=CCC#[Pt] + C=CC#[Pt] <=> [Pt]CCC#[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(9.32175e-14,'m^2/(molecule*s)'), n=1.56538, Ea=(137.351,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01484, dn = +|- 0.0018981, dEa = +|- 0.0119542 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,D} +10 C u0 p0 c0 {8,S} {15,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *6 X u0 p0 c0 {9,D} +15 X u0 p0 c0 {10,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +9 C u0 p0 c0 {7,S} {15,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {8,S} +14 *6 X u0 p0 c0 {8,S} +15 X u0 p0 c0 {9,T} + +48 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00080445 1.57262374 12.29737578 +Ru 2.73865476 1.57373357 12.30015286 +Ru 5.45798723 1.57489857 12.30604708 +Ru 1.36917101 3.94982763 12.30231533 +Ru 4.0781001 3.93690497 12.293126 +Ru 6.80569989 3.94652285 12.32849891 +Ru 2.73377277 6.30499618 12.30348125 +Ru 5.45732156 6.29630272 12.30916009 +Ru 8.18893028 6.30384463 12.27602475 +Ru 0.01186212 0.02975587 14.38139459 +Ru 2.68696612 0.03608286 14.44651619 +Ru 5.49756815 0.00906991 14.47293693 +Ru 1.33892049 2.33243211 14.3752 +Ru 4.08124525 2.32482123 14.45265632 +Ru 6.86579673 2.33244682 14.38759752 +Ru 2.7158744 4.73893311 14.46286954 +Ru 5.51523785 4.70567116 14.54548348 +Ru 8.22269135 4.66462636 14.43888783 +C 4.56593328 4.05463675 17.10211104 +C 5.97057293 4.25738116 16.53854737 +C 3.98722957 3.87869524 15.71251162 +H 4.43303175 3.19599057 17.77233869 +H 4.16867738 4.95294439 17.58723846 +H 6.68545156 3.46646673 16.80538439 +C 7.87620486 6.0235564 17.03529089 +C 8.35870416 6.23824315 18.26623909 +C 8.17655448 6.30218547 15.70437216 +H 6.76798495 5.28182038 16.96692926 +H 9.24561866 6.84671445 18.42055983 +H 7.88202 5.8189572 19.14428198 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 317, +label = "[Pt]=CCC#[Pt] + CC[Pt] <=> CC=[Pt] + [Pt]=CCC=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(7.4534e-08,'m^2/(molecule*s)'), n=0.556141, Ea=(66.5479,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04692, dn = +|- 0.00590705, dEa = +|- 0.0372024 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *5 X u0 p0 c0 {1,S} +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 C u0 p0 c0 {9,S} {14,S} {15,D} +11 *1 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 X u0 p0 c0 {10,D} +16 *2 X u0 p0 c0 {11,T} +products: +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *3 C u0 p0 c0 {10,S} {15,S} {16,D} +12 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *5 X u0 p0 c0 {11,D} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00212811 1.58609812 12.29049054 +Ru 2.72643434 1.60180148 12.29671832 +Ru 5.4539914 1.58450759 12.32305382 +Ru 1.35918808 3.96233637 12.33106302 +Ru 4.09082249 3.94229253 12.26989307 +Ru 6.81868338 3.92176051 12.27493542 +Ru 2.72332537 6.29585458 12.31615332 +Ru 5.44866377 6.30229171 12.28994476 +Ru 8.18774053 6.2879393 12.30574585 +Ru -0.00181607 0.05504136 14.37686288 +Ru 2.71963266 0.05344417 14.38204978 +Ru 5.44203914 0.0614594 14.38325546 +Ru 1.34527967 2.32546792 14.36679535 +Ru 4.06890411 2.32866617 14.43431544 +Ru 6.83125287 2.31725111 14.4860422 +Ru 2.72337838 4.79782412 14.6695282 +Ru 5.5740916 4.78384832 14.40902037 +Ru 8.18488251 4.76937468 14.58152905 +C 5.26352383 3.74157833 16.82318095 +C 6.62401286 3.59938879 16.07164994 +C 4.26418428 3.91302175 15.69429448 +H 5.07829906 2.84114833 17.42897818 +H 5.2742232 4.60106849 17.50987297 +H 7.42967268 3.61468666 16.80526937 +C 9.41043781 5.72281593 17.31225415 +C 9.49022003 4.68872319 16.19739907 +H 8.4403186 5.65876697 17.82229867 +H 9.52237653 6.7557757 16.96133734 +H 10.19134984 5.54095709 18.06402697 +H 9.49636462 3.68685572 16.66091421 +H 11.76111148 5.13845482 16.04877779 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 318, +label = "[Pt]CCC#[Pt] + [Pt]NN=O <=> [Pt]=CCC#[Pt] + NN=O + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.35689e-09,'m^2/(molecule*s)'), n=0.726224, Ea=(151.361,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02105, dn = +|- 0.00268382, dEa = +|- 0.0169026 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *1 X u0 p0 c0 {2,S} +6 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +7 *4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,T} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 *5 X u0 p0 c0 {7,S} +14 X u0 p0 c0 {8,T} +products: +1 O u0 p2 c0 {3,D} +2 *2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} +6 *1 X u0 p0 c0 +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *4 C u0 p0 c0 {7,S} {12,S} {13,D} +9 C u0 p0 c0 {7,S} {14,T} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *5 X u0 p0 c0 {8,D} +14 X u0 p0 c0 {9,T} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00303471 1.56887009 12.27535665 +Ru 2.71890983 1.57831138 12.29318624 +Ru 5.45789189 1.58219737 12.30794383 +Ru 1.36963818 3.94511571 12.3058341 +Ru 4.07544998 3.9552501 12.28456787 +Ru 6.81160623 3.92933609 12.30522662 +Ru 2.724051 6.30535321 12.31093217 +Ru 5.43852377 6.29259986 12.31654506 +Ru 8.1872673 6.30067747 12.30179128 +Ru 0.01032572 0.04963172 14.36148529 +Ru 2.6732908 -0.01653442 14.40467767 +Ru 5.52771047 0.00842715 14.5058848 +Ru 1.31366383 2.35718185 14.36398218 +Ru 4.06045845 2.28831659 14.44921041 +Ru 6.85034704 2.41760286 14.44688653 +Ru 2.70765352 4.74494901 14.48885418 +Ru 5.54852551 4.71573249 14.45669457 +Ru 8.22632588 4.7037846 14.38543686 +C 4.92294852 3.81222719 16.89027494 +C 6.31086251 3.38320387 16.29252344 +C 4.08766407 3.93049501 15.64176913 +H 4.51839698 3.08194093 17.61024356 +H 5.0081067 4.76748318 17.4220905 +H 7.14650415 3.77321904 16.88430572 +H 6.1175455 1.91060543 16.51836971 +O 3.24164521 0.25849118 16.53326472 +N 5.49154149 0.76819049 16.63796672 +N 4.26224502 0.96991899 16.07032472 +H 5.42851804 0.13956191 17.44668821 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 319, +label = "CCO[Pt] + C=CC[Pt] <=> C=CC=[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(4.27214e-08,'m^2/(molecule*s)'), n=0.808605, Ea=(102.832,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01474, dn = +|- 0.00188521, dEa = +|- 0.011873 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 *4 C u0 p0 c0 {11,S} {13,S} {14,S} {18,S} +11 C u0 p0 c0 {10,S} {12,D} {15,S} +12 C u0 p0 c0 {11,D} {16,S} {17,S} +13 H u0 p0 c0 {10,S} +14 *3 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *5 X u0 p0 c0 {10,S} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,D} {14,S} +12 *4 C u0 p0 c0 {11,S} {15,S} {18,D} +13 C u0 p0 c0 {11,D} {16,S} {17,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {13,S} +17 H u0 p0 c0 {13,S} +18 *5 X u0 p0 c0 {12,D} + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00930603 1.56779524 12.31243194 +Ru 2.72875942 1.57857936 12.3046595 +Ru 5.47734065 1.57394206 12.30953075 +Ru 1.37475553 3.93534066 12.31857361 +Ru 4.09955453 3.94342671 12.30244161 +Ru 6.83780054 3.94259347 12.30132178 +Ru 2.73298169 6.30590973 12.28795693 +Ru 5.46319599 6.31152854 12.2787719 +Ru 8.20692954 6.30410303 12.32783019 +Ru -0.00731105 -0.01051587 14.54789253 +Ru 2.78461634 0.04110844 14.40732872 +Ru 5.45876446 0.01678303 14.37984128 +Ru 1.39770754 2.36878701 14.36988093 +Ru 4.10310454 2.36716766 14.36762764 +Ru 6.81441222 2.37734879 14.39265429 +Ru 2.73568183 4.70779192 14.40603451 +Ru 5.48113235 4.71972129 14.38113637 +Ru 8.20391394 4.69040582 14.41043518 +O 7.46041619 4.15527849 16.41832861 +C 8.14676256 4.16154282 17.68165702 +C 7.24417602 3.56922615 18.7574765 +H 9.07042864 3.58302486 17.58153577 +H 8.42856268 5.1949457 17.93808146 +H 6.32635143 4.15628259 18.86489555 +H 6.9638498 2.5435327 18.4987174 +H 7.75729911 3.55653604 19.72189053 +C 4.51426771 6.6639794 16.6445094 +C 5.72565589 6.09384745 16.0900861 +C 3.22805719 6.06225399 16.42148719 +H 4.57620131 7.54707813 17.27761936 +H 6.61849676 6.696435 16.43276604 +H 6.38656262 4.91550165 16.34799464 +H 2.37915734 6.50862024 16.93316 +H 3.20361692 4.94655943 16.45339047 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 320, +label = "C=C(C)[Pt] + N=[Pt] <=> N#[Pt] + C=CC + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.44368e-07,'m^2/(molecule*s)'), n=0.38796, Ea=(83.8663,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.01687, dn = +|- 0.0021558, dEa = +|- 0.0135772 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {2,S} +10 *4 N u0 p1 c0 {11,S} {12,D} +11 *3 H u0 p0 c0 {10,S} +12 *5 X u0 p0 c0 {10,D} +products: +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *1 X u0 p0 c0 +11 *4 N u0 p1 c0 {12,T} +12 *5 X u0 p0 c0 {11,T} + +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00056286 1.58704284 12.27958637 +Ru 2.7372316 1.57923679 12.32697863 +Ru 5.45640194 1.58355592 12.30739636 +Ru 1.34105821 3.96536229 12.3347924 +Ru 4.09042259 3.95070582 12.30488161 +Ru 6.8317786 3.95576321 12.28956494 +Ru 2.72532171 6.3230502 12.30149211 +Ru 5.475191 6.31522207 12.32345339 +Ru 8.1924437 6.3136794 12.26587535 +Ru -0.00322008 -0.00585687 14.37698655 +Ru 2.69160075 0.05925147 14.47196282 +Ru 5.52976598 0.08109895 14.45489524 +Ru 1.37473079 2.34749843 14.41279464 +Ru 4.09210709 2.44466058 14.36453749 +Ru 6.85598985 2.37892756 14.49120185 +Ru 2.76698313 4.72925701 14.37776349 +Ru 5.40539708 4.73568514 14.37473074 +Ru 8.2118481 4.7407666 14.6261971 +C 6.30994503 4.15603833 17.1876391 +C 8.01091025 2.42088531 16.38474621 +C 7.29127311 3.63552492 16.15875793 +H 6.83027539 4.81938931 17.88825944 +H 5.87203105 3.32367736 17.74962372 +H 5.47839764 4.7463309 16.77480795 +H 9.13484166 2.45859608 16.40698755 +H 7.66901995 1.69511164 17.12686613 +N 8.22211856 6.58457525 15.6395294 +H 8.72730656 5.33595764 16.09787089 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 321, +label = "[Pt]CCC#[Pt] + OCO[Pt] <=> [Pt]=CCC#[Pt] + OCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.40358e-14,'m^2/(molecule*s)'), n=1.75117, Ea=(112.454,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02311, dn = +|- 0.00294387, dEa = +|- 0.0185404 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 *1 X u0 p0 c0 {1,S} +8 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +9 *4 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +10 C u0 p0 c0 {8,S} {16,T} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 *3 H u0 p0 c0 {9,S} +15 *5 X u0 p0 c0 {9,S} +16 X u0 p0 c0 {10,T} +products: +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 +9 C u0 p0 c0 {10,S} {11,S} {12,S} {13,S} +10 *4 C u0 p0 c0 {9,S} {14,S} {15,D} +11 C u0 p0 c0 {9,S} {16,T} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 *5 X u0 p0 c0 {10,D} +16 X u0 p0 c0 {11,T} + +49 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00092069 1.57220568 12.29354532 +Ru 2.71936265 1.58651723 12.2970983 +Ru 5.46008797 1.57890081 12.29882956 +Ru 1.36958809 3.94464248 12.310377 +Ru 4.08434958 3.95162135 12.28084609 +Ru 6.8094882 3.94292279 12.31235793 +Ru 2.73107095 6.30892122 12.32025482 +Ru 5.45152059 6.29689327 12.31958989 +Ru 8.18806836 6.30535971 12.31376169 +Ru 0.02710005 0.02893989 14.40687877 +Ru 2.74066841 0.01317335 14.37895728 +Ru 5.46075495 0.01762509 14.43879956 +Ru 1.33524119 2.3595839 14.36900189 +Ru 4.0442399 2.27897824 14.40454262 +Ru 6.81626234 2.42497251 14.40833485 +Ru 2.68704843 4.7411793 14.47854619 +Ru 5.54931091 4.71270325 14.50466717 +Ru 8.23338894 4.74143614 14.38565388 +C 4.80321805 3.57603998 16.89399804 +C 6.22024559 3.35466173 16.27056727 +C 4.03605292 3.88488642 15.63588933 +H 4.41578931 2.70799228 17.44786172 +H 4.81052781 4.42113386 17.598155 +H 7.02828177 3.76214599 16.88619426 +H 6.20249633 1.88621819 16.40320017 +O 8.17511848 0.20190505 16.7076846 +O 5.90605843 0.67930204 16.62805579 +C 6.85379177 0.04116583 17.38098287 +H 6.63633744 -1.02973661 17.46115088 +H 6.96446239 0.50836966 18.36836853 +H 8.81241345 -0.43747975 17.06412876 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 322, +label = "C=C=C[Pt] + N#[Pt] <=> C=C=C=[Pt] + N=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.20195e-09,'m^2/(molecule*s)'), n=1.55882, Ea=(138.943,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.02583, dn = +|- 0.00328585, dEa = +|- 0.0206942 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 *3 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {1,S} +8 *1 N u0 p1 c0 {9,T} +9 *2 X u0 p0 c0 {8,T} +products: +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 X u0 p0 c0 {1,D} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {4,D} {6,D} +6 *3 C u0 p0 c0 {5,D} {9,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *5 X u0 p0 c0 {6,D} + +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00557913 1.59021765 12.2987232 +Ru 2.73974983 1.5809736 12.27274283 +Ru 5.44377509 1.58247438 12.29198642 +Ru 1.37041292 3.92322394 12.28878148 +Ru 4.09832195 3.91858701 12.26449902 +Ru 6.81789398 3.93497014 12.30481022 +Ru 2.72069529 6.29617671 12.31874824 +Ru 5.47088841 6.30314463 12.30889621 +Ru 8.1841161 6.29188571 12.30702178 +Ru -0.04137482 -0.02561307 14.37631962 +Ru 2.73995056 0.0625034 14.45826877 +Ru 5.49116163 0.02933359 14.39145968 +Ru 1.37813979 2.39190759 14.48753075 +Ru 4.11712982 2.40602177 14.36886687 +Ru 6.7955437 2.31659696 14.52065622 +Ru 2.78130819 4.76068318 14.40288152 +Ru 5.42057757 4.78857871 14.48659702 +Ru 8.17301784 4.74683852 14.63237287 +C 6.83845571 7.02211535 17.91291058 +C 6.77301003 6.62444007 16.64099374 +C 6.72266636 5.53480153 15.82129607 +H 6.84965674 6.25402864 18.68408646 +H 6.90884579 8.05381287 18.23493479 +H 9.6449337 5.24818687 15.61235487 +N 8.18693369 2.95894464 15.65501957 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 323, +label = "CCC(=O)[Pt] + CC[Pt] <=> CCC(=O)CC + vacantX + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(6.0538e-12,'m^2/(molecule*s)'), n=1.01003, Ea=(108.915,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0148, dn = +|- 0.00189244, dEa = +|- 0.0119185 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Adsorption_Dissociative +reactants: +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {1,S} +9 O u0 p2 c0 {12,D} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 *2 C u0 p0 c0 {9,D} {10,S} {18,S} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {11,S} +18 *4 X u0 p0 c0 {12,S} +products: +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 X u0 p0 c0 +18 *4 X u0 p0 c0 + +52 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01407541 1.58255771 12.3038231 +Ru 2.72894634 1.57084761 12.31964621 +Ru 5.47313332 1.5881824 12.32077758 +Ru 1.35579677 3.93425455 12.3003568 +Ru 4.09654608 3.93178022 12.30278739 +Ru 6.82497983 3.92977421 12.30573144 +Ru 2.72687848 6.31364254 12.28411096 +Ru 5.45348391 6.30335713 12.31311375 +Ru 8.20108882 6.30171848 12.31448901 +Ru 0.01355978 -0.01628361 14.36855218 +Ru 2.73064417 0.01755891 14.37189946 +Ru 5.45723709 0.00115947 14.38272764 +Ru 1.40493399 2.35182921 14.38102816 +Ru 4.06374154 2.34974711 14.38005091 +Ru 6.79519084 2.37167509 14.70043427 +Ru 2.7294601 4.73978563 14.36548457 +Ru 5.40592912 4.73159584 14.38606927 +Ru 8.21870797 4.724917 14.41921114 +O 7.71748793 4.44018826 16.45365997 +C 5.55462061 3.91987953 17.28378359 +C 5.94582671 4.41112245 18.68487513 +C 6.73967402 3.58466268 16.36855213 +H 4.85930613 3.07813483 17.32584855 +H 5.00327645 4.74153444 16.78494314 +H 6.62947976 5.25809692 18.61963356 +H 5.04849757 4.72550801 19.22401858 +H 6.42717806 3.62110343 19.26469488 +C 8.65885807 1.99747233 17.6146032 +C 7.32202734 1.74712941 16.93589907 +H 8.61329352 2.81367501 18.33558561 +H 9.44594748 2.25461899 16.89229308 +H 8.99238787 1.08694102 18.12760351 +H 6.49310913 1.66479943 17.63812759 +H 7.33996128 0.76709969 16.42552268 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 324, +label = "O=CC[Pt] + N[Pt] <=> O=CC=[Pt] + N + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.92174e-06,'m^2/(molecule*s)'), n=-0.35883, Ea=(61.0521,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.03862, dn = +|- 0.00488247, dEa = +|- 0.0307496 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {1,S} +5 O u0 p2 c0 {7,D} +6 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {10,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 *5 X u0 p0 c0 {6,S} +products: +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 +6 O u0 p2 c0 {8,D} +7 *4 C u0 p0 c0 {8,S} {9,S} {11,D} +8 C u0 p0 c0 {6,D} {7,S} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 *5 X u0 p0 c0 {7,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.01031646 1.5680513 12.31813318 +Ru 2.74210435 1.56557927 12.31588031 +Ru 5.45768556 1.57323648 12.29971137 +Ru 1.36573283 3.93275078 12.3103556 +Ru 4.09204184 3.92880315 12.29616455 +Ru 6.82320462 3.935205 12.28692249 +Ru 2.73540483 6.30494944 12.31167067 +Ru 5.46509645 6.30032659 12.2980752 +Ru 8.18566643 6.30354546 12.30275403 +Ru -0.01326613 -0.00487461 14.36915227 +Ru 2.7317677 -0.02459548 14.45924228 +Ru 5.50279097 -0.0290088 14.37226523 +Ru 1.36318345 2.36848728 14.37257323 +Ru 4.10330304 2.35654633 14.42473226 +Ru 6.86857732 2.35123664 14.39408833 +Ru 2.71337251 4.74571142 14.36967501 +Ru 5.4769653 4.69471127 14.42778868 +Ru 8.22715403 4.70089402 14.36604937 +O 4.33166903 2.54801395 16.48243457 +C 6.09640499 4.23399699 16.41317818 +C 4.74140432 3.81494941 16.54305741 +H 6.85948526 3.46678894 16.63732622 +H 6.47924602 5.55022606 16.67138829 +H 3.99700904 4.53419978 16.91079991 +N 2.71247909 -0.27896905 16.57361801 +H 2.00111818 0.2911679 17.03068909 +H 3.59803473 -0.05656947 17.02861504 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 325, +label = "[Pt]CCC=[Pt] + COCO[Pt] <=> [Pt]CCC#[Pt] + COCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(5.14808e-11,'m^2/(molecule*s)'), n=0.612387, Ea=(76.9642,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0508, dn = +|- 0.0063836, dEa = +|- 0.0402037 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *1 X u0 p0 c0 {2,S} +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 C u0 p0 c0 {11,S} {16,S} {17,S} {19,S} +13 *4 C u0 p0 c0 {11,S} {18,S} {20,D} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {12,S} +18 *3 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {12,S} +20 *5 X u0 p0 c0 {13,D} +products: +1 O u0 p2 c0 {3,S} {4,S} +2 *2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} +11 *1 X u0 p0 c0 +12 C u0 p0 c0 {13,S} {14,S} {15,S} {16,S} +13 C u0 p0 c0 {12,S} {17,S} {18,S} {19,S} +14 *4 C u0 p0 c0 {12,S} {20,T} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {13,S} +19 X u0 p0 c0 {13,S} +20 *5 X u0 p0 c0 {14,T} + +53 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00724931 1.5782478 12.28805483 +Ru 2.72924855 1.57174551 12.27646884 +Ru 5.45787965 1.5819509 12.2959703 +Ru 1.3693174 3.93798899 12.30365468 +Ru 4.10323794 3.93599828 12.31731463 +Ru 6.82513087 3.94244286 12.30314763 +Ru 2.73734435 6.30660603 12.30250505 +Ru 5.4601736 6.29330397 12.32142699 +Ru 8.17736 6.31173807 12.3028186 +Ru 0.02215971 0.02666488 14.36991937 +Ru 2.74105915 0.04603475 14.37496981 +Ru 5.47617752 -0.01695594 14.40821626 +Ru 1.37608619 2.37709849 14.3723617 +Ru 4.09409832 2.40182357 14.46743776 +Ru 6.83202273 2.44090645 14.41499836 +Ru 2.69390164 4.72860185 14.38422186 +Ru 5.4644156 4.74182724 14.60907008 +Ru 8.22466308 4.75123375 14.37825301 +C 5.36591579 3.83615046 17.19424277 +C 5.35169695 5.28547008 16.72299229 +C 5.44999795 3.02459206 15.89675312 +H 4.45847164 3.56514078 17.75162827 +H 6.22950395 3.60952492 17.83545736 +H 4.4410211 5.82938897 16.97673526 +H 6.22785075 5.85874411 17.03004184 +H 5.74579822 1.74662853 16.25120473 +O 5.76023072 -1.59371477 17.36897717 +O 6.0105707 0.48124347 16.47404978 +C 5.5526141 -0.19985381 17.60429076 +C 5.50481355 -2.40532977 18.51862564 +H 6.13851879 0.11891799 18.48356398 +H 4.47768773 -0.01348963 17.784019 +H 4.4845911 -2.25499953 18.89624071 +H 6.22198423 -2.18898883 19.32144957 +H 5.61749802 -3.44086373 18.19500149 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 326, +label = "CC(O)[Pt] + ON=[Pt] <=> CC(O)=[Pt] + ON[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.62439e-16,'m^2/(molecule*s)'), n=2.84806, Ea=(154.585,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06203, dn = +|- 0.00775376, dEa = +|- 0.048833 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 O u0 p2 c0 {2,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *5 X u0 p0 c0 {2,S} +10 O u0 p2 c0 {11,S} {12,S} +11 *1 N u0 p1 c0 {10,S} {13,D} +12 H u0 p0 c0 {10,S} +13 *2 X u0 p0 c0 {11,D} +products: +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 {2,S} +6 O u0 p2 c0 {8,S} {12,S} +7 C u0 p0 c0 {8,S} {9,S} {10,S} {11,S} +8 *3 C u0 p0 c0 {6,S} {7,S} {13,D} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 *5 X u0 p0 c0 {8,D} + +47 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00697685 1.56379019 12.28675479 +Ru 2.73795292 1.57459074 12.31844241 +Ru 5.45675658 1.59016536 12.30181804 +Ru 1.36485455 3.94434448 12.29864782 +Ru 4.1002339 3.93702725 12.27753522 +Ru 6.80250459 3.93016566 12.30352433 +Ru 2.73871421 6.31404185 12.2796952 +Ru 5.45947839 6.26596385 12.33844296 +Ru 8.18398147 6.31709126 12.28892879 +Ru 0.00827586 0.02823996 14.39199914 +Ru 2.74434536 0.02526282 14.39150837 +Ru 5.46920522 0.01910697 14.37610918 +Ru 1.34325336 2.32283193 14.35247512 +Ru 4.04425331 2.33412943 14.4671441 +Ru 6.88377696 2.34289994 14.48557897 +Ru 2.68379584 4.75815611 14.39771192 +Ru 5.50467492 4.66558718 14.73648775 +Ru 8.21477911 4.76689948 14.35601807 +O 7.96356281 4.34334392 16.49628101 +C 6.27714438 2.943462 17.45388529 +C 6.73058286 3.57461555 16.14995262 +H 5.4353299 2.27103002 17.31653268 +H 5.9986989 3.70061694 18.19957458 +H 7.11895465 2.37049395 17.85789677 +H 4.5650622 4.88299064 16.16196145 +H 7.70468309 5.14789483 16.98457743 +O 3.38124118 3.72776982 17.25170013 +N 3.77391234 3.89883658 15.82652682 +H 2.66982113 3.06461659 17.17123947 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 327, +label = "C=CC#[Pt] + OC#[Pt] <=> OC=[Pt] + C=C=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(2.18499e-17,'m^2/(molecule*s)'), n=3.36158, Ea=(153.557,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.00621, dn = +|- 0.00079812, dEa = +|- 0.00502654 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,T} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *5 X u0 p0 c0 {3,T} +8 O u0 p2 c0 {9,S} {10,S} +9 *4 C u0 p0 c0 {8,S} {11,T} +10 H u0 p0 c0 {8,S} +11 *6 X u0 p0 c0 {9,T} +products: +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *5 X u0 p0 c0 {3,D} +7 O u0 p2 c0 {8,S} {10,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *3 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {7,S} +11 *6 X u0 p0 c0 {8,D} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01201799 1.59515796 12.30213285 +Ru 2.72817089 1.58294213 12.29743642 +Ru 5.48454153 1.59477518 12.31218466 +Ru 1.34999824 3.93948879 12.28849978 +Ru 4.1111436 3.9372588 12.28185116 +Ru 6.82884452 3.93031817 12.30942033 +Ru 2.7314293 6.32793218 12.28993304 +Ru 5.46784459 6.30072408 12.27185343 +Ru 8.18595856 6.30361858 12.27689002 +Ru 0.0112938 0.01395632 14.46421531 +Ru 2.73202621 0.0732609 14.35536572 +Ru 5.49893407 0.05468919 14.45487849 +Ru 1.42033422 2.39207536 14.38550034 +Ru 4.04124278 2.38850056 14.38111043 +Ru 6.7998729 2.42735302 14.90705845 +Ru 2.72949915 4.69502284 14.36966203 +Ru 5.36972201 4.84068849 14.43808358 +Ru 8.30007366 4.85360686 14.45084739 +C 6.73909475 3.54401877 16.73712236 +C 6.7048505 3.31318452 18.05259048 +C 6.8365682 4.46631035 15.72809508 +H 7.47567015 1.49165833 16.1971892 +H 6.73610449 4.1482149 18.74644672 +H 6.63894285 2.31520144 18.46348799 +O 6.67882251 -0.02100739 17.22470376 +C 6.83344606 0.44719618 15.93802942 +H 6.2658488 -0.90319887 17.1637904 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 328, +label = "NC[Pt] + N=[Pt] <=> NC=[Pt] + N[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.01785e-10,'m^2/(molecule*s)'), n=2.04187, Ea=(140.031,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.06195, dn = +|- 0.00774408, dEa = +|- 0.048772 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction +reactants: +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *5 X u0 p0 c0 {2,S} +8 *1 N u0 p1 c0 {9,S} {10,D} +9 H u0 p0 c0 {8,S} +10 *2 X u0 p0 c0 {8,D} +products: +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 *2 X u0 p0 c0 {1,S} +5 N u0 p1 c0 {6,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 X u0 p0 c0 {6,D} + +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00488375 1.58361384 12.30942607 +Ru 2.72742812 1.56554848 12.31024255 +Ru 5.45342701 1.57795697 12.28195095 +Ru 1.37532907 3.94886329 12.30141443 +Ru 4.10493952 3.94610938 12.32089186 +Ru 6.80722456 3.93245796 12.29948328 +Ru 2.73305502 6.31032309 12.30220968 +Ru 5.45552233 6.30539233 12.2650796 +Ru 8.17979649 6.29940602 12.33194269 +Ru -0.05214481 0.06240053 14.44945425 +Ru 2.75373615 0.0376952 14.44799977 +Ru 5.46071491 0.01374291 14.39043649 +Ru 1.40630805 2.40339546 14.37037888 +Ru 4.05170191 2.32742066 14.38177679 +Ru 6.82506552 2.31013427 14.46359769 +Ru 2.72687683 4.71283281 14.40925321 +Ru 5.48355161 4.67857893 14.53957962 +Ru 8.22785558 4.71337504 14.40449814 +N 6.24479862 3.47023113 17.23038827 +C 6.74060881 3.78439605 15.95119495 +H 7.70734427 4.38084729 16.20778845 +H 4.35731376 5.63900925 15.72436852 +H 5.44712167 2.84580594 17.23811085 +H 6.92054462 3.26609272 17.96067784 +N 5.4265288 6.37787108 15.797643 +H 5.55881048 6.41550771 16.80737151 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 329, +label = "[Pt]=CCC#[Pt] + OC#[Pt] <=> [Pt]CCC#[Pt] + O=C=[Pt]", +duplicate = True, +kinetics = SurfaceArrhenius(A=(3.2354e-10,'m^2/(molecule*s)'), n=1.31513, Ea=(54.8387,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.04025, dn = +|- 0.00508468, dEa = +|- 0.0320232 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_Beta +reactants: +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 *3 H u0 p0 c0 {1,S} +4 *5 X u0 p0 c0 {2,T} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {10,S} {11,D} +7 C u0 p0 c0 {5,S} {12,T} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *6 X u0 p0 c0 {6,D} +12 X u0 p0 c0 {7,T} +products: +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *5 X u0 p0 c0 {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 *6 X u0 p0 c0 {5,S} +12 X u0 p0 c0 {6,T} + +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00141532 1.56082253 12.30589516 +Ru 2.71429394 1.5859752 12.30486737 +Ru 5.46778686 1.57682835 12.30963732 +Ru 1.3641562 3.94112842 12.32087647 +Ru 4.08545607 3.94827143 12.27169387 +Ru 6.81398338 3.93399328 12.30381041 +Ru 2.73213724 6.30883394 12.2985536 +Ru 5.44357217 6.30459186 12.29467786 +Ru 8.18611094 6.30883333 12.29829831 +Ru -0.00580522 -0.01005235 14.47412328 +Ru 2.75306188 -0.00179954 14.37368984 +Ru 5.42880159 -0.01961746 14.37902906 +Ru 1.36639677 2.36814673 14.45832689 +Ru 4.06247598 2.27149159 14.43280853 +Ru 6.77017808 2.43760917 14.52125388 +Ru 2.71030018 4.75626185 14.50129719 +Ru 5.5279599 4.72764023 14.48153881 +Ru 8.22632102 4.77614039 14.375272 +C 4.85417952 3.68312982 16.92677602 +C 6.28157944 3.69111577 16.30069094 +C 4.0561381 3.87177126 15.6591171 +H 4.60596676 2.75337354 17.45709755 +H 4.70848154 4.51876896 17.62281083 +H 6.97459285 4.40445475 16.7724441 +O 7.96006442 1.75762765 17.00912296 +C 8.14214553 1.57021256 15.74473019 +H 7.09562749 2.61522537 16.85585699 +""", +metal = "Ru", +facet = "0001", +) +entry( +index = 330, +label = "[Pt]CCC#[Pt] + CCO[Pt] <=> [Pt]=CCC#[Pt] + CCO + vacantX", +duplicate = True, +kinetics = SurfaceArrhenius(A=(1.69378e-05,'m^2/(molecule*s)'), n=-0.162845, Ea=(139.137,'kJ/mol'), T0=(1,'K'), Tmin=(298.15,'K'), Tmax=(2000,'K'), comment="""Fitted to 172 data points; dA = *|/ 1.0386, dn = +|- 0.00487922, dEa = +|- 0.0307292 kJ/mol"""), +shortDesc = u"Computed using Pynta", +longDesc = u"""Computed using Pynta +Surface_Abstraction_vdW +reactants: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *1 X u0 p0 c0 {1,S} +10 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +11 *4 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +12 C u0 p0 c0 {10,S} {18,T} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {11,S} +16 *3 H u0 p0 c0 {11,S} +17 *5 X u0 p0 c0 {11,S} +18 X u0 p0 c0 {12,T} +products: +1 *2 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} +10 *1 X u0 p0 c0 +11 C u0 p0 c0 {12,S} {13,S} {14,S} {15,S} +12 *4 C u0 p0 c0 {11,S} {16,S} {17,D} +13 C u0 p0 c0 {11,S} {18,T} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 *5 X u0 p0 c0 {12,D} +18 X u0 p0 c0 {13,T} + +51 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00416644 1.57356945 12.29879067 +Ru 2.73002786 1.58026411 12.30400242 +Ru 5.46852683 1.5771771 12.31229204 +Ru 1.37435503 3.93246559 12.32674933 +Ru 4.07784026 3.93458611 12.28888479 +Ru 6.81642795 3.92269657 12.29426279 +Ru 2.73545265 6.30771559 12.3145158 +Ru 5.45049525 6.3122464 12.295879 +Ru 8.1870317 6.31094306 12.30411137 +Ru -0.02198997 0.04015928 14.37944324 +Ru 2.73250102 -0.00159328 14.43846583 +Ru 5.48755851 -0.00815986 14.39273582 +Ru 1.33142461 2.34739544 14.38024063 +Ru 4.08617122 2.26747852 14.43034435 +Ru 6.83705799 2.39082292 14.48259513 +Ru 2.69834729 4.75007995 14.49085096 +Ru 5.51842116 4.71446577 14.40690753 +Ru 8.23658432 4.70591495 14.3710598 +C 4.88800157 3.79138213 16.90654974 +C 6.27040385 4.04625238 16.2747898 +C 4.06433125 3.85117385 15.63068856 +H 4.79107565 2.84193523 17.44639655 +H 4.6065014 4.60124923 17.59716067 +H 7.14467767 3.64601443 16.80243814 +H 6.49653429 5.41133372 16.43541176 +O 6.57962005 6.640062 16.51924463 +C 7.21953586 7.1978832 17.6759703 +C 6.20550943 7.9611525 18.51807722 +H 7.66317058 6.37229889 18.24960945 +H 8.03869349 7.84840538 17.35556169 +H 5.40363279 7.29621958 18.84911823 +H 6.68711641 8.38988484 19.40195097 +H 5.76015058 8.7733117 17.93653975 +""", +metal = "Ru", +facet = "0001", +) diff --git a/input/thermo/libraries/Incite_Ag111_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Ag111_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..10f0fe6695 --- /dev/null +++ b/input/thermo/libraries/Incite_Ag111_foundation_BEEF_vdW.py @@ -0,0 +1,7179 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ag111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ag111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ag111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Ag", + facet = "fcc111", +) + +entry( + index = 0, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831888 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 1, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69742,0.06518,-7.21784e-05,4.55442e-08,-1.2001e-11,-57601.4,41.5349], Tmin=(298.15,'K'), Tmax=(878.475,'K')), NASAPolynomial(coeffs=[2.92629,0.035019,-2.06767e-05,6.45881e-09,-8.77598e-13,-58765.1,10.4378], Tmin=(878.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.471,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.00215819016378 [kcal/mol] +Sf298: 73.66024653495668 [cal/(mol-K)] +O 14.16545989 10.39160808 10.39160808 +O 13.82902417 12.62790045 12.62790045 +C 12.12483695 11.11374759 11.11374759 +C 10.96874253 11.23461611 11.23461611 +C 13.4421139 11.49449917 11.49449917 +H 12.17960735 10.09646554 10.09646554 +H 11.95781514 11.79923889 11.79923889 +H 11.10440217 10.54228739 10.54228739 +H 10.90506579 12.24827598 12.24827598 +H 10.02211416 10.99780033 10.99780033 +H 14.97370802 10.71985322 10.71985322 +""", +) + + +entry( + index = 2, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.28194,0.085798,-9.35331e-05,5.66785e-08,-1.42093e-11,-43875.5,48.1277], Tmin=(298.15,'K'), Tmax=(919.12,'K')), NASAPolynomial(coeffs=[3.95135,0.0456148,-2.79542e-05,9.11201e-09,-1.27121e-12,-45572.8,4.3612], Tmin=(919.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.226,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.17789814628934 [kcal/mol] +Sf298: 79.334711524932 [cal/(mol-K)] +O 14.07806193 12.58738203 12.58738203 +O 11.52001758 13.23842614 13.23842614 +C 12.4309327 10.98212992 10.98212992 +C 13.89937163 11.38645601 11.38645601 +C 11.48533814 11.92307627 11.92307627 +C 10.62538108 11.5362992 11.5362992 +H 12.31630273 9.98244822 9.98244822 +H 12.16938884 10.91934003 10.91934003 +H 14.53852842 10.58757672 10.58757672 +H 14.17398061 11.58143704 11.58143704 +H 10.57360213 10.50104756 10.50104756 +H 9.96019041 12.2465874 12.2465874 +H 14.9460337 12.96441545 12.96441545 +H 12.31843209 13.37307734 13.37307734 +""", +) + + +entry( + index = 3, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46375,0.0740133,-7.31879e-05,4.28974e-08,-1.07942e-11,3959.54,45.4926], Tmin=(298.15,'K'), Tmax=(901.706,'K')), NASAPolynomial(coeffs=[2.03404,0.0451888,-2.52377e-05,7.44588e-09,-9.6518e-13,2787.72,14.8169], Tmin=(901.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.630702606139971 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 4, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.08497,0.0159334,-7.76932e-06,7.01678e-10,4.4143e-13,507063,3.1003], Tmin=(298.15,'K'), Tmax=(953.112,'K')), NASAPolynomial(coeffs=[1.03106,0.0168299,-1.02351e-05,3.16419e-09,-3.98015e-13,507043,3.19806], Tmin=(953.112,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4216.25,'kJ/mol'), Cp0=(8.31645,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1009.5536550203041 [kcal/mol] +Sf298: 27.208258814946657 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01354352 1.67859052 12.82610171 +Ag 2.90786937 1.67860753 12.82616301 +Ag 5.78840102 1.67956249 12.83116605 +Ag 1.44711275 4.17397004 12.81090705 +Ag 4.34874275 4.17303182 12.83127325 +Ag 7.22800969 4.17304053 12.83126099 +Ag 2.89692927 6.68539861 12.81121413 +Ag 5.78840725 6.66759834 12.82655836 +Ag 8.67991324 6.68534229 12.81129412 +Ag -0.00010799 0.00022272 15.26813745 +Ag 2.89424824 0.00016602 15.26814386 +Ag 5.78832162 -0.01258681 15.26369889 +Ag 1.44705601 2.50620278 15.26791229 +Ag 4.26461323 2.46306387 15.38639686 +Ag 7.31202473 2.46298306 15.38594653 +Ag 2.88280354 5.01964591 15.26325914 +Ag 5.78820671 5.10120841 15.38845103 +Ag 8.69378327 5.01961755 15.26338406 +N 5.78870434 3.33986716 16.68364545 +C 5.78910603 3.33784385 18.13983092 +H 6.67524985 3.8483942 18.53981594 +H 4.90356242 3.84965233 18.54002092 +H 5.78836305 2.31481028 18.53899054 + + The two lowest frequencies, 88.2 and 92.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 5, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48315,0.0854443,-8.08683e-05,4.45113e-08,-1.05265e-11,2026.66,49.0656], Tmin=(298.15,'K'), Tmax=(944.503,'K')), NASAPolynomial(coeffs=[1.92714,0.0540613,-3.10275e-05,9.33149e-09,-1.21467e-12,626.858,13.7384], Tmin=(944.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.2027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396357,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.06657029385451 [kcal/mol] +Sf298: 79.6297032100688 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 6, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82264,0.0856627,-9.22761e-05,5.79861e-08,-1.53777e-11,-25151.4,47.6591], Tmin=(298.15,'K'), Tmax=(871.049,'K')), NASAPolynomial(coeffs=[3.39949,0.0478993,-2.72346e-05,8.19777e-09,-1.08562e-12,-26583.6,9.12858], Tmin=(871.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44561,0.0769557,-8.83738e-05,5.6041e-08,-1.46248e-11,-49286.1,44.0458], Tmin=(298.15,'K'), Tmax=(890.66,'K')), NASAPolynomial(coeffs=[4.05406,0.0387781,-2.40686e-05,7.90157e-09,-1.11072e-12,-50799.9,4.02511], Tmin=(890.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.681,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.12719910101212 [kcal/mol] +Sf298: 75.89745898571378 [cal/(mol-K)] +O 13.43387096 10.2364021 10.2364021 +O 14.0874797 12.3249539 12.3249539 +C 10.76471065 10.81643013 10.81643013 +C 11.73965563 11.89646342 11.89646342 +C 13.19075304 11.55940987 11.55940987 +C 11.37930358 13.16385642 13.16385642 +H 11.01314341 10.4004686 10.4004686 +H 10.7869488 9.98428732 9.98428732 +H 9.75050707 11.21332804 11.21332804 +H 12.11575006 13.90817161 13.90817161 +H 10.34464054 13.47373594 13.47373594 +H 14.39334551 10.11401013 10.11401013 +""", +) + + +entry( + index = 8, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.53837,0.0106116,-1.63267e-05,1.73427e-08,-7.84278e-12,513875,-3.56806], Tmin=(298.15,'K'), Tmax=(613.083,'K')), NASAPolynomial(coeffs=[2.98669,0.00664701,-4.08324e-06,1.26338e-09,-1.58223e-13,513839,-5.35225], Tmin=(613.083,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4273.76,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1023.3887707124761 [kcal/mol] +Sf298: 26.763898188697407 [cal/(mol-K)] +39 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00978782 1.67082964 12.83202294 +Ag 2.89110002 1.66206483 12.80501149 +Ag 5.80112311 1.66975492 12.82929589 +Ag 1.45215903 4.16912548 12.81324847 +Ag 4.35180113 4.17339433 12.8247208 +Ag 7.23520209 4.1678594 12.83575284 +Ag 2.8952919 6.67397604 12.81597108 +Ag 5.78967985 6.67389791 12.8229098 +Ag 8.68569722 6.68269968 12.81015689 +Ag 0.00489104 -0.01521155 15.27568327 +Ag 2.90401256 -0.01035289 15.27473604 +Ag 5.7915636 -0.01186033 15.27364386 +Ag 1.45810728 2.49868089 15.27218658 +Ag 4.32450116 2.48082695 15.25078307 +Ag 7.2772012 2.43761028 15.37962043 +Ag 2.89777815 5.00069761 15.27562571 +Ag 5.77096519 5.03986416 15.30212548 +Ag 8.71482225 5.01743442 15.25028003 +N 6.58830473 3.6133648 18.39301792 +N 6.52225904 3.71974719 17.18710313 +H 6.13648797 4.4026915 18.91837198 + + The two lowest frequencies, 0.0 and 75.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 9, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.05726,0.0203316,-4.50719e-05,4.88823e-08,-2.01096e-11,505988,-2.86835], Tmin=(298.15,'K'), Tmax=(607.981,'K')), NASAPolynomial(coeffs=[4.80991,0.00222146,-3.9071e-07,-1.11847e-10,3.67236e-14,505653,-14.7785], Tmin=(607.981,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4208.21,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1007.8971959441843 [kcal/mol] +Sf298: 26.432101180092914 [cal/(mol-K)] +39 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00155452 1.67176984 12.80963965 +Ag 2.89270599 1.67176057 12.80967059 +Ag 5.78839064 1.6630371 12.82386366 +Ag 1.44711139 4.17563876 12.80966069 +Ag 4.34810171 4.18127933 12.82773095 +Ag 7.22869569 4.18128132 12.82771831 +Ag 2.88734429 6.68779233 12.82390977 +Ag 5.78838282 6.67588596 12.8277476 +Ag 8.68941393 6.68776637 12.82389015 +Ag -0.00892913 0.01216966 15.26514915 +Ag 2.90319828 0.01218306 15.26517595 +Ag 5.78841865 -0.00022934 15.38904841 +Ag 1.44716268 2.50637326 15.27347449 +Ag 4.33513465 2.492303 15.26516375 +Ag 7.24174253 2.49226323 15.2650982 +Ag 2.87910644 5.01438959 15.26516552 +Ag 5.78848473 5.01265077 15.30648111 +Ag 8.6978259 5.01437379 15.26518653 +N 5.78828832 5.01548175 18.78276639 +C 5.7883763 5.01307107 17.6119744 +H 5.78822175 5.01784798 19.78088833 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 10, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.85521,0.0390986,-3.52703e-05,1.77391e-08,-3.7596e-12,470835,15.1334], Tmin=(298.15,'K'), Tmax=(1042.11,'K')), NASAPolynomial(coeffs=[1.90452,0.024671,-1.45086e-05,4.46054e-09,-5.74899e-13,470051,-3.1611], Tmin=(1042.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3913.19,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 937.4453579301949 [kcal/mol] +Sf298: 29.407757656185105 [cal/(mol-K)] +44 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00567608 1.66274015 12.82123479 +Ag 2.89734481 1.66633314 12.81398678 +Ag 5.79286506 1.66800634 12.81809675 +Ag 1.45049035 4.17112677 12.80899855 +Ag 4.359522 4.17902734 12.83516458 +Ag 7.22697898 4.17915434 12.83608238 +Ag 2.90401102 6.67792335 12.82333507 +Ag 5.7930292 6.66321792 12.83784568 +Ag 8.6854873 6.67511777 12.81743565 +Ag 0.00829904 -0.01996584 15.27577003 +Ag 2.91675331 -0.01221379 15.26797937 +Ag 5.79449728 -0.01322515 15.27752567 +Ag 1.46020638 2.49746221 15.27351333 +Ag 4.34745481 2.48418764 15.27025443 +Ag 7.25112281 2.48077534 15.26719756 +Ag 2.89612056 4.99395643 15.26572294 +Ag 5.80819868 4.98624546 15.51931916 +Ag 8.70432479 4.99992254 15.26948834 +O 4.81490359 7.14734286 17.83211658 +C 4.77969296 5.796907 18.39472552 +C 5.84104168 4.94361269 17.76162713 +H 3.78267848 5.36233619 18.25004345 +H 4.95699186 5.89865142 19.47643732 +H 6.84694372 5.24467926 18.05663859 +H 5.68574517 3.89098887 18.00070422 +H 4.23626776 7.7154073 18.36226966 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 11, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.901317,0.0205531,-3.45505e-05,3.0005e-08,-1.02874e-11,495933,-4.63908], Tmin=(298.15,'K'), Tmax=(704.689,'K')), NASAPolynomial(coeffs=[3.37271,0.00652492,-4.69048e-06,1.75627e-09,-2.6583e-13,495585,-15.6971], Tmin=(704.689,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4124.52,'kJ/mol'), Cp0=(0.000127035,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 987.3712006492186 [kcal/mol] +Sf298: 10.593615844827212 [cal/(mol-K)] +39 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00038752 1.67114525 12.8186698 +Ag 2.9070262 1.66743055 12.83558578 +Ag 5.78560844 1.67861482 12.823815 +Ag 1.44644776 4.17557617 12.81653473 +Ag 4.34255553 4.17666097 12.82455075 +Ag 7.22741758 4.17593802 12.82379634 +Ag 2.89543831 6.68527596 12.81655598 +Ag 5.79785043 6.67451679 12.83559896 +Ag 8.67964734 6.68552603 12.82026299 +Ag 0.00251327 -0.0040097 15.27353155 +Ag 2.8929999 0.00067726 15.3855969 +Ag 5.77661633 0.00128059 15.26990207 +Ag 1.45177758 2.50613324 15.27355201 +Ag 4.27961413 2.49604275 15.39099147 +Ag 7.30906853 2.46389438 15.31216527 +Ag 2.86855363 5.02752947 15.2668891 +Ag 5.76628861 5.07163454 15.39092435 +Ag 8.67548007 5.02236586 15.26983679 +O 5.97230885 3.23586617 18.02713413 +C 5.88435592 3.28694053 16.70160222 +H 5.21778971 3.67210891 18.46471173 +""", +) + + +entry( + index = 12, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11305,0.0469034,-6.0437e-05,4.14976e-08,-1.15677e-11,525955,7.04753], Tmin=(298.15,'K'), Tmax=(835.496,'K')), NASAPolynomial(coeffs=[3.13206,0.0217918,-1.53528e-05,5.52318e-09,-8.03241e-13,525078,-17.3143], Tmin=(835.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4372.42,'kJ/mol'), Cp0=(0.000109347,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1047.1605126465179 [kcal/mol] +Sf298: 13.20745913822811 [cal/(mol-K)] +42 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00984441 1.67465332 12.82190024 +Ag 2.86228145 1.69572422 12.83553003 +Ag 5.78655287 1.68836991 12.82577568 +Ag 1.43636439 4.18098905 12.84442696 +Ag 4.35704475 4.1976498 12.83996232 +Ag 7.22477915 4.17481374 12.83797073 +Ag 2.8843727 6.6930106 12.81742443 +Ag 5.78682483 6.67432673 12.83334177 +Ag 8.67951281 6.69292235 12.802245 +Ag 0.00567505 -0.04615933 15.26029688 +Ag 2.87800528 0.03646347 15.26433137 +Ag 5.7778813 -0.01393143 15.27245585 +Ag 1.4168985 2.51875943 15.63242142 +Ag 4.30435456 2.51204736 15.26926754 +Ag 7.21655522 2.40775542 15.27656504 +Ag 2.91006526 4.9987829 15.26976372 +Ag 5.79796096 4.98946013 15.62817751 +Ag 8.6724538 5.08093859 15.2754788 +C 7.94192887 3.80943663 17.83112521 +C 8.36296591 2.62813294 17.1968162 +C 7.45541945 4.9701774 17.2099264 +H 8.00728912 3.829244 18.92626578 +H 8.61003749 1.80142875 17.862224 +H 7.26752121 5.81341507 17.87322378 +""", +) + + +entry( + index = 13, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.92599,-0.00156632,7.01785e-06,-7.28828e-09,2.53197e-12,493301,-7.05984], Tmin=(298.15,'K'), Tmax=(760.276,'K')), NASAPolynomial(coeffs=[3.05054,0.0030396,-2.06936e-06,6.7997e-10,-8.81796e-14,493434,-3.07621], Tmin=(760.276,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4103.07,'kJ/mol'), Cp0=(10.5219,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 982.5739664097387 [kcal/mol] +Sf298: 29.991840176805653 [cal/(mol-K)] +38 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0541794 1.62965765 12.84110622 +Ag 2.95157238 1.63910021 12.85073044 +Ag 5.84165541 1.62746836 12.84515938 +Ag 1.49540889 4.13192206 12.83464681 +Ag 4.40533471 4.14214581 12.83963855 +Ag 7.29146642 4.13445229 12.85368762 +Ag 2.94774235 6.64257684 12.83984311 +Ag 5.84865933 6.64065655 12.84046693 +Ag 8.73653493 6.64617669 12.84364518 +Ag 0.09132685 -0.10023412 15.31313337 +Ag 2.98501427 -0.11382234 15.37545634 +Ag 5.87790268 -0.11280978 15.3820252 +Ag 1.53756578 2.39230451 15.38352556 +Ag 4.43059976 2.38981621 15.3824428 +Ag 7.32541349 2.38718381 15.3713815 +Ag 2.96840469 4.89701082 15.289129 +Ag 5.88285729 4.8955682 15.39295016 +Ag 8.77598903 4.90193513 15.37320079 +O 6.30240074 4.59440378 18.59930753 +N 5.51527103 4.9495495 17.80804018 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 14, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 15, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.661885,0.0357357,-4.08211e-05,2.56615e-08,-6.70167e-12,496758,9.97276], Tmin=(298.15,'K'), Tmax=(864.874,'K')), NASAPolynomial(coeffs=[2.69933,0.0201901,-1.38594e-05,4.87856e-09,-6.94139e-13,496176,-5.7552], Tmin=(864.874,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4129.74,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 989.2997366204592 [kcal/mol] +Sf298: 30.308450205669747 [cal/(mol-K)] +42 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12905031 1.7413961 12.84693963 +Ag 3.03500828 1.74483428 12.87023332 +Ag 5.91481108 1.74198154 12.84457933 +Ag 1.5783269 4.24581398 12.8653269 +Ag 4.46950592 4.24264898 12.84277852 +Ag 7.3687515 4.24737976 12.83974386 +Ag 3.03020632 6.75672485 12.84507968 +Ag 5.91944526 6.74617972 12.84814764 +Ag 8.81292109 6.75440762 12.86072351 +Ag 0.14587134 0.07445971 15.38182195 +Ag 3.03523076 0.07027872 15.37554795 +Ag 5.93351021 0.06470213 15.38008443 +Ag 1.58997352 2.57551364 15.37709517 +Ag 4.40767641 2.5374384 15.54458317 +Ag 7.41212035 2.54807897 15.36889046 +Ag 3.03067027 5.09342692 15.3785594 +Ag 5.92586398 5.12875229 15.38202768 +Ag 8.83341264 5.08976599 15.39373225 +O 7.52848476 4.1373464 18.40606635 +C 6.22748154 3.52220182 18.16355973 +C 5.96983357 3.42591014 16.70800781 +H 6.20587591 2.51827156 18.61597415 +H 5.43899019 4.1241358 18.64179191 +H 7.69949706 4.10014336 19.3589616 + + The two lowest frequencies, 25.7 and 53.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 16, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 17, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.528682,0.0274529,-1.15356e-05,-1.68827e-09,2.03872e-12,-97889.1,5.91481], Tmin=(298.15,'K'), Tmax=(867.813,'K')), NASAPolynomial(coeffs=[0.288942,0.0301251,-1.88631e-05,6.02174e-09,-7.81855e-13,-97906.5,6.69743], Tmin=(867.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-813.911,'kJ/mol'), Cp0=(8.31643,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -191.9973813600755 [kcal/mol] +Sf298: 32.95711379871503 [cal/(mol-K)] +44 +Ag 0.35454389 -0.22165497 8.06444906 +Ag 3.25555001 -0.2080414 8.06504489 +Ag 6.13720134 -0.21031074 8.06437222 +Ag 1.80573392 2.29030194 8.06928602 +Ag 4.69459419 2.28375028 8.06425895 +Ag 7.58538324 2.28855901 8.0705535 +Ag 3.25552069 4.80338799 8.06490532 +Ag 6.13850447 4.80139663 8.06777605 +Ag 9.03934836 4.80620145 8.07053587 +Ag 1.82830552 0.64857021 10.43606744 +Ag 4.7113195 0.63945117 10.49047717 +Ag 7.59358735 0.64718291 10.43603899 +Ag 3.25991997 3.12721612 10.43475831 +Ag 6.1562082 3.12753793 10.43450016 +Ag 9.05084058 3.14764021 10.4481651 +Ag 4.71004745 5.65116579 10.4125462 +Ag 7.61748953 5.66049376 10.43653523 +Ag 10.48554112 5.65800355 10.43532906 +Ag 0.37854386 1.497462 12.88813695 +Ag 3.25568683 1.49280263 12.89854655 +Ag 6.1828724 1.49503697 12.8989215 +Ag 1.81281038 3.98172046 12.88736512 +Ag 4.7190042 3.99301418 12.87258574 +Ag 7.6248234 3.98257242 12.88564917 +Ag 3.27454371 6.4940446 12.8738194 +Ag 6.16340452 6.49555564 12.873797 +Ag 9.05830686 6.47402209 12.89684856 +Ag 0.37441923 -0.11679066 15.22456685 +Ag 3.29084985 -0.17520935 15.2638398 +Ag 6.1434825 -0.17717874 15.25614811 +Ag 1.83011479 2.31210014 15.34521991 +Ag 4.71787256 2.28662117 15.26277636 +Ag 7.60738621 2.31554035 15.34418262 +Ag 3.21112269 4.77931104 15.22664239 +Ag 6.22994431 4.7814691 15.21874057 +Ag 9.06102306 4.83438848 15.34268838 +O 4.72903185 5.65822472 16.75175664 +C 4.77778197 5.66360716 18.18170548 +C 3.4687491 6.13277247 18.80729999 +H 5.01206583 4.64801971 18.52903894 +H 5.59981405 6.31836724 18.50128643 +H 3.21737492 7.14444273 18.47633119 +H 2.64683879 5.46417383 18.53788873 +H 3.56028413 6.14210471 19.89830968 + + The two lowest frequencies, 0.0 and 59.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33541,0.0372962,-3.00378e-05,1.36039e-08,-2.6881e-12,512381,12.771], Tmin=(298.15,'K'), Tmax=(1021.47,'K')), NASAPolynomial(coeffs=[0.834105,0.0288005,-1.75619e-05,5.46138e-09,-6.95231e-13,511937,2.25831], Tmin=(1021.47,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4259.05,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1020.2305124478376 [kcal/mol] +Sf298: 29.92398068079282 [cal/(mol-K)] +44 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12650139 1.75826023 12.85368755 +Ag 3.02971688 1.75801854 12.84834284 +Ag 5.9216798 1.75614755 12.83533255 +Ag 1.57965518 4.26097106 12.85100765 +Ag 4.47308408 4.2632218 12.83714819 +Ag 7.36891219 4.26314469 12.83742366 +Ag 3.02628579 6.76974228 12.85141441 +Ag 5.91962527 6.76223059 12.8550154 +Ag 8.81334766 6.76962297 12.84873846 +Ag 0.14076783 0.1026943 15.38048243 +Ag 3.03204499 0.09860711 15.37891509 +Ag 5.92784601 0.09478119 15.38074351 +Ag 1.58068841 2.60635525 15.37470688 +Ag 4.43007091 2.58278269 15.37104264 +Ag 7.40438362 2.59057252 15.40353616 +Ag 3.01780531 5.12540525 15.37756382 +Ag 5.91758116 5.15511781 15.39917812 +Ag 8.82809557 5.11934012 15.37965439 +C 5.839255 3.40443374 18.19945955 +C 4.44416755 3.63533581 18.82081918 +C 5.87799566 3.4292613 16.70926055 +H 6.22316382 2.43459957 18.54922778 +H 6.53399176 4.16328394 18.58838831 +H 4.50868777 3.60871224 19.9117979 +H 3.74569467 2.86169449 18.49182891 +H 4.04507079 4.60684931 18.51805734 + + The two lowest frequencies, 0.0 and 52.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 19, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6696,0.0637091,-6.80418e-05,4.17746e-08,-1.08211e-11,-14992.1,41.4209], Tmin=(298.15,'K'), Tmax=(885.101,'K')), NASAPolynomial(coeffs=[2.43037,0.0361411,-2.13204e-05,6.58277e-09,-8.80734e-13,-16071.9,12.7367], Tmin=(885.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.22,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.383333915962986 [kcal/mol] +Sf298: 73.18113686981803 [cal/(mol-K)] +O 14.4921279 12.42766262 12.42766262 +C 12.91056225 10.89154377 10.89154377 +C 11.81762863 11.9110617 11.9110617 +C 14.24935669 11.33189981 11.33189981 +C 10.64819377 11.70880807 11.70880807 +H 12.63171048 9.95071908 9.95071908 +H 13.11536339 10.61737139 10.61737139 +H 12.02875189 12.87591745 12.87591745 +H 15.03900734 10.54806829 10.54806829 +H 10.40247611 10.76173166 10.76173166 +H 9.8930195 12.48340781 12.48340781 +""", +) + + +entry( + index = 20, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29464,0.0541897,-5.45212e-05,3.10373e-08,-7.4916e-12,-58730.8,12.9443], Tmin=(298.15,'K'), Tmax=(918.759,'K')), NASAPolynomial(coeffs=[1.385,0.0338193,-2.12692e-05,6.91315e-09,-9.28342e-13,-59590.8,-9.23655], Tmin=(918.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-489.818,'kJ/mol'), Cp0=(0.00258489,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.72090113372397 [kcal/mol] +Sf298: 16.217807622820548 [cal/(mol-K)] +45 +Ag -0.1922207 0.15964186 7.98171208 +Ag 2.69527959 0.15976519 7.96751178 +Ag 5.59541426 0.14958692 7.97135245 +Ag 1.25386485 2.65556314 7.9651682 +Ag 4.15010852 2.66441933 7.98065267 +Ag 7.03595658 2.66931878 7.93158145 +Ag 2.69572904 5.17159466 7.96989306 +Ag 5.59938028 5.15954938 7.93688091 +Ag 8.48897607 5.16810716 7.97510598 +Ag 1.26370268 0.9915734 10.34751984 +Ag 4.13683397 0.978395 10.34199 +Ag 7.04176572 0.99696461 10.32763948 +Ag 2.69077241 3.48629103 10.34193048 +Ag 5.61045564 3.50166134 10.31983586 +Ag 8.48480378 3.48409139 10.33943333 +Ag 4.15650202 5.99060944 10.32742751 +Ag 7.03329603 5.99993795 10.34184998 +Ag 9.9372727 5.99812244 10.33587436 +Ag -0.20628594 1.79794738 12.7864556 +Ag 2.67617671 1.77819814 12.78689547 +Ag 5.60377082 1.79286917 12.77497112 +Ag 1.2547676 4.29556241 12.78035667 +Ag 4.14723578 4.31122542 12.77844665 +Ag 7.01141139 4.28114368 12.79037626 +Ag 2.68036923 6.79788647 12.77040142 +Ag 5.58886209 6.79129147 12.78954117 +Ag 8.48107641 6.81283705 12.78090525 +Ag -0.20763163 0.0908708 15.15554297 +Ag 2.68125442 0.11097822 15.20727885 +Ag 5.566111 0.07718309 15.17074269 +Ag 1.25969415 2.59186305 15.2053096 +Ag 4.10270043 2.58461956 15.12479901 +Ag 7.04874966 2.58356939 15.21372202 +Ag 2.66154563 5.10986774 15.17695733 +Ag 5.57714632 5.10812022 15.22083314 +Ag 8.49112979 5.11688665 15.14198601 +C 5.77414312 3.47088624 17.90407569 +C 6.99234443 2.69552936 17.43625399 +C 5.69186238 4.9150157 17.44031555 +H 5.79157562 3.47915076 19.01425824 +H 4.85181377 2.92809466 17.65370141 +H 7.92737236 3.18518484 17.71379819 +H 7.00695557 1.66520187 17.79110855 +H 4.80990983 5.43168275 17.81786212 +H 6.58536868 5.48230665 17.70724276 +""", +) + + +entry( + index = 21, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.13971,0.024092,4.0407e-06,-1.99343e-08,9.17409e-12,-116390,0.462686], Tmin=(298.15,'K'), Tmax=(780.874,'K')), NASAPolynomial(coeffs=[0.315457,0.0359716,-2.36487e-05,7.86275e-09,-1.05624e-12,-116182,8.31755], Tmin=(780.874,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-967.035,'kJ/mol'), Cp0=(8.87981,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -227.896517484637 [kcal/mol] +Sf298: 39.453742542633904 [cal/(mol-K)] +45 +Ag 0.28782093 -0.01597996 8.05046872 +Ag 3.19019906 -0.01749846 8.04990252 +Ag 6.07713073 -0.02350287 8.0454618 +Ag 1.73747916 2.49524677 8.05135809 +Ag 4.63684817 2.49557258 8.04148021 +Ag 7.52204458 2.49447961 8.04757916 +Ag 3.17944342 5.00232657 8.04735014 +Ag 6.07876435 4.99286129 8.04159385 +Ag 8.97915975 5.00469773 8.04616117 +Ag 1.73809335 0.81982241 10.42319461 +Ag 4.63156084 0.80269404 10.41363111 +Ag 7.530509 0.80171452 10.41436369 +Ag 3.17301601 3.33096096 10.4136133 +Ag 6.07772389 3.3283058 10.37862721 +Ag 8.98886245 3.33095001 10.41487259 +Ag 4.6219761 5.84139781 10.41387965 +Ag 7.53966867 5.84115006 10.41435099 +Ag 10.4204082 5.83503193 10.46184281 +Ag 0.31277098 1.63930415 12.85586807 +Ag 3.16973157 1.63983654 12.85492717 +Ag 6.0819493 1.654223 12.82222353 +Ag 1.74045024 4.13675389 12.88099409 +Ag 4.63501583 4.16034861 12.83100918 +Ag 7.53002618 4.16003849 12.8290564 +Ag 3.20298521 6.67395934 12.88193381 +Ag 6.08306614 6.68184073 12.85996476 +Ag 8.96211746 6.67347818 12.87842495 +Ag 0.29557984 -0.03181113 15.324956 +Ag 3.1993029 -0.03780171 15.32913416 +Ag 6.08669181 -0.06127713 15.24092469 +Ag 1.74170305 2.48235092 15.32577231 +Ag 4.56683111 2.42938845 15.14401742 +Ag 7.60717231 2.42802156 15.15124188 +Ag 3.17297806 4.99623636 15.2453358 +Ag 6.08842022 5.05460353 15.15826704 +Ag 9.00021759 4.99642888 15.24279186 +O 4.82714841 4.19827 18.36463979 +O 6.06439722 3.28579362 16.67269459 +C 5.93821956 3.35210599 18.0480072 +C 4.64343539 4.33991997 19.77331433 +H 5.7575318 2.34624004 18.46738593 +H 6.85231602 3.77755804 18.49928363 +H 5.540107 4.75257457 20.2531436 +H 4.3999629 3.37875443 20.24388552 +H 3.81272212 5.02899246 19.91290392 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 22, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87315,0.077504,-9.48473e-05,6.51683e-08,-1.83951e-11,-11310.7,42.0009], Tmin=(298.15,'K'), Tmax=(836.363,'K')), NASAPolynomial(coeffs=[4.673,0.0366275,-2.15299e-05,6.7218e-09,-9.23158e-13,-12740.1,2.29852], Tmin=(836.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.3926,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292988,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.35622443581849 [kcal/mol] +Sf298: 78.21355484931945 [cal/(mol-K)] +O 14.73366541 13.8931415 13.8931415 +C 11.15175239 13.4108218 13.4108218 +C 11.74429511 12.0248544 12.0248544 +C 13.20232291 11.9306926 11.9306926 +C 10.98029486 10.91948391 10.91948391 +C 14.01053247 12.97379623 12.97379623 +H 11.52465567 13.98268752 13.98268752 +H 11.42210657 13.97001538 13.97001538 +H 10.06480995 13.37174556 13.37174556 +H 13.68901032 10.96198563 10.96198563 +H 9.90365007 10.99486853 10.99486853 +H 11.40546942 9.92363073 9.92363073 +""", +) + + +entry( + index = 23, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.677405,0.0296678,-3.13894e-05,2.1272e-08,-6.48612e-12,508234,1.84173], Tmin=(298.15,'K'), Tmax=(723.496,'K')), NASAPolynomial(coeffs=[0.954471,0.0206458,-1.2685e-05,4.03722e-09,-5.30877e-13,507998,-5.503], Tmin=(723.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4225.8,'kJ/mol'), Cp0=(6.85063e-05,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1011.7090887887571 [kcal/mol] +Sf298: 11.13747793434929 [cal/(mol-K)] +42 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.12668146 1.73367747 12.92010413 +Ag 2.76913688 1.72714576 12.82482255 +Ag 5.6807689 1.73294051 12.84949618 +Ag 1.33635307 4.22910654 12.84336551 +Ag 4.228916 4.24554732 12.8467587 +Ag 7.11782506 4.23480659 12.83534075 +Ag 2.77922852 6.74578911 12.85293588 +Ag 5.67157186 6.72831797 12.92359221 +Ag 8.56295671 6.74990429 12.83678025 +Ag -0.14881744 0.06407 15.38806175 +Ag 2.74756576 0.0796429 15.38961128 +Ag 5.64358093 0.06520397 15.37481705 +Ag 1.30512759 2.58177069 15.39422771 +Ag 4.17117767 2.56140909 15.27120387 +Ag 7.10734456 2.56358975 15.50490627 +Ag 2.74686874 5.08602155 15.38505207 +Ag 5.64804274 5.08401702 15.51841494 +Ag 8.565214 5.10061194 15.25858603 +C 5.69825648 3.38159543 18.32411133 +C 6.55365578 3.89507226 17.19466215 +H 5.36027439 4.21618848 18.95473129 +H 4.8146567 2.82831935 17.99987594 +H 6.28753796 2.72259536 18.97736829 +H 7.41864134 4.4253469 17.60536696 +""", +) + + +entry( + index = 24, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.580834,0.0223562,-2.92533e-05,2.04222e-08,-5.81393e-12,445922,5.11656], Tmin=(298.15,'K'), Tmax=(811.652,'K')), NASAPolynomial(coeffs=[2.91285,0.0108634,-8.01357e-06,2.97644e-09,-4.40373e-13,445543,-5.64743], Tmin=(811.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3707.77,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(83.1446,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 888.0169524490069 [kcal/mol] +Sf298: 27.736547681933573 [cal/(mol-K)] +40 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00422751 1.66007476 12.81419145 +Ag 2.89096241 1.66134741 12.81629004 +Ag 5.78550159 1.66379536 12.818003 +Ag 1.44499377 4.16590551 12.81527128 +Ag 4.34209981 4.16900602 12.82155964 +Ag 7.22683119 4.17195572 12.82295961 +Ag 2.89190702 6.67303431 12.81568729 +Ag 5.78522802 6.66433804 12.82632103 +Ag 8.67873317 6.67367708 12.81882114 +Ag -0.01306834 -0.00886637 15.26935592 +Ag 2.8936085 -0.00816325 15.27044657 +Ag 5.78260998 -0.01646542 15.27665962 +Ag 1.43865956 2.48880131 15.27327623 +Ag 4.32712279 2.47268212 15.2706267 +Ag 7.23557716 2.48210578 15.27045095 +Ag 2.87515473 5.00055263 15.26991282 +Ag 5.7718624 4.98000963 15.30091065 +Ag 8.68850532 4.99536499 15.26810657 +O 4.95448501 3.99936926 18.07320133 +O 6.46705601 5.6769424 18.21747615 +C 5.79312972 4.9467265 17.52334805 +H 5.03570147 4.06473803 19.04914335 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 25, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3076,0.0334582,-4.63908e-05,3.70954e-08,-1.18936e-11,11120.3,27.7079], Tmin=(298.15,'K'), Tmax=(765.28,'K')), NASAPolynomial(coeffs=[2.73155,0.0123431,-4.99793e-06,1.03126e-09,-1.10524e-13,10502.2,9.30246], Tmin=(765.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.2016,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.597277829195217 [kcal/mol] +Sf298: 56.581495826966446 [cal/(mol-K)] +N 11.91315778 10.41402863 10.41402863 +N 10.53974102 10.39855701 10.39855701 +H 12.17644708 11.32888839 11.32888839 +H 12.49604594 10.2305278 10.2305278 +H 10.22624233 11.32807835 11.32807835 +H 9.9693194 10.10472177 10.10472177 +""", +) + + +entry( + index = 26, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.434901,0.0377631,-4.92723e-05,3.5723e-08,-1.06098e-11,512605,8.54582], Tmin=(298.15,'K'), Tmax=(790.526,'K')), NASAPolynomial(coeffs=[3.49265,0.0178878,-1.15555e-05,3.91231e-09,-5.48786e-13,511984,-9.47875], Tmin=(790.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4261.78,'kJ/mol'), Cp0=(8.31453,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1020.9935736188406 [kcal/mol] +Sf298: 30.65854060886949 [cal/(mol-K)] +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.10165687 1.73719316 12.87871787 +Ag 2.99952213 1.73039878 12.82721615 +Ag 5.90753643 1.74055241 12.84845184 +Ag 1.55614678 4.2323708 12.83054521 +Ag 4.46325053 4.24286387 12.84755355 +Ag 7.3499042 4.24161004 12.83700917 +Ag 3.00829663 6.74905925 12.83077765 +Ag 5.89610266 6.73604149 12.88122411 +Ag 8.78466684 6.75018724 12.83171475 +Ag 0.14278917 0.07988894 15.38476015 +Ag 3.03507381 0.0745415 15.36954449 +Ag 5.93633752 0.06580178 15.30569835 +Ag 1.58613865 2.58696381 15.36976242 +Ag 4.43236494 2.55509794 15.27984298 +Ag 7.38889957 2.59398834 15.40063191 +Ag 3.02853586 5.1028967 15.29766028 +Ag 5.94404724 5.09640628 15.39948102 +Ag 8.85287431 5.10865549 15.27483665 +C 4.47219817 2.59243322 18.14003637 +C 5.59393923 3.22793344 17.80317841 +C 6.64318562 3.82088069 17.32527317 +H 4.47696248 1.52975116 18.35896702 +H 3.55663847 3.13854836 18.34177016 +H 7.40534168 4.26207674 17.95795707 + + The two lowest frequencies, 49.5 and 68.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 27, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.12834318785489 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 28, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529762 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 29, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58525,0.0603022,-5.77383e-05,3.3552e-08,-8.50043e-12,-2661.53,40.2151], Tmin=(298.15,'K'), Tmax=(890.322,'K')), NASAPolynomial(coeffs=[1.28922,0.0384049,-2.08505e-05,5.93388e-09,-7.46253e-13,-3529.6,17.2643], Tmin=(890.322,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.7265,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.979941124590585 [kcal/mol] +Sf298: 70.49633049586258 [cal/(mol-K)] +C 10.83091654 10.9047017 10.9047017 +C 13.30725553 10.80379269 10.80379269 +C 12.0902961 11.65813963 11.65813963 +C 12.13145117 12.99446875 12.99446875 +H 10.56762831 10.20542734 10.20542734 +H 10.97658442 10.30045654 10.30045654 +H 9.98667537 11.57403935 11.57403935 +H 13.52943599 10.18711332 10.18711332 +H 13.13497882 10.10851045 10.10851045 +H 14.18927844 11.40281336 11.40281336 +H 11.25123966 13.59777171 13.59777171 +H 13.0454075 13.52444942 13.52444942 +""", +) + + +entry( + index = 30, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4655,0.0396926,-4.13607e-05,2.40308e-08,-5.84341e-12,513162,13.3653], Tmin=(298.15,'K'), Tmax=(924.558,'K')), NASAPolynomial(coeffs=[2.31833,0.0233224,-1.48021e-05,4.88052e-09,-6.65256e-13,512462,-4.59274], Tmin=(924.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4265.53,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1021.7570714183726 [kcal/mol] +Sf298: 30.222531827051608 [cal/(mol-K)] +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00242458 1.68884865 12.85627922 +Ag 2.89841194 1.67341613 12.81300915 +Ag 5.81560525 1.68908123 12.83465813 +Ag 1.46767789 4.18108792 12.81438486 +Ag 4.37055885 4.19192992 12.83467683 +Ag 7.24446652 4.18260202 12.83045795 +Ag 2.9177039 6.69742048 12.82678431 +Ag 5.80265663 6.67281201 12.85625299 +Ag 8.69604125 6.69985728 12.81438238 +Ag 0.05912658 0.03417467 15.31375694 +Ag 2.95490252 0.03622823 15.30192582 +Ag 5.85219345 0.03242835 15.29418159 +Ag 1.50878707 2.54097445 15.3018928 +Ag 4.36877233 2.52234058 15.25931263 +Ag 7.2919156 2.53139097 15.53215595 +Ag 2.95417553 5.05200577 15.29426751 +Ag 5.83823938 5.04932071 15.53205764 +Ag 8.75118785 5.05252965 15.20191261 +C 6.00260621 3.46572556 18.29694635 +C 6.28644479 3.62952997 19.61939573 +C 6.83199219 3.94456678 17.23006896 +H 5.08513122 2.93609448 18.04432625 +H 5.62677978 3.248698 20.3899003 +H 7.18241148 4.14670636 19.94449531 +H 7.71830748 4.4562212 17.61600424 + + The two lowest frequencies, 0.0 and 94.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 31, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.852402,0.0371127,-3.21209e-05,1.6518e-08,-3.81682e-12,501552,10.3283], Tmin=(298.15,'K'), Tmax=(885.313,'K')), NASAPolynomial(coeffs=[1.04676,0.0285326,-1.75846e-05,5.57269e-09,-7.26249e-13,501216,1.39719], Tmin=(885.313,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4169.45,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 998.9556599027959 [kcal/mol] +Sf298: 30.292332461421417 [cal/(mol-K)] +44 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00606118 1.67292222 12.80860561 +Ag 2.89868926 1.66787945 12.82121028 +Ag 5.79049142 1.67454639 12.81732129 +Ag 1.45001657 4.17790208 12.81115795 +Ag 4.36181078 4.18975054 12.84135277 +Ag 7.22335735 4.18590045 12.83925394 +Ag 2.89792228 6.6851396 12.81817009 +Ag 5.79980737 6.66829268 12.8556772 +Ag 8.67832427 6.68710356 12.82611743 +Ag -0.0004144 0.01040747 15.26295451 +Ag 2.90085182 0.00444446 15.369748 +Ag 5.79004655 0.00273808 15.27915179 +Ag 1.45371349 2.50812075 15.26810609 +Ag 4.34564622 2.50548386 15.27337581 +Ag 7.24055121 2.49692179 15.26118605 +Ag 2.89047879 5.01619524 15.26491519 +Ag 5.79169325 5.01046883 15.60500553 +Ag 8.69056754 5.02056143 15.26470523 +C 4.70536563 5.70966629 18.50648989 +C 6.78317921 4.34642744 18.46835536 +C 5.81678151 4.98304336 17.79798033 +H 4.82098053 5.62875038 19.59574548 +H 3.72383626 5.30344702 18.23976516 +H 4.68592946 6.77365138 18.24626196 +H 6.78460253 4.34283119 19.56161365 +H 7.60184681 3.81237685 17.99970872 + + The two lowest frequencies, 12.9 and 79.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 32, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05295,0.054404,-7.46418e-05,5.70223e-08,-1.76762e-11,-8870.92,34.0961], Tmin=(298.15,'K'), Tmax=(775.613,'K')), NASAPolynomial(coeffs=[4.1684,0.0223191,-1.25909e-05,3.68728e-09,-4.84879e-13,-9835.99,5.6625], Tmin=(775.613,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.1213,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.145240203935948 [kcal/mol] +Sf298: 71.07547987197874 [cal/(mol-K)] +O 11.3933329 13.13184923 13.13184923 +N 14.4261776 11.18033935 11.18033935 +C 11.92427109 10.77214308 10.77214308 +C 11.03333009 12.01971865 12.01971865 +C 13.31525029 11.00343819 11.00343819 +H 11.47235172 10.03661871 10.03661871 +H 11.86637903 10.32894051 10.32894051 +H 9.98653689 11.79922348 11.79922348 +""", +) + + +entry( + index = 33, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1767,0.051388,-6.03319e-05,4.03248e-08,-1.12758e-11,496825,9.19113], Tmin=(298.15,'K'), Tmax=(819.049,'K')), NASAPolynomial(coeffs=[2.50971,0.0285007,-1.84158e-05,6.20669e-09,-8.6174e-13,496057,-12.4826], Tmin=(819.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4130.24,'kJ/mol'), Cp0=(0.227438,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 989.6281083195589 [kcal/mol] +Sf298: 19.39224990459092 [cal/(mol-K)] +44 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.09225145 1.76350468 12.84268657 +Ag 2.99601295 1.74793074 12.83115673 +Ag 5.90154576 1.75348943 12.93424404 +Ag 1.54407513 4.26135416 12.84462621 +Ag 4.44588505 4.26549607 12.82564389 +Ag 7.33366231 4.25207813 12.91692882 +Ag 2.981338 6.76918967 12.84082396 +Ag 5.8982059 6.76527394 12.83794573 +Ag 8.78465071 6.76769721 12.84760757 +Ag 0.03029594 0.14409487 15.27352419 +Ag 2.88876681 0.16840315 15.37172541 +Ag 5.77770704 0.14117497 15.40702067 +Ag 1.46895655 2.6698446 15.36724412 +Ag 4.33007302 2.68390108 15.28482852 +Ag 7.27019703 2.68081036 15.48050364 +Ag 2.91554426 5.16591045 15.36288351 +Ag 5.7924022 5.18186792 15.37090517 +Ag 8.69155757 5.17843897 15.37025714 +C 6.89064547 1.09422967 17.98499441 +C 7.06939032 2.48705508 17.91953232 +C 5.6858803 0.38586458 17.90110217 +H 7.79801189 0.49509444 18.07233132 +H 8.02653284 2.8986496 18.2154006 +H 6.21346667 3.13945455 18.05584581 +H 5.66935449 -0.66237892 18.17111439 +H 4.74458479 0.91756239 17.99228894 +""", +) + + +entry( + index = 34, + label = "[Pt]=CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41089,0.0423947,-5.31129e-05,3.5103e-08,-9.36005e-12,560026,12.5604], Tmin=(298.15,'K'), Tmax=(878.498,'K')), NASAPolynomial(coeffs=[3.7715,0.0187941,-1.28091e-05,4.51241e-09,-6.53226e-13,559115,-11.7694], Tmin=(878.498,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4655.32,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1114.9893625206787 [kcal/mol] +Sf298: 29.984748781831083 [cal/(mol-K)] +42 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01178038 1.68983997 12.84032614 +Ag 2.91154753 1.68086166 12.81259863 +Ag 5.82539941 1.69290076 12.84680667 +Ag 1.47868368 4.19396026 12.82949908 +Ag 4.37910092 4.19829749 12.84705497 +Ag 7.26104943 4.19210793 12.83488348 +Ag 2.92339298 6.70051057 12.84755347 +Ag 5.81074155 6.68440999 12.840395 +Ag 8.71276333 6.70240785 12.82952363 +Ag 0.07199882 0.04060875 15.30650166 +Ag 2.96069921 0.01809117 15.29113598 +Ag 5.87055863 0.05286786 15.38912955 +Ag 1.49664653 2.55423345 15.29104776 +Ag 4.35146461 2.51213258 15.24172211 +Ag 7.33086218 2.54626011 15.50981109 +Ag 2.9817231 5.05692113 15.38919891 +Ag 5.87123934 5.07375496 15.51152927 +Ag 8.7837695 5.07089224 15.27934869 +C 5.53796406 3.19368513 17.98546254 +C 6.66725405 3.84509496 17.20233045 +C 4.40805973 2.54257463 17.32263019 +H 5.08445063 3.93755012 18.67710335 +H 5.95353652 2.42785928 18.67676436 +H 7.41880092 4.27792034 17.8687525 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 35, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45164,0.0331251,-3.85673e-05,2.90373e-08,-9.26226e-12,-1388.57,28.8469], Tmin=(298.15,'K'), Tmax=(755.075,'K')), NASAPolynomial(coeffs=[1.51833,0.0173917,-7.31207e-06,1.44155e-09,-1.25498e-13,-1837.08,15.3529], Tmin=(755.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.9556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2671425187267917 [kcal/mol] +Sf298: 57.576238307379015 [cal/(mol-K)] +N 11.88116957 10.99620354 10.99620354 +C 10.43073646 10.95587628 10.95587628 +H 9.9503422 10.37477824 10.37477824 +H 10.03555709 11.97234465 11.97234465 +H 10.1376973 10.52648464 10.52648464 +H 12.27226909 10.06075734 10.06075734 +H 12.34665292 11.53738735 11.53738735 +""", +) + + +entry( + index = 36, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.68769,0.0232406,-4.0877e-05,3.44818e-08,-1.11371e-11,-44432.8,0.912598], Tmin=(298.15,'K'), Tmax=(763.512,'K')), NASAPolynomial(coeffs=[3.0463,0.00367969,-2.4499e-06,9.3095e-10,-1.52102e-13,-45003,-16.0945], Tmin=(763.512,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-369.405,'kJ/mol'), Cp0=(9.39441e-14,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.24563145529473 [kcal/mol] +Sf298: 4.744787484621491 [cal/(mol-K)] +38 +Ag 0.01122516 0.00643753 7.9979377 +Ag 2.88306545 0.0064335 7.99799169 +Ag 5.78838193 0.01850929 7.98008661 +Ag 1.44708225 2.49350722 7.99829896 +Ag 4.3528497 2.51318552 7.93831243 +Ag 7.2238914 2.51317392 7.9383086 +Ag 2.91013241 5.00369525 7.98025645 +Ag 5.78840835 4.99953107 7.93831307 +Ag 8.66661329 5.00367501 7.98027437 +Ag 1.44711169 0.83546005 10.37726869 +Ag 4.34150636 0.84419092 10.33802328 +Ag 7.23530907 0.84422495 10.33795965 +Ag 2.90190806 3.33774607 10.3381211 +Ag 5.78837424 3.34190918 10.31788765 +Ag 8.67487077 3.33772455 10.33816139 +Ag 4.3487638 5.84383841 10.33804765 +Ag 7.2280074 5.84381438 10.33810007 +Ag 10.12966593 5.84839946 10.33052027 +Ag -0.00032993 1.67114726 12.79918218 +Ag 2.89457566 1.67116047 12.7990911 +Ag 5.78842308 1.68217664 12.74509391 +Ag 1.44710677 4.16935693 12.78485871 +Ag 4.35099931 4.17179565 12.74515325 +Ag 7.22572494 4.17179368 12.74523078 +Ag 2.90115649 6.68785651 12.7848934 +Ag 5.78839977 6.68344645 12.79910418 +Ag 8.67563222 6.68785429 12.7848953 +Ag 0.00022412 0.00011364 15.24729021 +Ag 2.89400293 8.465e-05 15.24728835 +Ag 5.78840718 0.00461156 15.15592608 +Ag 1.44710818 2.50611325 15.24731191 +Ag 4.29505585 2.47965406 15.21538893 +Ag 7.28170487 2.47978105 15.21544425 +Ag 2.8980903 5.01053277 15.15590148 +Ag 5.78826162 5.06629459 15.21543426 +Ag 8.67852041 5.01057968 15.1558824 +C 5.78833166 3.34194105 16.44656899 +H 5.78836236 3.34192005 17.53775807 +""", +) + + +entry( + index = 37, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50552,0.0701647,-8.89535e-05,6.12196e-08,-1.71272e-11,-71283.6,41.9382], Tmin=(298.15,'K'), Tmax=(844.06,'K')), NASAPolynomial(coeffs=[4.71738,0.0311974,-1.97055e-05,6.52663e-09,-9.28186e-13,-72671.8,3.66127], Tmin=(844.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.902,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.87562157494207 [kcal/mol] +Sf298: 78.36060699711652 [cal/(mol-K)] +O 13.87467225 10.74270343 10.74270343 +O 13.14864858 12.83350282 12.83350282 +O 9.94598982 10.68175693 10.68175693 +C 11.58148714 10.99086838 10.99086838 +C 12.93157234 11.64591834 11.64591834 +C 10.62329153 11.44597537 11.44597537 +H 11.17504652 11.36767317 11.36767317 +H 11.63755725 9.90538165 9.90538165 +H 10.58408793 12.54180213 12.54180213 +H 14.70007085 11.23760535 11.23760535 +""", +) + + +entry( + index = 38, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.740478,0.0289055,-2.15864e-05,9.51757e-09,-1.91715e-12,492933,10.4352], Tmin=(298.15,'K'), Tmax=(962.72,'K')), NASAPolynomial(coeffs=[0.479516,0.0238367,-1.36889e-05,4.04884e-09,-4.97056e-13,492698,4.59572], Tmin=(962.72,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4097.67,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 981.3290696764053 [kcal/mol] +Sf298: 27.72576195492174 [cal/(mol-K)] +43 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.09776169 1.73034313 12.83671282 +Ag 2.78825395 1.73480647 12.83983226 +Ag 5.67993664 1.73210446 12.8388069 +Ag 1.34982871 4.23628611 12.8376081 +Ag 4.25321566 4.24447663 12.92868684 +Ag 7.12088289 4.24702162 12.84138348 +Ag 2.79627003 6.74314293 12.85342299 +Ag 5.68930045 6.72917087 12.93208069 +Ag 8.57801384 6.75280326 12.83839047 +Ag -0.13382951 0.0837164 15.37266268 +Ag 2.76939475 0.09173232 15.38342449 +Ag 5.66079065 0.08071774 15.38520479 +Ag 1.31344004 2.5888384 15.38036592 +Ag 4.20370869 2.57710236 15.38229072 +Ag 7.10956847 2.57514224 15.28503901 +Ag 2.75969566 5.09719581 15.37049311 +Ag 5.6863071 5.07400685 15.63280373 +Ag 8.56611527 5.09877704 15.28413131 +C 4.75455185 5.51230295 18.63340569 +C 5.918859 4.90635964 17.87090999 +H 3.80823982 5.006145 18.42266819 +H 4.62055484 6.57520721 18.41439664 +H 4.9320619 5.42657626 19.71621458 +H 6.03599335 3.8369658 18.04568037 +H 6.86587802 5.41188724 18.06119293 + + The two lowest frequencies, 0.0 and 68.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 39, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.334197,0.0217537,-2.03746e-05,1.17881e-08,-3.09358e-12,506193,5.64986], Tmin=(298.15,'K'), Tmax=(799.528,'K')), NASAPolynomial(coeffs=[1.41885,0.0163274,-1.01943e-05,3.29975e-09,-4.3946e-13,506020,0.659664], Tmin=(799.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4208.67,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1007.7135100720963 [kcal/mol] +Sf298: 26.290020515388726 [cal/(mol-K)] +41 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01945059 1.68438478 12.84957559 +Ag 2.89214133 1.66986126 12.79972339 +Ag 5.80318455 1.68059729 12.83677629 +Ag 1.45164118 4.17085442 12.80802207 +Ag 4.35707222 4.18544856 12.83691968 +Ag 7.22546249 4.17163895 12.82828709 +Ag 2.89441311 6.68397364 12.81869952 +Ag 5.79029736 6.66033034 12.84957112 +Ag 8.67912343 6.69106591 12.80807126 +Ag 0.00185912 0.00104684 15.27208351 +Ag 2.90101242 0.00886764 15.27268004 +Ag 5.80236759 0.00917219 15.2743007 +Ag 1.45818611 2.50792895 15.27263817 +Ag 4.32802679 2.49876011 15.25946729 +Ag 7.23968869 2.53196637 15.5499188 +Ag 2.90916402 5.02033781 15.27437571 +Ag 5.81263008 5.00375852 15.55024798 +Ag 8.71168336 5.02967989 15.17328007 +C 5.9815308 3.45333938 18.34288131 +C 6.81310006 3.93298149 17.39676464 +H 6.19694144 3.57800617 19.40477654 +H 5.06110385 2.92197437 18.11765401 +H 7.69940819 4.44479766 17.77285455 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 40, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 41, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.35342,0.0198486,-2.11358e-05,1.20591e-08,-2.87336e-12,491468,2.85347], Tmin=(298.15,'K'), Tmax=(912.26,'K')), NASAPolynomial(coeffs=[3.01862,0.0125472,-9.13029e-06,3.28563e-09,-4.69026e-13,491165,-5.0272], Tmin=(912.26,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4086.8,'kJ/mol'), Cp0=(8.35398,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 978.8760091192414 [kcal/mol] +Sf298: 31.082227176153957 [cal/(mol-K)] +40 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01238578 1.67201368 12.82530096 +Ag 2.88766406 1.66725649 12.80238442 +Ag 5.78956044 1.67460138 12.82120312 +Ag 1.44136384 4.17788772 12.82265525 +Ag 4.34497321 4.17674342 12.82120929 +Ag 7.23742204 4.17862549 12.82783743 +Ag 2.88878024 6.68080145 12.81507077 +Ag 5.7829934 6.67273134 12.82530557 +Ag 8.68005651 6.67877645 12.82262712 +Ag -0.00594045 -0.00317709 15.27408555 +Ag 2.88355303 0.00380869 15.26583523 +Ag 5.78846921 0.00295241 15.27156526 +Ag 1.44489248 2.49562223 15.26580533 +Ag 4.30399674 2.48513017 15.25683634 +Ag 7.21656149 2.48231247 15.28563141 +Ag 2.8966193 5.01180241 15.27155893 +Ag 5.75779611 5.00894356 15.28566376 +Ag 8.72104421 5.03527785 15.27390811 +O 8.30160126 4.79346437 18.6616127 +N 6.78682404 3.91932813 17.29414335 +N 7.91583243 4.57084086 17.50542526 +H 6.35138907 3.66805329 18.19925847 + + The two lowest frequencies, 0.0 and 51.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 42, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348565 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 43, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.957355,0.0267666,-4.26877e-05,3.74922e-08,-1.3219e-11,513402,-5.32241], Tmin=(298.15,'K'), Tmax=(683.104,'K')), NASAPolynomial(coeffs=[3.76632,0.0103184,-6.56999e-06,2.24367e-09,-3.18925e-13,513018,-17.8035], Tmin=(683.104,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4269.92,'kJ/mol'), Cp0=(0.0018613,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1022.5503890796833 [kcal/mol] +Sf298: 12.951457935874297 [cal/(mol-K)] +40 +Ag -0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13310667 1.75434778 12.85539251 +Ag 3.03638979 1.75303975 12.84227681 +Ag 5.92909883 1.75117999 12.8424519 +Ag 1.58709017 4.25648751 12.84553958 +Ag 4.48097755 4.2588918 12.84305759 +Ag 7.37478827 4.25776393 12.84972577 +Ag 3.03322255 6.76381425 12.85421023 +Ag 5.92729092 6.75704576 12.85552412 +Ag 8.82137271 6.76555167 12.84556187 +Ag 0.15027777 0.08674275 15.37968731 +Ag 3.04744855 0.08980231 15.37987076 +Ag 5.93164031 0.06747849 15.37550376 +Ag 1.60147907 2.59391571 15.38017698 +Ag 4.4740333 2.58285384 15.37524631 +Ag 7.42379088 2.53192901 15.38878343 +Ag 3.02505474 5.10276405 15.37604384 +Ag 5.90464188 5.16267885 15.38839272 +Ag 8.83904516 5.10300698 15.37317352 +N 6.02807187 3.48023265 18.13005536 +C 6.14576256 3.54856578 16.8195907 +H 6.39257057 2.69941992 18.66925629 +H 5.53541559 4.18691175 18.66967049 +""", +) + + +entry( + index = 44, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 45, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.265846,0.0375749,-4.86656e-05,3.47024e-08,-1.01319e-11,481539,8.26069], Tmin=(298.15,'K'), Tmax=(798.655,'K')), NASAPolynomial(coeffs=[3.60359,0.0181952,-1.22676e-05,4.31975e-09,-6.2136e-13,480920,-9.53716], Tmin=(798.655,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4003.6,'kJ/mol'), Cp0=(8.31457,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 959.3478985607852 [kcal/mol] +Sf298: 31.931925387231853 [cal/(mol-K)] +42 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.06961956 1.63292554 12.82235529 +Ag 2.97751426 1.65262036 12.92888941 +Ag 5.83903733 1.63677666 12.85672478 +Ag 1.49985865 4.14023341 12.82836771 +Ag 4.40321035 4.14684443 12.83299217 +Ag 7.28780696 4.14655734 12.86136125 +Ag 2.95598842 6.66224699 12.83477338 +Ag 5.84952354 6.62859712 12.9320237 +Ag 8.73880045 6.64806282 12.83959122 +Ag 0.09495899 -0.08723821 15.3860245 +Ag 3.00239849 -0.08466514 15.37307354 +Ag 5.87987486 -0.08800588 15.36562458 +Ag 1.54277023 2.41421651 15.38119694 +Ag 4.43537929 2.45825233 15.52027422 +Ag 7.36398263 2.40387099 15.2657968 +Ag 2.94737628 4.95328857 15.24719098 +Ag 5.85579303 4.92350941 15.51468187 +Ag 8.78295876 4.93601615 15.36141848 +O 6.56733568 2.9703507 17.82058792 +C 4.51667301 4.05468459 18.34668449 +C 5.39780408 3.62383818 17.42183292 +H 3.60460364 4.56174396 18.06564932 +H 4.69225185 3.90920134 19.4146158 +H 6.59548283 2.8755516 18.79159722 + + The two lowest frequencies, 0.0 and 63.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 46, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08252,0.031331,-4.2622e-05,3.5598e-08,-1.21591e-11,-24110.4,27.1568], Tmin=(298.15,'K'), Tmax=(718.432,'K')), NASAPolynomial(coeffs=[2.14849,0.0133416,-5.06192e-06,7.43987e-10,-3.04346e-14,-24574.7,12.6375], Tmin=(718.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.606,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.40800779191969 [kcal/mol] +Sf298: 57.08003898933742 [cal/(mol-K)] +O 11.97557354 10.40028669 10.40028669 +C 10.61675718 10.80560593 10.80560593 +H 10.38755903 10.9282802 10.9282802 +H 9.99244654 10.0086221 10.0086221 +H 10.37791486 11.73519676 11.73519676 +H 12.55642176 11.09069309 11.09069309 +""", +) + + +entry( + index = 47, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.303066,0.0277267,-3.31047e-05,2.2378e-08,-6.25915e-12,476027,8.64467], Tmin=(298.15,'K'), Tmax=(828.855,'K')), NASAPolynomial(coeffs=[2.45239,0.0144292,-9.04052e-06,3.02298e-09,-4.21398e-13,475570,-4.13165], Tmin=(828.855,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3957.5,'kJ/mol'), Cp0=(8.3147,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 947.7320778832166 [kcal/mol] +Sf298: 27.613751871297538 [cal/(mol-K)] +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.13356439 1.74213584 12.8380738 +Ag 2.75173851 1.74364993 12.84159934 +Ag 5.6467331 1.7440584 12.84166852 +Ag 1.31636581 4.24579576 12.83676005 +Ag 4.21074122 4.25686537 12.86971821 +Ag 7.08568643 4.25661912 12.84102507 +Ag 2.757715 6.75500482 12.87027376 +Ag 5.65384376 6.74485555 12.90994785 +Ag 8.54041825 6.76316209 12.83935962 +Ag -0.15595881 0.07578514 15.37984995 +Ag 2.74402698 0.08152834 15.38212754 +Ag 5.63248911 0.07491342 15.38988439 +Ag 1.29319533 2.58320707 15.38630179 +Ag 4.18530857 2.57090374 15.33734783 +Ag 7.08820425 2.56516141 15.28970693 +Ag 2.73613403 5.08843948 15.38254755 +Ag 5.64618344 5.07618214 15.56111368 +Ag 8.54210971 5.09347227 15.27677325 +O 6.84020243 4.20846876 18.34222716 +C 5.74900733 4.94021312 17.87254051 +H 5.74274259 5.98453928 18.1822713 +H 4.83613465 4.41120238 18.1237075 +H 7.64005632 4.75408858 18.293911 + + The two lowest frequencies, 0.0 and 80.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 48, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846096,0.0257739,-3.53247e-05,2.9897e-08,-1.0382e-11,8547.68,25.8004], Tmin=(298.15,'K'), Tmax=(706.097,'K')), NASAPolynomial(coeffs=[1.72866,0.0111877,-4.33782e-06,6.39909e-10,-2.309e-14,8184.08,14.2747], Tmin=(706.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946327 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 49, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.69207,0.0162901,-2.86672e-05,3.08976e-08,-1.29213e-11,480916,0.522113], Tmin=(298.15,'K'), Tmax=(670.791,'K')), NASAPolynomial(coeffs=[3.18652,0.00567736,-1.1314e-06,-2.49419e-10,9.60135e-14,480754,-5.80574], Tmin=(670.791,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3999.37,'kJ/mol'), Cp0=(8.66871,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 957.7247833422124 [kcal/mol] +Sf298: 27.80229454608503 [cal/(mol-K)] +40 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00232415 1.67178898 12.81251969 +Ag 2.89167877 1.67209497 12.81254608 +Ag 5.78807832 1.66828181 12.81451625 +Ag 1.44674941 4.17427582 12.81272429 +Ag 4.34463163 4.17967642 12.82230947 +Ag 7.23138156 4.17874855 12.82221879 +Ag 2.8922688 6.68465961 12.81452621 +Ag 5.78883043 6.67916914 12.82213386 +Ag 8.68442185 6.6844754 12.81472362 +Ag -0.00486487 0.00726929 15.26696057 +Ag 2.8994595 0.00720799 15.26756668 +Ag 5.7882621 -0.00072276 15.27836591 +Ag 1.44678859 2.50575875 15.27950413 +Ag 4.3362798 2.4973564 15.26672351 +Ag 7.23939191 2.49682665 15.26736017 +Ag 2.88408734 5.01311727 15.26765824 +Ag 5.78806903 5.01207154 15.27933702 +Ag 8.6917095 5.01232603 15.26719215 +N 5.78519745 5.00466585 17.8014615 +H 6.7328491 4.95841724 18.16660783 +H 5.27210144 4.20234562 18.15826063 +H 5.34765661 5.84555232 18.16917929 + + The two lowest frequencies, 0.0 and 30.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 50, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01763,0.038206,-6.26638e-05,5.30316e-08,-1.74875e-11,1858.34,27.6968], Tmin=(298.15,'K'), Tmax=(747.58,'K')), NASAPolynomial(coeffs=[4.3922,0.0092613,-4.58938e-06,1.24493e-09,-1.70097e-13,1049.45,3.17111], Tmin=(747.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033157 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 51, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.673081,0.0235601,-3.01119e-05,2.22359e-08,-6.90563e-12,-55995,-2.83062], Tmin=(298.15,'K'), Tmax=(739.386,'K')), NASAPolynomial(coeffs=[2.60311,0.0131189,-8.92943e-06,3.13668e-09,-4.478e-13,-56280.4,-11.5591], Tmin=(739.386,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-464.668,'kJ/mol'), Cp0=(0.577461,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.24335291514095 [kcal/mol] +Sf298: 13.652946791063195 [cal/(mol-K)] +40 +Ag -0.10058975 0.00024708 8.04028128 +Ag 2.77532244 -0.00243222 8.05351461 +Ag 5.68028636 0.00179657 8.05106865 +Ag 1.33361762 2.49846599 8.04710533 +Ag 4.24071331 2.50635134 8.05237189 +Ag 7.12218968 2.50509906 8.05233848 +Ag 2.78666236 5.01809245 8.04865969 +Ag 5.6818924 5.01586723 7.98175673 +Ag 8.57781428 5.01517293 8.03146865 +Ag 1.31988836 0.83907263 10.41299821 +Ag 4.24851145 0.83672239 10.41225127 +Ag 7.12721569 0.83097395 10.4445022 +Ag 2.77879346 3.33812508 10.41372531 +Ag 5.67929929 3.33749657 10.40710196 +Ag 8.57980757 3.32936124 10.4173249 +Ag 4.23420169 5.8426884 10.40327243 +Ag 7.11911899 5.82981069 10.37480205 +Ag 10.0277267 5.84279773 10.41378893 +Ag -0.09654615 1.66998732 12.87450051 +Ag 2.77111933 1.68053965 12.83657727 +Ag 5.64726902 1.67194271 12.86164421 +Ag 1.34583005 4.1745525 12.86468025 +Ag 4.21387711 4.18052454 12.83123582 +Ag 7.1126834 4.18753348 12.83653508 +Ag 2.77416826 6.67752919 12.86609729 +Ag 5.66398942 6.68724942 12.81937766 +Ag 8.57233798 6.68971213 12.84445496 +Ag -0.15026446 0.00993245 15.26378022 +Ag 2.7312755 0.0334326 15.21132381 +Ag 5.64892751 0.01363563 15.25810863 +Ag 1.31040919 2.47866623 15.29919769 +Ag 4.18925423 2.48779186 15.26203389 +Ag 7.08134587 2.45798664 15.21569549 +Ag 2.75028195 5.00789829 15.2860429 +Ag 5.59000061 5.00988427 15.16516726 +Ag 8.59913168 5.00033469 15.16845291 +N 7.65875704 5.02720884 17.24501571 +C 6.37650473 5.04745984 17.16152055 +H 5.77357957 5.05523205 18.07914976 +H 8.08169609 5.01942387 18.17686787 +""", +) + + +entry( + index = 52, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.576721,0.031689,-3.6846e-05,2.49796e-08,-7.05092e-12,495143,9.74692], Tmin=(298.15,'K'), Tmax=(825.541,'K')), NASAPolynomial(coeffs=[2.5071,0.0167469,-9.69625e-06,3.05467e-09,-4.11343e-13,494634,-4.53952], Tmin=(825.541,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4116.3,'kJ/mol'), Cp0=(8.31478,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 985.8514101568289 [kcal/mol] +Sf298: 28.764856707249564 [cal/(mol-K)] +42 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13983959 1.7511059 12.84559851 +Ag 3.02710226 1.74497614 12.83959698 +Ag 5.93082748 1.74915959 12.84351866 +Ag 1.57701954 4.25207087 12.8387596 +Ag 4.48729002 4.25988722 12.84252758 +Ag 7.3673927 4.25671675 12.86197174 +Ag 3.03457065 6.76669546 12.84149901 +Ag 5.92242387 6.7545096 12.87607463 +Ag 8.81859419 6.76102237 12.85834885 +Ag 0.1485286 0.09055462 15.37819226 +Ag 3.0468237 0.08605313 15.37908563 +Ag 5.9440312 0.08590247 15.39399529 +Ag 1.60179757 2.5908311 15.38801805 +Ag 4.48814821 2.57899114 15.29937744 +Ag 7.39018521 2.58457681 15.3731056 +Ag 3.03404591 5.10019636 15.28329097 +Ag 5.94438496 5.09273275 15.52714902 +Ag 8.83779523 5.09723856 15.37933571 +N 4.79185288 4.89503499 18.57194878 +C 6.03337796 5.06889238 18.00384564 +H 6.46645282 6.0500609 18.14234958 +H 6.71040712 4.23339617 18.12147203 +H 4.12718903 5.65265579 18.4851713 +H 4.35914817 3.98580827 18.47680718 + + The two lowest frequencies, 0.0 and 61.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 53, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.31283,0.012444,-2.39063e-05,2.13367e-08,-7.29267e-12,526981,-2.78606], Tmin=(298.15,'K'), Tmax=(716.951,'K')), NASAPolynomial(coeffs=[2.20374,0.00189428,-1.83426e-06,8.12716e-10,-1.36002e-13,526710,-11.2794], Tmin=(716.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4382.1,'kJ/mol'), Cp0=(1.27058e-16,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1048.1604165325994 [kcal/mol] +Sf298: 3.6104004457932626 [cal/(mol-K)] +37 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00987946 1.67667129 12.82376293 +Ag 2.90407519 1.67666985 12.82378222 +Ag 5.78837963 1.67578785 12.82960032 +Ag 1.44709827 4.17460898 12.81434056 +Ag 4.34546778 4.17499156 12.82960294 +Ag 7.23130615 4.17499251 12.82959978 +Ag 2.89662021 6.68524322 12.81434583 +Ag 5.78838284 6.67243448 12.82377779 +Ag 8.68014496 6.6852445 12.8143279 +Ag 0.00497925 0.00289234 15.26725039 +Ag 2.88924424 0.00288831 15.26724818 +Ag 5.78839633 -0.01265032 15.26941578 +Ag 1.44711458 2.50071455 15.26724524 +Ag 4.28233211 2.47240313 15.3854403 +Ag 7.29447881 2.47240527 15.38545275 +Ag 2.88325007 5.01921582 15.26941283 +Ag 5.788395 5.08102955 15.38542846 +Ag 8.69352492 5.0192197 15.26941879 +N 5.78840427 3.34196609 16.58132516 +""", +) + + +entry( + index = 54, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.135949,0.0137577,-2.50897e-05,2.12872e-08,-6.92432e-12,541030,-0.902712], Tmin=(298.15,'K'), Tmax=(751.308,'K')), NASAPolynomial(coeffs=[2.0198,0.00228073,-2.17648e-06,9.56009e-10,-1.5928e-13,540706,-10.6866], Tmin=(751.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4498.61,'kJ/mol'), Cp0=(7.13333e-20,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1075.9082025668677 [kcal/mol] +Sf298: 2.9463423922165743 [cal/(mol-K)] +37 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00139183 1.67603599 12.81934125 +Ag 2.89407409 1.67090435 12.80733691 +Ag 5.79645932 1.68193227 12.82078356 +Ag 1.45421603 4.17922053 12.8132272 +Ag 4.35482832 4.17892443 12.82074888 +Ag 7.23532185 4.17734095 12.82710085 +Ag 2.89936959 6.68681701 12.81593935 +Ag 5.79212106 6.68014221 12.81926446 +Ag 8.68772901 6.68904258 12.81323313 +Ag 0.01884624 0.01081206 15.2717208 +Ag 2.90640425 0.0127989 15.26991494 +Ag 5.80594916 0.00315389 15.27382745 +Ag 1.46428694 2.5105022 15.26996304 +Ag 4.31216892 2.48958979 15.27949782 +Ag 7.32182938 2.48728042 15.37840933 +Ag 2.9055864 5.02643172 15.27381712 +Ag 5.81487078 5.09726036 15.37829193 +Ag 8.70865639 5.02794287 15.26916583 +C 5.77993345 3.3371056 16.50368493 +""", +) + + +entry( + index = 55, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 56, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.0292,0.020063,-1.99551e-05,1.03867e-08,-2.23605e-12,-69125,2.83586], Tmin=(298.15,'K'), Tmax=(1000.1,'K')), NASAPolynomial(coeffs=[2.81214,0.0129319,-9.25926e-06,3.25674e-09,-4.53729e-13,-69481.6,-5.76596], Tmin=(1000.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-574.53,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -135.29702062117266 [kcal/mol] +Sf298: 27.580973001537927 [cal/(mol-K)] +40 +Ag 0.00143767 -0.01521657 7.97576469 +Ag 2.8862048 -0.02333445 7.9343876 +Ag 5.75671029 -0.01813313 7.96573491 +Ag 1.4493961 2.50749699 7.98716204 +Ag 4.32001884 2.50813655 7.985205 +Ag 7.22284987 2.51571452 7.97422318 +Ag 2.8852647 4.99407448 7.98491195 +Ag 5.78793189 5.01264655 7.91955203 +Ag 8.65731498 5.01818848 7.93490336 +Ag 1.44021723 0.83070393 10.33110102 +Ag 4.32100369 0.82137334 10.3316711 +Ag 7.22183855 0.82848611 10.32183812 +Ag 2.87801283 3.33346746 10.36586972 +Ag 5.77490888 3.34596329 10.32375654 +Ag 8.6736424 3.33931617 10.32967959 +Ag 4.33652909 5.83590264 10.324946 +Ag 7.22185082 5.84177954 10.31164483 +Ag 10.10707815 5.83951276 10.33163442 +Ag -0.00943492 1.66834653 12.78274337 +Ag 2.87639431 1.66310328 12.80406757 +Ag 5.76355034 1.6671623 12.77590607 +Ag 1.4298906 4.16908505 12.80080589 +Ag 4.31809721 4.16683375 12.77441314 +Ag 7.21795645 4.18033536 12.72925704 +Ag 2.87572618 6.66805032 12.77689421 +Ag 5.7806849 6.67183012 12.73183303 +Ag 8.65412649 6.6716742 12.75329511 +Ag -0.03535529 -0.01119694 15.14097539 +Ag 2.86452963 0.03091958 15.22035794 +Ag 5.74861046 -0.01226942 15.15107257 +Ag 1.41187368 2.49642986 15.23979291 +Ag 4.30460115 2.49587316 15.23803526 +Ag 7.20009995 2.49790018 15.14091054 +Ag 2.85797578 5.0011527 15.23740415 +Ag 5.70024534 4.97265091 15.13864201 +Ag 8.68614875 4.99070985 15.20547629 +O 6.15350198 5.15962869 18.51804062 +C 7.06143185 5.7372084 17.9126384 +C 7.1550912 5.80405664 16.46802525 +H 7.87420502 6.24964157 18.46829148 + + The two lowest frequencies, 0.0 and 53.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 57, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 58, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89896,0.0473283,-3.80246e-05,1.95473e-08,-4.67486e-12,-10655,37.0402], Tmin=(298.15,'K'), Tmax=(899.138,'K')), NASAPolynomial(coeffs=[-0.18963,0.0352754,-1.79171e-05,4.63861e-09,-5.29589e-13,-11142.2,24.2573], Tmin=(899.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.9359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.308662461918424 [kcal/mol] +Sf298: 65.78298739922161 [cal/(mol-K)] +C 11.8865754 11.91846631 11.91846631 +C 13.23887293 11.25455824 11.25455824 +C 10.74033938 10.90742673 10.90742673 +H 11.67706211 12.65609224 12.65609224 +H 11.93875566 12.47664992 12.47664992 +H 13.48451869 10.53217436 10.53217436 +H 13.22468399 10.7171393 10.7171393 +H 14.046015 11.98866593 11.98866593 +H 10.63534008 10.36661205 10.36661205 +H 9.78564264 11.39428633 11.39428633 +H 10.92005056 10.16825746 10.16825746 +""", +) + + +entry( + index = 59, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0423954,0.0355602,-2.4365e-05,9.25226e-09,-1.57373e-12,503996,7.88578], Tmin=(298.15,'K'), Tmax=(970.231,'K')), NASAPolynomial(coeffs=[0.732454,0.0327152,-1.99664e-05,6.22979e-09,-7.94907e-13,503862,4.57753], Tmin=(970.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4190.43,'kJ/mol'), Cp0=(8.32114,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1004.315170460905 [kcal/mol] +Sf298: 35.215114953162626 [cal/(mol-K)] +45 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.03137568 1.67375328 12.88214849 +Ag 2.87802445 1.66140147 12.78483148 +Ag 5.80488718 1.67345775 12.81863429 +Ag 1.45176076 4.16706226 12.80611674 +Ag 4.35223969 4.19003893 12.81872947 +Ag 7.21455815 4.16500935 12.84176239 +Ag 2.89698219 6.68514582 12.82226034 +Ag 5.77551333 6.65542589 12.88135273 +Ag 8.67600961 6.69278541 12.80663798 +Ag 0.00965048 0.00483602 15.37868302 +Ag 2.902193 0.00496463 15.27240243 +Ag 5.80795507 0.00974763 15.26925958 +Ag 1.45582222 2.51022804 15.27233351 +Ag 4.33573331 2.50270938 15.15121928 +Ag 7.24297305 2.5127768 15.63726148 +Ag 2.91293392 5.02423639 15.26889262 +Ag 5.79849206 5.01619645 15.63652899 +Ag 8.70469478 5.02499642 15.1563713 +C 7.59423342 4.37999991 18.270191 +C 5.44828101 3.15697533 18.26991784 +C 6.52190314 3.76615976 17.40160978 +H 7.14993748 5.13018817 18.94250105 +H 8.41040528 4.86116951 17.72927932 +H 8.03415473 3.60839694 18.92061747 +H 5.89134296 2.40987626 18.94611956 +H 4.63370274 2.67435669 17.72827295 +H 5.0081313 3.93255562 18.915603 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 60, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47949,0.0630454,-7.13743e-05,4.66455e-08,-1.26685e-11,267.553,38.7566], Tmin=(298.15,'K'), Tmax=(862.69,'K')), NASAPolynomial(coeffs=[3.12409,0.0324252,-1.81305e-05,5.49764e-09,-7.43603e-13,-871.754,7.87381], Tmin=(862.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.823164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.953803516682986 [kcal/mol] +Sf298: 69.4299249971454 [cal/(mol-K)] +N 11.20769735 11.1556452 11.1556452 +C 10.71484538 10.64240185 10.64240185 +C 11.736973 11.02349927 11.02349927 +C 13.01983325 11.28310607 11.28310607 +H 10.26924825 9.66788433 9.66788433 +H 11.16810375 10.58418401 10.58418401 +H 9.90130298 11.37375085 11.37375085 +H 11.88954557 11.1921793 11.1921793 +H 10.44768845 10.52777349 10.52777349 +H 13.74374994 11.55534446 11.55534446 +H 13.36093864 11.24796117 11.24796117 +""", +) + + +entry( + index = 61, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.110759,0.0187649,-2.25087e-05,1.65484e-08,-5.08069e-12,495866,6.15377], Tmin=(298.15,'K'), Tmax=(776.784,'K')), NASAPolynomial(coeffs=[1.913,0.00948592,-4.5935e-06,1.17534e-09,-1.33839e-13,495586,-2.08607], Tmin=(776.784,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4122.58,'kJ/mol'), Cp0=(8.31451,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 986.7754769846598 [kcal/mol] +Sf298: 22.879212808946917 [cal/(mol-K)] +40 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00997547 1.52012962 12.8520801 +Ag 2.88370471 1.51893107 12.84223995 +Ag 5.77805243 1.5175649 12.84463036 +Ag 1.42826277 4.02932527 12.89688244 +Ag 4.33156187 4.01972174 12.84535383 +Ag 7.23144669 4.02753633 12.86580929 +Ag 2.88097452 6.52650489 12.85168872 +Ag 5.77877452 6.52719646 12.85094342 +Ag 8.6715186 6.52236003 12.87453913 +Ag -0.02080815 -0.17010077 15.38669556 +Ag 2.86441086 -0.16091775 15.36121148 +Ag 5.77489171 -0.16243626 15.36999198 +Ag 1.43319632 2.32431315 15.37724066 +Ag 4.32021682 2.33216855 15.38527766 +Ag 7.20898115 2.32873422 15.36834779 +Ag 2.88685102 4.84288088 15.37307819 +Ag 5.75630218 4.84324844 15.36882186 +Ag 8.66257899 4.84307851 15.51038133 +C 8.61384758 4.81746368 17.73948704 +H 9.51065139 5.32900011 18.08119816 +H 8.60280795 3.77627041 18.05387683 +H 7.7120398 5.33733799 18.05632371 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 62, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 63, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 64, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 65, + label = "1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.90534,0.0185831,-1.88674e-05,1.63303e-08,-7.07884e-12,493429,-7.99821], Tmin=(298.15,'K'), Tmax=(633.414,'K')), NASAPolynomial(coeffs=[2.07914,0.0160516,-9.47686e-06,2.87274e-09,-3.56717e-13,493435,-8.53026], Tmin=(633.414,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4104.1,'kJ/mol'), Cp0=(0.0024246,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 983.0392495432533 [kcal/mol] +Sf298: 15.275251228126388 [cal/(mol-K)] +41 +Ag -0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01097873 1.67486782 12.81352222 +Ag 2.9032442 1.67425181 12.81210727 +Ag 5.79747305 1.67081875 12.81806052 +Ag 1.4577687 4.17746342 12.81160746 +Ag 4.36137838 4.18528788 12.83311339 +Ag 7.23746544 4.18319643 12.83222296 +Ag 2.90145149 6.68617279 12.81748101 +Ag 5.7967009 6.67705518 12.83021845 +Ag 8.69229328 6.68544169 12.81653185 +Ag 0.00950537 0.00547487 15.26676048 +Ag 2.91495575 0.01027925 15.26532267 +Ag 5.80077944 -0.00058166 15.28114981 +Ag 1.4623869 2.50640017 15.2765687 +Ag 4.35399403 2.50523767 15.27024646 +Ag 7.25145819 2.49963692 15.26861187 +Ag 2.90402953 5.01309136 15.26877836 +Ag 5.81129694 5.01563518 15.39175607 +Ag 8.71146308 5.01278519 15.26593107 +N 6.02136511 5.14900919 17.92097449 +C 5.19193934 4.90856817 18.85701564 +H 5.43147262 5.00381243 19.91841046 +H 4.18319359 4.58837831 18.59643191 +H 6.93975346 5.44370622 18.26291784 +""", +) + + +entry( + index = 66, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 67, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.02832,0.0242818,-3.25155e-05,2.6342e-08,-8.89417e-12,479944,3.91185], Tmin=(298.15,'K'), Tmax=(699.931,'K')), NASAPolynomial(coeffs=[3.08877,0.0125069,-7.28146e-06,2.30761e-09,-3.09771e-13,479656,-5.29355], Tmin=(699.931,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3991.02,'kJ/mol'), Cp0=(8.32183,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 956.0244236915689 [kcal/mol] +Sf298: 31.352825462711795 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00109174 1.67323063 12.81193591 +Ag 2.89194972 1.67258857 12.80995228 +Ag 5.78862847 1.6685393 12.81646856 +Ag 1.44561314 4.17682197 12.81212281 +Ag 4.34321005 4.17851278 12.82024003 +Ag 7.2309575 4.17995504 12.82443004 +Ag 2.89279586 6.68477872 12.81462495 +Ag 5.78820312 6.68148876 12.82094306 +Ag 8.68422844 6.6854346 12.81723461 +Ag -0.00832411 0.01446511 15.26583714 +Ag 2.89707625 0.01041329 15.2682308 +Ag 5.78902539 0.00142352 15.28015132 +Ag 1.44742628 2.50925321 15.27467012 +Ag 4.33486832 2.5003153 15.26622525 +Ag 7.2376608 2.50208961 15.27063963 +Ag 2.88033992 5.01595228 15.26550739 +Ag 5.78625184 5.01773046 15.27637196 +Ag 8.68795492 5.01599725 15.27040848 +O 6.76167807 4.66335659 18.53169176 +N 5.55947375 5.08489627 17.83991877 +H 5.33014435 6.03100553 18.15204305 +H 4.79854728 4.46092574 18.11697348 +H 6.57683307 4.71891022 19.48428669 + + The two lowest frequencies, 49.9 and 65.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 68, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7974,0.0554788,-5.73352e-05,3.74311e-08,-1.06944e-11,1880.69,37.4128], Tmin=(298.15,'K'), Tmax=(808.099,'K')), NASAPolynomial(coeffs=[1.53783,0.0340243,-1.75196e-05,4.59088e-09,-5.3684e-13,1179.88,17.4206], Tmin=(808.099,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.10754861811227 [kcal/mol] +Sf298: 71.08574480743712 [cal/(mol-K)] +N 12.86375378 10.86038145 10.86038145 +C 10.55439817 11.59993252 11.59993252 +C 14.25568547 11.02329322 11.02329322 +C 12.00706626 11.68332735 11.68332735 +H 10.36372057 10.73464422 10.73464422 +H 10.24219184 12.5082063 12.5082063 +H 9.94149393 11.5350134 11.5350134 +H 14.86803915 11.13268602 11.13268602 +H 14.59342761 10.11503024 10.11503024 +H 14.43393757 11.88542327 11.88542327 +H 12.29784021 12.50652672 12.50652672 +""", +) + + +entry( + index = 69, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.32502,0.0159754,-1.93234e-05,1.79722e-08,-7.83742e-12,-57780.4,1.22399], Tmin=(298.15,'K'), Tmax=(595.506,'K')), NASAPolynomial(coeffs=[1.78961,0.0120409,-7.36339e-06,2.28845e-09,-2.89893e-13,-57821.3,-0.655456], Tmin=(595.506,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.937,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.90303134342209 [kcal/mol] +Sf298: 25.47296458937308 [cal/(mol-K)] +40 +Ag -0.00203195 -0.00031935 7.96919074 +Ag 2.89493548 0.00198171 7.97721503 +Ag 5.78968346 -0.00259866 7.97160064 +Ag 1.44853613 2.50721505 7.97777061 +Ag 4.34310531 2.50856179 7.97032735 +Ag 7.2319593 2.50955315 7.9520928 +Ag 2.89186949 5.01657015 7.97152472 +Ag 5.78840527 5.00976126 7.95192174 +Ag 8.68495948 5.0152969 7.96663556 +Ag 1.44383452 0.83437372 10.35783326 +Ag 4.34020288 0.82477236 10.33659195 +Ag 7.24158436 0.83063117 10.33759888 +Ag 2.88368796 3.34781037 10.33669364 +Ag 5.79700106 3.3480044 10.31109857 +Ag 8.68755976 3.34530844 10.3384006 +Ag 4.33925943 5.85759752 10.33771083 +Ag 7.24029738 5.85250688 10.33835718 +Ag 10.12924524 5.84908809 10.37244853 +Ag 0.00204806 1.65636847 12.79536091 +Ag 2.8854298 1.66745329 12.77349259 +Ag 5.79115339 1.66976135 12.76912166 +Ag 1.45781145 4.16638698 12.7965872 +Ag 4.34040887 4.18268257 12.76965807 +Ag 7.22859765 4.17506858 12.77051102 +Ag 2.90416514 6.69084907 12.80367672 +Ag 5.77551978 6.69490985 12.79587462 +Ag 8.67718676 6.70088883 12.79624959 +Ag -0.00085333 0.00097292 15.28056286 +Ag 2.90461458 0.01227852 15.21996529 +Ag 5.78405865 -0.00349764 15.20526461 +Ag 1.46138811 2.5115764 15.2197924 +Ag 4.294229 2.48138158 15.13530315 +Ag 7.2788082 2.45603563 15.13130929 +Ag 2.8876138 5.01296004 15.20592107 +Ag 5.76474038 5.07811406 15.13405181 +Ag 8.73420067 5.04531409 15.13804551 +N 6.4810908 3.7387445 16.74321304 +C 6.50272324 3.74380788 18.00892977 +H 6.04902333 4.55150226 18.59814052 +H 6.97867566 2.94158999 18.58811591 + + The two lowest frequencies, 0.0 and 84.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 70, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9148,0.0796302,-8.10205e-05,4.71963e-08,-1.16329e-11,-59963,47.1949], Tmin=(298.15,'K'), Tmax=(920.326,'K')), NASAPolynomial(coeffs=[2.60593,0.0469448,-2.77509e-05,8.61095e-09,-1.15202e-12,-61347.3,11.5357], Tmin=(920.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788105 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 71, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08671,0.0358809,-3.97014e-05,2.41059e-08,-6.06861e-12,522897,11.4387], Tmin=(298.15,'K'), Tmax=(900.496,'K')), NASAPolynomial(coeffs=[2.48875,0.0199983,-1.32446e-05,4.51865e-09,-6.30584e-13,522253,-5.43607], Tmin=(900.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4346.72,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1041.0202760234251 [kcal/mol] +Sf298: 28.571899761660422 [cal/(mol-K)] +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.000836 1.66529206 12.823564 +Ag 2.91916795 1.66886913 12.83423856 +Ag 5.79273112 1.66869923 12.83378321 +Ag 1.45895498 4.16070855 12.81954381 +Ag 4.36015099 4.1613642 12.83922938 +Ag 7.2338754 4.16561649 12.83344541 +Ag 2.90873977 6.67165699 12.81970175 +Ag 5.79810525 6.65802876 12.8331185 +Ag 8.69228186 6.67161555 12.82113072 +Ag 0.0284207 -0.03840077 15.27879874 +Ag 2.91653073 -0.02457518 15.27548678 +Ag 5.8052353 -0.02868512 15.27706768 +Ag 1.47983468 2.47679337 15.27655212 +Ag 4.32964405 2.47071091 15.53579518 +Ag 7.32173249 2.43751407 15.3687801 +Ag 2.90732163 4.98947218 15.28190601 +Ag 5.80143887 5.02755927 15.53082698 +Ag 8.70380541 4.98982621 15.27880284 +C 6.07270228 3.18963369 18.21153154 +C 5.2504606 3.77211265 19.12545174 +C 5.94832617 3.25106725 16.79585721 +H 6.9169033 2.61181727 18.59773013 +H 4.39212206 4.35901568 18.81855067 +H 5.43712054 3.66216133 20.18642965 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 72, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69711,0.0540212,-6.89526e-05,4.71275e-08,-1.30649e-11,535609,9.38165], Tmin=(298.15,'K'), Tmax=(844.372,'K')), NASAPolynomial(coeffs=[3.51412,0.0245936,-1.6669e-05,5.8424e-09,-8.39808e-13,534560,-19.5325], Tmin=(844.372,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4452.37,'kJ/mol'), Cp0=(0.0300672,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1066.4993008387555 [kcal/mol] +Sf298: 14.790064940246312 [cal/(mol-K)] +43 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.06173177 1.69233838 12.83777508 +Ag 2.85850891 1.65590642 12.85155503 +Ag 5.75293229 1.68444226 12.93973851 +Ag 1.40914172 4.18919269 12.81068949 +Ag 4.30142831 4.17507769 12.83191975 +Ag 7.17545513 4.1854037 12.83668955 +Ag 2.84004681 6.68288229 12.83323859 +Ag 5.74839051 6.70994625 12.82835448 +Ag 8.63132617 6.69292387 12.84933423 +Ag -0.13227619 0.04145699 15.27290584 +Ag 2.81371869 -0.02200188 15.64233896 +Ag 5.68064007 0.02727062 15.38592349 +Ag 1.38808948 2.47996723 15.26837991 +Ag 4.22684348 2.49899919 15.38369774 +Ag 7.1271068 2.53975437 15.64913384 +Ag 2.78269669 5.02518289 15.38854924 +Ag 5.59776406 5.046328 15.26860288 +Ag 8.66408257 4.99235217 15.26419713 +C 7.13209786 5.01266968 17.88567818 +C 7.96591164 4.01716074 17.12774148 +C 6.30105977 6.00504723 17.12266326 +H 6.46114629 4.45560537 18.57042326 +H 7.79773799 5.56861584 18.57545335 +H 8.66157597 3.48472007 17.77977937 +H 5.61488822 6.55257986 17.77315071 +""", +) + + +entry( + index = 73, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 74, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.247966,0.0360992,-4.68237e-05,3.13512e-08,-8.48265e-12,407089,9.73992], Tmin=(298.15,'K'), Tmax=(851.1,'K')), NASAPolynomial(coeffs=[3.80813,0.0170365,-1.32275e-05,5.0355e-09,-7.52809e-13,406398,-9.17451], Tmin=(851.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3384.55,'kJ/mol'), Cp0=(8.3274,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 811.3019847964036 [kcal/mol] +Sf298: 34.31020394691413 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.14255435 1.75042795 12.83812533 +Ag 2.76342249 1.74084077 12.83306902 +Ag 5.66121176 1.742568 12.90051535 +Ag 1.30546388 4.25457639 12.84676693 +Ag 4.2046852 4.24504826 12.84771216 +Ag 7.10069836 4.24997832 12.85705462 +Ag 2.75901414 6.75064764 12.84179823 +Ag 5.65609011 6.75469741 12.8414373 +Ag 8.54732746 6.75302976 12.86551236 +Ag -0.16364334 0.08806443 15.29444802 +Ag 2.74150233 0.08807158 15.37431581 +Ag 5.6314263 0.07741296 15.38870041 +Ag 1.31374281 2.57737963 15.29348216 +Ag 4.17585438 2.57523688 15.37691296 +Ag 7.0804393 2.5670841 15.37727414 +Ag 2.72767734 5.09408017 15.37648193 +Ag 5.61213466 5.10441703 15.27530836 +Ag 8.53929896 5.10281349 15.38317182 +O 6.76841959 4.18846136 19.44436794 +O 7.6525056 3.81790112 17.43781122 +O 5.65809678 4.91548697 17.62203277 +C 6.67757375 4.32073622 18.08371369 +H 5.97909332 4.6112488 19.81787432 + + The two lowest frequencies, 41.4 and 58.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 75, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00548,0.0841365,-8.12177e-05,4.6931e-08,-1.17893e-11,-32923.1,48.991], Tmin=(298.15,'K'), Tmax=(894.893,'K')), NASAPolynomial(coeffs=[1.84693,0.0535072,-2.98769e-05,8.68336e-09,-1.10422e-12,-34149.5,16.6932], Tmin=(894.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.97,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00396465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.216092274980376 [kcal/mol] +Sf298: 84.12150070480659 [cal/(mol-K)] +O 13.65829433 12.00822649 12.00822649 +C 14.26749993 10.98756337 10.98756337 +C 11.94639586 12.07657349 12.07657349 +C 15.63722749 10.6376864 10.6376864 +C 10.87898609 11.11501506 11.11501506 +C 13.33394039 11.72426216 11.72426216 +H 13.73907979 10.08610114 10.08610114 +H 14.36222681 11.60816413 11.60816413 +H 11.94071184 12.05150009 12.05150009 +H 11.72080104 13.09677278 13.09677278 +H 16.23434147 10.09922138 10.09922138 +H 15.53843774 10.01159899 10.01159899 +H 16.1796011 11.53727688 11.53727688 +H 10.87733698 11.13438124 11.13438124 +H 11.06576426 10.08837461 10.08837461 +H 9.8873282 11.40299413 11.40299413 +""", +) + + +entry( + index = 76, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.310667,0.0325413,-3.05464e-05,1.68403e-08,-4.09249e-12,480984,7.15469], Tmin=(298.15,'K'), Tmax=(860.841,'K')), NASAPolynomial(coeffs=[2.16955,0.0239038,-1.54957e-05,5.18445e-09,-7.07478e-13,480663,-1.53479], Tmin=(860.841,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3999.23,'kJ/mol'), Cp0=(8.35676,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 958.3955399330558 [kcal/mol] +Sf298: 34.589412440330634 [cal/(mol-K)] +43 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.07091206 1.65278533 12.82456396 +Ag 2.95838335 1.64733301 12.84539515 +Ag 5.8490259 1.64663202 12.83770779 +Ag 1.5105932 4.14653813 12.81811418 +Ag 4.41954608 4.15996485 12.85054277 +Ag 7.29365708 4.157646 12.85119241 +Ag 2.952075 6.66584347 12.83591958 +Ag 5.8532403 6.64380559 12.86195606 +Ag 8.74474814 6.66839515 12.83983171 +Ag 0.1136498 -0.03294016 15.29149637 +Ag 3.0168226 -0.04155553 15.37833327 +Ag 5.9072538 -0.04625884 15.38702295 +Ag 1.57090244 2.45921301 15.38917448 +Ag 4.45893363 2.44964988 15.37230301 +Ag 7.3545468 2.4373449 15.29156957 +Ag 2.99037792 4.96417634 15.27424791 +Ag 5.90958152 4.9607428 15.44208432 +Ag 8.82100848 4.97109135 15.27748336 +O 7.18433678 4.56345226 18.23602114 +C 4.96650807 5.29672461 18.61832863 +C 6.04877631 4.92781317 17.65089221 +H 4.04911869 5.59459738 18.11562227 +H 4.74772764 4.4416883 19.27507033 +H 5.30520129 6.12642999 19.25626703 +H 7.14045907 4.59591439 19.21737862 + + The two lowest frequencies, 0.0 and 44.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 77, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.133086,0.0276244,-5.15705e-05,4.77688e-08,-1.69465e-11,493502,-1.13568], Tmin=(298.15,'K'), Tmax=(699.388,'K')), NASAPolynomial(coeffs=[3.90221,0.00454658,-2.07743e-06,5.93792e-10,-8.4399e-14,492938,-19.161], Tmin=(699.388,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4103.78,'kJ/mol'), Cp0=(0.00216632,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 982.3171935914643 [kcal/mol] +Sf298: 8.815879411647524 [cal/(mol-K)] +39 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02192667 1.54492752 12.83465024 +Ag 2.8713907 1.5192888 12.8936516 +Ag 5.76623852 1.53126893 12.84717381 +Ag 1.43040583 4.03329849 12.82751501 +Ag 4.32951234 4.04550238 12.92030855 +Ag 7.20079475 4.04278256 12.83949605 +Ag 2.86629282 6.5393208 12.83197513 +Ag 5.7643754 6.54715106 12.85203853 +Ag 8.65210202 6.55468451 12.842565 +Ag -0.12594142 -0.10693741 15.2673753 +Ag 2.81949965 -0.11171518 15.39961779 +Ag 5.70534809 -0.13366955 15.37447779 +Ag 1.35335604 2.37681891 15.37744335 +Ag 4.2613412 2.36843634 15.37617731 +Ag 7.14969776 2.37332547 15.37260143 +Ag 2.79964156 4.88163031 15.37643211 +Ag 5.68842239 4.85966374 15.40896953 +Ag 8.64176494 4.8593311 15.26693237 +N 6.43640515 6.1322303 17.1329364 +H 5.74306803 6.55163006 17.74764027 +H 7.1508744 5.7207563 17.72792552 +""", +) + + +entry( + index = 78, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.289674,0.0277152,-5.01092e-05,4.57807e-08,-1.61489e-11,512492,0.0398311], Tmin=(298.15,'K'), Tmax=(701.177,'K')), NASAPolynomial(coeffs=[3.59059,0.00558017,-2.75824e-06,7.61686e-10,-9.81488e-14,511948,-17.3028], Tmin=(701.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4261.51,'kJ/mol'), Cp0=(0.368911,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1019.9875642144365 [kcal/mol] +Sf298: 9.53005118632361 [cal/(mol-K)] +39 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00952371 1.67856036 12.83425527 +Ag 2.89748684 1.67286727 12.81308702 +Ag 5.80017628 1.67608696 12.82375573 +Ag 1.44878069 4.17726483 12.81749122 +Ag 4.35163228 4.18508019 12.82376198 +Ag 7.23615129 4.17780604 12.82590721 +Ag 2.9016215 6.68815856 12.81718133 +Ag 5.79016269 6.67181409 12.83429887 +Ag 8.68327293 6.6854341 12.81746523 +Ag 0.00802178 0.0046582 15.27353519 +Ag 2.91113497 0.01858232 15.27678415 +Ag 5.79846482 0.00053213 15.2739636 +Ag 1.47167099 2.5119613 15.27674533 +Ag 4.34069692 2.50614875 15.26189304 +Ag 7.27216365 2.49109846 15.4126937 +Ag 2.89976539 5.02142731 15.27398008 +Ag 5.79357625 5.05231792 15.41269878 +Ag 8.71236715 5.03006173 15.25696912 +C 6.5031499 3.7545647 17.04151273 +H 5.72572184 3.3058234 17.66216046 +H 7.27243256 4.19854709 17.67621856 +""", +) + + +entry( + index = 79, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01801,0.0211285,-4.61426e-05,4.62603e-08,-1.74146e-11,466560,-6.05769], Tmin=(298.15,'K'), Tmax=(664.251,'K')), NASAPolynomial(coeffs=[4.4054,0.000729884,-7.8169e-08,2.75716e-11,-1.40301e-14,466110,-21.0141], Tmin=(664.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3880.44,'kJ/mol'), Cp0=(8.2333e-07,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 928.973689728771 [kcal/mol] +Sf298: 8.670594179444063 [cal/(mol-K)] +38 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01512955 1.51721505 12.858116 +Ag 2.90810672 1.52754076 12.83854757 +Ag 5.80647992 1.52849998 12.84185625 +Ag 1.4708548 4.0357337 12.85302546 +Ag 4.35693721 4.03787554 12.87252382 +Ag 7.24466869 4.03629697 12.86051615 +Ag 2.9152658 6.53522119 12.86509258 +Ag 5.80222555 6.53721181 12.85264674 +Ag 8.6993798 6.53541418 12.83939943 +Ag 0.15481196 -0.02371862 15.36804634 +Ag 3.05868564 -0.07484366 15.34955466 +Ag 5.92733001 -0.08187876 15.36003904 +Ag 1.59254415 2.41201128 15.36991693 +Ag 4.4894919 2.40466156 15.36387984 +Ag 7.38175002 2.4191997 15.37491248 +Ag 2.95375245 4.87068327 15.37735796 +Ag 5.98315359 4.90279669 15.36965854 +Ag 8.82221678 4.92494035 15.36604796 +O 4.4659462 5.75159426 16.90809026 +H 4.50840808 5.73794263 17.87423334 +""", +) + + +entry( + index = 80, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.54353,0.00688123,-1.47172e-05,1.70541e-08,-7.49544e-12,472995,-3.86002], Tmin=(298.15,'K'), Tmax=(675.245,'K')), NASAPolynomial(coeffs=[3.07082,0.00223012,-9.91833e-07,1.52905e-10,2.32603e-15,472958,-5.93899], Tmin=(675.245,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3933.93,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 941.8536911706551 [kcal/mol] +Sf298: 24.17134664602381 [cal/(mol-K)] +38 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00224538 1.67225752 12.80897743 +Ag 2.89190023 1.67226605 12.8089459 +Ag 5.78836481 1.66798029 12.8154943 +Ag 1.44708624 4.17475424 12.80894184 +Ag 4.34578253 4.18000407 12.82376681 +Ag 7.23094732 4.1799846 12.82378341 +Ag 2.89157957 6.68532342 12.81550694 +Ag 5.78835452 6.67862444 12.8237786 +Ag 8.68509949 6.68531918 12.81550657 +Ag -0.00503619 0.00897691 15.26567946 +Ag 2.89927211 0.00901218 15.26565082 +Ag 5.78839407 3.575e-05 15.27812592 +Ag 1.44708608 2.50642318 15.27193206 +Ag 4.33603961 2.49757862 15.26564709 +Ag 7.24072526 2.49758928 15.2656527 +Ag 2.88390887 5.01275731 15.26565269 +Ag 5.78841275 5.01289683 15.28687566 +Ag 8.69289949 5.01278048 15.26564686 +O 5.78825216 5.01283616 18.87897004 +C 5.7883718 5.01286165 17.73731051 + + The two lowest frequencies, 20.8 and 22.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 81, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88461,0.0538564,-6.16937e-05,3.92796e-08,-1.03867e-11,520305,10.9409], Tmin=(298.15,'K'), Tmax=(864.993,'K')), NASAPolynomial(coeffs=[2.42851,0.0292859,-1.90838e-05,6.43801e-09,-8.94494e-13,519386,-13.921], Tmin=(864.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4324.94,'kJ/mol'), Cp0=(0.00295073,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1036.0601996600003 [kcal/mol] +Sf298: 16.181645781065924 [cal/(mol-K)] +44 +Ag 0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13171839 1.74018238 12.84539767 +Ag 3.01640717 1.73589241 12.86002178 +Ag 5.90666744 1.74681889 12.83669994 +Ag 1.55470057 4.25378854 12.93599379 +Ag 4.46784071 4.24838137 12.838307 +Ag 7.36539582 4.25400979 12.85240327 +Ag 3.02491256 6.742429 12.8409514 +Ag 5.92223993 6.74960197 12.86301519 +Ag 8.8074625 6.75105455 12.83371124 +Ag 0.15569177 0.08145006 15.38015714 +Ag 3.0579046 0.08956597 15.40222614 +Ag 5.97684752 0.09007249 15.27360141 +Ag 1.60413394 2.57857958 15.39095255 +Ag 4.49442249 2.57110965 15.36596495 +Ag 7.40511909 2.57469425 15.31530043 +Ag 3.04921798 5.09159658 15.3827337 +Ag 5.9073989 5.06785536 15.3890874 +Ag 8.86210787 5.08178381 15.50590682 +C 7.09064751 5.88846428 18.11374208 +C 6.06026719 4.880918 17.63569227 +C 8.14481542 6.38358718 17.15583141 +H 7.62858034 5.45626539 18.97838864 +H 6.5787743 6.77484754 18.52309776 +H 5.07017426 5.02589431 18.06569731 +H 6.37677683 3.85014051 17.80006047 +H 8.94035575 6.90452446 17.69835819 +""", +) + + +entry( + index = 82, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.20271,0.0194519,-2.57667e-05,2.07811e-08,-7.11494e-12,516534,1.86256], Tmin=(298.15,'K'), Tmax=(680.013,'K')), NASAPolynomial(coeffs=[2.65822,0.0108902,-6.8807e-06,2.2657e-09,-3.07869e-13,516336,-4.59811], Tmin=(680.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4295.26,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1028.5120428257108 [kcal/mol] +Sf298: 26.89955370712387 [cal/(mol-K)] +40 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.03933886 1.70046926 12.85506015 +Ag 2.95014841 1.70371131 12.85997447 +Ag 5.83228575 1.69831604 12.84112825 +Ag 1.48704719 4.19847672 12.84522296 +Ag 4.38646653 4.20229192 12.84089254 +Ag 7.28036731 4.20377739 12.8395437 +Ag 2.93827568 6.70970064 12.83889199 +Ag 5.83327448 6.70396236 12.85482243 +Ag 8.72039648 6.7084341 12.84529581 +Ag 0.1623079 0.09476096 15.38116144 +Ag 3.05625546 0.09587091 15.37711872 +Ag 5.94779382 0.07927191 15.37402066 +Ag 1.6101437 2.59981925 15.37721277 +Ag 4.48350337 2.58928255 15.39129219 +Ag 7.42267669 2.55966757 15.38683308 +Ag 3.04173599 5.11246643 15.37396866 +Ag 5.92695342 5.15104335 15.38562028 +Ag 8.85752065 5.1144899 15.37430412 +C 5.94108354 3.43157982 18.16332267 +C 6.05784404 3.50301986 16.83795354 +H 5.4256431 4.19818943 18.74280477 +H 6.35190675 2.60130304 18.73873459 + + The two lowest frequencies, 64.2 and 91.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 83, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72959,0.0545643,-6.0717e-05,4.06987e-08,-1.15934e-11,-44577.9,37.1877], Tmin=(298.15,'K'), Tmax=(819.9,'K')), NASAPolynomial(coeffs=[2.25088,0.0302646,-1.62574e-05,4.54557e-09,-5.68915e-13,-45394.6,14.1492], Tmin=(819.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.30318227910767 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 84, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.652255,0.0210781,-2.09657e-05,1.31764e-08,-3.71442e-12,502838,4.69648], Tmin=(298.15,'K'), Tmax=(769.762,'K')), NASAPolynomial(coeffs=[1.81702,0.0150257,-9.17181e-06,2.96221e-09,-3.97173e-13,502659,-0.618047], Tmin=(769.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4180.99,'kJ/mol'), Cp0=(8.3147,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1001.1696190460503 [kcal/mol] +Sf298: 27.56595802704962 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13763703 1.74662323 12.84317798 +Ag 3.0256551 1.7431357 12.83942314 +Ag 5.92798344 1.74447092 12.84197055 +Ag 1.5774614 4.24280663 12.82499803 +Ag 4.48633623 4.25699844 12.84492883 +Ag 7.3579199 4.25190446 12.86299714 +Ag 3.0281833 6.76428045 12.83998435 +Ag 5.92051101 6.74471527 12.93084215 +Ag 8.81826519 6.76359556 12.84414176 +Ag 0.14029077 0.09539435 15.37868078 +Ag 3.05167424 0.09171604 15.38414536 +Ag 5.94016835 0.08385528 15.39204415 +Ag 1.59919046 2.58858175 15.38870954 +Ag 4.48637875 2.57316426 15.30370965 +Ag 7.39133763 2.5739498 15.38101628 +Ag 3.02046886 5.09800784 15.2770681 +Ag 5.9407222 5.08936758 15.42165478 +Ag 8.85330753 5.09594493 15.28261056 +N 5.01595373 5.02480635 18.46669946 +C 6.02761691 5.02600821 17.63202571 +H 5.11351372 4.99544931 19.47718816 +H 4.06218509 5.05217407 18.11746719 +H 6.97980585 4.99743143 18.17305575 + + The two lowest frequencies, 0.0 and 92.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 85, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93686,0.0693652,-9.20974e-05,6.75952e-08,-2.01749e-11,-33096.7,38.8464], Tmin=(298.15,'K'), Tmax=(799.87,'K')), NASAPolynomial(coeffs=[5.02155,0.0295689,-1.74714e-05,5.40025e-09,-7.36868e-13,-34369.9,2.22839], Tmin=(799.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.919,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241253,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.757155962101024 [kcal/mol] +Sf298: 78.00355225018978 [cal/(mol-K)] +O 10.10539252 13.34088759 13.34088759 +O 14.82946505 12.17912799 12.17912799 +C 11.50256115 11.39240029 11.39240029 +C 12.95173915 11.22998111 11.22998111 +C 10.80324811 12.47135333 12.47135333 +C 13.94758957 11.74076942 11.74076942 +H 10.97276409 10.44763586 10.44763586 +H 11.40113765 11.63689683 11.63689683 +H 13.21287712 10.71261396 10.71261396 +H 10.97627121 12.4165822 12.4165822 +""", +) + + +entry( + index = 86, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.78641,0.0106457,-2.11941e-05,1.95775e-08,-6.91916e-12,482854,-4.67906], Tmin=(298.15,'K'), Tmax=(694.519,'K')), NASAPolynomial(coeffs=[2.37016,0.0015243,-1.49401e-06,6.67375e-10,-1.12257e-13,482634,-11.7424], Tmin=(694.519,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4015.48,'kJ/mol'), Cp0=(1.82843e-13,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 960.6343247898127 [kcal/mol] +Sf298: 4.355172062479082 [cal/(mol-K)] +37 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01543481 1.67987182 12.82694196 +Ag 2.90960959 1.67987402 12.82690616 +Ag 5.78839037 1.67583435 12.83397119 +Ag 1.44710606 4.17463661 12.81135305 +Ag 4.3455047 4.17496674 12.83398917 +Ag 7.23121925 4.17496651 12.83403299 +Ag 2.89654992 6.68517959 12.81136989 +Ag 5.7884168 6.66606644 12.8269174 +Ag 8.6802145 6.68518019 12.81136336 +Ag 0.00138616 0.00078468 15.26286975 +Ag 2.8927967 0.00074794 15.26285623 +Ag 5.78837827 -0.01514248 15.26385742 +Ag 1.44706314 2.50471501 15.26285676 +Ag 4.26585951 2.46283161 15.38257657 +Ag 7.31080916 2.46294411 15.38260873 +Ag 2.88096674 5.02036412 15.26385022 +Ag 5.78822924 5.09995083 15.38254435 +Ag 8.69557475 5.02042762 15.26385115 +O 5.78828405 3.34197217 16.64839351 +""", +) + + +entry( + index = 87, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.871999,0.0261992,-4.0065e-05,3.40884e-08,-1.17415e-11,484077,-4.53749], Tmin=(298.15,'K'), Tmax=(693.987,'K')), NASAPolynomial(coeffs=[3.51336,0.0109749,-7.15901e-06,2.47791e-09,-3.54194e-13,483710,-16.3156], Tmin=(693.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4026.02,'kJ/mol'), Cp0=(0.000537305,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 964.2084624321674 [kcal/mol] +Sf298: 13.3864323941003 [cal/(mol-K)] +40 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.10345274 1.75727999 12.84788306 +Ag 3.01098221 1.75602907 12.85849489 +Ag 5.90000268 1.7605612 12.89554233 +Ag 1.55373238 4.25486656 12.83472303 +Ag 4.45285262 4.25881775 12.84754963 +Ag 7.34021345 4.25670493 12.88745448 +Ag 3.00628147 6.76970563 12.83364182 +Ag 5.8994072 6.76082636 12.86038122 +Ag 8.78819455 6.76757992 12.83670407 +Ag -0.01352908 0.16634113 15.36203702 +Ag 2.88070586 0.17062481 15.37687521 +Ag 5.76903711 0.15670707 15.36300931 +Ag 1.43934701 2.67929354 15.36542416 +Ag 4.29564265 2.66647292 15.36618531 +Ag 7.27864777 2.64918179 15.37438074 +Ag 2.8538656 5.19656937 15.30797819 +Ag 5.76624557 5.21275932 15.3685613 +Ag 8.67984349 5.19529026 15.36400196 +O 5.24718107 3.80821874 17.2389981 +N 6.46897714 3.1158437 17.56429772 +H 7.02723213 3.74977615 18.13843596 +H 6.21451132 2.3204241 18.15281376 +""", +) + + +entry( + index = 88, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.530362,0.0260669,-3.41834e-05,2.61918e-08,-8.29465e-12,506485,4.58908], Tmin=(298.15,'K'), Tmax=(743.839,'K')), NASAPolynomial(coeffs=[2.96068,0.0129977,-7.82822e-06,2.57055e-09,-3.55593e-13,506123,-6.41655], Tmin=(743.839,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4211.37,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1008.599465421754 [kcal/mol] +Sf298: 27.970735924372963 [cal/(mol-K)] +41 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.11938128 1.75214882 12.86579903 +Ag 3.00061168 1.74086704 12.81340751 +Ag 5.93265626 1.7523801 12.83510904 +Ag 1.58584874 4.25300145 12.84107113 +Ag 4.47821155 4.27241592 12.83464137 +Ag 7.36397885 4.25875897 12.8567053 +Ag 3.01717286 6.76252882 12.85011821 +Ag 5.91327088 6.75286849 12.90450113 +Ag 8.81095828 6.77624711 12.84043059 +Ag 0.13491392 0.09895172 15.37861493 +Ag 3.03538281 0.09408378 15.38836851 +Ag 5.9268342 0.09776531 15.38043602 +Ag 1.57841142 2.60976602 15.3896251 +Ag 4.41735857 2.56510287 15.16973288 +Ag 7.37828563 2.58774193 15.40184384 +Ag 3.03464385 5.11110403 15.37949843 +Ag 5.91245482 5.12430411 15.40354858 +Ag 8.8670282 5.13693509 15.26411988 +N 5.82272165 3.46167782 18.30351346 +N 6.66584804 3.8940116 17.24744512 +H 6.28167411 2.771543 18.89863646 +H 4.982392 3.04218493 17.91408455 +H 7.4831733 4.30175029 17.70084211 + + The two lowest frequencies, 76.4 and 80.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 89, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.9351,0.0969857,-9.86577e-05,5.77062e-08,-1.43087e-11,-52378.1,52.6758], Tmin=(298.15,'K'), Tmax=(915.257,'K')), NASAPolynomial(coeffs=[3.12997,0.0573646,-3.37176e-05,1.04002e-08,-1.38608e-12,-54037.4,9.74553], Tmin=(915.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.216,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00422263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.55991946662901 [kcal/mol] +Sf298: 87.16859031852296 [cal/(mol-K)] +O 15.18202025 9.93467579 9.93467579 +O 13.56023322 12.40212956 12.40212956 +C 13.82339796 11.64715387 11.64715387 +C 11.50005681 12.04455148 12.04455148 +C 15.22165077 11.14596447 11.14596447 +C 10.97688289 10.67184691 10.67184691 +C 13.01303527 12.08271127 12.08271127 +H 11.08804505 12.83466349 12.83466349 +H 11.19284137 12.22361525 12.22361525 +H 13.89994806 12.52610661 12.52610661 +H 13.27202023 10.8891181 10.8891181 +H 15.76680649 10.8970773 10.8970773 +H 15.77567738 11.92880615 11.92880615 +H 11.27545714 10.48980144 10.48980144 +H 11.37096346 9.85777998 9.85777998 +H 9.88706205 10.64283 10.64283 +H 14.87687614 10.16996569 10.16996569 +""", +) + + +entry( + index = 90, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13579,0.0869824,-9.77574e-05,6.12368e-08,-1.58302e-11,-16739.8,46.3052], Tmin=(298.15,'K'), Tmax=(897.765,'K')), NASAPolynomial(coeffs=[4.35181,0.044715,-2.71441e-05,8.80625e-09,-1.23148e-12,-18443.5,1.55517], Tmin=(897.765,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.429,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344649,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.12037247024741 [kcal/mol] +Sf298: 77.76980890390895 [cal/(mol-K)] +O 10.64502961 13.08836587 13.08836587 +C 13.88551899 11.24938107 11.24938107 +C 12.90368004 12.35567658 12.35567658 +C 11.4702149 12.01451543 12.01451543 +C 13.32017682 13.6007851 13.6007851 +C 10.97825965 10.78949926 10.78949926 +H 13.72844657 10.83930656 10.83930656 +H 14.90702277 11.62337929 11.62337929 +H 13.78506782 10.42318963 10.42318963 +H 12.62630159 14.40026746 14.40026746 +H 14.37701163 13.83509994 13.83509994 +H 9.91039801 10.60466825 10.60466825 +H 11.62274046 9.95552187 9.95552187 +H 9.72740933 12.7889404 12.7889404 +""", +) + + +entry( + index = 91, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 92, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.82572,0.0194666,-3.10637e-05,2.94734e-08,-1.14022e-11,514190,-0.632891], Tmin=(298.15,'K'), Tmax=(624.468,'K')), NASAPolynomial(coeffs=[3.53125,0.00854187,-4.82191e-06,1.45819e-09,-1.86556e-13,513977,-8.05806], Tmin=(624.468,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4276.18,'kJ/mol'), Cp0=(8.31471,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1024.1605284294471 [kcal/mol] +Sf298: 28.670739610234694 [cal/(mol-K)] +40 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00402368 1.67814686 12.81496568 +Ag 2.89816069 1.67813515 12.81487215 +Ag 5.7883955 1.67611209 12.82064664 +Ag 1.4471144 4.18241897 12.81016709 +Ag 4.34839536 4.18257919 12.82806854 +Ag 7.22824888 4.1825764 12.82814767 +Ag 2.89286305 6.68894233 12.81279809 +Ag 5.78839475 6.67418276 12.83057134 +Ag 8.68378715 6.68892025 12.81277729 +Ag -0.00756267 0.01291364 15.27247248 +Ag 2.90170652 0.01290285 15.27247377 +Ag 5.7883319 -0.01807208 15.26761171 +Ag 1.44700328 2.5135381 15.27638255 +Ag 4.29781432 2.4900567 15.27952947 +Ag 7.27873369 2.490164 15.27950291 +Ag 2.88765986 5.01946529 15.26741301 +Ag 5.78819459 5.12010627 15.37454422 +Ag 8.68877533 5.01946571 15.26733512 +N 5.78809421 3.35518611 18.14995992 +N 5.78812069 3.4140926 16.85699756 +H 5.78789586 2.46094034 18.64022812 +H 5.7882596 4.19713811 18.72410966 + + The two lowest frequencies, 0.0 and 69.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 93, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54808,0.044338,-4.35103e-05,2.616e-08,-6.84325e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.44,'K')), NASAPolynomial(coeffs=[1.08338,0.0276483,-1.47464e-05,4.12746e-09,-5.14598e-13,655.657,17.8201], Tmin=(870.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866513 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 94, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 95, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.423202,0.0328365,-5.5266e-05,4.76762e-08,-1.61185e-11,489122,-2.87265], Tmin=(298.15,'K'), Tmax=(718.688,'K')), NASAPolynomial(coeffs=[4.6267,0.00944114,-6.43656e-06,2.38119e-09,-3.62351e-13,488518,-21.7636], Tmin=(718.688,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4067.86,'kJ/mol'), Cp0=(0.00581219,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 974.3382845412259 [kcal/mol] +Sf298: 14.424179193949879 [cal/(mol-K)] +40 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12411651 1.74844395 12.8797463 +Ag 3.02197383 1.74361119 12.8256214 +Ag 5.93354567 1.75090857 12.84572955 +Ag 1.58710855 4.24934052 12.84124349 +Ag 4.48272842 4.26238162 12.84632272 +Ag 7.37120116 4.25466925 12.85147778 +Ag 3.02481367 6.75839667 12.85029285 +Ag 5.91961489 6.75056083 12.88854307 +Ag 8.81576744 6.76855554 12.84317091 +Ag 0.14942716 0.08434861 15.37849683 +Ag 3.04849559 0.09065489 15.38183196 +Ag 5.94060791 0.08605629 15.37973276 +Ag 1.60502673 2.58960176 15.37755362 +Ag 4.45388709 2.56797282 15.27373555 +Ag 7.39482759 2.55255362 15.38866232 +Ag 3.0448908 5.09608758 15.38158155 +Ag 5.91510238 5.12316472 15.38902971 +Ag 8.87391383 5.12111545 15.27612189 +O 7.84607291 4.65128111 17.83866007 +N 6.77752054 3.9115944 17.12814394 +H 6.1231024 3.62680747 17.86059633 +H 8.42175611 3.95983872 18.20742219 +""", +) + + +entry( + index = 96, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.516361,0.0242766,-4.52046e-05,3.95759e-08,-1.31574e-11,508105,-0.0653001], Tmin=(298.15,'K'), Tmax=(745.756,'K')), NASAPolynomial(coeffs=[3.51562,0.00265,-1.70447e-06,6.88425e-10,-1.20876e-13,507503,-18.3344], Tmin=(745.756,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4224.82,'kJ/mol'), Cp0=(6.25525e-15,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1010.8956314345891 [kcal/mol] +Sf298: 5.054195246414966 [cal/(mol-K)] +38 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01282184 1.67834825 12.82472101 +Ag 2.90701457 1.67839307 12.82478535 +Ag 5.78831834 1.67965505 12.83305757 +Ag 1.44705505 4.17421245 12.81478851 +Ag 4.34880093 4.17305729 12.83305609 +Ag 7.22799546 4.17305691 12.8329878 +Ag 2.89701758 6.68551467 12.81474122 +Ag 5.78832907 6.66901091 12.82476933 +Ag 8.67971953 6.68552997 12.81474806 +Ag 0.00319844 0.00189336 15.26864457 +Ag 2.89104637 0.00196056 15.26867487 +Ag 5.78834115 -0.01052689 15.26758862 +Ag 1.44715192 2.50297154 15.26860214 +Ag 4.24030831 2.44833932 15.39199544 +Ag 7.33651386 2.4480615 15.39191891 +Ag 2.88523496 5.01827493 15.26760115 +Ag 5.78865084 5.1295912 15.3918949 +Ag 8.69184012 5.01818741 15.26763825 +N 5.7885712 3.34207972 16.59797368 +H 5.78871488 3.34226513 17.61846103 +""", +) + + +entry( + index = 97, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.15852,0.0168914,-2.87227e-05,2.47687e-08,-8.33744e-12,472673,2.63641], Tmin=(298.15,'K'), Tmax=(723.187,'K')), NASAPolynomial(coeffs=[3.38957,0.00455135,-3.1277e-06,1.17422e-09,-1.81044e-13,472350,-7.40408], Tmin=(723.187,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3930.53,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(58.2012,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 941.0604211167105 [kcal/mol] +Sf298: 26.22503808495138 [cal/(mol-K)] +39 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00644249 1.67626804 12.82296454 +Ag 2.89593282 1.67197384 12.80803415 +Ag 5.7898857 1.67245266 12.82335621 +Ag 1.44687316 4.17747955 12.81470643 +Ag 4.34330899 4.17796175 12.82335964 +Ag 7.2360059 4.17772468 12.82301869 +Ag 2.89406574 6.68376704 12.81547044 +Ag 5.7897682 6.67561516 12.82294406 +Ag 8.68254334 6.68361826 12.81470292 +Ag 0.00276662 0.00158436 15.27039736 +Ag 2.90070815 0.00569305 15.27204416 +Ag 5.7907024 -0.00502794 15.27080701 +Ag 1.45528126 2.50921371 15.27204984 +Ag 4.30773694 2.48704862 15.26846178 +Ag 7.27277544 2.47896336 15.27375313 +Ag 2.89094609 5.01739418 15.27081355 +Ag 5.78318559 5.05894988 15.27375075 +Ag 8.70391789 5.02523836 15.26589629 +O 6.86330851 3.96224553 18.13898846 +O 6.05395719 3.49523889 16.97271027 +H 6.30271163 3.63873694 18.86338208 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 98, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.162615,0.0322507,-3.83244e-05,2.49422e-08,-6.77487e-12,482582,-1.52315], Tmin=(298.15,'K'), Tmax=(825.762,'K')), NASAPolynomial(coeffs=[2.98068,0.0186003,-1.35291e-05,4.9246e-09,-7.14683e-13,482117,-14.5793], Tmin=(825.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4013.13,'kJ/mol'), Cp0=(0.0044441,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 961.3520842177079 [kcal/mol] +Sf298: 14.94178228400409 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00086024 1.66953945 12.81581728 +Ag 2.89419176 1.65941108 12.81732956 +Ag 5.78751949 1.66953187 12.81581423 +Ag 1.43134383 4.18339443 12.83091113 +Ag 4.35704083 4.1833999 12.83091947 +Ag 7.23547029 4.17303443 12.82829446 +Ag 2.89418856 6.67384515 12.81301377 +Ag 5.78874535 6.67180484 12.82974075 +Ag 8.68219931 6.67180246 12.82974256 +Ag -0.01138342 -0.01564498 15.26746745 +Ag 2.89419629 0.00780054 15.26210163 +Ag 5.79976885 -0.01563798 15.26747451 +Ag 1.45049959 2.4923398 15.26347472 +Ag 4.33789281 2.4923356 15.26346651 +Ag 7.23547861 2.4601821 15.25660277 +Ag 2.89418841 5.00526986 15.26587295 +Ag 5.77675458 4.96677313 15.39632896 +Ag 8.69419317 4.96677234 15.39633045 +O 7.23549352 7.24054696 17.56698328 +C 7.23548128 6.01861038 17.92344763 +C 7.23548667 4.8615764 17.12094175 +H 7.23545963 5.84620478 19.01478086 +H 7.23548073 3.9336447 17.6907114 +""", +) + + +entry( + index = 99, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67568,0.0815996,-8.80271e-05,5.47027e-08,-1.42996e-11,-60363.4,46.0177], Tmin=(298.15,'K'), Tmax=(881.308,'K')), NASAPolynomial(coeffs=[3.29059,0.0454415,-2.64829e-05,8.14561e-09,-1.09226e-12,-61767.5,8.59196], Tmin=(881.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.873,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.8655787933709 [kcal/mol] +Sf298: 79.96992220005228 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 100, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.89381,0.029352,-4.14194e-05,3.35528e-08,-1.12754e-11,521794,-5.47064], Tmin=(298.15,'K'), Tmax=(697.6,'K')), NASAPolynomial(coeffs=[3.44778,0.0147079,-9.93179e-06,3.46185e-09,-4.91852e-13,521438,-16.8724], Tmin=(697.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4339.7,'kJ/mol'), Cp0=(0.000133164,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1039.4266198426176 [kcal/mol] +Sf298: 13.519010038979298 [cal/(mol-K)] +41 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.13130191 1.75758512 12.85760531 +Ag 3.04252609 1.75864079 12.85423311 +Ag 5.92811941 1.75064894 12.84339902 +Ag 1.58685147 4.25901355 12.84927445 +Ag 4.48066723 4.26136631 12.84339557 +Ag 7.37706461 4.26207807 12.84465083 +Ag 3.03508784 6.76670659 12.84861927 +Ag 5.92671182 6.7563087 12.85856265 +Ag 8.81988382 6.76704261 12.84941329 +Ag 0.15405766 0.09133283 15.37599483 +Ag 3.04564409 0.09003442 15.37441144 +Ag 5.94074672 0.06932768 15.3655539 +Ag 1.5976255 2.59691929 15.37635201 +Ag 4.44802369 2.58895904 15.38718867 +Ag 7.42447408 2.58428175 15.39171656 +Ag 3.0325808 5.11414585 15.37583368 +Ag 5.93641437 5.13362917 15.38757395 +Ag 8.84504848 5.11142562 15.37917725 +C 6.01452646 3.72873979 19.43449213 +C 5.96378682 3.55062676 18.11292856 +C 5.92380937 3.36936922 16.84426493 +H 6.02536348 4.72160261 19.86816918 +H 6.05109477 2.88306734 20.11119425 +""", +) + + +entry( + index = 101, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0999582,0.0317942,-2.17355e-05,7.89433e-09,-1.20903e-12,500422,7.89179], Tmin=(298.15,'K'), Tmax=(1266.84,'K')), NASAPolynomial(coeffs=[1.83487,0.0263167,-1.52503e-05,4.48181e-09,-5.35643e-13,499982,-0.888634], Tmin=(1266.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4160.61,'kJ/mol'), Cp0=(8.31467,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 996.954873245107 [kcal/mol] +Sf298: 33.85820976227779 [cal/(mol-K)] +44 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.01610973 1.52258802 12.80913492 +Ag 2.91320251 1.54286445 12.9288702 +Ag 5.77674226 1.52809491 12.83278347 +Ag 1.44639573 4.0287465 12.84508606 +Ag 4.34540913 4.03856263 12.83565778 +Ag 7.23502626 4.05194511 12.83548667 +Ag 2.9005076 6.55324762 12.84873535 +Ag 5.79287539 6.53246484 12.88909095 +Ag 8.68573151 6.54280448 12.85173513 +Ag 0.00614287 -0.16531052 15.37989713 +Ag 2.90670884 -0.16684288 15.37557743 +Ag 5.79085199 -0.17207762 15.37697955 +Ag 1.45119332 2.33481479 15.3860312 +Ag 4.35669717 2.35770795 15.50448553 +Ag 7.28378586 2.31218124 15.17184967 +Ag 2.87287071 4.85879814 15.26316691 +Ag 5.78875651 4.83337892 15.4140806 +Ag 8.69499795 4.84742528 15.37498624 +C 5.63572663 2.99983551 19.62933873 +C 5.81148209 3.11808562 18.14405495 +C 4.98243703 3.77409305 17.30185584 +H 5.50595211 1.94795179 19.91012109 +H 6.52944001 3.35498533 20.15326639 +H 4.77192341 3.56376947 19.98291979 +H 6.6960602 2.60754649 17.76103605 +H 4.1318751 4.26510101 17.77945478 + + The two lowest frequencies, 10.3 and 82.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 102, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.05732,0.0134884,-6.75369e-06,-1.0507e-09,1.4563e-12,435647,-0.535975], Tmin=(298.15,'K'), Tmax=(855.435,'K')), NASAPolynomial(coeffs=[2.35987,0.0136378,-9.75816e-06,3.42816e-09,-4.77291e-13,435538,-2.28286], Tmin=(855.435,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3622.78,'kJ/mol'), Cp0=(8.31486,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 868.0077476993124 [kcal/mol] +Sf298: 29.605453579708815 [cal/(mol-K)] +40 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.12746998 1.7466432 12.88711441 +Ag 3.03039718 1.74529788 12.8447429 +Ag 5.93045468 1.74617135 12.84168952 +Ag 1.58564828 4.25350357 12.85437429 +Ag 4.47840154 4.25299903 12.84896641 +Ag 7.36948473 4.24932043 12.85720583 +Ag 3.03673744 6.75729136 12.83645833 +Ag 5.9266392 6.75567113 12.84831186 +Ag 8.817299 6.75819967 12.8435834 +Ag 0.15531347 0.07241444 15.38592579 +Ag 3.042426 0.0616834 15.3689782 +Ag 5.94782607 0.05092558 15.30956155 +Ag 1.59523442 2.58140739 15.36781358 +Ag 4.48114864 2.5684473 15.27730685 +Ag 7.39425882 2.57256455 15.38149066 +Ag 3.04240624 5.09389646 15.38211934 +Ag 5.93671035 5.10264529 15.3749127 +Ag 8.84407907 5.09554077 15.35123742 +O 6.73962489 3.43111903 17.53625405 +O 4.65891975 2.49899932 17.60266844 +C 5.70078031 2.99045614 18.11917171 +H 5.71067412 3.04611554 19.22307707 + + The two lowest frequencies, 0.0 and 40.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 103, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.657278,0.0207781,-1.27721e-05,4.09371e-09,-5.40898e-13,494025,4.64536], Tmin=(298.15,'K'), Tmax=(1235.71,'K')), NASAPolynomial(coeffs=[1.50881,0.0183134,-1.01344e-05,2.86174e-09,-3.30307e-13,493792,0.266844], Tmin=(1235.71,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4107.67,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 983.7435172736888 [kcal/mol] +Sf298: 27.919761044374972 [cal/(mol-K)] +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.121195 1.75141637 12.91107823 +Ag 3.0191377 1.74302986 12.8254026 +Ag 5.93558696 1.7516883 12.84589926 +Ag 1.59057171 4.24816919 12.83444132 +Ag 4.48482925 4.26442014 12.84566815 +Ag 7.37296416 4.25675141 12.84665994 +Ag 3.02502821 6.75942521 12.84768692 +Ag 5.91852159 6.74847546 12.91102445 +Ag 8.81542903 6.77263102 12.83440797 +Ag 0.15260084 0.08812561 15.38499617 +Ag 3.05459075 0.09131064 15.38480614 +Ag 5.94510932 0.08800784 15.3793844 +Ag 1.60619107 2.59966127 15.38493881 +Ag 4.44870785 2.56840443 15.25877446 +Ag 7.39761939 2.57798706 15.40758971 +Ag 3.04873427 5.10460792 15.37880857 +Ag 5.93135251 5.11808833 15.40695197 +Ag 8.8887921 5.13194192 15.24951694 +N 6.75307427 3.90087452 17.16830162 +C 5.92218361 3.42380021 18.28316374 +H 5.57768121 4.25058137 18.9180451 +H 5.03410589 2.91212073 17.90298485 +H 6.46376499 2.71185359 18.91922283 +H 7.56526839 4.36896574 17.56426711 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 104, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.79945,0.0182904,-3.1804e-05,3.27922e-08,-1.39586e-11,479397,-7.5458], Tmin=(298.15,'K'), Tmax=(563.042,'K')), NASAPolynomial(coeffs=[3.17515,0.00851706,-5.76694e-06,1.96317e-09,-2.69985e-13,479242,-13.3926], Tmin=(563.042,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3987.4,'kJ/mol'), Cp0=(0.508763,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 954.897553138905 [kcal/mol] +Sf298: 13.922279050490028 [cal/(mol-K)] +39 +Ag 0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.13816842 1.7447915 12.8471993 +Ag 2.75311448 1.74726004 12.84301552 +Ag 5.64753707 1.74685966 12.85059999 +Ag 1.31165416 4.24877995 12.83872755 +Ag 4.20618091 4.25466655 12.86023351 +Ag 7.08803618 4.25249748 12.84907457 +Ag 2.75784432 6.75786238 12.85269777 +Ag 5.65228808 6.74795954 12.89653264 +Ag 8.54025525 6.76394273 12.84366103 +Ag -0.16062374 0.08571286 15.38363812 +Ag 2.73861324 0.08904807 15.3803741 +Ag 5.63056197 0.0807494 15.38820487 +Ag 1.28647908 2.58687848 15.38750247 +Ag 4.18091951 2.58019375 15.37630616 +Ag 7.07820825 2.57229493 15.36692348 +Ag 2.72627787 5.09147753 15.37090498 +Ag 5.62904224 5.08877903 15.49348628 +Ag 8.53988124 5.09485538 15.29082058 +O 6.76913546 4.88385198 18.3397427 +C 5.74426254 5.01622401 17.72677788 +H 4.77157467 5.1200423 18.26249715 +""", +) + + +entry( + index = 105, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 106, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.13253,0.00967851,4.86911e-06,-1.05958e-08,4.25762e-12,467878,-9.33318], Tmin=(298.15,'K'), Tmax=(744.22,'K')), NASAPolynomial(coeffs=[0.694934,0.0174048,-1.07028e-05,3.35274e-09,-4.27765e-13,468092,-2.82224], Tmin=(744.22,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3891.56,'kJ/mol'), Cp0=(1.09976e-05,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 931.9350164141409 [kcal/mol] +Sf298: 11.588089311958845 [cal/(mol-K)] +41 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.14669164 1.75766922 12.85784551 +Ag 2.75240897 1.75432569 12.83694521 +Ag 5.65296997 1.75273637 12.8599966 +Ag 1.30035553 4.26369236 12.85873652 +Ag 4.1997354 4.25993268 12.8464594 +Ag 7.09613703 4.25935391 12.85214632 +Ag 2.75660664 6.76522576 12.8470617 +Ag 5.64779849 6.76753677 12.84614709 +Ag 8.54567019 6.76173036 12.86150925 +Ag -0.15600979 0.09410613 15.3811894 +Ag 2.73794708 0.10750239 15.37215867 +Ag 5.63204484 0.09073349 15.38078065 +Ag 1.30310369 2.59260999 15.37120573 +Ag 4.17325902 2.59285406 15.37392958 +Ag 7.07819716 2.53195946 15.37217103 +Ag 2.73518334 5.10513132 15.38228827 +Ag 5.58130312 5.13542263 15.2980397 +Ag 8.57817022 5.13600307 15.37846526 +O 7.04202517 4.27292625 16.91699309 +C 7.00638337 4.27833149 18.33929636 +H 7.89663774 3.78315242 18.74888577 +H 6.97799992 5.30818216 18.71943315 +H 6.11704063 3.74873754 18.70589562 +""", +) + + +entry( + index = 107, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.74854,0.0216802,-1.5152e-05,5.61242e-09,-8.75283e-13,470481,1.17862], Tmin=(298.15,'K'), Tmax=(1233.97,'K')), NASAPolynomial(coeffs=[2.83783,0.0181494,-1.08603e-05,3.2939e-09,-4.05584e-13,470212,-4.30567], Tmin=(1233.97,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3912.62,'kJ/mol'), Cp0=(8.35611,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 937.6475198302077 [kcal/mol] +Sf298: 33.734609372903975 [cal/(mol-K)] +42 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.00129989 1.67295291 12.81214987 +Ag 2.89161356 1.67151458 12.81345595 +Ag 5.78665515 1.67647094 12.82068405 +Ag 1.44709929 4.17805708 12.81446269 +Ag 4.35298676 4.18724575 12.83459669 +Ag 7.22314578 4.18732309 12.83533161 +Ag 2.89411227 6.68414788 12.81795193 +Ag 5.78739787 6.67200226 12.83212514 +Ag 8.67945966 6.6849258 12.81778957 +Ag -0.00820842 0.01324241 15.26342628 +Ag 2.89827126 0.00714821 15.27006293 +Ag 5.78644496 0.00671194 15.27988145 +Ag 1.44588727 2.51290894 15.27437159 +Ag 4.33553586 2.51010021 15.27055674 +Ag 7.23876978 2.50520419 15.26677348 +Ag 2.89115194 5.01912037 15.27418982 +Ag 5.78244638 5.03232211 15.53908132 +Ag 8.68407908 5.02272811 15.27275111 +O 6.25269806 3.88578356 18.30563562 +C 5.40153051 6.1091797 18.61265643 +C 5.85383255 4.90440079 17.80696035 +H 5.43846222 5.88928242 19.68266788 +H 6.05220472 6.95317458 18.36843776 +H 4.39015303 6.38343041 18.30405297 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 108, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 109, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.3318,0.0245376,-3.62689e-05,2.89432e-08,-9.34276e-12,479287,3.57913], Tmin=(298.15,'K'), Tmax=(735.03,'K')), NASAPolynomial(coeffs=[3.95025,0.0102881,-7.18955e-06,2.56847e-09,-3.72134e-13,478902,-8.24733], Tmin=(735.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3985.44,'kJ/mol'), Cp0=(12.6063,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 954.8651821893208 [kcal/mol] +Sf298: 33.991585415797374 [cal/(mol-K)] +40 +Ag -0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.02059185 1.68080401 12.84258418 +Ag 2.88795451 1.66737777 12.80322871 +Ag 5.79433622 1.67389051 12.82858907 +Ag 1.45152126 4.16822384 12.80407358 +Ag 4.34681545 4.18110787 12.82859101 +Ag 7.22294982 4.17019087 12.82424932 +Ag 2.88989758 6.68136959 12.8183091 +Ag 5.78658286 6.66108129 12.84259032 +Ag 8.67681844 6.69229857 12.80406996 +Ag -0.00566067 -0.00328783 15.26876707 +Ag 2.8929887 0.00336798 15.27284542 +Ag 5.78505102 -0.00648375 15.27292302 +Ag 1.44944034 2.50373517 15.27283453 +Ag 4.30613698 2.48614376 15.24756986 +Ag 7.23261236 2.49872978 15.40997188 +Ag 2.88695865 5.01321712 15.27293259 +Ag 5.78036973 5.01414887 15.41007469 +Ag 8.70433175 5.02544347 15.16189055 +O 8.23603541 4.75436809 18.5337704 +C 6.37803938 3.68193424 17.26818022 +C 7.32681822 4.22953682 17.99435986 +H 5.55073897 3.20452542 17.7766637 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 110, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34904,0.0170436,-2.26339e-05,1.60787e-08,-4.71646e-12,487502,0.996051], Tmin=(298.15,'K'), Tmax=(777.762,'K')), NASAPolynomial(coeffs=[2.93348,0.00889494,-6.91839e-06,2.60808e-09,-3.86569e-13,487255,-6.24974], Tmin=(777.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4053.93,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 970.7311335717931 [kcal/mol] +Sf298: 25.61151488927526 [cal/(mol-K)] +39 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00588562 1.69058849 12.83377638 +Ag 2.92327335 1.68875014 12.83287199 +Ag 5.79719447 1.68872333 12.83658804 +Ag 1.46458022 4.18456365 12.81959837 +Ag 4.36067082 4.17723533 12.83653151 +Ag 7.24794734 4.1852822 12.83435888 +Ag 2.91581171 6.69707787 12.81787588 +Ag 5.8018419 6.670521 12.83387988 +Ag 8.69646379 6.6966296 12.81972058 +Ag 0.05472671 0.03388485 15.2736614 +Ag 2.94860284 0.03699188 15.27230986 +Ag 5.83941239 0.01972351 15.27287635 +Ag 1.50388769 2.53757806 15.27182444 +Ag 4.33601123 2.50517122 15.52576843 +Ag 7.33965796 2.51460801 15.39231595 +Ag 2.9355223 5.04952999 15.27264341 +Ag 5.84588435 5.10298995 15.39082013 +Ag 8.7487926 5.05295487 15.27686155 +O 6.03278363 3.49007955 19.28147948 +C 5.96462679 3.44891738 18.10001773 +C 5.88835554 3.40463463 16.79514336 + + The two lowest frequencies, 93.0 and 97.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 111, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 112, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.857311,0.0349237,-2.25404e-05,6.78102e-09,-5.96511e-13,466789,4.91947], Tmin=(298.15,'K'), Tmax=(985.735,'K')), NASAPolynomial(coeffs=[1.98316,0.0316796,-1.96195e-05,6.16864e-09,-7.86912e-13,466503,-0.822327], Tmin=(985.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3881.42,'kJ/mol'), Cp0=(8.34504,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 930.8262899322857 [kcal/mol] +Sf298: 38.290895931080875 [cal/(mol-K)] +45 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00297441 1.66474818 12.81297906 +Ag 2.88697797 1.66592995 12.81317645 +Ag 5.78417416 1.66849596 12.82055187 +Ag 1.44173128 4.17174112 12.81518887 +Ag 4.34725058 4.17816714 12.83559975 +Ag 7.21950819 4.17971611 12.83492343 +Ag 2.89060964 6.67611585 12.81757119 +Ag 5.78371235 6.66271111 12.83209101 +Ag 8.67602614 6.67642322 12.81857589 +Ag -0.0087702 -0.01157885 15.26872857 +Ag 2.89033689 -0.0107738 15.26847911 +Ag 5.78291743 -0.01048563 15.28059154 +Ag 1.44163522 2.49754514 15.27548262 +Ag 4.3276086 2.47987441 15.26573888 +Ag 7.23924832 2.49051356 15.26915555 +Ag 2.88390528 5.00663431 15.27326727 +Ag 5.77964169 4.99811192 15.53339943 +Ag 8.67621015 5.00334618 15.2767943 +O 5.26897282 3.64638437 18.22248756 +C 5.9363531 5.92825698 18.63877614 +C 5.83451088 5.67598771 20.14250584 +C 5.60677824 4.71177949 17.77774712 +H 5.25753768 6.72303207 18.30509961 +H 6.93766969 6.25620036 18.33463401 +H 6.53588425 4.90234956 20.459179 +H 6.05982843 6.59379255 20.68860739 +H 4.82981557 5.34851219 20.41280001 + + The two lowest frequencies, 0.0 and 64.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 113, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 114, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 115, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24512,0.0469096,-6.61195e-05,4.77761e-08,-1.36374e-11,-78324.4,33.8268], Tmin=(298.15,'K'), Tmax=(841.006,'K')), NASAPolynomial(coeffs=[4.27554,0.0158952,-1.08016e-05,3.92445e-09,-6.01627e-13,-79421.1,3.49768], Tmin=(841.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.82174065276698 [kcal/mol] +Sf298: 64.53240955387129 [cal/(mol-K)] +O 13.15063459 10.00104443 10.00104443 +O 10.97994564 10.04257449 10.04257449 +O 11.95189456 11.69035551 11.69035551 +C 12.0207723 10.68284884 10.68284884 +H 13.8766912 10.4784958 10.4784958 +H 10.18557955 10.54832648 10.54832648 +""", +) + + +entry( + index = 116, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.946027,0.0214637,-1.12501e-05,3.67661e-09,-1.00372e-12,480720,4.39764], Tmin=(298.15,'K'), Tmax=(673.105,'K')), NASAPolynomial(coeffs=[0.562723,0.0230098,-1.30648e-05,3.85888e-09,-4.7155e-13,480788,6.21826], Tmin=(673.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3997.23,'kJ/mol'), Cp0=(8.31554,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 957.5608758609568 [kcal/mol] +Sf298: 31.227648376492365 [cal/(mol-K)] +43 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.03581599 1.62530883 12.82752798 +Ag 2.92404782 1.63448545 12.83528938 +Ag 5.82130818 1.63164876 12.84524024 +Ag 1.48145068 4.12667798 12.83177656 +Ag 4.37897807 4.13795522 12.87352863 +Ag 7.26455915 4.1436996 12.84657673 +Ag 2.92552735 6.63882837 12.84660044 +Ag 5.81809364 6.63374028 12.87118857 +Ag 8.72298348 6.65066309 12.8270195 +Ag 0.15795252 0.02274611 15.37504728 +Ag 3.05354337 0.01570424 15.2941912 +Ag 5.94586083 0.00697599 15.38793241 +Ag 1.61006857 2.52031159 15.39068239 +Ag 4.49675791 2.50150802 15.373636 +Ag 7.397618 2.50065388 15.29262029 +Ag 3.05080517 5.02557022 15.37115109 +Ag 5.9497211 5.01897598 15.40740283 +Ag 8.85552076 5.02283684 15.29434604 +N 6.27626695 4.94836562 17.95461683 +C 5.10185416 5.08254076 18.84320307 +H 5.36067893 5.05574624 19.90707453 +H 4.60054365 6.02687538 18.62480848 +H 4.40243763 4.27242346 18.62934827 +H 6.75363101 4.06583185 18.12287579 +H 6.95480527 5.68257416 18.142772 + + The two lowest frequencies, 0.0 and 75.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 117, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3666,0.0860634,-8.32714e-05,4.71103e-08,-1.14463e-11,-22535.5,49.7294], Tmin=(298.15,'K'), Tmax=(924.739,'K')), NASAPolynomial(coeffs=[2.12655,0.0536516,-3.06971e-05,9.20834e-09,-1.19971e-12,-23921.4,14.1656], Tmin=(924.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.652759846695666 [kcal/mol] +Sf298: 82.46486634385604 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 118, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4488,0.0295969,-3.33455e-05,2.31706e-08,-6.81578e-12,5113.72,28.4628], Tmin=(298.15,'K'), Tmax=(804.43,'K')), NASAPolynomial(coeffs=[1.30723,0.0158943,-7.79768e-06,2.00051e-09,-2.37357e-13,4670.26,15.766], Tmin=(804.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.415441454094271 [kcal/mol] +Sf298: 55.12329271547886 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 119, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.30482,0.0412695,-5.61583e-05,4.01189e-08,-1.15783e-11,542295,2.96029], Tmin=(298.15,'K'), Tmax=(809.41,'K')), NASAPolynomial(coeffs=[3.34229,0.0183046,-1.36006e-05,5.06719e-09,-7.52189e-13,541543,-18.4768], Tmin=(809.41,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4508.82,'kJ/mol'), Cp0=(3.68177e-07,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1079.6832219636387 [kcal/mol] +Sf298: 11.252429934949363 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.0090465 1.59610482 12.81379904 +Ag 2.91490363 1.61907664 12.92677915 +Ag 5.76718348 1.59343787 12.81415071 +Ag 1.42182596 4.10903544 12.93401302 +Ag 4.3409047 4.10294913 12.82920813 +Ag 7.24870605 4.11411876 12.82505165 +Ag 2.89551641 6.62179534 12.84387027 +Ag 5.79326471 6.61457414 12.82625868 +Ag 8.68590148 6.5997108 12.92425399 +Ag 0.00448836 -0.11971527 15.34462191 +Ag 2.89014557 -0.10638528 15.38273578 +Ag 5.80769998 -0.13803182 15.37659425 +Ag 1.45713249 2.37812685 15.39087636 +Ag 4.29078722 2.37425721 15.63891364 +Ag 7.28627296 2.35234452 15.17515676 +Ag 2.89585 4.88677643 15.3045703 +Ag 5.78437576 4.94907483 15.247642 +Ag 8.69916377 4.91373822 15.63773957 +C 6.42335662 4.04404353 17.67287374 +C 7.45396826 4.96355247 17.44954242 +C 5.9672113 3.14180768 16.69710752 +H 5.87583237 4.07652077 18.62301984 +H 7.57835761 5.72602101 18.22160447 +""", +) + + +entry( + index = 120, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.609063,0.0223821,-2.95056e-05,2.15975e-08,-6.47888e-12,487853,4.35111], Tmin=(298.15,'K'), Tmax=(778.464,'K')), NASAPolynomial(coeffs=[2.8505,0.0108649,-7.3134e-06,2.59232e-09,-3.75471e-13,487504,-5.9012], Tmin=(778.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4056.43,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 971.3610567057386 [kcal/mol] +Sf298: 26.546122798416164 [cal/(mol-K)] +40 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.04246471 1.68950518 12.83501627 +Ag 2.86904873 1.68511485 12.83206173 +Ag 5.75849193 1.69468719 12.8690853 +Ag 1.40950818 4.20430988 12.83503077 +Ag 4.31326218 4.18879379 12.83071718 +Ag 7.21118234 4.19100842 12.83547083 +Ag 2.86225713 6.70192724 12.84072996 +Ag 5.76423224 6.7018609 12.83084993 +Ag 8.64670467 6.69718951 12.86912807 +Ag -0.1572015 0.0918572 15.38107766 +Ag 2.74313003 0.08610324 15.38181203 +Ag 5.63582009 0.08753241 15.37996804 +Ag 1.35114121 2.56106717 15.25842298 +Ag 4.19067772 2.5933087 15.38171166 +Ag 7.08656091 2.58941745 15.40548937 +Ag 2.73554759 5.10218304 15.38102997 +Ag 5.59608824 5.12332392 15.27568363 +Ag 8.53585935 5.09973926 15.40522516 +O 7.00537136 4.31070515 18.04534916 +C 7.91744769 3.78461217 17.17659338 +H 8.74280043 3.30724715 17.72035283 +H 7.2616179 4.16136025 18.97157409 + + The two lowest frequencies, 23.4 and 94.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 121, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.683,0.0420102,-3.41511e-05,1.58911e-08,-3.25174e-12,503771,14.5344], Tmin=(298.15,'K'), Tmax=(998.218,'K')), NASAPolynomial(coeffs=[0.809796,0.0320217,-1.91424e-05,5.86805e-09,-7.41625e-13,503273,2.5124], Tmin=(998.218,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4187.28,'kJ/mol'), Cp0=(8.31524,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1003.2674244282247 [kcal/mol] +Sf298: 31.95944293098633 [cal/(mol-K)] +45 +Ag -0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.14165549 1.76301349 12.83097006 +Ag 3.02525289 1.75294292 12.84071809 +Ag 5.93489179 1.75549884 12.84075501 +Ag 1.60252775 4.27662994 12.94182038 +Ag 4.47472351 4.26749463 12.84173108 +Ag 7.36549082 4.26728466 12.87555867 +Ag 3.02910533 6.75865673 12.84769957 +Ag 5.93140474 6.76582235 12.83866391 +Ag 8.82099493 6.76868481 12.85114355 +Ag 0.13791097 0.12348871 15.26921853 +Ag 3.04667078 0.09578978 15.38436391 +Ag 5.93810479 0.08823667 15.38189138 +Ag 1.59629986 2.60233759 15.39518175 +Ag 4.47715395 2.58213843 15.26833437 +Ag 7.38453311 2.59654381 15.37401424 +Ag 3.03398128 5.10718781 15.77075939 +Ag 5.94570074 5.11346215 15.39820876 +Ag 8.84167167 5.10781516 15.39062603 +C 4.87498109 4.43725731 18.37245443 +C 6.15047052 4.71842946 19.19565003 +C 4.70675026 5.39578126 17.22073958 +H 4.87047978 3.39223792 18.04655772 +H 4.00765466 4.5580404 19.04090627 +H 6.17274458 4.09226094 20.09144538 +H 6.1876018 5.76566272 19.50740366 +H 7.04489331 4.51257003 18.60174429 +H 4.71630161 6.42120324 17.60607746 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 122, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5253,0.0993398,-0.00010803,6.82545e-08,-1.81813e-11,-51377.9,50.3101], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[4.03612,0.0552375,-3.17469e-05,9.61139e-09,-1.2755e-12,-53036.2,5.54409], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00422196,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.24847035247791 [kcal/mol] +Sf298: 87.84384404087385 [cal/(mol-K)] +O 10.93917846 9.95022615 9.95022615 +O 13.53904348 10.31742907 10.31742907 +C 11.52503395 11.19883924 11.19883924 +C 13.89340073 11.99464792 11.99464792 +C 10.98138783 12.36034137 12.36034137 +C 15.39512034 11.86110475 11.86110475 +C 13.05065619 11.08053818 11.08053818 +H 11.3245001 11.40386931 11.40386931 +H 13.55791045 13.02743523 13.02743523 +H 13.63614566 11.76774469 11.76774469 +H 15.65275825 12.10029902 12.10029902 +H 15.94617409 12.53279882 12.53279882 +H 15.72627095 10.83915322 10.83915322 +H 9.89890805 12.43956061 12.43956061 +H 11.19302481 12.17845605 12.17845605 +H 11.42153744 13.31629749 13.31629749 +H 9.98134727 10.03199909 10.03199909 +""", +) + + +entry( + index = 123, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42914,0.0739708,-7.80683e-05,4.73489e-08,-1.20675e-11,-24453.7,44.0789], Tmin=(298.15,'K'), Tmax=(901.49,'K')), NASAPolynomial(coeffs=[2.86975,0.0415794,-2.41627e-05,7.47811e-09,-1.00866e-12,-25769.5,9.62411], Tmin=(901.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.296,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.88484913703538 [kcal/mol] +Sf298: 75.14905799995904 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 124, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6992,0.0566741,-8.39775e-05,6.85477e-08,-2.24335e-11,8805.1,32.2154], Tmin=(298.15,'K'), Tmax=(743.676,'K')), NASAPolynomial(coeffs=[5.05436,0.0203487,-1.07087e-05,2.86581e-09,-3.53287e-13,7800.62,1.63353], Tmin=(743.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.1994,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189562,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.267526236870122 [kcal/mol] +Sf298: 72.04716978836194 [cal/(mol-K)] +O 15.6793556 10.31420611 10.31420611 +N 12.16235143 10.88927724 10.88927724 +C 10.87546735 10.61802496 10.61802496 +C 13.20965108 10.43874531 10.43874531 +C 14.54165405 10.52880603 10.52880603 +H 10.94648884 10.05264911 10.05264911 +H 10.25847989 10.07902679 10.07902679 +H 10.38358225 11.57890104 11.57890104 +""", +) + + +entry( + index = 125, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.03087,0.0225207,-2.13737e-05,1.28696e-08,-3.61952e-12,516962,-4.54072], Tmin=(298.15,'K'), Tmax=(728.58,'K')), NASAPolynomial(coeffs=[1.9018,0.0177389,-1.15281e-05,3.86008e-09,-5.27835e-13,516835,-8.46659], Tmin=(728.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4299.36,'kJ/mol'), Cp0=(0.005977,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1029.5796251405188 [kcal/mol] +Sf298: 14.30943422816841 [cal/(mol-K)] +41 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.140517 1.75915982 12.84851468 +Ag 2.76305496 1.75917273 12.85226087 +Ag 5.65000298 1.75651917 12.83835701 +Ag 1.31003796 4.26219713 12.85028835 +Ag 4.2032934 4.26360449 12.83744242 +Ag 7.09919748 4.26396153 12.83723983 +Ag 2.75829463 6.77029303 12.85184886 +Ag 5.65293632 6.76383047 12.85178402 +Ag 8.54544192 6.7707901 12.84742046 +Ag -0.1389938 0.09918683 15.37728118 +Ag 2.75445711 0.10318478 15.37929782 +Ag 5.64803364 0.0919674 15.37892333 +Ag 1.31061286 2.60741943 15.37713125 +Ag 4.16937004 2.58725392 15.40059168 +Ag 7.1430253 2.58439594 15.38190336 +Ag 2.74676815 5.11700549 15.38273303 +Ag 5.65714732 5.1597746 15.39380665 +Ag 8.55576721 5.12305444 15.38060048 +C 5.7086307 3.44031393 18.1912804 +C 5.68017029 3.44393588 16.70078123 +H 4.92812717 4.0866177 18.61136506 +H 5.55288493 2.42993388 18.58919851 +H 6.67381753 3.79810757 18.57057826 +""", +) + + +entry( + index = 126, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 127, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.30623,0.0265486,-2.5357e-05,1.419e-08,-3.51177e-12,442770,4.33333], Tmin=(298.15,'K'), Tmax=(839.984,'K')), NASAPolynomial(coeffs=[2.74773,0.0196841,-1.30987e-05,4.46093e-09,-6.16156e-13,442528,-2.36971], Tmin=(839.984,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3682.07,'kJ/mol'), Cp0=(8.46362,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 882.5991158555127 [kcal/mol] +Sf298: 37.118737613864916 [cal/(mol-K)] +42 +Ag 0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.00642738 1.67647471 12.82175284 +Ag 2.89620244 1.67211571 12.80720879 +Ag 5.78885558 1.67167812 12.82161019 +Ag 1.442035 4.18052633 12.82159353 +Ag 4.3421333 4.1774711 12.82159589 +Ag 7.23501876 4.17706973 12.82502144 +Ag 2.89639414 6.68519054 12.81587546 +Ag 5.78996506 6.67526642 12.8216497 +Ag 8.68248635 6.67793685 12.82165651 +Ag 0.00184196 0.00071824 15.27225448 +Ag 2.89734264 0.01149707 15.27078093 +Ag 5.78961973 -0.00745109 15.26891279 +Ag 1.45883959 2.50347076 15.27071019 +Ag 4.31509769 2.49102687 15.26930911 +Ag 7.26391256 2.46693172 15.26682034 +Ag 2.88886068 5.01744255 15.26886237 +Ag 5.76900034 5.05652948 15.26680716 +Ag 8.69422466 5.01963662 15.27333499 +O 8.09842258 4.66612626 17.72707614 +O 6.18135822 3.56829034 17.0367306 +C 6.86108601 3.95852396 18.14438648 +H 7.17561867 3.0968949 18.75677466 +H 6.27678913 4.66690108 18.75561331 +H 8.59064628 4.95685026 18.50937766 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 128, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.39762,0.0460703,-4.9507e-05,3.26263e-08,-9.19464e-12,-29035.9,34.3717], Tmin=(298.15,'K'), Tmax=(827.802,'K')), NASAPolynomial(coeffs=[1.70495,0.0262439,-1.35764e-05,3.68607e-09,-4.53449e-13,-29715.1,15.355], Tmin=(827.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.319,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.80373535082376 [kcal/mol] +Sf298: 64.60936296657772 [cal/(mol-K)] +O 10.11996859 11.87051241 11.87051241 +C 11.07941932 10.82393405 10.82393405 +C 12.51092266 11.33996183 11.33996183 +H 10.82156556 10.26140789 10.26140789 +H 10.96353804 10.15035509 10.15035509 +H 12.78027766 11.88277681 11.88277681 +H 12.63525784 12.0119855 12.0119855 +H 13.20926238 10.50803224 10.50803224 +H 10.15334262 12.47790513 12.47790513 +""", +) + + +entry( + index = 129, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.50138,0.0422697,-2.98827e-05,1.17921e-08,-2.05499e-12,489136,15.0622], Tmin=(298.15,'K'), Tmax=(1073.75,'K')), NASAPolynomial(coeffs=[0.210676,0.0358924,-2.09744e-05,6.26163e-09,-7.67444e-13,488768,6.68061], Tmin=(1073.75,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4065.75,'kJ/mol'), Cp0=(8.33132,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 974.3751741392532 [kcal/mol] +Sf298: 35.52776212781278 [cal/(mol-K)] +46 +Ag -0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.02873988 1.65351666 12.82584498 +Ag 2.91177532 1.65374298 12.82998094 +Ag 5.80886122 1.64906218 12.82690876 +Ag 1.46940315 4.15040063 12.82169311 +Ag 4.37798166 4.16956589 12.84872393 +Ag 7.24771221 4.16428943 12.84578645 +Ag 2.91247441 6.66517577 12.82910149 +Ag 5.81100936 6.6448346 12.84116135 +Ag 8.70753689 6.66272159 12.83139941 +Ag 0.03881115 -0.07376845 15.27115828 +Ag 2.94477394 -0.07483447 15.28366746 +Ag 5.83810169 -0.08746163 15.38556447 +Ag 1.49599298 2.41364881 15.38400897 +Ag 4.38741483 2.42569346 15.28242615 +Ag 7.27962084 2.42457738 15.2769221 +Ag 2.93042659 4.93088309 15.28482742 +Ag 5.82926527 4.94554526 15.62711942 +Ag 8.73174844 4.93214065 15.28401165 +C 5.29773311 5.85551609 18.62717444 +C 5.40777939 5.65606549 20.15229628 +C 5.99133188 4.73764193 17.86652194 +H 4.23751045 5.9049184 18.35327314 +H 5.73333331 6.82574811 18.36326283 +H 4.93354977 4.72021907 20.46035004 +H 4.91690671 6.47678463 20.68357622 +H 6.45363307 5.62374055 20.46952182 +H 7.06607668 4.70112159 18.05374281 +H 5.55416731 3.75664944 18.06102221 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 130, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48895,0.0781915,-9.10951e-05,5.82623e-08,-1.52793e-11,-76629.5,45.5918], Tmin=(298.15,'K'), Tmax=(888.496,'K')), NASAPolynomial(coeffs=[4.32841,0.0384948,-2.40756e-05,7.97404e-09,-1.12906e-12,-78196.3,4.09585], Tmin=(888.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-639.03,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00292904,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.42054907645218 [kcal/mol] +Sf298: 79.00729184032552 [cal/(mol-K)] +O 11.37583759 10.3719597 10.3719597 +O 13.68151118 10.72888002 10.72888002 +O 14.21868777 12.9106949 12.9106949 +C 11.88379992 12.2724001 12.2724001 +C 11.02782027 11.03408048 11.03408048 +C 13.36982815 12.04661636 12.04661636 +H 11.52595771 12.77058596 12.77058596 +H 11.78438901 12.99705876 12.99705876 +H 11.07097453 10.34156233 10.34156233 +H 9.99025649 11.34911314 11.34911314 +H 12.20045544 9.89201063 9.89201063 +H 14.64443003 10.69685448 10.69685448 +""", +) + + +entry( + index = 131, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.643,0.074843,-8.92544e-05,6.10549e-08,-1.73768e-11,-44831.6,42.5501], Tmin=(298.15,'K'), Tmax=(824.999,'K')), NASAPolynomial(coeffs=[4.00063,0.0377837,-2.1875e-05,6.60782e-09,-8.77986e-13,-46092.8,7.14427], Tmin=(824.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.977,'kJ/mol'), Cp0=(0.000344725,'J/(mol*K)'), CpInf=(0.00293065,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.98469115570083 [kcal/mol] +Sf298: 80.76013226674979 [cal/(mol-K)] +O 13.41280984 12.92891052 12.92891052 +O 11.31419532 9.74242999 9.74242999 +C 11.90214776 11.85148771 11.85148771 +C 14.25570683 10.8872672 10.8872672 +C 13.22608263 11.97381165 11.97381165 +C 11.00965226 10.67732674 10.67732674 +H 12.09119436 11.76564287 11.76564287 +H 11.32328709 12.76992335 12.76992335 +H 13.89180452 9.97193104 9.97193104 +H 15.20057241 11.1854761 11.1854761 +H 14.39405098 10.6649005 10.6649005 +H 9.99246742 10.74165861 10.74165861 +""", +) + + +entry( + index = 132, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953089,0.0108749,-1.15987e-05,5.07737e-09,-6.27934e-13,495649,3.17424], Tmin=(298.15,'K'), Tmax=(938.788,'K')), NASAPolynomial(coeffs=[0.872443,0.00483824,-4.73595e-06,2.17999e-09,-3.82595e-13,495230,-5.92633], Tmin=(938.788,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4120.47,'kJ/mol'), Cp0=(1.95714e-35,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 985.1687742845604 [kcal/mol] +Sf298: 1.0207748969011592 [cal/(mol-K)] +37 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.0136043 1.67885783 12.83243703 +Ag 2.90785782 1.67884533 12.83240371 +Ag 5.78840339 1.67246911 12.82669673 +Ag 1.44713553 4.17688614 12.81585358 +Ag 4.34260437 4.17666477 12.8266956 +Ag 7.23421795 4.17667966 12.8267014 +Ag 2.89467585 6.68412692 12.81580577 +Ag 5.78840679 6.66811271 12.83242031 +Ag 8.6821268 6.68412236 12.81584909 +Ag 0.00092595 0.00051816 15.272388 +Ag 2.89342528 0.00054293 15.27238932 +Ag 5.78845177 -0.01104444 15.26863098 +Ag 1.44718011 2.5054939 15.27237391 +Ag 4.32676058 2.49804725 15.39777138 +Ag 7.25018916 2.49805569 15.39778817 +Ag 2.88465109 5.01846448 15.26863861 +Ag 5.78847635 5.02981585 15.39776508 +Ag 8.69224972 5.01846534 15.26864798 +H 5.78845415 3.34191924 16.3385871 +""", +) + + +entry( + index = 133, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.542902,0.0387088,-3.70319e-05,2.10178e-08,-5.24289e-12,470410,9.97525], Tmin=(298.15,'K'), Tmax=(854.864,'K')), NASAPolynomial(coeffs=[1.84282,0.0275459,-1.74451e-05,5.74323e-09,-7.75983e-13,470003,-1.16042], Tmin=(854.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3910.82,'kJ/mol'), Cp0=(8.32124,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 937.3249928219398 [kcal/mol] +Sf298: 33.67976371146452 [cal/(mol-K)] +44 +Ag -0.0 -0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01894177 1.69415475 12.83672435 +Ag 2.89329594 1.68351866 12.80987965 +Ag 5.79965109 1.69243986 12.83682982 +Ag 1.44294831 4.1922844 12.81738601 +Ag 4.33711707 4.19131564 12.81635461 +Ag 7.23253594 4.17663924 12.83959254 +Ag 2.89177196 6.69764214 12.81896219 +Ag 5.78675608 6.70060415 12.81086472 +Ag 8.6784834 6.69979721 12.81238023 +Ag -0.00729549 0.03064668 15.26832986 +Ag 2.88416205 0.0328511 15.2759184 +Ag 5.77820214 0.03277926 15.27111909 +Ag 1.44370354 2.53704108 15.26523773 +Ag 4.33310415 2.54106595 15.2717019 +Ag 7.22621458 2.53736147 15.62566313 +Ag 2.88162731 5.04838161 15.29330816 +Ag 5.77231332 5.0490158 15.264478 +Ag 8.67920661 5.05072012 15.26771495 +O 8.13936618 3.79945267 18.28930271 +C 7.37714014 1.4901569 18.63445161 +C 7.2077884 2.81728981 17.93124602 +H 6.56305245 0.81283051 18.36952142 +H 7.35508538 1.65177724 19.72248702 +H 8.32047515 0.99735309 18.38561385 +H 6.22139326 3.2564212 18.06343445 +H 9.02831332 3.41117378 18.29765668 + + The two lowest frequencies, 0.0 and 76.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 134, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.18872,0.0198755,-3.29231e-05,2.77124e-08,-9.15274e-12,500388,1.97614], Tmin=(298.15,'K'), Tmax=(732.633,'K')), NASAPolynomial(coeffs=[3.7535,0.0058724,-4.25292e-06,1.62374e-09,-2.50353e-13,500013,-9.59951], Tmin=(732.633,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4161.06,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 996.35582374834 [kcal/mol] +Sf298: 26.699800826995002 [cal/(mol-K)] +39 +Ag -0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag 0.11608704 1.76395733 12.85058014 +Ag 3.0253405 1.76215032 12.85202925 +Ag 5.91381881 1.76510631 12.85208017 +Ag 1.57090454 4.2613109 12.84237026 +Ag 4.47005255 4.2623458 12.84549694 +Ag 7.35279156 4.26088887 12.85800833 +Ag 3.02103881 6.77237398 12.84127989 +Ag 5.91285258 6.76392544 12.86332328 +Ag 8.80385159 6.77250764 12.84429887 +Ag 0.02384815 0.15973171 15.36611564 +Ag 2.91046384 0.17116627 15.37700689 +Ag 5.80149093 0.15933075 15.36417999 +Ag 1.47375817 2.67459531 15.37454769 +Ag 4.28983915 2.65090361 15.37865471 +Ag 7.36542053 2.61109021 15.38414381 +Ag 2.88864248 5.19323671 15.36965213 +Ag 5.79664339 5.24591826 15.37543398 +Ag 8.7009568 5.18798725 15.36827326 +O 5.82748614 3.64204648 18.12844926 +N 5.84673109 3.51325112 16.73398282 +H 5.95033449 2.74277552 18.48264049 + + The two lowest frequencies, 86.3 and 93.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 135, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50046,0.0507216,-6.33191e-05,4.40957e-08,-1.2548e-11,-55853.6,35.7725], Tmin=(298.15,'K'), Tmax=(833.08,'K')), NASAPolynomial(coeffs=[3.26198,0.0230547,-1.35055e-05,4.23447e-09,-5.8646e-13,-56813.8,9.02413], Tmin=(833.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.94683452432803 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 136, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 137, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.18341,0.00960999,-2.25393e-05,2.69675e-08,-1.2141e-11,503698,-13.9157], Tmin=(298.15,'K'), Tmax=(649.499,'K')), NASAPolynomial(coeffs=[4.03999,0.00232766,-1.08588e-06,1.89484e-10,-2.53324e-15,503629,-17.3527], Tmin=(649.499,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4190.27,'kJ/mol'), Cp0=(0.00193904,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1003.3844661097335 [kcal/mol] +Sf298: 12.514250030061014 [cal/(mol-K)] +38 +Ag 0.0 0.0 8.0 +Ag 2.89418806 0.0 8.0 +Ag 5.78837611 0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01312681 1.67853724 12.83090452 +Ag 2.90729648 1.67853249 12.83087416 +Ag 5.78838664 1.67418946 12.8297045 +Ag 1.44710534 4.17745448 12.81182526 +Ag 4.3440632 4.17578737 12.82969538 +Ag 7.23267941 4.17577534 12.82969829 +Ag 2.89413778 6.6838068 12.81182324 +Ag 5.78837778 6.66869875 12.83085223 +Ag 8.6826223 6.68381229 12.81182073 +Ag -0.0009861 -0.00054776 15.26905672 +Ag 2.89513143 -0.0005501 15.26910191 +Ag 5.78836937 -0.01542393 15.26359587 +Ag 1.44704401 2.50757427 15.26910651 +Ag 4.31561818 2.49165721 15.37415308 +Ag 7.26109813 2.49163424 15.37432049 +Ag 2.8807983 5.02060552 15.26358293 +Ag 5.78836223 5.04249027 15.37413126 +Ag 8.6959203 5.02058007 15.26359195 +N 5.78815822 3.34189486 18.19407056 +C 5.78835217 3.34193051 17.01616836 +""", +) + + +entry( + index = 138, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.729352,0.0389198,-2.43554e-05,7.86679e-09,-1.0352e-12,488841,11.1272], Tmin=(298.15,'K'), Tmax=(1128.38,'K')), NASAPolynomial(coeffs=[0.470338,0.0352516,-2.02562e-05,5.9041e-09,-7.0208e-13,488533,5.02961], Tmin=(1128.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4063.84,'kJ/mol'), Cp0=(8.38349,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ag,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 974.0328007448097 [kcal/mol] +Sf298: 34.887539444742536 [cal/(mol-K)] +46 +Ag 0.0 0.0 8.0 +Ag 2.89418806 -0.0 8.0 +Ag 5.78837611 -0.0 8.0 +Ag 1.44709403 2.50644038 8.0 +Ag 4.34128208 2.50644038 8.0 +Ag 7.23547014 2.50644038 8.0 +Ag 2.89418806 5.01288076 8.0 +Ag 5.78837611 5.01288076 8.0 +Ag 8.68256417 5.01288076 8.0 +Ag 1.44709403 0.83548013 10.36309465 +Ag 4.34128208 0.83548013 10.36309465 +Ag 7.23547014 0.83548013 10.36309465 +Ag 2.89418806 3.34192051 10.36309465 +Ag 5.78837611 3.34192051 10.36309465 +Ag 8.68256417 3.34192051 10.36309465 +Ag 4.34128208 5.84836089 10.36309465 +Ag 7.23547014 5.84836089 10.36309465 +Ag 10.12965819 5.84836089 10.36309465 +Ag -0.01954388 1.68485671 12.84465961 +Ag 2.89212583 1.67415467 12.81090304 +Ag 5.80283887 1.68391684 12.84057411 +Ag 1.44852016 4.18320089 12.82462011 +Ag 4.33674187 4.18371761 12.8224184 +Ag 7.23314741 4.16665143 12.83691945 +Ag 2.892251 6.68309245 12.8228641 +Ag 5.78645486 6.68878258 12.81160722 +Ag 8.67937986 6.69005779 12.81220896 +Ag -0.00581923 0.00593663 15.27044133 +Ag 2.88763755 0.00834441 15.27325731 +Ag 5.78576122 0.00169679 15.25963707 +Ag 1.44747015 2.51301286 15.26840661 +Ag 4.32995821 2.51840156 15.26450922 +Ag 7.2262585 2.52361675 15.64122894 +Ag 2.88982393 5.0235768 15.37708593 +Ag 5.77877033 5.02505788 15.2683723 +Ag 8.68227717 5.02602993 15.26385896 +C 8.38488535 3.12846754 18.51315078 +C 6.4428572 1.48951718 18.51005436 +C 7.04065075 2.75276783 17.91458346 +H 8.28323424 3.21076023 19.60834172 +H 8.75565979 4.08927068 18.1486367 +H 9.15393326 2.37284719 18.32312854 +H 7.07025392 0.60899723 18.34103654 +H 6.35223161 1.61155902 19.60261484 +H 5.44330563 1.27367505 18.12549166 +H 6.33680052 3.58469398 17.98467484 + + The two lowest frequencies, 0.0 and 47.0 cm-1, where replaced by the 2D gas model.""", +) + diff --git a/input/thermo/libraries/Incite_Cu111_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Cu111_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..39ae635d30 --- /dev/null +++ b/input/thermo/libraries/Incite_Cu111_foundation_BEEF_vdW.py @@ -0,0 +1,7444 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Cu111_foundation_BEEF_vdW" +shortDesc = u"INCITE Cu111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Cu111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Cu", + facet = "fcc111", +) + +entry( + index = 0, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831888 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 1, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64747,0.0654959,-7.34031e-05,4.69245e-08,-1.25121e-11,-57656,41.8527], Tmin=(298.15,'K'), Tmax=(870.741,'K')), NASAPolynomial(coeffs=[3.0461,0.0347434,-2.04203e-05,6.35436e-09,-8.62553e-13,-58821.6,10.4873], Tmin=(870.741,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.869,'kJ/mol'), Cp0=(0.000344762,'J/(mol*K)'), CpInf=(0.00267104,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.0699074919608 [kcal/mol] +Sf298: 74.9583582361574 [cal/(mol-K)] +O 14.1651939 10.3972271 10.3972271 +O 13.83007013 12.63336942 12.63336942 +C 12.12725384 11.11432902 11.11432902 +C 10.9657828 11.22833288 11.22833288 +C 13.44192989 11.49902618 11.49902618 +H 12.19006461 10.09790141 10.09790141 +H 11.96053361 11.80224688 11.80224688 +H 11.09707476 10.53724897 10.53724897 +H 10.89520461 12.24219165 12.24219165 +H 10.02308436 10.98693742 10.98693742 +H 14.97669799 10.72748204 10.72748204 +""", +) + + +entry( + index = 2, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.27927,0.0857958,-9.35552e-05,5.6712e-08,-1.42228e-11,-43871.8,48.1451], Tmin=(298.15,'K'), Tmax=(918.87,'K')), NASAPolynomial(coeffs=[3.95361,0.0456029,-2.79416e-05,9.10672e-09,-1.27044e-12,-45568.5,4.38315], Tmin=(918.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.192,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.16939077346515 [kcal/mol] +Sf298: 79.39677820308427 [cal/(mol-K)] +O 14.08283983 12.59288283 12.59288283 +O 11.51121428 13.23807372 13.23807372 +C 12.43159644 10.98616971 10.98616971 +C 13.90109547 11.38681334 11.38681334 +C 11.4837481 11.9226991 11.9226991 +C 10.62336714 11.53374343 11.53374343 +H 12.31662775 9.98402459 9.98402459 +H 12.17102816 10.9302398 10.9302398 +H 14.53568799 10.58789842 10.58789842 +H 14.18057936 11.57241585 11.57241585 +H 10.57242754 10.49856851 10.49856851 +H 9.95465615 12.24176964 12.24176964 +H 14.95863987 12.95657856 12.95657856 +H 12.31205436 13.37782071 13.37782071 +""", +) + + +entry( + index = 3, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46375,0.0740133,-7.31879e-05,4.28974e-08,-1.07942e-11,3959.54,45.4926], Tmin=(298.15,'K'), Tmax=(901.706,'K')), NASAPolynomial(coeffs=[2.03404,0.0451888,-2.52377e-05,7.44588e-09,-9.6518e-13,2787.72,14.8169], Tmin=(901.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.630702606139971 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 4, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.459151,0.0179546,-1.09689e-05,3.15684e-09,-2.85354e-13,-272.755,5.07244], Tmin=(298.15,'K'), Tmax=(1029.83,'K')), NASAPolynomial(coeffs=[0.871649,0.0168558,-1.01018e-05,3.07019e-09,-3.79553e-13,-384.412,2.94064], Tmin=(1029.83,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-2.36899,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.1339462324859948 [kcal/mol] +Sf298: 24.99703488560438 [cal/(mol-K)] +41 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02075324 1.48491792 12.2270791 +Cu 2.58381376 1.48240807 12.22937154 +Cu 5.13526885 1.48513901 12.22175263 +Cu 1.28192843 3.68823927 12.20471505 +Cu 3.85853813 3.69593716 12.21670593 +Cu 6.41201046 3.69650779 12.2161656 +Cu 2.56977448 5.92732769 12.20371104 +Cu 5.13441607 5.90832403 12.22371913 +Cu 7.69989611 5.92572304 12.20611581 +Cu -0.02743077 -0.03952112 14.31022793 +Cu 2.55439036 -0.04546823 14.31251208 +Cu 5.11967115 -0.06418875 14.30620021 +Cu 1.27558647 2.16204787 14.31332258 +Cu 3.79773519 2.16878579 14.42008274 +Cu 6.45315609 2.16290654 14.41400452 +Cu 2.52666831 4.41290733 14.30553331 +Cu 5.11532052 4.48306667 14.39602004 +Cu 7.71244583 4.40040676 14.30747917 +N 5.13192328 2.95603885 15.5777679 +C 5.14216014 2.98141368 17.04080931 +H 6.03047718 3.49951394 17.42068362 +H 4.25908913 3.49912202 17.43282436 +H 5.1458224 1.9657382 17.45269694 + + The two lowest frequencies, 0.0 and 26.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 5, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48359,0.0854417,-8.08574e-05,4.44994e-08,-1.05223e-11,2027.71,49.0703], Tmin=(298.15,'K'), Tmax=(944.576,'K')), NASAPolynomial(coeffs=[1.92598,0.0540646,-3.10304e-05,9.33248e-09,-1.21479e-12,627.919,13.7459], Tmin=(944.576,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.2109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396425,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.06831532927602 [kcal/mol] +Sf298: 79.63335950905187 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 6, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82264,0.0856627,-9.22761e-05,5.79861e-08,-1.53777e-11,-25151.4,47.6591], Tmin=(298.15,'K'), Tmax=(871.049,'K')), NASAPolynomial(coeffs=[3.39949,0.0478993,-2.72346e-05,8.19777e-09,-1.08562e-12,-26583.6,9.12858], Tmin=(871.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.43155,0.0768894,-8.83227e-05,5.60662e-08,-1.46505e-11,-49286.1,43.9529], Tmin=(298.15,'K'), Tmax=(889.521,'K')), NASAPolynomial(coeffs=[4.04609,0.0387652,-2.40304e-05,7.87867e-09,-1.10664e-12,-50794.2,4.04615], Tmin=(889.521,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.671,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292971,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.12378836717468 [kcal/mol] +Sf298: 75.83771275398595 [cal/(mol-K)] +O 13.43021429 10.23344585 10.23344585 +O 14.09440159 12.33412692 12.33412692 +C 10.76840725 10.81488313 10.81488313 +C 11.7410347 11.89880881 11.89880881 +C 13.19285418 11.56308863 11.56308863 +C 11.37507979 13.16515046 13.16515046 +H 11.02205363 10.38803656 10.38803656 +H 10.78804985 9.98891618 9.98891618 +H 9.75388909 11.21080988 11.21080988 +H 12.10538311 13.91624979 13.91624979 +H 10.33851912 13.4678915 13.4678915 +H 14.39022405 10.11011025 10.11011025 +""", +) + + +entry( + index = 8, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.4261,0.0148015,-2.1723e-05,1.89163e-08,-6.92087e-12,14551.8,-10.4166], Tmin=(298.15,'K'), Tmax=(639.902,'K')), NASAPolynomial(coeffs=[3.54121,0.00783088,-5.38266e-06,1.89209e-09,-2.69631e-13,14409.1,-15.2985], Tmin=(639.902,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.694,'kJ/mol'), Cp0=(1.48917,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.346968683801855 [kcal/mol] +Sf298: 13.9198033939903 [cal/(mol-K)] +39 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00230681 1.46001085 12.20343407 +Cu 2.57066026 1.45261452 12.19637891 +Cu 5.13845497 1.45907953 12.20123412 +Cu 1.27345511 3.68756518 12.23659486 +Cu 3.86590597 3.68897221 12.2304459 +Cu 6.42486556 3.68873781 12.23179289 +Cu 2.57114217 5.89916459 12.20405853 +Cu 5.14387826 5.890656 12.21967591 +Cu 7.70844213 5.88924591 12.22069912 +Cu 0.00257026 -0.06858341 14.30381936 +Cu 2.58148199 -0.03279642 14.29219006 +Cu 5.15351698 -0.06329142 14.3046155 +Cu 1.29029979 2.14961522 14.30835161 +Cu 3.85456404 2.15317926 14.30531595 +Cu 6.42621957 2.11207236 14.29480086 +Cu 2.57586116 4.38274876 14.32215185 +Cu 5.10002262 4.38200522 14.40473325 +Cu 7.76651098 4.38774572 14.41231412 +N 6.50746566 4.51729107 17.09926351 +N 6.43945953 4.48018858 15.86422863 +H 5.56418559 4.53768849 17.54108371 +""", +) + + +entry( + index = 9, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.3547,0.022604,-4.72224e-05,4.93138e-08,-1.98151e-11,7839.4,-10.7878], Tmin=(298.15,'K'), Tmax=(616.257,'K')), NASAPolynomial(coeffs=[5.19891,0.00414251,-2.2856e-06,7.00465e-10,-9.35981e-14,7488.86,-23.1326], Tmin=(616.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(67.2361,'kJ/mol'), Cp0=(0.00528415,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.314329963537865 [kcal/mol] +Sf298: 15.226556432547397 [cal/(mol-K)] +39 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01308431 1.44532846 12.23501633 +Cu 2.58040233 1.44393447 12.23202865 +Cu 5.13777153 1.44200383 12.22160803 +Cu 1.28335535 3.65965676 12.20666284 +Cu 3.85925895 3.6567507 12.22633848 +Cu 6.41785492 3.65745918 12.2250505 +Cu 2.56935175 5.88647321 12.20600464 +Cu 5.1376625 5.87182269 12.22125873 +Cu 7.70655482 5.88629924 12.20689599 +Cu 0.00020593 -0.07528082 14.32041485 +Cu 2.56801105 -0.07490328 14.31714159 +Cu 5.13828576 -0.08994576 14.31023983 +Cu 1.28567411 2.15180471 14.31948076 +Cu 3.85281073 2.14742329 14.41328012 +Cu 6.42473767 2.1383732 14.41231738 +Cu 2.55949312 4.38364044 14.31037835 +Cu 5.13523036 4.38778951 14.41047696 +Cu 7.72370068 4.38549413 14.30664743 +N 5.17742823 2.83721493 17.07669573 +C 5.19462232 2.8756168 15.85750224 +H 4.96069113 3.5268952 17.78439147 +""", +) + + +entry( + index = 10, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08464,0.0454793,-4.83193e-05,2.96273e-08,-7.74951e-12,-25131.9,7.49793], Tmin=(298.15,'K'), Tmax=(849.549,'K')), NASAPolynomial(coeffs=[1.51009,0.0285538,-1.84346e-05,6.17568e-09,-8.48272e-13,-25742.6,-9.25845], Tmin=(849.549,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.616,'kJ/mol'), Cp0=(6.33465e-05,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.90194295158847 [kcal/mol] +Sf298: 14.456833500773492 [cal/(mol-K)] +44 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00083175 1.48590996 12.22725829 +Cu 2.57994358 1.47693779 12.19244613 +Cu 5.17022898 1.48726294 12.22068761 +Cu 1.2919936 3.6989474 12.20131099 +Cu 3.88481142 3.70831871 12.22060376 +Cu 6.42919656 3.68856592 12.26941774 +Cu 2.58601764 5.93492897 12.20358524 +Cu 5.15605233 5.90935971 12.22901094 +Cu 7.71915225 5.9245402 12.20648725 +Cu 0.05067498 -0.03511081 14.2907171 +Cu 2.62879127 -0.02104378 14.30058381 +Cu 5.18997616 -0.04003858 14.29987957 +Cu 1.35063589 2.19454278 14.29677059 +Cu 3.89350515 2.18085671 14.27566636 +Cu 6.49040778 2.18506889 14.51669294 +Cu 2.61694413 4.41883859 14.2963559 +Cu 5.18620723 4.42518589 14.40918747 +Cu 7.77816548 4.42704398 14.30763459 +O 5.30973966 4.29673154 16.65082024 +C 5.46773661 2.95539944 17.240757 +C 6.61830364 2.24760598 16.57442914 +H 4.53065716 2.40045361 17.11714094 +H 5.64507487 3.11193158 18.31345853 +H 7.57288357 2.68199556 16.88433163 +H 6.61510338 1.19780736 16.88359382 +H 4.56900992 4.74669042 17.08484142 +""", +) + + +entry( + index = 11, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.18303,0.0239428,-4.09734e-05,3.55765e-08,-1.21282e-11,-10122.1,-4.82232], Tmin=(298.15,'K'), Tmax=(710.249,'K')), NASAPolynomial(coeffs=[4.19142,0.00700005,-5.19125e-06,1.98988e-09,-3.06069e-13,-10549.5,-18.3068], Tmin=(710.249,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-82.927,'kJ/mol'), Cp0=(1.70747,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.89179268473859 [kcal/mol] +Sf298: 14.949932779779017 [cal/(mol-K)] +39 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02069286 1.49114042 12.21712864 +Cu 2.53323853 1.49247999 12.22190353 +Cu 5.12752374 1.48520399 12.22419548 +Cu 1.25842365 3.70754903 12.21290774 +Cu 3.83556368 3.70528131 12.21173068 +Cu 6.41412014 3.70356258 12.21858096 +Cu 2.54938637 5.9321884 12.21179286 +Cu 5.12276761 5.93324947 12.20763832 +Cu 7.69049605 5.91886027 12.22213401 +Cu -0.06005665 -0.03807762 14.31787191 +Cu 2.51056218 -0.0309675 14.31626419 +Cu 5.07132271 -0.03308046 14.3205524 +Cu 1.24807667 2.18845145 14.40752095 +Cu 3.78843979 2.19090668 14.31947997 +Cu 6.31831147 2.16828487 14.40465938 +Cu 2.51826206 4.42829968 14.32064539 +Cu 5.07193266 4.42511285 14.31829542 +Cu 7.65425609 4.44114709 14.42287073 +O 7.68733282 2.93089849 16.9913961 +C 7.60448714 2.89990895 15.65394257 +H 6.94140033 2.46220791 17.40661632 +""", +) + + +entry( + index = 12, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27034,0.0464275,-5.82724e-05,3.90057e-08,-1.06249e-11,16220.4,7.77435], Tmin=(298.15,'K'), Tmax=(851.185,'K')), NASAPolynomial(coeffs=[2.88277,0.0222109,-1.55961e-05,5.58018e-09,-8.07406e-13,15343.1,-16.256], Tmin=(851.185,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.099,'kJ/mol'), Cp0=(0.000412409,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.106742244663394 [kcal/mol] +Sf298: 12.740207682059912 [cal/(mol-K)] +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01209889 1.43029371 12.22510817 +Cu 2.58437595 1.42485817 12.22087492 +Cu 5.13974356 1.42415401 12.2454263 +Cu 1.28142889 3.64839115 12.2033868 +Cu 3.85605403 3.64818928 12.20376923 +Cu 6.42225735 3.63394444 12.22182932 +Cu 2.57142884 5.8745257 12.20264158 +Cu 5.11859357 5.85963111 12.2469323 +Cu 7.71643725 5.8966272 12.22174177 +Cu -0.01768117 -0.0622869 14.37071218 +Cu 2.55413799 -0.08840016 14.31099686 +Cu 5.1307415 -0.13640656 14.37614663 +Cu 1.30433783 2.15006142 14.29728656 +Cu 3.80968286 2.16072279 14.37899331 +Cu 6.50357288 2.1893862 14.43187568 +Cu 2.55296004 4.35803514 14.27845249 +Cu 5.14587743 4.34213951 14.37060089 +Cu 7.71760205 4.38594287 14.29594172 +C 5.78066747 1.73360969 16.53783247 +C 4.95389801 2.71292591 15.9240315 +C 6.21054912 0.5282933 15.92382584 +H 6.15849108 1.95289677 17.54184054 +H 4.76735038 3.56995244 16.57943421 +H 6.85338407 -0.06738662 16.5813484 +""", +) + + +entry( + index = 13, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.11718,0.00776912,-1.12495e-05,9.15542e-09,-3.16347e-12,-7011.45,-13.8483], Tmin=(298.15,'K'), Tmax=(656.308,'K')), NASAPolynomial(coeffs=[3.66432,0.00443445,-3.62802e-06,1.4136e-09,-2.14449e-13,-7083.26,-16.2576], Tmin=(656.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.2559,'kJ/mol'), Cp0=(0.000277719,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.566004826569088 [kcal/mol] +Sf298: 11.527247000788037 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05634437 1.52545147 12.21901478 +Cu 2.64206409 1.52540576 12.22089607 +Cu 5.20061453 1.5309534 12.22165858 +Cu 1.34906374 3.74264598 12.19998486 +Cu 3.9261384 3.73841812 12.22165309 +Cu 6.47955023 3.74099327 12.21601294 +Cu 2.63462632 5.97139889 12.20166111 +Cu 5.20332143 5.96150956 12.21902734 +Cu 7.76982247 5.97246763 12.19997583 +Cu 0.10947301 0.06319662 14.31386947 +Cu 2.67650464 0.06321113 14.3168901 +Cu 5.24188693 0.04752178 14.30106289 +Cu 1.39296011 2.286299 14.31689497 +Cu 3.92336683 2.26518145 14.40347475 +Cu 6.56866532 2.26788512 14.37618688 +Cu 2.66205276 4.51581092 14.30104814 +Cu 5.24834097 4.55474732 14.37623723 +Cu 7.83196387 4.5218035 14.29943204 +O 5.27402113 3.04490093 16.93558853 +N 5.26288747 3.03855261 15.71583483 +""", +) + + +entry( + index = 14, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 15, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.10951,0.0359281,-3.9359e-05,2.34573e-08,-5.78363e-12,-9381.15,11.3331], Tmin=(298.15,'K'), Tmax=(914.36,'K')), NASAPolynomial(coeffs=[2.46718,0.0202813,-1.36906e-05,4.74225e-09,-6.6666e-13,-10035.2,-5.60216], Tmin=(914.36,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.9223,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.732613741692425 [kcal/mol] +Sf298: 28.151879391180948 [cal/(mol-K)] +42 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00203254 1.50158508 12.21390546 +Cu 2.59620391 1.50892076 12.22957986 +Cu 5.14423469 1.50295729 12.20939915 +Cu 1.28761574 3.72148965 12.22119544 +Cu 3.86120654 3.71696441 12.21145258 +Cu 6.4247217 3.72117117 12.20529095 +Cu 2.57431572 5.94846089 12.21311856 +Cu 5.14150038 5.94086757 12.21347487 +Cu 7.7102973 5.94890382 12.21904389 +Cu 0.01787358 0.06051095 14.31532723 +Cu 2.57886006 0.06943906 14.3205945 +Cu 5.14574405 0.05861913 14.32728612 +Cu 1.3142386 2.2780242 14.32130385 +Cu 3.85497648 2.28936949 14.47009755 +Cu 6.48014481 2.25882778 14.35733859 +Cu 2.56524956 4.52111022 14.32358494 +Cu 5.14637034 4.54862873 14.3657166 +Cu 7.71698992 4.51316058 14.34766337 +O 6.84864554 3.17210539 17.40232726 +C 5.43039499 3.14955166 17.083716 +C 5.23575844 3.05226049 15.61000279 +H 4.95172164 2.29104947 17.57979407 +H 4.95026195 4.06347739 17.46693075 +H 6.93430076 3.28417682 18.36073515 + + The two lowest frequencies, 0.0 and 38.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 16, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 17, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.621861,0.0250793,-2.64849e-05,1.85609e-08,-5.81534e-12,1569.39,5.68142], Tmin=(298.15,'K'), Tmax=(717.233,'K')), NASAPolynomial(coeffs=[2.05791,0.0170701,-9.73419e-06,2.99052e-09,-3.87893e-13,1363.4,-0.76934], Tmin=(717.233,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.266,'kJ/mol'), Cp0=(8.39589,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.302876952999723 [kcal/mol] +Sf298: 31.14771929405989 [cal/(mol-K)] +42 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0110689 1.45880598 12.24870514 +Cu 2.57059722 1.44266185 12.19370909 +Cu 5.15848097 1.46094865 12.25009229 +Cu 1.28649091 3.67087852 12.20495649 +Cu 3.85593689 3.67585331 12.2040139 +Cu 6.42635723 3.66172312 12.2305249 +Cu 2.56979618 5.90319057 12.21316558 +Cu 5.1410268 5.90199379 12.20005927 +Cu 7.70929876 5.90506312 12.20077072 +Cu 0.00730273 -0.08709983 14.30630641 +Cu 2.56961043 -0.07412745 14.3130939 +Cu 5.13441983 -0.08174936 14.31351917 +Cu 1.30477932 2.15502321 14.30064495 +Cu 3.83764652 2.15556985 14.28866001 +Cu 6.42417817 2.15054342 14.50461399 +Cu 2.57302058 4.37555835 14.31685864 +Cu 5.13386886 4.38642046 14.29765781 +Cu 7.72523198 4.3908833 14.29054071 +N 6.54331216 2.26532261 16.71912609 +N 5.37674149 1.8963356 17.51183754 +H 6.83036986 3.22943878 16.8936973 +H 7.30824547 1.66479971 17.01804921 +H 4.56150549 2.07905295 16.92898904 +H 5.31182196 2.51487017 18.31859547 + + The two lowest frequencies, 0.0 and 43.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.520342,0.0317749,-1.97829e-05,5.65946e-09,-4.47507e-13,-37087.5,-3.46636], Tmin=(298.15,'K'), Tmax=(1010.43,'K')), NASAPolynomial(coeffs=[1.41224,0.0293878,-1.79371e-05,5.56182e-09,-7.00508e-13,-37326.2,-8.06744], Tmin=(1010.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-307.619,'kJ/mol'), Cp0=(6.59397e-05,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.91377839636623 [kcal/mol] +Sf298: 16.171126548265235 [cal/(mol-K)] +44 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04708183 1.51587645 12.21426442 +Cu 2.64063158 1.52109169 12.22324193 +Cu 5.19294441 1.51964526 12.22483255 +Cu 1.33843373 3.73328826 12.19977748 +Cu 3.91653885 3.73261238 12.23389903 +Cu 6.46982797 3.73430752 12.22265839 +Cu 2.62639849 5.9642906 12.19987058 +Cu 5.19153467 5.94912791 12.22277148 +Cu 7.75638999 5.96512028 12.19852741 +Cu 0.07495477 0.02995561 14.30786351 +Cu 2.6428896 0.03990697 14.31197465 +Cu 5.21120822 0.01131032 14.29412978 +Cu 1.37272642 2.26657832 14.30864186 +Cu 3.88637048 2.22220467 14.38755015 +Cu 6.58633419 2.22018852 14.33786731 +Cu 2.63076151 4.4952013 14.29855133 +Cu 5.22906795 4.5535814 14.37248476 +Cu 7.81309021 4.50622829 14.29231348 +O 5.28763066 2.98190722 15.69942569 +C 5.46450725 2.93151444 17.1309224 +C 4.33736976 3.64753981 17.85285015 +H 5.51145412 1.87700877 17.4320032 +H 6.43079103 3.39445395 17.36932452 +H 4.2959819 4.70098591 17.56103916 +H 3.37250238 3.1872234 17.62103123 +H 4.49038285 3.5966321 18.93440419 +""", +) + + +entry( + index = 19, + label = "1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.48599,0.0334639,-1.45247e-05,-1.2393e-09,2.09428e-12,-53049.2,2.65148], Tmin=(298.15,'K'), Tmax=(889.374,'K')), NASAPolynomial(coeffs=[1.224,0.0364748,-2.26933e-05,7.20057e-09,-9.29365e-13,-53075.1,3.47729], Tmin=(889.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-440.409,'kJ/mol'), Cp0=(8.32345,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.84452316388294 [kcal/mol] +Sf298: 40.614216192647106 [cal/(mol-K)] +46 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00613229 1.43775755 12.2344454 +Cu 2.56913431 1.43057457 12.21032095 +Cu 5.14477168 1.43845532 12.23369616 +Cu 1.28545236 3.65578356 12.20928035 +Cu 3.85366105 3.65596469 12.21003316 +Cu 6.42222299 3.64949813 12.22255754 +Cu 2.56919708 5.88339982 12.21225239 +Cu 5.13879162 5.88510982 12.20700931 +Cu 7.70816953 5.8883192 12.20451148 +Cu 0.00063936 -0.07891376 14.31685549 +Cu 2.56924249 -0.07596425 14.31792023 +Cu 5.13744276 -0.07492146 14.31832844 +Cu 1.29204688 2.15258459 14.3149424 +Cu 3.84761287 2.15274034 14.31681956 +Cu 6.42125183 2.15462524 14.39655155 +Cu 2.57063586 4.3776397 14.3159169 +Cu 5.13329395 4.38496856 14.30471919 +Cu 7.71608228 4.39002163 14.28950694 +O 7.07358511 2.58512065 19.19315785 +O 6.71688597 2.64178814 16.93374045 +C 6.27175575 2.06471474 18.14382735 +C 6.58662443 2.24524042 20.49361925 +H 5.21015683 2.29564683 18.3331782 +H 6.40585019 0.98087134 18.03204873 +H 7.26130482 2.71303441 21.20841282 +H 6.58776682 1.15956498 20.65125072 +H 5.56898202 2.62632915 20.64959792 +H 6.61336459 3.60501298 17.00168754 + + The two lowest frequencies, 0.0 and 66.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 20, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71121,0.0381499,-3.0657e-05,1.36218e-08,-2.59625e-12,5866.54,14.113], Tmin=(298.15,'K'), Tmax=(1091.06,'K')), NASAPolynomial(coeffs=[1.09158,0.0278751,-1.6532e-05,4.9915e-09,-6.18868e-13,5254.9,0.346738], Tmin=(1091.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(47.3202,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.524403100855395 [kcal/mol] +Sf298: 28.78780634084972 [cal/(mol-K)] +44 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00384975 1.49577317 12.2247108 +Cu 2.59598751 1.49655418 12.21623136 +Cu 5.15500542 1.49362647 12.20876485 +Cu 1.29954179 3.71351792 12.21391694 +Cu 3.87269962 3.71309709 12.20749791 +Cu 6.43095057 3.71112688 12.21384419 +Cu 2.58641658 5.94238599 12.21466912 +Cu 5.15394414 5.93030219 12.22199725 +Cu 7.7211967 5.94028559 12.21411479 +Cu 0.06058214 0.03039566 14.32196686 +Cu 2.62174801 0.02156057 14.32097545 +Cu 5.19672688 0.01030398 14.33361844 +Cu 1.33776061 2.2468784 14.31796491 +Cu 3.87974083 2.22060624 14.37808135 +Cu 6.49401189 2.23957787 14.42220031 +Cu 2.62145914 4.48061706 14.32868608 +Cu 5.18807745 4.49788171 14.40585429 +Cu 7.77073987 4.47768946 14.32706189 +C 5.14145266 3.0163648 17.12312541 +C 3.73795293 3.06362501 17.7594673 +C 5.149308 2.97779281 15.62788032 +H 5.67690459 2.13652726 17.50806685 +H 5.71589746 3.88981095 17.46200651 +H 3.82103808 3.12110768 18.84805653 +H 3.16174293 2.17205995 17.49993611 +H 3.18635517 3.93976425 17.40715655 + + The two lowest frequencies, 0.0 and 91.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 21, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64473,0.0638187,-6.85269e-05,4.23403e-08,-1.10333e-11,-15006.6,41.3469], Tmin=(298.15,'K'), Tmax=(881.103,'K')), NASAPolynomial(coeffs=[2.47743,0.0360245,-2.12078e-05,6.53598e-09,-8.73931e-13,-16085.4,12.5862], Tmin=(881.103,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.313,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267157,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.394167772954766 [kcal/mol] +Sf298: 73.34679164147991 [cal/(mol-K)] +O 14.48402309 12.42241406 12.42241406 +C 12.90918786 10.89092282 10.89092282 +C 11.8203416 11.91387861 11.91387861 +C 14.24538477 11.32898552 11.32898552 +C 10.65133939 11.71293748 11.71293748 +H 12.62879482 9.95111886 9.95111886 +H 13.11292121 10.61395843 10.61395843 +H 12.03717462 12.87870391 12.87870391 +H 15.03533734 10.54529457 10.54529457 +H 10.40853508 10.76338952 10.76338952 +H 9.89515732 12.48658728 12.48658728 +""", +) + + +entry( + index = 22, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.61073,0.0520042,-5.20177e-05,3.02487e-08,-7.61666e-12,6175.98,9.42041], Tmin=(298.15,'K'), Tmax=(865.278,'K')), NASAPolynomial(coeffs=[1.11208,0.0347947,-2.21847e-05,7.26378e-09,-9.75857e-13,5531.72,-8.00135], Tmin=(865.278,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(50.3956,'kJ/mol'), Cp0=(0.00907602,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.515103960475667 [kcal/mol] +Sf298: 15.870283375660016 [cal/(mol-K)] +45 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00732324 1.5047136 12.19989389 +Cu 2.59557987 1.50715024 12.19651818 +Cu 5.14503306 1.5117248 12.24287267 +Cu 1.29499405 3.7375848 12.24207228 +Cu 3.86811995 3.72276982 12.21485848 +Cu 6.42920879 3.72084464 12.20200725 +Cu 2.57869073 5.93049566 12.2234854 +Cu 5.14623668 5.93038578 12.20898757 +Cu 7.71797984 5.93568669 12.21849912 +Cu 0.03128585 0.05848318 14.28028409 +Cu 2.59349455 0.06476228 14.27834353 +Cu 5.17431812 0.03388201 14.30052432 +Cu 1.31039707 2.25450874 14.26719759 +Cu 3.85841377 2.28541636 14.38252899 +Cu 6.46393184 2.28117377 14.35891657 +Cu 2.63858649 4.47689643 14.42364887 +Cu 5.19042084 4.47565427 14.33457548 +Cu 7.70901973 4.49400454 14.39023912 +C 5.08190769 4.18823469 16.82816627 +C 6.37492318 3.63102975 16.19247762 +C 3.78532688 3.60521959 16.23247357 +H 5.06902689 5.28176385 16.74790369 +H 5.10383923 3.97148255 17.90971187 +H 7.25132199 4.14650014 16.60706822 +H 6.49522906 2.57954527 16.49845235 +H 2.90877699 4.11497094 16.65537443 +H 3.67846993 2.55689651 16.55242295 +""", +) + + +entry( + index = 23, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.10026,0.0242102,4.1929e-06,-2.05207e-08,9.53786e-12,-54360.4,3.48044], Tmin=(298.15,'K'), Tmax=(774.229,'K')), NASAPolynomial(coeffs=[-0.657433,0.0359405,-2.36666e-05,7.88814e-09,-1.06256e-12,-54167.7,10.9977], Tmin=(774.229,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-451.893,'kJ/mol'), Cp0=(8.31463,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.23559987693392 [kcal/mol] +Sf298: 33.75733944059022 [cal/(mol-K)] +45 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05500285 1.52482951 12.21264835 +Cu 2.64641826 1.52798967 12.22687449 +Cu 5.19715032 1.52820869 12.22756567 +Cu 1.34780907 3.74121214 12.20442473 +Cu 3.92334335 3.73807494 12.24470005 +Cu 6.47708572 3.74182977 12.22247204 +Cu 2.63522224 5.96889967 12.20382162 +Cu 5.20375942 5.95578392 12.2208561 +Cu 7.76738281 5.97137194 12.19879119 +Cu 0.10483502 0.05641886 14.30022704 +Cu 2.67897386 0.06577771 14.30980988 +Cu 5.23138103 0.03588166 14.29504027 +Cu 1.40345603 2.28881125 14.31028438 +Cu 3.91271291 2.25628515 14.41435551 +Cu 6.60646331 2.24337962 14.32829668 +Cu 2.65420953 4.5159561 14.31138294 +Cu 5.24659804 4.58997816 14.37709235 +Cu 7.83357517 4.52438233 14.29042685 +O 4.3620689 3.68900928 17.67024331 +O 5.36119461 3.03374131 15.73028614 +C 5.49217613 3.02011581 17.12493582 +C 4.34100977 3.67601847 19.1003309 +H 5.52013287 1.97634819 17.48289733 +H 6.42118478 3.53915558 17.42165939 +H 5.24321902 4.14088816 19.51744967 +H 4.25722364 2.65140032 19.49128227 +H 3.46551064 4.24895924 19.39672999 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 24, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9154,0.0774983,-9.4476e-05,6.45841e-08,-1.81381e-11,-10311.6,41.9829], Tmin=(298.15,'K'), Tmax=(839.749,'K')), NASAPolynomial(coeffs=[4.63942,0.0367503,-2.16922e-05,6.80381e-09,-9.37019e-13,-11748.4,2.20472], Tmin=(839.749,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-87.1237,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.391843656858903 [kcal/mol] +Sf298: 77.7197535347491 [cal/(mol-K)] +O 14.7393622 13.95163181 13.95163181 +C 11.10560497 13.38844637 13.38844637 +C 11.76533431 12.02823438 12.02823438 +C 13.2135948 11.97666658 11.97666658 +C 11.04122265 10.89426033 10.89426033 +C 14.0150862 13.02950154 13.02950154 +H 10.64131764 13.49422627 13.49422627 +H 11.80853011 14.21369839 14.21369839 +H 10.32244326 13.51363884 13.51363884 +H 13.713032 11.0220321 11.0220321 +H 9.96717632 10.92681095 10.92681095 +H 11.49988069 9.91856252 9.91856252 +""", +) + + +entry( + index = 25, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.742777,0.0287069,-2.82513e-05,1.79308e-08,-5.24928e-12,7140.06,1.84255], Tmin=(298.15,'K'), Tmax=(730.601,'K')), NASAPolynomial(coeffs=[0.596323,0.0213753,-1.31988e-05,4.19543e-09,-5.49223e-13,6944.39,-4.1975], Tmin=(730.601,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(59.3942,'kJ/mol'), Cp0=(1.58663e-07,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.852004052331184 [kcal/mol] +Sf298: 10.053159892495938 [cal/(mol-K)] +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04369348 1.50808961 12.20785237 +Cu 2.50965099 1.51637886 12.21883261 +Cu 5.11392187 1.50798734 12.23124037 +Cu 1.23877329 3.73140645 12.21423593 +Cu 3.81832791 3.72606563 12.20643635 +Cu 6.39204136 3.7254128 12.22612515 +Cu 2.52056058 5.95994644 12.20837522 +Cu 5.10356113 5.95540092 12.20660232 +Cu 7.67113703 5.93875365 12.23267788 +Cu -0.06700284 0.01902997 14.31602076 +Cu 2.50960544 0.0288648 14.30847665 +Cu 5.07038761 0.02954177 14.33126708 +Cu 1.22516165 2.2416767 14.33701401 +Cu 3.7928137 2.25822955 14.30372304 +Cu 6.36710385 2.2299956 14.41393426 +Cu 2.5105092 4.49296078 14.31109503 +Cu 5.05026525 4.49836257 14.29353325 +Cu 7.65032903 4.48263362 14.44377971 +C 6.82623513 3.30116879 17.15492815 +C 7.58309985 3.00627278 15.86294337 +H 7.39628899 4.00123422 17.78029094 +H 5.83910409 3.73375195 16.98493264 +H 6.69985319 2.38295979 17.74248906 +H 8.54192715 2.5530759 16.21180079 +""", +) + + +entry( + index = 26, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.241394,0.0268987,-3.55912e-05,2.45703e-08,-6.8604e-12,-50740.4,6.05095], Tmin=(298.15,'K'), Tmax=(829.438,'K')), NASAPolynomial(coeffs=[3.23431,0.0124651,-9.48847e-06,3.5899e-09,-5.36661e-13,-51236.9,-7.82841], Tmin=(829.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.874,'kJ/mol'), Cp0=(8.31459,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.84925236718632 [kcal/mol] +Sf298: 27.9498720386078 [cal/(mol-K)] +40 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04651995 1.51868139 12.23735925 +Cu 2.50876403 1.51606171 12.22622268 +Cu 5.1041623 1.51383803 12.22218873 +Cu 1.2362423 3.72445764 12.22758035 +Cu 3.81446471 3.72957453 12.20709323 +Cu 6.37949917 3.72228763 12.22004198 +Cu 2.5187169 5.96469452 12.20167959 +Cu 5.08951558 5.96321449 12.20588468 +Cu 7.66033555 5.96186093 12.19713138 +Cu -0.06726941 0.0080312 14.29462485 +Cu 2.51090918 0.02264229 14.3024325 +Cu 5.07005357 0.02075582 14.30480138 +Cu 1.27325952 2.26469433 14.38450924 +Cu 3.79234965 2.26076662 14.3050561 +Cu 6.33345775 2.26016589 14.38288955 +Cu 2.51410173 4.49373845 14.30451595 +Cu 5.06953601 4.49245574 14.30758663 +Cu 7.64054643 4.50204087 14.29304949 +O 6.16740548 2.13643699 17.29653996 +O 8.24795738 2.17740027 16.46902956 +C 7.01545572 2.18843455 16.24330778 +H 6.7022501 2.0920882 18.11826431 + + The two lowest frequencies, 58.8 and 94.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 27, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28531,0.0338699,-4.7725e-05,3.85781e-08,-1.24647e-11,11971.5,27.5964], Tmin=(298.15,'K'), Tmax=(760.751,'K')), NASAPolynomial(coeffs=[2.85785,0.0120863,-4.77524e-06,9.41748e-10,-9.70783e-14,11341.1,8.74079], Tmin=(760.751,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.3091,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.32020759185488 [kcal/mol] +Sf298: 56.76200363929322 [cal/(mol-K)] +N 11.91363784 10.41315526 10.41315526 +N 10.53966188 10.39751924 10.39751924 +H 12.17611082 11.32980744 11.32980744 +H 12.49640185 10.23119095 10.23119095 +H 10.22635659 11.32839963 11.32839963 +H 9.96878463 10.1047293 10.1047293 +""", +) + + +entry( + index = 28, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2346,0.0462034,-6.53547e-05,4.99497e-08,-1.54255e-11,14484.5,3.55018], Tmin=(298.15,'K'), Tmax=(767.833,'K')), NASAPolynomial(coeffs=[3.89669,0.0194725,-1.31354e-05,4.61128e-09,-6.63904e-13,13696.5,-19.8498], Tmin=(767.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.51,'kJ/mol'), Cp0=(0.325095,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.16500860121502 [kcal/mol] +Sf298: 15.487287065896233 [cal/(mol-K)] +42 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00579883 1.48372778 12.22220845 +Cu 2.59050799 1.482719 12.20704601 +Cu 5.1452051 1.49232785 12.26996209 +Cu 1.29059335 3.69734565 12.20019112 +Cu 3.87900175 3.68686264 12.25598026 +Cu 6.4250856 3.69562274 12.21379401 +Cu 2.58617855 5.93321824 12.19013386 +Cu 5.14804587 5.90259051 12.21997785 +Cu 7.71416323 5.92402403 12.20059986 +Cu 0.04724635 -0.03127648 14.30136353 +Cu 2.61733626 -0.03527961 14.28591443 +Cu 5.1935376 -0.04689814 14.29374385 +Cu 1.32512081 2.18998832 14.28402866 +Cu 3.83473487 2.16369707 14.43217864 +Cu 6.49829242 2.20691921 14.40536924 +Cu 2.60458938 4.44148971 14.28069724 +Cu 5.20665005 4.44980456 14.40405858 +Cu 7.77318213 4.42995662 14.29526334 +C 3.76538644 2.17227411 16.76633802 +C 4.91912596 2.82286482 16.51876319 +C 6.01288148 3.40746864 16.12018583 +H 3.78598376 1.12666047 17.05601585 +H 2.8667745 2.7292249 17.00926217 +H 6.72666385 3.82528811 16.82406288 +""", +) + + +entry( + index = 29, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.12834318785489 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 30, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529762 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 31, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5707,0.0602977,-5.78105e-05,3.36806e-08,-8.55879e-12,-2696.17,40.1339], Tmin=(298.15,'K'), Tmax=(888.192,'K')), NASAPolynomial(coeffs=[1.29152,0.0383982,-2.08224e-05,5.91477e-09,-7.42705e-13,-3559.79,17.2535], Tmin=(888.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.0011,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293011,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0413728231507045 [kcal/mol] +Sf298: 70.49274328631856 [cal/(mol-K)] +C 10.83093366 10.90451169 10.90451169 +C 13.30748915 10.80377642 10.80377642 +C 12.09031811 11.65814181 11.65814181 +C 12.1311202 12.99451999 12.99451999 +H 10.56546854 10.20577904 10.20577904 +H 10.97829097 10.29933218 10.29933218 +H 9.98741599 11.57432653 11.57432653 +H 13.53103355 10.18744533 10.18744533 +H 13.13446904 10.10786886 10.10786886 +H 14.18890145 11.40354622 11.40354622 +H 11.25109774 13.59761082 13.59761082 +H 13.04460902 13.52482489 13.52482489 +""", +) + + +entry( + index = 32, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.70175,0.0186827,-4.28065e-05,4.77395e-08,-1.99142e-11,-33096.8,-0.483249], Tmin=(298.15,'K'), Tmax=(605.55,'K')), NASAPolynomial(coeffs=[4.40048,0.00085584,1.3528e-06,-8.77459e-10,1.57455e-13,-33423.6,-12.1493], Tmin=(605.55,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-274.278,'kJ/mol'), Cp0=(8.31745,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.69580138527223 [kcal/mol] +Sf298: 26.35117899461626 [cal/(mol-K)] +39 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00556118 1.50562344 12.22760955 +Cu 2.58228242 1.49779293 12.20168453 +Cu 5.16333838 1.50858216 12.22746636 +Cu 1.29667364 3.72546999 12.20878279 +Cu 3.86476902 3.72488461 12.20710414 +Cu 6.43555166 3.71909337 12.23517321 +Cu 2.58224982 5.95159068 12.20891631 +Cu 5.15173829 5.95156954 12.20411242 +Cu 7.72033825 5.95262816 12.20505811 +Cu 0.01024467 0.06255855 14.30705335 +Cu 2.57577217 0.06805497 14.31247565 +Cu 5.14337686 0.06342624 14.30570767 +Cu 1.3046416 2.2902942 14.30303508 +Cu 3.85368357 2.29222907 14.30254506 +Cu 6.43313423 2.2926669 14.4018247 +Cu 2.57496772 4.51860274 14.31381146 +Cu 5.13437971 4.52557718 14.30346637 +Cu 7.72108545 4.52574225 14.30519743 +O 6.46593904 2.47262685 16.87091367 +H 5.62727993 2.1123244 17.19681383 +H 7.14933582 1.8713804 17.20404273 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 33, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53942,0.0394299,-4.01756e-05,2.27525e-08,-5.39747e-12,12720.7,12.965], Tmin=(298.15,'K'), Tmax=(943.827,'K')), NASAPolynomial(coeffs=[2.22276,0.0234865,-1.48386e-05,4.857e-09,-6.57601e-13,12010.4,-4.96812], Tmin=(943.827,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.54,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.225928515482337 [kcal/mol] +Sf298: 28.518516326265697 [cal/(mol-K)] +43 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00946236 1.45157117 12.22485599 +Cu 2.56442623 1.44040851 12.1916486 +Cu 5.14804467 1.45829819 12.22036562 +Cu 1.27683091 3.67739579 12.21414061 +Cu 3.86456082 3.68489425 12.22570277 +Cu 6.41917977 3.67106745 12.21032437 +Cu 2.57219928 5.90674403 12.20647277 +Cu 5.13537069 5.88260587 12.22460268 +Cu 7.70441274 5.8800873 12.21546366 +Cu -0.00366095 -0.072574 14.31907346 +Cu 2.56582939 -0.0575721 14.30963328 +Cu 5.13932812 -0.06770273 14.3027922 +Cu 1.29410328 2.14752602 14.3083111 +Cu 3.82817829 2.14527883 14.27587106 +Cu 6.43935785 2.15813893 14.42266112 +Cu 2.57085972 4.38429104 14.30734343 +Cu 5.15184883 4.39177428 14.44176835 +Cu 7.71344947 4.38000103 14.335826 +C 5.63155699 3.08016728 17.07055331 +C 6.07109569 3.1778383 18.35013977 +C 6.34398436 3.595463 15.91641215 +H 4.68218256 2.5764515 16.8981149 +H 5.50249254 2.76528268 19.17342955 +H 7.01226836 3.66146335 18.58811879 +H 7.2474406 4.10978395 16.30375055 + + The two lowest frequencies, 0.0 and 73.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 34, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.173078,0.0349671,-2.9048e-05,1.45567e-08,-3.37341e-12,4696,7.99922], Tmin=(298.15,'K'), Tmax=(840.492,'K')), NASAPolynomial(coeffs=[1.13207,0.0287555,-1.79619e-05,5.76296e-09,-7.57665e-13,4476.61,1.92946], Tmin=(840.492,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.8522,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.859456048782107 [kcal/mol] +Sf298: 32.322575754997985 [cal/(mol-K)] +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0274356 1.49629992 12.20287131 +Cu 2.56459084 1.48117789 12.18095849 +Cu 5.14807251 1.50068968 12.2444651 +Cu 1.25996206 3.71939757 12.20835645 +Cu 3.8475972 3.71239928 12.19699166 +Cu 6.42278727 3.70661786 12.25738946 +Cu 2.54212553 5.95074231 12.20270704 +Cu 5.12656509 5.93884067 12.20224926 +Cu 7.69289729 5.90714482 12.25648027 +Cu -0.06820683 0.03341674 14.2985703 +Cu 2.50811678 0.03656949 14.30499305 +Cu 5.08204366 0.03350438 14.32733433 +Cu 1.25234901 2.22543002 14.23378032 +Cu 3.78886864 2.25066163 14.28588286 +Cu 6.38138965 2.27878524 14.53443981 +Cu 2.50227524 4.48600952 14.28196116 +Cu 5.04963487 4.50080089 14.27713216 +Cu 7.62227634 4.48827328 14.52131939 +C 5.54573065 3.62829244 17.13526541 +C 7.97029567 3.36676493 16.92202379 +C 6.76942581 3.29424783 16.29254582 +H 4.94791334 2.72497834 17.29886824 +H 4.87757442 4.3566991 16.6600132 +H 5.83189037 4.03121018 18.11537841 +H 8.04585874 3.71197887 17.95671524 +H 8.91594342 3.05962336 16.48186422 + + The two lowest frequencies, 0.0 and 62.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 35, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01377,0.0545934,-7.55099e-05,5.81247e-08,-1.81344e-11,-8901.58,34.0822], Tmin=(298.15,'K'), Tmax=(771.664,'K')), NASAPolynomial(coeffs=[4.25161,0.0221189,-1.23896e-05,3.59746e-09,-4.70377e-13,-9868.62,5.47886], Tmin=(771.664,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.3381,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.177583178376318 [kcal/mol] +Sf298: 71.5445724453959 [cal/(mol-K)] +O 11.38006508 13.12470361 13.12470361 +N 14.41629805 11.15565889 11.15565889 +C 11.92790012 10.7778468 10.7778468 +C 11.03271163 12.02261673 12.02261673 +C 13.31293724 10.99521862 10.99521862 +H 11.46651267 10.02037608 10.02037608 +H 11.88737437 10.3665892 10.3665892 +H 9.99383111 11.80926122 11.80926122 +""", +) + + +entry( + index = 36, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19224,0.0538538,-6.10859e-05,3.81833e-08,-9.83906e-12,752.982,10.9048], Tmin=(298.15,'K'), Tmax=(893.425,'K')), NASAPolynomial(coeffs=[2.54335,0.0281743,-1.79712e-05,6.01106e-09,-8.36435e-13,-271.868,-16.1197], Tmin=(893.425,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.86195,'kJ/mol'), Cp0=(6.95944e-08,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.427361993474182 [kcal/mol] +Sf298: 12.662025907790108 [cal/(mol-K)] +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01292243 1.47384751 12.22533101 +Cu 2.5837432 1.4749884 12.22449616 +Cu 5.13769226 1.4877668 12.29942787 +Cu 1.28500104 3.68411803 12.20137725 +Cu 3.85662308 3.67295131 12.2159449 +Cu 6.42283476 3.67135948 12.21262966 +Cu 2.57039191 5.92207741 12.19813896 +Cu 5.13939256 5.92567731 12.18230814 +Cu 7.70788244 5.92246282 12.19765921 +Cu 0.00602929 -0.07463879 14.29097831 +Cu 2.56671601 -0.07393166 14.28848443 +Cu 5.13964211 -0.10171004 14.29077953 +Cu 1.28392646 2.16095656 14.29926182 +Cu 3.81479927 2.17359804 14.46332509 +Cu 6.45988119 2.16865562 14.46623462 +Cu 2.56690973 4.38918478 14.2955247 +Cu 5.14730625 4.42175268 14.24810256 +Cu 7.7165315 4.38833035 14.2932315 +C 5.01237296 1.71839705 16.67170659 +C 6.30370354 2.30039802 16.62968802 +C 3.77800371 2.39619732 16.64371034 +H 4.97004616 0.62966278 16.7358122 +H 7.13579544 1.68933521 16.96323751 +H 6.39050077 3.35618945 16.87066604 +H 2.89071242 1.85086043 16.94405688 +H 3.76308098 3.4609535 16.85659357 +""", +) + + +entry( + index = 37, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45039,0.033175,-3.87064e-05,2.91812e-08,-9.31536e-12,-1399.19,28.8368], Tmin=(298.15,'K'), Tmax=(754.876,'K')), NASAPolynomial(coeffs=[1.5315,0.017371,-7.29611e-06,1.43551e-09,-1.24628e-13,-1849.28,15.2901], Tmin=(754.876,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-12.0414,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163728,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2850249287323754 [kcal/mol] +Sf298: 57.590030811490585 [cal/(mol-K)] +N 11.88060741 10.9962865 10.9962865 +C 10.43030158 10.95592151 10.95592151 +H 9.95042578 10.37461098 10.37461098 +H 10.03550529 11.97248698 11.97248698 +H 10.13790931 10.52622279 10.52622279 +H 12.27278397 10.06112645 10.06112645 +H 12.34689127 11.53717683 11.53717683 +""", +) + + +entry( + index = 38, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.1866,0.0229428,-3.61768e-05,2.73822e-08,-7.95415e-12,16626.8,2.95822], Tmin=(298.15,'K'), Tmax=(844.406,'K')), NASAPolynomial(coeffs=[2.74918,0.00429554,-3.04622e-06,1.22074e-09,-2.07298e-13,15962.3,-15.3634], Tmin=(844.406,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(137.829,'kJ/mol'), Cp0=(1.15703e-19,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.828312406178355 [kcal/mol] +Sf298: 3.287864386882563 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00848494 1.48036367 12.21449649 +Cu 2.54943848 1.48012133 12.21830417 +Cu 5.13721715 1.47957797 12.22019374 +Cu 1.27094282 3.69477498 12.21452903 +Cu 3.84384884 3.69736489 12.21685386 +Cu 6.41948356 3.69531568 12.21542205 +Cu 2.55701672 5.92469988 12.21715108 +Cu 5.13007834 5.92452651 12.21464655 +Cu 7.69782329 5.90755704 12.22038059 +Cu -0.05521867 -0.03899885 14.33040021 +Cu 2.51727437 -0.03036169 14.31312509 +Cu 5.07929632 -0.02572537 14.31419014 +Cu 1.27084182 2.16838285 14.41706984 +Cu 3.80224141 2.18687827 14.31408351 +Cu 6.33883034 2.17585503 14.41365828 +Cu 2.5197533 4.42159628 14.33469509 +Cu 5.07725009 4.42144354 14.3318781 +Cu 7.65196428 4.46768615 14.42186932 +C 7.6582668 2.93673534 15.59238844 +H 7.65565527 2.92919873 16.6850859 +""", +) + + +entry( + index = 39, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50552,0.0701647,-8.89535e-05,6.12196e-08,-1.71272e-11,-71283.6,41.9382], Tmin=(298.15,'K'), Tmax=(844.06,'K')), NASAPolynomial(coeffs=[4.71738,0.0311974,-1.97055e-05,6.52663e-09,-9.28186e-13,-72671.8,3.66127], Tmin=(844.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.902,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.87562157494207 [kcal/mol] +Sf298: 78.36060699711652 [cal/(mol-K)] +O 13.87467225 10.74270343 10.74270343 +O 13.14864858 12.83350282 12.83350282 +O 9.94598982 10.68175693 10.68175693 +C 11.58148714 10.99086838 10.99086838 +C 12.93157234 11.64591834 11.64591834 +C 10.62329153 11.44597537 11.44597537 +H 11.17504652 11.36767317 11.36767317 +H 11.63755725 9.90538165 9.90538165 +H 10.58408793 12.54180213 12.54180213 +H 14.70007085 11.23760535 11.23760535 +""", +) + + +entry( + index = 40, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.576982,0.0284752,-2.10786e-05,9.31047e-09,-1.91114e-12,-1502.69,9.32825], Tmin=(298.15,'K'), Tmax=(920.781,'K')), NASAPolynomial(coeffs=[0.426368,0.0241164,-1.39777e-05,4.16912e-09,-5.15178e-13,-1687.45,4.57051], Tmin=(920.781,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.1635,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.150099782598015 [kcal/mol] +Sf298: 27.16346511785103 [cal/(mol-K)] +43 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01900472 1.4865366 12.20842361 +Cu 2.55172728 1.48713722 12.20477412 +Cu 5.12105482 1.4896056 12.20721363 +Cu 1.26582474 3.71229378 12.20696794 +Cu 3.85084125 3.71659777 12.23260621 +Cu 6.39958242 3.71247251 12.21557315 +Cu 2.55975444 5.93203907 12.20586889 +Cu 5.12278358 5.91565768 12.23159267 +Cu 7.68293503 5.93503764 12.20726704 +Cu -0.06513483 0.01705324 14.30626 +Cu 2.50570259 0.01881835 14.30631243 +Cu 5.07584046 0.00286434 14.30865489 +Cu 1.22002912 2.23998227 14.30513326 +Cu 3.78678748 2.21281657 14.30502712 +Cu 6.36086321 2.2211911 14.30996909 +Cu 2.49779945 4.46369321 14.2964608 +Cu 5.07641643 4.43296761 14.52702131 +Cu 7.64764284 4.46573919 14.30055827 +C 3.95562104 4.07354989 17.3260536 +C 5.27328961 4.22392017 16.56172679 +H 3.43656176 3.14257848 17.08294625 +H 3.26363518 4.89614826 17.12373803 +H 4.14571087 4.06771633 18.40838528 +H 5.95028937 3.39740796 16.79254205 +H 5.78633827 5.14702999 16.84783865 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 41, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56164,0.0490882,-5.76725e-05,3.71374e-08,-9.86876e-12,23764.5,8.3607], Tmin=(298.15,'K'), Tmax=(862.961,'K')), NASAPolynomial(coeffs=[2.44396,0.0258868,-1.73449e-05,5.98377e-09,-8.43772e-13,22900.6,-15.0508], Tmin=(862.961,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(196.63,'kJ/mol'), Cp0=(1.35855e-07,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.16470112493177 [kcal/mol] +Sf298: 12.20631415355959 [cal/(mol-K)] +43 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01871351 1.49600958 12.23065304 +Cu 2.56824594 1.45798927 12.22784628 +Cu 5.14958106 1.49741982 12.22763498 +Cu 1.27872378 3.70201546 12.19903372 +Cu 3.84995006 3.70442028 12.20201322 +Cu 6.41690615 3.70709522 12.2178422 +Cu 2.56598778 5.93447773 12.21633206 +Cu 5.13510984 5.94678748 12.19826006 +Cu 7.70648756 5.94575952 12.19569402 +Cu -0.05627894 0.04787849 14.32959691 +Cu 2.56002512 -0.09481483 14.66835764 +Cu 5.14520298 0.05925608 14.32352298 +Cu 1.29169016 2.17398859 14.32242255 +Cu 3.80420239 2.19462475 14.32110832 +Cu 6.40216021 2.34920595 14.7107636 +Cu 2.53142331 4.43732741 14.30174015 +Cu 4.99781715 4.49281467 14.29272952 +Cu 7.79186153 4.47513331 14.27920656 +C 6.41406158 4.14171939 16.97806085 +C 6.23622075 2.63299963 16.7695831 +C 6.40440883 4.72039433 15.58629507 +H 5.61125728 4.5708212 17.59211272 +H 7.36262375 4.36468133 17.482092 +H 7.03222008 2.02085693 17.18908477 +H 5.25338481 2.26438694 17.05419274 +""", +) + + +entry( + index = 42, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0265441,0.0226802,-2.1375e-05,1.21783e-08,-3.09699e-12,8248.17,6.48581], Tmin=(298.15,'K'), Tmax=(834.348,'K')), NASAPolynomial(coeffs=[1.31559,0.0165004,-1.02652e-05,3.3014e-09,-4.37212e-13,8033.06,0.500326], Tmin=(834.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.2974,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.077858356734446 [kcal/mol] +Sf298: 24.93537254243295 [cal/(mol-K)] +41 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03364874 1.48644445 12.23006851 +Cu 2.54898246 1.47162066 12.18277772 +Cu 5.13544564 1.48213156 12.22566059 +Cu 1.26142698 3.70101819 12.21364131 +Cu 3.85129809 3.70626868 12.22567685 +Cu 6.40480027 3.69774616 12.21057946 +Cu 2.55928887 5.92785996 12.20428992 +Cu 5.12457772 5.90298775 12.22999835 +Cu 7.69002793 5.917187 12.21369016 +Cu -0.06389668 -0.0369658 14.30875894 +Cu 2.50738948 -0.01974816 14.30113416 +Cu 5.07906517 -0.03638771 14.30425053 +Cu 1.23665768 2.18124329 14.30114274 +Cu 3.76491485 2.17358987 14.26845457 +Cu 6.3660084 2.20396987 14.43604525 +Cu 2.50800434 4.41670669 14.30425031 +Cu 5.09173458 4.41105049 14.43597932 +Cu 7.6491883 4.41618168 14.31209152 +C 5.41330044 3.12541553 17.0509493 +C 6.22393286 3.59337523 16.06793671 +H 5.6526345 3.26366676 18.10491318 +H 4.48801118 2.5911573 16.85263256 +H 7.10447503 4.10180345 16.48233517 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 43, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 44, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.661224,0.0236615,-2.85703e-05,1.83753e-08,-4.86823e-12,-6686.48,4.72655], Tmin=(298.15,'K'), Tmax=(851.624,'K')), NASAPolynomial(coeffs=[2.94666,0.0129271,-9.66329e-06,3.5746e-09,-5.23395e-13,-7075.75,-5.93229], Tmin=(851.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-55.3943,'kJ/mol'), Cp0=(8.31552,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.241433597223548 [kcal/mol] +Sf298: 28.672737152203723 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02691926 1.4932133 12.22703906 +Cu 2.55671574 1.47611147 12.18183912 +Cu 5.14011782 1.49262288 12.21032532 +Cu 1.26896388 3.7115688 12.22036164 +Cu 3.86269788 3.70515622 12.21041062 +Cu 6.42661099 3.7104011 12.26214416 +Cu 2.56373698 5.93039158 12.19857074 +Cu 5.13377857 5.90547829 12.2270088 +Cu 7.70286173 5.91857356 12.22028911 +Cu -0.04213562 -0.0244702 14.30756089 +Cu 2.5223539 -0.00778322 14.28853336 +Cu 5.12569589 0.02929676 14.28598683 +Cu 1.25453021 2.18818862 14.28860539 +Cu 3.78057807 2.18262832 14.27473952 +Cu 6.37645846 2.19621375 14.39526793 +Cu 2.58825718 4.42405082 14.2862589 +Cu 5.09024685 4.42390922 14.39524433 +Cu 7.79713417 4.50163783 14.37575754 +O 7.52274071 4.34347998 17.46415091 +N 5.99673676 3.46219711 16.09491475 +N 7.14336601 4.12429469 16.31079642 +H 5.55255305 3.20581613 16.98923533 + + The two lowest frequencies, 23.6 and 92.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 45, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348565 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 46, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.39966,0.0267714,-4.57916e-05,4.27354e-08,-1.58563e-11,8415.22,-6.59437], Tmin=(298.15,'K'), Tmax=(655.324,'K')), NASAPolynomial(coeffs=[4.27685,0.00920936,-5.59303e-06,1.84105e-09,-2.55417e-13,8038.12,-19.2592], Tmin=(655.324,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(71.5141,'kJ/mol'), Cp0=(0.0214512,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.263749978825174 [kcal/mol] +Sf298: 15.241772813615391 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.05547577 1.52638872 12.22362827 +Cu 2.64438274 1.5264117 12.21841961 +Cu 5.19920526 1.52659136 12.2147711 +Cu 1.34896085 3.74285906 12.20957266 +Cu 3.92190421 3.73902178 12.21482771 +Cu 6.48280044 3.74249342 12.21665209 +Cu 2.63669246 5.97233456 12.21407616 +Cu 5.20387845 5.95954685 12.22410257 +Cu 7.77007251 5.97189288 12.20960059 +Cu 0.11577219 0.0653957 14.32262621 +Cu 2.68646917 0.07506025 14.31994444 +Cu 5.24292875 0.04815188 14.31781364 +Cu 1.40945144 2.28867399 14.31994909 +Cu 3.97373772 2.29375827 14.41608235 +Cu 6.56985881 2.24921908 14.38539543 +Cu 2.66393068 4.51631734 14.31754213 +Cu 5.23412843 4.56110227 14.38679652 +Cu 7.82528659 4.51749314 14.3185115 +N 5.34421297 3.08095832 17.01140346 +C 5.40782607 3.1175778 15.67929316 +H 5.75200966 2.3242234 17.54813126 +H 4.89071847 3.81170139 17.54783938 +""", +) + + +entry( + index = 47, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 48, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.615837,0.0389787,-5.04898e-05,3.55527e-08,-1.019e-11,-16302.1,9.36063], Tmin=(298.15,'K'), Tmax=(816.334,'K')), NASAPolynomial(coeffs=[3.63401,0.0181548,-1.22264e-05,4.3047e-09,-6.20456e-13,-16996,-10.28], Tmin=(816.334,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-135.932,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.07635756144 [kcal/mol] +Sf298: 30.840418467455823 [cal/(mol-K)] +42 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00753646 1.48577071 12.24070396 +Cu 2.57239465 1.47047778 12.18037783 +Cu 5.16606044 1.48786333 12.2107658 +Cu 1.28936617 3.70116501 12.21129263 +Cu 3.87970027 3.70677192 12.21650344 +Cu 6.43124145 3.70074924 12.24982068 +Cu 2.58546453 5.93260259 12.20398015 +Cu 5.15022462 5.89883105 12.2366993 +Cu 7.7168317 5.92230631 12.21038193 +Cu 0.05705493 -0.04130671 14.31814441 +Cu 2.61809181 -0.02779582 14.30155804 +Cu 5.20396483 -0.01703168 14.29791086 +Cu 1.34657614 2.1831962 14.29240407 +Cu 3.86392042 2.16613416 14.24488649 +Cu 6.47363067 2.1938511 14.45236377 +Cu 2.63100919 4.42569271 14.29424924 +Cu 5.18745907 4.40058662 14.46021853 +Cu 7.79344882 4.46941774 14.30909847 +O 7.47986879 3.83876264 16.58802705 +C 5.19925509 3.32406028 17.00822406 +C 6.2680554 3.24168837 16.17708884 +H 4.26726399 2.82323926 16.78273015 +H 5.25419531 3.83802215 17.97062834 +H 7.35769388 4.34785903 17.41300942 + + The two lowest frequencies, 0.0 and 65.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 49, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.10512,0.0311785,-4.1871e-05,3.45835e-08,-1.17122e-11,-24095.2,27.255], Tmin=(298.15,'K'), Tmax=(723.248,'K')), NASAPolynomial(coeffs=[2.08533,0.013531,-5.26571e-06,8.37407e-10,-4.59006e-14,-24556.6,12.8971], Tmin=(723.248,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.501,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137892,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.39486148409035 [kcal/mol] +Sf298: 56.97933634113973 [cal/(mol-K)] +O 11.9775296 10.39986966 10.39986966 +C 10.61704542 10.80417165 10.80417165 +H 10.38147079 10.92600946 10.92600946 +H 9.99514448 10.00697595 10.00697595 +H 10.38090237 11.73448301 11.73448301 +H 12.55458015 11.09717458 11.09717458 +""", +) + + +entry( + index = 50, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.243889,0.0288298,-3.61491e-05,2.54569e-08,-7.36243e-12,-18619.4,7.42916], Tmin=(298.15,'K'), Tmax=(809.532,'K')), NASAPolynomial(coeffs=[2.73921,0.0140888,-8.83308e-06,2.95978e-09,-4.14325e-13,-19102.4,-6.33201], Tmin=(809.532,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-155.141,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.14205608657897 [kcal/mol] +Sf298: 26.302526969937414 [cal/(mol-K)] +41 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -7.275e-05 1.46848664 12.26951881 +Cu 2.56182884 1.46230942 12.2301598 +Cu 5.15767602 1.46805697 12.2367462 +Cu 1.28473025 3.6622749 12.22244799 +Cu 3.85947771 3.67596759 12.20512048 +Cu 6.42537407 3.66465592 12.21384513 +Cu 2.56985196 5.91573456 12.200473 +Cu 5.14061932 5.9078136 12.20726231 +Cu 7.71046887 5.90510306 12.1967534 +Cu 0.00038731 -0.10156122 14.30050692 +Cu 2.57900312 -0.07858736 14.30084758 +Cu 5.13864996 -0.07857544 14.30416864 +Cu 1.32738068 2.16210942 14.40072961 +Cu 3.86835701 2.15864207 14.31083269 +Cu 6.43291763 2.16059581 14.48713534 +Cu 2.58117802 4.38551628 14.3018146 +Cu 5.13800964 4.3805448 14.30242898 +Cu 7.7128645 4.3978237 14.28428403 +O 8.47417814 2.02376183 16.56063316 +C 7.02306069 2.2912488 16.44297226 +H 6.79807971 3.26662815 16.87873148 +H 6.49420298 1.51762589 17.00479255 +H 8.87025674 2.64189574 17.19327651 + + The two lowest frequencies, 0.0 and 53.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 51, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846096,0.0257739,-3.53247e-05,2.9897e-08,-1.0382e-11,8547.68,25.8004], Tmin=(298.15,'K'), Tmax=(706.097,'K')), NASAPolynomial(coeffs=[1.72866,0.0111877,-4.33782e-06,6.39909e-10,-2.309e-14,8184.08,14.2747], Tmin=(706.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946327 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 52, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.797355,0.0185804,-3.04506e-05,3.05451e-08,-1.22078e-11,-12295.8,3.32253], Tmin=(298.15,'K'), Tmax=(619.797,'K')), NASAPolynomial(coeffs=[2.60191,0.00693547,-2.27098e-06,2.37563e-10,1.57305e-14,-12519.5,-4.52036], Tmin=(619.797,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.998,'kJ/mol'), Cp0=(8.31739,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.74811569900504 [kcal/mol] +Sf298: 24.43350944239378 [cal/(mol-K)] +40 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0016544 1.46965047 12.19909763 +Cu 2.56499152 1.46348322 12.19865814 +Cu 5.13617526 1.46609094 12.20702497 +Cu 1.280198 3.68314383 12.19650659 +Cu 3.86211381 3.69755436 12.24878214 +Cu 6.3993267 3.70170707 12.25030262 +Cu 2.56576958 5.91310491 12.20435785 +Cu 5.13269556 5.90214737 12.23296605 +Cu 7.70483362 5.91071735 12.20625012 +Cu -0.03129066 -0.04750886 14.29493749 +Cu 2.56804765 -0.05727609 14.29591948 +Cu 5.12512756 -0.06393462 14.31808067 +Cu 1.2774729 2.15614948 14.31653369 +Cu 3.83946181 2.14578052 14.30043963 +Cu 6.42045034 2.14999511 14.30461543 +Cu 2.5297458 4.39263259 14.29814778 +Cu 5.11770447 4.39181611 14.49163168 +Cu 7.71090555 4.3836563 14.30405796 +N 5.05015499 4.41635109 16.69775983 +H 5.8453595 3.92206868 17.09602642 +H 4.20225937 3.96881409 17.03857899 +H 5.06323058 5.36890546 17.05549202 + + The two lowest frequencies, 0.0 and 83.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 53, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01763,0.038206,-6.26638e-05,5.30316e-08,-1.74875e-11,1858.34,27.6968], Tmin=(298.15,'K'), Tmax=(747.58,'K')), NASAPolynomial(coeffs=[4.3922,0.0092613,-4.58938e-06,1.24493e-09,-1.70097e-13,1049.45,3.17111], Tmin=(747.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033157 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 54, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.531285,0.0233788,-2.79772e-05,1.90081e-08,-5.42375e-12,7110.28,0.807616], Tmin=(298.15,'K'), Tmax=(796.055,'K')), NASAPolynomial(coeffs=[1.46601,0.0133429,-9.06688e-06,3.17156e-09,-4.5036e-13,6792.28,-8.37264], Tmin=(796.055,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(59.2183,'kJ/mol'), Cp0=(1.32085e-06,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.456798235040415 [kcal/mol] +Sf298: 7.278062974257607 [cal/(mol-K)] +40 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00341977 1.50016007 12.25244381 +Cu 2.54657635 1.49708095 12.22424896 +Cu 5.14199112 1.49388642 12.22060826 +Cu 1.27191921 3.69769966 12.23944769 +Cu 3.84808443 3.71235314 12.20258439 +Cu 6.41467331 3.69480892 12.2278765 +Cu 2.5537762 5.94648608 12.20211316 +Cu 5.12188762 5.94665167 12.20789713 +Cu 7.69611167 5.93699337 12.19488173 +Cu -0.06216118 0.01872864 14.30981338 +Cu 2.52529651 0.00505593 14.29387698 +Cu 5.07382741 0.00943795 14.30649509 +Cu 1.34754275 2.26144692 14.41811256 +Cu 3.8269663 2.26734301 14.29350638 +Cu 6.33509564 2.24931837 14.40980517 +Cu 2.54112398 4.50764973 14.30570603 +Cu 5.08286622 4.49456221 14.31235442 +Cu 7.65139142 4.48998748 14.30342634 +N 8.36356857 2.15388055 16.31417918 +C 7.06841709 2.10434682 16.23738607 +H 6.49498184 2.01565481 17.17290397 +H 8.79926034 2.11012459 17.23967945 +""", +) + + +entry( + index = 55, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.873384,0.0373471,-4.77385e-05,3.54545e-08,-1.09573e-11,743.891,2.55459], Tmin=(298.15,'K'), Tmax=(755.186,'K')), NASAPolynomial(coeffs=[2.50807,0.0194365,-1.21635e-05,4.04951e-09,-5.60851e-13,233.164,-12.8095], Tmin=(755.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.3392,'kJ/mol'), Cp0=(0.0757721,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.5482506812844066 [kcal/mol] +Sf298: 13.671448699647312 [cal/(mol-K)] +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0140421 1.50176658 12.2325315 +Cu 2.58803286 1.49611054 12.21967819 +Cu 5.14006294 1.50305853 12.25215482 +Cu 1.29372767 3.71259556 12.19906147 +Cu 3.8700533 3.70431755 12.2487628 +Cu 6.42996549 3.71251645 12.21191898 +Cu 2.59359207 5.94862447 12.19176514 +Cu 5.14888493 5.92040477 12.22666649 +Cu 7.7178051 5.94122898 12.19882271 +Cu 0.0487537 0.0318684 14.31513136 +Cu 2.61350218 0.00436653 14.29574077 +Cu 5.19905285 0.00967467 14.28993719 +Cu 1.29179569 2.26944045 14.29936949 +Cu 3.80582222 2.21696829 14.41740911 +Cu 6.44538127 2.29729478 14.41584329 +Cu 2.60105406 4.50430875 14.29261517 +Cu 5.21033066 4.45932627 14.38966863 +Cu 7.78115147 4.49681165 14.29384201 +N 4.26708095 2.42426028 16.47995754 +C 5.53806974 3.17519099 16.25270023 +H 5.45486959 4.1800612 16.67525889 +H 6.37077989 2.69520453 16.77439288 +H 3.5979297 2.9444337 17.04124284 +H 4.42924078 1.52776064 16.92979589 +""", +) + + +entry( + index = 56, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.561312,0.0143418,-2.40372e-05,1.87629e-08,-5.62193e-12,16181.2,0.986169], Tmin=(298.15,'K'), Tmax=(811.763,'K')), NASAPolynomial(coeffs=[1.7999,0.00270674,-2.5376e-06,1.10611e-09,-1.8413e-13,15797.8,-9.9129], Tmin=(811.763,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.44,'kJ/mol'), Cp0=(5.95087e-24,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.73527277885754 [kcal/mol] +Sf298: 2.2838915893120006 [cal/(mol-K)] +37 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00165266 1.4937503 12.20976577 +Cu 2.58569076 1.49285161 12.20617093 +Cu 5.14414574 1.49452489 12.21812683 +Cu 1.29284289 3.71030282 12.20303018 +Cu 3.86639031 3.7077026 12.21812306 +Cu 6.42277205 3.70819369 12.22074548 +Cu 2.58382535 5.94206537 12.20388743 +Cu 5.14686138 5.92710139 12.20980338 +Cu 7.71368545 5.93992684 12.20303747 +Cu 0.05909725 0.03403405 14.29772251 +Cu 2.60827039 0.02415692 14.29246075 +Cu 5.19020908 0.00198079 14.3092369 +Cu 1.32512377 2.24680186 14.2924576 +Cu 3.82636672 2.20912183 14.39616189 +Cu 6.50407875 2.21472604 14.39920824 +Cu 2.59686835 4.4938867 14.30919161 +Cu 5.1701625 4.52536301 14.39921334 +Cu 7.76609923 4.48375871 14.30697 +N 5.16224801 2.98017733 15.42722513 +""", +) + + +entry( + index = 57, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.874854,0.0138098,-2.04042e-05,1.4003e-08,-3.68489e-12,32343.5,2.49737], Tmin=(298.15,'K'), Tmax=(918.42,'K')), NASAPolynomial(coeffs=[1.60418,0.00301579,-2.77974e-06,1.21318e-09,-2.04361e-13,31888,-9.25226], Tmin=(918.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(268.515,'kJ/mol'), Cp0=(1.56498e-29,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 64.66731624922586 [kcal/mol] +Sf298: 1.6669434461974064 [cal/(mol-K)] +37 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00062946 1.48382464 12.21132393 +Cu 2.56999904 1.48379123 12.21122177 +Cu 5.13882416 1.49038516 12.21616288 +Cu 1.28465909 3.70705913 12.22136204 +Cu 3.86008513 3.70513258 12.21616622 +Cu 6.4174211 3.70510442 12.21622639 +Cu 2.5706761 5.93446319 12.22138248 +Cu 5.13877673 5.93297267 12.21125794 +Cu 7.70683145 5.93442945 12.22134512 +Cu 0.01170174 0.00670273 14.33490491 +Cu 2.5577175 0.00665351 14.33492666 +Cu 5.13878637 -0.01214905 14.34859309 +Cu 1.28462399 2.21157643 14.33498957 +Cu 3.80003926 2.19388312 14.37254824 +Cu 6.47743474 2.19400767 14.37269764 +Cu 2.55867373 4.45630393 14.34859147 +Cu 5.13866857 4.51274717 14.37255845 +Cu 7.71843307 4.45635058 14.34861432 +C 5.13887019 2.96681083 15.41838809 +""", +) + + +entry( + index = 58, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 59, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0913516,0.0343942,-2.26125e-05,7.89841e-09,-1.15396e-12,-36303,7.19046], Tmin=(298.15,'K'), Tmax=(1148.08,'K')), NASAPolynomial(coeffs=[1.62035,0.0295538,-1.69244e-05,4.96478e-09,-5.95566e-13,-36686.2,-0.536925], Tmin=(1148.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-301.964,'kJ/mol'), Cp0=(8.31494,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.41919249876503 [kcal/mol] +Sf298: 33.82965657038925 [cal/(mol-K)] +45 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00670707 1.43557163 12.23830888 +Cu 2.57022409 1.42592035 12.20713168 +Cu 5.14772541 1.43720303 12.24022324 +Cu 1.28599072 3.65357565 12.20949512 +Cu 3.85422483 3.65382694 12.21397834 +Cu 6.42340334 3.64602129 12.22863165 +Cu 2.56985275 5.88058924 12.21509243 +Cu 5.13887608 5.88006726 12.20891683 +Cu 7.70895306 5.88372419 12.20260841 +Cu 0.00326236 -0.08232016 14.31758355 +Cu 2.57104388 -0.07685259 14.31666505 +Cu 5.1370035 -0.07800644 14.31692974 +Cu 1.29841246 2.15402779 14.30890497 +Cu 3.84749749 2.15187043 14.31679958 +Cu 6.42394855 2.1543384 14.42038311 +Cu 2.56931918 4.37722954 14.32451958 +Cu 5.1357061 4.38206631 14.31432201 +Cu 7.71873429 4.38991664 14.29480274 +O 6.83413097 2.36216208 16.85862421 +C 5.96645845 2.0299544 17.97683408 +C 6.65205864 2.29204374 19.3097807 +H 5.02716198 2.59027421 17.89353479 +H 5.74125559 0.96974326 17.84503742 +H 6.88294926 3.35521656 19.4264913 +H 5.99604454 2.00347132 20.13554121 +H 7.58138358 1.72471801 19.38668954 +H 7.0664459 3.30233912 16.92015466 + + The two lowest frequencies, 0.0 and 55.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 60, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.552595,0.0217022,-2.24712e-05,1.22261e-08,-2.75378e-12,-7062.27,4.23642], Tmin=(298.15,'K'), Tmax=(963.44,'K')), NASAPolynomial(coeffs=[2.49466,0.0136392,-9.91779e-06,3.53955e-09,-4.99749e-13,-7436.49,-5.0606], Tmin=(963.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-58.7345,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.140622908274366 [kcal/mol] +Sf298: 25.747281502876355 [cal/(mol-K)] +40 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01690637 1.49319142 12.21625208 +Cu 2.57170968 1.49660083 12.224019 +Cu 5.13014916 1.49225829 12.20828583 +Cu 1.27508854 3.71224857 12.21486276 +Cu 3.8521238 3.70966701 12.21978279 +Cu 6.41147737 3.71160012 12.20830361 +Cu 2.56137565 5.94017798 12.21486913 +Cu 5.12852809 5.92511322 12.22400043 +Cu 7.69503158 5.94126495 12.21844797 +Cu -0.04475704 0.02501092 14.319775 +Cu 2.51213159 0.03305374 14.31358329 +Cu 5.0880346 0.01465688 14.32786384 +Cu 1.24062664 2.25134267 14.31980531 +Cu 3.78496416 2.23124909 14.41465348 +Cu 6.42129589 2.22629921 14.37072721 +Cu 2.51950586 4.47902583 14.33307147 +Cu 5.09886984 4.50695924 14.41466076 +Cu 7.6699785 4.48678184 14.3278629 +O 6.0655188 2.43213176 17.71004052 +C 5.15543887 2.95718261 17.06543565 +C 5.11332623 2.9816014 15.61198076 +H 4.30417028 3.44856139 17.58079066 + + The two lowest frequencies, 22.9 and 49.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 61, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 62, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89342,0.0472623,-3.78852e-05,1.94435e-08,-4.64805e-12,-10658.5,37.0302], Tmin=(298.15,'K'), Tmax=(898.63,'K')), NASAPolynomial(coeffs=[-0.206582,0.035303,-1.79231e-05,4.63467e-09,-5.28326e-13,-11141.5,24.3549], Tmin=(898.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.9623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267107,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.31621042621773 [kcal/mol] +Sf298: 65.79735295445509 [cal/(mol-K)] +C 11.88749363 11.91569639 11.91569639 +C 13.24088417 11.25423353 11.25423353 +C 10.73781321 10.90795073 10.90795073 +H 11.67936938 12.65969398 12.65969398 +H 11.94011166 12.46565307 12.46565307 +H 13.50236539 10.55249038 10.55249038 +H 13.2191413 10.69413034 10.69413034 +H 14.04158075 11.99451929 11.99451929 +H 10.61627921 10.39216114 10.39216114 +H 9.78961379 11.39611861 11.39611861 +H 10.9232037 10.14768107 10.14768107 +""", +) + + +entry( + index = 63, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.325829,0.0366937,-2.59728e-05,1.03881e-08,-1.88843e-12,4922.47,8.17131], Tmin=(298.15,'K'), Tmax=(942.626,'K')), NASAPolynomial(coeffs=[0.530099,0.0330619,-2.01938e-05,6.30121e-09,-8.04576e-13,4761.09,4.09247], Tmin=(942.626,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.6334,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.410360799236633 [kcal/mol] +Sf298: 32.16182600411862 [cal/(mol-K)] +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01423247 1.49546932 12.25181463 +Cu 2.5717822 1.48442708 12.19252334 +Cu 5.15558438 1.49579019 12.20505805 +Cu 1.2893781 3.71180822 12.19948645 +Cu 3.87410958 3.71984865 12.20098969 +Cu 6.4226846 3.70909789 12.24140793 +Cu 2.59312725 5.94809771 12.20419613 +Cu 5.14251906 5.9176401 12.25728395 +Cu 7.71427323 5.93989874 12.20153558 +Cu 0.05414951 0.03350466 14.3685779 +Cu 2.6221879 0.03649633 14.31052637 +Cu 5.205319 0.04145613 14.30128828 +Cu 1.33650485 2.25747943 14.29914994 +Cu 3.87309274 2.24811305 14.24892955 +Cu 6.45958748 2.27166979 14.51093761 +Cu 2.63816214 4.49433791 14.29161344 +Cu 5.21763556 4.47873805 14.55491728 +Cu 7.80580945 4.51180162 14.27109331 +C 6.97398515 3.83128958 17.05496021 +C 4.74459178 2.79851709 17.05769579 +C 5.85144269 3.32852948 16.15698102 +H 6.59291225 4.5869764 17.75744805 +H 7.82577051 4.27570406 16.53019683 +H 7.36890248 3.0042599 17.66338138 +H 5.14110983 2.01871529 17.72513379 +H 3.88315307 2.36994004 16.53597545 +H 4.3627244 3.60292668 17.70391266 + + The two lowest frequencies, 22.5 and 88.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 64, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.487,0.0630329,-7.12821e-05,4.65196e-08,-1.26167e-11,276.31,38.7774], Tmin=(298.15,'K'), Tmax=(863.757,'K')), NASAPolynomial(coeffs=[3.11678,0.0324469,-1.81588e-05,5.51203e-09,-7.46001e-13,-864.337,7.88614], Tmin=(863.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.888683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.966823495852802 [kcal/mol] +Sf298: 69.3849582715297 [cal/(mol-K)] +N 11.20849422 11.15588353 11.15588353 +C 10.71442007 10.64299296 10.64299296 +C 11.73701051 11.0230363 11.0230363 +C 13.01986095 11.28217713 11.28217713 +H 10.26461465 9.67065085 9.67065085 +H 11.16853938 10.58163957 10.58163957 +H 9.90379448 11.37755875 11.37755875 +H 11.8908778 11.18993565 11.18993565 +H 10.44735631 10.52926717 10.52926717 +H 13.74438782 11.55361238 11.55361238 +H 13.36057024 11.24697498 11.24697498 +""", +) + + +entry( + index = 65, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.312357,0.0264825,-4.12001e-05,3.76452e-08,-1.39558e-11,-174.192,-0.709289], Tmin=(298.15,'K'), Tmax=(655.135,'K')), NASAPolynomial(coeffs=[2.2274,0.0109761,-5.69754e-06,1.51867e-09,-1.70252e-13,-506.977,-11.8881], Tmin=(655.135,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.10537,'kJ/mol'), Cp0=(6.21335e-11,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2178130673347605 [kcal/mol] +Sf298: 7.706704459147033 [cal/(mol-K)] +40 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02596446 1.49250906 12.22000349 +Cu 2.55679718 1.48349363 12.1868363 +Cu 5.13792305 1.49154921 12.22761153 +Cu 1.2578257 3.71430051 12.22203366 +Cu 3.854544 3.71263187 12.22544735 +Cu 6.41242989 3.70850131 12.21495894 +Cu 2.55685504 5.93377618 12.20379716 +Cu 5.12957987 5.91880452 12.22236804 +Cu 7.69423408 5.91820681 12.22676217 +Cu -0.06035396 -0.00936477 14.30483583 +Cu 2.51172113 0.02248012 14.29554141 +Cu 5.0833878 -0.00270929 14.30925375 +Cu 1.24245001 2.20381797 14.29063788 +Cu 3.78471357 2.20951756 14.29612975 +Cu 6.36929608 2.24350965 14.39044888 +Cu 2.512266 4.44548074 14.30530183 +Cu 5.09819767 4.43767321 14.38440548 +Cu 7.64181764 4.44003427 14.38836549 +C 6.4202867 3.70724353 16.14965852 +H 7.30014752 4.21597667 16.56673208 +H 6.42566581 2.69478772 16.57392263 +H 5.54390448 4.21515708 16.57133551 +""", +) + + +entry( + index = 66, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 67, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 68, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 69, + label = "1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.44192,0.0148604,-7.60678e-06,1.43816e-09,6.184e-14,-489.35,1.68662], Tmin=(298.15,'K'), Tmax=(1050.23,'K')), NASAPolynomial(coeffs=[1.50668,0.0151011,-8.64674e-06,2.5402e-09,-3.05682e-13,-529.833,1.24302], Tmin=(1050.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.5341,'kJ/mol'), Cp0=(8.31506,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.065012898661246 [kcal/mol] +Sf298: 27.830407184247882 [cal/(mol-K)] +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02236896 1.48192478 12.24039656 +Cu 2.56475026 1.46907923 12.19255882 +Cu 5.14932498 1.48549318 12.26043447 +Cu 1.27597145 3.6982334 12.20695328 +Cu 3.84663837 3.69964955 12.20781597 +Cu 6.41334559 3.68459677 12.23851167 +Cu 2.56090283 5.92733862 12.21055708 +Cu 5.13271566 5.92602715 12.20104022 +Cu 7.69948982 5.92702517 12.19833911 +Cu -0.03299729 -0.05575808 14.30466275 +Cu 2.52864773 -0.04502828 14.31242056 +Cu 5.08725614 -0.0512299 14.30580936 +Cu 1.27273143 2.17496632 14.28906869 +Cu 3.79080922 2.19055028 14.30072296 +Cu 6.38080014 2.18415123 14.50925974 +Cu 2.51840006 4.41103154 14.31989662 +Cu 5.08098351 4.42126716 14.30418156 +Cu 7.67127533 4.41992522 14.29675729 +N 6.5255678 2.21641094 16.59298717 +C 5.67416863 2.01679665 17.52630229 +H 5.93380932 2.08260902 18.58234812 +H 4.64778489 1.77115432 17.26208302 +H 7.46029413 2.44031208 16.9388287 + + The two lowest frequencies, 0.0 and 72.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 70, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 71, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.886955,0.024738,-3.26087e-05,2.56536e-08,-8.39414e-12,-13493,4.52489], Tmin=(298.15,'K'), Tmax=(720.081,'K')), NASAPolynomial(coeffs=[3.05468,0.0126965,-7.52516e-06,2.43087e-09,-3.31637e-13,-13805.2,-5.22127], Tmin=(720.081,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.761,'kJ/mol'), Cp0=(8.54739,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.58422854251486 [kcal/mol] +Sf298: 31.222459422589434 [cal/(mol-K)] +41 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.04494636 1.5077041 12.24155098 +Cu 2.53734384 1.49782533 12.20140169 +Cu 5.12138327 1.50523168 12.24378198 +Cu 1.25402217 3.72399005 12.21176034 +Cu 3.82629018 3.72386256 12.20527471 +Cu 6.39568154 3.70935742 12.24472318 +Cu 2.54048392 5.95115652 12.21030469 +Cu 5.11172091 5.95180073 12.20115085 +Cu 7.67699937 5.9508587 12.19877813 +Cu -0.05827432 0.02085043 14.30789434 +Cu 2.50731231 0.03378774 14.31133885 +Cu 5.06890972 0.01789247 14.3034886 +Cu 1.23482749 2.26174654 14.30841479 +Cu 3.77532516 2.26341871 14.29834637 +Cu 6.36231385 2.25749449 14.46010969 +Cu 2.50761271 4.48430814 14.31726275 +Cu 5.06486692 4.49720622 14.29769597 +Cu 7.65448945 4.49812079 14.30551125 +O 7.42647591 1.81184538 17.37286531 +N 6.24507925 2.29984049 16.67447617 +H 6.08163055 3.26348578 16.9744375 +H 5.44956613 1.73134287 16.97409089 +H 7.23746077 1.89253132 18.32363532 + + The two lowest frequencies, 0.0 and 16.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 72, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79152,0.0554612,-5.73387e-05,3.74713e-08,-1.07186e-11,1874.13,37.3888], Tmin=(298.15,'K'), Tmax=(807.411,'K')), NASAPolynomial(coeffs=[1.53744,0.0340162,-1.75005e-05,4.57921e-09,-5.34663e-13,1175.05,17.4299], Tmin=(807.411,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.5731,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.096532737526977 [kcal/mol] +Sf298: 71.09451894285993 [cal/(mol-K)] +N 12.86461944 10.86123164 10.86123164 +C 10.55386569 11.59735761 11.59735761 +C 14.25631904 11.02473159 11.02473159 +C 12.00690152 11.68445205 11.68445205 +H 10.36389955 10.73081494 10.73081494 +H 10.24159614 12.50445903 12.50445903 +H 9.94079135 11.53308493 11.53308493 +H 14.86886292 11.1386389 11.1386389 +H 14.59523699 10.11444364 10.11444364 +H 14.4339496 11.88532226 11.88532226 +H 12.29551214 12.50992741 12.50992741 +""", +) + + +entry( + index = 73, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.8469,0.0197592,-3.10315e-05,3.45155e-08,-1.66646e-11,2401.55,-8.73102], Tmin=(298.15,'K'), Tmax=(542.964,'K')), NASAPolynomial(coeffs=[2.71132,0.0123682,-7.78722e-06,2.50603e-09,-3.28814e-13,2322.76,-12.2346], Tmin=(542.964,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(21.354,'kJ/mol'), Cp0=(0.00380876,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.185254786838389 [kcal/mol] +Sf298: 13.061804357902176 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00632391 1.42984138 12.21295082 +Cu 2.5858685 1.44003575 12.23507045 +Cu 5.13832625 1.43416403 12.22144073 +Cu 1.28865597 3.6442278 12.2026468 +Cu 3.86451487 3.64558221 12.23575951 +Cu 6.42036189 3.64706589 12.22236979 +Cu 2.57510646 5.87393074 12.20146201 +Cu 5.14080264 5.85356881 12.22834372 +Cu 7.70547319 5.8804854 12.20103156 +Cu -0.00276046 -0.07114396 14.30514859 +Cu 2.57269445 -0.07147296 14.30610032 +Cu 5.14300556 -0.10396572 14.29742889 +Cu 1.28020386 2.15139873 14.311673 +Cu 3.83674184 2.09833135 14.41445943 +Cu 6.4464869 2.12990071 14.34864038 +Cu 2.55555542 4.38321154 14.29582145 +Cu 5.17675613 4.43232888 14.4049105 +Cu 7.7332555 4.38407234 14.29672086 +N 4.91931977 3.04304591 15.77985259 +C 5.13651476 2.92990983 17.03542313 +H 5.65044261 3.71151235 17.60741556 +H 4.81583222 2.0460613 17.59964054 +""", +) + + +entry( + index = 74, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9148,0.0796302,-8.10205e-05,4.71963e-08,-1.16329e-11,-59963,47.1949], Tmin=(298.15,'K'), Tmax=(920.326,'K')), NASAPolynomial(coeffs=[2.60593,0.0469448,-2.77509e-05,8.61095e-09,-1.15202e-12,-61347.3,11.5357], Tmin=(920.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788105 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 75, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.23677,0.0354783,-3.79869e-05,2.21919e-08,-5.36882e-12,16306.3,11.946], Tmin=(298.15,'K'), Tmax=(933.96,'K')), NASAPolynomial(coeffs=[2.3808,0.0199842,-1.31015e-05,4.4279e-09,-6.1361e-13,15630.6,-5.25941], Tmin=(933.96,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.525,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.218153651007455 [kcal/mol] +Sf298: 27.763221072723265 [cal/(mol-K)] +42 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01403052 1.47186991 12.22057624 +Cu 2.57626507 1.47182103 12.22434879 +Cu 5.13423266 1.47628515 12.21156137 +Cu 1.28071669 3.68734971 12.21061436 +Cu 3.85194177 3.68730299 12.20779801 +Cu 6.4170788 3.6884111 12.20708788 +Cu 2.56706821 5.91923476 12.20929861 +Cu 5.13495794 5.89920816 12.21382839 +Cu 7.70257893 5.91905258 12.2110764 +Cu -0.01718887 -0.05567038 14.31177032 +Cu 2.54727167 -0.05066023 14.31410551 +Cu 5.11782964 -0.06238295 14.32050157 +Cu 1.27085864 2.16141362 14.31451947 +Cu 3.82006547 2.16402775 14.41969999 +Cu 6.43051706 2.15024045 14.40316036 +Cu 2.53069848 4.40336747 14.3186087 +Cu 5.1113792 4.43523893 14.37370016 +Cu 7.69308921 4.39618956 14.32001371 +C 5.15907729 2.89973388 17.06370799 +C 5.07744867 3.96640249 17.89592532 +C 5.14394719 2.95363596 15.63224685 +H 5.23745173 1.90724624 17.51184611 +H 4.99315539 4.9746478 17.505875 +H 5.09437171 3.83974771 18.97077179 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 76, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98191,0.0529576,-6.44514e-05,4.19749e-08,-1.11197e-11,24597.3,10.4312], Tmin=(298.15,'K'), Tmax=(877.611,'K')), NASAPolynomial(coeffs=[3.11425,0.025172,-1.69601e-05,5.89828e-09,-8.42601e-13,23527.3,-18.1833], Tmin=(877.611,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(203.285,'kJ/mol'), Cp0=(0.0478023,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.811094534125566 [kcal/mol] +Sf298: 13.33606356424198 [cal/(mol-K)] +43 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00044658 1.47969337 12.20798922 +Cu 2.57488139 1.49682994 12.2883225 +Cu 5.14711738 1.48002665 12.20816984 +Cu 1.28789453 3.69595302 12.2142851 +Cu 3.85945167 3.69441588 12.21063452 +Cu 6.42863531 3.70761624 12.22621623 +Cu 2.57522051 5.93014171 12.20599089 +Cu 5.14823194 5.91335925 12.22622139 +Cu 7.70989828 5.91201436 12.22694599 +Cu 0.03171428 -0.0465114 14.31824485 +Cu 2.60413799 -0.02400039 14.33630245 +Cu 5.16888963 -0.04825168 14.31715625 +Cu 1.25577528 2.17432631 14.40892534 +Cu 3.92014456 2.17986826 14.40860757 +Cu 6.44024488 2.12028679 14.35767981 +Cu 2.60453874 4.43391128 14.28822789 +Cu 5.12869834 4.45968045 14.39770641 +Cu 7.77291465 4.46081945 14.40590433 +C 6.46007108 3.07013523 16.67845784 +C 5.17611382 3.06638954 15.84772899 +C 7.74675303 3.07288149 15.85371002 +H 6.45584515 3.96161146 17.33237173 +H 6.4601003 2.21029371 17.36855184 +H 4.32292523 2.86450118 16.51276389 +H 8.59994324 2.88889402 16.52329666 +""", +) + + +entry( + index = 77, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 78, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.213588,0.0356108,-4.57825e-05,3.04697e-08,-8.20997e-12,-88966.1,9.18918], Tmin=(298.15,'K'), Tmax=(852.705,'K')), NASAPolynomial(coeffs=[3.73103,0.0171067,-1.32315e-05,5.02037e-09,-7.48582e-13,-89638.8,-9.21277], Tmin=(852.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-739.876,'kJ/mol'), Cp0=(8.31986,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -174.46910389701395 [kcal/mol] +Sf298: 33.3932854217235 [cal/(mol-K)] +41 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01544085 1.4712751 12.25234257 +Cu 2.55604965 1.46488745 12.20942299 +Cu 5.14289675 1.47469167 12.22791221 +Cu 1.27715693 3.66709282 12.22273916 +Cu 3.84615427 3.69477129 12.1975643 +Cu 6.41589303 3.67305945 12.22388617 +Cu 2.573229 5.9273168 12.22269488 +Cu 5.12823181 5.92851212 12.20765845 +Cu 7.7070325 5.90837978 12.18388779 +Cu -0.02777036 -0.05794123 14.35150917 +Cu 2.58322791 -0.07062218 14.27135779 +Cu 5.10072278 -0.05314987 14.29213782 +Cu 1.27054182 2.17763548 14.35972981 +Cu 3.79771806 2.19205399 14.28747013 +Cu 6.34499602 2.21244289 14.39908413 +Cu 2.52467444 4.40910447 14.30950278 +Cu 5.08269789 4.42363141 14.28334303 +Cu 7.67900767 4.40919816 14.29092849 +O 7.65114202 1.4466134 18.26742013 +O 8.41446063 1.00105539 16.22640393 +O 6.46192721 2.13851529 16.48041155 +C 7.48728527 1.54106151 16.92297162 +H 6.89035485 1.88914333 18.67709144 + + The two lowest frequencies, 36.1 and 73.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 79, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00548,0.0841365,-8.12177e-05,4.6931e-08,-1.17893e-11,-32923.1,48.991], Tmin=(298.15,'K'), Tmax=(894.893,'K')), NASAPolynomial(coeffs=[1.84693,0.0535072,-2.98769e-05,8.68336e-09,-1.10422e-12,-34149.5,16.6932], Tmin=(894.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.97,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00396465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.216092274980376 [kcal/mol] +Sf298: 84.12150070480659 [cal/(mol-K)] +O 13.65829433 12.00822649 12.00822649 +C 14.26749993 10.98756337 10.98756337 +C 11.94639586 12.07657349 12.07657349 +C 15.63722749 10.6376864 10.6376864 +C 10.87898609 11.11501506 11.11501506 +C 13.33394039 11.72426216 11.72426216 +H 13.73907979 10.08610114 10.08610114 +H 14.36222681 11.60816413 11.60816413 +H 11.94071184 12.05150009 12.05150009 +H 11.72080104 13.09677278 13.09677278 +H 16.23434147 10.09922138 10.09922138 +H 15.53843774 10.01159899 10.01159899 +H 16.1796011 11.53727688 11.53727688 +H 10.87733698 11.13438124 11.13438124 +H 11.06576426 10.08837461 10.08837461 +H 9.8873282 11.40299413 11.40299413 +""", +) + + +entry( + index = 80, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.412634,0.0342223,-3.53246e-05,2.1566e-08,-5.73344e-12,-17158.7,5.22945], Tmin=(298.15,'K'), Tmax=(817.59,'K')), NASAPolynomial(coeffs=[2.65685,0.0232427,-1.51809e-05,5.14091e-09,-7.11052e-13,-17525.7,-5.14563], Tmin=(817.59,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.424,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.37398128810698 [kcal/mol] +Sf298: 32.5682676288492 [cal/(mol-K)] +43 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01172755 1.49691042 12.25197753 +Cu 2.56724926 1.4824004 12.1870306 +Cu 5.15977408 1.49790165 12.20466221 +Cu 1.29305378 3.71243025 12.20459376 +Cu 3.87711128 3.71979112 12.20432908 +Cu 6.43083551 3.71297694 12.22633024 +Cu 2.58982792 5.94550597 12.20535628 +Cu 5.14462448 5.91704632 12.25235392 +Cu 7.71564951 5.93929661 12.20476636 +Cu 0.05327963 0.03126798 14.3622943 +Cu 2.6178769 0.03120531 14.30952116 +Cu 5.20738734 0.04557203 14.30069682 +Cu 1.33512727 2.25254152 14.30954965 +Cu 3.8566425 2.2280502 14.23906348 +Cu 6.45998917 2.27469998 14.45585502 +Cu 2.64279863 4.48761381 14.30075787 +Cu 5.19932493 4.45795616 14.45620143 +Cu 7.82624404 4.51894082 14.28317524 +O 6.95114276 4.01787522 16.72445954 +C 4.92444319 2.84033081 17.14380314 +C 5.87772382 3.39365636 16.10960286 +H 4.06979997 2.3304424 16.69694268 +H 5.44476041 2.11901683 17.79157366 +H 4.53898506 3.65210024 17.77723136 +H 6.88826451 3.97494547 17.6974563 + + The two lowest frequencies, 0.0 and 77.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 81, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.668581,0.0276663,-4.78527e-05,4.14256e-08,-1.38108e-11,-5462.43,1.13806], Tmin=(298.15,'K'), Tmax=(740.854,'K')), NASAPolynomial(coeffs=[3.44845,0.00543458,-2.83413e-06,9.09337e-10,-1.36734e-13,-6072.37,-17.4887], Tmin=(740.854,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.2654,'kJ/mol'), Cp0=(0.000471719,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.499172879753441 [kcal/mol] +Sf298: 7.525702441286162 [cal/(mol-K)] +39 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05289608 1.50418455 12.24060041 +Cu 2.52399157 1.50522283 12.19853321 +Cu 5.10670595 1.51194033 12.21952323 +Cu 1.22884156 3.74076939 12.19640821 +Cu 3.81250598 3.73534746 12.2081927 +Cu 6.3753123 3.70841473 12.25103274 +Cu 2.53494326 5.96328595 12.22112867 +Cu 5.06727228 5.97165684 12.24943129 +Cu 7.64817984 5.95694877 12.18588301 +Cu -0.04329435 0.02009382 14.47105467 +Cu 2.51509799 0.03896825 14.31077308 +Cu 5.03465167 0.00707438 14.24657309 +Cu 1.28256709 2.29539135 14.25797729 +Cu 3.79680546 2.2629307 14.30662517 +Cu 6.36237195 2.27835169 14.45921296 +Cu 2.51039107 4.48585723 14.30530032 +Cu 5.07605961 4.48467192 14.3207664 +Cu 7.65006927 4.49170521 14.31073926 +N 6.9867369 1.13857603 15.99787461 +H 6.27044183 0.73391448 16.59507975 +H 7.68408736 1.54315392 16.61739662 +""", +) + + +entry( + index = 82, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0370221,0.0269899,-5.02874e-05,4.7843e-08,-1.76043e-11,10038.6,-1.69211], Tmin=(298.15,'K'), Tmax=(672.723,'K')), NASAPolynomial(coeffs=[3.55168,0.00565034,-2.70277e-06,6.83915e-10,-7.778e-14,9555.83,-17.5827], Tmin=(672.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.0726,'kJ/mol'), Cp0=(4.31958e-05,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.597900614501313 [kcal/mol] +Sf298: 8.533939199146849 [cal/(mol-K)] +39 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00259633 1.47915618 12.22910868 +Cu 2.60092191 1.48807437 12.22508613 +Cu 5.14920597 1.47974809 12.20906409 +Cu 1.29437366 3.69583846 12.20964498 +Cu 3.86729175 3.70041945 12.20981552 +Cu 6.42979133 3.69604099 12.22655933 +Cu 2.58649568 5.92967167 12.20891674 +Cu 5.14963837 5.90244735 12.22755449 +Cu 7.71612361 5.92885421 12.20823991 +Cu 0.06336949 -0.02588608 14.31901163 +Cu 2.62865202 -0.02385588 14.30623155 +Cu 5.20054706 -0.03745871 14.31567587 +Cu 1.34381482 2.19869679 14.30527338 +Cu 3.91555428 2.20139265 14.36755886 +Cu 6.48359445 2.16740724 14.41700012 +Cu 2.62156848 4.43473426 14.31467279 +Cu 5.17914589 4.44330036 14.42447997 +Cu 7.78472764 4.44072888 14.29458351 +C 5.24710189 2.9630615 15.81329753 +H 4.4399935 2.51026005 16.41487925 +H 5.96034324 3.34657826 16.55020749 +""", +) + + +entry( + index = 83, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.259793,0.0228942,-4.62681e-05,4.34288e-08,-1.54012e-11,-32041.4,-3.09189], Tmin=(298.15,'K'), Tmax=(701.389,'K')), NASAPolynomial(coeffs=[3.96628,0.00175644,-1.06297e-06,4.61997e-10,-8.6435e-14,-32561.4,-19.6589], Tmin=(701.389,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-265.644,'kJ/mol'), Cp0=(2.95632e-09,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.15428901470207 [kcal/mol] +Sf298: 6.973092347556279 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04413755 1.52140111 12.22006896 +Cu 2.64130272 1.52496779 12.21820697 +Cu 5.19592868 1.5263807 12.23074713 +Cu 1.34131978 3.73721173 12.19748402 +Cu 3.91985755 3.73660885 12.23072537 +Cu 6.47210376 3.73666292 12.23215131 +Cu 2.62939843 5.96835339 12.1981366 +Cu 5.19372511 5.95294292 12.2200877 +Cu 7.76123484 5.96844836 12.19748126 +Cu 0.07446887 0.04298498 14.30560068 +Cu 2.65085663 0.04984195 14.30163478 +Cu 5.21531464 0.02515247 14.29085851 +Cu 1.36859456 2.27080142 14.30161409 +Cu 3.87282917 2.23595401 14.37798473 +Cu 6.58375069 2.23582766 14.37548413 +Cu 2.62945576 4.50401594 14.29086812 +Cu 5.22821546 4.58375266 14.37554251 +Cu 7.81702702 4.51315088 14.29228871 +O 5.23054042 3.0197622 15.702759 +H 5.22751285 3.01787085 16.66957658 +""", +) + + +entry( + index = 84, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.18193,0.0153051,-3.71993e-05,4.68237e-08,-2.29862e-11,-24530.9,-10.624], Tmin=(298.15,'K'), Tmax=(502.348,'K')), NASAPolynomial(coeffs=[3.63876,0.00370574,-2.56612e-06,8.65165e-10,-1.15899e-13,-24677.3,-16.6495], Tmin=(502.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.38,'kJ/mol'), Cp0=(1.56536e-05,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.59550673490882 [kcal/mol] +Sf298: 10.102156212002836 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00852883 1.48834115 12.23724082 +Cu 2.57790704 1.48835306 12.23727017 +Cu 5.138717 1.48774471 12.22785102 +Cu 1.28474168 3.70735191 12.21682946 +Cu 3.85786092 3.70638826 12.22786616 +Cu 6.41972959 3.70637601 12.22784099 +Cu 2.57043514 5.93437295 12.21680755 +Cu 5.13874538 5.92384561 12.23725672 +Cu 7.70701378 5.93434159 12.21683253 +Cu 0.00025986 0.00035506 14.35033863 +Cu 2.56867675 0.00040583 14.35035063 +Cu 5.13836243 -0.02253034 14.32992231 +Cu 1.2846921 2.22505638 14.35031524 +Cu 3.8412272 2.21790164 14.39752632 +Cu 6.43607893 2.21768357 14.39740643 +Cu 2.55015379 4.46197725 14.32994254 +Cu 5.13908432 4.46496611 14.39743083 +Cu 7.72789878 4.46159417 14.32994686 +O 5.13884977 2.96678356 17.03755208 +C 5.13878596 2.96683411 15.86263144 +""", +) + + +entry( + index = 85, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.44169,0.0443231,-4.0458e-05,1.95237e-08,-3.77489e-12,16036.1,17.2086], Tmin=(298.15,'K'), Tmax=(949.306,'K')), NASAPolynomial(coeffs=[2.22453,0.026985,-1.67334e-05,5.44096e-09,-7.45188e-13,15045.5,-5.61189], Tmin=(949.306,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(131.366,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.69573205175782 [kcal/mol] +Sf298: 29.55906629061985 [cal/(mol-K)] +44 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.06735434 1.52117891 12.24352577 +Cu 2.50762493 1.51330792 12.21022958 +Cu 5.09223553 1.52061318 12.22441425 +Cu 1.22376941 3.72466361 12.225219 +Cu 3.79872555 3.73806461 12.20627872 +Cu 6.36744408 3.72850848 12.2252349 +Cu 2.52216541 5.97311572 12.21896997 +Cu 5.08349606 5.96822926 12.20486341 +Cu 7.63283199 5.9766574 12.23497047 +Cu -0.06477424 -0.01250873 14.37219944 +Cu 2.48868366 0.04244337 14.38846193 +Cu 5.06450642 0.03133035 14.30785178 +Cu 1.24308488 2.26551552 14.40327789 +Cu 3.78151749 2.27171884 14.30699408 +Cu 6.32884053 2.27322606 14.46627183 +Cu 2.49422159 4.48468531 14.31602782 +Cu 5.06219874 4.47915254 14.30413428 +Cu 7.64264382 4.49410003 14.30847088 +C 7.77925359 1.3586902 16.94135472 +C 6.53717964 2.15465837 16.50355873 +C 8.73680961 0.84083718 15.86783735 +H 8.37568057 1.96975682 17.63820217 +H 7.46001133 0.48582871 17.53315041 +H 5.61726887 1.71405726 16.89468434 +H 6.57635992 3.18746297 16.85798767 +H 9.57574669 0.35388866 16.40189281 + + The two lowest frequencies, 73.2 and 83.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 86, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.22085,0.0247426,-3.39547e-05,2.64664e-08,-8.5176e-12,13136.7,-0.415748], Tmin=(298.15,'K'), Tmax=(729.413,'K')), NASAPolynomial(coeffs=[2.08119,0.0121184,-7.9934e-06,2.73818e-09,-3.8486e-13,12800.9,-10.7954], Tmin=(729.413,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(109.609,'kJ/mol'), Cp0=(0.000377306,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.658278087259916 [kcal/mol] +Sf298: 8.760304856507124 [cal/(mol-K)] +40 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01465966 1.503174 12.2271479 +Cu 2.59358414 1.5056217 12.22708364 +Cu 5.14247677 1.50208942 12.21207272 +Cu 1.28765919 3.71776872 12.21039037 +Cu 3.86084801 3.71696387 12.21935432 +Cu 6.42208852 3.71609099 12.22125687 +Cu 2.57759225 5.94789979 12.20935251 +Cu 5.14188664 5.93114897 12.22817253 +Cu 7.70750744 5.94620923 12.21012002 +Cu 0.01418959 0.05930108 14.32254352 +Cu 2.57430268 0.05910918 14.31739219 +Cu 5.14679041 0.05846925 14.3139478 +Cu 1.29446138 2.28500816 14.30318638 +Cu 3.8545169 2.26863611 14.41099249 +Cu 6.44474784 2.26302857 14.41750974 +Cu 2.56184537 4.52305242 14.31265695 +Cu 5.14135136 4.53183956 14.41924791 +Cu 7.72958477 4.51835464 14.31097368 +C 5.11279197 2.9392295 17.07207021 +C 5.14518554 3.03456074 15.73396575 +H 5.01334922 3.81524025 17.7130647 +H 5.19345835 1.98327934 17.58894779 +""", +) + + +entry( + index = 87, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72959,0.0545643,-6.0717e-05,4.06987e-08,-1.15934e-11,-44577.9,37.1877], Tmin=(298.15,'K'), Tmax=(819.9,'K')), NASAPolynomial(coeffs=[2.25088,0.0302646,-1.62574e-05,4.54557e-09,-5.68915e-13,-45394.6,14.1492], Tmin=(819.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.30318227910767 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 88, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.56131,0.0239253,-2.79209e-05,1.96465e-08,-5.88735e-12,5831.8,4.03254], Tmin=(298.15,'K'), Tmax=(763.387,'K')), NASAPolynomial(coeffs=[2.42646,0.0141523,-8.7178e-06,2.87648e-09,-3.95421e-13,5547.03,-4.46217], Tmin=(763.387,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.664,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.614485363482395 [kcal/mol] +Sf298: 26.394208090774878 [cal/(mol-K)] +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00430416 1.48639762 12.19344006 +Cu 2.57506345 1.50021778 12.26398382 +Cu 5.1115898 1.50151891 12.21429018 +Cu 1.26496258 3.7150738 12.1956042 +Cu 3.84226124 3.71590483 12.22698839 +Cu 6.39470562 3.72408569 12.21479975 +Cu 2.55415035 5.948204 12.1957492 +Cu 5.12759708 5.92125638 12.26487813 +Cu 7.68530122 5.94702526 12.21228529 +Cu -0.05912276 0.02842421 14.31759774 +Cu 2.51147252 0.0338805 14.37621555 +Cu 5.07058535 0.04467412 14.31795446 +Cu 1.23134814 2.26240634 14.3161673 +Cu 3.81280306 2.28458241 14.47884012 +Cu 6.41522649 2.23123823 14.25679733 +Cu 2.44876261 4.51942809 14.25455474 +Cu 5.06413776 4.45971648 14.48419014 +Cu 7.63559344 4.4893993 14.3169908 +N 3.75946192 3.74267327 17.12453432 +C 4.58779763 3.28704489 16.16551533 +H 3.94790709 3.62120351 18.11099573 +H 2.90094877 4.22352718 16.88688688 +H 5.44190232 2.80290009 16.64746842 + + The two lowest frequencies, 0.0 and 82.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 89, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98853,0.0692743,-9.13987e-05,6.66124e-08,-1.97525e-11,-31507.7,39.1701], Tmin=(298.15,'K'), Tmax=(804.091,'K')), NASAPolynomial(coeffs=[4.95426,0.0297634,-1.76946e-05,5.50634e-09,-7.54465e-13,-32785.1,2.58239], Tmin=(804.091,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.754,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.629327343549434 [kcal/mol] +Sf298: 78.05405357294606 [cal/(mol-K)] +O 9.59523671 12.18649689 12.18649689 +O 15.11982895 11.84170521 11.84170521 +C 11.58363808 11.56839534 11.56839534 +C 12.83538495 11.16890726 11.16890726 +C 10.71215258 12.47422811 12.47422811 +C 14.04567154 11.52512942 11.52512942 +H 11.00137995 10.69164185 10.69164185 +H 11.85618526 12.12425565 12.12425565 +H 12.75824789 10.5595057 10.5595057 +H 11.19531599 13.42797102 13.42797102 +""", +) + + +entry( + index = 90, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0584774,0.0135439,-2.49399e-05,2.13679e-08,-7.01859e-12,-23844,-1.22048], Tmin=(298.15,'K'), Tmax=(744.326,'K')), NASAPolynomial(coeffs=[2.04813,0.00222325,-2.12637e-06,9.34931e-10,-1.55786e-13,-24157.6,-10.7616], Tmin=(744.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-197.96,'kJ/mol'), Cp0=(1.31619e-18,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.58256056815625 [kcal/mol] +Sf298: 3.0796361962952097 [cal/(mol-K)] +37 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00297447 1.49909219 12.2145558 +Cu 2.60283906 1.50275064 12.2124549 +Cu 5.14998412 1.49486586 12.22059116 +Cu 1.29587641 3.71162368 12.19817021 +Cu 3.86954822 3.71255068 12.22056591 +Cu 6.42772761 3.71105238 12.22047023 +Cu 2.58935804 5.94524575 12.1990921 +Cu 5.1508288 5.92332045 12.21450741 +Cu 7.71636751 5.94184657 12.19818927 +Cu 0.05461867 0.03156636 14.29004272 +Cu 2.61082209 0.02055272 14.28279278 +Cu 5.18717193 -0.007154 14.2953302 +Cu 1.32319911 2.25067168 14.28281554 +Cu 3.81780624 2.20414974 14.40034993 +Cu 6.51089117 2.20624845 14.39452014 +Cu 2.58736822 4.49579022 14.29533212 +Cu 5.16604674 4.5356238 14.39437119 +Cu 7.76592763 4.48368145 14.29541335 +O 5.16605405 2.98277231 15.50330516 +""", +) + + +entry( + index = 91, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.22235,0.0194311,-2.61471e-05,2.08441e-08,-6.92846e-12,-12146.2,1.72825], Tmin=(298.15,'K'), Tmax=(706.329,'K')), NASAPolynomial(coeffs=[2.87527,0.0100705,-6.26874e-06,2.08225e-09,-2.87928e-13,-12379.7,-5.67152], Tmin=(706.329,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-100.421,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.081776910442564 [kcal/mol] +Sf298: 26.81090111904926 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04216926 1.521007 12.22173035 +Cu 2.63475394 1.52291899 12.2160015 +Cu 5.19374137 1.5267524 12.23199086 +Cu 1.33785408 3.73678664 12.19869493 +Cu 3.91700696 3.73714152 12.22793831 +Cu 6.46978454 3.73577096 12.23167901 +Cu 2.62714305 5.96864911 12.19913719 +Cu 5.19106026 5.95460587 12.21893898 +Cu 7.75881315 5.96785423 12.19937951 +Cu 0.06697195 0.0410605 14.31013366 +Cu 2.6406724 0.04572484 14.30593975 +Cu 5.20923757 0.02684178 14.29496822 +Cu 1.3568891 2.26705393 14.30768539 +Cu 3.85676319 2.2340112 14.36588034 +Cu 6.56980628 2.24076146 14.37468771 +Cu 2.62080177 4.50277132 14.29205859 +Cu 5.21932872 4.57501588 14.36178061 +Cu 7.80911918 4.51146379 14.29738758 +O 5.22045873 3.03417901 15.70111288 +N 5.31367285 3.15304954 17.16937604 +H 4.45523737 3.65210607 17.42090619 +H 5.16448618 2.19370481 17.49553789 + + The two lowest frequencies, 49.6 and 76.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 92, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01626,0.0357772,-4.95565e-05,3.75806e-08,-1.15248e-11,4350.67,2.55398], Tmin=(298.15,'K'), Tmax=(773.326,'K')), NASAPolynomial(coeffs=[2.92658,0.015384,-1.00021e-05,3.48326e-09,-5.02368e-13,3740.82,-15.4546], Tmin=(773.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.2064,'kJ/mol'), Cp0=(6.62205e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.468458129711658 [kcal/mol] +Sf298: 10.997628972271851 [cal/(mol-K)] +41 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01583883 1.47595231 12.17326241 +Cu 2.60439055 1.49346912 12.23112776 +Cu 5.13859507 1.49109784 12.21496249 +Cu 1.30586662 3.70962362 12.21880309 +Cu 3.85652704 3.70835299 12.2800544 +Cu 6.41711636 3.70662928 12.21441781 +Cu 2.5802074 5.9171783 12.22031888 +Cu 5.14835639 5.90132368 12.23281987 +Cu 7.71468445 5.93130093 12.20135144 +Cu 0.05373244 0.00309423 14.28726796 +Cu 2.62106531 -0.02442433 14.31260707 +Cu 5.17351418 0.01302599 14.28985618 +Cu 1.31700922 2.18411416 14.2855464 +Cu 3.90085251 2.17994104 14.43167026 +Cu 6.50811284 2.17995574 14.26996274 +Cu 2.50057343 4.49327895 14.38113206 +Cu 5.20295673 4.44407525 14.43151296 +Cu 7.7175938 4.41875198 14.28670169 +N 3.11328368 4.1387739 16.40396752 +N 4.32751911 3.44071041 15.97414005 +H 3.34270001 4.9625618 16.96172574 +H 2.51667202 3.52608278 16.96156241 +H 4.86169944 3.13238917 16.78658268 +""", +) + + +entry( + index = 93, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.97003,0.0968217,-9.80645e-05,5.70386e-08,-1.40619e-11,-52373.3,52.7859], Tmin=(298.15,'K'), Tmax=(919.488,'K')), NASAPolynomial(coeffs=[3.08817,0.0574179,-3.37862e-05,1.04361e-08,-1.39168e-12,-54039.1,9.84527], Tmin=(919.488,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.214,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00422217,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.57739519731365 [kcal/mol] +Sf298: 86.93652489636207 [cal/(mol-K)] +O 15.21290588 9.98219095 9.98219095 +O 13.53178983 12.38051282 12.38051282 +C 13.82527971 11.62218319 11.62218319 +C 11.48954183 12.04156294 12.04156294 +C 15.23291567 11.15090183 11.15090183 +C 10.96574047 10.68088854 10.68088854 +C 13.0007388 12.07506552 12.07506552 +H 11.0619625 12.84380221 12.84380221 +H 11.19465205 12.18578501 12.18578501 +H 13.88656684 12.47567571 12.47567571 +H 13.28734156 10.83503205 10.83503205 +H 15.76828009 10.86098863 10.86098863 +H 15.78741876 11.96281448 11.96281448 +H 11.21200177 10.54817734 10.54817734 +H 11.40594462 9.85129991 9.85129991 +H 9.88248138 10.62293096 10.62293096 +H 14.93740058 10.26899946 10.26899946 +""", +) + + +entry( + index = 94, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13761,0.0869469,-9.76468e-05,6.11245e-08,-1.57916e-11,-16734.4,46.4484], Tmin=(298.15,'K'), Tmax=(898.317,'K')), NASAPolynomial(coeffs=[4.34129,0.0447369,-2.71605e-05,8.81125e-09,-1.23197e-12,-18437.3,1.73522], Tmin=(898.317,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.386,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.112186789028176 [kcal/mol] +Sf298: 78.0206919936512 [cal/(mol-K)] +O 10.64502961 13.08836587 13.08836587 +C 13.88551899 11.24938107 11.24938107 +C 12.90368004 12.35567658 12.35567658 +C 11.4702149 12.01451543 12.01451543 +C 13.32017682 13.6007851 13.6007851 +C 10.97825965 10.78949926 10.78949926 +H 13.72844657 10.83930656 10.83930656 +H 14.90702277 11.62337929 11.62337929 +H 13.78506782 10.42318963 10.42318963 +H 12.62630159 14.40026746 14.40026746 +H 14.37701163 13.83509994 13.83509994 +H 9.91039801 10.60466825 10.60466825 +H 11.62274046 9.95552187 9.95552187 +H 9.72740933 12.7889404 12.7889404 +""", +) + + +entry( + index = 95, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 96, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.22332,0.0272467,-4.57463e-05,4.17443e-08,-1.51584e-11,10221,-6.28688], Tmin=(298.15,'K'), Tmax=(668.069,'K')), NASAPolynomial(coeffs=[4.18727,0.00950059,-5.90184e-06,1.98394e-09,-2.79773e-13,9824.98,-19.3907], Tmin=(668.069,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(86.4322,'kJ/mol'), Cp0=(0.00119711,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.787306106642433 [kcal/mol] +Sf298: 14.127300552246007 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02718083 1.48954344 12.21805822 +Cu 2.57058669 1.48911378 12.2315772 +Cu 5.12569245 1.48852226 12.22361727 +Cu 1.27211594 3.70068842 12.20347753 +Cu 3.85136578 3.69753634 12.2282578 +Cu 6.40242829 3.70205801 12.22219711 +Cu 2.56124189 5.93158234 12.20253213 +Cu 5.12517628 5.91243077 12.22651239 +Cu 7.69095321 5.93368738 12.20455073 +Cu -0.06110893 -0.00847895 14.31307921 +Cu 2.51009928 -0.0122123 14.31081328 +Cu 5.08526438 -0.04864121 14.30272346 +Cu 1.22010884 2.20377505 14.31827447 +Cu 3.74892837 2.1639932 14.41947967 +Cu 6.39249279 2.18462236 14.40473283 +Cu 2.50266718 4.43341174 14.30947975 +Cu 5.09357267 4.50645122 14.39989699 +Cu 7.6666811 4.43899331 14.30481068 +N 5.04420127 3.01796622 16.98884353 +N 5.00666477 3.0192038 15.6341991 +H 4.97094421 2.10963849 17.43674572 +H 5.71938156 3.64383346 17.41752398 +""", +) + + +entry( + index = 97, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54808,0.044338,-4.35103e-05,2.616e-08,-6.84325e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.44,'K')), NASAPolynomial(coeffs=[1.08338,0.0276483,-1.47464e-05,4.12746e-09,-5.14598e-13,655.657,17.8201], Tmin=(870.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866513 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 98, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 99, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.198201,0.0344373,-5.58339e-05,4.60867e-08,-1.49194e-11,-10382.3,-0.592488], Tmin=(298.15,'K'), Tmax=(747.302,'K')), NASAPolynomial(coeffs=[4.32146,0.0102453,-7.27502e-06,2.76722e-09,-4.2739e-13,-11057.8,-21.0807], Tmin=(747.302,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.6668,'kJ/mol'), Cp0=(0.00294946,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.522702898882493 [kcal/mol] +Sf298: 12.794919561663638 [cal/(mol-K)] +40 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01379044 1.500089 12.23544373 +Cu 2.56080777 1.48548405 12.20276771 +Cu 5.15023118 1.49971309 12.23584117 +Cu 1.26276858 3.70753413 12.2370544 +Cu 3.84009708 3.71036273 12.19582112 +Cu 6.41767379 3.71021258 12.23827258 +Cu 2.54702865 5.94293406 12.19732549 +Cu 5.12818058 5.94035622 12.19176039 +Cu 7.69901971 5.91046238 12.23575524 +Cu -0.06013201 0.01551139 14.28957821 +Cu 2.51672571 -0.00124832 14.29569659 +Cu 5.08441254 0.02834072 14.314183 +Cu 1.32669487 2.19757111 14.32748612 +Cu 3.81470941 2.25660707 14.29889875 +Cu 6.34402257 2.23946764 14.42641509 +Cu 2.52161305 4.49123683 14.29863491 +Cu 5.03697537 4.50365136 14.27373493 +Cu 7.6621198 4.49872371 14.42601825 +O 8.36088401 2.62224511 16.57292278 +N 7.15575902 3.27551423 15.94638489 +H 6.64878495 3.6692413 16.73939474 +H 8.02325497 1.7738784 16.91198019 +""", +) + + +entry( + index = 100, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.16534,0.0235811,-3.83278e-05,2.95578e-08,-8.70165e-12,1079.96,2.87004], Tmin=(298.15,'K'), Tmax=(835.625,'K')), NASAPolynomial(coeffs=[2.98113,0.00373489,-2.7068e-06,1.14253e-09,-2.01427e-13,386.901,-16.3902], Tmin=(835.625,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.6049,'kJ/mol'), Cp0=(1.22722e-19,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9725065147838974 [kcal/mol] +Sf298: 3.576728070410642 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00669604 1.4997883 12.22350072 +Cu 2.59892504 1.50047949 12.22086361 +Cu 5.14769735 1.49795979 12.22218978 +Cu 1.29590504 3.71090343 12.20563663 +Cu 3.87115605 3.70907735 12.22221244 +Cu 6.42459362 3.70923641 12.22377511 +Cu 2.58864405 5.94485074 12.20529029 +Cu 5.14956638 5.91973437 12.22353775 +Cu 7.71575718 5.94230459 12.2056256 +Cu 0.0578534 0.03340833 14.30405865 +Cu 2.61264231 0.02180691 14.30106507 +Cu 5.19063743 0.00101379 14.30879379 +Cu 1.32520487 2.25178368 14.30103956 +Cu 3.81648206 2.20351095 14.42352103 +Cu 6.5118561 2.20536229 14.41747226 +Cu 2.59619867 4.49474356 14.3087887 +Cu 5.16584191 4.5367641 14.41748641 +Cu 7.76607619 4.48374373 14.30625299 +N 5.16729622 2.98332062 15.53936331 +H 5.16672251 2.98298907 16.55701148 +""", +) + + +entry( + index = 101, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.5106,0.0215149,-3.93916e-05,3.53879e-08,-1.22677e-11,-26061.6,-0.0961124], Tmin=(298.15,'K'), Tmax=(707.516,'K')), NASAPolynomial(coeffs=[4.53604,0.00441028,-3.12791e-06,1.21769e-09,-1.9359e-13,-26489.7,-13.6453], Tmin=(707.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.807,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.56016559634021 [kcal/mol] +Sf298: 26.748379100929032 [cal/(mol-K)] +39 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01031118 1.50143972 12.2147928 +Cu 2.57983119 1.5014035 12.21478652 +Cu 5.13881584 1.50727199 12.22788273 +Cu 1.28475089 3.71652386 12.20023211 +Cu 3.86205082 3.71772022 12.2272798 +Cu 6.41563496 3.71769633 12.22731 +Cu 2.57269338 5.94668379 12.19956264 +Cu 5.13884078 5.93454732 12.22062182 +Cu 7.70508621 5.94668534 12.19958235 +Cu 0.00298936 0.05646007 14.30483418 +Cu 2.56703092 0.0564392 14.30480134 +Cu 5.13914467 0.04278551 14.29196168 +Cu 1.28489583 2.28455898 14.3046116 +Cu 3.78143397 2.24571367 14.35321403 +Cu 6.49641203 2.24572957 14.35343191 +Cu 2.54971665 4.5201429 14.29552645 +Cu 5.13889559 4.56904708 14.36170321 +Cu 7.72823399 4.5200235 14.29554892 +O 5.13856409 3.26593797 17.1886425 +O 5.13882712 3.02373876 15.66085717 +H 5.13877373 2.3411183 17.49177211 + + The two lowest frequencies, 43.5 and 75.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 102, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.576524,0.0342804,-4.05759e-05,2.59795e-08,-6.90074e-12,-19759.9,0.674349], Tmin=(298.15,'K'), Tmax=(845.883,'K')), NASAPolynomial(coeffs=[2.57198,0.0193918,-1.41739e-05,5.17126e-09,-7.50863e-13,-20292.5,-13.9884], Tmin=(845.883,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.048,'kJ/mol'), Cp0=(4.73953e-05,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.199517233862046 [kcal/mol] +Sf298: 11.961608645528967 [cal/(mol-K)] +41 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03935134 1.50612643 12.20671038 +Cu 2.56991542 1.50251251 12.22626351 +Cu 5.11874534 1.49621204 12.19714572 +Cu 1.28354423 3.72097327 12.22858258 +Cu 3.83194526 3.72132347 12.24953326 +Cu 6.4023653 3.71947852 12.19713809 +Cu 2.55800485 5.92843697 12.22863049 +Cu 5.12251591 5.92373573 12.22618563 +Cu 7.68996729 5.94416455 12.20286818 +Cu -0.05347017 0.05142137 14.29496855 +Cu 2.5079863 0.03540911 14.30539156 +Cu 5.07107859 0.02857464 14.28914482 +Cu 1.21342526 2.24559072 14.29497562 +Cu 3.80823593 2.21552749 14.38156519 +Cu 6.35930542 2.26213287 14.3254724 +Cu 2.48526852 4.49885451 14.40002796 +Cu 5.12415848 4.4948618 14.38131103 +Cu 7.64955137 4.49446217 14.28915869 +O 2.78109841 4.32760881 16.38564465 +C 3.8487112 3.71115399 16.75228535 +C 4.834656 3.14288719 15.92218045 +H 3.98241599 3.63305196 17.84184258 +H 5.62902977 2.68455146 16.51857135 +""", +) + + +entry( + index = 103, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67568,0.0815996,-8.80271e-05,5.47027e-08,-1.42996e-11,-60363.4,46.0177], Tmin=(298.15,'K'), Tmax=(881.308,'K')), NASAPolynomial(coeffs=[3.29059,0.0454415,-2.64829e-05,8.14561e-09,-1.09226e-12,-61767.5,8.59196], Tmin=(881.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.873,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.8655787933709 [kcal/mol] +Sf298: 79.96992220005228 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 104, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0432783,0.0326353,-4.63416e-05,3.66795e-08,-1.19048e-11,19100.9,-2.59623], Tmin=(298.15,'K'), Tmax=(725.236,'K')), NASAPolynomial(coeffs=[3.19167,0.0152707,-1.04268e-05,3.66545e-09,-5.24496e-13,18644.2,-16.774], Tmin=(725.236,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(159.571,'kJ/mol'), Cp0=(8.56643e-07,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.18282617515097 [kcal/mol] +Sf298: 11.164280469604716 [cal/(mol-K)] +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01535885 1.48381365 12.22668619 +Cu 2.58475299 1.48383452 12.22674202 +Cu 5.13873755 1.47952002 12.22290638 +Cu 1.28468228 3.69111702 12.20718152 +Cu 3.85899724 3.69822871 12.2141125 +Cu 6.41851769 3.69823003 12.21407817 +Cu 2.57171342 5.92612814 12.20926109 +Cu 5.13875001 5.90242966 12.22149562 +Cu 7.70578841 5.9261317 12.20926742 +Cu -0.00188231 -0.05678936 14.30487827 +Cu 2.57126662 -0.05676201 14.30486986 +Cu 5.13874526 -0.07467166 14.30832513 +Cu 1.28469972 2.15952673 14.31904311 +Cu 3.82300027 2.16925856 14.40959913 +Cu 6.45450452 2.16923181 14.40960072 +Cu 2.55303583 4.39565436 14.31351138 +Cu 5.13878442 4.42604822 14.38652897 +Cu 7.72450343 4.39565745 14.31349793 +C 5.13876233 3.00402665 18.33035593 +C 5.13875672 2.98435965 17.00435789 +C 5.13875139 2.94239616 15.71478994 +H 5.13850519 3.93640709 18.88400683 +H 5.13904374 2.08149533 18.90102316 +""", +) + + +entry( + index = 105, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.151743,0.0331291,-2.39545e-05,9.58059e-09,-1.68942e-12,3002.45,7.78519], Tmin=(298.15,'K'), Tmax=(1021.52,'K')), NASAPolynomial(coeffs=[0.905522,0.028989,-1.7875e-05,5.61293e-09,-7.18373e-13,2786.45,2.66201], Tmin=(1021.52,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(24.7194,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.41585211496166 [kcal/mol] +Sf298: 31.419137861786673 [cal/(mol-K)] +44 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03971467 1.50625741 12.21242988 +Cu 2.52811416 1.50671355 12.20196968 +Cu 5.13088682 1.51015547 12.24382098 +Cu 1.24071235 3.7324811 12.2137259 +Cu 3.82805624 3.72164479 12.19869561 +Cu 6.4040705 3.72219705 12.23420284 +Cu 2.52664559 5.95823387 12.20335828 +Cu 5.11567482 5.94905086 12.2018586 +Cu 7.67763046 5.92777694 12.24851298 +Cu -0.06632578 0.02326367 14.29395704 +Cu 2.50722155 0.03446718 14.30951851 +Cu 5.07317376 0.02788605 14.32452824 +Cu 1.2375862 2.24845429 14.29138065 +Cu 3.788189 2.25755067 14.2962856 +Cu 6.36840789 2.26539095 14.43847545 +Cu 2.50707055 4.49395661 14.2882198 +Cu 5.05251912 4.49962976 14.27358607 +Cu 7.62493813 4.46822844 14.52663264 +C 5.35857734 3.75260929 17.47016092 +C 6.72883848 3.19288904 17.26038491 +C 7.44737721 3.0508294 16.11294249 +H 4.91763519 4.14394326 16.54748487 +H 4.68080874 2.98908191 17.87084388 +H 5.38875436 4.5664761 18.20382848 +H 7.20317819 2.8607384 18.18846801 +H 8.42755807 2.60927403 16.35837898 + + The two lowest frequencies, 0.0 and 38.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 106, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.17561,0.0143564,-1.00174e-05,2.67256e-09,2.60715e-14,-56251.8,-0.644218], Tmin=(298.15,'K'), Tmax=(917.2,'K')), NASAPolynomial(coeffs=[2.86005,0.0124506,-8.66537e-06,2.97254e-09,-4.05323e-13,-56422.8,-4.13453], Tmin=(917.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-466.951,'kJ/mol'), Cp0=(8.32201,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.3939822160377 [kcal/mol] +Sf298: 31.01527067172334 [cal/(mol-K)] +40 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.03563721 1.51607122 12.22695921 +Cu 2.62911908 1.51875887 12.21616709 +Cu 5.1874981 1.51909699 12.22455357 +Cu 1.33039821 3.73239096 12.20143819 +Cu 3.9111656 3.73617203 12.22452977 +Cu 6.46420389 3.73329276 12.22626661 +Cu 2.62021547 5.96485992 12.20189057 +Cu 5.18649252 5.95359112 12.2201028 +Cu 7.7535068 5.9634563 12.19951374 +Cu 0.06751824 0.03595302 14.31107465 +Cu 2.64253169 0.04364217 14.30791387 +Cu 5.20533089 0.0198328 14.2938696 +Cu 1.357151 2.26648078 14.30824266 +Cu 3.88036937 2.24665719 14.34732256 +Cu 6.53642022 2.23800087 14.35182522 +Cu 2.62609661 4.49768105 14.29481967 +Cu 5.21579896 4.55204067 14.35543586 +Cu 7.80173262 4.50391702 14.29065767 +O 5.32040155 2.99238838 15.87357478 +O 6.72936856 2.23909046 17.47337784 +C 5.71847823 2.82863045 17.14100159 +H 5.02532862 3.28716765 17.86634667 + + The two lowest frequencies, 0.0 and 20.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 107, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.144899,0.0227755,-1.60315e-05,6.56258e-09,-1.25549e-12,-4947.25,-1.07154], Tmin=(298.15,'K'), Tmax=(863.177,'K')), NASAPolynomial(coeffs=[0.54892,0.0209033,-1.27781e-05,4.04996e-09,-5.27783e-13,-5017,-2.96128], Tmin=(863.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.6351,'kJ/mol'), Cp0=(0.000572518,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.992259402531589 [kcal/mol] +Sf298: 11.6939989948842 [cal/(mol-K)] +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01100488 1.50096804 12.25577144 +Cu 2.56898683 1.48220221 12.18475124 +Cu 5.16803914 1.50052977 12.21050833 +Cu 1.30198365 3.71118222 12.19004202 +Cu 3.88313929 3.72243973 12.21207873 +Cu 6.43377796 3.7123642 12.25034895 +Cu 2.5940163 5.94710688 12.20445082 +Cu 5.1493865 5.91068069 12.25586847 +Cu 7.71919534 5.94692189 12.1900974 +Cu 0.05478596 0.02862762 14.33631605 +Cu 2.62813097 0.02918778 14.30419481 +Cu 5.20327327 0.03607792 14.29728037 +Cu 1.34279086 2.25831156 14.30382296 +Cu 3.85821356 2.22051552 14.23735605 +Cu 6.49036238 2.24819966 14.48404544 +Cu 2.63413315 4.48362726 14.29764506 +Cu 5.19373191 4.49018337 14.48041036 +Cu 7.83288675 4.52137327 14.24399974 +N 5.90828243 3.40863451 16.03833435 +C 5.04426472 2.91271683 17.13135668 +H 4.67364468 3.73456953 17.75431581 +H 4.17463455 2.39600396 16.71540854 +H 5.5768444 2.19988355 17.77179861 +H 6.70540631 3.87061982 16.47237917 +""", +) + + +entry( + index = 108, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.1027,0.0102087,-9.69096e-06,5.53102e-09,-1.45775e-12,-15680.9,-1.43566], Tmin=(298.15,'K'), Tmax=(750.779,'K')), NASAPolynomial(coeffs=[2.47681,0.00821549,-5.70871e-06,1.99488e-09,-2.80247e-13,-15737.1,-3.13324], Tmin=(750.779,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-129.469,'kJ/mol'), Cp0=(8.31512,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.164748193194956 [kcal/mol] +Sf298: 26.234000952720795 [cal/(mol-K)] +39 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02941531 1.48999048 12.22601133 +Cu 2.55776463 1.4767369 12.19071277 +Cu 5.13192513 1.48108437 12.20687352 +Cu 1.2647635 3.70871911 12.22650791 +Cu 3.84863084 3.70385631 12.20688706 +Cu 6.42204182 3.70777302 12.23358903 +Cu 2.56323718 5.9301868 12.20396064 +Cu 5.12971767 5.90498112 12.2260365 +Cu 7.69826451 5.91644782 12.22648607 +Cu -0.05281184 -0.03047364 14.31612803 +Cu 2.51089956 -0.01489853 14.29549799 +Cu 5.09990191 -0.00653074 14.30949375 +Cu 1.24252603 2.1820054 14.29547863 +Cu 3.78220237 2.1836762 14.29243581 +Cu 6.3474917 2.20904123 14.39276686 +Cu 2.54436948 4.4199081 14.30950851 +Cu 5.08689166 4.39255888 14.39276156 +Cu 7.73936735 4.46830263 14.37679314 +O 6.99923096 4.04104381 16.46119281 +C 5.95927166 3.44045694 16.10265356 +H 5.30760322 3.06430657 16.91704611 + + The two lowest frequencies, 0.0 and 56.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 109, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 110, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.82623,0.0110587,2.45942e-06,-8.8712e-09,3.84115e-12,-31311.4,-0.0988717], Tmin=(298.15,'K'), Tmax=(715.985,'K')), NASAPolynomial(coeffs=[0.703219,0.0173335,-1.06878e-05,3.37183e-09,-4.3425e-13,-31150.6,4.9437], Tmin=(715.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-259.709,'kJ/mol'), Cp0=(8.3161,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.15301505067976 [kcal/mol] +Sf298: 27.104266668285938 [cal/(mol-K)] +41 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01213654 1.49064927 12.21569961 +Cu 2.5832537 1.49103189 12.21520913 +Cu 5.13946096 1.49145936 12.22467456 +Cu 1.28504116 3.70418701 12.19236697 +Cu 3.86136943 3.7045921 12.22456497 +Cu 6.41685422 3.70423253 12.22471469 +Cu 2.57351651 5.93583417 12.19237694 +Cu 5.13928929 5.91849665 12.21532206 +Cu 7.70492171 5.93570399 12.19234633 +Cu 0.00146415 -0.00295205 14.29661373 +Cu 2.57820012 -0.00337181 14.29622815 +Cu 5.14233221 -0.03367196 14.28510896 +Cu 1.28944787 2.22810372 14.29651373 +Cu 3.79110571 2.18717794 14.36179353 +Cu 6.4914428 2.18662294 14.36310886 +Cu 2.54248008 4.46703538 14.28485632 +Cu 5.14070977 4.52524991 14.36194964 +Cu 7.73930747 4.46548199 14.28521725 +O 5.13937089 2.96691758 15.68912947 +C 5.12880558 2.96947905 17.1249978 +H 6.01746393 3.48585549 17.50116001 +H 4.23405859 3.48462474 17.48815312 +H 5.12698487 1.94069342 17.49763438 + + The two lowest frequencies, 0.0 and 64.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 111, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.11306,0.0241474,-1.85807e-05,7.76221e-09,-1.38923e-12,-25204.9,2.59827], Tmin=(298.15,'K'), Tmax=(1082.23,'K')), NASAPolynomial(coeffs=[2.30918,0.0197263,-1.24528e-05,3.98721e-09,-5.17163e-13,-25463.8,-3.26679], Tmin=(1082.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.141,'kJ/mol'), Cp0=(8.31453,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.594150817230286 [kcal/mol] +Sf298: 30.555519540277047 [cal/(mol-K)] +42 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02217631 1.49588674 12.2506024 +Cu 2.60155269 1.50241808 12.20651983 +Cu 5.18848726 1.51294921 12.21921324 +Cu 1.30866265 3.72393343 12.19980406 +Cu 3.89295641 3.72782629 12.20551612 +Cu 6.45385528 3.71496254 12.22195693 +Cu 2.61324092 5.96318826 12.22470004 +Cu 5.16457235 5.95917442 12.22958456 +Cu 7.74263071 5.95192933 12.19765359 +Cu 0.07381038 -0.01050665 14.38892417 +Cu 2.63873302 0.0359041 14.30568257 +Cu 5.17599089 0.03553611 14.2907227 +Cu 1.3587662 2.2741662 14.29996624 +Cu 3.90506272 2.26398431 14.30732025 +Cu 6.46625387 2.28311253 14.42524949 +Cu 2.6238268 4.47323144 14.30192488 +Cu 5.19805176 4.48432071 14.30713365 +Cu 7.77397301 4.49175219 14.30451526 +O 7.32252151 0.61076668 16.49334844 +C 6.3640286 2.52459742 17.52184732 +C 6.7597586 1.70593024 16.31677519 +H 6.48294233 1.95034277 18.44496191 +H 7.00893582 3.41039694 17.54912725 +H 5.33903307 2.88510014 17.40753783 + + The two lowest frequencies, 66.7 and 74.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 112, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 113, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.909232,0.0258964,-3.84324e-05,3.07717e-08,-9.9726e-12,-18504.4,3.86505], Tmin=(298.15,'K'), Tmax=(731.542,'K')), NASAPolynomial(coeffs=[3.6505,0.0109077,-7.69895e-06,2.76419e-09,-4.01335e-13,-18905.5,-8.50308], Tmin=(731.542,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.338,'kJ/mol'), Cp0=(8.37459,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.51114111106588 [kcal/mol] +Sf298: 30.419113338210625 [cal/(mol-K)] +40 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01867177 1.49450529 12.2077161 +Cu 2.57074026 1.48310668 12.18631064 +Cu 5.1556858 1.50439007 12.2502277 +Cu 1.26614393 3.71983455 12.20741771 +Cu 3.84765665 3.71145573 12.19803245 +Cu 6.42366721 3.70915403 12.23861175 +Cu 2.55014423 5.94519875 12.20399025 +Cu 5.13341603 5.93856004 12.19816502 +Cu 7.69860477 5.9092437 12.25075122 +Cu -0.06016442 0.03146295 14.29660623 +Cu 2.51045054 0.03648521 14.30174239 +Cu 5.08238922 0.0315902 14.32090841 +Cu 1.26530687 2.23778576 14.23982064 +Cu 3.7929014 2.25849598 14.30136639 +Cu 6.36511332 2.25705357 14.4675164 +Cu 2.51229597 4.48767185 14.29675171 +Cu 5.04801836 4.50315671 14.26941727 +Cu 7.65045298 4.48177938 14.47240666 +O 8.66738816 2.39904654 17.54697668 +C 6.88479723 3.42762478 16.13222744 +C 7.8091762 2.89382943 16.91515018 +H 6.06956674 3.90873267 16.6692534 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 114, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.843518,0.0190877,-2.6152e-05,1.88686e-08,-5.55498e-12,-16693.3,2.66484], Tmin=(298.15,'K'), Tmax=(785.07,'K')), NASAPolynomial(coeffs=[2.80314,0.00910327,-7.07522e-06,2.66897e-09,-3.96315e-13,-17001,-6.31501], Tmin=(785.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-138.49,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.379006283714705 [kcal/mol] +Sf298: 24.150245277709615 [cal/(mol-K)] +39 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.04095937 1.52117327 12.22216363 +Cu 2.64247053 1.52571983 12.22656563 +Cu 5.19374459 1.52191502 12.21599134 +Cu 1.3392384 3.73492859 12.21446712 +Cu 3.91465645 3.73710764 12.21599407 +Cu 6.47433689 3.73800745 12.21254822 +Cu 2.62907866 5.9683735 12.21194324 +Cu 5.19185247 5.95039356 12.22204074 +Cu 7.7580635 5.96790909 12.21453153 +Cu 0.07314646 0.04247996 14.3084842 +Cu 2.63842057 0.04723585 14.30923899 +Cu 5.2087684 0.02846587 14.31256688 +Cu 1.35994159 2.26144892 14.30916377 +Cu 3.90040965 2.2521326 14.40818301 +Cu 6.54058461 2.24835291 14.37887223 +Cu 2.6288777 4.49685129 14.31256483 +Cu 5.2169553 4.54032566 14.3786944 +Cu 7.79555407 4.50089377 14.31652314 +O 5.27002012 3.04256442 18.1388435 +C 5.25794982 3.03576127 16.9602612 +C 5.24180833 3.02654654 15.64698244 + + The two lowest frequencies, 73.9 and 86.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 115, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 116, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.201871,0.0373387,-2.58989e-05,8.93663e-09,-1.13349e-12,-28681.1,6.30681], Tmin=(298.15,'K'), Tmax=(995.032,'K')), NASAPolynomial(coeffs=[1.80774,0.0321826,-2.00851e-05,6.35394e-09,-8.14359e-13,-29065,-1.75584], Tmin=(995.032,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-238.568,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.00118313756462 [kcal/mol] +Sf298: 34.796883568880425 [cal/(mol-K)] +45 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00838809 1.45976213 12.22756653 +Cu 2.57100864 1.44971316 12.21005369 +Cu 5.14773587 1.44761809 12.24650318 +Cu 1.28294956 3.67422407 12.2060142 +Cu 3.85694254 3.67263052 12.20361435 +Cu 6.42509539 3.66118505 12.21326075 +Cu 2.56455079 5.91519335 12.23041173 +Cu 5.14052906 5.89388023 12.20155374 +Cu 7.71628761 5.9101415 12.22839586 +Cu 0.0215683 -0.0695733 14.3016613 +Cu 2.56466947 -0.06991824 14.31182835 +Cu 5.13102072 -0.08445204 14.39604831 +Cu 1.29326903 2.15827482 14.31478864 +Cu 3.83180022 2.17280408 14.30883463 +Cu 6.43664329 2.18762329 14.41182774 +Cu 2.57180359 4.37977124 14.31171224 +Cu 5.13200263 4.38720037 14.30369529 +Cu 7.71812895 4.38983842 14.2999645 +O 5.6039546 0.7523816 16.65770934 +C 6.55172247 2.82207555 17.44066017 +C 6.64851957 2.25942142 18.85901882 +C 6.13263505 1.82501534 16.36318418 +H 5.80783997 3.63053798 17.3748323 +H 7.49491999 3.2750842 17.11776222 +H 7.41202544 1.48037602 18.91419396 +H 6.92192926 3.05373238 19.55603208 +H 5.70186172 1.82491596 19.18156876 + + The two lowest frequencies, 0.0 and 24.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 117, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 118, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 119, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2501,0.046629,-6.53823e-05,4.70683e-08,-1.33967e-11,-78275.4,33.8799], Tmin=(298.15,'K'), Tmax=(842.703,'K')), NASAPolynomial(coeffs=[4.20279,0.0160007,-1.08665e-05,3.94221e-09,-6.03248e-13,-79363,3.85253], Tmin=(842.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.541,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137891,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.74170761194793 [kcal/mol] +Sf298: 64.4689320886646 [cal/(mol-K)] +O 13.15048171 10.00107095 10.00107095 +O 10.97979192 10.04270596 10.04270596 +O 11.95220219 11.69027491 11.69027491 +C 12.02063498 10.68299719 10.68299719 +H 13.8768816 10.47825099 10.47825099 +H 10.18552546 10.54834558 10.54834558 +""", +) + + +entry( + index = 120, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.18909,0.0317063,-3.74385e-05,3.54396e-08,-1.58985e-11,-12177.7,-1.05173], Tmin=(298.15,'K'), Tmax=(557.053,'K')), NASAPolynomial(coeffs=[1.15483,0.0238463,-1.37819e-05,4.146e-09,-5.15913e-13,-12270.9,-5.01696], Tmin=(557.053,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-100.668,'kJ/mol'), Cp0=(0.0336717,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.822238016201545 [kcal/mol] +Sf298: 16.08236014986443 [cal/(mol-K)] +43 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.02298626 1.47649914 12.23472619 +Cu 2.56191476 1.46207607 12.19807756 +Cu 5.14458239 1.47933942 12.26321265 +Cu 1.2760155 3.69243523 12.2069547 +Cu 3.84407171 3.69291234 12.20890986 +Cu 6.41329327 3.67515614 12.23810809 +Cu 2.5579363 5.92441126 12.20989714 +Cu 5.13225025 5.91838342 12.1975084 +Cu 7.69786219 5.91889619 12.20048226 +Cu -0.03834638 -0.05632662 14.29517576 +Cu 2.5202099 -0.04327518 14.3155092 +Cu 5.08331188 -0.05148276 14.31147419 +Cu 1.25373672 2.1799127 14.29377134 +Cu 3.78643802 2.18782573 14.30516198 +Cu 6.37018587 2.18424349 14.52792488 +Cu 2.51525928 4.4115366 14.31968549 +Cu 5.07945256 4.42108802 14.30014747 +Cu 7.66547753 4.4202866 14.29847572 +N 6.53919555 2.13840705 16.72220117 +C 5.37641322 2.52359699 17.56136844 +H 5.59265908 2.44814379 18.63106078 +H 5.09410296 3.54853651 17.32053739 +H 4.5356718 1.87272222 17.31749987 +H 6.83881072 1.19257945 16.95073468 +H 7.33230234 2.74329897 16.92647098 +""", +) + + +entry( + index = 121, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3666,0.0860634,-8.32714e-05,4.71103e-08,-1.14463e-11,-22535.5,49.7294], Tmin=(298.15,'K'), Tmax=(924.739,'K')), NASAPolynomial(coeffs=[2.12655,0.0536516,-3.06971e-05,9.20834e-09,-1.19971e-12,-23921.4,14.1656], Tmin=(924.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.652759846695666 [kcal/mol] +Sf298: 82.46486634385604 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 122, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.44852,0.0295937,-3.33353e-05,2.31614e-08,-6.81309e-12,5110.96,28.4618], Tmin=(298.15,'K'), Tmax=(804.462,'K')), NASAPolynomial(coeffs=[1.30588,0.0158985,-7.80022e-06,2.00097e-09,-2.37359e-13,4667.78,15.7726], Tmin=(804.462,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.409992985741173 [kcal/mol] +Sf298: 55.12332161605547 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 123, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8973,0.0424707,-5.62722e-05,3.87846e-08,-1.0766e-11,28844.2,5.57896], Tmin=(298.15,'K'), Tmax=(840.801,'K')), NASAPolynomial(coeffs=[3.10375,0.0186792,-1.38285e-05,5.13175e-09,-7.59923e-13,28003.2,-17.6811], Tmin=(840.801,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(239.286,'kJ/mol'), Cp0=(1.19152e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.09868597251097 [kcal/mol] +Sf298: 10.429694662093164 [cal/(mol-K)] +41 +Cu -0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.01344616 1.48404855 12.22755406 +Cu 2.56449131 1.48785469 12.23946456 +Cu 5.15769192 1.48268396 12.21394173 +Cu 1.29928645 3.71080334 12.22362486 +Cu 3.86970938 3.7077041 12.21008421 +Cu 6.4488566 3.71825392 12.1958332 +Cu 2.57587841 5.92937298 12.20200153 +Cu 5.16505182 5.94822006 12.19526571 +Cu 7.76277875 5.93000537 12.27143981 +Cu 0.07829211 -0.04866481 14.30139439 +Cu 2.64075857 -0.02724462 14.32577834 +Cu 5.19201701 -0.03443735 14.51865203 +Cu 1.35355429 2.2336687 14.45115317 +Cu 3.87731432 2.18791651 14.30715426 +Cu 6.40292232 2.30373267 14.29393854 +Cu 2.64623433 4.4110007 14.30940082 +Cu 5.18480985 4.47641956 14.27178673 +Cu 7.7659035 4.4246548 14.41782313 +C 6.97012796 1.8132355 16.432433 +C 7.86644455 2.8238105 15.9887265 +C 6.58111214 0.73769854 15.60285936 +H 6.47659389 1.93066349 17.4038747 +H 7.99450398 3.6361974 16.7125893 +""", +) + + +entry( + index = 124, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0668705,0.024616,-3.34169e-05,2.51928e-08,-7.78425e-12,-12151.2,-0.665646], Tmin=(298.15,'K'), Tmax=(757.572,'K')), NASAPolynomial(coeffs=[2.36024,0.0118006,-8.04202e-06,2.86254e-09,-4.1512e-13,-12519,-11.7012], Tmin=(757.572,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-100.548,'kJ/mol'), Cp0=(0.000484047,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.50892476258036 [kcal/mol] +Sf298: 9.960017575312067 [cal/(mol-K)] +40 +Cu 0.0 0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.03316851 1.4847614 12.24098386 +Cu 2.54057362 1.47288732 12.18352996 +Cu 5.13723824 1.48622243 12.22298524 +Cu 1.27035301 3.70203281 12.2040049 +Cu 3.85214933 3.70939382 12.22103009 +Cu 6.4065257 3.70035195 12.21416944 +Cu 2.56043789 5.93196747 12.21214748 +Cu 5.12009033 5.90746308 12.24348376 +Cu 7.69017032 5.93430843 12.20255761 +Cu -0.06140825 -0.0226591 14.33884448 +Cu 2.50558978 -0.02650586 14.32108957 +Cu 5.08412022 -0.01418126 14.31476685 +Cu 1.2198698 2.20131051 14.32086298 +Cu 3.74679775 2.16978414 14.25015227 +Cu 6.35623945 2.22784859 14.50562413 +Cu 2.51507047 4.42448761 14.31254376 +Cu 5.09145786 4.40991848 14.47132184 +Cu 7.68816421 4.46092329 14.26692584 +O 4.9980755 2.96170081 17.10400116 +C 5.82318926 3.41349995 16.1239922 +H 6.65534878 3.88597242 16.65662514 +H 4.2147505 2.5300832 16.71077717 +""", +) + + +entry( + index = 125, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41486,0.0402706,-3.07119e-05,1.32197e-08,-2.51531e-12,2599.45,12.9199], Tmin=(298.15,'K'), Tmax=(1022.11,'K')), NASAPolynomial(coeffs=[0.504795,0.0327588,-1.96891e-05,6.03082e-09,-7.57152e-13,2206.99,3.61651], Tmin=(1022.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.4914,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.392178248767864 [kcal/mol] +Sf298: 31.016186722055348 [cal/(mol-K)] +45 +Cu -0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.01112309 1.46017736 12.23173047 +Cu 2.58191674 1.45985338 12.23440594 +Cu 5.13821558 1.45596529 12.22582507 +Cu 1.2848307 3.66397106 12.20879392 +Cu 3.85641002 3.66832063 12.21281592 +Cu 6.42236716 3.6688243 12.20765479 +Cu 2.57163138 5.9044849 12.20684954 +Cu 5.13943445 5.8745624 12.21938615 +Cu 7.70553077 5.90337982 12.20753138 +Cu -0.00136451 -0.0698265 14.30496744 +Cu 2.57047134 -0.0686008 14.31151483 +Cu 5.13832558 -0.1053066 14.2959338 +Cu 1.28755027 2.14928524 14.33085727 +Cu 3.84714754 2.15554128 14.44017899 +Cu 6.43601161 2.17022096 14.41139637 +Cu 2.55820793 4.37751715 14.30973736 +Cu 5.15094011 4.3894171 14.33847379 +Cu 7.7193387 4.37748422 14.31867392 +C 5.29930643 2.03544562 17.15322456 +C 6.48730806 2.50255222 18.01396463 +C 5.14838446 2.83262739 15.85950535 +H 5.38946227 0.96420854 16.94950329 +H 4.37622068 2.16094953 17.7388545 +H 6.41278848 3.57080203 18.23673841 +H 7.43353442 2.33208414 17.49308017 +H 6.5088153 1.95717908 18.96130718 +H 5.04095203 3.88880794 16.21155943 + + The two lowest frequencies, 50.9 and 96.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 126, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54238,0.0991628,-0.000107464,6.76533e-08,-1.79642e-11,-51330.8,50.2281], Tmin=(298.15,'K'), Tmax=(869.218,'K')), NASAPolynomial(coeffs=[3.98171,0.0553348,-3.18309e-05,9.64501e-09,-1.28027e-12,-52986.5,5.61475], Tmin=(869.218,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.07,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0042223,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.17286719396591 [kcal/mol] +Sf298: 87.42298481090124 [cal/(mol-K)] +O 10.94220872 9.9472251 9.9472251 +O 13.53617829 10.33289522 10.33289522 +C 11.52520331 11.19548065 11.19548065 +C 13.8937614 11.99905437 11.99905437 +C 10.97899028 12.36069508 12.36069508 +C 15.39506219 11.85631061 11.85631061 +C 13.04984511 11.08552116 11.08552116 +H 11.32803724 11.39469434 11.39469434 +H 13.56574882 13.03296714 13.03296714 +H 13.63221856 11.78150311 11.78150311 +H 15.65864442 12.09367711 12.09367711 +H 15.94764748 12.52379352 12.52379352 +H 15.71804311 10.83208946 10.83208946 +H 9.8945628 12.43146978 12.43146978 +H 11.2015285 12.19091757 12.19091757 +H 11.41055284 13.31530442 13.31530442 +H 9.98416554 10.02713879 10.02713879 +""", +) + + +entry( + index = 127, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42914,0.0739708,-7.80683e-05,4.73489e-08,-1.20675e-11,-24453.7,44.0789], Tmin=(298.15,'K'), Tmax=(901.49,'K')), NASAPolynomial(coeffs=[2.86975,0.0415794,-2.41627e-05,7.47811e-09,-1.00866e-12,-25769.5,9.62411], Tmin=(901.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.296,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.88484913703538 [kcal/mol] +Sf298: 75.14905799995904 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 128, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69817,0.0564407,-8.34112e-05,6.80285e-08,-2.22613e-11,8843.13,32.2786], Tmin=(298.15,'K'), Tmax=(743.571,'K')), NASAPolynomial(coeffs=[4.9983,0.0204161,-1.07366e-05,2.86812e-09,-3.52631e-13,7847.3,1.95632], Tmin=(743.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.51,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189606,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.331160884048032 [kcal/mol] +Sf298: 72.08767218139468 [cal/(mol-K)] +O 15.68015298 10.31565851 10.31565851 +N 12.16272173 10.88819389 10.88819389 +C 10.87516963 10.61774239 10.61774239 +C 13.21016495 10.43809458 10.43809458 +C 14.54172105 10.52885481 10.52885481 +H 10.94434602 10.05260543 10.05260543 +H 10.25933907 10.07931714 10.07931714 +H 10.38341501 11.57916969 11.57916969 +""", +) + + +entry( + index = 129, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.478363,0.0231453,-2.01617e-05,1.00513e-08,-2.18015e-12,10513.7,8.69407], Tmin=(298.15,'K'), Tmax=(972.308,'K')), NASAPolynomial(coeffs=[1.10728,0.0166217,-1.0097e-05,3.15006e-09,-4.05592e-13,10205.3,1.08888], Tmin=(972.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(86.6991,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.335687680659568 [kcal/mol] +Sf298: 23.956221107444872 [cal/(mol-K)] +41 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.00439426 1.46817581 12.20767099 +Cu 2.57762866 1.46936252 12.21021638 +Cu 5.15141774 1.46988395 12.20514311 +Cu 1.29229348 3.69920954 12.20851322 +Cu 3.86434181 3.69876953 12.21130832 +Cu 6.43226101 3.68389398 12.21528181 +Cu 2.57745723 5.93020475 12.2095638 +Cu 5.13705569 5.92845836 12.22456867 +Cu 7.72619174 5.92917851 12.21800959 +Cu 0.06090406 -0.04522447 14.42097793 +Cu 2.60892779 -0.04712639 14.31839472 +Cu 5.15203155 -0.0572992 14.39939709 +Cu 1.34386346 2.19062677 14.319581 +Cu 3.89767252 2.18603195 14.32192289 +Cu 6.47512126 2.22339792 14.38679449 +Cu 2.62073443 4.40246418 14.32035022 +Cu 5.19009711 4.41635739 14.31502018 +Cu 7.75632545 4.41226585 14.31233983 +C 6.42241488 0.75048751 17.11654574 +C 6.43932726 0.72779271 15.62092885 +H 5.72052694 1.50282068 17.4950802 +H 6.12133206 -0.21984116 17.52817534 +H 7.41266375 0.98901435 17.52123978 + + The two lowest frequencies, 0.0 and 93.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 130, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 131, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.180488,0.0301996,-3.08328e-05,1.79979e-08,-4.5128e-12,-55621.6,6.50042], Tmin=(298.15,'K'), Tmax=(862.877,'K')), NASAPolynomial(coeffs=[2.32235,0.0202707,-1.35728e-05,4.66269e-09,-6.49237e-13,-55991.3,-3.51692], Tmin=(862.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-462.488,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.23431606809956 [kcal/mol] +Sf298: 30.422127893311732 [cal/(mol-K)] +42 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00935425 1.49361074 12.21935738 +Cu 2.58360499 1.49074555 12.22137137 +Cu 5.13842755 1.49268295 12.23103104 +Cu 1.28776325 3.70621904 12.19651308 +Cu 3.85951758 3.69961413 12.22311763 +Cu 6.42047824 3.70310368 12.22209818 +Cu 2.57982478 5.9388419 12.19365876 +Cu 5.14313593 5.91953946 12.21422437 +Cu 7.70875498 5.93558474 12.19750107 +Cu 0.04953002 0.02662002 14.30300305 +Cu 2.61633892 0.00821891 14.30252303 +Cu 5.18593776 -0.01095857 14.29284056 +Cu 1.32159453 2.25426924 14.3086238 +Cu 3.81185366 2.19986496 14.38683262 +Cu 6.51417416 2.2015487 14.36722272 +Cu 2.57889014 4.49311685 14.2885818 +Cu 5.15583208 4.52848718 14.33212005 +Cu 7.76237173 4.47690279 14.28945606 +O 6.25321578 4.15891573 17.47531759 +O 5.18483595 3.01495434 15.71508478 +C 5.24259533 3.23505862 17.12427978 +H 5.39947998 2.26905631 17.61813621 +H 4.30006782 3.6844953 17.44910401 +H 7.10701108 3.70535082 17.46383924 + + The two lowest frequencies, 0.0 and 46.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 132, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.41455,0.0461371,-4.95375e-05,3.25528e-08,-9.14208e-12,-27703.9,34.5385], Tmin=(298.15,'K'), Tmax=(830.146,'K')), NASAPolynomial(coeffs=[1.7105,0.0262628,-1.36298e-05,3.71919e-09,-4.59614e-13,-28388.9,15.405], Tmin=(830.146,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215438,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.161753550431406 [kcal/mol] +Sf298: 64.78488163704232 [cal/(mol-K)] +O 10.12343853 11.87737028 11.87737028 +C 11.07930217 10.82484075 10.82484075 +C 12.5118018 11.33542329 11.33542329 +H 10.81866603 10.26514221 10.26514221 +H 10.95701586 10.15153158 10.15153158 +H 12.77700636 11.88058435 11.88058435 +H 12.64098314 12.00597253 12.00597253 +H 13.20852273 10.50154451 10.50154451 +H 10.15681819 12.48446143 12.48446143 +""", +) + + +entry( + index = 133, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.81781,0.0431107,-3.07112e-05,1.21388e-08,-2.09951e-12,-5602.29,15.5665], Tmin=(298.15,'K'), Tmax=(1116.16,'K')), NASAPolynomial(coeffs=[0.324526,0.0354326,-2.0392e-05,5.97478e-09,-7.18781e-13,-6080.5,4.99573], Tmin=(1116.16,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.0056,'kJ/mol'), Cp0=(8.33151,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.89823922600161 [kcal/mol] +Sf298: 33.37829511397278 [cal/(mol-K)] +46 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00190457 1.42716172 12.20678523 +Cu 2.57057184 1.4236999 12.2074595 +Cu 5.13825357 1.4353699 12.20947664 +Cu 1.28290769 3.6481924 12.21120601 +Cu 3.86440043 3.65905166 12.23079189 +Cu 6.41426429 3.65933819 12.2255509 +Cu 2.57255525 5.86989783 12.2064521 +Cu 5.13819558 5.86003859 12.22605999 +Cu 7.70495747 5.87034489 12.20878904 +Cu -0.00670528 -0.06922258 14.29610752 +Cu 2.57329488 -0.06900446 14.30548027 +Cu 5.13700578 -0.07337575 14.30864218 +Cu 1.28453865 2.15020819 14.30980436 +Cu 3.85030084 2.14794064 14.31020944 +Cu 6.42560904 2.1447021 14.30669688 +Cu 2.55978991 4.37846827 14.30958122 +Cu 5.1411315 4.37006967 14.59623361 +Cu 7.71096239 4.37844663 14.3133591 +C 4.67956182 5.33761621 17.41723796 +C 4.83522606 5.15742894 18.93708861 +C 5.29365166 4.17039984 16.63772427 +H 3.61528996 5.43845436 17.17524663 +H 5.14912594 6.28368971 17.12293973 +H 4.35421806 4.2354097 19.27373958 +H 4.38109644 5.9950893 19.47450349 +H 5.89144447 5.10781453 19.21671921 +H 6.35616187 4.05972604 16.87622186 +H 4.80194786 3.22747897 16.89651123 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 134, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48295,0.0779597,-9.05998e-05,5.78515e-08,-1.51551e-11,-76585.8,45.1175], Tmin=(298.15,'K'), Tmax=(889.056,'K')), NASAPolynomial(coeffs=[4.28159,0.0385264,-2.40682e-05,7.96183e-09,-1.12618e-12,-78144.2,3.86441], Tmin=(889.056,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-638.668,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.34338787229186 [kcal/mol] +Sf298: 78.0323794742874 [cal/(mol-K)] +O 11.40450652 10.38743108 10.38743108 +O 13.67394894 10.74060884 10.74060884 +O 14.21268166 12.91119256 12.91119256 +C 11.8759705 12.26899085 12.26899085 +C 11.03292738 11.02879286 11.02879286 +C 13.36361495 12.04944472 12.04944472 +H 11.51194067 12.73251258 12.73251258 +H 11.76989473 13.01738236 13.01738236 +H 11.07129625 10.32361549 10.32361549 +H 9.99535051 11.33870222 11.33870222 +H 12.22455067 9.90234366 9.90234366 +H 14.6372723 10.71079771 10.71079771 +""", +) + + +entry( + index = 135, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62694,0.0749721,-8.97082e-05,6.15683e-08,-1.75729e-11,-44866.7,42.6631], Tmin=(298.15,'K'), Tmax=(823.261,'K')), NASAPolynomial(coeffs=[4.04423,0.0376999,-2.17972e-05,6.5746e-09,-8.72884e-13,-46129.8,7.14605], Tmin=(823.261,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-374.251,'kJ/mol'), Cp0=(0.000344738,'J/(mol*K)'), CpInf=(0.00293012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.03971105225574 [kcal/mol] +Sf298: 81.21109584815298 [cal/(mol-K)] +O 13.410549 12.92572122 12.92572122 +O 11.31893402 9.74206095 9.74206095 +C 11.90062562 11.85095417 11.85095417 +C 14.25668469 10.88880423 10.88880423 +C 13.22522556 11.97308581 11.97308581 +C 11.01024127 10.67654026 10.67654026 +H 12.08774574 11.76506183 11.76506183 +H 11.32181048 12.76896069 12.76896069 +H 13.89316733 9.97183822 9.97183822 +H 15.20041503 11.18781691 11.18781691 +H 14.39693094 10.66941831 10.66941831 +H 9.99164126 10.74050448 10.74050448 +""", +) + + +entry( + index = 136, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.33811,0.0149559,-1.82518e-05,1.07099e-08,-2.46604e-12,-845.367,9.80825], Tmin=(298.15,'K'), Tmax=(1010.91,'K')), NASAPolynomial(coeffs=[-0.0398858,0.00586192,-4.75772e-06,1.8107e-09,-2.65185e-13,-1310.01,-1.30421], Tmin=(1010.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.52301,'kJ/mol'), Cp0=(2.51894e-47,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.0251617501314283 [kcal/mol] +Sf298: 0.4448851625862287 [cal/(mol-K)] +37 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.00666233 1.4892283 12.23211039 +Cu 2.56939837 1.48342369 12.2064698 +Cu 5.14551339 1.48924072 12.2319781 +Cu 1.27630051 3.71139611 12.23197346 +Cu 3.8623717 3.71146445 12.23200882 +Cu 6.42341933 3.7085885 12.19993904 +Cu 2.5694129 5.93373436 12.21847738 +Cu 5.14047318 5.92509767 12.23207231 +Cu 7.70649218 5.9250377 12.23200202 +Cu -0.00445261 -0.0027426 14.33864311 +Cu 2.56964989 0.02243178 14.33123058 +Cu 5.14356782 -0.00246857 14.33851944 +Cu 1.30405556 2.21353971 14.3312653 +Cu 3.83459979 2.21374481 14.33120813 +Cu 6.4233854 2.23009397 14.37840091 +Cu 2.56881699 4.45531694 14.33850511 +Cu 5.14249676 4.44796506 14.37838877 +Cu 7.70363465 4.4479588 14.37825393 +H 6.42319115 3.70872253 15.31961598 +""", +) + + +entry( + index = 137, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.00040459,0.0422853,-4.53097e-05,2.93171e-08,-8.30608e-12,-23913.1,-0.785883], Tmin=(298.15,'K'), Tmax=(774.803,'K')), NASAPolynomial(coeffs=[2.68196,0.0284418,-1.85097e-05,6.25792e-09,-8.65909e-13,-24328.6,-13.0387], Tmin=(774.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-198.001,'kJ/mol'), Cp0=(0.0520058,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.476049215525514 [kcal/mol] +Sf298: 19.96712988385907 [cal/(mol-K)] +44 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.05036222 1.52133944 12.26280003 +Cu 2.50881025 1.5172741 12.22605245 +Cu 5.11367171 1.51493318 12.23455357 +Cu 1.24076419 3.72018549 12.22970945 +Cu 3.81956318 3.72670562 12.20448425 +Cu 6.38197105 3.72271765 12.21684906 +Cu 2.5226952 5.96245572 12.20098016 +Cu 5.0923087 5.96241479 12.20540016 +Cu 7.66283516 5.96038932 12.19476279 +Cu -0.06783421 -0.00476768 14.29900237 +Cu 2.51322378 0.02732582 14.29737231 +Cu 5.07209365 0.02235678 14.3016765 +Cu 1.2429854 2.25469962 14.40807253 +Cu 3.79047678 2.26210149 14.30387682 +Cu 6.34883932 2.27080577 14.47982552 +Cu 2.50780381 4.48377498 14.30986447 +Cu 5.06661088 4.48930117 14.29922749 +Cu 7.64171599 4.5022806 14.28446001 +O 8.27668585 1.98806901 16.5426492 +C 5.98769493 1.79781442 17.44757354 +C 6.89142234 2.51525708 16.45362537 +H 4.98267547 2.22882063 17.41118864 +H 6.3707613 1.91078848 18.47281172 +H 5.90824842 0.72995327 17.23338812 +H 6.93248231 3.57880187 16.71461215 +H 8.74509186 2.41130959 17.2821687 +""", +) + + +entry( + index = 138, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.884974,0.0263824,-4.64548e-05,4.06987e-08,-1.3891e-11,-5057.47,-4.21195], Tmin=(298.15,'K'), Tmax=(712.767,'K')), NASAPolynomial(coeffs=[4.39013,0.00671137,-5.05695e-06,1.97772e-09,-3.09553e-13,-5557.14,-19.9354], Tmin=(712.767,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.815,'kJ/mol'), Cp0=(0.101687,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.866149644774422 [kcal/mol] +Sf298: 13.832406892788855 [cal/(mol-K)] +39 +Cu -0.0 -0.0 8.0 +Cu 2.56937568 -0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu -0.0022571 1.49405572 12.22457239 +Cu 2.5949796 1.49380715 12.21946745 +Cu 5.14948742 1.49738223 12.22291596 +Cu 1.29517876 3.70795964 12.20419885 +Cu 3.87314891 3.70430286 12.22099143 +Cu 6.42388162 3.70442468 12.2255915 +Cu 2.58752346 5.94100983 12.20129289 +Cu 5.14951373 5.91726934 12.22390358 +Cu 7.71545204 5.93806128 12.20207537 +Cu 0.06340055 0.01582555 14.31257176 +Cu 2.61737488 0.00100037 14.30839509 +Cu 5.19494482 -0.00735919 14.30716353 +Cu 1.33135132 2.23901938 14.30513542 +Cu 3.81825926 2.18908696 14.39843247 +Cu 6.52330104 2.19570532 14.40713802 +Cu 2.60801393 4.48406936 14.30156107 +Cu 5.18372792 4.50756889 14.41521115 +Cu 7.77531439 4.47515193 14.30415443 +O 5.24656061 2.9587933 16.9827954 +N 5.16057605 2.92543121 15.56464668 +H 4.33212439 2.85300397 17.29878612 +""", +) + + +entry( + index = 139, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50046,0.0507216,-6.33191e-05,4.40957e-08,-1.2548e-11,-55853.6,35.7725], Tmin=(298.15,'K'), Tmax=(833.08,'K')), NASAPolynomial(coeffs=[3.26198,0.0230547,-1.35055e-05,4.23447e-09,-5.8646e-13,-56813.8,9.02413], Tmin=(833.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.94683452432803 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 140, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 141, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.87059,0.0111617,-2.59702e-05,3.08765e-08,-1.39569e-11,4848.34,-12.6006], Tmin=(298.15,'K'), Tmax=(629.537,'K')), NASAPolynomial(coeffs=[3.92743,0.00264951,-1.40596e-06,3.28722e-10,-2.51034e-14,4750.89,-16.9273], Tmin=(629.537,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.4002,'kJ/mol'), Cp0=(0.00265278,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.972128455369296 [kcal/mol] +Sf298: 12.263721278242258 [cal/(mol-K)] +38 +Cu 0.0 0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 0.02988762 1.51658721 12.2308459 +Cu 2.63370359 1.52057454 12.22707757 +Cu 5.18497697 1.51422995 12.22007264 +Cu 1.32990018 3.73145904 12.20677968 +Cu 3.90381546 3.73318085 12.22004153 +Cu 6.46582884 3.7330412 12.21634177 +Cu 2.61953453 5.96266645 12.20664582 +Cu 5.18240872 5.94302134 12.23081106 +Cu 7.75058472 5.96140624 12.20678233 +Cu 0.06298252 0.03635072 14.31156314 +Cu 2.63399833 0.03784007 14.30841735 +Cu 5.20257355 0.01982661 14.30217922 +Cu 1.3497934 2.26213257 14.30842068 +Cu 3.90949268 2.25709616 14.39371732 +Cu 6.49766544 2.25724968 14.38495239 +Cu 2.61845683 4.49560532 14.30215863 +Cu 5.20362584 4.4985037 14.38485702 +Cu 7.78843588 4.4966522 14.3001458 +N 5.20052181 3.00258341 17.05951684 +C 5.25227696 3.0324632 15.8777972 +""", +) + + +entry( + index = 142, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.798862,0.0389824,-2.42231e-05,7.66062e-09,-9.57164e-13,-5344.81,10.9082], Tmin=(298.15,'K'), Tmax=(1082.59,'K')), NASAPolynomial(coeffs=[0.246746,0.035803,-2.07656e-05,6.11503e-09,-7.35014e-13,-5611.28,5.59562], Tmin=(1082.59,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.1084,'kJ/mol'), Cp0=(8.31492,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Cu,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.050171204150676 [kcal/mol] +Sf298: 33.71068097124334 [cal/(mol-K)] +46 +Cu 0.0 -0.0 8.0 +Cu 2.56937568 0.0 8.0 +Cu 5.13875136 -0.0 8.0 +Cu 1.28468784 2.22514461 8.0 +Cu 3.85406352 2.22514461 8.0 +Cu 6.4234392 2.22514461 8.0 +Cu 2.56937568 4.45028922 8.0 +Cu 5.13875136 4.45028922 8.0 +Cu 7.70812704 4.45028922 8.0 +Cu 1.28468784 0.74171487 10.09788646 +Cu 3.85406352 0.74171487 10.09788646 +Cu 6.4234392 0.74171487 10.09788646 +Cu 2.56937568 2.96685948 10.09788646 +Cu 5.13875136 2.96685948 10.09788646 +Cu 7.70812704 2.96685948 10.09788646 +Cu 3.85406352 5.19200409 10.09788646 +Cu 6.4234392 5.19200409 10.09788646 +Cu 8.99281488 5.19200409 10.09788646 +Cu 9.33e-05 1.44772388 12.20607425 +Cu 2.57238988 1.4481916 12.21011224 +Cu 5.1387858 1.46238088 12.20931618 +Cu 1.28586068 3.67117522 12.2081083 +Cu 3.86469764 3.68314897 12.22867215 +Cu 6.41339257 3.68458369 12.23234511 +Cu 2.57283931 5.89613857 12.20646962 +Cu 5.14080654 5.88009138 12.22668134 +Cu 7.70688147 5.89663491 12.20573648 +Cu 0.00335208 -0.06554095 14.29916203 +Cu 2.57570087 -0.06826262 14.30913504 +Cu 5.14167539 -0.06779481 14.30507743 +Cu 1.28832388 2.1542407 14.3094749 +Cu 3.85655579 2.15365743 14.31450989 +Cu 6.42822034 2.15293686 14.307197 +Cu 2.56662336 4.3810733 14.3023549 +Cu 5.13480051 4.37484452 14.70220124 +Cu 7.71455245 4.38311775 14.30242438 +C 6.3799601 4.27251291 17.43534352 +C 4.01163516 5.17196568 17.39110182 +C 5.00135271 4.17705298 16.78154239 +H 6.85121852 5.24614764 17.27133924 +H 7.06733919 3.50124349 17.07850088 +H 6.27797309 4.14188465 18.52459577 +H 4.00068668 5.0530465 18.48652808 +H 4.28393086 6.21213096 17.18701652 +H 2.98862536 5.0165147 17.03832083 +H 4.6123352 3.16143603 16.90643503 + + The two lowest frequencies, 0.0 and 26.0 cm-1, where replaced by the 2D gas model.""", +) + diff --git a/input/thermo/libraries/Incite_Ir111_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Ir111_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..4cffdac045 --- /dev/null +++ b/input/thermo/libraries/Incite_Ir111_foundation_BEEF_vdW.py @@ -0,0 +1,7095 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ir111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ir111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ir111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc + +Unlike the other Incite isolated runs this run was not fully completed. As a result we may be missing some of the lowest energy +configurations for adsorbates and transition states that Pynta found which may affect the accuracy of these calculations.""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Ir", + facet = "fcc111", +) + +entry( + index = 0, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831888 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 1, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69742,0.06518,-7.21784e-05,4.55442e-08,-1.2001e-11,-57601.4,41.5349], Tmin=(298.15,'K'), Tmax=(878.475,'K')), NASAPolynomial(coeffs=[2.92629,0.035019,-2.06767e-05,6.45881e-09,-8.77598e-13,-58765.1,10.4378], Tmin=(878.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.471,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.00215819016378 [kcal/mol] +Sf298: 73.66024653495668 [cal/(mol-K)] +O 14.16545989 10.39160808 10.39160808 +O 13.82902417 12.62790045 12.62790045 +C 12.12483695 11.11374759 11.11374759 +C 10.96874253 11.23461611 11.23461611 +C 13.4421139 11.49449917 11.49449917 +H 12.17960735 10.09646554 10.09646554 +H 11.95781514 11.79923889 11.79923889 +H 11.10440217 10.54228739 10.54228739 +H 10.90506579 12.24827598 12.24827598 +H 10.02211416 10.99780033 10.99780033 +H 14.97370802 10.71985322 10.71985322 +""", +) + + +entry( + index = 2, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.28194,0.085798,-9.35331e-05,5.66785e-08,-1.42093e-11,-43875.5,48.1277], Tmin=(298.15,'K'), Tmax=(919.12,'K')), NASAPolynomial(coeffs=[3.95135,0.0456148,-2.79542e-05,9.11201e-09,-1.27121e-12,-45572.8,4.3612], Tmin=(919.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.226,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.17789814628934 [kcal/mol] +Sf298: 79.334711524932 [cal/(mol-K)] +O 14.07806193 12.58738203 12.58738203 +O 11.52001758 13.23842614 13.23842614 +C 12.4309327 10.98212992 10.98212992 +C 13.89937163 11.38645601 11.38645601 +C 11.48533814 11.92307627 11.92307627 +C 10.62538108 11.5362992 11.5362992 +H 12.31630273 9.98244822 9.98244822 +H 12.16938884 10.91934003 10.91934003 +H 14.53852842 10.58757672 10.58757672 +H 14.17398061 11.58143704 11.58143704 +H 10.57360213 10.50104756 10.50104756 +H 9.96019041 12.2465874 12.2465874 +H 14.9460337 12.96441545 12.96441545 +H 12.31843209 13.37307734 13.37307734 +""", +) + + +entry( + index = 3, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46375,0.0740133,-7.31879e-05,4.28974e-08,-1.07942e-11,3959.54,45.4926], Tmin=(298.15,'K'), Tmax=(901.706,'K')), NASAPolynomial(coeffs=[2.03404,0.0451888,-2.52377e-05,7.44588e-09,-9.6518e-13,2787.72,14.8169], Tmin=(901.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.630702606139971 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 4, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.401018,0.0220059,-1.75466e-05,8.04243e-09,-1.65956e-12,-10672.9,-2.7912], Tmin=(298.15,'K'), Tmax=(907.889,'K')), NASAPolynomial(coeffs=[1.17264,0.0186063,-1.19297e-05,3.91792e-09,-5.23817e-13,-10813,-6.43928], Tmin=(907.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.0941,'kJ/mol'), Cp0=(1.60913e-05,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.307708467981648 [kcal/mol] +Sf298: 10.611210986676817 [cal/(mol-K)] +41 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0029016 1.58592972 12.45686345 +Ir 2.74821801 1.58613619 12.45709683 +Ir 5.48877449 1.5893922 12.44395514 +Ir 1.37227082 3.95479615 12.44493982 +Ir 4.12139856 3.95788811 12.44406335 +Ir 6.85610717 3.95789602 12.44397971 +Ir 2.74936187 6.3400075 12.44495059 +Ir 5.48894736 6.33317815 12.45743652 +Ir 8.22805344 6.33998219 12.44483412 +Ir -0.00579344 -0.00391399 14.64871085 +Ir 2.75130942 -0.0041134 14.64884609 +Ir 5.48888939 -0.04309185 14.65536282 +Ir 1.37258812 2.38302876 14.64869971 +Ir 4.08716694 2.35875711 14.74897947 +Ir 6.8905565 2.35862179 14.74725405 +Ir 2.70809161 4.77336446 14.65521515 +Ir 5.48837866 4.78751273 14.74956901 +Ir 8.26949154 4.77326618 14.65501705 +N 5.48988197 3.16781829 15.99215417 +C 5.49788839 3.15936571 17.45488546 +H 6.39041712 3.67525054 17.81720294 +H 4.60611613 3.66865787 17.82887498 +H 5.50413687 2.1267436 17.81196847 +""", +) + + +entry( + index = 5, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48315,0.0854443,-8.08683e-05,4.45113e-08,-1.05265e-11,2026.66,49.0656], Tmin=(298.15,'K'), Tmax=(944.503,'K')), NASAPolynomial(coeffs=[1.92714,0.0540613,-3.10275e-05,9.33149e-09,-1.21467e-12,626.858,13.7384], Tmin=(944.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.2027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396357,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.06657029385451 [kcal/mol] +Sf298: 79.6297032100688 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 6, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82264,0.0856627,-9.22761e-05,5.79861e-08,-1.53777e-11,-25151.4,47.6591], Tmin=(298.15,'K'), Tmax=(871.049,'K')), NASAPolynomial(coeffs=[3.39949,0.0478993,-2.72346e-05,8.19777e-09,-1.08562e-12,-26583.6,9.12858], Tmin=(871.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44561,0.0769557,-8.83738e-05,5.6041e-08,-1.46248e-11,-49286.1,44.0458], Tmin=(298.15,'K'), Tmax=(890.66,'K')), NASAPolynomial(coeffs=[4.05406,0.0387781,-2.40686e-05,7.90157e-09,-1.11072e-12,-50799.9,4.02511], Tmin=(890.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.681,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.12719910101212 [kcal/mol] +Sf298: 75.89745898571378 [cal/(mol-K)] +O 13.43387096 10.2364021 10.2364021 +O 14.0874797 12.3249539 12.3249539 +C 10.76471065 10.81643013 10.81643013 +C 11.73965563 11.89646342 11.89646342 +C 13.19075304 11.55940987 11.55940987 +C 11.37930358 13.16385642 13.16385642 +H 11.01314341 10.4004686 10.4004686 +H 10.7869488 9.98428732 9.98428732 +H 9.75050707 11.21332804 11.21332804 +H 12.11575006 13.90817161 13.90817161 +H 10.34464054 13.47373594 13.47373594 +H 14.39334551 10.11401013 10.11401013 +""", +) + + +entry( + index = 8, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.671802,0.0208713,-2.9944e-05,2.31684e-08,-7.29013e-12,6606.53,-3.92971], Tmin=(298.15,'K'), Tmax=(745.739,'K')), NASAPolynomial(coeffs=[2.80937,0.00940592,-6.88244e-06,2.55224e-09,-3.78879e-13,6287.71,-13.6151], Tmin=(745.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(55.8357,'kJ/mol'), Cp0=(0.0167956,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.92702246166932 [kcal/mol] +Sf298: 9.891679955163614 [cal/(mol-K)] +39 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01551027 1.60388724 12.47570927 +Ir 2.75712743 1.60198449 12.46967141 +Ir 5.48782922 1.58778468 12.4372437 +Ir 1.37131718 3.9611609 12.44403982 +Ir 4.11905573 3.95236116 12.45047102 +Ir 6.85742816 3.95258992 12.45098395 +Ir 2.7474752 6.3435985 12.4432608 +Ir 5.48793206 6.34804132 12.43741607 +Ir 8.2284258 6.34334235 12.44230931 +Ir 0.00193854 0.00361826 14.64852727 +Ir 2.74270509 0.00471063 14.64936705 +Ir 5.48799719 -0.07205534 14.63713327 +Ir 1.37399925 2.39402779 14.65772611 +Ir 4.11431798 2.37703752 14.78565089 +Ir 6.86070848 2.37283678 14.78256112 +Ir 2.74281169 4.7619049 14.65446973 +Ir 5.48832207 4.83728327 14.63438121 +Ir 8.23438876 4.76222802 14.65381369 +N 5.56084047 2.41277005 17.503654 +N 5.49886175 2.42246591 16.26972629 +H 4.61634706 2.41447962 17.92332907 +""", +) + + +entry( + index = 9, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.25194,0.0171354,-3.40001e-05,3.38697e-08,-1.29039e-11,-4790.61,1.54518], Tmin=(298.15,'K'), Tmax=(653.868,'K')), NASAPolynomial(coeffs=[3.60923,0.00271477,-9.18531e-07,1.40557e-10,-7.89698e-15,-5098.88,-8.8259], Tmin=(653.868,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.2465,'kJ/mol'), Cp0=(8.31865,'J/(mol*K)'), CpInf=(58.2012,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.741952066789101 [kcal/mol] +Sf298: 24.934651942076837 [cal/(mol-K)] +39 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00029521 1.58445748 12.44550032 +Ir 2.7442335 1.58433479 12.44536147 +Ir 5.48856702 1.58944793 12.44426733 +Ir 1.37208736 3.96047475 12.44533122 +Ir 4.13085183 3.96902928 12.46212172 +Ir 6.84608718 3.96931702 12.46248141 +Ir 2.7486631 6.33465992 12.44442207 +Ir 5.4887322 6.32120627 12.46169891 +Ir 8.22830479 6.33470667 12.44434847 +Ir -0.01340595 0.01777443 14.64598316 +Ir 2.75846791 0.01790917 14.64609415 +Ir 5.48846583 -0.00024048 14.65372662 +Ir 1.37240445 2.37657302 14.65541181 +Ir 4.10770868 2.3549228 14.64609365 +Ir 6.86987728 2.35493805 14.64612448 +Ir 2.72174296 4.75483181 14.64622724 +Ir 5.4887286 4.75350272 14.89078771 +Ir 8.2562177 4.75526887 14.64637698 +N 5.4849455 4.75262876 17.94334234 +C 5.48624248 4.75783709 16.76478651 +H 5.48951277 4.76026413 18.93545029 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 10, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.33206,0.0486055,-5.1667e-05,3.12717e-08,-8.03253e-12,-33604.1,9.03599], Tmin=(298.15,'K'), Tmax=(864.32,'K')), NASAPolynomial(coeffs=[1.63468,0.0302482,-1.98093e-05,6.69983e-09,-9.25437e-13,-34289.8,-9.52293], Tmin=(864.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.194,'kJ/mol'), Cp0=(0.00308741,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.66115097299553 [kcal/mol] +Sf298: 16.295819516055573 [cal/(mol-K)] +44 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00131482 1.58208972 12.4354327 +Ir 2.75470959 1.58587656 12.47110489 +Ir 5.48076665 1.59220041 12.45788296 +Ir 1.37173177 3.95853061 12.44505747 +Ir 4.12635762 3.96469691 12.47667669 +Ir 6.84751631 3.96950298 12.46287026 +Ir 2.75040643 6.33481468 12.43467577 +Ir 5.49000557 6.32317744 12.45994269 +Ir 8.22844442 6.33466904 12.44645207 +Ir -0.00471625 0.00291401 14.64662007 +Ir 2.74493282 -0.01052368 14.64957619 +Ir 5.49685601 -0.01656826 14.65026748 +Ir 1.3599138 2.37461971 14.65176256 +Ir 4.11398198 2.36434485 14.69152415 +Ir 6.89316224 2.35704016 14.63668002 +Ir 2.71599176 4.76770963 14.64156482 +Ir 5.49565195 4.74694163 14.80817548 +Ir 8.24425902 4.75482822 14.65174097 +O 4.21090809 2.50906818 17.00304823 +C 5.37393219 3.24033613 17.5303774 +C 5.40647628 4.63226754 16.94639756 +H 6.28458016 2.67848585 17.28949977 +H 5.24761829 3.27044766 18.62031604 +H 4.5313302 5.19698952 17.27717213 +H 6.29820872 5.13520711 17.33121653 +H 4.26483626 1.58438108 17.29194912 +""", +) + + +entry( + index = 11, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.164551,0.0266846,-4.3241e-05,3.53052e-08,-1.13363e-11,-32183.4,-2.14917], Tmin=(298.15,'K'), Tmax=(749.148,'K')), NASAPolynomial(coeffs=[3.61285,0.00827286,-6.3758e-06,2.49901e-09,-3.88489e-13,-32700.1,-17.7893], Tmin=(749.148,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-266.854,'kJ/mol'), Cp0=(1.26833e-05,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.133317734610756 [kcal/mol] +Sf298: 10.153444981546738 [cal/(mol-K)] +39 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00073212 1.59471217 12.44858755 +Ir 2.74481948 1.58471724 12.43893279 +Ir 5.4892223 1.59267185 12.44568602 +Ir 1.36524887 3.95944842 12.44824878 +Ir 4.12391592 3.95747759 12.44569712 +Ir 6.8628215 3.96225711 12.43154529 +Ir 2.74462963 6.33784564 12.44001613 +Ir 5.49711865 6.33186147 12.44858815 +Ir 8.22801966 6.33247648 12.44822541 +Ir 0.00105498 0.00059788 14.65623334 +Ir 2.74813007 0.04131011 14.64656324 +Ir 5.49431876 0.00107752 14.6570094 +Ir 1.40986211 2.35930591 14.64656032 +Ir 4.08515129 2.35857811 14.64793368 +Ir 6.86273881 2.33432995 14.74158237 +Ir 2.74811339 4.75768432 14.65702022 +Ir 5.45297699 4.77614332 14.74159632 +Ir 8.27368547 4.7768208 14.75278869 +O 6.90000394 3.983708 17.31435131 +C 6.88734429 3.97641485 15.96719636 +H 6.11070125 3.52802747 17.65643238 +""", +) + + +entry( + index = 12, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38054,0.0475898,-5.47866e-05,3.24348e-08,-7.67898e-12,-2737.45,11.8249], Tmin=(298.15,'K'), Tmax=(986.039,'K')), NASAPolynomial(coeffs=[3.18224,0.020969,-1.4293e-05,5.05893e-09,-7.38643e-13,-4031.78,-19.745], Tmin=(986.039,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.5372,'kJ/mol'), Cp0=(2.65811e-08,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.083137255132136 [kcal/mol] +Sf298: 9.112763793870066 [cal/(mol-K)] +42 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00402739 1.58006958 12.44937654 +Ir 2.75456442 1.57587085 12.44808773 +Ir 5.49490557 1.58237927 12.4727292 +Ir 1.35823958 3.9568187 12.45834155 +Ir 4.12296457 3.94554696 12.45660813 +Ir 6.85623154 3.96281439 12.45966517 +Ir 2.74683002 6.32921373 12.44267643 +Ir 5.49990074 6.34299559 12.43282644 +Ir 8.23871795 6.32101159 12.45219829 +Ir 0.0160899 -0.03049081 14.64034119 +Ir 2.7648092 -0.0214149 14.64472873 +Ir 5.47164756 -0.05632822 14.65348449 +Ir 1.44624919 2.32868216 14.62548556 +Ir 4.15881611 2.39647298 14.80064024 +Ir 6.92814298 2.27172208 14.74041961 +Ir 2.69648235 4.75920889 14.64693915 +Ir 5.39934715 4.78875227 14.71192572 +Ir 8.17622113 4.72780041 14.81253033 +C 6.44441845 3.01153252 16.79051033 +C 5.17034112 3.57410071 16.33676994 +C 7.73008648 3.50687211 16.3927981 +H 6.42016916 2.30015291 17.61791103 +H 4.42340611 3.768352 17.10983405 +H 8.55901197 3.16002838 17.01270101 +""", +) + + +entry( + index = 13, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.0986,0.0105462,-1.52578e-05,1.18579e-08,-3.77256e-12,-16098.9,2.02509], Tmin=(298.15,'K'), Tmax=(733.705,'K')), NASAPolynomial(coeffs=[2.13321,0.00490589,-3.72682e-06,1.38069e-09,-2.02638e-13,-16250.7,-2.64593], Tmin=(733.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.545,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.63526331080587 [kcal/mol] +Sf298: 21.55400462360669 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00228649 1.58567764 12.42886224 +Ir 2.73962853 1.58567764 12.42876555 +Ir 5.48726216 1.58810599 12.44176146 +Ir 1.37084258 3.95588149 12.42883362 +Ir 4.13902752 3.97388305 12.4761892 +Ir 6.83518007 3.9740424 12.47713465 +Ir 2.74680325 6.33431078 12.44192394 +Ir 5.48717349 6.30948099 12.47608094 +Ir 8.22752844 6.33425059 12.44183995 +Ir -0.02874755 0.0315921 14.63951743 +Ir 2.76920067 0.0321393 14.6397008 +Ir 5.48623124 -0.00214029 14.66210787 +Ir 1.37023571 2.37471442 14.64505147 +Ir 4.09870122 2.33402832 14.63974667 +Ir 6.87532907 2.3329184 14.63967721 +Ir 2.70004172 4.75747479 14.63983075 +Ir 5.4877301 4.75031226 14.96509379 +Ir 8.27501139 4.75700725 14.64000517 +O 5.50028948 4.75520975 17.90211382 +N 5.4914151 4.75281657 16.73078949 + + The two lowest frequencies, 56.1 and 56.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 14, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 15, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.06805,0.0349202,-3.73173e-05,2.18031e-08,-5.29237e-12,-32540.2,11.3307], Tmin=(298.15,'K'), Tmax=(922.414,'K')), NASAPolynomial(coeffs=[2.2881,0.0203664,-1.36503e-05,4.69789e-09,-6.56347e-13,-33159.3,-4.58965], Tmin=(922.414,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-271.471,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.78900067540049 [kcal/mol] +Sf298: 28.17286450891401 [cal/(mol-K)] +42 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00800125 1.57927656 12.43287792 +Ir 2.73607806 1.57922482 12.43460578 +Ir 5.48874261 1.59219096 12.45534901 +Ir 1.37222866 3.95296091 12.4478974 +Ir 4.12294501 3.95631401 12.45407044 +Ir 6.8535445 3.95672598 12.4535638 +Ir 2.750682 6.34115822 12.44799499 +Ir 5.48836528 6.34681024 12.43355903 +Ir 8.22550148 6.34123509 12.44842444 +Ir -0.00018295 0.00119458 14.64599375 +Ir 2.74247353 0.00107117 14.64757335 +Ir 5.48796752 -0.04101946 14.65679849 +Ir 1.37075929 2.37551129 14.64629984 +Ir 4.10920829 2.37189302 14.76646753 +Ir 6.86769162 2.37467507 14.76347361 +Ir 2.7083561 4.77357057 14.65618045 +Ir 5.48879597 4.76336702 14.76041227 +Ir 8.2678313 4.77189412 14.65651691 +O 6.57933282 3.86779711 18.12252725 +C 5.46756715 3.18187913 17.5465497 +C 5.48138818 3.17212014 16.03499712 +H 5.52682585 2.15382973 17.91370185 +H 4.51270974 3.61119757 17.88053256 +H 6.54209692 4.79338604 17.84160533 + + The two lowest frequencies, 23.6 and 74.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 16, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 17, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.172746,0.0289866,-1.40261e-05,2.07948e-10,1.47153e-12,-32176.6,7.69027], Tmin=(298.15,'K'), Tmax=(879.656,'K')), NASAPolynomial(coeffs=[0.230864,0.03033,-1.90582e-05,6.09916e-09,-7.93219e-13,-32249,7.06379], Tmin=(879.656,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-267.761,'kJ/mol'), Cp0=(8.3209,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.52520499095636 [kcal/mol] +Sf298: 33.1751853404899 [cal/(mol-K)] +44 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00282574 1.58409602 12.43500231 +Ir 2.74224113 1.58535106 12.43496304 +Ir 5.4865354 1.59089214 12.44627408 +Ir 1.37264441 3.96046584 12.43718146 +Ir 4.13303531 3.97064584 12.4768351 +Ir 6.84909117 3.9678375 12.47082048 +Ir 2.74701219 6.33655969 12.44644676 +Ir 5.4886625 6.31374199 12.484005 +Ir 8.22804185 6.33768479 12.44630847 +Ir -0.01739036 0.02725815 14.64429378 +Ir 2.75970942 0.02660671 14.64699407 +Ir 5.49047723 0.00279038 14.65728787 +Ir 1.37175373 2.38000336 14.64992847 +Ir 4.10179685 2.35133331 14.64660473 +Ir 6.86623834 2.35687637 14.64798317 +Ir 2.71409579 4.75690203 14.64245576 +Ir 5.49605466 4.75477477 14.77479743 +Ir 8.25491041 4.76182554 14.6467146 +O 5.29603955 4.80190862 16.74841319 +C 6.32739653 4.42446351 17.65273981 +C 5.81640604 4.62455756 19.07437436 +H 6.61142525 3.37335323 17.48214739 +H 7.22634685 5.03537039 17.47177556 +H 5.48577119 5.65463735 19.21732744 +H 4.97898174 3.95593796 19.28164451 +H 6.61809127 4.41268931 19.78614473 + + The two lowest frequencies, 0.0 and 68.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.80925,0.03833,-3.13759e-05,1.46026e-08,-3.00005e-12,-17736.6,6.77418], Tmin=(298.15,'K'), Tmax=(960.716,'K')), NASAPolynomial(coeffs=[0.054387,0.0305702,-1.92596e-05,6.1943e-09,-8.11906e-13,-18094.7,-2.142], Tmin=(960.716,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.119,'kJ/mol'), Cp0=(0.000234808,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.43128232071172 [kcal/mol] +Sf298: 13.15294676244876 [cal/(mol-K)] +44 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00347993 1.59432407 12.45040313 +Ir 2.74342545 1.58575442 12.43767356 +Ir 5.48921494 1.59428511 12.44961719 +Ir 1.36357304 3.95856645 12.44799117 +Ir 4.12361392 3.95902223 12.44851222 +Ir 6.85954481 3.96190925 12.42894308 +Ir 2.74330388 6.3391568 12.43977633 +Ir 5.49407329 6.33354832 12.44931229 +Ir 8.22489995 6.33363734 12.44954272 +Ir -0.00509664 0.0003634 14.65693805 +Ir 2.74213142 0.04024459 14.64700745 +Ir 5.48999841 0.00058505 14.65732336 +Ir 1.40304277 2.36027078 14.64718299 +Ir 4.08020329 2.35880101 14.64634126 +Ir 6.8583939 2.34609458 14.75336445 +Ir 2.74222405 4.75879559 14.65660566 +Ir 5.45765167 4.77550246 14.74558562 +Ir 8.26028175 4.77088023 14.74446276 +C 6.90433642 4.01386893 17.49504863 +C 5.64142218 3.50847123 18.21190481 +C 6.8527643 3.96826194 15.98939373 +H 7.77485288 3.42804963 17.81389082 +H 7.0993847 5.05355862 17.78673424 +H 5.79844973 3.54591892 19.29168975 +H 5.41386667 2.47858767 17.93192892 +H 4.7781001 4.1300945 17.96774861 +""", +) + + +entry( + index = 19, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6696,0.0637091,-6.80418e-05,4.17746e-08,-1.08211e-11,-14992.1,41.4209], Tmin=(298.15,'K'), Tmax=(885.101,'K')), NASAPolynomial(coeffs=[2.43037,0.0361411,-2.13204e-05,6.58277e-09,-8.80734e-13,-16071.9,12.7367], Tmin=(885.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.22,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.383333915962986 [kcal/mol] +Sf298: 73.18113686981803 [cal/(mol-K)] +O 14.4921279 12.42766262 12.42766262 +C 12.91056225 10.89154377 10.89154377 +C 11.81762863 11.9110617 11.9110617 +C 14.24935669 11.33189981 11.33189981 +C 10.64819377 11.70880807 11.70880807 +H 12.63171048 9.95071908 9.95071908 +H 13.11536339 10.61737139 10.61737139 +H 12.02875189 12.87591745 12.87591745 +H 15.03900734 10.54806829 10.54806829 +H 10.40247611 10.76173166 10.76173166 +H 9.8930195 12.48340781 12.48340781 +""", +) + + +entry( + index = 20, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68939,0.0522027,-4.7715e-05,2.41322e-08,-5.15447e-12,-10079.4,14.7118], Tmin=(298.15,'K'), Tmax=(1023.62,'K')), NASAPolynomial(coeffs=[1.03216,0.0337439,-2.06534e-05,6.49939e-09,-8.46019e-13,-11045.6,-8.17497], Tmin=(1023.62,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.7589,'kJ/mol'), Cp0=(0.000652735,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.355217682275086 [kcal/mol] +Sf298: 14.573229161964084 [cal/(mol-K)] +45 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00637673 1.5879125 12.45914974 +Ir 2.74726296 1.58632935 12.44737307 +Ir 5.50377178 1.5967638 12.45939712 +Ir 1.3683722 3.95878594 12.44276557 +Ir 4.13444894 3.96833959 12.45944936 +Ir 6.84671182 3.95326175 12.49051738 +Ir 2.75032787 6.3413813 12.44310119 +Ir 5.488291 6.33061406 12.45931042 +Ir 8.22890171 6.33592913 12.44276876 +Ir -0.00216641 -0.00090426 14.64373224 +Ir 2.75082003 0.00689158 14.64645488 +Ir 5.48587527 -0.0081767 14.64529893 +Ir 1.38137377 2.37920364 14.64617606 +Ir 4.09924008 2.36681808 14.64277881 +Ir 6.86487647 2.36783986 14.79572897 +Ir 2.73474878 4.75537301 14.64501274 +Ir 5.48140015 4.76129228 14.79656299 +Ir 8.26265775 4.77147967 14.64431087 +C 5.65930162 3.26538705 17.48022786 +C 5.56379027 4.68461535 16.93894903 +C 6.8491002 2.48668917 16.93763161 +H 5.7506608 3.31789785 18.5809656 +H 4.72497023 2.72015638 17.28459348 +H 4.6724093 5.19611448 17.30895107 +H 6.44043213 5.26705997 17.2363716 +H 7.78523446 2.97084948 17.22889865 +H 6.86433527 1.46110585 17.31176503 +""", +) + + +entry( + index = 21, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.838618,0.0326057,-1.52895e-05,-9.66608e-10,2.24693e-12,-50199,5.13187], Tmin=(298.15,'K'), Tmax=(869.605,'K')), NASAPolynomial(coeffs=[0.937927,0.0343701,-2.21642e-05,7.24098e-09,-9.5706e-13,-50300.2,4.18375], Tmin=(869.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.224,'kJ/mol'), Cp0=(8.32846,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.65185590494929 [kcal/mol] +Sf298: 37.64381758977248 [cal/(mol-K)] +45 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.03162643 1.59209657 12.4943668 +Ir 2.73469415 1.57910481 12.43443713 +Ir 5.49162377 1.58722408 12.45046563 +Ir 1.3714939 3.95724723 12.43893746 +Ir 4.12018514 3.96187612 12.45026677 +Ir 6.85833678 3.9606344 12.437463 +Ir 2.74132481 6.33570942 12.44799726 +Ir 5.47908365 6.30840579 12.49309433 +Ir 8.22941376 6.33918651 12.43978317 +Ir -0.01368835 -0.00831251 14.66203929 +Ir 2.74704254 0.0041498 14.65432307 +Ir 5.48489149 -0.00143842 14.6552195 +Ir 1.37830618 2.37814447 14.65505841 +Ir 4.05090809 2.33748332 14.62403601 +Ir 6.87810862 2.39528029 14.71792196 +Ir 2.7412864 4.75055881 14.65588554 +Ir 5.51310586 4.76101254 14.71882301 +Ir 8.28464193 4.78351397 14.62588867 +O 5.92826931 4.62694105 18.41888593 +O 5.9614726 3.4395284 16.4059236 +C 6.70549041 3.83968892 17.58341205 +C 4.87104061 3.93279009 19.10667984 +H 7.01378659 2.90016453 18.06461742 +H 7.57345093 4.44370167 17.30169738 +H 4.52256126 4.60824005 19.88517284 +H 5.24726179 3.01062665 19.56300111 +H 4.04893452 3.69606983 18.42641244 + + The two lowest frequencies, 0.0 and 40.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 22, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87315,0.077504,-9.48473e-05,6.51683e-08,-1.83951e-11,-11310.7,42.0009], Tmin=(298.15,'K'), Tmax=(836.363,'K')), NASAPolynomial(coeffs=[4.673,0.0366275,-2.15299e-05,6.7218e-09,-9.23158e-13,-12740.1,2.29852], Tmin=(836.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.3926,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292988,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.35622443581849 [kcal/mol] +Sf298: 78.21355484931945 [cal/(mol-K)] +O 14.73366541 13.8931415 13.8931415 +C 11.15175239 13.4108218 13.4108218 +C 11.74429511 12.0248544 12.0248544 +C 13.20232291 11.9306926 11.9306926 +C 10.98029486 10.91948391 10.91948391 +C 14.01053247 12.97379623 12.97379623 +H 11.52465567 13.98268752 13.98268752 +H 11.42210657 13.97001538 13.97001538 +H 10.06480995 13.37174556 13.37174556 +H 13.68901032 10.96198563 10.96198563 +H 9.90365007 10.99486853 10.99486853 +H 11.40546942 9.92363073 9.92363073 +""", +) + + +entry( + index = 23, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.807976,0.0265198,-2.10546e-05,9.51909e-09,-1.88388e-12,-3777.9,11.397], Tmin=(298.15,'K'), Tmax=(1039.46,'K')), NASAPolynomial(coeffs=[0.888386,0.0199908,-1.16312e-05,3.47424e-09,-4.29783e-13,-4130.49,3.14772], Tmin=(1039.46,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.3465,'kJ/mol'), Cp0=(8.31808,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.97947865080806 [kcal/mol] +Sf298: 27.507323209657024 [cal/(mol-K)] +42 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00145176 1.58238019 12.44635952 +Ir 2.73795573 1.58399131 12.44410336 +Ir 5.48573418 1.58991192 12.44373316 +Ir 1.36880925 3.9558115 12.43901271 +Ir 4.1300284 3.96930751 12.46128828 +Ir 6.83947693 3.96870733 12.4604583 +Ir 2.74634947 6.3342198 12.44438048 +Ir 5.48478207 6.3108935 12.46465874 +Ir 8.22173878 6.33365048 12.44478488 +Ir -0.02002835 0.01328219 14.64887167 +Ir 2.75387404 0.01405624 14.64791665 +Ir 5.47968361 0.00071841 14.6543559 +Ir 1.36570785 2.3785833 14.6525948 +Ir 4.10461524 2.3611066 14.6473309 +Ir 6.86073311 2.36135311 14.64985281 +Ir 2.71946691 4.7565896 14.64495295 +Ir 5.47987243 4.75693197 14.97657556 +Ir 8.2520748 4.75774329 14.64250321 +C 4.5190027 4.62229659 17.88518206 +C 5.57975044 4.79578322 16.85710738 +H 4.52508278 5.49708213 18.54997957 +H 3.51917231 4.47723858 17.4809345 +H 4.78255613 3.7615444 18.51603742 +H 6.56412006 4.97478046 17.3029682 + + The two lowest frequencies, 0.0 and 79.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 24, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.10665,0.0330451,-4.7206e-05,3.47141e-08,-1.02335e-11,-59948,0.298755], Tmin=(298.15,'K'), Tmax=(796.007,'K')), NASAPolynomial(coeffs=[3.74992,0.0136654,-1.06864e-05,4.12822e-09,-6.27417e-13,-60562,-17.4271], Tmin=(796.007,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-497.947,'kJ/mol'), Cp0=(1.67961,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.97752805732856 [kcal/mol] +Sf298: 15.358335716594688 [cal/(mol-K)] +40 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0171442 1.58343388 12.49013978 +Ir 2.7441096 1.57560721 12.43437993 +Ir 5.49903487 1.59128289 12.46151538 +Ir 1.3743993 3.95408788 12.44560895 +Ir 4.13005137 3.96287668 12.45132006 +Ir 6.85668955 3.96200179 12.44736303 +Ir 2.74870457 6.33189908 12.44721075 +Ir 5.48577082 6.31658124 12.45909772 +Ir 8.23036106 6.33428979 12.43613347 +Ir 0.00560667 -0.03064888 14.65603825 +Ir 2.75252174 -0.0039808 14.6471658 +Ir 5.48554732 -0.01885036 14.65011017 +Ir 1.38766342 2.36614566 14.65305317 +Ir 4.07320749 2.34199944 14.63181075 +Ir 6.88008479 2.35379994 14.70901193 +Ir 2.74333088 4.74329313 14.6534643 +Ir 5.50265792 4.72964701 14.81701942 +Ir 8.27945389 4.76634449 14.63121598 +O 5.50900846 4.72745214 17.76360099 +O 6.50995519 2.96999805 16.8125937 +C 5.88093918 4.06622442 16.65857925 +H 5.80914299 4.21753251 18.54112079 +""", +) + + +entry( + index = 25, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3076,0.0334582,-4.63908e-05,3.70954e-08,-1.18936e-11,11120.3,27.7079], Tmin=(298.15,'K'), Tmax=(765.28,'K')), NASAPolynomial(coeffs=[2.73155,0.0123431,-4.99793e-06,1.03126e-09,-1.10524e-13,10502.2,9.30246], Tmin=(765.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.2016,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.597277829195217 [kcal/mol] +Sf298: 56.581495826966446 [cal/(mol-K)] +N 11.91315778 10.41402863 10.41402863 +N 10.53974102 10.39855701 10.39855701 +H 12.17644708 11.32888839 11.32888839 +H 12.49604594 10.2305278 10.2305278 +H 10.22624233 11.32807835 11.32807835 +H 9.9693194 10.10472177 10.10472177 +""", +) + + +entry( + index = 26, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29612,0.0425743,-5.26871e-05,3.50097e-08,-9.4546e-12,4611.01,7.74895], Tmin=(298.15,'K'), Tmax=(863.55,'K')), NASAPolynomial(coeffs=[2.5908,0.0199377,-1.33666e-05,4.65373e-09,-6.66381e-13,3767,-15.1106], Tmin=(863.55,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.4486,'kJ/mol'), Cp0=(5.46017e-05,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.764633023276813 [kcal/mol] +Sf298: 10.54349987998321 [cal/(mol-K)] +42 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0037965 1.58065783 12.43206068 +Ir 2.74538174 1.59045149 12.44689657 +Ir 5.48398082 1.58951099 12.44189687 +Ir 1.3789679 3.96695529 12.46293923 +Ir 4.11175937 3.97554053 12.46448736 +Ir 6.85397571 3.96447292 12.45402156 +Ir 2.74371662 6.30911702 12.47243857 +Ir 5.48137787 6.31849363 12.45885975 +Ir 8.23093877 6.33462979 12.44062953 +Ir -0.00532387 0.04292495 14.63631184 +Ir 2.74654198 0.00928773 14.65368005 +Ir 5.47210596 0.02643492 14.64512558 +Ir 1.36053524 2.35256239 14.64022977 +Ir 4.10224526 2.34870241 14.64449733 +Ir 6.86980619 2.36704124 14.64394263 +Ir 2.68650035 4.77581645 14.89387578 +Ir 5.52175772 4.75491637 14.75507315 +Ir 8.20728982 4.76264451 14.63866767 +C 2.32374246 4.70481253 17.07197468 +C 3.67030495 4.57741116 16.74252178 +C 4.99131887 4.54951224 16.70454195 +H 1.7517294 3.82840404 17.36325895 +H 1.9583925 5.64833168 17.46938432 +H 5.66075312 4.44991227 17.55398089 +""", +) + + +entry( + index = 27, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.12834318785489 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 28, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529762 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 29, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58525,0.0603022,-5.77383e-05,3.3552e-08,-8.50043e-12,-2661.53,40.2151], Tmin=(298.15,'K'), Tmax=(890.322,'K')), NASAPolynomial(coeffs=[1.28922,0.0384049,-2.08505e-05,5.93388e-09,-7.46253e-13,-3529.6,17.2643], Tmin=(890.322,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.7265,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.979941124590585 [kcal/mol] +Sf298: 70.49633049586258 [cal/(mol-K)] +C 10.83091654 10.9047017 10.9047017 +C 13.30725553 10.80379269 10.80379269 +C 12.0902961 11.65813963 11.65813963 +C 12.13145117 12.99446875 12.99446875 +H 10.56762831 10.20542734 10.20542734 +H 10.97658442 10.30045654 10.30045654 +H 9.98667537 11.57403935 11.57403935 +H 13.52943599 10.18711332 10.18711332 +H 13.13497882 10.10851045 10.10851045 +H 14.18927844 11.40281336 11.40281336 +H 11.25123966 13.59777171 13.59777171 +H 13.0454075 13.52444942 13.52444942 +""", +) + + +entry( + index = 30, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.1324,0.017774,-3.41808e-05,3.34447e-08,-1.24673e-11,-33813.2,2.05581], Tmin=(298.15,'K'), Tmax=(670.654,'K')), NASAPolynomial(coeffs=[3.65815,0.00270971,-4.87835e-07,-4.77605e-11,1.76199e-14,-34152,-9.12045], Tmin=(670.654,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.622,'kJ/mol'), Cp0=(8.3157,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.43465296509298 [kcal/mol] +Sf298: 24.952608006813975 [cal/(mol-K)] +39 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00124094 1.58403069 12.43954635 +Ir 2.74315834 1.58387139 12.43904146 +Ir 5.48842499 1.58336053 12.44851618 +Ir 1.37176138 3.9572864 12.43933486 +Ir 4.12093493 3.96213127 12.46256467 +Ir 6.85557726 3.96268993 12.46303603 +Ir 2.74516348 6.33531752 12.44805157 +Ir 5.48882916 6.33055268 12.46187088 +Ir 8.23179418 6.33534699 12.44793574 +Ir -0.00861595 0.00787901 14.65302692 +Ir 2.75362 0.00773875 14.65375097 +Ir 5.48835366 -0.00446524 14.65885023 +Ir 1.37243292 2.37275893 14.65484397 +Ir 4.11021562 2.36033319 14.65149042 +Ir 6.86699588 2.36058669 14.65160334 +Ir 2.73002107 4.75114655 14.65309502 +Ir 5.48870558 4.74568363 14.69190448 +Ir 8.24712897 4.75136544 14.6534238 +O 5.4847826 4.75366238 17.1554845 +H 4.66008194 5.2174922 17.37119814 +H 6.1951928 5.37934868 17.36936612 + + The two lowest frequencies, 0.0 and 80.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 31, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.82292,0.0381216,-3.40829e-05,1.62624e-08,-3.22729e-12,610.128,14.354], Tmin=(298.15,'K'), Tmax=(1093.29,'K')), NASAPolynomial(coeffs=[1.87915,0.0245817,-1.55129e-05,4.94283e-09,-6.39797e-13,-199.649,-3.83789], Tmin=(1093.29,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.50888,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9598775475132126 [kcal/mol] +Sf298: 27.726728935864898 [cal/(mol-K)] +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01660383 1.59398425 12.49432981 +Ir 2.74031559 1.57873852 12.43595997 +Ir 5.47971984 1.58847574 12.44457938 +Ir 1.37596572 3.95290947 12.4490744 +Ir 4.12527987 3.9557034 12.45277097 +Ir 6.85280287 3.96650929 12.44458732 +Ir 2.75298999 6.33814504 12.44908333 +Ir 5.49152898 6.34346125 12.43625016 +Ir 8.2339404 6.33679149 12.43867531 +Ir 0.03268613 -0.04382877 14.6513792 +Ir 2.76000176 -0.00869417 14.64664833 +Ir 5.49773656 -0.04328695 14.64948259 +Ir 1.42586068 2.36986121 14.65163441 +Ir 4.13226365 2.36182346 14.75605341 +Ir 6.92011822 2.3414372 14.69853127 +Ir 2.71869929 4.7675225 14.65495096 +Ir 5.50864376 4.74628279 14.75648367 +Ir 8.27442912 4.76600375 14.64954466 +C 4.95772227 3.46846482 17.5369957 +C 5.61542993 3.08239063 18.64458673 +C 5.39529263 3.22381495 16.1587226 +H 4.02133036 4.01231572 17.62180288 +H 5.22601754 3.30785886 19.62820305 +H 6.55365299 2.53988443 18.59461201 +H 6.44412533 2.61785853 16.39644109 + + The two lowest frequencies, 0.0 and 80.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 32, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.36681,0.0486848,-5.15364e-05,3.12881e-08,-8.10569e-12,-10240.9,8.34595], Tmin=(298.15,'K'), Tmax=(856.24,'K')), NASAPolynomial(coeffs=[1.50287,0.0306068,-1.98657e-05,6.62864e-09,-9.0557e-13,-10903.5,-9.72229], Tmin=(856.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.9658,'kJ/mol'), Cp0=(0.000123241,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.24498713487455 [kcal/mol] +Sf298: 14.589676589998847 [cal/(mol-K)] +44 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00769179 1.5883778 12.45084242 +Ir 2.74007189 1.58272251 12.4415244 +Ir 5.49203169 1.5896202 12.4523089 +Ir 1.35928614 3.95748796 12.45580575 +Ir 4.12190317 3.96213683 12.45161421 +Ir 6.85829947 3.95998182 12.45882562 +Ir 2.74154538 6.33672872 12.44199228 +Ir 5.48766074 6.33056995 12.45034789 +Ir 8.223029 6.32934938 12.456057 +Ir -0.00395751 -0.00083337 14.65560192 +Ir 2.72809658 0.01053301 14.6418575 +Ir 5.49546288 0.00305639 14.65231769 +Ir 1.37178147 2.35963762 14.64221903 +Ir 4.06876816 2.35025622 14.62963539 +Ir 6.83283649 2.38342353 14.79217833 +Ir 2.74889826 4.75887776 14.65177836 +Ir 5.47960854 4.72912045 14.78542905 +Ir 8.27945029 4.78145811 14.73942542 +C 5.53718791 3.22653316 17.57135267 +C 7.63670701 4.41649157 16.72454847 +C 6.37763049 3.68805402 16.39571221 +H 6.14537947 2.59402336 18.22991117 +H 4.64747275 2.66394752 17.28049825 +H 5.21555487 4.09934995 18.15339924 +H 8.36873703 3.80593513 17.26328268 +H 7.47157655 5.35777596 17.25911098 +""", +) + + +entry( + index = 33, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05295,0.054404,-7.46418e-05,5.70223e-08,-1.76762e-11,-8870.92,34.0961], Tmin=(298.15,'K'), Tmax=(775.613,'K')), NASAPolynomial(coeffs=[4.1684,0.0223191,-1.25909e-05,3.68728e-09,-4.84879e-13,-9835.99,5.6625], Tmin=(775.613,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.1213,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.145240203935948 [kcal/mol] +Sf298: 71.07547987197874 [cal/(mol-K)] +O 11.3933329 13.13184923 13.13184923 +N 14.4261776 11.18033935 11.18033935 +C 11.92427109 10.77214308 10.77214308 +C 11.03333009 12.01971865 12.01971865 +C 13.31525029 11.00343819 11.00343819 +H 11.47235172 10.03661871 10.03661871 +H 11.86637903 10.32894051 10.32894051 +H 9.98653689 11.79922348 11.79922348 +""", +) + + +entry( + index = 34, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45164,0.0331251,-3.85673e-05,2.90373e-08,-9.26226e-12,-1388.57,28.8469], Tmin=(298.15,'K'), Tmax=(755.075,'K')), NASAPolynomial(coeffs=[1.51833,0.0173917,-7.31207e-06,1.44155e-09,-1.25498e-13,-1837.08,15.3529], Tmin=(755.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.9556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2671425187267917 [kcal/mol] +Sf298: 57.576238307379015 [cal/(mol-K)] +N 11.88116957 10.99620354 10.99620354 +C 10.43073646 10.95587628 10.95587628 +H 9.9503422 10.37477824 10.37477824 +H 10.03555709 11.97234465 11.97234465 +H 10.1376973 10.52648464 10.52648464 +H 12.27226909 10.06075734 10.06075734 +H 12.34665292 11.53738735 11.53738735 +""", +) + + +entry( + index = 35, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.44173,0.0204044,-2.73922e-05,1.782e-08,-4.47421e-12,-5030.67,4.48089], Tmin=(298.15,'K'), Tmax=(966.877,'K')), NASAPolynomial(coeffs=[2.25025,0.00513353,-3.70576e-06,1.49127e-09,-2.52993e-13,-5744.74,-13.2072], Tmin=(966.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.5746,'kJ/mol'), Cp0=(3.7134e-22,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.464882440051102 [kcal/mol] +Sf298: 2.5432588197689117 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00155573 1.59341801 12.44892345 +Ir 2.74434541 1.58444266 12.43550285 +Ir 5.49002285 1.5934069 12.44895489 +Ir 1.36344005 3.95783093 12.4489306 +Ir 4.12491817 3.95779073 12.4489592 +Ir 6.86069957 3.96103252 12.42780279 +Ir 2.74412738 6.33755238 12.43849475 +Ir 5.49559371 6.33179503 12.44890692 +Ir 8.22573242 6.3316977 12.44893371 +Ir -0.00135865 -0.00079042 14.65683984 +Ir 2.74417015 0.03929679 14.64557638 +Ir 5.48891194 -0.0008697 14.656767 +Ir 1.40611099 2.35683234 14.64557565 +Ir 4.0820004 2.3567268 14.64558897 +Ir 6.86052723 2.32886155 14.74410241 +Ir 2.74365695 4.75396471 14.65676893 +Ir 5.44705804 4.77699703 14.74408856 +Ir 8.27244284 4.77612748 14.74435116 +C 6.85829514 3.9596816 15.93905012 +H 6.85936356 3.96031677 17.03045694 +""", +) + + +entry( + index = 36, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50552,0.0701647,-8.89535e-05,6.12196e-08,-1.71272e-11,-71283.6,41.9382], Tmin=(298.15,'K'), Tmax=(844.06,'K')), NASAPolynomial(coeffs=[4.71738,0.0311974,-1.97055e-05,6.52663e-09,-9.28186e-13,-72671.8,3.66127], Tmin=(844.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.902,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.87562157494207 [kcal/mol] +Sf298: 78.36060699711652 [cal/(mol-K)] +O 13.87467225 10.74270343 10.74270343 +O 13.14864858 12.83350282 12.83350282 +O 9.94598982 10.68175693 10.68175693 +C 11.58148714 10.99086838 10.99086838 +C 12.93157234 11.64591834 11.64591834 +C 10.62329153 11.44597537 11.44597537 +H 11.17504652 11.36767317 11.36767317 +H 11.63755725 9.90538165 9.90538165 +H 10.58408793 12.54180213 12.54180213 +H 14.70007085 11.23760535 11.23760535 +""", +) + + +entry( + index = 37, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 38, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166885,0.0308569,-4.2564e-05,3.07068e-08,-8.96644e-12,-11931.2,-1.80368], Tmin=(298.15,'K'), Tmax=(796.19,'K')), NASAPolynomial(coeffs=[3.52065,0.014008,-1.08213e-05,4.12824e-09,-6.20946e-13,-12465.3,-17.2193], Tmin=(796.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-98.4551,'kJ/mol'), Cp0=(0.0384583,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.522511455080313 [kcal/mol] +Sf298: 13.325627346303165 [cal/(mol-K)] +40 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00349048 1.58626743 12.43829711 +Ir 2.75137613 1.56348744 12.47837364 +Ir 5.4872312 1.58373647 12.44681999 +Ir 1.37555151 3.95723908 12.42985449 +Ir 4.1364934 3.96522537 12.48422618 +Ir 6.84461944 3.97057967 12.46483521 +Ir 2.74446157 6.33213171 12.43917303 +Ir 5.49155466 6.33839513 12.445246 +Ir 8.22013004 6.34226331 12.45596779 +Ir -0.04633532 0.0243581 14.62431102 +Ir 2.74334447 0.00815926 14.76547351 +Ir 5.49905485 -0.00483855 14.65131664 +Ir 1.36734875 2.38524743 14.64865491 +Ir 4.12224659 2.36487663 14.65606388 +Ir 6.86898244 2.36365347 14.65122173 +Ir 2.73556362 4.75189868 14.64995159 +Ir 5.48985424 4.74444945 14.75349613 +Ir 8.28909306 4.72183952 14.62616228 +O 6.81393639 7.06599819 17.79456535 +N 5.8580092 5.37854057 16.6848401 +N 6.51046701 6.52197872 16.72625511 +H 5.64042378 4.99344664 17.60749417 +""", +) + + +entry( + index = 39, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348565 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 40, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.873061,0.0224045,-3.2474e-05,2.60676e-08,-8.44619e-12,-11799.3,2.87646], Tmin=(298.15,'K'), Tmax=(736.803,'K')), NASAPolynomial(coeffs=[3.27546,0.00936183,-5.92092e-06,2.04151e-09,-2.93835e-13,-12153.3,-7.9799], Tmin=(736.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-97.6992,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.428753867621708 [kcal/mol] +Sf298: 26.42644009534088 [cal/(mol-K)] +40 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00196747 1.59181543 12.44749162 +Ir 2.74465804 1.58693293 12.43773223 +Ir 5.49159924 1.59265594 12.44921931 +Ir 1.36031258 3.96048297 12.45230761 +Ir 4.1283754 3.96119189 12.45300241 +Ir 6.86033188 3.96126714 12.43155509 +Ir 2.74407177 6.34014041 12.43983147 +Ir 5.49430559 6.33697449 12.443425 +Ir 8.22639799 6.33583069 12.44493616 +Ir -0.0024726 -0.00357461 14.65725152 +Ir 2.74338656 0.03922524 14.64823357 +Ir 5.48851491 -0.00418721 14.65682909 +Ir 1.40342989 2.35665853 14.64728098 +Ir 4.08321949 2.35655294 14.64702415 +Ir 6.86073058 2.33660406 14.74842533 +Ir 2.74295045 4.75641195 14.65447105 +Ir 5.45595977 4.7754103 14.74430725 +Ir 8.26464973 4.77397637 14.74098415 +N 6.84739468 3.94366868 17.35283596 +C 6.84134793 3.897448 15.99910385 +H 6.95331383 3.10326712 17.90073167 +H 6.80883444 4.82801356 17.83772538 + + The two lowest frequencies, 0.0 and 76.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 41, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 42, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6835,0.0431889,-5.14312e-05,3.22511e-08,-8.16886e-12,-29758.8,9.59991], Tmin=(298.15,'K'), Tmax=(916.985,'K')), NASAPolynomial(coeffs=[2.59282,0.0201729,-1.37816e-05,4.87899e-09,-7.0632e-13,-30726.5,-15.398], Tmin=(916.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.663,'kJ/mol'), Cp0=(0.000228428,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.698056182348466 [kcal/mol] +Sf298: 10.26752359058657 [cal/(mol-K)] +42 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00156339 1.58306485 12.44382107 +Ir 2.75323195 1.58531474 12.46304479 +Ir 5.47569445 1.59782624 12.46205454 +Ir 1.37292841 3.95688037 12.44526652 +Ir 4.1234488 3.9581477 12.4577482 +Ir 6.84189576 3.97024407 12.4528666 +Ir 2.74857818 6.33993257 12.44350298 +Ir 5.49334994 6.32177103 12.46443574 +Ir 8.22809149 6.34060898 12.44555678 +Ir 0.00111862 0.00610584 14.65017639 +Ir 2.75814251 0.00084995 14.65437225 +Ir 5.49458001 -0.00523598 14.6527742 +Ir 1.37553039 2.37534855 14.64936425 +Ir 4.1169344 2.36906831 14.77860506 +Ir 6.90668301 2.35118368 14.63655305 +Ir 2.70706464 4.77452496 14.6372618 +Ir 5.4968709 4.75723349 14.86327278 +Ir 8.25069729 4.75639627 14.64806565 +O 5.86779744 4.6965853 17.73943181 +C 4.43944293 2.9318189 16.81620304 +C 5.28573303 4.14576229 16.66946092 +H 3.48004873 3.17608966 17.2863267 +H 4.93826346 2.14522955 17.39470141 +H 5.63648582 4.19628205 18.54401576 +""", +) + + +entry( + index = 43, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08252,0.031331,-4.2622e-05,3.5598e-08,-1.21591e-11,-24110.4,27.1568], Tmin=(298.15,'K'), Tmax=(718.432,'K')), NASAPolynomial(coeffs=[2.14849,0.0133416,-5.06192e-06,7.43987e-10,-3.04346e-14,-24574.7,12.6375], Tmin=(718.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.606,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.40800779191969 [kcal/mol] +Sf298: 57.08003898933742 [cal/(mol-K)] +O 11.97557354 10.40028669 10.40028669 +C 10.61675718 10.80560593 10.80560593 +H 10.38755903 10.9282802 10.9282802 +H 9.99244654 10.0086221 10.0086221 +H 10.37791486 11.73519676 11.73519676 +H 12.55642176 11.09069309 11.09069309 +""", +) + + +entry( + index = 44, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.31839,0.0360962,-4.77394e-05,3.4494e-08,-1.01362e-11,-28297.9,4.9106], Tmin=(298.15,'K'), Tmax=(799.374,'K')), NASAPolynomial(coeffs=[2.59265,0.0165253,-1.10145e-05,3.8653e-09,-5.5701e-13,-28923.2,-13.082], Tmin=(799.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.492,'kJ/mol'), Cp0=(0.000911657,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.540775682933734 [kcal/mol] +Sf298: 12.560874808017296 [cal/(mol-K)] +41 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00580144 1.58650181 12.44530542 +Ir 2.74614306 1.5902845 12.43454869 +Ir 5.48451581 1.59023371 12.43575371 +Ir 1.36210701 3.97557394 12.48377305 +Ir 4.12509236 3.97135125 12.45688056 +Ir 6.85237055 3.96277276 12.45193766 +Ir 2.7488902 6.33669136 12.4483166 +Ir 5.4896583 6.32316273 12.46396974 +Ir 8.22741171 6.33053398 12.45976729 +Ir -0.00059916 0.00933015 14.65525368 +Ir 2.7500619 0.04959958 14.63654284 +Ir 5.49564524 0.01335325 14.65018885 +Ir 1.38068333 2.37304972 14.65882449 +Ir 4.11944782 2.38142182 14.64921649 +Ir 6.86508419 2.33633461 14.63477431 +Ir 2.76696109 4.76445319 14.6573393 +Ir 5.51879165 4.75696645 14.80094853 +Ir 8.24117578 4.76063127 14.69034273 +O 7.54745284 4.71367138 16.94940747 +C 6.07082088 4.76516038 16.82866236 +H 5.77668193 5.70265901 17.29663655 +H 5.64838493 3.91254698 17.36097125 +H 7.79951978 3.80283778 17.17375654 +""", +) + + +entry( + index = 45, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846096,0.0257739,-3.53247e-05,2.9897e-08,-1.0382e-11,8547.68,25.8004], Tmin=(298.15,'K'), Tmax=(706.097,'K')), NASAPolynomial(coeffs=[1.72866,0.0111877,-4.33782e-06,6.39909e-10,-2.309e-14,8184.08,14.2747], Tmin=(706.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946327 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 46, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.396331,0.0207437,-2.95973e-05,2.56748e-08,-9.08244e-12,-16617.9,1.20114], Tmin=(298.15,'K'), Tmax=(685.523,'K')), NASAPolynomial(coeffs=[1.5816,0.00920261,-4.34406e-06,1.1162e-09,-1.26323e-13,-16889,-7.59443], Tmin=(685.523,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-138.012,'kJ/mol'), Cp0=(7.70184e-05,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.854194263802054 [kcal/mol] +Sf298: 7.987060272463373 [cal/(mol-K)] +40 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00199008 1.58566696 12.43931329 +Ir 2.74284063 1.58557767 12.43918519 +Ir 5.48877383 1.58809226 12.44805179 +Ir 1.37234724 3.95881832 12.4391581 +Ir 4.12551584 3.96599761 12.47167935 +Ir 6.85207166 3.96615022 12.47187755 +Ir 2.74745119 6.33566691 12.44815037 +Ir 5.48890987 6.32761988 12.47113974 +Ir 8.23007263 6.33562505 12.44805136 +Ir -0.01288516 0.01733861 14.65157137 +Ir 2.75892482 0.01724882 14.65181055 +Ir 5.48890276 -2.445e-05 14.65993604 +Ir 1.37271003 2.37675196 14.65697967 +Ir 4.10858435 2.35537722 14.65224158 +Ir 6.8699225 2.35524277 14.6521349 +Ir 2.72234583 4.75574475 14.65212751 +Ir 5.48888512 4.7534773 14.74142185 +Ir 8.2560614 4.75612289 14.65266219 +N 5.48917665 4.75833262 16.94113231 +H 6.30493233 4.25959617 17.28765294 +H 4.64966115 4.30245914 17.29000011 +H 5.51439543 5.71432801 17.28736815 +""", +) + + +entry( + index = 47, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01763,0.038206,-6.26638e-05,5.30316e-08,-1.74875e-11,1858.34,27.6968], Tmin=(298.15,'K'), Tmax=(747.58,'K')), NASAPolynomial(coeffs=[4.3922,0.0092613,-4.58938e-06,1.24493e-09,-1.70097e-13,1049.45,3.17111], Tmin=(747.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033157 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 48, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.39163,0.031488,-4.1603e-05,2.91723e-08,-8.25635e-12,-6837.75,4.42642], Tmin=(298.15,'K'), Tmax=(829.027,'K')), NASAPolynomial(coeffs=[2.26677,0.0138361,-9.66399e-06,3.48782e-09,-5.10852e-13,-7444.33,-12.5372], Tmin=(829.027,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-57.2369,'kJ/mol'), Cp0=(0.000431964,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.256461449544194 [kcal/mol] +Sf298: 8.496077042206645 [cal/(mol-K)] +40 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00400313 1.58682055 12.44669654 +Ir 2.74716138 1.58492175 12.43502346 +Ir 5.48560507 1.58728093 12.43945416 +Ir 1.36145196 3.97248429 12.48208954 +Ir 4.1244021 3.97067711 12.45871149 +Ir 6.85633206 3.96597288 12.45029585 +Ir 2.74597868 6.33438063 12.44721361 +Ir 5.48958861 6.31776328 12.45407287 +Ir 8.22954739 6.31622055 12.46607504 +Ir -0.0001064 0.00607372 14.65575883 +Ir 2.74236969 0.05455636 14.63047141 +Ir 5.49578763 0.01293574 14.65133153 +Ir 1.38088942 2.36797353 14.65171374 +Ir 4.11593083 2.37353149 14.64878724 +Ir 6.86248109 2.32635756 14.62841265 +Ir 2.76366562 4.76265796 14.65629424 +Ir 5.49094301 4.75553532 14.83036978 +Ir 8.2602226 4.75655376 14.75509573 +N 7.54384279 4.71526973 16.70578583 +C 6.24333991 4.70357074 16.67012247 +H 5.66842829 4.65955135 17.59933682 +H 8.06404677 4.67341489 17.57856954 +""", +) + + +entry( + index = 49, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.906607,0.030195,-3.07948e-05,1.81699e-08,-4.51453e-12,-7468.68,10.8966], Tmin=(298.15,'K'), Tmax=(916.101,'K')), NASAPolynomial(coeffs=[1.9763,0.0176073,-1.01843e-05,3.17126e-09,-4.21493e-13,-7996.89,-2.75917], Tmin=(916.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.9966,'kJ/mol'), Cp0=(8.31466,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.187248546303174 [kcal/mol] +Sf298: 26.854539414997454 [cal/(mol-K)] +42 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00149015 1.58627299 12.44406129 +Ir 2.74255537 1.58609526 12.44583624 +Ir 5.48866793 1.59125833 12.44416202 +Ir 1.37325279 3.96080299 12.45046075 +Ir 4.12917181 3.96810757 12.46167498 +Ir 6.85152824 3.96644864 12.45796368 +Ir 2.74978642 6.33517172 12.44698443 +Ir 5.4880374 6.32458288 12.46343432 +Ir 8.22739278 6.33409395 12.44576663 +Ir -0.0052214 0.00815421 14.64834993 +Ir 2.75345606 0.00940479 14.64980046 +Ir 5.4870545 0.00090197 14.65134955 +Ir 1.37071948 2.37516107 14.65791152 +Ir 4.11521805 2.36203221 14.64942301 +Ir 6.86555264 2.3639376 14.64745204 +Ir 2.73492441 4.75393597 14.64996534 +Ir 5.48905775 4.75097795 14.814888 +Ir 8.23990503 4.7559404 14.65044871 +N 4.25685337 4.90877211 17.6549579 +C 5.50517941 4.73482665 17.03178663 +H 6.18117744 5.54726783 17.28696654 +H 5.93368971 3.7680815 17.28338763 +H 3.82336836 5.81623456 17.54110879 +H 3.58750228 4.15785023 17.54019196 + + The two lowest frequencies, 0.0 and 76.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 50, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.554743,0.0143018,-2.39702e-05,1.872e-08,-5.61344e-12,-716.213,0.970572], Tmin=(298.15,'K'), Tmax=(810.938,'K')), NASAPolynomial(coeffs=[1.79318,0.00272071,-2.54873e-06,1.10983e-09,-1.84538e-13,-1097.02,-9.86477], Tmin=(810.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.04866,'kJ/mol'), Cp0=(6.79772e-23,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.8419269149887356 [kcal/mol] +Sf298: 2.308803584255624 [cal/(mol-K)] +37 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00599953 1.59419239 12.45399868 +Ir 2.74432573 1.58444432 12.41880338 +Ir 5.494595 1.59417093 12.45384806 +Ir 1.36060195 3.96123837 12.4538086 +Ir 4.12781923 3.96134974 12.45386101 +Ir 6.86069171 3.96102416 12.40596136 +Ir 2.74409501 6.33753279 12.44025995 +Ir 5.49404451 6.32756087 12.45396338 +Ir 8.2272823 6.32750323 12.45383509 +Ir 0.00142855 0.00083581 14.66244795 +Ir 2.74416578 0.05154381 14.6439691 +Ir 5.48635582 0.00123762 14.66244538 +Ir 1.41669456 2.35066339 14.64396876 +Ir 4.07194523 2.35089282 14.6440016 +Ir 6.86092653 2.31977703 14.72829716 +Ir 2.74414855 4.75068404 14.66243671 +Ir 5.43933063 4.78191848 14.72826 +Ir 8.28210807 4.78173958 14.72798284 +N 6.86078879 3.96116767 15.81243071 +""", +) + + +entry( + index = 51, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.840619,0.0139132,-2.09307e-05,1.46427e-08,-3.93061e-12,4722.76,2.33263], Tmin=(298.15,'K'), Tmax=(900.687,'K')), NASAPolynomial(coeffs=[1.61493,0.0030106,-2.77788e-06,1.2096e-09,-2.02946e-13,4280.31,-9.25773], Tmin=(900.687,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.9004,'kJ/mol'), Cp0=(9.0848e-27,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.801727671910214 [kcal/mol] +Sf298: 1.7522013917476644 [cal/(mol-K)] +37 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00587448 1.5941632 12.45259084 +Ir 2.74438441 1.58447153 12.42540502 +Ir 5.49449561 1.59411388 12.45257402 +Ir 1.3606689 3.96120049 12.45255199 +Ir 4.1277319 3.96129293 12.45256996 +Ir 6.86068167 3.96101834 12.41456451 +Ir 2.74404731 6.33751121 12.44561675 +Ir 5.49408268 6.32768639 12.45256093 +Ir 8.22728802 6.32758997 12.45257672 +Ir 0.00460388 0.00266599 14.66600184 +Ir 2.74416166 0.05122617 14.64512723 +Ir 5.4830415 0.00291278 14.66619084 +Ir 1.41642117 2.35082964 14.64513392 +Ir 4.07206696 2.35096746 14.64524275 +Ir 6.86077892 2.30168112 14.72643894 +Ir 2.74394618 4.74697336 14.66617884 +Ir 5.42360357 4.79081695 14.72640539 +Ir 8.29743664 4.79057132 14.72668208 +C 6.85971626 3.96053182 15.74017786 +""", +) + + +entry( + index = 52, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 53, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.197322,0.03422,-2.25443e-05,7.94265e-09,-1.18338e-12,-38446.3,8.65288], Tmin=(298.15,'K'), Tmax=(1301.26,'K')), NASAPolynomial(coeffs=[2.07052,0.0284599,-1.59023e-05,4.53867e-09,-5.29184e-13,-38933.7,-0.876865], Tmin=(1301.26,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-319.71,'kJ/mol'), Cp0=(8.37583,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.62965712883943 [kcal/mol] +Sf298: 37.83900941819671 [cal/(mol-K)] +45 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00288201 1.58456058 12.43854885 +Ir 2.74473749 1.58481188 12.43961074 +Ir 5.49077123 1.58525229 12.4480239 +Ir 1.37544575 3.95809789 12.43559397 +Ir 4.12614762 3.96451329 12.46705418 +Ir 6.85822326 3.96335695 12.46296199 +Ir 2.74693256 6.33657416 12.44686553 +Ir 5.49064407 6.33114742 12.46261345 +Ir 8.23338616 6.33638876 12.4466893 +Ir -0.00600479 0.01105907 14.64950736 +Ir 2.75636081 0.01091427 14.64811523 +Ir 5.49005088 -0.00187933 14.65823532 +Ir 1.37426682 2.37543641 14.65418379 +Ir 4.11436871 2.36168107 14.65156826 +Ir 6.86946921 2.36245202 14.6537547 +Ir 2.7316839 4.753426 14.6517225 +Ir 5.48538672 4.75294686 14.70336106 +Ir 8.25276086 4.75299384 14.65197345 +O 5.68835597 4.89331022 17.11455116 +C 4.82185862 4.1976407 18.06478954 +C 5.24915614 4.4932373 19.49200516 +H 3.82215666 4.57920752 17.85327526 +H 4.83566238 3.1254555 17.84612713 +H 5.23094967 5.5659988 19.68812915 +H 4.56751037 4.00185226 20.19038113 +H 6.25715709 4.11957663 19.69272758 +H 6.59633579 4.56700491 17.22182595 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 54, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.185335,0.023202,-2.53229e-05,1.46845e-08,-3.53709e-12,-26953.2,6.08648], Tmin=(298.15,'K'), Tmax=(910.794,'K')), NASAPolynomial(coeffs=[2.24977,0.0141354,-1.03909e-05,3.75487e-09,-5.37048e-13,-27329.2,-3.68032], Tmin=(910.794,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-224.27,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.79421319322397 [kcal/mol] +Sf298: 25.942431746510483 [cal/(mol-K)] +40 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00129583 1.59569461 12.44758285 +Ir 2.74476366 1.58572002 12.43648111 +Ir 5.49021364 1.59563594 12.44724559 +Ir 1.36625882 3.95996054 12.44815704 +Ir 4.12283831 3.9596268 12.44750857 +Ir 6.8609639 3.960727 12.42574406 +Ir 2.74451637 6.33902026 12.43903891 +Ir 5.49516167 6.33236912 12.4538679 +Ir 8.22712569 6.33282466 12.45360973 +Ir -0.00477757 0.00880947 14.65615797 +Ir 2.74494092 0.041873 14.64839011 +Ir 5.49464058 0.00935956 14.65616866 +Ir 1.40639825 2.3620199 14.64511209 +Ir 4.08316036 2.36175225 14.6450787 +Ir 6.86158228 2.34033224 14.74376314 +Ir 2.74521645 4.75859504 14.65546828 +Ir 5.44917451 4.7819734 14.73269166 +Ir 8.27288298 4.78208029 14.73188614 +O 6.93662779 3.10418583 18.16765788 +C 6.87727753 4.0769021 17.43884104 +C 6.86139182 3.98104327 15.94988451 +H 6.83412536 5.11156974 17.83030642 + + The two lowest frequencies, 15.5 and 68.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 55, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 56, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89896,0.0473283,-3.80246e-05,1.95473e-08,-4.67486e-12,-10655,37.0402], Tmin=(298.15,'K'), Tmax=(899.138,'K')), NASAPolynomial(coeffs=[-0.18963,0.0352754,-1.79171e-05,4.63861e-09,-5.29589e-13,-11142.2,24.2573], Tmin=(899.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.9359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.308662461918424 [kcal/mol] +Sf298: 65.78298739922161 [cal/(mol-K)] +C 11.8865754 11.91846631 11.91846631 +C 13.23887293 11.25455824 11.25455824 +C 10.74033938 10.90742673 10.90742673 +H 11.67706211 12.65609224 12.65609224 +H 11.93875566 12.47664992 12.47664992 +H 13.48451869 10.53217436 10.53217436 +H 13.22468399 10.7171393 10.7171393 +H 14.046015 11.98866593 11.98866593 +H 10.63534008 10.36661205 10.36661205 +H 9.78564264 11.39428633 11.39428633 +H 10.92005056 10.16825746 10.16825746 +""", +) + + +entry( + index = 57, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.667308,0.0372008,-2.62061e-05,1.0206e-08,-1.74997e-12,-10467.2,11.7109], Tmin=(298.15,'K'), Tmax=(1053.33,'K')), NASAPolynomial(coeffs=[0.557236,0.0325508,-1.95844e-05,6.01522e-09,-7.55345e-13,-10725.2,5.73955], Tmin=(1053.33,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-87.6104,'kJ/mol'), Cp0=(8.41013,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.334252492297416 [kcal/mol] +Sf298: 35.606838017519244 [cal/(mol-K)] +45 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00097313 1.58094326 12.44493577 +Ir 2.73993682 1.58082061 12.44582882 +Ir 5.48713678 1.5878021 12.44196873 +Ir 1.37042757 3.95360337 12.44166277 +Ir 4.13357653 3.96603665 12.4606484 +Ir 6.83955546 3.96691203 12.46226047 +Ir 2.74955026 6.33214598 12.44437575 +Ir 5.48727919 6.30720866 12.467092 +Ir 8.22455926 6.33196213 12.44490281 +Ir -0.01416435 0.0074158 14.64967264 +Ir 2.75369532 0.00452251 14.65083254 +Ir 5.48559397 -0.00305271 14.65254724 +Ir 1.36867263 2.37200091 14.65181285 +Ir 4.11112498 2.35403049 14.64871674 +Ir 6.86066258 2.3564645 14.64936076 +Ir 2.72153576 4.75183204 14.63897708 +Ir 5.48006566 4.74859294 15.04025783 +Ir 8.2467568 4.75255163 14.64178184 +C 6.68096241 4.70708812 17.8058385 +C 4.19507446 4.7296337 17.77218255 +C 5.4500066 4.73802612 16.93975251 +H 6.62587616 5.50538188 18.55718824 +H 7.61543372 4.7978997 17.25618359 +H 6.69319874 3.75583231 18.35528833 +H 4.20212081 3.84208411 18.41917413 +H 3.27210656 4.72816574 17.19434492 +H 4.19321 5.60494159 18.43528808 + + The two lowest frequencies, 0.0 and 39.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 58, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47949,0.0630454,-7.13743e-05,4.66455e-08,-1.26685e-11,267.553,38.7566], Tmin=(298.15,'K'), Tmax=(862.69,'K')), NASAPolynomial(coeffs=[3.12409,0.0324252,-1.81305e-05,5.49764e-09,-7.43603e-13,-871.754,7.87381], Tmin=(862.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.823164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.953803516682986 [kcal/mol] +Sf298: 69.4299249971454 [cal/(mol-K)] +N 11.20769735 11.1556452 11.1556452 +C 10.71484538 10.64240185 10.64240185 +C 11.736973 11.02349927 11.02349927 +C 13.01983325 11.28310607 11.28310607 +H 10.26924825 9.66788433 9.66788433 +H 11.16810375 10.58418401 10.58418401 +H 9.90130298 11.37375085 11.37375085 +H 11.88954557 11.1921793 11.1921793 +H 10.44768845 10.52777349 10.52777349 +H 13.74374994 11.55534446 11.55534446 +H 13.36093864 11.24796117 11.24796117 +""", +) + + +entry( + index = 59, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.792138,0.0198047,-2.24288e-05,1.61106e-08,-5.00359e-12,-5550.4,3.3796], Tmin=(298.15,'K'), Tmax=(745.66,'K')), NASAPolynomial(coeffs=[0.685417,0.0118799,-6.48989e-06,1.86268e-09,-2.27503e-13,-5770.79,-3.31537], Tmin=(745.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-46.3342,'kJ/mol'), Cp0=(0.00061601,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.08613143172612 [kcal/mol] +Sf298: 7.7597890986147995 [cal/(mol-K)] +40 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.0001179 1.5846212 12.44414266 +Ir 2.74433444 1.58447225 12.44421567 +Ir 5.48885109 1.59103177 12.44351069 +Ir 1.37205217 3.96105592 12.44426651 +Ir 4.12854527 3.96845177 12.46447652 +Ir 6.84803755 3.968344 12.46488354 +Ir 2.74960997 6.33445257 12.44363233 +Ir 5.48897206 6.32289462 12.4648785 +Ir 8.22721981 6.33481005 12.44365534 +Ir -0.009112 0.01204094 14.64535775 +Ir 2.75291471 0.00869619 14.64817272 +Ir 5.48843618 0.00012442 14.65173948 +Ir 1.37217913 2.37690781 14.65374184 +Ir 4.11018861 2.36086834 14.64535368 +Ir 6.8655364 2.36379971 14.64764039 +Ir 2.73167018 4.75600615 14.64776448 +Ir 5.48782921 4.75017586 14.80312535 +Ir 8.24901766 4.75614526 14.64586497 +C 5.4843261 4.74123169 16.9397724 +H 6.51337574 4.74266659 17.29767779 +H 4.97048542 3.84998306 17.29976989 +H 4.96836835 5.63228195 17.29679549 +""", +) + + +entry( + index = 60, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 61, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 62, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 63, + label = "1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.177052,0.0201145,-1.59268e-05,7.29298e-09,-1.48291e-12,-6293.71,6.51077], Tmin=(298.15,'K'), Tmax=(966.193,'K')), NASAPolynomial(coeffs=[1.11194,0.0162442,-9.9184e-06,3.14736e-09,-4.10272e-13,-6474.38,2.03258], Tmin=(966.193,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-52.5794,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.879236591787883 [kcal/mol] +Sf298: 25.57099793862742 [cal/(mol-K)] +41 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01011573 1.59229065 12.47073459 +Ir 2.74529487 1.58199778 12.43583845 +Ir 5.50246163 1.59333489 12.47324247 +Ir 1.36935232 3.95981539 12.44648605 +Ir 4.12068221 3.96018062 12.44538657 +Ir 6.86268416 3.94797531 12.46939284 +Ir 2.74628078 6.3423899 12.44731338 +Ir 5.49080389 6.33835402 12.44019729 +Ir 8.23274222 6.33955533 12.44052006 +Ir 0.01105616 -0.01876536 14.65058598 +Ir 2.74558074 0.00141175 14.65626674 +Ir 5.48009744 -0.02275812 14.64768928 +Ir 1.39672386 2.38128954 14.64914298 +Ir 4.09248579 2.38087053 14.64539026 +Ir 6.85244405 2.37497149 14.80370481 +Ir 2.74437084 4.75352575 14.65846017 +Ir 5.47530697 4.77404964 14.64570289 +Ir 8.24792887 4.76992733 14.65037472 +N 6.91668799 2.3971907 16.86715309 +C 6.0162202 2.28287034 17.77672679 +H 6.28832254 2.33615148 18.82689712 +H 4.97998681 2.13694324 17.49555874 +H 7.8609689 2.53207093 17.2241655 + + The two lowest frequencies, 59.4 and 97.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 64, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 65, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.282993,0.0251466,-2.99313e-05,2.08549e-08,-6.0867e-12,-18389.6,6.27481], Tmin=(298.15,'K'), Tmax=(789.821,'K')), NASAPolynomial(coeffs=[2.49334,0.0139525,-8.67203e-06,2.91056e-09,-4.06855e-13,-18738.8,-3.86731], Tmin=(789.821,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-152.904,'kJ/mol'), Cp0=(8.31506,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.60617338612944 [kcal/mol] +Sf298: 28.265406039171083 [cal/(mol-K)] +41 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00880504 1.58972505 12.46911298 +Ir 2.74472628 1.58304635 12.43903971 +Ir 5.49831913 1.58979318 12.46774143 +Ir 1.36929101 3.95951509 12.44695662 +Ir 4.12080082 3.95844565 12.44761604 +Ir 6.86122375 3.94999526 12.46754438 +Ir 2.74409208 6.34067463 12.44694379 +Ir 5.49018002 6.33796492 12.43909349 +Ir 8.23236503 6.33793347 12.43422995 +Ir 0.00970521 -0.02021411 14.64650639 +Ir 2.74767155 -0.00184016 14.6548968 +Ir 5.47906395 -0.02183426 14.64985956 +Ir 1.39484827 2.37875337 14.64668333 +Ir 4.09720056 2.37801877 14.65069518 +Ir 6.87320747 2.36959637 14.74401526 +Ir 2.74796451 4.75078642 14.65672909 +Ir 5.47782631 4.76945035 14.65043387 +Ir 8.24768348 4.77287066 14.64984693 +O 7.81994156 1.82644012 17.65565232 +N 6.73581695 2.45168911 16.90624087 +H 6.69881299 3.43838851 17.1683917 +H 5.86264375 1.99192814 17.17019752 +H 7.5902099 1.94886533 18.59401887 + + The two lowest frequencies, 0.0 and 74.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 66, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7974,0.0554788,-5.73352e-05,3.74311e-08,-1.06944e-11,1880.69,37.4128], Tmin=(298.15,'K'), Tmax=(808.099,'K')), NASAPolynomial(coeffs=[1.53783,0.0340243,-1.75196e-05,4.59088e-09,-5.3684e-13,1179.88,17.4206], Tmin=(808.099,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.10754861811227 [kcal/mol] +Sf298: 71.08574480743712 [cal/(mol-K)] +N 12.86375378 10.86038145 10.86038145 +C 10.55439817 11.59993252 11.59993252 +C 14.25568547 11.02329322 11.02329322 +C 12.00706626 11.68332735 11.68332735 +H 10.36372057 10.73464422 10.73464422 +H 10.24219184 12.5082063 12.5082063 +H 9.94149393 11.5350134 11.5350134 +H 14.86803915 11.13268602 11.13268602 +H 14.59342761 10.11503024 10.11503024 +H 14.43393757 11.88542327 11.88542327 +H 12.29784021 12.50652672 12.50652672 +""", +) + + +entry( + index = 67, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.494152,0.0231285,-2.84393e-05,2.03429e-08,-6.14521e-12,-2179.47,0.427581], Tmin=(298.15,'K'), Tmax=(758.855,'K')), NASAPolynomial(coeffs=[1.40936,0.0130952,-8.60744e-06,2.92079e-09,-4.05778e-13,-2468.38,-8.23057], Tmin=(758.855,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.9905,'kJ/mol'), Cp0=(9.02688e-08,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0074986857092885 [kcal/mol] +Sf298: 6.7748048667377105 [cal/(mol-K)] +40 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02253823 1.58750868 12.47808175 +Ir 2.73728261 1.58042638 12.4350746 +Ir 5.49496999 1.59020742 12.45235732 +Ir 1.36955231 3.95567541 12.44161618 +Ir 4.12459788 3.96374536 12.45232409 +Ir 6.85696104 3.95892449 12.43751845 +Ir 2.74335374 6.33717265 12.4445505 +Ir 5.47991958 6.31678488 12.47797601 +Ir 8.22688533 6.33815172 12.44163463 +Ir -0.0126116 -0.00718533 14.65803247 +Ir 2.74333235 0.00201979 14.65095286 +Ir 5.48253304 -0.00443086 14.65499005 +Ir 1.37337252 2.37492999 14.65099644 +Ir 4.04508598 2.33549228 14.63250689 +Ir 6.86726788 2.38234341 14.76535191 +Ir 2.73734384 4.75035784 14.65498106 +Ir 5.49661625 4.7562884 14.76474331 +Ir 8.29480898 4.78908292 14.63359704 +N 6.14038266 3.54587922 16.2747482 +C 6.16485323 3.56179314 17.5508406 +H 5.70953773 4.38373604 18.09959144 +H 6.64844973 2.75766652 18.10216362 +""", +) + + +entry( + index = 68, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9148,0.0796302,-8.10205e-05,4.71963e-08,-1.16329e-11,-59963,47.1949], Tmin=(298.15,'K'), Tmax=(920.326,'K')), NASAPolynomial(coeffs=[2.60593,0.0469448,-2.77509e-05,8.61095e-09,-1.15202e-12,-61347.3,11.5357], Tmin=(920.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788105 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 69, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.78727,0.041884,-5.00196e-05,3.28081e-08,-8.91007e-12,-4930.34,5.66469], Tmin=(298.15,'K'), Tmax=(839.937,'K')), NASAPolynomial(coeffs=[2.25505,0.022633,-1.56397e-05,5.51994e-09,-7.87833e-13,-5609.39,-13.132], Tmin=(839.937,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.4721,'kJ/mol'), Cp0=(1.02803e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.9169428245647415 [kcal/mol] +Sf298: 11.95253058474934 [cal/(mol-K)] +42 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00083493 1.59077032 12.44924166 +Ir 2.74632094 1.58251572 12.43683419 +Ir 5.49081659 1.59106911 12.44812651 +Ir 1.3661439 3.95593569 12.44950926 +Ir 4.12648489 3.95619561 12.44810169 +Ir 6.86181765 3.95954559 12.42810858 +Ir 2.74597073 6.33553963 12.43930559 +Ir 5.49675197 6.33013361 12.44764368 +Ir 8.22748134 6.33023883 12.44868154 +Ir 0.00256847 -0.00789445 14.65612885 +Ir 2.74687322 0.03424382 14.64556795 +Ir 5.49328176 -0.00591211 14.65551874 +Ir 1.40807524 2.35406201 14.64699467 +Ir 4.08622427 2.35399164 14.64558621 +Ir 6.86457748 2.32900111 14.73964176 +Ir 2.75008637 4.75173311 14.65594294 +Ir 5.46297621 4.76628079 14.74253723 +Ir 8.27233244 4.76748925 14.74120809 +C 6.95859706 3.89743884 17.42543335 +C 6.10760712 4.48997599 18.28264665 +C 6.85629223 3.95379024 15.97772659 +H 7.8001795 3.32420319 17.81023637 +H 5.26001305 5.06857889 17.93621711 +H 6.25305024 4.39833704 19.35150319 +""", +) + + +entry( + index = 70, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84282,0.049596,-5.12889e-05,2.76239e-08,-5.9994e-12,-695.63,13.8815], Tmin=(298.15,'K'), Tmax=(1065.39,'K')), NASAPolynomial(coeffs=[3.02735,0.0238366,-1.507e-05,4.99051e-09,-6.95483e-13,-2161.47,-19.7075], Tmin=(1065.39,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.97482,'kJ/mol'), Cp0=(2.85356e-08,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.0783284526825521 [kcal/mol] +Sf298: 9.384986892200432 [cal/(mol-K)] +43 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0075163 1.59541625 12.45521362 +Ir 2.75281692 1.56822377 12.45464574 +Ir 5.49841491 1.58458658 12.45113146 +Ir 1.37267355 3.95031279 12.43383099 +Ir 4.11218441 3.93750542 12.43001123 +Ir 6.8555812 3.96378971 12.47099307 +Ir 2.74602276 6.33758704 12.44314503 +Ir 5.49983098 6.33492743 12.45846229 +Ir 8.21788048 6.3396997 12.46679623 +Ir -0.05129417 0.05921686 14.63672949 +Ir 2.76071005 -0.08793478 14.84631754 +Ir 5.49930269 0.02462934 14.65871896 +Ir 1.4388848 2.32671419 14.62407815 +Ir 4.14362039 2.36856491 14.64927426 +Ir 6.87505515 2.4803579 14.85078413 +Ir 2.76446608 4.74912373 14.63673263 +Ir 5.38569459 4.81306321 14.70449756 +Ir 8.36898015 4.72520764 14.70084003 +C 6.8988773 4.74142034 17.21111836 +C 7.67576236 3.73302699 16.37582452 +C 6.11843355 5.74729756 16.3813732 +H 6.18548006 4.2192706 17.87087752 +H 7.60604462 5.25535638 17.88159205 +H 8.38235011 3.16305669 16.98434329 +H 5.42868656 6.33183914 16.995332 +""", +) + + +entry( + index = 71, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 72, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.640113,0.0368892,-4.70088e-05,3.07113e-08,-8.08569e-12,-89484.2,9.936], Tmin=(298.15,'K'), Tmax=(873.439,'K')), NASAPolynomial(coeffs=[3.61835,0.0173873,-1.35172e-05,5.14846e-09,-7.69e-13,-90228.1,-10.0324], Tmin=(873.439,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-744.496,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -175.6589915463932 [kcal/mol] +Sf298: 30.702139874996348 [cal/(mol-K)] +41 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00301783 1.58641404 12.43429474 +Ir 2.74838697 1.56714483 12.47389105 +Ir 5.4879311 1.58519313 12.44689361 +Ir 1.37590228 3.95929722 12.42614429 +Ir 4.13405775 3.96685747 12.47445123 +Ir 6.85058576 3.9691888 12.46606255 +Ir 2.744318 6.33447326 12.43424704 +Ir 5.48919933 6.33736872 12.46516546 +Ir 8.22092144 6.3429208 12.46595794 +Ir -0.03856512 0.02278731 14.63158431 +Ir 2.74922566 -0.00067005 14.71443158 +Ir 5.50564084 -0.00136581 14.64937779 +Ir 1.36568226 2.38738382 14.64755959 +Ir 4.12320081 2.37317815 14.64659053 +Ir 6.87108363 2.36306612 14.64927333 +Ir 2.73215787 4.75432041 14.64759557 +Ir 5.49197998 4.7501149 14.71488158 +Ir 8.27888704 4.7272226 14.63500928 +O 6.13579207 5.91973392 18.7552058 +O 5.60170396 4.94002568 16.85566618 +O 6.74706169 6.93084696 16.85606409 +C 6.16427302 5.93486976 17.40507447 +H 6.59088052 6.71703869 19.06762509 + + The two lowest frequencies, 70.5 and 97.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 73, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00548,0.0841365,-8.12177e-05,4.6931e-08,-1.17893e-11,-32923.1,48.991], Tmin=(298.15,'K'), Tmax=(894.893,'K')), NASAPolynomial(coeffs=[1.84693,0.0535072,-2.98769e-05,8.68336e-09,-1.10422e-12,-34149.5,16.6932], Tmin=(894.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.97,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00396465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.216092274980376 [kcal/mol] +Sf298: 84.12150070480659 [cal/(mol-K)] +O 13.65829433 12.00822649 12.00822649 +C 14.26749993 10.98756337 10.98756337 +C 11.94639586 12.07657349 12.07657349 +C 15.63722749 10.6376864 10.6376864 +C 10.87898609 11.11501506 11.11501506 +C 13.33394039 11.72426216 11.72426216 +H 13.73907979 10.08610114 10.08610114 +H 14.36222681 11.60816413 11.60816413 +H 11.94071184 12.05150009 12.05150009 +H 11.72080104 13.09677278 13.09677278 +H 16.23434147 10.09922138 10.09922138 +H 15.53843774 10.01159899 10.01159899 +H 16.1796011 11.53727688 11.53727688 +H 10.87733698 11.13438124 11.13438124 +H 11.06576426 10.08837461 10.08837461 +H 9.8873282 11.40299413 11.40299413 +""", +) + + +entry( + index = 74, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.940985,0.0369802,-3.7261e-05,2.14518e-08,-5.27628e-12,-33518.6,12.1119], Tmin=(298.15,'K'), Tmax=(890.615,'K')), NASAPolynomial(coeffs=[1.93582,0.0240596,-1.54996e-05,5.16227e-09,-7.03687e-13,-34031,-1.43379], Tmin=(890.615,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.449,'kJ/mol'), Cp0=(8.37109,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.47671877018234 [kcal/mol] +Sf298: 32.382470781565914 [cal/(mol-K)] +43 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00107716 1.58477736 12.44633555 +Ir 2.74181614 1.58434888 12.44449543 +Ir 5.48723033 1.59112635 12.44265781 +Ir 1.37043947 3.95956173 12.4441864 +Ir 4.13464328 3.97139627 12.4625511 +Ir 6.84378202 3.96925518 12.45873326 +Ir 2.74875579 6.33619146 12.44383972 +Ir 5.48679801 6.31469822 12.46397098 +Ir 8.22617771 6.33482782 12.44471783 +Ir -0.01379323 0.01246553 14.64969197 +Ir 2.75485848 0.01660148 14.64666257 +Ir 5.48693635 0.00281234 14.65330114 +Ir 1.37089804 2.37862154 14.65351756 +Ir 4.10983766 2.36252317 14.64829564 +Ir 6.86454006 2.36019656 14.64641828 +Ir 2.72468691 4.7582755 14.64097805 +Ir 5.49150199 4.75640976 14.9682383 +Ir 8.25115047 4.75746833 14.64285669 +O 6.75082832 4.77945026 17.51250019 +C 4.39482565 4.70802468 17.83036153 +C 5.56005759 4.75474777 16.87518177 +H 3.43757522 4.77803606 17.32024055 +H 4.42596829 3.7596086 18.38224541 +H 4.47438162 5.53037653 18.55273349 +H 6.63318975 4.77623758 18.47986914 + + The two lowest frequencies, 0.0 and 52.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 75, + label = "1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267144,0.0351791,-3.85288e-05,2.48664e-08,-6.87634e-12,-56157,8.73684], Tmin=(298.15,'K'), Tmax=(807.24,'K')), NASAPolynomial(coeffs=[2.90179,0.0221241,-1.42704e-05,4.83245e-09,-6.71934e-13,-56582.3,-3.40966], Tmin=(807.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-466.833,'kJ/mol'), Cp0=(9.33212,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.91763400198376 [kcal/mol] +Sf298: 38.228276851996284 [cal/(mol-K)] +43 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00268747 1.58388311 12.43856272 +Ir 2.7448884 1.58385006 12.43867233 +Ir 5.4904808 1.58332943 12.44704497 +Ir 1.37374837 3.95776681 12.44102173 +Ir 4.12460709 3.96365789 12.46419267 +Ir 6.85697991 3.96198234 12.46281775 +Ir 2.7469184 6.33547156 12.4478416 +Ir 5.48937763 6.33076994 12.46147074 +Ir 8.23365692 6.33540247 12.44781671 +Ir -0.0056679 0.00534958 14.65530188 +Ir 2.75558534 0.00725999 14.65104626 +Ir 5.49163416 -0.0050261 14.65868343 +Ir 1.37510324 2.37183883 14.6550739 +Ir 4.11258586 2.35909119 14.65032911 +Ir 6.87087796 2.3591241 14.65163125 +Ir 2.73494081 4.75220877 14.65428241 +Ir 5.49431002 4.74108062 14.70020553 +Ir 8.2491961 4.75101851 14.65132135 +O 5.62223813 4.90868487 17.20327982 +O 5.50369371 4.12696865 19.42897776 +C 5.10864392 3.88994033 18.10405061 +H 4.02077488 3.82660887 18.00281707 +H 5.5866144 2.96952624 17.77784302 +H 5.12566502 5.73298898 17.33069568 +H 4.86113665 4.69806578 19.86753691 + + The two lowest frequencies, 0.0 and 14.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 76, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43079,0.0252275,-3.5349e-05,2.53353e-08,-7.10092e-12,-8320.59,4.43215], Tmin=(298.15,'K'), Tmax=(865.798,'K')), NASAPolynomial(coeffs=[2.41625,0.00745363,-4.55501e-06,1.62329e-09,-2.5389e-13,-8986.72,-13.5732], Tmin=(865.798,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-69.7607,'kJ/mol'), Cp0=(1.74065e-10,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.683076193629937 [kcal/mol] +Sf298: 4.845817418678375 [cal/(mol-K)] +39 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02474093 1.58775171 12.48484414 +Ir 2.73182581 1.5772004 12.42735912 +Ir 5.4956067 1.58994097 12.45522442 +Ir 1.37224991 3.95466907 12.43824976 +Ir 4.12476501 3.96434762 12.45522791 +Ir 6.85688228 3.95880225 12.44565781 +Ir 2.74391718 6.33742708 12.44756839 +Ir 5.47909585 6.31451398 12.48487357 +Ir 8.22739377 6.34091658 12.43823877 +Ir -0.01112221 -0.00644748 14.65879369 +Ir 2.74628189 0.00320606 14.65208777 +Ir 5.48529643 0.00077632 14.65663298 +Ir 1.37594994 2.37673439 14.6520814 +Ir 4.04523899 2.33551303 14.61776483 +Ir 6.86737428 2.39798356 14.76136619 +Ir 2.74337672 4.7499881 14.65664427 +Ir 5.51048903 4.74823145 14.76142316 +Ir 8.30197912 4.79311723 14.62283544 +N 6.15725707 3.55474765 16.38827141 +H 5.43714366 3.13894029 16.97118412 +H 6.87543725 3.96933003 16.97479466 +""", +) + + +entry( + index = 77, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32249,0.0245226,-3.34043e-05,2.38415e-08,-6.75222e-12,-1266.45,4.38713], Tmin=(298.15,'K'), Tmax=(848.902,'K')), NASAPolynomial(coeffs=[2.04207,0.00866607,-5.38096e-06,1.83005e-09,-2.68733e-13,-1837.58,-11.2932], Tmin=(848.902,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.033,'kJ/mol'), Cp0=(2.64852e-05,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.6345408237852328 [kcal/mol] +Sf298: 5.711849934530124 [cal/(mol-K)] +39 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00120904 1.58146126 12.44761725 +Ir 2.74372098 1.58408847 12.43959386 +Ir 5.49997267 1.59365835 12.45664266 +Ir 1.36931103 3.95530795 12.44659737 +Ir 4.13013192 3.96628767 12.45664081 +Ir 6.85057548 3.95518273 12.45921432 +Ir 2.74673954 6.33906169 12.4437288 +Ir 5.48540407 6.33807174 12.44761359 +Ir 8.22647444 6.33805205 12.44659834 +Ir -0.00637904 -0.00368596 14.65053442 +Ir 2.73493001 -0.00858447 14.64803664 +Ir 5.48891958 -0.00130728 14.65447391 +Ir 1.36003072 2.37280487 14.64803431 +Ir 4.05613039 2.34180561 14.62719112 +Ir 6.84861677 2.38746709 14.78545313 +Ir 2.74332765 4.75419642 14.65447241 +Ir 5.49191195 4.7373463 14.78544971 +Ir 8.28732863 4.7846924 14.63510765 +C 6.16133312 3.5572502 16.36863052 +H 5.3879185 3.11072337 16.99708435 +H 6.94434627 4.0093193 16.98139999 +""", +) + + +entry( + index = 78, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.48,0.0130256,-2.1668e-05,1.75833e-08,-5.45618e-12,-26080.9,5.01641], Tmin=(298.15,'K'), Tmax=(795.642,'K')), NASAPolynomial(coeffs=[2.63312,0.00220134,-1.26179e-06,4.85412e-10,-8.39628e-14,-26423.6,-4.87896], Tmin=(795.642,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-216.947,'kJ/mol'), Cp0=(8.3145,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.710642104661865 [kcal/mol] +Sf298: 21.49143777800068 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00338349 1.58298345 12.43626271 +Ir 2.74180694 1.58306032 12.43474913 +Ir 5.48885863 1.58793808 12.44594316 +Ir 1.3723151 3.95865584 12.43501781 +Ir 4.13123789 3.96649607 12.47473467 +Ir 6.84778956 3.96606024 12.47377744 +Ir 2.7481572 6.33485864 12.44478888 +Ir 5.48925265 6.30923703 12.48641384 +Ir 8.22964269 6.33478694 12.44563542 +Ir -0.01785114 0.02279774 14.64669818 +Ir 2.76450044 0.02358327 14.64613885 +Ir 5.48898044 0.00110988 14.65576505 +Ir 1.37281276 2.37850302 14.65085304 +Ir 4.10647892 2.35196259 14.64767926 +Ir 6.87346342 2.35229319 14.6457265 +Ir 2.71671678 4.75462876 14.64707416 +Ir 5.48104239 4.76675196 14.75769281 +Ir 8.26033468 4.75382499 14.64471445 +O 5.56867823 4.73683177 16.75101684 +H 4.67200585 4.79997078 17.11672881 + + The two lowest frequencies, 92.5 and 99.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 79, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.777097,0.0117655,-1.77291e-05,1.40816e-08,-4.4976e-12,-38561.8,3.28684], Tmin=(298.15,'K'), Tmax=(745.09,'K')), NASAPolynomial(coeffs=[2.11018,0.00460876,-3.32095e-06,1.18975e-09,-1.71896e-13,-38760.5,-2.75221], Tmin=(745.09,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.518,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.39177009066516 [kcal/mol] +Sf298: 20.96165377275383 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00030909 1.58416373 12.44398142 +Ir 2.74470452 1.5840989 12.44398614 +Ir 5.48845203 1.58983738 12.44356035 +Ir 1.37208242 3.96119233 12.44388583 +Ir 4.13228582 3.96995962 12.45987418 +Ir 6.84465524 3.97020495 12.46027002 +Ir 2.74891963 6.33457495 12.44370539 +Ir 5.4887107 6.3194106 12.45965368 +Ir 8.22800323 6.33460957 12.44357316 +Ir -0.01404266 0.01829003 14.64463809 +Ir 2.75912658 0.01827746 14.64475327 +Ir 5.48852584 -0.00026421 14.65177741 +Ir 1.37237164 2.37652226 14.65103774 +Ir 4.10749908 2.35391319 14.64469972 +Ir 6.87024917 2.35392254 14.64469546 +Ir 2.72095889 4.75535043 14.64484881 +Ir 5.48873928 4.75294079 14.90643668 +Ir 8.25699897 4.75560741 14.6449889 +O 5.48579446 4.75736953 17.9103649 +C 5.48620143 4.75711169 16.75063463 + + The two lowest frequencies, 7.5 and 85.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 80, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59998,0.0515445,-5.20763e-05,2.85829e-08,-6.49432e-12,122.999,14.2424], Tmin=(298.15,'K'), Tmax=(992.155,'K')), NASAPolynomial(coeffs=[1.88708,0.0294185,-1.86185e-05,6.09704e-09,-8.2734e-13,-965.597,-12.1853], Tmin=(992.155,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.853941,'kJ/mol'), Cp0=(0.009641,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.8536832255609637 [kcal/mol] +Sf298: 13.95069989344335 [cal/(mol-K)] +44 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00242858 1.57416365 12.44872569 +Ir 2.7465232 1.57243542 12.45043159 +Ir 5.48382169 1.58309609 12.4391887 +Ir 1.37154537 3.95195795 12.43719368 +Ir 4.13212939 3.95925954 12.47149564 +Ir 6.83887282 3.9677546 12.45901216 +Ir 2.74464352 6.32470804 12.44293862 +Ir 5.49993944 6.31843762 12.46040812 +Ir 8.21394416 6.33198766 12.44807226 +Ir -0.06135319 -0.00436138 14.62933164 +Ir 2.74986895 -0.01981043 14.77306353 +Ir 5.47570518 -0.00394106 14.651269 +Ir 1.37092161 2.3768264 14.6426143 +Ir 4.10603993 2.34714168 14.65245724 +Ir 6.86521993 2.35523988 14.63756184 +Ir 2.72899686 4.74056884 14.65446958 +Ir 5.4688725 4.72618031 15.01931284 +Ir 8.28182156 4.71984539 14.63056211 +C 6.56678872 5.35946318 17.48949111 +C 5.68581506 4.17653268 17.10106487 +C 6.01938566 6.30030397 16.42274661 +H 7.62586939 5.13341397 17.33688948 +H 6.42492831 5.73019017 18.51197281 +H 4.69563154 4.21704576 17.5534404 +H 6.12670063 3.1881306 17.22875327 +H 5.17886361 6.87890835 16.83445655 +""", +) + + +entry( + index = 81, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8327,0.0320883,-4.04199e-05,2.6697e-08,-7.09284e-12,-5266.51,5.72731], Tmin=(298.15,'K'), Tmax=(882.059,'K')), NASAPolynomial(coeffs=[2.15525,0.014003,-9.66383e-06,3.45063e-09,-5.03996e-13,-5970.01,-13.0117], Tmin=(882.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.5499,'kJ/mol'), Cp0=(7.91153e-11,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.330176744601745 [kcal/mol] +Sf298: 6.508745730245501 [cal/(mol-K)] +40 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00672913 1.57986024 12.43624679 +Ir 2.75413813 1.58919009 12.47933455 +Ir 5.49464611 1.59429997 12.45476449 +Ir 1.37337265 3.95253539 12.44660474 +Ir 4.12850093 3.96058073 12.45459039 +Ir 6.8551068 3.95701651 12.44643268 +Ir 2.74663061 6.3379974 12.44018962 +Ir 5.48889141 6.34449892 12.43668492 +Ir 8.22671091 6.34169839 12.44605385 +Ir -0.01130178 -0.00756178 14.64483554 +Ir 2.72551602 -0.034654 14.64909153 +Ir 5.48323178 -0.04194891 14.64776926 +Ir 1.33300444 2.37505698 14.64950222 +Ir 4.04127844 2.33272781 14.77423249 +Ir 6.87713344 2.36061319 14.76035104 +Ir 2.70649207 4.76799858 14.64765333 +Ir 5.48319645 4.77480669 14.76075631 +Ir 8.2684435 4.77239535 14.65210677 +C 4.63401436 2.66976646 16.93038846 +C 5.55477237 3.20561913 16.00488017 +H 3.94667096 3.33126345 17.44857657 +H 4.86868537 1.74009381 17.43953516 +""", +) + + +entry( + index = 82, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72959,0.0545643,-6.0717e-05,4.06987e-08,-1.15934e-11,-44577.9,37.1877], Tmin=(298.15,'K'), Tmax=(819.9,'K')), NASAPolynomial(coeffs=[2.25088,0.0302646,-1.62574e-05,4.54557e-09,-5.68915e-13,-45394.6,14.1492], Tmin=(819.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.30318227910767 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 83, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.740261,0.0257797,-2.63993e-05,1.51679e-08,-3.62032e-12,-9993.02,10.1125], Tmin=(298.15,'K'), Tmax=(956.821,'K')), NASAPolynomial(coeffs=[1.98565,0.0143848,-8.53679e-06,2.72301e-09,-3.68932e-13,-10514.7,-2.91829], Tmin=(956.821,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.9625,'kJ/mol'), Cp0=(8.31451,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.42859074804165 [kcal/mol] +Sf298: 24.903700072876543 [cal/(mol-K)] +41 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00046075 1.58412627 12.44900573 +Ir 2.74276108 1.58513212 12.44682504 +Ir 5.48883666 1.59051498 12.44685398 +Ir 1.3700442 3.95763699 12.4411612 +Ir 4.13055101 3.97051114 12.46477602 +Ir 6.84470594 3.97024525 12.46478705 +Ir 2.74891904 6.3357069 12.44454111 +Ir 5.48868784 6.31917674 12.46186264 +Ir 8.22675843 6.33477989 12.44597567 +Ir -0.01177275 0.01120332 14.64832133 +Ir 2.7552641 0.00971132 14.65062189 +Ir 5.48767435 -0.00047121 14.65500396 +Ir 1.37230284 2.37839965 14.65752448 +Ir 4.10938073 2.35735042 14.64963234 +Ir 6.86604723 2.36184682 14.65210367 +Ir 2.72213078 4.75683569 14.6466244 +Ir 5.48561295 4.7513793 14.92115074 +Ir 8.25176124 4.75690764 14.64714672 +N 4.5086801 4.59194574 17.70680633 +C 5.51335012 4.77360664 16.85767464 +H 4.6442472 4.64127088 18.70703646 +H 3.57065482 4.41826077 17.36576066 +H 6.45323912 4.95554746 17.3831939 + + The two lowest frequencies, 22.8 and 81.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 84, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93686,0.0693652,-9.20974e-05,6.75952e-08,-2.01749e-11,-33096.7,38.8464], Tmin=(298.15,'K'), Tmax=(799.87,'K')), NASAPolynomial(coeffs=[5.02155,0.0295689,-1.74714e-05,5.40025e-09,-7.36868e-13,-34369.9,2.22839], Tmin=(799.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.919,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241253,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.757155962101024 [kcal/mol] +Sf298: 78.00355225018978 [cal/(mol-K)] +O 10.10539252 13.34088759 13.34088759 +O 14.82946505 12.17912799 12.17912799 +C 11.50256115 11.39240029 11.39240029 +C 12.95173915 11.22998111 11.22998111 +C 10.80324811 12.47135333 12.47135333 +C 13.94758957 11.74076942 11.74076942 +H 10.97276409 10.44763586 10.44763586 +H 11.40113765 11.63689683 11.63689683 +H 13.21287712 10.71261396 10.71261396 +H 10.97627121 12.4165822 12.4165822 +""", +) + + +entry( + index = 85, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.095949,0.0130233,-2.43289e-05,2.11638e-08,-7.06004e-12,-23981,-1.81821], Tmin=(298.15,'K'), Tmax=(733.081,'K')), NASAPolynomial(coeffs=[2.09172,0.00213369,-2.04745e-06,9.01337e-10,-1.50144e-13,-24273.6,-10.827], Tmin=(733.081,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-198.996,'kJ/mol'), Cp0=(4.6711e-16,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.79932863667215 [kcal/mol] +Sf298: 3.381985730859581 [cal/(mol-K)] +37 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01030446 1.59052209 12.46418152 +Ir 2.7548877 1.5905352 12.4641041 +Ir 5.4885166 1.58812158 12.44066159 +Ir 1.37200176 3.95907223 12.44306912 +Ir 4.119588 3.95913334 12.44066682 +Ir 6.85740632 3.95913267 12.44070728 +Ir 2.74584759 6.33854626 12.44301859 +Ir 5.48871104 6.3256695 12.46416514 +Ir 8.23109176 6.33848961 12.44307558 +Ir -0.00673256 -0.00388818 14.64540242 +Ir 2.75170456 -0.00402825 14.64564027 +Ir 5.48836994 -0.03622673 14.65133479 +Ir 1.37235536 2.38501291 14.64564069 +Ir 4.07735519 2.35403707 14.72285718 +Ir 6.89985177 2.35345317 14.72296939 +Ir 2.71277141 4.77117607 14.65132798 +Ir 5.4880031 4.79875449 14.72295037 +Ir 8.26375942 4.77112103 14.65133187 +O 5.48864673 3.16888088 16.00563459 +""", +) + + +entry( + index = 86, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.773587,0.0298104,-4.07455e-05,2.99769e-08,-8.92768e-12,-18126.9,2.10268], Tmin=(298.15,'K'), Tmax=(789.247,'K')), NASAPolynomial(coeffs=[2.49913,0.0132237,-9.22135e-06,3.34846e-09,-4.92828e-13,-18643.5,-12.9117], Tmin=(789.247,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-150.636,'kJ/mol'), Cp0=(0.000177053,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.454790388140566 [kcal/mol] +Sf298: 9.969081128696326 [cal/(mol-K)] +40 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00092901 1.59629155 12.42570926 +Ir 2.73705526 1.58738928 12.43668556 +Ir 5.49271322 1.58788528 12.43664591 +Ir 1.38319782 3.9790607 12.47782644 +Ir 4.11475343 3.95764218 12.440595 +Ir 6.84157893 3.97899701 12.48646327 +Ir 2.7450525 6.3288169 12.46088422 +Ir 5.48467165 6.31866505 12.47299316 +Ir 8.23197525 6.33769894 12.44922584 +Ir -0.00392233 0.0736804 14.62814694 +Ir 2.74738489 0.01822931 14.65175673 +Ir 5.48355258 0.01861597 14.65485952 +Ir 1.36552044 2.37932124 14.65074394 +Ir 4.11300447 2.32766572 14.62573319 +Ir 6.85737907 2.37934265 14.65199358 +Ir 2.75007615 4.75880571 14.73266464 +Ir 5.46567242 4.77224864 14.74221252 +Ir 8.23099009 4.76846423 14.65667446 +O 4.88455344 4.80070599 16.7417874 +N 3.44680316 4.7797044 16.75424 +H 3.1390907 5.61368881 17.25881973 +H 3.16105238 3.94484086 17.26982748 +""", +) + + +entry( + index = 87, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22872,0.0370065,-4.55955e-05,2.98593e-08,-7.85766e-12,-2534.98,7.37472], Tmin=(298.15,'K'), Tmax=(895.529,'K')), NASAPolynomial(coeffs=[2.4819,0.0159597,-1.0332e-05,3.6001e-09,-5.24877e-13,-3378.43,-14.8302], Tmin=(895.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.0625,'kJ/mol'), Cp0=(2.66772e-09,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.781659031788915 [kcal/mol] +Sf298: 7.807357500028837 [cal/(mol-K)] +41 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02253003 1.59136642 12.48629382 +Ir 2.75330836 1.58962481 12.47493154 +Ir 5.48948193 1.58659298 12.44942934 +Ir 1.37432671 3.95752546 12.44025473 +Ir 4.11877963 3.9607384 12.44942659 +Ir 6.85904857 3.96007104 12.43825829 +Ir 2.74620223 6.33875489 12.43756682 +Ir 5.4833187 6.31466414 12.48628965 +Ir 8.23090122 6.3412898 12.44026216 +Ir -0.01229229 -0.00709642 14.65978833 +Ir 2.7476791 -0.00288406 14.65278307 +Ir 5.49798962 -0.02201722 14.64949577 +Ir 1.37134273 2.38101141 14.65278497 +Ir 4.0561454 2.34181727 14.69024569 +Ir 6.89641876 2.40089755 14.73441617 +Ir 2.72993373 4.77241207 14.6494889 +Ir 5.52749059 4.77203136 14.73440307 +Ir 8.28675345 4.78435155 14.64081253 +N 4.73499481 2.73400046 16.72398492 +N 5.9538042 3.43747033 16.34113225 +H 4.11104948 3.3464541 17.25092539 +H 4.95334035 1.88733361 17.25127609 +H 6.48793147 3.74582978 17.15309618 +""", +) + + +entry( + index = 88, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.9351,0.0969857,-9.86577e-05,5.77062e-08,-1.43087e-11,-52378.1,52.6758], Tmin=(298.15,'K'), Tmax=(915.257,'K')), NASAPolynomial(coeffs=[3.12997,0.0573646,-3.37176e-05,1.04002e-08,-1.38608e-12,-54037.4,9.74553], Tmin=(915.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.216,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00422263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.55991946662901 [kcal/mol] +Sf298: 87.16859031852296 [cal/(mol-K)] +O 15.18202025 9.93467579 9.93467579 +O 13.56023322 12.40212956 12.40212956 +C 13.82339796 11.64715387 11.64715387 +C 11.50005681 12.04455148 12.04455148 +C 15.22165077 11.14596447 11.14596447 +C 10.97688289 10.67184691 10.67184691 +C 13.01303527 12.08271127 12.08271127 +H 11.08804505 12.83466349 12.83466349 +H 11.19284137 12.22361525 12.22361525 +H 13.89994806 12.52610661 12.52610661 +H 13.27202023 10.8891181 10.8891181 +H 15.76680649 10.8970773 10.8970773 +H 15.77567738 11.92880615 11.92880615 +H 11.27545714 10.48980144 10.48980144 +H 11.37096346 9.85777998 9.85777998 +H 9.88706205 10.64283 10.64283 +H 14.87687614 10.16996569 10.16996569 +""", +) + + +entry( + index = 89, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13579,0.0869824,-9.77574e-05,6.12368e-08,-1.58302e-11,-16739.8,46.3052], Tmin=(298.15,'K'), Tmax=(897.765,'K')), NASAPolynomial(coeffs=[4.35181,0.044715,-2.71441e-05,8.80625e-09,-1.23148e-12,-18443.5,1.55517], Tmin=(897.765,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.429,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344649,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.12037247024741 [kcal/mol] +Sf298: 77.76980890390895 [cal/(mol-K)] +O 10.64502961 13.08836587 13.08836587 +C 13.88551899 11.24938107 11.24938107 +C 12.90368004 12.35567658 12.35567658 +C 11.4702149 12.01451543 12.01451543 +C 13.32017682 13.6007851 13.6007851 +C 10.97825965 10.78949926 10.78949926 +H 13.72844657 10.83930656 10.83930656 +H 14.90702277 11.62337929 11.62337929 +H 13.78506782 10.42318963 10.42318963 +H 12.62630159 14.40026746 14.40026746 +H 14.37701163 13.83509994 13.83509994 +H 9.91039801 10.60466825 10.60466825 +H 11.62274046 9.95552187 9.95552187 +H 9.72740933 12.7889404 12.7889404 +""", +) + + +entry( + index = 90, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 91, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0255935,0.0289071,-4.27609e-05,3.41509e-08,-1.09674e-11,1050.08,-1.6803], Tmin=(298.15,'K'), Tmax=(741.768,'K')), NASAPolynomial(coeffs=[3.2187,0.0116884,-7.94183e-06,2.85759e-09,-4.2069e-13,576.369,-16.1314], Tmin=(741.768,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.39437,'kJ/mol'), Cp0=(6.92336e-06,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.026513983821539 [kcal/mol] +Sf298: 10.851705682479153 [cal/(mol-K)] +40 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00552405 1.58791969 12.46338064 +Ir 2.74674952 1.58548039 12.44706809 +Ir 5.48845685 1.59036945 12.44366106 +Ir 1.3718044 3.95526764 12.44289427 +Ir 4.12186566 3.95743302 12.44398256 +Ir 6.85612138 3.95821527 12.44192717 +Ir 2.75065288 6.34111222 12.44321897 +Ir 5.48922586 6.33019845 12.46322229 +Ir 8.22789948 6.33993535 12.4428401 +Ir -0.00251246 -0.00256647 14.64969797 +Ir 2.75882823 0.00298992 14.64793185 +Ir 5.490091 -0.0413357 14.65485016 +Ir 1.38307688 2.38656125 14.64792574 +Ir 4.08782567 2.3592233 14.75459825 +Ir 6.90129359 2.35113241 14.74478566 +Ir 2.70977303 4.77435708 14.65488983 +Ir 5.48644502 4.79943634 14.74763001 +Ir 8.27093676 4.77474105 14.65348938 +N 5.58781294 3.21459463 17.38040759 +N 5.53459696 3.18981172 15.99699731 +H 5.66886178 2.27067882 17.75241738 +H 4.77915897 3.70007161 17.76246947 +""", +) + + +entry( + index = 92, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54808,0.044338,-4.35103e-05,2.616e-08,-6.84325e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.44,'K')), NASAPolynomial(coeffs=[1.08338,0.0276483,-1.47464e-05,4.12746e-09,-5.14598e-13,655.657,17.8201], Tmin=(870.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866513 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 93, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 94, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.888438,0.0356605,-5.56576e-05,4.42306e-08,-1.3812e-11,-15054.6,2.22403], Tmin=(298.15,'K'), Tmax=(772.3,'K')), NASAPolynomial(coeffs=[3.86274,0.0110524,-7.86232e-06,2.97236e-09,-4.56323e-13,-15788.5,-19.47], Tmin=(772.3,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.016,'kJ/mol'), Cp0=(0.00939773,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.111425061397068 [kcal/mol] +Sf298: 11.28926418987012 [cal/(mol-K)] +40 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.0057286 1.58627277 12.45220734 +Ir 2.74541846 1.58197076 12.45420137 +Ir 5.51474641 1.58550102 12.48124493 +Ir 1.36714862 3.96254564 12.45031675 +Ir 4.1175454 3.95388243 12.43987464 +Ir 6.86329878 3.95806637 12.43889934 +Ir 2.74490675 6.33603222 12.44158031 +Ir 5.49407527 6.33842933 12.43917814 +Ir 8.24259828 6.31033074 12.48534691 +Ir 0.00381321 -0.01262016 14.65414745 +Ir 2.74511709 -0.00644837 14.65323621 +Ir 5.50373611 -0.01137451 14.65953223 +Ir 1.45038788 2.33669546 14.63971185 +Ir 4.12109561 2.37216521 14.65174726 +Ir 6.83868752 2.39446036 14.7514838 +Ir 2.75408254 4.75574453 14.65104446 +Ir 5.43128215 4.78701404 14.63463906 +Ir 8.21377002 4.74514316 14.75456146 +O 8.76775076 2.86927529 17.08627739 +N 7.64564054 3.48922724 16.33559506 +H 7.03368507 3.87885614 17.05148423 +H 8.43641571 1.97610814 17.29875835 +""", +) + + +entry( + index = 95, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.40659,0.0216576,-3.12365e-05,2.15771e-08,-5.71506e-12,-6199.55,4.21852], Tmin=(298.15,'K'), Tmax=(922.122,'K')), NASAPolynomial(coeffs=[2.54749,0.00450539,-3.33527e-06,1.40522e-09,-2.46166e-13,-6928.78,-14.5371], Tmin=(922.122,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-52.2123,'kJ/mol'), Cp0=(1.72651e-21,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.710138312914651 [kcal/mol] +Sf298: 2.8836050463969847 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00403831 1.58690989 12.455255 +Ir 2.74850313 1.58685037 12.45526152 +Ir 5.48846903 1.59080934 12.44473718 +Ir 1.37202008 3.95655626 12.44386547 +Ir 4.12192872 3.95775813 12.44473928 +Ir 6.85506338 3.9577777 12.44486419 +Ir 2.74799814 6.33979815 12.44390371 +Ir 5.48870078 6.33290867 12.4552666 +Ir 8.22889743 6.33979502 12.44386789 +Ir -0.00634615 -0.00365388 14.64545194 +Ir 2.75114076 -0.00380132 14.64552721 +Ir 5.48842958 -0.04242778 14.65372394 +Ir 1.37227202 2.38449437 14.64553545 +Ir 4.07616601 2.35340026 14.75029441 +Ir 6.90078835 2.35279131 14.75028904 +Ir 2.70748144 4.7743452 14.65372685 +Ir 5.48799973 4.79987195 14.75027972 +Ir 8.26909992 4.77415601 14.65385245 +N 5.48864705 3.16888021 15.96469096 +H 5.48872664 3.16896408 16.98216308 +""", +) + + +entry( + index = 96, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.26301,0.0206925,-3.56124e-05,3.06758e-08,-1.02935e-11,-24234.8,2.1496], Tmin=(298.15,'K'), Tmax=(725.204,'K')), NASAPolynomial(coeffs=[4.04553,0.00534491,-3.86745e-06,1.49309e-09,-2.33276e-13,-24638.4,-10.3804], Tmin=(725.204,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.822,'kJ/mol'), Cp0=(8.31516,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.09956814135046 [kcal/mol] +Sf298: 28.179530832131356 [cal/(mol-K)] +39 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00253307 1.58015224 12.44141523 +Ir 2.74213806 1.58677903 12.43257069 +Ir 5.49003767 1.58764856 12.44601357 +Ir 1.37658942 3.95956373 12.43750206 +Ir 4.14204158 3.97108754 12.48365413 +Ir 6.85555286 3.96400218 12.46282692 +Ir 2.74738004 6.33577234 12.44738365 +Ir 5.49382801 6.31323125 12.48041217 +Ir 8.23079706 6.33425309 12.44523425 +Ir -0.0139265 0.02653773 14.64877714 +Ir 2.7648077 0.02451246 14.64508146 +Ir 5.48420533 0.00103656 14.65485542 +Ir 1.36974148 2.3782658 14.65241952 +Ir 4.10709745 2.34907023 14.6467435 +Ir 6.8696537 2.35781312 14.64760789 +Ir 2.71167556 4.75100703 14.64511918 +Ir 5.45784347 4.77163154 14.77974898 +Ir 8.25544959 4.75380489 14.64645797 +O 4.49771673 5.47250397 17.4148507 +O 5.59284401 4.72336414 16.74064311 +H 4.8874039 5.53924496 18.30545492 + + The two lowest frequencies, 0.0 and 64.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 97, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.03292,0.0350181,-4.08005e-05,2.5582e-08,-6.6423e-12,-30268,3.06225], Tmin=(298.15,'K'), Tmax=(863.634,'K')), NASAPolynomial(coeffs=[2.23775,0.0198698,-1.44906e-05,5.27277e-09,-7.63345e-13,-30833,-12.2374], Tmin=(863.634,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.737,'kJ/mol'), Cp0=(0.000662579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.29184374616592 [kcal/mol] +Sf298: 11.950927778220095 [cal/(mol-K)] +41 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00681628 1.58228968 12.43226793 +Ir 2.75852382 1.585575 12.45735486 +Ir 5.48445438 1.58681292 12.44500688 +Ir 1.38351491 3.96374776 12.46533237 +Ir 4.12113395 3.95968484 12.46622206 +Ir 6.85816195 3.96492679 12.44494899 +Ir 2.74850865 6.32928958 12.46481411 +Ir 5.49577424 6.32739317 12.45699813 +Ir 8.23566414 6.33710871 12.44253541 +Ir 0.02298544 0.01144969 14.64150879 +Ir 2.75625447 -0.00319341 14.65308248 +Ir 5.47915858 0.01407424 14.6423423 +Ir 1.37616394 2.35534327 14.6424547 +Ir 4.13327572 2.38727634 14.76186386 +Ir 6.92754229 2.33952665 14.61832481 +Ir 2.700781 4.78205303 14.70714757 +Ir 5.49441383 4.74023597 14.75968968 +Ir 8.21983062 4.75742515 14.64274754 +O 2.83795549 4.71513959 16.82568789 +C 3.87861732 4.11817679 17.23896673 +C 4.88063774 3.52792886 16.40939989 +H 3.98865741 4.06888907 18.32963672 +H 5.67382153 3.06900059 16.99859031 +""", +) + + +entry( + index = 98, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67568,0.0815996,-8.80271e-05,5.47027e-08,-1.42996e-11,-60363.4,46.0177], Tmin=(298.15,'K'), Tmax=(881.308,'K')), NASAPolynomial(coeffs=[3.29059,0.0454415,-2.64829e-05,8.14561e-09,-1.09226e-12,-61767.5,8.59196], Tmin=(881.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.873,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.8655787933709 [kcal/mol] +Sf298: 79.96992220005228 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 99, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2898,0.04046,-5.57967e-05,4.07984e-08,-1.20507e-11,3311.93,2.95107], Tmin=(298.15,'K'), Tmax=(795.654,'K')), NASAPolynomial(coeffs=[3.26963,0.0175388,-1.25855e-05,4.59309e-09,-6.75021e-13,2586.37,-18.0034], Tmin=(795.654,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.4607,'kJ/mol'), Cp0=(8.50244e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.558216342496689 [kcal/mol] +Sf298: 10.966781689664844 [cal/(mol-K)] +41 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00824215 1.59216756 12.45246054 +Ir 2.7436921 1.58084707 12.44031601 +Ir 5.48894756 1.58604658 12.44532814 +Ir 1.36256723 3.96506501 12.46402475 +Ir 4.12084847 3.95708774 12.44620977 +Ir 6.85659011 3.95647772 12.43199251 +Ir 2.74163954 6.33298925 12.43736865 +Ir 5.49299274 6.3221361 12.45294219 +Ir 8.23402407 6.32173583 12.46437951 +Ir -0.00387696 -0.00924836 14.65640499 +Ir 2.7411763 0.02692678 14.64383973 +Ir 5.49746297 0.00895492 14.65585453 +Ir 1.40008357 2.35106393 14.6437816 +Ir 4.07347179 2.34616446 14.64683671 +Ir 6.85941888 2.31409516 14.75337604 +Ir 2.76353064 4.74841487 14.65574732 +Ir 5.44325252 4.77291179 14.75689309 +Ir 8.2842547 4.77518289 14.76355381 +C 8.1938645 4.69161145 18.02675817 +C 7.74939612 4.44677506 16.79912817 +C 6.7658367 3.89323741 15.99114146 +H 9.12192891 5.21982676 18.19892344 +H 7.62336498 4.3675927 18.89104828 +""", +) + + +entry( + index = 100, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.0079,0.0370252,-3.06956e-05,1.46771e-08,-3.11555e-12,-2319.51,12.676], Tmin=(298.15,'K'), Tmax=(946.155,'K')), NASAPolynomial(coeffs=[0.898592,0.0289637,-1.79129e-05,5.66871e-09,-7.34849e-13,-2680.21,3.58415], Tmin=(946.155,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.1256,'kJ/mol'), Cp0=(8.37612,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.422741345141634 [kcal/mol] +Sf298: 33.24156210502988 [cal/(mol-K)] +44 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00190522 1.58253845 12.44636674 +Ir 2.74580554 1.58373709 12.44622685 +Ir 5.49173819 1.59037519 12.44242404 +Ir 1.37632058 3.95971059 12.44452887 +Ir 4.13153713 3.96487768 12.46062772 +Ir 6.8463102 3.96861656 12.46717103 +Ir 2.75184204 6.33466787 12.44490999 +Ir 5.49129061 6.31588217 12.47076279 +Ir 8.22832774 6.33407877 12.44415598 +Ir -0.0033443 0.01568985 14.65155899 +Ir 2.75736966 0.00894452 14.65148301 +Ir 5.48549017 0.00358165 14.65150801 +Ir 1.37050233 2.37600049 14.65398537 +Ir 4.11794695 2.36043152 14.64934023 +Ir 6.8692246 2.35831354 14.65146086 +Ir 2.73621483 4.75340549 14.64392078 +Ir 5.47410332 4.75858547 14.86518756 +Ir 8.25809536 4.75621801 14.6395127 +C 3.33903894 4.68588112 18.01468434 +C 4.82822027 4.67861269 17.9468085 +C 5.68227048 4.70820104 16.90109255 +H 2.86839024 4.76777697 17.02772702 +H 2.96359306 3.76906719 18.48374235 +H 2.98089018 5.52612037 18.62000232 +H 5.30820715 4.64117122 18.92733919 +H 6.73551069 4.69757986 17.18137369 + + The two lowest frequencies, 0.0 and 51.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 101, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.29532,0.0214547,-2.14111e-05,1.12633e-08,-2.46671e-12,-60994.9,-6.4609], Tmin=(298.15,'K'), Tmax=(973.436,'K')), NASAPolynomial(coeffs=[3.04735,0.0142554,-1.03174e-05,3.66573e-09,-5.15483e-13,-61336,-14.8663], Tmin=(973.436,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-506.098,'kJ/mol'), Cp0=(3.99779e-05,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -118.8829068868034 [kcal/mol] +Sf298: 12.829283892025698 [cal/(mol-K)] +40 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01246519 1.59006909 12.46286731 +Ir 2.74350835 1.58189356 12.43398372 +Ir 5.48822181 1.58416637 12.46585703 +Ir 1.37018054 3.96210046 12.44615905 +Ir 4.11781748 3.96244503 12.43410627 +Ir 6.86380395 3.94290777 12.4742749 +Ir 2.73277596 6.34526536 12.46296659 +Ir 5.49111905 6.3359185 12.4263585 +Ir 8.250206 6.34390239 12.4743005 +Ir 0.04356853 -0.02542007 14.63270279 +Ir 2.72981779 0.00256781 14.64613802 +Ir 5.48566599 -0.00383364 14.71687151 +Ir 1.38533565 2.37586092 14.64799494 +Ir 4.07431764 2.40032296 14.63090126 +Ir 6.86233793 2.38076202 14.71612159 +Ir 2.75157524 4.74181072 14.64799521 +Ir 5.47851484 4.76386082 14.64612826 +Ir 8.23686245 4.75080452 14.64614136 +O 6.75441219 2.17618361 16.85611607 +O 5.60868979 0.19338275 16.85773872 +C 6.18212818 1.18493207 17.40519115 +H 6.18614076 1.18426479 18.50201279 +""", +) + + +entry( + index = 102, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.201132,0.027453,-2.31725e-05,1.17773e-08,-2.74062e-12,-9681.91,0.275773], Tmin=(298.15,'K'), Tmax=(844.842,'K')), NASAPolynomial(coeffs=[0.882128,0.0223243,-1.40667e-05,4.59203e-09,-6.14433e-13,-9864.95,-4.76771], Tmin=(844.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.1465,'kJ/mol'), Cp0=(0.00286662,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.299350072660182 [kcal/mol] +Sf298: 12.679332380311514 [cal/(mol-K)] +42 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.02545567 1.58898037 12.48578224 +Ir 2.73436007 1.57864563 12.43132046 +Ir 5.49873389 1.59022048 12.45346786 +Ir 1.37442672 3.95309466 12.43698146 +Ir 4.12656073 3.96685447 12.45346622 +Ir 6.85836034 3.95962819 12.4454357 +Ir 2.74500333 6.33802165 12.44519047 +Ir 5.47983797 6.31322078 12.48581005 +Ir 8.22715908 6.34353218 12.43698403 +Ir -0.00924198 -0.00539805 14.66332078 +Ir 2.7452388 0.00086609 14.65253297 +Ir 5.48949549 -4.074e-05 14.65473208 +Ir 1.37341773 2.37688687 14.65253169 +Ir 4.05084076 2.33869618 14.61346926 +Ir 6.86017561 2.40377788 14.77098954 +Ir 2.74478088 4.75396452 14.65473531 +Ir 5.51184438 4.73898202 14.77108721 +Ir 8.30747903 4.7962749 14.61853393 +N 6.19248481 3.57492992 16.42116307 +C 5.32713075 3.07483631 17.5104628 +H 4.98849821 3.91308863 18.12662101 +H 4.4506109 2.56812832 17.10173542 +H 5.88457537 2.36276886 18.12648321 +H 6.99396442 4.03776463 16.84350967 +""", +) + + +entry( + index = 103, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.320092,0.0203639,-2.5678e-05,1.74165e-08,-4.87268e-12,-28599,-2.08507], Tmin=(298.15,'K'), Tmax=(813.002,'K')), NASAPolynomial(coeffs=[2.25495,0.0108443,-8.11447e-06,3.01438e-09,-4.44012e-13,-28913.6,-11.0191], Tmin=(813.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-237.184,'kJ/mol'), Cp0=(0.0103869,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.232133021144826 [kcal/mol] +Sf298: 9.560119969916483 [cal/(mol-K)] +39 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01736704 1.58825022 12.48812328 +Ir 2.74390087 1.57942227 12.43526728 +Ir 5.4989021 1.59557388 12.46231198 +Ir 1.3744962 3.95505505 12.44775713 +Ir 4.13275475 3.96841334 12.45072544 +Ir 6.85594399 3.96548236 12.44613682 +Ir 2.74879557 6.33510999 12.44681111 +Ir 5.4855399 6.32354151 12.45381351 +Ir 8.22990928 6.33755931 12.43717497 +Ir 0.00605936 -0.0281658 14.65616845 +Ir 2.7482322 -0.00193775 14.64682836 +Ir 5.48451728 -0.01325682 14.64996305 +Ir 1.38724264 2.36976523 14.65235547 +Ir 4.07223431 2.3468771 14.63262358 +Ir 6.87721548 2.35536335 14.71536683 +Ir 2.74339906 4.74937646 14.65537687 +Ir 5.50292926 4.72591351 14.85069697 +Ir 8.27931036 4.77091566 14.63123979 +O 6.51912877 2.98003742 16.82136938 +C 5.89965498 4.06745036 16.65350142 +H 5.60815916 4.61041001 17.56674966 +""", +) + + +entry( + index = 104, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 105, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.47997,0.0128026,-5.03888e-07,-6.43676e-09,3.02071e-12,-26576,1.69558], Tmin=(298.15,'K'), Tmax=(802.004,'K')), NASAPolynomial(coeffs=[0.658953,0.0176683,-1.10458e-05,3.5246e-09,-4.57996e-13,-26469.1,5.32081], Tmin=(802.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-220.552,'kJ/mol'), Cp0=(8.31564,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.83722374493914 [kcal/mol] +Sf298: 27.56074713617449 [cal/(mol-K)] +41 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00064037 1.58942909 12.43665461 +Ir 2.74508586 1.58934313 12.43680553 +Ir 5.4885181 1.58992275 12.44630343 +Ir 1.37170422 3.95935651 12.43131667 +Ir 4.13670034 3.97785089 12.4822976 +Ir 6.83960949 3.97824499 12.48405579 +Ir 2.74845386 6.33837549 12.44438577 +Ir 5.48886046 6.32974896 12.46732908 +Ir 8.22865822 6.33819215 12.44458829 +Ir -0.01479863 0.02392509 14.64279868 +Ir 2.75994215 0.02364527 14.6426873 +Ir 5.48882204 -0.00354471 14.65394078 +Ir 1.37250303 2.37473 14.65136774 +Ir 4.10173037 2.35436311 14.64577504 +Ir 6.87463597 2.35463567 14.64713572 +Ir 2.71517195 4.76045248 14.64464424 +Ir 5.48831584 4.72064484 14.78537395 +Ir 8.26062372 4.76020533 14.64601063 +O 5.47811765 4.94063248 16.75869579 +C 5.40990658 3.85087446 17.66159998 +H 6.26138934 3.16738652 17.53981838 +H 5.4308235 4.2751759 18.67069573 +H 4.48276583 3.27448231 17.5353262 + + The two lowest frequencies, 0.0 and 78.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 106, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0867412,0.027747,-2.37953e-05,1.12573e-08,-2.28565e-12,-37552.8,6.82179], Tmin=(298.15,'K'), Tmax=(1002,'K')), NASAPolynomial(coeffs=[1.78308,0.0209751,-1.36575e-05,4.51214e-09,-6.02682e-13,-37892.8,-1.36544], Tmin=(1002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-312.443,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.50071088400202 [kcal/mol] +Sf298: 29.058542601619795 [cal/(mol-K)] +42 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01778203 1.58581982 12.48878683 +Ir 2.7439142 1.57626699 12.43550874 +Ir 5.4999726 1.59235143 12.46240022 +Ir 1.37430933 3.95167673 12.44830065 +Ir 4.1330037 3.96431213 12.4522014 +Ir 6.85567915 3.96246014 12.44709048 +Ir 2.74946822 6.33222315 12.44788682 +Ir 5.48627694 6.31951264 12.45519653 +Ir 8.23056444 6.33487672 12.43727053 +Ir 0.00611685 -0.03280044 14.65531113 +Ir 2.74926427 -0.00740083 14.64891067 +Ir 5.48550307 -0.01802966 14.651085 +Ir 1.38640231 2.36370136 14.65377418 +Ir 4.07221702 2.34097772 14.63372707 +Ir 6.87476367 2.35621821 14.71255586 +Ir 2.74430197 4.74467025 14.65727143 +Ir 5.50446532 4.72218449 14.84913615 +Ir 8.27989971 4.76677601 14.63384466 +O 6.51546705 2.96707295 16.79074802 +C 5.50321297 4.76863364 17.95627831 +C 5.88905859 4.06629468 16.6774488 +H 4.88788704 4.09059797 18.55579711 +H 6.41273495 4.98586503 18.52483661 +H 4.95999466 5.68909632 17.76226401 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 107, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 108, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48471,0.0335152,-4.59272e-05,3.21902e-08,-9.02155e-12,-29270.8,4.17559], Tmin=(298.15,'K'), Tmax=(837.795,'K')), NASAPolynomial(coeffs=[2.66934,0.0136816,-1.04161e-05,3.93201e-09,-5.89074e-13,-29966.8,-15.1301], Tmin=(837.795,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-243.78,'kJ/mol'), Cp0=(2.1411e-07,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.77642068829118 [kcal/mol] +Sf298: 7.812690256300289 [cal/(mol-K)] +40 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00701516 1.58588769 12.45177942 +Ir 2.74130253 1.5826914 12.44511121 +Ir 5.49475731 1.58997649 12.45716278 +Ir 1.36359734 3.95396733 12.44400869 +Ir 4.12433201 3.96360878 12.45716021 +Ir 6.86240074 3.9620113 12.45212956 +Ir 2.74029551 6.33534541 12.44013497 +Ir 5.48633595 6.33083405 12.45177723 +Ir 8.22246038 6.33377753 12.44401472 +Ir -0.00559997 -0.00322966 14.64857921 +Ir 2.73170032 0.00905955 14.64431413 +Ir 5.48820579 -0.00743962 14.65079764 +Ir 1.37368536 2.36119259 14.64432294 +Ir 4.06758805 2.3484215 14.63501032 +Ir 6.83724832 2.36858407 14.76472769 +Ir 2.737644 4.75664561 14.6507941 +Ir 5.4698523 4.73694804 14.76471378 +Ir 8.2860391 4.78395532 14.75527029 +O 8.08259799 4.66656808 17.7085967 +C 6.32075374 3.64930943 16.34076926 +C 7.55563501 4.36231011 16.66860952 +H 5.70400486 3.29321896 17.16798364 +""", +) + + +entry( + index = 109, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.489972,0.0207124,-2.88847e-05,2.08709e-08,-6.09251e-12,-26616.2,4.206], Tmin=(298.15,'K'), Tmax=(798.637,'K')), NASAPolynomial(coeffs=[2.80515,0.00911643,-7.10472e-06,2.68943e-09,-4.00962e-13,-26986,-6.44275], Tmin=(798.637,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-221.22,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.20436386274957 [kcal/mol] +Sf298: 23.964226844423088 [cal/(mol-K)] +39 +Ir 0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00038735 1.58468458 12.45514217 +Ir 2.74504011 1.58484803 12.45533653 +Ir 5.48861348 1.59143649 12.45010943 +Ir 1.37189454 3.95784551 12.44606215 +Ir 4.12253498 3.95755674 12.45011002 +Ir 6.85443987 3.95740917 12.44991963 +Ir 2.74681941 6.33911376 12.44615487 +Ir 5.48860611 6.33717639 12.45514533 +Ir 8.22996529 6.33902597 12.44606159 +Ir -0.00336352 -0.0019415 14.64660172 +Ir 2.74815162 -0.0019294 14.6469631 +Ir 5.48827044 -0.03565936 14.65399806 +Ir 1.3724048 2.38093489 14.64696469 +Ir 4.08447342 2.35817274 14.73413274 +Ir 6.89394299 2.35703869 14.73323942 +Ir 2.71325765 4.77080891 14.65400297 +Ir 5.48823775 4.79180424 14.73323774 +Ir 8.26338263 4.77086052 14.65393445 +O 5.49108924 3.17044943 18.52604759 +C 5.49206948 3.17091137 17.36073976 +C 5.49127831 3.1703796 16.02762399 + + The two lowest frequencies, 49.2 and 89.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 110, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 111, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.733422,0.0405992,-3.05403e-05,1.20266e-08,-1.93234e-12,-41592,10.6515], Tmin=(298.15,'K'), Tmax=(1022.87,'K')), NASAPolynomial(coeffs=[1.59762,0.0325809,-2.03911e-05,6.4606e-09,-8.28307e-13,-42126.3,-0.927702], Tmin=(1022.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-346.514,'kJ/mol'), Cp0=(8.31592,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.99393339133464 [kcal/mol] +Sf298: 34.41435200123248 [cal/(mol-K)] +45 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01276911 1.599644 12.49099322 +Ir 2.75498004 1.5954871 12.45486344 +Ir 5.48162931 1.58749008 12.44719719 +Ir 1.37610225 3.95914475 12.44799778 +Ir 4.1184975 3.9462366 12.45127089 +Ir 6.85596895 3.94788453 12.46311805 +Ir 2.74984455 6.33974947 12.44782096 +Ir 5.49180888 6.34250393 12.43519148 +Ir 8.23072343 6.3411319 12.43718697 +Ir 0.01278001 -0.00686681 14.65440994 +Ir 2.74749016 -0.0012109 14.64848563 +Ir 5.49413527 -0.04624906 14.63355667 +Ir 1.39980461 2.38806534 14.65620914 +Ir 4.14671507 2.38015801 14.84167007 +Ir 6.87873455 2.37172995 14.71461169 +Ir 2.74650182 4.75745655 14.65557546 +Ir 5.49051692 4.80915455 14.63316021 +Ir 8.24295894 4.76496872 14.65170188 +O 6.15902182 2.38386412 16.79638645 +C 4.05947832 2.4212465 17.94793337 +C 4.85293095 2.33885587 19.25408482 +C 4.89690892 2.39083211 16.68481495 +H 3.32917063 1.60933848 17.86508005 +H 3.46762854 3.34288687 17.89576994 +H 5.55848558 3.16573454 19.34143303 +H 4.16709545 2.37886298 20.10206306 +H 5.41788302 1.4074814 19.31273982 + + The two lowest frequencies, 0.0 and 39.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 112, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 113, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 114, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24512,0.0469096,-6.61195e-05,4.77761e-08,-1.36374e-11,-78324.4,33.8268], Tmin=(298.15,'K'), Tmax=(841.006,'K')), NASAPolynomial(coeffs=[4.27554,0.0158952,-1.08016e-05,3.92445e-09,-6.01627e-13,-79421.1,3.49768], Tmin=(841.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.82174065276698 [kcal/mol] +Sf298: 64.53240955387129 [cal/(mol-K)] +O 13.15063459 10.00104443 10.00104443 +O 10.97994564 10.04257449 10.04257449 +O 11.95189456 11.69035551 11.69035551 +C 12.0207723 10.68284884 10.68284884 +H 13.8766912 10.4784958 10.4784958 +H 10.18557955 10.54832648 10.54832648 +""", +) + + +entry( + index = 115, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.370733,0.025112,-1.50338e-05,4.69362e-09,-5.99251e-13,-17472.6,1.40277], Tmin=(298.15,'K'), Tmax=(1203.6,'K')), NASAPolynomial(coeffs=[0.505087,0.0225848,-1.2362e-05,3.4784e-09,-4.0181e-13,-17711.2,-3.10022], Tmin=(1203.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.123,'kJ/mol'), Cp0=(0.000478395,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.971097695189414 [kcal/mol] +Sf298: 12.214841214512466 [cal/(mol-K)] +43 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00037296 1.58321558 12.43737843 +Ir 2.7413589 1.58610702 12.43787005 +Ir 5.4870744 1.58785073 12.44601108 +Ir 1.3722411 3.95817329 12.43825124 +Ir 4.12719897 3.96718361 12.47492423 +Ir 6.85178686 3.96485479 12.46829554 +Ir 2.7450846 6.33650081 12.44753471 +Ir 5.48746531 6.32528435 12.47389651 +Ir 8.2273568 6.33490804 12.44753603 +Ir -0.01404895 0.01480656 14.65320173 +Ir 2.7538617 0.01677418 14.65135054 +Ir 5.4808927 0.00011397 14.65904027 +Ir 1.36666187 2.37528646 14.65600316 +Ir 4.10626314 2.35565659 14.65036508 +Ir 6.86677584 2.35164403 14.65013172 +Ir 2.7190141 4.75443199 14.64566539 +Ir 5.47711157 4.74823159 14.75981118 +Ir 8.25304373 4.7554064 14.64966348 +N 5.65946508 4.74374701 16.96733883 +C 4.47425808 4.60176877 17.85438328 +H 4.78502946 4.62174293 18.90276608 +H 3.78551224 5.42097054 17.65644266 +H 3.97632352 3.65893377 17.6344518 +H 6.32496038 3.99626413 17.15571971 +H 6.14117503 5.61748103 17.16935754 +""", +) + + +entry( + index = 116, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3666,0.0860634,-8.32714e-05,4.71103e-08,-1.14463e-11,-22535.5,49.7294], Tmin=(298.15,'K'), Tmax=(924.739,'K')), NASAPolynomial(coeffs=[2.12655,0.0536516,-3.06971e-05,9.20834e-09,-1.19971e-12,-23921.4,14.1656], Tmin=(924.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.652759846695666 [kcal/mol] +Sf298: 82.46486634385604 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 117, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4488,0.0295969,-3.33455e-05,2.31706e-08,-6.81578e-12,5113.72,28.4628], Tmin=(298.15,'K'), Tmax=(804.43,'K')), NASAPolynomial(coeffs=[1.30723,0.0158943,-7.79768e-06,2.00051e-09,-2.37357e-13,4670.26,15.766], Tmin=(804.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.415441454094271 [kcal/mol] +Sf298: 55.12329271547886 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 118, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99894,0.0425316,-5.03164e-05,3.0097e-08,-7.15761e-12,306.358,10.1565], Tmin=(298.15,'K'), Tmax=(982.813,'K')), NASAPolynomial(coeffs=[3.02565,0.0180076,-1.28806e-05,4.69892e-09,-6.95949e-13,-877.645,-18.8031], Tmin=(982.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.982721,'kJ/mol'), Cp0=(9.38461e-12,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.8148850365321945 [kcal/mol] +Sf298: 7.477759572683636 [cal/(mol-K)] +41 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00456698 1.56848862 12.41959406 +Ir 2.76708932 1.5868212 12.4848766 +Ir 5.4888177 1.58524425 12.42349468 +Ir 1.36943334 3.95782388 12.43677076 +Ir 4.12018757 3.96732331 12.44879342 +Ir 6.84418337 3.95939731 12.4551151 +Ir 2.73992716 6.34195165 12.44604188 +Ir 5.49014776 6.3240144 12.45560773 +Ir 8.24004658 6.34856057 12.45625166 +Ir 0.03571425 -0.03100073 14.6382487 +Ir 2.70254392 -0.03989474 14.65403254 +Ir 5.48713573 -0.02766685 14.78203389 +Ir 1.34510888 2.35815126 14.6533303 +Ir 4.00919481 2.39321831 14.76252264 +Ir 6.95774276 2.39519843 14.66760346 +Ir 2.68171279 4.79099302 14.63936628 +Ir 5.50171504 4.73921617 14.82405966 +Ir 8.2371187 4.75736492 14.66176549 +C 4.88351633 2.42713698 16.82634593 +C 4.73744645 3.80463883 16.46273835 +C 5.64190342 1.60452771 15.92164986 +H 4.35507113 2.01147723 17.68159929 +H 4.07670428 4.37795842 17.11455362 +""", +) + + +entry( + index = 119, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.68118,0.0219332,-2.20767e-05,1.17828e-08,-2.55473e-12,-29019.3,10.1468], Tmin=(298.15,'K'), Tmax=(1060.36,'K')), NASAPolynomial(coeffs=[2.16843,0.0111928,-6.89623e-06,2.24683e-09,-3.0837e-13,-29624.2,-3.77037], Tmin=(1060.36,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.231,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.478705045806684 [kcal/mol] +Sf298: 23.689147336658404 [cal/(mol-K)] +40 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00047453 1.58277749 12.4495908 +Ir 2.7413423 1.58400947 12.44376233 +Ir 5.48819665 1.58963489 12.44619845 +Ir 1.36894627 3.95623753 12.43941067 +Ir 4.12971855 3.96973179 12.46179005 +Ir 6.84253472 3.96911488 12.46178626 +Ir 2.74889078 6.33450583 12.44395526 +Ir 5.4874064 6.31639992 12.46108869 +Ir 8.22684307 6.33335146 12.44449087 +Ir -0.01334114 0.00901338 14.64717512 +Ir 2.75832111 0.01205628 14.64810834 +Ir 5.48864346 -0.00104702 14.6525316 +Ir 1.37315014 2.37772958 14.65460733 +Ir 4.11032378 2.35791519 14.64856055 +Ir 6.86400739 2.36147362 14.64960689 +Ir 2.72095366 4.75502405 14.64942848 +Ir 5.49423254 4.7579689 14.94325641 +Ir 8.25206556 4.75653253 14.64710722 +O 4.50234474 4.46469527 17.67210106 +C 5.49174792 4.77009223 16.8463639 +H 6.36559575 5.04631081 17.44149688 +H 3.7098271 4.21386299 17.14890793 + + The two lowest frequencies, 31.4 and 83.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 120, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.9638,0.0407632,-2.92579e-05,1.05097e-08,-1.28996e-12,-10826.1,15.7648], Tmin=(298.15,'K'), Tmax=(895.458,'K')), NASAPolynomial(coeffs=[0.0984629,0.0335192,-2.04202e-05,6.38457e-09,-8.23524e-13,-11274.3,5.60272], Tmin=(895.458,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.6275,'kJ/mol'), Cp0=(8.31484,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.5527255489281 [kcal/mol] +Sf298: 30.83219566814253 [cal/(mol-K)] +45 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00567964 1.57738259 12.44581786 +Ir 2.73989863 1.58077128 12.44439427 +Ir 5.49773145 1.59063727 12.45416953 +Ir 1.36596423 3.95224268 12.45028569 +Ir 4.12711941 3.96392513 12.45403848 +Ir 6.84726188 3.95254787 12.46266361 +Ir 2.7437037 6.33633079 12.44303367 +Ir 5.48066631 6.33412278 12.44712737 +Ir 8.22314383 6.33464243 12.45029895 +Ir -0.01400335 -0.00985249 14.6533593 +Ir 2.72410636 -0.01943545 14.6511159 +Ir 5.48549395 -0.00947814 14.65518785 +Ir 1.34718679 2.3648173 14.65040861 +Ir 4.04445633 2.33316603 14.62278925 +Ir 6.84044876 2.38899919 14.78807678 +Ir 2.73665162 4.75290897 14.65553796 +Ir 5.49090912 4.72584286 14.79416835 +Ir 8.27742946 4.77687876 14.64185255 +C 6.87008816 3.9276855 17.55689446 +C 6.08455426 4.78175101 18.56416955 +C 6.00931588 3.46283527 16.39052621 +H 7.75416439 4.47765498 17.21127671 +H 7.245415 3.02603019 18.06139927 +H 5.77399159 5.72762788 18.11594155 +H 6.70135705 4.99559218 19.4398041 +H 5.18609444 4.2585361 18.90347226 +H 5.12718138 2.95251073 16.80953023 + + The two lowest frequencies, 0.0 and 82.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 121, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5253,0.0993398,-0.00010803,6.82545e-08,-1.81813e-11,-51377.9,50.3101], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[4.03612,0.0552375,-3.17469e-05,9.61139e-09,-1.2755e-12,-53036.2,5.54409], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00422196,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.24847035247791 [kcal/mol] +Sf298: 87.84384404087385 [cal/(mol-K)] +O 10.93917846 9.95022615 9.95022615 +O 13.53904348 10.31742907 10.31742907 +C 11.52503395 11.19883924 11.19883924 +C 13.89340073 11.99464792 11.99464792 +C 10.98138783 12.36034137 12.36034137 +C 15.39512034 11.86110475 11.86110475 +C 13.05065619 11.08053818 11.08053818 +H 11.3245001 11.40386931 11.40386931 +H 13.55791045 13.02743523 13.02743523 +H 13.63614566 11.76774469 11.76774469 +H 15.65275825 12.10029902 12.10029902 +H 15.94617409 12.53279882 12.53279882 +H 15.72627095 10.83915322 10.83915322 +H 9.89890805 12.43956061 12.43956061 +H 11.19302481 12.17845605 12.17845605 +H 11.42153744 13.31629749 13.31629749 +H 9.98134727 10.03199909 10.03199909 +""", +) + + +entry( + index = 122, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42914,0.0739708,-7.80683e-05,4.73489e-08,-1.20675e-11,-24453.7,44.0789], Tmin=(298.15,'K'), Tmax=(901.49,'K')), NASAPolynomial(coeffs=[2.86975,0.0415794,-2.41627e-05,7.47811e-09,-1.00866e-12,-25769.5,9.62411], Tmin=(901.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.296,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.88484913703538 [kcal/mol] +Sf298: 75.14905799995904 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 123, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6992,0.0566741,-8.39775e-05,6.85477e-08,-2.24335e-11,8805.1,32.2154], Tmin=(298.15,'K'), Tmax=(743.676,'K')), NASAPolynomial(coeffs=[5.05436,0.0203487,-1.07087e-05,2.86581e-09,-3.53287e-13,7800.62,1.63353], Tmin=(743.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.1994,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189562,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.267526236870122 [kcal/mol] +Sf298: 72.04716978836194 [cal/(mol-K)] +O 15.6793556 10.31420611 10.31420611 +N 12.16235143 10.88927724 10.88927724 +C 10.87546735 10.61802496 10.61802496 +C 13.20965108 10.43874531 10.43874531 +C 14.54165405 10.52880603 10.52880603 +H 10.94648884 10.05264911 10.05264911 +H 10.25847989 10.07902679 10.07902679 +H 10.38358225 11.57890104 11.57890104 +""", +) + + +entry( + index = 124, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.279909,0.0269004,-2.80632e-05,1.76908e-08,-4.93318e-12,-13236.2,0.00842905], Tmin=(298.15,'K'), Tmax=(776.019,'K')), NASAPolynomial(coeffs=[1.30211,0.0187459,-1.23011e-05,4.14976e-09,-5.70853e-13,-13481.8,-7.22273], Tmin=(776.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.713,'kJ/mol'), Cp0=(1.91161e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.52255003744823 [kcal/mol] +Sf298: 10.592504196112184 [cal/(mol-K)] +41 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00049888 1.59382784 12.44893268 +Ir 2.74490589 1.58520216 12.43727052 +Ir 5.48980965 1.59374939 12.44887682 +Ir 1.36445599 3.95812229 12.44885262 +Ir 4.124784 3.95806036 12.44880645 +Ir 6.86103493 3.96155333 12.42870891 +Ir 2.74453868 6.3382176 12.44043335 +Ir 5.49616185 6.33309639 12.44891709 +Ir 8.22608491 6.33300478 12.44893778 +Ir -0.00174251 -0.0004755 14.65710386 +Ir 2.74496088 0.03940631 14.6470092 +Ir 5.49098493 -0.00091013 14.6571817 +Ir 1.40607097 2.35855684 14.64701939 +Ir 4.08356351 2.35840033 14.64711195 +Ir 6.86099118 2.33948672 14.74643838 +Ir 2.74428642 4.75692191 14.65717142 +Ir 5.45628732 4.77283313 14.74601879 +Ir 8.26430966 4.7719087 14.74548938 +C 6.8643508 3.9667645 17.47554004 +C 6.85874658 3.96016731 15.97631155 +H 6.86969934 4.99523393 17.84956942 +H 5.97575162 3.45927061 17.86349411 +H 7.75306468 3.45312256 17.85493979 +""", +) + + +entry( + index = 125, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 126, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.175736,0.0297967,-2.93284e-05,1.63639e-08,-3.92754e-12,-50559.7,7.24248], Tmin=(298.15,'K'), Tmax=(888.4,'K')), NASAPolynomial(coeffs=[2.21316,0.0206232,-1.38397e-05,4.74087e-09,-6.56771e-13,-50921.7,-2.34583], Tmin=(888.4,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-420.428,'kJ/mol'), Cp0=(8.31483,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.19293781671351 [kcal/mol] +Sf298: 31.71074191069301 [cal/(mol-K)] +42 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00560954 1.58192462 12.4365174 +Ir 2.7441969 1.58581898 12.43028203 +Ir 5.49267786 1.58790108 12.44349411 +Ir 1.378885 3.95972775 12.43755123 +Ir 4.14219921 3.97075196 12.48100291 +Ir 6.85512854 3.96575907 12.4681857 +Ir 2.75064834 6.33477699 12.4461367 +Ir 5.49446127 6.31252163 12.48214251 +Ir 8.23311691 6.33424311 12.44377643 +Ir -0.00944744 0.02454411 14.64545278 +Ir 2.76758797 0.02268088 14.64354582 +Ir 5.48660963 0.00273749 14.65390193 +Ir 1.3718823 2.37830493 14.65033163 +Ir 4.1112965 2.34996858 14.64374358 +Ir 6.87688814 2.34949277 14.64184649 +Ir 2.72216124 4.75085738 14.64757208 +Ir 5.46616422 4.76911987 14.77958231 +Ir 8.26656771 4.7553178 14.64185939 +O 5.2285176 5.00112781 18.98020914 +O 5.6904756 4.66980713 16.75533739 +C 4.73759331 5.17801731 17.67631553 +H 3.7732966 4.66265557 17.524676 +H 4.60242914 6.25911101 17.54605134 +H 5.29986967 4.05289267 19.1556724 + + The two lowest frequencies, 0.0 and 84.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 127, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.39762,0.0460703,-4.9507e-05,3.26263e-08,-9.19464e-12,-29035.9,34.3717], Tmin=(298.15,'K'), Tmax=(827.802,'K')), NASAPolynomial(coeffs=[1.70495,0.0262439,-1.35764e-05,3.68607e-09,-4.53449e-13,-29715.1,15.355], Tmin=(827.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.319,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.80373535082376 [kcal/mol] +Sf298: 64.60936296657772 [cal/(mol-K)] +O 10.11996859 11.87051241 11.87051241 +C 11.07941932 10.82393405 10.82393405 +C 12.51092266 11.33996183 11.33996183 +H 10.82156556 10.26140789 10.26140789 +H 10.96353804 10.15035509 10.15035509 +H 12.78027766 11.88277681 11.88277681 +H 12.63525784 12.0119855 12.0119855 +H 13.20926238 10.50803224 10.50803224 +H 10.15334262 12.47790513 12.47790513 +""", +) + + +entry( + index = 128, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69946,0.0411258,-2.56796e-05,7.23227e-09,-3.93078e-13,-13721.9,16.1954], Tmin=(298.15,'K'), Tmax=(886.152,'K')), NASAPolynomial(coeffs=[-0.621095,0.0378148,-2.27098e-05,6.98034e-09,-8.81236e-13,-13974.1,10.7784], Tmin=(886.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-115.501,'kJ/mol'), Cp0=(8.69602,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.067977520133677 [kcal/mol] +Sf298: 35.157074546209 [cal/(mol-K)] +46 +Ir 0.0 -0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00197521 1.58152646 12.44653288 +Ir 2.74544272 1.58114361 12.44658303 +Ir 5.48983526 1.58851893 12.44450948 +Ir 1.37376671 3.95830668 12.44545236 +Ir 4.13069246 3.96523368 12.46471869 +Ir 6.84859595 3.96564057 12.46666183 +Ir 2.75082671 6.33163119 12.4447165 +Ir 5.48995431 6.32059817 12.46194922 +Ir 8.2292905 6.33136406 12.4444538 +Ir -0.00516671 -0.00077272 14.64995119 +Ir 2.75593349 0.00237785 14.64643074 +Ir 5.49151463 -0.00221933 14.65260482 +Ir 1.37465056 2.37441758 14.65475285 +Ir 4.11444396 2.35888535 14.64631025 +Ir 6.87026399 2.35450608 14.64521585 +Ir 2.73451807 4.75063311 14.65092772 +Ir 5.49425516 4.75279761 14.82495393 +Ir 8.25221791 4.74963673 14.64809493 +C 5.78570448 5.91478669 17.7476795 +C 5.94102704 5.64389496 19.25439083 +C 5.54480426 4.6210904 16.97498152 +H 4.95859788 6.61429287 17.58219487 +H 6.69344344 6.41334239 17.38433569 +H 5.0498694 5.16112245 19.66441189 +H 6.10025883 6.57799501 19.79869684 +H 6.79612179 4.99067555 19.44748263 +H 4.58941054 4.17568786 17.26747023 +H 6.33080865 3.89494726 17.20194427 + + The two lowest frequencies, 0.0 and 35.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 129, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48895,0.0781915,-9.10951e-05,5.82623e-08,-1.52793e-11,-76629.5,45.5918], Tmin=(298.15,'K'), Tmax=(888.496,'K')), NASAPolynomial(coeffs=[4.32841,0.0384948,-2.40756e-05,7.97404e-09,-1.12906e-12,-78196.3,4.09585], Tmin=(888.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-639.03,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00292904,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.42054907645218 [kcal/mol] +Sf298: 79.00729184032552 [cal/(mol-K)] +O 11.37583759 10.3719597 10.3719597 +O 13.68151118 10.72888002 10.72888002 +O 14.21868777 12.9106949 12.9106949 +C 11.88379992 12.2724001 12.2724001 +C 11.02782027 11.03408048 11.03408048 +C 13.36982815 12.04661636 12.04661636 +H 11.52595771 12.77058596 12.77058596 +H 11.78438901 12.99705876 12.99705876 +H 11.07097453 10.34156233 10.34156233 +H 9.99025649 11.34911314 11.34911314 +H 12.20045544 9.89201063 9.89201063 +H 14.64443003 10.69685448 10.69685448 +""", +) + + +entry( + index = 130, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.643,0.074843,-8.92544e-05,6.10549e-08,-1.73768e-11,-44831.6,42.5501], Tmin=(298.15,'K'), Tmax=(824.999,'K')), NASAPolynomial(coeffs=[4.00063,0.0377837,-2.1875e-05,6.60782e-09,-8.77986e-13,-46092.8,7.14427], Tmin=(824.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.977,'kJ/mol'), Cp0=(0.000344725,'J/(mol*K)'), CpInf=(0.00293065,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.98469115570083 [kcal/mol] +Sf298: 80.76013226674979 [cal/(mol-K)] +O 13.41280984 12.92891052 12.92891052 +O 11.31419532 9.74242999 9.74242999 +C 11.90214776 11.85148771 11.85148771 +C 14.25570683 10.8872672 10.8872672 +C 13.22608263 11.97381165 11.97381165 +C 11.00965226 10.67732674 10.67732674 +H 12.09119436 11.76564287 11.76564287 +H 11.32328709 12.76992335 12.76992335 +H 13.89180452 9.97193104 9.97193104 +H 15.20057241 11.1854761 11.1854761 +H 14.39405098 10.6649005 10.6649005 +H 9.99246742 10.74165861 10.74165861 +""", +) + + +entry( + index = 131, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0272394,0.00822726,-1.56268e-05,1.6587e-08,-6.99787e-12,-3276.99,-1.10625], Tmin=(298.15,'K'), Tmax=(582.641,'K')), NASAPolynomial(coeffs=[0.830412,0.00271397,-1.4348e-06,3.50394e-10,-3.19828e-14,-3370.6,-4.54734], Tmin=(582.641,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.0626,'kJ/mol'), Cp0=(1.7829e-21,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.985470926210948 [kcal/mol] +Sf298: 1.8666155813081966 [cal/(mol-K)] +37 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.00191349 1.58334576 12.45216143 +Ir 2.74632159 1.5833137 12.45206082 +Ir 5.48850371 1.5897997 12.44737344 +Ir 1.37214144 3.96329673 12.45195444 +Ir 4.12370739 3.96518869 12.45635785 +Ir 6.8534582 3.96528985 12.45649477 +Ir 2.7487668 6.33483505 12.44746964 +Ir 5.48870015 6.32923119 12.45638686 +Ir 8.2281563 6.33486662 12.44734599 +Ir -0.00560692 0.0081949 14.65300484 +Ir 2.75043745 0.00837472 14.65308154 +Ir 5.48841395 -0.00011884 14.65405118 +Ir 1.37228354 2.3768202 14.65828469 +Ir 4.11195402 2.36693399 14.6529857 +Ir 6.86535347 2.36716355 14.6530826 +Ir 2.73396226 4.75354657 14.65334322 +Ir 5.48873302 4.75277711 14.74611599 +Ir 8.24363517 4.75374831 14.65349718 +H 5.48857236 4.75311088 16.34177938 +""", +) + + +entry( + index = 132, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36723,0.0467146,-5.15839e-05,3.33397e-08,-9.23173e-12,-34206.6,4.83504], Tmin=(298.15,'K'), Tmax=(805.661,'K')), NASAPolynomial(coeffs=[2.143,0.0292871,-1.91376e-05,6.4916e-09,-9.00821e-13,-34772.2,-11.3413], Tmin=(805.661,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-284.462,'kJ/mol'), Cp0=(0.0128378,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.44553278895629 [kcal/mol] +Sf298: 17.789887788767043 [cal/(mol-K)] +44 +Ir -0.0 -0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00488904 1.5858008 12.44609709 +Ir 2.74652365 1.59080042 12.43423285 +Ir 5.48499567 1.5882626 12.43587944 +Ir 1.36152569 3.97432668 12.48423257 +Ir 4.12692896 3.97144593 12.45815722 +Ir 6.85118484 3.96221693 12.4540888 +Ir 2.74953629 6.33477586 12.44817537 +Ir 5.48952831 6.32183896 12.46274252 +Ir 8.22732648 6.32764652 12.45935597 +Ir -0.00377924 0.00820104 14.65547929 +Ir 2.75184961 0.05217231 14.63220929 +Ir 5.49381265 0.00815101 14.65006353 +Ir 1.37987259 2.36967885 14.658468 +Ir 4.12032295 2.382747 14.64730668 +Ir 6.86417929 2.3372924 14.63693605 +Ir 2.76684094 4.76413507 14.65692864 +Ir 5.51491323 4.7564773 14.81861797 +Ir 8.23897459 4.75664868 14.69246204 +O 7.55457588 4.6941789 16.9508579 +C 5.36369787 3.99741823 17.85209651 +C 6.08204989 4.89424549 16.86138828 +H 4.29556867 4.22066325 17.83069473 +H 5.73444135 4.18633329 18.86710217 +H 5.48730704 2.93736517 17.61908697 +H 5.96730852 5.94138405 17.14337733 +H 7.71680614 3.75024058 17.12450748 +""", +) + + +entry( + index = 133, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.17714,0.0277852,-4.63016e-05,3.84214e-08,-1.24664e-11,-14852.5,-2.37678], Tmin=(298.15,'K'), Tmax=(744.89,'K')), NASAPolynomial(coeffs=[3.89907,0.00779882,-6.05487e-06,2.40128e-09,-3.77385e-13,-15407,-19.2368], Tmin=(744.89,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-122.714,'kJ/mol'), Cp0=(2.46511e-06,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.631193151904206 [kcal/mol] +Sf298: 10.275555399891875 [cal/(mol-K)] +39 +Ir -0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01076419 1.59067247 12.46234951 +Ir 2.7451738 1.58918565 12.45383943 +Ir 5.48497086 1.59279347 12.44355982 +Ir 1.36890127 3.95663797 12.4425977 +Ir 4.11899482 3.95933138 12.4445997 +Ir 6.85145226 3.95965098 12.44358433 +Ir 2.74618372 6.34221274 12.4425621 +Ir 5.48489542 6.33446342 12.45388103 +Ir 8.22420775 6.34239546 12.44268109 +Ir -0.01300492 -0.00201309 14.64612094 +Ir 2.74909465 -0.00282871 14.64549565 +Ir 5.48188663 -0.03974503 14.65293973 +Ir 1.36722631 2.38903589 14.64626326 +Ir 4.06163676 2.35615375 14.75503174 +Ir 6.89949332 2.3533431 14.75228184 +Ir 2.70031832 4.77833387 14.65423948 +Ir 5.47835686 4.81052217 14.75484967 +Ir 8.26340686 4.77826628 14.65309083 +O 5.54145764 3.13832092 17.36509219 +N 5.49442072 3.16547061 15.95692661 +H 4.73331833 3.60671489 17.64736249 +""", +) + + +entry( + index = 134, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50046,0.0507216,-6.33191e-05,4.40957e-08,-1.2548e-11,-55853.6,35.7725], Tmin=(298.15,'K'), Tmax=(833.08,'K')), NASAPolynomial(coeffs=[3.26198,0.0230547,-1.35055e-05,4.23447e-09,-5.8646e-13,-56813.8,9.02413], Tmin=(833.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.94683452432803 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 135, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 136, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.99052,0.0144944,-3.0928e-05,3.45008e-08,-1.51395e-11,4324.08,-8.78389], Tmin=(298.15,'K'), Tmax=(558.349,'K')), NASAPolynomial(coeffs=[3.4483,0.00405069,-2.87058e-06,9.99777e-10,-1.39203e-13,4161.29,-14.9672], Tmin=(558.349,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.494,'kJ/mol'), Cp0=(0.311227,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.62939251932949 [kcal/mol] +Sf298: 11.479780321121856 [cal/(mol-K)] +38 +Ir 0.0 0.0 8.0 +Ir 2.74428142 0.0 8.0 +Ir 5.48856284 0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir -0.01933784 1.58249604 12.48304243 +Ir 2.74429184 1.57773631 12.43636412 +Ir 5.49577524 1.58750933 12.45549627 +Ir 1.36759063 3.95462028 12.44250748 +Ir 4.12397541 3.96221254 12.44856557 +Ir 6.85127831 3.95969225 12.44789215 +Ir 2.7425959 6.33290142 12.44225315 +Ir 5.48227981 6.31591186 12.46334219 +Ir 8.22874648 6.33203313 12.43830243 +Ir -0.00204637 -0.02501972 14.65012908 +Ir 2.75187953 -0.00031041 14.64465797 +Ir 5.47873629 -0.01676442 14.64801156 +Ir 1.38148032 2.37145065 14.65027326 +Ir 4.05960108 2.33672791 14.63632181 +Ir 6.89729703 2.32931313 14.71142446 +Ir 2.72970279 4.74394168 14.64939311 +Ir 5.47876695 4.76835294 14.76366226 +Ir 8.27646066 4.76595502 14.63643083 +N 6.41978077 2.8962313 17.10328679 +C 5.97273357 3.71188074 16.34578029 +""", +) + + +entry( + index = 137, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.44128,0.0410475,-2.68767e-05,9.18103e-09,-1.26972e-12,-13688.3,13.6058], Tmin=(298.15,'K'), Tmax=(995.69,'K')), NASAPolynomial(coeffs=[-0.174541,0.0367609,-2.16276e-05,6.47578e-09,-7.93667e-13,-13980.3,7.30032], Tmin=(995.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.963,'kJ/mol'), Cp0=(8.32196,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ir,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.869432543723303 [kcal/mol] +Sf298: 32.812755246261965 [cal/(mol-K)] +46 +Ir -0.0 0.0 8.0 +Ir 2.74428142 -0.0 8.0 +Ir 5.48856284 -0.0 8.0 +Ir 1.37214071 2.37661742 8.0 +Ir 4.11642213 2.37661742 8.0 +Ir 6.86070354 2.37661742 8.0 +Ir 2.74428142 4.75323485 8.0 +Ir 5.48856284 4.75323485 8.0 +Ir 8.23284425 4.75323485 8.0 +Ir 1.37214071 0.79220581 10.24069639 +Ir 4.11642213 0.79220581 10.24069639 +Ir 6.86070354 0.79220581 10.24069639 +Ir 2.74428142 3.16882323 10.24069639 +Ir 5.48856284 3.16882323 10.24069639 +Ir 8.23284425 3.16882323 10.24069639 +Ir 4.11642213 5.54544065 10.24069639 +Ir 6.86070354 5.54544065 10.24069639 +Ir 9.60498496 5.54544065 10.24069639 +Ir 0.00331845 1.58079727 12.44682692 +Ir 2.74713378 1.58185855 12.4488831 +Ir 5.49209688 1.58913456 12.44491341 +Ir 1.37589762 3.95853096 12.44686384 +Ir 4.1328257 3.96680224 12.46323967 +Ir 6.84930515 3.96698951 12.46865333 +Ir 2.75289997 6.33155482 12.44410106 +Ir 5.49112125 6.31851397 12.46359418 +Ir 8.22878989 6.33049168 12.44553737 +Ir -0.003111 0.00086957 14.64906482 +Ir 2.75783665 -0.0017517 14.64588096 +Ir 5.49139044 -0.00514009 14.65220833 +Ir 1.37383036 2.37258241 14.65310718 +Ir 4.12072597 2.36090003 14.64522697 +Ir 6.87326833 2.35656483 14.64727468 +Ir 2.74107197 4.75174417 14.65109938 +Ir 5.48523327 4.74588164 14.87312062 +Ir 8.25447574 4.75080769 14.64850315 +C 4.56640332 3.78138732 17.71524239 +C 5.624948 6.05939291 17.70352257 +C 5.61377237 4.67723049 17.05490958 +H 4.76029483 3.74185676 18.79675464 +H 4.59988734 2.75260801 17.34307749 +H 3.5505367 4.16175253 17.5772929 +H 4.67923073 6.59049071 17.55871049 +H 5.77949589 5.94750497 18.78633886 +H 6.43192808 6.69361129 17.32347737 +H 6.59811738 4.2187937 17.19395448 + + The two lowest frequencies, 0.0 and 67.6 cm-1, where replaced by the 2D gas model.""", +) + diff --git a/input/thermo/libraries/Incite_Ni111_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Ni111_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..568e0dde8f --- /dev/null +++ b/input/thermo/libraries/Incite_Ni111_foundation_BEEF_vdW.py @@ -0,0 +1,6830 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ni111_foundation_BEEF_vdW" +shortDesc = u"INCITE Ni111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ni111 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Ni", + facet = "fcc111", +) + +entry( + index = 0, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831888 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 1, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69742,0.06518,-7.21784e-05,4.55442e-08,-1.2001e-11,-57601.4,41.5349], Tmin=(298.15,'K'), Tmax=(878.475,'K')), NASAPolynomial(coeffs=[2.92629,0.035019,-2.06767e-05,6.45881e-09,-8.77598e-13,-58765.1,10.4378], Tmin=(878.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.471,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.00215819016378 [kcal/mol] +Sf298: 73.66024653495668 [cal/(mol-K)] +O 14.16545989 10.39160808 10.39160808 +O 13.82902417 12.62790045 12.62790045 +C 12.12483695 11.11374759 11.11374759 +C 10.96874253 11.23461611 11.23461611 +C 13.4421139 11.49449917 11.49449917 +H 12.17960735 10.09646554 10.09646554 +H 11.95781514 11.79923889 11.79923889 +H 11.10440217 10.54228739 10.54228739 +H 10.90506579 12.24827598 12.24827598 +H 10.02211416 10.99780033 10.99780033 +H 14.97370802 10.71985322 10.71985322 +""", +) + + +entry( + index = 2, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.28194,0.085798,-9.35331e-05,5.66785e-08,-1.42093e-11,-43875.5,48.1277], Tmin=(298.15,'K'), Tmax=(919.12,'K')), NASAPolynomial(coeffs=[3.95135,0.0456148,-2.79542e-05,9.11201e-09,-1.27121e-12,-45572.8,4.3612], Tmin=(919.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.226,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.17789814628934 [kcal/mol] +Sf298: 79.334711524932 [cal/(mol-K)] +O 14.07806193 12.58738203 12.58738203 +O 11.52001758 13.23842614 13.23842614 +C 12.4309327 10.98212992 10.98212992 +C 13.89937163 11.38645601 11.38645601 +C 11.48533814 11.92307627 11.92307627 +C 10.62538108 11.5362992 11.5362992 +H 12.31630273 9.98244822 9.98244822 +H 12.16938884 10.91934003 10.91934003 +H 14.53852842 10.58757672 10.58757672 +H 14.17398061 11.58143704 11.58143704 +H 10.57360213 10.50104756 10.50104756 +H 9.96019041 12.2465874 12.2465874 +H 14.9460337 12.96441545 12.96441545 +H 12.31843209 13.37307734 13.37307734 +""", +) + + +entry( + index = 3, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46375,0.0740133,-7.31879e-05,4.28974e-08,-1.07942e-11,3959.54,45.4926], Tmin=(298.15,'K'), Tmax=(901.706,'K')), NASAPolynomial(coeffs=[2.03404,0.0451888,-2.52377e-05,7.44588e-09,-9.6518e-13,2787.72,14.8169], Tmin=(901.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.630702606139971 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 4, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0464324,0.0241293,-2.14366e-05,1.12924e-08,-2.6868e-12,23687.8,0.834188], Tmin=(298.15,'K'), Tmax=(843.104,'K')), NASAPolynomial(coeffs=[1.0303,0.0190209,-1.2348e-05,4.10574e-09,-5.55788e-13,23506.2,-4.17665], Tmin=(843.104,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(197.17,'kJ/mol'), Cp0=(2.37982,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.840024733895966 [kcal/mol] +Sf298: 13.717052765286859 [cal/(mol-K)] +41 +Ni 0.07626389 -0.04625764 8.08691765 +Ni 2.52500741 0.09726588 8.10768967 +Ni 4.96679308 -0.03348211 8.07566799 +Ni 1.17519304 2.14503454 8.07558305 +Ni 3.84600176 2.14034501 8.06895813 +Ni 6.29301483 2.25451683 8.07951917 +Ni 2.51535009 4.40614606 8.08578879 +Ni 4.95867675 4.29965821 8.10207069 +Ni 7.59861523 4.33654358 8.06322116 +Ni 1.24312079 0.73874404 10.04626334 +Ni 3.80324631 0.73736331 10.08391963 +Ni 6.28568 0.71773196 9.99100562 +Ni 2.52815931 2.85749304 9.96771328 +Ni 5.05115078 2.87513808 10.07512112 +Ni 7.54158362 2.94055246 10.05828997 +Ni 3.76811892 5.06839163 10.05791374 +Ni 6.26844588 5.08606953 9.96662431 +Ni 8.81779258 5.09220535 10.05862625 +Ni -0.03658217 1.52477379 12.04362402 +Ni 2.48244588 1.43520311 12.06419211 +Ni 5.08373065 1.43262631 12.08534931 +Ni 1.3314237 3.61240793 11.98539141 +Ni 3.76796492 3.57681902 12.02597758 +Ni 6.24507765 3.64011121 12.07803834 +Ni 2.51282835 5.81008121 12.08316349 +Ni 5.09515858 5.79015477 12.08317082 +Ni 7.57409616 5.82245796 12.03716494 +Ni 0.09319611 0.06451513 13.9442284 +Ni 2.53067731 -0.08969065 13.98340095 +Ni 5.05752041 -0.05624926 14.23868204 +Ni 1.21640001 2.21106075 13.9996008 +Ni 3.69294343 2.18623604 14.21115483 +Ni 6.33057373 2.25355937 14.2384559 +Ni 2.50253872 4.31171807 13.99862124 +Ni 4.90890309 4.3914819 13.97164809 +Ni 7.59021248 4.37330957 13.96614024 +N 5.02201598 1.46860394 15.20400822 +C 4.99100127 1.48670978 16.67507209 +H 6.00229512 1.34261993 17.06589583 +H 4.60304239 2.44738919 17.02539769 +H 4.34527982 0.6833429 17.04048807 +""", +) + + +entry( + index = 5, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48315,0.0854443,-8.08683e-05,4.45113e-08,-1.05265e-11,2026.66,49.0656], Tmin=(298.15,'K'), Tmax=(944.503,'K')), NASAPolynomial(coeffs=[1.92714,0.0540613,-3.10275e-05,9.33149e-09,-1.21467e-12,626.858,13.7384], Tmin=(944.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.2027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396357,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.06657029385451 [kcal/mol] +Sf298: 79.6297032100688 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 6, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82264,0.0856627,-9.22761e-05,5.79861e-08,-1.53777e-11,-25151.4,47.6591], Tmin=(298.15,'K'), Tmax=(871.049,'K')), NASAPolynomial(coeffs=[3.39949,0.0478993,-2.72346e-05,8.19777e-09,-1.08562e-12,-26583.6,9.12858], Tmin=(871.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44561,0.0769557,-8.83738e-05,5.6041e-08,-1.46248e-11,-49286.1,44.0458], Tmin=(298.15,'K'), Tmax=(890.66,'K')), NASAPolynomial(coeffs=[4.05406,0.0387781,-2.40686e-05,7.90157e-09,-1.11072e-12,-50799.9,4.02511], Tmin=(890.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.681,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.12719910101212 [kcal/mol] +Sf298: 75.89745898571378 [cal/(mol-K)] +O 13.43387096 10.2364021 10.2364021 +O 14.0874797 12.3249539 12.3249539 +C 10.76471065 10.81643013 10.81643013 +C 11.73965563 11.89646342 11.89646342 +C 13.19075304 11.55940987 11.55940987 +C 11.37930358 13.16385642 13.16385642 +H 11.01314341 10.4004686 10.4004686 +H 10.7869488 9.98428732 9.98428732 +H 9.75050707 11.21332804 11.21332804 +H 12.11575006 13.90817161 13.90817161 +H 10.34464054 13.47373594 13.47373594 +H 14.39334551 10.11401013 10.11401013 +""", +) + + +entry( + index = 8, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.1642,0.0215584,-3.41174e-05,2.84936e-08,-9.52333e-12,38488.7,-5.66962], Tmin=(298.15,'K'), Tmax=(714.485,'K')), NASAPolynomial(coeffs=[3.55839,0.00815451,-5.97674e-06,2.23594e-09,-3.356e-13,38146.6,-16.4153], Tmin=(714.485,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(321.271,'kJ/mol'), Cp0=(0.13224,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 78.58132996544032 [kcal/mol] +Sf298: 12.131926040983203 [cal/(mol-K)] +39 +Ni 0.0578037 0.05134139 8.05656958 +Ni 2.51778309 -0.06464666 8.09338965 +Ni 4.95735051 0.03936973 8.06491364 +Ni 1.19585006 2.22895225 8.08828509 +Ni 3.82753951 2.21419953 8.11177132 +Ni 6.28325536 2.1252773 8.04841552 +Ni 2.51806483 4.28220817 8.06342364 +Ni 4.97548646 4.3929481 8.03763062 +Ni 7.57883546 4.37841965 8.05823695 +Ni 1.27429704 0.74501214 9.99798731 +Ni 3.74849027 0.73732153 10.0294881 +Ni 6.27281494 0.71146701 10.01532695 +Ni 2.50381444 2.89219929 10.04906517 +Ni 5.079547 2.94742772 10.0296227 +Ni 7.50475065 2.92272306 10.07351847 +Ni 3.75876185 5.09656355 10.00083024 +Ni 6.28228673 5.04005904 10.06234842 +Ni 8.82300057 5.0916545 9.98914529 +Ni -0.00960248 1.42210651 12.02449938 +Ni 2.5023142 1.44546964 12.0813125 +Ni 5.0083305 1.50889423 12.03635205 +Ni 1.21167903 3.65410308 12.07770804 +Ni 3.8256544 3.61069253 12.03538077 +Ni 6.28961755 3.64501092 12.1201825 +Ni 2.52600391 5.80747823 11.99827739 +Ni 4.99156374 5.8184599 12.05408818 +Ni 7.56328268 5.75473138 12.04263251 +Ni -0.02743937 0.00515504 14.01397109 +Ni 2.57162014 0.01722353 13.95540238 +Ni 5.03627458 -0.01115591 13.97720448 +Ni 1.2447384 2.11616975 13.95735033 +Ni 3.70498093 2.19180316 13.95933354 +Ni 6.28013173 2.11480867 14.19656668 +Ni 2.53721405 4.38649786 13.95368951 +Ni 4.96862798 4.38294907 14.20659052 +Ni 7.59153166 4.37605417 14.23916681 +N 6.23144613 3.7703267 16.52545945 +N 6.26694501 3.6016042 15.26606854 +H 6.14721418 2.87835892 17.03414766 +""", +) + + +entry( + index = 9, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0298603,0.0273578,-4.46611e-05,3.68143e-08,-1.19286e-11,31700.8,-1.57167], Tmin=(298.15,'K'), Tmax=(743.985,'K')), NASAPolynomial(coeffs=[3.50997,0.00832628,-6.29069e-06,2.43181e-09,-3.75208e-13,31174.1,-17.6025], Tmin=(743.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(264.195,'kJ/mol'), Cp0=(0.000318077,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 64.74256242790314 [kcal/mol] +Sf298: 9.397553156881969 [cal/(mol-K)] +39 +Ni -0.05393902 -0.0108284 8.0592564 +Ni 2.60965826 0.01496194 8.11587957 +Ni 5.03605642 0.11811045 8.12460809 +Ni 1.30385483 2.27409544 8.11660376 +Ni 3.75523201 2.18693908 8.01962904 +Ni 6.3864534 2.1593169 8.14573798 +Ni 2.6122365 4.32678723 8.11130516 +Ni 5.05215102 4.47574169 8.13698752 +Ni 7.52402908 4.36089066 8.01744089 +Ni 1.24997739 0.73291963 9.94423503 +Ni 3.78896797 0.81790779 10.08879751 +Ni 6.31211559 0.73107763 10.10218758 +Ni 2.5851854 2.89539271 10.09438523 +Ni 5.03073353 2.93048094 9.9834421 +Ni 7.57703104 2.98371403 10.05600231 +Ni 3.78437696 5.12002851 10.09130803 +Ni 6.36494286 5.08345331 10.04574259 +Ni 8.80500245 5.08897466 9.9832301 +Ni 0.05114656 1.52822813 12.02225299 +Ni 2.4772033 1.44129168 12.14605642 +Ni 5.09308551 1.52448068 12.08967925 +Ni 1.33967869 3.6522895 12.07442911 +Ni 3.85308972 3.66568713 12.08950272 +Ni 6.27458396 3.63695545 12.08542586 +Ni 2.51267794 5.8052128 12.08103043 +Ni 5.11144285 5.81073723 12.02451189 +Ni 7.59244217 5.87591383 12.05338111 +Ni 0.09359885 0.04708081 13.97585299 +Ni 2.53479574 -0.07029717 14.01649125 +Ni 5.05238526 0.01506415 13.99724308 +Ni 1.19831144 2.2418241 14.02346461 +Ni 3.63724681 2.11411429 14.1589496 +Ni 6.33346316 2.16119531 14.15552745 +Ni 2.53660619 4.38829438 14.01659185 +Ni 5.03487444 4.38728081 14.17122587 +Ni 7.62134459 4.41184858 14.01762579 +N 4.32202692 2.56849686 16.27105083 +C 5.04556194 2.88300098 15.27109309 +H 4.5864138 1.79928979 16.88634392 +""", +) + + +entry( + index = 10, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.821084,0.0392198,-3.63704e-05,1.95436e-08,-4.57937e-12,10993.6,13.007], Tmin=(298.15,'K'), Tmax=(901.056,'K')), NASAPolynomial(coeffs=[1.67434,0.0281421,-1.79292e-05,5.89942e-09,-7.93784e-13,10543.9,1.22803], Tmin=(901.056,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.7365,'kJ/mol'), Cp0=(8.86565,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.255749455613827 [kcal/mol] +Sf298: 36.892855843913544 [cal/(mol-K)] +44 +Ni -0.06282202 -0.03678306 8.02799998 +Ni 2.57691322 -0.02694984 8.10905235 +Ni 5.00869135 0.0855113 8.02779979 +Ni 1.24807685 2.25654558 8.04600279 +Ni 3.70327582 2.14101361 8.05302337 +Ni 6.33685742 2.16010559 8.10040891 +Ni 2.5784319 4.31185707 8.06094639 +Ni 5.01968856 4.43284455 8.04233329 +Ni 7.47891702 4.3222113 8.01768008 +Ni 1.20668165 0.74515606 9.94473744 +Ni 3.81373281 0.7319103 10.05533743 +Ni 6.29068534 0.68878688 9.9832397 +Ni 2.5273312 2.86895769 10.00638976 +Ni 4.98998681 2.93387674 9.98838426 +Ni 7.55652566 2.90835313 10.07100089 +Ni 3.78189537 5.08483445 10.05893834 +Ni 6.30214018 5.01600618 9.99983567 +Ni 8.75165256 5.10266597 9.96429971 +Ni -0.0667384 1.45665891 12.04231612 +Ni 2.48376294 1.41876303 12.0102002 +Ni 5.08745955 1.48970167 12.04595621 +Ni 1.303627 3.66248755 12.01800791 +Ni 3.69900946 3.63194774 12.04086166 +Ni 6.2837999 3.5707333 12.05878916 +Ni 2.50511357 5.77583466 12.01897546 +Ni 5.08597883 5.81382365 12.04505253 +Ni 7.47659516 5.81778613 12.09021391 +Ni 0.02652103 -0.00371818 13.96484119 +Ni 2.50995886 0.08671895 14.04045147 +Ni 5.01146447 0.00822901 13.96872105 +Ni 1.19922927 2.16938177 13.95342841 +Ni 3.82403787 2.15639808 13.94393412 +Ni 6.27478942 2.25768622 14.32385552 +Ni 2.51356511 4.40621098 14.03343522 +Ni 4.98767882 4.34334565 13.94054406 +Ni 7.57600654 4.33806549 13.96318442 +O 6.31707111 1.33635368 18.40400475 +C 6.28038351 1.08547598 16.98126638 +C 6.29647134 2.43787601 16.29085305 +H 5.37007911 0.52350412 16.72121116 +H 7.149074 0.47855137 16.6834937 +H 5.42002766 3.02614541 16.5819676 +H 7.19246711 2.99886103 16.57638062 +H 6.29400179 0.48658721 18.86256051 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 11, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.546425,0.024413,-3.69372e-05,2.81659e-08,-8.4708e-12,5261.27,1.03663], Tmin=(298.15,'K'), Tmax=(793.361,'K')), NASAPolynomial(coeffs=[2.65358,0.00827939,-6.434e-06,2.53431e-09,-3.94023e-13,4753.5,-13.6609], Tmin=(793.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.8894,'kJ/mol'), Cp0=(3.35344e-06,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.740688457142682 [kcal/mol] +Sf298: 7.532200473509497 [cal/(mol-K)] +39 +Ni -0.01263141 0.08039371 8.06847225 +Ni 2.42295368 -0.06399769 8.06689889 +Ni 5.07711009 -0.02636717 8.09296562 +Ni 1.33989598 2.13091886 8.09928574 +Ni 3.77663493 2.24520071 8.09032899 +Ni 6.23388305 2.14475511 8.06170664 +Ni 2.45807196 4.31692439 8.02412959 +Ni 5.07937899 4.29054288 8.08209537 +Ni 7.53309979 4.42338678 8.09421041 +Ni 1.24278013 0.71682145 10.0511728 +Ni 3.72620707 0.71212439 9.93733867 +Ni 6.28589546 0.72963381 10.06414417 +Ni 2.52614857 2.94785027 10.04031861 +Ni 5.05443761 2.88098079 10.06821864 +Ni 7.54034096 2.88602483 9.99786309 +Ni 3.75572517 5.07303671 9.95236822 +Ni 6.2683427 5.06407955 10.05669571 +Ni 8.81436178 5.05503622 10.04298346 +Ni 0.02750007 1.45214345 12.06729097 +Ni 2.51513502 1.51388151 12.02402209 +Ni 4.95390848 1.40072662 12.01222153 +Ni 1.21009575 3.58400634 12.09177154 +Ni 3.83788286 3.58953502 12.0757707 +Ni 6.32037197 3.65876043 12.06650793 +Ni 2.51912252 5.84908488 12.08567161 +Ni 4.97093393 5.76079807 12.0315614 +Ni 7.57704255 5.78133613 12.02769631 +Ni 0.0022094 -0.02882079 14.02603318 +Ni 2.51304788 0.01313504 13.95355933 +Ni 4.99178352 -0.02475491 13.99132561 +Ni 1.26020686 2.14647908 14.20394451 +Ni 3.71089017 2.15645606 13.99332444 +Ni 6.17891146 2.13192655 14.12331759 +Ni 2.5589122 4.36826906 13.97895161 +Ni 4.99976553 4.38017306 14.01773855 +Ni 7.5139323 4.38958023 14.19939391 +O 7.47198754 2.88471198 16.57933267 +C 7.43687314 2.86531478 15.23272573 +H 6.73143217 2.37135705 16.95080722 +""", +) + + +entry( + index = 12, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03603,0.0470059,-5.46396e-05,3.31841e-08,-8.15831e-12,32479.1,10.1609], Tmin=(298.15,'K'), Tmax=(938.093,'K')), NASAPolynomial(coeffs=[2.6565,0.0227283,-1.58126e-05,5.58586e-09,-8.01995e-13,31411.3,-16.9374], Tmin=(938.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(268.589,'kJ/mol'), Cp0=(3.7145e-08,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 66.05691798144926 [kcal/mol] +Sf298: 9.384832932417227 [cal/(mol-K)] +42 +Ni -0.08569584 0.01342503 8.10218292 +Ni 2.57379524 -0.00010552 8.06792751 +Ni 5.02306433 0.11680986 8.09001509 +Ni 1.2480209 2.31684647 8.09476545 +Ni 3.69178768 2.17464203 8.1049544 +Ni 6.32260905 2.1796083 8.06004669 +Ni 2.57474373 4.35514293 8.02410789 +Ni 5.0224601 4.47602263 8.09026088 +Ni 7.46495639 4.35726901 8.08916062 +Ni 1.27945167 0.78496034 9.94144503 +Ni 3.74933627 0.75574758 10.0286656 +Ni 6.26017168 0.81778995 10.09534575 +Ni 2.50909379 2.95317347 10.07879554 +Ni 5.01918824 2.95700086 9.98675103 +Ni 7.49316356 2.93215046 10.06837593 +Ni 3.74075396 5.09998111 10.05003933 +Ni 6.27418923 5.12083637 10.06394567 +Ni 8.81381097 5.09854321 9.97083572 +Ni 0.06309761 1.4681713 12.05642445 +Ni 2.51412421 1.5679408 12.15996132 +Ni 4.989638 1.51615874 12.06607757 +Ni 1.1984944 3.64807361 12.06252423 +Ni 3.80035322 3.65291242 12.08145989 +Ni 6.24891458 3.70244726 12.08165791 +Ni 2.48528239 5.92884504 12.06303929 +Ni 5.0007958 5.80566337 12.01916432 +Ni 7.57343823 5.78788181 12.02237655 +Ni 0.06918202 -0.0553221 13.97998851 +Ni 2.49652169 0.01840693 13.96377226 +Ni 4.93856915 -0.01823485 13.98576261 +Ni 1.32060575 2.18495513 14.14553065 +Ni 3.72231165 2.17829152 14.1546728 +Ni 6.29486711 2.02328482 14.1207084 +Ni 2.47862714 4.46733563 13.93929876 +Ni 5.02190439 4.38820978 14.17060477 +Ni 7.52732159 4.394379 14.17463495 +C 6.28717797 2.62959568 16.06987905 +C 5.06689204 2.98859625 15.42290018 +C 7.50877431 2.99583491 15.43059908 +H 6.28784504 1.99440655 16.95815004 +H 4.14633625 2.65408344 15.97368162 +H 8.42740023 2.66978423 15.98384311 +""", +) + + +entry( + index = 13, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.30103,0.0145565,-2.13537e-05,1.57557e-08,-4.65148e-12,12455.6,-6.97136], Tmin=(298.15,'K'), Tmax=(790.964,'K')), NASAPolynomial(coeffs=[2.99852,0.00597223,-5.07472e-06,2.03521e-09,-3.14926e-13,12187,-14.7627], Tmin=(790.964,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.665,'kJ/mol'), Cp0=(9.96738e-07,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.489707614622578 [kcal/mol] +Sf298: 7.869827018142702 [cal/(mol-K)] +38 +Ni -0.07602242 -0.04397781 8.06451703 +Ni 2.58195366 -0.02728784 8.09315644 +Ni 5.01420094 0.08507402 8.07664724 +Ni 1.26718281 2.25022873 8.09306677 +Ni 3.71511183 2.1450214 8.05479819 +Ni 6.3511393 2.13422171 8.09404056 +Ni 2.58062063 4.30002288 8.0766592 +Ni 5.02362801 4.43263978 8.09377636 +Ni 7.47683616 4.31730466 8.03196381 +Ni 1.2382175 0.71524224 9.94803649 +Ni 3.78258824 0.75212105 10.0591666 +Ni 6.2816109 0.72063814 10.05454678 +Ni 2.54290984 2.89932329 10.05904706 +Ni 5.02381066 2.90027875 9.98955892 +Ni 7.53310413 2.93710669 10.04404034 +Ni 3.76513895 5.07960601 10.05446272 +Ni 6.3093006 5.05540395 10.04381726 +Ni 8.77795061 5.06816663 9.95566801 +Ni 0.00830087 1.51008517 12.0384692 +Ni 2.46128423 1.42096065 12.02312331 +Ni 5.0661844 1.45561281 12.06636637 +Ni 1.3228117 3.58665129 12.06544528 +Ni 3.79412672 3.65957542 12.06614614 +Ni 6.21823997 3.59009919 12.08634843 +Ni 2.46117467 5.76816319 12.02933792 +Ni 5.07640831 5.77437662 12.03847372 +Ni 7.53236611 5.873596 12.06548379 +Ni 0.00508078 0.00346489 13.95860518 +Ni 2.48790324 -0.02235058 13.99645191 +Ni 5.02813654 -0.04532556 14.00244248 +Ni 1.22423473 2.1654482 13.99641082 +Ni 3.69246869 2.13202352 14.13729474 +Ni 6.31061703 2.13475627 14.19533481 +Ni 2.47570523 4.37697965 14.00292982 +Ni 5.00385021 4.39814774 14.19465142 +Ni 7.58365787 4.37803746 13.95169481 +O 4.96242851 2.86646816 16.45358477 +N 4.98430224 2.87844706 15.22195363 +""", +) + + +entry( + index = 14, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 15, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2144,0.0361227,-3.94968e-05,2.34077e-08,-5.72062e-12,6311.52,11.6693], Tmin=(298.15,'K'), Tmax=(926.161,'K')), NASAPolynomial(coeffs=[2.51557,0.0200114,-1.34e-05,4.62044e-09,-6.48754e-13,5620.69,-6.0391], Tmin=(926.161,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(51.4635,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.404459975559073 [kcal/mol] +Sf298: 27.734964592146046 [cal/(mol-K)] +42 +Ni -0.06720851 0.04723848 8.09762686 +Ni 2.55325686 0.03911168 8.05162945 +Ni 5.00688799 -0.0640104 8.06915153 +Ni 1.24889368 2.12907433 8.07402515 +Ni 3.70232766 2.21027266 8.06987734 +Ni 6.32874573 2.21781467 8.0390733 +Ni 2.55801607 4.39316591 8.03796438 +Ni 5.00533039 4.28191497 8.09660555 +Ni 7.46780631 4.38320257 8.0744346 +Ni 1.26506566 0.70875228 10.00651583 +Ni 3.76642781 0.7357979 10.03618525 +Ni 6.19972587 0.73955524 10.04299155 +Ni 2.48854322 2.95016074 10.01508674 +Ni 5.01352933 2.84343551 10.04124582 +Ni 7.51603941 2.8871498 10.02949756 +Ni 3.77063813 5.09187151 10.03285048 +Ni 6.2445087 5.11175846 10.00003765 +Ni 8.78787789 5.02971145 10.02783636 +Ni 0.00191663 1.41019413 12.00911012 +Ni 2.52481412 1.51490154 12.02632551 +Ni 4.96456787 1.42662799 12.09119243 +Ni 1.16067609 3.58002677 12.05233393 +Ni 3.8035582 3.59501201 12.06678644 +Ni 6.24264694 3.6695531 11.9963247 +Ni 2.50246766 5.83777263 12.06683616 +Ni 4.97463773 5.79039559 12.14276422 +Ni 7.5722001 5.79589991 12.02822525 +Ni -0.00899662 0.03494605 14.02195929 +Ni 2.4853662 0.00591135 13.98341259 +Ni 5.02546601 -0.06756108 14.20663248 +Ni 1.3095431 2.14036059 13.98305961 +Ni 3.74117103 2.2064495 14.22429134 +Ni 6.35148652 2.23368842 14.11528798 +Ni 2.46821371 4.31390497 13.94150825 +Ni 5.05084782 4.33446474 14.00334014 +Ni 7.5118827 4.40217387 13.9841777 +O 6.48196261 1.20626413 17.25096963 +C 5.17209868 1.45945688 16.73709298 +C 5.10181712 1.46411334 15.22143144 +H 4.53489285 0.66302813 17.1337163 +H 4.7805273 2.42123766 17.10364643 +H 7.08073677 1.88000379 16.8947942 + + The two lowest frequencies, 0.0 and 71.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 16, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 17, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.448196,0.0247268,-2.44453e-05,1.58791e-08,-4.66299e-12,-1330.36,5.7706], Tmin=(298.15,'K'), Tmax=(748.444,'K')), NASAPolynomial(coeffs=[1.78234,0.0175966,-1.01553e-05,3.15044e-09,-4.11309e-13,-1530.07,-0.279283], Tmin=(748.444,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.9759,'kJ/mol'), Cp0=(8.31773,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5671534559675601 [kcal/mol] +Sf298: 29.287559617997065 [cal/(mol-K)] +42 +Ni -0.0 -0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01348673 1.45599627 12.10146287 +Ni 2.50597142 1.44618642 12.0658467 +Ni 5.03791907 1.45738865 12.10728254 +Ni 1.25425248 3.62516366 12.07187251 +Ni 3.76545901 3.62710464 12.06996619 +Ni 6.27643182 3.60258714 12.1066439 +Ni 2.51025369 5.80182634 12.07139188 +Ni 5.01863461 5.80076978 12.06491722 +Ni 7.5254986 5.80112216 12.06867447 +Ni 0.00333687 -0.01012398 14.07682884 +Ni 2.50294944 0.0035065 14.09111648 +Ni 5.01206289 -0.0117959 14.08029241 +Ni 1.26968355 2.18175044 14.0761593 +Ni 3.74267361 2.179269 14.06975528 +Ni 6.27699475 2.17533835 14.28575161 +Ni 2.511584 4.35635002 14.09450525 +Ni 5.00722384 4.36934157 14.07164968 +Ni 7.54282435 4.36934274 14.07584044 +N 6.36686522 2.18077274 16.34003755 +N 5.16664215 2.43669779 17.16270778 +H 7.05252113 2.87428731 16.63607691 +H 6.73376666 1.28694091 16.66438158 +H 4.48924369 1.73704 16.85241781 +H 4.79045136 3.31510576 16.79965649 + + The two lowest frequencies, 0.0 and 55.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.650112,0.0331185,-2.26964e-05,8.18226e-09,-1.22346e-12,-3098.27,9.9368], Tmin=(298.15,'K'), Tmax=(1076.51,'K')), NASAPolynomial(coeffs=[0.771466,0.0284184,-1.69585e-05,5.13117e-09,-6.31554e-13,-3438.07,2.81704], Tmin=(1076.51,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-26.4416,'kJ/mol'), Cp0=(8.31452,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.986595587098159 [kcal/mol] +Sf298: 30.134712015890884 [cal/(mol-K)] +44 +Ni -0.04496876 0.04186159 8.05030669 +Ni 2.53235348 0.02284235 8.11423245 +Ni 5.00039877 -0.07029024 8.07392028 +Ni 1.25022555 2.14432815 8.12221986 +Ni 3.72275278 2.17805864 8.12174137 +Ni 6.33685892 2.22130117 8.03704138 +Ni 2.56218283 4.3648598 8.06034806 +Ni 5.02344553 4.26453983 8.04519007 +Ni 7.44548211 4.37415422 8.03313898 +Ni 1.22987482 0.70419138 10.03607518 +Ni 3.79110687 0.70599445 10.0607866 +Ni 6.25519393 0.73133612 9.97335222 +Ni 2.51517694 2.93216799 10.06591196 +Ni 5.03978738 2.88194557 10.05702566 +Ni 7.49945679 2.91732603 10.09874617 +Ni 3.76736307 5.08640076 9.97013258 +Ni 6.25804881 5.07266617 10.08855448 +Ni 8.76828361 5.01450351 9.96243541 +Ni -0.01618781 1.44670716 12.06712347 +Ni 2.47149142 1.42128768 11.979529 +Ni 5.07455341 1.43834851 12.08848958 +Ni 1.27469962 3.64913007 12.09919027 +Ni 3.79301053 3.68354552 12.07017704 +Ni 6.23199435 3.61083382 12.17398694 +Ni 2.45786337 5.77500885 11.99457141 +Ni 4.99483018 5.79616858 12.09773504 +Ni 7.56635335 5.78346712 12.07811603 +Ni -0.06329878 0.00125583 14.05855173 +Ni 2.54014036 0.03388152 13.95338643 +Ni 5.03787317 -0.02085767 14.07611754 +Ni 1.25889082 2.13241679 13.95370219 +Ni 3.70624189 2.17427806 13.9206653 +Ni 6.26698312 2.09939047 14.17397224 +Ni 2.54876257 4.3762871 14.06853248 +Ni 4.97102653 4.4012474 14.17391806 +Ni 7.60025554 4.3804986 14.11711419 +O 6.29392369 3.62672924 15.44007294 +C 6.3405807 3.64226805 16.89319725 +C 5.08132867 3.05004326 17.50048215 +H 7.23104714 3.07510291 17.18609958 +H 6.47316636 4.68782646 17.19168912 +H 4.19823419 3.62451689 17.20909308 +H 4.94293989 2.0115089 17.18759674 +H 5.16520335 3.0748401 18.59051751 + + The two lowest frequencies, 0.0 and 30.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 19, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83638,0.0368162,-2.56538e-05,7.69767e-09,-2.59278e-13,22088.9,14.8414], Tmin=(298.15,'K'), Tmax=(876.194,'K')), NASAPolynomial(coeffs=[0.193414,0.0302482,-1.9029e-05,6.1718e-09,-8.2675e-13,21629.6,4.72604], Tmin=(876.194,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(182.048,'kJ/mol'), Cp0=(8.3145,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.636463760362446 [kcal/mol] +Sf298: 28.375206650070844 [cal/(mol-K)] +44 +Ni 0.01025113 0.08362706 8.0970228 +Ni 2.45538987 -0.02044558 8.10718438 +Ni 5.10539006 -0.05128658 8.0773041 +Ni 1.29113647 2.14963023 8.06613966 +Ni 3.75413579 2.24397547 8.10310738 +Ni 6.19168225 2.13611001 8.1128155 +Ni 2.44900453 4.2944547 8.10473744 +Ni 5.06899469 4.32065676 8.05760462 +Ni 7.53006513 4.43854774 8.11003197 +Ni 1.24629789 0.73822788 10.07500954 +Ni 3.80067657 0.71490947 9.97132207 +Ni 6.28547583 0.72563956 10.08071153 +Ni 2.47067404 2.8814684 10.08047664 +Ni 5.00195387 2.94585899 10.0645189 +Ni 7.52056607 2.89729046 10.00555626 +Ni 3.76763532 5.07600978 9.9806186 +Ni 6.24524654 5.05920548 10.05937851 +Ni 8.7976979 5.07638661 10.078237 +Ni -0.01961882 1.46713087 12.08566743 +Ni 2.57026369 1.40497902 12.04535675 +Ni 5.00378585 1.51125737 12.04851214 +Ni 1.20165103 3.66496538 12.0901716 +Ni 3.68500492 3.59238841 12.08424205 +Ni 6.31068728 3.58585705 12.0983462 +Ni 2.55094388 5.78213788 12.06817254 +Ni 4.99816054 5.85101256 12.08239968 +Ni 7.47155941 5.78443788 12.05178628 +Ni 0.00154359 -0.02168985 14.03984423 +Ni 2.51196386 -0.01841663 14.00637762 +Ni 4.96893632 -0.00468984 13.97251713 +Ni 1.31973317 2.14882127 14.18360036 +Ni 3.80731517 2.17028027 14.0083672 +Ni 6.2477307 2.12887281 14.22146509 +Ni 2.51955931 4.38940666 14.02534882 +Ni 4.95002369 4.37004653 13.98589773 +Ni 7.50495709 4.37414006 14.21639023 +C 7.6498596 2.92616781 16.76857143 +C 6.32893408 2.68899584 17.52060978 +C 7.55081419 2.86824938 15.26615833 +H 8.39757511 2.18740829 17.08966709 +H 8.05709923 3.91135438 17.03929253 +H 6.50361308 2.7642705 18.59625405 +H 5.92482575 1.69771182 17.30390899 +H 5.58011681 3.43244547 17.23812843 + + The two lowest frequencies, 0.0 and 57.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 20, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6696,0.0637091,-6.80418e-05,4.17746e-08,-1.08211e-11,-14992.1,41.4209], Tmin=(298.15,'K'), Tmax=(885.101,'K')), NASAPolynomial(coeffs=[2.43037,0.0361411,-2.13204e-05,6.58277e-09,-8.80734e-13,-16071.9,12.7367], Tmin=(885.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.22,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.383333915962986 [kcal/mol] +Sf298: 73.18113686981803 [cal/(mol-K)] +O 14.4921279 12.42766262 12.42766262 +C 12.91056225 10.89154377 10.89154377 +C 11.81762863 11.9110617 11.9110617 +C 14.24935669 11.33189981 11.33189981 +C 10.64819377 11.70880807 11.70880807 +H 12.63171048 9.95071908 9.95071908 +H 13.11536339 10.61737139 10.61737139 +H 12.02875189 12.87591745 12.87591745 +H 15.03900734 10.54806829 10.54806829 +H 10.40247611 10.76173166 10.76173166 +H 9.8930195 12.48340781 12.48340781 +""", +) + + +entry( + index = 21, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56141,0.0490535,-4.2174e-05,1.98226e-08,-3.94714e-12,31995.2,13.2832], Tmin=(298.15,'K'), Tmax=(1074.71,'K')), NASAPolynomial(coeffs=[0.641728,0.0334066,-2.0331e-05,6.27029e-09,-7.93965e-13,31091.9,-7.29654], Tmin=(1074.71,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(264.083,'kJ/mol'), Cp0=(0.000151293,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 65.13491512402148 [kcal/mol] +Sf298: 11.736261995613111 [cal/(mol-K)] +45 +Ni 0.02779841 0.00012347 8.09970646 +Ni 2.47014476 0.13238722 8.16083797 +Ni 4.92749461 0.01295003 8.02670323 +Ni 1.1476409 2.18848777 8.07448053 +Ni 3.80705942 2.18729952 8.12463163 +Ni 6.24305084 2.34147421 8.1711682 +Ni 2.47929788 4.48289517 8.10734851 +Ni 4.91342349 4.3665826 8.0465541 +Ni 7.57908698 4.36591995 8.12114909 +Ni 1.16400454 0.79855597 10.0709449 +Ni 3.79215018 0.74283905 10.06340492 +Ni 6.21505413 0.7429033 9.93904701 +Ni 2.4453301 2.9397797 9.96448947 +Ni 4.96725082 2.98594063 10.12915427 +Ni 7.52269106 2.94057883 10.15146444 +Ni 3.76277007 5.10352058 10.10899948 +Ni 6.22070188 5.10318671 9.95494025 +Ni 8.75084631 5.15603362 10.09510823 +Ni -0.08441904 1.48595099 12.11066408 +Ni 2.48829535 1.4569256 11.97151738 +Ni 5.03883247 1.51215193 12.06394439 +Ni 1.27361302 3.70983713 12.06387645 +Ni 3.66849382 3.64938993 12.10954039 +Ni 6.24542991 3.66588502 12.07127122 +Ni 2.48691277 5.88779073 12.05400629 +Ni 4.9962546 5.82582543 12.15831747 +Ni 7.45839853 5.8142641 12.16512934 +Ni 0.01447301 0.02541373 14.13532673 +Ni 2.43454921 0.11906774 14.01840112 +Ni 4.94925997 0.02961663 14.1033923 +Ni 1.31701552 2.24493134 13.96179224 +Ni 3.71636593 2.15571397 13.98403001 +Ni 6.20311183 2.2296104 14.18279586 +Ni 2.44596102 4.44383914 14.0033943 +Ni 4.98065377 4.37330907 14.09862508 +Ni 7.53476679 4.31108748 14.10481408 +C 6.2867408 2.21448965 16.53559302 +C 6.26511522 3.53932534 15.70597646 +C 6.27342866 0.89978759 15.68739873 +H 7.19161037 2.21359004 17.15167908 +H 5.40927727 2.20653876 17.18918881 +H 5.38543802 4.1585808 16.00175769 +H 7.1512657 4.16585985 15.97798082 +H 5.40378589 0.27179967 15.99254545 +H 7.17503863 0.28435969 15.95614545 +""", +) + + +entry( + index = 22, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87315,0.077504,-9.48473e-05,6.51683e-08,-1.83951e-11,-11310.7,42.0009], Tmin=(298.15,'K'), Tmax=(836.363,'K')), NASAPolynomial(coeffs=[4.673,0.0366275,-2.15299e-05,6.7218e-09,-9.23158e-13,-12740.1,2.29852], Tmin=(836.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.3926,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292988,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.35622443581849 [kcal/mol] +Sf298: 78.21355484931945 [cal/(mol-K)] +O 14.73366541 13.8931415 13.8931415 +C 11.15175239 13.4108218 13.4108218 +C 11.74429511 12.0248544 12.0248544 +C 13.20232291 11.9306926 11.9306926 +C 10.98029486 10.91948391 10.91948391 +C 14.01053247 12.97379623 12.97379623 +H 11.52465567 13.98268752 13.98268752 +H 11.42210657 13.97001538 13.97001538 +H 10.06480995 13.37174556 13.37174556 +H 13.68901032 10.96198563 10.96198563 +H 9.90365007 10.99486853 10.99486853 +H 11.40546942 9.92363073 9.92363073 +""", +) + + +entry( + index = 23, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.456667,0.0231265,-1.20157e-05,8.37354e-10,1.01417e-12,29439.1,8.46442], Tmin=(298.15,'K'), Tmax=(857.567,'K')), NASAPolynomial(coeffs=[-0.298906,0.0236078,-1.49865e-05,4.80195e-09,-6.24082e-13,29367.3,7.4666], Tmin=(857.567,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(244.038,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.06541864347467 [kcal/mol] +Sf298: 24.304158895511165 [cal/(mol-K)] +42 +Ni -0.0957367 -0.01572222 8.10055208 +Ni 2.56973793 -0.02058299 8.05648363 +Ni 5.01183773 0.09374741 8.09237999 +Ni 1.24231018 2.2594841 8.10477175 +Ni 3.69546072 2.1464007 8.10825704 +Ni 6.31253942 2.15596387 8.02494494 +Ni 2.54545051 4.33405087 8.02739313 +Ni 5.01193099 4.4530139 8.10625642 +Ni 7.44704213 4.3044195 8.09701758 +Ni 1.2545068 0.7183288 9.95771186 +Ni 3.73042434 0.71338919 10.0600312 +Ni 6.24810505 0.78501924 10.06985625 +Ni 2.5171843 2.95097629 10.04502848 +Ni 5.02699922 2.91287972 9.98918079 +Ni 7.49002995 2.88639461 10.07602356 +Ni 3.72584572 5.05701944 10.04920238 +Ni 6.27421953 5.0997298 10.06769819 +Ni 8.80284752 5.07702648 9.97606137 +Ni 0.04470387 1.42176637 12.09589448 +Ni 2.50254965 1.51297567 12.04064537 +Ni 4.95848879 1.46510773 12.06546983 +Ni 1.19585175 3.58814883 12.06687771 +Ni 3.80874087 3.60163677 12.11139897 +Ni 6.23338257 3.66451048 12.06691453 +Ni 2.49767525 5.88209274 12.07455761 +Ni 4.97196765 5.77594752 12.04182354 +Ni 7.58284045 5.77453949 12.02544538 +Ni 0.04943488 -0.0884292 14.00769391 +Ni 2.48431491 0.00659781 13.97201097 +Ni 4.9916901 -0.03864436 14.01740617 +Ni 1.33889707 2.16565554 14.00865719 +Ni 3.78856225 2.14066108 14.21614038 +Ni 6.34102232 2.12718349 14.08015551 +Ni 2.44583161 4.38214897 13.97949627 +Ni 5.06422088 4.33114492 14.21826528 +Ni 7.56259901 4.38155603 14.00993745 +C 4.60835614 3.12558542 16.82095527 +C 5.08309811 2.84881957 15.3987035 +H 3.66376639 3.66808311 16.83873052 +H 4.4787491 2.17974051 17.36282186 +H 5.36138043 3.71560446 17.35927665 +H 6.10403711 2.2552959 15.66369172 + + The two lowest frequencies, 61.0 and 92.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 24, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0632432,0.0325883,-4.68453e-05,3.47982e-08,-1.03781e-11,-21397.2,-0.983882], Tmin=(298.15,'K'), Tmax=(786.823,'K')), NASAPolynomial(coeffs=[3.80301,0.0135765,-1.06016e-05,4.08974e-09,-6.21076e-13,-21985.7,-18.1295], Tmin=(786.823,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.17,'kJ/mol'), Cp0=(0.0433737,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.3023308116899 [kcal/mol] +Sf298: 14.495104547372065 [cal/(mol-K)] +40 +Ni 0.05442569 0.03888751 8.04917353 +Ni 2.49583459 -0.05634844 8.05396361 +Ni 4.96352737 0.03760267 8.07294066 +Ni 1.22554913 2.18606662 8.07771876 +Ni 3.8383162 2.22224373 8.01778184 +Ni 6.27817353 2.09098241 8.02850077 +Ni 2.50573022 4.28610319 8.04687654 +Ni 4.98641957 4.37259156 8.06650863 +Ni 7.58666845 4.38508459 8.05516113 +Ni 1.27374089 0.73848333 10.05051844 +Ni 3.71657868 0.74022907 9.97416106 +Ni 6.29613976 0.72800088 10.0399376 +Ni 2.53617399 2.88348906 10.00888653 +Ni 5.04042886 2.87821036 10.02301968 +Ni 7.4782585 2.93700007 9.97220531 +Ni 3.73805856 5.08827868 10.01459286 +Ni 6.28625107 5.06494104 10.02176214 +Ni 8.81244645 5.06443567 9.99735997 +Ni 0.0188456 1.52456255 12.04179817 +Ni 2.47719836 1.44141653 12.12228384 +Ni 5.06048586 1.43777125 12.05496368 +Ni 1.26894732 3.56327181 12.01763756 +Ni 3.77971177 3.70006094 12.0464406 +Ni 6.25633525 3.576943 12.03049646 +Ni 2.45033425 5.78538283 12.03847486 +Ni 5.02696723 5.78675963 12.02352885 +Ni 7.54081521 5.88663525 12.08509356 +Ni 0.00337604 0.00527766 13.93608402 +Ni 2.43981555 -0.07132632 14.00921503 +Ni 5.03698982 -0.00318545 14.02312832 +Ni 1.29797744 2.13820577 14.18461369 +Ni 3.78722752 2.24414964 13.98097891 +Ni 6.24397002 2.10354079 14.18581339 +Ni 2.46560369 4.28940877 13.97457136 +Ni 5.08335963 4.28633801 14.00643045 +Ni 7.55566927 4.42536832 13.94242897 +O 6.1563886 2.137935 17.02859025 +O 8.19201238 2.18481452 16.10823737 +C 6.93713492 2.14380864 15.92967383 +H 6.73872714 2.16827438 17.81486105 +""", +) + + +entry( + index = 25, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3076,0.0334582,-4.63908e-05,3.70954e-08,-1.18936e-11,11120.3,27.7079], Tmin=(298.15,'K'), Tmax=(765.28,'K')), NASAPolynomial(coeffs=[2.73155,0.0123431,-4.99793e-06,1.03126e-09,-1.10524e-13,10502.2,9.30246], Tmin=(765.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.2016,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.597277829195217 [kcal/mol] +Sf298: 56.581495826966446 [cal/(mol-K)] +N 11.91315778 10.41402863 10.41402863 +N 10.53974102 10.39855701 10.39855701 +H 12.17644708 11.32888839 11.32888839 +H 12.49604594 10.2305278 10.2305278 +H 10.22624233 11.32807835 11.32807835 +H 9.9693194 10.10472177 10.10472177 +""", +) + + +entry( + index = 26, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73572,0.0499446,-6.51332e-05,4.42443e-08,-1.2033e-11,27798.1,8.667], Tmin=(298.15,'K'), Tmax=(867.255,'K')), NASAPolynomial(coeffs=[3.64223,0.0205249,-1.42436e-05,5.12098e-09,-7.53869e-13,26691.9,-21.1939], Tmin=(867.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(230.053,'kJ/mol'), Cp0=(5.26168e-07,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.04775847028835 [kcal/mol] +Sf298: 10.809127316087404 [cal/(mol-K)] +42 +Ni -0.06525294 -0.03637287 8.06995999 +Ni 2.59445674 -0.02148967 8.08393085 +Ni 5.02592144 0.0986226 8.05237365 +Ni 1.27701778 2.25158056 8.05824251 +Ni 3.70782924 2.14004273 8.06633457 +Ni 6.36456095 2.14453974 8.06795049 +Ni 2.59672739 4.30035362 8.08324977 +Ni 5.03076739 4.43291603 8.05251494 +Ni 7.4775392 4.32364331 8.05699578 +Ni 1.24990762 0.72486422 9.94937043 +Ni 3.80217047 0.73079732 10.07368111 +Ni 6.28158844 0.75261894 10.03179649 +Ni 2.52637182 2.89398489 10.06699997 +Ni 5.04450403 2.91500901 9.96766218 +Ni 7.57239625 2.91712437 10.03730103 +Ni 3.80518062 5.07047966 10.04249499 +Ni 6.27815542 5.07611346 10.04964728 +Ni 8.797087 5.08792474 9.96137684 +Ni -0.0178393 1.41665631 12.08934404 +Ni 2.57440726 1.43705423 12.07939255 +Ni 5.02493365 1.53523448 12.06573082 +Ni 1.26446479 3.68491134 12.03411406 +Ni 3.80068054 3.57143852 12.04891344 +Ni 6.33956692 3.61229798 12.05388384 +Ni 2.57388816 5.82197041 11.99138981 +Ni 5.00596041 5.84579862 12.08287665 +Ni 7.52049039 5.73305569 12.04393417 +Ni -0.01188545 -0.00323537 14.04871237 +Ni 2.5718251 0.00164187 13.97354181 +Ni 5.0315591 -0.0489654 13.9175979 +Ni 1.27314517 2.20313945 13.94492747 +Ni 3.70622701 2.1504801 14.19856461 +Ni 6.34293445 2.08009308 14.15164483 +Ni 2.51340039 4.38496444 13.93655026 +Ni 4.9767864 4.4587246 14.12277057 +Ni 7.52139503 4.32459385 14.20579893 +C 3.96123671 2.30686334 16.19113142 +C 4.99822951 2.90795626 15.42561368 +C 6.21639348 3.60602146 15.43296357 +H 4.15335337 1.35837168 16.68588987 +H 3.22517288 2.94018224 16.6792006 +H 6.67728344 3.87870888 16.38870362 +""", +) + + +entry( + index = 27, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.12834318785489 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 28, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529762 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 29, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58525,0.0603022,-5.77383e-05,3.3552e-08,-8.50043e-12,-2661.53,40.2151], Tmin=(298.15,'K'), Tmax=(890.322,'K')), NASAPolynomial(coeffs=[1.28922,0.0384049,-2.08505e-05,5.93388e-09,-7.46253e-13,-3529.6,17.2643], Tmin=(890.322,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.7265,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.979941124590585 [kcal/mol] +Sf298: 70.49633049586258 [cal/(mol-K)] +C 10.83091654 10.9047017 10.9047017 +C 13.30725553 10.80379269 10.80379269 +C 12.0902961 11.65813963 11.65813963 +C 12.13145117 12.99446875 12.99446875 +H 10.56762831 10.20542734 10.20542734 +H 10.97658442 10.30045654 10.30045654 +H 9.98667537 11.57403935 11.57403935 +H 13.52943599 10.18711332 10.18711332 +H 13.13497882 10.10851045 10.10851045 +H 14.18927844 11.40281336 11.40281336 +H 11.25123966 13.59777171 13.59777171 +H 13.0454075 13.52444942 13.52444942 +""", +) + + +entry( + index = 30, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.36984,0.0176484,-3.57288e-05,3.64498e-08,-1.40899e-11,-33517.3,0.946767], Tmin=(298.15,'K'), Tmax=(649.034,'K')), NASAPolynomial(coeffs=[3.8799,0.00217904,2.2517e-08,-2.72409e-10,5.49442e-14,-33843.1,-10.0778], Tmin=(649.034,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-278.003,'kJ/mol'), Cp0=(8.32191,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.73396978631303 [kcal/mol] +Sf298: 25.27215411937087 [cal/(mol-K)] +39 +Ni 0.0 -0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00788705 1.4525216 12.09459394 +Ni 2.50805634 1.44632776 12.06568876 +Ni 5.03233708 1.45370571 12.0947433 +Ni 1.25682793 3.62477011 12.07392607 +Ni 3.76752948 3.62660902 12.07415594 +Ni 6.2775537 3.60998562 12.1021901 +Ni 2.513117 5.79924355 12.07153372 +Ni 5.0198823 5.79882643 12.06866014 +Ni 7.52867106 5.79897621 12.06980177 +Ni 0.00496493 -0.00689223 14.07894702 +Ni 2.50645131 0.00473224 14.08958376 +Ni 5.01811973 -0.00757185 14.07701883 +Ni 1.27026492 2.17957196 14.0776696 +Ni 3.74938764 2.17750059 14.07574599 +Ni 6.27625861 2.17774884 14.19486684 +Ni 2.51603702 4.35779675 14.09242945 +Ni 5.01130583 4.36665458 14.08406238 +Ni 7.54548592 4.36633266 14.0841883 +O 6.27468632 2.14987338 16.46556634 +H 5.50759122 1.60187125 16.69290572 +H 7.04876475 1.61766589 16.70796663 + + The two lowest frequencies, 0.0 and 19.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 31, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.10936,0.0395211,-3.7792e-05,2.00953e-08,-4.56599e-12,36565.2,6.97358], Tmin=(298.15,'K'), Tmax=(935.952,'K')), NASAPolynomial(coeffs=[0.756201,0.0272746,-1.81653e-05,6.1156e-09,-8.31933e-13,36028.8,-6.66143], Tmin=(935.952,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(303.167,'kJ/mol'), Cp0=(4.22887e-07,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 74.3126303041355 [kcal/mol] +Sf298: 10.380949848664258 [cal/(mol-K)] +43 +Ni -0.05332018 -0.03140241 8.0088901 +Ni 2.56898487 -0.06171859 8.10708452 +Ni 5.018065 0.06416255 8.08838449 +Ni 1.23172615 2.25563468 8.10684889 +Ni 3.68957337 2.12933363 8.04408617 +Ni 6.3270828 2.12205096 8.09509746 +Ni 2.56540684 4.31271676 8.08734882 +Ni 5.0015818 4.41737488 8.09497664 +Ni 7.44908849 4.30031532 8.04369982 +Ni 1.23812799 0.71496733 9.97520331 +Ni 3.76372895 0.74692346 10.02902317 +Ni 6.29993893 0.69456026 10.0532966 +Ni 2.52962692 2.88564614 10.02882002 +Ni 4.97463851 2.87208664 9.98020046 +Ni 7.48248287 2.91554516 10.07686647 +Ni 3.75165805 5.10865297 10.0530656 +Ni 6.26701288 5.02141554 10.07592135 +Ni 8.73517099 5.04193147 9.98807769 +Ni -0.01468469 1.4701342 12.08526756 +Ni 2.4518961 1.41540166 12.10967604 +Ni 5.06788325 1.44305772 12.0335133 +Ni 1.25337091 3.59198745 12.03971734 +Ni 3.78337073 3.66785332 12.03366942 +Ni 6.19819774 3.57867929 12.09347658 +Ni 2.39781484 5.73233713 12.03532607 +Ni 5.03151769 5.77393243 12.08521444 +Ni 7.50307152 5.81053731 12.03912371 +Ni -0.07467598 -0.04276108 13.96597319 +Ni 2.52753213 -0.00469444 13.99477296 +Ni 5.01864121 0.08071528 13.98538118 +Ni 1.25923592 2.18989898 13.99476905 +Ni 3.72653491 2.15203142 13.9699527 +Ni 6.30072972 2.14051852 14.25640017 +Ni 2.57896626 4.30638947 13.98557074 +Ni 5.00384232 4.38646113 14.25570147 +Ni 7.57308419 4.37244056 14.08623544 +C 5.80381894 3.35347186 16.75506187 +C 6.39479002 3.69280604 17.92250823 +C 6.33120899 3.65581677 15.42430265 +H 4.86198489 2.81510296 16.78737502 +H 5.94055966 3.43456312 18.87084424 +H 7.33671986 4.23043585 17.95517045 +H 7.34514434 4.24129104 15.69217465 +""", +) + + +entry( + index = 32, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.914069,0.0383903,-3.49439e-05,1.89506e-08,-4.57522e-12,38075.3,10.4927], Tmin=(298.15,'K'), Tmax=(870.177,'K')), NASAPolynomial(coeffs=[1.29002,0.0282585,-1.74786e-05,5.56981e-09,-7.30892e-13,37691.7,0.165767], Tmin=(870.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(315.873,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 77.96693500264539 [kcal/mol] +Sf298: 30.467899263584496 [cal/(mol-K)] +44 +Ni -0.0354832 0.08976252 8.05259253 +Ni 2.42591951 -0.02295135 8.10766915 +Ni 5.05488095 -0.02059516 8.03804055 +Ni 1.30554135 2.14353651 8.05262524 +Ni 3.74608828 2.25702184 8.06156043 +Ni 6.19940937 2.15654173 8.11799219 +Ni 2.42834272 4.33429991 8.05520326 +Ni 5.05663958 4.31593075 8.06135611 +Ni 7.50883396 4.44412454 8.06639792 +Ni 1.18305434 0.73706028 10.02622077 +Ni 3.78367819 0.75557414 9.95701994 +Ni 6.22173117 0.71761694 10.06225271 +Ni 2.47402819 2.9080841 10.04246515 +Ni 4.97298552 2.89206572 10.06941489 +Ni 7.56470732 2.94278617 9.9719571 +Ni 3.76923972 5.10449888 9.97766342 +Ni 6.22786058 5.05093167 10.03600708 +Ni 8.74637748 5.08778049 10.05993183 +Ni -0.06741867 1.5039639 12.04503695 +Ni 2.48360731 1.4044813 12.01722996 +Ni 5.04618642 1.48548337 12.12471079 +Ni 1.28972752 3.67579567 12.09505237 +Ni 3.7254656 3.66887545 12.0128882 +Ni 6.28439844 3.5587084 12.03485521 +Ni 2.50769005 5.77314515 12.02239868 +Ni 5.02717364 5.83580886 12.12528567 +Ni 7.45332685 5.82923095 12.04307391 +Ni -0.08388466 0.05828108 13.987693 +Ni 2.56278087 0.0438579 14.03708838 +Ni 5.01724565 -0.07294726 13.98825235 +Ni 1.21632517 2.1346944 13.96647092 +Ni 3.67188146 2.2399003 13.96054864 +Ni 6.26671446 2.17350887 14.38022836 +Ni 2.54460439 4.38644201 14.05580047 +Ni 5.02181592 4.27186361 13.96442799 +Ni 7.45003284 4.36286399 13.96365747 +C 5.34617724 2.55573241 17.09159149 +C 7.62944704 1.5978845 16.86276484 +C 6.50836252 2.05155596 16.26535309 +H 5.5552301 2.43541354 18.16214691 +H 4.42179084 2.01743452 16.86074241 +H 5.14537618 3.61522711 16.89760988 +H 7.70968735 1.59191967 17.9516891 +H 8.48870264 1.20965933 16.32764408 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 33, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05295,0.054404,-7.46418e-05,5.70223e-08,-1.76762e-11,-8870.92,34.0961], Tmin=(298.15,'K'), Tmax=(775.613,'K')), NASAPolynomial(coeffs=[4.1684,0.0223191,-1.25909e-05,3.68728e-09,-4.84879e-13,-9835.99,5.6625], Tmin=(775.613,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.1213,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.145240203935948 [kcal/mol] +Sf298: 71.07547987197874 [cal/(mol-K)] +O 11.3933329 13.13184923 13.13184923 +N 14.4261776 11.18033935 11.18033935 +C 11.92427109 10.77214308 10.77214308 +C 11.03333009 12.01971865 12.01971865 +C 13.31525029 11.00343819 11.00343819 +H 11.47235172 10.03661871 10.03661871 +H 11.86637903 10.32894051 10.32894051 +H 9.98653689 11.79922348 11.79922348 +""", +) + + +entry( + index = 34, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35398,0.051714,-5.26318e-05,2.93149e-08,-6.82176e-12,27298.8,12.4029], Tmin=(298.15,'K'), Tmax=(956.02,'K')), NASAPolynomial(coeffs=[1.57777,0.0310778,-2.02509e-05,6.73258e-09,-9.1599e-13,26355.9,-11.1678], Tmin=(956.02,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(225.343,'kJ/mol'), Cp0=(0.000220957,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.011059059846374 [kcal/mol] +Sf298: 13.143154674326428 [cal/(mol-K)] +44 +Ni -0.03687639 -0.10853883 8.15613578 +Ni 2.39570334 -0.20141021 8.21586915 +Ni 5.05467913 -0.21241292 8.22337998 +Ni 1.29186743 1.98929305 8.24413118 +Ni 3.71594122 2.10207727 8.17510273 +Ni 6.16175841 1.9560432 8.25650084 +Ni 2.4046793 4.15425976 8.23407376 +Ni 5.06349874 4.1454657 8.19879202 +Ni 7.49865928 4.26024139 8.18639098 +Ni 1.19447006 0.5700863 10.16740311 +Ni 3.7348697 0.58757769 10.07037098 +Ni 6.28744579 0.52283804 10.18191375 +Ni 2.48450266 2.72644984 10.24509961 +Ni 4.94077271 2.73321035 10.1651524 +Ni 7.47209732 2.74211121 10.12606686 +Ni 3.76634907 4.93010618 10.15118206 +Ni 6.2477781 4.89194528 10.18275629 +Ni 8.69565177 4.89021917 10.21926733 +Ni -0.05226566 1.32761764 12.23452294 +Ni 2.43233906 1.25391945 12.25157551 +Ni 5.04007834 1.27557624 12.14914725 +Ni 1.18642637 3.40583429 12.17151994 +Ni 3.7565692 3.49128494 12.19324129 +Ni 6.21099979 3.42934403 12.19529176 +Ni 2.41746243 5.5919491 12.16042928 +Ni 5.01550642 5.5907232 12.23485642 +Ni 7.46520622 5.71674006 12.23894675 +Ni -0.06688693 -0.2312226 14.11015213 +Ni 2.3756036 -0.15719657 14.18089667 +Ni 5.02661315 -0.13420447 14.12222109 +Ni 1.28886426 2.04649841 14.2782232 +Ni 3.73362343 1.93908685 14.15532644 +Ni 6.23073176 1.98880882 14.34403525 +Ni 2.44702215 4.19962497 14.08768734 +Ni 4.94774491 4.21553747 14.26875215 +Ni 7.55406641 4.24517783 14.18252036 +C 6.40316506 2.1903453 16.27495948 +C 7.61849725 2.86191633 15.85466264 +C 5.13076241 2.78248144 15.93529704 +H 6.46015191 1.2824869 16.86050562 +H 8.55154313 2.45759668 16.28613977 +H 7.6045554 3.97805896 16.01359929 +H 4.24574466 2.30719014 16.36667952 +H 5.08286651 3.90147902 16.0830449 +""", +) + + +entry( + index = 35, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45164,0.0331251,-3.85673e-05,2.90373e-08,-9.26226e-12,-1388.57,28.8469], Tmin=(298.15,'K'), Tmax=(755.075,'K')), NASAPolynomial(coeffs=[1.51833,0.0173917,-7.31207e-06,1.44155e-09,-1.25498e-13,-1837.08,15.3529], Tmin=(755.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.9556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2671425187267917 [kcal/mol] +Sf298: 57.576238307379015 [cal/(mol-K)] +N 11.88116957 10.99620354 10.99620354 +C 10.43073646 10.95587628 10.95587628 +H 9.9503422 10.37477824 10.37477824 +H 10.03555709 11.97234465 11.97234465 +H 10.1376973 10.52648464 10.52648464 +H 12.27226909 10.06075734 10.06075734 +H 12.34665292 11.53738735 11.53738735 +""", +) + + +entry( + index = 36, + label = "O=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0972028,0.0310039,-2.68998e-05,1.26457e-08,-2.55368e-12,10049.4,-0.968466], Tmin=(298.15,'K'), Tmax=(979.231,'K')), NASAPolynomial(coeffs=[1.73706,0.0243052,-1.66383e-05,5.65946e-09,-7.70025e-13,9728.2,-8.84536], Tmin=(979.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.1551,'kJ/mol'), Cp0=(0.0221065,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.33897420013646 [kcal/mol] +Sf298: 15.374173925951748 [cal/(mol-K)] +42 +Ni 0.06127591 0.0502388 8.03715789 +Ni 2.52847159 -0.09782011 8.12053115 +Ni 5.05902222 -0.01092413 8.00191736 +Ni 1.29474176 2.16055412 8.07351966 +Ni 3.87287374 2.23009255 8.10596165 +Ni 6.30493219 2.11353441 8.12949574 +Ni 2.50352579 4.28359263 8.03666329 +Ni 4.9916298 4.37582991 8.08211059 +Ni 7.60226165 4.37806171 8.12881656 +Ni 1.27844357 0.72760828 10.00044849 +Ni 3.82616757 0.70860021 9.94485065 +Ni 6.26649133 0.68330864 10.07460622 +Ni 2.53838517 2.88951952 9.99104736 +Ni 5.09857445 2.90994805 10.06626221 +Ni 7.63989335 2.86206314 10.04781487 +Ni 3.81512837 5.06369367 10.03774298 +Ni 6.2876087 5.01202128 10.06636137 +Ni 8.82544854 5.10043756 10.07747289 +Ni -0.02676665 1.4145964 12.04654572 +Ni 2.59273418 1.40518227 12.09497338 +Ni 5.04510212 1.45994031 12.10079319 +Ni 1.29293836 3.65295813 12.08514439 +Ni 3.81721126 3.61111119 12.04539485 +Ni 6.38058457 3.56411423 12.05124645 +Ni 2.60665334 5.71932969 12.07059118 +Ni 5.04991627 5.81286472 12.08441091 +Ni 7.54480156 5.77071355 12.05029754 +Ni -0.00970698 0.02177709 14.00920872 +Ni 2.58153971 0.00779121 14.01495065 +Ni 5.06662945 -0.07190861 13.97338566 +Ni 1.30457401 2.06947588 13.95865917 +Ni 3.72761383 2.22104235 14.03147268 +Ni 6.30542513 2.14385408 14.15219379 +Ni 2.54104027 4.34343742 14.02185267 +Ni 5.09669401 4.28031939 14.07847654 +Ni 7.53498851 4.37692145 14.1517494 +O 4.24725628 3.48339897 16.97067567 +C 6.28063031 3.58717552 15.66435755 +C 5.20290711 4.1340453 16.55411249 +H 7.24924169 4.0916393 15.96499802 +H 6.38410353 2.4860446 15.93242671 +H 5.38571631 5.17082318 16.89959586 +""", +) + + +entry( + index = 37, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.40159,0.0214696,-3.04078e-05,2.07992e-08,-5.48247e-12,34265.3,4.07462], Tmin=(298.15,'K'), Tmax=(924.272,'K')), NASAPolynomial(coeffs=[2.41243,0.00495597,-3.5955e-06,1.45088e-09,-2.46674e-13,33560.6,-14.0237], Tmin=(924.272,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(284.23,'kJ/mol'), Cp0=(1.1039e-26,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.70003561880061 [kcal/mol] +Sf298: 2.603361910734907 [cal/(mol-K)] +38 +Ni -0.06020052 -0.02808645 8.09632995 +Ni 2.39796471 0.06371273 8.05752701 +Ni 5.02121083 0.06951101 8.11986406 +Ni 1.26379681 2.24177187 8.09049795 +Ni 3.70983561 2.14664715 8.10577539 +Ni 6.16005202 2.23769131 8.042496 +Ni 2.38419106 4.4163826 8.04917613 +Ni 4.99888 4.4051956 8.10249086 +Ni 7.45861299 4.31217682 8.12672618 +Ni 1.18881626 0.76807899 10.05562948 +Ni 3.68435842 0.71698389 10.03031378 +Ni 6.2631986 0.7927124 10.06482545 +Ni 2.48826568 2.96781758 10.04895567 +Ni 4.99054606 2.9331812 10.04931206 +Ni 7.49291405 2.86768579 10.06168012 +Ni 3.66802082 5.07277871 10.03670726 +Ni 6.22094653 5.14730265 10.03278251 +Ni 8.71150023 5.10539831 10.05418546 +Ni -0.01594859 1.45754933 12.11630818 +Ni 2.42541621 1.5296479 12.04914977 +Ni 4.93648445 1.43830734 12.02607571 +Ni 1.16444853 3.6281384 12.09108703 +Ni 3.79712391 3.61088646 12.07108555 +Ni 6.25117308 3.69745437 12.02976444 +Ni 2.45574586 5.88699668 12.09222959 +Ni 4.89948283 5.81908472 12.04828292 +Ni 7.51553133 5.80710315 12.16809999 +Ni -0.07916332 -0.02632093 14.24312329 +Ni 2.46340689 0.02164942 14.00369699 +Ni 4.96037765 0.08023619 14.04056285 +Ni 1.23855484 2.25050013 14.24953633 +Ni 3.64385719 2.17665273 14.00080072 +Ni 6.09064959 2.28416218 14.14859212 +Ni 2.4943977 4.35908043 13.96083551 +Ni 4.96033539 4.45640383 14.00627277 +Ni 7.45333561 4.37140191 14.03718192 +C 7.37738794 1.53123187 15.18735531 +H 7.32459935 1.55709485 16.28569467 +""", +) + + +entry( + index = 38, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50552,0.0701647,-8.89535e-05,6.12196e-08,-1.71272e-11,-71283.6,41.9382], Tmin=(298.15,'K'), Tmax=(844.06,'K')), NASAPolynomial(coeffs=[4.71738,0.0311974,-1.97055e-05,6.52663e-09,-9.28186e-13,-72671.8,3.66127], Tmin=(844.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.902,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.87562157494207 [kcal/mol] +Sf298: 78.36060699711652 [cal/(mol-K)] +O 13.87467225 10.74270343 10.74270343 +O 13.14864858 12.83350282 12.83350282 +O 9.94598982 10.68175693 10.68175693 +C 11.58148714 10.99086838 10.99086838 +C 12.93157234 11.64591834 11.64591834 +C 10.62329153 11.44597537 11.44597537 +H 11.17504652 11.36767317 11.36767317 +H 11.63755725 9.90538165 9.90538165 +H 10.58408793 12.54180213 12.54180213 +H 14.70007085 11.23760535 11.23760535 +""", +) + + +entry( + index = 39, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.722973,0.0288284,-2.12271e-05,9.13835e-09,-1.79343e-12,31392.8,10.6876], Tmin=(298.15,'K'), Tmax=(974.291,'K')), NASAPolynomial(coeffs=[0.436566,0.0240677,-1.38973e-05,4.1227e-09,-5.06378e-13,31166.8,5.12372], Tmin=(974.291,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(260.222,'kJ/mol'), Cp0=(8.31472,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 64.16151896933842 [kcal/mol] +Sf298: 28.405435800451166 [cal/(mol-K)] +43 +Ni -0.07293434 -0.03980599 8.11691683 +Ni 2.57181826 -0.03562075 8.04036294 +Ni 5.00802611 0.06712292 8.04567162 +Ni 1.25497316 2.24455421 8.03894732 +Ni 3.71181991 2.14193608 8.12690636 +Ni 6.34044503 2.13069379 8.06548227 +Ni 2.5642832 4.30360498 8.0454496 +Ni 5.01581765 4.429749 8.06620176 +Ni 7.46843251 4.31046147 8.04868399 +Ni 1.29546849 0.74656178 9.93408031 +Ni 3.72581825 0.70859908 10.06875096 +Ni 6.21131012 0.71890953 10.0303167 +Ni 2.47566861 2.87197984 10.06686297 +Ni 5.07814523 2.93275534 9.97602383 +Ni 7.52527418 2.88553212 10.0395123 +Ni 3.72882411 5.02141568 10.02994282 +Ni 6.26567337 5.0729457 10.0384494 +Ni 8.81942815 5.0901968 9.98365033 +Ni 0.0024564 1.39302727 12.00933772 +Ni 2.56421568 1.47421259 12.13596422 +Ni 4.97237257 1.50157383 12.03183158 +Ni 1.22765121 3.65906265 12.01464657 +Ni 3.78164766 3.55443825 12.03178957 +Ni 6.33701107 3.65600722 12.09405139 +Ni 2.55179866 5.81896442 12.13086528 +Ni 4.97506053 5.82672062 12.00841295 +Ni 7.54740479 5.75387863 12.01443281 +Ni 0.0742319 0.03981969 14.04632164 +Ni 2.52466643 -0.08731377 13.97217374 +Ni 4.95554757 0.04486809 13.96757956 +Ni 1.18862063 2.2270834 13.96935622 +Ni 3.79271241 2.18893654 14.39984786 +Ni 6.25386539 2.10954759 13.94156954 +Ni 2.51699553 4.26809858 13.96893933 +Ni 4.95543203 4.35808946 13.93970898 +Ni 7.58704508 4.37900209 14.06354686 +C 2.95183 1.71110349 17.15369686 +C 4.07458608 2.36148754 16.3511796 +H 1.97953721 2.1674235 16.95565314 +H 3.16246553 1.8370465 18.22642081 +H 2.86735055 0.63919524 16.96023017 +H 5.04323934 1.90316042 16.57111919 +H 4.1504983 3.43220353 16.56482331 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 40, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39031,0.0496194,-5.43037e-05,3.1639e-08,-7.51291e-12,91477.5,12.522], Tmin=(298.15,'K'), Tmax=(967.282,'K')), NASAPolynomial(coeffs=[2.49401,0.0252866,-1.6571e-05,5.63363e-09,-7.9185e-13,90339.1,-15.6708], Tmin=(967.282,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(758.864,'kJ/mol'), Cp0=(0.000478038,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 183.3201201053804 [kcal/mol] +Sf298: 11.618782514640214 [cal/(mol-K)] +43 +Ni 0.04829051 -0.05792967 8.06246922 +Ni 2.53553849 0.09513015 8.27322915 +Ni 4.95488433 -0.0178202 8.11633044 +Ni 1.17253717 2.03770288 8.1140064 +Ni 3.7071888 2.14504453 8.02265576 +Ni 6.27529693 2.37146053 8.26217948 +Ni 2.52223648 4.50065192 8.09830566 +Ni 4.86270574 4.24455371 8.08388355 +Ni 7.71194003 4.22632717 8.08974934 +Ni 1.23464329 0.71539124 10.14993372 +Ni 3.80575439 0.77496762 10.10888615 +Ni 6.31393262 0.70232134 9.92993723 +Ni 2.49388181 2.91931571 9.89313145 +Ni 4.97504679 2.87294124 10.18759472 +Ni 7.56002025 2.87995733 10.23151803 +Ni 3.78165476 5.07968727 10.09656044 +Ni 6.27020365 4.90856691 9.81090715 +Ni 8.75552136 5.10807349 10.07873524 +Ni -0.0636649 1.38797829 12.09543128 +Ni 2.53847103 1.50942162 11.99440974 +Ni 5.11518919 1.36171597 12.05680659 +Ni 1.34835556 3.71355406 12.01526398 +Ni 3.71257567 3.6637035 12.03848996 +Ni 6.27282847 3.54729309 12.17202889 +Ni 2.53263452 5.81253611 12.01123194 +Ni 5.08053854 5.71921394 11.96030352 +Ni 7.43488175 5.73268079 11.93014508 +Ni 0.12452227 -0.02540457 14.10122858 +Ni 2.51507046 0.00290651 13.85704453 +Ni 4.92766641 -0.03754286 14.08389006 +Ni 1.27758426 2.24817852 13.83770691 +Ni 3.82679295 2.20919935 13.85867734 +Ni 6.29820941 2.23721819 14.36027514 +Ni 2.53501145 4.38690419 14.10730613 +Ni 4.99320027 4.37255682 13.97421193 +Ni 7.5897311 4.35462661 13.95043323 +C 6.29535149 0.91526964 16.60142719 +C 6.30725321 2.43916903 16.33869303 +C 6.28518191 0.53214711 15.15570048 +H 5.40467709 0.57319985 17.141534 +H 7.18924343 0.56004457 17.12857305 +H 5.41655078 2.95969439 16.68450779 +H 7.2188688 2.93967429 16.66014725 +""", +) + + +entry( + index = 41, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99892,0.0347687,-3.8287e-05,2.28713e-08,-5.66887e-12,103234,6.38837], Tmin=(298.15,'K'), Tmax=(906.677,'K')), NASAPolynomial(coeffs=[1.38715,0.0198302,-1.35728e-05,4.6991e-09,-6.58179e-13,102620,-9.61567], Tmin=(906.677,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(857.479,'kJ/mol'), Cp0=(4.26468e-08,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 206.44380191950987 [kcal/mol] +Sf298: 7.6546503937056425 [cal/(mol-K)] +41 +Ni -0.11953042 -0.1691514 8.19972549 +Ni 2.70347772 -0.21137635 8.19539912 +Ni 5.06555108 0.05567256 8.13509667 +Ni 1.26090351 2.23248235 8.2207528 +Ni 3.64282609 2.0126741 8.21594355 +Ni 6.2908807 2.05076315 8.13596287 +Ni 2.4232727 4.30456599 8.00921309 +Ni 4.96789279 4.39476763 8.25841307 +Ni 7.37137604 4.11816767 8.16585746 +Ni 1.27441487 0.60939714 9.8529987 +Ni 3.76273611 0.60370528 10.20912503 +Ni 6.30120401 0.68853954 10.18204085 +Ni 2.53099724 2.87139316 10.13401062 +Ni 5.00987901 2.7881119 9.9905346 +Ni 7.50402323 2.76824028 10.18507709 +Ni 3.68462891 4.97081526 10.21218825 +Ni 6.23713281 4.98398888 10.21456269 +Ni 8.73717192 5.0060107 9.91612263 +Ni 0.06181947 1.33002115 12.15616907 +Ni 2.49316479 1.41208225 12.02663649 +Ni 5.01205482 1.42298466 12.07655691 +Ni 1.24139392 3.60991674 11.97197345 +Ni 3.83272401 3.50437818 12.13903522 +Ni 6.22335377 3.46823286 12.05297409 +Ni 2.37883337 5.75909944 12.02797978 +Ni 4.9533465 5.72114531 12.10426856 +Ni 7.48218448 5.65845972 12.15282235 +Ni -0.08246947 -0.20822903 14.01722181 +Ni 2.38525391 0.0893916 13.97899199 +Ni 4.91284469 -0.07463553 14.00116552 +Ni 1.32912086 2.20222926 13.97994178 +Ni 3.77848036 2.10351507 14.19802818 +Ni 6.39526275 2.00864504 14.1765125 +Ni 2.45135539 4.30017727 13.9177528 +Ni 5.12101022 4.40167115 14.18230821 +Ni 7.55244123 4.19773265 13.97412959 +C 4.85652116 3.97123821 16.16363815 +C 5.08613775 2.83135707 15.33744796 +H 5.64423823 4.32339155 16.82745049 +H 3.84828663 4.22069636 16.47740801 +H 6.01178544 2.18372435 15.75524005 +""", +) + + +entry( + index = 42, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 43, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.702125,0.0357313,-5.13534e-05,3.75461e-08,-1.0949e-11,95441.9,1.69625], Tmin=(298.15,'K'), Tmax=(806.751,'K')), NASAPolynomial(coeffs=[3.65242,0.0141406,-1.12091e-05,4.37217e-09,-6.68752e-13,94739.3,-18.3768], Tmin=(806.751,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(793.792,'kJ/mol'), Cp0=(0.232677,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 191.6363671395473 [kcal/mol] +Sf298: 12.665510659659697 [cal/(mol-K)] +40 +Ni -0.12606412 -0.07273124 8.01764501 +Ni 2.66760479 -0.03692892 8.18581766 +Ni 5.03458731 0.04884472 7.99849732 +Ni 1.30200743 2.32902387 8.18531883 +Ni 3.89504505 2.24846185 8.28877956 +Ni 6.40763873 2.05330725 8.13596379 +Ni 2.56002891 4.33568474 7.99765031 +Ni 4.98216708 4.52187317 8.13516589 +Ni 7.29825324 4.21402606 8.22323312 +Ni 1.16248642 0.67146663 9.81570561 +Ni 3.83204742 0.71381978 10.0484516 +Ni 6.24090286 0.70713561 10.08939477 +Ni 2.53467465 2.96206346 10.04852274 +Ni 5.20564936 3.00517097 10.05890859 +Ni 7.61291782 2.8691812 10.23796025 +Ni 3.73318854 5.05184295 10.08890138 +Ni 6.29072012 5.15849616 10.23807916 +Ni 8.7605793 5.057863 9.87727005 +Ni -0.07097919 1.36993004 12.05018244 +Ni 2.37540582 1.37193183 11.80901328 +Ni 5.01694994 1.50365398 12.02800847 +Ni 1.31920798 3.70163894 12.11138607 +Ni 3.81148463 3.59387432 12.02728028 +Ni 6.38963934 3.68894139 12.11473819 +Ni 2.47710193 5.77796816 11.96055339 +Ni 4.91593912 5.77621571 12.05019564 +Ni 7.63046552 5.81280043 12.11075314 +Ni -0.03707413 -0.02151992 14.01853732 +Ni 2.44510619 -0.02487487 13.86180287 +Ni 5.07244964 0.08096343 13.98306845 +Ni 1.20043792 2.12909406 13.86322739 +Ni 3.55075264 2.05114002 13.79023842 +Ni 6.30157562 2.15280989 14.08430804 +Ni 2.60880807 4.35348475 13.98285449 +Ni 5.01655664 4.38198281 14.08349034 +Ni 7.72981273 4.46069385 14.25782239 +O 7.21457125 4.16550201 17.03295778 +N 5.76730523 3.32999783 15.49612299 +N 6.94701483 4.01058378 15.84383039 +H 5.26620127 3.04053424 16.3425532 +""", +) + + +entry( + index = 44, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348565 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 45, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.44236,0.025498,-4.03315e-05,3.47069e-08,-1.19273e-11,96203.5,-3.22699], Tmin=(298.15,'K'), Tmax=(702.02,'K')), NASAPolynomial(coeffs=[3.26804,0.00939745,-5.92906e-06,2.03642e-09,-2.92641e-13,95806.8,-15.8595], Tmin=(702.02,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(800.769,'kJ/mol'), Cp0=(9.48448e-06,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 193.10583891701935 [kcal/mol] +Sf298: 10.697965616821959 [cal/(mol-K)] +40 +Ni -0.13500292 -0.05900474 8.16563839 +Ni 2.64082478 -0.05911326 8.16840592 +Ni 5.01878854 -0.05125555 7.9897381 +Ni 1.25429893 2.35752451 8.08735838 +Ni 3.63544205 2.10146895 8.2004385 +Ni 6.40567538 2.10250009 8.19936836 +Ni 2.65997536 4.30807117 8.13858263 +Ni 5.01615569 4.39429296 8.06657212 +Ni 7.37111655 4.30720169 8.1472568 +Ni 1.25262501 0.77254866 9.82760882 +Ni 3.81618825 0.70065125 10.1256644 +Ni 6.21504118 0.70581973 10.12579298 +Ni 2.48293809 2.9066993 10.16566426 +Ni 5.02279999 2.92622571 9.9346347 +Ni 7.56105806 2.90373177 10.1722 +Ni 3.81965961 5.07904302 10.14483025 +Ni 6.21272911 5.07660909 10.14668647 +Ni 8.78602661 5.05569537 9.90800772 +Ni -0.01804158 1.40303433 11.99498074 +Ni 2.52213781 1.41345334 11.993043 +Ni 5.01021569 1.54631199 12.0807416 +Ni 1.25689277 3.66978199 12.15716717 +Ni 3.83376741 3.62200993 12.0314732 +Ni 6.21618554 3.61792659 12.03599751 +Ni 2.48156958 5.74387011 11.96374179 +Ni 5.01902198 5.89851452 12.10495638 +Ni 7.56465301 5.73486635 11.96255749 +Ni -0.11926269 0.02687109 13.97057574 +Ni 2.64517076 0.03535964 13.95019443 +Ni 5.02468712 -0.04659086 13.89204069 +Ni 1.25405715 2.02451125 13.88704258 +Ni 3.73570037 2.19921461 14.14529716 +Ni 6.31389314 2.18203567 14.14001345 +Ni 2.56206994 4.37740874 13.96417075 +Ni 5.02209926 4.50412084 14.2010074 +Ni 7.48165662 4.36948519 13.97260254 +N 4.9998009 2.87683805 16.59154528 +C 5.04557209 2.99548239 15.24397299 +H 5.11931765 1.97707488 17.03775026 +H 4.87808583 3.68494496 17.18694826 +""", +) + + +entry( + index = 46, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 47, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53972,0.0508516,-6.89024e-05,4.84069e-08,-1.35604e-11,82192.5,8.17112], Tmin=(298.15,'K'), Tmax=(845.789,'K')), NASAPolynomial(coeffs=[4.01042,0.0198731,-1.39604e-05,5.09925e-09,-7.59078e-13,81084.5,-22.3322], Tmin=(845.789,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(682.52,'kJ/mol'), Cp0=(6.74866e-05,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 165.2855789132491 [kcal/mol] +Sf298: 12.31428732551862 [cal/(mol-K)] +42 +Ni -0.1659706 -0.04513258 8.16535094 +Ni 2.61466198 -0.03313633 8.1227117 +Ni 4.99122012 -0.18171687 8.01925805 +Ni 1.25544559 2.47503429 8.19919782 +Ni 3.69465311 2.11295935 8.19329873 +Ni 6.33655706 2.11346969 8.19166454 +Ni 2.69563422 4.30950669 8.0568693 +Ni 5.00915066 4.46433783 8.16030418 +Ni 7.32722454 4.32226102 8.07079615 +Ni 1.23156473 0.77438791 9.78460011 +Ni 3.78670354 0.71517926 10.09995738 +Ni 6.2034666 0.71932564 10.1177217 +Ni 2.54404698 2.85470001 10.17986642 +Ni 5.01796559 2.9713437 9.97127338 +Ni 7.49109011 2.88529404 10.16869843 +Ni 3.74307582 5.11522628 10.18905829 +Ni 6.28889367 5.08392446 10.14403628 +Ni 8.82397751 4.96999554 9.90438092 +Ni 0.03501111 1.40991372 12.05928819 +Ni 2.48959227 1.37612552 12.10843154 +Ni 4.9835241 1.57102736 11.99024371 +Ni 1.27500335 3.66879693 11.98315996 +Ni 3.79592741 3.61902518 12.06144497 +Ni 6.20298542 3.62094479 12.07440748 +Ni 2.45365363 5.86027669 12.09677912 +Ni 5.07303971 5.8008689 12.02890403 +Ni 7.60505413 5.79570123 11.97353109 +Ni 0.15396774 0.01126737 13.93702547 +Ni 2.54003585 -0.09579224 14.01529482 +Ni 4.93030371 0.11659738 13.91625904 +Ni 1.23321647 2.31780256 13.95909459 +Ni 3.66240564 2.15179937 14.16179771 +Ni 6.3854107 2.08492267 14.04438658 +Ni 2.48254131 4.39227621 13.93349383 +Ni 5.00117706 4.40168077 14.17490992 +Ni 7.5665534 4.38185022 13.91209479 +O 5.78816735 2.24261648 16.00336544 +C 4.39135015 4.25029782 16.0940402 +C 4.65471036 2.97693493 15.5118114 +H 5.08256343 4.67395687 16.82601732 +H 3.35833412 4.55569686 16.2422659 +H 6.35813604 2.81879233 16.55027478 +""", +) + + +entry( + index = 48, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08252,0.031331,-4.2622e-05,3.5598e-08,-1.21591e-11,-24110.4,27.1568], Tmin=(298.15,'K'), Tmax=(718.432,'K')), NASAPolynomial(coeffs=[2.14849,0.0133416,-5.06192e-06,7.43987e-10,-3.04346e-14,-24574.7,12.6375], Tmin=(718.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.606,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.40800779191969 [kcal/mol] +Sf298: 57.08003898933742 [cal/(mol-K)] +O 11.97557354 10.40028669 10.40028669 +C 10.61675718 10.80560593 10.80560593 +H 10.38755903 10.9282802 10.9282802 +H 9.99244654 10.0086221 10.0086221 +H 10.37791486 11.73519676 11.73519676 +H 12.55642176 11.09069309 11.09069309 +""", +) + + +entry( + index = 49, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.30246,0.0290354,-3.55534e-05,2.49573e-08,-7.31784e-12,13414.8,0.662497], Tmin=(298.15,'K'), Tmax=(784.064,'K')), NASAPolynomial(coeffs=[2.87416,0.0159156,-1.04537e-05,3.61573e-09,-5.13039e-13,13011.6,-11.1189], Tmin=(784.064,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(111.74,'kJ/mol'), Cp0=(7.1278,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.866824113795065 [kcal/mol] +Sf298: 19.20691218431208 [cal/(mol-K)] +41 +Ni -0.09192878 -0.01538299 8.04607358 +Ni 2.54527089 -0.01742015 8.12479129 +Ni 4.99884213 0.08522813 8.04912247 +Ni 1.23244374 2.26854177 8.05360123 +Ni 3.67541834 2.14960056 8.07585969 +Ni 6.29660318 2.15421017 8.11580984 +Ni 2.53575376 4.34614497 8.06279 +Ni 4.9928234 4.44683581 8.06906163 +Ni 7.4308467 4.31772828 8.06126019 +Ni 1.17762159 0.77319716 9.95262069 +Ni 3.7935212 0.73377096 10.04034996 +Ni 6.2738273 0.7210134 10.0711748 +Ni 2.49114929 2.92259872 10.0408726 +Ni 4.94624383 2.94910833 9.98425682 +Ni 7.52530234 2.88586522 10.07159313 +Ni 3.75265018 5.09039694 10.04412548 +Ni 6.27278612 5.05673442 10.05637735 +Ni 8.7166564 5.10549276 9.97827794 +Ni -0.08968678 1.47756113 12.14110709 +Ni 2.47911737 1.41763581 11.99592826 +Ni 5.03013188 1.51800463 12.04457723 +Ni 1.24882165 3.68545975 12.01499375 +Ni 3.6744293 3.67170883 12.09989924 +Ni 6.23569171 3.56600216 12.04605531 +Ni 2.47170784 5.77430651 12.02944721 +Ni 5.03480678 5.85916975 12.02492017 +Ni 7.45509261 5.83099415 12.14354912 +Ni -0.04833007 -0.07723373 13.99779973 +Ni 2.41168773 0.06945142 14.0541734 +Ni 5.04403213 0.06175005 13.97421099 +Ni 1.29657828 2.24352435 13.95769806 +Ni 3.75832998 2.13686336 13.95513188 +Ni 6.22591647 2.19179174 14.40261969 +Ni 2.42187712 4.38713189 14.07448935 +Ni 5.05369642 4.37527944 13.9412095 +Ni 7.49507693 4.27946015 13.97698141 +O 7.29145082 1.48965581 16.91684158 +C 6.12182491 2.04601121 16.37314778 +H 5.95345142 3.08082676 16.68666705 +H 5.29192651 1.39941507 16.65092729 +H 8.01308636 2.12947768 16.82259186 +""", +) + + +entry( + index = 50, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846096,0.0257739,-3.53247e-05,2.9897e-08,-1.0382e-11,8547.68,25.8004], Tmin=(298.15,'K'), Tmax=(706.097,'K')), NASAPolynomial(coeffs=[1.72866,0.0111877,-4.33782e-06,6.39909e-10,-2.309e-14,8184.08,14.2747], Tmin=(706.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946327 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 51, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.430547,0.0182572,-2.55332e-05,2.19303e-08,-7.63974e-12,-14274.1,4.74201], Tmin=(298.15,'K'), Tmax=(702.308,'K')), NASAPolynomial(coeffs=[2.27813,0.00773571,-3.06427e-06,6.0452e-10,-4.94447e-14,-14533.6,-3.51888], Tmin=(702.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.713,'kJ/mol'), Cp0=(8.31468,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.868430429199826 [kcal/mol] +Sf298: 23.210958291782124 [cal/(mol-K)] +40 +Ni 0.0 -0.0 8.0 +Ni 2.51022907 -0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.0026287 1.44570128 12.07172165 +Ni 2.50690803 1.44735891 12.06818002 +Ni 5.01633094 1.44694555 12.06810168 +Ni 1.23613534 3.62964908 12.1080026 +Ni 3.76129779 3.62123916 12.0683256 +Ni 6.28546359 3.62937236 12.10687627 +Ni 2.50843272 5.79597307 12.07292147 +Ni 5.01609177 5.79648978 12.07159016 +Ni 7.52632944 5.77773343 12.10777138 +Ni -0.00521967 -0.00313672 14.09834581 +Ni 2.489664 0.01047466 14.07736109 +Ni 5.02894245 0.00971144 14.07841732 +Ni 1.25382906 2.15119194 14.07727373 +Ni 3.75955126 2.17081457 14.08826612 +Ni 6.26574926 2.15049217 14.07590505 +Ni 2.52290306 4.3506274 14.0781906 +Ni 4.99490548 4.35154175 14.07573519 +Ni 7.52174959 4.34330441 14.27603898 +N 7.50479192 4.33517463 16.34580897 +H 8.32718235 4.80750957 16.71334619 +H 7.4983535 3.38151779 16.69913866 +H 6.67779149 4.81173052 16.69761552 + + The two lowest frequencies, 0.0 and 71.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 52, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01763,0.038206,-6.26638e-05,5.30316e-08,-1.74875e-11,1858.34,27.6968], Tmin=(298.15,'K'), Tmax=(747.58,'K')), NASAPolynomial(coeffs=[4.3922,0.0092613,-4.58938e-06,1.24493e-09,-1.70097e-13,1049.45,3.17111], Tmin=(747.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033157 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 53, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03457,0.0347594,-4.57247e-05,3.07679e-08,-8.2156e-12,30159.9,6.44566], Tmin=(298.15,'K'), Tmax=(887.738,'K')), NASAPolynomial(coeffs=[2.74715,0.0132128,-9.31609e-06,3.42482e-09,-5.15036e-13,29310.9,-16.0537], Tmin=(887.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(249.897,'kJ/mol'), Cp0=(1.1327e-10,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.10742662085195 [kcal/mol] +Sf298: 6.831567311221339 [cal/(mol-K)] +40 +Ni -0.05838486 -0.05959041 8.08086645 +Ni 2.59096302 -0.04992794 8.09660876 +Ni 5.02912152 0.0752077 8.00958457 +Ni 1.27247083 2.24515621 8.06310157 +Ni 3.70416454 2.13525285 8.11117424 +Ni 6.36185635 2.12465034 8.07732211 +Ni 2.58389188 4.30541866 8.06900798 +Ni 5.02158149 4.39725508 8.02900621 +Ni 7.4563374 4.29743348 8.10163674 +Ni 1.26024335 0.72989054 9.9258421 +Ni 3.80998816 0.70614157 10.04488944 +Ni 6.26052378 0.72078406 10.04586615 +Ni 2.49675949 2.92261057 10.05387327 +Ni 5.06225501 2.9055946 9.96660065 +Ni 7.54743551 2.8806062 10.07536053 +Ni 3.81177596 5.02808905 10.07140882 +Ni 6.24813909 5.06492591 10.08305353 +Ni 8.8058255 5.0960223 9.93528649 +Ni -0.04753654 1.4004496 12.07076714 +Ni 2.57559146 1.4325106 12.00252878 +Ni 5.01485586 1.51739095 12.08580701 +Ni 1.24432986 3.70195102 12.03011271 +Ni 3.77239824 3.57785289 12.07200362 +Ni 6.30745845 3.59144893 12.07773038 +Ni 2.55774705 5.79185745 12.00277106 +Ni 5.00850221 5.87608689 12.0654841 +Ni 7.5145928 5.72333338 12.0341656 +Ni -0.02183942 -0.000637 14.04894492 +Ni 2.56690018 0.07755525 13.93349304 +Ni 5.00837527 -0.07862532 13.95671168 +Ni 1.29805124 2.16537581 13.8856411 +Ni 3.76397619 2.21303691 14.14947919 +Ni 6.35887626 2.06195319 14.16450678 +Ni 2.45285396 4.37901094 13.98413677 +Ni 4.9574218 4.49053225 14.11104564 +Ni 7.50934546 4.35464543 14.22267407 +N 6.21544501 3.6103236 15.43118434 +C 5.00137741 2.93907988 15.36990122 +H 4.5608154 2.70598579 16.34766176 +H 6.5616412 3.81266896 16.37119238 +""", +) + + +entry( + index = 54, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54042,0.0382174,-4.58637e-05,3.1533e-08,-9.0491e-12,27934.7,5.48308], Tmin=(298.15,'K'), Tmax=(803.936,'K')), NASAPolynomial(coeffs=[1.9859,0.020672,-1.3127e-05,4.38581e-09,-6.07076e-13,27367.7,-10.7598], Tmin=(803.936,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(231.905,'kJ/mol'), Cp0=(0.00997201,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.28308187784747 [kcal/mol] +Sf298: 12.558795671902374 [cal/(mol-K)] +42 +Ni -0.06903717 -0.04686327 8.06647924 +Ni 2.6071669 -0.03331579 8.09435268 +Ni 5.04056493 0.09524132 8.03274624 +Ni 1.29458307 2.25528394 8.05824149 +Ni 3.71660084 2.1368526 8.04957463 +Ni 6.38128402 2.14898735 8.13329146 +Ni 2.60421761 4.29900018 8.0780846 +Ni 5.04246626 4.45314871 8.05226127 +Ni 7.50823281 4.31691048 8.06213648 +Ni 1.25288839 0.72750708 9.92198603 +Ni 3.82228216 0.74356495 10.03195267 +Ni 6.2985826 0.72508425 10.05777818 +Ni 2.55573142 2.89167964 10.09017663 +Ni 5.00638181 2.94159438 9.95162571 +Ni 7.6199409 2.87939228 10.06012099 +Ni 3.82558343 5.0655382 10.08441468 +Ni 6.30894983 5.02675057 10.03227357 +Ni 8.79490643 5.11442204 9.98198971 +Ni 0.00227764 1.42303016 12.09522933 +Ni 2.55537058 1.42651298 12.05356692 +Ni 5.04160925 1.5098613 12.053412 +Ni 1.29218746 3.70360492 12.01396505 +Ni 3.81424106 3.57350537 12.09833243 +Ni 6.31167028 3.57413735 12.01903963 +Ni 2.54346046 5.80592635 11.99443889 +Ni 5.03268551 5.82645635 12.11569292 +Ni 7.50891614 5.79395972 12.07690611 +Ni -0.01476556 -0.02492747 14.03597248 +Ni 2.50043282 0.02575931 14.00430621 +Ni 5.10242293 0.01172686 13.96535076 +Ni 1.29898339 2.24446806 13.95422905 +Ni 3.74215838 2.06956313 14.15529247 +Ni 6.27745831 2.22379123 14.18357224 +Ni 2.52108316 4.38621055 13.95903919 +Ni 5.12851774 4.41605784 14.08556279 +Ni 7.5845198 4.30443941 13.98629874 +N 4.13478859 2.33827078 16.09701929 +C 5.38836002 3.04603597 15.77967172 +H 5.23809344 4.13551806 15.97973091 +H 6.22440449 2.74402022 16.42190663 +H 3.44632999 2.90991269 16.58195452 +H 4.28508716 1.46862822 16.5995319 +""", +) + + +entry( + index = 55, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.944711,0.0133487,-1.86775e-05,1.21085e-08,-3.00454e-12,28784.6,2.88195], Tmin=(298.15,'K'), Tmax=(973.438,'K')), NASAPolynomial(coeffs=[1.5695,0.00301813,-2.75974e-06,1.20785e-09,-2.05183e-13,28295.1,-9.18013], Tmin=(973.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(238.839,'kJ/mol'), Cp0=(9.96297e-29,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.53662737586399 [kcal/mol] +Sf298: 1.489078913636994 [cal/(mol-K)] +37 +Ni 0.01416094 0.08198674 8.02642479 +Ni 2.45145732 -0.05201965 8.10884562 +Ni 5.10128174 -0.03793164 8.03086391 +Ni 1.3331029 2.13700513 8.0765563 +Ni 3.76860087 2.26061002 8.08436163 +Ni 6.1973859 2.13805329 8.12634632 +Ni 2.4334811 4.30546943 8.06069292 +Ni 5.08886878 4.31085938 8.02325001 +Ni 7.53678787 4.42628917 8.05749058 +Ni 1.23041139 0.71926838 10.0226809 +Ni 3.79926148 0.7306823 9.93966062 +Ni 6.28911633 0.69536709 10.04837073 +Ni 2.49455344 2.89705403 10.04676597 +Ni 4.99598748 2.93566362 10.06999004 +Ni 7.54977117 2.88961585 10.00601902 +Ni 3.78517602 5.06663103 9.98670656 +Ni 6.27879509 5.01258832 10.050675 +Ni 8.75032254 5.09944891 10.05647664 +Ni -0.00097562 1.45318929 12.06198429 +Ni 2.57059604 1.42125131 12.08160396 +Ni 5.05614123 1.46259997 12.02380239 +Ni 1.20848836 3.68074456 12.04130579 +Ni 3.72446046 3.60506357 12.07050731 +Ni 6.31236804 3.5868914 12.05449548 +Ni 2.56045388 5.76360283 12.01821357 +Ni 5.02158663 5.77457748 12.03203301 +Ni 7.47741352 5.80354095 12.07385772 +Ni -0.02149562 -0.01912925 14.00799936 +Ni 2.40169814 0.05691116 13.99185263 +Ni 5.06614213 0.00958757 13.97903249 +Ni 1.36405746 2.22809929 13.95952232 +Ni 3.78170035 2.07365536 13.98554409 +Ni 6.30215386 2.1005028 14.19027855 +Ni 2.45720466 4.38854556 14.02052274 +Ni 4.91106531 4.38247772 14.17132978 +Ni 7.58108716 4.42065093 14.18955412 +N 6.25127366 3.64031626 14.97145892 +""", +) + + +entry( + index = 56, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 57, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.327788,0.0254236,-2.89568e-05,1.73557e-08,-4.27777e-12,12596.7,7.87344], Tmin=(298.15,'K'), Tmax=(907.592,'K')), NASAPolynomial(coeffs=[2.20324,0.0142688,-1.05211e-05,3.81388e-09,-5.4766e-13,12137.3,-4.09191], Tmin=(907.592,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.226,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.637874350682083 [kcal/mol] +Sf298: 24.723177131870845 [cal/(mol-K)] +40 +Ni 0.05837458 0.02959031 8.06478495 +Ni 2.52140886 -0.07395494 8.09663499 +Ni 4.96615737 0.03013504 8.03816531 +Ni 1.20176043 2.2070393 8.04735164 +Ni 3.83379034 2.20275282 8.09927039 +Ni 6.28285357 2.11794186 8.05628285 +Ni 2.51482428 4.28086487 8.0689211 +Ni 4.97618524 4.37973717 8.03370143 +Ni 7.59186086 4.37867992 8.05730807 +Ni 1.27759755 0.75147103 10.00328387 +Ni 3.75640977 0.7280004 10.03771714 +Ni 6.26721434 0.69289122 10.0039777 +Ni 2.48988968 2.85889783 10.00091741 +Ni 5.08194304 2.92572753 10.04531089 +Ni 7.51797434 2.90618206 10.03735664 +Ni 3.77578326 5.07259403 10.01154433 +Ni 6.29337269 5.00827318 10.05115367 +Ni 8.82082864 5.1040936 10.01605708 +Ni -0.04212419 1.43551102 12.02759068 +Ni 2.57490403 1.42102465 12.13613152 +Ni 5.03693503 1.50386284 12.06713548 +Ni 1.24370738 3.66912122 12.02463245 +Ni 3.74193065 3.58657095 11.99930714 +Ni 6.32802744 3.5927268 12.1038177 +Ni 2.59338652 5.75740677 12.0464268 +Ni 5.04648208 5.82828013 12.00694324 +Ni 7.50304825 5.75629994 12.07144414 +Ni 0.00629046 0.06320525 13.98659799 +Ni 2.48023404 -0.01537311 14.00633027 +Ni 5.06632969 -0.0138993 13.94110331 +Ni 1.28199539 2.15896759 13.96921962 +Ni 3.77280854 2.22107813 14.01091307 +Ni 6.27857297 2.1270718 14.22467965 +Ni 2.4604524 4.31536399 13.98314765 +Ni 4.92859504 4.40294632 14.1235906 +Ni 7.582578 4.38771516 14.2303683 +O 5.57157866 2.83039567 17.36262726 +C 6.04081437 3.74464581 16.70554294 +C 6.20834893 3.67759577 15.2203806 +H 6.36909258 4.69271589 17.17572472 + + The two lowest frequencies, 0.0 and 53.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 58, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 59, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89896,0.0473283,-3.80246e-05,1.95473e-08,-4.67486e-12,-10655,37.0402], Tmin=(298.15,'K'), Tmax=(899.138,'K')), NASAPolynomial(coeffs=[-0.18963,0.0352754,-1.79171e-05,4.63861e-09,-5.29589e-13,-11142.2,24.2573], Tmin=(899.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.9359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.308662461918424 [kcal/mol] +Sf298: 65.78298739922161 [cal/(mol-K)] +C 11.8865754 11.91846631 11.91846631 +C 13.23887293 11.25455824 11.25455824 +C 10.74033938 10.90742673 10.90742673 +H 11.67706211 12.65609224 12.65609224 +H 11.93875566 12.47664992 12.47664992 +H 13.48451869 10.53217436 10.53217436 +H 13.22468399 10.7171393 10.7171393 +H 14.046015 11.98866593 11.98866593 +H 10.63534008 10.36661205 10.36661205 +H 9.78564264 11.39428633 11.39428633 +H 10.92005056 10.16825746 10.16825746 +""", +) + + +entry( + index = 60, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47949,0.0630454,-7.13743e-05,4.66455e-08,-1.26685e-11,267.553,38.7566], Tmin=(298.15,'K'), Tmax=(862.69,'K')), NASAPolynomial(coeffs=[3.12409,0.0324252,-1.81305e-05,5.49764e-09,-7.43603e-13,-871.754,7.87381], Tmin=(862.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.823164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.953803516682986 [kcal/mol] +Sf298: 69.4299249971454 [cal/(mol-K)] +N 11.20769735 11.1556452 11.1556452 +C 10.71484538 10.64240185 10.64240185 +C 11.736973 11.02349927 11.02349927 +C 13.01983325 11.28310607 11.28310607 +H 10.26924825 9.66788433 9.66788433 +H 11.16810375 10.58418401 10.58418401 +H 9.90130298 11.37375085 11.37375085 +H 11.88954557 11.1921793 11.1921793 +H 10.44768845 10.52777349 10.52777349 +H 13.74374994 11.55534446 11.55534446 +H 13.36093864 11.24796117 11.24796117 +""", +) + + +entry( + index = 61, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 62, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 63, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 64, + label = "1Nu0p1c0{2,D}{3,S}{6,vdW}2Cu0p0c0{1,D}{4,S}{5,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.533388,0.018529,-1.33008e-05,5.39641e-09,-9.72502e-13,-3577.53,4.56951], Tmin=(298.15,'K'), Tmax=(1015.12,'K')), NASAPolynomial(coeffs=[1.1574,0.0160701,-9.66761e-06,3.01037e-09,-3.84888e-13,-3704.23,1.54963], Tmin=(1015.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-29.7646,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.371435098612127 [kcal/mol] +Sf298: 25.008996395865008 [cal/(mol-K)] +41 +Ni 0.0 -0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 -0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.01068571 1.45300619 12.10930953 +Ni 2.5130895 1.44224178 12.06484422 +Ni 5.04408015 1.4547754 12.11047158 +Ni 1.2595575 3.62249231 12.07293958 +Ni 3.77188725 3.62354272 12.07329198 +Ni 6.28274004 3.59578992 12.11607993 +Ni 2.51733072 5.79885207 12.07442072 +Ni 5.02391731 5.79563222 12.0734049 +Ni 7.53468129 5.79717284 12.07301241 +Ni 0.0132331 -0.01471813 14.08565714 +Ni 2.51561771 0.0008023 14.09231335 +Ni 5.02294742 -0.01547508 14.08113229 +Ni 1.28784341 2.17887228 14.07020648 +Ni 3.74909049 2.17640822 14.07084415 +Ni 6.27988805 2.17018827 14.31854986 +Ni 2.51880214 4.35155466 14.0960915 +Ni 5.01428151 4.36358644 14.0838471 +Ni 7.55465298 4.36463622 14.08370508 +N 6.38527386 2.14772069 16.26281554 +C 5.52428034 2.03127978 17.21053283 +H 5.82391541 2.0311841 18.25643061 +H 4.47390694 1.91945529 16.96304936 +H 7.3435489 2.24101175 16.60170851 + + The two lowest frequencies, 0.0 and 92.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 65, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 66, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.491213,0.0255845,-3.23116e-05,2.38508e-08,-7.31441e-12,-15998.4,5.23511], Tmin=(298.15,'K'), Tmax=(761.594,'K')), NASAPolynomial(coeffs=[2.82416,0.013332,-8.18058e-06,2.72835e-09,-3.8106e-13,-16353.8,-5.38473], Tmin=(761.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-132.847,'kJ/mol'), Cp0=(8.31531,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.723642640239532 [kcal/mol] +Sf298: 28.653646072662976 [cal/(mol-K)] +41 +Ni 0.0 -0.0 8.0 +Ni 2.51022907 -0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00157417 1.44702814 12.07052578 +Ni 2.50873444 1.44884378 12.06667137 +Ni 5.01928567 1.44857351 12.06768628 +Ni 1.24067842 3.6313382 12.10636366 +Ni 3.76383273 3.62282226 12.06807712 +Ni 6.2909472 3.63235573 12.10553562 +Ni 2.51085003 5.79752658 12.07288321 +Ni 5.0173647 5.79715877 12.07054007 +Ni 7.53033651 5.7808971 12.10597852 +Ni 0.00156991 0.00148955 14.09454114 +Ni 2.49221285 0.01262208 14.07469297 +Ni 5.03465334 0.01667496 14.07969372 +Ni 1.25647433 2.15297793 14.07481551 +Ni 3.7636928 2.17341426 14.0862286 +Ni 6.27153903 2.15787621 14.07614011 +Ni 2.53139852 4.35194681 14.07980701 +Ni 5.00406858 4.35263991 14.076175 +Ni 7.54121294 4.35409718 14.27078652 +O 8.59342767 4.93095852 17.01928049 +N 7.46601985 4.3136481 16.31337386 +H 6.61646998 4.79542939 16.61423065 +H 7.41535054 3.33784106 16.6119331 +H 8.40698895 4.82143216 17.96816638 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 67, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7974,0.0554788,-5.73352e-05,3.74311e-08,-1.06944e-11,1880.69,37.4128], Tmin=(298.15,'K'), Tmax=(808.099,'K')), NASAPolynomial(coeffs=[1.53783,0.0340243,-1.75196e-05,4.59088e-09,-5.3684e-13,1179.88,17.4206], Tmin=(808.099,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.10754861811227 [kcal/mol] +Sf298: 71.08574480743712 [cal/(mol-K)] +N 12.86375378 10.86038145 10.86038145 +C 10.55439817 11.59993252 11.59993252 +C 14.25568547 11.02329322 11.02329322 +C 12.00706626 11.68332735 11.68332735 +H 10.36372057 10.73464422 10.73464422 +H 10.24219184 12.5082063 12.5082063 +H 9.94149393 11.5350134 11.5350134 +H 14.86803915 11.13268602 11.13268602 +H 14.59342761 10.11503024 10.11503024 +H 14.43393757 11.88542327 11.88542327 +H 12.29784021 12.50652672 12.50652672 +""", +) + + +entry( + index = 68, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.826476,0.0294945,-3.92949e-05,2.86027e-08,-8.51621e-12,27444.3,2.03278], Tmin=(298.15,'K'), Tmax=(784.188,'K')), NASAPolynomial(coeffs=[2.20548,0.0140286,-9.71091e-06,3.45161e-09,-4.97787e-13,26968.8,-11.8575], Tmin=(784.188,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(228.214,'kJ/mol'), Cp0=(0.000528958,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.06587851460162 [kcal/mol] +Sf298: 9.149855977601044 [cal/(mol-K)] +40 +Ni 0.00064568 0.00297257 8.10583539 +Ni 2.66895736 -0.00675864 8.12092156 +Ni 5.09933883 0.11364129 8.14096437 +Ni 1.32722829 2.31281241 8.12102858 +Ni 3.74286559 2.16374163 8.08662473 +Ni 6.42129818 2.15313129 8.15256755 +Ni 2.64901983 4.35794412 8.13591997 +Ni 5.0736861 4.49179215 8.14037532 +Ni 7.52302276 4.34307154 8.08223056 +Ni 1.3266937 0.76654886 9.9603109 +Ni 3.85858509 0.81010579 10.10716078 +Ni 6.37855157 0.755111 10.13157227 +Ni 2.62188289 2.93040995 10.126081 +Ni 5.05066223 2.93218648 9.96893967 +Ni 7.6021563 2.95480706 10.08458826 +Ni 3.84107675 5.14449509 10.12968808 +Ni 6.35718932 5.09969313 10.07973165 +Ni 8.81539201 5.0919152 10.03562402 +Ni 0.09275941 1.51064652 12.1122948 +Ni 2.55610777 1.46870205 12.18576306 +Ni 5.11941272 1.53886522 12.08315065 +Ni 1.33117443 3.64504732 12.08950497 +Ni 3.89058849 3.67149103 12.0899457 +Ni 6.30929435 3.63856377 12.0593832 +Ni 2.51694154 5.79892622 12.06774306 +Ni 5.11747237 5.84782978 12.11630124 +Ni 7.58092281 5.86676592 12.09198066 +Ni 0.01281323 0.01099766 14.03162902 +Ni 2.59524011 -0.00487201 14.08977138 +Ni 5.0929488 0.06132805 13.9949178 +Ni 1.29638585 2.25417212 14.08328194 +Ni 3.72336885 2.14790672 14.21922188 +Ni 6.40905386 2.17096614 14.18875013 +Ni 2.59526987 4.37976612 13.99684729 +Ni 5.08242806 4.46497554 14.19190224 +Ni 7.5944782 4.38697111 14.01294877 +N 5.1364031 2.96278287 15.28295153 +C 4.31372549 2.47539172 16.22864326 +H 3.63766471 3.15148905 16.74852998 +H 4.56573885 1.54409357 16.73115327 +""", +) + + +entry( + index = 69, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9148,0.0796302,-8.10205e-05,4.71963e-08,-1.16329e-11,-59963,47.1949], Tmin=(298.15,'K'), Tmax=(920.326,'K')), NASAPolynomial(coeffs=[2.60593,0.0469448,-2.77509e-05,8.61095e-09,-1.15202e-12,-61347.3,11.5357], Tmin=(920.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788105 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 70, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69994,0.0350289,-3.45526e-05,1.80482e-08,-3.84287e-12,34109.2,13.7587], Tmin=(298.15,'K'), Tmax=(1073.54,'K')), NASAPolynomial(coeffs=[2.73936,0.0184857,-1.1434e-05,3.68948e-09,-4.98585e-13,33156.2,-7.9727], Tmin=(1073.54,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(282.065,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.32760414225963 [kcal/mol] +Sf298: 26.092090965889522 [cal/(mol-K)] +42 +Ni -0.0707848 -0.04627965 8.060754 +Ni 2.57881092 -0.02176237 8.08735402 +Ni 5.01621307 0.08558162 8.08366199 +Ni 1.27257669 2.25073085 8.08871253 +Ni 3.72332994 2.15105858 8.04806768 +Ni 6.36090185 2.13412849 8.09577846 +Ni 2.58038077 4.30283359 8.087492 +Ni 5.02268532 4.42787563 8.092138 +Ni 7.47638978 4.32132692 8.03789979 +Ni 1.23884321 0.71500425 9.95462062 +Ni 3.78292133 0.75640234 10.06134675 +Ni 6.28426634 0.71929037 10.05694639 +Ni 2.55023575 2.89771 10.06504219 +Ni 5.03341167 2.89877946 9.98920907 +Ni 7.54710142 2.94201393 10.04807555 +Ni 3.76855803 5.0799079 10.06312617 +Ni 6.3124113 5.06185033 10.04285424 +Ni 8.77876832 5.07239564 9.96046639 +Ni 0.01891723 1.50947736 12.03537801 +Ni 2.45803476 1.41838012 12.03243243 +Ni 5.06867001 1.46000739 12.06770559 +Ni 1.32892787 3.59277904 12.07251692 +Ni 3.80581501 3.65768573 12.07654283 +Ni 6.22950451 3.59689179 12.08828104 +Ni 2.45782455 5.76943725 12.03843649 +Ni 5.08174942 5.77709181 12.04752335 +Ni 7.54098884 5.8765622 12.07092917 +Ni 0.01745558 0.01039794 13.95253545 +Ni 2.48848253 -0.02484739 13.99606147 +Ni 5.03720187 -0.02946166 14.02102001 +Ni 1.22103528 2.16681629 13.99317707 +Ni 3.69418249 2.13120282 14.16452647 +Ni 6.30295988 2.14318422 14.20355961 +Ni 2.49504538 4.38003106 14.00921704 +Ni 5.01235993 4.38475236 14.23008384 +Ni 7.58742758 4.38184804 13.96499021 +C 4.99457855 2.86955764 16.7057288 +C 4.02822987 3.38787933 17.4887892 +C 4.97303825 2.85821072 15.25547184 +H 5.87971177 2.43510864 17.17142194 +H 3.13638399 3.83439986 17.06430659 +H 4.12007272 3.37707725 18.56736419 + + The two lowest frequencies, 0.0 and 94.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 71, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25988,0.0504,-5.51761e-05,3.22437e-08,-7.74143e-12,38040.3,11.1208], Tmin=(298.15,'K'), Tmax=(944.903,'K')), NASAPolynomial(coeffs=[2.20848,0.0272525,-1.84325e-05,6.3212e-09,-8.83326e-13,37006.8,-14.9513], Tmin=(944.903,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(314.711,'kJ/mol'), Cp0=(6.46956e-06,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 77.26249635842078 [kcal/mol] +Sf298: 10.705933662477062 [cal/(mol-K)] +43 +Ni -0.09758714 0.01602499 8.12289743 +Ni 2.38941053 0.09896654 8.07774204 +Ni 4.98913835 0.11562192 8.12600719 +Ni 1.22528556 2.29922861 8.12638193 +Ni 3.65936566 2.22694464 8.12301207 +Ni 6.13677071 2.26471247 8.09056141 +Ni 2.36828373 4.44340613 8.05955077 +Ni 4.98598713 4.46009579 8.09445756 +Ni 7.44005667 4.36638634 8.08550541 +Ni 1.18398493 0.80768021 10.02064484 +Ni 3.64682163 0.80433086 10.02845199 +Ni 6.21100007 0.82614909 10.07953314 +Ni 2.42140348 2.97868939 10.12530086 +Ni 4.95385983 2.97752563 10.06264975 +Ni 7.42080957 2.98965009 10.05576361 +Ni 3.6486455 5.10647992 10.02948995 +Ni 6.18912124 5.15587488 10.04827925 +Ni 8.70837305 5.13267716 10.0435109 +Ni -0.03548283 1.51925299 12.05700067 +Ni 2.42687818 1.63074744 12.21341651 +Ni 4.88133495 1.51804093 12.04545117 +Ni 1.08995848 3.6754079 12.10611957 +Ni 3.74721942 3.67620008 12.11097231 +Ni 6.18359222 3.76358006 12.10286766 +Ni 2.42055504 5.96259113 12.0775025 +Ni 4.89611979 5.83610915 12.03493002 +Ni 7.4645033 5.83397903 12.04260045 +Ni -0.03626783 -0.00275269 13.99182947 +Ni 2.4116302 0.03168663 13.9781999 +Ni 4.87596957 0.00043603 13.98883167 +Ni 1.19024091 2.18392514 14.20076415 +Ni 3.65416522 2.17777536 14.20494413 +Ni 6.18349854 2.11609803 14.12412245 +Ni 2.41479067 4.47627996 13.93773557 +Ni 4.91052343 4.42733746 14.22067488 +Ni 7.45839074 4.42133875 14.22072217 +C 6.17882017 3.02031874 16.36988125 +C 4.99095995 2.95848272 15.40692539 +C 7.37054959 2.95903725 15.41163647 +H 6.17649149 3.94864595 16.96403232 +H 6.17861283 2.17748137 17.07690105 +H 4.05767634 2.56022721 15.9298985 +H 8.30083005 2.56346798 15.93616573 +""", +) + + +entry( + index = 72, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 73, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {2,S} {3,S} {4,D} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.16815,0.0361649,-4.74731e-05,3.21748e-08,-8.80288e-12,-47391.5,9.29522], Tmin=(298.15,'K'), Tmax=(844.05,'K')), NASAPolynomial(coeffs=[3.92218,0.0167809,-1.30252e-05,4.96682e-09,-7.44208e-13,-48082,-9.74481], Tmin=(844.05,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-394.159,'kJ/mol'), Cp0=(8.42341,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.79965943140341 [kcal/mol] +Sf298: 34.32495729654631 [cal/(mol-K)] +41 +Ni -0.08977768 0.05809077 8.1054512 +Ni 2.5391207 0.03028621 8.10693874 +Ni 4.99756937 -0.01753946 8.03114043 +Ni 1.2310042 2.12927021 7.99012414 +Ni 3.69204177 2.22058674 8.08397593 +Ni 6.31923055 2.21029254 8.10291247 +Ni 2.53003697 4.3802376 8.09350122 +Ni 4.99905548 4.34296643 8.00756823 +Ni 7.48040845 4.37597204 8.11718813 +Ni 1.25651968 0.77543468 10.02628487 +Ni 3.78126387 0.7488823 10.01107155 +Ni 6.21619594 0.71711477 10.0841676 +Ni 2.46104522 2.8824095 10.04963305 +Ni 5.0032705 2.96019189 9.99427284 +Ni 7.55666633 2.89880211 10.03812185 +Ni 3.78725439 5.07968468 10.01925713 +Ni 6.21339818 5.06154074 10.02912872 +Ni 8.79719919 5.11974815 10.02086436 +Ni -0.03240543 1.453339 12.00755492 +Ni 2.47145974 1.42494578 12.17280263 +Ni 5.00110243 1.52336428 12.05970452 +Ni 1.28342771 3.66590569 12.09757373 +Ni 3.74467099 3.65467757 12.01981028 +Ni 6.27731289 3.57370286 12.10449979 +Ni 2.49378893 5.77349685 12.12259361 +Ni 5.02126744 5.83802502 12.10168944 +Ni 7.48503057 5.81817997 11.95547597 +Ni 0.06500986 0.01165702 14.04913798 +Ni 2.50396257 -0.09148735 14.04937411 +Ni 4.88794416 0.04517552 13.95312044 +Ni 1.16703232 2.22992058 14.04530355 +Ni 3.78680631 2.2292826 14.0520347 +Ni 6.25505449 2.09748387 14.02242008 +Ni 2.50302159 4.30574838 14.05812285 +Ni 4.942505 4.36517114 14.0457282 +Ni 7.57587087 4.41874276 13.97521657 +O 7.17746653 1.67923532 17.94582115 +O 7.14534062 1.64004158 15.73025374 +O 5.40644077 2.58770415 16.84013718 +C 6.49250952 2.01386048 16.81804714 +H 6.63598962 1.97983289 18.69160796 + + The two lowest frequencies, 0.0 and 27.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 74, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00548,0.0841365,-8.12177e-05,4.6931e-08,-1.17893e-11,-32923.1,48.991], Tmin=(298.15,'K'), Tmax=(894.893,'K')), NASAPolynomial(coeffs=[1.84693,0.0535072,-2.98769e-05,8.68336e-09,-1.10422e-12,-34149.5,16.6932], Tmin=(894.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.97,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00396465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.216092274980376 [kcal/mol] +Sf298: 84.12150070480659 [cal/(mol-K)] +O 13.65829433 12.00822649 12.00822649 +C 14.26749993 10.98756337 10.98756337 +C 11.94639586 12.07657349 12.07657349 +C 15.63722749 10.6376864 10.6376864 +C 10.87898609 11.11501506 11.11501506 +C 13.33394039 11.72426216 11.72426216 +H 13.73907979 10.08610114 10.08610114 +H 14.36222681 11.60816413 11.60816413 +H 11.94071184 12.05150009 12.05150009 +H 11.72080104 13.09677278 13.09677278 +H 16.23434147 10.09922138 10.09922138 +H 15.53843774 10.01159899 10.01159899 +H 16.1796011 11.53727688 11.53727688 +H 10.87733698 11.13438124 11.13438124 +H 11.06576426 10.08837461 10.08837461 +H 9.8873282 11.40299413 11.40299413 +""", +) + + +entry( + index = 75, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.49565,0.0442017,-5.45588e-05,3.80156e-08,-1.101e-11,6939.09,4.46311], Tmin=(298.15,'K'), Tmax=(796.262,'K')), NASAPolynomial(coeffs=[2.62706,0.0234915,-1.55453e-05,5.35194e-09,-7.54738e-13,6282.53,-14.4873], Tmin=(796.262,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.518,'kJ/mol'), Cp0=(3.41502e-05,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.986134389357872 [kcal/mol] +Sf298: 13.921348565196988 [cal/(mol-K)] +43 +Ni -0.08040387 -0.05235159 8.10617843 +Ni 2.56849408 -0.03579893 8.02862422 +Ni 5.01482302 0.08401048 8.07139 +Ni 1.26132992 2.25084048 8.11257686 +Ni 3.70414678 2.13471021 8.10718239 +Ni 6.33588226 2.13819916 8.02548261 +Ni 2.55904802 4.31363517 8.01860513 +Ni 5.0239862 4.41937593 8.10207003 +Ni 7.46376259 4.30109868 8.07111048 +Ni 1.26118761 0.70993 9.94023116 +Ni 3.72245528 0.70338675 10.04727617 +Ni 6.24860872 0.76216907 10.03754614 +Ni 2.52810571 2.94297828 10.04940437 +Ni 5.0497134 2.87847353 9.99042195 +Ni 7.48850681 2.89796202 10.04918373 +Ni 3.74022535 5.03506837 10.0520004 +Ni 6.27755894 5.09625477 10.05276603 +Ni 8.81860586 5.06633204 9.96506701 +Ni 0.04120975 1.42434502 12.05754311 +Ni 2.52301882 1.51216149 12.05448255 +Ni 4.95607218 1.44066823 12.06673576 +Ni 1.20635131 3.57526562 12.04864379 +Ni 3.82147928 3.59219189 12.09463226 +Ni 6.24810592 3.67218414 12.06808245 +Ni 2.51003523 5.87643097 12.07318878 +Ni 4.98326626 5.76487788 12.04614637 +Ni 7.5781002 5.76978737 11.99684191 +Ni 0.04151776 -0.03917769 13.98459401 +Ni 2.49305964 0.00528014 13.97061744 +Ni 4.96424102 -0.00453588 14.00659787 +Ni 1.28956671 2.16212329 13.99181604 +Ni 3.75426023 2.21098858 14.25610896 +Ni 6.3269179 2.13777073 14.00539617 +Ni 2.43178564 4.39202251 13.95516597 +Ni 5.01997412 4.34593385 14.232823 +Ni 7.54585665 4.38355162 13.98929724 +O 5.82806502 2.37220029 16.05553292 +C 3.92838526 3.62580853 16.87209868 +C 4.65268693 3.12289366 15.64282464 +H 3.05968968 4.22703529 16.60576841 +H 3.59953585 2.7684134 17.47346237 +H 4.59870651 4.23901861 17.4917926 +H 6.40867135 2.93220711 16.60718918 +""", +) + + +entry( + index = 76, + label = "1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.437303,0.0343134,-3.68756e-05,2.34631e-08,-6.42791e-12,-55327.5,7.9366], Tmin=(298.15,'K'), Tmax=(810.102,'K')), NASAPolynomial(coeffs=[2.92004,0.022054,-1.4175e-05,4.78105e-09,-6.62333e-13,-55729.8,-3.51821], Tmin=(810.102,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-459.947,'kJ/mol'), Cp0=(10.6257,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -107.22109603374994 [kcal/mol] +Sf298: 38.174825195671644 [cal/(mol-K)] +43 +Ni 0.0 0.0 8.0 +Ni 2.51022907 -0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni -0.00332743 1.45263308 12.09786657 +Ni 2.51289495 1.44881644 12.07341114 +Ni 5.03754266 1.45515939 12.09840053 +Ni 1.2607451 3.62412666 12.07462071 +Ni 3.77038307 3.62640386 12.07495629 +Ni 6.28023895 3.61066434 12.09875321 +Ni 2.51654387 5.79991256 12.07271123 +Ni 5.02336796 5.79977065 12.06926862 +Ni 7.53222817 5.80094262 12.066599 +Ni 0.01301314 -0.00953792 14.08137736 +Ni 2.51674537 0.00243777 14.09257014 +Ni 5.02576886 -0.00689655 14.07762519 +Ni 1.2795693 2.18214775 14.08551446 +Ni 3.76372852 2.1822671 14.08548096 +Ni 6.28680512 2.17214221 14.20355283 +Ni 2.52220334 4.35648106 14.097133 +Ni 5.01937547 4.36447623 14.08448253 +Ni 7.55240234 4.37010897 14.07690914 +O 6.49253516 2.28247382 16.47340138 +O 6.75256014 1.11823441 18.51927088 +C 5.89739668 1.37937391 17.43501032 +H 4.93240501 1.78412016 17.75811715 +H 5.7680486 0.43721303 16.90748252 +H 6.29012079 3.201483 16.7041899 +H 6.72154571 1.85350301 19.14516965 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 77, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.325396,0.0185896,-3.02092e-05,2.53756e-08,-8.22811e-12,32563.7,4.91742], Tmin=(298.15,'K'), Tmax=(764.395,'K')), NASAPolynomial(coeffs=[3.11607,0.00398612,-1.552e-06,3.8209e-10,-5.37467e-14,32137,-7.79619], Tmin=(764.395,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(270.664,'kJ/mol'), Cp0=(8.31463,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 66.10584610989369 [kcal/mol] +Sf298: 22.211409324948374 [cal/(mol-K)] +39 +Ni 0.01657277 0.01350585 8.05005099 +Ni 2.51691762 -0.02165134 8.14433548 +Ni 4.98351123 0.05734519 8.04715521 +Ni 1.19278419 2.22841198 8.05556506 +Ni 3.84200812 2.20486235 8.07323252 +Ni 6.29657003 2.1348541 8.01898794 +Ni 2.52292765 4.26954719 8.03905267 +Ni 5.00645413 4.37413025 8.00741296 +Ni 7.53023603 4.35804541 7.99752819 +Ni 1.19894896 0.75608785 9.99858783 +Ni 3.81290282 0.71412596 10.03439281 +Ni 6.28004239 0.72002278 10.00811527 +Ni 2.51515097 2.85942051 10.00049473 +Ni 4.99942728 2.94557521 10.07143977 +Ni 7.54005194 2.89929315 10.06804212 +Ni 3.78172872 5.07706071 9.95804673 +Ni 6.30293823 5.01184148 10.00058647 +Ni 8.76910671 5.07787271 9.93141787 +Ni -0.05104458 1.46786128 12.09740855 +Ni 2.50452211 1.38992466 11.98797364 +Ni 5.08126944 1.49373121 12.04044497 +Ni 1.29372494 3.67121273 12.02430091 +Ni 3.69634999 3.66148238 12.06476523 +Ni 6.28278219 3.5425825 12.09613887 +Ni 2.51637921 5.76505659 12.01144348 +Ni 5.07942805 5.79833031 11.99743017 +Ni 7.48111169 5.80857597 12.12520613 +Ni -0.00473251 -0.0584032 13.96387571 +Ni 2.44598493 0.04478747 14.04942348 +Ni 5.05805143 0.02970582 13.9541758 +Ni 1.31578335 2.22618253 13.94528513 +Ni 3.74194905 2.12279355 13.91882945 +Ni 6.26109546 2.20754276 14.376672 +Ni 2.48778906 4.37860985 14.07934684 +Ni 5.03268218 4.39052177 13.94147804 +Ni 7.54403872 4.31226181 13.979495 +N 6.26865561 2.13669198 16.17229932 +H 5.44102799 2.21495424 16.75379856 +H 7.10238197 2.0506396 16.74381426 + + The two lowest frequencies, 0.0 and 82.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 78, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.17074,0.0234996,-3.04027e-05,2.11457e-08,-5.96667e-12,34932.1,2.8337], Tmin=(298.15,'K'), Tmax=(834.187,'K')), NASAPolynomial(coeffs=[1.55532,0.0104253,-6.88839e-06,2.34971e-09,-3.32533e-13,34477.4,-9.82319], Tmin=(834.187,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(290.041,'kJ/mol'), Cp0=(3.20171e-19,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 70.34186484206444 [kcal/mol] +Sf298: 3.9576800484442844 [cal/(mol-K)] +39 +Ni 0.01321993 0.00773187 8.07500677 +Ni 2.67372204 0.01805244 8.10240011 +Ni 5.09923263 0.12495557 8.09906394 +Ni 1.35264667 2.30738796 8.10237446 +Ni 3.80076751 2.19462303 8.04695488 +Ni 6.42889349 2.17024383 8.10158597 +Ni 2.65783178 4.35428238 8.09890611 +Ni 5.09378503 4.4824896 8.10131883 +Ni 7.5525855 4.36093032 8.04332969 +Ni 1.32365095 0.76488028 9.96589834 +Ni 3.85987738 0.81241215 10.0822212 +Ni 6.35822732 0.76121099 10.07108136 +Ni 2.63365221 2.93704013 10.08255059 +Ni 5.10893314 2.9498185 9.99144996 +Ni 7.60444802 2.97304065 10.05172276 +Ni 3.838741 5.126262 10.07092609 +Ni 6.37680107 5.09928152 10.0512292 +Ni 8.84068088 5.10420628 9.97282044 +Ni 0.06484586 1.54308121 12.04659361 +Ni 2.50815337 1.44822632 12.09820398 +Ni 5.1381597 1.52398715 12.08058178 +Ni 1.40226515 3.64392616 12.07749129 +Ni 3.88894518 3.68828959 12.08089654 +Ni 6.31771938 3.64747336 12.1236457 +Ni 2.53575136 5.81181042 12.01627885 +Ni 5.13469455 5.80635066 12.04650928 +Ni 7.62200353 5.91405542 12.07688095 +Ni 0.09735708 0.0552421 13.97688854 +Ni 2.53898814 -0.05293323 13.99951855 +Ni 5.12692919 -0.00225854 14.01959896 +Ni 1.22311009 2.22500557 13.99955544 +Ni 3.71953594 2.14760733 14.08063982 +Ni 6.31334785 2.17299489 14.2392289 +Ni 2.56220053 4.44153496 14.01988664 +Ni 5.03957195 4.38065406 14.23966737 +Ni 7.66201676 4.42351626 13.98511184 +C 4.9659793 2.86669819 15.36710893 +H 3.98362192 2.29939012 15.71279916 +H 5.38580701 3.10809847 16.35298488 +""", +) + + +entry( + index = 79, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.422105,0.0241741,-4.54196e-05,3.98894e-08,-1.32847e-11,2253.79,-0.360236], Tmin=(298.15,'K'), Tmax=(743.989,'K')), NASAPolynomial(coeffs=[3.60741,0.0025111,-1.74645e-06,7.57683e-10,-1.36292e-13,1654.17,-18.6089], Tmin=(743.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.0153,'kJ/mol'), Cp0=(9.32289e-13,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.70949166381441 [kcal/mol] +Sf298: 5.460492830621834 [cal/(mol-K)] +38 +Ni -0.02200272 -0.01273048 8.06461426 +Ni 2.61565791 -0.02181161 8.06182372 +Ni 5.05595721 0.09183559 8.05352169 +Ni 1.28811821 2.27716237 8.056899 +Ni 3.73346404 2.15626274 8.11398918 +Ni 6.39215332 2.14902865 8.0489858 +Ni 2.60803761 4.33260883 8.05706505 +Ni 5.05683615 4.46115697 8.04523021 +Ni 7.48226009 4.32061095 8.08950965 +Ni 1.31340259 0.76258018 9.92682415 +Ni 3.79665587 0.70975696 10.04375092 +Ni 6.28007135 0.7440414 10.02652309 +Ni 2.50836527 2.92665961 10.04290324 +Ni 5.09661841 2.94440946 9.94585552 +Ni 7.55078542 2.88768925 10.09358248 +Ni 3.79049365 5.06451748 10.02648388 +Ni 6.27174255 5.09261392 10.09325619 +Ni 8.84048332 5.10627278 9.99161145 +Ni 0.04057847 1.43106282 12.09482831 +Ni 2.51508701 1.45224826 12.07269869 +Ni 5.04192481 1.5169945 12.02349131 +Ni 1.28646039 3.6626549 12.04255289 +Ni 3.83420882 3.60437939 12.02270347 +Ni 6.26363909 3.618226 12.05590727 +Ni 2.53378633 5.81165038 12.07665994 +Ni 5.0230122 5.83960553 12.09554338 +Ni 7.58093645 5.80340032 12.04031165 +Ni -0.02600001 -0.01511227 14.04367107 +Ni 2.59543432 -0.01133222 14.0154361 +Ni 5.03897436 0.06652264 13.97641241 +Ni 1.28821297 2.25298466 14.01629307 +Ni 3.7096233 2.14159404 14.10622418 +Ni 6.39777778 2.13385955 14.10956985 +Ni 2.57751482 4.33176941 13.97564136 +Ni 5.0472809 4.47402576 14.11096453 +Ni 7.54199136 4.3546418 13.96174197 +O 5.05980136 2.92122233 15.37810526 +H 5.0688736 2.92684139 16.34344735 +""", +) + + +entry( + index = 80, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.87229,0.010718,-2.4547e-05,3.13374e-08,-1.5919e-11,-1125.47,-9.0776], Tmin=(298.15,'K'), Tmax=(519.314,'K')), NASAPolynomial(coeffs=[2.67913,0.00384693,-2.80439e-06,9.91253e-10,-1.38495e-13,-1200.42,-12.3562], Tmin=(519.314,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.09043,'kJ/mol'), Cp0=(1.96226e-06,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5044683213217049 [kcal/mol] +Sf298: 7.825816807877231 [cal/(mol-K)] +38 +Ni -0.08499511 -0.0423484 8.06813362 +Ni 2.57181932 -0.039939 8.09520098 +Ni 5.01219005 0.07785183 8.05878689 +Ni 1.26289944 2.24823087 8.08897784 +Ni 3.70638072 2.13179589 8.079001 +Ni 6.35516822 2.14173504 8.09060911 +Ni 2.57893244 4.29766704 8.06335932 +Ni 5.01190387 4.42535232 8.07496366 +Ni 7.45768522 4.3071299 8.05417975 +Ni 1.23373404 0.71292544 9.93841518 +Ni 3.78558865 0.71833755 10.05856322 +Ni 6.2620647 0.73598004 10.04572869 +Ni 2.54781429 2.90292953 10.06226299 +Ni 5.01817699 2.90183413 9.97780258 +Ni 7.56242005 2.93466438 10.08075539 +Ni 3.75064356 5.08301804 10.05724751 +Ni 6.28513663 5.03497879 10.06665452 +Ni 8.77864403 5.07092259 9.92878315 +Ni 0.02045451 1.43876964 12.00815122 +Ni 2.48523228 1.4089229 12.00336017 +Ni 4.96823985 1.5065608 12.07328921 +Ni 1.29033637 3.658394 12.05566136 +Ni 3.83339321 3.6397602 12.07869377 +Ni 6.28145746 3.56266329 12.10056251 +Ni 2.49664892 5.80538902 12.07476185 +Ni 4.99133412 5.82631626 12.016524 +Ni 7.54609523 5.78078846 12.05644505 +Ni 0.02774844 -0.01504125 13.9829332 +Ni 2.5225511 0.0204216 13.96656653 +Ni 4.95732837 -0.02112757 14.01411342 +Ni 1.20600458 2.16650566 13.96601236 +Ni 3.72127241 2.1493749 14.12645742 +Ni 6.29903774 2.15596098 14.13088079 +Ni 2.51933732 4.41064529 14.01189703 +Ni 4.99910549 4.37694774 14.13395843 +Ni 7.60230744 4.32561772 14.00063058 +O 5.00965929 2.88614595 16.55746189 +C 5.01541912 2.89748105 15.36244587 +""", +) + + +entry( + index = 81, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55106,0.046454,-4.14521e-05,1.93455e-08,-3.61183e-12,35311.3,13.2358], Tmin=(298.15,'K'), Tmax=(946.716,'K')), NASAPolynomial(coeffs=[0.829822,0.030239,-1.93969e-05,6.37492e-09,-8.62835e-13,34379,-8.20273], Tmin=(946.716,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(291.589,'kJ/mol'), Cp0=(1.54523e-05,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.51267336175212 [kcal/mol] +Sf298: 10.276417949759551 [cal/(mol-K)] +44 +Ni 0.0728306 0.00655457 8.00706782 +Ni 2.51224666 0.12599111 8.08240909 +Ni 4.94797942 0.00978287 8.06506806 +Ni 1.16271491 2.16944763 8.06799869 +Ni 3.82109081 2.1905437 8.02213523 +Ni 6.27117741 2.31353115 8.05564528 +Ni 2.49702541 4.47597484 8.05055884 +Ni 4.93680721 4.34968829 8.04940798 +Ni 7.58089713 4.34893035 8.02245826 +Ni 1.21414855 0.73177216 10.04181318 +Ni 3.76998554 0.80700693 10.01126222 +Ni 6.29608825 0.77376771 9.94818796 +Ni 2.52736985 2.9531805 9.9527996 +Ni 5.00152944 2.92239138 10.03165924 +Ni 7.51609712 2.94760622 10.07091483 +Ni 3.72938986 5.14415072 10.01069773 +Ni 6.26968558 5.1096595 9.93841484 +Ni 8.73810089 5.10110328 10.00076711 +Ni -0.0623475 1.51950328 12.03214239 +Ni 2.46322748 1.45398028 12.0015007 +Ni 5.07211438 1.47468736 12.07451491 +Ni 1.29832372 3.65967598 11.99332983 +Ni 3.74770969 3.74917098 12.05130753 +Ni 6.23806486 3.64120657 12.04975337 +Ni 2.4417891 5.84904799 12.02007005 +Ni 5.05989917 5.80266861 12.0864844 +Ni 7.51480965 5.89899118 12.0147684 +Ni 0.05655995 0.01572485 14.05165029 +Ni 2.54921183 0.08489596 13.9781847 +Ni 5.02222966 0.03508518 14.16699865 +Ni 1.28831866 2.23562799 13.93973816 +Ni 3.69379093 2.25832877 13.92846611 +Ni 6.32272267 2.29701381 14.30880534 +Ni 2.44675087 4.38236693 13.98513658 +Ni 5.04108097 4.31944116 14.00364394 +Ni 7.52052718 4.46228538 13.96232988 +C 5.85635046 1.41686321 16.65472098 +C 6.01379856 2.87666006 16.20428144 +C 6.30684568 0.70427455 15.37448661 +H 6.48200613 1.15976071 17.5185364 +H 4.81808158 1.17370863 16.89722639 +H 5.1578579 3.51411894 16.42621792 +H 6.93147283 3.33464329 16.57417272 +H 7.27555242 0.0890713 15.67373107 +""", +) + + +entry( + index = 82, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.60968,0.03282,-4.37117e-05,3.0591e-08,-8.59391e-12,31935,4.73052], Tmin=(298.15,'K'), Tmax=(840.173,'K')), NASAPolynomial(coeffs=[2.42656,0.0136035,-9.40333e-06,3.36739e-09,-4.93226e-13,31256.8,-14.0391], Tmin=(840.173,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(264.987,'kJ/mol'), Cp0=(1.63649e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 64.74963966579782 [kcal/mol] +Sf298: 7.258081958047962 [cal/(mol-K)] +40 +Ni 0.00707365 0.00527372 8.10638108 +Ni 2.66658981 0.03111571 8.13618868 +Ni 5.09596085 0.13551997 8.13582582 +Ni 1.35380316 2.31764032 8.13384159 +Ni 3.79172605 2.20432512 8.07162631 +Ni 6.42947385 2.17566903 8.15229821 +Ni 2.65882935 4.36192472 8.13803233 +Ni 5.09804216 4.48932224 8.14400959 +Ni 7.56472809 4.37506859 8.06422291 +Ni 1.30910701 0.77717052 9.97704299 +Ni 3.86372229 0.82350701 10.10773144 +Ni 6.37228258 0.74817768 10.10543809 +Ni 2.63785712 2.93223029 10.12200482 +Ni 5.09932826 2.95408961 10.01755967 +Ni 7.61394228 2.9906065 10.07107545 +Ni 3.85098813 5.12491912 10.11735352 +Ni 6.39050834 5.11051031 10.0776947 +Ni 8.83273899 5.11673965 10.01260759 +Ni 0.08756038 1.55461165 12.06799829 +Ni 2.51302793 1.46300948 12.11611764 +Ni 5.14881484 1.53052525 12.10585635 +Ni 1.38578288 3.64979466 12.08823522 +Ni 3.89933803 3.67796108 12.11426888 +Ni 6.32753795 3.66474525 12.11455856 +Ni 2.54361004 5.81007286 12.0670875 +Ni 5.1458021 5.82407701 12.06690245 +Ni 7.62854513 5.93619017 12.1215731 +Ni 0.09155262 0.08104579 13.99786632 +Ni 2.53055909 -0.03236766 14.04863522 +Ni 5.17185145 0.02592783 14.03775262 +Ni 1.28462503 2.23395073 14.05121671 +Ni 3.70124826 2.1187473 14.16221573 +Ni 6.38505635 2.22032867 14.21847931 +Ni 2.56140633 4.40466228 14.02920273 +Ni 5.08673815 4.40065211 14.22639749 +Ni 7.66404769 4.46139665 14.01835081 +C 4.1818685 2.36737608 16.24086265 +C 5.03039775 2.87608921 15.26177747 +H 3.48794825 3.01940494 16.76602963 +H 4.41982009 1.43577022 16.74875825 +""", +) + + +entry( + index = 83, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72959,0.0545643,-6.0717e-05,4.06987e-08,-1.15934e-11,-44577.9,37.1877], Tmin=(298.15,'K'), Tmax=(819.9,'K')), NASAPolynomial(coeffs=[2.25088,0.0302646,-1.62574e-05,4.54557e-09,-5.68915e-13,-45394.6,14.1492], Tmin=(819.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.30318227910767 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 84, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.16583,0.0217821,-2.45082e-05,1.82447e-08,-6.17309e-12,29719.5,-6.32592], Tmin=(298.15,'K'), Tmax=(654.578,'K')), NASAPolynomial(coeffs=[2.21849,0.0153495,-9.76766e-06,3.23202e-09,-4.3942e-13,29581.7,-10.9583], Tmin=(654.578,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(248.275,'kJ/mol'), Cp0=(8.49364e-06,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.30720746588294 [kcal/mol] +Sf298: 11.66000022345855 [cal/(mol-K)] +41 +Ni -0.11257178 -0.06484261 7.97896837 +Ni 2.50325116 -0.09486733 8.13638381 +Ni 4.94854353 0.01173327 8.11480896 +Ni 1.16946308 2.21546457 8.13646252 +Ni 3.62611954 2.09377538 8.00492848 +Ni 6.2606942 2.07205115 8.1178382 +Ni 2.48437266 4.27978324 8.11486602 +Ni 4.92459553 4.38604401 8.11765198 +Ni 7.38250612 4.2623303 8.01694787 +Ni 1.15378375 0.66615209 9.98567639 +Ni 3.69907487 0.73137243 10.04576995 +Ni 6.23387549 0.63761729 10.05896099 +Ni 2.48280967 2.83801469 10.04615562 +Ni 4.90847333 2.83392058 9.96868644 +Ni 7.41570157 2.88159569 10.08236198 +Ni 3.66903794 5.0800693 10.05888864 +Ni 6.20322429 4.98141083 10.08244479 +Ni 8.65169663 4.99505861 9.98241127 +Ni -0.0796739 1.43939405 12.08147469 +Ni 2.37874309 1.37348455 12.1094545 +Ni 5.01188744 1.41883791 12.03807245 +Ni 1.20476454 3.55976616 12.03616841 +Ni 3.73485939 3.63113972 12.03802128 +Ni 6.14874869 3.55000648 12.10358643 +Ni 2.33562039 5.6963726 12.04846421 +Ni 4.97214899 5.73300676 12.08193307 +Ni 7.45074699 5.78550186 12.03617235 +Ni -0.14514661 -0.08374819 13.96895159 +Ni 2.4637385 -0.03760113 13.99617318 +Ni 4.95344008 0.04222732 13.99725805 +Ni 1.19909332 2.15224236 13.9960851 +Ni 3.67318397 2.12100202 13.97302868 +Ni 6.23699197 2.10393097 14.23813974 +Ni 2.5134659 4.26878904 13.99692492 +Ni 4.94100666 4.34874324 14.23823732 +Ni 7.50860518 4.33553773 14.07785309 +N 5.82482704 3.36292556 16.70947509 +C 6.26971315 3.61839456 15.43489941 +H 6.33338282 3.65774372 17.5317943 +H 4.96036068 2.86367568 16.84462133 +H 7.28858098 4.20687676 15.68265746 +""", +) + + +entry( + index = 85, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93686,0.0693652,-9.20974e-05,6.75952e-08,-2.01749e-11,-33096.7,38.8464], Tmin=(298.15,'K'), Tmax=(799.87,'K')), NASAPolynomial(coeffs=[5.02155,0.0295689,-1.74714e-05,5.40025e-09,-7.36868e-13,-34369.9,2.22839], Tmin=(799.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.919,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241253,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.757155962101024 [kcal/mol] +Sf298: 78.00355225018978 [cal/(mol-K)] +O 10.10539252 13.34088759 13.34088759 +O 14.82946505 12.17912799 12.17912799 +C 11.50256115 11.39240029 11.39240029 +C 12.95173915 11.22998111 11.22998111 +C 10.80324811 12.47135333 12.47135333 +C 13.94758957 11.74076942 11.74076942 +H 10.97276409 10.44763586 10.44763586 +H 11.40113765 11.63689683 11.63689683 +H 13.21287712 10.71261396 10.71261396 +H 10.97627121 12.4165822 12.4165822 +""", +) + + +entry( + index = 86, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.383597,0.0141883,-2.47693e-05,2.01387e-08,-6.28317e-12,3818.84,0.191637], Tmin=(298.15,'K'), Tmax=(781.319,'K')), NASAPolynomial(coeffs=[1.89323,0.0025321,-2.39152e-06,1.04485e-09,-1.73751e-13,3463.05,-10.2309], Tmin=(781.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(31.7999,'kJ/mol'), Cp0=(2.43646e-21,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.252422580174146 [kcal/mol] +Sf298: 2.583013456068853 [cal/(mol-K)] +37 +Ni 0.08103663 0.05056329 7.95285207 +Ni 2.52768952 -0.06518194 8.11256709 +Ni 4.98436403 0.03170766 8.09763857 +Ni 1.20614444 2.22781963 8.11355293 +Ni 3.80301113 2.20225289 7.96582076 +Ni 6.27941173 2.11453121 8.09415213 +Ni 2.52122298 4.31006209 8.0975619 +Ni 4.97408632 4.38372074 8.09393796 +Ni 7.57763986 4.37726906 7.97275235 +Ni 1.22854371 0.7112147 10.00799018 +Ni 3.76528941 0.78289889 10.01383529 +Ni 6.3107014 0.68552755 10.02400339 +Ni 2.55755307 2.8762343 10.01681502 +Ni 4.97141765 2.87083085 10.00057176 +Ni 7.48762221 2.93940492 10.03276783 +Ni 3.75314565 5.12607384 10.02250377 +Ni 6.29164898 5.01959768 10.03449553 +Ni 8.73657342 5.04044091 10.00483761 +Ni -0.01096201 1.49676858 12.06839919 +Ni 2.45439016 1.41650884 12.09576088 +Ni 5.08228249 1.43455632 12.04906727 +Ni 1.25833261 3.59926955 12.02372468 +Ni 3.78539696 3.68679014 12.04799368 +Ni 6.21038046 3.58461221 12.05186829 +Ni 2.42904797 5.74486058 12.01125496 +Ni 5.06279179 5.76653532 12.07148351 +Ni 7.51628062 5.81652861 12.01842063 +Ni -0.05209265 -0.03245754 13.93834247 +Ni 2.55676652 0.00543779 13.97599997 +Ni 5.03890134 0.0279101 13.99083545 +Ni 1.27584528 2.19609717 13.97371233 +Ni 3.73733094 2.16115507 13.9385657 +Ni 6.29479469 2.09609001 14.22354439 +Ni 2.55024202 4.34040786 13.99176184 +Ni 4.97036817 4.40058403 14.22279853 +Ni 7.60123922 4.38759927 14.14151496 +O 6.30552563 3.63544696 15.20388791 +""", +) + + +entry( + index = 87, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.654169,0.0302277,-4.26356e-05,3.22674e-08,-9.84556e-12,15400.4,0.857907], Tmin=(298.15,'K'), Tmax=(775.054,'K')), NASAPolynomial(coeffs=[2.72779,0.0127737,-8.85607e-06,3.21178e-09,-4.73452e-13,14876.2,-14.5963], Tmin=(775.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(128.234,'kJ/mol'), Cp0=(1.49113e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.25341567002792 [kcal/mol] +Sf298: 8.964346608355822 [cal/(mol-K)] +40 +Ni 0.01099711 0.07092713 8.08098098 +Ni 2.45061405 -0.04214676 8.06986 +Ni 5.10412649 -0.06052582 8.05064295 +Ni 1.32752916 2.12349801 8.03479531 +Ni 3.76472505 2.23716863 8.0569686 +Ni 6.19423403 2.11277835 8.06458352 +Ni 2.45442376 4.29180349 8.05920624 +Ni 5.08970645 4.30038368 8.03538579 +Ni 7.53723553 4.39425196 8.10116684 +Ni 1.24856192 0.742148 10.07788053 +Ni 3.78897989 0.69593416 9.9266408 +Ni 6.2821755 0.72023075 10.08358498 +Ni 2.48886347 2.89186548 10.02856879 +Ni 5.03085146 2.91404437 10.03428298 +Ni 7.52669577 2.84311584 9.95575431 +Ni 3.78155084 5.00786743 9.99040675 +Ni 6.27132789 5.08579907 10.03410001 +Ni 8.8055086 5.09100362 10.02413007 +Ni -0.0183094 1.47500446 12.08281922 +Ni 2.56732689 1.41216043 12.03288701 +Ni 5.03855902 1.49177084 12.08829866 +Ni 1.22072691 3.62045094 12.03320758 +Ni 3.69809491 3.563004 12.10780072 +Ni 6.31677885 3.59542433 12.02226371 +Ni 2.55896192 5.74766681 12.01098045 +Ni 5.05279839 5.81906957 12.02171497 +Ni 7.52694555 5.77524367 12.11461379 +Ni -0.01197336 -0.04469516 13.9617799 +Ni 2.45569232 -0.00753529 14.00882743 +Ni 5.10396564 0.01077598 13.99761422 +Ni 1.3855356 2.15052722 14.08115325 +Ni 3.79807299 2.09971851 14.03756405 +Ni 6.21834723 2.23808891 14.14249578 +Ni 2.42880821 4.38764324 13.9808319 +Ni 4.99727578 4.38187375 13.94182578 +Ni 7.46823895 4.36315922 14.1414594 +O 7.07960256 3.15392337 15.72206096 +N 8.32798912 2.43438053 15.95908936 +H 8.89914917 3.04372674 16.54770709 +H 8.08074839 1.60280585 16.49936912 +""", +) + + +entry( + index = 88, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.9351,0.0969857,-9.86577e-05,5.77062e-08,-1.43087e-11,-52378.1,52.6758], Tmin=(298.15,'K'), Tmax=(915.257,'K')), NASAPolynomial(coeffs=[3.12997,0.0573646,-3.37176e-05,1.04002e-08,-1.38608e-12,-54037.4,9.74553], Tmin=(915.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.216,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00422263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.55991946662901 [kcal/mol] +Sf298: 87.16859031852296 [cal/(mol-K)] +O 15.18202025 9.93467579 9.93467579 +O 13.56023322 12.40212956 12.40212956 +C 13.82339796 11.64715387 11.64715387 +C 11.50005681 12.04455148 12.04455148 +C 15.22165077 11.14596447 11.14596447 +C 10.97688289 10.67184691 10.67184691 +C 13.01303527 12.08271127 12.08271127 +H 11.08804505 12.83466349 12.83466349 +H 11.19284137 12.22361525 12.22361525 +H 13.89994806 12.52610661 12.52610661 +H 13.27202023 10.8891181 10.8891181 +H 15.76680649 10.8970773 10.8970773 +H 15.77567738 11.92880615 11.92880615 +H 11.27545714 10.48980144 10.48980144 +H 11.37096346 9.85777998 9.85777998 +H 9.88706205 10.64283 10.64283 +H 14.87687614 10.16996569 10.16996569 +""", +) + + +entry( + index = 89, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13579,0.0869824,-9.77574e-05,6.12368e-08,-1.58302e-11,-16739.8,46.3052], Tmin=(298.15,'K'), Tmax=(897.765,'K')), NASAPolynomial(coeffs=[4.35181,0.044715,-2.71441e-05,8.80625e-09,-1.23148e-12,-18443.5,1.55517], Tmin=(897.765,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.429,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344649,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.12037247024741 [kcal/mol] +Sf298: 77.76980890390895 [cal/(mol-K)] +O 10.64502961 13.08836587 13.08836587 +C 13.88551899 11.24938107 11.24938107 +C 12.90368004 12.35567658 12.35567658 +C 11.4702149 12.01451543 12.01451543 +C 13.32017682 13.6007851 13.6007851 +C 10.97825965 10.78949926 10.78949926 +H 13.72844657 10.83930656 10.83930656 +H 14.90702277 11.62337929 11.62337929 +H 13.78506782 10.42318963 10.42318963 +H 12.62630159 14.40026746 14.40026746 +H 14.37701163 13.83509994 13.83509994 +H 9.91039801 10.60466825 10.60466825 +H 11.62274046 9.95552187 9.95552187 +H 9.72740933 12.7889404 12.7889404 +""", +) + + +entry( + index = 90, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 91, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.113451,0.0293217,-4.44478e-05,3.6149e-08,-1.17697e-11,33741.9,-1.91902], Tmin=(298.15,'K'), Tmax=(734.813,'K')), NASAPolynomial(coeffs=[3.42686,0.0112851,-7.62942e-06,2.74546e-09,-4.05192e-13,33254.9,-16.8834], Tmin=(734.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(281.287,'kJ/mol'), Cp0=(0.000426981,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.05799147383006 [kcal/mol] +Sf298: 11.50050973220876 [cal/(mol-K)] +40 +Ni 0.02747949 0.03609615 8.06700957 +Ni 2.48553989 -0.07880537 8.06088544 +Ni 4.94044597 0.01364977 8.06093725 +Ni 1.19413207 2.20394364 8.09881051 +Ni 3.812832 2.19005438 8.12480156 +Ni 6.27026852 2.1166829 8.03360062 +Ni 2.48935676 4.28100383 8.04786123 +Ni 4.9447527 4.36877015 8.07323023 +Ni 7.56848485 4.37413106 8.0844381 +Ni 1.25480773 0.71760029 10.01104838 +Ni 3.70333027 0.69883613 10.01995988 +Ni 6.22500902 0.7382137 10.01782447 +Ni 2.50262932 2.92466304 10.02598786 +Ni 5.06824049 2.90561787 10.03910838 +Ni 7.48804876 2.90213836 10.04261829 +Ni 3.73565341 5.08973683 10.01134272 +Ni 6.24387276 5.08488031 10.06178715 +Ni 8.81149808 5.06736148 10.04085663 +Ni -0.08508884 1.42667205 12.03235222 +Ni 2.52997988 1.43304544 12.09079477 +Ni 4.97190221 1.4891901 12.0595329 +Ni 1.21088675 3.63747815 12.08603597 +Ni 3.78813282 3.63646623 12.02302053 +Ni 6.29663006 3.59551067 12.08208911 +Ni 2.53316202 5.79020163 12.01204155 +Ni 4.9956287 5.83517135 12.07455584 +Ni 7.50800506 5.73705307 12.03944959 +Ni -0.04904978 0.00410611 14.02899539 +Ni 2.57616169 0.02143674 13.98428146 +Ni 5.00761935 -0.05849205 13.97598657 +Ni 1.22046857 2.0761708 13.9503147 +Ni 3.66627047 2.23914828 13.98208925 +Ni 6.23966222 2.08781259 14.16635875 +Ni 2.53383577 4.38513082 13.98869143 +Ni 4.97617752 4.38698087 14.23243906 +Ni 7.57620675 4.36194248 14.23912619 +N 6.23027704 3.656224 16.61603082 +N 6.26287762 3.55111766 15.25125102 +H 6.62115874 2.84772991 17.09052179 +H 6.55587095 4.55181043 16.9698577 +""", +) + + +entry( + index = 92, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54808,0.044338,-4.35103e-05,2.616e-08,-6.84325e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.44,'K')), NASAPolynomial(coeffs=[1.08338,0.0276483,-1.47464e-05,4.12746e-09,-5.14598e-13,655.657,17.8201], Tmin=(870.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866513 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 93, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 94, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.20615,0.0384041,-6.12647e-05,4.8852e-08,-1.51836e-11,18020.5,2.65616], Tmin=(298.15,'K'), Tmax=(780.722,'K')), NASAPolynomial(coeffs=[4.27297,0.0103321,-7.33025e-06,2.79695e-09,-4.36098e-13,17164.9,-22.4212], Tmin=(780.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(149.805,'kJ/mol'), Cp0=(3.39908e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 37.58801047388277 [kcal/mol] +Sf298: 9.756724447862485 [cal/(mol-K)] +40 +Ni 0.0766935 -0.11766908 8.11702549 +Ni 2.50694717 -0.0008354 8.08615341 +Ni 4.95642955 -0.13015259 8.08741751 +Ni 1.19811728 2.04727929 8.09194101 +Ni 3.84523853 2.04912852 8.10312644 +Ni 6.2878755 2.17085882 8.10393999 +Ni 2.52959227 4.35727528 8.10622651 +Ni 4.94782982 4.22330806 8.07746293 +Ni 7.62072353 4.2092774 8.14112172 +Ni 1.29739081 0.62861218 10.10877242 +Ni 3.78062224 0.60332234 10.05623824 +Ni 6.24512927 0.64848372 10.02162478 +Ni 2.50821824 2.81075332 9.96909566 +Ni 5.05627013 2.85177838 10.07092157 +Ni 7.57578587 2.77043854 10.09829073 +Ni 3.81022308 4.98154798 10.13568311 +Ni 6.26558569 4.99782575 9.96976019 +Ni 8.84016943 4.99348525 10.09442878 +Ni 0.03754134 1.34253002 12.06380817 +Ni 2.53745398 1.434945 12.14343487 +Ni 5.01085044 1.35500379 12.0696872 +Ni 1.27795341 3.53526619 12.12399677 +Ni 3.7926962 3.53845102 12.14797672 +Ni 6.30236891 3.58137737 12.0542364 +Ni 2.52624841 5.77980042 12.06670992 +Ni 5.09164636 5.6727644 12.11587129 +Ni 7.52786232 5.6795746 12.07544354 +Ni 0.06166514 -0.12246039 14.00669826 +Ni 2.54368586 0.07624002 14.12774615 +Ni 4.99364483 -0.12888493 14.01810072 +Ni 1.18683864 2.06449287 14.04960946 +Ni 3.86113989 2.07404467 14.06335272 +Ni 6.29425106 2.06865456 13.98219946 +Ni 2.53011984 4.3416375 14.04648003 +Ni 5.01535112 4.18854134 14.21774305 +Ni 7.56793367 4.21343645 14.18866381 +O 6.33926543 5.88523033 16.16315634 +N 6.30168588 4.44403784 15.61782782 +H 6.36844164 3.88117135 16.46493799 +H 5.43139033 6.03221179 16.49030192 +""", +) + + +entry( + index = 95, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3607,0.0228082,-3.46527e-05,2.50494e-08,-6.92205e-12,27682,3.78228], Tmin=(298.15,'K'), Tmax=(887.661,'K')), NASAPolynomial(coeffs=[2.79318,0.00408827,-3.01633e-06,1.28717e-09,-2.29099e-13,26944.7,-15.7624], Tmin=(887.661,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(229.579,'kJ/mol'), Cp0=(7.94879e-24,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 55.70089643203879 [kcal/mol] +Sf298: 2.9724475214923243 [cal/(mol-K)] +38 +Ni 0.05898891 0.0435516 7.99874461 +Ni 2.51811225 -0.06983186 8.11002765 +Ni 4.98445497 0.0262882 8.08268509 +Ni 1.19734618 2.22710825 8.11239517 +Ni 3.81665967 2.18090888 8.00487623 +Ni 6.28205713 2.12916598 8.08963007 +Ni 2.5367575 4.28878049 8.08124724 +Ni 4.96426161 4.37612159 8.08031628 +Ni 7.58609019 4.38366563 7.99793086 +Ni 1.23573557 0.71866921 10.01019616 +Ni 3.76696665 0.75027212 10.02245789 +Ni 6.30084042 0.69668852 10.00820922 +Ni 2.56570687 2.85836755 10.00537855 +Ni 4.97356616 2.86810564 10.02964517 +Ni 7.49443361 2.94666993 10.04705646 +Ni 3.75537166 5.1288866 10.03781221 +Ni 6.28777192 5.00477319 10.02585915 +Ni 8.75879011 5.02610122 10.01037403 +Ni -0.04015931 1.50662684 12.04012485 +Ni 2.45578661 1.4249249 12.09261679 +Ni 5.04930382 1.43640862 12.08024474 +Ni 1.30878293 3.58114558 12.04055793 +Ni 3.77427683 3.69133831 12.02984742 +Ni 6.20789714 3.60039967 12.06104722 +Ni 2.43497659 5.80200571 11.99823752 +Ni 5.06850271 5.77336182 12.07458551 +Ni 7.50964228 5.75968394 12.01246919 +Ni -0.04607346 0.01139322 13.94817865 +Ni 2.59817028 0.03165505 13.97740194 +Ni 5.03290868 -0.02847133 13.99124415 +Ni 1.23872817 2.09946405 13.98036245 +Ni 3.6910156 2.23797513 13.95037652 +Ni 6.24698928 2.09788488 14.25905445 +Ni 2.55666991 4.38232856 13.99737447 +Ni 4.96793002 4.3971482 14.24368379 +Ni 7.61983087 4.37962661 14.16335135 +N 6.32540311 3.65101455 15.19866142 +H 6.31508656 3.65288098 16.21950789 +""", +) + + +entry( + index = 96, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.475932,0.0328475,-3.65965e-05,2.20929e-08,-5.58591e-12,6348.63,1.07581], Tmin=(298.15,'K'), Tmax=(869.554,'K')), NASAPolynomial(coeffs=[2.28066,0.0201671,-1.47225e-05,5.32268e-09,-7.64418e-13,5869.23,-11.8379], Tmin=(869.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.0112,'kJ/mol'), Cp0=(0.594223,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.672358449863351 [kcal/mol] +Sf298: 13.337862846859743 [cal/(mol-K)] +41 +Ni -0.11569957 -0.00778826 8.06246123 +Ni 2.55102142 -0.02559273 8.05350844 +Ni 4.99045886 0.10128596 8.07427371 +Ni 1.20264228 2.27877282 8.06214759 +Ni 3.6292742 2.15337532 8.07623031 +Ni 6.28075853 2.16242092 8.14221841 +Ni 2.5233619 4.34493876 8.08344647 +Ni 4.9649772 4.47049298 8.08268845 +Ni 7.41740382 4.31541876 8.07656392 +Ni 1.20462523 0.75475165 9.92282154 +Ni 3.74713711 0.7427449 10.04639004 +Ni 6.27304395 0.71689287 10.07250483 +Ni 2.48719654 2.92901938 10.08776961 +Ni 4.90910596 2.95386463 9.96922298 +Ni 7.52318344 2.89344282 10.07000945 +Ni 3.73530655 5.08294266 10.09391235 +Ni 6.24686136 5.07499285 10.053026 +Ni 8.70310942 5.10985507 10.00421643 +Ni -0.0795241 1.49509078 12.19234755 +Ni 2.46744154 1.42075135 12.02180457 +Ni 5.01366801 1.51455099 12.02037656 +Ni 1.25974335 3.68170502 12.05661857 +Ni 3.68453237 3.66647589 12.11780433 +Ni 6.20434421 3.58460483 12.01927802 +Ni 2.44633684 5.75167075 12.05858673 +Ni 5.02226979 5.83862646 12.02814594 +Ni 7.43507719 5.85125754 12.11565794 +Ni -0.04236644 -0.06790525 13.98022012 +Ni 2.41399611 0.05117166 14.05853775 +Ni 5.03595855 0.01004025 13.94804682 +Ni 1.28523006 2.23179246 13.98233567 +Ni 3.74692023 2.07424017 14.0569216 +Ni 6.28003134 2.16044228 14.21097495 +Ni 2.46187361 4.36763511 14.28302881 +Ni 5.09139224 4.39975948 14.06072689 +Ni 7.52076858 4.31394952 13.94068072 +O 2.86914352 4.10902037 16.18149161 +C 3.95307191 3.47009977 16.41048573 +C 4.85661977 2.98748673 15.42071755 +H 4.18132875 3.29262119 17.47021795 +H 5.72961752 2.48588719 15.94679908 +""", +) + + +entry( + index = 97, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67568,0.0815996,-8.80271e-05,5.47027e-08,-1.42996e-11,-60363.4,46.0177], Tmin=(298.15,'K'), Tmax=(881.308,'K')), NASAPolynomial(coeffs=[3.29059,0.0454415,-2.64829e-05,8.14561e-09,-1.09226e-12,-61767.5,8.59196], Tmin=(881.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.873,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.8655787933709 [kcal/mol] +Sf298: 79.96992220005228 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 98, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45748,0.040546,-5.52704e-05,3.99395e-08,-1.16626e-11,40583.3,3.17063], Tmin=(298.15,'K'), Tmax=(804.186,'K')), NASAPolynomial(coeffs=[3.1389,0.0176833,-1.26251e-05,4.58606e-09,-6.71943e-13,39844,-18.0025], Tmin=(804.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(337.217,'kJ/mol'), Cp0=(1.54499e-08,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 82.53856217656158 [kcal/mol] +Sf298: 9.58852072893783 [cal/(mol-K)] +41 +Ni -0.04109211 -0.20553619 8.15686358 +Ni 2.5759485 -0.21211552 8.14048423 +Ni 5.02558556 -0.11295603 8.08652243 +Ni 1.24492307 2.1241125 8.13552674 +Ni 3.68862652 1.9569078 8.15346647 +Ni 6.33866882 1.96425309 8.15513184 +Ni 2.60883275 4.15031771 8.13937466 +Ni 5.03061684 4.24946857 8.11380828 +Ni 7.45467763 4.15722225 8.15120177 +Ni 1.28172657 0.60350589 9.99669114 +Ni 3.80914171 0.52866923 10.09217201 +Ni 6.25587445 0.53792553 10.10105951 +Ni 2.50445458 2.74457225 10.1170065 +Ni 5.01165547 2.73238973 10.04604581 +Ni 7.50069024 2.74069412 10.12295641 +Ni 3.78206442 4.89123955 10.1441764 +Ni 6.2403605 4.90106189 10.13260069 +Ni 8.80675251 4.91069349 10.01225548 +Ni -0.03006432 1.25264444 12.07411176 +Ni 2.57357929 1.24894199 12.0819844 +Ni 5.02405288 1.33323883 12.14142586 +Ni 1.22732368 3.51691694 12.08755109 +Ni 3.75397136 3.40743417 12.13763452 +Ni 6.24497329 3.43226204 12.12037427 +Ni 2.56054486 5.59277261 12.14415317 +Ni 5.0216674 5.72650298 12.11615693 +Ni 7.48017259 5.58687679 12.12590019 +Ni -0.0450709 -0.08582332 14.06912901 +Ni 2.53324122 -0.09128933 14.06687168 +Ni 5.0258939 -0.22006569 14.03699955 +Ni 1.2912591 1.9906343 14.01147137 +Ni 3.75895609 2.01037435 14.24446912 +Ni 6.33378221 2.0144279 14.21827761 +Ni 2.43560075 4.16835197 14.0650285 +Ni 5.00448021 4.3836657 14.17238562 +Ni 7.53943687 4.19337802 14.07050193 +C 5.00660717 4.37877605 17.356628 +C 5.03996752 3.87916954 16.12125759 +C 5.06141633 2.82225424 15.26889505 +H 4.96553517 5.4435244 17.54682492 +H 5.02109914 3.71322981 18.21584546 +""", +) + + +entry( + index = 99, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69537,0.037984,-2.91057e-05,1.19802e-08,-2.10095e-12,27208,5.68669], Tmin=(298.15,'K'), Tmax=(1114.23,'K')), NASAPolynomial(coeffs=[0.352611,0.030632,-1.92085e-05,6.05859e-09,-7.72353e-13,26751.6,-4.41521], Tmin=(1114.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(225.607,'kJ/mol'), Cp0=(0.000229814,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 55.95031540477959 [kcal/mol] +Sf298: 12.23403094797737 [cal/(mol-K)] +44 +Ni -0.06856922 0.08017528 8.07536548 +Ni 2.57534725 0.02307413 8.157139 +Ni 5.0118046 0.19632131 8.12780555 +Ni 1.22890746 2.35123341 8.14621846 +Ni 3.65607296 2.22828289 8.1341731 +Ni 6.33890098 2.23544391 8.12104745 +Ni 2.54365155 4.42649534 8.11314034 +Ni 5.00077251 4.51841782 8.16460579 +Ni 7.44950542 4.39142645 8.14641171 +Ni 1.25079727 0.81948202 10.00437754 +Ni 3.74323416 0.82563823 10.09254661 +Ni 6.25588434 0.81677403 10.1337166 +Ni 2.48945095 3.04181507 10.0788931 +Ni 4.98964116 2.96152836 10.01285442 +Ni 7.47417756 2.97222022 10.14989064 +Ni 3.7272662 5.19984638 10.07997154 +Ni 6.23670464 5.12749695 10.16390367 +Ni 8.75315679 5.17820295 10.03484706 +Ni -0.0429445 1.54203594 12.17296016 +Ni 2.41966987 1.53548037 12.13148465 +Ni 5.03486937 1.55411083 12.11998748 +Ni 1.21941848 3.73511556 12.08838955 +Ni 3.79410354 3.77307707 12.07747653 +Ni 6.19868499 3.66944662 12.15777555 +Ni 2.41355167 5.83299793 12.08971189 +Ni 4.99916163 5.89530773 12.1218511 +Ni 7.51092099 5.91629321 12.08674892 +Ni -0.07677707 0.02631399 14.06602986 +Ni 2.50477747 0.10504138 14.01150847 +Ni 5.00603593 0.12317832 14.04356697 +Ni 1.24126397 2.3227703 14.03398438 +Ni 3.70374016 2.26805567 14.00517758 +Ni 6.29665969 2.16905491 14.33383461 +Ni 2.5623081 4.39734898 14.06836812 +Ni 4.99111923 4.50128432 14.29409543 +Ni 7.53143465 4.4648815 14.13258953 +C 4.80598585 2.26955285 17.05944228 +C 6.09512381 2.671562 16.38615404 +C 6.25441547 3.75773152 15.48735628 +H 3.92721313 2.54245763 16.46763283 +H 4.77480969 1.19717036 17.25961177 +H 4.72864718 2.79046829 18.0247293 +H 6.98116291 2.40720311 16.96938863 +H 7.24930571 4.33398909 15.76982383 +""", +) + + +entry( + index = 100, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.69001,0.0168954,-1.49765e-05,6.91254e-09,-1.31946e-12,-21393.1,0.461875], Tmin=(298.15,'K'), Tmax=(1102.35,'K')), NASAPolynomial(coeffs=[3.11749,0.0117157,-7.92847e-06,2.65019e-09,-3.52823e-13,-21707.8,-6.56404], Tmin=(1102.35,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.314,'kJ/mol'), Cp0=(8.31461,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.25757334414059 [kcal/mol] +Sf298: 28.850681883950195 [cal/(mol-K)] +40 +Ni -0.02600022 0.11198072 8.05955927 +Ni 2.41109085 -0.00497977 8.0418391 +Ni 5.06259693 0.0038418 8.06606834 +Ni 1.30336192 2.17462616 8.11612833 +Ni 3.74821747 2.30615264 8.06353193 +Ni 6.18183764 2.16875702 8.03561543 +Ni 2.42942246 4.35930794 8.0334674 +Ni 5.08736295 4.34133871 8.07369185 +Ni 7.51379615 4.47862847 8.0665055 +Ni 1.26154546 0.72624966 10.04547996 +Ni 3.71383794 0.76560613 9.90731015 +Ni 6.27531352 0.79074751 10.02405992 +Ni 2.52118599 2.96199855 10.04446917 +Ni 5.02754474 2.91622804 10.08081816 +Ni 7.47663848 2.94940473 9.9563234 +Ni 3.72627926 5.11393354 9.98966613 +Ni 6.282586 5.12765097 10.08005934 +Ni 8.80048096 5.09277398 10.0261064 +Ni -0.0109748 1.53364061 12.01803088 +Ni 2.51924205 1.48720055 12.07480073 +Ni 4.992078 1.45455134 12.08319331 +Ni 1.19980638 3.64626864 12.01651409 +Ni 3.76448687 3.67670465 12.04302848 +Ni 6.3065653 3.63667582 12.0439966 +Ni 2.51954411 5.8221968 12.08265072 +Ni 4.99660087 5.82092256 12.05792834 +Ni 7.53208003 5.87992249 12.0910095 +Ni 0.00872874 0.09597828 13.97587487 +Ni 2.45098421 0.00622459 14.02864379 +Ni 5.07878777 -0.00115744 14.04040511 +Ni 1.33286732 2.16963347 14.07750411 +Ni 3.76044206 2.26671598 14.03132282 +Ni 6.17564916 2.15358324 14.08680665 +Ni 2.46487734 4.34031627 13.97746499 +Ni 5.03234369 4.3727191 13.96531155 +Ni 7.53639002 4.48360321 14.0654506 +O 7.44914589 2.93506558 15.44932332 +O 6.45246632 2.40201523 17.4137931 +C 7.34721607 2.93750585 16.809709 +H 8.18115275 3.48482149 17.27597711 + + The two lowest frequencies, 0.0 and 24.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 101, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.713655,0.0206977,-1.26678e-05,3.96971e-09,-4.89964e-13,30549.6,4.93493], Tmin=(298.15,'K'), Tmax=(1121.26,'K')), NASAPolynomial(coeffs=[1.36682,0.0187816,-1.06583e-05,3.10415e-09,-3.70393e-13,30377.1,1.59296], Tmin=(1121.26,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(254.125,'kJ/mol'), Cp0=(8.31651,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.750290463737514 [kcal/mol] +Sf298: 29.093075419911283 [cal/(mol-K)] +42 +Ni -0.01642728 -0.02766201 8.02731508 +Ni 2.61041726 -0.01427507 8.10608697 +Ni 5.08233094 0.09356241 8.03553709 +Ni 1.30319542 2.25862243 8.04804131 +Ni 3.78121281 2.14660209 8.05607199 +Ni 6.39418853 2.15366743 8.01756968 +Ni 2.6186275 4.31442784 8.03179121 +Ni 5.08814253 4.42197421 8.03608609 +Ni 7.51002154 4.31086655 8.02181504 +Ni 1.24328119 0.74715073 9.95509002 +Ni 3.85229008 0.71673272 10.02527133 +Ni 6.33612586 0.75517786 10.02789329 +Ni 2.58309587 2.88951371 10.01096567 +Ni 5.03823243 2.94499491 10.00085546 +Ni 7.58955403 2.90132281 10.05747566 +Ni 3.82844279 5.08228329 9.98317764 +Ni 6.36279831 5.06226278 10.03330706 +Ni 8.8225939 5.09049236 9.91298219 +Ni 0.00488233 1.46578898 12.10488793 +Ni 2.56243253 1.40104434 11.96273534 +Ni 5.12174455 1.51891892 12.03231351 +Ni 1.33661543 3.68747047 11.99216695 +Ni 3.75683652 3.67542211 12.0706842 +Ni 6.32822547 3.55255343 12.06292599 +Ni 2.55542985 5.78409251 12.00082472 +Ni 5.12520923 5.82526242 12.00901356 +Ni 7.54779539 5.81977765 12.12487668 +Ni 0.04892443 -0.08064995 13.96881099 +Ni 2.50181793 0.0675872 14.03976652 +Ni 5.12038251 0.05993855 13.95453048 +Ni 1.40318742 2.24628279 13.9225709 +Ni 3.81969596 2.13648974 13.92580837 +Ni 6.34127001 2.20475704 14.36978307 +Ni 2.53017002 4.38689885 14.06597988 +Ni 5.11733204 4.38781474 13.93623302 +Ni 7.60069187 4.31137323 13.96309547 +N 6.53552453 2.05927156 16.16142758 +C 5.56273687 2.13034409 17.2426804 +H 5.74879092 3.00956662 17.87441076 +H 4.55234767 2.20105829 16.84313054 +H 5.62587644 1.23900962 17.88094253 +H 7.47555253 1.93599673 16.52927619 + + The two lowest frequencies, 0.0 and 76.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 102, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.656419,0.0218709,-3.14345e-05,2.40294e-08,-7.45643e-12,9787.68,-4.01616], Tmin=(298.15,'K'), Tmax=(754.302,'K')), NASAPolynomial(coeffs=[2.93504,0.00978767,-7.406e-06,2.79273e-09,-4.1796e-13,9443.92,-14.3667], Tmin=(754.302,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.3059,'kJ/mol'), Cp0=(0.000217469,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.304806462728944 [kcal/mol] +Sf298: 10.020626352979946 [cal/(mol-K)] +39 +Ni -0.09908796 -0.03894002 8.05451104 +Ni 2.55999798 -0.04988643 8.09174008 +Ni 4.97644687 0.02539395 8.03248881 +Ni 1.25262624 2.23785198 8.0486946 +Ni 3.70786648 2.12652169 8.12539466 +Ni 6.3299692 2.13822676 8.06308554 +Ni 2.58146905 4.28259591 8.07857101 +Ni 5.01586098 4.42394421 8.03469037 +Ni 7.44800495 4.29281581 8.05697589 +Ni 1.22313995 0.71947162 9.94508937 +Ni 3.74883361 0.68943348 10.05839888 +Ni 6.1920321 0.70687135 9.99872172 +Ni 2.44983246 2.8736977 10.03751041 +Ni 5.04536897 2.92253832 9.97920288 +Ni 7.52756985 2.8737411 10.07235722 +Ni 3.78700719 5.06830515 10.03279257 +Ni 6.27400283 5.02650005 10.0781738 +Ni 8.80604672 5.076195 9.97235033 +Ni -0.08350904 1.38884508 12.01793375 +Ni 2.50819672 1.40914683 12.07056945 +Ni 4.9844938 1.51244181 12.07479682 +Ni 1.21016931 3.65330596 12.09939631 +Ni 3.74446337 3.57827053 11.98928728 +Ni 6.29392212 3.5767276 12.09421049 +Ni 2.54033226 5.76792655 11.99471374 +Ni 5.00481284 5.82038916 12.06556118 +Ni 7.52043065 5.7183162 12.06601114 +Ni -0.06325872 0.01238246 13.9967589 +Ni 2.57073816 0.01294489 13.96769877 +Ni 5.03554496 -0.03060167 13.96356822 +Ni 1.1907401 2.06573452 13.94498298 +Ni 3.64866193 2.22450213 13.97888141 +Ni 6.25992082 2.1689027 14.19993964 +Ni 2.53935541 4.39890548 13.98362864 +Ni 4.95884455 4.2774102 14.12995637 +Ni 7.56743347 4.39356235 14.19746844 +O 6.89250062 4.08062254 16.02576183 +C 5.86639491 3.41615065 15.62726875 +H 5.21159036 3.02009103 16.42376609 +""", +) + + +entry( + index = 103, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 104, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.49236,0.0196448,-1.93405e-05,1.64663e-08,-7.4285e-12,2758.38,-6.37507], Tmin=(298.15,'K'), Tmax=(588.572,'K')), NASAPolynomial(coeffs=[1.62899,0.0175262,-1.09087e-05,3.48057e-09,-4.53643e-13,2762.91,-6.78674], Tmin=(588.572,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(24.1167,'kJ/mol'), Cp0=(0.07313,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.817148417373939 [kcal/mol] +Sf298: 14.413253220376285 [cal/(mol-K)] +41 +Ni 0.06244618 0.04919823 8.0664852 +Ni 2.51596346 -0.0719357 8.10206644 +Ni 4.96332424 0.05345492 8.07411455 +Ni 1.19671263 2.2148138 8.09627146 +Ni 3.84886764 2.22406627 8.10149429 +Ni 6.28923666 2.16030411 8.03452913 +Ni 2.51517757 4.27158438 8.06251532 +Ni 4.98921916 4.37437707 8.00443276 +Ni 7.58921678 4.3732443 7.99630961 +Ni 1.26369133 0.71884674 10.04146734 +Ni 3.73775351 0.73407016 10.03930094 +Ni 6.28108514 0.71026547 9.97318583 +Ni 2.51017458 2.86746142 10.02959149 +Ni 5.05519411 2.93147699 10.08695991 +Ni 7.5096784 2.93203203 10.08038006 +Ni 3.7534364 5.08759277 9.96462257 +Ni 6.29255115 5.00304724 10.0118095 +Ni 8.81520374 5.08958505 9.97467012 +Ni -0.05994218 1.44331516 12.04739839 +Ni 2.50109361 1.4446694 12.064709 +Ni 5.0586976 1.45487325 12.0355702 +Ni 1.29095714 3.67547093 12.074233 +Ni 3.71418867 3.64298833 12.07200188 +Ni 6.30448106 3.61076649 12.15603316 +Ni 2.53011675 5.80762752 12.0363973 +Ni 5.05871523 5.73273056 12.02080212 +Ni 7.48552734 5.75543127 12.02464588 +Ni 0.0668176 -0.01031564 14.00458844 +Ni 2.5009801 0.00528611 13.97370861 +Ni 4.95926021 -0.00983186 13.99345847 +Ni 1.2337718 2.16131817 13.94443423 +Ni 3.77954658 2.14916865 13.9506952 +Ni 6.26997727 2.08656813 14.13538639 +Ni 2.50623803 4.4310358 14.06696004 +Ni 4.93268219 4.35409732 14.14666695 +Ni 7.61249688 4.37136159 14.17359046 +O 6.26834605 3.61759268 15.43026086 +C 6.25667943 3.63144339 16.87442713 +H 7.14973983 3.1186926 17.2389392 +H 6.25451214 4.66916479 17.21584513 +H 5.35829816 3.11792373 17.22469847 +""", +) + + +entry( + index = 105, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.594482,0.027057,-2.37194e-05,1.16793e-08,-2.49979e-12,2009.85,4.53389], Tmin=(298.15,'K'), Tmax=(945.982,'K')), NASAPolynomial(coeffs=[2.10323,0.0206775,-1.36038e-05,4.55059e-09,-6.1587e-13,1724.39,-2.66119], Tmin=(945.982,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.8704,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.361062614613707 [kcal/mol] +Sf298: 29.86496553489536 [cal/(mol-K)] +42 +Ni -0.08471964 -0.03348233 8.08969447 +Ni 2.58114492 -0.0275879 8.04610683 +Ni 5.01344739 0.09326143 8.08353369 +Ni 1.25053738 2.25556643 8.07867856 +Ni 3.68753721 2.13023394 8.08150784 +Ni 6.34145521 2.13654909 8.00954454 +Ni 2.55871582 4.32552647 8.02968446 +Ni 5.01626897 4.41876933 8.1172521 +Ni 7.45245572 4.31629773 8.05874683 +Ni 1.25716646 0.71270895 9.93769585 +Ni 3.756627 0.72365858 10.10775709 +Ni 6.25540319 0.7829808 10.0731063 +Ni 2.52225715 2.94322074 10.02746124 +Ni 5.03352759 2.85430344 9.96886287 +Ni 7.48538096 2.92226274 10.02466114 +Ni 3.73900013 5.07517891 10.03675519 +Ni 6.27808737 5.12442209 10.03890872 +Ni 8.79359924 5.0244221 9.98693034 +Ni 0.03284499 1.42803391 12.05388572 +Ni 2.50977767 1.50818104 12.04170901 +Ni 5.002123 1.48919965 12.10288003 +Ni 1.19713717 3.57052054 12.1093881 +Ni 3.80952083 3.5907645 12.02503743 +Ni 6.2375797 3.65504741 12.04004629 +Ni 2.5375836 5.82949666 12.02268788 +Ni 4.99943177 5.8032345 12.06281481 +Ni 7.58325947 5.74050375 12.02868681 +Ni -0.02982497 -0.00904274 14.00558394 +Ni 2.58751778 0.01588636 13.95543514 +Ni 5.01331804 -0.06201437 13.96360499 +Ni 1.30113622 2.0727481 14.03201621 +Ni 3.72704442 2.23364223 14.19329166 +Ni 6.39844789 2.1718663 14.07831253 +Ni 2.52216987 4.37882083 13.9496359 +Ni 4.96253585 4.31382375 14.17344647 +Ni 7.46505634 4.38721229 13.99954095 +O 5.81461185 2.43538348 15.95930138 +C 3.9205673 3.52957464 16.90331934 +C 4.72291229 3.05484577 15.69796503 +H 3.01900857 4.06574183 16.61369645 +H 3.64703633 2.65570403 17.50501596 +H 4.55698311 4.1817466 17.51118623 + + The two lowest frequencies, 42.0 and 99.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 106, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 107, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.91395,0.023997,-3.65526e-05,2.89022e-08,-9.20681e-12,10004.9,-5.27884], Tmin=(298.15,'K'), Tmax=(738.94,'K')), NASAPolynomial(coeffs=[3.52087,0.00988565,-7.90812e-06,3.05995e-09,-4.63989e-13,9619.66,-17.0671], Tmin=(738.94,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.3669,'kJ/mol'), Cp0=(0.00205146,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.004396796887132 [kcal/mol] +Sf298: 11.313003598811216 [cal/(mol-K)] +39 +Ni 0.06903035 0.02998957 8.04327366 +Ni 2.51927739 -0.07193806 8.0778922 +Ni 4.97144745 0.02829085 8.07361163 +Ni 1.20270159 2.2087571 8.07794604 +Ni 3.82588527 2.198376 8.03681636 +Ni 6.28273921 2.10718027 8.06591123 +Ni 2.52226106 4.28215216 8.07539436 +Ni 4.97299478 4.37771372 8.0647586 +Ni 7.59785687 4.38001496 8.04320296 +Ni 1.27717383 0.73217089 10.02830543 +Ni 3.74720433 0.7477062 10.00710002 +Ni 6.29701738 0.69150222 10.0178201 +Ni 2.52831737 2.85985046 10.00496185 +Ni 5.01965506 2.89539181 10.01707419 +Ni 7.49469206 2.92074895 10.02108722 +Ni 3.75450974 5.10097483 10.02607372 +Ni 6.28413921 5.02047931 10.01967438 +Ni 8.79983923 5.07411798 10.03086708 +Ni -0.00253882 1.49442955 12.04380425 +Ni 2.47943014 1.42644866 12.174519 +Ni 5.076487 1.42745185 12.03674693 +Ni 1.26708289 3.5881755 12.00739377 +Ni 3.77211891 3.67530184 12.03792273 +Ni 6.21966721 3.58761571 12.06663905 +Ni 2.44601098 5.7519157 12.06397435 +Ni 5.06780024 5.77006224 12.04420426 +Ni 7.51021357 5.81887814 12.01117208 +Ni 0.00163237 0.00426265 13.94053791 +Ni 2.51525658 -0.06510009 14.01722742 +Ni 4.97961655 0.04576096 14.00031083 +Ni 1.20193973 2.20293039 14.01159294 +Ni 3.8173563 2.19852926 13.97689517 +Ni 6.28489167 2.10517441 14.18023212 +Ni 2.51599582 4.28705769 14.00265949 +Ni 4.93857031 4.39836089 14.17346062 +Ni 7.61494496 4.39448257 14.11748909 +O 6.22732757 3.66481361 17.78049121 +C 6.25388876 3.66352158 16.60877661 +C 6.29917386 3.66005125 15.28397755 +""", +) + + +entry( + index = 108, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 109, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.522421,0.0399704,-2.98133e-05,1.16555e-08,-1.86524e-12,-1872.72,9.88178], Tmin=(298.15,'K'), Tmax=(1034.76,'K')), NASAPolynomial(coeffs=[1.7469,0.032218,-2.00537e-05,6.32013e-09,-8.06339e-13,-2396.96,-1.40777], Tmin=(1034.76,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.1263,'kJ/mol'), Cp0=(8.31603,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.9827207258297921 [kcal/mol] +Sf298: 34.95904142147653 [cal/(mol-K)] +45 +Ni -0.04402918 0.05744407 8.07485105 +Ni 2.56723602 0.09289801 8.13215993 +Ni 5.0346619 -0.01525589 7.97855462 +Ni 1.2536723 2.15741472 7.95750113 +Ni 3.739088 2.26584918 8.07683192 +Ni 6.33239827 2.23629448 8.12323688 +Ni 2.54336631 4.4010432 8.0818582 +Ni 5.01888674 4.38320126 7.94973567 +Ni 7.48940797 4.40891555 8.10059958 +Ni 1.2380733 0.80289736 10.00729438 +Ni 3.86988031 0.81090689 9.98509733 +Ni 6.26434551 0.74910688 10.03021432 +Ni 2.46067048 2.90006272 10.01153063 +Ni 5.03574334 3.01908372 9.99113826 +Ni 7.59052052 2.9444168 10.03612903 +Ni 3.80216193 5.09556826 10.01523817 +Ni 6.22808577 5.10902265 9.98701778 +Ni 8.79871964 5.17262354 10.00460502 +Ni -0.03944622 1.47821297 12.06513695 +Ni 2.58549476 1.44599592 12.07650816 +Ni 5.07290048 1.60564653 12.02499785 +Ni 1.24987611 3.75565595 12.0258055 +Ni 3.70898015 3.64381985 11.99106514 +Ni 6.34796641 3.64284592 12.06881366 +Ni 2.56892654 5.83166801 12.06650886 +Ni 5.00010901 5.91181288 12.07554505 +Ni 7.47766318 5.8304167 12.01927638 +Ni 0.01068822 0.01009595 14.15072257 +Ni 2.51048392 -0.01030855 13.98988177 +Ni 4.97288037 0.11174335 13.90423462 +Ni 1.29754535 2.27453923 13.92612976 +Ni 3.85084399 2.23539997 14.00569982 +Ni 6.34511382 2.2204033 14.30110957 +Ni 2.56091504 4.33218958 13.98913195 +Ni 5.00372768 4.38754328 13.93702403 +Ni 7.59084321 4.41088212 13.99035921 +O 7.33879195 0.46594021 16.11435232 +C 6.64337177 2.51075676 17.16601748 +C 5.84474502 1.82322723 18.28108758 +C 6.84437368 1.60544697 15.95293668 +H 6.16704134 3.43870863 16.85215292 +H 7.65637196 2.76000267 17.5136277 +H 6.35918159 0.93236944 18.64170489 +H 5.71368641 2.51557073 19.11477842 +H 4.85422192 1.53029413 17.9231385 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 110, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 111, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 112, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24512,0.0469096,-6.61195e-05,4.77761e-08,-1.36374e-11,-78324.4,33.8268], Tmin=(298.15,'K'), Tmax=(841.006,'K')), NASAPolynomial(coeffs=[4.27554,0.0158952,-1.08016e-05,3.92445e-09,-6.01627e-13,-79421.1,3.49768], Tmin=(841.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.82174065276698 [kcal/mol] +Sf298: 64.53240955387129 [cal/(mol-K)] +O 13.15063459 10.00104443 10.00104443 +O 10.97994564 10.04257449 10.04257449 +O 11.95189456 11.69035551 11.69035551 +C 12.0207723 10.68284884 10.68284884 +H 13.8766912 10.4784958 10.4784958 +H 10.18557955 10.54832648 10.54832648 +""", +) + + +entry( + index = 113, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.343154,0.0227695,-1.13596e-05,1.85699e-09,2.54037e-13,-14584.6,6.83806], Tmin=(298.15,'K'), Tmax=(949.07,'K')), NASAPolynomial(coeffs=[0.351724,0.0233708,-1.33172e-05,3.9397e-09,-4.80978e-13,-14614.9,6.64594], Tmin=(949.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-121.395,'kJ/mol'), Cp0=(8.42807,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.96189225107997 [kcal/mol] +Sf298: 29.98863556358681 [cal/(mol-K)] +43 +Ni -0.0 -0.0 8.0 +Ni 2.51022907 0.0 8.0 +Ni 5.02045815 0.0 8.0 +Ni 1.25511454 2.17392215 8.0 +Ni 3.76534361 2.17392215 8.0 +Ni 6.27557268 2.17392215 8.0 +Ni 2.51022907 4.34784429 8.0 +Ni 5.02045815 4.34784429 8.0 +Ni 7.53068722 4.34784429 8.0 +Ni 1.25511454 0.72464072 10.04959346 +Ni 3.76534361 0.72464072 10.04959346 +Ni 6.27557268 0.72464072 10.04959346 +Ni 2.51022907 2.89856286 10.04959346 +Ni 5.02045815 2.89856286 10.04959346 +Ni 7.53068722 2.89856286 10.04959346 +Ni 3.76534361 5.07248501 10.04959346 +Ni 6.27557268 5.07248501 10.04959346 +Ni 8.78580176 5.07248501 10.04959346 +Ni 0.00211143 1.44457926 12.06578346 +Ni 2.53093166 1.46194508 12.1104988 +Ni 5.00610486 1.45822652 12.10514507 +Ni 1.25742602 3.62317668 12.0736581 +Ni 3.76520165 3.60684325 12.10512196 +Ni 6.27449608 3.62257786 12.07064129 +Ni 2.51474996 5.79975859 12.06887759 +Ni 5.01687202 5.8017655 12.06575044 +Ni 7.53162634 5.79930935 12.07350746 +Ni 0.00048991 0.000762 14.09403809 +Ni 2.50337056 -0.01287489 14.0774443 +Ni 5.03075011 -0.0150441 14.07974881 +Ni 1.23991906 2.17557248 14.07720934 +Ni 3.7676778 2.17658659 14.28915372 +Ni 6.29907864 2.17338403 14.07013085 +Ni 2.50173447 4.36482791 14.0795766 +Ni 5.03113778 4.36892887 14.07024579 +Ni 7.53087898 4.34835745 14.09797103 +N 3.93756496 2.2757342 16.36505282 +C 2.89116394 1.67768979 17.2347791 +H 2.80314479 0.6175878 17.0005398 +H 3.13055646 1.8001891 18.29528918 +H 1.9376891 2.15710189 17.01734677 +H 4.84137897 1.85484958 16.57333646 +H 4.03334658 3.26776769 16.57322172 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 114, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3666,0.0860634,-8.32714e-05,4.71103e-08,-1.14463e-11,-22535.5,49.7294], Tmin=(298.15,'K'), Tmax=(924.739,'K')), NASAPolynomial(coeffs=[2.12655,0.0536516,-3.06971e-05,9.20834e-09,-1.19971e-12,-23921.4,14.1656], Tmin=(924.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.652759846695666 [kcal/mol] +Sf298: 82.46486634385604 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 115, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4488,0.0295969,-3.33455e-05,2.31706e-08,-6.81578e-12,5113.72,28.4628], Tmin=(298.15,'K'), Tmax=(804.43,'K')), NASAPolynomial(coeffs=[1.30723,0.0158943,-7.79768e-06,2.00051e-09,-2.37357e-13,4670.26,15.766], Tmin=(804.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.415441454094271 [kcal/mol] +Sf298: 55.12329271547886 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 116, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.723971,0.0252994,-3.16256e-05,2.16491e-08,-6.15694e-12,11211.2,-4.14781], Tmin=(298.15,'K'), Tmax=(798.002,'K')), NASAPolynomial(coeffs=[2.99817,0.0138999,-1.01981e-05,3.74825e-09,-5.48912e-13,10848.2,-14.6063], Tmin=(798.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(94.1826,'kJ/mol'), Cp0=(0.00927514,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.46470901133018 [kcal/mol] +Sf298: 12.500552407364003 [cal/(mol-K)] +40 +Ni -0.10572003 -0.01731682 8.09800756 +Ni 2.57261268 -0.02556152 8.04611857 +Ni 5.00024493 0.09402773 8.07644362 +Ni 1.20652802 2.25754839 8.08115287 +Ni 3.6646861 2.14694593 8.12264314 +Ni 6.30356436 2.15357447 8.01330069 +Ni 2.54155073 4.32210042 8.02286965 +Ni 5.00333257 4.44691265 8.08029479 +Ni 7.43222944 4.30525228 8.08909012 +Ni 1.25223431 0.71483907 9.93063742 +Ni 3.73613734 0.71619776 10.05738045 +Ni 6.23987054 0.79243772 10.05658732 +Ni 2.43923686 2.94272674 10.05162517 +Ni 5.01149578 2.91972951 9.96849339 +Ni 7.47020227 2.88640704 10.09144355 +Ni 3.70877267 5.03651315 10.03902181 +Ni 6.24547099 5.09972747 10.05549161 +Ni 8.79338929 5.08908421 9.96397416 +Ni -0.01178994 1.42294469 12.12001331 +Ni 2.50729967 1.44190492 12.01927147 +Ni 4.99405175 1.52756259 12.05701501 +Ni 1.1947507 3.70340163 12.04989285 +Ni 3.69831968 3.57893125 12.08128704 +Ni 6.21012027 3.61566717 12.0510113 +Ni 2.52695572 5.82507419 12.04354203 +Ni 4.99444697 5.82979462 12.02100127 +Ni 7.4575613 5.78612228 12.05839476 +Ni -0.0270724 -0.08242935 14.00930857 +Ni 2.42940779 0.06162932 13.99829055 +Ni 4.98866877 -0.0459361 13.94930977 +Ni 1.3394979 2.22105227 13.96730668 +Ni 3.78116473 2.1536219 14.19288387 +Ni 6.37516211 2.1327736 14.13870673 +Ni 2.42163948 4.3836043 14.01950453 +Ni 5.01923712 4.36451778 14.16328451 +Ni 7.49290478 4.39978579 13.98944722 +O 4.61099451 3.17871867 16.61747704 +C 5.08547115 2.8779505 15.35245317 +H 6.1538236 2.28195259 15.67217261 +H 5.21195195 2.85774122 17.31204119 +""", +) + + +entry( + index = 117, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.47417,0.0368401,-1.97608e-05,1.76822e-09,1.55759e-12,24961.1,13.4781], Tmin=(298.15,'K'), Tmax=(854.346,'K')), NASAPolynomial(coeffs=[-1.01742,0.0368248,-2.34617e-05,7.56499e-09,-9.8987e-13,24805.6,10.8929], Tmin=(854.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(206.244,'kJ/mol'), Cp0=(8.31618,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.64257253787668 [kcal/mol] +Sf298: 30.203919478985146 [cal/(mol-K)] +45 +Ni -0.05074981 -0.09018664 8.10241416 +Ni 2.5889945 -0.07713076 8.10549477 +Ni 5.03559326 0.02524467 8.0411406 +Ni 1.27307176 2.22515853 8.06857958 +Ni 3.70777822 2.10938073 8.11080125 +Ni 6.37110694 2.0954844 8.10436963 +Ni 2.59472741 4.28071912 8.10094604 +Ni 5.03041433 4.37392464 8.04247037 +Ni 7.46149487 4.28178516 8.09587735 +Ni 1.26291502 0.71019183 9.96168483 +Ni 3.81806598 0.69278219 10.05231819 +Ni 6.26080024 0.67895273 10.04998991 +Ni 2.49726021 2.8644998 10.06914499 +Ni 5.0464308 2.86693972 9.98912605 +Ni 7.55580204 2.87098365 10.06780662 +Ni 3.81313919 5.00601635 10.0771893 +Ni 6.26156337 5.01909583 10.07910421 +Ni 8.80138132 5.06885155 9.98043487 +Ni -0.02574783 1.40603523 12.04317958 +Ni 2.57066626 1.39609026 12.05046684 +Ni 5.03971247 1.46333379 12.1159593 +Ni 1.26613986 3.66481826 12.02539531 +Ni 3.77325727 3.53830093 12.06617276 +Ni 6.29360965 3.54933606 12.0733708 +Ni 2.58643357 5.7209872 12.07955749 +Ni 5.02402015 5.8355888 12.09677637 +Ni 7.47600039 5.74031104 12.07594211 +Ni -0.04893497 0.07379191 14.00656471 +Ni 2.55154973 0.04884772 14.01323195 +Ni 5.02580828 -0.09628318 13.9844624 +Ni 1.25299287 2.12879391 13.97608083 +Ni 3.75694653 2.1851482 14.2227096 +Ni 6.28759405 2.2001087 14.22251246 +Ni 2.47042557 4.30718124 14.01322431 +Ni 5.01304958 4.41105215 14.08203203 +Ni 7.582639 4.33582483 14.01535275 +C 5.03949571 2.42994059 16.83906679 +C 3.96867566 3.05511154 17.75072378 +C 5.01101225 2.96514766 15.40360163 +H 6.03663675 2.64731887 17.25173124 +H 4.93424766 1.3419261 16.82564947 +H 2.96424815 2.85018075 17.37054848 +H 4.09272918 4.13921507 17.81997588 +H 4.04912991 2.63890744 18.75727247 +H 5.02442956 4.14999351 15.66425845 + + The two lowest frequencies, 0.0 and 89.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 118, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5253,0.0993398,-0.00010803,6.82545e-08,-1.81813e-11,-51377.9,50.3101], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[4.03612,0.0552375,-3.17469e-05,9.61139e-09,-1.2755e-12,-53036.2,5.54409], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00422196,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.24847035247791 [kcal/mol] +Sf298: 87.84384404087385 [cal/(mol-K)] +O 10.93917846 9.95022615 9.95022615 +O 13.53904348 10.31742907 10.31742907 +C 11.52503395 11.19883924 11.19883924 +C 13.89340073 11.99464792 11.99464792 +C 10.98138783 12.36034137 12.36034137 +C 15.39512034 11.86110475 11.86110475 +C 13.05065619 11.08053818 11.08053818 +H 11.3245001 11.40386931 11.40386931 +H 13.55791045 13.02743523 13.02743523 +H 13.63614566 11.76774469 11.76774469 +H 15.65275825 12.10029902 12.10029902 +H 15.94617409 12.53279882 12.53279882 +H 15.72627095 10.83915322 10.83915322 +H 9.89890805 12.43956061 12.43956061 +H 11.19302481 12.17845605 12.17845605 +H 11.42153744 13.31629749 13.31629749 +H 9.98134727 10.03199909 10.03199909 +""", +) + + +entry( + index = 119, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42914,0.0739708,-7.80683e-05,4.73489e-08,-1.20675e-11,-24453.7,44.0789], Tmin=(298.15,'K'), Tmax=(901.49,'K')), NASAPolynomial(coeffs=[2.86975,0.0415794,-2.41627e-05,7.47811e-09,-1.00866e-12,-25769.5,9.62411], Tmin=(901.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.296,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.88484913703538 [kcal/mol] +Sf298: 75.14905799995904 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 120, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6992,0.0566741,-8.39775e-05,6.85477e-08,-2.24335e-11,8805.1,32.2154], Tmin=(298.15,'K'), Tmax=(743.676,'K')), NASAPolynomial(coeffs=[5.05436,0.0203487,-1.07087e-05,2.86581e-09,-3.53287e-13,7800.62,1.63353], Tmin=(743.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.1994,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189562,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.267526236870122 [kcal/mol] +Sf298: 72.04716978836194 [cal/(mol-K)] +O 15.6793556 10.31420611 10.31420611 +N 12.16235143 10.88927724 10.88927724 +C 10.87546735 10.61802496 10.61802496 +C 13.20965108 10.43874531 10.43874531 +C 14.54165405 10.52880603 10.52880603 +H 10.94648884 10.05264911 10.05264911 +H 10.25847989 10.07902679 10.07902679 +H 10.38358225 11.57890104 11.57890104 +""", +) + + +entry( + index = 121, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.754408,0.0239075,-2.0732e-05,9.99361e-09,-2.04513e-12,26026.6,9.83042], Tmin=(298.15,'K'), Tmax=(1062.03,'K')), NASAPolynomial(coeffs=[1.3939,0.0158149,-9.30015e-06,2.81631e-09,-3.55327e-13,25570.3,-0.662886], Tmin=(1062.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(215.435,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.05674558982603 [kcal/mol] +Sf298: 23.48980403821457 [cal/(mol-K)] +41 +Ni -0.01550613 0.10198913 8.08306049 +Ni 2.430419 -0.05105384 8.10556368 +Ni 5.06723268 -0.03039465 8.07247376 +Ni 1.33887604 2.13805565 8.08857936 +Ni 3.76112812 2.24892223 8.09880541 +Ni 6.19946835 2.13693572 8.08260102 +Ni 2.44331978 4.32282524 8.09182233 +Ni 5.07554346 4.2983871 8.08095259 +Ni 7.53026197 4.43211897 8.06514512 +Ni 1.2432885 0.72720729 10.05437524 +Ni 3.74433217 0.73679482 9.98676114 +Ni 6.25946985 0.71522833 10.06500404 +Ni 2.51823963 2.924596 10.069045 +Ni 5.04220591 2.88418266 10.0777796 +Ni 7.53359502 2.90877057 9.97241621 +Ni 3.78521335 5.10113467 9.97171245 +Ni 6.27685998 5.02497657 10.07780056 +Ni 8.76862311 5.05176407 10.0688621 +Ni -0.04972735 1.46667931 12.05027447 +Ni 2.558834 1.4177992 12.12120085 +Ni 5.00358355 1.48285786 12.07835376 +Ni 1.22570959 3.63276376 12.08550628 +Ni 3.79659119 3.65072359 12.03330724 +Ni 6.31341011 3.58319032 12.09636358 +Ni 2.54222004 5.75073805 11.99606805 +Ni 5.02305164 5.82717681 12.0582331 +Ni 7.50038599 5.78205721 12.04395106 +Ni -0.03398426 0.01911733 13.98784725 +Ni 2.57800942 0.01562042 14.01005324 +Ni 5.04220993 -0.04296081 13.95809277 +Ni 1.24676024 2.0962976 13.97944547 +Ni 3.71149462 2.2521805 14.00005042 +Ni 6.26553 2.10734728 14.21815484 +Ni 2.54422745 4.37717661 13.98978871 +Ni 4.99529137 4.38314668 14.20118015 +Ni 7.59476512 4.37834741 14.22200085 +C 6.27185777 3.61770243 16.75735365 +C 6.28745233 3.61233692 15.25577419 +H 5.72757533 4.49055467 17.1353349 +H 5.78355385 2.7145195 17.14016512 +H 7.29382076 3.65102343 17.15204303 + + The two lowest frequencies, 0.0 and 47.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 122, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 123, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.911706,0.0342112,-3.73072e-05,2.29849e-08,-6.00242e-12,-21658.6,2.72388], Tmin=(298.15,'K'), Tmax=(846.446,'K')), NASAPolynomial(coeffs=[1.7997,0.021398,-1.46009e-05,5.10122e-09,-7.20424e-13,-22117.6,-9.90507], Tmin=(846.446,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-180.077,'kJ/mol'), Cp0=(0.000128196,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.13091149680737 [kcal/mol] +Sf298: 12.438185364549868 [cal/(mol-K)] +42 +Ni -0.03668746 -0.05164492 8.03051208 +Ni 2.40865719 0.03103371 8.12943402 +Ni 5.05767911 0.03303335 8.13668573 +Ni 1.27109737 2.21253407 8.02794081 +Ni 3.7441204 2.08883921 8.09249842 +Ni 6.24217127 2.17455191 8.06627455 +Ni 2.41189206 4.38544164 8.08975058 +Ni 5.05439523 4.3660194 8.09767546 +Ni 7.50148756 4.27270724 8.12365165 +Ni 1.16919483 0.76531789 10.04592066 +Ni 3.71864787 0.70235518 10.06708507 +Ni 6.2917902 0.72122123 10.1114413 +Ni 2.50290809 2.91267119 9.99938775 +Ni 4.97013272 2.89224542 9.99952758 +Ni 7.50899001 2.86120279 10.10747169 +Ni 3.73700298 5.0459007 9.99481051 +Ni 6.24443283 5.07989321 10.06083737 +Ni 8.72074845 5.08534198 10.06454396 +Ni -0.02933288 1.47845945 12.17952305 +Ni 2.41433388 1.42731262 12.05887782 +Ni 5.02675506 1.45848488 12.05688802 +Ni 1.28944367 3.61909938 12.10385671 +Ni 3.74631422 3.63512558 12.0580472 +Ni 6.19609248 3.56691597 12.0798168 +Ni 2.46796886 5.72922521 12.10062821 +Ni 4.96746958 5.83761227 12.05100653 +Ni 7.48186319 5.80631846 12.07920543 +Ni -0.06531716 -0.08609046 14.16359158 +Ni 2.47832656 -0.00675957 14.00707494 +Ni 4.96811602 0.00943103 13.97428454 +Ni 1.28293675 2.24156277 14.16887665 +Ni 3.70155432 2.12910858 14.01808415 +Ni 6.1579282 2.21322972 14.15812679 +Ni 2.55598533 4.29838898 14.09942443 +Ni 5.00792233 4.39913889 14.05079697 +Ni 7.47469397 4.34510641 13.96249941 +O 8.78661484 0.96394297 17.35071747 +O 7.49786137 1.45231309 15.44483086 +C 7.58174948 1.49824058 16.89174274 +H 6.78240466 0.87318791 17.29295347 +H 7.45298815 2.550303 17.1717966 +H 9.50551939 1.57163199 17.11764861 +""", +) + + +entry( + index = 124, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.39762,0.0460703,-4.9507e-05,3.26263e-08,-9.19464e-12,-29035.9,34.3717], Tmin=(298.15,'K'), Tmax=(827.802,'K')), NASAPolynomial(coeffs=[1.70495,0.0262439,-1.35764e-05,3.68607e-09,-4.53449e-13,-29715.1,15.355], Tmin=(827.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.319,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.80373535082376 [kcal/mol] +Sf298: 64.60936296657772 [cal/(mol-K)] +O 10.11996859 11.87051241 11.87051241 +C 11.07941932 10.82393405 10.82393405 +C 12.51092266 11.33996183 11.33996183 +H 10.82156556 10.26140789 10.26140789 +H 10.96353804 10.15035509 10.15035509 +H 12.78027766 11.88277681 11.88277681 +H 12.63525784 12.0119855 12.0119855 +H 13.20926238 10.50803224 10.50803224 +H 10.15334262 12.47790513 12.47790513 +""", +) + + +entry( + index = 125, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.89865,0.0430578,-3.00254e-05,1.11687e-08,-1.69066e-12,27747.2,15.9811], Tmin=(298.15,'K'), Tmax=(936.058,'K')), NASAPolynomial(coeffs=[-0.120648,0.0366404,-2.16333e-05,6.53895e-09,-8.13971e-13,27362.6,7.24447], Tmin=(936.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(229.209,'kJ/mol'), Cp0=(8.31526,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.33015154282237 [kcal/mol] +Sf298: 33.30057813076307 [cal/(mol-K)] +46 +Ni 0.07750252 -0.04447279 8.06306987 +Ni 2.51520347 0.06430624 8.09198374 +Ni 4.95113753 -0.04188726 8.0598878 +Ni 1.19603952 2.12859567 8.05155784 +Ni 3.82518083 2.14181753 8.03539916 +Ni 6.26786751 2.23785458 8.10206846 +Ni 2.52552674 4.40130197 8.03909032 +Ni 4.9598126 4.30644823 8.0289518 +Ni 7.61878078 4.29932724 8.03543043 +Ni 1.25166625 0.75152767 10.03694484 +Ni 3.78526469 0.77195996 10.02239549 +Ni 6.27402218 0.67332083 9.95901919 +Ni 2.50194163 2.85614817 9.98203504 +Ni 5.01365078 2.93905447 10.0635062 +Ni 7.52446033 2.92172673 10.0530457 +Ni 3.77203756 5.08444918 10.03902661 +Ni 6.28814468 5.00912003 9.92229504 +Ni 8.80218175 5.07920449 10.02729817 +Ni -0.05189762 1.46469961 12.0213702 +Ni 2.49967234 1.40516095 12.1325517 +Ni 5.08978489 1.4609079 12.02630535 +Ni 1.304277 3.63150065 12.00988855 +Ni 3.73384928 3.64567736 12.0198696 +Ni 6.27661618 3.55339717 12.12501107 +Ni 2.49821824 5.73869552 12.08630566 +Ni 5.09570396 5.80458137 12.00858916 +Ni 7.49325775 5.82392448 11.99559633 +Ni 0.0647875 0.03947295 13.92754798 +Ni 2.5266527 -0.08757746 14.04288553 +Ni 4.97916015 0.05608415 13.94591246 +Ni 1.18278099 2.21440788 13.96716147 +Ni 3.84557749 2.21208636 13.96681885 +Ni 6.28892178 2.12777204 14.38405926 +Ni 2.50659443 4.28663696 14.05656459 +Ni 4.95860399 4.37319847 13.97483592 +Ni 7.60319012 4.37830011 13.97241846 +C 6.04553374 2.7431862 17.19624322 +C 6.18242602 2.32310846 18.67233472 +C 6.47785321 1.59525136 16.28078322 +H 5.00786958 3.02645806 16.99375837 +H 6.65714711 3.63225447 17.01172484 +H 5.55586182 1.45362542 18.88830579 +H 5.87825197 3.13598638 19.33588266 +H 7.21671724 2.05916896 18.90718372 +H 5.86511595 0.70422775 16.45712099 +H 7.52158266 1.32091474 16.46830722 + + The two lowest frequencies, 0.0 and 49.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 126, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48895,0.0781915,-9.10951e-05,5.82623e-08,-1.52793e-11,-76629.5,45.5918], Tmin=(298.15,'K'), Tmax=(888.496,'K')), NASAPolynomial(coeffs=[4.32841,0.0384948,-2.40756e-05,7.97404e-09,-1.12906e-12,-78196.3,4.09585], Tmin=(888.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-639.03,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00292904,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.42054907645218 [kcal/mol] +Sf298: 79.00729184032552 [cal/(mol-K)] +O 11.37583759 10.3719597 10.3719597 +O 13.68151118 10.72888002 10.72888002 +O 14.21868777 12.9106949 12.9106949 +C 11.88379992 12.2724001 12.2724001 +C 11.02782027 11.03408048 11.03408048 +C 13.36982815 12.04661636 12.04661636 +H 11.52595771 12.77058596 12.77058596 +H 11.78438901 12.99705876 12.99705876 +H 11.07097453 10.34156233 10.34156233 +H 9.99025649 11.34911314 11.34911314 +H 12.20045544 9.89201063 9.89201063 +H 14.64443003 10.69685448 10.69685448 +""", +) + + +entry( + index = 127, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.643,0.074843,-8.92544e-05,6.10549e-08,-1.73768e-11,-44831.6,42.5501], Tmin=(298.15,'K'), Tmax=(824.999,'K')), NASAPolynomial(coeffs=[4.00063,0.0377837,-2.1875e-05,6.60782e-09,-8.77986e-13,-46092.8,7.14427], Tmin=(824.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.977,'kJ/mol'), Cp0=(0.000344725,'J/(mol*K)'), CpInf=(0.00293065,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.98469115570083 [kcal/mol] +Sf298: 80.76013226674979 [cal/(mol-K)] +O 13.41280984 12.92891052 12.92891052 +O 11.31419532 9.74242999 9.74242999 +C 11.90214776 11.85148771 11.85148771 +C 14.25570683 10.8872672 10.8872672 +C 13.22608263 11.97381165 11.97381165 +C 11.00965226 10.67732674 10.67732674 +H 12.09119436 11.76564287 11.76564287 +H 11.32328709 12.76992335 12.76992335 +H 13.89180452 9.97193104 9.97193104 +H 15.20057241 11.1854761 11.1854761 +H 14.39405098 10.6649005 10.6649005 +H 9.99246742 10.74165861 10.74165861 +""", +) + + +entry( + index = 128, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27951,0.0137566,-1.50069e-05,7.35836e-09,-1.24001e-12,31804,9.67442], Tmin=(298.15,'K'), Tmax=(872.623,'K')), NASAPolynomial(coeffs=[-0.459437,0.00690111,-5.7797e-06,2.2625e-09,-3.39759e-13,31429.8,0.817069], Tmin=(872.623,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(262.927,'kJ/mol'), Cp0=(4.07195e-52,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.829719307865986 [kcal/mol] +Sf298: 0.3644589102251995 [cal/(mol-K)] +37 +Ni -0.0523864 -0.07622663 8.08537998 +Ni 2.61343407 -0.06804634 8.10054462 +Ni 5.0540578 0.06369645 8.06557853 +Ni 1.29279795 2.23444301 8.08502915 +Ni 3.70815063 2.12121983 8.07863805 +Ni 6.39393802 2.11935049 8.15273183 +Ni 2.59877915 4.28467867 8.10131301 +Ni 5.03664073 4.41759224 8.06865332 +Ni 7.51166601 4.28991197 8.08142518 +Ni 1.26258669 0.70963321 9.94657299 +Ni 3.8230182 0.72217088 10.03360447 +Ni 6.30782453 0.67937078 10.06962603 +Ni 2.55661737 2.8562388 10.11329192 +Ni 5.02349101 2.90210114 9.9774173 +Ni 7.61755453 2.88820036 10.07877324 +Ni 3.823119 5.04241394 10.11217742 +Ni 6.29796503 5.00416305 10.04054218 +Ni 8.79155416 5.09141216 10.00665072 +Ni 0.04513233 1.42051329 12.04631874 +Ni 2.52208627 1.40190082 12.10891976 +Ni 5.05710462 1.46053562 12.05041059 +Ni 1.29302335 3.66300232 12.0672826 +Ni 3.82901763 3.57068084 12.08020692 +Ni 6.29226386 3.57069371 12.04960851 +Ni 2.52424502 5.77166487 12.07687298 +Ni 5.06646101 5.80377835 12.12903028 +Ni 7.57012078 5.77939201 12.08074234 +Ni -0.01799505 -0.03172244 14.02929464 +Ni 2.61254402 -0.06140607 14.05343658 +Ni 5.05889254 0.0442514 14.0268798 +Ni 1.28322636 2.2272908 14.00991739 +Ni 3.72970609 2.10718471 14.0938536 +Ni 6.37295705 2.11790361 14.09582086 +Ni 2.59696404 4.29980988 14.00252145 +Ni 5.05703786 4.41028482 14.0831797 +Ni 7.51003236 4.29009573 14.01949216 +H 5.06035194 2.87223779 14.86371242 +""", +) + + +entry( + index = 129, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.31892,0.0405297,-3.75493e-05,1.99334e-08,-4.57982e-12,5479.26,12.1062], Tmin=(298.15,'K'), Tmax=(927.6,'K')), NASAPolynomial(coeffs=[1.49985,0.0283743,-1.78926e-05,5.80574e-09,-7.7213e-13,4956.34,-1.2808], Tmin=(927.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.5524,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.099154924732947 [kcal/mol] +Sf298: 30.145080427677236 [cal/(mol-K)] +44 +Ni -0.10097586 -0.05536076 8.12285961 +Ni 2.55647969 -0.07687975 8.10270607 +Ni 4.9914395 0.04843779 8.01483431 +Ni 1.21717632 2.20828427 8.00073936 +Ni 3.64323215 2.10372189 8.11925237 +Ni 6.31301969 2.11555392 8.08555027 +Ni 2.54780552 4.28694913 8.10573871 +Ni 4.99515438 4.38822129 7.99940661 +Ni 7.42832138 4.27406878 8.08684094 +Ni 1.2419029 0.72443798 9.94157926 +Ni 3.78852512 0.71266216 10.08048169 +Ni 6.19277414 0.71395054 10.05727737 +Ni 2.42458112 2.87348329 10.07668229 +Ni 4.99183549 2.91176563 9.93055425 +Ni 7.53385472 2.85592952 10.05935821 +Ni 3.79036577 5.02743624 10.04486942 +Ni 6.20363418 5.03048506 10.06784826 +Ni 8.74042283 5.07796628 9.95697713 +Ni -0.0338349 1.38856934 12.07072896 +Ni 2.54202969 1.41742093 12.05788933 +Ni 4.99650018 1.506436 12.12362585 +Ni 1.19160987 3.66474859 12.07512557 +Ni 3.73232436 3.55783297 12.03269172 +Ni 6.24138752 3.5606423 12.05017315 +Ni 2.51894827 5.75748156 11.99596856 +Ni 5.00045038 5.82334211 12.13761145 +Ni 7.48563074 5.74527671 11.99400733 +Ni -0.11311817 -0.0187697 13.99738587 +Ni 2.58214853 0.04296402 14.00458305 +Ni 4.98793693 -0.0931474 13.95480339 +Ni 1.27223704 2.13230208 13.95754382 +Ni 3.74476078 2.22905408 14.23873562 +Ni 6.37398041 2.14787035 14.10867486 +Ni 2.49203608 4.34015151 13.9746635 +Ni 4.96380687 4.3512249 14.08630902 +Ni 7.43776473 4.38272492 13.98577625 +O 5.85661608 2.33601928 16.14952014 +C 3.60344221 2.87826039 17.01323672 +C 4.57975752 3.01805709 15.84232408 +H 2.75128129 3.54418316 16.86438834 +H 4.1103852 3.14945382 17.94838589 +H 3.21876655 1.86010219 17.1009455 +H 4.91283541 4.10356098 15.87756593 +H 5.64470152 1.42603058 16.41858395 + + The two lowest frequencies, 0.0 and 83.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 130, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.731308,0.026453,-4.17901e-05,3.27829e-08,-1.00563e-11,17153.7,1.68446], Tmin=(298.15,'K'), Tmax=(785.474,'K')), NASAPolynomial(coeffs=[2.95674,0.00767169,-5.92356e-06,2.34121e-09,-3.67301e-13,16574.3,-15.2177], Tmin=(785.474,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(142.684,'kJ/mol'), Cp0=(9.11911e-06,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.37545370312046 [kcal/mol] +Sf298: 7.581057348015543 [cal/(mol-K)] +39 +Ni 0.05362818 0.03914245 8.04644122 +Ni 2.52272946 -0.07427122 8.11503162 +Ni 4.99967359 0.03154395 8.01482195 +Ni 1.21159653 2.20503777 8.06867661 +Ni 3.85231099 2.22501599 8.11214152 +Ni 6.29005137 2.12908177 8.10604563 +Ni 2.49940876 4.29087838 8.05756481 +Ni 4.96328925 4.3957924 8.05851924 +Ni 7.59596433 4.38481338 8.09226565 +Ni 1.2634586 0.73963769 9.99631319 +Ni 3.78869488 0.73214301 9.99214401 +Ni 6.27907915 0.6929952 10.02962492 +Ni 2.49780455 2.8706763 9.99278272 +Ni 5.06909948 2.9498091 10.05841878 +Ni 7.55331669 2.8970166 10.06453667 +Ni 3.76410237 5.07227065 10.03888744 +Ni 6.29344373 5.01619972 10.04783068 +Ni 8.81325792 5.12522149 10.0522023 +Ni -0.01013645 1.43134016 12.07021784 +Ni 2.57009468 1.44003596 12.0829981 +Ni 5.0681264 1.50782815 12.02904489 +Ni 1.26201857 3.70170601 12.03117689 +Ni 3.72848728 3.5870149 12.04602139 +Ni 6.34164669 3.6174806 12.09116669 +Ni 2.56970908 5.80838236 12.03222273 +Ni 5.04346693 5.78331521 12.01191152 +Ni 7.48857408 5.788809 12.07459388 +Ni -0.0050351 -0.02569348 14.01117216 +Ni 2.41545812 0.0640154 13.9836857 +Ni 5.06128775 0.02020069 13.97362053 +Ni 1.34160727 2.24478572 13.94850927 +Ni 3.78561893 2.08659146 13.9798317 +Ni 6.30415624 2.11129852 14.22552914 +Ni 2.48753808 4.38202624 14.01689152 +Ni 4.94971095 4.38584147 14.18771533 +Ni 7.59885533 4.40828923 14.23532035 +O 6.24172418 3.68999179 16.57635485 +N 6.26788336 3.64265853 15.15496883 +H 5.55640817 3.04185298 16.83266731 +""", +) + + +entry( + index = 131, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50046,0.0507216,-6.33191e-05,4.40957e-08,-1.2548e-11,-55853.6,35.7725], Tmin=(298.15,'K'), Tmax=(833.08,'K')), NASAPolynomial(coeffs=[3.26198,0.0230547,-1.35055e-05,4.23447e-09,-5.8646e-13,-56813.8,9.02413], Tmin=(833.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.94683452432803 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 132, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 133, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.807207,0.0166906,-2.57929e-05,2.00771e-08,-6.23216e-12,32284.2,-5.5047], Tmin=(298.15,'K'), Tmax=(759.936,'K')), NASAPolynomial(coeffs=[2.77509,0.0063325,-5.34777e-06,2.14134e-09,-3.31788e-13,31985.1,-14.4584], Tmin=(759.936,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(269.346,'kJ/mol'), Cp0=(1.29121e-11,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ni,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 65.72683570127911 [kcal/mol] +Sf298: 6.135259910610526 [cal/(mol-K)] +38 +Ni -0.04834554 -0.07753554 8.11533829 +Ni 2.61706061 -0.06291846 8.13327467 +Ni 5.05613322 0.06869 8.04345447 +Ni 1.28984047 2.23318329 8.03765366 +Ni 3.71997544 2.12299811 8.13804396 +Ni 6.39979973 2.12030596 8.15122432 +Ni 2.59974912 4.29046383 8.11807975 +Ni 5.06402849 4.38879784 8.04358564 +Ni 7.50946968 4.29440334 8.12747548 +Ni 1.25975826 0.73504103 9.92817529 +Ni 3.83470711 0.70083349 10.08468282 +Ni 6.29084164 0.69709994 10.09960518 +Ni 2.49584493 2.86508622 10.08192186 +Ni 5.04460663 2.91026497 9.97862079 +Ni 7.5980343 2.88336846 10.10968601 +Ni 3.82555606 5.01163987 10.07654988 +Ni 6.27866421 5.02667242 10.10125299 +Ni 8.81645702 5.10257695 9.99002616 +Ni -0.05336984 1.44976451 12.14500873 +Ni 2.55364141 1.38793306 12.04301476 +Ni 5.06905954 1.50070589 12.10572559 +Ni 1.32217863 3.68979674 12.09278631 +Ni 3.73613265 3.58036445 12.07736963 +Ni 6.29228811 3.56284431 12.08969712 +Ni 2.58391384 5.7062534 12.07864057 +Ni 5.04716056 5.87611888 12.03650619 +Ni 7.48949093 5.78104451 12.0952268 +Ni -0.00396089 0.00597066 14.01092172 +Ni 2.49828175 0.00051849 14.02648784 +Ni 5.09172538 -0.09527502 13.95889565 +Ni 1.266625 2.18277089 13.97992073 +Ni 3.71483667 2.0418904 14.05662505 +Ni 6.33824809 2.14094068 14.30135187 +Ni 2.59307379 4.28984373 14.40184903 +Ni 5.08223558 4.46427199 14.0106242 +Ni 7.60893711 4.32202865 14.00006838 +N 3.96560912 3.52223415 15.53751956 +C 5.04083025 2.90215822 15.32350356 +""", +) + diff --git a/input/thermo/libraries/Incite_Pt111_finetuned_BEEF_vdW.py b/input/thermo/libraries/Incite_Pt111_finetuned_BEEF_vdW.py new file mode 100644 index 0000000000..5adcf91409 --- /dev/null +++ b/input/thermo/libraries/Incite_Pt111_finetuned_BEEF_vdW.py @@ -0,0 +1,38040 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_finetuned_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Pt111 using the finetuned model from https://doi.org/10.26434/chemrxiv.15000328/v2 +on the full original set of possible reactions we then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "fcc111", +) + +entry( + index = 0, + label = "CC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.40934,0.0589565,-7.74904e-05,5.75573e-08,-1.74955e-11,-40616.9,35.9219], Tmin=(298.15,'K'), Tmax=(786.289,'K')), NASAPolynomial(coeffs=[4.06492,0.0260235,-1.46696e-05,4.29831e-09,-5.63245e-13,-41635.1,6.24336], Tmin=(786.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-338.265,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021543,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.08805706653916 [kcal/mol] +Sf298: 73.12358419639348 [cal/(mol-K)] +O 11.85141235 10.77229198 10.77229198 +O 13.3673043 11.4092306 11.4092306 +C 10.64876256 10.96510258 10.96510258 +C 11.86565114 10.95671839 10.95671839 +C 13.23462676 11.19987801 11.19987801 +H 10.74359994 10.18851231 10.18851231 +H 10.58660225 11.91312134 11.91312134 +H 9.75197916 10.80346991 10.80346991 +H 14.08616399 11.1671354 11.1671354 +""", +) + + +entry( + index = 1, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.52438,0.0817439,-8.94818e-05,5.67976e-08,-1.51769e-11,-21987.8,45.2206], Tmin=(298.15,'K'), Tmax=(865.553,'K')), NASAPolynomial(coeffs=[3.40526,0.0450981,-2.5974e-05,7.88201e-09,-1.04828e-12,-23360.5,8.10972], Tmin=(865.553,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.655,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344689,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.52098477942349 [kcal/mol] +Sf298: 80.08925049420814 [cal/(mol-K)] +O 13.72399128 10.31433074 10.31433074 +C 11.62236763 13.35598248 13.35598248 +C 14.48850776 12.51330318 12.51330318 +C 11.96632367 11.89660305 11.89660305 +C 13.41378623 11.46913513 11.46913513 +C 11.02353058 10.94835022 10.94835022 +H 14.41427463 13.323042 13.323042 +H 15.46721708 12.04448774 12.04448774 +H 14.36711143 12.9667704 12.9667704 +H 10.541499 13.49669965 13.49669965 +H 12.02400892 13.95918008 13.95918008 +H 12.02922715 13.76612521 13.76612521 +H 11.29809792 9.90930101 9.90930101 +H 9.96890761 11.19194722 11.19194722 +""", +) + + +entry( + index = 2, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72349,0.0645391,-7.03805e-05,4.37796e-08,-1.14e-11,-57422.4,41.6345], Tmin=(298.15,'K'), Tmax=(885.848,'K')), NASAPolynomial(coeffs=[2.75052,0.0353042,-2.0874e-05,6.51982e-09,-8.84007e-13,-58569.3,11.1863], Tmin=(885.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267172,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.69341369470682 [kcal/mol] +Sf298: 73.31360044579736 [cal/(mol-K)] +O 14.21274931 10.39510178 10.39510178 +O 13.7599411 12.61724796 12.61724796 +C 12.14388956 11.10658655 11.10658655 +C 10.94927659 11.23933603 11.23933603 +C 13.43481213 11.48906648 11.48906648 +H 12.21337763 10.08893047 10.08893047 +H 12.01353229 11.79062057 11.79062057 +H 11.05126919 10.55811653 10.55811653 +H 10.87345617 12.25788212 12.25788212 +H 10.02203626 10.99664483 10.99664483 +H 14.99855041 10.72676009 10.72676009 +""", +) + + +entry( + index = 3, + label = "CNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27313,0.0588574,-6.22252e-05,3.92726e-08,-1.0549e-11,5408.42,39.0533], Tmin=(298.15,'K'), Tmax=(860.488,'K')), NASAPolynomial(coeffs=[2.13351,0.0337245,-1.84138e-05,5.32957e-09,-6.87462e-13,4477.95,13.7818], Tmin=(860.488,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.6278,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267142,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.055907630015305 [kcal/mol] +Sf298: 70.5620801014051 [cal/(mol-K)] +N 11.88894799 11.49307451 11.49307451 +C 10.61115904 11.64890157 11.64890157 +C 12.99715269 11.07088919 11.07088919 +C 14.27834955 11.39374957 11.39374957 +H 10.37906668 10.7279976 10.7279976 +H 9.82326451 11.81385037 11.81385037 +H 10.5992997 12.47845142 12.47845142 +H 12.09010821 12.23530607 12.23530607 +H 12.74861123 10.37012673 10.37012673 +H 15.07187255 10.93480144 10.93480144 +H 14.5599039 12.0933901 12.0933901 +""", +) + + +entry( + index = 4, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.31381,0.0854982,-9.25316e-05,5.56322e-08,-1.38448e-11,-43688.7,48.1939], Tmin=(298.15,'K'), Tmax=(924.417,'K')), NASAPolynomial(coeffs=[3.86142,0.0457944,-2.81031e-05,9.1655e-09,-1.27761e-12,-45384.9,4.65027], Tmin=(924.417,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-365.713,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.83819245349727 [kcal/mol] +Sf298: 78.9992636703101 [cal/(mol-K)] +O 14.10055817 12.59287301 12.59287301 +O 11.52122255 13.24349642 13.24349642 +C 12.4293324 10.98933143 10.98933143 +C 13.90036098 11.37942411 11.37942411 +C 11.48232931 11.9249823 11.9249823 +C 10.61741074 11.5335917 11.5335917 +H 12.30237665 9.98214943 9.98214943 +H 12.17955936 10.95005682 10.95005682 +H 14.53529882 10.58158837 10.58158837 +H 14.16596604 11.55193685 11.55193685 +H 10.5565465 10.49544135 10.49544135 +H 9.9522219 12.24236863 12.24236863 +H 14.96716184 12.96097201 12.96097201 +H 12.32521627 13.38148725 13.38148725 +""", +) + + +entry( + index = 5, + label = "C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.95244,0.0686444,-7.84756e-05,4.9927e-08,-1.30922e-11,-7433.75,42.0941], Tmin=(298.15,'K'), Tmax=(887.466,'K')), NASAPolynomial(coeffs=[3.57167,0.0347299,-2.11502e-05,6.86178e-09,-9.60031e-13,-8769.16,6.69326], Tmin=(887.466,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.4848,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267169,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.248337445662646 [kcal/mol] +Sf298: 73.45277044588661 [cal/(mol-K)] +O 13.13066001 11.83154994 11.83154994 +C 14.24642672 11.08523861 11.08523861 +C 11.95765577 11.53989678 11.53989678 +C 15.41456364 11.311723 11.311723 +C 10.83506104 12.21415322 12.21415322 +H 14.09905086 10.31737078 10.31737078 +H 12.02216436 10.72869038 10.72869038 +H 16.27155454 10.70914979 10.70914979 +H 15.5314561 12.0873219 12.0873219 +H 10.79727623 13.02102905 13.02102905 +H 9.93717565 11.95452731 11.95452731 +""", +) + + +entry( + index = 6, + label = "CC=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.03108,0.0772805,-9.24419e-05,6.18783e-08,-1.70633e-11,5371.53,43.599], Tmin=(298.15,'K'), Tmax=(850.79,'K')), NASAPolynomial(coeffs=[4.38855,0.0376951,-2.26495e-05,7.18949e-09,-9.93141e-13,3938.87,4.33972], Tmin=(850.79,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.1603,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.712123105469452 [kcal/mol] +Sf298: 79.62876275846398 [cal/(mol-K)] +O 15.64336836 11.8177285 11.8177285 +N 14.40466833 11.57713212 11.57713212 +N 15.64027004 11.77285163 11.77285163 +C 10.72277986 11.03920314 11.03920314 +C 12.01983021 11.20404061 11.20404061 +C 13.19184659 11.42633895 11.42633895 +H 10.85293318 11.13874216 11.13874216 +H 10.28146507 10.05690575 10.05690575 +H 9.99085194 11.78482618 11.78482618 +H 11.98957438 11.1364759 11.1364759 +H 13.29190104 11.49360339 11.49360339 +H 14.45160368 11.54046224 11.54046224 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.69997,0.0866769,-8.23652e-05,4.49408e-08,-1.04528e-11,3314.14,49.1384], Tmin=(298.15,'K'), Tmax=(961.914,'K')), NASAPolynomial(coeffs=[2.16465,0.0539683,-3.13528e-05,9.58121e-09,-1.26164e-12,1801.32,11.5026], Tmin=(961.914,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(24.7365,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.580917315863102 [kcal/mol] +Sf298: 77.92522038417823 [cal/(mol-K)] +C 14.51028035 11.34799576 11.34799576 +C 11.00025873 13.14086459 13.14086459 +C 13.46678671 12.44254621 12.44254621 +C 12.05474224 12.05830528 12.05830528 +C 13.84132944 13.72846517 13.72846517 +C 11.684965 10.76940386 10.76940386 +H 14.32989563 10.64366793 10.64366793 +H 14.50334968 10.77061682 10.77061682 +H 15.50673594 11.76899168 11.76899168 +H 11.20275014 13.86331155 13.86331155 +H 10.01605949 12.70834331 12.70834331 +H 10.95702232 13.69993175 13.69993175 +H 14.88164233 13.99240886 13.99240886 +H 13.13526183 14.54717282 14.54717282 +H 10.64615265 10.50160311 10.50160311 +H 12.38912252 9.94989771 9.94989771 +""", +) + + +entry( + index = 8, + label = "C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29344,0.0704397,-7.0086e-05,4.07689e-08,-1.01378e-11,5397.21,44.007], Tmin=(298.15,'K'), Tmax=(910.493,'K')), NASAPolynomial(coeffs=[2.0101,0.0427467,-2.44626e-05,7.36305e-09,-9.65273e-13,4249.35,14.1871], Tmin=(910.493,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.9139,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318895,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.319839894659507 [kcal/mol] +Sf298: 75.047974397461 [cal/(mol-K)] +C 12.68161941 15.14197234 15.14197234 +C 12.38008814 13.88204823 13.88204823 +C 11.47711696 12.95726281 12.95726281 +C 11.19196998 11.73690332 11.73690332 +C 10.3354595 10.7840098 10.7840098 +H 12.51128725 16.02337413 16.02337413 +H 12.06254305 15.23400694 15.23400694 +H 13.73260879 15.17840017 15.17840017 +H 12.94246114 13.71760449 13.71760449 +H 11.72606713 11.6004317 11.6004317 +H 10.91330866 13.11179754 13.11179754 +H 9.78371208 10.8737814 10.8737814 +H 10.1640565 9.8897396 9.8897396 +""", +) + + +entry( + index = 9, + label = "CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69447,0.0775441,-7.45936e-05,4.29651e-08,-1.07243e-11,-33325.5,45.9827], Tmin=(298.15,'K'), Tmax=(903.059,'K')), NASAPolynomial(coeffs=[1.77023,0.0489076,-2.70247e-05,7.846e-09,-1.00143e-12,-34493,15.4539], Tmin=(903.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.216,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.31173101587725 [kcal/mol] +Sf298: 78.27960707210532 [cal/(mol-K)] +O 11.07667801 10.89151888 10.89151888 +C 11.82763061 11.69370853 11.69370853 +C 13.23808424 11.98428246 11.98428246 +C 10.99023352 12.94264606 12.94264606 +C 14.13863829 12.73975998 12.73975998 +H 11.91969155 11.13961749 11.13961749 +H 13.71199205 11.02706333 11.02706333 +H 13.14613893 12.54308989 12.54308989 +H 15.14890575 12.84210632 12.84210632 +H 13.76342936 13.7438428 13.7438428 +H 14.21505454 12.21006425 12.21006425 +H 11.42196156 13.55660372 13.55660372 +H 10.92422634 13.54236576 13.54236576 +H 9.98020355 12.6603472 12.6603472 +H 11.59584282 10.10182026 10.10182026 +""", +) + + +entry( + index = 10, + label = "C=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47307,0.0600123,-8.43991e-05,6.3173e-08,-1.89113e-11,22288.3,35.8971], Tmin=(298.15,'K'), Tmax=(803.174,'K')), NASAPolynomial(coeffs=[5.12877,0.0221529,-1.36924e-05,4.48288e-09,-6.42935e-13,21067.2,0.888899], Tmin=(803.174,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.75,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.87264090913817 [kcal/mol] +Sf298: 72.46140649278746 [cal/(mol-K)] +O 14.58922191 10.554263 10.554263 +N 12.87469668 11.18930678 11.18930678 +N 11.9515175 10.49291657 10.49291657 +N 14.23369527 11.21152181 11.21152181 +C 10.73913276 10.56100046 10.56100046 +H 12.62705247 11.74270712 11.74270712 +H 10.42258368 11.13736716 11.13736716 +H 9.98809685 10.01939757 10.01939757 +""", +) + + +entry( + index = 11, + label = "CNNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00892,0.0650864,-8.30351e-05,5.933e-08,-1.73168e-11,15871.6,38.4109], Tmin=(298.15,'K'), Tmax=(815.384,'K')), NASAPolynomial(coeffs=[4.33844,0.0290448,-1.67358e-05,5.1261e-09,-6.98655e-13,14673.3,4.46326], Tmin=(815.384,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(131.05,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.26189678908615 [kcal/mol] +Sf298: 74.45430216350853 [cal/(mol-K)] +O 14.42618583 12.36477037 12.36477037 +N 11.95533094 11.26601378 11.26601378 +N 12.9682306 11.23059429 11.23059429 +N 14.17165186 11.87898836 11.87898836 +C 10.69409319 11.7951961 11.7951961 +H 10.81987092 12.85277248 12.85277248 +H 10.3377283 11.27261496 11.27261496 +H 9.93658038 11.69793859 11.69793859 +H 11.84178823 10.33506631 10.33506631 +H 12.76166272 10.96565726 10.96565726 +""", +) + + +entry( + index = 12, + label = "NON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.02522,0.04985,-8.52594e-05,7.43493e-08,-2.51653e-11,-1023.39,28.5865], Tmin=(298.15,'K'), Tmax=(730.415,'K')), NASAPolynomial(coeffs=[6.08802,0.0108947,-5.25785e-06,1.32841e-09,-1.71762e-13,-2062.49,-3.496], Tmin=(730.415,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.10816,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137877,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.5309813628235287 [kcal/mol] +Sf298: 68.40288581419493 [cal/(mol-K)] +O 11.45964665 9.85063173 9.85063173 +O 12.79721028 11.56202091 11.56202091 +N 10.37264598 10.69230471 10.69230471 +N 12.87384601 10.4752931 10.4752931 +H 10.51176919 11.56640656 11.56640656 +H 10.41904198 10.92582805 10.92582805 +""", +) + + +entry( + index = 13, + label = "C=C(O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10839,0.0816435,-0.000103157,7.14529e-08,-2.01039e-11,-40452.2,42.5831], Tmin=(298.15,'K'), Tmax=(842.404,'K')), NASAPolynomial(coeffs=[5.51667,0.0359484,-2.18053e-05,7.08305e-09,-1.00408e-12,-42074.1,-2.20321], Tmin=(842.404,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-337.778,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.16309826363572 [kcal/mol] +Sf298: 78.52904290757064 [cal/(mol-K)] +O 11.93524344 13.1597111 13.1597111 +O 13.41000612 9.9486911 9.9486911 +C 14.57402584 12.0208536 12.0208536 +C 13.32423207 11.1564759 11.1564759 +C 11.98292384 11.83329177 11.83329177 +C 10.85062329 11.19463801 11.19463801 +H 14.69257228 12.44222414 12.44222414 +H 14.53679352 12.85099737 12.85099737 +H 15.44019447 11.398727 11.398727 +H 10.90022443 10.16426349 10.16426349 +H 9.8928999 11.69366254 11.69366254 +H 12.80965696 13.4585133 13.4585133 +""", +) + + +entry( + index = 14, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46376,0.0740134,-7.3188e-05,4.28975e-08,-1.07943e-11,4150.42,45.4927], Tmin=(298.15,'K'), Tmax=(901.693,'K')), NASAPolynomial(coeffs=[2.03402,0.0451888,-2.52378e-05,7.44593e-09,-9.65188e-13,2978.61,14.817], Tmin=(901.693,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(32.493,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.010027446399937 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 15, + label = "O=NNN=NC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89261,0.0731888,-0.000101962,7.70101e-08,-2.34025e-11,29438.4,38.9683], Tmin=(298.15,'K'), Tmax=(791.149,'K')), NASAPolynomial(coeffs=[5.99049,0.0282767,-1.68099e-05,5.25702e-09,-7.2892e-13,28032.8,-1.80654], Tmin=(791.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(244.174,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00241256,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.737551008210154 [kcal/mol] +Sf298: 80.2930005955239 [cal/(mol-K)] +O 15.89504726 12.04992544 12.04992544 +N 14.05078668 10.95296979 10.95296979 +N 12.00443961 11.75107068 11.75107068 +N 12.69050576 10.72409 10.72409 +N 14.68292486 12.17554644 12.17554644 +C 10.58029055 11.42983396 11.42983396 +H 10.23132416 11.81189433 11.81189433 +H 10.05107787 11.98175611 11.98175611 +H 10.37892381 10.35902906 10.35902906 +H 14.61593038 10.11370948 10.11370948 +""", +) + + +entry( + index = 16, + label = "CN=NC(C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9253,0.0872427,-8.96253e-05,5.49682e-08,-1.44733e-11,14392,48.5215], Tmin=(298.15,'K'), Tmax=(868.624,'K')), NASAPolynomial(coeffs=[2.69248,0.0521589,-2.90331e-05,8.45838e-09,-1.08573e-12,13068.8,12.8439], Tmin=(868.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(117.601,'kJ/mol'), Cp0=(0.000345156,'J/(mol*K)'), CpInf=(0.00396513,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.01195473554106 [kcal/mol] +Sf298: 85.32411304331254 [cal/(mol-K)] +N 12.88015294 11.69167265 11.69167265 +N 14.1156684 11.56830306 11.56830306 +C 12.1295765 11.8652562 11.8652562 +C 11.04320293 10.78550507 10.78550507 +C 11.53890379 13.27943255 13.27943255 +C 15.0405177 11.57070968 11.57070968 +H 12.75378451 11.75723462 11.75723462 +H 11.48354677 9.78671183 9.78671183 +H 10.43570771 10.88603992 10.88603992 +H 10.39529232 10.87732043 10.87732043 +H 10.9049325 13.43947517 13.43947517 +H 12.32704191 14.03576442 14.03576442 +H 10.93625572 13.42031198 13.42031198 +H 15.6721191 12.45527419 12.45527419 +H 15.68328032 10.6981594 10.6981594 +H 14.59884135 11.56417414 11.56417414 +""", +) + + +entry( + index = 17, + label = "OCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.30139,0.0574568,-8.23805e-05,6.32198e-08,-1.92974e-11,-40537.8,34.5205], Tmin=(298.15,'K'), Tmax=(794.052,'K')), NASAPolynomial(coeffs=[5.17056,0.0198166,-1.12751e-05,3.52047e-09,-5.01317e-13,-41724.4,0.195884], Tmin=(794.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-337.531,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189591,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.0645190460893 [kcal/mol] +Sf298: 70.33358130746983 [cal/(mol-K)] +O 12.61179277 10.86808279 10.86808279 +O 10.37391301 10.81269993 10.81269993 +O 13.91165337 11.13307297 11.13307297 +C 11.60583832 11.04787993 11.04787993 +H 11.60958302 12.08404988 12.08404988 +H 11.82087752 10.35950784 10.35950784 +H 10.30179308 9.8699294 9.8699294 +H 14.32070009 10.2553787 10.2553787 +""", +) + + +entry( + index = 18, + label = "CCCC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.59993,0.0690804,-5.95151e-05,3.01395e-08,-6.70026e-12,-367.849,45.9598], Tmin=(298.15,'K'), Tmax=(978.658,'K')), NASAPolynomial(coeffs=[0.660583,0.0475739,-2.65432e-05,7.67299e-09,-9.59653e-13,-1397.23,20.6957], Tmin=(978.658,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-5.37122,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.7089165160510937 [kcal/mol] +Sf298: 75.41374166174346 [cal/(mol-K)] +N 15.57016593 11.42001618 11.42001618 +C 12.04083106 11.31955769 11.31955769 +C 13.13185746 11.92854652 11.92854652 +C 10.75799222 12.15238309 12.15238309 +C 14.38460973 11.09527622 11.09527622 +H 11.82090011 10.29965199 10.29965199 +H 12.42684911 11.23354648 11.23354648 +H 13.37636771 12.94079487 12.94079487 +H 12.73414915 12.01319095 12.01319095 +H 9.99388746 11.70267606 11.70267606 +H 10.34410875 12.23984383 12.23984383 +H 10.94903361 13.16386634 13.16386634 +H 14.25031259 10.07538796 10.07538796 +H 15.59701763 12.38961739 12.38961739 +""", +) + + +entry( + index = 19, + label = "OC(=O)OC=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50796,0.0695925,-9.28398e-05,6.47115e-08,-1.80358e-11,-65268.5,41.2564], Tmin=(298.15,'K'), Tmax=(852.564,'K')), NASAPolynomial(coeffs=[5.50956,0.0272848,-1.84036e-05,6.50581e-09,-9.67987e-13,-66806.1,-0.809607], Tmin=(852.564,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-543.896,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00215396,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.02948805797591 [kcal/mol] +Sf298: 76.3539073391589 [cal/(mol-K)] +O 12.48599441 10.11466957 10.11466957 +O 14.61535131 10.5859789 10.5859789 +O 13.35890059 10.73375168 10.73375168 +N 10.83399245 11.56944916 11.56944916 +C 13.47099501 10.53450926 10.53450926 +C 11.16288598 10.47175942 10.47175942 +H 10.52778532 9.68482564 9.68482564 +H 15.32568835 10.79152588 10.79152588 +H 9.82030645 11.65970913 11.65970913 +""", +) + + +entry( + index = 20, + label = "C=C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.14496,0.0881961,-9.03977e-05,5.46147e-08,-1.4084e-11,9754.28,48.0326], Tmin=(298.15,'K'), Tmax=(885.954,'K')), NASAPolynomial(coeffs=[2.82039,0.0522261,-2.94849e-05,8.76953e-09,-1.14475e-12,8343.18,10.5705], Tmin=(885.954,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.8665,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.7352372012886 [kcal/mol] +Sf298: 82.35750622558338 [cal/(mol-K)] +C 12.02032264 11.96525639 11.96525639 +C 10.99941034 10.94593964 10.94593964 +C 11.34663724 13.01670581 13.01670581 +C 13.12930241 11.25308702 11.25308702 +C 15.64919997 11.33700321 11.33700321 +C 14.39177501 11.27200372 11.27200372 +H 12.47240823 12.48110815 12.48110815 +H 11.47523578 10.23029377 10.23029377 +H 10.1975419 11.45014367 11.45014367 +H 10.54646207 10.38466548 10.38466548 +H 10.91295608 12.54926894 12.54926894 +H 12.06709686 13.76744544 13.76744544 +H 10.54393368 13.52702168 13.52702168 +H 12.8255027 10.68912845 10.68912845 +H 16.29932143 12.11785658 12.11785658 +H 16.09361527 10.61551496 10.61551496 +""", +) + + +entry( + index = 21, + label = "COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64389,0.0655092,-6.27455e-05,3.72326e-08,-9.79066e-12,-42248.2,42.5343], Tmin=(298.15,'K'), Tmax=(854.493,'K')), NASAPolynomial(coeffs=[1.15754,0.0430335,-2.3292e-05,6.45205e-09,-7.8535e-13,-43068.8,20.1251], Tmin=(854.493,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-352.78,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.003188,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.29663749192112 [kcal/mol] +Sf298: 77.14258846339033 [cal/(mol-K)] +O 13.83042329 11.39694925 11.39694925 +O 11.84745004 12.05759406 12.05759406 +C 12.56104716 10.97693458 10.97693458 +C 14.7081413 11.67580199 11.67580199 +C 10.55650166 11.65791359 11.65791359 +H 12.61604893 10.13765261 10.13765261 +H 12.05216099 10.6508797 10.6508797 +H 14.76321949 10.81386369 10.81386369 +H 14.37503904 12.55387174 12.55387174 +H 15.68990993 11.86270844 11.86270844 +H 10.62092325 10.8647857 10.8647857 +H 9.93434383 11.29778329 11.29778329 +H 10.08932289 12.53681198 12.53681198 +""", +) + + +entry( + index = 22, + label = "OON=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01879,0.047295,-8.22143e-05,7.00905e-08,-2.30612e-11,-15046.9,28.0213], Tmin=(298.15,'K'), Tmax=(748.837,'K')), NASAPolynomial(coeffs=[6.14385,0.00903704,-5.58394e-06,1.87275e-09,-2.87981e-13,-16119.7,-4.46305], Tmin=(748.837,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.75,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.519568535782273 [kcal/mol] +Sf298: 66.04157455590276 [cal/(mol-K)] +O 11.21086591 9.64246277 9.64246277 +O 10.0695508 10.50485852 10.50485852 +O 12.40475629 11.41009265 11.41009265 +N 12.48013813 10.26744996 10.26744996 +H 10.51277294 11.34519043 11.34519043 +""", +) + + +entry( + index = 23, + label = "CONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69835,0.0632342,-8.57253e-05,6.33743e-08,-1.89003e-11,-703.627,37.0197], Tmin=(298.15,'K'), Tmax=(803.874,'K')), NASAPolynomial(coeffs=[4.91946,0.0253284,-1.49938e-05,4.71489e-09,-6.57428e-13,-1928.37,1.93131], Tmin=(803.874,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.53342,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215391,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.311260754540704 [kcal/mol] +Sf298: 73.93627683888752 [cal/(mol-K)] +O 11.91344169 11.92379013 11.92379013 +O 14.02963189 10.43557071 10.43557071 +N 12.84690723 12.27239513 12.27239513 +N 13.99799567 11.57060715 11.57060715 +C 10.90134187 11.02416351 11.02416351 +H 10.373454 11.49158401 11.49158401 +H 11.34666735 10.07764603 10.07764603 +H 10.22146228 10.87136559 10.87136559 +H 12.99078681 13.27709687 13.27709687 +""", +) + + +entry( + index = 24, + label = "COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04327,0.0694434,-6.95313e-05,4.14188e-08,-1.06296e-11,-45408.6,44.1447], Tmin=(298.15,'K'), Tmax=(884.21,'K')), NASAPolynomial(coeffs=[1.9024,0.042546,-2.39012e-05,7.01475e-09,-9.02191e-13,-46460.1,16.192], Tmin=(884.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-379.305,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00318813,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.56981651199442 [kcal/mol] +Sf298: 77.62227831377064 [cal/(mol-K)] +O 13.15325966 12.03365788 12.03365788 +O 10.35991053 11.46511199 11.46511199 +C 12.49627175 10.91857299 10.91857299 +C 11.03304752 11.27687997 11.27687997 +C 14.51555225 11.76501002 11.76501002 +H 12.95024655 10.69496595 10.69496595 +H 12.59395085 10.02986627 10.02986627 +H 10.51810192 10.45634407 10.45634407 +H 10.95114024 12.17586766 12.17586766 +H 15.09503483 11.51567 11.51567 +H 14.59932335 10.93639077 10.93639077 +H 14.92163315 12.67110772 12.67110772 +H 10.84839084 12.14609688 12.14609688 +""", +) + + +entry( + index = 25, + label = "C=CC(=C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12289,0.0706906,-8.25091e-05,5.27808e-08,-1.3794e-11,-12991.6,41.9562], Tmin=(298.15,'K'), Tmax=(893.922,'K')), NASAPolynomial(coeffs=[4.0422,0.0341555,-2.12049e-05,7.06277e-09,-1.00852e-12,-14451.5,3.47975], Tmin=(893.922,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.27355379980066 [kcal/mol] +Sf298: 72.15217790209945 [cal/(mol-K)] +O 11.84525953 11.08314789 11.08314789 +C 12.00175819 10.59373402 10.59373402 +C 13.34736996 10.34337351 10.34337351 +C 10.90254127 10.35753406 10.35753406 +C 14.50355576 10.47682352 10.47682352 +H 13.37345866 10.01606136 10.01606136 +H 15.44944042 10.27196164 10.27196164 +H 14.56648973 10.79173849 10.79173849 +H 10.99440042 9.9533922 9.9533922 +H 9.91452453 10.55723149 10.55723149 +H 12.70948955 11.30040431 11.30040431 +""", +) + + +entry( + index = 26, + label = "CC(=C)CN", + molecule = """ +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.53712,0.0750788,-7.5186e-05,4.43314e-08,-1.1165e-11,2351.59,44.7379], Tmin=(298.15,'K'), Tmax=(903.419,'K')), NASAPolynomial(coeffs=[2.24125,0.0450665,-2.53545e-05,7.55863e-09,-9.88891e-13,1126.86,12.7247], Tmin=(903.419,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.5009,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.456202215988723 [kcal/mol] +Sf298: 76.09728758305063 [cal/(mol-K)] +N 14.41511865 12.39895218 12.39895218 +C 13.32216833 11.4342792 11.4342792 +C 10.86984536 10.92980773 10.92980773 +C 11.96242924 11.96787663 11.96787663 +C 11.73636831 13.25217106 13.25217106 +H 13.48175079 10.48785345 10.48785345 +H 13.28531559 11.15737523 11.15737523 +H 9.89241827 11.37965152 11.37965152 +H 10.82629769 10.38011293 10.38011293 +H 11.05271111 10.18689502 10.18689502 +H 14.54855492 12.60360705 12.60360705 +H 15.28359264 11.9949705 11.9949705 +H 10.74328238 13.59492504 13.59492504 +H 12.5236349 13.99244202 13.99244202 +""", +) + + +entry( + index = 27, + label = "N=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.841544,0.0551395,-9.96878e-05,8.91426e-08,-3.06367e-11,1998.76,26.2729], Tmin=(298.15,'K'), Tmax=(722.407,'K')), NASAPolynomial(coeffs=[7.46672,0.00913684,-4.16944e-06,9.9548e-10,-1.32402e-13,798.357,-11.1082], Tmin=(722.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.3067,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.912036060433311 [kcal/mol] +Sf298: 67.98183287064153 [cal/(mol-K)] +O 15.49015531 10.34878613 10.34878613 +N 10.56325353 9.99508401 9.99508401 +C 11.7721979 10.12014501 10.12014501 +C 13.05225685 10.10181023 10.10181023 +C 14.31819155 10.23402425 10.23402425 +H 9.86350975 10.63564256 10.63564256 +""", +) + + +entry( + index = 28, + label = "N=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95428,0.0541365,-7.97348e-05,6.19472e-08,-1.91364e-11,9727.9,33.0763], Tmin=(298.15,'K'), Tmax=(783.332,'K')), NASAPolynomial(coeffs=[5.0553,0.0183395,-1.11811e-05,3.59816e-09,-5.1266e-13,8629.84,0.971505], Tmin=(783.332,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(80.6118,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163745,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.777942038783074 [kcal/mol] +Sf298: 69.63888893882316 [cal/(mol-K)] +O 9.68098284 10.46408077 10.46408077 +N 13.04666892 10.41000202 10.41000202 +N 14.2008968 10.93859666 10.93859666 +C 12.03698034 11.28913288 11.28913288 +C 10.78337193 10.83450724 10.83450724 +H 12.23017301 12.31875647 12.31875647 +H 14.84345064 10.195028 10.195028 +""", +) + + +entry( + index = 29, + label = "CC(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61419,0.086466,-0.000100715,6.6604e-08,-1.82422e-11,-71093.2,47.0226], Tmin=(298.15,'K'), Tmax=(854.994,'K')), NASAPolynomial(coeffs=[4.55606,0.0435626,-2.54426e-05,7.9101e-09,-1.07964e-12,-72661.3,4.2183], Tmin=(854.994,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-592.879,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00344639,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.9015017517383 [kcal/mol] +Sf298: 84.61837067896384 [cal/(mol-K)] +O 12.77161369 11.24136903 11.24136903 +O 11.36896261 13.0527517 13.0527517 +O 15.07470392 11.1166433 11.1166433 +C 11.61294934 11.756961 11.756961 +C 10.47598197 10.7840237 10.7840237 +C 13.98257637 11.95859287 11.95859287 +H 11.77901372 11.89318953 11.89318953 +H 10.34013155 10.66761487 10.66761487 +H 9.54867324 11.15969869 11.15969869 +H 10.70192162 9.81169424 9.81169424 +H 14.09729278 12.81196112 12.81196112 +H 13.93522673 12.29837789 12.29837789 +H 14.99337396 10.34467997 10.34467997 +H 10.64216632 13.47312741 13.47312741 +""", +) + + +entry( + index = 30, + label = "NCC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37874,0.0729362,-8.14033e-05,5.06506e-08,-1.29927e-11,-18703.9,43.5162], Tmin=(298.15,'K'), Tmax=(904.91,'K')), NASAPolynomial(coeffs=[3.64117,0.0374853,-2.26385e-05,7.35689e-09,-1.03181e-12,-20155.4,5.62618], Tmin=(904.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-157.465,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292971,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.5666554331254 [kcal/mol] +Sf298: 73.74879983092984 [cal/(mol-K)] +O 11.5288618 12.87476085 12.87476085 +N 14.08306905 12.18173064 12.18173064 +C 13.02102363 11.59802964 11.59802964 +C 11.6884669 11.70929867 11.70929867 +C 10.70968805 10.80063308 10.80063308 +H 13.19451124 10.5580407 10.5580407 +H 12.98103915 12.20074112 12.20074112 +H 14.36402064 11.53181733 11.53181733 +H 14.90712832 12.39957709 12.39957709 +H 9.75672368 10.95513948 10.95513948 +H 10.8574932 9.89854664 9.89854664 +H 12.42284718 13.25982282 13.25982282 +""", +) + + +entry( + index = 31, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.132739,0.0246791,-2.26576e-05,1.24174e-08,-3.06591e-12,-5026.37,-0.555486], Tmin=(298.15,'K'), Tmax=(826.176,'K')), NASAPolynomial(coeffs=[1.03173,0.0190415,-1.24221e-05,4.15836e-09,-5.66802e-13,-5218.78,-5.95104], Tmin=(826.176,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.42,'kJ/mol'), Cp0=(7.9304e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.240839807547841 [kcal/mol] +Sf298: 10.214480877657703 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01720083 1.64478893 12.62979692 +Pt 2.84811024 1.64477652 12.62994765 +Pt 5.66233148 1.64285921 12.61702717 +Pt 1.41544965 4.08477369 12.59096081 +Pt 4.25364958 4.08299419 12.61725475 +Pt 7.07108033 4.08304162 12.61711361 +Pt 2.83300752 6.5398964 12.59093564 +Pt 5.6623491 6.51907428 12.63005537 +Pt 8.49164665 6.53990439 12.59091534 +Pt -0.00070669 0.00045444 14.93244714 +Pt 2.83119808 0.00046927 14.93251731 +Pt 5.66213339 -0.02418483 14.91178906 +Pt 1.41527902 2.45313274 14.93255683 +Pt 4.16765788 2.40711504 15.03249655 +Pt 7.15642385 2.40723673 15.0319275 +Pt 2.80932647 4.91705415 14.91211357 +Pt 5.66212368 4.99588412 15.03295202 +Pt 8.51491939 4.91704824 14.91194466 +N 5.662465 3.26942451 16.09863203 +C 5.66322941 3.26809936 17.56880875 +H 6.55634179 3.78328111 17.93012663 +H 4.77046691 3.78273762 17.9315114 +H 5.6639626 2.23656992 17.92875923 +""", +) + + +entry( + index = 32, + label = "C=CCOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.11417,0.0822163,-8.55985e-05,5.03189e-08,-1.2399e-11,-7509.75,47.9938], Tmin=(298.15,'K'), Tmax=(925.202,'K')), NASAPolynomial(coeffs=[3.08078,0.0467868,-2.81583e-05,8.93002e-09,-1.21537e-12,-9026.16,9.09495], Tmin=(925.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-64.8204,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.012477938080421 [kcal/mol] +Sf298: 79.44263520185515 [cal/(mol-K)] +O 12.18573795 12.1037403 12.1037403 +C 13.52689219 12.58318959 12.58318959 +C 14.52219242 11.46242372 11.46242372 +C 11.48273675 11.68308534 11.68308534 +C 15.61096032 11.37525468 11.37525468 +C 10.26752941 11.13936523 11.13936523 +H 13.51907655 13.17837147 13.17837147 +H 13.76262919 13.24549376 13.24549376 +H 14.31514869 10.6962153 10.6962153 +H 11.96928268 11.84569759 11.84569759 +H 9.79278406 10.97517449 10.97517449 +H 9.74195163 10.85098017 10.85098017 +H 16.31787388 10.56155741 10.56155741 +H 15.83323244 12.12458731 12.12458731 +""", +) + + +entry( + index = 33, + label = "C=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0162,0.0753509,-9.82274e-05,6.71154e-08,-1.83458e-11,-69325.6,41.7239], Tmin=(298.15,'K'), Tmax=(867.449,'K')), NASAPolynomial(coeffs=[5.76432,0.0302501,-2.02378e-05,7.17677e-09,-1.07124e-12,-71022.4,-4.07056], Tmin=(867.449,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-577.929,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241267,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -134.96998569828276 [kcal/mol] +Sf298: 74.50466686974282 [cal/(mol-K)] +O 11.28086984 13.23817377 13.23817377 +O 13.36877869 10.55565685 10.55565685 +O 13.65209701 12.80835046 12.80835046 +C 11.63416716 11.94537099 11.94537099 +C 12.97036753 11.82438162 11.82438162 +C 10.83818282 10.91485726 10.91485726 +H 9.88702396 11.08990746 11.08990746 +H 11.14139802 9.90260831 9.90260831 +H 14.24957009 10.6255735 10.6255735 +H 12.01542259 13.7993985 13.7993985 +""", +) + + +entry( + index = 34, + label = "C=CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.23235,0.0663587,-6.5544e-05,3.7023e-08,-8.87041e-12,12070.4,43.9955], Tmin=(298.15,'K'), Tmax=(940.645,'K')), NASAPolynomial(coeffs=[1.94959,0.0400703,-2.36225e-05,7.31134e-09,-9.73686e-13,10907.5,14.5495], Tmin=(940.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.332,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.32314984629912 [kcal/mol] +Sf298: 73.64011068212238 [cal/(mol-K)] +N 15.33688012 11.37191468 11.37191468 +C 13.39215166 11.64704968 11.64704968 +C 11.98423839 11.23455904 11.23455904 +C 14.4234867 10.88802603 10.88802603 +C 11.03971293 12.04855851 12.04855851 +H 13.58050028 11.42174448 11.42174448 +H 13.52612684 12.72302426 12.72302426 +H 11.74984759 10.18277482 10.18277482 +H 14.36487615 9.79658591 9.79658591 +H 10.04494129 11.68632637 11.68632637 +H 11.22192931 13.1062192 13.1062192 +H 15.30036329 12.39725938 12.39725938 +""", +) + + +entry( + index = 35, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4832,0.0854447,-8.08691e-05,4.45121e-08,-1.05268e-11,2305.68,49.0658], Tmin=(298.15,'K'), Tmax=(944.401,'K')), NASAPolynomial(coeffs=[1.92691,0.054062,-3.10283e-05,9.33189e-09,-1.21475e-12,905.929,13.7395], Tmin=(944.401,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.5225,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396357,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.621028662485867 [kcal/mol] +Sf298: 79.6297032100688 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 36, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82211,0.0858491,-9.28037e-05,5.84862e-08,-1.55414e-11,-24973,47.6426], Tmin=(298.15,'K'), Tmax=(869.924,'K')), NASAPolynomial(coeffs=[3.45794,0.0477772,-2.71577e-05,8.1792e-09,-1.08434e-12,-26413.6,8.84985], Tmin=(869.924,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.633,'kJ/mol'), Cp0=(0.000344873,'J/(mol*K)'), CpInf=(0.00370582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.31926049822209 [kcal/mol] +Sf298: 83.69761295323629 [cal/(mol-K)] +O 13.14128876 13.17485023 13.17485023 +N 10.50610115 11.14286449 11.14286449 +C 13.33268674 10.82935169 10.82935169 +C 11.24196552 12.31321012 12.31321012 +C 14.23951988 10.67585056 10.67585056 +C 12.62134949 12.17467187 12.17467187 +H 12.61279222 10.0084035 10.0084035 +H 13.93896337 10.80402812 10.80402812 +H 11.38819735 12.99919 12.99919 +H 10.61477637 12.85791349 12.85791349 +H 13.66985804 10.7614054 10.7614054 +H 14.73005386 9.70122776 9.70122776 +H 15.00745392 11.45101866 11.45101866 +H 10.28150569 10.50853627 10.50853627 +H 11.02134721 10.61892968 10.61892968 +""", +) + + +entry( + index = 37, + label = "NNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55783,0.0709897,-8.90076e-05,6.20856e-08,-1.76247e-11,33504,40.2427], Tmin=(298.15,'K'), Tmax=(837.658,'K')), NASAPolynomial(coeffs=[4.71751,0.0314644,-1.82137e-05,5.7305e-09,-8.01743e-13,32117.9,1.78671], Tmin=(837.658,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(277.329,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267217,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.40275944864821 [kcal/mol] +Sf298: 74.89600074638444 [cal/(mol-K)] +N 14.13279663 11.52134704 11.52134704 +N 15.38451321 11.88716299 11.88716299 +C 13.11444385 11.04180342 11.04180342 +C 10.6278674 11.85995092 11.85995092 +C 11.86850113 11.45921379 11.45921379 +H 13.81200132 12.31146749 12.31146749 +H 13.42813164 10.2312285 10.2312285 +H 15.94201273 11.04236221 11.04236221 +H 15.22885346 12.25159562 12.25159562 +H 9.93577064 11.42623996 11.42623996 +H 10.22748478 12.6401146 12.6401146 +""", +) + + +entry( + index = 38, + label = "N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0179883,0.0227457,-4.199e-05,4.41986e-08,-1.79526e-11,23422.3,21.8131], Tmin=(298.15,'K'), Tmax=(679.562,'K')), NASAPolynomial(coeffs=[2.54108,0.0057327,-1.32954e-07,-1.08669e-09,2.60507e-13,23119.6,10.7869], Tmin=(679.562,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.235,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.96169803704732 [kcal/mol] +Sf298: 53.61258420720638 [cal/(mol-K)] +N 10.53733499 9.95073892 9.95073892 +N 11.77426175 9.94396672 9.94396672 +H 10.16679671 10.89683177 10.89683177 +H 12.20480232 10.88604127 10.88604127 +""", +) + + +entry( + index = 39, + label = "N=C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.20597,0.0473591,-7.73701e-05,6.55539e-08,-2.17135e-11,36216.2,28.4552], Tmin=(298.15,'K'), Tmax=(743.008,'K')), NASAPolynomial(coeffs=[5.3436,0.0121002,-6.19054e-06,1.68934e-09,-2.25567e-13,35242.9,-1.19729], Tmin=(743.008,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(301.308,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 74.31389291965826 [kcal/mol] +Sf298: 65.17596963593775 [cal/(mol-K)] +N 14.40587717 10.14746926 10.14746926 +N 10.82933228 10.44043695 10.44043695 +C 13.27367233 10.35329508 10.35329508 +C 11.96553383 10.25151128 10.25151128 +H 15.1654013 10.53339012 10.53339012 +H 10.07718998 10.04865286 10.04865286 +""", +) + + +entry( + index = 40, + label = "CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83825,0.0696916,-7.20426e-05,4.48598e-08,-1.20206e-11,-30413.9,42.7989], Tmin=(298.15,'K'), Tmax=(855.92,'K')), NASAPolynomial(coeffs=[2.16378,0.0416384,-2.2873e-05,6.55714e-09,-8.31589e-13,-31441.2,14.7772], Tmin=(855.92,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.434,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.0031885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.66066157362606 [kcal/mol] +Sf298: 77.2494047333496 [cal/(mol-K)] +O 13.19827115 12.65505782 12.65505782 +C 11.94424092 10.99003078 10.99003078 +C 11.16644256 11.24797532 11.24797532 +C 14.20758765 11.9456778 11.9456778 +C 13.12305622 11.93230786 11.93230786 +H 12.33667669 9.96548183 9.96548183 +H 11.28828839 11.08749547 11.08749547 +H 10.3213211 10.56131492 10.56131492 +H 11.78931597 11.10423786 11.10423786 +H 10.77388336 12.26676504 12.26676504 +H 15.13890716 12.30925649 12.30925649 +H 13.91036956 12.6344377 12.6344377 +H 14.35416516 10.96425817 10.96425817 +""", +) + + +entry( + index = 41, + label = "CCOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31451,0.0725048,-7.04e-05,4.10425e-08,-1.03757e-11,-25598.4,45.3027], Tmin=(298.15,'K'), Tmax=(893.27,'K')), NASAPolynomial(coeffs=[1.70152,0.0455653,-2.51622e-05,7.28025e-09,-9.26541e-13,-26673.2,16.9579], Tmin=(893.27,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-214.76,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00344755,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.109787743312104 [kcal/mol] +Sf298: 78.58343229058104 [cal/(mol-K)] +O 12.38109211 10.9542658 10.9542658 +N 9.99624289 10.99970807 10.99970807 +C 13.58653675 11.72550363 11.72550363 +C 11.19428028 11.77151857 11.77151857 +C 14.77446701 10.78210812 10.78210812 +H 13.63336832 12.35210189 12.35210189 +H 13.59380455 12.40269615 12.40269615 +H 15.70480437 11.35391335 11.35391335 +H 14.78425307 10.13285101 10.13285101 +H 14.73742975 10.15602221 10.15602221 +H 11.21142179 12.54307281 12.54307281 +H 11.20079609 12.26461326 12.26461326 +H 9.94975959 10.27178474 10.27178474 +H 9.95030207 10.55357568 10.55357568 +""", +) + + +entry( + index = 42, + label = "CCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93399,0.0626716,-5.62782e-05,3.07048e-08,-7.37912e-12,-6219.23,42.3764], Tmin=(298.15,'K'), Tmax=(923.617,'K')), NASAPolynomial(coeffs=[0.862283,0.0419027,-2.2553e-05,6.3652e-09,-7.91882e-13,-7105.33,19.6176], Tmin=(923.617,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318829,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.031780780429594 [kcal/mol] +Sf298: 72.3296432507972 [cal/(mol-K)] +N 13.87174908 11.15542416 11.15542416 +C 11.74606536 11.23198678 11.23198678 +C 13.14240963 11.78934898 11.78934898 +C 10.71650287 11.42284793 11.42284793 +H 11.83704952 10.16598767 10.16598767 +H 11.3867755 11.72635742 11.72635742 +H 13.05896074 12.85652697 12.85652697 +H 13.77598279 11.71350765 11.71350765 +H 11.02221051 10.92203863 10.92203863 +H 9.74314676 11.01491442 11.01491442 +H 10.57973742 12.48426925 12.48426925 +H 13.36134994 11.25260232 11.25260232 +H 13.97302872 10.15774075 10.15774075 +""", +) + + +entry( + index = 43, + label = "ONOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38855,0.0745222,-0.000106571,7.81552e-08,-2.26452e-11,-63577.1,40.2157], Tmin=(298.15,'K'), Tmax=(829.89,'K')), NASAPolynomial(coeffs=[6.91413,0.024862,-1.68074e-05,6.04345e-09,-9.2098e-13,-65287,-7.56721], Tmin=(829.89,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-529.578,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.0021545,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -123.3549464435779 [kcal/mol] +Sf298: 77.56325081804046 [cal/(mol-K)] +O 11.95149603 10.9799637 10.9799637 +O 14.08854855 11.3746413 11.3746413 +O 10.07545136 11.83833108 11.83833108 +O 13.12878637 11.14636633 11.14636633 +N 10.76012318 10.63757617 10.63757617 +C 13.06018036 11.16326201 11.16326201 +H 10.22780505 10.1814651 10.1814651 +H 14.87614272 11.50229547 11.50229547 +H 9.82279171 12.25330524 12.25330524 +""", +) + + +entry( + index = 44, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44815,0.0766366,-8.7543e-05,5.52734e-08,-1.43761e-11,-49104.7,44.073], Tmin=(298.15,'K'), Tmax=(892.536,'K')), NASAPolynomial(coeffs=[3.96903,0.0389131,-2.4143e-05,7.91647e-09,-1.11106e-12,-50607.2,4.4222], Tmin=(892.536,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-410.186,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292949,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.7847496102019 [kcal/mol] +Sf298: 75.79481384017375 [cal/(mol-K)] +O 13.42480932 10.22301472 10.22301472 +O 14.09024564 12.35110231 12.35110231 +C 10.76547517 10.79939296 10.79939296 +C 11.73982755 11.90011123 11.90011123 +C 13.18926334 11.56724949 11.56724949 +C 11.38242922 13.18240542 13.18240542 +H 11.03724982 10.30159931 10.30159931 +H 10.76291158 10.03036928 10.03036928 +H 9.75665108 11.19994962 11.19994962 +H 12.11821068 13.94144117 13.94144117 +H 10.35038477 13.49173252 13.49173252 +H 14.38265119 10.10314987 10.10314987 +""", +) + + +entry( + index = 45, + label = "1Ou0p2c0{2,D}{5,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.63487,0.00230537,1.06937e-05,-1.24651e-08,4.23651e-12,-21624.9,-7.53227], Tmin=(298.15,'K'), Tmax=(808.518,'K')), NASAPolynomial(coeffs=[1.72462,0.0117562,-6.84036e-06,1.99306e-09,-2.34165e-13,-21316,1.27751], Tmin=(808.518,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.082,'kJ/mol'), Cp0=(8.31456,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.474621162349486 [kcal/mol] +Sf298: 28.29015074367763 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00645528 1.63035115 12.60717763 +Pt 2.83029217 1.62734707 12.5943118 +Pt 5.66631085 1.6309934 12.60609409 +Pt 1.41389386 4.07992588 12.5975562 +Pt 4.2455893 4.0795541 12.59854061 +Pt 7.07655645 4.07590065 12.608564 +Pt 2.82957205 6.53127123 12.59983507 +Pt 5.66151208 6.53266138 12.5935469 +Pt 8.49154283 6.5339474 12.59255195 +Pt 0.00157923 -0.02186743 14.92645638 +Pt 2.82842694 -0.01495756 14.92581959 +Pt 5.65567637 -0.02192475 14.92535022 +Pt 1.42091651 2.43920769 14.9257275 +Pt 4.23633345 2.43880039 14.92649783 +Pt 7.07396908 2.43203041 14.95200667 +Pt 2.82921537 4.88912187 14.92928587 +Pt 5.65378401 4.89622054 14.92341012 +Pt 8.49896908 4.89785215 14.92053564 +O 7.03500476 2.39526552 17.61545425 +C 7.37488373 3.38075156 18.24397402 +H 7.70657472 4.30598434 17.7417872 +H 7.35783024 3.37826793 19.3477069 + + The two lowest frequencies, 38.1 and 98.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 46, + label = "C=CCC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.62057,0.0847165,-7.7888e-05,4.13047e-08,-9.41765e-12,6424.07,50.3557], Tmin=(298.15,'K'), Tmax=(971.331,'K')), NASAPolynomial(coeffs=[1.66795,0.0547025,-3.15391e-05,9.49402e-09,-1.23043e-12,5008.13,15.4047], Tmin=(971.331,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(50.6044,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396383,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.700251195337897 [kcal/mol] +Sf298: 80.41776921122846 [cal/(mol-K)] +C 13.97586139 10.71966342 10.71966342 +C 10.90997199 13.05959196 13.05959196 +C 12.93608741 11.80181721 11.80181721 +C 11.95056026 11.98020553 11.98020553 +C 15.39556437 11.1969204 11.1969204 +C 15.77064473 12.42654463 12.42654463 +H 13.72502123 10.01524901 10.01524901 +H 13.95137605 10.12627856 10.12627856 +H 9.90087378 12.63512348 12.63512348 +H 11.02703606 13.67369305 13.67369305 +H 10.96397216 13.71712407 13.71712407 +H 13.01830831 12.48325844 12.48325844 +H 11.88053025 11.30092373 11.30092373 +H 16.16204989 10.43933497 10.43933497 +H 15.0546317 13.22348594 13.22348594 +H 16.81656678 12.67394328 12.67394328 +""", +) + + +entry( + index = 47, + label = "C=C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12541,0.0831794,-9.71504e-05,6.63414e-08,-1.89262e-11,21478.6,43.0102], Tmin=(298.15,'K'), Tmax=(824.574,'K')), NASAPolynomial(coeffs=[4.20876,0.0427485,-2.35985e-05,6.87214e-09,-8.95074e-13,20104.2,4.41054], Tmin=(824.574,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(177.152,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034471,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.11807146934372 [kcal/mol] +Sf298: 80.53946744548371 [cal/(mol-K)] +C 11.03357006 10.77952759 10.77952759 +C 11.40406062 13.1352723 13.1352723 +C 12.0034944 11.87013655 11.87013655 +C 15.87883566 11.47483539 11.47483539 +C 13.31595416 11.73209168 11.73209168 +C 14.57055596 11.61473642 11.61473642 +H 10.34083218 11.14021253 11.14021253 +H 11.54402377 9.89501294 9.89501294 +H 10.42135823 10.4912302 10.4912302 +H 12.17042297 13.86135628 13.86135628 +H 10.7240011 13.59196051 13.59196051 +H 10.80648262 12.91174645 12.91174645 +H 16.31384836 10.56450764 10.56450764 +H 16.56274159 12.26704962 12.26704962 +""", +) + + +entry( + index = 48, + label = "CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.02532,0.0358661,-5.30773e-05,4.56419e-08,-1.57853e-11,5403.75,27.3524], Tmin=(298.15,'K'), Tmax=(711.422,'K')), NASAPolynomial(coeffs=[3.00347,0.0132121,-5.30824e-06,8.7416e-10,-5.21089e-14,4830.57,9.2879], Tmin=(711.422,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.951,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013787,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.529534194235504 [kcal/mol] +Sf298: 60.04125858600818 [cal/(mol-K)] +N 13.11780735 10.4313343 10.4313343 +C 10.54386313 10.68756421 10.68756421 +C 11.97650278 10.55153446 10.55153446 +H 9.99329865 10.02258785 10.02258785 +H 10.3042333 10.42470717 10.42470717 +H 10.22714208 11.71435424 11.71435424 +""", +) + + +entry( + index = 49, + label = "CCC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.18354,0.0915218,-0.000101516,6.39278e-08,-1.68114e-11,-77047.6,50.0035], Tmin=(298.15,'K'), Tmax=(879.037,'K')), NASAPolynomial(coeffs=[4.10198,0.049267,-2.94092e-05,9.23927e-09,-1.2572e-12,-78680,6.40374], Tmin=(879.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-642.774,'kJ/mol'), Cp0=(0.000344881,'J/(mol*K)'), CpInf=(0.00370551,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.64841955904888 [kcal/mol] +Sf298: 86.9782612636734 [cal/(mol-K)] +O 13.55994891 10.94510715 10.94510715 +O 15.31357345 12.16983588 12.16983588 +O 12.97762072 10.15591435 10.15591435 +C 11.2374983 10.73329297 10.73329297 +C 10.83257917 12.21734238 12.21734238 +C 14.96063466 10.96110524 10.96110524 +C 12.65675691 10.56007605 10.56007605 +H 11.14777155 10.29701113 10.29701113 +H 10.59209969 10.18030099 10.18030099 +H 9.78782108 12.31230267 12.31230267 +H 10.9441285 12.67418801 12.67418801 +H 11.44570711 12.77361528 12.77361528 +H 15.15051584 10.17117073 10.17117073 +H 15.49051826 10.79877894 10.79877894 +H 15.27508524 12.87694628 12.87694628 +""", +) + + +entry( + index = 50, + label = "C=C(O)OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95609,0.0857081,-9.58819e-05,6.03928e-08,-1.5778e-11,-42161.9,46.8012], Tmin=(298.15,'K'), Tmax=(887.896,'K')), NASAPolynomial(coeffs=[4.11157,0.0448534,-2.68547e-05,8.55872e-09,-1.1817e-12,-43772,4.1342], Tmin=(887.896,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-352.671,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344674,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.61570429612865 [kcal/mol] +Sf298: 80.1862247081111 [cal/(mol-K)] +O 13.19412839 11.9133663 11.9133663 +O 11.40226121 10.52925572 10.52925572 +C 13.98122699 10.75460931 10.75460931 +C 15.43401788 11.18810908 11.18810908 +C 11.84386748 11.81970672 11.81970672 +C 11.05654773 12.8976695 12.8976695 +H 13.64904796 10.42435206 10.42435206 +H 13.81612963 9.9421562 9.9421562 +H 15.74020598 11.54465034 11.54465034 +H 15.59703774 11.98742328 11.98742328 +H 16.06490792 10.33820898 10.33820898 +H 9.98421657 12.81833455 12.81833455 +H 11.49656932 13.86634997 13.86634997 +H 10.43909563 10.52623377 10.52623377 +""", +) + + +entry( + index = 51, + label = "C=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32289,0.0635743,-7.6135e-05,5.10368e-08,-1.40824e-11,30119.7,39.0319], Tmin=(298.15,'K'), Tmax=(851.067,'K')), NASAPolynomial(coeffs=[3.64064,0.0308457,-1.84511e-05,5.85119e-09,-8.09173e-13,28934.4,6.55985], Tmin=(851.067,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(249.189,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241264,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.34798054791763 [kcal/mol] +Sf298: 71.71450972852345 [cal/(mol-K)] +N 14.0903246 10.31342898 10.31342898 +C 12.80236137 10.33613897 10.33613897 +C 14.62452051 11.4017605 11.4017605 +C 10.76631134 11.67333245 11.67333245 +C 11.78827491 11.04968307 11.04968307 +H 12.66747053 9.63453184 9.63453184 +H 14.16525124 12.38655614 12.38655614 +H 15.58789407 11.35777461 11.35777461 +H 10.47611618 12.66564049 12.66564049 +H 10.15886236 11.22224324 11.22224324 +""", +) + + +entry( + index = 52, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.826499,0.02067,-3.02546e-05,2.39058e-08,-7.66809e-12,10596.2,-4.50194], Tmin=(298.15,'K'), Tmax=(734.385,'K')), NASAPolynomial(coeffs=[2.95124,0.00909704,-6.61629e-06,2.44711e-09,-3.63058e-13,10284.1,-14.0966], Tmin=(734.385,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(89.1087,'kJ/mol'), Cp0=(0.0294972,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.926218809456874 [kcal/mol] +Sf298: 10.370776837129856 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02817075 1.65088679 12.67298654 +Pt 2.85758024 1.64857979 12.66800831 +Pt 5.66129382 1.61831905 12.60734686 +Pt 1.41568926 4.07205776 12.59844168 +Pt 4.24989831 4.06180829 12.60591519 +Pt 7.07371715 4.06446935 12.60454137 +Pt 2.84004174 6.5202953 12.58384481 +Pt 5.66091016 6.55465227 12.571618 +Pt 8.48350824 6.52126468 12.58426769 +Pt 0.00944807 -0.06098852 14.93879051 +Pt 2.82450316 -0.05901893 14.93856251 +Pt 5.66294649 -0.11806938 14.88098349 +Pt 1.4191108 2.40888609 14.95745602 +Pt 4.20831608 2.36965465 15.05975443 +Pt 7.1216615 2.36351058 15.05350999 +Pt 2.82836843 4.85605783 14.92267583 +Pt 5.66099033 4.94017223 14.86939127 +Pt 8.49623327 4.85507454 14.91903854 +N 5.73470585 2.58624587 17.68000652 +N 5.67461733 2.53288008 16.45799137 +H 4.79955467 2.62359469 18.11921195 +""", +) + + +entry( + index = 53, + label = "CN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72784,0.0576944,-6.96326e-05,4.93299e-08,-1.44997e-11,3629.53,36.5265], Tmin=(298.15,'K'), Tmax=(808.448,'K')), NASAPolynomial(coeffs=[3.23986,0.028169,-1.48531e-05,4.15933e-09,-5.32022e-13,2664.57,9.00452], Tmin=(808.448,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.3063,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241264,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.647041452654664 [kcal/mol] +Sf298: 70.53280659786796 [cal/(mol-K)] +N 13.77856552 10.86176694 10.86176694 +N 11.91368629 12.36078571 12.36078571 +C 11.0041768 11.23717145 11.23717145 +C 13.15431739 12.09595798 12.09595798 +H 10.93796707 10.59829593 10.59829593 +H 10.00501133 11.61913334 11.61913334 +H 11.29819764 10.59608036 10.59608036 +H 13.84986832 12.92411814 12.92411814 +H 13.23024932 10.02279317 10.02279317 +H 14.72460894 10.79801863 10.79801863 +""", +) + + +entry( + index = 54, + label = "NC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32278,0.0388063,-5.68568e-05,4.60367e-08,-1.48664e-11,-27374.5,29.0895], Tmin=(298.15,'K'), Tmax=(757.004,'K')), NASAPolynomial(coeffs=[3.49295,0.0133596,-6.43317e-06,1.62956e-09,-2.00677e-13,-28103.6,7.19719], Tmin=(757.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013786,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.58826537633396 [kcal/mol] +Sf298: 61.54394718827542 [cal/(mol-K)] +O 12.84112889 10.01162075 10.01162075 +N 10.69803923 10.81980642 10.81980642 +C 12.0449632 10.91632854 10.91632854 +H 10.09204206 11.60332403 11.60332403 +H 10.29812311 9.95063665 9.95063665 +H 12.35231947 11.91871654 11.91871654 +""", +) + + +entry( + index = 55, + label = "C=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04658,0.085513,-0.000116335,8.32495e-08,-2.38121e-11,-51909.4,43.4083], Tmin=(298.15,'K'), Tmax=(834.813,'K')), NASAPolynomial(coeffs=[6.99304,0.0326191,-2.12991e-05,7.35891e-09,-1.08626e-12,-53752.7,-7.85878], Tmin=(834.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-432.864,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267137,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.74117173561577 [kcal/mol] +Sf298: 82.18953502418825 [cal/(mol-K)] +O 12.70485446 11.03166485 11.03166485 +O 10.614808 10.58715525 10.58715525 +O 11.07689274 12.15477965 12.15477965 +C 13.72993439 11.71500475 11.71500475 +C 11.43236659 11.347914 11.347914 +C 16.22924579 11.10839958 11.10839958 +C 14.97605397 11.39172588 11.39172588 +H 13.39455452 12.48062268 12.48062268 +H 16.75748085 10.35768711 10.35768711 +H 16.79273898 11.61134296 11.61134296 +H 9.70874946 10.82304816 10.82304816 +""", +) + + +entry( + index = 56, + label = "NON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.60373,0.0528404,-8.25592e-05,6.80347e-08,-2.20561e-11,21882.7,31.0858], Tmin=(298.15,'K'), Tmax=(756.308,'K')), NASAPolynomial(coeffs=[5.51521,0.01519,-7.88788e-06,2.21491e-09,-2.99574e-13,20805.8,-1.27071], Tmin=(756.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(181.939,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163687,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.996851464972 [kcal/mol] +Sf298: 68.73049386708047 [cal/(mol-K)] +O 12.02671778 11.10038713 11.10038713 +N 10.6567614 10.99956316 10.99956316 +N 12.88128873 10.40044545 10.40044545 +N 14.05946641 10.45652529 10.45652529 +H 10.18941507 10.5515392 10.5515392 +H 10.33742116 11.96738556 11.96738556 +H 14.22906208 10.96613577 10.96613577 +""", +) + + +entry( + index = 57, + label = "[Pt]OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {5,S} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.140526,0.032018,-3.60592e-05,2.20715e-08,-5.64961e-12,-36818.4,-0.331536], Tmin=(298.15,'K'), Tmax=(863.578,'K')), NASAPolynomial(coeffs=[2.59474,0.0193488,-1.40538e-05,5.08403e-09,-7.31953e-13,-37290.8,-13.1265], Tmin=(863.578,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-305.666,'kJ/mol'), Cp0=(0.00203079,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.97475906860129 [kcal/mol] +Sf298: 13.8939252000428 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01125079 1.66034202 12.6415559 +Pt 2.86164802 1.65303436 12.60657467 +Pt 5.67782456 1.6598802 12.61595237 +Pt 1.44972352 4.10082995 12.57983492 +Pt 4.2742813 4.10104577 12.61234887 +Pt 7.1039413 4.11096872 12.58296795 +Pt 2.85533909 6.5612362 12.58822452 +Pt 5.67592791 6.53146224 12.64623568 +Pt 8.51761839 6.56753337 12.58170755 +Pt 0.06767765 0.05568957 14.95804398 +Pt 2.89847735 0.0472338 14.93566965 +Pt 5.74435871 0.05424621 14.91698324 +Pt 1.47041664 2.50356135 14.92279191 +Pt 4.22398964 2.45747802 14.92837622 +Pt 7.21679371 2.50287727 14.94117546 +Pt 2.89575739 4.98621258 14.90625978 +Pt 5.76099849 5.02664698 14.95247786 +Pt 8.62370712 4.99629916 14.87072464 +O 6.44844287 3.71950928 16.58222495 +O 4.25297302 2.87100517 16.93250073 +C 5.49385738 3.12633381 17.47476537 +H 5.35375016 3.84451103 18.29777541 +H 5.97779815 2.2087763 17.84698873 +""", +) + + +entry( + index = 58, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.996211,0.0249591,-4.40121e-05,3.92104e-08,-1.36479e-11,-2011.52,-6.31266], Tmin=(298.15,'K'), Tmax=(699.452,'K')), NASAPolynomial(coeffs=[4.19708,0.00665439,-4.75752e-06,1.79638e-09,-2.75425e-13,-2459.3,-20.6109], Tmin=(699.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-15.4454,'kJ/mol'), Cp0=(3.34552e-06,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.8357121527924267 [kcal/mol] +Sf298: 10.264769266806256 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00403821 1.64681092 12.62039921 +Pt 2.85042764 1.6462363 12.61598057 +Pt 5.67052273 1.64234905 12.61850094 +Pt 1.42332592 4.08814509 12.59346714 +Pt 4.26003146 4.08458259 12.62014951 +Pt 7.08149498 4.08577912 12.61858594 +Pt 2.8412382 6.54274767 12.59184565 +Pt 5.67020932 6.53189745 12.60670916 +Pt 8.49971134 6.54282482 12.5908408 +Pt 0.01737095 0.00536701 14.92676126 +Pt 2.85415571 0.00752359 14.92783557 +Pt 5.68131914 -0.02247209 14.9166544 +Pt 1.43788533 2.45866013 14.93094128 +Pt 4.24267199 2.44978396 15.03597553 +Pt 7.12957313 2.44913378 15.03309695 +Pt 2.82977178 4.92287095 14.92036045 +Pt 5.68202619 4.95178311 14.99955637 +Pt 8.53568948 4.92485781 14.91862106 +N 5.78138849 3.26930484 17.56899777 +C 5.71482646 3.16265453 16.33451037 +H 4.983943 3.35887338 18.18972234 +""", +) + + +entry( + index = 59, + label = "CCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.23974,0.0643012,-7.40215e-05,4.98372e-08,-1.40671e-11,-16988.8,39.4297], Tmin=(298.15,'K'), Tmax=(829.811,'K')), NASAPolynomial(coeffs=[3.08769,0.0338013,-1.88899e-05,5.5457e-09,-7.23537e-13,-18038.9,10.0838], Tmin=(829.811,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267102,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.120465086435622 [kcal/mol] +Sf298: 74.04248877799897 [cal/(mol-K)] +O 15.15114025 11.41006286 11.41006286 +C 11.9146804 10.99963174 10.99963174 +C 10.67255247 11.67329103 11.67329103 +C 13.13477939 11.90076918 11.90076918 +C 14.20041374 11.65369096 11.65369096 +H 11.70141298 10.70465234 10.70465234 +H 12.13890845 10.07850394 10.07850394 +H 9.81046872 11.00293055 11.00293055 +H 10.42285584 12.58392764 12.58392764 +H 10.83865478 11.94611659 11.94611659 +H 13.13873421 12.81822645 12.81822645 +""", +) + + +entry( + index = 60, + label = "CC=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10226,0.0719774,-7.56594e-05,4.67709e-08,-1.22831e-11,-20515,43.5586], Tmin=(298.15,'K'), Tmax=(875.162,'K')), NASAPolynomial(coeffs=[2.56309,0.0415089,-2.34306e-05,6.97973e-09,-9.14776e-13,-21681.5,12.2918], Tmin=(875.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.303,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318819,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.000433318368074 [kcal/mol] +Sf298: 76.8368847701782 [cal/(mol-K)] +O 9.98225319 10.96286572 10.96286572 +C 10.85440683 11.78896061 11.78896061 +C 14.73925995 11.58039945 11.58039945 +C 12.27748091 11.32228876 11.32228876 +C 13.30274122 12.00974485 12.00974485 +H 10.4690308 11.83055978 11.83055978 +H 10.7761816 12.78967162 12.78967162 +H 14.85322323 10.58140566 10.58140566 +H 15.3421564 12.27470383 12.27470383 +H 15.1689987 11.57820557 11.57820557 +H 12.46402414 10.35400592 10.35400592 +H 13.10197034 12.97738189 12.97738189 +H 9.96710108 10.07622108 10.07622108 +""", +) + + +entry( + index = 61, + label = "O=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75109,0.071618,-7.97687e-05,5.15333e-08,-1.40627e-11,-40861.3,43.4707], Tmin=(298.15,'K'), Tmax=(846.835,'K')), NASAPolynomial(coeffs=[3.00387,0.039711,-2.32517e-05,7.04046e-09,-9.27608e-13,-42005.3,12.005], Tmin=(846.835,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.16,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.31141793217604 [kcal/mol] +Sf298: 80.13918702381103 [cal/(mol-K)] +O 14.42216734 12.68772408 12.68772408 +O 9.4883926 12.67095917 12.67095917 +C 12.62613505 11.30089215 11.30089215 +C 11.27286975 11.05612402 11.05612402 +C 13.27835146 12.59677503 12.59677503 +C 10.17841682 11.99181341 11.99181341 +H 12.45901154 11.36418063 11.36418063 +H 13.31629157 10.4772106 10.4772106 +H 10.94258825 10.04092438 10.04092438 +H 11.36682397 11.11877384 11.11877384 +H 12.63005315 13.49996021 13.49996021 +H 10.02228776 12.01367115 12.01367115 +""", +) + + +entry( + index = 62, + label = "CC=COC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89074,0.0686331,-6.88992e-05,4.16794e-08,-1.09125e-11,-18375.2,42.65], Tmin=(298.15,'K'), Tmax=(868.825,'K')), NASAPolynomial(coeffs=[1.84251,0.0422374,-2.33272e-05,6.71067e-09,-8.50319e-13,-19371.5,15.7966], Tmin=(868.825,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.42,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.81820864452461 [kcal/mol] +Sf298: 75.9582516283338 [cal/(mol-K)] +O 11.75405602 10.84703748 10.84703748 +C 15.35919398 12.06425375 12.06425375 +C 11.00335994 12.01829511 12.01829511 +C 13.86435361 12.06635123 12.06635123 +C 13.1149817 10.97877106 10.97877106 +H 15.86060135 12.27882009 12.27882009 +H 15.68507298 12.83203094 12.83203094 +H 15.72299236 11.10000127 11.10000127 +H 11.18025892 12.81609315 12.81609315 +H 9.95691573 11.72022028 11.72022028 +H 11.25612258 12.38073 12.38073 +H 13.40347887 13.00424396 13.00424396 +H 13.55108751 10.02825557 10.02825557 +""", +) + + +entry( + index = 63, + label = "CN=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80115,0.0781558,-9.66404e-05,6.71091e-08,-1.91417e-11,39034.3,42.0766], Tmin=(298.15,'K'), Tmax=(828.665,'K')), NASAPolynomial(coeffs=[4.79671,0.0366569,-2.15276e-05,6.68529e-09,-9.13888e-13,37609.2,2.21208], Tmin=(828.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(323.282,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 80.76533552618467 [kcal/mol] +Sf298: 79.43799418762518 [cal/(mol-K)] +N 12.16208644 12.11416996 12.11416996 +N 12.61535926 10.95162562 10.95162562 +C 10.69736099 12.1471465 12.1471465 +C 14.04870211 10.84075552 10.84075552 +C 15.7647049 12.81723622 12.81723622 +C 14.91649444 11.83044593 11.83044593 +H 10.38553612 12.77843683 12.77843683 +H 10.25352626 11.15193067 11.15193067 +H 10.37195635 12.64646036 12.64646036 +H 14.38128971 9.80996044 9.80996044 +H 16.11094899 13.24416016 13.24416016 +H 16.14797846 13.25788842 13.25788842 +""", +) + + +entry( + index = 64, + label = "O=C=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2854,0.0648281,-9.65086e-05,7.51597e-08,-2.32341e-11,-49875.8,35.4972], Tmin=(298.15,'K'), Tmax=(782.624,'K')), NASAPolynomial(coeffs=[6.19351,0.0214927,-1.34515e-05,4.40931e-09,-6.33947e-13,-51203,-3.33055], Tmin=(782.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-414.967,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.16569026146746 [kcal/mol] +Sf298: 75.7678483750014 [cal/(mol-K)] +O 12.7659352 11.1615999 11.1615999 +O 14.07405868 12.47159064 12.47159064 +O 9.43324227 10.49245709 10.49245709 +C 11.62380287 11.50881827 11.50881827 +C 13.93992179 11.71951485 11.71951485 +C 10.47210906 10.96210597 10.96210597 +H 11.72017326 12.20443214 12.20443214 +H 14.7322403 11.36789823 11.36789823 +""", +) + + +entry( + index = 65, + label = "C=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.79216,0.0786922,-7.91141e-05,4.5938e-08,-1.13679e-11,-17038.6,47.7836], Tmin=(298.15,'K'), Tmax=(913.148,'K')), NASAPolynomial(coeffs=[2.32744,0.047505,-2.78837e-05,8.53582e-09,-1.12796e-12,-18338.9,14.0825], Tmin=(913.148,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.854,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.971119519022796 [kcal/mol] +Sf298: 81.08289168112229 [cal/(mol-K)] +O 16.37036535 12.54654828 12.54654828 +C 13.18571606 11.40829777 11.40829777 +C 14.36853047 11.24843378 11.24843378 +C 11.87926619 11.01580419 11.01580419 +C 15.67580305 11.58984917 11.58984917 +C 10.90537283 11.86865581 11.86865581 +H 14.41373798 10.20551731 10.20551731 +H 14.22724515 11.8964814 11.8964814 +H 13.37469514 10.78864243 10.78864243 +H 13.14048872 12.44838331 12.44838331 +H 11.75710838 9.95756598 9.95756598 +H 15.97191087 10.90335003 10.90335003 +H 9.98817478 11.53455349 11.53455349 +H 10.99034112 12.93166757 12.93166757 +""", +) + + +entry( + index = 66, + label = "ONO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76144,0.0445949,-6.70999e-05,5.23926e-08,-1.60394e-11,-15036.2,30.6747], Tmin=(298.15,'K'), Tmax=(797.225,'K')), NASAPolynomial(coeffs=[4.5706,0.0128245,-7.32301e-06,2.40506e-09,-3.63958e-13,-16045.8,1.56124], Tmin=(797.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.36,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.97424970207088 [kcal/mol] +Sf298: 62.358698891053 [cal/(mol-K)] +O 12.43777018 10.43632617 10.43632617 +O 10.30949816 10.49598251 10.49598251 +N 11.53015308 11.24009886 11.24009886 +H 11.29594964 11.96004886 11.96004886 +H 12.9621196 9.98025398 9.98025398 +H 10.02053405 10.21379985 10.21379985 +""", +) + + +entry( + index = 67, + label = "COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05611,0.0726695,-7.777e-05,4.89435e-08,-1.30491e-11,-50270.1,42.9123], Tmin=(298.15,'K'), Tmax=(865.802,'K')), NASAPolynomial(coeffs=[2.77012,0.0411322,-2.31314e-05,6.87162e-09,-9.00796e-13,-51452.1,10.9634], Tmin=(865.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-419.637,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318808,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.07063504816865 [kcal/mol] +Sf298: 76.33380357948946 [cal/(mol-K)] +O 11.93091262 11.31307948 11.31307948 +O 12.74915097 12.84235888 12.84235888 +C 12.87075772 11.5358084 11.5358084 +C 14.25191414 11.27304634 11.27304634 +C 10.57106612 11.24784082 11.24784082 +H 12.65542527 10.8680652 10.8680652 +H 14.32071479 10.24643467 10.24643467 +H 15.01099966 11.43244615 11.43244615 +H 14.4443124 11.94612811 11.94612811 +H 10.26041959 12.18372054 12.18372054 +H 10.43833273 10.42403328 10.42403328 +H 9.96349665 11.06140932 11.06140932 +H 13.01699803 13.48220612 13.48220612 +""", +) + + +entry( + index = 68, + label = "CC(O)=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27763,0.0634289,-9.12398e-05,7.17921e-08,-2.26171e-11,-30985.2,34.6578], Tmin=(298.15,'K'), Tmax=(770.31,'K')), NASAPolynomial(coeffs=[5.52158,0.0229319,-1.23857e-05,3.5512e-09,-4.71058e-13,-32186.8,-0.934047], Tmin=(770.31,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-257.941,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.665236738042545 [kcal/mol] +Sf298: 73.76743851513226 [cal/(mol-K)] +O 12.38131599 12.84540067 12.84540067 +O 14.09237093 9.94136721 9.94136721 +C 10.68174501 11.00155392 11.00155392 +C 12.10648808 11.46332311 11.46332311 +C 13.1576221 10.65764119 10.65764119 +H 10.16823694 11.37780246 11.37780246 +H 10.14170124 11.36509577 11.36509577 +H 10.61980535 9.91146195 9.91146195 +H 12.26811646 13.23127293 13.23127293 +""", +) + + +entry( + index = 69, + label = "CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.39228,0.0768852,-5.78858e-05,2.55661e-08,-5.0781e-12,-14646.4,49.8394], Tmin=(298.15,'K'), Tmax=(1049.37,'K')), NASAPolynomial(coeffs=[-0.403284,0.0578815,-3.07407e-05,8.33302e-09,-9.75443e-13,-15694.3,25.5265], Tmin=(1049.37,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.636,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0042227,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.434014133433834 [kcal/mol] +Sf298: 78.84472613122858 [cal/(mol-K)] +C 13.34518293 11.23451429 11.23451429 +C 14.57917387 11.99811919 11.99811919 +C 12.01848039 11.76470252 11.76470252 +C 15.89871386 11.4366242 11.4366242 +C 10.79627261 11.03847143 11.03847143 +H 14.59979354 11.97939826 11.97939826 +H 14.48761211 13.05250492 13.05250492 +H 13.44678407 10.1729297 10.1729297 +H 13.31701643 11.27378347 11.27378347 +H 12.02578647 11.67135907 11.67135907 +H 11.93975224 12.83713735 12.83713735 +H 16.75537601 12.01616051 12.01616051 +H 15.91243343 11.45316937 11.45316937 +H 16.04594431 10.3997448 10.3997448 +H 10.73180346 11.1701801 11.1701801 +H 9.867077 11.41073644 11.41073644 +H 10.85095286 9.9639753 9.9639753 +""", +) + + +entry( + index = 70, + label = "CC(N=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87823,0.069778,-7.69138e-05,4.89601e-08,-1.30768e-11,-17328.5,41.6566], Tmin=(298.15,'K'), Tmax=(867.704,'K')), NASAPolynomial(coeffs=[3.02398,0.0379557,-2.18956e-05,6.68357e-09,-8.94649e-13,-18526.2,9.33779], Tmin=(867.704,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.66,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292955,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.74367400159751 [kcal/mol] +Sf298: 74.2157889777133 [cal/(mol-K)] +O 11.0451173 12.98649755 12.98649755 +N 12.98023554 11.63507806 11.63507806 +C 11.78108833 12.0443693 12.0443693 +C 10.87751119 10.84082797 10.84082797 +C 14.08935986 11.6890394 11.6890394 +H 12.0587261 12.50399843 12.50399843 +H 9.95229833 11.1659293 11.1659293 +H 10.64196348 10.37394086 10.37394086 +H 11.37424802 10.11140557 10.11140557 +H 14.99985124 11.38479934 11.38479934 +H 14.19200932 12.03033225 12.03033225 +H 11.65895757 13.67084345 13.67084345 +""", +) + + +entry( + index = 71, + label = "C=C(C)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72341,0.0788898,-8.02531e-05,4.73098e-08,-1.18794e-11,-18221.9,46.0634], Tmin=(298.15,'K'), Tmax=(903.177,'K')), NASAPolynomial(coeffs=[2.44353,0.0471493,-2.75392e-05,8.40046e-09,-1.1094e-12,-19516.5,12.2167], Tmin=(903.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.62,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.2793928228714 [kcal/mol] +Sf298: 78.48134032463378 [cal/(mol-K)] +O 15.49187817 11.44118657 11.44118657 +C 13.18627584 10.81330528 10.81330528 +C 10.70283115 11.30804956 11.30804956 +C 12.11374867 11.83598646 11.83598646 +C 14.58172178 11.22745638 11.22745638 +C 12.38843465 13.12115257 13.12115257 +H 12.95493225 9.8795423 9.8795423 +H 13.17283108 10.587049 10.587049 +H 10.47677029 10.84507338 10.84507338 +H 9.97467755 12.10010514 12.10010514 +H 10.55860172 10.53251787 10.53251787 +H 14.73431711 11.33396172 11.33396172 +H 11.59235489 13.82604733 13.82604733 +H 13.39555824 13.51949991 13.51949991 +""", +) + + +entry( + index = 72, + label = "CC(ON)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87124,0.074774,-9.02994e-05,6.15093e-08,-1.71995e-11,-33349.5,42.0684], Tmin=(298.15,'K'), Tmax=(844.952,'K')), NASAPolynomial(coeffs=[4.45185,0.035373,-2.0354e-05,6.32322e-09,-8.7162e-13,-34756,3.31635], Tmin=(844.952,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-278.706,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.325063741166296 [kcal/mol] +Sf298: 77.09443476126603 [cal/(mol-K)] +O 12.78955587 10.91634722 10.91634722 +O 11.79564622 12.8194099 12.8194099 +N 14.10596914 11.3005269 11.3005269 +C 11.79436455 11.40510813 11.40510813 +C 10.45412211 10.94969571 10.94969571 +H 12.01403213 10.98188228 10.98188228 +H 9.66435953 11.26656018 11.26656018 +H 10.43393495 9.86371739 9.86371739 +H 10.27488717 11.39609227 11.39609227 +H 14.58523999 10.40570324 10.40570324 +H 14.5421341 11.75023226 11.75023226 +H 12.6443266 13.07682234 13.07682234 +""", +) + + +entry( + index = 73, + label = "CCCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96167,0.0741576,-8.21404e-05,5.34422e-08,-1.46526e-11,-24534.7,43.5084], Tmin=(298.15,'K'), Tmax=(848.464,'K')), NASAPolynomial(coeffs=[3.18308,0.0404788,-2.26073e-05,6.67116e-09,-8.73321e-13,-25747.3,10.2123], Tmin=(848.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.529,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318873,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.80236887405801 [kcal/mol] +Sf298: 79.15578187634527 [cal/(mol-K)] +O 13.63692363 11.37846955 11.37846955 +O 15.08863046 11.5221706 11.5221706 +C 11.51819832 10.90727098 10.90727098 +C 12.99709389 11.15007477 11.15007477 +C 10.77226228 12.13803602 12.13803602 +H 11.06471802 10.56935257 10.56935257 +H 11.42982255 10.07675826 10.07675826 +H 13.44871402 10.27435172 10.27435172 +H 13.13503322 12.02200384 12.02200384 +H 10.82584919 12.96253693 12.96253693 +H 9.71727112 11.91010016 11.91010016 +H 11.19439833 12.4846504 12.4846504 +H 15.22422973 12.43225837 12.43225837 +""", +) + + +entry( + index = 74, + label = "CC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88797,0.065194,-8.48197e-05,6.18921e-08,-1.83971e-11,-35473.5,38.1537], Tmin=(298.15,'K'), Tmax=(804.461,'K')), NASAPolynomial(coeffs=[4.54703,0.0282241,-1.58836e-05,4.76222e-09,-6.42475e-13,-36669.7,3.90206], Tmin=(804.461,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-295.747,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.71242997545274 [kcal/mol] +Sf298: 75.25946379861824 [cal/(mol-K)] +O 11.93436797 11.81777315 11.81777315 +O 12.45179224 9.99793561 9.99793561 +N 10.52841433 11.5892524 11.5892524 +C 14.22716146 11.35661187 11.35661187 +C 12.80582908 10.94712399 10.94712399 +H 14.30394378 11.89857714 11.89857714 +H 14.57394929 12.01128925 12.01128925 +H 14.85335149 10.46748594 10.46748594 +H 10.53378407 10.64327331 10.64327331 +H 10.09385533 11.51547321 11.51547321 +""", +) + + +entry( + index = 75, + label = "OCN=C", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6864,0.0526619,-6.12166e-05,4.11662e-08,-1.15446e-11,-12643.8,36.4166], Tmin=(298.15,'K'), Tmax=(836.062,'K')), NASAPolynomial(coeffs=[2.65914,0.0270898,-1.5342e-05,4.59017e-09,-6.08809e-13,-13537.8,11.584], Tmin=(836.062,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.099,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.99269170045998 [kcal/mol] +Sf298: 68.41433481838469 [cal/(mol-K)] +O 9.99038209 11.74387625 11.74387625 +N 12.30279226 11.48272546 11.48272546 +C 11.07859894 10.83302081 10.83302081 +C 13.37340085 11.24612241 11.24612241 +H 11.22037064 10.34790362 10.34790362 +H 10.79863582 10.07658002 10.07658002 +H 14.30250132 11.70898696 11.70898696 +H 13.42448468 10.59064851 10.59064851 +H 10.23653958 12.48659216 12.48659216 +""", +) + + +entry( + index = 76, + label = "C=CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38617,0.0729029,-7.8292e-05,4.71351e-08,-1.18578e-11,-9623.45,44.4643], Tmin=(298.15,'K'), Tmax=(909.431,'K')), NASAPolynomial(coeffs=[2.97866,0.0405097,-2.48631e-05,7.9685e-09,-1.09103e-12,-10963,9.63247], Tmin=(909.431,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.9818,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292974,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.487382106351507 [kcal/mol] +Sf298: 75.74649649520254 [cal/(mol-K)] +O 9.87162918 10.7473649 10.7473649 +C 13.35827695 10.87190192 10.87190192 +C 12.00452563 10.98376699 10.98376699 +C 14.23290153 10.39344124 10.39344124 +C 11.08895012 10.62471981 10.62471981 +C 15.56849009 10.3590126 10.3590126 +H 11.51139283 11.37133356 11.37133356 +H 13.87397598 11.1868661 11.1868661 +H 13.79764961 10.05986992 10.05986992 +H 11.53827337 10.22744354 10.22744354 +H 16.03439282 10.6764952 10.6764952 +H 16.22343543 10.00021461 10.00021461 +""", +) + + +entry( + index = 77, + label = "CC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08357,0.0618257,-7.38857e-05,5.03094e-08,-1.41949e-11,-13133.2,39.0019], Tmin=(298.15,'K'), Tmax=(833.083,'K')), NASAPolynomial(coeffs=[3.40072,0.0306922,-1.78295e-05,5.45168e-09,-7.3377e-13,-14213.6,8.90302], Tmin=(833.083,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.272,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241236,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.580584514240048 [kcal/mol] +Sf298: 73.51406548738909 [cal/(mol-K)] +O 11.97792496 13.07337917 13.07337917 +N 14.35586219 11.62029779 11.62029779 +C 10.89556085 11.11477818 11.11477818 +C 12.06115901 11.90093031 11.90093031 +C 13.3664783 11.12009586 11.12009586 +H 11.13774907 10.75709484 10.75709484 +H 10.70332869 10.22610363 10.22610363 +H 10.00573485 11.73878801 11.73878801 +H 13.37189881 10.12229956 10.12229956 +H 15.14835218 10.97300845 10.97300845 +""", +) + + +entry( + index = 78, + label = "ONNN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73539,0.0655412,-9.67676e-05,7.32891e-08,-2.18473e-11,8523.39,36.6306], Tmin=(298.15,'K'), Tmax=(811.951,'K')), NASAPolynomial(coeffs=[6.45457,0.020268,-1.31303e-05,4.61759e-09,-7.03444e-13,7031.02,-5.79129], Tmin=(811.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.2349,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0018959,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.671394576124392 [kcal/mol] +Sf298: 73.297767045894 [cal/(mol-K)] +O 13.09521879 11.02722324 11.02722324 +O 10.34561537 9.90633994 9.90633994 +N 12.53369793 11.386299 11.386299 +N 11.24937358 11.89974457 11.89974457 +N 10.13545038 11.07429894 11.07429894 +H 13.11864539 12.1743251 12.1743251 +H 11.09086271 12.74752591 12.74752591 +H 13.06818627 10.05846809 10.05846809 +""", +) + + +entry( + index = 79, + label = "OCCNO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24796,0.0726647,-8.14047e-05,5.11932e-08,-1.33199e-11,-29171.9,43.995], Tmin=(298.15,'K'), Tmax=(892.331,'K')), NASAPolynomial(coeffs=[3.56252,0.0376557,-2.2559e-05,7.23238e-09,-1.0045e-12,-30565.9,7.20315], Tmin=(892.331,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-244.386,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293037,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.31344929880535 [kcal/mol] +Sf298: 76.02830397075084 [cal/(mol-K)] +O 10.86201414 12.96023482 12.96023482 +O 13.76065852 12.40054021 12.40054021 +N 13.35808246 10.98652766 10.98652766 +C 12.10609742 10.98870967 10.98870967 +C 10.92636382 11.5292879 11.5292879 +H 11.92965515 9.93441103 9.93441103 +H 12.19405129 11.54948698 11.54948698 +H 9.99234655 11.2020507 11.2020507 +H 10.96417323 11.11849901 11.11849901 +H 14.09533723 10.64132069 10.64132069 +H 11.75504001 13.27712489 13.27712489 +H 14.02724655 12.3972764 12.3972764 +""", +) + + +entry( + index = 80, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.784708,0.0373544,-3.17995e-05,1.5313e-08,-3.19805e-12,-30253.6,12.6941], Tmin=(298.15,'K'), Tmax=(979.762,'K')), NASAPolynomial(coeffs=[1.45522,0.0282095,-1.77986e-05,5.78608e-09,-7.67104e-13,-30692.5,1.9336], Tmin=(979.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-252.218,'kJ/mol'), Cp0=(8.38992,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.789219616319414 [kcal/mol] +Sf298: 35.91277619138277 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01420875 1.64101145 12.58786165 +Pt 2.86137586 1.65049809 12.62970446 +Pt 5.65995344 1.64935891 12.62876476 +Pt 1.42914448 4.09301464 12.59419697 +Pt 4.25936484 4.07475326 12.6294386 +Pt 7.08963403 4.09200614 12.59488441 +Pt 2.84337561 6.5439506 12.58975337 +Pt 5.67602879 6.5453357 12.58803218 +Pt 8.50683668 6.54507568 12.59443364 +Pt 0.02628533 0.01256217 14.9191863 +Pt 2.85395562 0.00589257 14.91373397 +Pt 5.69300749 0.00819484 14.91715638 +Pt 1.43377973 2.46590696 14.91278358 +Pt 4.27171775 2.46257028 15.1398115 +Pt 7.10936974 2.46158421 14.91283852 +Pt 2.85665162 4.92150611 14.91851504 +Pt 5.68859569 4.92204747 14.91340699 +Pt 8.51950167 4.91642819 14.91863449 +O 3.45736505 1.99850041 19.34283071 +C 3.18761828 1.8746543 17.93028649 +C 4.37862853 2.50455429 17.23145732 +H 2.25516568 2.39484517 17.66844737 +H 3.08176613 0.81755257 17.64901981 +H 4.47044948 3.55939751 17.49823963 +H 5.30007222 1.97958382 17.49054511 +H 2.75903653 1.53730643 19.82588916 + + The two lowest frequencies, 0.0 and 53.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 81, + label = "CCC(=O)N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6502,0.0706575,-8.20734e-05,5.52319e-08,-1.54684e-11,-34005.9,41.7143], Tmin=(298.15,'K'), Tmax=(839.081,'K')), NASAPolynomial(coeffs=[3.62534,0.0359765,-2.00794e-05,5.97973e-09,-7.94988e-13,-35226.9,7.89004], Tmin=(839.081,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-284.085,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00293025,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.7405232012754 [kcal/mol] +Sf298: 77.07822176151404 [cal/(mol-K)] +O 11.81574853 11.38108148 11.38108148 +N 10.63534783 11.85737485 11.85737485 +C 12.9199931 10.98035896 10.98035896 +C 14.22582512 11.68230226 11.68230226 +C 11.75615375 11.41921733 11.41921733 +H 13.02788001 9.90062166 9.90062166 +H 12.69641529 11.14698858 11.14698858 +H 15.05843447 11.29908601 11.29908601 +H 14.15748747 12.75989555 12.75989555 +H 14.44312875 11.51833256 11.51833256 +H 10.57311241 11.89271371 11.89271371 +H 9.83743678 12.1371445 12.1371445 +""", +) + + +entry( + index = 82, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.730088,0.0245413,-3.64325e-05,2.72765e-08,-8.06265e-12,-30262.8,1.65282], Tmin=(298.15,'K'), Tmax=(805.393,'K')), NASAPolynomial(coeffs=[2.49285,0.00853465,-6.62127e-06,2.60042e-09,-4.03079e-13,-30781.9,-13.1985], Tmin=(805.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.616,'kJ/mol'), Cp0=(6.49896e-08,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.944632139020804 [kcal/mol] +Sf298: 6.783888406063084 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0175037 1.64389607 12.61848904 +Pt 2.84171401 1.64375225 12.61712994 +Pt 5.65774768 1.64438821 12.62821139 +Pt 1.41216742 4.08639069 12.59175925 +Pt 4.25021145 4.08293027 12.62805818 +Pt 7.06667213 4.08331242 12.62709795 +Pt 2.82992938 6.54073424 12.5929394 +Pt 5.65902755 6.52453716 12.6205147 +Pt 8.48892777 6.54019232 12.59177947 +Pt -0.00826416 0.00261959 14.92955 +Pt 2.82648007 0.00306886 14.92721165 +Pt 5.654245 -0.03311611 14.92019272 +Pt 1.40910186 2.45620453 14.92426163 +Pt 4.20683576 2.42804296 15.07434081 +Pt 7.10175637 2.42128924 15.06662574 +Pt 2.79781785 4.91958948 14.9192898 +Pt 5.65087776 4.95545979 15.06711027 +Pt 8.50902099 4.91807348 14.9168117 +O 5.68620725 3.25365289 17.52988147 +C 5.66879516 3.29283485 16.18952065 +H 5.54180011 4.14489701 17.89651592 +""", +) + + +entry( + index = 83, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99203,0.0462742,-5.41974e-05,3.32453e-08,-8.23479e-12,2998.23,10.5464], Tmin=(298.15,'K'), Tmax=(935.574,'K')), NASAPolynomial(coeffs=[2.73341,0.0217955,-1.49512e-05,5.27956e-09,-7.61957e-13,1926.91,-16.6943], Tmin=(935.574,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.4929,'kJ/mol'), Cp0=(9.14665e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.441804312604491 [kcal/mol] +Sf298: 10.255519025305365 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00591605 1.62571229 12.64699873 +Pt 2.84091737 1.63425092 12.59266683 +Pt 5.68825119 1.62495079 12.64931197 +Pt 1.41342319 4.07805823 12.58055979 +Pt 4.26681207 4.07691167 12.58076706 +Pt 7.08693943 4.08026426 12.60107632 +Pt 2.84000826 6.54427881 12.62244331 +Pt 5.65331567 6.56013986 12.62647264 +Pt 8.52276319 6.56107182 12.62631229 +Pt -0.00341837 -0.06043209 15.09157508 +Pt 2.85343113 -0.01304565 14.93667292 +Pt 5.71588283 -0.05793566 15.10636911 +Pt 1.43818609 2.41688034 14.9158677 +Pt 4.26412107 2.41556524 14.91849436 +Pt 7.0976842 2.53194399 15.04727193 +Pt 2.85021634 4.80974943 14.86779865 +Pt 5.67523835 4.91478499 14.90977031 +Pt 8.52152544 4.91754345 14.90894927 +C 7.12852608 1.08075488 17.52644579 +C 7.11972533 -0.08230691 16.67688477 +C 7.12504957 2.34291568 17.00906663 +H 7.1412882 0.93083281 18.6073749 +H 7.13292093 3.23007464 17.63619586 +H 7.11688413 -1.0368417 17.20216152 +""", +) + + +entry( + index = 84, + label = "CCC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19881,0.0836093,-9.96802e-05,6.72057e-08,-1.8786e-11,-73568.4,45.4916], Tmin=(298.15,'K'), Tmax=(837.864,'K')), NASAPolynomial(coeffs=[4.5388,0.0418946,-2.49981e-05,7.78178e-09,-1.05486e-12,-75032.5,4.88352], Tmin=(837.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-613.165,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.0031886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -142.806322331877 [kcal/mol] +Sf298: 84.68665150847389 [cal/(mol-K)] +O 13.77265627 11.90626522 11.90626522 +O 12.76184511 9.90978376 9.90978376 +O 15.42218356 10.88980196 10.88980196 +C 11.40489403 11.92028877 11.92028877 +C 10.73741703 11.75476474 11.75476474 +C 12.66608124 11.0935029 11.0935029 +C 15.07847479 11.57043513 11.57043513 +H 10.73131574 11.55730284 11.55730284 +H 11.62940963 12.96607302 12.96607302 +H 9.80361063 12.31748543 12.31748543 +H 10.52132165 10.70557806 10.70557806 +H 11.38557157 12.12911299 12.12911299 +H 15.7460616 12.09230629 12.09230629 +""", +) + + +entry( + index = 85, + label = "NNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69773,0.0778792,-7.60587e-05,4.4426e-08,-1.11888e-11,5785.54,45.4307], Tmin=(298.15,'K'), Tmax=(899.998,'K')), NASAPolynomial(coeffs=[1.99555,0.048133,-2.64848e-05,7.70688e-09,-9.89657e-13,4580.67,13.8442], Tmin=(899.998,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(45.981,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370513,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.41718660248059 [kcal/mol] +Sf298: 77.23853920914317 [cal/(mol-K)] +N 13.01995497 11.05026587 11.05026587 +N 14.3392763 11.30824622 11.30824622 +C 12.05678868 12.07661872 12.07661872 +C 10.64531239 11.57519328 11.57519328 +C 12.3477085 13.41229252 13.41229252 +H 12.14203581 12.22405868 12.22405868 +H 9.90479579 12.30538652 12.30538652 +H 10.43314311 10.63074957 10.63074957 +H 10.51957738 11.42082577 11.42082577 +H 12.21088757 13.31973211 13.31973211 +H 13.37341885 13.72632521 13.72632521 +H 11.67172235 14.18561238 14.18561238 +H 12.68935232 10.14017754 10.14017754 +H 15.00741844 10.86778353 10.86778353 +H 14.45432906 10.88696159 10.88696159 +""", +) + + +entry( + index = 86, + label = "CN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.67935,0.0525669,-6.13283e-05,4.13864e-08,-1.1631e-11,-18657.6,36.5033], Tmin=(298.15,'K'), Tmax=(835.635,'K')), NASAPolynomial(coeffs=[2.70013,0.0268166,-1.51056e-05,4.5102e-09,-5.98682e-13,-19556.7,11.5163], Tmin=(835.635,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.096,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.94873591214087 [kcal/mol] +Sf298: 68.60387373781614 [cal/(mol-K)] +O 13.78765863 11.40220358 11.40220358 +N 11.84352578 10.38709833 10.38709833 +C 10.98714901 10.82087688 10.82087688 +C 13.07367736 10.68903573 10.68903573 +H 9.96366285 10.51508929 10.51508929 +H 11.28377187 10.36147818 10.36147818 +H 10.98672143 11.9120652 11.9120652 +H 13.73930257 10.37481392 10.37481392 +H 13.20071898 11.68925394 11.68925394 +""", +) + + +entry( + index = 87, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.86547,0.0121396,-1.7313e-05,1.26601e-08,-3.74529e-12,-13198.8,-9.29037], Tmin=(298.15,'K'), Tmax=(781.496,'K')), NASAPolynomial(coeffs=[3.15776,0.00552527,-4.61765e-06,1.83026e-09,-2.80886e-13,-13400.8,-15.2063], Tmin=(781.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.347,'kJ/mol'), Cp0=(1.88149e-06,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.31031302914478 [kcal/mol] +Sf298: 8.526235170173972 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01550963 1.64282961 12.62536039 +Pt 2.8454808 1.64279458 12.62557145 +Pt 5.66205909 1.64313748 12.61912516 +Pt 1.4151222 4.08371851 12.58995309 +Pt 4.25414186 4.08192182 12.6191617 +Pt 7.07040831 4.08216982 12.61892985 +Pt 2.83261839 6.53928191 12.58998766 +Pt 5.66190411 6.52098215 12.62531176 +Pt 8.49116954 6.53954367 12.58991242 +Pt -0.00212893 -0.00151112 14.93346426 +Pt 2.8350723 -0.00143343 14.93410167 +Pt 5.66286163 -0.03017006 14.91209726 +Pt 1.41647525 2.45586827 14.93415688 +Pt 4.18855635 2.4181198 15.03080101 +Pt 7.13806996 2.41802362 15.03150342 +Pt 2.80532522 4.91929561 14.91199467 +Pt 5.66326148 4.9728233 15.03125437 +Pt 8.52022812 4.91920644 14.91237926 +O 5.6624788 3.26972837 17.46020556 +N 5.66300328 3.26943898 16.24781382 +""", +) + + +entry( + index = 88, + label = "OONN=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69391,0.0666409,-0.000113631,9.54614e-08,-3.09698e-11,1423.45,32.2956], Tmin=(298.15,'K'), Tmax=(758.976,'K')), NASAPolynomial(coeffs=[8.43974,0.0132322,-8.073e-06,2.73897e-09,-4.2689e-13,-114.741,-13.7984], Tmin=(758.976,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.1294,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.058881397021323 [kcal/mol] +Sf298: 75.99035378459855 [cal/(mol-K)] +O 12.9989353 10.4209251 10.4209251 +O 13.72727325 9.95757971 9.95757971 +O 10.58589583 9.89523968 9.89523968 +N 12.11981447 11.35974124 11.35974124 +N 10.85318234 11.06726184 11.06726184 +H 12.48523936 12.26861081 12.26861081 +H 14.64085073 10.08001884 10.08001884 +""", +) + + +entry( + index = 89, + label = "CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27836,0.0569504,-5.16708e-05,2.95178e-08,-7.58134e-12,-25305.3,39.8455], Tmin=(298.15,'K'), Tmax=(866.257,'K')), NASAPolynomial(coeffs=[0.618684,0.0389544,-2.0507e-05,5.53278e-09,-6.58857e-13,-25980.4,21.6043], Tmin=(866.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.816,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293059,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.00036903037634 [kcal/mol] +Sf298: 71.71980906978754 [cal/(mol-K)] +O 11.82572508 12.18979586 12.18979586 +C 13.11350569 12.11495205 12.11495205 +C 13.9621965 10.93104422 10.93104422 +C 10.89831273 11.20886423 11.20886423 +H 13.60674091 13.05268225 13.05268225 +H 12.99535855 12.09473716 12.09473716 +H 13.52272139 9.97375222 9.97375222 +H 14.95265715 10.99023805 10.99023805 +H 14.08589914 10.94544221 10.94544221 +H 9.93586806 11.46067381 11.46067381 +H 10.80600064 11.22322096 11.22322096 +H 11.1759284 10.19541893 10.19541893 +""", +) + + +entry( + index = 90, + label = "OCCC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99388,0.0683483,-7.2472e-05,4.43288e-08,-1.14332e-11,-17202.9,43.9466], Tmin=(298.15,'K'), Tmax=(889.995,'K')), NASAPolynomial(coeffs=[2.59755,0.0387235,-2.25418e-05,6.92735e-09,-9.27078e-13,-18376.2,12.9149], Tmin=(889.995,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.768,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00292951,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.627533771953072 [kcal/mol] +Sf298: 76.92758618040129 [cal/(mol-K)] +O 13.07608117 12.75737833 12.75737833 +N 9.65061082 12.14767345 12.14767345 +C 11.92932858 11.23227871 11.23227871 +C 13.10841955 11.40852049 11.40852049 +C 10.59950202 11.31992079 11.31992079 +H 12.0176795 10.23926095 10.23926095 +H 11.98691818 11.97816606 11.97816606 +H 14.04632742 11.21157805 11.21157805 +H 13.02913812 10.69060152 10.69060152 +H 10.44560021 10.56804151 10.56804151 +H 13.76972104 12.85985948 12.85985948 +H 9.89428051 12.81593875 12.81593875 +""", +) + + +entry( + index = 91, + label = "CCOOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8111,0.0715527,-7.65192e-05,4.90248e-08,-1.34221e-11,-22396,42.7072], Tmin=(298.15,'K'), Tmax=(843.764,'K')), NASAPolynomial(coeffs=[2.56788,0.0413097,-2.27503e-05,6.53794e-09,-8.32622e-13,-23472.4,13.0165], Tmin=(843.764,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.69,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318813,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.61065620368478 [kcal/mol] +Sf298: 78.14915882414667 [cal/(mol-K)] +O 12.60720696 12.12249954 12.12249954 +O 11.86664724 10.82600736 10.82600736 +C 13.67118607 11.8717745 11.8717745 +C 14.72048157 10.8959042 10.8959042 +C 10.48929763 11.1816754 11.1816754 +H 13.25464967 11.53697592 11.53697592 +H 14.09332801 12.87386302 12.87386302 +H 15.11878575 11.23467257 11.23467257 +H 14.29177098 9.90207008 9.90207008 +H 15.54617697 10.82115693 10.82115693 +H 10.25077284 11.88970869 11.88970869 +H 9.96847109 10.23807818 10.23807818 +H 10.19035609 11.59374451 11.59374451 +""", +) + + +entry( + index = 92, + label = "NCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05068,0.0547633,-5.88222e-05,3.72048e-08,-9.95694e-12,9706.22,37.9727], Tmin=(298.15,'K'), Tmax=(864.318,'K')), NASAPolynomial(coeffs=[2.13369,0.03077,-1.7182e-05,5.08639e-09,-6.66696e-13,8810.04,13.7171], Tmin=(864.318,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(79.4515,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241308,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.419111053459982 [kcal/mol] +Sf298: 68.7749510456995 [cal/(mol-K)] +N 14.2609281 10.51470582 10.51470582 +N 11.98349303 11.25734073 11.25734073 +C 12.95655388 10.87755775 10.87755775 +C 10.84241469 10.69957115 10.69957115 +H 12.58894861 10.04615545 10.04615545 +H 13.08303609 11.75301756 11.75301756 +H 14.18087845 9.70471238 9.70471238 +H 14.62886685 11.27310316 11.27310316 +H 10.11002001 10.9621311 10.9621311 +H 10.53834835 9.95284777 9.95284777 +""", +) + + +entry( + index = 93, + label = "CCC(=O)OC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38237,0.0778334,-8.09127e-05,4.96989e-08,-1.30583e-11,-55230.7,45.803], Tmin=(298.15,'K'), Tmax=(870.081,'K')), NASAPolynomial(coeffs=[2.52618,0.0460735,-2.61603e-05,7.74763e-09,-1.00467e-12,-56433,13.4346], Tmin=(870.081,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-461.042,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0034467,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -106.71823136584173 [kcal/mol] +Sf298: 81.17843543581569 [cal/(mol-K)] +O 14.08322045 11.10217623 11.10217623 +O 13.49921146 11.05146868 11.05146868 +C 11.81462524 10.62878739 10.62878739 +C 11.03426597 11.9364708 11.9364708 +C 15.42178007 11.50833775 11.50833775 +C 13.20046589 10.92511826 10.92511826 +H 11.89000384 10.07167362 10.07167362 +H 11.30335362 10.012632 10.012632 +H 10.95517194 12.51367837 12.51367837 +H 11.52883598 12.55205794 12.55205794 +H 10.02570139 11.71365235 11.71365235 +H 15.97483768 11.57771634 11.57771634 +H 15.39339505 12.47473202 12.47473202 +H 15.87069151 10.76836311 10.76836311 +""", +) + + +entry( + index = 94, + label = "NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00521,0.0430644,-5.62882e-05,4.10698e-08,-1.21081e-11,3450.95,31.7331], Tmin=(298.15,'K'), Tmax=(815.571,'K')), NASAPolynomial(coeffs=[3.17405,0.0176594,-9.55736e-06,2.86616e-09,-3.95968e-13,2606.24,7.80273], Tmin=(815.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.0813,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163732,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.633010306000285 [kcal/mol] +Sf298: 61.56680360613955 [cal/(mol-K)] +N 12.32286118 10.93659903 10.93659903 +N 10.02464006 11.50528981 11.50528981 +C 11.2448509 11.78837911 11.78837911 +H 11.50973723 12.83113121 12.83113121 +H 13.25158977 11.32555124 11.32555124 +H 12.23833068 9.98824887 9.98824887 +H 9.88824454 10.49961455 10.49961455 +""", +) + + +entry( + index = 95, + label = "C=C=C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59357,0.0761877,-0.000114122,9.11823e-08,-2.88825e-11,49895.8,34.4141], Tmin=(298.15,'K'), Tmax=(769.225,'K')), NASAPolynomial(coeffs=[7.32625,0.0246048,-1.35357e-05,4.00801e-09,-5.50988e-13,48369.7,-10.8407], Tmin=(769.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(414.61,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 102.6696268559863 [kcal/mol] +Sf298: 75.55835694104964 [cal/(mol-K)] +C 16.99914763 10.61883879 10.61883879 +C 10.53957898 10.46724795 10.46724795 +C 15.681203 10.57456878 10.57456878 +C 11.85684957 10.47147539 10.47147539 +C 14.41347805 10.51730668 10.51730668 +C 13.12433523 10.48144396 10.48144396 +H 17.51551848 11.45542412 11.45542412 +H 17.6132519 9.83000311 9.83000311 +H 10.00531682 11.28190248 11.28190248 +H 9.94418808 9.6527514 9.6527514 +""", +) + + +entry( + index = 96, + label = "CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13588,0.0707275,-7.20836e-05,4.33027e-08,-1.11226e-11,-49236.7,44.2268], Tmin=(298.15,'K'), Tmax=(887.348,'K')), NASAPolynomial(coeffs=[2.18441,0.0422364,-2.39206e-05,7.11721e-09,-9.27586e-13,-50358.3,14.4906], Tmin=(887.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.18,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0031887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.15633118927093 [kcal/mol] +Sf298: 77.30349301783403 [cal/(mol-K)] +O 12.94330176 10.75474091 10.75474091 +O 15.08250196 11.6900834 11.6900834 +C 12.11354578 11.66355313 11.66355313 +C 10.72730708 11.66532312 11.66532312 +C 14.22899692 10.55479075 10.55479075 +H 12.55184414 12.66750424 12.66750424 +H 12.0759652 11.32747605 11.32747605 +H 10.08179064 12.35974423 12.35974423 +H 10.2812456 10.66976269 10.66976269 +H 10.76878032 11.97856615 11.97856615 +H 14.63736374 9.69837645 9.69837645 +H 14.17292109 10.3424608 10.3424608 +H 15.26624162 11.8415647 11.8415647 +""", +) + + +entry( + index = 97, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86003,0.0429238,-5.65431e-05,4.21535e-08,-1.27573e-11,17633.8,30.7198], Tmin=(298.15,'K'), Tmax=(795.498,'K')), NASAPolynomial(coeffs=[3.10774,0.0179456,-9.44611e-06,2.68582e-09,-3.54387e-13,16843.4,7.88952], Tmin=(795.498,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(146.125,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163736,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.89002629313912 [kcal/mol] +Sf298: 61.10743806533133 [cal/(mol-K)] +C 10.46712823 10.72347675 10.72347675 +C 13.07190842 10.61637492 10.61637492 +C 11.76970575 10.65116425 10.65116425 +H 9.96045778 11.41353644 11.41353644 +H 9.84643459 10.09273886 10.09273886 +H 13.60377939 11.2534391 11.2534391 +H 13.66695337 9.95440318 9.95440318 +""", +) + + +entry( + index = 98, + label = "N=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.750511,0.042607,-7.38946e-05,6.4805e-08,-2.2058e-11,10585.8,26.4028], Tmin=(298.15,'K'), Tmax=(725.631,'K')), NASAPolynomial(coeffs=[5.3152,0.00916593,-4.75767e-06,1.2781e-09,-1.6852e-13,9705.67,-0.914674], Tmin=(725.631,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(88.4581,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112047,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.289251162193064 [kcal/mol] +Sf298: 63.731775332795316 [cal/(mol-K)] +O 14.34430971 10.25958599 10.25958599 +N 10.80242974 10.77403593 10.77403593 +C 11.87457025 10.15078569 10.15078569 +C 13.21068402 10.54109175 10.54109175 +H 9.99206466 10.15045051 10.15045051 +""", +) + + +entry( + index = 99, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.59931,0.0357578,-3.67137e-05,2.0021e-08,-4.45638e-12,-30144.2,13.5734], Tmin=(298.15,'K'), Tmax=(1021.54,'K')), NASAPolynomial(coeffs=[2.62373,0.0192187,-1.24237e-05,4.16616e-09,-5.75527e-13,-31006.8,-6.88951], Tmin=(1021.54,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-252.036,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.26393342277647 [kcal/mol] +Sf298: 27.136267419107647 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01488854 1.6492127 12.61661594 +Pt 2.83967703 1.6489888 12.61509791 +Pt 5.65892071 1.64827068 12.62155475 +Pt 1.41334144 4.09200697 12.59312944 +Pt 4.24984468 4.0907674 12.6240872 +Pt 7.06988393 4.09069777 12.62353535 +Pt 2.83157725 6.54720569 12.59339134 +Pt 5.65949322 6.53075164 12.61867623 +Pt 8.48881825 6.54689077 12.59262474 +Pt -0.00422807 0.01341913 14.92948221 +Pt 2.82666085 0.01434759 14.92518306 +Pt 5.65737565 -0.01820579 14.91769634 +Pt 1.41109927 2.46603493 14.92562181 +Pt 4.21285061 2.44670186 15.05414142 +Pt 7.10279633 2.44291292 15.05531392 +Pt 2.80110844 4.93237677 14.91919711 +Pt 5.65877158 4.95114099 15.06199052 +Pt 8.51359853 4.9313944 14.91818685 +O 5.58979361 1.97850119 18.26257092 +C 5.66215136 3.28440114 17.69605109 +C 5.65810393 3.2805172 16.18279915 +H 4.77811853 3.82179838 18.05140366 +H 6.55473353 3.83089762 18.03273946 +H 6.35353803 1.46897926 17.95131923 + + The two lowest frequencies, 37.3 and 98.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 100, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.02392,0.0185423,-4.13384e-05,4.62038e-08,-1.91414e-11,8359.09,16.6816], Tmin=(298.15,'K'), Tmax=(697.98,'K')), NASAPolynomial(coeffs=[3.42437,0.00160615,1.89159e-06,-1.61335e-09,3.23284e-13,8101.45,6.51877], Tmin=(697.98,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.7167,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603223,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.292197896527977 [kcal/mol] +Sf298: 52.8098842186751 [cal/(mol-K)] +O 11.87627534 10.01315171 10.01315171 +N 10.84198402 10.65183512 10.65183512 +H 10.01982385 9.96614206 9.96614206 +""", +) + + +entry( + index = 101, + label = "CCC(=O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.78307,0.105897,-0.000115031,7.28558e-08,-1.95303e-11,-51014.2,52.2288], Tmin=(298.15,'K'), Tmax=(859.963,'K')), NASAPolynomial(coeffs=[4.1559,0.0596716,-3.44088e-05,1.03606e-08,-1.36393e-12,-52723.8,5.7776], Tmin=(859.963,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-426.471,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00448136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.2057687019247 [kcal/mol] +Sf298: 92.07930397652939 [cal/(mol-K)] +O 12.97511607 10.87590077 10.87590077 +O 14.72193044 12.55242224 12.55242224 +C 11.98863568 12.11791167 12.11791167 +C 15.69305656 11.06754402 11.06754402 +C 10.60189771 11.83014115 11.83014115 +C 17.07400973 11.39327274 11.39327274 +C 13.12456863 11.52575141 11.52575141 +C 14.56563249 11.79024699 11.79024699 +H 12.09141973 11.74924879 11.74924879 +H 12.17598106 13.19471648 13.19471648 +H 15.61597438 11.30277889 11.30277889 +H 15.47146821 9.99458278 9.99458278 +H 10.49848648 12.22934961 12.22934961 +H 10.4078204 10.75791379 10.75791379 +H 9.83742998 12.28895994 12.28895994 +H 17.28865145 12.4598199 12.4598199 +H 17.14169272 11.13351245 11.13351245 +H 17.84281763 10.8408341 10.8408341 +""", +) + + +entry( + index = 102, + label = "CCC(=O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.57602,0.0807576,-8.6404e-05,5.36485e-08,-1.40833e-11,-50460.8,46.3438], Tmin=(298.15,'K'), Tmax=(875.62,'K')), NASAPolynomial(coeffs=[3.07593,0.0458047,-2.6532e-05,8.06766e-09,-1.07042e-12,-51801,10.4433], Tmin=(875.62,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.472,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00344681,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.17782788437383 [kcal/mol] +Sf298: 81.37310301217072 [cal/(mol-K)] +O 15.76625163 11.73487469 11.73487469 +O 13.37772576 12.88803596 12.88803596 +C 12.0261398 10.91388147 10.91388147 +C 14.63397235 10.90107602 10.90107602 +C 10.7788317 11.79658293 11.79658293 +C 13.32864067 11.68043418 11.68043418 +H 12.08493063 10.28158653 10.28158653 +H 11.99037967 10.21196592 10.21196592 +H 14.65696432 10.1108902 10.1108902 +H 14.63413648 10.39603771 10.39603771 +H 10.70905928 12.40629331 12.40629331 +H 10.80210129 12.47539096 12.47539096 +H 9.88059753 11.18202484 11.18202484 +H 15.41625835 12.63307345 12.63307345 +""", +) + + +entry( + index = 103, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.210208,0.0258557,-2.4254e-05,1.41629e-08,-3.6715e-12,-3259.18,8.36711], Tmin=(298.15,'K'), Tmax=(837.997,'K')), NASAPolynomial(coeffs=[1.38697,0.018232,-1.06078e-05,3.30685e-09,-4.32834e-13,-3526.87,0.94392], Tmin=(837.997,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.5016,'kJ/mol'), Cp0=(8.31476,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.692849561676622 [kcal/mol] +Sf298: 27.652558049688288 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00494221 1.6476625 12.58375695 +Pt 2.83218534 1.64560478 12.58605923 +Pt 5.66502992 1.64388837 12.60102776 +Pt 1.4195541 4.09455128 12.58702995 +Pt 4.26127693 4.10314045 12.63202212 +Pt 7.0713917 4.10282941 12.62789746 +Pt 2.8324358 6.54782125 12.59852146 +Pt 5.66667136 6.53116705 12.63371624 +Pt 8.49692314 6.54845797 12.59894829 +Pt -0.00928593 0.04297047 14.91226501 +Pt 2.85315476 0.04219951 14.92273487 +Pt 5.66845525 0.0213781 14.93783138 +Pt 1.42289113 2.47275575 14.92935541 +Pt 4.24302613 2.45478732 14.92632294 +Pt 7.09422542 2.45678027 14.92486091 +Pt 2.81632981 4.92484564 14.92742102 +Pt 5.67078987 4.9290544 15.0334549 +Pt 8.52400897 4.92591701 14.92349355 +N 5.70557552 4.87688921 17.18661308 +N 5.30443222 6.02964599 17.97509833 +H 6.66083005 4.64762365 17.45797185 +H 5.1164558 4.09654684 17.47435618 +H 4.36571473 6.27073716 17.64981014 +H 5.89588266 6.79858487 17.65371607 + + The two lowest frequencies, 0.0 and 75.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 104, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.253542,0.0287625,-1.36303e-05,-2.18495e-10,1.648e-12,-26323.4,7.4282], Tmin=(298.15,'K'), Tmax=(871.966,'K')), NASAPolynomial(coeffs=[0.302341,0.0302149,-1.90123e-05,6.1009e-09,-7.95899e-13,-26395.6,6.83405], Tmin=(871.966,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-219.068,'kJ/mol'), Cp0=(8.31769,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.8602582936467 [kcal/mol] +Sf298: 33.46453424074872 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03853241 1.66032085 12.63041163 +Pt 2.80552437 1.64922526 12.58033206 +Pt 5.65024053 1.65712832 12.62534958 +Pt 1.39470411 4.10472851 12.59163739 +Pt 4.22528603 4.10412431 12.59375945 +Pt 7.05632179 4.09052364 12.63205615 +Pt 2.80900172 6.55479737 12.59333033 +Pt 5.64023099 6.55861238 12.58281545 +Pt 8.46967379 6.55733163 12.58356591 +Pt -0.04216052 0.02588305 14.9143178 +Pt 2.78115655 0.03940872 14.9222021 +Pt 5.60426243 0.02226395 14.91122447 +Pt 1.38630671 2.49148684 14.90927379 +Pt 4.17440699 2.4879302 14.90201764 +Pt 7.0337737 2.50075534 15.03588886 +Pt 2.78360822 4.94227671 14.92457024 +Pt 5.60293137 4.96713077 14.90955574 +Pt 8.45707466 4.96149839 14.91096078 +O 6.76101468 2.5919064 17.02362879 +C 7.83054436 2.28726958 17.90803939 +C 7.29590886 2.45081705 19.33084108 +H 8.18385328 1.25708433 17.74909367 +H 8.68193531 2.96423372 17.73987314 +H 6.92885452 3.46652924 19.48727866 +H 6.47930621 1.75066413 19.51573545 +H 8.10060977 2.2513133 20.0432761 + + The two lowest frequencies, 0.0 and 79.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 105, + label = "CC(=C)NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05843,0.0786915,-9.58172e-05,6.48712e-08,-1.80099e-11,5787.87,43.397], Tmin=(298.15,'K'), Tmax=(847.963,'K')), NASAPolynomial(coeffs=[4.73912,0.0371941,-2.24146e-05,7.16542e-09,-9.97771e-13,4295.79,2.40426], Tmin=(847.963,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.6398,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292946,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.599473291054958 [kcal/mol] +Sf298: 79.50424779462918 [cal/(mol-K)] +O 15.26492619 10.89942904 10.89942904 +N 13.16708582 11.10012989 11.10012989 +N 14.37816957 11.68584208 11.68584208 +C 10.79231056 10.89090014 10.89090014 +C 11.99493694 11.79147299 11.79147299 +C 11.97090409 13.10615517 13.10615517 +H 9.91057089 11.46424302 11.46424302 +H 10.93707596 10.0985459 10.0985459 +H 10.59609916 10.41032653 10.41032653 +H 13.1369039 10.09976915 10.09976915 +H 11.0376866 13.57164433 13.57164433 +H 12.85154462 13.72639206 13.72639206 +""", +) + + +entry( + index = 106, + label = "[O-]N=[NH+]C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0983,0.0508343,-6.72679e-05,5.03585e-08,-1.5366e-11,836.306,34.5611], Tmin=(298.15,'K'), Tmax=(786.627,'K')), NASAPolynomial(coeffs=[3.61663,0.0217759,-1.18611e-05,3.40448e-09,-4.4447e-13,-62.8607,8.36112], Tmin=(786.627,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.45832,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00189622,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.9085039349954473 [kcal/mol] +Sf298: 69.9151878140142 [cal/(mol-K)] +O 13.35967295 12.74207742 12.74207742 +N 12.08783723 11.06068515 11.06068515 +N 13.31950917 11.52655758 11.52655758 +C 10.88732667 11.88781214 11.88781214 +H 10.7186333 12.35044828 12.35044828 +H 10.99464111 12.6840149 12.6840149 +H 10.04616064 11.24895768 11.24895768 +H 12.0629371 10.0690836 10.0690836 +""", +) + + +entry( + index = 107, + label = "CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64114,0.0602451,-5.7195e-05,3.27692e-08,-8.17968e-12,-29560.3,41.1465], Tmin=(298.15,'K'), Tmax=(900.833,'K')), NASAPolynomial(coeffs=[1.24234,0.0385612,-2.10891e-05,6.04933e-09,-7.6447e-13,-30440.2,18.0964], Tmin=(900.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-247.431,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292966,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.46481281432373 [kcal/mol] +Sf298: 71.71622290157434 [cal/(mol-K)] +O 13.5514278 12.09801556 12.09801556 +C 11.74882272 10.75328672 10.75328672 +C 13.07413951 11.42575711 11.42575711 +C 10.62730628 11.73536579 11.73536579 +H 11.91437402 10.06155687 10.06155687 +H 11.46094428 10.14485677 10.14485677 +H 12.93916561 12.14879397 12.14879397 +H 13.80444797 10.6736292 10.6736292 +H 10.90098207 12.35052534 12.35052534 +H 9.70662895 11.20236265 11.20236265 +H 10.41212507 12.40179522 12.40179522 +H 14.37395034 12.55201561 12.55201561 +""", +) + + +entry( + index = 108, + label = "CNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47708,0.0447605,-4.04192e-05,2.39183e-08,-6.44693e-12,-812.108,35.0578], Tmin=(298.15,'K'), Tmax=(833.342,'K')), NASAPolynomial(coeffs=[0.422835,0.030842,-1.53678e-05,3.87869e-09,-4.35508e-13,-1295.46,21.5959], Tmin=(833.342,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.77508,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.24791642573338182 [kcal/mol] +Sf298: 64.95746607104108 [cal/(mol-K)] +N 11.91623445 10.69774178 10.69774178 +C 10.89407692 11.49371424 11.49371424 +C 13.24268273 10.84159447 10.84159447 +H 9.94211845 11.38864565 11.38864565 +H 10.76172595 11.11702889 11.11702889 +H 11.13800506 12.56805424 12.56805424 +H 13.57919848 11.88865917 11.88865917 +H 13.2342104 10.40541596 10.40541596 +H 13.97447059 10.29505368 10.29505368 +H 11.95806526 10.96934967 10.96934967 +""", +) + + +entry( + index = 109, + label = "1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.74444,0.0327199,-1.35811e-05,-1.82576e-09,2.23891e-12,-52613.4,3.48628], Tmin=(298.15,'K'), Tmax=(888.237,'K')), NASAPolynomial(coeffs=[1.37123,0.0361921,-2.24702e-05,7.1166e-09,-9.17083e-13,-52617.8,4.84476], Tmin=(888.237,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-436.653,'kJ/mol'), Cp0=(8.68254,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.87671206945924 [kcal/mol] +Sf298: 44.83198815085791 [cal/(mol-K)] +46 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.007253 1.64275948 12.60252245 +Pt 2.84313621 1.64091489 12.59655958 +Pt 5.67715231 1.64448655 12.607905 +Pt 1.42742856 4.09316942 12.59592721 +Pt 4.25695434 4.09268401 12.6004713 +Pt 7.0879133 4.09158272 12.60046589 +Pt 2.84030814 6.54516253 12.60100845 +Pt 5.67336708 6.5463024 12.59553983 +Pt 8.50389001 6.5506574 12.59236451 +Pt 0.02675373 0.01213794 14.92707853 +Pt 2.85549922 0.01941852 14.92865017 +Pt 5.68528209 0.01492078 14.93173753 +Pt 1.44959623 2.47254281 14.91898066 +Pt 4.2666083 2.47238791 14.93074121 +Pt 7.10256833 2.46709871 14.93663399 +Pt 2.85674489 4.92338025 14.93163028 +Pt 5.68231776 4.92846473 14.92473342 +Pt 8.52645192 4.93563368 14.90871945 +O 7.58811479 2.79541345 19.88231442 +O 7.48470841 2.90238819 17.60204445 +C 6.98567398 2.22146031 18.73441473 +C 7.03402149 2.29240887 21.09997284 +H 5.88843899 2.30028626 18.80440125 +H 7.27989376 1.17112178 18.61046963 +H 7.56385846 2.78827005 21.91083869 +H 7.17667509 1.20806046 21.18560098 +H 5.96250191 2.51819727 21.17186729 +H 7.20825914 3.83125873 17.65381868 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 110, + label = "[O-]N=[NH+]CO", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10362,0.0633684,-8.28425e-05,5.83137e-08,-1.65464e-11,-19658.7,38.7897], Tmin=(298.15,'K'), Tmax=(838.63,'K')), NASAPolynomial(coeffs=[4.69261,0.0261834,-1.63334e-05,5.44335e-09,-7.85768e-13,-20966.3,2.54931], Tmin=(838.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.487,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215456,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.55157608185292 [kcal/mol] +Sf298: 73.11987360799824 [cal/(mol-K)] +O 10.21108624 12.58836466 12.58836466 +O 12.98222302 12.8412393 12.8412393 +N 12.03632171 11.06747671 11.06747671 +N 13.16459031 11.77252043 11.77252043 +C 10.70604948 11.51998732 11.51998732 +H 10.76736735 11.79388807 11.79388807 +H 10.02532299 10.68143393 10.68143393 +H 12.17691359 10.24963553 10.24963553 +H 10.71941442 13.37782523 13.37782523 +""", +) + + +entry( + index = 111, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.9282,0.0425167,-3.80588e-05,1.96025e-08,-4.43639e-12,-14973,7.10027], Tmin=(298.15,'K'), Tmax=(909.665,'K')), NASAPolynomial(coeffs=[0.491037,0.0318788,-2.05173e-05,6.74683e-09,-9.03301e-13,-15413.2,-4.34211], Tmin=(909.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.129,'kJ/mol'), Cp0=(0.00251816,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.739318290004448 [kcal/mol] +Sf298: 14.42588281431995 [cal/(mol-K)] +44 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01017695 1.6420293 12.618335 +Pt 2.84478574 1.6425524 12.62002573 +Pt 5.66330493 1.64168171 12.6240638 +Pt 1.41605792 4.08508123 12.59493255 +Pt 4.25329035 4.08434716 12.62336281 +Pt 7.07414253 4.08448696 12.62428 +Pt 2.83402593 6.54088237 12.59510206 +Pt 5.66384011 6.52492224 12.61987251 +Pt 8.49304955 6.540289 12.59605075 +Pt 0.00092919 0.00121345 14.93152186 +Pt 2.83358557 0.00140864 14.93159764 +Pt 5.6640188 -0.02793742 14.92280721 +Pt 1.41711826 2.4545569 14.93149851 +Pt 4.22169853 2.43990564 15.06133757 +Pt 7.10358616 2.43930998 15.05407721 +Pt 2.80525127 4.92137196 14.91802258 +Pt 5.66368958 4.93527504 15.0607866 +Pt 8.52126341 4.92043354 14.92291746 +C 5.70883792 3.24423553 17.69921744 +C 4.5340976 3.95939181 18.39050649 +C 5.66479235 3.27012386 16.19862083 +H 5.74357477 2.1929869 18.01076736 +H 6.65847906 3.69844355 18.00893689 +H 4.65634651 3.88566951 19.47339671 +H 3.58129765 3.50286856 18.11636033 +H 4.50316354 5.01525822 18.11557532 +""", +) + + +entry( + index = 112, + label = "C=C=CC=C=C", + molecule = """ +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14011,0.080399,-9.96237e-05,6.80273e-08,-1.89384e-11,37136.9,42.8157], Tmin=(298.15,'K'), Tmax=(848.636,'K')), NASAPolynomial(coeffs=[5.15791,0.0365736,-2.21609e-05,7.17491e-09,-1.01201e-12,35558.8,-0.515886], Tmin=(848.636,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(307.269,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 76.94360435706388 [kcal/mol] +Sf298: 78.15139836646172 [cal/(mol-K)] +C 12.31631006 13.06545853 13.06545853 +C 13.78712595 13.00043658 13.00043658 +C 10.69472303 11.03067821 11.03067821 +C 15.2193674 10.81150247 10.81150247 +C 11.49971166 12.04548896 12.04548896 +C 14.51629237 11.90739658 11.90739658 +H 11.88178807 14.05660918 14.05660918 +H 14.2954127 13.95605445 13.95605445 +H 10.36846076 10.69611048 10.69611048 +H 10.3184533 10.47594495 10.47594495 +H 15.549403 10.40634804 10.40634804 +H 15.50075055 10.26008201 10.26008201 +""", +) + + +entry( + index = 113, + label = "O=NNC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23408,0.0677673,-0.000104563,8.3092e-08,-2.60083e-11,-2442.6,35.4661], Tmin=(298.15,'K'), Tmax=(776.819,'K')), NASAPolynomial(coeffs=[7.01453,0.0201444,-1.26052e-05,4.17419e-09,-6.10549e-13,-3879.51,-6.81744], Tmin=(776.819,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.4588,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189611,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.7291271979659355 [kcal/mol] +Sf298: 77.44509923083264 [cal/(mol-K)] +O 9.71038278 13.34624996 13.34624996 +O 14.39717925 12.16413183 12.16413183 +N 11.05831979 11.66182019 11.66182019 +N 10.81790625 12.90851541 12.90851541 +C 12.32117788 11.04681824 11.04681824 +C 13.41818877 11.64698913 11.64698913 +H 10.30970583 11.24415204 11.24415204 +H 12.42899 10.13344847 10.13344847 +""", +) + + +entry( + index = 114, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63433,0.0639456,-6.89258e-05,4.27548e-08,-1.11797e-11,-14859.7,41.3273], Tmin=(298.15,'K'), Tmax=(878.938,'K')), NASAPolynomial(coeffs=[2.51642,0.0359523,-2.11494e-05,6.51478e-09,-8.71206e-13,-15940.9,12.4476], Tmin=(878.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.078,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.090388523115074 [kcal/mol] +Sf298: 73.47240275459286 [cal/(mol-K)] +O 14.48632098 12.42123269 12.42123269 +C 12.90955503 10.89060837 10.89060837 +C 11.8181908 11.91115015 11.91115015 +C 14.24737577 11.32989872 11.32989872 +C 10.6501626 11.71213801 11.71213801 +H 12.63253162 9.94893829 9.94893829 +H 13.11374995 10.61699612 10.61699612 +H 12.03038298 12.87425301 12.87425301 +H 15.03946946 10.5493394 10.5493394 +H 10.40506993 10.76643173 10.76643173 +H 9.89538854 12.48720469 12.48720469 +""", +) + + +entry( + index = 115, + label = "C=C(O)C=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.98365,0.0856762,-9.56644e-05,6.00791e-08,-1.56439e-11,-17439.8,46.6353], Tmin=(298.15,'K'), Tmax=(890.558,'K')), NASAPolynomial(coeffs=[4.10503,0.0448488,-2.68891e-05,8.58811e-09,-1.18745e-12,-19058.4,3.84217], Tmin=(890.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.146,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.504125791810278 [kcal/mol] +Sf298: 79.53967227558715 [cal/(mol-K)] +O 11.67056496 11.11942612 11.11942612 +C 15.7303735 11.03668521 11.03668521 +C 14.30176094 11.0822717 11.0822717 +C 11.88798517 11.59165282 11.59165282 +C 13.28507968 11.54155523 11.54155523 +C 10.90110017 12.06087428 12.06087428 +H 15.85128066 11.38866295 11.38866295 +H 16.12653982 10.01732876 10.01732876 +H 16.36265818 11.65240773 11.65240773 +H 14.09239009 10.71799485 10.71799485 +H 13.4785891 11.91010756 11.91010756 +H 11.1274016 12.41974973 12.41974973 +H 9.86939649 12.09662555 12.09662555 +H 10.72795088 11.18996792 11.18996792 +""", +) + + +entry( + index = 116, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80187,0.052532,-4.81119e-05,2.42714e-08,-5.14683e-12,-10701,15.2092], Tmin=(298.15,'K'), Tmax=(1038.13,'K')), NASAPolynomial(coeffs=[1.22511,0.033162,-2.01232e-05,6.29691e-09,-8.1812e-13,-11744.7,-9.23098], Tmin=(1038.13,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.0281,'kJ/mol'), Cp0=(0.00228317,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.63438734948665 [kcal/mol] +Sf298: 14.450706275941975 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01703831 1.64761341 12.61981077 +Pt 2.83034423 1.63698461 12.57644024 +Pt 5.68012376 1.64932794 12.62792315 +Pt 1.41715135 4.08989919 12.58488772 +Pt 4.26449864 4.09944986 12.6273759 +Pt 7.065369 4.08356129 12.65347851 +Pt 2.83249649 6.5425959 12.59402664 +Pt 5.66207257 6.52252009 12.62113613 +Pt 8.49480702 6.54393979 12.58555852 +Pt -0.00258863 0.00644311 14.91338864 +Pt 2.82641277 0.00841279 14.91014869 +Pt 5.65657323 0.00213441 14.91487558 +Pt 1.41500158 2.45390998 14.90826848 +Pt 4.22872114 2.44766845 14.90024983 +Pt 7.07703495 2.45665486 15.12890626 +Pt 2.82230272 4.90807849 14.91380044 +Pt 5.65551307 4.91087645 15.12792462 +Pt 8.49779445 4.91450978 14.89873703 +C 5.85892677 3.38938944 17.73740128 +C 7.05666553 2.6062246 17.22467975 +C 5.74903878 4.81705485 17.22524437 +H 5.94653613 3.44205765 18.83959214 +H 4.93125494 2.84093275 17.53794688 +H 8.00236195 3.08982638 17.48229817 +H 7.06282615 1.57675042 17.58735714 +H 4.84294731 5.31278229 17.57867799 +H 6.62275064 5.41673471 17.49341271 +""", +) + + +entry( + index = 117, + label = "[O-]N=[NH+]N=C", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51616,0.0598583,-8.36322e-05,6.21911e-08,-1.85077e-11,22334,35.946], Tmin=(298.15,'K'), Tmax=(806.992,'K')), NASAPolynomial(coeffs=[5.05444,0.0223332,-1.38821e-05,4.56955e-09,-6.5697e-13,21112.1,1.04575], Tmin=(806.992,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(185.088,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.93416901668892 [kcal/mol] +Sf298: 72.03165447029951 [cal/(mol-K)] +O 14.52788035 10.50389778 10.50389778 +N 12.83412898 10.99653583 10.99653583 +N 11.89038852 10.44563091 10.44563091 +N 14.19383318 11.00596845 11.00596845 +C 10.67583222 10.51666358 10.51666358 +H 12.60671834 11.40803896 11.40803896 +H 10.36873481 10.99100565 10.99100565 +H 9.9151316 10.07113601 10.07113601 +""", +) + + +entry( + index = 118, + label = "CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91776,0.0670804,-6.44493e-05,3.74105e-08,-9.49969e-12,-26626.9,43.8204], Tmin=(298.15,'K'), Tmax=(884.019,'K')), NASAPolynomial(coeffs=[1.35465,0.043222,-2.39635e-05,6.87653e-09,-8.64049e-13,-27559,19.0344], Tmin=(884.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.102,'kJ/mol'), Cp0=(0.00034472,'J/(mol*K)'), CpInf=(0.00318823,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.30642929808473 [kcal/mol] +Sf298: 77.38196079277483 [cal/(mol-K)] +O 14.91798475 12.07199862 12.07199862 +C 11.76478378 10.92409683 10.92409683 +C 12.99592746 10.96361918 10.96361918 +C 10.80854579 12.11287997 12.11287997 +C 13.89998817 12.14022735 12.14022735 +H 12.11688363 10.85788495 10.85788495 +H 11.22494422 9.99601211 9.99601211 +H 13.57667658 10.04687814 10.04687814 +H 12.65038197 11.02910837 11.02910837 +H 11.2731855 13.05346398 13.05346398 +H 10.47639737 12.22515728 12.22515728 +H 9.92080593 11.97212059 11.97212059 +H 13.57769835 13.11767209 13.11767209 +""", +) + + +entry( + index = 119, + label = "C#CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53824,0.0432763,-6.14808e-05,4.95728e-08,-1.60535e-11,19177.2,28.9868], Tmin=(298.15,'K'), Tmax=(754.563,'K')), NASAPolynomial(coeffs=[3.60344,0.0160204,-7.2999e-06,1.70419e-09,-1.94156e-13,18401.3,5.62906], Tmin=(754.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(159.242,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163727,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.118225842243724 [kcal/mol] +Sf298: 61.19686512533511 [cal/(mol-K)] +C 10.49607776 10.77220967 10.77220967 +C 11.93649738 10.5609098 10.5609098 +C 13.12568962 10.3592746 10.3592746 +H 10.0805577 10.71517999 10.71517999 +H 9.99930402 10.01552602 10.01552602 +H 10.24675102 11.75377713 11.75377713 +H 14.17506977 10.19977816 10.19977816 +""", +) + + +entry( + index = 120, + label = "OON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43322,0.0512889,-8.41398e-05,6.9788e-08,-2.25288e-11,6372.29,30.0357], Tmin=(298.15,'K'), Tmax=(760.566,'K')), NASAPolynomial(coeffs=[5.99327,0.0122323,-7.11384e-06,2.2735e-09,-3.37193e-13,5242.59,-3.76049], Tmin=(760.566,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.0928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.117291061093663 [kcal/mol] +Sf298: 67.54479101771636 [cal/(mol-K)] +O 12.35320733 10.31316304 10.31316304 +O 12.71986439 11.39865407 11.39865407 +N 10.82326338 9.89259938 9.89259938 +N 10.27498984 10.54179385 10.54179385 +H 13.27402593 10.93849416 10.93849416 +H 10.89211047 11.27547491 11.27547491 +""", +) + + +entry( + index = 121, + label = "COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45283,0.0454681,-6.56498e-05,5.3501e-08,-1.75662e-11,-5491.72,31.0151], Tmin=(298.15,'K'), Tmax=(742.019,'K')), NASAPolynomial(coeffs=[3.8009,0.0171475,-8.40076e-06,2.06688e-09,-2.37471e-13,-6271.41,7.2364], Tmin=(742.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.7472,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.719212554604237 [kcal/mol] +Sf298: 67.18754192096617 [cal/(mol-K)] +O 12.02757487 9.91233943 9.91233943 +N 14.25585259 10.95741577 10.95741577 +C 10.86850072 10.82353634 10.82353634 +C 13.18664666 10.48806265 10.48806265 +H 10.85345061 11.38361446 11.38361446 +H 10.93400404 11.48955992 11.48955992 +H 10.00547212 10.16946687 10.16946687 +""", +) + + +entry( + index = 122, + label = "COCOOCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97376,0.093639,-0.000108072,7.08956e-08,-1.93473e-11,-59616,48.7886], Tmin=(298.15,'K'), Tmax=(854.439,'K')), NASAPolynomial(coeffs=[4.68886,0.0483979,-2.86386e-05,8.91016e-09,-1.20858e-12,-61267,3.69337], Tmin=(854.439,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-497.583,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00370502,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.78713766942683 [kcal/mol] +Sf298: 87.72653315302705 [cal/(mol-K)] +O 11.70458118 11.6312068 11.6312068 +O 13.72655853 10.88142034 10.88142034 +O 14.96140027 11.3681323 11.3681323 +O 17.22542627 11.38353662 11.38353662 +C 12.93397659 12.07131623 12.07131623 +C 16.04025186 11.00221657 11.00221657 +C 10.84255371 11.08570362 11.08570362 +H 13.39943177 12.66178857 12.66178857 +H 12.85450006 12.64736749 12.64736749 +H 15.97209493 11.57184969 11.57184969 +H 15.98038133 9.92522009 9.92522009 +H 11.27398127 10.18657406 10.18657406 +H 10.65785121 11.82940272 11.82940272 +H 9.90779332 10.83824908 10.83824908 +H 17.37060525 10.79937865 10.79937865 +""", +) + + +entry( + index = 123, + label = "NNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49759,0.0525886,-6.89317e-05,4.95412e-08,-1.43649e-11,33424.5,35.2187], Tmin=(298.15,'K'), Tmax=(825.465,'K')), NASAPolynomial(coeffs=[3.91169,0.0215314,-1.24968e-05,3.96381e-09,-5.6157e-13,32366.3,5.52681], Tmin=(825.465,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(277.117,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.55479417770056 [kcal/mol] +Sf298: 67.58297271361684 [cal/(mol-K)] +N 11.83912845 10.76320543 10.76320543 +N 10.97681737 11.78783106 11.78783106 +N 13.16064409 10.95545201 10.95545201 +N 13.50277587 12.17444567 12.17444567 +H 11.66194004 9.85584529 9.85584529 +H 11.55404894 12.43921034 12.43921034 +H 10.67285435 12.31799035 12.31799035 +H 14.50490728 12.15592538 12.15592538 +""", +) + + +entry( + index = 124, + label = "C=NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95726,0.046028,-6.08221e-05,4.47091e-08,-1.33771e-11,34877.4,32.7021], Tmin=(298.15,'K'), Tmax=(798.619,'K')), NASAPolynomial(coeffs=[3.29369,0.019729,-1.14284e-05,3.47836e-09,-4.70785e-13,34038.7,8.54981], Tmin=(798.619,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(289.491,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.30743877099262 [kcal/mol] +Sf298: 65.44884618972132 [cal/(mol-K)] +N 11.88319017 11.38508493 11.38508493 +N 12.38716784 10.00245193 10.00245193 +N 13.61503997 9.92624454 9.92624454 +C 10.61258875 11.39809553 11.39809553 +H 10.03193035 10.49112007 10.49112007 +H 10.10202326 12.35362623 12.35362623 +H 14.02294439 10.87089362 10.87089362 +""", +) + + +entry( + index = 125, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87324,0.0775047,-9.4849e-05,6.51702e-08,-1.83958e-11,-11076.3,42.0012], Tmin=(298.15,'K'), Tmax=(836.298,'K')), NASAPolynomial(coeffs=[4.67283,0.0366281,-2.15306e-05,6.72214e-09,-9.23221e-13,-12505.7,2.29938], Tmin=(836.298,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.4435,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292988,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.89039288821019 [kcal/mol] +Sf298: 78.21355484931945 [cal/(mol-K)] +O 14.73366541 13.8931415 13.8931415 +C 11.15175239 13.4108218 13.4108218 +C 11.74429511 12.0248544 12.0248544 +C 13.20232291 11.9306926 11.9306926 +C 10.98029486 10.91948391 10.91948391 +C 14.01053247 12.97379623 12.97379623 +H 11.52465567 13.98268752 13.98268752 +H 11.42210657 13.97001538 13.97001538 +H 10.06480995 13.37174556 13.37174556 +H 13.68901032 10.96198563 10.96198563 +H 9.90365007 10.99486853 10.99486853 +H 11.40546942 9.92363073 9.92363073 +""", +) + + +entry( + index = 126, + label = "CC=CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.59128,0.080765,-8.60546e-05,5.32074e-08,-1.39221e-11,23707,45.9871], Tmin=(298.15,'K'), Tmax=(877.502,'K')), NASAPolynomial(coeffs=[3.01901,0.0460686,-2.6735e-05,8.133e-09,-1.07829e-12,22371.6,10.2675], Tmin=(877.502,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.18,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.205210185762326 [kcal/mol] +Sf298: 80.51960791341004 [cal/(mol-K)] +N 11.16827544 11.09952116 11.09952116 +N 12.32526336 10.63462885 10.63462885 +C 15.9780262 11.54441518 11.54441518 +C 10.9645157 12.56953746 12.56953746 +C 14.66059643 10.85232452 10.85232452 +C 13.4701535 11.46141174 11.46141174 +H 15.87479328 12.62933555 12.62933555 +H 16.60731552 11.28382552 11.28382552 +H 16.52496617 11.21555531 11.21555531 +H 9.90412209 12.72254653 12.72254653 +H 11.24411956 13.09930851 13.09930851 +H 11.53707398 12.98266523 12.98266523 +H 14.66028412 9.76552717 9.76552717 +H 13.4011612 12.54541844 12.54541844 +""", +) + + +entry( + index = 127, + label = "C=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34123,0.0569104,-6.13383e-05,3.78781e-08,-9.79554e-12,-16782.4,39.0854], Tmin=(298.15,'K'), Tmax=(891.981,'K')), NASAPolynomial(coeffs=[2.37561,0.0312758,-1.82333e-05,5.6639e-09,-7.67416e-13,-17802.3,12.158], Tmin=(891.981,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-140.993,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241265,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.24308950596364 [kcal/mol] +Sf298: 68.75862676763428 [cal/(mol-K)] +O 10.98842845 10.9049214 10.9049214 +C 11.06492858 10.84536941 10.84536941 +C 12.48670802 10.70387347 10.70387347 +C 13.5552078 10.7012668 10.7012668 +H 10.48045284 9.99386813 9.99386813 +H 10.63216692 11.7536154 11.7536154 +H 12.60174152 10.59692754 10.59692754 +H 14.55325603 10.59092939 10.59092939 +H 13.46018045 10.80378256 10.80378256 +H 10.06362187 11.02600075 11.02600075 +""", +) + + +entry( + index = 128, + label = "NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.29316,0.0478565,-8.03637e-05,6.85425e-08,-2.25897e-11,-3357.78,28.49], Tmin=(298.15,'K'), Tmax=(751.345,'K')), NASAPolynomial(coeffs=[5.8533,0.00981098,-4.41036e-06,1.15061e-09,-1.6641e-13,-4431.69,-3.94462], Tmin=(751.345,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.7742,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.377021683385715 [kcal/mol] +Sf298: 64.33728223650353 [cal/(mol-K)] +O 11.80395184 10.21618623 10.21618623 +O 13.15203172 10.76128375 10.76128375 +N 10.83282186 10.88548571 10.88548571 +H 10.25708673 10.15518132 10.15518132 +H 10.28312059 11.44022972 11.44022972 +H 13.3562488 10.18324683 10.18324683 +""", +) + + +entry( + index = 129, + label = "NCC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90818,0.0723315,-8.38967e-05,5.5435e-08,-1.51559e-11,18628.1,41.9699], Tmin=(298.15,'K'), Tmax=(857.97,'K')), NASAPolynomial(coeffs=[3.82452,0.0362777,-2.08586e-05,6.44903e-09,-8.81102e-13,17301.3,5.84918], Tmin=(857.97,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.353,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.8180223363589 [kcal/mol] +Sf298: 75.5005840717275 [cal/(mol-K)] +N 9.71488602 11.94842962 11.94842962 +C 10.84595965 11.03116421 11.03116421 +C 12.03489079 11.2372916 11.2372916 +C 14.48144306 11.73145369 11.73145369 +C 13.25612842 11.49869328 11.49869328 +H 10.4649622 10.0123996 10.0123996 +H 11.17331493 11.1233386 11.1233386 +H 11.82886073 11.16250584 11.16250584 +H 10.03429079 12.91188258 12.91188258 +H 9.32999969 11.82421152 11.82421152 +H 15.17613131 10.92006721 10.92006721 +H 14.85047285 12.74117496 12.74117496 +""", +) + + +entry( + index = 130, + label = "C=COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14256,0.0543858,-5.66992e-05,3.46979e-08,-9.02448e-12,-15665.1,38.2799], Tmin=(298.15,'K'), Tmax=(881.554,'K')), NASAPolynomial(coeffs=[1.88549,0.0315738,-1.78879e-05,5.35046e-09,-7.02761e-13,-16551.7,14.6558], Tmin=(881.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-131.596,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241261,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.05845279794891 [kcal/mol] +Sf298: 68.26872035496955 [cal/(mol-K)] +O 11.82169006 12.26748446 12.26748446 +C 10.86290914 11.35713341 11.35713341 +C 13.07458528 11.77903313 11.77903313 +C 13.53380987 10.54344988 10.54344988 +H 10.67625879 10.52414346 10.52414346 +H 9.95180942 11.93462519 11.93462519 +H 11.20608526 10.96706923 10.96706923 +H 13.6999256 12.56433004 12.56433004 +H 12.9335044 9.74416925 9.74416925 +H 14.56614985 10.32283883 10.32283883 +""", +) + + +entry( + index = 131, + label = "CC=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10139,0.0625295,-7.50887e-05,5.12105e-08,-1.44604e-11,7195.46,39.1893], Tmin=(298.15,'K'), Tmax=(832.4,'K')), NASAPolynomial(coeffs=[3.48153,0.0308969,-1.8088e-05,5.56009e-09,-7.50338e-13,6099.5,8.6379], Tmin=(832.4,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.7537,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241286,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.850461131771088 [kcal/mol] +Sf298: 74.01014619281256 [cal/(mol-K)] +O 14.81148509 12.90872887 12.90872887 +N 13.57968742 12.76810633 12.76810633 +C 10.71145035 12.10563749 12.10563749 +C 11.84043725 11.13161735 11.13161735 +C 13.16013505 11.41712612 11.41712612 +H 11.04643672 13.1376788 13.1376788 +H 10.0508254 11.91214849 11.91214849 +H 10.09934297 11.95315747 11.95315747 +H 11.56659419 10.07986638 10.07986638 +H 13.93355974 10.65243946 10.65243946 +""", +) + + +entry( + index = 132, + label = "C=C(O)OCOC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.45092,0.0952392,-0.000108367,6.87563e-08,-1.80312e-11,-59618.6,50.0224], Tmin=(298.15,'K'), Tmax=(885.553,'K')), NASAPolynomial(coeffs=[4.80545,0.0489042,-2.9869e-05,9.65182e-09,-1.34272e-12,-61434.8,1.78964], Tmin=(885.553,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-497.996,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00370573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.9459909140545 [kcal/mol] +Sf298: 85.66565579363989 [cal/(mol-K)] +O 11.44943429 12.15886699 12.15886699 +O 13.25580293 12.63419667 12.63419667 +O 14.05959941 11.10933751 11.10933751 +C 12.3098087 13.15905089 13.15905089 +C 10.50166366 11.64744254 11.64744254 +C 14.33214482 11.93794485 11.93794485 +C 15.55088351 12.06114824 12.06114824 +H 12.81959417 13.59640421 13.59640421 +H 11.74540377 13.90935089 13.90935089 +H 9.8448558 12.45175931 12.45175931 +H 11.011478 11.19345071 11.19345071 +H 9.91346396 10.89714159 10.89714159 +H 16.35937994 11.44131034 11.44131034 +H 15.72497754 12.77329323 12.77329323 +H 13.09651245 11.06777652 11.06777652 +""", +) + + +entry( + index = 133, + label = "CN=NN=C", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89095,0.0626522,-7.74197e-05,5.46923e-08,-1.5967e-11,32413.3,38.5273], Tmin=(298.15,'K'), Tmax=(810.826,'K')), NASAPolynomial(coeffs=[3.71719,0.0300507,-1.71045e-05,5.09766e-09,-6.74662e-13,31341.7,8.03297], Tmin=(810.826,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(268.617,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241278,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 67.07027378387124 [kcal/mol] +Sf298: 74.99920079657248 [cal/(mol-K)] +N 13.94884277 10.61317906 10.61317906 +N 11.84946214 9.93198545 9.93198545 +N 12.95968822 10.09999164 10.09999164 +C 15.12272023 10.66256318 10.66256318 +C 10.97994242 10.86260515 10.86260515 +H 14.91055446 10.29800493 10.29800493 +H 15.47340708 11.69625742 11.69625742 +H 15.91174518 10.06417263 10.06417263 +H 11.10485743 11.82195638 11.82195638 +H 10.07336579 10.67999518 10.67999518 +""", +) + + +entry( + index = 134, + label = "N=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50303,0.0569369,-7.71259e-05,5.64379e-08,-1.66274e-11,-5682.64,35.9288], Tmin=(298.15,'K'), Tmax=(812.44,'K')), NASAPolynomial(coeffs=[4.46865,0.0226153,-1.37638e-05,4.44922e-09,-6.31121e-13,-6815.55,3.74201], Tmin=(812.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-47.9256,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.897355506820633 [kcal/mol] +Sf298: 70.8967094415705 [cal/(mol-K)] +O 9.97737818 12.93145709 12.93145709 +N 13.50908737 12.058438 12.058438 +C 12.86045958 10.9617044 10.9617044 +C 11.40413648 10.90187864 10.90187864 +C 10.64809602 11.98638226 11.98638226 +H 13.33450708 9.9826415 9.9826415 +H 10.8868356 9.9655222 9.9655222 +H 14.51412484 11.88896528 11.88896528 +""", +) + + +entry( + index = 135, + label = "O=NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49927,0.071486,-0.000111279,8.75152e-08,-2.69643e-11,19491.3,36.7432], Tmin=(298.15,'K'), Tmax=(789.032,'K')), NASAPolynomial(coeffs=[7.67827,0.0198907,-1.31928e-05,4.64019e-09,-7.05788e-13,17885.2,-9.94594], Tmin=(789.032,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(161.79,'kJ/mol'), Cp0=(0.000344921,'J/(mol*K)'), CpInf=(0.00189583,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.9277855913845 [kcal/mol] +Sf298: 78.66410294574062 [cal/(mol-K)] +O 10.97743779 13.22171764 13.22171764 +O 13.29666394 12.31097648 12.31097648 +N 10.89818054 11.60273059 11.60273059 +N 12.09615064 11.04901708 11.04901708 +N 10.4447714 12.85307047 12.85307047 +N 13.34316661 11.58268616 11.58268616 +H 10.69435111 11.49797655 11.49797655 +H 12.11800868 10.73710086 10.73710086 +""", +) + + +entry( + index = 136, + label = "O=C(O[Pt])O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.872601,0.0328935,-4.51981e-05,3.10443e-08,-8.53366e-12,-65528.7,-4.63242], Tmin=(298.15,'K'), Tmax=(841.643,'K')), NASAPolynomial(coeffs=[4.78785,0.0142858,-1.20349e-05,4.77563e-09,-7.30875e-13,-66187.7,-22.8463], Tmin=(841.643,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-543.744,'kJ/mol'), Cp0=(0.00342586,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.47856393872844 [kcal/mol] +Sf298: 16.675207437555695 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00799642 1.5998155 12.60450287 +Pt 2.83127614 1.59339438 12.5832839 +Pt 5.67051588 1.59984716 12.6046428 +Pt 1.40792142 4.04470549 12.5800544 +Pt 4.25460965 4.04470748 12.58023246 +Pt 7.07805396 4.04708568 12.60592076 +Pt 2.83131046 6.49779054 12.5879395 +Pt 5.64013502 6.52153752 12.64090941 +Pt 8.51600446 6.52153154 12.64076346 +Pt 0.03905378 -0.15484224 14.945137 +Pt 2.83133991 -0.10529994 14.95067543 +Pt 5.62345596 -0.15493362 14.94530872 +Pt 1.43351687 2.34067825 14.90376389 +Pt 4.22896188 2.3406429 14.90387242 +Pt 7.07822309 2.41294998 14.92526365 +Pt 2.83117173 4.73686902 14.87557947 +Pt 5.65983447 4.79835906 14.92772748 +Pt 8.49644353 4.79841796 14.92769914 +O 7.07863799 2.22716944 16.98519575 +O 7.07871088 -0.06784513 16.64593761 +O 7.0796178 0.80235432 18.69861795 +C 7.07919419 1.02187031 17.49956412 +""", +) + + +entry( + index = 137, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.964405,0.0274192,-2.24353e-05,1.03912e-08,-2.08172e-12,-5727.85,11.1343], Tmin=(298.15,'K'), Tmax=(1056.67,'K')), NASAPolynomial(coeffs=[1.12189,0.0195232,-1.12289e-05,3.32249e-09,-4.09667e-13,-6168.84,0.953642], Tmin=(1056.67,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.6814,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.888676876635353 [kcal/mol] +Sf298: 25.63943653248653 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01856323 1.62384806 12.56617847 +Pt 2.85502495 1.6463228 12.64697904 +Pt 5.64403887 1.64386446 12.61328005 +Pt 1.40197119 4.08511506 12.58347106 +Pt 4.24913494 4.08522901 12.63352073 +Pt 7.06087779 4.0977828 12.61318033 +Pt 2.82556857 6.55098675 12.58352071 +Pt 5.6642721 6.51213007 12.64686074 +Pt 8.48411433 6.54395844 12.60256697 +Pt -0.00714228 0.00333347 14.92763652 +Pt 2.81682329 0.00866346 14.9483733 +Pt 5.63947245 0.01748929 14.92478978 +Pt 1.40935794 2.45663543 14.92763902 +Pt 4.235388 2.49566125 15.1293032 +Pt 7.12840216 2.42287577 14.85543601 +Pt 2.75847267 4.94596772 14.87561956 +Pt 5.61957287 4.89346257 15.12847823 +Pt 8.46733566 4.91513566 14.92467856 +C 4.13914462 4.14972608 17.7667639 +C 5.03115294 3.63633317 16.66378399 +H 3.24285831 4.66834576 17.41913353 +H 3.82811121 3.30616492 18.39567873 +H 4.71405701 4.83904484 18.39860564 +H 5.90598231 3.13078651 17.08567891 + + The two lowest frequencies, 0.0 and 82.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 138, + label = "CNC(O)C", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4116,0.0756923,-7.76235e-05,4.7114e-08,-1.22023e-11,-26695.4,44.5072], Tmin=(298.15,'K'), Tmax=(883.929,'K')), NASAPolynomial(coeffs=[2.45195,0.0446327,-2.49158e-05,7.36111e-09,-9.58963e-13,-27908.8,12.2414], Tmin=(883.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.872,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344688,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.17059604903413 [kcal/mol] +Sf298: 77.25286122326503 [cal/(mol-K)] +O 13.72924039 12.94914143 12.94914143 +N 11.80812093 11.59308378 11.59308378 +C 13.01077309 12.00050034 12.00050034 +C 13.99636716 10.88307501 10.88307501 +C 10.79845759 10.89345621 10.89345621 +H 12.66092719 12.47173359 12.47173359 +H 13.52544457 10.13222538 10.13222538 +H 14.86559203 11.2829254 11.2829254 +H 14.3395844 10.40169409 10.40169409 +H 9.93888639 10.67039696 10.67039696 +H 11.14160429 9.95186921 9.95186921 +H 10.45922905 11.55060221 11.55060221 +H 12.07778785 11.02728977 11.02728977 +H 13.06608725 13.56128405 13.56128405 +""", +) + + +entry( + index = 139, + label = "CCCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.47685,0.0911753,-6.71735e-05,2.80392e-08,-5.06378e-12,-16704.3,56.0598], Tmin=(298.15,'K'), Tmax=(934.27,'K')), NASAPolynomial(coeffs=[-1.111,0.0709146,-3.89997e-05,1.1043e-08,-1.34744e-12,-17825.3,29.9039], Tmin=(934.27,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.353,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00499847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.057764206637152 [kcal/mol] +Sf298: 86.61346032463697 [cal/(mol-K)] +C 14.53503144 11.48385541 11.48385541 +C 13.10178172 11.31343682 11.31343682 +C 15.60638893 11.22685367 11.22685367 +C 12.03313459 11.64511424 11.64511424 +C 17.03548087 11.34769889 11.34769889 +C 10.60086989 11.4695619 11.4695619 +H 15.46571893 11.93256883 11.93256883 +H 15.4624607 10.2260246 10.2260246 +H 14.6963356 10.8037769 10.8037769 +H 14.66014744 12.49979168 12.49979168 +H 12.9538299 11.95512131 11.95512131 +H 12.9615593 10.28124454 10.28124454 +H 12.17547903 12.67824207 12.67824207 +H 12.18651735 11.01217869 11.01217869 +H 17.77341032 11.17420955 11.17420955 +H 17.21907916 10.61926772 10.61926772 +H 17.21875595 12.34285131 12.34285131 +H 10.40830841 12.11612698 12.11612698 +H 9.87046179 11.71992546 11.71992546 +H 10.41548965 10.43764279 10.43764279 +""", +) + + +entry( + index = 140, + label = "CNN=NC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49757,0.0685011,-7.71286e-05,5.13364e-08,-1.4414e-11,23646.2,41.0497], Tmin=(298.15,'K'), Tmax=(831.458,'K')), NASAPolynomial(coeffs=[3.02746,0.0371131,-2.05078e-05,5.94162e-09,-7.66089e-13,22561,10.7739], Tmin=(831.458,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.332,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00292925,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.798495120169996 [kcal/mol] +Sf298: 76.58046577751955 [cal/(mol-K)] +N 13.64788798 11.30716537 11.30716537 +N 11.81230805 9.94566046 9.94566046 +N 13.06811477 10.06679715 10.06679715 +C 15.06233174 11.34089713 11.34089713 +C 10.98334556 11.16381068 11.16381068 +H 15.22876863 11.36245913 11.36245913 +H 15.52204743 12.22185667 12.22185667 +H 15.53041249 10.44659263 10.44659263 +H 11.19440058 11.79612289 11.79612289 +H 9.94319464 10.84945054 10.84945054 +H 11.12829859 11.76716091 11.76716091 +H 13.09027393 12.10287585 12.10287585 +""", +) + + +entry( + index = 141, + label = "CN=NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26499,0.0672446,-0.000100369,8.02469e-08,-2.54823e-11,7019.92,34.6945], Tmin=(298.15,'K'), Tmax=(766.812,'K')), NASAPolynomial(coeffs=[6.379,0.0221561,-1.21736e-05,3.57278e-09,-4.85711e-13,5694.2,-4.71306], Tmin=(766.812,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.1661,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.07329123719023 [kcal/mol] +Sf298: 75.5744788396275 [cal/(mol-K)] +O 14.16679897 10.09151942 10.09151942 +O 15.2865116 10.87568307 10.87568307 +N 12.00509793 10.20867932 10.20867932 +N 12.96676482 10.89330336 10.89330336 +C 10.72191963 10.89419462 10.89419462 +H 10.11361488 10.25659588 10.25659588 +H 10.83889283 11.88499474 11.88499474 +H 10.22494294 10.96451705 10.96451705 +H 15.54711144 11.34648564 11.34648564 +""", +) + + +entry( + index = 142, + label = "OC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60872,0.0576726,-7.77178e-05,5.62291e-08,-1.63701e-11,-40961.4,36.3655], Tmin=(298.15,'K'), Tmax=(820.457,'K')), NASAPolynomial(coeffs=[4.50236,0.0230043,-1.43364e-05,4.72902e-09,-6.7783e-13,-42128.3,3.46578], Tmin=(820.457,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.323,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189608,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.01218371781094 [kcal/mol] +Sf298: 70.94864053218413 [cal/(mol-K)] +O 14.13778894 12.01191955 12.01191955 +O 13.35258107 9.97423143 9.97423143 +N 11.99725834 11.85481916 11.85481916 +C 13.17588844 11.15684779 11.15684779 +C 10.99027593 11.78825229 11.78825229 +H 10.98634098 11.24277647 11.24277647 +H 10.07263604 12.29096527 12.29096527 +H 14.94800222 11.48381547 11.48381547 +""", +) + + +entry( + index = 143, + label = "CC(NN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28289,0.0773309,-8.86418e-05,5.79377e-08,-1.56687e-11,-14865.8,43.3253], Tmin=(298.15,'K'), Tmax=(866.453,'K')), NASAPolynomial(coeffs=[4.01291,0.0390329,-2.234e-05,6.92335e-09,-9.49312e-13,-16303.4,4.49218], Tmin=(866.453,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.333,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318817,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.59586835927314 [kcal/mol] +Sf298: 76.53578890119736 [cal/(mol-K)] +O 12.18382712 12.23356344 12.23356344 +N 13.16247084 11.21550492 11.21550492 +N 14.50674861 11.4854631 11.4854631 +C 12.16897346 11.11687017 11.11687017 +C 10.78574678 10.91731938 10.91731938 +H 12.44281967 10.26815083 10.26815083 +H 10.76341269 10.01322758 10.01322758 +H 10.03859039 10.8359208 10.8359208 +H 10.52075351 11.76567346 11.76567346 +H 12.91440585 11.94654417 11.94654417 +H 14.48188952 12.01659967 12.01659967 +H 14.94080089 10.5893826 10.5893826 +H 11.78603071 12.99860115 12.99860115 +""", +) + + +entry( + index = 144, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0988348,0.0269116,-3.53468e-05,2.42217e-08,-6.70706e-12,-57027.8,6.83149], Tmin=(298.15,'K'), Tmax=(836.667,'K')), NASAPolynomial(coeffs=[3.12582,0.0124402,-9.40262e-06,3.54939e-09,-5.30205e-13,-57534.3,-7.23223], Tmin=(836.667,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-474.261,'kJ/mol'), Cp0=(8.31587,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.42387019048606 [kcal/mol] +Sf298: 27.91065685720407 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00907635 1.64293028 12.62645857 +Pt 2.83924287 1.63384533 12.58704967 +Pt 5.6868748 1.64253113 12.62877955 +Pt 1.42270218 4.08477396 12.5940599 +Pt 4.25556794 4.08596807 12.59588507 +Pt 7.08604305 4.06587153 12.63207589 +Pt 2.83781411 6.53854678 12.59420759 +Pt 5.67083861 6.53690974 12.58743143 +Pt 8.50234689 6.53829037 12.58683671 +Pt 0.02240605 -0.01463684 14.91056618 +Pt 2.84617491 -0.0019007 14.92109743 +Pt 5.67029497 -0.00770359 14.91902443 +Pt 1.44183867 2.44854837 14.91061253 +Pt 4.25401419 2.44693105 14.91169411 +Pt 7.09431293 2.45384633 15.12491633 +Pt 2.8463659 4.9027763 14.91791441 +Pt 5.67580474 4.91286082 14.91936672 +Pt 8.51188444 4.91806315 14.91322903 +O 6.01683831 2.47020829 17.74768751 +O 8.28375406 2.4328153 17.7264032 +C 7.22984953 2.44934094 17.12731461 +H 6.19070178 2.46659774 18.70914912 + + The two lowest frequencies, 0.0 and 51.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 145, + label = "C=CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.27812,0.0881663,-7.185e-05,3.36127e-08,-6.86066e-12,-4578.71,53.929], Tmin=(298.15,'K'), Tmax=(1052.56,'K')), NASAPolynomial(coeffs=[0.657586,0.0618025,-3.42702e-05,9.80486e-09,-1.20457e-12,-6038.42,20.1145], Tmin=(1052.56,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.4348,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448099,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.171457141629749 [kcal/mol] +Sf298: 82.52500886203079 [cal/(mol-K)] +C 13.04243021 11.64916221 11.64916221 +C 11.63331542 11.06033437 11.06033437 +C 13.93442554 11.36667028 11.36667028 +C 10.77496391 11.28755719 11.28755719 +C 15.32024528 11.92328491 11.92328491 +C 15.8546414 12.89018076 12.89018076 +H 11.13443789 11.49800437 11.49800437 +H 11.70906436 9.98458999 9.98458999 +H 12.97577406 12.73395999 12.73395999 +H 13.52706132 11.2474529 11.2474529 +H 13.99377072 10.27955899 10.27955899 +H 13.46637126 11.78175945 11.78175945 +H 10.64400651 12.35540807 12.35540807 +H 11.24005861 10.8418457 10.8418457 +H 9.78185409 10.84661724 10.84661724 +H 15.90981941 11.50061058 11.50061058 +H 16.85722656 13.25932146 13.25932146 +H 15.30431624 13.34674846 13.34674846 +""", +) + + +entry( + index = 146, + label = "NOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19918,0.0766794,-8.18348e-05,5.21094e-08,-1.41132e-11,-10934.9,43.6146], Tmin=(298.15,'K'), Tmax=(854.652,'K')), NASAPolynomial(coeffs=[2.85202,0.0436734,-2.38981e-05,6.90999e-09,-8.89841e-13,-12140,10.7051], Tmin=(854.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-92.6046,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.694341015553892 [kcal/mol] +Sf298: 78.17706943442893 [cal/(mol-K)] +O 12.87281645 10.77906533 10.77906533 +N 14.23455743 10.64012555 10.64012555 +C 11.97878292 11.41459533 11.41459533 +C 10.57305081 11.08848006 11.08848006 +C 12.22691937 12.91860439 12.91860439 +H 12.14652897 10.93859554 10.93859554 +H 9.82836974 11.49705228 11.49705228 +H 10.40675176 11.51732503 11.51732503 +H 10.43287422 10.0086632 10.0086632 +H 13.24475735 13.14364822 13.14364822 +H 12.0554347 13.39943173 13.39943173 +H 11.54899057 13.35846222 13.35846222 +H 14.19161047 10.13334272 10.13334272 +H 14.57588489 11.5777087 11.5777087 +""", +) + + +entry( + index = 147, + label = "O=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.538662,0.040017,-8.54445e-05,8.70238e-08,-3.3602e-11,8121.31,21.6704], Tmin=(298.15,'K'), Tmax=(649.491,'K')), NASAPolynomial(coeffs=[6.54299,0.00303694,-3.58099e-08,-6.46775e-10,1.45139e-13,7341.39,-4.70554], Tmin=(649.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.8605,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861336,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.80040620666464 [kcal/mol] +Sf298: 66.71399667338024 [cal/(mol-K)] +O 12.60862432 11.06324855 11.06324855 +O 10.14743424 11.09117449 11.09117449 +N 12.39294865 9.92320581 9.92320581 +N 10.36463609 9.9457715 9.9457715 +""", +) + + +entry( + index = 148, + label = "NONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.36336,0.0651433,-9.89997e-05,7.77376e-08,-2.40191e-11,16687.8,35.3385], Tmin=(298.15,'K'), Tmax=(787.402,'K')), NASAPolynomial(coeffs=[6.64336,0.0193856,-1.18245e-05,3.92347e-09,-5.8125e-13,15269.5,-5.96025], Tmin=(787.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(138.426,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00189604,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.057179739310584 [kcal/mol] +Sf298: 74.57888082628502 [cal/(mol-K)] +O 11.89838788 10.19683114 10.19683114 +O 14.67582661 11.67915851 11.67915851 +N 13.06537153 10.91889951 10.91889951 +N 10.82378494 10.98171562 10.98171562 +N 13.78706588 10.8353649 10.8353649 +H 13.05618919 11.81865603 11.81865603 +H 10.67195223 10.44214661 10.44214661 +H 10.02664994 10.78130306 10.78130306 +""", +) + + +entry( + index = 149, + label = "CC(O)N", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42748,0.0635647,-7.31748e-05,4.85852e-08,-1.33751e-11,-27806.5,39.0997], Tmin=(298.15,'K'), Tmax=(853.996,'K')), NASAPolynomial(coeffs=[3.2993,0.0320567,-1.78311e-05,5.38043e-09,-7.26912e-13,-28955.4,7.7088], Tmin=(853.996,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.534,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.783116181902145 [kcal/mol] +Sf298: 70.88064865465076 [cal/(mol-K)] +O 11.73096978 12.94282525 12.94282525 +N 10.61627871 11.16959439 11.16959439 +C 11.69350952 11.51776079 11.51776079 +C 13.02049565 10.95530657 10.95530657 +H 11.51694818 11.17094817 11.17094817 +H 13.22111039 11.31061686 11.31061686 +H 13.00379593 9.86184516 9.86184516 +H 13.83023641 11.27878436 11.27878436 +H 10.65365109 10.19088477 10.19088477 +H 9.71022712 11.34299254 11.34299254 +H 11.67782505 13.30334137 13.30334137 +""", +) + + +entry( + index = 150, + label = "NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97788,0.0663678,-9.23005e-05,6.80704e-08,-1.99968e-11,25768.4,38.3314], Tmin=(298.15,'K'), Tmax=(819.321,'K')), NASAPolynomial(coeffs=[5.71027,0.0239519,-1.46473e-05,4.88625e-09,-7.17578e-13,24344.7,-1.85263], Tmin=(819.321,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(213.417,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.929721286287275 [kcal/mol] +Sf298: 74.73183779524474 [cal/(mol-K)] +O 13.77013885 12.79038382 12.79038382 +N 11.73727542 11.5230998 11.5230998 +N 12.95681984 10.94271883 10.94271883 +N 10.82455395 11.54540269 11.54540269 +N 13.97257455 11.5864678 11.5864678 +H 11.99162157 12.47741859 12.47741859 +H 13.06649627 9.94479291 9.94479291 +H 10.92898243 12.41446669 12.41446669 +H 9.89071741 11.50960986 11.50960986 +""", +) + + +entry( + index = 151, + label = "COCONC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56081,0.0829876,-8.69404e-05,5.42829e-08,-1.452e-11,-23438.4,47.9517], Tmin=(298.15,'K'), Tmax=(857.718,'K')), NASAPolynomial(coeffs=[2.7437,0.0489231,-2.73681e-05,7.98044e-09,-1.02429e-12,-24691.4,13.8327], Tmin=(857.718,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.723,'kJ/mol'), Cp0=(0.000344892,'J/(mol*K)'), CpInf=(0.00370521,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.28020192334799 [kcal/mol] +Sf298: 86.02326741966168 [cal/(mol-K)] +O 11.76541148 11.5990083 11.5990083 +O 13.49310973 12.055575 12.055575 +N 14.62818168 11.55383925 11.55383925 +C 12.96284582 11.10516215 11.10516215 +C 15.84580751 11.55486269 11.55486269 +C 10.68594735 11.62149573 11.62149573 +H 13.63059508 10.992644 10.992644 +H 12.8270865 10.13635809 10.13635809 +H 16.05637878 12.58298343 12.58298343 +H 15.80975126 10.92557046 10.92557046 +H 16.65772312 11.20137178 11.20137178 +H 9.8007365 11.9193938 11.9193938 +H 10.87962818 12.33598223 12.33598223 +H 10.53023779 10.62317444 10.62317444 +H 14.38721051 10.59445952 10.59445952 +""", +) + + +entry( + index = 152, + label = "CN=NCC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70715,0.08018,-8.36678e-05,5.047e-08,-1.2902e-11,23663.9,46.5995], Tmin=(298.15,'K'), Tmax=(893.142,'K')), NASAPolynomial(coeffs=[2.79328,0.0465847,-2.72385e-05,8.34431e-09,-1.10907e-12,22324.3,11.2628], Tmin=(893.142,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(194.694,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.03127648846207 [kcal/mol] +Sf298: 80.24503876563047 [cal/(mol-K)] +N 12.43315598 12.28456572 12.28456572 +N 13.61523973 12.09753507 12.09753507 +C 11.75515549 13.30914724 13.30914724 +C 14.30205611 11.07980885 11.07980885 +C 10.56112919 12.76767345 12.76767345 +C 10.19438655 11.48956408 11.48956408 +H 12.46038813 13.78027302 13.78027302 +H 11.41384967 14.07825272 14.07825272 +H 13.66181762 10.6657752 10.6657752 +H 14.6443565 10.2952909 10.2952909 +H 15.19065219 11.54725778 11.54725778 +H 9.97502492 13.53089973 13.53089973 +H 9.31594158 11.20769378 11.20769378 +H 10.74250209 10.69428956 10.69428956 +""", +) + + +entry( + index = 153, + label = "O=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.85331,0.0663143,-0.000108893,8.90031e-08,-2.83284e-11,-65204.5,34.2827], Tmin=(298.15,'K'), Tmax=(768.006,'K')), NASAPolynomial(coeffs=[7.80489,0.0160112,-1.06446e-05,3.71838e-09,-5.66466e-13,-66688,-9.76309], Tmin=(768.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-541.996,'kJ/mol'), Cp0=(0.000344877,'J/(mol*K)'), CpInf=(0.00163796,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.40751873626748 [kcal/mol] +Sf298: 78.25641280154349 [cal/(mol-K)] +O 12.8962914 9.9015534 9.9015534 +O 10.77237273 10.45687862 10.45687862 +O 12.31137466 12.1009571 12.1009571 +O 14.80290503 11.42132027 11.42132027 +N 14.57894162 10.31898025 10.31898025 +C 12.0414622 10.92984448 10.92984448 +H 10.18486113 11.22294638 11.22294638 +""", +) + + +entry( + index = 154, + label = "C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20852,0.0538455,-7.42967e-05,5.64143e-08,-1.72143e-11,29166.5,32.5898], Tmin=(298.15,'K'), Tmax=(791.696,'K')), NASAPolynomial(coeffs=[4.37462,0.0205843,-1.12773e-05,3.34688e-09,-4.56636e-13,28124.2,2.36766], Tmin=(791.696,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(242.002,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.30571479502429 [kcal/mol] +Sf298: 66.01176980604886 [cal/(mol-K)] +C 14.46674303 10.76002548 10.76002548 +C 10.57242396 10.49382032 10.49382032 +C 13.1509044 10.68146834 10.68146834 +C 11.8883967 10.58404846 10.58404846 +H 15.09626318 10.19151945 10.19151945 +H 14.96345026 11.3935767 11.3935767 +H 10.05678598 9.85683828 9.85683828 +H 9.95715185 11.06175523 11.06175523 +""", +) + + +entry( + index = 155, + label = "C=CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84743,0.0814261,-8.5688e-05,5.16036e-08,-1.30957e-11,-37095.5,47.9571], Tmin=(298.15,'K'), Tmax=(900.885,'K')), NASAPolynomial(coeffs=[3.01988,0.0464944,-2.75254e-05,8.56225e-09,-1.15149e-12,-38513,10.8231], Tmin=(900.885,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.581,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.71435859254898 [kcal/mol] +Sf298: 81.93360341452131 [cal/(mol-K)] +O 14.24595847 11.30557993 11.30557993 +O 16.49142177 11.46370675 11.46370675 +C 13.08645549 11.91961041 11.91961041 +C 15.37962243 12.17308878 12.17308878 +C 11.98666818 10.90731026 10.90731026 +C 10.78144851 11.08710669 11.08710669 +H 13.33511284 12.26529107 12.26529107 +H 12.77627221 12.79527195 12.79527195 +H 15.22403515 12.99866035 12.99866035 +H 15.54113062 12.57494514 12.57494514 +H 12.21809013 9.98783723 9.98783723 +H 10.00536478 10.33681035 10.33681035 +H 10.52792421 11.99236394 11.99236394 +H 16.6634636 10.7381831 10.7381831 +""", +) + + +entry( + index = 156, + label = "OC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94254,0.0384169,-4.93326e-05,3.45039e-08,-9.73905e-12,-19076.4,31.8498], Tmin=(298.15,'K'), Tmax=(844.045,'K')), NASAPolynomial(coeffs=[2.76767,0.0160929,-9.65593e-06,3.1627e-09,-4.55222e-13,-19871.4,9.92475], Tmin=(844.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.293,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.40797528790724 [kcal/mol] +Sf298: 60.263774204034156 [cal/(mol-K)] +O 12.2853695 11.3354725 11.3354725 +N 9.93605231 10.89194652 10.89194652 +C 10.97136376 11.60160732 11.60160732 +H 10.8977373 12.59350937 12.59350937 +H 12.35613561 10.45188923 10.45188923 +H 10.13588902 9.9823139 9.9823139 +""", +) + + +entry( + index = 157, + label = "CCC=CCC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.82024,0.0890797,-7.70401e-05,3.95922e-08,-8.97634e-12,-6095.78,52.9927], Tmin=(298.15,'K'), Tmax=(961.087,'K')), NASAPolynomial(coeffs=[0.803177,0.0615136,-3.40172e-05,9.74927e-09,-1.2136e-12,-7368.92,21.3014], Tmin=(961.087,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.5559,'kJ/mol'), Cp0=(0.000344829,'J/(mol*K)'), CpInf=(0.00448085,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.90395647958965 [kcal/mol] +Sf298: 86.02783905148442 [cal/(mol-K)] +C 15.49957301 10.94537978 10.94537978 +C 11.98369923 12.64712983 12.64712983 +C 16.73492964 11.8174478 11.8174478 +C 10.74842812 11.76459419 11.76459419 +C 14.33477282 11.7291976 11.7291976 +C 13.15282221 11.86750717 11.86750717 +H 15.77785896 10.16957095 10.16957095 +H 15.19917538 10.42539576 10.42539576 +H 12.26864741 13.15012134 13.15012134 +H 11.71702708 13.43613414 13.43613414 +H 16.51243061 12.56810317 12.56810317 +H 17.56861074 11.20608438 11.20608438 +H 17.06231897 12.34283093 12.34283093 +H 9.91111033 12.35793356 12.35793356 +H 10.97031431 10.98439238 10.98439238 +H 10.42734884 11.27477305 11.27477305 +H 14.49532342 12.2321489 12.2321489 +H 12.99473982 11.36417463 11.36417463 +""", +) + + +entry( + index = 158, + label = "CCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.18764,0.0857363,-8.37076e-05,4.82708e-08,-1.20021e-11,-50359.5,50.5151], Tmin=(298.15,'K'), Tmax=(905.911,'K')), NASAPolynomial(coeffs=[2.11564,0.0534906,-3.0318e-05,8.98284e-09,-1.16049e-12,-51682.8,16.0023], Tmin=(905.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.067,'kJ/mol'), Cp0=(0.000344918,'J/(mol*K)'), CpInf=(0.00396439,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.87118502394668 [kcal/mol] +Sf298: 85.83817639337045 [cal/(mol-K)] +O 11.90152482 10.52418482 10.52418482 +O 10.08697895 11.95219146 11.95219146 +C 14.29431079 10.79115805 10.79115805 +C 12.9545107 11.48821072 11.48821072 +C 15.4587616 11.78114495 11.78114495 +C 10.61655352 11.00077262 11.00077262 +H 14.40258694 10.02734369 10.02734369 +H 14.287105 10.2707801 10.2707801 +H 12.83937507 12.28404077 12.28404077 +H 12.89223482 11.95004394 11.95004394 +H 15.39496454 12.51595198 12.51595198 +H 15.47256979 12.32785849 12.32785849 +H 16.41525796 11.26445073 11.26445073 +H 10.62318014 11.42629738 11.42629738 +H 9.96220433 10.13235584 10.13235584 +H 10.37725267 12.83658677 12.83658677 +""", +) + + +entry( + index = 159, + label = "CON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84476,0.0669474,-8.42522e-05,6.19615e-08,-1.88607e-11,3721.72,38.4424], Tmin=(298.15,'K'), Tmax=(783.796,'K')), NASAPolynomial(coeffs=[4.05733,0.0317268,-1.68545e-05,4.64103e-09,-5.79459e-13,2639.65,6.82458], Tmin=(783.796,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.2104,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267175,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.366606496965415 [kcal/mol] +Sf298: 77.4103176085987 [cal/(mol-K)] +O 13.45820624 11.62398714 11.62398714 +N 11.54151701 10.70791294 10.70791294 +N 12.74818521 10.79741465 10.79741465 +C 14.85168512 11.63242545 11.63242545 +C 10.79835953 11.34766904 11.34766904 +H 15.01290099 12.0929705 12.0929705 +H 15.33948594 12.22911872 12.22911872 +H 15.26641764 10.62155418 10.62155418 +H 10.12746594 12.07683098 12.07683098 +H 10.18085263 10.57030526 10.57030526 +H 11.42886696 11.82481023 11.82481023 +""", +) + + +entry( + index = 160, + label = "C=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97129,0.0868308,-0.000101439,6.47549e-08,-1.69495e-11,-68807.7,48.5208], Tmin=(298.15,'K'), Tmax=(888.812,'K')), NASAPolynomial(coeffs=[4.80503,0.0428332,-2.71855e-05,9.05974e-09,-1.28372e-12,-70545.5,2.50808], Tmin=(888.812,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-574.193,'kJ/mol'), Cp0=(0.000344796,'J/(mol*K)'), CpInf=(0.0031878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -133.55774379293834 [kcal/mol] +Sf298: 83.67758465294948 [cal/(mol-K)] +O 14.13827659 11.49641784 11.49641784 +O 16.30021842 11.71874813 11.71874813 +O 15.29285603 12.58511342 12.58511342 +C 12.89217753 11.70221151 11.70221151 +C 11.77740666 11.13557377 11.13557377 +C 15.23687397 11.99193505 11.99193505 +C 10.68930443 11.83043325 11.83043325 +H 12.76071664 12.76974954 12.76974954 +H 12.99423019 11.19313666 11.19313666 +H 11.87504184 10.09387144 10.09387144 +H 10.57445236 12.87329058 12.87329058 +H 9.87382621 11.38126045 11.38126045 +H 17.07456576 12.09539311 12.09539311 +""", +) + + +entry( + index = 161, + label = "COCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76755,0.0711543,-7.89743e-05,5.08368e-08,-1.38155e-11,-67672,43.3673], Tmin=(298.15,'K'), Tmax=(850.378,'K')), NASAPolynomial(coeffs=[2.97491,0.0394383,-2.30281e-05,6.9756e-09,-9.20551e-13,-68818.7,11.9318], Tmin=(850.378,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-564.103,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292978,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -131.62899657065347 [kcal/mol] +Sf298: 79.53155652535023 [cal/(mol-K)] +O 11.27241487 10.5239795 10.5239795 +O 13.11638176 11.88173803 11.88173803 +O 14.57552076 10.29587124 10.29587124 +C 12.14997362 10.85143405 10.85143405 +C 10.32786682 11.55855563 11.55855563 +C 14.25377945 11.44373271 11.44373271 +H 11.64549699 11.31334803 11.31334803 +H 12.68804893 9.94705923 9.94705923 +H 9.74228902 11.83771868 11.83771868 +H 9.66883226 11.14139124 11.14139124 +H 10.83128626 12.44441001 12.44441001 +H 14.85282085 12.32067066 12.32067066 +""", +) + + +entry( + index = 162, + label = "C=COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49143,0.0589035,-8.23624e-05,6.14694e-08,-1.83373e-11,3865.67,35.3357], Tmin=(298.15,'K'), Tmax=(806.708,'K')), NASAPolynomial(coeffs=[5.01129,0.0216994,-1.31801e-05,4.29308e-09,-6.17041e-13,2655.25,0.751439], Tmin=(806.708,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(31.5309,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189579,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.183822286350221 [kcal/mol] +Sf298: 70.63336526844927 [cal/(mol-K)] +O 12.945389 11.45791224 11.45791224 +N 14.01994513 13.35408557 13.35408557 +C 11.52671133 11.34967272 11.34967272 +C 10.93757832 10.35456195 10.35456195 +C 13.48006238 12.46918576 12.46918576 +H 11.046091 12.1288892 12.1288892 +H 11.50283122 9.6158966 9.6158966 +H 9.8614183 10.27431266 10.27431266 +""", +) + + +entry( + index = 163, + label = "CCC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19958,0.0758576,-8.24193e-05,5.19052e-08,-1.38024e-11,-16224.6,45.113], Tmin=(298.15,'K'), Tmax=(866.588,'K')), NASAPolynomial(coeffs=[3.02165,0.0425254,-2.4723e-05,7.51886e-09,-9.97311e-13,-17476.1,11.3089], Tmin=(866.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-136.608,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00318794,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.289483288645535 [kcal/mol] +Sf298: 80.60967688027111 [cal/(mol-K)] +O 13.27615266 13.0042824 13.0042824 +N 15.48999738 11.37652557 11.37652557 +C 11.70893934 11.2901281 11.2901281 +C 10.52435095 12.19767321 12.19767321 +C 13.08474463 11.88740441 11.88740441 +C 14.27700508 11.01043807 11.01043807 +H 11.68344526 10.34291335 10.34291335 +H 11.67625144 10.979737 10.979737 +H 10.8781699 13.13483884 13.13483884 +H 9.92230483 12.43415214 12.43415214 +H 9.86816192 11.71984927 11.71984927 +H 14.0630455 10.01346188 10.01346188 +H 15.51000588 12.33296049 12.33296049 +""", +) + + +entry( + index = 164, + label = "NOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91554,0.0613752,-7.77341e-05,5.58185e-08,-1.63361e-11,-4095.62,37.7272], Tmin=(298.15,'K'), Tmax=(817.645,'K')), NASAPolynomial(coeffs=[4.12282,0.026939,-1.45527e-05,4.29789e-09,-5.81621e-13,-5246.47,5.18896], Tmin=(817.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.981,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241315,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.609104448243448 [kcal/mol] +Sf298: 72.36520126589451 [cal/(mol-K)] +O 11.75933613 11.47829239 11.47829239 +N 13.72906257 12.11518723 12.11518723 +N 10.88671242 11.635525 11.635525 +C 13.0506559 11.06550207 11.06550207 +H 13.55851235 10.79236641 10.79236641 +H 12.93607827 10.18840285 10.18840285 +H 14.41312736 12.61819068 12.61819068 +H 14.14444673 11.79764997 11.79764997 +H 10.97632171 12.62578507 12.62578507 +H 9.96612851 11.53788631 11.53788631 +""", +) + + +entry( + index = 165, + label = "C=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.26975,0.088761,-0.000122045,8.71167e-08,-2.47449e-11,-60678.6,44.3458], Tmin=(298.15,'K'), Tmax=(841.105,'K')), NASAPolynomial(coeffs=[7.53031,0.0326452,-2.19718e-05,7.79952e-09,-1.17014e-12,-62663.6,-10.541], Tmin=(841.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-505.881,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267209,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -117.0986620768622 [kcal/mol] +Sf298: 83.00976411301521 [cal/(mol-K)] +O 12.81361058 10.4619385 10.4619385 +O 14.16526468 11.15107432 11.15107432 +O 16.08094398 11.32069704 11.32069704 +O 14.48213289 10.02228557 10.02228557 +C 11.88998463 11.33378607 11.33378607 +C 14.85931085 10.73620377 10.73620377 +C 10.99325966 10.86519934 10.86519934 +H 11.90461474 12.33624765 12.33624765 +H 10.15069327 11.47884172 11.47884172 +H 11.06626696 9.8584103 9.8584103 +H 16.57827813 11.06203744 11.06203744 +""", +) + + +entry( + index = 166, + label = "CC=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.35778,0.0882964,-8.89266e-05,5.22185e-08,-1.30639e-11,-23751.6,48.7975], Tmin=(298.15,'K'), Tmax=(907.899,'K')), NASAPolynomial(coeffs=[2.69841,0.0528029,-3.02857e-05,9.15898e-09,-1.20701e-12,-25214.5,10.7094], Tmin=(907.899,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.916,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396393,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.94769714396829 [kcal/mol] +Sf298: 81.61944284754145 [cal/(mol-K)] +O 14.56685205 10.51843222 10.51843222 +C 14.17570223 11.04593568 11.04593568 +C 14.83501633 12.39920352 12.39920352 +C 10.34961397 11.92084482 11.92084482 +C 12.6713723 11.02788767 11.02788767 +C 11.84643415 12.01894702 12.01894702 +H 14.52152008 10.33697479 10.33697479 +H 15.92244256 12.29598438 12.29598438 +H 14.58226277 12.78072051 12.78072051 +H 14.52762728 13.12873883 13.12873883 +H 9.89785921 12.1053437 12.1053437 +H 10.02884716 10.93656012 10.93656012 +H 9.94001406 12.67267483 12.67267483 +H 12.25215473 10.07942171 10.07942171 +H 12.25014717 12.97349944 12.97349944 +H 15.52356345 10.3801742 10.3801742 +""", +) + + +entry( + index = 167, + label = "CC(C)=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13797,0.0792037,-8.62358e-05,5.58793e-08,-1.5421e-11,-22060.6,44.6096], Tmin=(298.15,'K'), Tmax=(838.657,'K')), NASAPolynomial(coeffs=[3.02847,0.0450215,-2.50954e-05,7.27501e-09,-9.31513e-13,-23262.6,11.297], Tmin=(838.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.986,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344645,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.60804199287548 [kcal/mol] +Sf298: 82.01478489546604 [cal/(mol-K)] +O 14.47392861 13.90063203 13.90063203 +C 10.89004824 13.10521574 13.10521574 +C 10.89296252 10.84606431 10.84606431 +C 11.56604176 12.18099478 12.18099478 +C 12.69351409 12.46493131 12.46493131 +C 13.45114192 13.71394099 13.71394099 +H 10.83898666 12.62624405 12.62624405 +H 11.38297251 14.06542494 14.06542494 +H 9.8553018 13.28233833 13.28233833 +H 9.85608697 10.97746124 10.97746124 +H 10.84925603 10.32117263 10.32117263 +H 11.40636735 10.21033946 10.21033946 +H 13.1104962 11.71544062 11.71544062 +H 13.06710627 14.52139653 14.52139653 +""", +) + + +entry( + index = 168, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.31357,0.0335285,-4.64867e-05,3.71304e-08,-1.18898e-11,12022.8,27.7309], Tmin=(298.15,'K'), Tmax=(766.018,'K')), NASAPolynomial(coeffs=[2.74054,0.012358,-5.02961e-06,1.04904e-09,-1.13756e-13,11401.7,9.25293], Tmin=(766.018,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.7023,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137866,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.3918672018832 [kcal/mol] +Sf298: 56.593440980789424 [cal/(mol-K)] +N 11.91451511 10.40989034 10.40989034 +N 10.53957289 10.39292836 10.39292836 +H 12.17337236 11.3214507 11.3214507 +H 12.49682802 10.24381933 10.24381933 +H 10.2278086 11.31975479 11.31975479 +H 9.96885643 10.11695836 10.11695836 +""", +) + + +entry( + index = 169, + label = "CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76826,0.05142,-5.21156e-05,3.24204e-08,-8.78908e-12,-25027.8,37.1754], Tmin=(298.15,'K'), Tmax=(842.278,'K')), NASAPolynomial(coeffs=[1.35716,0.0318286,-1.72261e-05,4.80561e-09,-5.92733e-13,-25722.8,17.9807], Tmin=(842.278,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.189,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.632438210490065 [kcal/mol] +Sf298: 68.92063580084391 [cal/(mol-K)] +O 13.97997593 12.00255078 12.00255078 +C 11.90622709 11.25164953 11.25164953 +C 10.62842751 11.06888289 11.06888289 +C 13.14257389 11.13422405 11.13422405 +H 11.95648425 10.45788348 10.45788348 +H 11.91729636 12.21596834 12.21596834 +H 10.52960223 11.87065162 11.87065162 +H 9.74542058 11.08073242 11.08073242 +H 10.64104936 10.1177029 10.1177029 +H 13.24427704 10.16210855 10.16210855 +""", +) + + +entry( + index = 170, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28134,0.0379411,-4.43737e-05,2.81068e-08,-7.26929e-12,7081.7,12.0082], Tmin=(298.15,'K'), Tmax=(897.208,'K')), NASAPolynomial(coeffs=[3.05476,0.0186094,-1.20537e-05,4.09138e-09,-5.77521e-13,6303.63,-8.44066], Tmin=(897.208,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.8681,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.987254574876687 [kcal/mol] +Sf298: 28.373338404023087 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02071634 1.64724403 12.62539653 +Pt 2.85793814 1.65066149 12.64075539 +Pt 5.64964374 1.65419914 12.65914411 +Pt 1.41747971 4.08465665 12.58990126 +Pt 4.25103518 4.06781027 12.62834574 +Pt 7.07998678 4.07318322 12.61451962 +Pt 2.83404451 6.54138979 12.57856097 +Pt 5.66308381 6.54535988 12.57186948 +Pt 8.49446051 6.53867241 12.58202064 +Pt 0.00956124 -0.01719497 14.92024107 +Pt 2.82284647 -0.0293932 14.91551994 +Pt 5.66848707 -0.03968946 14.8935473 +Pt 1.40575248 2.44191192 14.91257988 +Pt 4.20894413 2.43225165 15.15013245 +Pt 7.12934242 2.44443009 15.05790958 +Pt 2.82339734 4.91668969 14.90438579 +Pt 5.66727527 4.94130565 14.88847279 +Pt 8.50452253 4.90910492 14.91506697 +C 3.9271561 2.48548693 17.331079 +C 5.29275504 2.51051672 17.11406378 +C 6.58667874 2.51116051 17.0068532 +H 3.45583283 1.56342566 17.65913877 +H 3.41478537 3.40293167 17.607668 +H 7.32446843 2.54213085 17.80099256 + + The two lowest frequencies, 0.0 and 86.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 171, + label = "ONN=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.48745,0.0506967,-6.83726e-05,4.86381e-08,-1.38092e-11,15868.3,34.7003], Tmin=(298.15,'K'), Tmax=(842.093,'K')), NASAPolynomial(coeffs=[4.13843,0.019223,-1.23088e-05,4.25322e-09,-6.32124e-13,14752.4,3.87307], Tmin=(842.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(131.109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.513023518515546 [kcal/mol] +Sf298: 65.58301886300373 [cal/(mol-K)] +O 10.19727067 11.69490973 11.69490973 +N 10.72710429 10.44072112 10.44072112 +N 11.99130253 10.39946459 10.39946459 +N 12.64737376 11.44861451 11.44861451 +H 10.07795543 9.98674795 9.98674795 +H 11.02352006 12.23477088 12.23477088 +H 13.60745757 11.28347935 11.28347935 +""", +) + + +entry( + index = 172, + label = "CCOC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77666,0.0609337,-7.50368e-05,5.348e-08,-1.57862e-11,-9656.05,37.6135], Tmin=(298.15,'K'), Tmax=(803.665,'K')), NASAPolynomial(coeffs=[3.55711,0.0294113,-1.62054e-05,4.68037e-09,-6.06806e-13,-10674.2,8.44077], Tmin=(803.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.1138,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.576903138862328 [kcal/mol] +Sf298: 73.64939664002182 [cal/(mol-K)] +O 12.56389752 10.12830124 10.12830124 +N 14.49613938 11.15844947 11.15844947 +C 11.21939872 10.66629935 10.66629935 +C 11.05361724 12.09954737 12.09954737 +C 13.56427113 10.68318774 10.68318774 +H 11.11391677 10.55295422 10.55295422 +H 10.54580193 9.98182574 9.98182574 +H 10.04495282 12.43612158 12.43612158 +H 11.76461684 12.75901512 12.75901512 +H 11.18588823 12.18532439 12.18532439 +""", +) + + +entry( + index = 173, + label = "CC(C)OC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48001,0.0783236,-8.10317e-05,4.92387e-08,-1.27836e-11,-55448.5,45.4656], Tmin=(298.15,'K'), Tmax=(878.677,'K')), NASAPolynomial(coeffs=[2.5159,0.0464709,-2.66468e-05,7.96925e-09,-1.03976e-12,-56677.7,12.6203], Tmin=(878.677,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-462.929,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344744,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -107.16917706381334 [kcal/mol] +Sf298: 79.67528298329123 [cal/(mol-K)] +O 13.20448881 12.48834998 12.48834998 +O 14.33726138 12.81479395 12.81479395 +C 12.07209659 11.82886744 11.82886744 +C 11.09159273 12.89491606 12.89491606 +C 11.47758627 10.85460792 10.85460792 +C 14.23274412 12.91562262 12.91562262 +H 12.48738866 11.29392589 11.29392589 +H 11.57132852 13.58567006 13.58567006 +H 10.25367258 12.41993027 12.41993027 +H 10.6984938 13.45717795 13.45717795 +H 12.22427602 10.13168232 10.13168232 +H 10.65161737 10.30925581 10.30925581 +H 11.09462779 11.3846016 11.3846016 +H 14.98542225 13.37566161 13.37566161 +""", +) + + +entry( + index = 174, + label = "CNC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.73429,0.0496106,-6.92089e-05,5.55195e-08,-1.80425e-11,12608.9,32.2751], Tmin=(298.15,'K'), Tmax=(748.665,'K')), NASAPolynomial(coeffs=[3.85622,0.0197432,-9.37127e-06,2.2389e-09,-2.51695e-13,11771.8,6.92199], Tmin=(748.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.616,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189559,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.394449962318273 [kcal/mol] +Sf298: 68.67738684909044 [cal/(mol-K)] +N 12.00912278 11.5876048 11.5876048 +N 13.99979184 10.43911451 10.43911451 +C 10.66133943 11.06208747 11.06208747 +C 13.0710921 10.99493163 10.99493163 +H 10.61530234 10.01858765 10.01858765 +H 10.40494352 11.13801761 11.13801761 +H 9.94663387 11.63360099 11.63360099 +H 12.07646085 12.59514674 12.59514674 +""", +) + + +entry( + index = 175, + label = "NCOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15879,0.0709479,-7.81743e-05,4.88181e-08,-1.26748e-11,-15345.7,43.2161], Tmin=(298.15,'K'), Tmax=(892.214,'K')), NASAPolynomial(coeffs=[3.2649,0.0376698,-2.22337e-05,7.02405e-09,-9.65483e-13,-16670.6,8.2468], Tmin=(892.214,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-129.398,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.888703441567003 [kcal/mol] +Sf298: 74.71912187127472 [cal/(mol-K)] +O 13.01881471 10.30154338 10.30154338 +N 15.33824559 10.54169985 10.54169985 +C 14.04056692 11.09509866 11.09509866 +C 11.72133788 10.70166919 10.70166919 +C 11.22534116 11.73828746 11.73828746 +H 14.00512687 12.11180996 12.11180996 +H 13.79351079 11.10956765 11.10956765 +H 11.078427 10.03079518 10.03079518 +H 15.40702747 9.60518128 9.60518128 +H 15.59890549 10.50975769 10.50975769 +H 10.15752101 11.90018173 11.90018173 +H 11.82698627 12.43056065 12.43056065 +""", +) + + +entry( + index = 176, + label = "NCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75122,0.0665884,-7.02375e-05,4.35842e-08,-1.15029e-11,-20471.8,42.3591], Tmin=(298.15,'K'), Tmax=(870.175,'K')), NASAPolynomial(coeffs=[2.36161,0.0384941,-2.18174e-05,6.49479e-09,-8.49068e-13,-21535.9,13.7172], Tmin=(870.175,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-171.775,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.09890984486972 [kcal/mol] +Sf298: 75.66181391026858 [cal/(mol-K)] +O 15.29834955 11.7618752 11.7618752 +N 10.64084978 11.64895403 11.64895403 +C 11.86546518 12.06437785 12.06437785 +C 12.99939486 11.05759841 11.05759841 +C 14.24847848 11.41520894 11.41520894 +H 12.1579686 13.04132016 13.04132016 +H 11.73584715 12.1803646 12.1803646 +H 13.21972431 11.00985749 11.00985749 +H 12.67286563 10.06591697 10.06591697 +H 9.92720434 12.36623234 12.36623234 +H 10.25932135 10.80685737 10.80685737 +H 14.15193273 11.35844005 11.35844005 +""", +) + + +entry( + index = 177, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70258,0.081337,-8.67409e-05,5.33187e-08,-1.3822e-11,-20492.1,46.5886], Tmin=(298.15,'K'), Tmax=(885.675,'K')), NASAPolynomial(coeffs=[3.1208,0.0460032,-2.68974e-05,8.27211e-09,-1.10632e-12,-21877.9,9.79531], Tmin=(885.675,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.399,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.654606320837345 [kcal/mol] +Sf298: 80.73538527542502 [cal/(mol-K)] +O 12.03240477 12.64570181 12.64570181 +C 13.14455132 11.08925217 11.08925217 +C 10.57166666 11.32683636 11.32683636 +C 11.92628493 11.78381684 11.78381684 +C 14.45490909 11.76030019 11.76030019 +C 15.37288146 12.03763605 12.03763605 +H 13.13943334 10.07016686 10.07016686 +H 12.98267503 10.9652303 10.9652303 +H 10.42324703 11.72401474 11.72401474 +H 9.7819518 11.70361661 11.70361661 +H 10.51892819 10.23807316 10.23807316 +H 14.63353878 12.03095526 12.03095526 +H 16.30584015 12.52312927 12.52312927 +H 15.22304265 11.79878349 11.79878349 +""", +) + + +entry( + index = 178, + label = "CC(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12316,0.0618774,-7.62813e-05,5.2957e-08,-1.50285e-11,-51298.2,37.7827], Tmin=(298.15,'K'), Tmax=(836.833,'K')), NASAPolynomial(coeffs=[3.91347,0.028243,-1.59927e-05,4.92804e-09,-6.80126e-13,-52475.9,5.08839], Tmin=(836.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-427.619,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241287,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.47359295097333 [kcal/mol] +Sf298: 70.5054116234755 [cal/(mol-K)] +O 10.26742746 12.58378622 12.58378622 +O 10.12268582 10.28825156 10.28825156 +C 10.9014744 11.48004632 11.48004632 +C 12.32260292 11.26762326 11.26762326 +H 10.89156753 11.74288938 11.74288938 +H 12.31225899 11.00761899 11.00761899 +H 12.9115032 12.17723898 12.17723898 +H 12.80468616 10.45499004 10.45499004 +H 10.40992956 12.51578456 12.51578456 +H 10.24259122 9.88966295 9.88966295 +""", +) + + +entry( + index = 179, + label = "N=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59576,0.0563235,-7.40162e-05,5.27519e-08,-1.52296e-11,-36392.6,36.9163], Tmin=(298.15,'K'), Tmax=(823.383,'K')), NASAPolynomial(coeffs=[4.08963,0.023847,-1.48539e-05,4.85165e-09,-6.86328e-13,-37493.6,5.96212], Tmin=(823.383,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-303.365,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189608,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.99209693768131 [kcal/mol] +Sf298: 71.66115014684685 [cal/(mol-K)] +O 12.49409252 11.99030961 11.99030961 +O 13.61098347 9.94696811 9.94696811 +N 10.78292738 10.37473392 10.37473392 +C 11.16919183 11.5746639 11.5746639 +C 13.59645334 11.14139534 11.14139534 +H 10.55911965 12.47765568 12.47765568 +H 14.47588289 11.80012817 11.80012817 +H 9.76418668 10.34298604 10.34298604 +""", +) + + +entry( + index = 180, + label = "C=CCC(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5941,0.086906,-8.34826e-05,4.63049e-08,-1.09704e-11,6141.27,50.379], Tmin=(298.15,'K'), Tmax=(946.319,'K')), NASAPolynomial(coeffs=[2.20094,0.0539572,-3.12561e-05,9.51226e-09,-1.25051e-12,4665.95,13.2026], Tmin=(946.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.3537,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00396417,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.26720636143738 [kcal/mol] +Sf298: 81.64824571352348 [cal/(mol-K)] +C 13.24886598 12.26189398 12.26189398 +C 10.98867858 13.31699415 13.31699415 +C 11.79632124 12.07234337 12.07234337 +C 14.0894757 12.99054054 12.99054054 +C 11.2639145 10.84915472 10.84915472 +C 15.09119128 12.43880301 12.43880301 +H 13.26457218 12.83725666 12.83725666 +H 13.69547064 11.2876469 11.2876469 +H 11.35738297 13.85150459 13.85150459 +H 11.05909961 14.01151565 14.01151565 +H 9.93747174 13.0797575 13.0797575 +H 13.84430881 14.03555287 14.03555287 +H 11.85074905 9.95706319 9.95706319 +H 10.22449533 10.70022756 10.70022756 +H 15.37089212 11.39960568 11.39960568 +H 15.66790152 13.00255858 13.00255858 +""", +) + + +entry( + index = 181, + label = "C=C(C)OCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.55713,0.0956378,-9.79699e-05,5.88127e-08,-1.50929e-11,-36026.6,51.9621], Tmin=(298.15,'K'), Tmax=(886.378,'K')), NASAPolynomial(coeffs=[2.96185,0.0571933,-3.29103e-05,9.87921e-09,-1.29125e-12,-37536.8,11.8905], Tmin=(886.378,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-301.948,'kJ/mol'), Cp0=(0.000344847,'J/(mol*K)'), CpInf=(0.00422234,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.94544807817506 [kcal/mol] +Sf298: 89.30831627065662 [cal/(mol-K)] +O 14.93818306 12.38638878 12.38638878 +O 12.79226992 11.80954724 11.80954724 +C 13.93249926 12.33681306 12.33681306 +C 10.90335725 13.2198198 13.2198198 +C 16.19981585 12.78465312 12.78465312 +C 11.59672819 11.88772399 11.88772399 +C 11.11621617 10.78261358 10.78261358 +H 14.22867157 11.66962797 11.66962797 +H 13.72980786 13.3459649 13.3459649 +H 11.49910837 14.00397408 14.00397408 +H 10.734496 13.52524736 13.52524736 +H 9.94379246 13.16673451 13.16673451 +H 16.90045271 12.78574722 12.78574722 +H 16.54969887 12.08178988 12.08178988 +H 16.15300963 13.79164141 13.79164141 +H 10.15305634 10.78647445 10.78647445 +H 11.66644254 9.85215408 9.85215408 +""", +) + + +entry( + index = 182, + label = "CC(NN=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01547,0.081056,-0.000102326,7.11539e-08,-2.01397e-11,-22594.6,43.2295], Tmin=(298.15,'K'), Tmax=(837.468,'K')), NASAPolynomial(coeffs=[5.40782,0.0360463,-2.17063e-05,6.97461e-09,-9.80424e-13,-24172.9,-0.560713], Tmin=(837.468,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.236,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.65979389857113 [kcal/mol] +Sf298: 80.58556421214311 [cal/(mol-K)] +O 11.7636847 13.12333397 13.12333397 +O 15.02236081 10.62858233 10.62858233 +N 13.17305952 11.60134679 11.60134679 +N 13.82564345 10.76214107 10.76214107 +C 11.80420651 12.03942754 12.03942754 +C 10.93454119 10.92815854 10.92815854 +H 11.41661669 12.37384354 12.37384354 +H 9.9111238 11.29317652 11.29317652 +H 11.28751727 10.63672157 10.63672157 +H 10.95617154 10.0594246 10.0594246 +H 13.74771574 12.07944501 12.07944501 +H 12.20063186 13.89514188 13.89514188 +""", +) + + +entry( + index = 183, + label = "C=C(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75835,0.0594739,-8.36432e-05,6.15804e-08,-1.794e-11,-42040.3,35.4134], Tmin=(298.15,'K'), Tmax=(828.192,'K')), NASAPolynomial(coeffs=[5.37763,0.0201806,-1.24797e-05,4.29887e-09,-6.49687e-13,-43388,-2.30472], Tmin=(828.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-350.364,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.17020084355974 [kcal/mol] +Sf298: 67.99412410512718 [cal/(mol-K)] +O 10.97104748 12.37900538 12.37900538 +O 10.46553495 10.2316057 10.2316057 +C 11.36409822 11.22754082 11.22754082 +C 12.46465678 11.06666904 11.06666904 +H 13.15816467 11.88012459 11.88012459 +H 12.6688068 10.11405109 10.11405109 +H 11.61830086 13.07378886 13.07378886 +H 9.75311551 10.58162721 10.58162721 +""", +) + + +entry( + index = 184, + label = "CNC(=O)C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.28963,0.0681677,-7.88777e-05,5.44419e-08,-1.58078e-11,-31819.4,40.5707], Tmin=(298.15,'K'), Tmax=(810.868,'K')), NASAPolynomial(coeffs=[3.25569,0.0358823,-1.91587e-05,5.34706e-09,-6.72468e-13,-32881,10.3651], Tmin=(810.868,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-265.658,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00293107,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.34917386308293 [kcal/mol] +Sf298: 77.68017993457805 [cal/(mol-K)] +O 12.40818947 12.70186957 12.70186957 +N 13.04245354 10.86206716 10.86206716 +C 14.46254387 11.03443033 11.03443033 +C 10.65981552 11.42523534 11.42523534 +C 12.10420289 11.7365403 11.7365403 +H 14.60995923 11.22303602 11.22303602 +H 14.98918083 10.1237549 10.1237549 +H 14.88063746 11.87909463 11.87909463 +H 10.55436097 10.62655408 10.62655408 +H 10.18911767 12.33143762 12.33143762 +H 10.12800509 11.13440482 11.13440482 +H 12.75574329 10.11954122 10.11954122 +""", +) + + +entry( + index = 185, + label = "CCC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.63724,0.0911856,-0.000105095,7.01483e-08,-1.96045e-11,-48915.9,46.6105], Tmin=(298.15,'K'), Tmax=(835.911,'K')), NASAPolynomial(coeffs=[4.39889,0.0479415,-2.74879e-05,8.24748e-09,-1.08955e-12,-50426.4,4.63691], Tmin=(835.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-408.385,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.0037061,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.49204832671327 [kcal/mol] +Sf298: 86.00376915296525 [cal/(mol-K)] +O 14.67427414 10.03310487 10.03310487 +O 13.35669323 12.74512681 12.74512681 +C 12.08409797 11.13373151 11.13373151 +C 10.81174169 11.91557173 11.91557173 +C 15.90605497 11.49952448 11.49952448 +C 13.33610961 11.73290332 11.73290332 +C 14.67328869 10.9810872 10.9810872 +H 12.25006498 11.04034926 11.04034926 +H 12.02167893 10.09601251 10.09601251 +H 9.94985133 11.42959675 11.42959675 +H 10.63861308 11.98105808 11.98105808 +H 10.87678998 12.93491155 12.93491155 +H 16.75592097 10.86598386 10.86598386 +H 16.099347 12.53021043 12.53021043 +H 15.7459369 11.53438118 11.53438118 +""", +) + + +entry( + index = 186, + label = "NOC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05089,0.0686127,-9.21491e-05,6.77786e-08,-2.00845e-11,18309.1,38.3163], Tmin=(298.15,'K'), Tmax=(810.342,'K')), NASAPolynomial(coeffs=[5.3136,0.0273242,-1.57218e-05,4.90239e-09,-6.86597e-13,16953.5,-0.278492], Tmin=(810.342,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(151.384,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.26277884450901 [kcal/mol] +Sf298: 75.21253347028681 [cal/(mol-K)] +O 13.85692174 12.10575122 12.10575122 +N 15.12820604 11.36465142 11.36465142 +C 12.85762756 11.26202292 11.26202292 +C 10.33908763 11.65140405 11.65140405 +C 11.60344659 11.44453977 11.44453977 +H 13.19587021 10.48030767 10.48030767 +H 15.28560304 11.2194745 11.2194745 +H 15.79091607 12.08949394 12.08949394 +H 9.82467076 11.14750793 11.14750793 +H 9.74247098 12.33769167 12.33769167 +""", +) + + +entry( + index = 187, + label = "C=CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.75542,0.0928015,-8.9281e-05,5.0075e-08,-1.21052e-11,-34910,52.8983], Tmin=(298.15,'K'), Tmax=(924.151,'K')), NASAPolynomial(coeffs=[2.10518,0.058779,-3.40595e-05,1.02396e-08,-1.32914e-12,-36362.9,15.5954], Tmin=(924.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-292.943,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0042215,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.97334803097849 [kcal/mol] +Sf298: 87.8694328327625 [cal/(mol-K)] +O 13.52301175 11.80487118 11.80487118 +O 15.74862146 11.22022759 11.22022759 +C 12.20302109 11.42561258 11.42561258 +C 14.46959543 10.74109132 10.74109132 +C 16.22687897 12.15053839 12.15053839 +C 11.30121056 12.61181076 12.61181076 +C 10.56800424 13.10960144 13.10960144 +H 11.8422491 10.599407 10.599407 +H 12.21159018 11.06694488 11.06694488 +H 14.26876935 9.95779047 9.95779047 +H 14.39801855 10.32180879 10.32180879 +H 16.17597723 11.7098453 11.7098453 +H 17.26469862 12.35458476 12.35458476 +H 15.64935626 13.07732638 13.07732638 +H 11.2607028 13.05799011 13.05799011 +H 10.59742005 12.68288731 12.68288731 +H 9.90438061 13.95222336 13.95222336 +""", +) + + +entry( + index = 188, + label = "CN=NON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.48301,0.0682644,-9.66311e-05,7.5923e-08,-2.39856e-11,20324.7,36.2812], Tmin=(298.15,'K'), Tmax=(767.911,'K')), NASAPolynomial(coeffs=[5.68799,0.025699,-1.34797e-05,3.72924e-09,-4.80529e-13,19069.9,-0.980736], Tmin=(767.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(168.618,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241306,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.52354463017404 [kcal/mol] +Sf298: 77.12322184929656 [cal/(mol-K)] +O 11.79578159 9.86057721 9.86057721 +N 10.57152531 10.55590098 10.55590098 +N 13.96790869 10.17136889 10.17136889 +N 12.93276659 10.80198042 10.80198042 +C 15.17369362 11.01006457 11.01006457 +H 15.70100327 10.92391728 10.92391728 +H 14.94863953 12.05562661 12.05562661 +H 15.81186216 10.58284071 10.58284071 +H 10.53588045 11.30380728 11.30380728 +H 10.64186267 11.00386515 11.00386515 +""", +) + + +entry( + index = 189, + label = "CC=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59887,0.0633336,-6.81201e-05,4.22972e-08,-1.10781e-11,22302,41.2132], Tmin=(298.15,'K'), Tmax=(878.104,'K')), NASAPolynomial(coeffs=[2.47755,0.0356496,-2.08223e-05,6.38265e-09,-8.51546e-13,21235,12.6888], Tmin=(878.104,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(183.917,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.7370563597207 [kcal/mol] +Sf298: 73.34807794157294 [cal/(mol-K)] +N 13.72934019 12.48338746 12.48338746 +N 14.9955515 12.4854501 12.4854501 +C 10.80889981 12.10594964 12.10594964 +C 11.83869339 11.02364696 11.02364696 +C 13.17590874 11.1918727 11.1918727 +H 11.25453454 13.09594384 13.09594384 +H 10.10448184 11.98463693 11.98463693 +H 10.21632106 12.03534832 12.03534832 +H 11.47112064 10.00103533 10.00103533 +H 13.86631586 10.3505063 10.3505063 +H 15.27619893 13.47908406 13.47908406 +""", +) + + +entry( + index = 190, + label = "NON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6692,0.0466952,-6.91922e-05,5.58174e-08,-1.78237e-11,11215.3,30.6787], Tmin=(298.15,'K'), Tmax=(767.623,'K')), NASAPolynomial(coeffs=[4.4362,0.0148796,-7.0198e-06,1.82009e-09,-2.37248e-13,10278,2.83846], Tmin=(767.623,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(93.0314,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163753,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.40804576726154 [kcal/mol] +Sf298: 64.5230941638499 [cal/(mol-K)] +O 11.7562264 10.58093678 10.58093678 +N 12.6082918 11.09421771 11.09421771 +N 10.3949283 10.51920281 10.51920281 +H 13.06992562 11.89927916 11.89927916 +H 13.32874908 10.37364707 10.37364707 +H 10.37148174 9.94312828 9.94312828 +H 10.13591675 11.46394619 11.46394619 +""", +) + + +entry( + index = 191, + label = "CC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86283,0.0774362,-9.45736e-05,6.48616e-08,-1.8295e-11,-75067.3,43.5639], Tmin=(298.15,'K'), Tmax=(836.016,'K')), NASAPolynomial(coeffs=[4.61861,0.036856,-2.17637e-05,6.80067e-09,-9.32615e-13,-76485.4,4.16491], Tmin=(836.016,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-625.488,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293003,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -146.04980172002564 [kcal/mol] +Sf298: 81.41546175258974 [cal/(mol-K)] +O 12.30511033 11.86080124 11.86080124 +O 10.05988921 12.2434489 12.2434489 +O 13.10260362 9.94930353 9.94930353 +C 10.93881194 11.35928237 11.35928237 +C 14.66392224 11.6516991 11.6516991 +C 13.30415335 11.03532584 11.03532584 +H 10.77291691 11.25810519 11.25810519 +H 10.84529844 10.39514671 10.39514671 +H 14.63488797 12.43071035 12.43071035 +H 15.36484796 10.86710178 10.86710178 +H 15.0109941 12.08778781 12.08778781 +H 10.02973869 13.06579507 13.06579507 +""", +) + + +entry( + index = 192, + label = "C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.93262,0.0751002,-6.664e-05,3.4886e-08,-7.97137e-12,-2760.66,46.4706], Tmin=(298.15,'K'), Tmax=(962.803,'K')), NASAPolynomial(coeffs=[1.02989,0.0503285,-2.80465e-05,8.16273e-09,-1.03237e-12,-3908.79,17.931], Tmin=(962.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.3969,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370529,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.8194313252040377 [kcal/mol] +Sf298: 75.676630760632 [cal/(mol-K)] +C 11.43809217 12.17142259 12.17142259 +C 11.08297001 12.6709789 12.6709789 +C 12.00773035 13.3043617 13.3043617 +C 12.32518942 10.95313058 10.95313058 +C 13.55592884 10.81323509 10.81323509 +H 10.49731873 11.83885302 11.83885302 +H 11.97625644 13.0402637 13.0402637 +H 10.35659862 13.48605495 13.48605495 +H 10.65214476 11.87145438 11.87145438 +H 12.2210235 12.96990761 12.96990761 +H 12.93447284 13.69702319 13.69702319 +H 11.29480135 14.12979185 14.12979185 +H 11.89468225 10.11990187 10.11990187 +H 14.11360424 9.89507416 9.89507416 +H 14.0533652 11.5962468 11.5962468 +""", +) + + +entry( + index = 193, + label = "C=C(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.41913,0.0901843,-9.32431e-05,5.58361e-08,-1.41418e-11,-24899.8,48.6669], Tmin=(298.15,'K'), Tmax=(902.829,'K')), NASAPolynomial(coeffs=[3.1581,0.0521789,-3.00928e-05,9.19996e-09,-1.22662e-12,-26448.4,8.1644], Tmin=(902.829,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.46,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396368,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.16166126960947 [kcal/mol] +Sf298: 81.46162473638779 [cal/(mol-K)] +O 13.57813898 11.52930773 11.52930773 +C 13.30203645 11.55548165 11.55548165 +C 14.16194107 12.67705431 12.67705431 +C 11.14084456 12.97244316 12.97244316 +C 11.81167939 11.71516246 11.71516246 +C 11.13863018 10.74598333 10.74598333 +H 13.62501329 10.6041252 10.6041252 +H 13.98320088 12.7819245 12.7819245 +H 15.21642629 12.44612368 12.44612368 +H 13.94569564 13.62795258 13.62795258 +H 10.06045914 12.9203442 12.9203442 +H 11.35475925 13.13958154 13.13958154 +H 11.50828668 13.85209393 13.85209393 +H 10.07555075 10.82385598 10.82385598 +H 11.63444161 9.84528815 9.84528815 +H 13.0872089 10.78718314 10.78718314 +""", +) + + +entry( + index = 194, + label = "CCOOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.21109,0.0874574,-8.7343e-05,5.13495e-08,-1.29543e-11,-25853.2,48.9381], Tmin=(298.15,'K'), Tmax=(897.861,'K')), NASAPolynomial(coeffs=[2.43994,0.0533693,-3.03902e-05,9.05869e-09,-1.17796e-12,-27227,12.8512], Tmin=(897.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-217.279,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396414,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.0867041723437 [kcal/mol] +Sf298: 83.18748163318246 [cal/(mol-K)] +O 13.2455356 10.74267138 10.74267138 +O 12.91720221 12.12252926 12.12252926 +C 14.46006291 10.85252885 10.85252885 +C 11.7215081 12.51460086 12.51460086 +C 15.6831354 11.16343776 11.16343776 +C 10.4754991 11.77534252 11.77534252 +H 14.53693536 9.86018248 9.86018248 +H 14.3297774 11.58955525 11.58955525 +H 11.86821043 12.41212246 12.41212246 +H 11.65657273 13.58293832 13.58293832 +H 16.58103839 11.15333932 11.15333932 +H 15.79889551 10.41915233 10.41915233 +H 15.59341287 12.14899032 12.14899032 +H 10.33111685 11.90469208 11.90469208 +H 10.55176107 10.70977529 10.70977529 +H 9.59623246 12.16895646 12.16895646 +""", +) + + +entry( + index = 195, + label = "NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.06595,0.0507415,-7.27251e-05,5.54043e-08,-1.67777e-11,13055.2,33.3835], Tmin=(298.15,'K'), Tmax=(799.091,'K')), NASAPolynomial(coeffs=[4.58231,0.0174637,-1.0261e-05,3.29394e-09,-4.75414e-13,11992.7,2.80028], Tmin=(799.091,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(108.095,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.123784896441776 [kcal/mol] +Sf298: 67.48762208568925 [cal/(mol-K)] +O 12.68011489 9.96783156 9.96783156 +N 11.73625149 11.92839969 11.92839969 +N 10.45472868 11.39189409 11.39189409 +N 12.86792958 11.19117918 11.19117918 +H 11.88113866 12.89853954 12.89853954 +H 10.63384602 10.40934936 10.40934936 +H 9.9271864 11.39544769 11.39544769 +""", +) + + +entry( + index = 196, + label = "C=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.31406,0.0452756,-6.97133e-05,5.70107e-08,-1.84831e-11,17535.1,30.0807], Tmin=(298.15,'K'), Tmax=(752.096,'K')), NASAPolynomial(coeffs=[4.50129,0.0143495,-8.03887e-06,2.34656e-09,-3.14103e-13,16660.3,3.6812], Tmin=(752.096,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(145.834,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137879,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 37.046720602391474 [kcal/mol] +Sf298: 66.48700923747676 [cal/(mol-K)] +O 13.92280911 11.18001272 11.18001272 +N 12.03499818 10.04411118 10.04411118 +N 13.16867386 10.50250654 10.50250654 +C 10.93687115 10.6813029 10.6813029 +H 10.83961488 11.65141737 11.65141737 +H 10.05975758 10.23547487 10.23547487 +""", +) + + +entry( + index = 197, + label = "NCC(C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.94406,0.0794693,-7.27764e-05,4.02894e-08,-9.7767e-12,-9012.3,47.117], Tmin=(298.15,'K'), Tmax=(918.542,'K')), NASAPolynomial(coeffs=[1.29189,0.0523133,-2.84298e-05,8.10298e-09,-1.01647e-12,-10157.9,17.562], Tmin=(918.542,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.2485,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396455,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.952080139580174 [kcal/mol] +Sf298: 78.96511243116359 [cal/(mol-K)] +N 9.90837865 12.4383625 12.4383625 +C 12.33568366 11.6819228 11.6819228 +C 11.14018627 11.82450989 11.82450989 +C 13.46764207 10.89301256 10.89301256 +C 12.83238062 13.04283818 13.04283818 +H 11.98594367 11.10117001 11.10117001 +H 10.87354247 10.83086294 10.83086294 +H 11.46084498 12.40969197 12.40969197 +H 13.84746282 11.42949758 11.42949758 +H 14.30756305 10.74018041 10.74018041 +H 13.12406529 9.91067854 9.91067854 +H 13.68178731 12.92594003 12.92594003 +H 13.15771772 13.6687175 13.6687175 +H 12.05373034 13.58366448 13.58366448 +H 9.57261377 11.93488876 11.93488876 +H 10.07347609 13.39573556 13.39573556 +""", +) + + +entry( + index = 198, + label = "NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88925,0.0663911,-9.38043e-05,7.02006e-08,-2.08684e-11,-40825.4,37.5052], Tmin=(298.15,'K'), Tmax=(812.541,'K')), NASAPolynomial(coeffs=[5.91541,0.0230468,-1.37874e-05,4.54839e-09,-6.68523e-13,-42256.2,-3.14435], Tmin=(812.541,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-340.194,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215387,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.37012420594442 [kcal/mol] +Sf298: 74.00840737590615 [cal/(mol-K)] +O 14.2528222 10.7347195 10.7347195 +O 13.50538711 12.90246641 12.90246641 +N 12.05003739 11.09506542 11.09506542 +N 10.87934471 11.859069 11.859069 +C 13.27255815 11.71213216 11.71213216 +H 12.02641215 10.08903504 10.08903504 +H 10.41740968 11.66908501 11.66908501 +H 10.24998934 11.6340796 11.6340796 +H 15.0927175 11.21529726 11.21529726 +""", +) + + +entry( + index = 199, + label = "CN=NOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58195,0.071311,-0.000100096,7.7396e-08,-2.41664e-11,-18471.3,37.6727], Tmin=(298.15,'K'), Tmax=(771.886,'K')), NASAPolynomial(coeffs=[5.77705,0.0279957,-1.59259e-05,4.70303e-09,-6.236e-13,-19761.8,-0.490795], Tmin=(771.886,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.961,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241188,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.41707838860713 [kcal/mol] +Sf298: 80.29176636791863 [cal/(mol-K)] +O 13.87958929 11.10748791 11.10748791 +O 14.80088461 9.44317649 9.44317649 +N 11.72124908 11.49745453 11.49745453 +N 12.52104696 10.74504795 10.74504795 +C 10.34208501 11.25426667 11.25426667 +C 14.88445969 10.33103264 10.33103264 +H 9.98189693 12.18871415 12.18871415 +H 10.273629 10.4392352 10.4392352 +H 9.74497543 11.0408118 11.0408118 +H 15.81675289 10.68092275 10.68092275 +""", +) + + +entry( + index = 200, + label = "O=CON=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.701161,0.0528659,-9.24798e-05,8.2308e-08,-2.85281e-11,-36447.4,29.5321], Tmin=(298.15,'K'), Tmax=(711.807,'K')), NASAPolynomial(coeffs=[6.56773,0.0120167,-6.3939e-06,1.67794e-09,-2.08138e-13,-37482.2,-3.06476], Tmin=(711.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-302.322,'kJ/mol'), Cp0=(0.000345194,'J/(mol*K)'), CpInf=(0.00137985,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.50433047138453 [kcal/mol] +Sf298: 75.22584779566031 [cal/(mol-K)] +O 11.71895361 9.84418999 9.84418999 +O 11.16099551 11.87716018 11.87716018 +O 13.73648488 11.25830522 11.25830522 +N 13.37874881 10.24244268 10.24244268 +C 10.89546644 10.74980818 10.74980818 +H 9.88749092 10.29779315 10.29779315 +""", +) + + +entry( + index = 201, + label = "C=COOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.76879,0.0848575,-9.47056e-05,6.01568e-08,-1.59396e-11,-14563.5,46.4748], Tmin=(298.15,'K'), Tmax=(874.823,'K')), NASAPolynomial(coeffs=[3.90083,0.0452164,-2.67347e-05,8.35825e-09,-1.13682e-12,-16080.4,5.80844], Tmin=(874.823,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034464,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.71664023723139 [kcal/mol] +Sf298: 81.25331726882035 [cal/(mol-K)] +O 13.05205965 11.85308742 11.85308742 +O 14.27942245 11.16591414 11.16591414 +C 12.04265059 10.83352137 10.83352137 +C 10.78225266 11.50198248 11.50198248 +C 15.34893649 11.58023589 11.58023589 +C 16.57296204 11.60288586 11.60288586 +H 12.37092616 10.02187605 10.02187605 +H 11.88731226 10.43186737 10.43186737 +H 10.44764147 12.29541736 12.29541736 +H 10.94895116 11.92381066 11.92381066 +H 9.99233589 10.75162514 10.75162514 +H 15.12273488 11.80038388 11.80038388 +H 16.74368734 11.39186216 11.39186216 +H 17.4256524 11.79089326 11.79089326 +""", +) + + +entry( + index = 202, + label = "CC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44446,0.0592272,-5.62082e-05,3.2865e-08,-8.45301e-12,-1415.74,40.4894], Tmin=(298.15,'K'), Tmax=(876.06,'K')), NASAPolynomial(coeffs=[1.11865,0.0383911,-2.053e-05,5.71268e-09,-7.04094e-13,-2215.2,19.0792], Tmin=(876.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.2702,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293039,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.49160857395089075 [kcal/mol] +Sf298: 72.12212893794049 [cal/(mol-K)] +C 10.92099246 11.17387957 11.17387957 +C 14.06854976 11.56841521 11.56841521 +C 11.90349865 10.51261539 10.51261539 +C 13.23224091 10.67375574 10.67375574 +H 11.39720188 11.83621689 11.83621689 +H 10.35118246 10.42406229 10.42406229 +H 10.19025822 11.76159295 11.76159295 +H 14.78261301 10.98115027 10.98115027 +H 13.47845174 12.16653658 12.16653658 +H 14.66256491 12.25514018 12.25514018 +H 11.47071588 9.81850097 9.81850097 +H 13.79031484 10.09878294 10.09878294 +""", +) + + +entry( + index = 203, + label = "CC(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24962,0.0921867,-0.00010256,6.45303e-08,-1.69231e-11,-83497.1,49.13], Tmin=(298.15,'K'), Tmax=(881.785,'K')), NASAPolynomial(coeffs=[4.20826,0.0492825,-2.95739e-05,9.34877e-09,-1.27794e-12,-85165,4.69132], Tmin=(881.785,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-696.439,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0037049,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -162.4613601156225 [kcal/mol] +Sf298: 84.80627381076037 [cal/(mol-K)] +O 12.83486573 11.96626061 11.96626061 +O 14.93330636 12.55513982 12.55513982 +O 14.42226445 10.39725621 10.39725621 +C 11.7210646 11.00642113 11.00642113 +C 11.10453341 10.78588954 10.78588954 +C 10.7592508 11.61797069 11.61797069 +C 14.07849609 11.5158848 11.5158848 +H 12.14610883 10.07924023 10.07924023 +H 10.72896029 11.72661097 11.72661097 +H 10.26949276 10.08620473 10.08620473 +H 11.83563985 10.369045 10.369045 +H 11.25480765 11.7889344 11.7889344 +H 10.36835872 12.57038646 12.57038646 +H 9.91891086 10.93977299 10.93977299 +H 15.82118354 12.20600324 12.20600324 +""", +) + + +entry( + index = 204, + label = "[Pt]#CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {3,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59254,0.0429381,-5.36432e-05,3.43565e-08,-8.81199e-12,30631.6,8.58739], Tmin=(298.15,'K'), Tmax=(908.695,'K')), NASAPolynomial(coeffs=[2.9095,0.0187184,-1.3663e-05,5.02468e-09,-7.42168e-13,29631.7,-17.4299], Tmin=(908.695,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(253.533,'kJ/mol'), Cp0=(5.25908e-09,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.31081075025183 [kcal/mol] +Sf298: 8.97591313501937 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01686333 1.64497669 12.60774048 +Pt 2.86392062 1.63323604 12.60731731 +Pt 5.67729322 1.65107343 12.67481893 +Pt 1.41671985 4.08458686 12.58964971 +Pt 4.25213052 4.08428745 12.60859806 +Pt 7.07212926 4.06671244 12.67442674 +Pt 2.83386991 6.53955128 12.58977828 +Pt 5.68059184 6.51199391 12.60689075 +Pt 8.50116896 6.53481223 12.58743322 +Pt 0.02461537 -0.01237377 14.88864696 +Pt 2.83975536 -0.00426534 14.92101919 +Pt 5.65053361 -0.0317543 14.92553533 +Pt 1.43864515 2.4379552 14.88878357 +Pt 4.17902834 2.44022865 15.06729678 +Pt 7.16361599 2.40310745 15.14686425 +Pt 2.78914295 4.92917054 14.91780299 +Pt 5.64059196 4.96904081 15.06626484 +Pt 8.5160485 4.93080253 14.92519065 +C 5.69251334 3.25455572 17.60946014 +C 5.04030421 3.62972243 16.3289958 +C 6.87376585 2.56554422 16.96488573 +H 5.12457208 2.55236283 18.23006304 +H 6.03021066 4.09918775 18.22044313 +""", +) + + +entry( + index = 205, + label = "CNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37637,0.0617152,-6.92151e-05,4.5282e-08,-1.23669e-11,23371.3,39.2143], Tmin=(298.15,'K'), Tmax=(857.475,'K')), NASAPolynomial(coeffs=[2.92423,0.0323195,-1.77849e-05,5.29019e-09,-7.05388e-13,22291,9.78735], Tmin=(857.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(192.974,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267108,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.84223106955177 [kcal/mol] +Sf298: 70.88715609499403 [cal/(mol-K)] +N 11.70011723 10.42522867 10.42522867 +N 12.93714868 10.54992635 10.54992635 +N 13.6824066 11.75583763 11.75583763 +C 10.83166776 11.61125018 11.61125018 +H 9.93858868 11.38245073 11.38245073 +H 11.29983582 12.51417356 12.51417356 +H 10.51651514 11.80860113 11.80860113 +H 11.94342313 10.18302985 10.18302985 +H 12.68716721 10.57723388 10.57723388 +H 14.66334323 11.50158693 11.50158693 +H 13.5283168 12.50763829 12.50763829 +""", +) + + +entry( + index = 206, + label = "NCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60223,0.061158,-8.46592e-05,6.39344e-08,-1.93175e-11,-19243.7,35.8038], Tmin=(298.15,'K'), Tmax=(800.472,'K')), NASAPolynomial(coeffs=[5.11289,0.0226062,-1.2419e-05,3.77136e-09,-5.28135e-13,-20478.9,0.299596], Tmin=(800.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.649,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021545,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.63753462823453 [kcal/mol] +Sf298: 71.4809579803464 [cal/(mol-K)] +O 12.83657618 11.1671731 11.1671731 +O 14.23338143 10.90654956 10.90654956 +N 10.63054719 11.30258964 11.30258964 +C 11.98174355 11.16273078 11.16273078 +H 12.12443526 10.21580619 10.21580619 +H 12.26286421 11.99799555 11.99799555 +H 10.47402554 12.17838162 12.17838162 +H 10.34541854 10.53787968 10.53787968 +H 14.62580221 11.78001785 11.78001785 +""", +) + + +entry( + index = 207, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.934278,0.0321275,-5.11727e-05,4.39809e-08,-1.47732e-11,-4484.12,25.9296], Tmin=(298.15,'K'), Tmax=(738.558,'K')), NASAPolynomial(coeffs=[3.4511,0.00837694,-2.93681e-06,4.41292e-10,-3.55126e-14,-5131.91,6.10157], Tmin=(738.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.2527,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.367865058905715 [kcal/mol] +Sf298: 56.17346903437822 [cal/(mol-K)] +O 11.95632078 10.45689699 10.45689699 +N 10.52349459 10.69296933 10.69296933 +H 10.41063269 11.65108119 11.65108119 +H 10.17759803 10.07897324 10.07897324 +H 12.34232981 10.63033031 10.63033031 +""", +) + + +entry( + index = 208, + label = "ON=CC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62515,0.0660179,-7.99267e-05,5.28972e-08,-1.42659e-11,1565.83,40.4526], Tmin=(298.15,'K'), Tmax=(871.345,'K')), NASAPolynomial(coeffs=[4.07611,0.0306626,-1.90599e-05,6.32545e-09,-9.03162e-13,223.808,4.35944], Tmin=(871.345,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.5759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.582845727468605 [kcal/mol] +Sf298: 72.26013065409404 [cal/(mol-K)] +O 14.67966274 11.79132316 11.79132316 +N 14.22670667 10.84067341 10.84067341 +C 11.96074953 11.50800811 11.50800811 +C 12.93755656 10.76816174 10.76816174 +C 10.63775777 11.32319654 11.32319654 +H 12.3367355 12.22408003 12.22408003 +H 12.5812062 10.04546118 10.04546118 +H 9.92362189 11.87994896 11.87994896 +H 10.23465225 10.60947114 10.60947114 +H 15.63854924 11.72224566 11.72224566 +""", +) + + +entry( + index = 209, + label = "CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3111,0.0547489,-5.12179e-05,2.89603e-08,-7.17468e-12,1709.11,39.8441], Tmin=(298.15,'K'), Tmax=(902.162,'K')), NASAPolynomial(coeffs=[0.97504,0.0357451,-1.96209e-05,5.61137e-09,-7.04428e-13,935.747,19.6073], Tmin=(902.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.705,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267147,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.47531325410283 [kcal/mol] +Sf298: 70.07443355780498 [cal/(mol-K)] +N 9.75442813 11.00488142 11.00488142 +C 12.03892198 11.56803991 11.56803991 +C 13.3047947 11.2529985 11.2529985 +C 10.81819975 11.70866093 11.70866093 +H 12.18795538 12.51343981 12.51343981 +H 11.86621466 10.78975536 10.78975536 +H 13.21301282 10.28842188 10.28842188 +H 14.18236437 11.21849748 11.21849748 +H 13.48206817 12.01569559 12.01569559 +H 10.87066819 12.51488769 12.51488769 +H 9.80264972 10.27641386 10.27641386 +""", +) + + +entry( + index = 210, + label = "O=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.511148,0.0452617,-8.17968e-05,7.3758e-08,-2.56997e-11,-30106.9,23.9661], Tmin=(298.15,'K'), Tmax=(710.735,'K')), NASAPolynomial(coeffs=[6.01174,0.00855015,-4.31556e-06,1.0791e-09,-1.34376e-13,-31034,-5.27568], Tmin=(710.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.628,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.30642413459703 [kcal/mol] +Sf298: 62.616936249296174 [cal/(mol-K)] +O 14.91579945 10.10538283 10.10538283 +O 10.08285462 10.84074022 10.84074022 +C 12.50140735 10.4668403 10.4668403 +C 13.75838302 10.27784024 10.27784024 +C 11.24139577 10.66017307 10.66017307 +""", +) + + +entry( + index = 211, + label = "CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73879,0.0807083,-7.42366e-05,4.1744e-08,-1.04361e-11,-44474.9,48.2935], Tmin=(298.15,'K'), Tmax=(885.681,'K')), NASAPolynomial(coeffs=[1.0424,0.0545985,-3.00165e-05,8.45861e-09,-1.04065e-12,-45498.9,21.1044], Tmin=(885.681,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.877,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00396468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.21316902649133 [kcal/mol] +Sf298: 84.25477363884492 [cal/(mol-K)] +O 13.15972608 11.60895012 11.60895012 +O 15.36943408 11.47252144 11.47252144 +C 12.01486246 11.2619499 11.2619499 +C 10.77707441 11.80942815 11.80942815 +C 14.36023286 11.13933009 11.13933009 +C 16.66681613 11.12896275 11.12896275 +H 12.1162192 11.68290611 11.68290611 +H 11.95159264 10.16836794 10.16836794 +H 9.88501843 11.52011058 11.52011058 +H 10.69291514 11.41456823 11.41456823 +H 10.81401128 12.89815185 12.89815185 +H 14.55514144 11.62371702 11.62371702 +H 14.31999614 10.04196657 10.04196657 +H 17.36924199 11.39324481 11.39324481 +H 16.91823099 11.68503587 11.68503587 +H 16.74766254 10.0536697 10.0536697 +""", +) + + +entry( + index = 212, + label = "C=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97181,0.0680023,-7.16226e-05,4.36701e-08,-1.12552e-11,11484.8,42.0591], Tmin=(298.15,'K'), Tmax=(889.455,'K')), NASAPolynomial(coeffs=[2.49621,0.0389131,-2.2563e-05,6.89684e-09,-9.18721e-13,10334.2,11.6127], Tmin=(889.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(93.7648,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.375875483592875 [kcal/mol] +Sf298: 73.28603971678598 [cal/(mol-K)] +N 13.31129064 11.06299565 11.06299565 +C 10.98833121 10.59108228 10.59108228 +C 12.11423323 11.58556055 11.58556055 +C 11.99068074 12.88131051 12.88131051 +C 14.40149534 11.19164165 11.19164165 +H 10.8118072 10.13357136 10.13357136 +H 11.24026774 9.78084668 9.78084668 +H 10.07042118 11.06670104 11.06670104 +H 12.81651842 13.57285714 13.57285714 +H 11.04052566 13.28125856 13.28125856 +H 15.32630242 10.83244633 10.83244633 +H 14.45635715 11.64710099 11.64710099 +""", +) + + +entry( + index = 213, + label = "C=COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.14755,0.0826791,-8.66109e-05,5.10742e-08,-1.25966e-11,-38413,48.2929], Tmin=(298.15,'K'), Tmax=(925.686,'K')), NASAPolynomial(coeffs=[3.20143,0.0466022,-2.81512e-05,8.97234e-09,-1.22617e-12,-39958.7,8.65852], Tmin=(925.686,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-321.782,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.41757291938924 [kcal/mol] +Sf298: 79.85618772512035 [cal/(mol-K)] +O 13.31343825 12.42903925 12.42903925 +O 16.030418 11.92188138 11.92188138 +C 13.72188516 11.1495068 11.1495068 +C 15.19139618 10.97738723 10.97738723 +C 12.02579329 12.82768984 12.82768984 +C 11.05398193 12.17049531 12.17049531 +H 13.56442788 11.13303165 11.13303165 +H 13.12662255 10.35284884 10.35284884 +H 15.3276527 11.03277087 11.03277087 +H 15.51664263 9.99083374 9.99083374 +H 11.86994088 13.80891185 13.80891185 +H 10.08388252 12.63780589 12.63780589 +H 11.17505075 11.19063841 11.19063841 +H 15.73546635 12.80566772 12.80566772 +""", +) + + +entry( + index = 214, + label = "C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.17934,0.0438123,-5.58814e-05,3.94227e-08,-1.12596e-11,-17206.6,32.6054], Tmin=(298.15,'K'), Tmax=(835.844,'K')), NASAPolynomial(coeffs=[3.08116,0.0186352,-1.06942e-05,3.37784e-09,-4.77531e-13,-18085.9,8.17038], Tmin=(835.844,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.811,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.45354120139 [kcal/mol] +Sf298: 61.78208353204714 [cal/(mol-K)] +O 13.20211221 10.34429233 10.34429233 +C 12.07816717 11.10707571 11.10707571 +C 10.91656009 10.85004465 10.85004465 +H 12.20792645 11.92797119 11.92797119 +H 10.05850877 11.46894129 11.46894129 +H 10.8042992 10.02904538 10.02904538 +H 13.93632828 10.68504585 10.68504585 +""", +) + + +entry( + index = 215, + label = "ONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94184,0.0482972,-7.17055e-05,5.46336e-08,-1.64024e-11,-4200.34,32.546], Tmin=(298.15,'K'), Tmax=(805.981,'K')), NASAPolynomial(coeffs=[4.76221,0.0150261,-9.78579e-06,3.41735e-09,-5.16248e-13,-5281.02,1.64883], Tmin=(805.981,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.3267,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137853,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.293562197981678 [kcal/mol] +Sf298: 65.85898688937347 [cal/(mol-K)] +O 13.0622017 10.68735065 10.68735065 +O 10.99458798 9.61524646 9.61524646 +N 11.88867651 11.4034089 11.4034089 +N 10.79451451 10.80530221 10.80530221 +H 11.81370777 12.26457395 12.26457395 +H 12.77828545 9.80596939 9.80596939 +""", +) + + +entry( + index = 216, + label = "CC=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55359,0.0764929,-9.5112e-05,6.73239e-08,-1.96313e-11,-9989.83,41.8037], Tmin=(298.15,'K'), Tmax=(813.191,'K')), NASAPolynomial(coeffs=[4.67166,0.0360314,-2.04729e-05,6.12998e-09,-8.17265e-13,-11327.5,3.82295], Tmin=(813.191,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.1559,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.62865854919553 [kcal/mol] +Sf298: 80.85038408894842 [cal/(mol-K)] +O 15.85948503 12.48268019 12.48268019 +C 10.65691891 12.51123191 12.51123191 +C 12.13940991 12.34947641 12.34947641 +C 12.8592743 11.38002337 11.38002337 +C 14.30147689 11.14075159 11.14075159 +C 15.13308309 11.84779728 11.84779728 +H 10.24608257 11.77766301 11.77766301 +H 10.40322619 13.51091603 13.51091603 +H 10.14107052 12.39536258 12.39536258 +H 12.63777524 13.07580795 13.07580795 +H 12.34932814 10.66594945 10.66594945 +H 14.75641013 10.33353641 10.33353641 +""", +) + + +entry( + index = 217, + label = "CCCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58904,0.0764461,-7.53321e-05,4.35285e-08,-1.08308e-11,-53649.2,46.8579], Tmin=(298.15,'K'), Tmax=(903.702,'K')), NASAPolynomial(coeffs=[1.93212,0.0475919,-2.74553e-05,8.22175e-09,-1.06698e-12,-54828.3,16.0551], Tmin=(903.702,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-448.13,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.74446763917352 [kcal/mol] +Sf298: 80.50653508403079 [cal/(mol-K)] +O 13.35057207 11.77021057 11.77021057 +O 14.69374737 10.12942154 10.12942154 +C 10.94923709 11.71157834 11.71157834 +C 12.17036214 10.90905528 10.90905528 +C 10.64199045 12.88495293 12.88495293 +C 14.5267577 11.2360956 11.2360956 +H 11.08314861 12.06537017 12.06537017 +H 10.10229293 11.01675727 11.01675727 +H 12.1091277 10.57644148 10.57644148 +H 12.31821346 10.0306962 10.0306962 +H 11.4584091 13.60874104 13.60874104 +H 9.73303961 13.40319436 13.40319436 +H 10.49528219 12.53755146 12.53755146 +H 15.32195282 11.97710662 11.97710662 +""", +) + + +entry( + index = 218, + label = "CCOCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29682,0.0857893,-8.29959e-05,4.71413e-08,-1.1528e-11,-46548.4,50.0152], Tmin=(298.15,'K'), Tmax=(918.566,'K')), NASAPolynomial(coeffs=[2.06641,0.0537254,-3.06366e-05,9.14075e-09,-1.18574e-12,-47901.2,15.1173], Tmin=(918.566,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-389.482,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0039645,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.34929960660179 [kcal/mol] +Sf298: 83.68505475750692 [cal/(mol-K)] +O 12.5769871 11.79169781 11.79169781 +O 15.04748069 10.35580152 10.35580152 +C 13.48090998 12.27845396 12.27845396 +C 11.5425848 10.90768428 10.90768428 +C 14.33903533 11.22046036 11.22046036 +C 10.51705664 11.58130766 11.58130766 +H 11.97888982 10.02824686 10.02824686 +H 11.05908283 10.56449085 10.56449085 +H 14.12954537 12.97297009 12.97297009 +H 12.96253599 12.86041183 12.86041183 +H 13.73346612 10.55943809 10.55943809 +H 15.03123095 11.75331725 11.75331725 +H 10.11603499 12.47952148 12.47952148 +H 10.93779321 11.85973549 11.85973549 +H 9.68891353 10.89327031 10.89327031 +H 15.40829277 10.8886167 10.8886167 +""", +) + + +entry( + index = 219, + label = "CNCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61461,0.0716576,-6.5849e-05,3.5597e-08,-8.34501e-12,-23401.1,46.0361], Tmin=(298.15,'K'), Tmax=(946.757,'K')), NASAPolynomial(coeffs=[1.29179,0.0467033,-2.63125e-05,7.75692e-09,-9.93567e-13,-24519.5,17.8643], Tmin=(946.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.807,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.935440435789864 [kcal/mol] +Sf298: 76.45561766499073 [cal/(mol-K)] +O 14.69145375 12.39158805 12.39158805 +N 11.90118564 11.64503996 11.64503996 +C 12.87162638 10.98302403 10.98302403 +C 14.25946672 11.0440149 11.0440149 +C 10.56493279 11.7673355 11.7673355 +H 12.61187338 9.93137387 9.93137387 +H 12.88342396 11.52236242 11.52236242 +H 14.99444229 10.57489843 10.57489843 +H 14.25921014 10.48916833 10.48916833 +H 10.14398 10.80751962 10.80751962 +H 10.60825573 12.43822885 12.43822885 +H 9.88501331 12.20186003 12.20186003 +H 11.83566483 11.12165123 11.12165123 +H 13.91353359 12.86903589 12.86903589 +""", +) + + +entry( + index = 220, + label = "NC=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5728,0.0575309,-8.09628e-05,6.03603e-08,-1.78485e-11,-5955.64,34.6918], Tmin=(298.15,'K'), Tmax=(817.571,'K')), NASAPolynomial(coeffs=[5.14438,0.0197729,-1.16857e-05,3.86808e-09,-5.73475e-13,-7217.46,-0.984502], Tmin=(817.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.2292,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.481802142496019 [kcal/mol] +Sf298: 67.725656984392 [cal/(mol-K)] +O 12.64988604 10.52057326 10.52057326 +N 10.25044687 10.62477759 10.62477759 +N 12.1993177 11.84592895 11.84592895 +C 11.02082413 11.75420928 11.75420928 +H 10.57965036 12.69128928 12.69128928 +H 9.50374708 10.63991368 10.63991368 +H 10.72473221 9.74215579 9.74215579 +H 13.53377207 10.71299994 10.71299994 +""", +) + + +entry( + index = 221, + label = "CCC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56205,0.0734405,-8.67215e-05,5.92542e-08,-1.69119e-11,-42208.7,42.0818], Tmin=(298.15,'K'), Tmax=(821.84,'K')), NASAPolynomial(coeffs=[3.76835,0.0377635,-2.16069e-05,6.43556e-09,-8.45232e-13,-43413.6,8.15491], Tmin=(821.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-352.137,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00292957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.81053245588525 [kcal/mol] +Sf298: 80.10917919174399 [cal/(mol-K)] +O 13.47316445 13.16730906 13.16730906 +O 13.82126521 10.1163839 10.1163839 +C 11.63311017 12.02968074 12.02968074 +C 10.85156952 11.05982114 11.05982114 +C 13.05253637 12.19395443 12.19395443 +C 14.05628536 11.05762829 11.05762829 +H 11.64431393 11.63208494 11.63208494 +H 11.16391147 13.01488448 13.01488448 +H 9.82505255 10.97146475 10.97146475 +H 10.82341506 11.43050257 11.43050257 +H 11.29707671 10.06466208 10.06466208 +H 15.03559485 11.2083996 11.2083996 +""", +) + + +entry( + index = 222, + label = "C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.57417,0.0797509,-8.36229e-05,5.10668e-08,-1.32529e-11,-34570.2,46.865], Tmin=(298.15,'K'), Tmax=(880.923,'K')), NASAPolynomial(coeffs=[2.76397,0.046435,-2.69014e-05,8.14652e-09,-1.07402e-12,-35863.3,12.3921], Tmin=(880.923,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-289.381,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00344739,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.64821016538284 [kcal/mol] +Sf298: 82.03707243355659 [cal/(mol-K)] +O 11.54563891 12.11061971 12.11061971 +O 13.62958517 11.23599123 11.23599123 +C 12.40479711 11.00516079 11.00516079 +C 10.30865974 11.99034544 11.99034544 +C 14.44598634 12.17624445 12.17624445 +C 15.55627464 12.60765751 12.60765751 +H 12.55318231 10.86695242 10.86695242 +H 11.99657719 10.08872523 10.08872523 +H 9.72820655 12.87816671 12.87816671 +H 10.46857552 11.94470076 11.94470076 +H 9.75215345 11.09765628 11.09765628 +H 14.12129124 12.51862575 12.51862575 +H 15.84652038 12.25895669 12.25895669 +H 16.18883074 13.32278574 13.32278574 +""", +) + + +entry( + index = 223, + label = "OCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.64178,0.0829011,-9.13341e-05,5.77922e-08,-1.53317e-11,-66291.3,47.308], Tmin=(298.15,'K'), Tmax=(871.818,'K')), NASAPolynomial(coeffs=[3.5879,0.0451479,-2.63874e-05,8.13561e-09,-1.09437e-12,-67726.4,8.73223], Tmin=(871.818,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-553.089,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00344656,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.55729613237722 [kcal/mol] +Sf298: 83.4467743111309 [cal/(mol-K)] +O 12.22331544 11.21691146 11.21691146 +O 15.83295498 11.25446014 11.25446014 +O 9.95007115 11.46693883 11.46693883 +C 13.48543682 11.83537461 11.83537461 +C 14.53479549 10.72931726 10.72931726 +C 11.15382642 12.1570691 12.1570691 +H 13.73902633 12.5412739 12.5412739 +H 13.46464694 12.39705307 12.39705307 +H 14.28670721 10.04146862 10.04146862 +H 14.54655618 10.16372202 10.16372202 +H 11.14288081 12.78370894 12.78370894 +H 11.27972212 12.7903862 12.7903862 +H 9.80113127 10.91327081 10.91327081 +H 16.17883272 11.7071432 11.7071432 +""", +) + + +entry( + index = 224, + label = "ONC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69319,0.0737217,-9.93538e-05,7.05567e-08,-1.99498e-11,-20886.3,40.1727], Tmin=(298.15,'K'), Tmax=(847.013,'K')), NASAPolynomial(coeffs=[6.10298,0.0274534,-1.74049e-05,6.04781e-09,-9.07102e-13,-22545.6,-5.46035], Tmin=(847.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.67135533594278 [kcal/mol] +Sf298: 74.0688470740341 [cal/(mol-K)] +O 12.04199495 13.12984594 13.12984594 +O 14.28508588 11.29793407 11.29793407 +N 13.16923512 11.1077227 11.1077227 +C 12.02472218 11.77750093 11.77750093 +C 11.0512559 11.12434469 11.12434469 +H 13.51221807 11.62811588 11.62811588 +H 11.11516402 10.05389296 10.05389296 +H 10.1949655 11.63722462 11.63722462 +H 14.44525409 10.38682447 10.38682447 +H 11.21472232 13.53203656 13.53203656 +""", +) + + +entry( + index = 225, + label = "NOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56425,0.0573783,-7.52259e-05,5.52574e-08,-1.64642e-11,-26997.2,36.1669], Tmin=(298.15,'K'), Tmax=(805.563,'K')), NASAPolynomial(coeffs=[4.14695,0.0240555,-1.31798e-05,3.91168e-09,-5.30167e-13,-28078.5,5.24004], Tmin=(805.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.191,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215476,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.22225265009783 [kcal/mol] +Sf298: 71.08580502372212 [cal/(mol-K)] +O 12.57780864 11.27865231 11.27865231 +O 10.31055135 11.21338228 11.21338228 +N 13.86166972 11.00528485 11.00528485 +C 11.54206361 10.89200465 10.89200465 +H 11.54823531 9.80909781 9.80909781 +H 11.71502402 11.40692814 11.40692814 +H 14.35906906 11.89089051 11.89089051 +H 14.31490517 10.3654091 10.3654091 +H 10.24691098 12.17559106 12.17559106 +""", +) + + +entry( + index = 226, + label = "CC([NH+]=N[O-])C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51047,0.0821193,-9.05268e-05,5.77999e-08,-1.55168e-11,-4911.59,45.4389], Tmin=(298.15,'K'), Tmax=(862.722,'K')), NASAPolynomial(coeffs=[3.50479,0.0449564,-2.5912e-05,7.86862e-09,-1.04757e-12,-6294.57,7.95345], Tmin=(862.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.6515,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344727,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.560455680248695 [kcal/mol] +Sf298: 80.82674565534394 [cal/(mol-K)] +O 14.61102358 11.52673907 11.52673907 +N 12.83517046 11.37945622 11.37945622 +N 14.17125032 11.27506564 11.27506564 +C 11.88647915 11.73646735 11.73646735 +C 10.52482837 11.12459555 11.12459555 +C 11.825886 13.25775671 13.25775671 +H 12.28881596 11.2848365 11.2848365 +H 10.59005327 10.03854856 10.03854856 +H 10.12846878 11.52702586 11.52702586 +H 9.80757112 11.36073491 11.36073491 +H 11.42923603 13.74555954 13.74555954 +H 12.81658072 13.6601661 13.6601661 +H 11.17086729 13.49865667 13.49865667 +H 12.51312473 11.1663442 11.1663442 +""", +) + + +entry( + index = 227, + label = "O=NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45216,0.0815705,-0.000121128,9.05364e-08,-2.66013e-11,-50787.1,41.1051], Tmin=(298.15,'K'), Tmax=(820.354,'K')), NASAPolynomial(coeffs=[8.13489,0.0250714,-1.78177e-05,6.57886e-09,-1.01495e-12,-52688.1,-12.501], Tmin=(820.354,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.096,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00215509,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.56468344625402 [kcal/mol] +Sf298: 81.70148995370461 [cal/(mol-K)] +O 12.09149723 10.73641483 10.73641483 +O 14.14192472 11.33426936 11.33426936 +O 12.90466352 12.66996729 12.66996729 +O 10.39422804 12.56067733 12.56067733 +N 10.81780194 11.06350045 11.06350045 +N 9.93488983 11.85711228 11.85711228 +C 13.04045919 11.71022238 11.71022238 +H 10.39485676 10.21999012 10.21999012 +H 14.81947505 12.00372907 12.00372907 +""", +) + + +entry( + index = 228, + label = "C=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56735,0.0766927,-8.65143e-05,5.37098e-08,-1.37345e-11,-47164,45.1598], Tmin=(298.15,'K'), Tmax=(904.747,'K')), NASAPolynomial(coeffs=[3.86531,0.0394095,-2.46995e-05,8.15978e-09,-1.1477e-12,-48689.8,5.32148], Tmin=(904.747,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-394.161,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292937,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.98114177714686 [kcal/mol] +Sf298: 76.70394073507991 [cal/(mol-K)] +O 15.4345124 11.77013031 11.77013031 +O 14.45713479 12.53363835 12.53363835 +C 13.15544931 11.18706048 11.18706048 +C 11.87685613 11.5508517 11.5508517 +C 14.37709312 11.91637663 11.91637663 +C 10.76668497 11.91521915 11.91521915 +H 13.08827031 11.34966656 11.34966656 +H 13.37082552 10.11706879 10.11706879 +H 11.88811637 11.50314502 11.50314502 +H 9.85864343 12.15863929 12.15863929 +H 10.72644776 11.98568378 11.98568378 +H 16.18972624 12.23038459 12.23038459 +""", +) + + +entry( + index = 229, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57119,0.0605169,-5.8335e-05,3.41494e-08,-8.70854e-12,-2530.4,40.2582], Tmin=(298.15,'K'), Tmax=(886.21,'K')), NASAPolynomial(coeffs=[1.3423,0.0383402,-2.08e-05,5.91409e-09,-7.43634e-13,-3401.31,17.1469], Tmin=(886.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.6164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.7003963310678225 [kcal/mol] +Sf298: 70.82556995889125 [cal/(mol-K)] +C 10.82054711 10.91151594 10.91151594 +C 13.31023654 10.79742855 10.79742855 +C 12.09104221 11.65847509 11.65847509 +C 12.14055849 12.99426959 12.99426959 +H 10.5910048 10.18441651 10.18441651 +H 10.92883501 10.33950851 10.33950851 +H 9.9678904 11.58166806 11.58166806 +H 13.4827866 10.15875321 10.15875321 +H 13.17563807 10.123408 10.123408 +H 14.20818219 11.39123178 11.39123178 +H 11.25770126 13.60329151 13.60329151 +H 13.06672459 13.51771634 13.51771634 +""", +) + + +entry( + index = 230, + label = "CNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12089,0.0732996,-8.44236e-05,5.47162e-08,-1.46244e-11,-17241.7,42.5292], Tmin=(298.15,'K'), Tmax=(875.014,'K')), NASAPolynomial(coeffs=[3.89191,0.0366697,-2.16297e-05,6.87337e-09,-9.54992e-13,-18643.9,4.94205], Tmin=(875.014,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.052,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.514637813418428 [kcal/mol] +Sf298: 74.72027366018699 [cal/(mol-K)] +O 11.6631172 11.57282627 11.57282627 +N 12.91602475 11.87739124 11.87739124 +C 14.20452218 11.32408098 11.32408098 +C 11.74235015 11.36919044 11.36919044 +C 10.74074374 10.75884249 10.75884249 +H 14.29217827 10.24511779 10.24511779 +H 15.00969842 11.84306328 11.84306328 +H 14.32711152 11.49832164 11.49832164 +H 12.84474819 11.85459298 11.85459298 +H 9.81106149 10.54462133 10.54462133 +H 10.84897664 10.47575727 10.47575727 +H 12.16021608 12.37772493 12.37772493 +""", +) + + +entry( + index = 231, + label = "COCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35603,0.0748372,-7.83414e-05,4.73342e-08,-1.21295e-11,-36448.1,45.9926], Tmin=(298.15,'K'), Tmax=(889.994,'K')), NASAPolynomial(coeffs=[2.59621,0.0435898,-2.5675e-05,7.88209e-09,-1.04692e-12,-37685.5,13.2625], Tmin=(889.994,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-304.934,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.6052887014232 [kcal/mol] +Sf298: 80.268080421513 [cal/(mol-K)] +O 11.85042093 11.7504763 11.7504763 +O 13.7849465 10.61738933 10.61738933 +N 14.58506329 12.50655349 12.50655349 +C 12.45957209 10.88748585 10.88748585 +C 10.5616549 12.19003243 12.19003243 +C 14.76554087 11.50022422 11.50022422 +H 12.48319765 11.3420728 11.3420728 +H 11.96060774 9.91132429 9.91132429 +H 10.1877862 12.85380559 12.85380559 +H 10.62550677 12.73879494 12.73879494 +H 9.86855405 11.34628554 11.34628554 +H 15.69688474 11.17515945 11.17515945 +H 15.45894379 13.00961518 13.00961518 +""", +) + + +entry( + index = 232, + label = "CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.00423,0.0638968,-5.31578e-05,2.74792e-08,-6.45305e-12,-13426.2,42.248], Tmin=(298.15,'K'), Tmax=(922.479,'K')), NASAPolynomial(coeffs=[0.105394,0.046076,-2.4179e-05,6.53554e-09,-7.76894e-13,-14184.4,22.7532], Tmin=(922.479,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-113.531,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344753,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.24413900435503 [kcal/mol] +Sf298: 72.22717213748864 [cal/(mol-K)] +C 11.88623636 11.98077095 11.98077095 +C 13.29947316 12.28295987 12.28295987 +C 11.40106868 10.60852327 10.60852327 +C 10.90622122 13.08823815 13.08823815 +H 11.92872681 11.95431306 11.95431306 +H 14.0130159 11.51826958 11.51826958 +H 13.30924828 12.3139433 12.3139433 +H 13.6569651 13.25011468 13.25011468 +H 11.34363282 10.58435749 10.58435749 +H 10.40774938 10.37597385 10.37597385 +H 12.08117388 9.81260132 9.81260132 +H 10.82079594 13.14468669 13.14468669 +H 9.90656691 12.90426425 12.90426425 +H 11.23851945 14.06596755 14.06596755 +""", +) + + +entry( + index = 233, + label = "CC(=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07611,0.0544393,-6.2806e-05,4.05891e-08,-1.08052e-11,-25553.2,37.8202], Tmin=(298.15,'K'), Tmax=(877.96,'K')), NASAPolynomial(coeffs=[2.91307,0.0271514,-1.61824e-05,5.18456e-09,-7.23309e-13,-26604.8,9.70565], Tmin=(877.96,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.736,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.74966888181493 [kcal/mol] +Sf298: 67.6966944213811 [cal/(mol-K)] +O 12.77404558 10.00653153 10.00653153 +N 12.55953542 12.27174079 12.27174079 +C 10.54697348 10.76088756 10.76088756 +C 12.00129114 11.12596952 11.12596952 +H 9.92719036 11.650042 11.650042 +H 10.39931055 10.12640742 10.12640742 +H 10.22762974 10.18623492 10.18623492 +H 13.6927292 10.31639716 10.31639716 +H 11.87369216 13.01461569 13.01461569 +""", +) + + +entry( + index = 234, + label = "CC(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44785,0.0665255,-7.72882e-05,5.14876e-08,-1.42802e-11,-46317.8,40.1841], Tmin=(298.15,'K'), Tmax=(843.583,'K')), NASAPolynomial(coeffs=[3.37611,0.0341706,-1.97611e-05,6.02811e-09,-8.09014e-13,-47469.2,8.42268], Tmin=(843.583,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-386.385,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267116,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.38123380014694 [kcal/mol] +Sf298: 74.24247441991209 [cal/(mol-K)] +O 11.90466267 13.15789599 13.15789599 +O 14.03228916 11.5039277 11.5039277 +C 11.81781534 11.90931039 11.90931039 +C 10.59828799 11.11349794 11.11349794 +C 13.0853778 11.10328285 11.10328285 +H 11.71001525 12.07584989 12.07584989 +H 9.69680558 11.69995256 11.69995256 +H 10.5086164 10.16674676 10.16674676 +H 10.67930668 10.91413979 10.91413979 +H 13.10354852 10.11060235 10.11060235 +H 12.79453221 13.20218313 13.20218313 +""", +) + + +entry( + index = 235, + label = "OCOC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.39652,0.0581205,-8.14594e-05,6.12531e-08,-1.84306e-11,-28269.6,35.7471], Tmin=(298.15,'K'), Tmax=(800.496,'K')), NASAPolynomial(coeffs=[4.93154,0.0215027,-1.28433e-05,4.1082e-09,-5.83754e-13,-29442.8,2.02415], Tmin=(800.496,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.596,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189536,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.67360772575352 [kcal/mol] +Sf298: 72.13731574246883 [cal/(mol-K)] +O 12.27625954 12.09018734 12.09018734 +O 10.27595412 10.91415104 10.91415104 +N 13.84707639 10.20525817 10.20525817 +C 10.87824718 11.66259327 11.66259327 +C 13.104888 11.10234893 11.10234893 +H 10.97180494 11.14279164 11.14279164 +H 10.36352498 12.61411755 12.61411755 +H 10.57228725 9.99349218 9.99349218 +""", +) + + +entry( + index = 236, + label = "CC(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13695,0.0766989,-9.00248e-05,5.90635e-08,-1.59951e-11,-75769.5,43.7147], Tmin=(298.15,'K'), Tmax=(862.562,'K')), NASAPolynomial(coeffs=[4.14753,0.0382801,-2.32129e-05,7.42412e-09,-1.0279e-12,-77198.6,4.97187], Tmin=(862.562,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-631.599,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292974,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -147.61349187924642 [kcal/mol] +Sf298: 78.48382291981373 [cal/(mol-K)] +O 13.10985304 10.59748247 10.59748247 +O 12.08689416 11.27101131 11.27101131 +O 14.67185305 11.95806163 11.95806163 +C 12.01877413 11.38520276 11.38520276 +C 10.72301919 10.79316177 10.79316177 +C 14.36115525 11.02536228 11.02536228 +H 12.17099462 12.41772837 12.41772837 +H 10.63530095 9.7589968 9.7589968 +H 10.68507466 10.82368193 10.82368193 +H 9.88827803 11.36734866 11.36734866 +H 15.07764944 10.39518827 10.39518827 +H 12.85681298 11.77986059 11.77986059 +""", +) + + +entry( + index = 237, + label = "CCC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38951,0.0869216,-0.000106695,7.26895e-08,-2.03115e-11,-73865.4,45.8136], Tmin=(298.15,'K'), Tmax=(842.612,'K')), NASAPolynomial(coeffs=[5.29042,0.0409681,-2.48865e-05,7.96143e-09,-1.1063e-12,-75496.7,0.771542], Tmin=(842.612,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-615.707,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00318899,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -143.3201970388862 [kcal/mol] +Sf298: 84.60032600828389 [cal/(mol-K)] +O 15.30551388 10.5275862 10.5275862 +O 13.17525493 11.54920026 11.54920026 +O 14.09275762 10.44542702 10.44542702 +C 11.77072508 11.62744022 11.62744022 +C 10.61269705 12.08740426 12.08740426 +C 13.03117651 11.33967995 11.33967995 +C 14.1895018 10.72021926 10.72021926 +H 11.52173578 10.73042074 10.73042074 +H 12.02601967 12.37687449 12.37687449 +H 9.73494111 12.29278045 12.29278045 +H 10.35000018 11.32193767 11.32193767 +H 10.87218516 12.99213662 12.99213662 +H 15.97355949 10.13704229 10.13704229 +""", +) + + +entry( + index = 238, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.5578,0.0181663,-3.93731e-05,4.21683e-08,-1.69823e-11,-32767.3,0.764527], Tmin=(298.15,'K'), Tmax=(625.608,'K')), NASAPolynomial(coeffs=[4.17607,0.00142557,7.6597e-07,-6.0532e-10,1.1068e-13,-33094.9,-10.639], Tmin=(625.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-271.635,'kJ/mol'), Cp0=(8.32896,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.13086477227845 [kcal/mol] +Sf298: 27.11201120213956 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00383103 1.6370197 12.60428878 +Pt 2.83117797 1.63302052 12.59288425 +Pt 5.66613506 1.63742705 12.60524128 +Pt 1.41604722 4.08749406 12.59939951 +Pt 4.24546253 4.0875418 12.59969581 +Pt 7.0778415 4.08100141 12.60756335 +Pt 2.83080691 6.53751492 12.5985666 +Pt 5.66420291 6.53874505 12.5928447 +Pt 8.49147097 6.53876548 12.5930831 +Pt 0.00367955 -0.00869149 14.91947718 +Pt 2.83048868 0.00171237 14.9277728 +Pt 5.65728954 -0.00875508 14.9212149 +Pt 1.42524093 2.45446617 14.9217149 +Pt 4.23605264 2.45436389 14.92290302 +Pt 7.07746964 2.45726091 14.94572164 +Pt 2.83039022 4.90578767 14.93304238 +Pt 5.65532709 4.91379565 14.92286214 +Pt 8.49949736 4.91385513 14.92335636 +O 7.0972828 2.3253084 17.55899868 +H 6.40953736 1.65370219 17.68621733 +H 7.93256781 1.85409491 17.70204708 + + The two lowest frequencies, 0.0 and 62.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 239, + label = "NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55094,0.0774657,-0.000108185,7.90818e-08,-2.29707e-11,-50762.4,41.646], Tmin=(298.15,'K'), Tmax=(827.168,'K')), NASAPolynomial(coeffs=[6.77885,0.0275144,-1.76046e-05,6.07909e-09,-9.07129e-13,-52471.3,-6.22949], Tmin=(827.168,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.099,'kJ/mol'), Cp0=(0.000344799,'J/(mol*K)'), CpInf=(0.002412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.75090033961312 [kcal/mol] +Sf298: 80.18260002610315 [cal/(mol-K)] +O 13.32110759 10.56993116 10.56993116 +O 15.3277261 11.38373048 11.38373048 +O 13.73359679 11.50684933 11.50684933 +N 11.64486789 10.3812386 10.3812386 +N 11.11335895 11.55875296 11.55875296 +C 14.067071 11.16150525 11.16150525 +H 12.03387356 10.061297 10.061297 +H 10.70071984 12.00397163 12.00397163 +H 11.53952421 12.16453657 12.16453657 +H 15.80210247 11.84800507 11.84800507 +""", +) + + +entry( + index = 240, + label = "CNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81068,0.0629117,-7.97325e-05,5.76493e-08,-1.71212e-11,-5814.67,37.5115], Tmin=(298.15,'K'), Tmax=(802.277,'K')), NASAPolynomial(coeffs=[4.02933,0.0288117,-1.59822e-05,4.67958e-09,-6.16625e-13,-6912.29,6.01863], Tmin=(802.277,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.1476,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.856136995234221 [kcal/mol] +Sf298: 73.88623525777885 [cal/(mol-K)] +O 14.95600793 12.34623217 12.34623217 +N 11.78803174 11.12432328 11.12432328 +C 10.61948435 11.77692535 11.77692535 +C 12.96694699 11.15040771 11.15040771 +C 14.02193787 11.78824935 11.78824935 +H 10.81200325 12.84641871 12.84641871 +H 10.36342274 11.38303683 11.38303683 +H 9.761789 11.64159871 11.64159871 +H 11.56479822 10.1735061 10.1735061 +H 13.02848149 10.73098265 10.73098265 +""", +) + + +entry( + index = 241, + label = "C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.75305,0.0796023,-8.20732e-05,4.88682e-08,-1.23411e-11,-21019.3,46.5525], Tmin=(298.15,'K'), Tmax=(901.549,'K')), NASAPolynomial(coeffs=[2.66375,0.0466954,-2.73227e-05,8.38204e-09,-1.11427e-12,-22356.6,11.5394], Tmin=(901.549,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.884,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344687,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.819413501512905 [kcal/mol] +Sf298: 79.40466008179034 [cal/(mol-K)] +O 13.27464423 12.96145823 12.96145823 +C 12.10624608 10.94959955 10.94959955 +C 10.78500189 11.66512269 11.66512269 +C 13.34480947 11.79176329 11.79176329 +C 14.65225342 11.08992942 11.08992942 +C 15.82304909 11.6579224 11.6579224 +H 12.17714296 10.59849673 10.59849673 +H 12.18491045 10.03809487 10.03809487 +H 10.70481765 11.98354677 11.98354677 +H 10.69990561 12.55733282 12.55733282 +H 9.94500945 11.00538419 11.00538419 +H 14.61805275 10.07536237 10.07536237 +H 15.85951601 12.66626709 12.66626709 +H 16.76017822 11.13216357 11.13216357 +""", +) + + +entry( + index = 242, + label = "NC=CC=C", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1443,0.0726078,-8.2633e-05,5.29928e-08,-1.4037e-11,8306.54,42.0411], Tmin=(298.15,'K'), Tmax=(880.95,'K')), NASAPolynomial(coeffs=[3.7323,0.0368433,-2.17359e-05,6.90789e-09,-9.58663e-13,6918.78,5.0396], Tmin=(880.95,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(67.3247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.20521735805505 [kcal/mol] +Sf298: 73.2057937474115 [cal/(mol-K)] +N 10.75951489 11.96061138 11.96061138 +C 13.19482469 11.87421367 11.87421367 +C 14.41516472 11.10748902 11.10748902 +C 11.98428584 11.3121299 11.3121299 +C 15.63726313 11.61250829 11.61250829 +H 14.3163716 10.03302465 10.03302465 +H 13.25834577 12.94938172 12.94938172 +H 11.90501734 10.23933152 10.23933152 +H 15.78572611 12.67277515 12.67277515 +H 16.50886544 10.97608861 10.97608861 +H 10.00667741 11.5453162 11.5453162 +H 10.77033264 12.96872904 12.96872904 +""", +) + + +entry( + index = 243, + label = "CCOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61141,0.0900101,-0.00011219,7.64281e-08,-2.12138e-11,-72983.6,46.749], Tmin=(298.15,'K'), Tmax=(849.594,'K')), NASAPolynomial(coeffs=[5.82357,0.0408804,-2.54483e-05,8.36244e-09,-1.18478e-12,-74756.7,-1.89288], Tmin=(849.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-608.485,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00318897,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -141.5091709806902 [kcal/mol] +Sf298: 85.35294657854568 [cal/(mol-K)] +O 12.73450473 10.72832345 10.72832345 +O 14.08602817 11.31225745 11.31225745 +O 16.08960385 11.32584947 11.32584947 +O 14.48462801 10.16022176 10.16022176 +C 11.87603393 11.67889291 11.67889291 +C 10.49072504 11.05033214 11.05033214 +C 14.83976241 10.84216604 10.84216604 +H 12.22273286 11.82154812 11.82154812 +H 11.90404216 12.63131539 12.63131539 +H 9.78648627 11.72599269 11.72599269 +H 10.48273904 10.09749953 10.09749953 +H 10.15907336 10.88766892 10.88766892 +H 16.63103043 11.02257757 11.02257757 +""", +) + + +entry( + index = 244, + label = "[O-]N=[NH+]OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22801,0.0814593,-0.000122712,9.32995e-08,-2.78811e-11,-49486.6,40.2871], Tmin=(298.15,'K'), Tmax=(808.503,'K')), NASAPolynomial(coeffs=[8.28188,0.0245178,-1.70744e-05,6.19846e-09,-9.49552e-13,-51347.9,-12.7954], Tmin=(808.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-412.092,'kJ/mol'), Cp0=(0.000344769,'J/(mol*K)'), CpInf=(0.00215417,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.87569278217815 [kcal/mol] +Sf298: 82.45136108598282 [cal/(mol-K)] +O 12.98905918 10.29408769 10.29408769 +O 15.07068597 10.94680279 10.94680279 +O 13.47186792 12.34689961 12.34689961 +O 9.97349433 11.80503776 11.80503776 +N 11.63090147 10.57334824 10.57334824 +N 11.0419065 11.34085619 11.34085619 +C 13.82255502 11.33170486 11.33170486 +H 11.44670618 10.876853 10.876853 +H 15.6655375 11.65259653 11.65259653 +""", +) + + +entry( + index = 245, + label = "OCON=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46564,0.0653398,-7.92775e-05,5.30832e-08,-1.45414e-11,-22607.2,40.2017], Tmin=(298.15,'K'), Tmax=(858.301,'K')), NASAPolynomial(coeffs=[3.95835,0.0307408,-1.88102e-05,6.11596e-09,-8.60983e-13,-23881.6,5.51973], Tmin=(858.301,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.285,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241324,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.4075312470407 [kcal/mol] +Sf298: 73.22536539426976 [cal/(mol-K)] +O 12.26798205 11.04473727 11.04473727 +O 10.08116441 11.13993116 11.13993116 +N 13.34490707 11.82777084 11.82777084 +C 11.15614328 11.93316985 11.93316985 +C 14.37015626 11.10706653 11.10706653 +H 11.42092794 12.56680297 12.56680297 +H 10.94367122 12.53526786 12.53526786 +H 15.24211547 11.6304736 11.6304736 +H 14.39151626 10.02743101 10.02743101 +H 9.7629585 10.63813568 10.63813568 +""", +) + + +entry( + index = 246, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98422,0.0383218,-3.49551e-05,1.67178e-08,-3.17098e-12,1906.44,15.1292], Tmin=(298.15,'K'), Tmax=(944.864,'K')), NASAPolynomial(coeffs=[2.04027,0.0234361,-1.47395e-05,4.86437e-09,-6.72371e-13,1049.88,-4.56662], Tmin=(944.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.1428,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.444612489019496 [kcal/mol] +Sf298: 27.490953667282913 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0133108 1.64853747 12.64537961 +Pt 2.82708236 1.63156847 12.57146948 +Pt 5.69206425 1.64803139 12.61783386 +Pt 1.43870856 4.08560786 12.5815867 +Pt 4.27386843 4.10424682 12.61770839 +Pt 7.083865 4.08898987 12.62983883 +Pt 2.84622789 6.54634806 12.60119164 +Pt 5.66854433 6.51898513 12.64524765 +Pt 8.50520303 6.55781102 12.58163177 +Pt 0.03129536 0.01693275 14.94679944 +Pt 2.85464088 0.01183918 14.9279534 +Pt 5.70194588 0.02553068 14.92716672 +Pt 1.43856946 2.46455753 14.92775464 +Pt 4.22035241 2.43551289 14.86389938 +Pt 7.10468244 2.50097163 15.12608969 +Pt 2.87414925 4.92345842 14.92709944 +Pt 5.71938329 4.90085237 15.12513299 +Pt 8.59379899 4.96037899 14.86266934 +C 5.63456181 3.25703641 17.72679062 +C 5.91791629 3.43369574 19.03391838 +C 6.51177617 3.75852929 16.67922705 +H 4.72704795 2.72788058 17.4445032 +H 5.26418226 3.05413715 19.80915014 +H 6.8170359 3.95091059 19.35066103 +H 7.38484348 4.26307833 17.10263475 + + The two lowest frequencies, 0.0 and 52.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 247, + label = "NOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5115,0.0522962,-6.75322e-05,4.80226e-08,-1.38337e-11,9.36681,35.8363], Tmin=(298.15,'K'), Tmax=(828.19,'K')), NASAPolynomial(coeffs=[3.72011,0.0221943,-1.30044e-05,4.12308e-09,-5.80128e-13,-1022.67,6.9481], Tmin=(828.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.734497,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189595,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.1371574036371404 [kcal/mol] +Sf298: 68.57879243391011 [cal/(mol-K)] +O 12.41453399 10.19405095 10.19405095 +N 13.56152431 11.11807614 11.11807614 +N 11.07469594 12.06981053 12.06981053 +C 11.21460771 10.80815364 10.80815364 +H 10.43967939 10.04001159 10.04001159 +H 13.15965262 12.02839153 12.02839153 +H 14.11528566 10.81467026 10.81467026 +H 10.09393226 12.32961308 12.32961308 +""", +) + + +entry( + index = 248, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674474,0.0426258,-4.46284e-05,2.87704e-08,-8.24904e-12,-2764.14,2.28143], Tmin=(298.15,'K'), Tmax=(759.715,'K')), NASAPolynomial(coeffs=[1.78849,0.0296583,-1.90255e-05,6.30371e-09,-8.56056e-13,-3138.37,-8.92415], Tmin=(759.715,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.6332,'kJ/mol'), Cp0=(0.297592,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.808497392487187 [kcal/mol] +Sf298: 18.67440620738694 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0247562 1.63819287 12.62863151 +Pt 2.82393896 1.62801214 12.58266062 +Pt 5.67594821 1.63912695 12.63396462 +Pt 1.40509684 4.0841929 12.59408593 +Pt 4.23881951 4.08330248 12.590839 +Pt 7.07198222 4.05939328 12.63592228 +Pt 2.82234052 6.53561255 12.59447777 +Pt 5.65608577 6.5341063 12.58586079 +Pt 8.48812338 6.53155684 12.59366056 +Pt -0.01292895 -0.01880088 14.91116154 +Pt 2.81554952 -0.01108476 14.92008704 +Pt 5.64280025 -0.01436029 14.9246911 +Pt 1.40930409 2.44404648 14.90265581 +Pt 4.22340432 2.43723477 14.89882109 +Pt 7.06524343 2.44325584 15.17749757 +Pt 2.81419143 4.89454862 14.91821428 +Pt 5.64638676 4.90268133 14.90738634 +Pt 8.47792639 4.89983791 14.93056686 +C 5.86688044 2.89201577 17.91306497 +C 8.17758214 1.94923788 17.8756317 +C 7.10487815 2.40009109 17.2123232 +H 5.9941978 2.79272012 18.99662318 +H 4.98166783 2.31919408 17.61763986 +H 5.66337814 3.94246966 17.6836447 +H 8.16157295 1.93704615 18.96429641 +H 9.08146115 1.58661364 17.40347533 +""", +) + + +entry( + index = 249, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05303,0.0544046,-7.46435e-05,5.70242e-08,-1.76769e-11,-8710.01,34.0964], Tmin=(298.15,'K'), Tmax=(775.558,'K')), NASAPolynomial(coeffs=[4.16832,0.0223194,-1.25913e-05,3.68747e-09,-4.84914e-13,-9675.07,5.66294], Tmin=(775.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-72.7835,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.82548440116089 [kcal/mol] +Sf298: 71.07547987197874 [cal/(mol-K)] +O 11.3933329 13.13184923 13.13184923 +N 14.4261776 11.18033935 11.18033935 +C 11.92427109 10.77214308 10.77214308 +C 11.03333009 12.01971865 12.01971865 +C 13.31525029 11.00343819 11.00343819 +H 11.47235172 10.03661871 10.03661871 +H 11.86637903 10.32894051 10.32894051 +H 9.98653689 11.79922348 11.79922348 +""", +) + + +entry( + index = 250, + label = "C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83037,0.0677179,-7.73172e-05,4.9549e-08,-1.31286e-11,22470.4,40.9016], Tmin=(298.15,'K'), Tmax=(878.887,'K')), NASAPolynomial(coeffs=[3.45489,0.0345606,-2.07266e-05,6.62237e-09,-9.17923e-13,21189.8,6.69515], Tmin=(878.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(185.238,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267112,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.186689231674166 [kcal/mol] +Sf298: 72.01195844134602 [cal/(mol-K)] +C 14.09103542 11.05512313 11.05512313 +C 12.89187417 11.64783774 11.64783774 +C 15.33663875 11.50643673 11.50643673 +C 10.46081316 10.74559854 10.74559854 +C 11.66870417 11.20075756 11.20075756 +H 13.93336285 10.19185709 10.19185709 +H 13.0263662 12.52303142 12.52303142 +H 16.1917885 11.02886058 11.02886058 +H 15.52974504 12.36607741 12.36607741 +H 9.84009147 11.09734773 11.09734773 +H 10.02388329 10.00348928 10.00348928 +""", +) + + +entry( + index = 251, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56958,0.0517872,-5.35778e-05,3.01906e-08,-7.02081e-12,-9752.55,13.9459], Tmin=(298.15,'K'), Tmax=(977.055,'K')), NASAPolynomial(coeffs=[2.08805,0.0286237,-1.80141e-05,5.92305e-09,-8.11022e-13,-10858,-13.2172], Tmin=(977.055,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-82.9214,'kJ/mol'), Cp0=(0.00106615,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.75217289254446 [kcal/mol] +Sf298: 13.74298683848715 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02170302 1.6367978 12.61443603 +Pt 2.82396562 1.62660407 12.57902027 +Pt 5.67020853 1.61892569 12.64760134 +Pt 1.40625631 4.08170786 12.59115806 +Pt 4.2424103 4.08285191 12.57871694 +Pt 7.07159597 4.05850514 12.62682876 +Pt 2.80805985 6.54202603 12.61973615 +Pt 5.66191235 6.52891441 12.5750844 +Pt 8.51159715 6.54469919 12.63539373 +Pt 0.0298502 -0.03781932 14.87583403 +Pt 2.80392115 -0.01311969 14.91392928 +Pt 5.62284984 -0.02746696 15.10488714 +Pt 1.4075717 2.44146524 14.90860525 +Pt 4.20113634 2.45775097 14.88865913 +Pt 7.05997433 2.46164311 15.08578901 +Pt 2.81797679 4.87716601 14.90694146 +Pt 5.64369635 4.89405401 14.91956382 +Pt 8.47409058 4.88292022 14.92098692 +C 6.78290031 0.7791248 17.25429565 +C 6.93343504 2.21381834 17.20703855 +C 5.54270942 0.07953775 17.26187316 +H 7.69123468 0.18873799 17.35531379 +H 7.87788947 2.59076243 17.59260409 +H 6.06870339 2.79255954 17.52556852 +H 5.55262953 -0.94577959 17.6178123 +H 4.64764794 0.6400313 17.515546 +""", +) + + +entry( + index = 252, + label = "[Pt]=CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58972,0.0461151,-4.9923e-05,2.75677e-08,-6.06615e-12,7723.95,12.533], Tmin=(298.15,'K'), Tmax=(1063.44,'K')), NASAPolynomial(coeffs=[3.34637,0.0200408,-1.31659e-05,4.53809e-09,-6.55316e-13,6247.88,-21.3603], Tmin=(1063.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(62.1687,'kJ/mol'), Cp0=(1.17218e-11,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.519523704713066 [kcal/mol] +Sf298: 7.628505411770757 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03171883 1.66033072 12.63643203 +Pt 2.81460922 1.63718827 12.56715885 +Pt 5.6863512 1.6459968 12.62635776 +Pt 1.45142548 4.10537267 12.61295433 +Pt 4.25926336 4.10923034 12.61180706 +Pt 7.09377943 4.09182268 12.62790429 +Pt 2.84139033 6.52521161 12.64389982 +Pt 5.65460498 6.52973889 12.64359993 +Pt 8.50346463 6.56238792 12.58431101 +Pt 0.00385825 0.084228 14.94648242 +Pt 2.84986925 0.0438956 14.90991113 +Pt 5.70091194 0.02428643 14.94676811 +Pt 1.3963002 2.4703059 14.91385871 +Pt 4.21716646 2.41602406 14.87491221 +Pt 7.08449142 2.50071291 15.22248721 +Pt 2.8659161 4.96652066 15.19038203 +Pt 5.80931256 4.97844292 15.0723728 +Pt 8.615048 4.97008012 14.87839134 +C 5.07849829 3.68923149 17.36580444 +C 6.45810486 3.77383907 16.69050291 +C 4.29178831 3.96222766 16.10458157 +H 4.84206847 2.72999223 17.8413641 +H 4.96928263 4.49002328 18.10779977 +H 7.26899628 4.15684977 17.31093524 +""", +) + + +entry( + index = 253, + label = "O=CCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.78026,0.0794895,-8.13133e-05,4.79682e-08,-1.20187e-11,-46418.5,47.3311], Tmin=(298.15,'K'), Tmax=(906.103,'K')), NASAPolynomial(coeffs=[2.55768,0.0470934,-2.76788e-05,8.50327e-09,-1.12908e-12,-47748.2,12.654], Tmin=(906.103,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-388.096,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.30888434921513 [kcal/mol] +Sf298: 80.62968070923132 [cal/(mol-K)] +O 13.26173578 12.95603159 12.95603159 +O 10.31951188 14.01392987 14.01392987 +C 12.06689945 10.98466339 10.98466339 +C 10.90947896 11.67429302 11.67429302 +C 13.38701217 11.73383261 11.73383261 +C 10.52431108 13.03379509 13.03379509 +H 12.20093564 9.98021526 9.98021526 +H 11.81909705 10.85991387 10.85991387 +H 10.0118205 11.04804543 11.04804543 +H 11.12331775 11.77459959 11.77459959 +H 13.61366172 11.95272222 11.95272222 +H 14.20334048 11.12365002 11.12365002 +H 10.38848948 13.07807473 13.07807473 +H 13.93885572 13.57790896 13.57790896 +""", +) + + +entry( + index = 254, + label = "CC(N=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37973,0.0677514,-8.10638e-05,5.53935e-08,-1.56732e-11,-4536.52,39.9789], Tmin=(298.15,'K'), Tmax=(832.21,'K')), NASAPolynomial(coeffs=[3.76045,0.0334301,-1.91982e-05,5.83115e-09,-7.83505e-13,-5724.87,6.84355], Tmin=(832.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.8978,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.256949483201029 [kcal/mol] +Sf298: 75.06178000552882 [cal/(mol-K)] +O 11.62565578 13.0838154 13.0838154 +N 13.19142834 11.55446123 11.55446123 +N 14.16166827 10.89264345 10.89264345 +C 12.01422779 11.72349914 11.72349914 +C 10.84986864 10.90289209 10.90289209 +H 12.31316065 11.38752428 11.38752428 +H 11.09063882 9.83924122 9.83924122 +H 10.62390901 11.19331707 11.19331707 +H 9.97362698 11.08222511 11.08222511 +H 12.38919528 13.6252944 13.6252944 +H 14.00708599 10.53238838 10.53238838 +""", +) + + +entry( + index = 255, + label = "CN=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.26067,0.080063,-9.7561e-05,6.53545e-08,-1.78783e-11,1361.64,43.4909], Tmin=(298.15,'K'), Tmax=(860.05,'K')), NASAPolynomial(coeffs=[4.93654,0.0372839,-2.29437e-05,7.50974e-09,-1.06241e-12,-220.234,0.507109], Tmin=(860.05,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.69484,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292946,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.776323289247507 [kcal/mol] +Sf298: 78.06859694925964 [cal/(mol-K)] +O 11.69462008 10.26263181 10.26263181 +N 14.10426625 11.11839443 11.11839443 +N 13.2400625 12.01802555 12.01802555 +C 15.47067443 11.62821676 11.62821676 +C 11.8957019 11.57942613 11.57942613 +C 10.93357613 12.49421961 12.49421961 +H 16.00590975 11.36673257 11.36673257 +H 15.95550047 11.08605649 11.08605649 +H 15.50921257 12.70665976 12.70665976 +H 11.22363854 13.50747429 13.50747429 +H 9.88144636 12.24636077 12.24636077 +H 10.74368271 10.08951103 10.08951103 +""", +) + + +entry( + index = 256, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45855,0.0331742,-3.85878e-05,2.89848e-08,-9.22355e-12,-1361.32,28.8698], Tmin=(298.15,'K'), Tmax=(756.447,'K')), NASAPolynomial(coeffs=[1.52025,0.0174243,-7.35979e-06,1.46597e-09,-1.29759e-13,-1812.03,15.3299], Tmin=(756.447,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.7335,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2132896798756776 [kcal/mol] +Sf298: 57.56993395957407 [cal/(mol-K)] +N 11.88048244 10.99637719 10.99637719 +C 10.4307337 10.95528529 10.95528529 +H 9.94641908 10.37824983 10.37824983 +H 10.03474848 11.97148061 11.97148061 +H 10.14162732 10.521824 10.521824 +H 12.27299308 10.06122023 10.06122023 +H 12.34742048 11.53939491 11.53939491 +""", +) + + +entry( + index = 257, + label = "CCC=C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.52226,0.0903885,-8.26047e-05,4.57907e-08,-1.11927e-11,-7143.21,51.0166], Tmin=(298.15,'K'), Tmax=(908.274,'K')), NASAPolynomial(coeffs=[1.30254,0.0603325,-3.2968e-05,9.35795e-09,-1.16479e-12,-8382.98,18.7475], Tmin=(908.274,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-61.933,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00448105,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.768816188459489 [kcal/mol] +Sf298: 85.85844848140566 [cal/(mol-K)] +C 10.80663062 13.67981347 13.67981347 +C 11.17740986 15.1364939 15.1364939 +C 13.81469657 11.16335487 11.16335487 +C 12.0708708 11.30631029 11.30631029 +C 12.57598587 11.84889372 11.84889372 +C 12.0101829 12.85559019 12.85559019 +H 10.2604832 13.24421272 13.24421272 +H 10.112322 13.68589514 13.68589514 +H 10.28415613 15.73337693 15.73337693 +H 11.81968824 15.17542058 15.17542058 +H 11.71885347 15.60470716 15.60470716 +H 14.1511206 11.59217738 11.59217738 +H 13.63534214 10.09326742 10.09326742 +H 14.63639827 11.23664645 11.23664645 +H 11.83716057 10.23953333 10.23953333 +H 12.8468795 11.38724407 11.38724407 +H 11.18132319 11.81517239 11.81517239 +H 12.48953206 13.15235267 13.15235267 +""", +) + + +entry( + index = 258, + label = "O=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.750467,0.0308592,-2.85653e-05,1.47331e-08,-3.2588e-12,-26122.2,11.1027], Tmin=(298.15,'K'), Tmax=(953.679,'K')), NASAPolynomial(coeffs=[1.42104,0.0217512,-1.42398e-05,4.71884e-09,-6.33645e-13,-26536.4,0.729385], Tmin=(953.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-217.951,'kJ/mol'), Cp0=(8.31975,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.07776844848437 [kcal/mol] +Sf298: 29.566487252337353 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00560399 1.63989492 12.58775394 +Pt 2.85155224 1.64735492 12.63020172 +Pt 5.64958599 1.64890071 12.63320641 +Pt 1.42149782 4.08988385 12.59275027 +Pt 4.25041457 4.07290914 12.62889432 +Pt 7.0812332 4.09081491 12.59392183 +Pt 2.83502923 6.54386096 12.58625031 +Pt 5.66540172 6.54233128 12.58594096 +Pt 8.49975802 6.54234678 12.59147402 +Pt 0.00671732 0.00932696 14.91964646 +Pt 2.83400224 0.00116614 14.9058638 +Pt 5.6787276 0.00244032 14.91596551 +Pt 1.40988842 2.46268678 14.91841409 +Pt 4.2547573 2.46526536 15.12366303 +Pt 7.09604555 2.45936091 14.91375689 +Pt 2.83576057 4.92391991 14.91451444 +Pt 5.67279699 4.92227987 14.91356414 +Pt 8.50251126 4.91323645 14.91655166 +O 3.40976545 0.52126445 18.2132856 +C 4.32065435 2.51893329 17.23837808 +C 3.23503535 1.6469855 17.76987254 +H 4.15748869 3.56765904 17.49692891 +H 5.30792725 2.16940576 17.53837447 +H 2.21653902 2.09750034 17.75691701 + + The two lowest frequencies, 0.0 and 51.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 259, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53923,0.0195723,-2.44953e-05,1.47912e-08,-3.43743e-12,-2723.76,4.95934], Tmin=(298.15,'K'), Tmax=(1048.63,'K')), NASAPolynomial(coeffs=[2.32945,0.00481955,-3.39854e-06,1.38283e-09,-2.41721e-13,-3535.36,-13.8896], Tmin=(1048.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.5294,'kJ/mol'), Cp0=(1.23963e-28,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.971861168220021 [kcal/mol] +Sf298: 2.1040919209904816 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01115738 1.64311096 12.61607687 +Pt 2.84494342 1.64250587 12.61529268 +Pt 5.66435962 1.64377471 12.62769837 +Pt 1.41744989 4.08530775 12.5928855 +Pt 4.25576414 4.0835808 12.62770264 +Pt 7.07313531 4.08368556 12.62855358 +Pt 2.83513859 6.54075994 12.59266586 +Pt 5.66425925 6.52453921 12.61609575 +Pt 8.49355524 6.54063199 12.59286717 +Pt 0.00287996 0.00163474 14.92472055 +Pt 2.83376646 0.00088508 14.92440764 +Pt 5.66534683 -0.02928665 14.9182665 +Pt 1.417684 2.45364303 14.92443031 +Pt 4.20947971 2.43037969 15.06631794 +Pt 7.11835462 2.43153474 15.07089422 +Pt 2.8073432 4.92096249 14.918273 +Pt 5.66495899 4.94898189 15.07090611 +Pt 8.52308536 4.92084181 14.91914267 +C 5.66171693 3.26869997 16.15231579 +H 5.65636765 3.26576487 17.24612545 +""", +) + + +entry( + index = 260, + label = "N=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57382,0.0586013,-8.04226e-05,5.90094e-08,-1.73626e-11,-4215.38,35.9061], Tmin=(298.15,'K'), Tmax=(814.558,'K')), NASAPolynomial(coeffs=[4.77975,0.0224909,-1.39264e-05,4.58684e-09,-6.59693e-13,-5413.37,1.93755], Tmin=(814.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.741,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189607,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.9250737413462575 [kcal/mol] +Sf298: 70.7868969639543 [cal/(mol-K)] +O 10.85424334 13.14678902 13.14678902 +N 14.22856222 11.73942891 11.73942891 +C 11.82103635 10.96068281 10.96068281 +C 10.72976804 11.93552007 11.93552007 +C 13.09539066 11.34000995 11.34000995 +H 11.58423185 9.9057511 9.9057511 +H 9.72494862 11.46614604 11.46614604 +H 14.852999 11.89940738 11.89940738 +""", +) + + +entry( + index = 261, + label = "[O-]N=[NH+]OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59035,0.0683678,-0.000102107,7.82414e-08,-2.36832e-11,-23397.9,36.8125], Tmin=(298.15,'K'), Tmax=(798.084,'K')), NASAPolynomial(coeffs=[6.71549,0.0217293,-1.44542e-05,5.0261e-09,-7.49723e-13,-24883.4,-5.98448], Tmin=(798.084,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.979,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.503498497807044 [kcal/mol] +Sf298: 76.5836651994255 [cal/(mol-K)] +O 12.22310768 11.927248 11.927248 +O 13.22216605 11.10210601 11.10210601 +O 10.45977078 10.02002777 10.02002777 +N 11.01027015 12.14679779 12.14679779 +N 10.08333883 11.15927878 11.15927878 +C 13.23923947 11.34618107 11.34618107 +H 10.60799014 13.04350558 13.04350558 +H 14.05942863 11.16663137 11.16663137 +""", +) + + +entry( + index = 262, + label = "NONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58318,0.0632623,-9.09515e-05,7.02026e-08,-2.1479e-11,22538.3,35.6977], Tmin=(298.15,'K'), Tmax=(795.325,'K')), NASAPolynomial(coeffs=[5.81194,0.0210376,-1.13102e-05,3.44093e-09,-4.92196e-13,21203.1,-2.8809], Tmin=(795.325,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(186.827,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00215398,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.501283696188864 [kcal/mol] +Sf298: 72.27824166833702 [cal/(mol-K)] +O 13.16534639 10.82132864 10.82132864 +N 11.92684621 10.80658933 10.80658933 +N 11.17377026 11.95765253 11.95765253 +N 14.15013944 11.58562264 11.58562264 +H 11.49628101 9.99265563 9.99265563 +H 10.8395189 12.36883876 12.36883876 +H 10.42373034 11.81215489 11.81215489 +H 14.44636533 12.29458026 12.29458026 +H 14.92956242 10.93728178 10.93728178 +""", +) + + +entry( + index = 263, + label = "NC=CN", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04191,0.0627215,-8.0356e-05,5.75704e-08,-1.6706e-11,7858.5,36.8745], Tmin=(298.15,'K'), Tmax=(825.734,'K')), NASAPolynomial(coeffs=[4.43949,0.0264811,-1.45246e-05,4.42194e-09,-6.1515e-13,6622.94,2.21338], Tmin=(825.734,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(64.3395,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.15071694481413 [kcal/mol] +Sf298: 69.83506690016374 [cal/(mol-K)] +N 14.35186909 10.70948804 10.70948804 +N 10.6041846 10.74708345 10.74708345 +C 12.95663766 10.84282878 10.84282878 +C 11.99865193 10.60729849 10.60729849 +H 12.70107822 11.09434025 11.09434025 +H 12.25806918 10.35736887 10.35736887 +H 14.88490882 11.49061232 11.49061232 +H 14.57681135 10.59776777 10.59776777 +H 10.36227052 10.84413265 10.84413265 +H 10.06953175 9.98210467 9.98210467 +""", +) + + +entry( + index = 264, + label = "CC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.30351,0.0603152,-8.23717e-05,6.30197e-08,-1.95707e-11,-2686.84,35.7017], Tmin=(298.15,'K'), Tmax=(775.117,'K')), NASAPolynomial(coeffs=[4.57847,0.0248027,-1.36521e-05,3.91841e-09,-5.0975e-13,-3753.77,4.2529], Tmin=(775.117,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.767,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00215455,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.596765437947014 [kcal/mol] +Sf298: 74.34579125631595 [cal/(mol-K)] +O 11.56709662 12.8343412 12.8343412 +N 12.99772822 11.91520906 11.91520906 +N 13.79855701 11.06560297 11.06560297 +C 10.68066487 11.03312804 11.03312804 +C 11.72052677 11.98406193 11.98406193 +H 9.71301437 11.2671751 11.2671751 +H 10.97439973 10.01147757 10.01147757 +H 10.62666756 11.09086365 11.09086365 +H 14.66601965 11.15356451 11.15356451 +""", +) + + +entry( + index = 265, + label = "CCCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40052,0.0904542,-9.6875e-05,5.86156e-08,-1.48515e-11,-81777.4,50.2611], Tmin=(298.15,'K'), Tmax=(904.054,'K')), NASAPolynomial(coeffs=[3.64277,0.0504446,-3.04957e-05,9.66931e-09,-1.31713e-12,-83412.6,7.54405], Tmin=(904.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-682.338,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00370466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -159.2078267188189 [kcal/mol] +Sf298: 84.72556526260777 [cal/(mol-K)] +O 12.99099872 12.06672636 12.06672636 +O 14.98386841 12.94638683 12.94638683 +O 14.44037089 11.24825482 11.24825482 +C 11.13472396 11.7027679 11.7027679 +C 11.94220006 11.13880689 11.13880689 +C 10.44926101 13.03721146 13.03721146 +C 14.15137181 12.00270663 12.00270663 +H 10.38562676 10.94520987 10.94520987 +H 11.78826249 11.80045313 11.80045313 +H 11.3260431 11.0178691 11.0178691 +H 12.40673345 10.18825287 10.18825287 +H 11.18129332 13.81675353 13.81675353 +H 9.85182377 13.3678224 13.3678224 +H 9.78284466 12.95112557 12.95112557 +H 15.81241111 12.87066307 12.87066307 +""", +) + + +entry( + index = 266, + label = "CC=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.94431,0.0886818,-7.52868e-05,3.76327e-08,-8.28129e-12,-4982.57,53.4305], Tmin=(298.15,'K'), Tmax=(985.325,'K')), NASAPolynomial(coeffs=[0.700496,0.0616948,-3.41852e-05,9.8113e-09,-1.21922e-12,-6291.45,21.4743], Tmin=(985.325,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.4364,'kJ/mol'), Cp0=(0.000344717,'J/(mol*K)'), CpInf=(0.00448179,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.77666027502899 [kcal/mol] +Sf298: 85.38062835256798 [cal/(mol-K)] +C 14.94162063 12.59860704 12.59860704 +C 13.76312547 12.08253372 12.08253372 +C 15.64264245 13.81143601 13.81143601 +C 10.79699926 12.12705071 12.12705071 +C 13.02582526 10.9475519 10.9475519 +C 11.7589491 10.96631276 10.96631276 +H 15.66344818 11.78616156 11.78616156 +H 14.57026418 12.85790688 12.85790688 +H 14.15557394 11.74964946 11.74964946 +H 13.08285322 12.91385486 12.91385486 +H 14.95249909 14.65449712 14.65449712 +H 16.02957093 13.58148929 13.58148929 +H 16.4831646 14.1398978 14.1398978 +H 11.18187423 13.0221165 13.0221165 +H 10.59667813 12.40210792 12.40210792 +H 9.83978677 11.88111512 11.88111512 +H 13.60085814 10.0352931 10.0352931 +H 11.37148812 10.06392234 10.06392234 +""", +) + + +entry( + index = 267, + label = "C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45262,0.0556727,-5.73209e-05,3.37399e-08,-8.35709e-12,9243.29,39.0793], Tmin=(298.15,'K'), Tmax=(921.214,'K')), NASAPolynomial(coeffs=[1.99664,0.0320117,-1.87941e-05,5.85895e-09,-7.90764e-13,8239.3,13.2369], Tmin=(921.214,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(75.2507,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.355639166051272 [kcal/mol] +Sf298: 67.04010426850796 [cal/(mol-K)] +C 13.27768353 11.90132087 11.90132087 +C 12.08356897 11.08264227 11.08264227 +C 14.53022025 11.45044328 11.45044328 +C 10.83124334 11.5347159 11.5347159 +H 13.11956471 12.9514733 12.9514733 +H 12.23837932 10.03221103 10.03221103 +H 14.72898945 10.41110643 10.41110643 +H 15.38687159 12.10515927 12.10515927 +H 10.63370161 12.57449791 12.57449791 +H 9.97357993 10.88150312 10.88150312 +""", +) + + +entry( + index = 268, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5327,0.0699924,-8.82839e-05,6.04508e-08,-1.68352e-11,-71197.9,41.7308], Tmin=(298.15,'K'), Tmax=(847.159,'K')), NASAPolynomial(coeffs=[4.65212,0.0313416,-1.98395e-05,6.58214e-09,-9.36422e-13,-72584.5,3.60238], Tmin=(847.159,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.218,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.72755789762687 [kcal/mol] +Sf298: 77.58549839127895 [cal/(mol-K)] +O 13.95908068 10.72850625 10.72850625 +O 13.1158207 12.83875369 12.83875369 +O 9.7206847 10.79795818 10.79795818 +C 11.60853783 10.95972313 10.95972313 +C 12.94749343 11.63802454 11.63802454 +C 10.5479514 11.50374972 11.50374972 +H 11.27400647 11.2182732 11.2182732 +H 11.66915085 9.8766605 9.8766605 +H 10.5756759 12.59863752 12.59863752 +H 14.78402316 11.23290018 11.23290018 +""", +) + + +entry( + index = 269, + label = "NCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61411,0.0589145,-5.96184e-05,3.51693e-08,-8.79838e-12,5856.83,40.2215], Tmin=(298.15,'K'), Tmax=(912.116,'K')), NASAPolynomial(coeffs=[1.92941,0.0346039,-1.9639e-05,5.94822e-09,-7.89248e-13,4845.56,13.9871], Tmin=(912.116,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(47.0375,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267138,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.781362931835961 [kcal/mol] +Sf298: 69.22199525566143 [cal/(mol-K)] +N 14.33978969 10.84611069 10.84611069 +C 13.18558398 11.74373741 11.74373741 +C 11.99756434 11.47228742 11.47228742 +C 10.79321539 11.09313579 11.09313579 +H 12.88952179 11.6670042 11.6670042 +H 13.54464719 12.76655635 12.76655635 +H 12.17193219 11.57556241 11.57556241 +H 14.71483616 10.98058394 10.98058394 +H 14.03351987 9.87756854 9.87756854 +H 10.58297546 10.98491464 10.98491464 +H 9.977425 10.88931016 10.88931016 +""", +) + + +entry( + index = 270, + label = "OCCN=N", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57437,0.0648496,-7.19089e-05,4.58064e-08,-1.22396e-11,-1827.61,41.5966], Tmin=(298.15,'K'), Tmax=(866.162,'K')), NASAPolynomial(coeffs=[2.83222,0.0352611,-2.06639e-05,6.36095e-09,-8.53553e-13,-2937.34,11.6095], Tmin=(866.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.6392,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.118959607181309 [kcal/mol] +Sf298: 75.0076419265466 [cal/(mol-K)] +O 11.17438308 12.11745814 12.11745814 +N 13.74570746 11.71496853 11.71496853 +N 14.52195774 12.46074114 12.46074114 +C 12.97985369 10.69286049 10.69286049 +C 11.48590745 10.94925908 10.94925908 +H 13.21905295 9.72912365 9.72912365 +H 13.26645862 10.67695368 10.67695368 +H 11.24095103 11.09589677 11.09589677 +H 10.9364817 10.07599871 10.07599871 +H 10.30193755 12.438024 12.438024 +H 14.52796377 12.24659832 12.24659832 +""", +) + + +entry( + index = 271, + label = "N=CC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33984,0.0424746,-6.36981e-05,5.1639e-08,-1.66634e-11,20871.7,30.0019], Tmin=(298.15,'K'), Tmax=(755.363,'K')), NASAPolynomial(coeffs=[3.9963,0.0142193,-7.59261e-06,2.12511e-09,-2.77154e-13,20065.5,5.75481], Tmin=(755.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(173.482,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137891,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.50080529437011 [kcal/mol] +Sf298: 64.82362053268506 [cal/(mol-K)] +N 9.95981126 10.82589749 10.82589749 +N 13.43752239 11.04214793 11.04214793 +C 10.87791233 11.5145691 11.5145691 +C 12.29556649 11.25390644 11.25390644 +H 10.60052924 12.37628839 12.37628839 +H 10.35275112 10.04973302 10.04973302 +""", +) + + +entry( + index = 272, + label = "NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6823,0.0391093,-5.39738e-05,4.06051e-08,-1.22232e-11,22113.8,30.3617], Tmin=(298.15,'K'), Tmax=(802.927,'K')), NASAPolynomial(coeffs=[3.25582,0.0145102,-8.02144e-06,2.45337e-09,-3.44966e-13,21320.7,7.62166], Tmin=(802.927,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(183.434,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013788,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.60073539585486 [kcal/mol] +Sf298: 60.35056883497692 [cal/(mol-K)] +N 10.82657283 10.52320874 10.52320874 +N 12.04107806 9.97271481 9.97271481 +N 12.9958872 10.76254381 10.76254381 +H 10.08298384 10.0492837 10.0492837 +H 10.78273384 11.53796884 11.53796884 +H 13.84700248 10.21088972 10.21088972 +""", +) + + +entry( + index = 273, + label = "CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60573,0.0572001,-7.17459e-05,5.1053e-08,-1.49556e-11,-1477.85,36.2643], Tmin=(298.15,'K'), Tmax=(809.559,'K')), NASAPolynomial(coeffs=[3.55246,0.0267717,-1.53644e-05,4.62149e-09,-6.16599e-13,-2474.9,7.8558], Tmin=(809.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.0617,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215451,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5043914327820265 [kcal/mol] +Sf298: 70.94328569943104 [cal/(mol-K)] +O 15.38728718 10.34645596 10.34645596 +C 11.1042788 10.81503494 10.81503494 +C 12.08481075 11.94326982 11.94326982 +C 13.41723502 11.83508228 11.83508228 +C 14.37324317 10.95085871 10.95085871 +H 11.60216272 9.84795856 9.84795856 +H 10.43193512 10.83488125 10.83488125 +H 10.46667777 10.93931551 10.93931551 +H 11.64104446 12.93871031 12.93871031 +""", +) + + +entry( + index = 274, + label = "COCOCC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5907,0.0847538,-8.79891e-05,5.42476e-08,-1.44275e-11,-56714.3,48.3891], Tmin=(298.15,'K'), Tmax=(855.171,'K')), NASAPolynomial(coeffs=[2.52501,0.0514664,-2.95946e-05,8.71922e-09,-1.11609e-12,-57931.2,15.1741], Tmin=(855.171,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-473.379,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00370495,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.2865801079492 [kcal/mol] +Sf298: 87.50715888249653 [cal/(mol-K)] +O 13.20425891 11.00121777 11.00121777 +O 15.41684674 11.09092644 11.09092644 +O 10.62598986 10.84795373 10.84795373 +C 12.12784438 10.90865542 10.90865542 +C 14.44662302 11.08975173 11.08975173 +C 16.73995637 11.14803105 11.14803105 +C 10.79687819 10.83067565 10.83067565 +H 12.07601019 11.77774043 11.77774043 +H 12.20133216 10.01588615 10.01588615 +H 14.5844171 10.22268862 10.22268862 +H 14.49742491 12.02165992 12.02165992 +H 16.90044063 12.06720664 12.06720664 +H 16.95115608 10.28258054 10.28258054 +H 17.41462689 11.13679021 11.13679021 +H 9.94176954 10.75198687 10.75198687 +""", +) + + +entry( + index = 275, + label = "CN=NCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48052,0.0816716,-8.95857e-05,5.70609e-08,-1.53125e-11,-5738.36,46.2787], Tmin=(298.15,'K'), Tmax=(862.142,'K')), NASAPolynomial(coeffs=[3.39808,0.0451115,-2.59653e-05,7.85657e-09,-1.04194e-12,-7096.61,9.43909], Tmin=(862.142,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.5119,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.211386666273238 [kcal/mol] +Sf298: 82.64052129458909 [cal/(mol-K)] +O 16.42117972 11.25031913 11.25031913 +N 12.76151176 11.25668937 11.25668937 +N 11.89302963 11.71172667 11.71172667 +C 14.09222226 11.85237036 11.85237036 +C 15.08317788 10.74864803 10.74864803 +C 10.56737688 11.10669285 11.10669285 +H 14.06681472 12.64558184 12.64558184 +H 14.40072465 12.27044432 12.27044432 +H 15.02866049 9.91683255 9.91683255 +H 14.82803001 10.3676316 10.3676316 +H 9.87758438 11.91109829 11.91109829 +H 10.24128098 10.70394018 10.70394018 +H 10.57321739 10.3303157 10.3303157 +H 16.75215951 11.44843478 11.44843478 +""", +) + + +entry( + index = 276, + label = "N=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.1775,0.0424031,-6.40293e-05,5.28526e-08,-1.74506e-11,4006.48,29.777], Tmin=(298.15,'K'), Tmax=(737.831,'K')), NASAPolynomial(coeffs=[3.91783,0.0147811,-7.87674e-06,2.11828e-09,-2.61034e-13,3254.54,6.74388], Tmin=(737.831,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(33.381,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.074239515831213 [kcal/mol] +Sf298: 66.16117022458191 [cal/(mol-K)] +O 10.50040731 11.68323771 11.68323771 +N 12.10286524 10.07692849 10.07692849 +N 13.09674226 10.58182342 10.58182342 +C 10.83588629 10.73341211 10.73341211 +H 10.17149514 10.17652619 10.17652619 +H 13.91295686 10.00109807 10.00109807 +""", +) + + +entry( + index = 277, + label = "NNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64686,0.064033,-8.90971e-05,6.71005e-08,-2.0257e-11,-22687.5,37.1858], Tmin=(298.15,'K'), Tmax=(798.395,'K')), NASAPolynomial(coeffs=[5.33309,0.0240511,-1.39767e-05,4.37135e-09,-6.13746e-13,-23961.7,0.484181], Tmin=(798.395,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.247,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.320016730282056 [kcal/mol] +Sf298: 75.08472176851079 [cal/(mol-K)] +O 11.65568836 11.91121393 11.91121393 +O 11.33487898 10.35887362 10.35887362 +N 13.18358104 11.04525354 11.04525354 +N 14.03433573 11.27430425 11.27430425 +C 11.0000809 11.35127005 11.35127005 +H 12.74428039 10.14352821 10.14352821 +H 14.53027114 12.15084661 12.15084661 +H 13.80041411 10.96523262 10.96523262 +H 10.06840759 11.90766977 11.90766977 +""", +) + + +entry( + index = 278, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.983168,0.0284115,-1.90465e-05,6.55139e-09,-8.04502e-13,-10640.7,12.2026], Tmin=(298.15,'K'), Tmax=(891.209,'K')), NASAPolynomial(coeffs=[0.117616,0.0245123,-1.42364e-05,4.26427e-09,-5.30717e-13,-10878.3,6.78672], Tmin=(891.209,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.5198,'kJ/mol'), Cp0=(8.31981,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.529536368165033 [kcal/mol] +Sf298: 28.374389742558662 [cal/(mol-K)] +43 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00080757 1.63430328 12.59056767 +Pt 2.8334246 1.63692968 12.58940164 +Pt 5.66321465 1.6373712 12.5954576 +Pt 1.41731024 4.08717396 12.58736182 +Pt 4.26721986 4.09763053 12.63603574 +Pt 7.06352262 4.09556131 12.63031463 +Pt 2.83402451 6.5394156 12.59496353 +Pt 5.66277006 6.52065762 12.63173716 +Pt 8.49350031 6.538606 12.59472708 +Pt 0.00140362 0.00413963 14.92169512 +Pt 2.83349871 0.00683436 14.91359506 +Pt 5.66384109 0.00119412 14.91754106 +Pt 1.41668239 2.4521473 14.91889328 +Pt 4.2460188 2.4492912 14.92169765 +Pt 7.08182779 2.44821504 14.91810747 +Pt 2.82711957 4.90323921 14.91210067 +Pt 5.6618646 4.90579178 15.16820508 +Pt 8.49952636 4.90202928 14.91328182 +C 4.54083668 4.73499228 18.03529628 +C 5.82849847 4.95372704 17.26696287 +H 4.09665204 3.75764993 17.83915982 +H 3.79525121 5.50589404 17.83139401 +H 4.77433393 4.78026448 19.10913213 +H 6.56773333 4.18045866 17.48455938 +H 6.2620441 5.93459675 17.47143499 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 279, + label = "CC(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57247,0.0751775,-9.86407e-05,7.0731e-08,-2.04605e-11,-47149.3,40.2746], Tmin=(298.15,'K'), Tmax=(826.714,'K')), NASAPolynomial(coeffs=[5.59755,0.0308061,-1.81277e-05,5.8008e-09,-8.24194e-13,-48665.4,-2.21989], Tmin=(826.714,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-393.152,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.64874222575969 [kcal/mol] +Sf298: 76.56405433829619 [cal/(mol-K)] +O 12.8669217 10.4649132 10.4649132 +O 12.35957018 12.45282787 12.45282787 +O 14.23765299 10.383606 10.383606 +C 12.03565614 11.07728602 11.07728602 +C 10.60920112 10.84728077 10.84728077 +H 12.23666508 10.61886521 10.61886521 +H 10.38878719 9.78175486 9.78175486 +H 10.46176752 11.28580725 11.28580725 +H 9.92090412 11.31971396 11.31971396 +H 12.04961709 12.93726467 12.93726467 +H 14.52524628 11.30994979 11.30994979 +""", +) + + +entry( + index = 280, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50685,0.0481366,-5.0214e-05,2.77677e-08,-6.25518e-12,-4014.35,13.2118], Tmin=(298.15,'K'), Tmax=(1016.13,'K')), NASAPolynomial(coeffs=[2.3664,0.0250157,-1.6082e-05,5.37354e-09,-7.45321e-13,-5207.91,-15.217], Tmin=(1016.13,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.2718,'kJ/mol'), Cp0=(1.0797e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.583953290267772 [kcal/mol] +Sf298: 11.089976879108788 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01227996 1.64830648 12.63389667 +Pt 2.86294827 1.63995297 12.60909164 +Pt 5.68410987 1.65242053 12.65848249 +Pt 1.42325555 4.08390365 12.58924795 +Pt 4.26250544 4.08406893 12.62291589 +Pt 7.07910777 4.07038549 12.65520771 +Pt 2.84196859 6.54217567 12.58993486 +Pt 5.67835998 6.52170526 12.60839178 +Pt 8.50764793 6.5374763 12.58772848 +Pt 0.03672465 -0.01440709 14.90802991 +Pt 2.85957147 0.00028558 14.92497014 +Pt 5.68051377 -0.02054535 14.91586483 +Pt 1.46353173 2.44667129 14.9074457 +Pt 4.218185 2.43275989 15.05532049 +Pt 7.19856925 2.40225765 15.22591952 +Pt 2.81824109 4.92453611 14.91420961 +Pt 5.67640369 4.97033613 15.04553991 +Pt 8.53294904 4.92039921 14.91233147 +C 5.95927067 3.14062572 17.60053822 +C 7.28030742 2.39804813 17.35363987 +C 5.59113649 3.33982723 16.15659723 +H 5.21651285 2.53857045 18.13121202 +H 6.08664728 4.09309349 18.12366885 +H 8.17372784 2.94272897 17.64791136 +H 7.29513505 1.36185807 17.68034356 +""", +) + + +entry( + index = 281, + label = "C=C(C)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.7298,0.0959371,-9.78611e-05,5.80208e-08,-1.46434e-11,-23371.8,50.9134], Tmin=(298.15,'K'), Tmax=(900.689,'K')), NASAPolynomial(coeffs=[3.03647,0.057007,-3.30294e-05,1.00356e-08,-1.32478e-12,-24951,9.5379], Tmin=(900.689,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.881,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422282,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.87440519824532 [kcal/mol] +Sf298: 85.44429941561813 [cal/(mol-K)] +O 13.37823019 10.02301884 10.02301884 +C 14.39644619 11.84274737 11.84274737 +C 15.23635364 12.63645858 12.63645858 +C 11.70346584 13.22192367 13.22192367 +C 11.91317039 11.88888951 11.88888951 +C 13.22760124 11.1529 11.1529 +C 10.94863169 11.3098607 11.3098607 +H 15.01154544 11.05641037 11.05641037 +H 14.05743181 12.50317527 12.50317527 +H 16.08853774 13.10683583 13.10683583 +H 14.65187581 13.42310056 13.42310056 +H 15.61430617 11.96992878 11.96992878 +H 11.78837756 13.13576114 13.13576114 +H 10.71195266 13.61381133 13.61381133 +H 12.44069762 13.96317582 13.96317582 +H 11.11317978 10.34757002 10.34757002 +H 9.98539043 11.78527733 11.78527733 +""", +) + + +entry( + index = 282, + label = "CNCO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36402,0.0580908,-5.94673e-05,3.6222e-08,-9.43191e-12,-22660.7,39.422], Tmin=(298.15,'K'), Tmax=(879.864,'K')), NASAPolynomial(coeffs=[1.85404,0.0343659,-1.9016e-05,5.56876e-09,-7.21229e-13,-23578.8,14.9163], Tmin=(879.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.86,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267169,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.80722323034122 [kcal/mol] +Sf298: 70.0061585877054 [cal/(mol-K)] +O 10.22216476 10.1567912 10.1567912 +N 11.94724885 11.7909928 11.7909928 +C 10.76211406 11.32698127 11.32698127 +C 13.16942989 11.04080636 11.04080636 +H 10.03303985 12.14715961 12.14715961 +H 10.95239744 11.01496513 11.01496513 +H 13.05298653 10.01045594 10.01045594 +H 13.40957578 11.02368795 11.02368795 +H 14.00886039 11.48250733 11.48250733 +H 12.07902128 12.78416093 12.78416093 +H 10.1532346 10.3539331 10.3539331 +""", +) + + +entry( + index = 283, + label = "ON=C=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.51922,0.0505527,-8.25826e-05,6.80849e-08,-2.18028e-11,9682.49,30.1403], Tmin=(298.15,'K'), Tmax=(767.444,'K')), NASAPolynomial(coeffs=[5.92931,0.0117291,-6.69844e-06,2.16383e-09,-3.28024e-13,8539.26,-3.82287], Tmin=(767.444,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(80.5286,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137881,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.600757039178276 [kcal/mol] +Sf298: 66.4533409249054 [cal/(mol-K)] +O 13.35849531 10.75813617 10.75813617 +N 12.65754681 10.80848935 10.80848935 +N 10.23554168 10.39976748 10.39976748 +C 11.42810491 10.67653008 10.67653008 +H 9.5750657 11.17329102 11.17329102 +H 14.26653191 10.92303503 10.92303503 +""", +) + + +entry( + index = 284, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0939592,0.0223594,-4.07461e-05,4.26989e-08,-1.72905e-11,-16827.8,21.2801], Tmin=(298.15,'K'), Tmax=(690.085,'K')), NASAPolynomial(coeffs=[2.52252,0.00603684,-3.85538e-07,-1.00752e-09,2.51484e-13,-17109.5,10.852], Tmin=(690.085,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.34,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.97486460978317 [kcal/mol] +Sf298: 53.67811551374341 [cal/(mol-K)] +O 11.92435835 10.66254793 10.66254793 +C 10.72677221 10.83431092 10.83431092 +H 10.27767169 11.84734455 11.84734455 +H 10.01068804 9.98790724 9.98790724 +""", +) + + +entry( + index = 285, + label = "C=CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.31495,0.0640538,-7.69589e-05,5.17069e-08,-1.43059e-11,11406,40.0491], Tmin=(298.15,'K'), Tmax=(848.386,'K')), NASAPolynomial(coeffs=[3.67365,0.0311064,-1.87106e-05,5.93886e-09,-8.20262e-13,10220.1,7.48159], Tmin=(848.386,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(93.6144,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241324,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.19495959596991 [kcal/mol] +Sf298: 74.04790462875592 [cal/(mol-K)] +O 14.44377741 11.94150744 11.94150744 +N 14.26153583 11.11473951 11.11473951 +C 12.82796971 11.04694576 11.04694576 +C 11.81663081 11.93345268 11.93345268 +C 10.72456415 11.4982461 11.4982461 +H 12.98233817 11.26617973 11.26617973 +H 12.57764006 9.98260279 9.98260279 +H 12.01706797 12.9996993 12.9996993 +H 10.49365926 10.44083288 10.44083288 +H 10.02354889 12.18569635 12.18569635 +""", +) + + +entry( + index = 286, + label = "O=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.433131,0.0386494,-8.23096e-05,8.41469e-08,-3.2601e-11,-9082,18.042], Tmin=(298.15,'K'), Tmax=(648.088,'K')), NASAPolynomial(coeffs=[6.21425,0.00296701,2.8034e-07,-8.13715e-10,1.73786e-13,-9831.31,-7.3409], Tmin=(648.088,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.289,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.524676081428641 [kcal/mol] +Sf298: 57.729219760111754 [cal/(mol-K)] +O 13.66605666 10.2526959 10.2526959 +O 10.02707018 10.0014759 10.0014759 +C 12.48309582 10.18033924 10.18033924 +C 11.2120453 10.07028025 10.07028025 +""", +) + + +entry( + index = 287, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25683,0.0809048,-8.98858e-05,5.87085e-08,-1.61845e-11,-19741.2,43.787], Tmin=(298.15,'K'), Tmax=(843.453,'K')), NASAPolynomial(coeffs=[3.44927,0.0443577,-2.48872e-05,7.33114e-09,-9.5554e-13,-21041.1,7.92182], Tmin=(843.453,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-165.756,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.97272504070609 [kcal/mol] +Sf298: 79.76625131709511 [cal/(mol-K)] +O 14.56565021 13.44855942 13.44855942 +C 11.5960688 11.78754015 11.78754015 +C 11.0493846 13.12804334 13.12804334 +C 10.96764165 10.60321156 10.60321156 +C 13.11644085 11.71537116 11.71537116 +C 13.88352161 12.62582312 12.62582312 +H 11.32243263 11.68881839 11.68881839 +H 11.45802693 13.96679842 13.96679842 +H 9.96212101 13.15356892 13.15356892 +H 11.29605663 13.27876831 13.27876831 +H 9.88277785 10.59251593 10.59251593 +H 11.36466447 9.65187762 9.65187762 +H 11.18197978 10.67171308 10.67171308 +H 13.62699016 10.84583984 10.84583984 +""", +) + + +entry( + index = 288, + label = "CCOCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3544,0.077413,-7.92919e-05,4.81627e-08,-1.25897e-11,-42256.9,45.9311], Tmin=(298.15,'K'), Tmax=(869.968,'K')), NASAPolynomial(coeffs=[2.27392,0.0469348,-2.67379e-05,7.88732e-09,-1.01509e-12,-43410.1,14.877], Tmin=(869.968,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-353.161,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00344767,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.93423363744793 [kcal/mol] +Sf298: 81.61861807223086 [cal/(mol-K)] +O 13.08665432 11.69613986 11.69613986 +O 16.27174901 11.18518062 11.18518062 +C 11.70775016 11.29456072 11.29456072 +C 13.91068029 11.08376363 11.08376363 +C 10.93413612 11.8653383 11.8653383 +C 15.34844523 11.50115069 11.50115069 +H 11.64631664 10.19656985 10.19656985 +H 11.28992383 11.66489096 11.66489096 +H 11.27797346 11.45832518 11.45832518 +H 9.87483894 11.6154472 11.6154472 +H 11.02913071 12.95254471 12.95254471 +H 13.85511265 9.98340252 9.98340252 +H 13.6464739 11.37550892 11.37550892 +H 15.49428974 12.11517009 12.11517009 +""", +) + + +entry( + index = 289, + label = "CC=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.6447,0.0946269,-9.50815e-05,5.58697e-08,-1.40549e-11,-25052.1,51.7519], Tmin=(298.15,'K'), Tmax=(899.956,'K')), NASAPolynomial(coeffs=[2.71906,0.0574519,-3.31188e-05,9.96803e-09,-1.30351e-12,-26557.4,12.2835], Tmin=(899.956,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-210.814,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00422314,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.23781368789858 [kcal/mol] +Sf298: 87.50801998630429 [cal/(mol-K)] +O 12.97224541 10.10584508 10.10584508 +C 11.43816534 10.82761275 10.82761275 +C 10.79272986 12.20328808 12.20328808 +C 16.33381052 12.17867191 12.17867191 +C 12.81219906 10.72738311 10.72738311 +C 15.17028433 11.48871461 11.48871461 +C 13.92359305 11.44517441 11.44517441 +H 10.81545289 10.03188048 10.03188048 +H 11.53265354 10.67378673 10.67378673 +H 11.4094609 13.01696724 13.01696724 +H 10.6558866 12.36433716 12.36433716 +H 9.81492395 12.26251128 12.26251128 +H 17.13128817 11.45902261 11.45902261 +H 16.76761595 12.90875868 12.90875868 +H 16.06219663 12.68965201 12.68965201 +H 15.35092672 10.97835142 10.97835142 +H 13.69190989 11.945277 11.945277 +""", +) + + +entry( + index = 290, + label = "[O-]N=[NH+]C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17894,0.0631282,-8.13858e-05,5.65162e-08,-1.58457e-11,9016.37,38.7269], Tmin=(298.15,'K'), Tmax=(846.365,'K')), NASAPolynomial(coeffs=[4.53513,0.0266704,-1.67716e-05,5.62029e-09,-8.11917e-13,7710.6,2.79776], Tmin=(846.365,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.8546,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215386,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.3849984069791 [kcal/mol] +Sf298: 72.0997134787039 [cal/(mol-K)] +O 14.63759689 10.65298178 10.65298178 +N 12.84700202 11.89807723 11.89807723 +N 14.21918943 11.78676137 11.78676137 +C 11.92291642 10.87458868 10.87458868 +C 10.59805616 11.05872655 11.05872655 +H 12.38307173 9.91590002 9.91590002 +H 12.54693755 12.84668286 12.84668286 +H 9.93048646 10.22649592 10.22649592 +H 10.14844156 12.02673427 12.02673427 +""", +) + + +entry( + index = 291, + label = "CN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2925,0.0437448,-6.3334e-05,5.29908e-08,-1.79463e-11,-21041.3,30.6755], Tmin=(298.15,'K'), Tmax=(721.253,'K')), NASAPolynomial(coeffs=[3.5202,0.0170539,-7.82422e-06,1.68191e-09,-1.61592e-13,-21735.6,9.02966], Tmin=(721.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.955,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00163703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.63838082318863 [kcal/mol] +Sf298: 67.50119074927555 [cal/(mol-K)] +O 14.20951331 10.86925655 10.86925655 +N 11.91992729 10.19876913 10.19876913 +C 10.58884538 10.76367115 10.76367115 +C 13.05456792 10.61028149 10.61028149 +H 9.99160203 10.34157356 10.34157356 +H 10.60661972 11.85024251 11.85024251 +H 10.11594984 10.49827888 10.49827888 +""", +) + + +entry( + index = 292, + label = "OOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24277,0.0529161,-7.61268e-05,5.73226e-08,-1.70945e-11,-12766.2,34.137], Tmin=(298.15,'K'), Tmax=(810.392,'K')), NASAPolynomial(coeffs=[4.89367,0.0176909,-1.09254e-05,3.68399e-09,-5.47141e-13,-13922.9,1.20825], Tmin=(810.392,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.69,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.15404623481547 [kcal/mol] +Sf298: 68.00316294186865 [cal/(mol-K)] +O 12.09604414 10.13188078 10.13188078 +O 13.1479565 11.16979083 11.16979083 +N 10.50071491 11.91222715 11.91222715 +C 10.84653808 10.71384951 10.71384951 +H 10.13863502 9.88806207 9.88806207 +H 11.30520558 12.53861165 12.53861165 +H 13.72105726 10.77341931 10.77341931 +""", +) + + +entry( + index = 293, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.503351,0.0291742,-4.66645e-05,3.98668e-08,-1.35448e-11,-10250,-3.97192], Tmin=(298.15,'K'), Tmax=(710.153,'K')), NASAPolynomial(coeffs=[3.85918,0.010272,-6.73849e-06,2.38537e-09,-3.49795e-13,-10726.6,-19.0132], Tmin=(710.153,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.203,'kJ/mol'), Cp0=(3.62781e-06,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.171040103681825 [kcal/mol] +Sf298: 11.610482987450052 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0157691 1.6450865 12.6246258 +Pt 2.83834106 1.64357015 12.60956155 +Pt 5.65835344 1.64420373 12.62351478 +Pt 1.41246987 4.08827313 12.59617123 +Pt 4.24934822 4.08595866 12.62518347 +Pt 7.06887413 4.0862794 12.62479534 +Pt 2.83201443 6.54350152 12.5965046 +Pt 5.65945335 6.52548036 12.62648471 +Pt 8.48938697 6.54165525 12.59614148 +Pt 0.00260863 0.0105112 14.93793236 +Pt 2.8377224 0.01711076 14.93086035 +Pt 5.66172657 -0.02381305 14.92539578 +Pt 1.42572337 2.46351039 14.93055142 +Pt 4.22610974 2.44978548 15.0460671 +Pt 7.1164284 2.42081603 15.05234984 +Pt 2.80215836 4.92945499 14.92641849 +Pt 5.64732787 4.96641781 15.06130959 +Pt 8.51215948 4.92395155 14.92164918 +N 5.72582145 3.29688428 17.55240099 +C 5.73938869 3.32012614 16.20105456 +H 6.01624818 2.4622364 18.04317999 +H 5.16688045 3.96635719 18.06326689 +""", +) + + +entry( + index = 294, + label = "ONC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.458,0.077307,-8.13055e-05,5.02356e-08,-1.31494e-11,-13217.8,44.4379], Tmin=(298.15,'K'), Tmax=(879.868,'K')), NASAPolynomial(coeffs=[2.83451,0.0441486,-2.47672e-05,7.38968e-09,-9.73299e-13,-14500.9,10.1903], Tmin=(879.868,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.806,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.32592999000066 [kcal/mol] +Sf298: 77.2721694173361 [cal/(mol-K)] +O 14.20316328 10.5555859 10.5555859 +N 12.78836284 10.34205404 10.34205404 +C 11.96021522 11.28271969 11.28271969 +C 10.50501178 11.03740909 11.03740909 +C 12.3536399 12.75617126 12.75617126 +H 12.09298101 10.98639892 10.98639892 +H 9.83650464 11.67263548 11.67263548 +H 10.22310637 9.99497263 9.99497263 +H 10.35557983 11.28067495 11.28067495 +H 12.1922406 13.08162318 13.08162318 +H 11.74267646 13.39034906 13.39034906 +H 13.40220188 12.915314 12.915314 +H 12.76164628 10.65894891 10.65894891 +H 14.47349396 9.66626908 9.66626908 +""", +) + + +entry( + index = 295, + label = "CC(C)=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77739,0.0741129,-8.42433e-05,5.66223e-08,-1.59927e-11,-23817.3,41.8083], Tmin=(298.15,'K'), Tmax=(830.147,'K')), NASAPolynomial(coeffs=[3.44146,0.0393299,-2.13947e-05,6.15121e-09,-7.93485e-13,-25015.9,8.3252], Tmin=(830.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.398,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318916,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.297318027934196 [kcal/mol] +Sf298: 77.70202285667216 [cal/(mol-K)] +O 13.86742308 10.66957765 10.66957765 +C 10.98075216 10.93566386 10.93566386 +C 11.31225718 13.21401548 13.21401548 +C 11.91965801 11.96194516 11.96194516 +C 13.24746749 11.79997612 11.79997612 +H 10.43154048 11.34906079 11.34906079 +H 10.23122532 10.64000117 10.64000117 +H 11.50587959 10.04239558 10.04239558 +H 10.73969402 13.75814212 13.75814212 +H 12.07043123 13.89060875 13.89060875 +H 10.61176105 12.97711139 12.97711139 +H 13.91728077 12.547745 12.547745 +H 14.81827368 10.75021495 10.75021495 +""", +) + + +entry( + index = 296, + label = "CCCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72725,0.0662959,-6.90229e-05,4.24459e-08,-1.11629e-11,-885.158,42.3622], Tmin=(298.15,'K'), Tmax=(869.342,'K')), NASAPolynomial(coeffs=[2.16424,0.0391932,-2.22677e-05,6.59784e-09,-8.55869e-13,-1909.7,14.763], Tmin=(869.342,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.91071,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.8293862504384212 [kcal/mol] +Sf298: 75.85474865837311 [cal/(mol-K)] +O 15.00902484 12.06285917 12.06285917 +N 13.82168064 11.78836584 11.78836584 +C 12.01606681 11.92643733 11.92643733 +C 13.28372197 11.17995824 11.17995824 +C 10.81596701 11.74603283 11.74603283 +H 12.25574719 12.98968538 12.98968538 +H 11.7677244 11.56372161 11.56372161 +H 14.06634604 11.17607295 11.17607295 +H 13.02881449 10.14936709 10.14936709 +H 9.9406314 12.26253715 12.26253715 +H 10.5603509 10.68803822 10.68803822 +H 11.0203432 12.14193389 12.14193389 +""", +) + + +entry( + index = 297, + label = "NONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52367,0.059246,-8.53009e-05,6.46437e-08,-1.9372e-11,2428.05,34.9071], Tmin=(298.15,'K'), Tmax=(808.849,'K')), NASAPolynomial(coeffs=[5.52905,0.0194247,-1.14564e-05,3.78269e-09,-5.61896e-13,1125.3,-2.23471], Tmin=(808.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.568,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.298053760141785 [kcal/mol] +Sf298: 69.41170995994189 [cal/(mol-K)] +O 12.58072979 10.91888511 10.91888511 +O 10.43610072 11.78693943 11.78693943 +N 11.20204204 10.60317167 10.60317167 +N 13.04658014 11.41504073 11.41504073 +H 11.11231096 10.04484702 10.04484702 +H 13.81966981 10.78428037 10.78428037 +H 13.47002646 12.31435029 12.31435029 +H 10.71795271 12.09843242 12.09843242 +""", +) + + +entry( + index = 298, + label = "CNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00106,0.0553463,-6.05959e-05,3.90851e-08,-1.06412e-11,16321.4,37.4213], Tmin=(298.15,'K'), Tmax=(853.435,'K')), NASAPolynomial(coeffs=[2.29608,0.0305165,-1.69509e-05,4.98824e-09,-6.52137e-13,15417.3,12.7058], Tmin=(853.435,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.516,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.621311835356714 [kcal/mol] +Sf298: 68.46013242202208 [cal/(mol-K)] +N 11.74400229 12.1427493 12.1427493 +N 13.04748604 12.02705728 12.02705728 +C 10.95802686 11.02263874 11.02263874 +C 13.74578064 11.01581761 11.01581761 +H 11.03371947 10.1353983 10.1353983 +H 9.91710436 11.34120213 11.34120213 +H 11.27617766 10.74249922 10.74249922 +H 11.26102861 12.77913305 12.77913305 +H 14.78835152 11.00863571 11.00863571 +H 13.36783096 10.18491514 10.18491514 +""", +) + + +entry( + index = 299, + label = "N=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60576,0.0589513,-8.08372e-05,5.91055e-08,-1.73281e-11,11799,36.8796], Tmin=(298.15,'K'), Tmax=(816.838,'K')), NASAPolynomial(coeffs=[4.80389,0.0226646,-1.41981e-05,4.71437e-09,-6.80264e-13,10588.6,2.6319], Tmin=(816.838,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(97.3913,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189554,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.903887015367655 [kcal/mol] +Sf298: 72.53255151586401 [cal/(mol-K)] +O 14.70384653 11.61089009 11.61089009 +N 12.65359019 10.93478273 10.93478273 +N 13.61182518 11.74624108 11.74624108 +N 10.88196304 11.58463558 11.58463558 +C 11.32128484 10.89163941 10.89163941 +H 12.96115007 10.34689345 10.34689345 +H 10.74448365 10.19636828 10.19636828 +H 9.88837954 11.40774453 11.40774453 +""", +) + + +entry( + index = 300, + label = "CCON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90436,0.0683843,-7.29166e-05,4.51244e-08,-1.18033e-11,-4502.53,42.6709], Tmin=(298.15,'K'), Tmax=(878.708,'K')), NASAPolynomial(coeffs=[2.59277,0.0388089,-2.24305e-05,6.82161e-09,-9.05935e-13,-5644.36,12.166], Tmin=(878.708,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.0867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.338039574828444 [kcal/mol] +Sf298: 75.40080175982165 [cal/(mol-K)] +O 13.08140866 10.64942135 10.64942135 +N 13.84667124 11.19023647 11.19023647 +C 11.69868962 10.54063 10.54063 +C 11.00310528 11.891353 11.891353 +C 15.05169568 11.40274842 11.40274842 +H 11.6627923 10.03382251 10.03382251 +H 11.25619447 9.89036091 9.89036091 +H 9.94435811 11.7582626 11.7582626 +H 11.44660614 12.53102156 12.53102156 +H 11.07900536 12.39283075 12.39283075 +H 15.72050714 11.79917421 11.79917421 +H 15.41322814 11.19328002 11.19328002 +""", +) + + +entry( + index = 301, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.410046,0.0214956,-5.33721e-05,5.68473e-08,-2.21444e-11,279.9,9.52732], Tmin=(298.15,'K'), Tmax=(654.499,'K')), NASAPolynomial(coeffs=[4.52537,-0.00365705,4.2772e-06,-1.87752e-09,2.88245e-13,-258.759,-8.58204], Tmin=(654.499,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.16918,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387771,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.962173525691582 [kcal/mol] +Sf298: 32.504822231733336 [cal/(mol-K)] +H 10.71744145 10.00000002 10.00000002 +H 9.980559 9.99999998 9.99999998 +""", +) + + +entry( + index = 302, + label = "C=C(O)C(C)C", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.45613,0.0907649,-9.44631e-05,5.67746e-08,-1.43977e-11,-26763.8,48.9037], Tmin=(298.15,'K'), Tmax=(903.03,'K')), NASAPolynomial(coeffs=[3.29577,0.0519983,-3.00692e-05,9.23562e-09,-1.23679e-12,-28344.5,7.57343], Tmin=(903.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-224.974,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396416,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.854494764569914 [kcal/mol] +Sf298: 81.76481269632256 [cal/(mol-K)] +O 13.0258624 10.62322097 10.62322097 +C 11.87960828 12.00063777 12.00063777 +C 10.97425031 10.86412041 10.86412041 +C 11.16819023 12.84892031 12.84892031 +C 13.1962083 11.45899557 11.45899557 +C 14.393627 11.74320863 11.74320863 +H 12.11898194 12.65362061 12.65362061 +H 10.72222619 10.1762586 10.1762586 +H 10.0447627 11.2723291 11.2723291 +H 11.47055736 10.29659494 10.29659494 +H 10.24821809 13.27527726 13.27527726 +H 11.80478603 13.66974371 13.66974371 +H 10.90714119 12.24064627 12.24064627 +H 15.31286652 11.33159082 11.33159082 +H 14.47338206 12.40805217 12.40805217 +H 13.89170431 10.30000839 10.30000839 +""", +) + + +entry( + index = 303, + label = "C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46561,0.0547666,-7.41446e-05,5.44973e-08,-1.60771e-11,-2279,34.5811], Tmin=(298.15,'K'), Tmax=(814.77,'K')), NASAPolynomial(coeffs=[4.37481,0.0211856,-1.23237e-05,3.91542e-09,-5.57304e-13,-3393.71,2.98105], Tmin=(814.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-19.6484,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189591,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.257794712554375 [kcal/mol] +Sf298: 67.58805993866308 [cal/(mol-K)] +O 10.15899342 11.9284558 11.9284558 +C 11.21970033 11.0705894 11.0705894 +C 13.71244592 11.45897068 11.45897068 +C 12.46770256 11.26793766 11.26793766 +H 10.88961702 10.187775 10.187775 +H 14.09804985 11.11594899 11.11594899 +H 14.4216051 11.96879424 11.96879424 +H 10.49653881 12.70419752 12.70419752 +""", +) + + +entry( + index = 304, + label = "NC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79035,0.0598962,-7.99691e-05,5.83649e-08,-1.71055e-11,-14411.7,35.7819], Tmin=(298.15,'K'), Tmax=(820.487,'K')), NASAPolynomial(coeffs=[4.69267,0.023416,-1.32776e-05,4.17717e-09,-5.94942e-13,-15639.6,1.16109], Tmin=(820.487,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-120.673,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021543,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.19548700763995 [kcal/mol] +Sf298: 68.88533822057651 [cal/(mol-K)] +O 13.23995409 12.47831824 12.47831824 +N 10.61709313 9.99064112 9.99064112 +C 11.8632617 10.65474597 10.65474597 +C 12.03129146 11.86627927 11.86627927 +H 12.72113915 10.05382104 10.05382104 +H 11.20336909 12.49986969 12.49986969 +H 9.82993832 10.58575012 10.58575012 +H 10.47525874 9.60896872 9.60896872 +H 13.96349619 11.88589068 11.88589068 +""", +) + + +entry( + index = 305, + label = "[O-]N=[NH+]C=C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52088,0.074739,-0.000100662,7.20756e-08,-2.06942e-11,23043.3,40.2991], Tmin=(298.15,'K'), Tmax=(831.559,'K')), NASAPolynomial(coeffs=[5.93414,0.0292573,-1.86184e-05,6.30001e-09,-9.19061e-13,21470.9,-3.5718], Tmin=(831.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(190.5,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241313,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.79997418427306 [kcal/mol] +Sf298: 76.78151602091738 [cal/(mol-K)] +O 9.42694947 10.76199932 10.76199932 +N 11.15962377 11.70821106 11.70821106 +N 9.80475352 11.61088168 11.61088168 +C 12.10662058 10.93464753 10.93464753 +C 14.67821891 11.25612317 11.25612317 +C 13.39916826 11.08933481 11.08933481 +H 11.44815161 12.41275531 12.41275531 +H 11.66317211 10.21517989 10.21517989 +H 15.26058212 11.95292787 11.95292787 +H 15.21677627 10.6974239 10.6974239 +""", +) + + +entry( + index = 306, + label = "C=C(C)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49036,0.0633455,-6.89505e-05,4.36029e-08,-1.16431e-11,-18648,40.0897], Tmin=(298.15,'K'), Tmax=(864.017,'K')), NASAPolynomial(coeffs=[2.54073,0.035424,-2.04763e-05,6.20035e-09,-8.2076e-13,-19690.2,11.8747], Tmin=(864.017,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.46,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267158,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.58383640103569 [kcal/mol] +Sf298: 72.29824286641983 [cal/(mol-K)] +O 11.88804666 14.42743527 14.42743527 +C 13.35744851 11.95358342 11.95358342 +C 11.86131289 12.03397649 12.03397649 +C 11.25285875 13.38485409 13.38485409 +C 11.02901931 10.97832893 10.97832893 +H 13.70783327 10.92610524 10.92610524 +H 13.81652038 12.56346901 12.56346901 +H 13.70511513 12.36542664 12.36542664 +H 10.1433584 13.3969844 13.3969844 +H 9.95479608 11.12141349 11.12141349 +H 11.38775473 9.95618153 9.95618153 +""", +) + + +entry( + index = 307, + label = "C=CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72985,0.0658176,-7.79007e-05,5.03736e-08,-1.33157e-11,10208.3,40.8707], Tmin=(298.15,'K'), Tmax=(883.8,'K')), NASAPolynomial(coeffs=[3.81816,0.0316569,-1.99242e-05,6.64201e-09,-9.45718e-13,8874.05,5.38815], Tmin=(883.8,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(83.3276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.70400329215102 [kcal/mol] +Sf298: 71.92546306504502 [cal/(mol-K)] +O 13.09664578 10.04764279 10.04764279 +N 11.67435899 10.01266001 10.01266001 +C 13.63912548 10.96771845 10.96771845 +C 14.82482333 11.52318309 11.52318309 +C 11.04394925 11.09075893 11.09075893 +H 13.07570088 11.11288919 11.11288919 +H 15.30063769 12.12627024 12.12627024 +H 15.34816747 11.35839728 11.35839728 +H 11.49840612 12.02834798 12.02834798 +H 9.96917483 11.03531265 11.03531265 +""", +) + + +entry( + index = 308, + label = "O=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48228,0.0740272,-9.8617e-05,7.02152e-08,-2.01241e-11,-64590.8,40.9144], Tmin=(298.15,'K'), Tmax=(830.848,'K')), NASAPolynomial(coeffs=[5.66581,0.0299852,-1.91045e-05,6.41516e-09,-9.26871e-13,-66111,-1.52461], Tmin=(830.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-538.121,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.3580734453577 [kcal/mol] +Sf298: 78.16986636801923 [cal/(mol-K)] +O 11.85866344 10.37414982 10.37414982 +O 12.82365577 11.47361671 11.47361671 +O 10.16224352 11.80233872 11.80233872 +O 14.45923554 9.83826532 9.83826532 +C 10.56478953 10.94949454 10.94949454 +C 14.08818189 10.97415994 10.97415994 +H 10.50658976 11.43511701 11.43511701 +H 9.9284605 10.06241318 10.06241318 +H 14.70841334 11.85634228 11.85634228 +H 10.52385648 12.68448916 12.68448916 +""", +) + + +entry( + index = 309, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.809968,0.0396233,-5.12751e-05,3.57688e-08,-1.01113e-11,-21182.4,10.1711], Tmin=(298.15,'K'), Tmax=(829.752,'K')), NASAPolynomial(coeffs=[3.69123,0.0179245,-1.2049e-05,4.25272e-09,-6.15718e-13,-21929.4,-10.7045], Tmin=(829.752,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.657,'kJ/mol'), Cp0=(8.31611,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.845475116499664 [kcal/mol] +Sf298: 30.56970158679912 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00565154 1.62619187 12.59129197 +Pt 2.837234 1.62901139 12.5864049 +Pt 5.67009229 1.63129312 12.59209245 +Pt 1.42187393 4.08058266 12.58419468 +Pt 4.27038945 4.08992687 12.63021641 +Pt 7.06759536 4.09073904 12.6296787 +Pt 2.84045358 6.53384032 12.59436681 +Pt 5.66774686 6.51124345 12.63754368 +Pt 8.50052517 6.53484638 12.59294621 +Pt 0.01287016 -0.00293232 14.92879473 +Pt 2.84749922 0.00168036 14.91242272 +Pt 5.67862367 -0.01010523 14.91646205 +Pt 1.42924266 2.44040609 14.92050508 +Pt 4.25520786 2.42982115 14.91199111 +Pt 7.098977 2.43171844 14.91759586 +Pt 2.83414584 4.89251037 14.90898108 +Pt 5.67552767 4.89561247 15.14657889 +Pt 8.52120929 4.88946536 14.90442921 +O 6.95255485 5.2698008 17.63860975 +C 4.77850242 4.31944151 17.94629788 +C 5.75487258 4.80339543 17.15152619 +H 3.84589054 3.95228733 17.54804965 +H 4.91032073 4.30341549 19.02625569 +H 7.01125542 5.07941332 18.59087449 + + The two lowest frequencies, 0.0 and 38.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 310, + label = "NNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7723,0.0719305,-8.9286e-05,6.10063e-08,-1.69344e-11,-19772.3,41.6375], Tmin=(298.15,'K'), Tmax=(853.531,'K')), NASAPolynomial(coeffs=[4.74199,0.0320246,-1.91476e-05,6.21734e-09,-8.84956e-13,-21225.6,1.91037], Tmin=(853.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-165.802,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267176,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.520658307998296 [kcal/mol] +Sf298: 75.75617309488732 [cal/(mol-K)] +O 12.06694395 10.83435035 10.83435035 +O 10.41638611 11.21984857 11.21984857 +N 12.79941367 12.13877726 12.13877726 +N 13.79585746 11.91338384 11.91338384 +C 10.69360679 11.03059404 11.03059404 +H 10.30269219 11.87192079 11.87192079 +H 10.21600818 10.09567417 10.09567417 +H 13.28905143 12.26080239 12.26080239 +H 13.35199847 11.80589259 11.80589259 +H 14.33268368 11.06736524 11.06736524 +H 10.55734883 12.15519662 12.15519662 +""", +) + + +entry( + index = 311, + label = "NC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22421,0.0533971,-7.86232e-05,6.00625e-08,-1.80563e-11,-56761.5,33.7527], Tmin=(298.15,'K'), Tmax=(807.769,'K')), NASAPolynomial(coeffs=[5.24592,0.0164055,-9.93089e-06,3.36925e-09,-5.09994e-13,-57968.3,-0.691597], Tmin=(807.769,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-472.453,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163697,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.56223554896918 [kcal/mol] +Sf298: 67.55848306727631 [cal/(mol-K)] +O 12.93722837 10.11754293 10.11754293 +O 12.36734359 12.32954594 12.32954594 +N 10.76383438 10.68211284 10.68211284 +C 12.03933614 11.15863593 11.15863593 +H 10.01614247 11.34972611 11.34972611 +H 10.57520203 9.71457444 9.71457444 +H 13.81517683 10.52727674 10.52727674 +""", +) + + +entry( + index = 312, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.09798,0.0312431,-4.21439e-05,3.49378e-08,-1.18653e-11,-24095.8,27.2116], Tmin=(298.15,'K'), Tmax=(721.584,'K')), NASAPolynomial(coeffs=[2.108,0.0134716,-5.20201e-06,8.08162e-10,-4.10605e-14,-24558.5,12.7907], Tmin=(721.584,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.499,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.389802206276876 [kcal/mol] +Sf298: 56.9936282632003 [cal/(mol-K)] +O 11.97719797 10.39857616 10.39857616 +C 10.61647576 10.80431789 10.80431789 +H 10.38082277 10.92741633 10.92741633 +H 9.99381762 10.008192 10.008192 +H 10.382428 11.7349126 11.7349126 +H 12.55593054 11.09526955 11.09526955 +""", +) + + +entry( + index = 313, + label = "O=C(O)OCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.81181,0.0882493,-0.000106471,7.01635e-08,-1.8892e-11,-98011.9,48.1403], Tmin=(298.15,'K'), Tmax=(870.072,'K')), NASAPolynomial(coeffs=[5.30384,0.0417439,-2.62953e-05,8.73058e-09,-1.24011e-12,-99772.1,0.746137], Tmin=(870.072,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-816.817,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.003187,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -191.44170288888978 [kcal/mol] +Sf298: 85.21028284864046 [cal/(mol-K)] +O 13.27837315 11.85471732 11.85471732 +O 10.86639887 11.9726273 11.9726273 +O 15.37739427 12.44196713 12.44196713 +O 14.86090231 10.21806909 10.21806909 +C 12.23106685 10.84261774 10.84261774 +C 10.91545178 11.54379066 11.54379066 +C 14.5274469 11.38030809 11.38030809 +H 12.44145721 10.12584433 10.12584433 +H 12.22201994 10.32157313 10.32157313 +H 10.81940467 12.39371664 12.39371664 +H 10.10797072 10.83043842 10.83043842 +H 10.14653941 12.60712173 12.60712173 +H 16.26774861 12.07063308 12.07063308 +""", +) + + +entry( + index = 314, + label = "CC(C)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.6733,0.076904,-7.3167e-05,4.17804e-08,-1.03725e-11,-32121.3,45.9573], Tmin=(298.15,'K'), Tmax=(905.133,'K')), NASAPolynomial(coeffs=[1.62138,0.0490864,-2.70672e-05,7.82606e-09,-9.94242e-13,-33260.8,16.2165], Tmin=(905.133,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-269.204,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370534,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.94202697888379 [kcal/mol] +Sf298: 78.19627461318045 [cal/(mol-K)] +O 13.1896919 11.8498338 11.8498338 +C 11.51611266 12.08676831 12.08676831 +C 13.00960471 11.99117627 11.99117627 +C 10.77251175 10.80112567 10.80112567 +C 10.87772824 13.32726374 13.32726374 +H 11.45842763 12.19820313 12.19820313 +H 13.44228435 11.12598213 11.12598213 +H 13.52186409 12.8954662 12.8954662 +H 9.7225257 10.85644075 10.85644075 +H 10.8123625 10.64241394 10.64241394 +H 11.21428565 9.92665565 9.92665565 +H 10.91889501 13.26450905 13.26450905 +H 9.83022601 13.41843654 13.41843654 +H 11.3953659 14.2407806 14.2407806 +H 14.13355632 11.761789 11.761789 +""", +) + + +entry( + index = 315, + label = "NNCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46179,0.0729026,-7.5533e-05,4.49919e-08,-1.12823e-11,19793.1,44.8364], Tmin=(298.15,'K'), Tmax=(912.662,'K')), NASAPolynomial(coeffs=[2.66699,0.0416587,-2.41824e-05,7.48212e-09,-1.00753e-12,18491.9,11.0956], Tmin=(912.662,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(162.529,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318868,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.96507609222783 [kcal/mol] +Sf298: 75.83766558045455 [cal/(mol-K)] +N 14.42876907 11.84937281 11.84937281 +N 14.61267787 12.00075596 12.00075596 +C 13.28849573 10.96558702 10.96558702 +C 11.97321002 11.64407564 11.64407564 +C 10.96357442 11.1065042 11.1065042 +H 13.36599062 10.72120582 10.72120582 +H 13.33343976 10.01566219 10.01566219 +H 15.26146205 11.4528243 11.4528243 +H 11.87031648 12.63406634 12.63406634 +H 15.07731019 12.88898298 12.88898298 +H 15.21200038 11.26516216 11.26516216 +H 11.04475133 10.12708321 10.12708321 +H 10.02046355 11.62381402 11.62381402 +""", +) + + +entry( + index = 316, + label = "COCOON", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85765,0.0828695,-0.000102941,7.28424e-08,-2.12351e-11,-27088.9,43.7246], Tmin=(298.15,'K'), Tmax=(813.436,'K')), NASAPolynomial(coeffs=[5.05226,0.0390548,-2.21432e-05,6.6216e-09,-8.82427e-13,-28538.4,2.5794], Tmin=(813.436,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.424,'kJ/mol'), Cp0=(0.000344737,'J/(mol*K)'), CpInf=(0.00318918,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.34258737894115 [kcal/mol] +Sf298: 84.40103978550918 [cal/(mol-K)] +O 12.65603772 11.8104647 11.8104647 +O 14.03970403 11.29435544 11.29435544 +O 14.93843247 10.21751882 10.21751882 +N 15.62029986 10.88116519 10.88116519 +C 12.76317813 11.19571844 11.19571844 +C 11.34754476 11.68541227 11.68541227 +H 12.41778909 10.15092155 10.15092155 +H 12.1299629 11.73930529 11.73930529 +H 11.37143529 12.15245196 12.15245196 +H 10.59983424 12.19862682 12.19862682 +H 11.05260414 10.63320717 10.63320717 +H 15.02857299 11.37405456 11.37405456 +H 16.36978727 11.45179588 11.45179588 +""", +) + + +entry( + index = 317, + label = "NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83419,0.0478794,-6.73257e-05,5.18262e-08,-1.60262e-11,-29819.2,33.2417], Tmin=(298.15,'K'), Tmax=(781.45,'K')), NASAPolynomial(coeffs=[3.99155,0.0180602,-1.00891e-05,2.99838e-09,-4.05768e-13,-30729.7,6.5724], Tmin=(781.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.267,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00163698,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.110526022697094 [kcal/mol] +Sf298: 68.55153919156585 [cal/(mol-K)] +O 11.69228365 9.85967124 9.85967124 +O 12.51354242 11.93381019 11.93381019 +N 10.33343678 10.4271284 10.4271284 +C 12.67247323 10.76893614 10.76893614 +H 10.47209059 11.35466015 11.35466015 +H 9.90478279 9.84649056 9.84649056 +H 13.63578648 10.26467056 10.26467056 +""", +) + + +entry( + index = 318, + label = "C=COC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.54386,0.0843913,-0.000106225,7.18351e-08,-1.96041e-11,-31331.6,45.089], Tmin=(298.15,'K'), Tmax=(866.596,'K')), NASAPolynomial(coeffs=[5.86597,0.0363413,-2.30542e-05,7.85122e-09,-1.14544e-12,-33135.8,-3.64174], Tmin=(866.596,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.26,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.0029299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.10577303171621 [kcal/mol] +Sf298: 79.94379695213759 [cal/(mol-K)] +O 12.65590731 12.53963848 12.53963848 +O 10.48433568 13.11105956 13.11105956 +C 11.35938757 12.07563786 12.07563786 +C 13.66353726 11.64066042 11.64066042 +C 10.97243123 10.8133955 10.8133955 +C 14.91062935 11.84518704 11.84518704 +H 13.35070508 10.81304821 10.81304821 +H 15.69142807 11.1675401 11.1675401 +H 15.17432349 12.68021835 12.68021835 +H 9.92092475 10.57723619 10.57723619 +H 11.69098855 10.03228599 10.03228599 +H 10.97867258 13.89700838 13.89700838 +""", +) + + +entry( + index = 319, + label = "OCONN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59378,0.0766898,-0.000104784,7.53933e-08,-2.16687e-11,-23440.4,41.6729], Tmin=(298.15,'K'), Tmax=(832.006,'K')), NASAPolynomial(coeffs=[6.33517,0.028956,-1.8728e-05,6.44035e-09,-9.50308e-13,-25092.6,-4.4027], Tmin=(832.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.996,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00241199,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.50392832917571 [kcal/mol] +Sf298: 79.53209032730159 [cal/(mol-K)] +O 11.8184277 11.54121489 11.54121489 +O 9.91981942 11.28269368 11.28269368 +O 14.02032558 12.73476868 12.73476868 +N 12.79281822 10.91329616 10.91329616 +N 13.98544494 11.52128056 11.52128056 +C 10.80124708 12.18888449 12.18888449 +H 11.29311885 12.83831578 12.83831578 +H 10.23753763 12.75849742 12.75849742 +H 12.91362686 9.93578378 9.93578378 +H 10.30385617 10.9747511 10.9747511 +""", +) + + +entry( + index = 320, + label = "CC(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.74091,0.0939512,-8.98502e-05,5.12748e-08,-1.26802e-11,-35652.7,50.4194], Tmin=(298.15,'K'), Tmax=(909.002,'K')), NASAPolynomial(coeffs=[2.08108,0.0595386,-3.30763e-05,9.64569e-09,-1.23353e-12,-37075.1,13.4273], Tmin=(909.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-299.068,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448143,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.34514925012434 [kcal/mol] +Sf298: 83.75696656814249 [cal/(mol-K)] +O 11.19950195 10.42515787 10.42515787 +C 13.05620588 11.68383404 11.68383404 +C 11.81495848 11.73415987 11.73415987 +C 13.76540606 13.04376248 13.04376248 +C 14.0387955 10.59510935 10.59510935 +C 10.80982077 12.81763185 12.81763185 +H 12.69578147 11.42250373 11.42250373 +H 12.15176483 11.90936185 11.90936185 +H 14.68428892 12.9532158 12.9532158 +H 13.15063064 13.81011311 13.81011311 +H 14.04430398 13.40030208 13.40030208 +H 14.4369463 10.82548091 10.82548091 +H 14.88526498 10.53598971 10.53598971 +H 13.56134173 9.61715885 9.61715885 +H 11.21093526 13.8175545 13.8175545 +H 9.89831723 12.72309549 12.72309549 +H 10.53828184 12.72837758 12.72837758 +H 10.39497024 10.44065589 10.44065589 +""", +) + + +entry( + index = 321, + label = "NC=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16481,0.0762553,-8.16373e-05,5.22549e-08,-1.42129e-11,-1284.92,42.8629], Tmin=(298.15,'K'), Tmax=(852.651,'K')), NASAPolynomial(coeffs=[2.8895,0.0431612,-2.34167e-05,6.73301e-09,-8.65545e-13,-2487.87,9.95448], Tmin=(852.651,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-12.3495,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344675,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.46909832493329046 [kcal/mol] +Sf298: 76.84070902167977 [cal/(mol-K)] +N 14.48778395 11.6227076 11.6227076 +C 10.91588266 12.84759702 12.84759702 +C 11.64352169 10.50815913 10.50815913 +C 12.04856054 11.9063069 11.9063069 +C 13.32269337 12.33468252 12.33468252 +H 10.22832689 12.9386641 12.9386641 +H 10.31793385 12.48972491 12.48972491 +H 11.27598775 13.84897985 13.84897985 +H 11.02427498 10.51664183 10.51664183 +H 12.48632986 9.84357183 9.84357183 +H 11.03530227 10.04719005 10.04719005 +H 13.52426107 13.36987131 13.36987131 +H 14.41028488 10.61653618 10.61653618 +H 15.31200436 11.93415661 11.93415661 +""", +) + + +entry( + index = 322, + label = "C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72024,0.0728274,-8.13362e-05,5.42638e-08,-1.53101e-11,10952.4,41.443], Tmin=(298.15,'K'), Tmax=(828.605,'K')), NASAPolynomial(coeffs=[3.13128,0.0397517,-2.14588e-05,6.08754e-09,-7.74426e-13,9816.95,9.67675], Tmin=(828.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(89.7066,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.76002942625161 [kcal/mol] +Sf298: 77.07986608207054 [cal/(mol-K)] +C 10.81254488 13.11495221 13.11495221 +C 11.09901243 10.81333322 10.81333322 +C 11.74646216 12.03730817 12.03730817 +C 14.34513328 12.29015435 12.29015435 +C 13.04770253 12.15874964 12.15874964 +H 10.17382933 13.48059848 13.48059848 +H 10.14886211 12.70785408 12.70785408 +H 11.35966922 13.95772967 13.95772967 +H 10.44330439 10.32847538 10.32847538 +H 10.47318411 11.09513936 11.09513936 +H 11.84135304 10.09042291 10.09042291 +H 14.89014416 11.94150353 11.94150353 +H 14.93137508 12.75666227 12.75666227 +""", +) + + +entry( + index = 323, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.773552,0.0261588,-2.64653e-05,1.48941e-08,-3.48612e-12,-29320.9,10.7353], Tmin=(298.15,'K'), Tmax=(967.074,'K')), NASAPolynomial(coeffs=[1.92557,0.0149957,-9.15202e-06,2.95996e-09,-4.01282e-13,-29843,-2.19625], Tmin=(967.074,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-244.686,'kJ/mol'), Cp0=(8.31475,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.82540603072835 [kcal/mol] +Sf298: 25.978854097092963 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00387009 1.63137385 12.58785423 +Pt 2.82784253 1.63164696 12.58886121 +Pt 5.65852562 1.63324528 12.59591256 +Pt 1.41324976 4.08281636 12.58587997 +Pt 4.2577556 4.09225072 12.62834731 +Pt 7.0578567 4.09244339 12.6301966 +Pt 2.82915169 6.53424714 12.59492554 +Pt 5.65874905 6.51686729 12.62892121 +Pt 8.4892069 6.53457943 12.59427695 +Pt -0.01054874 0.00096634 14.9176411 +Pt 2.82482435 -0.00095239 14.91404088 +Pt 5.65461418 -0.00553064 14.91611266 +Pt 1.40727161 2.44679061 14.91741086 +Pt 4.23714048 2.44673203 14.91955474 +Pt 7.07423886 2.44302361 14.91847701 +Pt 2.81855645 4.89624566 14.91872874 +Pt 5.652161 4.90173201 15.14997967 +Pt 8.49421411 4.8932888 14.91484537 +O 6.63262579 5.70646606 17.80576862 +C 5.64567819 4.89739641 17.25901782 +H 4.67947766 5.30410762 17.54883865 +H 5.75886295 3.84097821 17.51124838 +H 7.49766 5.28013809 17.68774369 + + The two lowest frequencies, 0.0 and 65.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 324, + label = "C=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37433,0.0892539,-0.000123079,8.76444e-08,-2.47678e-11,-89082.8,44.425], Tmin=(298.15,'K'), Tmax=(846.154,'K')), NASAPolynomial(coeffs=[7.71253,0.0321147,-2.17847e-05,7.83466e-09,-1.18713e-12,-91128.2,-11.8677], Tmin=(846.154,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-742.124,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267093,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -173.57823772800938 [kcal/mol] +Sf298: 82.19279999346693 [cal/(mol-K)] +O 12.54356053 13.06362313 13.06362313 +O 10.46530397 12.07443493 12.07443493 +O 13.56197607 14.9384581 14.9384581 +O 12.49121059 13.863654 13.863654 +C 11.79312733 11.92245243 11.92245243 +C 12.8250918 13.94659705 13.94659705 +C 12.35850703 10.81084758 10.81084758 +H 13.41436504 10.78959146 10.78959146 +H 11.75938467 9.93131354 9.93131354 +H 13.77596487 15.55208699 15.55208699 +H 10.33451869 12.86999594 12.86999594 +""", +) + + +entry( + index = 325, + label = "CCCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0544,0.066902,-6.28227e-05,3.52761e-08,-8.66321e-12,14798.7,44.3143], Tmin=(298.15,'K'), Tmax=(906.752,'K')), NASAPolynomial(coeffs=[1.19351,0.0437519,-2.45269e-05,7.12039e-09,-9.00487e-13,13847,19.5099], Tmin=(906.752,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.196,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.939227096689354 [kcal/mol] +Sf298: 76.82045126315576 [cal/(mol-K)] +N 13.71490065 10.96455003 10.96455003 +N 14.55813437 11.83562612 11.83562612 +C 11.45476894 10.95384044 10.95384044 +C 12.96460245 11.05261629 11.05261629 +C 10.88272912 12.15392186 12.15392186 +H 10.96724435 10.85871369 10.85871369 +H 11.25082598 10.02969401 10.02969401 +H 13.29530792 10.19477745 10.19477745 +H 13.22725348 11.97894126 11.97894126 +H 11.08007235 13.08737089 13.08737089 +H 9.80105681 12.05659911 12.05659911 +H 11.31907707 12.23999134 12.23999134 +H 14.62173242 12.56211303 12.56211303 +""", +) + + +entry( + index = 326, + label = "NOCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01284,0.0697257,-7.58241e-05,4.73146e-08,-1.23728e-11,3490.16,42.5064], Tmin=(298.15,'K'), Tmax=(883.247,'K')), NASAPolynomial(coeffs=[2.94966,0.0381929,-2.22703e-05,6.89088e-09,-9.30471e-13,2260.3,9.78109], Tmin=(883.247,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.3101,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292949,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.556283024634148 [kcal/mol] +Sf298: 74.41965136403375 [cal/(mol-K)] +O 14.16271819 11.18056356 11.18056356 +N 15.57721593 11.43161083 11.43161083 +C 13.42889699 11.52021853 11.52021853 +C 12.00877685 11.08930311 11.08930311 +C 10.95423184 11.89498385 11.89498385 +H 13.87893673 10.98517835 10.98517835 +H 13.49745791 12.60010715 12.60010715 +H 11.87350792 10.03803682 10.03803682 +H 11.06818372 12.94808019 12.94808019 +H 9.94300263 11.52906811 11.52906811 +H 15.8992826 10.89978154 10.89978154 +H 15.67623781 12.42005089 12.42005089 +""", +) + + +entry( + index = 327, + label = "[O-]N=[NH+]CC=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19403,0.0768414,-8.97982e-05,5.85386e-08,-1.57492e-11,9339.53,44.7212], Tmin=(298.15,'K'), Tmax=(867.126,'K')), NASAPolynomial(coeffs=[4.12009,0.0384909,-2.34608e-05,7.53949e-09,-1.04645e-12,7897.58,5.79535], Tmin=(867.126,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(75.989,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292982,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.496609745088893 [kcal/mol] +Sf298: 79.93402103439772 [cal/(mol-K)] +O 15.74776783 12.42063308 12.42063308 +N 13.94551558 11.28176425 11.28176425 +N 14.79438536 12.24681606 12.24681606 +C 12.70301665 11.06916888 11.06916888 +C 11.50888504 11.71658144 11.71658144 +C 10.80351629 12.70218522 12.70218522 +H 12.86728825 11.48442658 11.48442658 +H 12.55313833 9.98947892 9.98947892 +H 11.23397189 11.33688196 11.33688196 +H 14.12594647 10.83800413 10.83800413 +H 11.05679467 13.11047283 13.11047283 +H 9.95014445 13.1371556 13.1371556 +""", +) + + +entry( + index = 328, + label = "OC(=O)ON=N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74326,0.0686033,-0.000101896,7.72651e-08,-2.31048e-11,-43978.9,38.1216], Tmin=(298.15,'K'), Tmax=(807.364,'K')), NASAPolynomial(coeffs=[6.74289,0.0216068,-1.45844e-05,5.17124e-09,-7.81715e-13,-45510.7,-5.61402], Tmin=(807.364,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-366.222,'kJ/mol'), Cp0=(0.00034473,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.47148004960653 [kcal/mol] +Sf298: 77.5973311711605 [cal/(mol-K)] +O 13.13830161 10.9877369 10.9877369 +O 15.2805841 10.7083405 10.7083405 +O 13.89892789 9.61048536 9.61048536 +N 11.76862816 10.63923453 10.63923453 +N 11.00072018 11.24977431 11.24977431 +C 14.08002365 10.34525946 10.34525946 +H 15.94948465 10.25397278 10.25397278 +H 10.06105586 10.9875916 10.9875916 +""", +) + + +entry( + index = 329, + label = "OC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.57304,0.0520957,-8.3545e-05,6.77747e-08,-2.1489e-11,-34474.5,31.4084], Tmin=(298.15,'K'), Tmax=(770.392,'K')), NASAPolynomial(coeffs=[5.84803,0.013568,-8.53629e-06,2.87125e-09,-4.2922e-13,-35618,-2.45884], Tmin=(770.392,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.625,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.0618410321996 [kcal/mol] +Sf298: 69.18876477233358 [cal/(mol-K)] +O 11.04930487 9.99450572 9.99450572 +O 11.38158523 12.01625471 12.01625471 +N 14.25578515 10.17962433 10.17962433 +C 11.77574505 10.93183959 10.93183959 +C 13.14703977 10.46771602 10.46771602 +H 10.1529825 10.35496975 10.35496975 +""", +) + + +entry( + index = 330, + label = "CN=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20978,0.0865282,-0.000126632,9.80736e-08,-3.02048e-11,-48406.2,41.518], Tmin=(298.15,'K'), Tmax=(785.85,'K')), NASAPolynomial(coeffs=[8.00463,0.0294493,-1.76871e-05,5.65635e-09,-8.05855e-13,-50168.9,-9.88307], Tmin=(785.85,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-402.977,'kJ/mol'), Cp0=(0.0003457,'J/(mol*K)'), CpInf=(0.00267238,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -92.32277373591405 [kcal/mol] +Sf298: 87.83423031087865 [cal/(mol-K)] +O 12.79485032 11.77006392 11.77006392 +O 10.90660456 12.27220659 12.27220659 +O 11.91949442 10.28009737 10.28009737 +N 14.87248814 10.32703693 10.32703693 +N 13.76018772 10.24390141 10.24390141 +C 15.63262474 11.31305014 11.31305014 +C 11.90545863 11.33646232 11.33646232 +H 16.63521267 11.35916926 11.35916926 +H 15.11173075 12.26616346 12.26616346 +H 15.67608093 10.93395267 10.93395267 +H 10.31527623 11.90670782 11.90670782 +""", +) + + +entry( + index = 331, + label = "CN=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90964,0.0510446,-7.05637e-05,5.51938e-08,-1.7458e-11,11111.8,32.8301], Tmin=(298.15,'K'), Tmax=(766.342,'K')), NASAPolynomial(coeffs=[3.99622,0.0202192,-1.02294e-05,2.70835e-09,-3.36372e-13,10206.6,5.90928], Tmin=(766.342,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.0626,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.41762340241546 [kcal/mol] +Sf298: 68.52138655245291 [cal/(mol-K)] +N 12.04332131 10.28356553 10.28356553 +N 14.39567843 10.29506346 10.29506346 +C 10.83926029 10.71812359 10.71812359 +C 13.20608772 10.39694769 10.39694769 +H 10.54603188 9.96305195 9.96305195 +H 10.9826138 11.67204712 11.67204712 +H 10.03354549 10.82313474 10.82313474 +H 15.03365534 11.03488929 11.03488929 +""", +) + + +entry( + index = 332, + label = "ONC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43149,0.0697959,-9.15856e-05,6.48682e-08,-1.84774e-11,15524.1,39.3076], Tmin=(298.15,'K'), Tmax=(838.129,'K')), NASAPolynomial(coeffs=[5.2786,0.0282254,-1.71845e-05,5.68602e-09,-8.23727e-13,14064.1,-1.17519], Tmin=(838.129,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(127.924,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.6073737395313 [kcal/mol] +Sf298: 73.57926132458948 [cal/(mol-K)] +O 9.84310615 12.05196193 12.05196193 +N 10.73872054 11.14465479 11.14465479 +C 11.90441913 11.86196533 11.86196533 +C 14.32893458 11.07774779 11.07774779 +C 13.12349931 11.49132141 11.49132141 +H 10.99069042 10.43537702 10.43537702 +H 11.71555974 12.71116231 12.71116231 +H 14.83563548 10.31882583 10.31882583 +H 14.88077961 11.48760829 11.48760829 +H 9.01455057 11.96227288 11.96227288 +""", +) + + +entry( + index = 333, + label = "C=CCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84333,0.062632,-6.40094e-05,3.73295e-08,-9.211e-12,28209.3,41.9485], Tmin=(298.15,'K'), Tmax=(918.457,'K')), NASAPolynomial(coeffs=[2.05638,0.0369376,-2.20455e-05,6.86932e-09,-9.19763e-13,27125.6,13.9877], Tmin=(918.457,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(232.779,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267106,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.32369213382771 [kcal/mol] +Sf298: 71.90909789345606 [cal/(mol-K)] +N 13.95266221 12.41160844 12.41160844 +N 14.66902405 12.92827617 12.92827617 +C 13.43781946 11.0460423 11.0460423 +C 11.93371813 10.99544023 10.99544023 +C 11.10920636 12.04149467 12.04149467 +H 13.78610644 10.45056006 10.45056006 +H 13.87176252 10.60625553 10.60625553 +H 11.52721032 9.98805432 9.98805432 +H 11.46683781 13.06137008 13.06137008 +H 10.03724369 11.89621894 11.89621894 +H 14.81576001 12.27830153 12.27830153 +""", +) + + +entry( + index = 334, + label = "1Ou0p2c0{2,S}{3,S}{5,vdW}2Ou0p2c0{1,S}{4,S}3Hu0p0c0{1,S}4Hu0p0c0{2,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.73771,0.0244178,-4.34173e-05,4.05289e-08,-1.47791e-11,-24742.5,1.9877], Tmin=(298.15,'K'), Tmax=(673.07,'K')), NASAPolynomial(coeffs=[4.73678,0.0065948,-3.69764e-06,1.18765e-09,-1.66661e-13,-25146.3,-11.2938], Tmin=(673.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-204.657,'kJ/mol'), Cp0=(8.5266,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.601059184593396 [kcal/mol] +Sf298: 34.904594189388 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00417707 1.63085873 12.60562566 +Pt 2.83074519 1.62545221 12.59314891 +Pt 5.66503923 1.62947006 12.60422025 +Pt 1.41685232 4.08006629 12.60014899 +Pt 4.24609423 4.07978643 12.60016247 +Pt 7.07824872 4.0753937 12.60586791 +Pt 2.83103001 6.52974145 12.59938357 +Pt 5.66457867 6.53238461 12.59308375 +Pt 8.49199006 6.53204415 12.59332178 +Pt 0.00552487 -0.02543781 14.92015471 +Pt 2.83113596 -0.01410461 14.92982618 +Pt 5.65762356 -0.02501329 14.92129459 +Pt 1.42651819 2.43793679 14.92534026 +Pt 4.23476132 2.43954933 14.92593291 +Pt 7.08012386 2.4359209 14.93844535 +Pt 2.83111782 4.88859358 14.93610211 +Pt 5.65547098 4.89758554 14.92395551 +Pt 8.50002101 4.89692204 14.92320827 +O 6.87928187 2.24083005 17.48046302 +O 7.67353794 3.15899748 18.34663453 +H 5.98910934 2.6132374 17.62478798 +H 8.36601616 2.53124464 18.61748669 + + The two lowest frequencies, 0.0 and 46.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 335, + label = "OC(=C)N=N", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20521,0.0650097,-8.6137e-05,6.08186e-08,-1.72248e-11,5427.17,38.5028], Tmin=(298.15,'K'), Tmax=(842,'K')), NASAPolynomial(coeffs=[5.04093,0.0258322,-1.63374e-05,5.54891e-09,-8.13124e-13,4038.63,0.138715], Tmin=(842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.0455,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.335248443162786 [kcal/mol] +Sf298: 72.12192108965058 [cal/(mol-K)] +O 10.76933007 10.04484546 10.04484546 +N 12.86844899 10.86669093 10.86669093 +N 13.7428744 11.55307391 11.55307391 +C 11.52301577 11.17971254 11.17971254 +C 11.07667672 12.41598639 12.41598639 +H 10.023494 12.62312864 12.62312864 +H 11.77667198 13.23454291 13.23454291 +H 9.84764597 10.26074392 10.26074392 +H 14.64771069 11.25889963 11.25889963 +""", +) + + +entry( + index = 336, + label = "C=C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80229,0.0658018,-9.24413e-05,6.93637e-08,-2.0749e-11,6668.86,36.2052], Tmin=(298.15,'K'), Tmax=(806.718,'K')), NASAPolynomial(coeffs=[5.71097,0.0235911,-1.39574e-05,4.50687e-09,-6.50494e-13,5295.26,-3.0381], Tmin=(806.718,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(54.7525,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021539,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.030926567330987 [kcal/mol] +Sf298: 72.1665807733562 [cal/(mol-K)] +O 15.52637084 11.68860749 11.68860749 +C 14.47526221 10.87270517 10.87270517 +C 10.68040285 11.77852316 11.77852316 +C 13.19415273 11.1935578 11.1935578 +C 11.96134719 11.46897672 11.46897672 +H 14.8298661 9.91319327 9.91319327 +H 10.36043226 12.74909864 12.74909864 +H 9.90775821 11.07620949 11.07620949 +H 15.17358697 12.53892344 12.53892344 +""", +) + + +entry( + index = 337, + label = "CCCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70832,0.080133,-8.37887e-05,5.06174e-08,-1.29466e-11,-3710.24,46.8616], Tmin=(298.15,'K'), Tmax=(893.442,'K')), NASAPolynomial(coeffs=[2.83157,0.0463709,-2.70965e-05,8.30814e-09,-1.10584e-12,-5057.32,11.3368], Tmin=(893.442,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.9091,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344691,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.3731785276188795 [kcal/mol] +Sf298: 80.71653637600205 [cal/(mol-K)] +O 15.15816313 12.54631712 12.54631712 +N 13.7288214 11.10987498 11.10987498 +N 14.8212313 11.87650744 11.87650744 +C 11.90064496 12.07804529 12.07804529 +C 12.9762768 10.99555093 10.99555093 +C 10.78952135 12.01854622 12.01854622 +H 11.47432395 11.94934467 11.94934467 +H 12.38314823 13.05817733 13.05817733 +H 12.52232114 10.00127262 10.00127262 +H 13.70217632 11.05125425 11.05125425 +H 10.29396624 11.04317427 11.04317427 +H 10.02929523 12.77711957 12.77711957 +H 11.17824038 12.19642424 12.19642424 +H 13.48742904 10.5702349 10.5702349 +""", +) + + +entry( + index = 338, + label = "CNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59698,0.0616144,-6.18115e-05,3.73682e-08,-9.71007e-12,1295.66,40.6077], Tmin=(298.15,'K'), Tmax=(880.647,'K')), NASAPolynomial(coeffs=[1.8004,0.0370986,-2.00538e-05,5.75656e-09,-7.36021e-13,345.03,15.2544], Tmin=(880.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.20813,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.935066503359242 [kcal/mol] +Sf298: 71.6235827245947 [cal/(mol-K)] +N 12.26861382 10.61118998 10.61118998 +N 10.24752667 12.05138847 12.05138847 +C 11.06048804 10.85154809 10.85154809 +C 13.30841564 11.63327863 11.63327863 +H 10.40931342 9.98529956 9.98529956 +H 11.35900552 10.87799537 10.87799537 +H 13.0005417 12.64256129 12.64256129 +H 13.64862598 11.69659484 11.69659484 +H 14.16362128 11.33930385 11.33930385 +H 12.02066753 10.45788292 10.45788292 +H 10.76834954 12.90201925 12.90201925 +H 9.93586938 12.09234671 12.09234671 +""", +) + + +entry( + index = 339, + label = "CN=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.84308,0.0562718,-8.15989e-05,6.51768e-08,-2.09198e-11,34832.9,33.0449], Tmin=(298.15,'K'), Tmax=(755.808,'K')), NASAPolynomial(coeffs=[4.85125,0.0208421,-1.1282e-05,3.15139e-09,-4.0296e-13,33821,2.62305], Tmin=(755.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(289.48,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189631,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.8994160075177 [kcal/mol] +Sf298: 71.98508580882502 [cal/(mol-K)] +N 11.90101026 10.73951629 10.73951629 +N 12.96838923 10.80751655 10.80751655 +N 15.2054714 10.6092338 10.6092338 +C 10.71357468 10.8843873 10.8843873 +C 14.12070434 10.69078755 10.69078755 +H 10.08103745 10.01170606 10.01170606 +H 10.94571364 10.99525483 10.99525483 +H 10.16733281 11.7524619 11.7524619 +""", +) + + +entry( + index = 340, + label = "CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98355,0.0735758,-8.09677e-05,5.23631e-08,-1.42708e-11,-24592.5,42.5129], Tmin=(298.15,'K'), Tmax=(853.221,'K')), NASAPolynomial(coeffs=[3.11972,0.0402753,-2.2425e-05,6.62132e-09,-8.68365e-13,-25804.6,9.3712], Tmin=(853.221,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-206.046,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318798,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.964803201280326 [kcal/mol] +Sf298: 76.67136389997962 [cal/(mol-K)] +O 14.24015737 12.9869367 12.9869367 +C 14.01707206 10.80520341 10.80520341 +C 10.87916162 11.27532195 11.27532195 +C 13.30628464 12.024856 12.024856 +C 11.98409849 12.22475327 12.22475327 +H 13.32776356 10.00925089 10.00925089 +H 14.69932202 10.43366316 10.43366316 +H 14.62509947 11.05420647 11.05420647 +H 10.2733564 11.02479877 11.02479877 +H 10.19830406 11.72162552 11.72162552 +H 11.24723349 10.34032152 10.34032152 +H 11.66223954 13.18608685 13.18608685 +H 13.77276086 13.77015612 13.77015612 +""", +) + + +entry( + index = 341, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.843685,0.0257141,-3.52062e-05,2.98226e-08,-1.03715e-11,8610.1,25.7982], Tmin=(298.15,'K'), Tmax=(704.967,'K')), NASAPolynomial(coeffs=[1.71339,0.0112064,-4.33974e-06,6.35559e-10,-2.18181e-14,8249.54,14.3555], Tmin=(704.967,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(71.5058,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.36935166216531 [kcal/mol] +Sf298: 54.317988647238224 [cal/(mol-K)] +N 12.05306881 10.19884096 10.19884096 +C 10.87281181 10.6754401 10.6754401 +H 10.61974689 11.72673192 11.72673192 +H 10.03488567 10.00240659 10.00240659 +H 12.74380514 10.93163555 10.93163555 +""", +) + + +entry( + index = 342, + label = "CC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.86524,0.0860373,-8.72399e-05,5.31363e-08,-1.39597e-11,-33066.2,47.4518], Tmin=(298.15,'K'), Tmax=(868.195,'K')), NASAPolynomial(coeffs=[2.45955,0.0522875,-2.89254e-05,8.35456e-09,-1.06369e-12,-34338,13.1498], Tmin=(868.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-276.97,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.0039639,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.33312275639916 [kcal/mol] +Sf298: 83.34495229302652 [cal/(mol-K)] +O 12.70925151 12.04069681 12.04069681 +C 11.71148417 12.20414079 12.20414079 +C 11.08011156 10.88676562 10.88676562 +C 10.66306838 13.13124569 13.13124569 +C 14.12326575 11.28863651 11.28863651 +C 12.83686282 11.87311975 11.87311975 +H 12.17449266 12.70340856 12.70340856 +H 11.81441895 10.23349828 10.23349828 +H 10.62386177 10.34333442 10.34333442 +H 10.30070544 11.10473296 11.10473296 +H 11.11577042 14.06117105 14.06117105 +H 9.89639811 13.37806392 13.37806392 +H 10.1823533 12.65721625 12.65721625 +H 14.96258891 11.59341716 11.59341716 +H 14.29497004 11.57888865 11.57888865 +H 14.05849786 10.19669328 10.19669328 +""", +) + + +entry( + index = 343, + label = "ON=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.697289,0.0442038,-7.91565e-05,7.04308e-08,-2.41401e-11,-19310,26.7606], Tmin=(298.15,'K'), Tmax=(723.361,'K')), NASAPolynomial(coeffs=[5.87841,0.00784312,-3.7597e-06,9.45705e-10,-1.26321e-13,-20261.4,-2.8341], Tmin=(723.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.021,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112006,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.01972535865864 [kcal/mol] +Sf298: 65.61711337005659 [cal/(mol-K)] +O 10.54815574 10.4463973 10.4463973 +O 13.95114594 10.57670895 10.57670895 +N 11.63387693 10.70204264 10.70204264 +C 12.78973237 10.60912096 10.60912096 +H 9.7896926 10.60032878 10.60032878 +""", +) + + +entry( + index = 344, + label = "CN=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95854,0.0589622,-6.72361e-05,4.47251e-08,-1.25337e-11,-8329.75,38.4017], Tmin=(298.15,'K'), Tmax=(830.634,'K')), NASAPolynomial(coeffs=[2.67009,0.0318572,-1.82889e-05,5.44037e-09,-7.10095e-13,-9264.82,12.2913], Tmin=(830.634,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.3081,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241276,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.117458053261064 [kcal/mol] +Sf298: 72.53657053732917 [cal/(mol-K)] +O 11.47064172 9.95189383 9.95189383 +N 13.20178498 12.34420687 12.34420687 +C 14.05232127 11.16371675 11.16371675 +C 11.9289357 12.27453051 12.27453051 +C 11.06542033 11.07173009 11.07173009 +H 14.03189265 10.77603267 10.77603267 +H 13.72267372 10.34827413 10.34827413 +H 15.07251986 11.44984159 11.44984159 +H 11.37125027 13.20729279 13.20729279 +H 9.97497129 11.27630607 11.27630607 +""", +) + + +entry( + index = 345, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.374196,0.0208671,-2.99624e-05,2.59768e-08,-9.16141e-12,-15228.3,1.30199], Tmin=(298.15,'K'), Tmax=(687.87,'K')), NASAPolynomial(coeffs=[1.64791,0.00910862,-4.32175e-06,1.12693e-09,-1.30125e-13,-15506.5,-7.69698], Tmin=(687.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.438,'kJ/mol'), Cp0=(0.000479987,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.07423633925641 [kcal/mol] +Sf298: 8.483883070826735 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01468826 1.63912862 12.62544413 +Pt 2.82947706 1.63038813 12.58608558 +Pt 5.6724762 1.64021498 12.62807039 +Pt 1.41361817 4.08532237 12.59832437 +Pt 4.24271185 4.08473857 12.59894909 +Pt 7.0749524 4.07143736 12.62490534 +Pt 2.82839799 6.53511621 12.59912498 +Pt 5.66160615 6.53802574 12.58609719 +Pt 8.48903076 6.53788045 12.58605873 +Pt 0.0045362 -0.02457796 14.92049838 +Pt 2.82492515 -0.00445041 14.92906181 +Pt 5.64495766 -0.02534295 14.92078642 +Pt 1.43314163 2.44846451 14.91823391 +Pt 4.21754172 2.44816816 14.92153453 +Pt 7.07071685 2.44705696 15.01537829 +Pt 2.8247225 4.89942801 14.93738963 +Pt 5.64362444 4.91970323 14.91902073 +Pt 8.4995087 4.91928229 14.91885238 +N 7.09174837 2.46289073 17.18754967 +H 8.04717718 2.34553517 17.51434367 +H 6.51605479 1.70288946 17.53929726 +H 6.72570689 3.35036883 17.52156171 +""", +) + + +entry( + index = 346, + label = "O=C=C=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83418,0.055307,-8.43825e-05,6.72922e-08,-2.11957e-11,-23469.2,33.122], Tmin=(298.15,'K'), Tmax=(772.643,'K')), NASAPolynomial(coeffs=[5.55851,0.0170362,-1.00867e-05,3.18917e-09,-4.54918e-13,-24611.6,-0.636886], Tmin=(772.643,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.269,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0016374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.07957226146359 [kcal/mol] +Sf298: 71.4580507869576 [cal/(mol-K)] +O 10.64058397 10.06466162 10.06466162 +O 15.2968984 10.93340246 10.93340246 +C 11.73158522 10.83667898 10.83667898 +C 12.9434177 10.2902504 10.2902504 +C 14.14951015 10.72447665 10.72447665 +H 11.51675523 11.90420515 11.90420515 +H 9.85311097 10.62482131 10.62482131 +""", +) + + +entry( + index = 347, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.06069,0.0378913,-6.14026e-05,5.14868e-08,-1.68513e-11,1925.27,27.9329], Tmin=(298.15,'K'), Tmax=(752.086,'K')), NASAPolynomial(coeffs=[4.27166,0.00953205,-4.84364e-06,1.35352e-09,-1.87252e-13,1123.16,3.72645], Tmin=(752.086,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.0834,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112016,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.650770260435968 [kcal/mol] +Sf298: 61.35749243470376 [cal/(mol-K)] +O 12.78946188 11.13054293 11.13054293 +N 10.66567521 10.73794966 10.73794966 +N 11.91708455 10.27539192 10.27539192 +H 9.9197804 10.06819353 10.06819353 +H 10.50295416 11.71947852 11.71947852 +""", +) + + +entry( + index = 348, + label = "OC=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51886,0.0572171,-8.00833e-05,5.97298e-08,-1.77269e-11,-36129.1,34.7597], Tmin=(298.15,'K'), Tmax=(813.481,'K')), NASAPolynomial(coeffs=[4.99355,0.0202767,-1.19664e-05,3.9053e-09,-5.70527e-13,-37351.3,0.0675782], Tmin=(813.481,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-301.069,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.42534999592577 [kcal/mol] +Sf298: 68.35244696400146 [cal/(mol-K)] +O 9.96570487 10.91841406 10.91841406 +O 13.43801487 11.90011951 11.90011951 +C 11.15474045 11.6088515 11.6088515 +C 12.33308788 11.08143991 11.08143991 +H 11.02983697 12.66362181 12.66362181 +H 12.46183571 10.0205023 10.0205023 +H 10.10503504 9.99094252 9.99094252 +H 14.23196551 11.43138761 11.43138761 +""", +) + + +entry( + index = 349, + label = "OCCN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32185,0.0653415,-8.02305e-05,5.46814e-08,-1.52679e-11,-18171,40.3073], Tmin=(298.15,'K'), Tmax=(844.231,'K')), NASAPolynomial(coeffs=[4.01201,0.0305887,-1.84746e-05,5.90788e-09,-8.22782e-13,-19409.1,6.16847], Tmin=(844.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-152.27,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241315,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.51768453868823 [kcal/mol] +Sf298: 75.00522493563362 [cal/(mol-K)] +O 10.2642686 12.37552752 12.37552752 +O 13.14227449 12.64883736 12.64883736 +N 13.25809047 11.46878721 11.46878721 +C 11.98228592 10.67556672 10.67556672 +C 10.74828998 11.41397715 11.41397715 +H 11.84844284 10.26115023 10.26115023 +H 12.2519472 9.82986603 9.82986603 +H 9.93877802 10.69546189 10.69546189 +H 10.9550459 11.88248604 11.88248604 +H 10.87185547 13.12656681 13.12656681 +""", +) + + +entry( + index = 350, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.38203,0.0316527,-4.22235e-05,2.98643e-08,-8.51245e-12,-3293.25,4.00686], Tmin=(298.15,'K'), Tmax=(825.204,'K')), NASAPolynomial(coeffs=[2.33214,0.0136485,-9.49581e-06,3.42346e-09,-5.01819e-13,-3906.22,-13.1982], Tmin=(825.204,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.7523,'kJ/mol'), Cp0=(6.34013e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.200995444516661 [kcal/mol] +Sf298: 7.824960427759517 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00302515 1.63261736 12.61086723 +Pt 2.80672001 1.65517654 12.66587326 +Pt 5.68544351 1.647105 12.64929642 +Pt 1.41774715 4.06924437 12.61522161 +Pt 4.25056501 4.07935694 12.60306884 +Pt 7.07804451 4.06121267 12.62154946 +Pt 2.82593191 6.52872396 12.58231224 +Pt 5.6723723 6.52939961 12.58379402 +Pt 8.49553324 6.54990825 12.57103922 +Pt 0.00869576 -0.0607297 14.87341559 +Pt 2.8555562 -0.03790774 14.93386229 +Pt 5.66610372 -0.02794066 14.92972384 +Pt 1.47434597 2.40905884 15.03860055 +Pt 4.27343171 2.43396711 14.9552221 +Pt 7.07702094 2.43013905 15.08683119 +Pt 2.85026334 4.89549147 14.92248373 +Pt 5.66560126 4.89523775 14.92999971 +Pt 8.49966075 4.94197018 14.87528428 +N 9.14267393 2.46807822 16.94811925 +C 7.85680239 2.46781593 16.89630761 +H 7.25366477 2.49250972 17.80751497 +H 9.64916294 2.49125918 17.82990746 +""", +) + + +entry( + index = 351, + label = "N=NC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03384,0.0456987,-5.92991e-05,4.27835e-08,-1.25909e-11,32237.8,33.5676], Tmin=(298.15,'K'), Tmax=(808.985,'K')), NASAPolynomial(coeffs=[3.14585,0.0200885,-1.18145e-05,3.6535e-09,-4.98921e-13,31399.7,9.67645], Tmin=(808.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(267.468,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 66.00737725186345 [kcal/mol] +Sf298: 66.21061447630352 [cal/(mol-K)] +N 11.85267757 10.3716804 10.3716804 +N 10.09099196 11.90132737 11.90132737 +N 12.90256106 11.02821262 11.02821262 +C 10.64388126 10.755155 10.755155 +H 10.1460912 9.9088183 9.9088183 +H 10.65072943 12.58524727 12.58524727 +H 12.76839226 11.79638818 11.79638818 +""", +) + + +entry( + index = 352, + label = "C=C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95527,0.0912152,-0.000102044,6.54764e-08,-1.76115e-11,-17595.2,48.0059], Tmin=(298.15,'K'), Tmax=(861.309,'K')), NASAPolynomial(coeffs=[4.07167,0.0492873,-2.90147e-05,8.9428e-09,-1.20001e-12,-19150,5.80508], Tmin=(861.309,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.259,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.40008147941093 [kcal/mol] +Sf298: 85.3887554085294 [cal/(mol-K)] +O 14.45458849 12.81449178 12.81449178 +O 13.229811 10.96310105 10.96310105 +C 14.47611208 11.40162775 11.40162775 +C 15.64253813 13.32252868 13.32252868 +C 12.20166169 10.94102009 10.94102009 +C 10.54110416 12.92149545 12.92149545 +C 11.37743587 11.94044304 11.94044304 +H 14.70841259 10.93765257 10.93765257 +H 15.2147696 11.09807233 11.09807233 +H 15.79057481 12.91350235 12.91350235 +H 16.53065545 13.09938881 13.09938881 +H 15.51930013 14.40289143 14.40289143 +H 12.11784207 10.00895099 10.00895099 +H 9.62352289 13.01987906 13.01987906 +H 10.74055625 13.68689961 13.68689961 +""", +) + + +entry( + index = 353, + label = "NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57407,0.0612793,-8.77739e-05,6.59801e-08,-1.96879e-11,-57044.9,36.2208], Tmin=(298.15,'K'), Tmax=(808.644,'K')), NASAPolynomial(coeffs=[5.5699,0.0209969,-1.30554e-05,4.38353e-09,-6.45756e-13,-58362.1,-1.33983], Tmin=(808.644,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-474.912,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.77585829506602 [kcal/mol] +Sf298: 72.45988207270722 [cal/(mol-K)] +O 12.08637788 10.85856516 10.85856516 +O 14.21968455 10.41697679 10.41697679 +O 13.03368863 10.0008391 10.0008391 +N 10.82556477 10.98878466 10.98878466 +C 13.10204424 10.38110095 10.38110095 +H 11.0280295 10.54238438 10.54238438 +H 10.22397013 10.33721688 10.33721688 +H 14.93746619 10.07678505 10.07678505 +""", +) + + +entry( + index = 354, + label = "OONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15081,0.0601447,-9.57102e-05,7.64017e-08,-2.3681e-11,-12485.5,33.2993], Tmin=(298.15,'K'), Tmax=(790.164,'K')), NASAPolynomial(coeffs=[6.88875,0.0143836,-8.83881e-06,3.10667e-09,-4.90847e-13,-13914,-8.18227], Tmin=(790.164,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.068,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163758,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.17853261733046 [kcal/mol] +Sf298: 70.24101511845379 [cal/(mol-K)] +O 11.93499333 10.34076715 10.34076715 +O 10.19801337 11.88362136 11.88362136 +O 13.12674941 11.01992887 11.01992887 +N 10.81158814 10.83180134 10.83180134 +H 10.17014822 10.04847343 10.04847343 +H 10.36874034 12.67189247 12.67189247 +H 13.33840652 11.62402767 11.62402767 +""", +) + + +entry( + index = 355, + label = "C=CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54412,0.0892411,-8.9708e-05,5.20305e-08,-1.27989e-11,-22557,49.7996], Tmin=(298.15,'K'), Tmax=(922.222,'K')), NASAPolynomial(coeffs=[2.80557,0.0530278,-3.08105e-05,9.45662e-09,-1.25854e-12,-24097.1,10.1927], Tmin=(922.222,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-190.131,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396347,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.614865020675445 [kcal/mol] +Sf298: 81.98933674127781 [cal/(mol-K)] +O 11.29543586 10.49929193 10.49929193 +C 11.9374902 11.69387095 11.69387095 +C 12.76989481 12.2318863 12.2318863 +C 10.89842602 12.68896024 12.68896024 +C 13.81997909 13.26498218 13.26498218 +C 14.25514455 13.67607003 13.67607003 +H 12.60841283 11.40365641 11.40365641 +H 13.26314687 11.37642934 11.37642934 +H 12.08830237 12.631818 12.631818 +H 11.36946608 13.61267815 13.61267815 +H 10.34040055 12.26732808 12.26732808 +H 10.19090337 12.93188256 12.93188256 +H 14.28328132 13.69542703 13.69542703 +H 13.86043164 13.30029845 13.30029845 +H 15.04355399 14.41522995 14.41522995 +H 10.72288793 10.14850864 10.14850864 +""", +) + + +entry( + index = 356, + label = "C=CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.86658,0.0851152,-9.53128e-05,6.03728e-08,-1.58851e-11,-17582.4,46.2738], Tmin=(298.15,'K'), Tmax=(882.141,'K')), NASAPolynomial(coeffs=[4.05873,0.0446477,-2.65077e-05,8.37892e-09,-1.15129e-12,-19157.2,4.33277], Tmin=(882.141,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.239,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.760576492399178 [kcal/mol] +Sf298: 79.84971123070058 [cal/(mol-K)] +O 11.69677425 11.95922318 11.95922318 +C 10.73332834 10.81536303 10.81536303 +C 11.93800212 11.17308548 11.17308548 +C 13.20158023 10.78197175 10.78197175 +C 14.36463761 11.09785358 11.09785358 +C 15.61275775 10.68090062 10.68090062 +H 11.00352657 10.18817213 10.18817213 +H 10.00214299 10.26935183 10.26935183 +H 10.23524423 11.71353492 11.71353492 +H 13.34406734 10.17110086 10.17110086 +H 14.19983566 11.70760617 11.70760617 +H 15.82580841 10.07095918 10.07095918 +H 16.44991154 10.93941658 10.93941658 +H 10.75252051 12.14868782 12.14868782 +""", +) + + +entry( + index = 357, + label = "CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58064,0.0529231,-6.27455e-05,4.32302e-08,-1.24053e-11,-977.748,35.9306], Tmin=(298.15,'K'), Tmax=(821.105,'K')), NASAPolynomial(coeffs=[2.79969,0.0267136,-1.48672e-05,4.35821e-09,-5.70368e-13,-1861.34,11.0339], Tmin=(821.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.00009,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215391,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.2563897149822629 [kcal/mol] +Sf298: 68.69838682324752 [cal/(mol-K)] +O 12.08850335 10.50465231 10.50465231 +N 13.10087487 10.9599385 10.9599385 +C 10.81574419 10.59325624 10.59325624 +C 14.25091515 10.89456068 10.89456068 +H 10.59676728 11.62680875 11.62680875 +H 10.79769349 9.95748338 9.95748338 +H 10.09144581 10.23975486 10.23975486 +H 14.40737071 10.52894605 10.52894605 +H 15.09038822 11.22089381 11.22089381 +""", +) + + +entry( + index = 358, + label = "O=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07664,0.0595907,-7.3246e-05,4.95326e-08,-1.3697e-11,-35953.5,38.4747], Tmin=(298.15,'K'), Tmax=(851.013,'K')), NASAPolynomial(coeffs=[3.69227,0.0277712,-1.71541e-05,5.58611e-09,-7.85468e-13,-37105.5,6.91142], Tmin=(851.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.06,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215417,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.11367570384404 [kcal/mol] +Sf298: 71.26611042929267 [cal/(mol-K)] +O 10.58225578 12.96205287 12.96205287 +O 13.49491328 13.04557024 13.04557024 +C 12.0803319 11.13116772 11.13116772 +C 10.83654518 11.65070236 11.65070236 +C 13.35005036 11.84572181 11.84572181 +H 12.13699432 10.0623428 10.0623428 +H 9.96653494 11.00439635 11.00439635 +H 14.23942145 11.18756843 11.18756843 +H 9.62746314 13.10298722 13.10298722 +""", +) + + +entry( + index = 359, + label = "[O-]N=[NH+]NN", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03832,0.0663652,-9.1732e-05,6.71701e-08,-1.95969e-11,25279.8,38.5689], Tmin=(298.15,'K'), Tmax=(824.007,'K')), NASAPolynomial(coeffs=[5.65684,0.0241572,-1.48998e-05,5.01031e-09,-7.38418e-13,23846.8,-1.69724], Tmin=(824.007,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(209.301,'kJ/mol'), Cp0=(0.000344743,'J/(mol*K)'), CpInf=(0.00215476,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.929505629715024 [kcal/mol] +Sf298: 74.55393071871308 [cal/(mol-K)] +O 13.69224518 12.65242507 12.65242507 +N 11.8101194 11.63893741 11.63893741 +N 12.68006806 10.89479929 10.89479929 +N 10.64452614 12.14965805 12.14965805 +N 13.67278775 11.41828073 11.41828073 +H 12.3462281 12.46433053 12.46433053 +H 12.7392841 9.89600436 9.89600436 +H 10.88205882 12.49306121 12.49306121 +H 9.99007093 11.38018514 11.38018514 +""", +) + + +entry( + index = 360, + label = "C=C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61024,0.0826719,-9.10498e-05,5.77803e-08,-1.53832e-11,20096.1,45.6311], Tmin=(298.15,'K'), Tmax=(869.608,'K')), NASAPolynomial(coeffs=[3.57027,0.0450408,-2.61351e-05,8.0115e-09,-1.07441e-12,18673.5,7.30836], Tmin=(869.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(165.2,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.115635290738965 [kcal/mol] +Sf298: 80.36053452026046 [cal/(mol-K)] +C 10.55260749 12.24633856 12.24633856 +C 12.00540599 11.93350225 11.93350225 +C 12.48849872 10.99334571 10.99334571 +C 13.90243035 10.65162512 10.65162512 +C 15.95046215 11.90824861 11.90824861 +C 14.937195 11.27757591 11.27757591 +H 9.92557158 11.6095352 11.6095352 +H 10.24278497 12.11650099 12.11650099 +H 10.34302113 13.29090541 13.29090541 +H 12.70217631 12.51973849 12.51973849 +H 11.78926078 10.40281176 10.40281176 +H 14.10510069 9.79918935 9.79918935 +H 16.43400679 12.74005587 12.74005587 +H 16.35828806 11.62227828 11.62227828 +""", +) + + +entry( + index = 361, + label = "CC(=C)NN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.26042,0.0762149,-8.58681e-05,5.55038e-08,-1.49118e-11,14974.4,43.3338], Tmin=(298.15,'K'), Tmax=(869.188,'K')), NASAPolynomial(coeffs=[3.71594,0.0395117,-2.25344e-05,6.93212e-09,-9.4293e-13,13587.7,5.96988], Tmin=(869.188,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.76,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318843,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.65752111805783 [kcal/mol] +Sf298: 76.35107577413422 [cal/(mol-K)] +N 11.09469629 12.34776255 12.34776255 +N 11.80052889 13.55521769 13.55521769 +C 13.19445971 11.29121387 11.29121387 +C 11.71890783 11.50272947 11.50272947 +C 10.99881927 10.85743339 10.85743339 +H 13.75422995 12.20848757 12.20848757 +H 13.55305101 10.5146153 10.5146153 +H 13.4049884 10.99548078 10.99548078 +H 10.11483936 12.50013377 12.50013377 +H 11.53592038 13.8283983 13.8283983 +H 11.53452216 14.3079414 14.3079414 +H 11.4492712 10.09390237 10.09390237 +H 9.93871447 11.04220357 11.04220357 +""", +) + + +entry( + index = 362, + label = "C=COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5108,0.0744648,-9.92735e-05,7.06409e-08,-2.02258e-11,-33551.5,40.5473], Tmin=(298.15,'K'), Tmax=(831.577,'K')), NASAPolynomial(coeffs=[5.71636,0.0300848,-1.92281e-05,6.47501e-09,-9.37132e-13,-35086.2,-2.26745], Tmin=(831.577,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.058,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241315,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.664648841652216 [kcal/mol] +Sf298: 77.32577754381397 [cal/(mol-K)] +O 13.20137521 10.97548962 10.97548962 +O 14.48341316 10.55483046 10.55483046 +O 15.20471516 12.74505539 12.74505539 +C 12.14515424 10.54418639 10.54418639 +C 11.08372088 11.34349056 11.34349056 +C 15.33733538 11.60720271 11.60720271 +H 12.20133308 9.51748614 9.51748614 +H 11.10621128 12.36061628 12.36061628 +H 10.16031813 10.95259077 10.95259077 +H 16.2215058 11.1807978 11.1807978 +""", +) + + +entry( + index = 363, + label = "[O-]N=[NH+]C#N", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04768,0.0543938,-9.4121e-05,8.14758e-08,-2.73322e-11,20808.8,28.946], Tmin=(298.15,'K'), Tmax=(735.241,'K')), NASAPolynomial(coeffs=[6.85916,0.0113744,-6.34884e-06,1.8843e-09,-2.67254e-13,19646.2,-6.76752], Tmin=(735.241,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(173.514,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137828,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.17420751731844 [kcal/mol] +Sf298: 70.88834485405417 [cal/(mol-K)] +O 10.10280617 10.9056677 10.9056677 +N 12.1579659 10.99800613 10.99800613 +N 11.15756386 10.32349103 10.32349103 +N 14.45859318 10.0245348 10.0245348 +C 13.39425959 10.49982915 10.49982915 +H 11.88478797 11.85986791 11.85986791 +""", +) + + +entry( + index = 364, + label = "NN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08922,0.0450698,-7.36457e-05,6.33748e-08,-2.13574e-11,-4442.85,29.1076], Tmin=(298.15,'K'), Tmax=(732.013,'K')), NASAPolynomial(coeffs=[4.99641,0.0118122,-5.48914e-06,1.29619e-09,-1.53889e-13,-5333.71,1.64698], Tmin=(732.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.7181,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137852,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.559736839006222 [kcal/mol] +Sf298: 66.7301502027102 [cal/(mol-K)] +O 14.13283509 10.56898135 10.56898135 +N 10.59782937 10.64300614 10.64300614 +N 11.82633823 10.28185371 10.28185371 +C 12.968893 10.47298193 10.47298193 +H 9.93082878 9.94468182 9.94468182 +H 10.298229 11.5158665 11.5158665 +""", +) + + +entry( + index = 365, + label = "O=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42451,0.0649898,-7.36787e-05,4.82821e-08,-1.32574e-11,-43413.7,41.0883], Tmin=(298.15,'K'), Tmax=(848.094,'K')), NASAPolynomial(coeffs=[3.01485,0.0346143,-1.99464e-05,6.03811e-09,-8.02931e-13,-44505.8,11.0841], Tmin=(848.094,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-362.264,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267138,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.68023087520532 [kcal/mol] +Sf298: 75.66057932222165 [cal/(mol-K)] +O 10.19132435 11.49246603 11.49246603 +O 14.63896725 10.19983557 10.19983557 +C 12.64224356 11.47879601 11.47879601 +C 11.44810625 11.16933676 11.16933676 +C 13.95009486 11.1734715 11.1734715 +H 12.62384924 12.54758413 12.54758413 +H 12.5586218 10.89152444 10.89152444 +H 11.40907388 10.09631897 10.09631897 +H 11.56684539 11.68343731 11.68343731 +H 14.25108848 11.89803985 11.89803985 +H 10.12722973 12.45270713 12.45270713 +""", +) + + +entry( + index = 366, + label = "CC=COC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.95239,0.0740811,-8.48466e-05,5.52748e-08,-1.50135e-11,-42500.2,43.2813], Tmin=(298.15,'K'), Tmax=(856.289,'K')), NASAPolynomial(coeffs=[3.59297,0.0388305,-2.30901e-05,7.18891e-09,-9.7298e-13,-43792.3,8.05071], Tmin=(856.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.893,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.54545036455534 [kcal/mol] +Sf298: 78.55613138845966 [cal/(mol-K)] +O 14.4303751 10.61073131 10.61073131 +O 15.88601118 11.60306587 11.60306587 +C 10.83846647 10.92690129 10.92690129 +C 12.08925177 10.69773009 10.69773009 +C 13.3127961 10.85330768 10.85330768 +C 15.65553292 11.02213884 11.02213884 +H 10.23096658 11.71448062 11.71448062 +H 10.2193373 10.02539041 10.02539041 +H 11.05897779 11.22069707 11.22069707 +H 11.98537007 10.39361919 10.39361919 +H 13.54257682 11.16591955 11.16591955 +H 16.4023898 10.72657479 10.72657479 +""", +) + + +entry( + index = 367, + label = "NOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05718,0.0722253,-0.000100977,7.58927e-08,-2.27809e-11,-29472.3,39.0612], Tmin=(298.15,'K'), Tmax=(804.03,'K')), NASAPolynomial(coeffs=[6.1711,0.0263127,-1.53182e-05,4.86431e-09,-6.94622e-13,-30956.2,-3.44661], Tmin=(804.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-245.796,'kJ/mol'), Cp0=(0.000345044,'J/(mol*K)'), CpInf=(0.00241343,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.499163529476085 [kcal/mol] +Sf298: 78.11352962110169 [cal/(mol-K)] +O 12.27304333 10.91641921 10.91641921 +O 12.82669212 12.40495922 12.40495922 +O 10.15192959 11.64217763 11.64217763 +N 14.07836613 12.55989462 12.55989462 +C 10.90283584 10.94247585 10.94247585 +H 10.5807677 9.89689583 9.89689583 +H 10.68641475 11.33536301 11.33536301 +H 14.19800294 12.63641892 12.63641892 +H 14.71285314 11.88772547 11.88772547 +H 10.31083081 12.58724256 12.58724256 +""", +) + + +entry( + index = 368, + label = "C=C(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5877,0.0740325,-9.54632e-05,6.76686e-08,-1.94224e-11,-15335.9,40.1879], Tmin=(298.15,'K'), Tmax=(830.723,'K')), NASAPolynomial(coeffs=[5.26677,0.0313989,-1.84842e-05,5.89397e-09,-8.32421e-13,-16807,-0.887916], Tmin=(830.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.688,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267137,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.494265682576767 [kcal/mol] +Sf298: 75.77227808027224 [cal/(mol-K)] +O 11.26510764 13.13724849 13.13724849 +O 11.6915014 14.14226248 14.14226248 +C 13.32321731 11.89484127 11.89484127 +C 11.84749456 11.918187 11.918187 +C 11.03836083 10.85546571 10.85546571 +H 13.56005875 12.35405527 12.35405527 +H 13.68390352 10.86701097 10.86701097 +H 13.85597429 12.45476598 12.45476598 +H 9.97544948 10.98463736 10.98463736 +H 11.44581483 9.85401153 9.85401153 +H 11.90375422 14.8827466 14.8827466 +""", +) + + +entry( + index = 369, + label = "O=COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6068,0.0655167,-9.426e-05,7.06807e-08,-2.11175e-11,-64613.2,37.1572], Tmin=(298.15,'K'), Tmax=(803.671,'K')), NASAPolynomial(coeffs=[5.88186,0.0232679,-1.54066e-05,5.27072e-09,-7.70541e-13,-65977.6,-1.94043], Tmin=(803.671,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-537.759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.55764250502877 [kcal/mol] +Sf298: 75.96412685830973 [cal/(mol-K)] +O 11.84551278 10.10463675 10.10463675 +O 13.12328766 10.18332279 10.18332279 +O 11.17139759 12.01113388 12.01113388 +O 13.84470376 11.72403565 11.72403565 +C 10.98650921 11.12127585 11.12127585 +C 14.00892335 11.05138384 11.05138384 +H 10.0811324 10.92632801 10.92632801 +H 14.91240205 10.98710062 10.98710062 +""", +) + + +entry( + index = 370, + label = "CCCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.48187,0.0933754,-7.30129e-05,3.35535e-08,-6.8845e-12,-16710.6,54.7002], Tmin=(298.15,'K'), Tmax=(1030.32,'K')), NASAPolynomial(coeffs=[-0.102968,0.068608,-3.69511e-05,1.02172e-08,-1.22152e-12,-18024.9,23.7358], Tmin=(1030.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.339,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00499793,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.961658408608617 [kcal/mol] +Sf298: 84.73189961092811 [cal/(mol-K)] +C 14.12334892 12.01433199 12.01433199 +C 13.08047219 11.53119507 11.53119507 +C 11.81340069 12.38846597 12.38846597 +C 15.2715458 10.99991439 10.99991439 +C 14.67072102 13.41318953 13.41318953 +C 10.98590093 12.53395839 12.53395839 +H 13.63975783 12.06004212 12.06004212 +H 11.18917543 11.93208464 11.93208464 +H 12.07831005 13.3824266 13.3824266 +H 13.57345764 11.45353543 11.45353543 +H 12.77872496 10.51104387 10.51104387 +H 10.7205202 11.55531392 11.55531392 +H 10.0574234 13.07610917 13.07610917 +H 11.52733898 13.08220959 13.08220959 +H 16.00186444 11.30550897 11.30550897 +H 15.79894978 10.90814375 10.90814375 +H 14.90128658 10.00824968 10.00824968 +H 15.14890051 13.42541171 13.42541171 +H 13.88896948 14.175538 14.175538 +H 15.42061394 13.71258381 13.71258381 +""", +) + + +entry( + index = 371, + label = "C=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5508,0.0569709,-7.58121e-05,5.46379e-08,-1.59282e-11,-22990.4,36.065], Tmin=(298.15,'K'), Tmax=(817.094,'K')), NASAPolynomial(coeffs=[4.24833,0.0236872,-1.47123e-05,4.78778e-09,-6.76301e-13,-24101.6,4.63639], Tmin=(817.094,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.875,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189605,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.30020674668176 [kcal/mol] +Sf298: 70.7336717379703 [cal/(mol-K)] +O 12.09851229 12.055914 12.055914 +O 14.25124648 11.72516474 11.72516474 +N 11.66792427 10.88812281 10.88812281 +C 13.44110933 12.33126859 12.33126859 +C 10.43729214 10.67846127 10.67846127 +H 13.62894202 13.23417816 13.23417816 +H 9.99584918 9.83085799 9.83085799 +H 9.83650574 11.28645549 11.28645549 +""", +) + + +entry( + index = 372, + label = "CC=CC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05484,0.0651502,-6.41228e-05,3.65894e-08,-8.91795e-12,9131.48,42.9183], Tmin=(298.15,'K'), Tmax=(924.501,'K')), NASAPolynomial(coeffs=[1.78409,0.0398873,-2.3134e-05,7.03221e-09,-9.25246e-13,8051.85,15.2072], Tmin=(924.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(74.0286,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.504476908314164 [kcal/mol] +Sf298: 72.9112106562263 [cal/(mol-K)] +N 10.44317814 10.78086329 10.78086329 +C 14.8460726 11.21645131 11.21645131 +C 13.81457926 12.30067587 12.30067587 +C 12.47356971 12.16433503 12.16433503 +C 11.72066165 10.90968072 10.90968072 +H 14.42121465 10.21739963 10.21739963 +H 15.48402033 11.25586644 11.25586644 +H 15.50668807 11.36313651 11.36313651 +H 14.21100093 13.31270243 13.31270243 +H 11.86467024 13.06494118 13.06494118 +H 12.28899425 9.98094494 9.98094494 +H 9.9947886 11.70167991 11.70167991 +""", +) + + +entry( + index = 373, + label = "CN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49937,0.0545729,-6.84962e-05,4.93338e-08,-1.45971e-11,20546.8,35.1678], Tmin=(298.15,'K'), Tmax=(806.095,'K')), NASAPolynomial(coeffs=[3.44754,0.0250651,-1.35908e-05,3.92821e-09,-5.16015e-13,19588,7.75885], Tmin=(806.095,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(170.087,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215433,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.144861213264385 [kcal/mol] +Sf298: 68.67068828799573 [cal/(mol-K)] +N 14.04248458 10.69524031 10.69524031 +N 12.02685298 11.54371587 11.54371587 +N 12.69698642 10.48266338 10.48266338 +C 10.59995796 11.29581738 11.29581738 +H 10.36412371 10.23007577 10.23007577 +H 10.30000748 11.79982907 11.79982907 +H 10.04106483 11.7536953 11.7536953 +H 14.30991884 11.6102963 11.6102963 +H 14.50638961 9.90242837 9.90242837 +""", +) + + +entry( + index = 374, + label = "CON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83428,0.0440778,-5.53806e-05,4.19084e-08,-1.31407e-11,-4930.51,32.2479], Tmin=(298.15,'K'), Tmax=(767.529,'K')), NASAPolynomial(coeffs=[2.63578,0.0207854,-9.86623e-06,2.38086e-09,-2.67677e-13,-5616.79,11.8645], Tmin=(767.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.4465,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189585,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.813815825282033 [kcal/mol] +Sf298: 65.21573786872614 [cal/(mol-K)] +O 11.8048878 10.13483879 10.13483879 +N 13.01602675 10.90182693 10.90182693 +C 10.71522699 11.05324538 11.05324538 +H 10.51149412 11.56916486 11.56916486 +H 9.8580726 10.43816504 10.43816504 +H 10.91255468 11.7938347 11.7938347 +H 13.32470078 10.5098237 10.5098237 +H 13.68094121 10.55079143 10.55079143 +""", +) + + +entry( + index = 375, + label = "C=COC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29475,0.0739954,-0.00010096,7.37666e-08,-2.16267e-11,-17026.5,39.7127], Tmin=(298.15,'K'), Tmax=(817.052,'K')), NASAPolynomial(coeffs=[5.96887,0.0286428,-1.76959e-05,5.82653e-09,-8.38004e-13,-18540.2,-3.10691], Tmin=(817.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.48,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241334,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.75816761144606 [kcal/mol] +Sf298: 77.735777828185 [cal/(mol-K)] +O 13.2929585 11.898746 11.898746 +O 16.00131587 12.08317816 12.08317816 +C 12.06541134 11.49590737 11.49590737 +C 14.39016397 11.12715519 11.12715519 +C 10.9310736 12.07166848 12.07166848 +C 15.23566638 11.62726537 11.62726537 +H 12.12208636 10.69909006 10.69909006 +H 9.99700316 11.73639048 11.73639048 +H 10.91455562 12.87282963 12.87282963 +H 14.56215759 10.15804922 10.15804922 +""", +) + + +entry( + index = 376, + label = "NCC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0282,0.0503832,-6.81038e-05,5.20698e-08,-1.61267e-11,11540.6,33.1319], Tmin=(298.15,'K'), Tmax=(780.09,'K')), NASAPolynomial(coeffs=[3.80899,0.0204567,-1.05679e-05,2.90669e-09,-3.73387e-13,10629.8,6.41963], Tmin=(780.09,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(95.5109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018955,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.173238441703308 [kcal/mol] +Sf298: 67.55474113137066 [cal/(mol-K)] +N 10.61281447 10.8580305 10.8580305 +N 13.96299013 10.08702666 10.08702666 +C 11.8549186 11.64733652 11.64733652 +C 13.031881 10.77507859 10.77507859 +H 11.95128443 12.3940567 12.3940567 +H 11.8899346 12.19029487 12.19029487 +H 10.52202633 10.37478437 10.37478437 +H 9.81616715 11.48194784 11.48194784 +""", +) + + +entry( + index = 377, + label = "C=CC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.91061,0.0462784,-6.29178e-05,4.73169e-08,-1.43704e-11,15813.1,32.2479], Tmin=(298.15,'K'), Tmax=(792.466,'K')), NASAPolynomial(coeffs=[3.59333,0.018499,-1.03399e-05,3.0885e-09,-4.18618e-13,14940.7,6.97438], Tmin=(792.466,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(131.032,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163727,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.4449697523479 [kcal/mol] +Sf298: 65.07958350700606 [cal/(mol-K)] +N 10.71727312 10.02386143 10.02386143 +C 10.26552097 11.55462054 11.55462054 +C 10.3029817 11.1383839 11.1383839 +C 10.5262919 10.7029408 10.7029408 +H 10.01536011 12.58167449 12.58167449 +H 10.0870723 11.82373671 11.82373671 +H 10.54911295 10.11714287 10.11714287 +""", +) + + +entry( + index = 378, + label = "CCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63117,0.0620168,-6.2457e-05,3.77655e-08,-9.79482e-12,9298.89,40.8433], Tmin=(298.15,'K'), Tmax=(882.785,'K')), NASAPolynomial(coeffs=[1.86221,0.0371245,-2.01589e-05,5.8212e-09,-7.47953e-13,8329.04,15.0261], Tmin=(882.785,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(75.7311,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292974,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.844561095890157 [kcal/mol] +Sf298: 71.89282775793276 [cal/(mol-K)] +N 11.01025808 12.25611171 12.25611171 +N 10.15207725 11.10409253 11.10409253 +C 12.38916643 12.07923404 12.07923404 +C 13.25783728 11.05529121 11.05529121 +H 12.861321 13.06559307 13.06559307 +H 12.33171895 11.82195297 11.82195297 +H 12.8610349 10.0400526 10.0400526 +H 14.26840032 11.0407215 11.0407215 +H 13.33433025 11.31148228 11.31148228 +H 11.01927022 12.52574612 12.52574612 +H 9.7676758 11.09073593 11.09073593 +H 10.66818158 10.2328443 10.2328443 +""", +) + + +entry( + index = 379, + label = "NNOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27309,0.0628678,-9.7286e-05,7.77282e-08,-2.42741e-11,2414.16,34.1054], Tmin=(298.15,'K'), Tmax=(784.234,'K')), NASAPolynomial(coeffs=[6.73886,0.0169025,-9.36911e-06,2.9918e-09,-4.49655e-13,1000.66,-7.1818], Tmin=(784.234,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.7734,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189527,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.575017677707738 [kcal/mol] +Sf298: 71.95296393219657 [cal/(mol-K)] +O 12.73847241 11.85829805 11.85829805 +O 13.88874964 11.17005893 11.17005893 +N 11.66194546 12.14617053 12.14617053 +N 10.87534613 11.08650328 11.08650328 +H 11.84422854 12.83364034 12.83364034 +H 11.4876002 10.46277999 10.46277999 +H 10.51743205 10.57061396 10.57061396 +H 14.21721816 10.50794373 10.50794373 +""", +) + + +entry( + index = 380, + label = "C=C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28568,0.0798491,-9.68253e-05,6.45844e-08,-1.75998e-11,8034.04,43.8119], Tmin=(298.15,'K'), Tmax=(862.757,'K')), NASAPolynomial(coeffs=[4.87148,0.0373892,-2.29963e-05,7.52948e-09,-1.06528e-12,6454.13,0.986666], Tmin=(862.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(65.1431,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292971,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.012220070878726 [kcal/mol] +Sf298: 78.34920007492414 [cal/(mol-K)] +O 12.59031214 11.13184568 11.13184568 +C 11.97250065 12.21226738 12.21226738 +C 13.96544482 10.99085405 10.99085405 +C 10.6855158 12.46351439 12.46351439 +C 15.71253311 12.62942536 12.62942536 +C 14.81981213 11.83608477 11.83608477 +H 12.59769651 12.80066406 12.80066406 +H 10.20935614 13.29737416 13.29737416 +H 10.10063812 11.85115703 11.85115703 +H 14.27565942 10.04157358 10.04157358 +H 15.97447449 12.57036613 12.57036613 +H 16.2347512 13.38286835 13.38286835 +""", +) + + +entry( + index = 381, + label = "NNC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.10672,0.0510055,-6.85629e-05,5.17776e-08,-1.58407e-11,-14042.6,34.0152], Tmin=(298.15,'K'), Tmax=(787.825,'K')), NASAPolynomial(coeffs=[3.83299,0.0208466,-1.11385e-05,3.18224e-09,-4.19253e-13,-14978.5,6.77634], Tmin=(787.825,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-117.251,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.666468154024173 [kcal/mol] +Sf298: 68.74516706962612 [cal/(mol-K)] +O 12.58484816 9.98118493 9.98118493 +N 11.69734139 12.09250383 12.09250383 +N 10.33508003 11.71823152 11.71823152 +C 12.72413445 11.19441232 11.19441232 +H 11.88382018 13.07089541 13.07089541 +H 10.2787439 10.95674371 10.95674371 +H 10.06021606 11.31261652 11.31261652 +H 13.70696135 11.70286263 11.70286263 +""", +) + + +entry( + index = 382, + label = "C=C(C)CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.79716,0.0749849,-6.73944e-05,3.61098e-08,-8.47326e-12,-4074.06,46.5016], Tmin=(298.15,'K'), Tmax=(941.179,'K')), NASAPolynomial(coeffs=[1.06393,0.0500794,-2.77076e-05,8.00299e-09,-1.0086e-12,-5177.51,18.5796], Tmin=(941.179,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.1883,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370516,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.368293900062646 [kcal/mol] +Sf298: 77.15653509346448 [cal/(mol-K)] +C 12.90482715 11.8431136 11.8431136 +C 14.24906008 12.35626016 12.35626016 +C 11.24511404 13.39817362 13.39817362 +C 11.75433053 11.99681725 11.99681725 +C 11.22168961 10.94207436 10.94207436 +H 12.6707985 12.38818449 12.38818449 +H 13.01036331 10.78918427 10.78918427 +H 15.0449412 12.20233494 12.20233494 +H 14.21403283 13.42321113 13.42321113 +H 14.52011401 11.82343847 11.82343847 +H 12.03362313 14.05359885 14.05359885 +H 10.4184251 13.41525226 13.41525226 +H 10.89943379 13.84059993 13.84059993 +H 10.40356175 11.05011123 11.05011123 +H 11.5869493 9.93557997 9.93557997 +""", +) + + +entry( + index = 383, + label = "CCONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10995,0.0739555,-8.10988e-05,5.18438e-08,-1.39233e-11,106.021,43.7479], Tmin=(298.15,'K'), Tmax=(864.78,'K')), NASAPolynomial(coeffs=[3.17329,0.0402698,-2.26741e-05,6.80709e-09,-9.04581e-13,-1153.76,9.66811], Tmin=(864.78,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.794778,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00318812,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.0708439131776815 [kcal/mol] +Sf298: 77.9002000553481 [cal/(mol-K)] +O 13.04554493 11.11572634 11.11572634 +N 14.3526677 10.6335702 10.6335702 +N 15.3024013 11.66872029 11.66872029 +C 12.07124119 11.18742774 11.18742774 +C 10.78015723 11.70104911 11.70104911 +H 11.93192158 10.19344629 10.19344629 +H 12.42287157 11.864601 11.864601 +H 10.00454949 11.77275892 11.77275892 +H 10.92391855 12.6904664 12.6904664 +H 10.43039378 11.02477873 11.02477873 +H 14.63496193 10.01256179 10.01256179 +H 15.12557652 12.26537899 12.26537899 +H 15.25273645 12.23549782 12.23549782 +""", +) + + +entry( + index = 384, + label = "C=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72521,0.0440965,-5.78557e-05,4.34286e-08,-1.3403e-11,-9611.21,32.4235], Tmin=(298.15,'K'), Tmax=(774.527,'K')), NASAPolynomial(coeffs=[2.95411,0.0199303,-1.10536e-05,3.14401e-09,-3.9995e-13,-10336.1,11.0441], Tmin=(774.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.2668,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00163743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.08677669136492 [kcal/mol] +Sf298: 66.61769425697331 [cal/(mol-K)] +O 10.0322424 11.10205731 11.10205731 +N 12.33795516 11.13098579 11.13098579 +C 13.25124053 10.65831577 10.65831577 +C 11.00856247 10.7314264 10.7314264 +H 14.28946262 10.91442525 10.91442525 +H 13.0450863 10.0011349 10.0011349 +H 10.93829984 10.04719483 10.04719483 +""", +) + + +entry( + index = 385, + label = "CNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13586,0.0611108,-7.14364e-05,4.76827e-08,-1.32448e-11,-30519.5,39.2533], Tmin=(298.15,'K'), Tmax=(841.808,'K')), NASAPolynomial(coeffs=[3.13653,0.0313085,-1.83359e-05,5.63282e-09,-7.57702e-13,-31575.6,10.0724], Tmin=(841.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.898,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241277,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.19110647961216 [kcal/mol] +Sf298: 73.17214859287373 [cal/(mol-K)] +O 13.10325037 11.65971845 11.65971845 +O 14.35841839 10.06048933 10.06048933 +N 11.97481302 10.70022217 10.70022217 +C 10.8285674 11.39433577 11.39433577 +C 14.23283907 11.15790929 11.15790929 +H 10.54525271 12.23274067 12.23274067 +H 11.00233111 11.74940866 11.74940866 +H 10.00932981 10.67150316 10.67150316 +H 12.28684901 9.95458044 9.95458044 +H 15.02132737 11.91573446 11.91573446 +""", +) + + +entry( + index = 386, + label = "O=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72871,0.0523458,-7.65555e-05,6.02358e-08,-1.89914e-11,-65705.7,33.4007], Tmin=(298.15,'K'), Tmax=(766.461,'K')), NASAPolynomial(coeffs=[4.66431,0.0189825,-1.12628e-05,3.44511e-09,-4.6803e-13,-66685.7,4.25835], Tmin=(766.461,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-546.443,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163766,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.09943364103148 [kcal/mol] +Sf298: 72.02790400468942 [cal/(mol-K)] +O 12.17472174 10.12703837 10.12703837 +O 10.74470816 11.947544 11.947544 +O 13.60081077 11.96071705 11.96071705 +C 10.93960432 10.7803257 10.7803257 +C 13.40967282 10.79132363 10.79132363 +H 10.1713742 10.00018185 10.00018185 +H 14.1773318 10.01590087 10.01590087 +""", +) + + +entry( + index = 387, + label = "CCC(=O)NN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29242,0.0842809,-9.90111e-05,6.71487e-08,-1.89159e-11,-18224.2,45.0793], Tmin=(298.15,'K'), Tmax=(835.42,'K')), NASAPolynomial(coeffs=[4.46218,0.0423648,-2.37525e-05,7.09376e-09,-9.44914e-13,-19687,4.41743], Tmin=(835.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.072,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344633,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.810740566911726 [kcal/mol] +Sf298: 83.26276887016 [cal/(mol-K)] +O 13.16783129 12.400397 12.400397 +N 14.48471251 11.26224314 11.26224314 +N 15.70517535 11.74004262 11.74004262 +C 12.07748895 10.87193861 10.87193861 +C 10.84812119 11.77625083 11.77625083 +C 13.27709539 11.60435565 11.60435565 +H 12.33566957 10.43610387 10.43610387 +H 11.85121961 10.03465386 10.03465386 +H 10.58736248 12.20399391 12.20399391 +H 11.03939428 12.60061252 12.60061252 +H 9.99601376 11.20622359 11.20622359 +H 14.49808288 10.5201488 10.5201488 +H 16.26529006 12.12140723 12.12140723 +H 16.21889499 10.98317423 10.98317423 +""", +) + + +entry( + index = 388, + label = "C=C(C)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97731,0.0848158,-9.34663e-05,5.80928e-08,-1.50149e-11,-42157.4,46.7863], Tmin=(298.15,'K'), Tmax=(894.382,'K')), NASAPolynomial(coeffs=[3.87034,0.0452451,-2.70996e-05,8.62251e-09,-1.18655e-12,-43740,5.08933], Tmin=(894.382,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-352.682,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344725,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.66404878206286 [kcal/mol] +Sf298: 79.56379427786382 [cal/(mol-K)] +O 12.64029662 11.1551535 11.1551535 +O 14.62182417 11.57477717 11.57477717 +C 10.51932239 12.16314062 12.16314062 +C 13.81532924 10.60395243 10.60395243 +C 11.58454807 11.52730852 11.52730852 +C 11.50471169 11.3547462 11.3547462 +H 13.52592833 9.80101673 9.80101673 +H 14.39932451 10.21154277 10.21154277 +H 9.66185412 12.45606867 12.45606867 +H 10.19026133 11.467313 11.467313 +H 10.91799598 13.04603625 13.04603625 +H 10.61546936 11.68110983 11.68110983 +H 12.2720101 10.88323021 10.88323021 +H 14.17283343 11.89141545 11.89141545 +""", +) + + +entry( + index = 389, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.817805,0.0297049,-3.01055e-05,1.78075e-08,-4.46197e-12,-10484,10.8511], Tmin=(298.15,'K'), Tmax=(903.517,'K')), NASAPolynomial(coeffs=[1.87096,0.0178016,-1.03443e-05,3.22688e-09,-4.27642e-13,-10969.9,-1.84789], Tmin=(903.517,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88,'kJ/mol'), Cp0=(8.31782,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.15934867750834 [kcal/mol] +Sf298: 27.53392819167436 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01174709 1.64325364 12.6311487 +Pt 2.83261577 1.63405504 12.58956418 +Pt 5.68595547 1.64560137 12.63281281 +Pt 1.4169619 4.08623934 12.59945995 +Pt 4.25010594 4.08765286 12.59726912 +Pt 7.08056425 4.06844439 12.63379885 +Pt 2.83357849 6.54045822 12.59812795 +Pt 5.66531891 6.53885296 12.59053678 +Pt 8.49645568 6.54054618 12.59019903 +Pt 0.00718838 -0.00377767 14.92202055 +Pt 2.83656192 -0.00010949 14.92148717 +Pt 5.66621034 -0.0047097 14.92277139 +Pt 1.41896374 2.44967725 14.9244276 +Pt 4.24970313 2.45164171 14.91322556 +Pt 7.08828101 2.45177999 15.16900753 +Pt 2.83559742 4.90281028 14.9242454 +Pt 5.66690495 4.90708412 14.9245162 +Pt 8.49864812 4.90765217 14.92153304 +N 5.8621989 2.42123221 17.91360756 +C 7.12250899 2.46034465 17.33306242 +H 7.6489907 3.38663719 17.55153867 +H 7.70802478 1.57127447 17.55501865 +H 5.28499699 3.24673767 17.81320717 +H 5.33626807 1.56211829 17.8115384 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 390, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.639315,0.014324,-2.34601e-05,1.78944e-08,-5.24004e-12,5286.14,1.34938], Tmin=(298.15,'K'), Tmax=(829.478,'K')), NASAPolynomial(coeffs=[1.75194,0.00279292,-2.60837e-06,1.13592e-09,-1.8927e-13,4889.43,-9.74004], Tmin=(829.478,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.784,'kJ/mol'), Cp0=(3.2664e-24,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.043915739365957 [kcal/mol] +Sf298: 2.149210046567387 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01121557 1.6419455 12.62650338 +Pt 2.84382839 1.64185314 12.62604419 +Pt 5.66336409 1.64243247 12.61174103 +Pt 1.41647571 4.08215251 12.58944369 +Pt 4.25407254 4.08341426 12.611746 +Pt 7.07305774 4.08366013 12.61181495 +Pt 2.83625466 6.54138205 12.58881846 +Pt 5.66325695 6.52517392 12.62645058 +Pt 8.49036353 6.54147728 12.58938909 +Pt 0.00198032 0.00118417 14.93880447 +Pt 2.83160744 0.00128294 14.93859272 +Pt 5.66388028 -0.03283754 14.90171646 +Pt 1.41689713 2.45157014 14.93864379 +Pt 4.17997489 2.41330181 15.0339794 +Pt 7.14719897 2.41320213 15.03538744 +Pt 2.80350468 4.92148777 14.90177857 +Pt 5.66346878 4.98296032 15.03541175 +Pt 8.52325056 4.92094845 14.90224697 +N 5.66346369 3.26988755 15.98068375 +""", +) + + +entry( + index = 391, + label = "COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56421,0.0606184,-7.98807e-05,5.86495e-08,-1.7555e-11,-41985.5,36.6143], Tmin=(298.15,'K'), Tmax=(797.48,'K')), NASAPolynomial(coeffs=[4.28347,0.0262731,-1.5282e-05,4.64906e-09,-6.272e-13,-43077.8,5.12759], Tmin=(797.48,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-349.731,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021545,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.79059724007621 [kcal/mol] +Sf298: 73.53844142969407 [cal/(mol-K)] +O 11.97576229 10.50689891 10.50689891 +O 12.91128005 11.66296964 11.66296964 +O 14.58841602 10.22820985 10.22820985 +C 10.6827056 11.10841372 11.10841372 +C 14.18630733 11.29631181 11.29631181 +H 10.59428603 11.74511355 11.74511355 +H 10.43970409 11.66793171 11.66793171 +H 10.01873837 10.2463157 10.2463157 +H 14.78425133 12.20816825 12.20816825 +""", +) + + +entry( + index = 392, + label = "ONC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98472,0.0498376,-7.09105e-05,5.41677e-08,-1.65131e-11,-29856.3,32.818], Tmin=(298.15,'K'), Tmax=(793.057,'K')), NASAPolynomial(coeffs=[4.36835,0.0177959,-1.03096e-05,3.22773e-09,-4.55876e-13,-30864.1,3.64081], Tmin=(793.057,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.649,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.15477121357587 [kcal/mol] +Sf298: 66.88781818851302 [cal/(mol-K)] +O 13.2528595 10.93409973 10.93409973 +O 10.73925722 10.17257825 10.17257825 +N 12.20410013 11.86326785 11.86326785 +C 10.9509891 11.36693697 11.36693697 +H 12.38525515 12.71372902 12.71372902 +H 10.17955441 12.15180593 12.15180593 +H 12.78013775 10.08465371 10.08465371 +""", +) + + +entry( + index = 393, + label = "C=C(C)CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.93688,0.0899187,-7.8349e-05,4.02992e-08,-9.08988e-12,-6203.33,52.5893], Tmin=(298.15,'K'), Tmax=(969.051,'K')), NASAPolynomial(coeffs=[0.987177,0.0613371,-3.41062e-05,9.86112e-09,-1.2371e-12,-7545.24,19.4027], Tmin=(969.051,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.5361,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00448131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.13299724933973 [kcal/mol] +Sf298: 84.29907647708937 [cal/(mol-K)] +C 14.15108459 11.89462294 11.89462294 +C 13.03377756 11.94013417 11.94013417 +C 15.39453494 11.14545442 11.14545442 +C 10.93544244 11.88311077 11.88311077 +C 11.76954121 12.62622466 12.62622466 +C 11.40446366 13.8262292 13.8262292 +H 13.77963307 11.41781906 11.41781906 +H 14.41522344 12.92277558 12.92277558 +H 13.41644098 12.4435758 12.4435758 +H 12.79325625 10.90933662 10.90933662 +H 15.16310001 10.09766935 10.09766935 +H 16.18636228 11.16494487 11.16494487 +H 15.79263187 11.58974025 11.58974025 +H 10.03852779 12.44031939 12.44031939 +H 10.62808223 10.90965108 10.90965108 +H 11.49794335 11.6798947 11.6798947 +H 11.99968675 14.35132176 14.35132176 +H 10.50091436 14.3205189 14.3205189 +""", +) + + +entry( + index = 394, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.865828,0.0134032,-1.9405e-05,1.31035e-08,-3.40099e-12,6907.11,2.58491], Tmin=(298.15,'K'), Tmax=(927.889,'K')), NASAPolynomial(coeffs=[1.50371,0.00319078,-2.89946e-06,1.24736e-09,-2.07308e-13,6467.28,-8.66992], Tmin=(927.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.0201,'kJ/mol'), Cp0=(2.46946e-20,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.103763441235255 [kcal/mol] +Sf298: 1.7758460232836712 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01322368 1.64232827 12.62297727 +Pt 2.84449868 1.64234897 12.62299364 +Pt 5.66248728 1.64675823 12.62833493 +Pt 1.41566748 4.08463552 12.58609994 +Pt 4.25732926 4.08047667 12.62833158 +Pt 7.06768232 4.08049028 12.62831058 +Pt 2.83287683 6.53940595 12.58617338 +Pt 5.66250551 6.5231876 12.62303889 +Pt 8.49215116 6.53943048 12.58618606 +Pt -0.00524467 -0.00303511 14.92673619 +Pt 2.83650383 -0.0030123 14.92676411 +Pt 5.6625051 -0.03361767 14.90441994 +Pt 1.4156291 2.45809232 14.92671451 +Pt 4.13750231 2.38886815 15.06736667 +Pt 7.18749339 2.38886969 15.06734572 +Pt 2.8021231 4.92061902 14.90432598 +Pt 5.66251172 5.03006955 15.06730147 +Pt 8.5228934 4.92062882 14.90433357 +C 5.6625251 3.26924668 15.79580622 +""", +) + + +entry( + index = 395, + label = "ONCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17648,0.0713219,-7.867e-05,4.90995e-08,-1.27402e-11,437.278,43.627], Tmin=(298.15,'K'), Tmax=(892.405,'K')), NASAPolynomial(coeffs=[3.28258,0.0378877,-2.24709e-05,7.11544e-09,-9.78453e-13,-893.995,8.49057], Tmin=(892.405,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(1.82382,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.4902761939368645 [kcal/mol] +Sf298: 75.51782452578493 [cal/(mol-K)] +O 15.42273399 11.12676376 11.12676376 +N 14.17588313 10.53320302 10.53320302 +C 13.34904781 11.64127579 11.64127579 +C 12.01696342 11.09785806 11.09785806 +C 10.84569448 11.49686396 11.49686396 +H 13.22358203 12.44758297 12.44758297 +H 13.884269 12.05158654 12.05158654 +H 12.04760478 10.32831168 10.32831168 +H 13.73221637 10.20069144 10.20069144 +H 10.78493912 12.25880592 12.25880592 +H 9.90923854 11.08556327 11.08556327 +H 16.09320329 10.65253512 10.65253512 +""", +) + + +entry( + index = 396, + label = "ON=C(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52431,0.0723065,-8.68955e-05,6.03753e-08,-1.73803e-11,-11690.3,40.2616], Tmin=(298.15,'K'), Tmax=(821.637,'K')), NASAPolynomial(coeffs=[4.05082,0.0354277,-1.95677e-05,5.74554e-09,-7.5778e-13,-12935.1,5.20428], Tmin=(821.637,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-98.383,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.240952780920523 [kcal/mol] +Sf298: 76.25035103839599 [cal/(mol-K)] +O 13.91481076 13.17046822 13.17046822 +N 12.47863445 13.22584601 13.22584601 +C 12.7350363 10.88324874 10.88324874 +C 10.45119449 12.04688519 12.04688519 +C 11.95283347 12.10507296 12.10507296 +H 12.08959012 10.00762874 10.00762874 +H 13.20639044 11.03527649 11.03527649 +H 13.54177313 10.69219109 10.69219109 +H 10.11194596 11.26403277 11.26403277 +H 10.02930089 13.00108443 13.00108443 +H 10.06818426 11.79150741 11.79150741 +H 14.14990467 14.05145785 14.05145785 +""", +) + + +entry( + index = 397, + label = "OCC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67638,0.0484833,-7.10127e-05,5.66775e-08,-1.8042e-11,-10267.2,31.7269], Tmin=(298.15,'K'), Tmax=(764.954,'K')), NASAPolynomial(coeffs=[4.39048,0.0167592,-8.80461e-06,2.46227e-09,-3.2352e-13,-11195.4,4.08337], Tmin=(764.954,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.5513,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163723,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.15745555394739 [kcal/mol] +Sf298: 67.4372593152093 [cal/(mol-K)] +O 10.7663782 11.08965273 11.08965273 +N 13.69111155 9.90273501 9.90273501 +C 11.24398 10.84520465 10.84520465 +C 12.60864872 10.3193871 10.3193871 +H 11.27006217 11.76655942 11.76655942 +H 10.62089803 10.11230497 10.11230497 +H 9.88802593 11.48752782 11.48752782 +""", +) + + +entry( + index = 398, + label = "O=C=CC#N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08355,0.0512938,-8.65958e-05,7.44863e-08,-2.49555e-11,-444.247,29.1233], Tmin=(298.15,'K'), Tmax=(735.106,'K')), NASAPolynomial(coeffs=[6.13139,0.0120354,-6.49012e-06,1.84026e-09,-2.5012e-13,-1505.02,-3.4644], Tmin=(735.106,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.30596,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.7520116641391912 [kcal/mol] +Sf298: 69.54949790435258 [cal/(mol-K)] +O 10.01664154 11.7875345 11.7875345 +N 13.96627402 10.00765955 10.00765955 +C 12.50611661 11.84459386 11.84459386 +C 13.29554512 10.83352628 10.83352628 +C 11.17889889 11.80253659 11.80253659 +H 12.96121676 12.6761266 12.6761266 +""", +) + + +entry( + index = 399, + label = "1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.349812,0.0193787,-1.4807e-05,6.54213e-09,-1.29386e-12,-4299.52,6.22572], Tmin=(298.15,'K'), Tmax=(964.782,'K')), NASAPolynomial(coeffs=[1.12217,0.0161764,-9.82797e-06,3.10147e-09,-4.02266e-13,-4448.54,2.52728], Tmin=(964.782,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.883,'kJ/mol'), Cp0=(8.32616,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.862111044944287 [kcal/mol] +Sf298: 26.611030798779144 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0169559 1.65055025 12.63474229 +Pt 2.82563616 1.63742464 12.5824925 +Pt 5.67435549 1.65145013 12.63393813 +Pt 1.41350149 4.09499451 12.60013861 +Pt 4.24185529 4.09638461 12.59655768 +Pt 7.07581963 4.07114515 12.64309008 +Pt 2.82918908 6.54488248 12.59741093 +Pt 5.6621082 6.54520066 12.58610333 +Pt 8.48773228 6.54439147 12.58550864 +Pt 0.00664702 -0.00421983 14.91807586 +Pt 2.82490039 0.01791388 14.93109441 +Pt 5.64303602 -0.00619907 14.9128966 +Pt 1.43290942 2.46965292 14.92126612 +Pt 4.20878028 2.47012132 14.90966493 +Pt 7.06478556 2.47355799 15.06793177 +Pt 2.8234165 4.9214094 14.93855505 +Pt 5.64159179 4.94368414 14.91887364 +Pt 8.50039354 4.94299809 14.92397456 +N 7.11983439 2.43974559 17.12992967 +C 6.18852282 2.28699193 17.99562993 +H 6.41644418 2.29113185 19.05935237 +H 5.16422434 2.15408302 17.66568931 +H 8.05768659 2.55779091 17.51016473 + + The two lowest frequencies, 0.0 and 28.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 400, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 401, + label = "N=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2915,0.039573,-6.39895e-05,5.24086e-08,-1.66493e-11,10127.8,27.4374], Tmin=(298.15,'K'), Tmax=(774.573,'K')), NASAPolynomial(coeffs=[4.61301,0.00908052,-4.93769e-06,1.58198e-09,-2.4412e-13,9213.17,0.459952], Tmin=(774.573,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.1423,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.921145208575748 [kcal/mol] +Sf298: 58.54426230325842 [cal/(mol-K)] +N 13.0378392 10.36359389 10.36359389 +N 10.61424055 10.04030332 10.04030332 +C 11.81912497 10.2690425 10.2690425 +H 13.61929636 10.30581209 10.30581209 +H 9.95515176 10.80261434 10.80261434 +""", +) + + +entry( + index = 402, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0778834,0.034568,-2.29065e-05,8.10686e-09,-1.20944e-12,-36324,8.25209], Tmin=(298.15,'K'), Tmax=(1186.4,'K')), NASAPolynomial(coeffs=[1.76224,0.0292522,-1.66448e-05,4.84628e-09,-5.76737e-13,-36749.2,-0.269566], Tmin=(1186.4,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-302.144,'kJ/mol'), Cp0=(8.31552,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.45787313698662 [kcal/mol] +Sf298: 35.86725666590263 [cal/(mol-K)] +45 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01306461 1.63073464 12.61175095 +Pt 2.82368863 1.62608362 12.58980092 +Pt 5.66522379 1.63214963 12.60904337 +Pt 1.41051312 4.08049197 12.59893558 +Pt 4.2397515 4.08133215 12.59627679 +Pt 7.07295563 4.07642807 12.60564588 +Pt 2.82634182 6.53136034 12.6002202 +Pt 5.65726412 6.53503855 12.59164944 +Pt 8.48705996 6.53593901 12.58998122 +Pt -0.00654435 -0.02771413 14.928709 +Pt 2.81823094 -0.01550057 14.92880015 +Pt 5.64463843 -0.02725009 14.9224175 +Pt 1.41465602 2.43863373 14.92306621 +Pt 4.21866524 2.43931664 14.91175419 +Pt 7.06804437 2.42573254 14.95664276 +Pt 2.81812286 4.88914805 14.93561014 +Pt 5.64289651 4.89914195 14.9176122 +Pt 8.48902258 4.90094176 14.91855744 +O 7.1115048 2.72336221 17.46032562 +C 5.93764562 2.34643419 18.2404492 +C 5.87924166 3.10786898 19.5522796 +H 5.03401366 2.52187409 17.64412107 +H 6.04228625 1.27098006 18.39197412 +H 5.79040583 4.18396124 19.37341338 +H 5.00077561 2.79633142 20.12339916 +H 6.76975675 2.92649848 20.15650527 +H 7.13851544 3.69364309 17.40689303 + + The two lowest frequencies, 0.0 and 57.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 403, + label = "CCC(=O)N=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92381,0.073717,-9.84937e-05,7.41498e-08,-2.27678e-11,-16224.6,39.2514], Tmin=(298.15,'K'), Tmax=(780.933,'K')), NASAPolynomial(coeffs=[5.29709,0.0316102,-1.7618e-05,5.10983e-09,-6.66698e-13,-17508.6,1.62285], Tmin=(780.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-135.517,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00267163,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.92583145600773 [kcal/mol] +Sf298: 81.07361696615826 [cal/(mol-K)] +O 13.63391076 10.75013724 10.75013724 +O 14.83555635 12.33818196 12.33818196 +N 13.70964977 12.06818404 12.06818404 +C 11.61516327 10.7090025 10.7090025 +C 10.66869527 11.89673883 11.89673883 +C 13.01543895 11.06555505 11.06555505 +H 11.30449858 9.82491188 9.82491188 +H 11.60703312 10.47786814 10.47786814 +H 10.66305786 12.14311812 12.14311812 +H 9.65360192 11.63436747 11.63436747 +H 10.97102821 12.78303773 12.78303773 +""", +) + + +entry( + index = 404, + label = "CC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92087,0.0697154,-9.3052e-05,6.85501e-08,-2.05182e-11,-72127.5,39.0933], Tmin=(298.15,'K'), Tmax=(798.191,'K')), NASAPolynomial(coeffs=[5.10952,0.029473,-1.74272e-05,5.38741e-09,-7.35358e-13,-73409.5,2.16133], Tmin=(798.191,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-600.415,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00241268,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -140.29224757264328 [kcal/mol] +Sf298: 78.8137489015839 [cal/(mol-K)] +O 12.90317587 12.00140095 12.00140095 +O 12.14008268 9.85490039 9.85490039 +O 14.58195462 10.77723148 10.77723148 +C 10.57743621 11.56371261 11.56371261 +C 11.90233028 10.98094369 10.98094369 +C 14.21249769 11.71314652 11.71314652 +H 10.61487385 11.85072037 11.85072037 +H 9.79510815 10.82461635 10.82461635 +H 10.37264647 12.46747492 12.46747492 +H 14.84650836 12.52797076 12.52797076 +""", +) + + +entry( + index = 405, + label = "CC(C)=C(C)C", + molecule = """ +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.10032,0.0919233,-9.01678e-05,5.48637e-08,-1.46467e-11,-7082.22,49.7674], Tmin=(298.15,'K'), Tmax=(851.896,'K')), NASAPolynomial(coeffs=[2.0628,0.0582837,-3.09256e-05,8.49465e-09,-1.03669e-12,-8302.46,16.359], Tmin=(851.896,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.9834,'kJ/mol'), Cp0=(0.000344935,'J/(mol*K)'), CpInf=(0.00448257,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.362580846614827 [kcal/mol] +Sf298: 88.53999711358594 [cal/(mol-K)] +C 13.93553522 13.30751782 13.30751782 +C 13.64077062 10.98286193 10.98286193 +C 10.85973056 10.85905481 10.85905481 +C 11.16306275 13.14579134 13.14579134 +C 13.01819869 12.10948143 12.10948143 +C 11.78502211 12.04791943 12.04791943 +H 14.29108181 13.58720784 13.58720784 +H 13.47655013 14.18799807 14.18799807 +H 14.82964688 13.06299826 13.06299826 +H 13.69296743 11.24183984 11.24183984 +H 13.11681553 10.03454132 10.03454132 +H 14.67319621 10.81958981 10.81958981 +H 10.78388612 10.30528003 10.30528003 +H 9.84599038 11.20107789 11.20107789 +H 11.15438949 10.15799533 10.15799533 +H 11.82658715 13.98093257 13.98093257 +H 10.83208476 12.74285912 12.74285912 +H 10.265784 13.54050007 13.54050007 +""", +) + + +entry( + index = 406, + label = "COCON=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84315,0.0746325,-8.71502e-05,5.79752e-08,-1.60503e-11,-14989.1,43.8704], Tmin=(298.15,'K'), Tmax=(843.681,'K')), NASAPolynomial(coeffs=[3.81424,0.0383308,-2.26136e-05,6.98327e-09,-9.41514e-13,-16281.3,8.22893], Tmin=(843.681,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.038,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00293041,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.792660551656333 [kcal/mol] +Sf298: 81.13018354104473 [cal/(mol-K)] +O 11.21460612 11.75821175 11.75821175 +O 13.46752565 12.28277461 12.28277461 +N 14.3828945 11.33903658 11.33903658 +N 15.30622919 11.17247609 11.17247609 +C 12.34948649 12.46955485 12.46955485 +C 11.26456127 10.34581182 10.34581182 +H 12.68280594 12.20469319 12.20469319 +H 12.09627753 13.52458547 13.52458547 +H 10.27857443 9.95948592 9.95948592 +H 12.01724109 9.85472169 9.85472169 +H 11.48152737 10.14875564 10.14875564 +H 15.92789808 10.49145667 10.49145667 +""", +) + + +entry( + index = 407, + label = "CCC=NC", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12061,0.0692939,-6.33528e-05,3.54875e-08,-8.82932e-12,273.483,44.2871], Tmin=(298.15,'K'), Tmax=(891.515,'K')), NASAPolynomial(coeffs=[0.897837,0.0467719,-2.54496e-05,7.13687e-09,-8.77255e-13,-621.101,20.6535], Tmin=(891.515,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.43039,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.2377487059159216 [kcal/mol] +Sf298: 77.38947154676882 [cal/(mol-K)] +N 11.93963924 12.00502651 12.00502651 +C 14.02520149 10.7147762 10.7147762 +C 14.8422043 11.99319728 11.99319728 +C 10.48332005 12.01295835 12.01295835 +C 12.53011282 10.88120358 10.88120358 +H 14.28104306 9.98727841 9.98727841 +H 14.28395281 10.21140173 10.21140173 +H 15.90910194 11.76542567 11.76542567 +H 14.61249639 12.47832602 12.47832602 +H 14.62181796 12.70857472 12.70857472 +H 10.03558628 11.00783711 11.00783711 +H 10.12852005 12.52963276 12.52963276 +H 10.12726767 12.58474865 12.58474865 +H 11.9577481 9.93704535 9.93704535 +""", +) + + +entry( + index = 408, + label = "CC(C)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.82788,0.0916015,-8.32564e-05,4.49959e-08,-1.06236e-11,-33963.6,52.1269], Tmin=(298.15,'K'), Tmax=(937.885,'K')), NASAPolynomial(coeffs=[1.42569,0.0606593,-3.37589e-05,9.80484e-09,-1.24124e-12,-35323.9,17.5993], Tmin=(937.885,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-285.185,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00448062,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.1544143291459 [kcal/mol] +Sf298: 85.25390895781572 [cal/(mol-K)] +O 15.74033248 10.83930856 10.83930856 +C 12.0590549 11.74120763 11.74120763 +C 13.35323152 10.99980823 10.99980823 +C 14.63073164 11.56636666 11.56636666 +C 10.87493774 11.17729768 11.17729768 +C 11.75927485 11.69058005 11.69058005 +H 12.18015992 12.79642 12.79642 +H 13.26804947 9.94374132 9.94374132 +H 13.46629887 11.02477886 11.02477886 +H 14.71726546 12.63750191 12.63750191 +H 14.62937254 11.45410496 11.45410496 +H 9.95374124 11.72143796 11.72143796 +H 11.05076173 11.24391509 11.24391509 +H 10.70755547 10.12419844 10.12419844 +H 12.53901989 12.17116162 12.17116162 +H 11.66786266 10.65417183 10.65417183 +H 10.81738605 12.19777641 12.19777641 +H 16.55162816 11.14885972 11.14885972 +""", +) + + +entry( + index = 409, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.539994,0.025676,-2.87476e-05,1.68146e-08,-4.02594e-12,-23120.4,9.0811], Tmin=(298.15,'K'), Tmax=(936.875,'K')), NASAPolynomial(coeffs=[2.15338,0.0141763,-1.03352e-05,3.71223e-09,-5.29548e-13,-23625.1,-3.73718], Tmin=(936.875,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-192.926,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.44108894621288 [kcal/mol] +Sf298: 24.880020908927115 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01692709 1.63963409 12.61542594 +Pt 2.83867057 1.64025099 12.62040552 +Pt 5.65928137 1.63889711 12.6214578 +Pt 1.41243021 4.08328408 12.59335595 +Pt 4.2491067 4.08111641 12.62499254 +Pt 7.06946313 4.08139207 12.62236315 +Pt 2.82887963 6.53689266 12.59301713 +Pt 5.65715897 6.52022481 12.62106925 +Pt 8.48608784 6.53930981 12.59330493 +Pt -0.01213322 0.00163969 14.92654289 +Pt 2.82002714 -0.00011174 14.92914745 +Pt 5.65338111 -0.03198515 14.91730146 +Pt 1.4030262 2.45190872 14.92660747 +Pt 4.1985279 2.42439291 15.04966771 +Pt 7.10431421 2.43192908 15.05546642 +Pt 2.79917599 4.91611636 14.92178714 +Pt 5.65690045 4.95048216 15.05989 +Pt 8.51152933 4.91871142 14.91782431 +O 6.37942949 2.71474757 18.3736233 +C 5.56241805 3.26888569 17.66352007 +C 5.65154976 3.26773893 16.16466539 +H 4.68896902 3.81532423 18.06800667 + + The two lowest frequencies, 48.0 and 97.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 410, + label = "C=C=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1692,0.0592922,-8.66869e-05,6.77996e-08,-2.10996e-11,29299.8,33.6191], Tmin=(298.15,'K'), Tmax=(779.712,'K')), NASAPolynomial(coeffs=[5.45003,0.0202075,-1.15015e-05,3.51931e-09,-4.90791e-13,28111.6,-1.2439], Tmin=(779.712,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(243.291,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189561,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.89831475004351 [kcal/mol] +Sf298: 70.81894562056368 [cal/(mol-K)] +N 10.81411644 9.93776399 9.93776399 +C 11.83323714 11.92947644 11.92947644 +C 10.69301189 13.10215411 13.10215411 +C 11.25089932 12.50795186 12.50795186 +C 11.25537667 10.83177026 10.83177026 +H 12.79892264 12.28264072 12.28264072 +H 10.02746134 13.94739544 13.94739544 +H 10.86591839 12.77056419 12.77056419 +""", +) + + +entry( + index = 411, + label = "CC=CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16526,0.0728801,-7.82787e-05,4.9048e-08,-1.29426e-11,15086.2,43.1192], Tmin=(298.15,'K'), Tmax=(876.645,'K')), NASAPolynomial(coeffs=[2.93531,0.0404775,-2.2829e-05,6.87491e-09,-9.14322e-13,13841.4,9.79874], Tmin=(876.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(123.674,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318766,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.75127054970377 [kcal/mol] +Sf298: 75.59143663818045 [cal/(mol-K)] +N 10.82241111 11.53908917 11.53908917 +N 10.0639102 11.12080328 11.12080328 +C 14.52438781 11.30645769 11.30645769 +C 13.0236279 11.31858169 11.31858169 +C 12.21680841 11.44533055 11.44533055 +H 14.86269014 11.37308364 11.37308364 +H 14.97036858 12.1429793 12.1429793 +H 14.94646748 10.39110528 10.39110528 +H 12.59718995 11.24402694 11.24402694 +H 10.38996346 11.20935046 11.20935046 +H 12.64121038 11.54437816 11.54437816 +H 10.08453042 11.87267352 11.87267352 +H 10.51690207 10.31312714 10.31312714 +""", +) + + +entry( + index = 412, + label = "1Ou0p2c0{3,D}{6,vdW}2Ou0p2c0{3,S}{5,S}3Cu0p0c0{1,D}{2,S}{4,S}4Hu0p0c0{3,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,vdW} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13718,0.0227238,-2.24504e-05,1.27258e-08,-3.13701e-12,-55258.4,4.40482], Tmin=(298.15,'K'), Tmax=(856.833,'K')), NASAPolynomial(coeffs=[2.54438,0.0161547,-1.09505e-05,3.77843e-09,-5.26481e-13,-55499.6,-2.16671], Tmin=(856.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-458.956,'kJ/mol'), Cp0=(8.36288,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -107.47805696721065 [kcal/mol] +Sf298: 33.31431192445285 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -8.645e-05 1.63703281 12.60007894 +Pt 2.83381351 1.63376695 12.59273363 +Pt 5.66900649 1.63906972 12.60696619 +Pt 1.4181587 4.08879073 12.59829613 +Pt 4.24763732 4.08877584 12.59925788 +Pt 7.0796 4.08588232 12.60064541 +Pt 2.83275664 6.53883416 12.599255 +Pt 5.66588991 6.54045829 12.59472903 +Pt 8.49389622 6.54178976 12.59307628 +Pt 0.00723532 -0.00528497 14.92119985 +Pt 2.83599539 0.00369226 14.93029514 +Pt 5.66419411 -0.00431343 14.92396472 +Pt 1.43251807 2.45609431 14.91679424 +Pt 4.24276244 2.45739371 14.92280011 +Pt 7.08908992 2.45873333 14.93277801 +Pt 2.83614323 4.90797621 14.9342862 +Pt 5.66097061 4.91389505 14.92197356 +Pt 8.50448686 4.91801146 14.91771843 +O 6.40155353 2.12121202 19.58303606 +O 7.32768181 2.5669156 17.56461634 +C 6.40751969 2.14055833 18.23876342 +H 5.47722127 1.72422864 17.83910323 +H 7.24405106 2.4983887 19.89713651 + + The two lowest frequencies, 7.0 and 50.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 413, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.662375,0.034917,-6.19604e-05,5.4124e-08,-1.81875e-11,-18271.3,25.772], Tmin=(298.15,'K'), Tmax=(736.766,'K')), NASAPolynomial(coeffs=[4.65699,0.0060388,-3.16935e-06,9.29083e-10,-1.38265e-13,-19055.2,1.73384], Tmin=(736.766,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.58,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.51128725994018 [kcal/mol] +Sf298: 59.8030557335596 [cal/(mol-K)] +O 10.82145279 9.85787427 9.85787427 +O 12.92947864 10.16386832 10.16386832 +N 11.91774763 10.75603994 10.75603994 +H 10.07029229 10.47607209 10.47607209 +""", +) + + +entry( + index = 414, + label = "NN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86744,0.0679823,-7.82504e-05,5.03109e-08,-1.33234e-11,20921.2,41.2986], Tmin=(298.15,'K'), Tmax=(881.339,'K')), NASAPolynomial(coeffs=[3.6154,0.0340207,-2.04486e-05,6.58767e-09,-9.20744e-13,19602.3,6.14349], Tmin=(881.339,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(172.333,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267157,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.095990082382585 [kcal/mol] +Sf298: 72.46784268777216 [cal/(mol-K)] +N 10.86790548 11.00446477 11.00446477 +N 11.49405377 12.07759871 12.07759871 +C 13.69747568 10.93386273 10.93386273 +C 12.76515057 12.02567445 12.02567445 +C 15.0139175 11.03251323 11.03251323 +H 13.32494109 10.0070288 10.0070288 +H 13.17068822 12.94878206 12.94878206 +H 15.69456289 10.21567724 10.21567724 +H 15.44148687 11.94253212 11.94253212 +H 9.87167016 11.06361894 11.06361894 +H 11.22953831 10.07708353 10.07708353 +""", +) + + +entry( + index = 415, + label = "CN=C(C)C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87979,0.0725218,-7.39128e-05,4.65605e-08,-1.27634e-11,-639.564,43.1957], Tmin=(298.15,'K'), Tmax=(837.068,'K')), NASAPolynomial(coeffs=[2.00149,0.0444213,-2.35642e-05,6.46655e-09,-7.90432e-13,-1624.3,15.8671], Tmin=(837.068,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.83923,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0034472,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.7053599801733412 [kcal/mol] +Sf298: 79.10542537501173 [cal/(mol-K)] +N 13.02691123 10.86931551 10.86931551 +C 10.64443863 10.98034095 10.98034095 +C 12.00925041 13.10097536 13.10097536 +C 14.38584188 11.3999576 11.3999576 +C 12.01274836 11.61654437 11.61654437 +H 10.06124469 11.43938646 11.43938646 +H 10.08047469 11.13892892 11.13892892 +H 10.73833286 9.91330164 9.91330164 +H 11.4027337 13.6263097 13.6263097 +H 12.99939568 13.54992166 13.54992166 +H 11.53411468 13.28301417 13.28301417 +H 14.56106895 12.18099135 12.18099135 +H 14.64581935 11.80798913 11.80798913 +H 15.07401451 10.57771753 10.57771753 +""", +) + + +entry( + index = 416, + label = "CC(N)C", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8255,0.0646701,-6.21448e-05,3.6506e-08,-9.34432e-12,-7906.46,41.0958], Tmin=(298.15,'K'), Tmax=(885.259,'K')), NASAPolynomial(coeffs=[1.44333,0.0408647,-2.1811e-05,6.13349e-09,-7.67582e-13,-8839.37,16.3186], Tmin=(885.259,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.4316,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.003188,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.22602401461528 [kcal/mol] +Sf298: 71.77303426569978 [cal/(mol-K)] +N 11.82345518 10.60732325 10.60732325 +C 12.05084367 11.77097361 11.77097361 +C 13.43075615 12.35815475 12.35815475 +C 10.93355425 12.78891451 12.78891451 +H 12.02944534 11.48855524 11.48855524 +H 13.63147112 13.22104027 13.22104027 +H 13.49205593 12.67172716 12.67172716 +H 14.21594101 11.61771939 11.61771939 +H 10.93225657 13.12358944 13.12358944 +H 9.95412016 12.35203762 12.35203762 +H 11.05879744 13.65925535 13.65925535 +H 12.53447826 9.89919165 9.89919165 +H 10.92998778 10.17182886 10.17182886 +""", +) + + +entry( + index = 417, + label = "CCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.34339,0.0795222,-8.53584e-05,5.395e-08,-1.44919e-11,-57129.7,45.5416], Tmin=(298.15,'K'), Tmax=(857.861,'K')), NASAPolynomial(coeffs=[2.9628,0.0454514,-2.57776e-05,7.64297e-09,-9.95493e-13,-58383.1,11.4144], Tmin=(857.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-476.743,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.38226286505187 [kcal/mol] +Sf298: 81.77715443336588 [cal/(mol-K)] +O 13.27853485 11.75251986 11.75251986 +O 14.28075944 9.93799826 9.93799826 +C 11.97749094 11.08799918 11.08799918 +C 10.94590446 12.07036569 12.07036569 +C 15.62541839 11.84771508 11.84771508 +C 14.35368969 11.05393891 11.05393891 +H 12.01745 10.17737495 10.17737495 +H 11.80048609 10.8022428 10.8022428 +H 10.93090364 12.97492573 12.97492573 +H 11.154664 12.35251466 12.35251466 +H 9.95504219 11.61207589 11.61207589 +H 15.87933038 11.8673035 11.8673035 +H 15.49497569 12.87990618 12.87990618 +H 16.43536839 11.37361282 11.37361282 +""", +) + + +entry( + index = 418, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89895,0.0473283,-3.80245e-05,1.95472e-08,-4.67483e-12,-10537.4,37.0402], Tmin=(298.15,'K'), Tmax=(899.155,'K')), NASAPolynomial(coeffs=[-0.189618,0.0352753,-1.7917e-05,4.63859e-09,-5.29585e-13,-11024.6,24.2572], Tmin=(899.155,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.9583,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.07501995289424 [kcal/mol] +Sf298: 65.78298739922161 [cal/(mol-K)] +C 11.8865754 11.91846631 11.91846631 +C 13.23887293 11.25455824 11.25455824 +C 10.74033938 10.90742673 10.90742673 +H 11.67706211 12.65609224 12.65609224 +H 11.93875566 12.47664992 12.47664992 +H 13.48451869 10.53217436 10.53217436 +H 13.22468399 10.7171393 10.7171393 +H 14.046015 11.98866593 11.98866593 +H 10.63534008 10.36661205 10.36661205 +H 9.78564264 11.39428633 11.39428633 +H 10.92005056 10.16825746 10.16825746 +""", +) + + +entry( + index = 419, + label = "CCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37689,0.0608058,-6.61581e-05,4.22816e-08,-1.13823e-11,-9935.24,39.6027], Tmin=(298.15,'K'), Tmax=(862.871,'K')), NASAPolynomial(coeffs=[2.53092,0.0334187,-1.85483e-05,5.49711e-09,-7.2458e-13,-10954.8,11.9724], Tmin=(862.871,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.983,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.38256476695363 [kcal/mol] +Sf298: 71.33545808493665 [cal/(mol-K)] +O 13.72269021 10.3715904 10.3715904 +N 13.2936242 11.70698383 11.70698383 +C 11.95930276 11.56945942 11.56945942 +C 10.86625068 10.9826506 10.9826506 +H 11.68993329 12.58356235 12.58356235 +H 12.07510211 10.96790352 10.96790352 +H 11.12619858 9.97258981 9.97258981 +H 9.91423027 10.93948337 10.93948337 +H 10.72097445 11.59692804 11.59692804 +H 13.18608492 12.20366385 12.20366385 +H 14.55994298 10.26899916 10.26899916 +""", +) + + +entry( + index = 420, + label = "C=CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18423,0.0685529,-6.60958e-05,3.76569e-08,-9.27421e-12,-14454.9,44.07], Tmin=(298.15,'K'), Tmax=(911.301,'K')), NASAPolynomial(coeffs=[1.56757,0.0433065,-2.45406e-05,7.2572e-09,-9.34618e-13,-15503.2,16.8551], Tmin=(911.301,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-122.103,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318828,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.17364736515352 [kcal/mol] +Sf298: 75.59321989240432 [cal/(mol-K)] +O 14.16129848 10.61864107 10.61864107 +C 12.98591786 11.36477178 11.36477178 +C 14.67498512 10.91815231 10.91815231 +C 11.73615763 10.92409608 10.92409608 +C 10.71843176 10.3192238 10.3192238 +H 13.16909115 12.43659532 12.43659532 +H 12.87808898 11.20803105 11.20803105 +H 14.82253445 11.99939948 11.99939948 +H 14.02254381 10.55003923 10.55003923 +H 15.63917238 10.41556173 10.41556173 +H 11.67745977 11.12494277 11.12494277 +H 9.82348543 10.02053534 10.02053534 +H 10.74722723 10.110166 10.110166 +""", +) + + +entry( + index = 421, + label = "CCC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24231,0.0810564,-9.56131e-05,6.39153e-08,-1.76682e-11,-37200.4,43.9437], Tmin=(298.15,'K'), Tmax=(848.816,'K')), NASAPolynomial(coeffs=[4.41077,0.0402792,-2.3553e-05,7.31861e-09,-9.98901e-13,-38669.4,3.61596], Tmin=(848.816,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.891,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318812,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.72723149982741 [kcal/mol] +Sf298: 79.91206679614996 [cal/(mol-K)] +O 15.17465236 11.74884798 11.74884798 +O 13.57046254 12.90182722 12.90182722 +N 13.89380815 11.2138023 11.2138023 +C 11.89813721 11.12759265 11.12759265 +C 10.67536726 12.04491827 12.04491827 +C 13.17921673 11.82292462 11.82292462 +H 12.02299547 10.8422298 10.8422298 +H 11.7562986 10.20735592 10.20735592 +H 10.49942316 12.29591891 12.29591891 +H 10.82756371 12.97057678 12.97057678 +H 9.78398752 11.54888862 11.54888862 +H 13.8992456 10.21081829 10.21081829 +H 15.17337521 12.53032189 12.53032189 +""", +) + + +entry( + index = 422, + label = "O=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.02833,0.0550818,-8.11483e-05,6.26529e-08,-1.9213e-11,-65342.9,34.2886], Tmin=(298.15,'K'), Tmax=(788.293,'K')), NASAPolynomial(coeffs=[5.17629,0.018521,-1.15736e-05,3.80865e-09,-5.49685e-13,-66478.7,1.24486], Tmin=(788.293,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-543.6,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00163758,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.38580360324643 [kcal/mol] +Sf298: 71.65675105553207 [cal/(mol-K)] +O 12.84649983 10.37036256 10.37036256 +O 12.59574002 12.14865044 12.14865044 +O 10.12226639 9.97854324 9.97854324 +C 12.13617594 11.22206629 11.22206629 +C 10.6302415 10.90510945 10.90510945 +H 10.06483995 11.62762101 11.62762101 +H 13.77935533 10.64177577 10.64177577 +""", +) + + +entry( + index = 423, + label = "CN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95572,0.0394434,-4.13263e-05,2.74108e-08,-7.93248e-12,7373.16,32.4614], Tmin=(298.15,'K'), Tmax=(801.6,'K')), NASAPolynomial(coeffs=[1.16995,0.023847,-1.21426e-05,3.14073e-09,-3.63565e-13,6872.03,18.0729], Tmin=(801.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(60.6129,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.34971762024117 [kcal/mol] +Sf298: 62.527041922224576 [cal/(mol-K)] +N 12.00500202 9.85462704 9.85462704 +C 10.72460253 10.53466236 10.53466236 +C 13.06316501 10.53177166 10.53177166 +H 10.14072605 10.02976219 10.02976219 +H 10.16979916 10.42784423 10.42784423 +H 10.81312963 11.60200493 11.60200493 +H 14.02990345 10.04121833 10.04121833 +H 13.06601098 11.60264229 11.60264229 +""", +) + + +entry( + index = 424, + label = "C=COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.86264,0.0869824,-9.97617e-05,6.43865e-08,-1.71848e-11,-42364.1,46.7942], Tmin=(298.15,'K'), Tmax=(873.883,'K')), NASAPolynomial(coeffs=[4.47827,0.0442194,-2.63477e-05,8.37117e-09,-1.15727e-12,-43996.4,2.99046], Tmin=(873.883,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.226,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344619,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.90340425814613 [kcal/mol] +Sf298: 81.7068738843416 [cal/(mol-K)] +O 13.10785188 11.15014875 11.15014875 +O 11.80424887 12.79360283 12.79360283 +C 11.92432523 11.97191408 11.97191408 +C 10.73135278 11.04431644 11.04431644 +C 14.28572093 11.77846186 11.77846186 +C 15.47200224 11.30144231 11.30144231 +H 11.99626927 12.59353694 12.59353694 +H 9.81013753 11.62526612 11.62526612 +H 10.73496629 10.41742152 10.41742152 +H 10.78033626 10.40829208 10.40829208 +H 14.18444856 12.67236347 12.67236347 +H 16.37396021 11.79724225 11.79724225 +H 15.55942415 10.41210178 10.41210178 +H 12.53234662 13.42977593 13.42977593 +""", +) + + +entry( + index = 425, + label = "NNC=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.83323,0.0548515,-6.67995e-05,4.58128e-08,-1.28603e-11,15676.1,36.9133], Tmin=(298.15,'K'), Tmax=(843.856,'K')), NASAPolynomial(coeffs=[3.37548,0.0254256,-1.45009e-05,4.50155e-09,-6.23289e-13,14628.1,8.01307], Tmin=(843.856,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(129.303,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215433,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.31029963302606 [kcal/mol] +Sf298: 68.61953837333185 [cal/(mol-K)] +N 12.60438517 10.90752953 10.90752953 +N 13.69857803 11.80235718 11.80235718 +N 11.0651189 12.61496811 12.61496811 +C 11.32029812 11.37734327 11.37734327 +H 12.72553691 10.04453611 10.04453611 +H 10.5818706 10.57267148 10.57267148 +H 13.32548677 12.65819491 12.65819491 +H 14.00278368 12.06878357 12.06878357 +H 10.06413579 12.75706509 12.75706509 +""", +) + + +entry( + index = 426, + label = "C=NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53679,0.0474633,-5.44573e-05,3.56094e-08,-9.6966e-12,16743.9,35.5066], Tmin=(298.15,'K'), Tmax=(855.8,'K')), NASAPolynomial(coeffs=[2.33695,0.024683,-1.45282e-05,4.50401e-09,-6.09724e-13,15909.7,12.7526], Tmin=(855.8,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(138.235,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.13515581787596 [kcal/mol] +Sf298: 65.727420938042 [cal/(mol-K)] +N 13.1146189 10.80918944 10.80918944 +N 11.40146444 12.09311712 12.09311712 +C 11.81488316 10.97610995 10.97610995 +C 14.1174545 11.09501127 11.09501127 +H 11.19441637 10.08624872 10.08624872 +H 14.02323856 11.41378899 11.41378899 +H 15.11575983 11.01817142 11.01817142 +H 10.40858612 12.03224209 12.03224209 +""", +) + + +entry( + index = 427, + label = "CCONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7856,0.0729397,-8.57043e-05,5.75834e-08,-1.60323e-11,-14692.2,42.0093], Tmin=(298.15,'K'), Tmax=(844.128,'K')), NASAPolynomial(coeffs=[3.90843,0.0364698,-2.0879e-05,6.37123e-09,-8.60666e-13,-15990.7,6.19612], Tmin=(844.128,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.559,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.29398965062709 [kcal/mol] +Sf298: 77.2016676596247 [cal/(mol-K)] +O 12.84793789 11.8306413 11.8306413 +O 15.01905144 11.87906824 11.87906824 +N 14.18529056 11.33987332 11.33987332 +C 12.10407232 11.3163011 11.3163011 +C 10.68013915 11.82704786 11.82704786 +H 12.13468407 10.2163501 10.2163501 +H 12.54917723 11.66777586 11.66777586 +H 10.07643469 11.46288249 11.46288249 +H 10.66362166 12.91740115 12.91740115 +H 10.22976353 11.48284373 11.48284373 +H 14.11157832 10.33681059 10.33681059 +H 14.73239806 11.49216074 11.49216074 +""", +) + + +entry( + index = 428, + label = "CN=NC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65101,0.0670131,-7.67194e-05,4.98479e-08,-1.34576e-11,29249.3,41.1189], Tmin=(298.15,'K'), Tmax=(863.194,'K')), NASAPolynomial(coeffs=[3.33348,0.0346446,-2.04668e-05,6.399e-09,-8.72729e-13,28043.6,8.4509], Tmin=(863.194,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(241.745,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267114,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.71314783681928 [kcal/mol] +Sf298: 74.11364447201345 [cal/(mol-K)] +N 13.4683704 10.26625687 10.26625687 +N 12.28204851 9.99931105 9.99931105 +C 14.01924424 11.62340189 11.62340189 +C 11.30952578 10.93134677 10.93134677 +C 10.77850876 11.92032319 11.92032319 +H 14.11621756 12.11790652 12.11790652 +H 13.42106338 12.24400941 12.24400941 +H 15.02711894 11.47819307 11.47819307 +H 10.86061405 10.60983392 10.60983392 +H 9.90026841 12.44733636 12.44733636 +H 11.17259874 12.1894452 12.1894452 +""", +) + + +entry( + index = 429, + label = "1Ou0p2c0{2,S}{3,S}{10,vdW}2Cu0p0c0{1,S}{4,S}{5,S}{6,S}3Cu0p0c0{1,S}{7,S}{8,S}{9,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{3,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.07709,0.0149141,1.87221e-05,-2.96913e-08,1.16064e-11,-30932.7,-3.81824], Tmin=(298.15,'K'), Tmax=(725.688,'K')), NASAPolynomial(coeffs=[-0.361308,0.0338653,-2.04471e-05,6.28961e-09,-7.88124e-13,-30433.6,11.6678], Tmin=(725.688,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-255.864,'kJ/mol'), Cp0=(8.31652,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.108729133322214 [kcal/mol] +Sf298: 37.258009668844345 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 6.644e-05 1.63602129 12.60510422 +Pt 2.83526581 1.6330101 12.59285175 +Pt 5.6713831 1.63595354 12.6051668 +Pt 1.42078186 4.0877346 12.5994262 +Pt 4.25081067 4.08809323 12.59868192 +Pt 7.08267498 4.08202288 12.60586368 +Pt 2.83598353 6.53785323 12.59924882 +Pt 5.6677403 6.53996892 12.59627187 +Pt 8.49717594 6.53988475 12.59624688 +Pt 0.01224846 -0.00671931 14.92532708 +Pt 2.8410467 0.00134999 14.93041813 +Pt 5.67023683 -0.00693941 14.92500298 +Pt 1.43511745 2.45338712 14.91856868 +Pt 4.24679238 2.45383672 14.91667665 +Pt 7.09005689 2.45361113 14.94838853 +Pt 2.84118066 4.90487136 14.93374157 +Pt 5.66815977 4.91143998 14.9242526 +Pt 8.50803562 4.91163871 14.92500968 +O 7.08202889 2.48072382 17.64469598 +C 5.87750965 2.44871304 18.41465035 +C 8.25276349 2.46219037 18.46611097 +H 5.83741671 1.54198438 19.03159284 +H 5.04455091 2.4470286 17.71117307 +H 5.81006009 3.33329487 19.06060841 +H 8.27111865 3.33930639 19.12535428 +H 9.11392596 2.48835928 17.79987308 +H 8.28354123 1.54911688 19.07344364 + + The two lowest frequencies, 0.0 and 81.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 430, + label = "C#C", + molecule = """ +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.760476,0.0335006,-5.96385e-05,5.25271e-08,-1.767e-11,24559.6,21.3847], Tmin=(298.15,'K'), Tmax=(741.182,'K')), NASAPolynomial(coeffs=[4.56018,0.00478725,-1.531e-06,2.63586e-10,-4.22433e-14,23770.9,-2.69104], Tmin=(741.182,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(204.427,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904864,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.45455141949827 [kcal/mol] +Sf298: 49.314115731736834 [cal/(mol-K)] +C 11.00940457 10.74290893 10.74290893 +C 12.14253789 10.35859069 10.35859069 +H 10.00761829 11.07853151 11.07853151 +H 13.14300648 10.0216018 10.0216018 +""", +) + + +entry( + index = 431, + label = "O=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.133492,0.0268108,-5.05119e-05,4.70746e-08,-1.6874e-11,-55259,21.1305], Tmin=(298.15,'K'), Tmax=(693.47,'K')), NASAPolynomial(coeffs=[3.7612,0.00434577,-1.91917e-06,3.59879e-10,-3.29712e-14,-55799.1,3.76647], Tmin=(693.47,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-458.909,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646345,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.24111229874734 [kcal/mol] +Sf298: 52.65843602398397 [cal/(mol-K)] +O 10.04398936 10.06882457 10.06882457 +O 12.38751328 10.07016692 10.07016692 +C 11.21564604 10.06522343 10.06522343 +""", +) + + +entry( + index = 432, + label = "COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.57252,0.0443824,-6.31206e-05,5.05194e-08,-1.62486e-11,-19175.4,30.6072], Tmin=(298.15,'K'), Tmax=(757.637,'K')), NASAPolynomial(coeffs=[3.70472,0.0165244,-7.97309e-06,1.99967e-09,-2.40405e-13,-19975.1,6.6116], Tmin=(757.637,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.641,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.04428755993641 [kcal/mol] +Sf298: 64.55500439177443 [cal/(mol-K)] +O 12.00070176 10.88694987 10.88694987 +O 12.78654418 10.7105916 10.7105916 +C 10.63158343 10.94293833 10.94293833 +H 10.45196382 11.77493075 11.77493075 +H 10.30461578 10.00181121 10.00181121 +H 10.09576155 11.11120892 11.11120892 +H 13.17304434 9.83594896 9.83594896 +""", +) + + +entry( + index = 433, + label = "CN=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22392,0.0512613,-6.69976e-05,4.92141e-08,-1.47333e-11,1624.28,33.9185], Tmin=(298.15,'K'), Tmax=(799.285,'K')), NASAPolynomial(coeffs=[3.5885,0.0221738,-1.24109e-05,3.68538e-09,-4.93182e-13,695.107,7.17901], Tmin=(799.285,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.9136,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.438511068124909 [kcal/mol] +Sf298: 67.47509156188453 [cal/(mol-K)] +O 13.7972971 10.28616374 10.28616374 +N 12.07501228 10.8225719 10.8225719 +N 12.42081202 10.19034446 10.19034446 +C 10.63112247 10.7366773 10.7366773 +H 10.49170287 10.30828801 10.30828801 +H 10.1063057 10.14004911 10.14004911 +H 10.23641875 11.75473429 11.75473429 +H 14.14615448 10.8523476 10.8523476 +""", +) + + +entry( + index = 434, + label = "NCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.71804,0.0750204,-7.3706e-05,4.21567e-08,-1.02753e-11,-25231.2,46.2886], Tmin=(298.15,'K'), Tmax=(928.164,'K')), NASAPolynomial(coeffs=[2.13972,0.0454666,-2.59446e-05,7.8517e-09,-1.03532e-12,-26504.2,13.7151], Tmin=(928.164,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.011,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.45052819568873 [kcal/mol] +Sf298: 77.19211428212945 [cal/(mol-K)] +O 14.16191445 12.72096292 12.72096292 +N 10.93851983 11.61042782 11.61042782 +C 12.5693823 11.05988589 11.05988589 +C 11.33735406 11.88069971 11.88069971 +C 13.81487565 11.32179992 11.32179992 +H 12.33209397 9.99444582 9.99444582 +H 12.80166959 11.25971747 11.25971747 +H 11.53330081 12.94260412 12.94260412 +H 10.50529551 11.58048408 11.58048408 +H 13.63925449 11.04980976 11.04980976 +H 14.63887717 10.70049938 10.70049938 +H 11.56125511 12.09786459 12.09786459 +H 10.01286638 11.99029894 11.99029894 +H 14.98559812 12.86157112 12.86157112 +""", +) + + +entry( + index = 435, + label = "C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.43735,0.0720539,-7.29381e-05,4.26244e-08,-1.05598e-11,-19305.1,45.5686], Tmin=(298.15,'K'), Tmax=(917.336,'K')), NASAPolynomial(coeffs=[2.32041,0.0425824,-2.47396e-05,7.59104e-09,-1.01068e-12,-20544.7,13.5504], Tmin=(917.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-162.558,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00318834,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.75463252030588 [kcal/mol] +Sf298: 77.25712781646521 [cal/(mol-K)] +O 10.69927983 11.65518434 11.65518434 +C 12.56432474 10.85723766 10.85723766 +C 11.09247546 11.26829125 11.26829125 +C 13.50293312 11.98987474 11.98987474 +C 14.40084729 12.00207813 12.00207813 +H 12.79993105 10.44669768 10.44669768 +H 12.6955399 10.04950141 10.04950141 +H 10.48480491 10.42328509 10.42328509 +H 10.95248022 12.10286095 12.10286095 +H 13.42798538 12.85475586 12.85475586 +H 14.5061277 11.16768807 11.16768807 +H 15.05775255 12.84909008 12.84909008 +H 9.77523721 11.9320904 11.9320904 +""", +) + + +entry( + index = 436, + label = "CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36453,0.063045,-6.91195e-05,4.43907e-08,-1.20704e-11,-17064.1,40.4439], Tmin=(298.15,'K'), Tmax=(850.389,'K')), NASAPolynomial(coeffs=[2.53318,0.0352997,-2.01723e-05,6.01252e-09,-7.86247e-13,-18067.1,12.9476], Tmin=(850.389,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.185,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267139,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.388539179997522 [kcal/mol] +Sf298: 74.2461510924855 [cal/(mol-K)] +O 12.82755673 9.94463219 9.94463219 +C 10.72917278 11.11141651 11.11141651 +C 11.5353631 12.29444967 12.29444967 +C 12.61885396 12.28791452 12.28791452 +C 13.22383318 11.09772477 11.09772477 +H 11.35927914 10.37590388 10.37590388 +H 10.30539003 10.58615126 10.58615126 +H 9.92183529 11.41104109 11.41104109 +H 11.21630977 13.2620263 13.2620263 +H 13.1102882 13.2294029 13.2294029 +H 14.12010367 11.30771205 11.30771205 +""", +) + + +entry( + index = 437, + label = "NN=C=N", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8605,0.0514982,-7.74883e-05,6.16077e-08,-1.93119e-11,26010.8,31.7283], Tmin=(298.15,'K'), Tmax=(778.906,'K')), NASAPolynomial(coeffs=[5.1169,0.0156716,-8.50431e-06,2.57282e-09,-3.66687e-13,24923.7,-0.191209], Tmin=(778.906,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(216.015,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016375,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.996153296508005 [kcal/mol] +Sf298: 66.6510954273938 [cal/(mol-K)] +N 10.9059101 10.91700694 10.91700694 +N 11.99856614 10.06057404 10.06057404 +N 14.3706985 10.4266684 10.4266684 +C 13.17378624 10.35745929 10.35745929 +H 10.08433026 10.32227364 10.32227364 +H 11.00817014 11.24480232 11.24480232 +H 14.97455116 10.93846846 10.93846846 +""", +) + + +entry( + index = 438, + label = "CC(C#N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80094,0.0654715,-8.68079e-05,6.44939e-08,-1.94497e-11,-15071.7,37.0068], Tmin=(298.15,'K'), Tmax=(796.145,'K')), NASAPolynomial(coeffs=[4.78093,0.0273864,-1.50673e-05,4.43287e-09,-5.93648e-13,-16279.2,2.15556], Tmin=(796.145,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.032,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.11961042864476 [kcal/mol] +Sf298: 73.99600819130525 [cal/(mol-K)] +O 12.19640473 12.84275908 12.84275908 +N 13.91977049 9.94068696 9.94068696 +C 11.89272328 11.62464516 11.62464516 +C 10.60825327 10.95432517 10.95432517 +C 13.0329618 10.68584184 10.68584184 +H 11.76796912 11.92406972 11.92406972 +H 9.78518584 11.66526802 11.66526802 +H 10.37683549 10.07374293 10.07374293 +H 10.71921707 10.63924158 10.63924158 +H 12.40155418 12.62983904 12.62983904 +""", +) + + +entry( + index = 439, + label = "CN=NN=NC", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29147,0.0782575,-0.000101428,7.477e-08,-2.26033e-11,42651.7,41.2326], Tmin=(298.15,'K'), Tmax=(790.049,'K')), NASAPolynomial(coeffs=[5.22672,0.0351311,-1.95491e-05,5.67993e-09,-7.41196e-13,41305.7,2.14445], Tmin=(790.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(353.806,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00293013,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 88.20760039895588 [kcal/mol] +Sf298: 83.28964098918316 [cal/(mol-K)] +N 14.37668739 11.07291078 11.07291078 +N 11.29336344 10.48813082 10.48813082 +N 13.4867021 10.69959826 10.69959826 +N 12.41761917 9.96974084 9.96974084 +C 15.52873318 11.66833242 11.66833242 +C 11.10152346 11.88639237 11.88639237 +H 15.42979454 11.64336452 11.64336452 +H 15.6289131 12.69664278 12.69664278 +H 16.41969198 11.12495304 11.12495304 +H 10.03356348 12.04505894 12.04505894 +H 11.64279495 12.08477936 12.08477936 +H 11.4738235 12.56408351 12.56408351 +""", +) + + +entry( + index = 440, + label = "C=CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3609,0.0683693,-8.622e-05,5.96845e-08,-1.68491e-11,5959.72,39.9724], Tmin=(298.15,'K'), Tmax=(837.116,'K')), NASAPolynomial(coeffs=[4.48953,0.0308589,-1.90087e-05,6.1603e-09,-8.64921e-13,4645.33,3.4941], Tmin=(837.116,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.4147,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241343,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.592244002209839 [kcal/mol] +Sf298: 75.24366862725127 [cal/(mol-K)] +O 16.44570305 10.12885422 10.12885422 +C 12.2018183 10.5641885 10.5641885 +C 13.12618557 11.23612961 11.23612961 +C 10.8661962 10.66925617 10.66925617 +C 14.46819519 11.13244154 11.13244154 +C 15.43044484 10.54702924 10.54702924 +H 12.63173751 9.95621369 9.95621369 +H 12.66518458 11.86663459 11.86663459 +H 10.42109103 11.27094881 11.27094881 +H 10.18630033 10.16356453 10.16356453 +""", +) + + +entry( + index = 441, + label = "O=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48692,0.064121,-0.000109732,9.35614e-08,-3.08551e-11,-25189.5,31.609], Tmin=(298.15,'K'), Tmax=(747.758,'K')), NASAPolynomial(coeffs=[8.05694,0.0130725,-7.33764e-06,2.2799e-09,-3.39524e-13,-26617,-11.6613], Tmin=(747.758,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.044,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00163739,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.8653641903065 [kcal/mol] +Sf298: 75.7883558350244 [cal/(mol-K)] +O 11.70647377 10.51052083 10.51052083 +O 10.76203845 10.40149792 10.40149792 +O 14.83241657 10.04381832 10.04381832 +C 12.73850462 11.2898506 11.2898506 +C 13.86627969 10.64878068 10.64878068 +H 12.68464009 12.37489622 12.37489622 +H 9.92595109 10.19972008 10.19972008 +""", +) + + +entry( + index = 442, + label = "CCOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.67738,0.0902322,-8.08501e-05,4.34973e-08,-1.03105e-11,-32179.9,51.5655], Tmin=(298.15,'K'), Tmax=(929.694,'K')), NASAPolynomial(coeffs=[1.13139,0.0609421,-3.35999e-05,9.62031e-09,-1.20222e-12,-33446.2,19.2124], Tmin=(929.694,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-270.255,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00448124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.60503043249125 [kcal/mol] +Sf298: 85.21848740488943 [cal/(mol-K)] +O 12.86442135 11.86344409 11.86344409 +C 11.92040407 11.946055 11.946055 +C 14.05505727 12.64849978 12.64849978 +C 11.1870752 10.60990597 10.60990597 +C 10.96542505 13.12547475 13.12547475 +C 15.17060221 11.87251896 11.87251896 +H 12.47121919 12.08861964 12.08861964 +H 13.83645147 13.5801871 13.5801871 +H 14.36399541 12.92155681 12.92155681 +H 16.07293836 12.48686728 12.48686728 +H 15.41005133 10.9677607 10.9677607 +H 14.88176987 11.5804013 11.5804013 +H 10.67747949 10.42508846 10.42508846 +H 10.4421431 10.6081669 10.6081669 +H 11.89053396 9.79402475 9.79402475 +H 11.50896728 14.06863475 14.06863475 +H 10.38665354 12.97934788 12.97934788 +H 10.27062178 13.21198665 13.21198665 +""", +) + + +entry( + index = 443, + label = "C=C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58542,0.0817348,-8.87888e-05,5.58104e-08,-1.47759e-11,-2607.56,45.5546], Tmin=(298.15,'K'), Tmax=(871.646,'K')), NASAPolynomial(coeffs=[3.32507,0.0454319,-2.63131e-05,8.02477e-09,-1.0697e-12,-3986.53,8.47807], Tmin=(871.646,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.5759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344657,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.036801493237132 [kcal/mol] +Sf298: 80.10186078884779 [cal/(mol-K)] +O 12.68755325 11.12964328 11.12964328 +C 11.31434494 11.01894851 11.01894851 +C 10.87405333 12.20866282 12.20866282 +C 13.6352012 10.8401751 10.8401751 +C 16.11866357 11.6527479 11.6527479 +C 14.87033276 11.27867158 11.27867158 +H 11.18440786 10.07611779 10.07611779 +H 10.7409678 10.95893073 10.95893073 +H 11.00650443 13.13967501 13.13967501 +H 11.45201608 12.27314463 12.27314463 +H 9.81810718 12.1078655 12.1078655 +H 13.3101842 10.18514907 10.18514907 +H 16.48872939 12.56086871 12.56086871 +H 16.84501617 11.074872 11.074872 +""", +) + + +entry( + index = 444, + label = "ONOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63237,0.0603853,-8.43449e-05,6.22487e-08,-1.83337e-11,-38494,36.4367], Tmin=(298.15,'K'), Tmax=(815.376,'K')), NASAPolynomial(coeffs=[5.16952,0.0221121,-1.39371e-05,4.68289e-09,-6.8391e-13,-39766.3,0.389352], Tmin=(815.376,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.75,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189543,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.97803516367459 [kcal/mol] +Sf298: 71.94190248683391 [cal/(mol-K)] +O 12.79606274 10.38358378 10.38358378 +O 10.62726032 10.9131954 10.9131954 +O 12.88438606 12.6684747 12.6684747 +N 11.32099453 10.57830669 10.57830669 +C 13.40712699 11.57817738 11.57817738 +H 11.1035903 9.58077432 9.58077432 +H 14.47852278 11.38172809 11.38172809 +H 10.64652146 11.88590191 11.88590191 +""", +) + + +entry( + index = 445, + label = "O=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.451007,0.0427075,-7.65141e-05,6.96656e-08,-2.46144e-11,-7391.14,27.0626], Tmin=(298.15,'K'), Tmax=(700.876,'K')), NASAPolynomial(coeffs=[5.46377,0.00894996,-4.26448e-06,9.40218e-10,-9.95225e-14,-8220.22,0.629684], Tmin=(700.876,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.7851,'kJ/mol'), Cp0=(0.000345057,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.277770810706112 [kcal/mol] +Sf298: 68.33731391457131 [cal/(mol-K)] +O 10.37426289 11.94846793 11.94846793 +O 12.95674249 11.13462503 11.13462503 +N 12.18124556 10.2755691 10.2755691 +C 10.65345644 10.83136722 10.83136722 +H 9.95158784 10.03245926 10.03245926 +""", +) + + +entry( + index = 446, + label = "[O-]N=[NH+]C(=C)C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18352,0.0789206,-9.5397e-05,6.38075e-08,-1.74826e-11,6955.48,43.3806], Tmin=(298.15,'K'), Tmax=(857.799,'K')), NASAPolynomial(coeffs=[4.71705,0.0374114,-2.2803e-05,7.38201e-09,-1.03585e-12,5428.68,1.80678], Tmin=(857.799,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(56.2409,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292986,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.869569479942047 [kcal/mol] +Sf298: 78.21168704074704 [cal/(mol-K)] +O 13.34179247 10.07761857 10.07761857 +N 12.99159838 10.67454405 10.67454405 +N 13.70850433 9.97095117 9.97095117 +C 11.00660744 11.51210805 11.51210805 +C 11.88002054 11.55374785 11.55374785 +C 11.64181185 12.35437979 12.35437979 +H 10.1172723 12.11665209 12.11665209 +H 11.52900613 11.89693327 11.89693327 +H 10.70219933 10.4911694 10.4911694 +H 13.43158102 10.57951146 10.57951146 +H 10.78595278 13.01344727 13.01344727 +H 12.28643137 12.36720947 12.36720947 +""", +) + + +entry( + index = 447, + label = "CC(=C)NO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09942,0.0743432,-8.69752e-05,5.71211e-08,-1.54353e-11,-1991.69,42.5564], Tmin=(298.15,'K'), Tmax=(868.011,'K')), NASAPolynomial(coeffs=[4.11921,0.0364662,-2.15143e-05,6.83977e-09,-9.5218e-13,-3418.33,4.07035], Tmin=(868.011,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.2051,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293031,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.1410491788013488 [kcal/mol] +Sf298: 75.44909598368959 [cal/(mol-K)] +O 13.84108705 10.66134714 10.66134714 +N 12.97168875 11.68092855 11.68092855 +C 11.03125157 10.8484982 10.8484982 +C 11.87062191 12.01222589 12.01222589 +C 11.55876071 13.29792479 13.29792479 +H 10.12641147 11.20400534 11.20400534 +H 11.57490692 10.21070807 10.21070807 +H 10.75942963 10.22533957 10.22533957 +H 13.55537016 12.4902071 12.4902071 +H 12.20164836 14.11021113 14.11021113 +H 10.62015423 13.56338945 13.56338945 +H 14.10496511 10.98712478 10.98712478 +""", +) + + +entry( + index = 448, + label = "[O-]N=[NH+]NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59912,0.0656373,-9.83676e-05,7.56653e-08,-2.28816e-11,7046.38,36.5144], Tmin=(298.15,'K'), Tmax=(802.461,'K')), NASAPolynomial(coeffs=[6.61772,0.0196948,-1.24901e-05,4.32072e-09,-6.54933e-13,5567.14,-5.92328], Tmin=(802.461,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.0761,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.805757154825645 [kcal/mol] +Sf298: 74.56287867962928 [cal/(mol-K)] +O 13.07013012 10.58215566 10.58215566 +O 10.29877997 10.27194587 10.27194587 +N 12.61508021 11.48084177 11.48084177 +N 11.34314822 11.94219298 11.94219298 +N 10.16348888 11.32076788 11.32076788 +H 12.44490516 10.79661949 10.79661949 +H 11.25873078 12.79617892 12.79617892 +H 13.84470802 11.06133848 11.06133848 +""", +) + + +entry( + index = 449, + label = "C=C(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81488,0.0728529,-9.07332e-05,6.19853e-08,-1.71924e-11,-39673.1,41.5183], Tmin=(298.15,'K'), Tmax=(853.909,'K')), NASAPolynomial(coeffs=[4.83837,0.0323136,-1.95128e-05,6.37577e-09,-9.09747e-13,-41150.7,1.1389], Tmin=(853.909,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-331.279,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00267108,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.03314458495566 [kcal/mol] +Sf298: 75.47182291737208 [cal/(mol-K)] +O 13.84724544 11.00632503 11.00632503 +O 11.14779135 13.14060604 13.14060604 +C 13.13760593 12.20151106 12.20151106 +C 11.76539475 11.98949779 11.98949779 +C 11.13469107 10.81666781 10.81666781 +H 13.04624017 12.7364436 12.7364436 +H 13.72118749 12.84632802 12.84632802 +H 11.57644541 9.92739374 9.92739374 +H 10.15230207 10.74990021 10.74990021 +H 13.8966195 10.4771689 10.4771689 +H 11.77635338 13.87480069 13.87480069 +""", +) + + +entry( + index = 450, + label = "[O-]N=[NH+]C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79544,0.0695012,-0.000103906,7.88782e-08,-2.35586e-11,-44784.3,37.8463], Tmin=(298.15,'K'), Tmax=(809.165,'K')), NASAPolynomial(coeffs=[6.9648,0.021253,-1.44654e-05,5.18921e-09,-7.91768e-13,-46363.9,-7.17454], Tmin=(809.165,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-372.937,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.05299736086535 [kcal/mol] +Sf298: 76.84026194232196 [cal/(mol-K)] +O 13.54991247 11.04267707 11.04267707 +O 12.72199783 11.99428527 11.99428527 +O 9.90801322 11.74921116 11.74921116 +N 11.34040161 10.930805 10.930805 +N 10.01856488 11.11450645 11.11450645 +C 12.55580405 11.3932375 11.3932375 +H 11.34858359 10.41629692 10.41629692 +H 14.37950892 11.37128959 11.37128959 +""", +) + + +entry( + index = 451, + label = "[O-]N=[NH+]OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89614,0.0785593,-9.64527e-05,6.62589e-08,-1.87028e-11,-3448.5,43.2256], Tmin=(298.15,'K'), Tmax=(835.367,'K')), NASAPolynomial(coeffs=[4.7458,0.0371794,-2.21511e-05,6.96296e-09,-9.57588e-13,-4892.36,3.08768], Tmin=(835.367,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.0148,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292952,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.677030358602361 [kcal/mol] +Sf298: 80.88831508040462 [cal/(mol-K)] +O 12.25177726 10.54322599 10.54322599 +O 15.04624774 11.96604597 11.96604597 +N 13.24728039 10.83954141 10.83954141 +N 13.97421737 11.96661415 11.96661415 +C 10.91910946 10.78602389 10.78602389 +C 10.58573859 12.26178175 12.26178175 +H 10.26914306 10.28275092 10.28275092 +H 10.85005742 10.27272624 10.27272624 +H 10.6741848 12.75739094 12.75739094 +H 9.55733889 12.37092016 12.37092016 +H 11.24264357 12.76578404 12.76578404 +H 13.75803405 10.01832819 10.01832819 +""", +) + + +entry( + index = 452, + label = "C=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.00174,0.0759664,-8.91479e-05,5.898e-08,-1.616e-11,-1557.55,43.046], Tmin=(298.15,'K'), Tmax=(853.182,'K')), NASAPolynomial(coeffs=[4.03318,0.0382897,-2.28965e-05,7.20319e-09,-9.85775e-13,-2928.37,5.55936], Tmin=(853.182,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.4647,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292978,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.10872962046234541 [kcal/mol] +Sf298: 78.32736616253332 [cal/(mol-K)] +O 10.19265598 13.01742318 13.01742318 +C 11.47493284 10.96576934 10.96576934 +C 12.75363529 10.76241514 10.76241514 +C 10.60328139 12.01481275 12.01481275 +C 15.09336613 11.61380663 11.61380663 +C 13.92837561 11.18268505 11.18268505 +H 11.68098264 11.27730778 11.27730778 +H 10.90682795 10.02596077 10.02596077 +H 12.66757567 10.26432191 10.26432191 +H 10.36777041 11.81250336 11.81250336 +H 15.76195389 10.98967764 10.98967764 +H 15.43974792 12.61170988 12.61170988 +""", +) + + +entry( + index = 453, + label = "ON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.46109,0.0353576,-5.06242e-05,3.83243e-08,-1.15274e-11,3476.38,29.6629], Tmin=(298.15,'K'), Tmax=(803.411,'K')), NASAPolynomial(coeffs=[3.19699,0.0121676,-7.33031e-06,2.40153e-09,-3.4986e-13,2727.87,8.20972], Tmin=(803.411,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.5708,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.414825609720582 [kcal/mol] +Sf298: 59.50305684848458 [cal/(mol-K)] +O 10.50028637 10.87150424 10.87150424 +N 11.86852504 11.06291535 11.06291535 +N 12.50121924 10.01372384 10.01372384 +H 10.37718127 9.92352756 9.92352756 +H 13.49163616 10.26012945 10.26012945 +""", +) + + +entry( + index = 454, + label = "O=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3457,0.0791731,-0.000115684,8.60158e-08,-2.52645e-11,-91384.3,40.6602], Tmin=(298.15,'K'), Tmax=(818.658,'K')), NASAPolynomial(coeffs=[7.55407,0.0259128,-1.80905e-05,6.53615e-09,-9.91585e-13,-93168.9,-9.74324], Tmin=(818.658,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-760.618,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00215411,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -178.30940146573 [kcal/mol] +Sf298: 81.00917481110291 [cal/(mol-K)] +O 12.80781823 11.01175724 11.01175724 +O 14.08010367 10.32568477 10.32568477 +O 10.81530167 11.427382 11.427382 +O 12.1933883 10.19192982 10.19192982 +O 14.74785834 12.21570074 12.21570074 +C 11.95741494 10.79946718 10.79946718 +C 14.9481485 11.12541559 11.12541559 +H 15.86862178 10.52469266 10.52469266 +H 10.19906362 11.31493333 11.31493333 +""", +) + + +entry( + index = 455, + label = "CCC(=O)NN=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09171,0.088373,-0.000112915,8.0185e-08,-2.32581e-11,-22301.4,45.674], Tmin=(298.15,'K'), Tmax=(818.602,'K')), NASAPolynomial(coeffs=[5.895,0.039569,-2.34779e-05,7.34017e-09,-1.0091e-12,-23936.3,-0.506138], Tmin=(818.602,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.671,'kJ/mol'), Cp0=(0.000345675,'J/(mol*K)'), CpInf=(0.00318919,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.629858728133044 [kcal/mol] +Sf298: 88.12491671120692 [cal/(mol-K)] +O 13.34103122 12.76358117 12.76358117 +O 16.01474045 11.81775908 11.81775908 +N 14.23977905 10.96736908 10.96736908 +N 15.62434078 10.94883959 10.94883959 +C 11.85239471 11.45564863 11.45564863 +C 10.69355156 12.33174988 12.33174988 +C 13.18502335 11.83407786 11.83407786 +H 11.65303478 10.39896341 10.39896341 +H 11.9777502 11.52326881 11.52326881 +H 9.77560971 12.0386958 12.0386958 +H 10.88967136 13.38332704 13.38332704 +H 10.53948974 12.23089719 12.23089719 +H 14.03037128 10.20481589 10.20481589 +""", +) + + +entry( + index = 456, + label = "CCC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.1023,0.0999196,-9.46129e-05,5.33567e-08,-1.30924e-11,-34850.6,53.519], Tmin=(298.15,'K'), Tmax=(910.873,'K')), NASAPolynomial(coeffs=[1.98596,0.0644019,-3.61251e-05,1.05508e-08,-1.34416e-12,-36324.1,15.2527], Tmin=(910.873,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-292.566,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00473934,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.51415819151467 [kcal/mol] +Sf298: 88.97435152917014 [cal/(mol-K)] +O 12.58716156 12.23231178 12.23231178 +C 11.52290759 11.28576394 11.28576394 +C 13.99769302 12.13023977 12.13023977 +C 10.53689857 10.56271246 10.56271246 +C 10.82891527 12.40387182 12.40387182 +C 15.00382055 11.01989583 11.01989583 +C 12.68653513 11.91351512 11.91351512 +H 11.94926129 10.57103816 10.57103816 +H 14.40105053 13.09888558 13.09888558 +H 13.83430226 12.14868789 12.14868789 +H 10.10664753 11.25410123 11.25410123 +H 9.72466208 10.12400689 10.12400689 +H 11.02956582 9.7625947 9.7625947 +H 10.38588134 13.14035548 13.14035548 +H 10.03008695 11.98016821 11.98016821 +H 11.52395497 12.92342433 12.92342433 +H 15.95898696 11.19394652 11.19394652 +H 14.63896505 10.03696883 10.03696883 +H 15.17557781 10.99797819 10.99797819 +""", +) + + +entry( + index = 457, + label = "C=C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95183,0.083495,-9.03259e-05,5.53765e-08,-1.41797e-11,-6544.59,46.6951], Tmin=(298.15,'K'), Tmax=(899.114,'K')), NASAPolynomial(coeffs=[3.54573,0.0456904,-2.72553e-05,8.61096e-09,-1.17625e-12,-8072.63,6.60304], Tmin=(899.114,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.5983,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344668,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.950265628776101 [kcal/mol] +Sf298: 79.12153448065563 [cal/(mol-K)] +O 10.48868409 13.20028199 13.20028199 +C 10.728929 11.03434035 11.03434035 +C 10.58503417 11.77646932 11.77646932 +C 12.03824748 11.260618 11.260618 +C 14.06282577 12.69037047 12.69037047 +C 13.04713053 11.97500469 11.97500469 +H 10.6163924 9.95750807 9.95750807 +H 9.90272314 11.31845805 11.31845805 +H 11.41380834 11.51274336 11.51274336 +H 9.6540215 11.4746735 11.4746735 +H 12.14185329 10.76598084 10.76598084 +H 14.16239048 13.74091454 13.74091454 +H 14.85254587 12.25649373 12.25649373 +H 11.3454158 13.51976797 13.51976797 +""", +) + + +entry( + index = 458, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.863738,0.0430266,-3.71679e-05,1.96955e-08,-4.86576e-12,-9671.36,1.95407], Tmin=(298.15,'K'), Tmax=(797.086,'K')), NASAPolynomial(coeffs=[0.70935,0.0351324,-2.23121e-05,7.27034e-09,-9.68702e-13,-9922.14,-5.2784], Tmin=(797.086,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.2064,'kJ/mol'), Cp0=(3.23291e-06,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.512912230029713 [kcal/mol] +Sf298: 16.630971996961716 [cal/(mol-K)] +45 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02618064 1.64070161 12.65362711 +Pt 2.81277981 1.61791314 12.56348325 +Pt 5.688477 1.63841677 12.61419398 +Pt 1.43588032 4.07725257 12.57694876 +Pt 4.26947855 4.09661691 12.61477104 +Pt 7.07312391 4.07668268 12.63252272 +Pt 2.84166909 6.53762265 12.60393196 +Pt 5.66143483 6.5022746 12.65351419 +Pt 8.50106984 6.55077193 12.57758497 +Pt 0.01000338 -0.00475833 14.95645111 +Pt 2.82994717 -0.0119745 14.92580324 +Pt 5.68871239 0.00924121 14.92557282 +Pt 1.41311429 2.43991049 14.9250898 +Pt 4.19853966 2.41221222 14.83390406 +Pt 7.07711381 2.4976889 15.17391161 +Pt 2.86211672 4.90365985 14.92614516 +Pt 5.71040688 4.8688688 15.17681631 +Pt 8.56831001 4.93548989 14.84231319 +C 7.44428292 4.28150953 17.66030324 +C 5.30320456 3.05055897 17.64814884 +C 6.37385512 3.67363336 16.76753735 +H 6.99352834 5.0424726 18.30919513 +H 8.27563293 4.75456549 17.12530234 +H 7.87026637 3.49768608 18.29936579 +H 5.76058101 2.28869226 18.29216265 +H 4.48135342 2.56914565 17.10442369 +H 4.86382543 3.82106858 18.29372723 +""", +) + + +entry( + index = 459, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45088,0.0633454,-7.2404e-05,4.7762e-08,-1.30751e-11,397.588,38.8058], Tmin=(298.15,'K'), Tmax=(857.78,'K')), NASAPolynomial(coeffs=[3.22729,0.0321993,-1.79307e-05,5.41922e-09,-7.32529e-13,-747.926,7.61296], Tmin=(857.78,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(1.94,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267174,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.241568699319197 [kcal/mol] +Sf298: 69.95649203218008 [cal/(mol-K)] +N 11.22015844 11.18351741 11.18351741 +C 10.69553705 10.70674897 10.70674897 +C 11.73976657 11.0163134 11.0163134 +C 13.03903175 11.17986657 11.17986657 +H 10.18675168 9.7630629 9.7630629 +H 11.14502634 10.61813353 10.61813353 +H 9.93098237 11.48811857 11.48811857 +H 11.90819537 11.18798541 11.18798541 +H 10.43795354 10.58537213 10.58537213 +H 13.77923377 11.39359517 11.39359517 +H 13.37728977 11.13101487 11.13101487 +""", +) + + +entry( + index = 460, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.156323,0.0154666,-1.19096e-05,5.28924e-09,-9.88066e-13,-6497.15,8.23047], Tmin=(298.15,'K'), Tmax=(915.259,'K')), NASAPolynomial(coeffs=[1.00042,0.0110695,-5.78183e-06,1.61151e-09,-1.98118e-13,-6736.46,2.60167], Tmin=(915.259,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.6636,'kJ/mol'), Cp0=(8.336,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.828011209275916 [kcal/mol] +Sf298: 22.782994471983642 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00135721 1.63466197 12.58897848 +Pt 2.83373596 1.63416325 12.58974794 +Pt 5.66524763 1.63519633 12.59452561 +Pt 1.41726001 4.08682623 12.5888842 +Pt 4.26531269 4.09610512 12.63114843 +Pt 7.06379236 4.0959884 12.63059392 +Pt 2.83378028 6.53791377 12.5948665 +Pt 5.66455051 6.51932461 12.63129024 +Pt 8.49559896 6.53733389 12.59451621 +Pt 0.00322067 0.0052331 14.9167094 +Pt 2.83590922 0.00471224 14.91695218 +Pt 5.66687852 -0.0004057 14.91773063 +Pt 1.41895928 2.45209394 14.91907949 +Pt 4.24689338 2.44901308 14.91678372 +Pt 7.0864434 2.4486772 14.91655037 +Pt 2.83010551 4.9014562 14.9168434 +Pt 5.66709858 4.90357356 15.15216532 +Pt 8.50296712 4.90144757 14.91629706 +C 5.66587175 4.90293798 17.23947567 +H 6.56323614 5.42353456 17.57109772 +H 5.66782505 3.86475566 17.56981287 +H 4.76589305 5.419504 17.57101328 + + The two lowest frequencies, 0.0 and 66.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 461, + label = "COCON=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00767,0.0735074,-9.67263e-05,7.17581e-08,-2.17759e-11,-37390.3,40.1372], Tmin=(298.15,'K'), Tmax=(787.353,'K')), NASAPolynomial(coeffs=[5.08941,0.0323748,-1.83696e-05,5.41702e-09,-7.12922e-13,-38665.5,3.00874], Tmin=(787.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-311.578,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00267195,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.03220901667112 [kcal/mol] +Sf298: 81.87829522116745 [cal/(mol-K)] +O 11.68350978 11.67049893 11.67049893 +O 13.1153653 11.48094569 11.48094569 +O 14.86956388 10.14081457 10.14081457 +N 14.39786377 10.92583065 10.92583065 +C 12.51060073 12.35527964 12.35527964 +C 10.49012798 11.13733381 11.13733381 +H 11.95408588 13.08558358 13.08558358 +H 13.28927198 12.83176116 12.83176116 +H 9.90429295 10.71282867 10.71282867 +H 10.72586908 10.35595754 10.35595754 +H 9.9157432 11.93092737 11.93092737 +""", +) + + +entry( + index = 462, + label = "CC=CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99177,0.0724976,-8.31681e-05,5.41823e-08,-1.46243e-11,-926.839,42.6567], Tmin=(298.15,'K'), Tmax=(865.982,'K')), NASAPolynomial(coeffs=[3.71139,0.0369124,-2.15229e-05,6.72011e-09,-9.20906e-13,-2260.85,6.60268], Tmin=(865.982,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.30882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.9319157487191051 [kcal/mol] +Sf298: 76.06189851993314 [cal/(mol-K)] +O 15.25973492 12.33393449 12.33393449 +N 13.91378547 12.15096626 12.15096626 +C 11.01900865 12.22679384 12.22679384 +C 11.97173637 11.0675509 11.0675509 +C 13.25013278 11.07486021 11.07486021 +H 11.53101403 13.19358952 13.19358952 +H 10.33483683 12.19283677 12.19283677 +H 10.40118597 12.21674052 12.21674052 +H 11.57621062 10.11424644 10.11424644 +H 13.85950921 10.17926594 10.17926594 +H 13.43119754 13.03991099 13.03991099 +H 15.17144212 12.37489885 12.37489885 +""", +) + + +entry( + index = 463, + label = "O=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86055,0.0725751,-9.2431e-05,6.2577e-08,-1.7075e-11,-99115.3,42.6272], Tmin=(298.15,'K'), Tmax=(865.514,'K')), NASAPolynomial(coeffs=[5.1431,0.0309632,-2.03124e-05,7.02556e-09,-1.02873e-12,-100674,0.490487], Tmin=(865.514,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-825.557,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00241259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -194.23597856140248 [kcal/mol] +Sf298: 76.85500826834668 [cal/(mol-K)] +O 12.03982847 10.51311292 10.51311292 +O 10.13619516 11.94590436 11.94590436 +O 14.16779649 11.02897131 11.02897131 +O 12.73641017 12.24785561 12.24785561 +C 10.67095007 10.73636014 10.73636014 +C 12.95044273 11.34697885 11.34697885 +H 10.71135447 10.643378 10.643378 +H 10.10090722 9.93498469 9.93498469 +H 10.54901078 12.64505905 12.64505905 +H 14.79372774 11.66035196 11.66035196 +""", +) + + +entry( + index = 464, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52207,0.063407,-8.39578e-05,6.37442e-08,-1.97827e-11,30672.6,35.6788], Tmin=(298.15,'K'), Tmax=(775.006,'K')), NASAPolynomial(coeffs=[4.43552,0.0274971,-1.44553e-05,3.95751e-09,-4.96856e-13,29594.2,3.88588], Tmin=(775.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(254.487,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241277,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.813567445561 [kcal/mol] +Sf298: 73.52877627212065 [cal/(mol-K)] +N 11.93897999 10.23713679 10.23713679 +C 10.89876803 10.85628136 10.85628136 +C 15.6819546 10.94621156 10.94621156 +C 14.38871812 10.71606726 10.71606726 +C 13.13821067 10.49884462 10.49884462 +H 11.29873589 11.49359875 11.49359875 +H 10.25099137 11.44899548 11.44899548 +H 10.28552261 10.06416769 10.06416769 +H 16.07552678 11.62878039 11.62878039 +H 16.41375984 10.46583905 10.46583905 +""", +) + + +entry( + index = 465, + label = "COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38772,0.074422,-0.000100743,7.28312e-08,-2.11459e-11,-69241.6,40.4002], Tmin=(298.15,'K'), Tmax=(822.974,'K')), NASAPolynomial(coeffs=[5.90483,0.0292556,-1.84191e-05,6.14183e-09,-8.8696e-13,-70771.1,-2.6204], Tmin=(822.974,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-576.692,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241261,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -134.53715514858646 [kcal/mol] +Sf298: 78.30658094651649 [cal/(mol-K)] +O 11.99431271 11.96537252 11.96537252 +O 13.13489586 12.10707734 12.10707734 +O 15.13647738 11.44183999 11.44183999 +O 13.9791094 10.21315071 10.21315071 +C 10.98568765 11.20734846 11.20734846 +C 14.07168284 11.13918415 11.13918415 +H 10.68615 11.69785455 11.69785455 +H 10.15756437 11.21532077 11.21532077 +H 11.31284185 10.18067074 10.18067074 +H 15.79987103 10.75582215 10.75582215 +""", +) + + +entry( + index = 466, + label = "C=C(O)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5725,0.0712797,-8.88597e-05,6.16612e-08,-1.74539e-11,-38608.2,40.345], Tmin=(298.15,'K'), Tmax=(838.059,'K')), NASAPolynomial(coeffs=[4.62407,0.0321519,-1.8816e-05,5.93352e-09,-8.27292e-13,-39981.9,2.25064], Tmin=(838.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-322.253,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.88108006116614 [kcal/mol] +Sf298: 75.11131861641557 [cal/(mol-K)] +O 13.13164134 10.99699595 10.99699595 +O 12.2738872 12.99548411 12.99548411 +C 14.41831332 11.48864976 11.48864976 +C 12.02100423 11.66995569 11.66995569 +C 10.81808374 11.07919638 11.07919638 +H 14.64058986 12.45919006 12.45919006 +H 14.45789384 11.55954063 11.55954063 +H 15.13129853 10.74629892 10.74629892 +H 9.92342312 11.64923301 11.64923301 +H 10.7317465 10.02230789 10.02230789 +H 11.46250802 13.3943649 13.3943649 +""", +) + + +entry( + index = 467, + label = "OCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55304,0.0723542,-7.29416e-05,4.21206e-08,-1.02759e-11,-49119.7,45.6449], Tmin=(298.15,'K'), Tmax=(930.321,'K')), NASAPolynomial(coeffs=[2.36671,0.0426021,-2.49709e-05,7.74477e-09,-1.03828e-12,-50407.2,12.7609], Tmin=(930.321,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-410.553,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318795,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.04622838997979 [kcal/mol] +Sf298: 76.26882050394417 [cal/(mol-K)] +O 12.91460881 13.121849 13.121849 +O 10.31999639 12.20788059 12.20788059 +C 11.9790342 10.82501532 10.82501532 +C 12.85611372 11.92908017 11.92908017 +C 10.51504926 11.22723453 11.22723453 +H 12.01588754 9.96696918 9.96696918 +H 12.39641988 10.48967436 10.48967436 +H 13.87049551 11.55671987 11.55671987 +H 12.44602975 12.27073188 12.27073188 +H 10.09968017 11.58177342 11.58177342 +H 9.93080249 10.35860744 10.35860744 +H 13.40229979 12.90783731 12.90783731 +H 10.91253652 12.94724507 12.94724507 +""", +) + + +entry( + index = 468, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.271003,0.0254903,-6.29823e-05,7.00361e-08,-2.84821e-11,-28452.4,16.5016], Tmin=(298.15,'K'), Tmax=(630.073,'K')), NASAPolynomial(coeffs=[4.83572,-0.00349093,6.01791e-06,-2.97724e-09,4.90365e-13,-29027.5,-3.41166], Tmin=(630.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.766,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.98734138488899 [kcal/mol] +Sf298: 46.51399648253512 [cal/(mol-K)] +O 10.81207825 10.57729857 10.57729857 +H 10.04921281 9.9861496 9.9861496 +H 11.57565754 9.98699817 9.98699817 +""", +) + + +entry( + index = 469, + label = "C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2873,0.0702833,-6.96369e-05,4.03669e-08,-1.00166e-11,-18606.4,44.1365], Tmin=(298.15,'K'), Tmax=(911.192,'K')), NASAPolynomial(coeffs=[1.95068,0.042898,-2.45528e-05,7.37972e-09,-9.65521e-13,-19743.1,14.6224], Tmin=(911.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.663,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.38401229525351 [kcal/mol] +Sf298: 75.31535490365766 [cal/(mol-K)] +O 13.24599171 10.9830737 10.9830737 +C 14.36591754 11.83351334 11.83351334 +C 15.55556755 10.94859613 10.94859613 +C 12.10189889 11.63682413 11.63682413 +C 10.93287288 11.00678161 11.00678161 +H 14.10170053 12.46041636 12.46041636 +H 14.57745878 12.49194435 12.49194435 +H 16.42112693 11.56605482 11.56605482 +H 15.33845425 10.29770547 10.29770547 +H 15.80790068 10.32610616 10.32610616 +H 12.21177589 12.70357292 12.70357292 +H 10.06289778 11.56129509 11.56129509 +H 10.83235392 9.94744017 9.94744017 +""", +) + + +entry( + index = 470, + label = "N=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.521525,0.0339699,-6.21414e-05,5.60194e-08,-1.93358e-11,-22264.8,23.9192], Tmin=(298.15,'K'), Tmax=(721.353,'K')), NASAPolynomial(coeffs=[4.70361,0.00499781,-1.90019e-06,3.48927e-10,-4.33334e-14,-23018.7,0.417245], Tmin=(721.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.696,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861652,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.44409789373218 [kcal/mol] +Sf298: 57.16769648894209 [cal/(mol-K)] +O 13.05429213 10.13662923 10.13662923 +N 10.69195398 10.48659858 10.48659858 +C 11.88414245 10.24364909 10.24364909 +H 9.97759008 10.0406598 10.0406598 +""", +) + + +entry( + index = 471, + label = "CCC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58548,0.0739812,-8.81469e-05,6.05084e-08,-1.72933e-11,-4170.01,42.6276], Tmin=(298.15,'K'), Tmax=(822.432,'K')), NASAPolynomial(coeffs=[3.93927,0.0373832,-2.13966e-05,6.39979e-09,-8.45382e-13,-5407.72,7.79608], Tmin=(822.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.8696,'kJ/mol'), Cp0=(0.000345324,'J/(mol*K)'), CpInf=(0.002929,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.206413382214547 [kcal/mol] +Sf298: 81.14346314467623 [cal/(mol-K)] +O 13.62713155 9.75577653 9.75577653 +N 14.28826586 11.74241879 11.74241879 +N 14.60479863 12.59420852 12.59420852 +C 11.88149986 11.0995145 11.0995145 +C 11.20031009 12.14883853 12.14883853 +C 13.27826047 10.77502095 10.77502095 +H 11.93454446 11.47204143 11.47204143 +H 11.31884318 10.16453476 10.16453476 +H 11.72135821 13.10617854 13.10617854 +H 10.17413345 12.30676897 12.30676897 +H 11.17322681 11.81411303 11.81411303 +H 15.3614948 13.16644033 13.16644033 +""", +) + + +entry( + index = 472, + label = "ON=C=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20567,0.0641057,-9.83868e-05,7.84642e-08,-2.46115e-11,24914.8,33.3018], Tmin=(298.15,'K'), Tmax=(777.753,'K')), NASAPolynomial(coeffs=[6.61408,0.0187443,-1.08991e-05,3.47049e-09,-5.04947e-13,23542.9,-7.03135], Tmin=(777.753,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(206.936,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189611,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.42082571033644 [kcal/mol] +Sf298: 71.76684502787656 [cal/(mol-K)] +O 15.58889591 10.70022178 10.70022178 +N 14.42282533 9.93041476 9.93041476 +C 10.87552503 11.37545016 11.37545016 +C 12.11087832 10.91697852 10.91697852 +C 13.32114053 10.53122402 10.53122402 +H 10.65450442 12.41414635 12.41414635 +H 10.03520931 10.72377279 10.72377279 +H 15.30200449 11.61443427 11.61443427 +""", +) + + +entry( + index = 473, + label = "CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24594,0.0750341,-8.51694e-05,5.41146e-08,-1.42512e-11,-79650.8,44.5459], Tmin=(298.15,'K'), Tmax=(880.706,'K')), NASAPolynomial(coeffs=[3.69377,0.0389731,-2.37505e-05,7.62205e-09,-1.05359e-12,-81049.3,7.25005], Tmin=(880.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-664.021,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292983,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -155.47052596159628 [kcal/mol] +Sf298: 78.26441582579915 [cal/(mol-K)] +O 12.28507688 10.56411677 10.56411677 +O 14.45375803 10.79803768 10.79803768 +O 13.427859 11.06622902 11.06622902 +C 11.00736336 10.62078616 10.62078616 +C 10.49281703 12.04553019 12.04553019 +C 13.37681927 10.83345751 10.83345751 +H 11.14265293 10.18117093 10.18117093 +H 10.35425924 9.98688874 9.98688874 +H 9.50798708 12.0491946 12.0491946 +H 10.39630806 12.47927707 12.47927707 +H 11.15863413 12.66844512 12.66844512 +H 15.22412981 10.98641204 10.98641204 +""", +) + + +entry( + index = 474, + label = "O=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66836,0.0783008,-0.000111397,8.03893e-08,-2.29224e-11,-122911,42.1014], Tmin=(298.15,'K'), Tmax=(839.693,'K')), NASAPolynomial(coeffs=[7.19357,0.0265574,-1.89623e-05,7.00034e-09,-1.07206e-12,-124735,-8.40318], Tmin=(839.693,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1023.06,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00215452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -241.17273507159555 [kcal/mol] +Sf298: 79.99239630325079 [cal/(mol-K)] +O 13.24200057 10.02846298 10.02846298 +O 15.41026979 10.11762238 10.11762238 +O 11.07284843 9.80601249 9.80601249 +O 14.49474229 11.14156819 11.14156819 +O 11.94460505 11.89961955 11.89961955 +C 14.40430516 10.52665672 10.52665672 +C 12.06089321 10.71873524 10.71873524 +H 16.23517975 10.39590874 10.39590874 +H 10.23744635 10.29460367 10.29460367 +""", +) + + +entry( + index = 475, + label = "O=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93573,0.0806387,-0.000104307,7.253e-08,-2.0427e-11,-92390.8,44.0693], Tmin=(298.15,'K'), Tmax=(840.016,'K')), NASAPolynomial(coeffs=[5.69964,0.0347574,-2.23782e-05,7.50941e-09,-1.0762e-12,-94009.6,-0.736108], Tmin=(840.016,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-769.492,'kJ/mol'), Cp0=(0.000344722,'J/(mol*K)'), CpInf=(0.00267142,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -180.37849655069087 [kcal/mol] +Sf298: 82.75829156010425 [cal/(mol-K)] +O 12.90060694 11.3488181 11.3488181 +O 15.01114824 11.82937228 11.82937228 +O 11.41557412 13.30413982 13.30413982 +O 13.7813623 11.16527516 11.16527516 +C 11.60948111 11.02866005 11.02866005 +C 10.93511002 12.20194688 12.20194688 +C 13.88245909 11.43071525 11.43071525 +H 11.00275586 10.72128841 10.72128841 +H 11.66623902 10.19397022 10.19397022 +H 9.92359573 11.95384618 11.95384618 +H 15.69943851 11.8715512 11.8715512 +""", +) + + +entry( + index = 476, + label = "COCOC=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77221,0.084257,-0.000105074,7.47687e-08,-2.19956e-11,-43390.5,44.2171], Tmin=(298.15,'K'), Tmax=(804.455,'K')), NASAPolynomial(coeffs=[5.05805,0.0403521,-2.32121e-05,6.93093e-09,-9.14547e-13,-44811.2,3.53725], Tmin=(804.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-361.856,'kJ/mol'), Cp0=(0.000344865,'J/(mol*K)'), CpInf=(0.00318931,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.59469206967745 [kcal/mol] +Sf298: 87.01140314810588 [cal/(mol-K)] +O 11.87285875 12.38556731 12.38556731 +O 13.96520674 11.6248419 11.6248419 +O 16.78209114 12.33492494 12.33492494 +C 12.70230418 11.76121752 11.76121752 +C 10.51103201 12.43234289 12.43234289 +C 14.91239215 10.98394985 10.98394985 +C 15.89255288 11.70214742 11.70214742 +H 12.31622664 10.76366478 10.76366478 +H 12.82485899 12.37547653 12.37547653 +H 10.10134766 11.42229033 11.42229033 +H 9.96355209 12.95104262 12.95104262 +H 10.40401102 12.98428486 12.98428486 +H 14.87621939 9.9102871 9.9102871 +""", +) + + +entry( + index = 477, + label = "ONC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81747,0.0537375,-6.83641e-05,4.69855e-08,-1.30227e-11,-728.109,36.1223], Tmin=(298.15,'K'), Tmax=(856.676,'K')), NASAPolynomial(coeffs=[3.82452,0.0227214,-1.40506e-05,4.71422e-09,-6.85549e-13,-1866,5.10672], Tmin=(856.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.10034,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.5997362767602958 [kcal/mol] +Sf298: 66.44816510973334 [cal/(mol-K)] +O 9.94371347 10.79417564 10.79417564 +N 10.70874615 11.96556504 11.96556504 +N 12.56677419 10.62765719 10.62765719 +C 12.06876962 11.80783502 11.80783502 +H 10.29020039 12.74383349 12.74383349 +H 12.60703674 12.75771219 12.75771219 +H 10.65128099 10.12266513 10.12266513 +H 13.58149979 10.6392054 10.6392054 +""", +) + + +entry( + index = 478, + label = "CCCNC", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.8929,0.0744417,-6.0455e-05,2.96032e-08,-6.52916e-12,-5665.13,47.9695], Tmin=(298.15,'K'), Tmax=(969.03,'K')), NASAPolynomial(coeffs=[0.00824562,0.0542093,-2.91344e-05,8.05411e-09,-9.69356e-13,-6614.94,24.4788], Tmin=(969.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.5376,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396367,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.53673496531519 [kcal/mol] +Sf298: 79.17387842214576 [cal/(mol-K)] +N 14.4758736 11.30153632 11.30153632 +C 12.01134999 11.01507982 11.01507982 +C 13.27317789 11.42356892 11.42356892 +C 10.74152955 11.22669668 11.22669668 +C 15.70549352 11.62294577 11.62294577 +H 12.09144722 9.95974609 9.95974609 +H 11.95541447 11.59105934 11.59105934 +H 13.18947855 12.47357504 12.47357504 +H 13.34434529 10.83305393 10.83305393 +H 9.85282542 10.91253349 10.91253349 +H 10.77570287 10.65686716 10.65686716 +H 10.61630966 12.28174374 12.28174374 +H 15.85386156 11.02958226 11.02958226 +H 16.56575438 11.46844614 11.46844614 +H 15.68722801 12.67805278 12.67805278 +H 14.53714805 10.35325662 10.35325662 +""", +) + + +entry( + index = 479, + label = "C=C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.23824,0.0780672,-9.30513e-05,6.14605e-08,-1.66511e-11,32859,42.4315], Tmin=(298.15,'K'), Tmax=(865.531,'K')), NASAPolynomial(coeffs=[4.5192,0.0375923,-2.29014e-05,7.42425e-09,-1.0421e-12,31343.1,1.44722], Tmin=(865.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(271.539,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292984,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.2701268249864 [kcal/mol] +Sf298: 75.36980843000313 [cal/(mol-K)] +C 11.97584202 11.2338059 11.2338059 +C 12.98079747 10.99034952 10.99034952 +C 10.65850683 11.34950912 11.34950912 +C 16.80955463 10.76154923 10.76154923 +C 14.2856714 10.89054318 10.89054318 +C 15.51530195 10.82882486 10.82882486 +H 12.33236183 11.32903185 11.32903185 +H 12.63593208 10.88869755 10.88869755 +H 9.94879582 11.5363051 11.5363051 +H 10.26017023 11.26226915 11.26226915 +H 17.53792243 10.59643689 10.59643689 +H 17.18439976 10.87484431 10.87484431 +""", +) + + +entry( + index = 480, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.129,0.0625381,-8.05413e-05,5.60489e-08,-1.57631e-11,-74363,38.8347], Tmin=(298.15,'K'), Tmax=(843.951,'K')), NASAPolynomial(coeffs=[4.46497,0.0265454,-1.65692e-05,5.51482e-09,-7.93535e-13,-75644.8,3.48661], Tmin=(843.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.372,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.31642692544207 [kcal/mol] +Sf298: 72.59660488991122 [cal/(mol-K)] +O 10.17989131 11.05620951 11.05620951 +O 13.6556278 12.07875368 12.07875368 +O 12.69832675 10.03200309 10.03200309 +C 11.27046159 11.95091031 11.95091031 +C 12.59543142 11.23220521 11.23220521 +H 11.2025096 12.72459511 12.72459511 +H 11.26696777 12.46204485 12.46204485 +H 10.55430323 10.17074931 10.17074931 +H 14.46111939 11.54307418 11.54307418 +""", +) + + +entry( + index = 481, + label = "1Ou0p2c0{3,D}2Nu0p1c0{3,S}{4,S}{5,S}{6,vdW}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,vdW} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.07755,0.0282533,-3.74839e-05,2.78139e-08,-8.5169e-12,-4576.36,3.65618], Tmin=(298.15,'K'), Tmax=(759.038,'K')), NASAPolynomial(coeffs=[3.73692,0.0142387,-9.78798e-06,3.48803e-09,-5.04694e-13,-4980.07,-8.44049], Tmin=(759.038,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.3966,'kJ/mol'), Cp0=(8.32786,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.519158094640464 [kcal/mol] +Sf298: 33.342950419533985 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01598093 1.64050521 12.62551494 +Pt 2.83253187 1.62963651 12.58376612 +Pt 5.67496138 1.63878547 12.62256835 +Pt 1.41643749 4.08580804 12.59584256 +Pt 4.24719293 4.08412121 12.59696619 +Pt 7.07872956 4.07003624 12.62508521 +Pt 2.8320983 6.53600607 12.59834298 +Pt 5.663092 6.53832969 12.58799726 +Pt 8.49181628 6.53659866 12.58593241 +Pt 0.01231833 -0.0209087 14.92250288 +Pt 2.83485688 -0.00453554 14.92400401 +Pt 5.6566096 -0.02151407 14.9185163 +Pt 1.44217605 2.44707437 14.90654824 +Pt 4.23311374 2.44875408 14.91728721 +Pt 7.08532174 2.4471497 15.03667901 +Pt 2.83500629 4.90013929 14.93107941 +Pt 5.65588164 4.91463152 14.91863591 +Pt 8.50725914 4.91683517 14.91879949 +O 8.77706982 3.16984024 18.37033274 +N 6.93973213 2.46317622 17.281956 +N 8.20492987 2.16716064 18.03991546 +H 6.28535761 1.70806251 17.48510801 +H 6.57111735 3.38059319 17.54676113 + + The two lowest frequencies, 0.0 and 62.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 482, + label = "CONC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04652,0.0572027,-5.95847e-05,3.80066e-08,-1.04634e-11,-5633.63,38.4227], Tmin=(298.15,'K'), Tmax=(837.876,'K')), NASAPolynomial(coeffs=[1.79997,0.0340616,-1.81492e-05,5.0321e-09,-6.22892e-13,-6445.64,15.8993], Tmin=(837.876,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.0256,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267083,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.857322195955232 [kcal/mol] +Sf298: 71.10576354606636 [cal/(mol-K)] +O 13.15079265 10.58522011 10.58522011 +N 12.12502615 11.28130202 11.28130202 +C 10.86365324 11.11052864 11.11052864 +C 14.28482091 11.44707396 11.44707396 +H 10.90418343 11.69433767 11.69433767 +H 10.64068404 10.06568977 10.06568977 +H 10.06606471 11.50867827 11.50867827 +H 14.98825168 10.90148167 10.90148167 +H 14.01260262 12.39461955 12.39461955 +H 14.74675463 11.65323155 11.65323155 +H 12.07873984 10.71182087 10.71182087 +""", +) + + +entry( + index = 483, + label = "O=NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78789,0.0695902,-0.000104176,7.91698e-08,-2.36685e-11,-44788.8,37.9007], Tmin=(298.15,'K'), Tmax=(808.491,'K')), NASAPolynomial(coeffs=[6.98953,0.0212193,-1.44376e-05,5.17765e-09,-7.90017e-13,-46369.8,-7.19166], Tmin=(808.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-372.965,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00189522,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.05317453197328 [kcal/mol] +Sf298: 77.0675701562951 [cal/(mol-K)] +O 13.96202628 11.99883632 11.99883632 +O 12.9112927 9.96713649 9.96713649 +O 10.1349935 10.4318908 10.4318908 +N 11.71907355 11.9713548 11.9713548 +N 10.35477147 11.60633451 11.60633451 +C 12.86769893 11.17087969 11.17087969 +H 11.82365776 12.97183135 12.97183135 +H 14.74103993 11.41885929 11.41885929 +""", +) + + +entry( + index = 484, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.07764,0.0434776,-5.61231e-05,4.02906e-08,-1.17125e-11,-47948.6,32.6102], Tmin=(298.15,'K'), Tmax=(823.603,'K')), NASAPolynomial(coeffs=[3.10823,0.0182902,-1.02481e-05,3.15533e-09,-4.3979e-13,-48802.8,8.59799], Tmin=(823.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-399.333,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.5147701141898 [kcal/mol] +Sf298: 62.736819488839544 [cal/(mol-K)] +O 10.0443454 11.7637329 11.7637329 +O 12.26687017 11.29516805 11.29516805 +C 10.99487117 10.76382038 10.76382038 +H 11.04350378 10.11800691 10.11800691 +H 10.68792335 10.18991059 10.18991059 +H 9.89339916 12.30858286 12.30858286 +H 12.61225883 11.75565708 11.75565708 +""", +) + + +entry( + index = 485, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.366144,0.0249509,-2.99694e-05,2.11889e-08,-6.28039e-12,-16058.3,6.23113], Tmin=(298.15,'K'), Tmax=(779.355,'K')), NASAPolynomial(coeffs=[2.53703,0.0138091,-8.52548e-06,2.84586e-09,-3.96432e-13,-16396.7,-3.70097], Tmin=(779.355,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.46,'kJ/mol'), Cp0=(8.31766,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.94095017101471 [kcal/mol] +Sf298: 29.005806926591138 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01570015 1.64179056 12.63759191 +Pt 2.83186834 1.6289703 12.58674869 +Pt 5.67562351 1.63615647 12.6242457 +Pt 1.4206394 4.08424147 12.60045292 +Pt 4.24873948 4.08363572 12.59966256 +Pt 7.08170339 4.07162923 12.62533965 +Pt 2.83454588 6.53317638 12.60030325 +Pt 5.66610569 6.53877114 12.58691562 +Pt 8.49424584 6.53642316 12.58658649 +Pt 0.02503656 -0.03601385 14.92291823 +Pt 2.84316517 -0.01052856 14.93213084 +Pt 5.66175651 -0.03049979 14.92144877 +Pt 1.45687792 2.4427654 14.92104974 +Pt 4.2378848 2.44332108 14.91946157 +Pt 7.11078374 2.42926533 15.02089063 +Pt 2.84286869 4.89347886 14.94155243 +Pt 5.66178108 4.91121805 14.92011404 +Pt 8.51599767 4.91381815 14.92259924 +O 8.03192671 2.01976681 17.93048193 +N 6.90677199 2.52711777 17.16714101 +H 6.76720677 3.51090096 17.40462451 +H 6.07664838 1.98489981 17.41353898 +H 7.80682465 2.17548373 18.86583442 + + The two lowest frequencies, 0.0 and 69.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 486, + label = "O=C=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85101,0.0778764,-9.59419e-05,6.62638e-08,-1.87834e-11,-35960.1,42.7229], Tmin=(298.15,'K'), Tmax=(833.66,'K')), NASAPolynomial(coeffs=[4.77397,0.0364895,-2.14688e-05,6.70393e-09,-9.21051e-13,-37398,2.68222], Tmin=(833.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.308,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292992,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.30886363867025 [kcal/mol] +Sf298: 80.04074750762263 [cal/(mol-K)] +O 11.01526632 13.03275296 13.03275296 +O 14.0741397 12.68676645 12.68676645 +C 11.4039629 10.60344711 10.60344711 +C 10.84773198 11.84598864 11.84598864 +C 12.87248899 10.7100642 10.7100642 +C 13.47252404 11.77806851 11.77806851 +H 10.79646638 10.38624064 10.38624064 +H 11.2763185 9.74869375 9.74869375 +H 11.39650078 12.04393643 12.04393643 +H 9.7899114 11.69363449 11.69363449 +H 13.50755266 9.83498288 9.83498288 +H 10.43828435 12.9672429 12.9672429 +""", +) + + +entry( + index = 487, + label = "CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4901,0.0517496,-6.04488e-05,4.16081e-08,-1.20166e-11,849.114,36.0393], Tmin=(298.15,'K'), Tmax=(813.938,'K')), NASAPolynomial(coeffs=[2.54671,0.026999,-1.48402e-05,4.25499e-09,-5.44716e-13,29.1118,12.7761], Tmin=(813.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.2346,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.8710845177265396 [kcal/mol] +Sf298: 69.42033180492086 [cal/(mol-K)] +O 13.95837005 9.97711813 9.97711813 +N 13.02191366 10.44796863 10.44796863 +C 12.07033668 11.24766277 11.24766277 +C 10.67838514 10.61935825 10.61935825 +H 12.06722486 12.24119015 12.24119015 +H 12.44113448 11.30786732 11.30786732 +H 10.37755857 10.51134715 10.51134715 +H 10.66525279 9.63461438 9.63461438 +H 9.95044299 11.25369888 11.25369888 +""", +) + + +entry( + index = 488, + label = "NN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48499,0.0572957,-9.33793e-05,7.85439e-08,-2.58343e-11,12928.4,30.9375], Tmin=(298.15,'K'), Tmax=(747.069,'K')), NASAPolynomial(coeffs=[6.46562,0.0147276,-7.91219e-06,2.27776e-09,-3.13398e-13,11740.5,-5.1015], Tmin=(747.069,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(107.702,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163733,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.51432938052758 [kcal/mol] +Sf298: 71.63316294961479 [cal/(mol-K)] +O 15.51101705 10.92227521 10.92227521 +N 10.82677783 10.81880294 10.81880294 +N 11.99701605 10.42773364 10.42773364 +C 13.0529547 10.99748351 10.99748351 +C 14.33552935 10.83388851 10.83388851 +H 10.74953175 11.54618331 11.54618331 +H 10.00949492 10.40246154 10.40246154 +""", +) + + +entry( + index = 489, + label = "C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11443,0.048585,-6.57708e-05,4.83111e-08,-1.43001e-11,13672.7,34.2549], Tmin=(298.15,'K'), Tmax=(809.256,'K')), NASAPolynomial(coeffs=[3.79324,0.0193835,-1.16422e-05,3.71814e-09,-5.23695e-13,12716.6,7.00431], Tmin=(809.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(113.121,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00163702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.228265075676465 [kcal/mol] +Sf298: 67.89240683462427 [cal/(mol-K)] +O 10.1111404 10.08094517 10.08094517 +N 10.20165913 11.1337116 11.1337116 +C 11.56291203 11.52890435 11.52890435 +C 12.66673184 10.85903644 10.85903644 +H 11.57374024 12.44054245 12.44054245 +H 12.5964969 9.94960571 9.94960571 +H 13.64881972 11.20394339 11.20394339 +""", +) + + +entry( + index = 490, + label = "NCN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27169,0.0531282,-7.17019e-05,5.34244e-08,-1.60641e-11,5343.77,34.5178], Tmin=(298.15,'K'), Tmax=(799.908,'K')), NASAPolynomial(coeffs=[4.1026,0.0212532,-1.19298e-05,3.60875e-09,-4.9499e-13,4323.99,5.18866], Tmin=(799.908,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.8527,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.899123308459313 [kcal/mol] +Sf298: 68.88433509908367 [cal/(mol-K)] +O 10.44627058 10.07575954 10.07575954 +N 12.48335094 11.5282877 11.5282877 +N 10.04269121 11.14482512 11.14482512 +C 11.14550126 12.0206245 12.0206245 +H 10.74187424 12.23561807 12.23561807 +H 11.07994013 12.94749655 12.94749655 +H 12.84132937 11.31432478 11.31432478 +H 12.53735248 10.67332577 10.67332577 +""", +) + + +entry( + index = 491, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78744,0.0554736,-5.7398e-05,3.75514e-08,-1.0753e-11,2010.88,37.3834], Tmin=(298.15,'K'), Tmax=(806.704,'K')), NASAPolynomial(coeffs=[1.54182,0.0340087,-1.74884e-05,4.57204e-09,-5.33337e-13,1312.35,17.4268], Tmin=(806.704,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.7141,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267163,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.371037139445643 [kcal/mol] +Sf298: 71.13345276575754 [cal/(mol-K)] +N 12.86632981 10.86221488 10.86221488 +C 10.55328935 11.59646114 11.59646114 +C 14.25701443 11.02708807 11.02708807 +C 12.00724163 11.68465223 11.68465223 +H 10.36193843 10.72971487 10.72971487 +H 10.23371084 12.50233409 12.50233409 +H 9.94526831 11.52885727 11.52885727 +H 14.87388447 11.14028978 11.14028978 +H 14.59461682 10.11782567 10.11782567 +H 14.43135215 11.88697619 11.88697619 +H 12.29690866 12.50805184 12.50805184 +""", +) + + +entry( + index = 492, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.627664,0.0235859,-2.90322e-05,2.06239e-08,-6.16159e-12,2627.45,0.906907], Tmin=(298.15,'K'), Tmax=(768.935,'K')), NASAPolynomial(coeffs=[1.3845,0.0131186,-8.61315e-06,2.92059e-09,-4.05808e-13,2318,-8.27193], Tmin=(768.935,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(21.8851,'kJ/mol'), Cp0=(2.40526e-09,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.496836742071653 [kcal/mol] +Sf298: 6.439221881317781 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0259392 1.65196118 12.60213627 +Pt 2.8380267 1.63030086 12.57052382 +Pt 5.68037534 1.65608654 12.67481974 +Pt 1.38709898 4.0993294 12.60207338 +Pt 4.21637474 4.09147561 12.5832579 +Pt 7.05468704 4.10017151 12.60342319 +Pt 2.80779867 6.55141977 12.59995972 +Pt 5.64261427 6.56186378 12.58336721 +Pt 8.48433458 6.51271412 12.6747571 +Pt -0.07064328 0.03714333 14.92509375 +Pt 2.75490943 0.05318706 14.94682592 +Pt 5.59754895 0.03861508 14.96418466 +Pt 1.42461354 2.44540893 14.86348172 +Pt 4.16219608 2.49041417 14.94647915 +Pt 6.94941986 2.47413827 15.03217293 +Pt 2.76308182 4.9449358 14.92501758 +Pt 5.53169863 4.97862924 14.87527488 +Pt 8.41140421 5.00656234 15.03109207 +N 7.80738396 3.66817684 16.43448903 +C 7.8223376 3.65945441 17.70745368 +H 8.30261754 4.46727419 18.25745109 +H 7.36134539 2.84002824 18.25655895 +""", +) + + +entry( + index = 493, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87209,0.079974,-8.21799e-05,4.84215e-08,-1.20645e-11,-59919.5,47.0676], Tmin=(298.15,'K'), Tmax=(912.793,'K')), NASAPolynomial(coeffs=[2.70921,0.046752,-2.75868e-05,8.54945e-09,-1.14431e-12,-61303.6,11.1838], Tmin=(912.793,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.42,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.16320052806525 [kcal/mol] +Sf298: 79.28447310346024 [cal/(mol-K)] +O 14.69317907 11.40385108 11.40385108 +O 13.41088779 12.26981379 12.26981379 +C 10.96632618 11.69212827 11.69212827 +C 12.33378847 11.12219012 11.12219012 +C 10.77842107 13.15650841 13.15650841 +C 13.4892135 11.67993031 11.67993031 +H 10.19826624 11.07843571 11.07843571 +H 10.82859501 11.58598721 11.58598721 +H 12.35378275 10.03674938 10.03674938 +H 12.54438078 11.27613816 11.27613816 +H 11.50673656 13.80259275 13.80259275 +H 10.88926246 13.2784397 13.2784397 +H 9.78144 13.5089335 13.5089335 +H 15.38115428 11.75333476 11.75333476 +""", +) + + +entry( + index = 494, + label = "CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86769,0.0599069,-7.30659e-05,5.14209e-08,-1.49439e-11,-22626.8,37.4256], Tmin=(298.15,'K'), Tmax=(816.626,'K')), NASAPolynomial(coeffs=[3.51108,0.0286634,-1.56789e-05,4.57358e-09,-6.02675e-13,-23668.6,7.94363], Tmin=(816.626,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.063,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.46966272465616 [kcal/mol] +Sf298: 71.7782508076209 [cal/(mol-K)] +O 13.24713537 11.03521535 11.03521535 +O 13.97057503 11.74071738 11.74071738 +C 11.9933933 10.5915227 10.5915227 +C 10.98798736 11.70944886 11.70944886 +H 12.18123334 10.01605705 10.01605705 +H 11.64849477 9.90275338 9.90275338 +H 10.81577127 12.27783284 12.27783284 +H 10.03400794 11.28658097 11.28658097 +H 11.3366087 12.38910665 12.38910665 +H 14.06306601 12.61826064 12.61826064 +""", +) + + +entry( + index = 495, + label = "OCONO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33821,0.0706809,-9.44298e-05,6.79699e-08,-1.96434e-11,-35515.6,39.7306], Tmin=(298.15,'K'), Tmax=(828.3,'K')), NASAPolynomial(coeffs=[5.5293,0.0278562,-1.6873e-05,5.54441e-09,-8.0101e-13,-36984.5,-1.37911], Tmin=(828.3,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-296.335,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241327,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.72442655521505 [kcal/mol] +Sf298: 75.7988845518663 [cal/(mol-K)] +O 12.37933236 10.6050936 10.6050936 +O 14.47021258 11.09061445 11.09061445 +O 10.31316648 11.47219923 11.47219923 +N 11.11874213 11.09668664 11.09668664 +C 13.18242748 11.60167047 11.60167047 +H 12.78856853 11.76931418 11.76931418 +H 13.15238556 12.53249229 12.53249229 +H 11.31647245 12.03447809 12.03447809 +H 14.85052286 10.95438218 10.95438218 +H 9.76914853 10.68076816 10.68076816 +""", +) + + +entry( + index = 496, + label = "NNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.02187,0.0625343,-8.01567e-05,5.75241e-08,-1.67232e-11,36705.1,38.1677], Tmin=(298.15,'K'), Tmax=(824.608,'K')), NASAPolynomial(coeffs=[4.42662,0.0263991,-1.44178e-05,4.37046e-09,-6.06522e-13,35476.8,3.67026], Tmin=(824.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(304.196,'kJ/mol'), Cp0=(0.000344796,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 75.47347180513009 [kcal/mol] +Sf298: 72.53772727377041 [cal/(mol-K)] +N 12.97005955 10.28199419 10.28199419 +N 11.99991675 10.71433949 10.71433949 +N 14.30183031 10.52055384 10.52055384 +N 10.68712136 10.31470844 10.31470844 +H 12.84423417 10.85009847 10.85009847 +H 12.02459232 11.73949054 11.73949054 +H 14.40188877 11.4405996 11.4405996 +H 14.50310259 9.82810046 9.82810046 +H 10.12594217 11.11507509 11.11507509 +H 10.23307169 9.86282927 9.86282927 +""", +) + + +entry( + index = 497, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51484,0.0391981,-4.28327e-05,2.52044e-08,-6.09455e-12,-2438.33,9.2479], Tmin=(298.15,'K'), Tmax=(940.596,'K')), NASAPolynomial(coeffs=[1.72366,0.0211691,-1.40746e-05,4.81678e-09,-6.74487e-13,-3235.49,-10.9398], Tmin=(940.596,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-21.4775,'kJ/mol'), Cp0=(1.4447e-05,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.5338247805080356 [kcal/mol] +Sf298: 9.757404773206774 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00042702 1.64764142 12.61499867 +Pt 2.85379256 1.64758001 12.62280628 +Pt 5.67104676 1.64538056 12.62088385 +Pt 1.42431329 4.08885938 12.59712721 +Pt 4.2605511 4.08865219 12.62097198 +Pt 7.08307226 4.089542 12.62129168 +Pt 2.84249516 6.5450283 12.59562764 +Pt 5.6736275 6.5316854 12.61492094 +Pt 8.50000048 6.54498086 12.59680532 +Pt 0.0174934 0.00997354 14.92518797 +Pt 2.84572167 0.00779402 14.93553153 +Pt 5.67672576 -0.02079384 14.91979421 +Pt 1.42966422 2.46047762 14.93570761 +Pt 4.22660021 2.44016864 15.05760998 +Pt 7.12514917 2.44297535 15.04251283 +Pt 2.82045733 4.92675286 14.92017169 +Pt 5.67836913 4.94924632 15.0425491 +Pt 8.53583985 4.92839033 14.92432788 +C 5.79535351 3.34588951 17.62288383 +C 4.90826311 2.83413643 18.49636053 +C 5.67112967 3.27407554 16.180664 +H 6.68450033 3.85956548 17.98209545 +H 4.01575717 2.31839098 18.16163773 +H 5.06543683 2.92508504 19.56380242 +""", +) + + +entry( + index = 498, + label = "[O-]N=[NH+]O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8595,0.0486155,-7.33004e-05,5.66553e-08,-1.72266e-11,-4252.37,32.2018], Tmin=(298.15,'K'), Tmax=(797.797,'K')), NASAPolynomial(coeffs=[4.92283,0.0146118,-9.37042e-06,3.23561e-09,-4.87581e-13,-5334.6,1.01285], Tmin=(797.797,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.6789,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.34091738068917 [kcal/mol] +Sf298: 66.18712500902699 [cal/(mol-K)] +O 12.7678013 11.12722741 11.12722741 +O 10.65978645 9.9141428 9.9141428 +N 11.57552983 11.80112303 11.80112303 +N 10.46276029 11.13800425 11.13800425 +H 11.51478624 12.71911417 12.71911417 +H 12.47232226 10.20217456 10.20217456 +""", +) + + +entry( + index = 499, + label = "C=CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.68146,0.0843199,-7.658e-05,3.99621e-08,-8.96124e-12,3913.17,50.281], Tmin=(298.15,'K'), Tmax=(984.636,'K')), NASAPolynomial(coeffs=[1.58848,0.054789,-3.15966e-05,9.50796e-09,-1.22961e-12,2481.39,15.3196], Tmin=(984.636,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.6536,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396443,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.657610429124855 [kcal/mol] +Sf298: 79.43861125244939 [cal/(mol-K)] +C 11.76878589 10.79720229 10.79720229 +C 10.94474127 12.07950277 12.07950277 +C 13.23593919 10.91664153 10.91664153 +C 13.89309481 12.02944261 12.02944261 +C 15.31815923 12.08550937 12.08550937 +C 15.97294906 13.19401066 13.19401066 +H 11.65557873 10.39184039 10.39184039 +H 11.34893539 10.02226926 10.02226926 +H 9.89518165 11.87935482 11.87935482 +H 11.00087841 12.49011203 12.49011203 +H 11.29198218 12.84919323 12.84919323 +H 13.80995101 9.99789687 9.99789687 +H 15.87616596 11.16075229 11.16075229 +H 13.35257773 12.96436467 12.96436467 +H 17.04040909 13.19422858 13.19422858 +H 15.4539727 14.1364148 14.1364148 +""", +) + + +entry( + index = 500, + label = "C=C(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61369,0.0757977,-0.000102533,7.32659e-08,-2.09428e-11,-60930.6,40.7943], Tmin=(298.15,'K'), Tmax=(835.437,'K')), NASAPolynomial(coeffs=[6.12872,0.0291553,-1.87942e-05,6.44828e-09,-9.49453e-13,-62558.5,-4.45625], Tmin=(835.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-507.75,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -118.06339039215437 [kcal/mol] +Sf298: 77.19661857362445 [cal/(mol-K)] +O 12.9126422 11.87147623 11.87147623 +O 11.42852883 13.2003297 13.2003297 +O 14.09185063 11.16413521 11.16413521 +C 11.69718559 11.94754975 11.94754975 +C 10.90004969 10.89808334 10.89808334 +C 14.0374399 11.45609659 11.45609659 +H 11.20853015 9.92517155 9.92517155 +H 9.94903857 11.01263806 11.01263806 +H 14.87035782 11.44922353 11.44922353 +H 12.01315568 13.83039337 13.83039337 +""", +) + + +entry( + index = 501, + label = "CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12035,0.0454374,-5.58238e-05,4.01163e-08,-1.18958e-11,-7198.98,32.986], Tmin=(298.15,'K'), Tmax=(805.173,'K')), NASAPolynomial(coeffs=[2.71596,0.0214127,-1.10697e-05,3.06316e-09,-3.91768e-13,-7977.84,10.7014], Tmin=(805.173,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.515,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.384802440412768 [kcal/mol] +Sf298: 64.18338012125108 [cal/(mol-K)] +O 13.00639814 10.95927851 10.95927851 +N 11.88832764 11.86954711 11.86954711 +C 10.67452525 11.04928496 11.04928496 +H 9.87703331 11.6842579 11.6842579 +H 10.40416165 10.73350622 10.73350622 +H 10.78066248 10.16202 10.16202 +H 12.10972977 12.16556876 12.16556876 +H 13.39817946 11.37215872 11.37215872 +""", +) + + +entry( + index = 502, + label = "CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2126,0.062104,-4.74211e-05,2.17366e-08,-4.53031e-12,-12195.1,43.7543], Tmin=(298.15,'K'), Tmax=(1005.6,'K')), NASAPolynomial(coeffs=[-0.379432,0.0468553,-2.46733e-05,6.65457e-09,-7.8045e-13,-12966,25.2404], Tmin=(1005.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-103.56,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344691,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.999442488261675 [kcal/mol] +Sf298: 72.21288320050854 [cal/(mol-K)] +C 11.61565218 11.54461974 11.54461974 +C 13.03339709 11.00774799 11.00774799 +C 10.72313947 11.58717763 11.58717763 +C 13.8787125 11.88606091 11.88606091 +H 11.68753796 12.55174082 12.55174082 +H 11.13458833 10.92304561 10.92304561 +H 12.96448041 9.99490174 9.99490174 +H 13.54718258 10.90842836 10.90842836 +H 9.7145674 11.92381477 11.92381477 +H 11.11598969 12.26899738 12.26899738 +H 10.64051053 10.59587257 10.59587257 +H 13.46206519 11.93548019 11.93548019 +H 13.94340007 12.90876507 12.90876507 +H 14.8965933 11.49951462 11.49951462 +""", +) + + +entry( + index = 503, + label = "C=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2785,0.0669659,-0.000113588,9.9706e-08,-3.41408e-11,22002.1,29.3127], Tmin=(298.15,'K'), Tmax=(721.169,'K')), NASAPolynomial(coeffs=[7.89549,0.0160805,-7.74575e-06,1.86001e-09,-2.20628e-13,20679,-11.9475], Tmin=(721.169,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(183.54,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.24203450615645 [kcal/mol] +Sf298: 75.02380006153996 [cal/(mol-K)] +O 16.88755023 10.74344922 10.74344922 +C 10.5873407 10.29610154 10.29610154 +C 11.90624846 10.35613029 10.35613029 +C 13.17345243 10.40597952 10.40597952 +C 14.45954515 10.4292973 10.4292973 +C 15.71427109 10.61728277 10.61728277 +H 10.0025376 9.80799142 9.80799142 +H 10.02761745 10.73110556 10.73110556 +""", +) + + +entry( + index = 504, + label = "CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55284,0.072668,-6.32875e-05,3.34556e-08,-7.88703e-12,-28917.7,46.4254], Tmin=(298.15,'K'), Tmax=(926.725,'K')), NASAPolynomial(coeffs=[0.565699,0.0505767,-2.75333e-05,7.73686e-09,-9.49509e-13,-29866.5,22.1205], Tmin=(926.725,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.591,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370496,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.735416040995865 [kcal/mol] +Sf298: 78.71717488606738 [cal/(mol-K)] +O 12.77026364 11.44802559 11.44802559 +C 11.81506964 11.45630483 11.45630483 +C 14.06359082 10.95770514 10.95770514 +C 10.44773264 11.77120141 11.77120141 +C 14.86599778 11.92181805 11.92181805 +H 11.80820531 10.47114041 10.47114041 +H 12.08598038 12.20364721 12.20364721 +H 14.58177033 10.78952042 10.78952042 +H 13.95787173 9.98454193 9.98454193 +H 10.16270078 11.02370033 11.02370033 +H 9.69757153 11.77927781 11.77927781 +H 10.45314231 12.75077174 12.75077174 +H 15.87414829 11.52737696 11.52737696 +H 14.94877007 12.89491228 12.89491228 +H 14.41212072 12.0632228 12.0632228 +""", +) + + +entry( + index = 505, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66342,0.0499419,-5.31541e-05,2.97195e-08,-6.73189e-12,6289.04,13.5802], Tmin=(298.15,'K'), Tmax=(1017.2,'K')), NASAPolynomial(coeffs=[2.73013,0.0248011,-1.60818e-05,5.42351e-09,-7.60803e-13,4988.29,-17.3742], Tmin=(1017.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(50.3008,'kJ/mol'), Cp0=(1.37024e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.913235273783082 [kcal/mol] +Sf298: 10.891414298865287 [cal/(mol-K)] +43 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02300194 1.64042528 12.66482893 +Pt 2.83121587 1.63983097 12.5915119 +Pt 5.68548976 1.64055613 12.66431382 +Pt 1.40673256 4.08145554 12.58073006 +Pt 4.25577893 4.08156209 12.58071975 +Pt 7.07803559 4.09439585 12.59362239 +Pt 2.83120279 6.5486232 12.62452296 +Pt 5.63924167 6.57397348 12.63033405 +Pt 8.51645054 6.5738283 12.62993403 +Pt -0.027272 -0.06391584 15.12377107 +Pt 2.83024894 -0.01405384 14.94415179 +Pt 5.68592671 -0.06373982 15.12040651 +Pt 1.43585057 2.4154842 14.92971164 +Pt 4.22631372 2.41571531 14.92942628 +Pt 7.07859604 2.50435638 15.03149992 +Pt 2.83098561 4.80940611 14.86910302 +Pt 5.651534 4.92490422 14.89751755 +Pt 8.50384985 4.92466305 14.89722062 +C 7.07194914 1.1261162 17.59278392 +C 7.07711251 2.43970767 16.91432457 +C 7.07266819 -0.06350945 16.65412556 +H 7.94297065 1.0796202 18.27265673 +H 6.19630095 1.08322047 18.2667396 +H 7.07942832 3.33835995 17.53249569 +H 7.07266308 -1.0085078 17.20137404 +""", +) + + +entry( + index = 506, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.850694,0.037585,-6.3104e-05,5.51059e-08,-1.87227e-11,-13187.3,25.7225], Tmin=(298.15,'K'), Tmax=(728.722,'K')), NASAPolynomial(coeffs=[4.40523,0.00873654,-3.72571e-06,7.87053e-10,-8.87626e-14,-13953.3,2.02876], Tmin=(728.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.409,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0011202,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.300986377080775 [kcal/mol] +Sf298: 59.066964869021966 [cal/(mol-K)] +O 12.9271599 10.7406946 10.7406946 +C 10.56757844 10.94456607 10.94456607 +C 11.81435436 10.84013285 10.84013285 +H 10.04819641 10.06862286 10.06862286 +H 10.06472966 11.89829046 11.89829046 +""", +) + + +entry( + index = 507, + label = "CC(N=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25951,0.0660823,-8.26761e-05,5.73292e-08,-1.62393e-11,-22253,39.2479], Tmin=(298.15,'K'), Tmax=(835.377,'K')), NASAPolynomial(coeffs=[4.25879,0.0300812,-1.80301e-05,5.73678e-09,-7.98841e-13,-23509.1,4.32909], Tmin=(835.377,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.131,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.5605643034822 [kcal/mol] +Sf298: 73.87121767380143 [cal/(mol-K)] +O 12.35444731 12.48025718 12.48025718 +O 13.70507787 10.32216115 10.32216115 +N 12.68908458 10.20156352 10.20156352 +C 11.83463652 11.4517465 11.4517465 +C 10.43106225 11.03436625 11.03436625 +H 11.8250052 11.72648296 11.72648296 +H 9.77409597 11.9023505 11.9023505 +H 10.04187042 10.24916911 10.24916911 +H 10.45977277 10.67355951 10.67355951 +H 13.2283835 12.16828509 12.16828509 +""", +) + + +entry( + index = 508, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.460144,0.0367719,-4.75286e-05,3.15649e-08,-8.45278e-12,-81664.1,9.66564], Tmin=(298.15,'K'), Tmax=(860.358,'K')), NASAPolynomial(coeffs=[3.75295,0.0171844,-1.33786e-05,5.10311e-09,-7.63651e-13,-82389,-10.0265], Tmin=(860.358,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-679.328,'kJ/mol'), Cp0=(8.31482,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -160.02867514289028 [kcal/mol] +Sf298: 32.10053616331541 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0069187 1.6557447 12.57810568 +Pt 2.82960859 1.62317204 12.62771769 +Pt 5.65627568 1.6469476 12.59643273 +Pt 1.42205067 4.09161619 12.57038046 +Pt 4.26152639 4.10955197 12.62688947 +Pt 7.06204043 4.10551253 12.60984105 +Pt 2.81755882 6.54678668 12.57898915 +Pt 5.65603484 6.55190182 12.60383777 +Pt 8.48047475 6.55688694 12.60949093 +Pt -0.04875559 0.0510209 14.87721314 +Pt 2.82400054 0.04459673 14.96948346 +Pt 5.66425592 0.03422236 14.91904847 +Pt 1.39460179 2.49657394 14.91764817 +Pt 4.23503678 2.48462185 14.92474273 +Pt 7.07088022 2.47059906 14.9173314 +Pt 2.80034275 4.93611683 14.91766578 +Pt 5.64417626 4.93085731 14.9714157 +Pt 8.52264195 4.91125056 14.88231388 +O 6.24112329 6.20014685 19.00910393 +O 5.74891615 5.18032797 17.12256953 +O 6.9255929 7.16401471 17.11581778 +C 6.30846733 6.18469628 17.6559342 +H 6.6932578 7.00441715 19.31172607 + + The two lowest frequencies, 47.9 and 82.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 509, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02372,0.0841694,-8.11482e-05,4.67806e-08,-1.17205e-11,-32719.4,48.9771], Tmin=(298.15,'K'), Tmax=(896.811,'K')), NASAPolynomial(coeffs=[1.84133,0.0535509,-2.9938e-05,8.71377e-09,-1.10919e-12,-33950.7,16.6046], Tmin=(896.811,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-274.293,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.00396386,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.818504737145986 [kcal/mol] +Sf298: 83.91053450083766 [cal/(mol-K)] +O 13.65424147 11.99799431 11.99799431 +C 14.27174507 10.99199565 10.99199565 +C 11.94560232 12.07305159 12.07305159 +C 15.63820363 10.63708277 10.63708277 +C 10.8755355 11.11455633 11.11455633 +C 13.33300059 11.72030989 11.72030989 +H 13.74326835 10.09556054 10.09556054 +H 14.37624859 11.62138275 11.62138275 +H 11.93979818 12.04985792 12.04985792 +H 11.72075632 13.09296789 13.09296789 +H 16.23943512 10.10625466 10.10625466 +H 15.53795049 10.00313121 10.00313121 +H 16.17716764 11.5352169 11.5352169 +H 10.87459353 11.13028615 11.13028615 +H 11.05552023 10.08776372 10.08776372 +H 9.88490447 11.40830053 11.40830053 +""", +) + + +entry( + index = 510, + label = "CN=N[NH+]=N[O-]", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91894,0.0732342,-0.000101819,7.67009e-08,-2.32485e-11,29401.2,38.8282], Tmin=(298.15,'K'), Tmax=(792.877,'K')), NASAPolynomial(coeffs=[5.97672,0.0283555,-1.69146e-05,5.30994e-09,-7.38047e-13,27990.6,-2.0235], Tmin=(792.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(243.843,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.65351371626077 [kcal/mol] +Sf298: 79.75112605406926 [cal/(mol-K)] +O 15.98156252 11.9032239 11.9032239 +N 14.07664548 10.89048405 10.89048405 +N 12.06719064 11.77254944 11.77254944 +N 12.72796313 10.7115556 10.7115556 +N 14.78159151 12.06973847 12.06973847 +C 10.65943776 11.51246787 11.51246787 +H 10.4211882 12.01456603 12.01456603 +H 10.06053489 11.98586145 11.98586145 +H 10.43024744 10.44657523 10.44657523 +H 14.60705272 10.02653772 10.02653772 +""", +) + + +entry( + index = 511, + label = "ON=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04961,0.051692,-7.96314e-05,6.14528e-08,-1.85005e-11,-8218.34,32.4817], Tmin=(298.15,'K'), Tmax=(807.613,'K')), NASAPolynomial(coeffs=[5.59297,0.0138412,-9.33374e-06,3.42662e-09,-5.3914e-13,-9452.85,-2.75669], Tmin=(807.613,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.7293,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.156617346231654 [kcal/mol] +Sf298: 65.93337315466668 [cal/(mol-K)] +O 13.4074089 10.83543734 10.83543734 +O 10.95056996 10.39467471 10.39467471 +N 12.57343026 11.9507713 11.9507713 +N 11.34668118 11.79109768 11.79109768 +H 12.82999456 10.04717849 10.04717849 +H 9.98610263 10.4719645 10.4719645 +""", +) + + +entry( + index = 512, + label = "C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66944,0.0704022,-6.70084e-05,3.63909e-08,-8.40133e-12,9670.65,45.5276], Tmin=(298.15,'K'), Tmax=(968.635,'K')), NASAPolynomial(coeffs=[1.8107,0.0436424,-2.55693e-05,7.87046e-09,-1.0404e-12,8415.26,14.4712], Tmin=(968.635,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.0779,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318908,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.624492430382297 [kcal/mol] +Sf298: 73.99242137315306 [cal/(mol-K)] +C 13.05694989 10.67932539 10.67932539 +C 11.93345582 11.61356662 11.61356662 +C 14.23940385 11.40933365 11.40933365 +C 10.70572586 11.57934676 11.57934676 +C 15.46846915 11.40922908 11.40922908 +H 12.68383912 9.94643424 9.94643424 +H 13.38876157 10.12236637 10.12236637 +H 12.18229308 12.36791424 12.36791424 +H 14.04462704 11.96735721 11.96735721 +H 9.9393447 12.2810097 12.2810097 +H 10.42733492 10.84371144 10.84371144 +H 15.70441139 10.86266702 10.86266702 +H 16.28314217 11.94689042 11.94689042 +""", +) + + +entry( + index = 513, + label = "[O-]N=[NH+]N=O", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.21847,0.056303,-9.61479e-05,8.15491e-08,-2.6833e-11,13911.3,30.1713], Tmin=(298.15,'K'), Tmax=(747.061,'K')), NASAPolynomial(coeffs=[7.02059,0.0121829,-7.54914e-06,2.47476e-09,-3.67839e-13,12680.5,-7.17377], Tmin=(747.061,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(116.078,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013789,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.50007865626371 [kcal/mol] +Sf298: 72.34462924000007 [cal/(mol-K)] +O 9.85285202 12.75328493 12.75328493 +O 12.59284631 12.91316457 12.91316457 +N 11.32980035 11.05497243 11.05497243 +N 12.53983011 11.74254293 11.74254293 +N 9.99037086 11.59410056 11.59410056 +H 11.34685161 10.11790585 10.11790585 +""", +) + + +entry( + index = 514, + label = "CC(=C=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93508,0.0680608,-9.18301e-05,6.82237e-08,-2.04426e-11,-4004.73,37.3895], Tmin=(298.15,'K'), Tmax=(802.42,'K')), NASAPolynomial(coeffs=[5.2711,0.0271528,-1.5357e-05,4.68691e-09,-6.4681e-13,-5321.66,-0.393972], Tmin=(802.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.0586,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241336,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.05248298122588 [kcal/mol] +Sf298: 74.38968926099288 [cal/(mol-K)] +O 11.8731018 13.05446234 13.05446234 +N 14.2832935 10.6144353 10.6144353 +C 10.73881789 10.97098898 10.97098898 +C 11.99449941 11.72462281 11.72462281 +C 13.20198881 11.19311447 11.19311447 +H 10.9583184 9.93802003 9.93802003 +H 10.19783049 11.42945249 11.42945249 +H 10.07030983 10.96883415 10.96883415 +H 11.31179752 13.52826122 13.52826122 +H 14.87215814 10.56856546 10.56856546 +""", +) + + +entry( + index = 515, + label = "[O-]N=[NH+]CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47202,0.0657292,-7.53469e-05,4.96213e-08,-1.36321e-11,-1701.52,41.0774], Tmin=(298.15,'K'), Tmax=(849.824,'K')), NASAPolynomial(coeffs=[3.21091,0.0342687,-1.98081e-05,6.04559e-09,-8.11099e-13,-2837.21,9.92472], Tmin=(849.824,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-15.4692,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00267125,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.7768026249886966 [kcal/mol] +Sf298: 75.41376587228334 [cal/(mol-K)] +O 13.9302229 10.04454524 10.04454524 +N 12.83119941 11.9236137 11.9236137 +N 13.90276917 11.21571509 11.21571509 +C 11.75363071 11.42030634 11.42030634 +C 10.64488413 10.71171203 10.71171203 +H 12.21223205 10.73700878 10.73700878 +H 11.35910412 12.28113769 12.28113769 +H 9.86316358 10.37801966 10.37801966 +H 11.04056106 9.84111666 9.84111666 +H 10.19341048 11.38301422 11.38301422 +H 12.8346678 12.87236049 12.87236049 +""", +) + + +entry( + index = 516, + label = "C=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12137,0.0732406,-0.000100911,7.49015e-08,-2.23138e-11,6803.79,38.1302], Tmin=(298.15,'K'), Tmax=(806.201,'K')), NASAPolynomial(coeffs=[5.9817,0.0280774,-1.68849e-05,5.42186e-09,-7.69448e-13,5335.94,-3.82623], Tmin=(806.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(55.7869,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241279,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.63823900500823 [kcal/mol] +Sf298: 76.12846301571886 [cal/(mol-K)] +O 16.45393138 10.81738142 10.81738142 +C 12.95006452 11.18837517 11.18837517 +C 14.03094091 10.31798944 10.31798944 +C 10.3992949 10.65184727 10.65184727 +C 11.66932821 10.92473843 10.92473843 +C 15.31393937 10.585511 10.585511 +H 13.81204401 9.39034922 9.39034922 +H 13.24208247 12.11141743 12.11141743 +H 9.83074202 10.96333234 10.96333234 +H 9.85878335 10.10139609 10.10139609 +""", +) + + +entry( + index = 517, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.484167,0.0390421,-4.59733e-05,3.21503e-08,-9.64418e-12,-30916.6,-2.89229], Tmin=(298.15,'K'), Tmax=(751.589,'K')), NASAPolynomial(coeffs=[3.31695,0.0239659,-1.58847e-05,5.46146e-09,-7.66733e-13,-31342.4,-15.7499], Tmin=(751.589,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-255.934,'kJ/mol'), Cp0=(0.0113418,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.39497710256789 [kcal/mol] +Sf298: 19.323386617326776 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02287912 1.61912482 12.56972667 +Pt 2.86214858 1.63817969 12.64932383 +Pt 5.64622028 1.64083566 12.61358162 +Pt 1.40391445 4.07645677 12.58038316 +Pt 4.25443738 4.07978982 12.62222547 +Pt 7.06254189 4.0942231 12.61531792 +Pt 2.83263088 6.55074987 12.58029153 +Pt 5.67242701 6.50363264 12.6524322 +Pt 8.49142368 6.53774173 12.60222806 +Pt 0.00896908 -0.01320455 14.9308808 +Pt 2.83071412 -0.00557316 14.95571935 +Pt 5.64840597 0.00764408 14.9216258 +Pt 1.42853497 2.44349176 14.93019315 +Pt 4.24253737 2.49115648 15.13575983 +Pt 7.15067224 2.40479906 14.84424804 +Pt 2.76602734 4.93673015 14.85330258 +Pt 5.61731089 4.87684893 15.14527338 +Pt 8.47462574 4.90436142 14.92218945 +O 6.0818023 3.01907666 17.33975147 +C 4.03791308 4.18026554 17.74353514 +C 5.00966249 3.63303194 16.71428065 +H 4.55514616 4.91361151 18.3739485 +H 3.17314266 4.66763295 17.29182764 +H 3.67423625 3.35663931 18.37089401 +H 5.95073006 2.98970663 18.30444574 +""", +) + + +entry( + index = 518, + label = "[O-]N=[NH+]OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {3,S} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71406,0.0665898,-0.000113304,9.50095e-08,-3.07725e-11,1428.66,31.9967], Tmin=(298.15,'K'), Tmax=(760.011,'K')), NASAPolynomial(coeffs=[8.40747,0.0133183,-8.16247e-06,2.77969e-09,-4.33587e-13,-109.802,-14.056], Tmin=(760.011,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.1548,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163772,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.05693680028982 [kcal/mol] +Sf298: 75.15972195219234 [cal/(mol-K)] +O 12.86244978 10.49273144 10.49273144 +O 13.60660501 10.17172165 10.17172165 +O 10.42991372 10.08760514 10.08760514 +N 11.99096604 11.46365168 11.46365168 +N 10.71571702 11.24586129 11.24586129 +H 12.36335019 12.39340052 12.39340052 +H 14.51628223 10.23876054 10.23876054 +""", +) + + +entry( + index = 519, + label = "C#CO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.702226,0.0433372,-8.02513e-05,7.28518e-08,-2.51934e-11,6183.65,24.1276], Tmin=(298.15,'K'), Tmax=(722.594,'K')), NASAPolynomial(coeffs=[6.16896,0.00530306,-1.30224e-06,1.71639e-11,4.25283e-15,5190.58,-6.78978], Tmin=(722.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(51.931,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112002,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.551361279170948 [kcal/mol] +Sf298: 59.757453298170695 [cal/(mol-K)] +O 10.58210208 10.0443062 10.0443062 +C 11.89294164 10.07225187 10.07225187 +C 13.09693303 10.10427455 10.10427455 +H 10.17012032 9.99690635 9.99690635 +H 14.15681617 10.11642578 10.11642578 +""", +) + + +entry( + index = 520, + label = "1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.298801,0.0351858,-3.88521e-05,2.53986e-08,-7.12513e-12,-54117.4,7.99926], Tmin=(298.15,'K'), Tmax=(796.805,'K')), NASAPolynomial(coeffs=[2.90045,0.0221255,-1.4266e-05,4.82814e-09,-6.71132e-13,-54532,-3.96127], Tmin=(796.805,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-449.761,'kJ/mol'), Cp0=(8.34708,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -104.84905063727086 [kcal/mol] +Sf298: 37.104760771923345 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 5.647e-05 1.64272643 12.60642329 +Pt 2.83797769 1.638031 12.59340091 +Pt 5.67441047 1.64392239 12.60922914 +Pt 1.42223789 4.09155727 12.59700728 +Pt 4.25128778 4.09123336 12.59952831 +Pt 7.08303279 4.08978608 12.6012613 +Pt 2.83671426 6.5419912 12.59898372 +Pt 5.66901774 6.5460343 12.59171254 +Pt 8.49824229 6.54667238 12.59084973 +Pt 0.01479809 0.00116195 14.92329278 +Pt 2.8419743 0.01073531 14.92818097 +Pt 5.67011653 0.00181268 14.9229574 +Pt 1.43885599 2.46292594 14.91898364 +Pt 4.24891101 2.46408174 14.92719261 +Pt 7.09083052 2.4630906 14.94689272 +Pt 2.84279565 4.91441466 14.93325644 +Pt 5.66505978 4.92467289 14.92058439 +Pt 8.51243656 4.92595165 14.91266624 +O 7.21907151 2.79169026 17.5168607 +O 7.47366005 1.85815228 19.67535378 +C 6.87312312 1.71213745 18.41251 +H 5.78266514 1.6299093 18.48270344 +H 7.30243265 0.81933826 17.96247691 +H 6.59917246 3.52912312 17.63213816 +H 6.94709492 2.45720615 20.2211106 + + The two lowest frequencies, 0.0 and 43.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 521, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43309,0.02542,-3.58127e-05,2.57472e-08,-7.23221e-12,-4165.87,4.43973], Tmin=(298.15,'K'), Tmax=(864.192,'K')), NASAPolynomial(coeffs=[2.45881,0.00740697,-4.54875e-06,1.63046e-09,-2.55916e-13,-4838.57,-13.7686], Tmin=(864.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.2125,'kJ/mol'), Cp0=(1.18829e-09,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.4177955228401204 [kcal/mol] +Sf298: 4.91470480486997 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0338403 1.65149858 12.6767077 +Pt 2.80384918 1.61877689 12.5596187 +Pt 5.67850352 1.64341479 12.59829489 +Pt 1.43591501 4.08408021 12.57944428 +Pt 4.26249747 4.09602334 12.59829298 +Pt 7.09008854 4.09347049 12.60660834 +Pt 2.84127928 6.544322 12.59895295 +Pt 5.66021514 6.50078125 12.67672426 +Pt 8.50173942 6.55733677 12.57943753 +Pt 0.04169568 0.02409469 14.95812794 +Pt 2.88499353 0.03865981 14.94198202 +Pt 5.70955118 0.02888982 14.92300877 +Pt 1.47595786 2.47916715 14.9419782 +Pt 4.21080117 2.43111355 14.83071885 +Pt 7.17539102 2.4751281 15.03715044 +Pt 2.87976124 4.93022472 14.92303879 +Pt 5.73122244 4.97652946 15.03714717 +Pt 8.60887678 4.97036057 14.86546114 +N 6.35297042 3.66789 16.55504196 +H 5.61083153 3.239419 17.10019038 +H 7.05304653 4.07212631 17.17075004 +""", +) + + +entry( + index = 522, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54942,0.0240458,-3.0507e-05,2.01156e-08,-5.25864e-12,-105.394,5.03216], Tmin=(298.15,'K'), Tmax=(915.602,'K')), NASAPolynomial(coeffs=[1.95038,0.00876065,-5.47334e-06,1.89348e-09,-2.84658e-13,-746.468,-11.5448], Tmin=(915.602,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.61039,'kJ/mol'), Cp0=(1.54572e-09,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.5338392975929073 [kcal/mol] +Sf298: 4.338326644348844 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02383719 1.64149254 12.63866229 +Pt 2.81628143 1.62601862 12.5700646 +Pt 5.67699103 1.64150712 12.61438712 +Pt 1.4244885 4.08287107 12.58396602 +Pt 4.26005891 4.09568739 12.61433822 +Pt 7.07281874 4.08349927 12.62814304 +Pt 2.83423762 6.54019009 12.60120528 +Pt 5.65646719 6.51441749 12.63865553 +Pt 8.49501075 6.54799433 12.58401889 +Pt 0.0108411 0.00627367 14.94226439 +Pt 2.83681219 0.00246547 14.92282591 +Pt 5.67800608 0.01075754 14.92481455 +Pt 1.42050531 2.4555352 14.92279502 +Pt 4.19842504 2.42394549 14.86888017 +Pt 7.09123017 2.47868074 15.10301958 +Pt 2.84827648 4.91191084 14.92479021 +Pt 5.69222905 4.90184389 15.10301963 +Pt 8.56045433 4.94237117 14.8786219 +C 6.35580719 3.66954789 16.60497368 +H 5.56485624 3.21286925 17.20163287 +H 7.1393864 4.12195688 17.21557823 +""", +) + + +entry( + index = 523, + label = "COCON", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32012,0.0670568,-7.494e-05,5.0329e-08,-1.43671e-11,-21777.9,41.1827], Tmin=(298.15,'K'), Tmax=(817.475,'K')), NASAPolynomial(coeffs=[2.77965,0.0372115,-2.01792e-05,5.67279e-09,-7.11036e-13,-22775.3,12.9839], Tmin=(817.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.231,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.456467560010154 [kcal/mol] +Sf298: 78.17428093443333 [cal/(mol-K)] +O 12.01950649 11.47823497 11.47823497 +O 14.25399927 11.67507336 11.67507336 +N 15.4620802 11.43601865 11.43601865 +C 13.11147563 11.21494313 11.21494313 +C 10.78066257 11.09630673 11.09630673 +H 13.02075445 11.76173656 11.76173656 +H 13.20617296 10.130662 10.130662 +H 10.60262912 11.64150459 11.64150459 +H 10.75102483 10.01840042 10.01840042 +H 10.00118742 11.34774007 11.34774007 +H 15.34164275 11.90088574 11.90088574 +H 15.48790857 10.43023689 10.43023689 +""", +) + + +entry( + index = 524, + label = "N=C=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34078,0.0693456,-8.12257e-05,5.6305e-08,-1.63469e-11,11642.5,40.5754], Tmin=(298.15,'K'), Tmax=(812.448,'K')), NASAPolynomial(coeffs=[3.48232,0.035754,-1.9209e-05,5.41817e-09,-6.89027e-13,10533.7,9.07478], Tmin=(812.448,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(95.6931,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00292941,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.057868582329593 [kcal/mol] +Sf298: 77.63121847491993 [cal/(mol-K)] +N 14.26386918 11.8341604 11.8341604 +C 11.09087871 13.43907573 13.43907573 +C 10.84127701 10.83511153 10.83511153 +C 11.7305612 12.05926862 12.05926862 +C 13.03915905 11.93921257 11.93921257 +H 10.00460353 13.33734537 13.33734537 +H 11.35676037 14.02626751 14.02626751 +H 11.38124032 14.01241106 14.01241106 +H 11.42092137 9.91182071 9.91182071 +H 10.22317437 10.83381026 10.83381026 +H 10.16136005 10.82537397 10.82537397 +H 14.79550234 11.78106154 11.78106154 +""", +) + + +entry( + index = 525, + label = "OC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.341104,0.0339721,-6.42932e-05,5.98522e-08,-2.12667e-11,-7171.85,23.3309], Tmin=(298.15,'K'), Tmax=(703.313,'K')), NASAPolynomial(coeffs=[4.86921,0.00433932,-1.09399e-06,-5.35031e-11,2.72769e-14,-7904.75,0.0278896], Tmin=(703.313,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.0686,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861767,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.368780438697016 [kcal/mol] +Sf298: 57.91227505522664 [cal/(mol-K)] +O 10.61096957 10.62399009 10.62399009 +N 13.03655371 10.24008484 10.24008484 +C 11.88831275 10.37792136 10.37792136 +H 10.15057931 9.87223425 9.87223425 +""", +) + + +entry( + index = 526, + label = "N#CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0610309,0.0389925,-7.6475e-05,7.29311e-08,-2.65416e-11,26818.2,20.797], Tmin=(298.15,'K'), Tmax=(686.134,'K')), NASAPolynomial(coeffs=[5.82959,0.0046543,-1.41213e-06,3.85481e-12,2.80383e-14,26009.8,-5.40342], Tmin=(686.134,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(223.87,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904915,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 55.61808949585165 [kcal/mol] +Sf298: 58.154437273832706 [cal/(mol-K)] +N 13.66554976 10.63696867 10.63696867 +N 10.04595668 9.9524521 9.9524521 +C 12.52460415 10.42697446 10.42697446 +C 11.18461729 10.17119435 10.17119435 +""", +) + + +entry( + index = 527, + label = "C=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79994,0.0696457,-0.000101483,7.76419e-08,-2.3518e-11,4130.47,36.5357], Tmin=(298.15,'K'), Tmax=(799.747,'K')), NASAPolynomial(coeffs=[6.55073,0.0228801,-1.37744e-05,4.53245e-09,-6.65334e-13,2634.75,-6.48695], Tmin=(799.747,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(33.7567,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215418,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.198528526578489 [kcal/mol] +Sf298: 74.46265572174808 [cal/(mol-K)] +O 13.86142938 12.22319261 12.22319261 +O 15.00387245 12.18340916 12.18340916 +C 12.91209485 11.33458274 11.33458274 +C 10.39726767 12.05151807 12.05151807 +C 11.65685017 11.71513373 11.71513373 +H 13.25721687 10.32567334 10.32567334 +H 9.82156773 12.02898348 12.02898348 +H 9.88058394 12.37671238 12.37671238 +H 15.74551875 12.16850757 12.16850757 +""", +) + + +entry( + index = 528, + label = "CCON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.34744,0.080532,-8.7504e-05,5.58072e-08,-1.50895e-11,132.479,45.4059], Tmin=(298.15,'K'), Tmax=(853.954,'K')), NASAPolynomial(coeffs=[3.14196,0.0454509,-2.58826e-05,7.70039e-09,-1.0059e-12,-1146.64,10.4563], Tmin=(853.954,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.612698,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.4652263231048996 [kcal/mol] +Sf298: 81.90045326804261 [cal/(mol-K)] +O 12.64439124 12.11631577 12.11631577 +N 14.55996186 11.02326958 11.02326958 +N 14.03466569 12.14819816 12.14819816 +C 12.02152926 10.80220925 10.80220925 +C 10.53011257 11.03310291 11.03310291 +C 16.01277698 11.10710942 11.10710942 +H 12.44367419 10.26615173 10.26615173 +H 12.25918477 10.23379019 10.23379019 +H 10.12987562 11.5854616 11.5854616 +H 10.30206687 11.58738689 11.58738689 +H 10.02200715 10.06682331 10.06682331 +H 16.4978504 10.60596222 10.60596222 +H 16.36540747 12.13736225 12.13736225 +H 16.25700455 10.5479176 10.5479176 +""", +) + + +entry( + index = 529, + label = "CCC=CN", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42819,0.0753759,-7.69744e-05,4.65176e-08,-1.19932e-11,289.958,44.5112], Tmin=(298.15,'K'), Tmax=(887.74,'K')), NASAPolynomial(coeffs=[2.42285,0.0445019,-2.47996e-05,7.33027e-09,-9.55942e-13,-926.255,12.2757], Tmin=(887.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.472452,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344684,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.426477265036338 [kcal/mol] +Sf298: 76.93331947188237 [cal/(mol-K)] +N 15.37464559 12.0617593 12.0617593 +C 11.71958898 10.88336046 10.88336046 +C 11.01389925 12.23721758 12.23721758 +C 13.21430482 10.91858458 10.91858458 +C 13.97290932 12.02151962 12.02151962 +H 11.26243083 10.31896886 10.31896886 +H 11.49997143 10.2926261 10.2926261 +H 9.94038907 12.09251567 12.09251567 +H 11.15371433 12.84546507 12.84546507 +H 11.3843228 12.80800304 12.80800304 +H 13.70179343 9.94644561 9.94644561 +H 13.52851617 13.00887472 13.00887472 +H 15.74755057 12.84355036 12.84355036 +H 15.81493949 11.19504797 11.19504797 +""", +) + + +entry( + index = 530, + label = "CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7083,0.0733453,-6.39714e-05,3.34573e-08,-7.74001e-12,-3972.17,46.1631], Tmin=(298.15,'K'), Tmax=(945.378,'K')), NASAPolynomial(coeffs=[0.692445,0.0504949,-2.77166e-05,7.89178e-09,-9.79555e-13,-4993.35,20.4109], Tmin=(945.378,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.3095,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370482,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.207555086535541 [kcal/mol] +Sf298: 76.77738947617135 [cal/(mol-K)] +C 14.48890661 10.96839515 10.96839515 +C 15.60485781 11.91575109 11.91575109 +C 10.75023177 12.16294588 12.16294588 +C 13.12579344 11.37425709 11.37425709 +C 12.10169516 11.7420714 11.7420714 +H 14.71532462 9.95777972 9.95777972 +H 14.49398965 10.91664622 10.91664622 +H 16.58060711 11.57432761 11.57432761 +H 15.64091163 11.96099106 11.96099106 +H 15.4414217 12.92979278 12.92979278 +H 9.96139211 11.51269752 11.51269752 +H 10.70246173 12.13450316 12.13450316 +H 10.50724306 13.17960094 13.17960094 +H 12.9896097 11.38140817 11.38140817 +H 12.23427097 11.7382902 11.7382902 +""", +) + + +entry( + index = 531, + label = "COCOCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {5,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48377,0.0938022,-9.40324e-05,5.55842e-08,-1.41415e-11,-62116.6,52.2682], Tmin=(298.15,'K'), Tmax=(888.845,'K')), NASAPolynomial(coeffs=[2.55332,0.0576374,-3.30081e-05,9.81881e-09,-1.27075e-12,-63545.5,14.4401], Tmin=(888.845,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-518.861,'kJ/mol'), Cp0=(0.000344723,'J/(mol*K)'), CpInf=(0.00422224,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -119.8529240019819 [kcal/mol] +Sf298: 89.95477129483932 [cal/(mol-K)] +O 14.12355652 11.09973174 11.09973174 +O 11.88571338 11.18673452 11.18673452 +O 17.3950167 11.58057574 11.58057574 +C 15.35786257 10.73698394 10.73698394 +C 16.10902387 11.95094935 11.95094935 +C 13.06093087 11.35124969 11.35124969 +C 10.71585912 11.5514523 11.5514523 +H 15.95365098 10.26780494 10.26780494 +H 15.19071537 9.99492931 9.99492931 +H 16.19476963 12.71632522 12.71632522 +H 15.572094 12.38706903 12.38706903 +H 13.08752477 10.63535329 10.63535329 +H 13.10431896 12.38147981 12.38147981 +H 10.56406599 10.89853732 10.89853732 +H 10.76355075 12.59383659 12.59383659 +H 9.87773143 11.43577851 11.43577851 +H 17.96783919 11.34874158 11.34874158 +""", +) + + +entry( + index = 532, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.532202,0.0129084,-2.17314e-05,1.78778e-08,-5.62655e-12,-21146.6,5.05392], Tmin=(298.15,'K'), Tmax=(784.376,'K')), NASAPolynomial(coeffs=[2.63094,0.002206,-1.26512e-06,4.83249e-10,-8.25961e-14,-21475.8,-4.56159], Tmin=(784.376,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.879,'kJ/mol'), Cp0=(8.31542,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.88461138704004 [kcal/mol] +Sf298: 22.08648217477121 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00956385 1.64244765 12.61979271 +Pt 2.83371019 1.63635922 12.58259712 +Pt 5.6752403 1.6432047 12.62621706 +Pt 1.41554528 4.09065429 12.59204882 +Pt 4.24740962 4.08968508 12.59422694 +Pt 7.07825679 4.0724811 12.63381236 +Pt 2.83112207 6.54139633 12.59199593 +Pt 5.66512565 6.54069435 12.58458825 +Pt 8.49247782 6.54179973 12.58434392 +Pt 0.00930751 -0.00594661 14.90482941 +Pt 2.8297161 0.01134381 14.92207025 +Pt 5.65128855 -0.00381497 14.91091797 +Pt 1.43757348 2.46054853 14.90153812 +Pt 4.22713083 2.4606777 14.9151235 +Pt 7.06841171 2.47802019 15.02407858 +Pt 2.83052342 4.91382484 14.92218186 +Pt 5.65039653 4.93223977 14.91560702 +Pt 8.50334406 4.93456146 14.91143861 +O 7.21284519 2.41261545 17.02747145 +H 6.31148859 2.50972253 17.37711599 + + The two lowest frequencies, 75.5 and 87.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 533, + label = "CN=NC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90002,0.0702381,-9.48955e-05,7.05173e-08,-2.12263e-11,7846.12,38.3412], Tmin=(298.15,'K'), Tmax=(795.647,'K')), NASAPolynomial(coeffs=[5.32213,0.0289059,-1.69801e-05,5.23802e-09,-7.16669e-13,6537.63,0.553039], Tmin=(795.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(64.5572,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241279,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.665018736174186 [kcal/mol] +Sf298: 77.73389336907346 [cal/(mol-K)] +O 15.45813184 12.92675702 12.92675702 +N 12.17374746 12.19944419 12.19944419 +N 12.5899786 11.05765587 11.05765587 +C 10.73078949 12.21448725 12.21448725 +C 13.9739227 10.93274878 10.93274878 +C 14.80472407 11.96963992 11.96963992 +H 10.56426472 12.57182281 12.57182281 +H 10.27960816 12.94581277 12.94581277 +H 10.26989893 11.23298524 11.23298524 +H 14.34112882 9.96370594 9.96370594 +""", +) + + +entry( + index = 534, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.68368,0.0137861,-2.36169e-05,2.12416e-08,-7.67026e-12,-34626.7,-8.84059], Tmin=(298.15,'K'), Tmax=(661.566,'K')), NASAPolynomial(coeffs=[3.10771,0.00517623,-4.09568e-06,1.57017e-09,-2.36709e-13,-34815.1,-15.1224], Tmin=(661.566,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.471,'kJ/mol'), Cp0=(1.40393e-07,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.93479158602028 [kcal/mol] +Sf298: 7.9158205302612625 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01106742 1.641069 12.61427029 +Pt 2.84236545 1.6411826 12.61416749 +Pt 5.66244722 1.64162126 12.61932299 +Pt 1.41572203 4.08436989 12.59055689 +Pt 4.25281299 4.08299368 12.61926812 +Pt 7.07207583 4.08299567 12.61956383 +Pt 2.83307886 6.53951015 12.59068399 +Pt 5.66244469 6.52568863 12.61448048 +Pt 8.49194217 6.53960416 12.59084745 +Pt -0.00171442 -0.00091195 14.92553963 +Pt 2.83284361 -0.00079091 14.92546008 +Pt 5.66252292 -0.02637991 14.91416353 +Pt 1.4156861 2.4538574 14.92534314 +Pt 4.22116962 2.4372166 15.02632429 +Pt 7.10376603 2.43709024 15.02654152 +Pt 2.80838509 4.9168827 14.91403116 +Pt 5.66237725 4.93344374 15.02656507 +Pt 8.51674103 4.91690451 14.91414731 +O 5.66237209 3.26908978 17.52912199 +C 5.66251737 3.26926079 16.33842633 +""", +) + + +entry( + index = 535, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57587,0.0500499,-4.82739e-05,2.50619e-08,-5.3669e-12,-4847.06,15.3073], Tmin=(298.15,'K'), Tmax=(1053.49,'K')), NASAPolynomial(coeffs=[2.11841,0.0284263,-1.74812e-05,5.57306e-09,-7.41428e-13,-6046.67,-12.4602], Tmin=(1053.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.3869,'kJ/mol'), Cp0=(1.47191,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.086537622958065 [kcal/mol] +Sf298: 15.733048359421351 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0146697 1.6282952 12.64853584 +Pt 2.83245789 1.63578714 12.59202726 +Pt 5.6783716 1.62908706 12.64858598 +Pt 1.40551956 4.07995123 12.57914007 +Pt 4.25783682 4.07985028 12.57989645 +Pt 7.07796576 4.08459032 12.59727621 +Pt 2.83252414 6.54792316 12.62321568 +Pt 5.64310169 6.56388605 12.63121087 +Pt 8.5116051 6.56315262 12.62791798 +Pt -0.02754157 -0.01757643 15.11896681 +Pt 2.83069069 -0.00304662 14.94000623 +Pt 5.68946461 -0.02384635 15.10039229 +Pt 1.42036627 2.43114484 14.91479683 +Pt 4.24504465 2.4309262 14.9187202 +Pt 7.07734682 2.52627296 15.05392449 +Pt 2.83253057 4.82680064 14.86216303 +Pt 5.65718606 4.91821482 14.90536078 +Pt 8.49861215 4.91707235 14.90284788 +C 7.02440418 1.06967655 17.66212849 +C 7.11279664 2.50493674 17.14262551 +C 7.06909482 -0.04199123 16.64332228 +H 7.84035475 0.88144203 18.37739478 +H 6.09149432 0.93141917 18.22917499 +H 8.04889979 2.98722488 17.42458238 +H 6.27787086 3.12234824 17.47406312 +H 7.06911698 -1.0209077 17.13276982 +""", +) + + +entry( + index = 536, + label = "C=C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5046,0.061311,-8.7535e-05,6.59819e-08,-1.98073e-11,25772.5,35.7897], Tmin=(298.15,'K'), Tmax=(802.864,'K')), NASAPolynomial(coeffs=[5.45902,0.0216364,-1.34134e-05,4.43659e-09,-6.43773e-13,24493.7,-0.881877], Tmin=(802.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(213.73,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189594,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.84753774428402 [kcal/mol] +Sf298: 72.42908951440572 [cal/(mol-K)] +O 13.69966026 13.05600463 13.05600463 +N 14.02480364 11.90643182 11.90643182 +C 12.93856005 10.97525496 10.97525496 +C 10.45462032 11.77153678 11.77153678 +C 11.66586636 11.30212461 11.30212461 +H 13.31873111 9.99618602 9.99618602 +H 9.98216152 12.23100066 12.23100066 +H 9.87408539 11.70859207 11.70859207 +""", +) + + +entry( + index = 537, + label = "C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16309,0.0710141,-7.26683e-05,4.37623e-08,-1.12448e-11,12574.3,43.1631], Tmin=(298.15,'K'), Tmax=(888.44,'K')), NASAPolynomial(coeffs=[2.26403,0.0420771,-2.38119e-05,7.101e-09,-9.28533e-13,11432.3,12.9163], Tmin=(888.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.73,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.675545092581423 [kcal/mol] +Sf298: 75.00719513088877 [cal/(mol-K)] +C 11.79277422 11.31898776 11.31898776 +C 10.76604652 11.84937353 11.84937353 +C 13.13973452 11.06165406 11.06165406 +C 15.37570381 12.23479896 12.23479896 +C 14.25839975 11.64756803 11.64756803 +H 11.42045875 10.38124829 10.38124829 +H 11.90932684 12.02549272 12.02549272 +H 10.64895745 11.15778179 11.15778179 +H 11.08123311 12.81400251 12.81400251 +H 9.78804837 11.97713688 11.97713688 +H 13.16125029 10.34193014 10.34193014 +H 15.690674 13.165742 13.165742 +H 16.03246368 11.81354352 11.81354352 +""", +) + + +entry( + index = 538, + label = "NC=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.33549,0.0555345,-7.80978e-05,5.92743e-08,-1.79287e-11,21242.1,33.99], Tmin=(298.15,'K'), Tmax=(800.634,'K')), NASAPolynomial(coeffs=[4.83373,0.0197185,-1.09994e-05,3.40602e-09,-4.84505e-13,20094,0.99632], Tmin=(800.634,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(176.055,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189554,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.57588996763646 [kcal/mol] +Sf298: 68.06884684466233 [cal/(mol-K)] +N 10.32146411 11.77476643 11.77476643 +N 13.87871136 11.76832883 11.76832883 +C 11.47404125 10.93878364 10.93878364 +C 12.72435912 11.32809806 11.32809806 +H 11.28939582 9.91782788 9.91782788 +H 10.56546608 12.7299987 12.7299987 +H 9.66869569 11.43084663 11.43084663 +H 14.43504216 11.68333459 11.68333459 +""", +) + + +entry( + index = 539, + label = "CC=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48372,0.0721882,-9.15521e-05,6.45996e-08,-1.85678e-11,-14266.1,40.771], Tmin=(298.15,'K'), Tmax=(827.549,'K')), NASAPolynomial(coeffs=[4.84606,0.0319245,-1.85687e-05,5.80287e-09,-8.04907e-13,-15644.7,2.16157], Tmin=(827.549,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-119.755,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267158,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.41218604398664 [kcal/mol] +Sf298: 77.31052119740077 [cal/(mol-K)] +O 13.73212354 12.2757054 12.2757054 +O 15.03552691 12.55079222 12.55079222 +C 10.87193515 12.15612208 12.15612208 +C 11.8728192 11.05450669 11.05450669 +C 13.18916048 11.13667096 11.13667096 +H 11.35477559 13.12392819 13.12392819 +H 10.21354172 12.20443915 12.20443915 +H 10.22943562 11.98195897 11.98195897 +H 11.5038814 10.07389153 10.07389153 +H 13.88154536 10.31101954 10.31101954 +H 14.72628503 13.21342442 13.21342442 +""", +) + + +entry( + index = 540, + label = "CCC=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46409,0.077439,-7.87661e-05,4.72119e-08,-1.21494e-11,-20928.3,46.8865], Tmin=(298.15,'K'), Tmax=(882.154,'K')), NASAPolynomial(coeffs=[2.26291,0.0469346,-2.68938e-05,8.00822e-09,-1.03856e-12,-22115.1,15.2765], Tmin=(882.154,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.925,'kJ/mol'), Cp0=(0.000344754,'J/(mol*K)'), CpInf=(0.00344695,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.60666329731883 [kcal/mol] +Sf298: 82.32228804322797 [cal/(mol-K)] +O 16.55097448 11.66604774 11.66604774 +C 11.96262144 10.66383455 10.66383455 +C 10.83668755 11.68904655 11.68904655 +C 13.30959191 11.30910379 11.30910379 +C 14.32026396 11.10296139 11.10296139 +C 15.59772087 11.80824991 11.80824991 +H 11.77751899 10.15469138 10.15469138 +H 11.94481609 9.89973013 9.89973013 +H 10.96178448 12.18290848 12.18290848 +H 9.86351768 11.19555508 11.19555508 +H 10.83311335 12.45923266 12.45923266 +H 13.45961336 12.02980601 12.02980601 +H 14.23102524 10.40419794 10.40419794 +H 15.6540869 12.51450607 12.51450607 +""", +) + + +entry( + index = 541, + label = "CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87794,0.0746412,-6.59788e-05,3.45182e-08,-7.90521e-12,-31528.9,47.2691], Tmin=(298.15,'K'), Tmax=(959.173,'K')), NASAPolynomial(coeffs=[0.948472,0.0503431,-2.79798e-05,8.10682e-09,-1.02121e-12,-32646.6,19.403], Tmin=(959.173,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.551,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370547,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.985717747815464 [kcal/mol] +Sf298: 77.66279519105527 [cal/(mol-K)] +O 14.7415521 11.78828653 11.78828653 +C 12.55288289 12.3506167 12.3506167 +C 11.90685278 10.95888628 10.95888628 +C 14.07740015 12.34286202 12.34286202 +C 10.3783218 11.00249119 11.00249119 +H 12.28833154 10.36265478 10.36265478 +H 12.20905488 10.43722781 10.43722781 +H 12.27482342 12.87878433 12.87878433 +H 12.15824184 12.94098786 12.94098786 +H 14.45277383 13.36548176 13.36548176 +H 14.38751611 11.80957434 11.80957434 +H 9.95220942 9.99714178 9.99714178 +H 9.9573891 11.56993212 11.56993212 +H 10.04845539 11.47955835 11.47955835 +H 14.54097373 10.84508789 10.84508789 +""", +) + + +entry( + index = 542, + label = "NN=NO", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.37065,0.0549718,-8.08279e-05,6.10849e-08,-1.81372e-11,8495.34,33.582], Tmin=(298.15,'K'), Tmax=(816.547,'K')), NASAPolynomial(coeffs=[5.43843,0.0167173,-1.05535e-05,3.70916e-09,-5.70447e-13,7220.05,-2.50951], Tmin=(816.547,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.0386,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163728,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.134110275303616 [kcal/mol] +Sf298: 66.31703313419928 [cal/(mol-K)] +O 13.50308627 11.31778587 11.31778587 +N 11.01488249 11.07401149 11.07401149 +N 11.73582466 10.08846764 10.08846764 +N 12.9761291 10.10573002 10.10573002 +H 10.078335 11.10626678 11.10626678 +H 11.48459658 11.96522814 11.96522814 +H 14.45261583 11.18674941 11.18674941 +""", +) + + +entry( + index = 543, + label = "CC(=O)CN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49575,0.0708939,-8.38243e-05,5.77499e-08,-1.65554e-11,-24902.6,41.5285], Tmin=(298.15,'K'), Tmax=(823.166,'K')), NASAPolynomial(coeffs=[3.76474,0.0356139,-1.95371e-05,5.68603e-09,-7.43628e-13,-26098,7.91359], Tmin=(823.166,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-208.252,'kJ/mol'), Cp0=(0.000344738,'J/(mol*K)'), CpInf=(0.00292914,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.56002401545431 [kcal/mol] +Sf298: 78.48302345846831 [cal/(mol-K)] +O 12.29873364 12.14434999 12.14434999 +N 10.00386383 11.53810419 11.53810419 +C 11.34979842 11.1668849 11.1668849 +C 13.8965003 11.09772059 11.09772059 +C 12.49711287 11.53047583 11.53047583 +H 11.57921969 11.62895913 11.62895913 +H 11.39438665 10.08564845 10.08564845 +H 13.93133835 10.63730294 10.63730294 +H 14.26900234 10.38314206 10.38314206 +H 14.56197669 11.96308162 11.96308162 +H 9.97247344 12.53341693 12.53341693 +H 9.77283965 11.07784529 11.07784529 +""", +) + + +entry( + index = 544, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64866,0.0321794,-4.17505e-05,2.85381e-08,-7.85509e-12,-2174.05,5.33851], Tmin=(298.15,'K'), Tmax=(852.864,'K')), NASAPolynomial(coeffs=[2.24021,0.0139415,-9.67619e-06,3.468e-09,-5.0677e-13,-2837.43,-12.8044], Tmin=(852.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.6668,'kJ/mol'), Cp0=(1.66851e-06,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0846219055122304 [kcal/mol] +Sf298: 7.785554974159751 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02034473 1.6356344 12.6101136 +Pt 2.85006727 1.64522699 12.65383957 +Pt 5.65941796 1.64165474 12.62472402 +Pt 1.41108688 4.07856903 12.58947597 +Pt 4.25172937 4.07991261 12.62443023 +Pt 7.07008339 4.08164121 12.61340258 +Pt 2.82654805 6.53556933 12.58476194 +Pt 5.65334097 6.52010548 12.60980725 +Pt 8.48478498 6.53820246 12.58949839 +Pt -0.02435583 -0.01461665 14.92749847 +Pt 2.78793008 -0.0440523 14.93184302 +Pt 5.64695008 -0.03584418 14.90208546 +Pt 1.35594994 2.43554015 14.93193918 +Pt 4.08915945 2.36090592 15.05003643 +Pt 7.11632102 2.4161808 15.03114658 +Pt 2.79315217 4.90745526 14.90174317 +Pt 5.65171309 4.95332091 15.0309331 +Pt 8.50877889 4.91180653 14.91592198 +C 4.83499244 2.79389112 17.10665484 +C 5.68006797 3.2796168 16.09200124 +H 4.17247509 3.4786293 17.62783468 +H 5.09198287 1.87742153 17.62965768 +""", +) + + +entry( + index = 545, + label = "COCON=NC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.62817,0.0900277,-0.000101915,6.71458e-08,-1.86194e-11,-17140.7,47.3851], Tmin=(298.15,'K'), Tmax=(838.652,'K')), NASAPolynomial(coeffs=[4.03978,0.0486867,-2.7976e-05,8.37135e-09,-1.09946e-12,-18594.6,7.09225], Tmin=(838.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.218,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370472,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.400066844861055 [kcal/mol] +Sf298: 87.1919656045357 [cal/(mol-K)] +O 11.45931982 11.5054716 11.5054716 +O 12.99795395 11.76827692 11.76827692 +N 15.05452192 12.42935515 12.42935515 +N 14.249309 11.61435451 11.61435451 +C 12.0088524 10.93791475 10.93791475 +C 10.66535649 12.67788226 12.67788226 +C 16.37379721 12.31027876 12.31027876 +H 11.25506103 10.79837596 10.79837596 +H 12.45844776 9.99288615 9.99288615 +H 9.85926798 12.46092184 12.46092184 +H 10.23731086 12.95678411 12.95678411 +H 11.27625292 13.49853253 13.49853253 +H 16.40864292 11.53885659 11.53885659 +H 17.09958821 12.0928967 12.0928967 +H 16.62500799 13.28500778 13.28500778 +""", +) + + +entry( + index = 546, + label = "CC(N=C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.36763,0.0710467,-6.57771e-05,3.65307e-08,-8.88679e-12,1118.29,44.0546], Tmin=(298.15,'K'), Tmax=(914.145,'K')), NASAPolynomial(coeffs=[1.17855,0.0467774,-2.59527e-05,7.48644e-09,-9.43471e-13,104.325,17.7955], Tmin=(914.145,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(7.2763,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344694,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.886460877257287 [kcal/mol] +Sf298: 74.9728676994117 [cal/(mol-K)] +N 13.06620872 11.69522531 11.69522531 +C 12.03629778 11.84292316 11.84292316 +C 10.99363048 10.73397575 10.73397575 +C 11.40179926 13.23226128 13.23226128 +C 14.26966959 11.52200967 11.52200967 +H 12.47962615 11.75376763 11.75376763 +H 10.20003391 10.83551456 10.83551456 +H 10.55060851 10.79287913 10.79287913 +H 11.44986173 9.74806318 9.74806318 +H 10.61363891 13.36107733 13.36107733 +H 10.96662615 13.35476543 13.35476543 +H 12.14579473 14.01810063 14.01810063 +H 14.58716949 11.47793778 11.47793778 +H 15.04457796 11.41492954 11.41492954 +""", +) + + +entry( + index = 547, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7298,0.0545659,-6.0721e-05,4.07031e-08,-1.15951e-11,-44534.7,37.1886], Tmin=(298.15,'K'), Tmax=(819.665,'K')), NASAPolynomial(coeffs=[2.25055,0.0302657,-1.62587e-05,4.54624e-09,-5.6904e-13,-45351.3,14.1508], Tmin=(819.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.25,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.2173422149835 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 548, + label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.301867,0.0362033,-5.43763e-05,4.50489e-08,-1.5167e-11,-22685,-1.55812], Tmin=(298.15,'K'), Tmax=(706.143,'K')), NASAPolynomial(coeffs=[3.94137,0.0155868,-1.05816e-05,3.70181e-09,-5.28402e-13,-23199,-17.8502], Tmin=(706.143,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.593,'kJ/mol'), Cp0=(0.13228,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.497481055342526 [kcal/mol] +Sf298: 17.692685501920856 [cal/(mol-K)] +41 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02658908 1.64320142 12.63511081 +Pt 2.82422643 1.63032289 12.58049917 +Pt 5.67006003 1.64218083 12.62798306 +Pt 1.4075574 4.08912877 12.59401628 +Pt 4.2393628 4.08737393 12.59316491 +Pt 7.07096104 4.06941005 12.63175889 +Pt 2.8247531 6.53850359 12.59581718 +Pt 5.65449714 6.54077501 12.58716798 +Pt 8.48405911 6.53664724 12.58777097 +Pt -0.00929456 -0.01951012 14.92616146 +Pt 2.81243517 -0.00481764 14.9268707 +Pt 5.63307023 -0.02514273 14.91371452 +Pt 1.4220994 2.44978501 14.89958611 +Pt 4.20258789 2.44968245 14.90431395 +Pt 7.04973278 2.44433835 15.08805189 +Pt 2.81246 4.90366298 14.92752276 +Pt 5.63397018 4.92129213 14.91433138 +Pt 8.48336071 4.91582281 14.92612054 +O 9.03242646 2.45596281 18.25970275 +C 6.7224984 2.44326488 17.24205648 +C 7.9812099 2.45176527 17.78604136 +H 6.18119701 1.52867252 17.49456546 +H 6.17224647 3.35474601 17.48617969 +""", +) + + +entry( + index = 549, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.878665,0.0253437,-2.46002e-05,1.32242e-08,-2.94009e-12,-8050.68,10.4436], Tmin=(298.15,'K'), Tmax=(1028.91,'K')), NASAPolynomial(coeffs=[2.04135,0.0139904,-8.04674e-06,2.49731e-09,-3.33413e-13,-8651.5,-3.72665], Tmin=(1028.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.9689,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.66464568132055 [kcal/mol] +Sf298: 23.863875630057386 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00074139 1.64917553 12.63823186 +Pt 2.84715384 1.63594151 12.58138237 +Pt 5.69536678 1.65053117 12.63752886 +Pt 1.43238537 4.0942098 12.59965668 +Pt 4.26307258 4.09351814 12.59862626 +Pt 7.09705353 4.06626939 12.6483423 +Pt 2.84806361 6.54564311 12.59932268 +Pt 5.67995969 6.54254224 12.59006335 +Pt 8.50812596 6.54369083 12.5884863 +Pt 0.04886751 -0.00222383 14.92539035 +Pt 2.867134 0.01729553 14.9332841 +Pt 5.68473377 -0.00139082 14.91832967 +Pt 1.47732011 2.46596781 14.91359573 +Pt 4.25267816 2.46587466 14.91949511 +Pt 7.11786302 2.47941614 15.12007038 +Pt 2.86694077 4.92072034 14.93510144 +Pt 5.68466879 4.94013448 14.92312782 +Pt 8.54135033 4.94265084 14.92829713 +N 6.13577779 2.4470894 17.86197814 +C 7.17004756 2.45115209 17.04820643 +H 6.24981566 2.43246566 18.86743374 +H 5.19196451 2.45339818 17.4838604 +H 8.13076048 2.44124917 17.56324534 + + The two lowest frequencies, 0.0 and 65.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 550, + label = "CNC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88033,0.0543761,-5.96689e-05,3.9011e-08,-1.07949e-11,2979.15,37.5417], Tmin=(298.15,'K'), Tmax=(841.93,'K')), NASAPolynomial(coeffs=[2.23868,0.0300533,-1.63305e-05,4.69088e-09,-6.02988e-13,2117.27,13.7268], Tmin=(841.93,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.6648,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.109212488129412 [kcal/mol] +Sf298: 69.57153927950375 [cal/(mol-K)] +N 12.0418228 12.08136415 12.08136415 +N 13.44214855 10.26242021 10.26242021 +C 10.82242695 11.28987767 11.28987767 +C 13.27690312 11.52937658 11.52937658 +H 10.67050923 10.86617084 10.86617084 +H 10.87314047 10.46078809 10.46078809 +H 9.97614469 11.92745768 11.92745768 +H 11.9678669 13.08242434 13.08242434 +H 14.07898679 12.27567783 12.27567783 +H 14.43095546 10.04463036 10.04463036 +""", +) + + +entry( + index = 551, + label = "OCN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09708,0.0490987,-6.70429e-05,4.95431e-08,-1.47366e-11,-17848.8,33.6114], Tmin=(298.15,'K'), Tmax=(805.947,'K')), NASAPolynomial(coeffs=[3.90181,0.0193286,-1.16417e-05,3.72093e-09,-5.24332e-13,-18815.9,5.96374], Tmin=(805.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163734,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.37378798598727 [kcal/mol] +Sf298: 67.0218309479019 [cal/(mol-K)] +O 13.09530105 10.46144369 10.46144369 +O 10.8413561 9.48575451 9.48575451 +N 10.83895582 10.69681701 10.69681701 +C 12.13358584 11.33127931 11.33127931 +H 11.83446115 12.08926349 12.08926349 +H 12.47269075 11.85921551 11.85921551 +H 12.69103508 9.57114068 9.57114068 +""", +) + + +entry( + index = 552, + label = "C=CC=CC=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.51377,0.0795086,-7.61177e-05,4.04023e-08,-8.99006e-12,12773.1,48.4712], Tmin=(298.15,'K'), Tmax=(1005.23,'K')), NASAPolynomial(coeffs=[2.39728,0.0480279,-2.91408e-05,9.24631e-09,-1.24132e-12,11182.7,10.264], Tmin=(1005.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(103.334,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.948780549085868 [kcal/mol] +Sf298: 74.9400151765402 [cal/(mol-K)] +C 13.37046467 10.90921995 10.90921995 +C 14.42743245 10.56003439 10.56003439 +C 11.99091788 10.79436771 10.79436771 +C 15.81171997 10.67196302 10.67196302 +C 10.93317082 11.14882919 11.14882919 +C 16.85547393 10.31875421 10.31875421 +H 11.81960801 10.39290805 10.39290805 +H 13.55564096 11.30391151 11.30391151 +H 14.23863335 10.16423286 10.16423286 +H 16.00434101 11.06477091 11.06477091 +H 11.05931913 11.55262562 11.55262562 +H 9.92068753 11.04617525 11.04617525 +H 17.87579967 10.41158099 10.41158099 +H 16.71255338 9.91600028 9.91600028 +""", +) + + +entry( + index = 553, + label = "COCOO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1239,0.0686964,-8.56539e-05,6.12271e-08,-1.80507e-11,-38465.8,40.0553], Tmin=(298.15,'K'), Tmax=(805.7,'K')), NASAPolynomial(coeffs=[4.18989,0.0323867,-1.8056e-05,5.29485e-09,-6.95752e-13,-39644.3,6.35046], Tmin=(805.7,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.748,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267182,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.50631188648505 [kcal/mol] +Sf298: 78.35747156204714 [cal/(mol-K)] +O 11.79671639 11.82695199 11.82695199 +O 14.05953249 11.39693597 11.39693597 +O 14.37345471 12.6883171 12.6883171 +C 12.78320331 11.01241468 11.01241468 +C 10.54811705 11.8015694 11.8015694 +H 12.70024567 11.05322067 11.05322067 +H 12.71567178 9.97295362 9.97295362 +H 10.66853273 12.10476588 12.10476588 +H 10.08411402 10.80728988 10.80728988 +H 9.89976815 12.51282219 12.51282219 +H 15.25615809 12.45869394 12.45869394 +""", +) + + +entry( + index = 554, + label = "CC(=C)ON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93093,0.0732759,-8.57552e-05,5.6939e-08,-1.56134e-11,733.822,41.5904], Tmin=(298.15,'K'), Tmax=(856.367,'K')), NASAPolynomial(coeffs=[3.97925,0.0363221,-2.10169e-05,6.53294e-09,-8.95875e-13,-620.757,4.65623], Tmin=(856.367,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.57887,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293029,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.3012175447733485 [kcal/mol] +Sf298: 74.90883821092729 [cal/(mol-K)] +O 13.33415729 12.07245682 12.07245682 +N 14.29083579 11.0801165 11.0801165 +C 11.40231172 10.62302302 10.62302302 +C 12.04471821 11.98107102 11.98107102 +C 11.44538606 13.12975262 13.12975262 +H 11.50961446 10.11222465 10.11222465 +H 11.83605002 9.9788643 9.9788643 +H 10.34107441 10.72573406 10.72573406 +H 11.98038196 14.06790248 14.06790248 +H 10.40526169 13.14434644 13.14434644 +H 13.93172355 10.17178946 10.17178946 +H 14.21617429 11.09828192 11.09828192 +""", +) + + +entry( + index = 555, + label = "[O-]N=[NH+]ON", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34341,0.0651768,-9.92755e-05,7.81332e-08,-2.41921e-11,16674.9,35.1087], Tmin=(298.15,'K'), Tmax=(785.929,'K')), NASAPolynomial(coeffs=[6.6692,0.019309,-1.17377e-05,3.88232e-09,-5.74394e-13,15258.1,-6.2013], Tmin=(785.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(138.337,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189541,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.042852202812476 [kcal/mol] +Sf298: 74.34980076349657 [cal/(mol-K)] +O 11.90951747 9.98564939 9.98564939 +O 14.72652508 11.56406516 11.56406516 +N 13.13706837 10.59796448 10.59796448 +N 10.88224537 11.01244943 11.01244943 +N 13.76662803 10.80607889 10.80607889 +H 13.24477631 11.31389258 11.31389258 +H 10.65744381 10.76536372 10.76536372 +H 10.09204467 10.69634512 10.69634512 +""", +) + + +entry( + index = 556, + label = "OON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.06356,0.054478,-8.14915e-05,6.34655e-08,-1.94873e-11,2567.76,32.7522], Tmin=(298.15,'K'), Tmax=(791.563,'K')), NASAPolynomial(coeffs=[5.39732,0.016778,-1.00546e-05,3.30359e-09,-4.87326e-13,1386.54,-1.49873], Tmin=(791.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(21.003,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.489501759040388 [kcal/mol] +Sf298: 67.82998692290315 [cal/(mol-K)] +O 13.07932275 10.76171654 10.76171654 +O 14.259362 10.00075872 10.00075872 +N 12.00478598 10.31705242 10.31705242 +C 10.91363935 10.8619175 10.8619175 +H 10.02953273 10.5973568 10.5973568 +H 10.84320092 11.55514637 11.55514637 +H 14.56661176 10.53009207 10.53009207 +""", +) + + +entry( + index = 557, + label = "O=NC=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64317,0.0526354,-8.31639e-05,6.6563e-08,-2.08935e-11,-8270.11,32.2176], Tmin=(298.15,'K'), Tmax=(775.356,'K')), NASAPolynomial(coeffs=[5.73266,0.0145858,-9.55675e-06,3.27712e-09,-4.89041e-13,-9413.94,-1.49024], Tmin=(775.356,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.7969,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.979705748803418 [kcal/mol] +Sf298: 70.33711948743102 [cal/(mol-K)] +O 10.39658051 9.78619708 9.78619708 +O 13.39778154 10.28144184 10.28144184 +N 10.33731672 11.00345719 11.00345719 +C 11.49055839 11.83540917 11.83540917 +C 12.68435136 11.20450295 11.20450295 +H 11.32045528 12.89470992 12.89470992 +""", +) + + +entry( + index = 558, + label = "CN=NC(O)C", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42392,0.0838173,-9.56099e-05,6.2963e-08,-1.73266e-11,-9088.99,44.8924], Tmin=(298.15,'K'), Tmax=(848.231,'K')), NASAPolynomial(coeffs=[4.01805,0.044007,-2.5209e-05,7.6307e-09,-1.01825e-12,-10521.1,5.55453], Tmin=(848.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.2535,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.73129731178243 [kcal/mol] +Sf298: 81.36120722389529 [cal/(mol-K)] +O 11.35707059 13.03197717 13.03197717 +N 13.14400788 11.50385203 11.50385203 +N 13.99698068 11.40993073 11.40993073 +C 11.80435147 11.90444897 11.90444897 +C 10.82494426 10.769139 10.769139 +C 15.32316154 11.00753079 11.00753079 +H 11.89661355 12.14588969 12.14588969 +H 9.82987185 11.07833083 11.07833083 +H 10.7923381 10.51807227 10.51807227 +H 11.1248972 9.88761334 9.88761334 +H 15.3531123 10.90658257 10.90658257 +H 16.04468347 11.75185505 11.75185505 +H 15.57692247 10.06042742 10.06042742 +H 11.96057035 13.76771172 13.76771172 +""", +) + + +entry( + index = 559, + label = "C=C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.71295,0.0871644,-0.000101719,6.70604e-08,-1.82626e-11,-7773.28,45.468], Tmin=(298.15,'K'), Tmax=(860.316,'K')), NASAPolynomial(coeffs=[4.68476,0.0434669,-2.55248e-05,8.01228e-09,-1.10252e-12,-9390.16,1.54407], Tmin=(860.316,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-66.4764,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.084450405048509 [kcal/mol] +Sf298: 80.74385008145462 [cal/(mol-K)] +O 11.30670665 13.07058316 13.07058316 +C 11.96232415 12.19501564 12.19501564 +C 10.96891972 11.1971086 11.1971086 +C 13.06335881 11.49294227 11.49294227 +C 15.56121538 11.48005941 11.48005941 +C 14.31598684 11.4813564 11.4813564 +H 12.41334121 12.79129981 12.79129981 +H 11.47296938 10.54756791 10.54756791 +H 10.5207732 10.57786005 10.57786005 +H 10.16911844 11.72581791 11.72581791 +H 12.75796826 10.97025141 10.97025141 +H 16.26193554 12.23893125 12.23893125 +H 15.94067538 10.71883008 10.71883008 +H 10.55719951 13.48461396 13.48461396 +""", +) + + +entry( + index = 560, + label = "C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65356,0.0648248,-7.14679e-05,4.50951e-08,-1.19143e-11,-19053.2,40.8215], Tmin=(298.15,'K'), Tmax=(875.272,'K')), NASAPolynomial(coeffs=[2.83078,0.0351916,-2.06843e-05,6.41527e-09,-8.66405e-13,-20188.3,10.4021], Tmin=(875.272,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267141,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.39363202001881 [kcal/mol] +Sf298: 72.58389759863118 [cal/(mol-K)] +O 13.47473157 13.10574111 13.10574111 +C 14.0298674 11.02170666 11.02170666 +C 13.06669329 12.04943697 12.04943697 +C 11.60286537 11.77554337 11.77554337 +C 11.02133846 10.67062808 10.67062808 +H 13.78675225 10.7898285 10.7898285 +H 13.97236833 10.08801407 10.08801407 +H 15.04138404 11.41636438 11.41636438 +H 11.0050339 12.5762839 12.5762839 +H 9.94511866 10.54979608 10.54979608 +H 11.59165524 9.85844327 9.85844327 +""", +) + + +entry( + index = 561, + label = "C=CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22838,0.0735961,-8.13229e-05,5.06322e-08,-1.31543e-11,-40644.3,44.9587], Tmin=(298.15,'K'), Tmax=(886.997,'K')), NASAPolynomial(coeffs=[3.26171,0.0398177,-2.41988e-05,7.69642e-09,-1.05252e-12,-41972.9,9.72169], Tmin=(886.997,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-339.732,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.01816880883065 [kcal/mol] +Sf298: 78.71446727812595 [cal/(mol-K)] +O 13.56444452 12.28399841 12.28399841 +O 14.09983842 10.31218427 10.31218427 +C 12.24487542 12.31691984 12.31691984 +C 11.21447513 11.63735889 11.63735889 +C 10.49725643 10.59289605 10.59289605 +C 14.35337887 11.22144834 11.22144834 +H 12.32678253 11.86273663 11.86273663 +H 12.04352265 13.38532156 13.38532156 +H 11.06063093 12.05788941 12.05788941 +H 9.74066573 10.14363009 10.14363009 +H 10.64848119 10.15323255 10.15323255 +H 15.28843664 11.32450643 11.32450643 +""", +) + + +entry( + index = 562, + label = "[O-]N=[NH+]N=N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86414,0.0577795,-8.90823e-05,7.10584e-08,-2.23544e-11,33535.6,33.5204], Tmin=(298.15,'K'), Tmax=(772.966,'K')), NASAPolynomial(coeffs=[5.93669,0.0174134,-1.07532e-05,3.50496e-09,-5.069e-13,32329.6,-2.10571], Tmin=(772.966,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(278.735,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00163735,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.33243967617148 [kcal/mol] +Sf298: 73.02149253016536 [cal/(mol-K)] +O 9.70399129 10.13910665 10.13910665 +N 11.43624548 11.50455964 11.50455964 +N 12.38802877 10.50895261 10.50895261 +N 10.05355073 11.29607467 11.29607467 +N 13.58063013 10.85964433 10.85964433 +H 11.69656846 12.49249566 12.49249566 +H 13.69624781 11.89857973 11.89857973 +""", +) + + +entry( + index = 563, + label = "C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5029,0.0714969,-7.11524e-05,4.07887e-08,-9.91982e-12,5859.36,44.0452], Tmin=(298.15,'K'), Tmax=(930.699,'K')), NASAPolynomial(coeffs=[2.17691,0.0427883,-2.48837e-05,7.64638e-09,-1.01738e-12,4615.96,12.2987], Tmin=(930.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.5897,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318854,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.189052665330747 [kcal/mol] +Sf298: 73.28576597470308 [cal/(mol-K)] +C 13.84186696 10.97275603 10.97275603 +C 12.98340765 12.19911443 12.19911443 +C 11.62675281 12.04880248 12.04880248 +C 13.43835831 13.42448062 13.42448062 +C 11.02509599 10.90187171 10.90187171 +H 13.37387979 10.26256797 10.26256797 +H 14.82049093 11.24054472 11.24054472 +H 13.98756822 10.45015833 10.45015833 +H 11.06646796 12.97614485 12.97614485 +H 10.01058873 10.90344986 10.90344986 +H 11.51782911 9.94020338 9.94020338 +H 14.43299831 13.57851418 13.57851418 +H 12.82197943 14.30649693 14.30649693 +""", +) + + +entry( + index = 564, + label = "CC(CN)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4737,0.0780191,-8.32858e-05,5.2027e-08,-1.37073e-11,-26896.8,44.8605], Tmin=(298.15,'K'), Tmax=(877.4,'K')), NASAPolynomial(coeffs=[3.07153,0.0436189,-2.44719e-05,7.33632e-09,-9.72719e-13,-28220.8,9.44643], Tmin=(877.4,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.531,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.48369833144793 [kcal/mol] +Sf298: 78.2104578750576 [cal/(mol-K)] +O 13.17484919 10.92233916 10.92233916 +N 10.61943434 12.29445682 12.29445682 +C 12.63469579 11.84391996 11.84391996 +C 11.353823 11.26299056 11.26299056 +C 13.68237953 12.24237726 12.24237726 +H 12.35652852 12.72167956 12.72167956 +H 11.62300926 10.46298419 10.46298419 +H 10.77080537 10.805233 10.805233 +H 13.26594387 12.9509073 12.9509073 +H 14.54707904 12.69358903 12.69358903 +H 14.02270934 11.36087544 11.36087544 +H 9.87912687 11.86826939 11.86826939 +H 10.16242477 12.935855 12.935855 +H 13.58912365 10.19202161 10.19202161 +""", +) + + +entry( + index = 565, + label = "CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.35811,0.0462156,-5.09162e-05,3.43645e-08,-9.84618e-12,11972.1,34.1806], Tmin=(298.15,'K'), Tmax=(820.503,'K')), NASAPolynomial(coeffs=[1.91287,0.0253927,-1.28456e-05,3.42915e-09,-4.19664e-13,11271.3,14.4209], Tmin=(820.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021543,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.705382292253635 [kcal/mol] +Sf298: 64.66657672084025 [cal/(mol-K)] +N 12.06464072 10.93795699 10.93795699 +N 13.16581939 11.27984099 11.27984099 +C 10.845244 10.7866773 10.7866773 +H 10.01282425 10.59299217 10.59299217 +H 10.60003158 11.67138781 11.67138781 +H 10.96176552 9.93382554 9.93382554 +H 11.91838314 11.6716332 11.6716332 +H 14.02297775 11.06813432 11.06813432 +H 13.17243833 12.27943474 12.27943474 +""", +) + + +entry( + index = 566, + label = "[O-]N=[NH+]N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.10679,0.0507298,-7.22701e-05,5.46994e-08,-1.64651e-11,13041,33.4034], Tmin=(298.15,'K'), Tmax=(802.964,'K')), NASAPolynomial(coeffs=[4.53568,0.0176426,-1.04652e-05,3.38934e-09,-4.91104e-13,11974.2,2.81454], Tmin=(802.964,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(107.941,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163751,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.07583353939318 [kcal/mol] +Sf298: 67.0870789558716 [cal/(mol-K)] +O 10.36425612 13.04271429 13.04271429 +N 11.07204151 10.9851646 10.9851646 +N 12.38829902 11.36750685 11.36750685 +N 10.03488016 11.8509755 11.8509755 +H 10.79923839 10.0392803 10.0392803 +H 12.31015597 12.36047576 12.36047576 +H 12.96099311 11.31933493 11.31933493 +""", +) + + +entry( + index = 567, + label = "O=CCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32981,0.0660985,-7.96518e-05,5.34617e-08,-1.48251e-11,-64215.9,40.6747], Tmin=(298.15,'K'), Tmax=(843.033,'K')), NASAPolynomial(coeffs=[3.71022,0.0326965,-2.02223e-05,6.4671e-09,-8.89521e-13,-65403,7.91246], Tmin=(843.033,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-535.102,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -124.95059330821658 [kcal/mol] +Sf298: 76.12499850934974 [cal/(mol-K)] +O 13.11105455 11.5118767 11.5118767 +O 11.22747737 9.78088923 9.78088923 +O 13.81863011 11.75203682 11.75203682 +C 11.80775033 12.00054547 12.00054547 +C 10.90532752 10.92848941 10.92848941 +C 14.0066386 11.41048239 11.41048239 +H 11.35910144 12.36997045 12.36997045 +H 11.87424941 12.82800787 12.82800787 +H 9.8804159 11.29751197 11.29751197 +H 14.93246654 10.97475388 10.97475388 +""", +) + + +entry( + index = 568, + label = "NNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.66111,0.0651682,-9.25566e-05,7.04972e-08,-2.13943e-11,7160.46,36.6087], Tmin=(298.15,'K'), Tmax=(797.298,'K')), NASAPolynomial(coeffs=[5.74707,0.0229868,-1.32022e-05,4.14757e-09,-5.90787e-13,5819.63,-2.05168], Tmin=(797.298,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.9457,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.03735527148977 [kcal/mol] +Sf298: 74.19872218783267 [cal/(mol-K)] +O 14.7578337 12.66854758 12.66854758 +N 11.71701903 11.44185059 11.44185059 +N 10.68663624 11.43939657 11.43939657 +C 12.97882299 11.00021129 11.00021129 +C 13.91948467 11.86663452 11.86663452 +H 11.8134002 12.35574058 12.35574058 +H 13.14068301 9.94191794 9.94191794 +H 10.71431856 12.30396267 12.30396267 +H 9.79490695 11.4018895 11.4018895 +""", +) + + +entry( + index = 569, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84524,0.0700324,-9.46572e-05,7.05979e-08,-2.13544e-11,-30973.5,38.6397], Tmin=(298.15,'K'), Tmax=(791.898,'K')), NASAPolynomial(coeffs=[5.2762,0.0290103,-1.69548e-05,5.18429e-09,-7.03764e-13,-32259.8,1.35325], Tmin=(791.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-258.167,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241257,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.4589002785977 [kcal/mol] +Sf298: 78.84726988868967 [cal/(mol-K)] +O 9.63609421 12.85839647 12.85839647 +O 15.05393533 12.09297052 12.09297052 +C 11.58564966 11.46849277 11.46849277 +C 12.93971132 11.26103272 11.26103272 +C 10.66909593 12.41744438 12.41744438 +C 14.05940806 11.70345058 11.70345058 +H 11.05125352 10.51280246 10.51280246 +H 11.66958826 11.85115699 11.85115699 +H 13.03232994 10.72286244 10.72286244 +H 11.00597665 12.6796367 12.6796367 +""", +) + + +entry( + index = 570, + label = "C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53529,0.041828,-6.21624e-05,4.93872e-08,-1.55072e-11,15941.7,28.836], Tmin=(298.15,'K'), Tmax=(777.951,'K')), NASAPolynomial(coeffs=[4.04251,0.0131487,-6.86482e-06,1.99999e-09,-2.79062e-13,15073.8,3.3268], Tmin=(777.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(132.32,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137892,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.550288613644284 [kcal/mol] +Sf298: 60.01156417324038 [cal/(mol-K)] +N 13.03568948 10.90793328 10.90793328 +C 10.51657678 10.92164979 10.92164979 +C 11.82752477 10.9058759 10.9058759 +H 9.9578285 9.99867235 9.99867235 +H 9.98349972 11.86125988 11.86125988 +H 13.65024319 10.91424323 10.91424323 +""", +) + + +entry( + index = 571, + label = "NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45303,0.0469787,-5.69902e-05,3.91852e-08,-1.1015e-11,4544.4,33.4549], Tmin=(298.15,'K'), Tmax=(845.257,'K')), NASAPolynomial(coeffs=[2.91094,0.0215941,-1.19412e-05,3.65335e-09,-5.05501e-13,3637.64,8.4788], Tmin=(845.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.8742,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.86743000456579 [kcal/mol] +Sf298: 62.1457069448707 [cal/(mol-K)] +N 13.21073184 11.78673113 11.78673113 +C 12.09331739 10.9553699 10.9553699 +C 10.83370479 11.27291419 11.27291419 +H 12.31700781 9.98546774 9.98546774 +H 14.09270367 11.31655221 11.31655221 +H 13.1141838 12.59220522 12.59220522 +H 10.03303703 10.57139215 10.57139215 +H 10.57566254 12.23238572 12.23238572 +""", +) + + +entry( + index = 572, + label = "CCC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04418,0.0791389,-9.25255e-05,6.21975e-08,-1.73989e-11,-37432.7,43.815], Tmin=(298.15,'K'), Tmax=(838.326,'K')), NASAPolynomial(coeffs=[4.08595,0.0403441,-2.31062e-05,6.98912e-09,-9.33939e-13,-38795.7,6.02609], Tmin=(838.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-312.7,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318797,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.19293053114676 [kcal/mol] +Sf298: 81.00718656368832 [cal/(mol-K)] +O 14.33582215 11.16312396 11.16312396 +O 13.74680224 11.43554192 11.43554192 +N 15.73295349 11.06651224 11.06651224 +C 12.02435987 11.18991536 11.18991536 +C 10.96001159 11.76110284 11.76110284 +C 13.42939554 11.29573388 11.29573388 +H 11.8466789 10.12257006 10.12257006 +H 12.0002366 11.66477775 11.66477775 +H 9.96976909 11.6191426 11.6191426 +H 11.11113059 12.82895692 12.82895692 +H 10.98577884 11.26472905 11.26472905 +H 15.68637975 11.35141976 11.35141976 +H 16.15822161 11.84515612 11.84515612 +""", +) + + +entry( + index = 573, + label = "C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64518,0.0492938,-5.81367e-05,3.84078e-08,-1.04607e-11,28183.1,35.8814], Tmin=(298.15,'K'), Tmax=(859.853,'K')), NASAPolynomial(coeffs=[2.71975,0.0243342,-1.45911e-05,4.64277e-09,-6.42774e-13,27260.6,10.8092], Tmin=(859.853,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(233.302,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.910263972882895 [kcal/mol] +Sf298: 66.0505823078842 [cal/(mol-K)] +N 13.1695394 11.93788231 11.93788231 +N 13.85600171 11.16956815 11.16956815 +C 11.77887652 11.95981454 11.95981454 +C 11.04424158 10.87057999 10.87057999 +H 11.33581079 12.93712771 12.93712771 +H 11.50083778 9.89229723 9.89229723 +H 9.96945248 10.94127357 10.94127357 +H 14.81825633 11.21113524 11.21113524 +""", +) + + +entry( + index = 574, + label = "NCN=N", + molecule = """ +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53241,0.0522997,-6.20867e-05,4.30179e-08,-1.24161e-11,23869,36.6051], Tmin=(298.15,'K'), Tmax=(817.745,'K')), NASAPolynomial(coeffs=[2.77573,0.026334,-1.44555e-05,4.18505e-09,-5.43713e-13,23000.9,12.0646], Tmin=(817.745,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(197.614,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00215371,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.61625450748205 [kcal/mol] +Sf298: 70.27017220518464 [cal/(mol-K)] +N 10.65671643 10.76901343 10.76901343 +N 12.91713586 10.19580809 10.19580809 +N 14.00442272 10.24826497 10.24826497 +C 11.9631215 11.32425453 11.32425453 +H 12.01404226 11.83713338 11.83713338 +H 12.27839174 12.02341497 12.02341497 +H 9.96555791 11.51046823 11.51046823 +H 10.35913436 10.12397057 10.12397057 +H 14.09883282 11.1306863 11.1306863 +""", +) + + +entry( + index = 575, + label = "CCOON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45229,0.0732941,-8.99078e-05,6.36212e-08,-1.8592e-11,-9273.31,41.1303], Tmin=(298.15,'K'), Tmax=(812.418,'K')), NASAPolynomial(coeffs=[4.33105,0.034976,-1.91665e-05,5.57696e-09,-7.32208e-13,-10538.1,5.1963], Tmin=(812.418,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.1953,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00292946,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.349369650778588 [kcal/mol] +Sf298: 79.16308232200593 [cal/(mol-K)] +O 12.765862 11.55931431 11.55931431 +O 14.25183198 10.91052902 10.91052902 +N 15.16221066 11.77484789 11.77484789 +C 11.84585052 10.50659437 10.50659437 +C 10.45751809 11.08823197 11.08823197 +H 12.04682838 9.6670293 9.6670293 +H 11.91931705 10.14563499 10.14563499 +H 10.38326834 11.45568369 11.45568369 +H 9.70368551 10.31125057 10.31125057 +H 10.24603726 11.91139449 11.91139449 +H 15.14891523 12.64849665 12.64849665 +H 15.08537027 11.9380916 11.9380916 +""", +) + + +entry( + index = 576, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.04463,0.0132875,-2.48156e-05,2.15495e-08,-7.171e-12,-16421.9,-1.67051], Tmin=(298.15,'K'), Tmax=(735.353,'K')), NASAPolynomial(coeffs=[2.09753,0.00212047,-2.0362e-06,8.97538e-10,-1.4977e-13,-16723.8,-10.9435], Tmin=(735.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-136.178,'kJ/mol'), Cp0=(1.5393e-18,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.79208379314349 [kcal/mol] +Sf298: 3.2143678606625543 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00971281 1.64454337 12.62361716 +Pt 2.84783718 1.6442187 12.62562423 +Pt 5.66566323 1.64226233 12.6063271 +Pt 1.41942322 4.08494372 12.58802697 +Pt 4.25503541 4.08547561 12.60627401 +Pt 7.07663593 4.08570941 12.60520189 +Pt 2.83593983 6.54119434 12.58922799 +Pt 5.66619298 6.52516045 12.623632 +Pt 8.49429098 6.54263962 12.58802756 +Pt 0.00790674 0.00456168 14.93159912 +Pt 2.83642287 0.00376801 14.93457843 +Pt 5.66850788 -0.01831814 14.90654038 +Pt 1.42154101 2.45452049 14.93454196 +Pt 4.15549098 2.39915093 14.98380488 +Pt 7.18139614 2.40070697 14.98193684 +Pt 2.81840644 4.91818188 14.90649843 +Pt 5.66969278 5.01889952 14.98193514 +Pt 8.5221049 4.92022792 14.90298691 +O 5.66935001 3.27317385 16.07206503 +""", +) + + +entry( + index = 577, + label = "NNNO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95904,0.0614354,-8.24409e-05,5.96402e-08,-1.72447e-11,14898.3,36.8777], Tmin=(298.15,'K'), Tmax=(831.482,'K')), NASAPolynomial(coeffs=[4.97119,0.0232844,-1.3614e-05,4.45446e-09,-6.51598e-13,13579.6,0.0826401], Tmin=(831.482,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.919,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.04697536752994 [kcal/mol] +Sf298: 69.86836488907109 [cal/(mol-K)] +O 13.30005303 11.67902925 11.67902925 +N 11.71099082 10.56840179 10.56840179 +N 12.70575297 11.58494156 11.58494156 +N 10.44281568 10.89309805 10.89309805 +H 11.56184172 10.29207936 10.29207936 +H 12.24831693 12.50305197 12.50305197 +H 10.56824354 10.87797635 10.87797635 +H 10.14841488 11.83942196 11.83942196 +H 14.08997298 11.12698259 11.12698259 +""", +) + + +entry( + index = 578, + label = "CCON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.15601,0.0590769,-6.38037e-05,4.13902e-08,-1.1415e-11,-8310.81,38.7649], Tmin=(298.15,'K'), Tmax=(842.965,'K')), NASAPolynomial(coeffs=[2.28158,0.0332753,-1.78926e-05,5.08191e-09,-6.47235e-13,-9227.57,13.4604], Tmin=(842.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.3266,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.138491668674583 [kcal/mol] +Sf298: 71.33934095331293 [cal/(mol-K)] +O 11.22810137 11.82756919 11.82756919 +N 10.65531113 10.51109561 10.51109561 +C 12.57620032 11.65238223 11.65238223 +C 13.55570915 11.22645885 11.22645885 +H 12.83360232 12.64213046 12.64213046 +H 12.57968647 10.93880184 10.93880184 +H 13.29410124 10.24569995 10.24569995 +H 14.56565682 11.16370527 11.16370527 +H 13.56627664 11.95151378 11.95151378 +H 10.38780802 10.58696341 10.58696341 +H 9.77629341 10.53324524 10.53324524 +""", +) + + +entry( + index = 579, + label = "C=C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7797,0.0816201,-0.0001067,7.69179e-08,-2.24559e-11,1693.91,40.9161], Tmin=(298.15,'K'), Tmax=(818.64,'K')), NASAPolynomial(coeffs=[5.91698,0.0342424,-1.98923e-05,6.22815e-09,-8.69128e-13,106.238,-3.9247], Tmin=(818.64,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.9402,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.739673346863057 [kcal/mol] +Sf298: 78.6976328657888 [cal/(mol-K)] +O 11.18604247 11.09619774 11.09619774 +C 10.98681926 10.79800696 10.79800696 +C 11.89393809 10.91271602 10.91271602 +C 15.78929224 10.69188783 10.69188783 +C 13.21934172 10.83435841 10.83435841 +C 14.47695875 10.77394842 10.77394842 +H 10.35395063 11.68658876 11.68658876 +H 10.32466976 9.93396399 9.93396399 +H 11.56184015 10.68471984 10.68471984 +H 16.45772379 10.76829374 10.76829374 +H 16.23576794 10.54219142 10.54219142 +H 11.8171576 11.16524851 11.16524851 +""", +) + + +entry( + index = 580, + label = "C=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.62604,0.0833937,-0.000103112,6.8537e-08,-1.84181e-11,-60921.7,45.045], Tmin=(298.15,'K'), Tmax=(876.909,'K')), NASAPolynomial(coeffs=[5.57184,0.0368766,-2.35427e-05,8.04484e-09,-1.17234e-12,-62710.2,-2.81443], Tmin=(876.909,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-508.393,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292985,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -118.00131842963017 [kcal/mol] +Sf298: 78.55663672558737 [cal/(mol-K)] +O 12.07104591 11.52841903 11.52841903 +O 10.22046292 12.81333654 12.81333654 +O 13.1993338 13.16725987 13.16725987 +C 10.73528041 11.52652598 11.52652598 +C 13.08747131 11.82804264 11.82804264 +C 13.91662506 10.9129111 10.9129111 +H 10.74190595 10.90710656 10.90710656 +H 10.11930904 11.0929152 11.0929152 +H 13.75883753 9.86829009 9.86829009 +H 14.74941065 11.21247459 11.21247459 +H 10.53463896 13.1098999 13.1098999 +H 12.73480302 13.65978729 13.65978729 +""", +) + + +entry( + index = 581, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.425165,0.0284941,-3.88239e-05,2.87651e-08,-8.66509e-12,-12574.6,0.926643], Tmin=(298.15,'K'), Tmax=(778.472,'K')), NASAPolynomial(coeffs=[2.5798,0.0130536,-9.07209e-06,3.28604e-09,-4.82626e-13,-13042.5,-12.818], Tmin=(778.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.243,'kJ/mol'), Cp0=(0.000454316,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.301886603241467 [kcal/mol] +Sf298: 10.94648650909412 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00400875 1.60714504 12.59745324 +Pt 2.81091673 1.63169056 12.65307313 +Pt 5.69028998 1.63307354 12.65841073 +Pt 1.41730403 4.05400509 12.61022693 +Pt 4.2483723 4.0597635 12.60145641 +Pt 7.08058401 4.05398464 12.61135407 +Pt 2.82390242 6.50891659 12.57984767 +Pt 5.67375496 6.50952837 12.58267265 +Pt 8.4958424 6.53835416 12.56955208 +Pt 0.00215571 -0.11487182 14.87334826 +Pt 2.84042632 -0.06975468 14.93338089 +Pt 5.66179363 -0.06674129 14.92816431 +Pt 1.42119781 2.37668035 15.00649643 +Pt 4.25187416 2.39329435 14.95478516 +Pt 7.09142967 2.38154966 15.0159459 +Pt 2.83829209 4.84708796 14.9261187 +Pt 5.66125969 4.84409268 14.92251598 +Pt 8.49543328 4.90802791 14.87498432 +O 7.76980839 2.42978657 17.02499951 +N 9.17565012 2.40858572 17.01287527 +H 9.51890489 3.24683115 17.48716112 +H 9.49400277 1.56556326 17.49597633 +""", +) + + +entry( + index = 582, + label = "C=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20422,0.0575855,-8.11703e-05,6.20725e-08,-1.90652e-11,-180.269,34.3102], Tmin=(298.15,'K'), Tmax=(784.847,'K')), NASAPolynomial(coeffs=[4.82746,0.0217501,-1.26852e-05,3.90272e-09,-5.37117e-13,-1284.09,2.08953], Tmin=(784.847,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.90161,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189627,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.220070601692587 [kcal/mol] +Sf298: 71.17942065727267 [cal/(mol-K)] +O 14.88716675 9.91819719 9.91819719 +N 11.89497885 11.34872653 11.34872653 +C 13.22566823 11.68030829 11.68030829 +C 11.06608432 12.27829877 12.27829877 +C 14.09736387 10.7281005 10.7281005 +H 13.62222871 12.69499548 12.69499548 +H 10.0290053 12.00800837 12.00800837 +H 11.34438099 13.33407164 13.33407164 +""", +) + + +entry( + index = 583, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.26486,0.0266337,-3.15142e-05,2.13944e-08,-6.02125e-12,5369.22,8.37723], Tmin=(298.15,'K'), Tmax=(825.833,'K')), NASAPolynomial(coeffs=[2.35823,0.0139285,-8.43703e-06,2.76496e-09,-3.8164e-13,4935.98,-3.77569], Tmin=(825.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.2334,'kJ/mol'), Cp0=(8.31552,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.38872544013945 [kcal/mol] +Sf298: 26.991625631251686 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0314843 1.64822481 12.62733919 +Pt 2.81162644 1.63962165 12.58389991 +Pt 5.6619046 1.65271266 12.63804019 +Pt 1.39465656 4.09451686 12.59723527 +Pt 4.22768945 4.09490846 12.59687112 +Pt 7.05887651 4.07546734 12.63584728 +Pt 2.81208608 6.54730346 12.59797965 +Pt 5.64608777 6.54733059 12.58865412 +Pt 8.47373606 6.54611907 12.58876299 +Pt -0.03459475 0.01143553 14.92047029 +Pt 2.79124406 0.01705635 14.92416042 +Pt 5.61732202 0.00687209 14.91925744 +Pt 1.38593992 2.46805766 14.91914508 +Pt 4.19038873 2.4671317 14.91489696 +Pt 7.03623951 2.47986159 15.10900734 +Pt 2.79258303 4.92144025 14.92604358 +Pt 5.61916754 4.92999321 14.92448422 +Pt 8.46269975 4.9330848 14.92633414 +N 6.25322428 3.32077556 17.86396878 +N 7.08258773 2.47312811 17.21266083 +H 6.49763027 4.31111335 17.91275588 +H 5.27360037 3.15065277 17.66579014 +H 8.03606794 2.76274224 17.44221385 + + The two lowest frequencies, 29.0 and 60.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 584, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.98787,0.0961299,-9.60712e-05,5.51532e-08,-1.3452e-11,-52376.5,53.2813], Tmin=(298.15,'K'), Tmax=(926.15,'K')), NASAPolynomial(coeffs=[2.87832,0.0578311,-3.40324e-05,1.04889e-08,-1.3936e-12,-54018.5,11.1887], Tmin=(926.15,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.282,'kJ/mol'), Cp0=(0.000344755,'J/(mol*K)'), CpInf=(0.00422276,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.62735328160144 [kcal/mol] +Sf298: 87.45462209663064 [cal/(mol-K)] +O 15.48264285 10.33262123 10.33262123 +O 13.4616158 12.1996264 12.1996264 +C 13.78183447 11.67908239 11.67908239 +C 11.42470331 11.84950714 11.84950714 +C 15.26562798 11.46550642 11.46550642 +C 10.97027814 10.43695872 10.43695872 +C 12.93948992 11.95409941 11.95409941 +H 10.98503534 12.5968404 12.5968404 +H 11.09879459 12.05519014 12.05519014 +H 13.6631502 12.53986983 12.53986983 +H 13.36748017 10.81760884 10.81760884 +H 15.80813501 11.25524694 11.25524694 +H 15.68877655 12.3732778 12.3732778 +H 11.33033851 10.20769503 10.20769503 +H 11.35256824 9.67286393 9.67286393 +H 9.88305361 10.36644701 10.36644701 +H 15.17942455 10.58634959 10.58634959 +""", +) + + +entry( + index = 585, + label = "CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38967,0.0620215,-6.64479e-05,4.18244e-08,-1.11975e-11,-51583.1,40.7379], Tmin=(298.15,'K'), Tmax=(858.972,'K')), NASAPolynomial(coeffs=[2.2748,0.0356432,-2.03837e-05,6.07256e-09,-7.91919e-13,-52556.2,14.2713], Tmin=(858.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-430.246,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267162,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.05240074564306 [kcal/mol] +Sf298: 74.1337645412059 [cal/(mol-K)] +O 12.72582848 10.8865319 10.8865319 +O 13.71723255 12.7788757 12.7788757 +C 11.47530675 11.16649536 11.16649536 +C 10.54589097 12.03062215 12.03062215 +C 13.73649466 11.77079597 11.77079597 +H 11.05084681 10.17892922 10.17892922 +H 11.71781017 11.64216806 11.64216806 +H 10.30877928 11.5452415 11.5452415 +H 10.99352839 13.00364359 13.00364359 +H 9.61289193 12.19038933 12.19038933 +H 14.59789871 11.41946437 11.41946437 +""", +) + + +entry( + index = 586, + label = "OCN=N", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28346,0.0500268,-6.31291e-05,4.5128e-08,-1.32457e-11,183.973,34.7484], Tmin=(298.15,'K'), Tmax=(809.749,'K')), NASAPolynomial(coeffs=[3.18677,0.0230063,-1.30781e-05,3.92311e-09,-5.24838e-13,-701.976,9.51182], Tmin=(809.749,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.85014,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.485323625485663 [kcal/mol] +Sf298: 67.99471488194014 [cal/(mol-K)] +O 13.53959994 10.00867332 10.00867332 +N 11.6950171 11.4976582 11.4976582 +N 10.4587896 11.43800742 11.43800742 +C 12.38962343 10.51968816 10.51968816 +H 12.62540714 11.06964033 11.06964033 +H 11.74252712 9.66449085 9.66449085 +H 14.12514823 10.74883804 10.74883804 +H 10.05375143 10.6480759 10.6480759 +""", +) + + +entry( + index = 587, + label = "CCC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29849,0.0496251,-5.79522e-05,4.08619e-08,-1.21423e-11,3579.53,34.6802], Tmin=(298.15,'K'), Tmax=(795.48,'K')), NASAPolynomial(coeffs=[2.38652,0.0260669,-1.35294e-05,3.6325e-09,-4.41937e-13,2834.16,13.1498], Tmin=(795.48,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.0466,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215393,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.26371148900656 [kcal/mol] +Sf298: 67.83749463196324 [cal/(mol-K)] +N 14.12077212 10.07317122 10.07317122 +C 12.01508786 11.61665144 11.61665144 +C 10.6985059 10.83533558 10.83533558 +C 13.19789537 10.76808403 10.76808403 +H 12.07922756 12.42277504 12.42277504 +H 12.05826025 12.08627141 12.08627141 +H 10.64070488 10.38662903 10.38662903 +H 10.62168089 10.03893197 10.03893197 +H 9.85159737 11.51061206 11.51061206 +""", +) + + +entry( + index = 588, + label = "1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13552,0.013442,-1.51824e-05,9.89465e-09,-2.76836e-12,-7699.47,2.6231], Tmin=(298.15,'K'), Tmax=(789.2,'K')), NASAPolynomial(coeffs=[2.09435,0.00858241,-5.94635e-06,2.09288e-09,-2.97033e-13,-7850.82,-1.77573], Tmin=(789.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.6555,'kJ/mol'), Cp0=(8.31505,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.671888343918637 [kcal/mol] +Sf298: 24.851349319101395 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01182066 1.66122201 12.64467355 +Pt 2.83601784 1.64529195 12.5794293 +Pt 5.67875204 1.65206586 12.62237754 +Pt 1.42656428 4.10244223 12.59813108 +Pt 4.25621708 4.10401467 12.59631621 +Pt 7.08680127 4.06809175 12.66716376 +Pt 2.83926425 6.55266106 12.59510131 +Pt 5.67337769 6.55217953 12.58192815 +Pt 8.49660443 6.54879561 12.58283728 +Pt 0.03878102 0.01652403 14.90976106 +Pt 2.85665289 0.04286255 14.92523516 +Pt 5.67171183 0.02018203 14.91175607 +Pt 1.47740492 2.49198207 14.91742981 +Pt 4.24873142 2.49138321 14.90572095 +Pt 7.12528776 2.52952262 15.0788592 +Pt 2.85692478 4.94364471 14.93142291 +Pt 5.66617167 4.97973103 14.92710554 +Pt 8.54100389 4.97679711 14.92597953 +O 7.86026241 2.52367681 17.88358187 +N 6.98853735 2.41365631 17.02689544 +H 6.03055036 2.25732056 17.39697763 + + The two lowest frequencies, 39.6 and 83.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 589, + label = "CC(=O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35391,0.0668295,-7.9098e-05,5.3764e-08,-1.51772e-11,-48551.4,40.444], Tmin=(298.15,'K'), Tmax=(832.849,'K')), NASAPolynomial(coeffs=[3.57493,0.0335489,-1.91531e-05,5.7761e-09,-7.71262e-13,-49705.4,8.28426], Tmin=(832.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-404.862,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.7611353245807 [kcal/mol] +Sf298: 75.87929128544039 [cal/(mol-K)] +O 14.46829292 11.15706277 11.15706277 +O 12.52216679 12.79723947 12.79723947 +C 13.13635546 10.74051096 10.74051096 +C 10.6617333 11.50496045 11.50496045 +C 12.1265835 11.77676925 11.77676925 +H 12.93736556 9.80025081 9.80025081 +H 12.95719338 10.53976241 10.53976241 +H 10.04866775 12.16040436 12.16040436 +H 10.44459768 11.71220566 11.71220566 +H 10.40661705 10.45961672 10.45961672 +H 14.40846785 12.01609937 12.01609937 +""", +) + + +entry( + index = 590, + label = "NN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45138,0.0555292,-7.70403e-05,5.74882e-08,-1.71053e-11,29125,34.0086], Tmin=(298.15,'K'), Tmax=(811.679,'K')), NASAPolynomial(coeffs=[4.74279,0.0200761,-1.15222e-05,3.67557e-09,-5.3085e-13,27957.1,0.801878], Tmin=(811.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(241.497,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.18420676999478 [kcal/mol] +Sf298: 66.85596507414871 [cal/(mol-K)] +N 14.03203247 10.91263797 10.91263797 +N 10.62058464 10.49861348 10.49861348 +N 12.73964148 11.03464025 11.03464025 +N 11.88341701 10.57363274 10.57363274 +H 14.58588231 11.68897419 11.68897419 +H 14.06397477 10.81558735 10.81558735 +H 10.50359927 11.12840405 11.12840405 +H 9.92663843 10.64412928 10.64412928 +""", +) + + +entry( + index = 591, + label = "C(N=N)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.65383,0.0575498,-7.10455e-05,4.97471e-08,-1.44112e-11,4799.37,37.6251], Tmin=(298.15,'K'), Tmax=(813.834,'K')), NASAPolynomial(coeffs=[3.37538,0.0279176,-1.64324e-05,5.01205e-09,-6.69783e-13,3817.96,9.77936], Tmin=(813.834,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(39.0938,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.97977570415589 [kcal/mol] +Sf298: 73.35114556040294 [cal/(mol-K)] +O 10.90014249 12.30241678 12.30241678 +N 12.96566874 11.54261908 11.54261908 +N 13.87564819 12.07811029 12.07811029 +C 12.11790891 10.53579628 10.53579628 +C 10.9293744 11.16717758 11.16717758 +H 11.74098281 9.83563326 9.83563326 +H 12.67552327 9.96490885 9.96490885 +H 10.08051268 10.46926085 10.46926085 +H 13.94484286 11.69295825 11.69295825 +""", +) + + +entry( + index = 592, + label = "COCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20289,0.0577486,-6.01208e-05,3.77286e-08,-1.0141e-11,-21785.9,39.2046], Tmin=(298.15,'K'), Tmax=(857.635,'K')), NASAPolynomial(coeffs=[1.92138,0.0338461,-1.83102e-05,5.22387e-09,-6.64687e-13,-22664.8,15.2706], Tmin=(857.635,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.448,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267098,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.00993211077993 [kcal/mol] +Sf298: 71.16158323771373 [cal/(mol-K)] +O 11.93754672 10.67872924 10.67872924 +N 10.09269753 12.0296082 12.0296082 +C 10.87591381 10.82091304 10.82091304 +C 13.04463249 11.543107 11.543107 +H 10.22477624 9.96997699 9.96997699 +H 11.29771112 10.73152678 10.73152678 +H 12.78718676 12.5986518 12.5986518 +H 13.4363758 11.419916 11.419916 +H 13.81973924 11.26835931 11.26835931 +H 9.70883542 12.18087712 12.18087712 +H 10.61901344 12.85218331 12.85218331 +""", +) + + +entry( + index = 593, + label = "C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14564,0.0593395,-7.18827e-05,4.78925e-08,-1.30685e-11,-39089.2,38.7684], Tmin=(298.15,'K'), Tmax=(859.477,'K')), NASAPolynomial(coeffs=[3.54681,0.0281951,-1.75317e-05,5.73731e-09,-8.07518e-13,-40239.7,7.49425], Tmin=(859.477,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.202,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215473,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.3898623862178 [kcal/mol] +Sf298: 71.01400256602312 [cal/(mol-K)] +O 12.08781313 11.91315444 11.91315444 +O 10.61500584 10.14578667 10.14578667 +C 13.20605338 11.08210206 11.08210206 +C 14.4180938 11.6236068 11.6236068 +C 10.84978571 11.32698398 11.32698398 +H 12.9839475 10.02681633 10.02681633 +H 14.56407094 12.69377696 12.69377696 +H 15.28801223 10.98843154 10.98843154 +H 10.10414722 12.12778141 12.12778141 +""", +) + + +entry( + index = 594, + label = "CCCOCOC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.04778,0.0953678,-8.31537e-05,4.32732e-08,-9.99647e-12,-46474.4,54.5274], Tmin=(298.15,'K'), Tmax=(940.479,'K')), NASAPolynomial(coeffs=[0.743936,0.0664825,-3.7085e-05,1.0618e-08,-1.31626e-12,-47751.9,22.1779], Tmin=(940.479,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-389.311,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00473974,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.81823478700097 [kcal/mol] +Sf298: 89.74634375454387 [cal/(mol-K)] +O 14.18222746 11.51933222 11.51933222 +O 12.02724386 11.66072442 11.66072442 +C 16.53710342 11.57667083 11.57667083 +C 15.1804125 11.04117975 11.04117975 +C 16.99686734 11.04837476 11.04837476 +C 12.89672602 11.04449229 11.04449229 +C 10.66628495 11.30033645 11.30033645 +H 16.48796291 12.6701663 12.6701663 +H 17.26283825 11.3034824 11.3034824 +H 15.18435878 9.93934524 9.93934524 +H 14.94106854 11.37791241 11.37791241 +H 17.98199806 11.44345223 11.44345223 +H 17.06701596 9.95671037 9.95671037 +H 16.29724342 11.33526473 11.33526473 +H 12.85084795 9.94224679 9.94224679 +H 12.61844573 11.31588334 11.31588334 +H 10.32417476 11.62465452 11.62465452 +H 10.51841906 10.21598568 10.21598568 +H 10.0804325 11.80480919 11.80480919 +""", +) + + +entry( + index = 595, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.12839,0.0868687,-9.75479e-05,6.10855e-08,-1.57903e-11,-16497.2,46.2932], Tmin=(298.15,'K'), Tmax=(897.861,'K')), NASAPolynomial(coeffs=[4.33206,0.0447189,-2.71256e-05,8.79258e-09,-1.22877e-12,-18195.9,1.67203], Tmin=(897.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.408,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.64071894619308 [kcal/mol] +Sf298: 77.77844158794936 [cal/(mol-K)] +O 10.64510228 13.08672432 13.08672432 +C 13.88516829 11.25179736 11.25179736 +C 12.90348812 12.35762093 12.35762093 +C 11.46993938 12.0142736 12.0142736 +C 13.32002146 13.60147866 13.60147866 +C 10.97855978 10.78816551 10.78816551 +H 13.71948151 10.83252341 10.83252341 +H 14.90618235 11.62863087 11.62863087 +H 13.79455073 10.4314148 10.4314148 +H 12.6254318 14.39836746 14.39836746 +H 14.37644199 13.83868541 13.83868541 +H 9.91132533 10.59938116 10.59938116 +H 11.62379661 9.95549904 9.95549904 +H 9.72778926 12.7840324 12.7840324 +""", +) + + +entry( + index = 596, + label = "COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40624,0.0695173,-8.52763e-05,5.91473e-08,-1.68757e-11,-42044.5,40.6306], Tmin=(298.15,'K'), Tmax=(828.809,'K')), NASAPolynomial(coeffs=[4.18461,0.0328834,-1.89773e-05,5.82007e-09,-7.90697e-13,-43302.8,5.43428], Tmin=(828.809,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-350.729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267173,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.71323137399763 [kcal/mol] +Sf298: 76.7919823617511 [cal/(mol-K)] +O 12.56511717 11.52502232 11.52502232 +O 11.912536 10.61731945 10.61731945 +O 14.70848224 10.50646948 10.50646948 +C 13.91352954 11.63176066 11.63176066 +C 10.51732171 10.7560076 10.7560076 +H 13.94118272 11.86749654 11.86749654 +H 14.29506096 12.45931172 12.45931172 +H 10.06007148 10.07501784 10.07501784 +H 10.17929134 11.78002008 11.78002008 +H 10.2530082 10.44816405 10.44816405 +H 14.46557338 9.79071742 9.79071742 +""", +) + + +entry( + index = 597, + label = "C=C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95825,0.0616501,-7.95669e-05,5.61224e-08,-1.6056e-11,39928.6,37.4972], Tmin=(298.15,'K'), Tmax=(830.608,'K')), NASAPolynomial(coeffs=[4.33487,0.0265311,-1.61504e-05,5.22684e-09,-7.38454e-13,38717,3.66513], Tmin=(830.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(331.028,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 81.84444767619333 [kcal/mol] +Sf298: 71.43209147460354 [cal/(mol-K)] +N 13.99329099 12.21253294 12.21253294 +N 15.1510807 11.70950416 11.70950416 +C 12.97082385 11.24609251 11.24609251 +C 10.45538096 11.96632285 11.96632285 +C 11.70481783 11.60980541 11.60980541 +H 13.27091644 10.21274036 10.21274036 +H 9.91147714 11.96289534 11.96289534 +H 9.91837412 12.2779253 12.2779253 +H 15.80787065 12.49294366 12.49294366 +""", +) + + +entry( + index = 598, + label = "CC(O)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.36263,0.0907617,-9.51196e-05,5.77687e-08,-1.48189e-11,-52419.2,49.8368], Tmin=(298.15,'K'), Tmax=(894.157,'K')), NASAPolynomial(coeffs=[3.32929,0.0518754,-2.98804e-05,9.12374e-09,-1.21707e-12,-53973.5,8.87638], Tmin=(894.157,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.197,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00396369,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.7899320836622 [kcal/mol] +Sf298: 84.63363073964256 [cal/(mol-K)] +O 11.70964018 10.69896919 10.69896919 +O 15.77828248 11.71630998 11.71630998 +C 12.01462008 11.32579271 11.32579271 +C 13.3668245 12.01521754 12.01521754 +C 14.50566392 11.05160765 11.05160765 +C 10.91325907 12.29949694 12.29949694 +H 12.1098212 10.54200984 10.54200984 +H 13.60311331 12.5390442 12.5390442 +H 13.28826768 12.77089697 12.77089697 +H 14.34222301 10.59305263 10.59305263 +H 14.55318447 10.24638168 10.24638168 +H 9.95425004 11.78374624 11.78374624 +H 10.80128417 13.0894533 13.0894533 +H 11.15014014 12.75937333 12.75937333 +H 10.84687802 10.27056707 10.27056707 +H 15.99292371 12.0946933 12.0946933 +""", +) + + +entry( + index = 599, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40711,0.065501,-8.107e-05,5.52673e-08,-1.5344e-11,-50904.5,39.9373], Tmin=(298.15,'K'), Tmax=(851.588,'K')), NASAPolynomial(coeffs=[4.22679,0.0296393,-1.7895e-05,5.80454e-09,-8.2152e-13,-52204.5,4.33546], Tmin=(851.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-424.501,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241355,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.61482638948192 [kcal/mol] +Sf298: 73.33491388571045 [cal/(mol-K)] +O 14.10702938 10.48396484 10.48396484 +O 13.4663572 12.52880453 12.52880453 +N 10.77793104 11.80480788 11.80480788 +C 11.77909363 10.98087018 10.98087018 +C 13.17695587 11.44075161 11.44075161 +H 11.66925173 9.9327794 9.9327794 +H 11.74013195 11.00023966 11.00023966 +H 9.88360498 11.73322483 11.73322483 +H 11.06624041 12.778409 12.778409 +H 14.97771381 10.86682642 10.86682642 +""", +) + + +entry( + index = 600, + label = "CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.25278,0.0780758,-6.16075e-05,2.91238e-08,-6.20924e-12,-14948.2,48.5016], Tmin=(298.15,'K'), Tmax=(994.047,'K')), NASAPolynomial(coeffs=[-0.179926,0.0576569,-3.07867e-05,8.4475e-09,-1.00767e-12,-15956.5,24.0598], Tmin=(994.047,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.962,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422246,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.898439505206323 [kcal/mol] +Sf298: 78.20006309402835 [cal/(mol-K)] +C 12.03285113 11.95342657 11.95342657 +C 13.38956929 11.60197252 11.60197252 +C 11.64031177 13.42176801 13.42176801 +C 10.93090179 11.02186009 11.02186009 +C 14.58108323 12.40195948 12.40195948 +H 12.12872998 11.78601135 11.78601135 +H 13.57853279 10.53391063 10.53391063 +H 13.3120239 11.73843176 11.73843176 +H 14.51984856 13.45846782 13.45846782 +H 15.52148467 12.01564258 12.01564258 +H 14.6373969 12.338083 12.338083 +H 12.3424249 14.1098359 14.1098359 +H 11.60434196 13.66373571 13.66373571 +H 10.65073564 13.62400902 13.62400902 +H 11.17929476 9.97275728 9.97275728 +H 9.97359719 11.22687774 11.22687774 +H 10.79057536 11.15238099 11.15238099 +""", +) + + +entry( + index = 601, + label = "CC=CON", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.666,0.0717627,-8.44591e-05,5.73009e-08,-1.61291e-11,-413.064,42.2109], Tmin=(298.15,'K'), Tmax=(836.626,'K')), NASAPolynomial(coeffs=[3.84112,0.035869,-2.01024e-05,6.01616e-09,-8.03664e-13,-1669.15,7.33273], Tmin=(836.626,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.76092,'kJ/mol'), Cp0=(0.000344716,'J/(mol*K)'), CpInf=(0.00292889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0691479800380357 [kcal/mol] +Sf298: 78.36371830199998 [cal/(mol-K)] +O 13.75439421 12.18662184 12.18662184 +N 15.19476947 11.95658862 11.95658862 +C 10.82428368 12.03609845 12.03609845 +C 11.81469281 11.01827193 11.01827193 +C 13.143176 11.09362835 11.09362835 +H 11.31552069 12.87150231 12.87150231 +H 10.23146342 12.43805423 12.43805423 +H 10.11688157 11.58942506 11.58942506 +H 11.43499953 10.13087234 10.13087234 +H 13.83404766 10.33803428 10.33803428 +H 15.34357876 12.02843433 12.02843433 +H 15.58601068 12.81589804 12.81589804 +""", +) + + +entry( + index = 602, + label = "NC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69816,0.0512796,-7.83247e-05,6.35568e-08,-2.03377e-11,-6514.29,31.1411], Tmin=(298.15,'K'), Tmax=(765.059,'K')), NASAPolynomial(coeffs=[5.16073,0.0154161,-8.00421e-06,2.2753e-09,-3.11024e-13,-7563.7,-0.111705], Tmin=(765.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.2858,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.569149264579202 [kcal/mol] +Sf298: 67.14894139647905 [cal/(mol-K)] +O 14.04181135 10.15820309 10.15820309 +N 10.63081641 10.51300567 10.51300567 +C 11.82983112 11.30164029 11.30164029 +C 12.99640353 10.68270686 10.68270686 +H 11.85942166 12.38431194 12.38431194 +H 10.1114129 10.58869404 10.58869404 +H 10.02151973 10.78443531 10.78443531 +""", +) + + +entry( + index = 603, + label = "C=C(O)C(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73179,0.0865721,-0.000110431,7.47381e-08,-2.02905e-11,-35490.1,43.893], Tmin=(298.15,'K'), Tmax=(872.918,'K')), NASAPolynomial(coeffs=[6.35116,0.0357844,-2.3156e-05,8.0816e-09,-1.19963e-12,-37425,-8.06911], Tmin=(872.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-296.942,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.35148303434617 [kcal/mol] +Sf298: 76.40795493032317 [cal/(mol-K)] +O 13.62352875 10.59926125 10.59926125 +O 11.3639201 10.93379597 10.93379597 +C 13.21780498 10.62886946 10.62886946 +C 11.76989127 10.88016743 10.88016743 +C 14.04666936 10.43665948 10.43665948 +C 10.93446196 11.02892797 11.02892797 +H 13.67319203 10.46510748 10.46510748 +H 15.1022042 10.24721699 10.24721699 +H 9.87552333 11.19815343 11.19815343 +H 11.29925831 10.97460125 10.97460125 +H 14.569371 10.40338248 10.40338248 +H 10.40815837 11.07284392 11.07284392 +""", +) + + +entry( + index = 604, + label = "OCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2928,0.0580853,-6.49097e-05,4.14097e-08,-1.09912e-11,-46941.4,39.0212], Tmin=(298.15,'K'), Tmax=(876.586,'K')), NASAPolynomial(coeffs=[2.75127,0.0305032,-1.77081e-05,5.50891e-09,-7.51601e-13,-48001,10.6586], Tmin=(876.586,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-391.667,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241265,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.09290903434565 [kcal/mol] +Sf298: 69.61714701815335 [cal/(mol-K)] +O 9.92239108 11.97509076 11.97509076 +O 12.73591796 12.66426264 12.66426264 +C 10.88865008 11.0584306 11.0584306 +C 12.29174152 11.34372769 11.34372769 +H 10.89060481 11.07408074 11.07408074 +H 10.57139074 10.062073 10.062073 +H 12.29389422 11.33683143 11.33683143 +H 12.99059338 10.57634121 10.57634121 +H 10.29000474 12.86326889 12.86326889 +H 12.96783762 12.65081973 12.65081973 +""", +) + + +entry( + index = 605, + label = "C=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97588,0.068318,-7.77341e-05,4.91767e-08,-1.28198e-11,-13377,41.7864], Tmin=(298.15,'K'), Tmax=(891.928,'K')), NASAPolynomial(coeffs=[3.52869,0.0346635,-2.11372e-05,6.87488e-09,-9.63319e-13,-14715.7,6.43926], Tmin=(891.928,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.931,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.091148386261334 [kcal/mol] +Sf298: 72.43600794714897 [cal/(mol-K)] +O 10.11026735 10.89468438 10.89468438 +C 12.49898018 11.11293146 11.11293146 +C 13.68652329 11.93258162 11.93258162 +C 11.26870274 11.61540834 11.61540834 +C 14.93290569 11.47508164 11.47508164 +H 12.62073018 10.03552363 10.03552363 +H 13.54047934 13.00478911 13.00478911 +H 11.07404125 12.6748148 12.6748148 +H 15.14188256 10.41750592 10.41750592 +H 15.7779466 12.14815479 12.14815479 +H 10.31106158 9.9531599 9.9531599 +""", +) + + +entry( + index = 606, + label = "CCC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02029,0.0882397,-9.41142e-05,5.79125e-08,-1.50782e-11,-46662.9,49.3501], Tmin=(298.15,'K'), Tmax=(879.649,'K')), NASAPolynomial(coeffs=[3.27858,0.0505009,-2.97584e-05,9.13657e-09,-1.21534e-12,-48122.9,10.3773], Tmin=(879.649,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-390.093,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00370612,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.35288521751556 [kcal/mol] +Sf298: 86.138859753746 [cal/(mol-K)] +O 13.35930947 11.25396611 11.25396611 +O 15.86215739 11.58741588 11.58741588 +C 12.11375083 10.82438148 10.82438148 +C 14.09637685 12.51054083 12.51054083 +C 10.87535439 11.73442345 11.73442345 +C 13.19007125 11.49734675 11.49734675 +C 15.4378432 11.84046672 11.84046672 +H 11.84380591 9.89003738 9.89003738 +H 12.50551159 10.59886298 10.59886298 +H 14.2594554 13.34707302 13.34707302 +H 13.67796734 12.85379601 12.85379601 +H 10.46553011 11.9585696 11.9585696 +H 11.11647998 12.67774495 12.67774495 +H 10.10272879 11.23629848 11.23629848 +H 16.00421701 11.56838607 11.56838607 +""", +) + + +entry( + index = 607, + label = "CCC=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30048,0.0715636,-7.30498e-05,4.34304e-08,-1.09706e-11,-22008.7,44.0587], Tmin=(298.15,'K'), Tmax=(902.574,'K')), NASAPolynomial(coeffs=[2.33336,0.04216,-2.41768e-05,7.32655e-09,-9.68956e-13,-23206.1,12.7351], Tmin=(902.574,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.922,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.088706663202025 [kcal/mol] +Sf298: 75.51840417377302 [cal/(mol-K)] +O 10.53564525 12.79646375 12.79646375 +C 13.91280525 11.04631312 11.04631312 +C 14.82527227 12.03225334 12.03225334 +C 12.44580344 11.39335888 11.39335888 +C 11.87589093 12.47721555 12.47721555 +H 14.27237698 10.92823017 10.92823017 +H 14.02259157 10.05365312 10.05365312 +H 15.85964305 11.6848974 11.6848974 +H 14.79401617 13.02413012 13.02413012 +H 14.53931062 12.13652002 12.13652002 +H 11.8075571 10.67958443 10.67958443 +H 12.41997186 13.2426719 13.2426719 +H 10.06265134 12.10864209 12.10864209 +""", +) + + +entry( + index = 608, + label = "OCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60516,0.0640122,-7.51196e-05,4.86068e-08,-1.29009e-11,-38997.2,41.2548], Tmin=(298.15,'K'), Tmax=(879.987,'K')), NASAPolynomial(coeffs=[3.59308,0.0312922,-1.93457e-05,6.35295e-09,-8.96662e-13,-40264.1,7.44778], Tmin=(879.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.728,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241244,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.12071259310093 [kcal/mol] +Sf298: 73.24717659904204 [cal/(mol-K)] +O 11.9593969 10.24980651 10.24980651 +O 10.6220824 12.1066045 12.1066045 +N 13.6914064 11.90865569 11.90865569 +C 10.88515012 11.14631092 11.14631092 +C 13.25222617 10.73610471 10.73610471 +H 11.13250211 11.70477812 11.70477812 +H 10.03475932 10.48511811 10.48511811 +H 13.93302142 9.90201071 9.90201071 +H 10.23530766 11.66300341 11.66300341 +H 12.96252205 12.61662881 12.61662881 +""", +) + + +entry( + index = 609, + label = "C=C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39645,0.0753269,-0.000103304,7.52808e-08,-2.19562e-11,22954,40.2876], Tmin=(298.15,'K'), Tmax=(821.389,'K')), NASAPolynomial(coeffs=[6.19844,0.0286011,-1.79729e-05,6.0225e-09,-8.76276e-13,21377.8,-4.11414], Tmin=(821.389,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(189.885,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00241338,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.7130739222921 [kcal/mol] +Sf298: 78.33378621843887 [cal/(mol-K)] +O 9.63583513 10.78907666 10.78907666 +N 11.36914133 11.63443773 11.63443773 +N 10.01483131 11.56030354 11.56030354 +C 12.31770689 10.92339963 10.92339963 +C 14.89415312 11.16583151 11.16583151 +C 13.60863328 11.02993864 11.02993864 +H 11.65583591 12.2754135 12.2754135 +H 11.87286271 10.28754836 10.28754836 +H 15.46326777 11.92232545 11.92232545 +H 15.44582913 10.52867927 10.52867927 +""", +) + + +entry( + index = 610, + label = "NON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.30781,0.055166,-7.65673e-05,5.77747e-08,-1.74626e-11,16919.9,34.6816], Tmin=(298.15,'K'), Tmax=(798.777,'K')), NASAPolynomial(coeffs=[4.59685,0.0205896,-1.16367e-05,3.58264e-09,-5.01548e-13,15816.9,2.92195], Tmin=(798.777,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(140.13,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.99223927337724 [kcal/mol] +Sf298: 69.64911332500881 [cal/(mol-K)] +O 12.99083107 11.14640922 11.14640922 +N 14.24342896 11.01958937 11.01958937 +N 11.99198021 10.47836176 10.47836176 +C 10.86336558 10.56433993 10.56433993 +H 14.86699845 10.61841974 10.61841974 +H 14.53356863 11.99116192 11.99116192 +H 10.02847723 10.08734418 10.08734418 +H 10.71538059 11.08002624 11.08002624 +""", +) + + +entry( + index = 611, + label = "O=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76253,0.0664395,-9.68283e-05,7.26283e-08,-2.15469e-11,-64729.4,37.1732], Tmin=(298.15,'K'), Tmax=(812.24,'K')), NASAPolynomial(coeffs=[6.283,0.0218955,-1.45706e-05,5.1164e-09,-7.68309e-13,-66198.9,-4.58553], Tmin=(812.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-538.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189551,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.83715718946046 [kcal/mol] +Sf298: 74.5850931988643 [cal/(mol-K)] +O 13.42979306 12.35929464 12.35929464 +O 13.82561797 10.1181489 10.1181489 +O 10.06827414 12.87345834 12.87345834 +C 13.039204 11.04305298 11.04305298 +C 11.58276953 10.90556476 10.90556476 +C 10.7762068 11.95418517 11.95418517 +H 11.14956895 9.9180688 9.9180688 +H 14.40094033 12.36128953 12.36128953 +""", +) + + +entry( + index = 612, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0848574,0.0296277,-4.40773e-05,3.51081e-08,-1.12072e-11,5486.07,-1.43217], Tmin=(298.15,'K'), Tmax=(747.294,'K')), NASAPolynomial(coeffs=[3.27688,0.0116335,-7.95866e-06,2.88635e-09,-4.27713e-13,4983.63,-16.6714], Tmin=(747.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.2166,'kJ/mol'), Cp0=(6.68308e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.820357675500237 [kcal/mol] +Sf298: 10.420721817215473 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00971455 1.65162188 12.6374118 +Pt 2.85307021 1.64708963 12.62118052 +Pt 5.66869072 1.64686389 12.61876625 +Pt 1.42213246 4.09003101 12.59150507 +Pt 4.26082029 4.08558262 12.61859222 +Pt 7.07639027 4.08543318 12.61745521 +Pt 2.84162283 6.54453953 12.59116837 +Pt 5.67255556 6.52151386 12.63746062 +Pt 8.49999334 6.54243188 12.59147505 +Pt 0.02100404 0.01267646 14.93529425 +Pt 2.85923607 0.02104554 14.9373179 +Pt 5.6822452 -0.01822822 14.91447684 +Pt 1.4473237 2.46564269 14.93731742 +Pt 4.20216811 2.42607919 15.0311462 +Pt 7.1874559 2.40544082 15.02857779 +Pt 2.82556804 4.92986416 14.9144719 +Pt 5.67739963 5.02208418 15.02815101 +Pt 8.52982163 4.92455976 14.90840089 +N 5.75659732 3.32440196 17.48942885 +N 5.72097899 3.30415734 16.11598016 +H 5.82862199 2.38961376 17.88399337 +H 4.99342817 3.86950126 17.88389115 +""", +) + + +entry( + index = 613, + label = "NNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90323,0.0753407,-9.71098e-05,6.75941e-08,-1.89103e-11,-3635.5,41.044], Tmin=(298.15,'K'), Tmax=(852.2,'K')), NASAPolynomial(coeffs=[5.58573,0.0307993,-1.87052e-05,6.25522e-09,-9.14875e-13,-5252.69,-3.21657], Tmin=(852.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-31.6486,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267093,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.343293663294226 [kcal/mol] +Sf298: 74.5312930639366 [cal/(mol-K)] +O 11.34901626 13.04124036 13.04124036 +N 12.40531559 11.02737817 11.02737817 +N 13.70691446 11.57063199 11.57063199 +C 11.48859356 11.91311166 11.91311166 +C 10.76590076 11.64064797 11.64064797 +H 12.41895539 10.14639748 10.14639748 +H 14.33774935 11.37801909 11.37801909 +H 14.06715916 11.10775047 11.10775047 +H 9.91663432 12.24768258 12.24768258 +H 10.98739766 10.77276554 10.77276554 +H 10.81919943 13.674736 13.674736 +""", +) + + +entry( + index = 614, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54981,0.044313,-4.34157e-05,2.60602e-08,-6.80857e-12,1400.84,34.8432], Tmin=(298.15,'K'), Tmax=(870.997,'K')), NASAPolynomial(coeffs=[1.07176,0.0276809,-1.47721e-05,4.13585e-09,-5.15604e-13,769.971,17.8715], Tmin=(870.997,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.5537,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.518471474370075 [kcal/mol] +Sf298: 63.214415065948714 [cal/(mol-K)] +C 10.66024361 10.97918955 10.97918955 +C 12.00958351 11.12376913 11.12376913 +C 12.8389794 12.15052841 12.15052841 +H 9.87622576 10.86489785 10.86489785 +H 10.41619186 11.8430231 11.8430231 +H 10.6176442 10.08415444 10.08415444 +H 12.31769934 10.31125255 10.31125255 +H 13.80573257 12.1963914 12.1963914 +H 12.57409134 12.98309116 12.98309116 +""", +) + + +entry( + index = 615, + label = "ONN=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72597,0.0550949,-7.23507e-05,5.11517e-08,-1.45313e-11,10186.2,35.6507], Tmin=(298.15,'K'), Tmax=(840.312,'K')), NASAPolynomial(coeffs=[4.19026,0.022171,-1.3577e-05,4.52082e-09,-6.57546e-13,9023.91,3.48754], Tmin=(840.312,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(83.7698,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189572,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.407718213883513 [kcal/mol] +Sf298: 67.06608936070911 [cal/(mol-K)] +O 10.39607732 11.34318911 11.34318911 +N 11.54954444 11.99748281 11.99748281 +N 12.7874423 11.63891933 11.63891933 +C 12.99776021 10.51798732 10.51798732 +H 11.43449248 12.99998893 12.99998893 +H 12.2144246 9.80740822 9.80740822 +H 14.02793174 10.27517931 10.27517931 +H 10.48132194 11.47904108 11.47904108 +""", +) + + +entry( + index = 616, + label = "C=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54909,0.0672777,-8.37547e-05,5.68393e-08,-1.56572e-11,-8320.37,39.594], Tmin=(298.15,'K'), Tmax=(857.933,'K')), NASAPolynomial(coeffs=[4.45522,0.0299551,-1.84942e-05,6.12312e-09,-8.77173e-13,-9693.67,2.20509], Tmin=(857.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.5138,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241279,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.959822138486976 [kcal/mol] +Sf298: 71.887062767114 [cal/(mol-K)] +O 10.93073062 12.91876744 12.91876744 +N 13.03395015 12.24052881 12.24052881 +C 11.69730947 11.86947271 11.86947271 +C 11.15195049 10.66921144 10.66921144 +C 13.99379397 11.47253249 11.47253249 +H 11.76254989 9.86182709 9.86182709 +H 10.08714606 10.51976036 10.51976036 +H 13.84813928 10.51852895 10.51852895 +H 15.01100619 11.77509606 11.77509606 +H 11.49444984 13.70647646 13.70647646 +""", +) + + +entry( + index = 617, + label = "C=COCCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4753,0.084745,-7.90918e-05,4.29487e-08,-1.00509e-11,-21179.1,50.6367], Tmin=(298.15,'K'), Tmax=(950.347,'K')), NASAPolynomial(coeffs=[1.73443,0.0543972,-3.11883e-05,9.34203e-09,-1.20965e-12,-22549.4,16.2217], Tmin=(950.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.757,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396472,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.079661139861244 [kcal/mol] +Sf298: 82.55783240283871 [cal/(mol-K)] +O 13.09747597 11.11020685 11.11020685 +C 15.29890182 11.97452703 11.97452703 +C 13.89485292 11.80134384 11.80134384 +C 16.20127257 12.72445375 12.72445375 +C 11.78240671 10.9144864 10.9144864 +C 11.12438523 11.28538554 11.28538554 +H 15.23889331 12.5210084 12.5210084 +H 15.71968485 10.99068536 10.99068536 +H 13.90508196 11.21988629 11.21988629 +H 13.43912083 12.77655298 12.77655298 +H 15.80354244 13.71766147 13.71766147 +H 17.20179864 12.85776197 12.85776197 +H 16.30159612 12.18421286 12.18421286 +H 11.29384752 10.3894039 10.3894039 +H 11.58149574 11.80777732 11.80777732 +H 10.07284151 11.05125518 11.05125518 +""", +) + + +entry( + index = 618, + label = "ON=CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45979,0.0580843,-7.975e-05,5.89221e-08,-1.75096e-11,-19321.5,35.8596], Tmin=(298.15,'K'), Tmax=(806.246,'K')), NASAPolynomial(coeffs=[4.66852,0.0227191,-1.39544e-05,4.51743e-09,-6.39939e-13,-20470.9,3.00486], Tmin=(806.246,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.910733294299526 [kcal/mol] +Sf298: 71.73676794309424 [cal/(mol-K)] +O 14.21890492 11.45939705 11.45939705 +O 10.17360885 12.41941095 12.41941095 +N 12.93475598 11.95585603 11.95585603 +C 12.08827118 10.99958039 10.99958039 +C 10.65921353 11.30810166 11.30810166 +H 12.39230771 9.95313742 9.95313742 +H 10.03501053 10.39643986 10.39643986 +H 14.74615636 12.26769711 12.26769711 +""", +) + + +entry( + index = 619, + label = "CC(=C)N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25381,0.0637969,-7.70777e-05,5.22208e-08,-1.45664e-11,6725.22,38.9957], Tmin=(298.15,'K'), Tmax=(843.202,'K')), NASAPolynomial(coeffs=[3.70642,0.0307769,-1.83339e-05,5.77323e-09,-7.94409e-13,5551.51,6.60402], Tmin=(843.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(54.7449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.906561446584465 [kcal/mol] +Sf298: 72.49213895475782 [cal/(mol-K)] +O 10.76375333 13.68916992 13.68916992 +N 11.92033955 13.25927389 13.25927389 +C 10.77073248 10.99641273 10.99641273 +C 12.01398923 11.82162811 11.82162811 +C 13.2836815 11.37796109 11.37796109 +H 10.14564822 11.13096775 11.13096775 +H 11.0142516 9.94028075 9.94028075 +H 10.16969425 11.31771896 11.31771896 +H 13.52310811 10.32637428 10.32637428 +H 14.09726539 12.08633014 12.08633014 +""", +) + + +entry( + index = 620, + label = "NCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98547,0.0766169,-9.71746e-05,6.65647e-08,-1.84342e-11,-76153.8,43.1704], Tmin=(298.15,'K'), Tmax=(855.099,'K')), NASAPolynomial(coeffs=[5.3339,0.0330231,-2.07042e-05,6.94632e-09,-1.00414e-12,-77747.6,-0.331429], Tmin=(855.099,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-634.644,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267103,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.39291169262566 [kcal/mol] +Sf298: 78.55979029064669 [cal/(mol-K)] +O 12.7213569 11.81604827 11.81604827 +O 14.90162686 12.01701168 12.01701168 +O 14.00031732 9.91832124 9.91832124 +N 10.32562667 11.77773697 11.77773697 +C 11.47462975 10.96479408 10.96479408 +C 13.86874959 11.12825251 11.12825251 +H 11.55828542 10.33395305 10.33395305 +H 11.48991684 10.35629857 10.35629857 +H 10.27905097 12.33824466 12.33824466 +H 10.22619236 12.37597305 12.37597305 +H 15.71018236 11.48208365 11.48208365 +""", +) + + +entry( + index = 621, + label = "O=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21068,0.0778269,-0.000114365,8.58591e-08,-2.54527e-11,-76281.2,39.5228], Tmin=(298.15,'K'), Tmax=(812.844,'K')), NASAPolynomial(coeffs=[7.49793,0.0251301,-1.71203e-05,6.10247e-09,-9.22656e-13,-78022,-9.9211], Tmin=(812.844,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-634.961,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215401,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.31275705374975 [kcal/mol] +Sf298: 79.5931752835163 [cal/(mol-K)] +O 12.66942796 11.00052846 11.00052846 +O 14.78607709 11.52772127 11.52772127 +O 13.49594279 12.03420558 12.03420558 +O 9.77954626 12.76069077 12.76069077 +C 13.63795007 11.57167579 11.57167579 +C 11.39604502 10.86562642 10.86562642 +C 10.54860456 11.87876455 11.87876455 +H 11.14873109 9.93895391 9.93895391 +H 15.4633382 11.94993181 11.94993181 +""", +) + + +entry( + index = 622, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42923,0.0838402,-9.55951e-05,6.29158e-08,-1.73038e-11,-49679,46.7097], Tmin=(298.15,'K'), Tmax=(848.607,'K')), NASAPolynomial(coeffs=[4.01458,0.0440386,-2.52402e-05,7.64383e-09,-1.02026e-12,-51112.1,7.35948], Tmin=(848.607,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-414.742,'kJ/mol'), Cp0=(0.000345161,'J/(mol*K)'), CpInf=(0.00344628,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.39309680903325 [kcal/mol] +Sf298: 84.92642274893478 [cal/(mol-K)] +O 9.90599232 11.98955516 11.98955516 +O 13.40968839 9.93613675 9.93613675 +C 12.35331528 11.76262088 11.76262088 +C 10.99530411 11.21671637 11.21671637 +C 14.9193505 11.45656714 11.45656714 +C 13.54720469 10.9463323 10.9463323 +H 12.39562753 11.82364765 11.82364765 +H 12.48659773 12.79461069 12.79461069 +H 10.94210954 11.1606691 11.1606691 +H 10.85305173 10.20855094 10.20855094 +H 15.08125654 12.46156803 12.46156803 +H 14.9919494 11.53471998 11.53471998 +H 15.69006039 10.78594144 10.78594144 +H 9.91635329 12.86061694 12.86061694 +""", +) + + +entry( + index = 623, + label = "C=C(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1925,0.061938,-7.82011e-05,5.3492e-08,-1.48344e-11,-39132.8,38.4137], Tmin=(298.15,'K'), Tmax=(852.423,'K')), NASAPolynomial(coeffs=[4.20848,0.0272093,-1.70901e-05,5.6987e-09,-8.17694e-13,-40394.5,3.88986], Tmin=(852.423,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.528,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215397,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.36542206505132 [kcal/mol] +Sf298: 70.85095366309172 [cal/(mol-K)] +O 12.2703883 13.44373614 13.44373614 +O 14.14719316 11.53070478 11.53070478 +C 11.92904324 12.13835527 12.13835527 +C 13.01514674 11.16548729 11.16548729 +C 10.68871625 11.73209705 11.73209705 +H 12.75032121 10.0986116 10.0986116 +H 9.87951441 12.42936193 12.42936193 +H 10.48569095 10.67507087 10.67507087 +H 13.2169317 13.45219079 13.45219079 +""", +) + + +entry( + index = 624, + label = "CN=NC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.53854,0.0906146,-0.000104505,7.01614e-08,-1.97601e-11,-7410.28,47.5176], Tmin=(298.15,'K'), Tmax=(829.786,'K')), NASAPolynomial(coeffs=[4.32941,0.0478688,-2.72376e-05,8.08697e-09,-1.05921e-12,-8882.06,6.38902], Tmin=(829.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2161,'kJ/mol'), Cp0=(0.000344717,'J/(mol*K)'), CpInf=(0.00370583,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.993448346939896 [kcal/mol] +Sf298: 88.63734796830013 [cal/(mol-K)] +O 12.17048248 13.80649433 13.80649433 +N 14.32879164 12.10563396 12.10563396 +N 13.59722344 12.03264889 12.03264889 +C 11.21085456 11.8353503 11.8353503 +C 10.82912474 10.65703182 10.65703182 +C 15.64848567 11.48895599 11.48895599 +C 12.30437347 12.68994734 12.68994734 +H 10.35181532 12.48573234 12.48573234 +H 11.56222256 11.45639809 11.45639809 +H 10.49308744 11.02179039 11.02179039 +H 10.01623612 10.08577893 10.08577893 +H 11.67395776 9.98676605 9.98676605 +H 15.75742991 11.03315693 11.03315693 +H 15.78761037 10.75350821 10.75350821 +H 16.39581557 12.27220994 12.27220994 +""", +) + + +entry( + index = 625, + label = "CC(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.28428,0.0935663,-0.000102932,6.53185e-08,-1.73503e-11,-54580.4,48.2879], Tmin=(298.15,'K'), Tmax=(873.545,'K')), NASAPolynomial(coeffs=[4.12341,0.0504873,-2.89582e-05,8.86271e-09,-1.19288e-12,-56224,4.17332], Tmin=(873.545,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-456.005,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396445,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -104.90054752589313 [kcal/mol] +Sf298: 83.53674792731019 [cal/(mol-K)] +O 13.12513843 10.86114948 10.86114948 +O 11.7555098 13.13625011 13.13625011 +C 13.261794 11.23788531 11.23788531 +C 11.95018569 11.95186414 11.95186414 +C 14.49852973 12.09985079 12.09985079 +C 10.73136653 11.03126444 11.03126444 +H 13.33456834 10.32568241 10.32568241 +H 12.06500948 12.32177039 12.32177039 +H 14.6032485 12.33656737 12.33656737 +H 14.42609073 13.03536313 13.03536313 +H 15.40421658 11.56982623 11.56982623 +H 10.85160219 10.17551246 10.17551246 +H 9.83849951 11.58222485 11.58222485 +H 10.58639311 10.65267354 10.65267354 +H 13.99126368 10.58670862 10.58670862 +H 11.78843902 12.85890645 12.85890645 +""", +) + + +entry( + index = 626, + label = "C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21373,0.0593177,-6.88066e-05,4.54792e-08,-1.24311e-11,-21710.4,37.939], Tmin=(298.15,'K'), Tmax=(858.603,'K')), NASAPolynomial(coeffs=[3.15181,0.0296625,-1.69987e-05,5.25289e-09,-7.18428e-13,-22803.5,8.1993], Tmin=(858.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-181.773,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.85190294615998 [kcal/mol] +Sf298: 68.81343295154001 [cal/(mol-K)] +O 12.41670254 13.09415599 13.09415599 +C 10.69793763 11.36317934 11.36317934 +C 12.14305302 11.74036004 11.74036004 +C 13.14702058 10.88730683 10.88730683 +H 10.09078102 11.85136873 11.85136873 +H 10.3067241 11.66849596 11.66849596 +H 10.56664865 10.28649648 10.28649648 +H 14.16697737 11.23203531 11.23203531 +H 12.94957707 9.82949221 9.82949221 +H 11.59159912 13.57671853 13.57671853 +""", +) + + +entry( + index = 627, + label = "NOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81991,0.0767867,-0.00011757,9.1978e-08,-2.82396e-11,-58661.5,38.0059], Tmin=(298.15,'K'), Tmax=(792.083,'K')), NASAPolynomial(coeffs=[8.00879,0.0221004,-1.40049e-05,4.80882e-09,-7.26179e-13,-60376.9,-11.712], Tmin=(792.083,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-488.146,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -113.19406886014296 [kcal/mol] +Sf298: 80.20045448377101 [cal/(mol-K)] +O 13.05850944 10.88127124 10.88127124 +O 11.67766354 10.62603533 10.62603533 +O 15.23281245 10.76468379 10.76468379 +O 14.29936674 10.18833246 10.18833246 +N 10.61064771 10.86115332 10.86115332 +C 14.17616966 10.57462202 10.57462202 +H 10.38173124 11.83545569 11.83545569 +H 10.3006248 10.15907579 10.15907579 +H 16.02247811 10.52581333 10.52581333 +""", +) + + +entry( + index = 628, + label = "CNC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.36453,0.0748991,-7.6144e-05,4.60609e-08,-1.19276e-11,2139.23,44.0807], Tmin=(298.15,'K'), Tmax=(882.914,'K')), NASAPolynomial(coeffs=[2.31302,0.0446465,-2.47468e-05,7.25173e-09,-9.3854e-13,960.097,12.697], Tmin=(882.914,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.8925,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.109808535269496 [kcal/mol] +Sf298: 76.58173027197577 [cal/(mol-K)] +N 12.44203938 11.92243202 11.92243202 +C 11.69345724 12.98220114 12.98220114 +C 13.80373811 12.44326623 12.44326623 +C 11.61175374 11.83057847 11.83057847 +C 10.73833417 10.81846562 10.81846562 +H 13.78727093 13.49087543 13.49087543 +H 14.27774905 12.38962536 12.38962536 +H 14.42669716 11.88768691 11.88768691 +H 11.56902024 13.93756222 13.93756222 +H 10.9178047 12.89274728 12.89274728 +H 12.66038197 13.01207338 13.01207338 +H 12.40002895 11.0876113 11.0876113 +H 10.03184787 10.82603955 10.82603955 +H 10.69248938 9.98366597 9.98366597 +""", +) + + +entry( + index = 629, + label = "CC=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59571,0.0539317,-6.57695e-05,4.61398e-08,-1.33605e-11,13840.6,35.58], Tmin=(298.15,'K'), Tmax=(819.085,'K')), NASAPolynomial(coeffs=[3.1671,0.0257875,-1.42259e-05,4.1854e-09,-5.54549e-13,12896.6,8.92811], Tmin=(819.085,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(114.225,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215379,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.7411340592684 [kcal/mol] +Sf298: 68.20885511663487 [cal/(mol-K)] +N 14.47569572 11.08489738 11.08489738 +C 10.92480243 10.91025968 10.91025968 +C 12.1146621 11.83870697 11.83870697 +C 13.34667693 11.43898821 11.43898821 +H 11.21288948 9.88802833 9.88802833 +H 10.46925247 10.90325373 10.90325373 +H 10.15754644 11.22951584 11.22951584 +H 11.96403567 12.89797795 12.89797795 +H 15.10323889 10.80402914 10.80402914 +""", +) + + +entry( + index = 630, + label = "CC=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15371,0.0764637,-8.95332e-05,5.85885e-08,-1.58208e-11,-50334.3,44.0211], Tmin=(298.15,'K'), Tmax=(864.934,'K')), NASAPolynomial(coeffs=[4.12587,0.0381734,-2.31281e-05,7.40484e-09,-1.02655e-12,-51766.5,5.27834], Tmin=(864.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-420.14,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293024,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.09222474054383 [kcal/mol] +Sf298: 78.79946132765694 [cal/(mol-K)] +O 14.70076688 10.11114275 10.11114275 +O 14.8268565 11.77922363 11.77922363 +C 10.43267697 11.68555218 11.68555218 +C 11.92304826 11.71320883 11.71320883 +C 12.67195245 10.93347486 10.93347486 +C 14.14476838 11.02308913 11.02308913 +H 10.00330377 10.97109213 10.97109213 +H 10.09835275 11.42355014 11.42355014 +H 10.01908867 12.67711815 12.67711815 +H 12.43516167 12.41726735 12.41726735 +H 12.22888134 10.20614928 10.20614928 +H 15.66376797 10.22627801 10.22627801 +""", +) + + +entry( + index = 631, + label = "C=C=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6992,0.050355,-7.54483e-05,6.07002e-08,-1.93604e-11,31077.5,30.5974], Tmin=(298.15,'K'), Tmax=(765.459,'K')), NASAPolynomial(coeffs=[4.83109,0.016225,-8.55668e-06,2.4329e-09,-3.27303e-13,30078,0.838886], Tmin=(765.459,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(258.242,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001637,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 64.0915276853064 [kcal/mol] +Sf298: 65.71666048885943 [cal/(mol-K)] +N 14.50884886 10.0641329 10.0641329 +C 10.73557076 10.61897232 10.61897232 +C 12.03235923 10.43076796 10.43076796 +C 13.30146361 10.33631354 10.33631354 +H 10.01138079 9.89436994 9.89436994 +H 10.32547918 11.50639313 11.50639313 +H 15.14578861 10.7699415 10.7699415 +""", +) + + +entry( + index = 632, + label = "CNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60152,0.0701752,-8.09683e-05,5.44439e-08,-1.52873e-11,20153.3,40.9335], Tmin=(298.15,'K'), Tmax=(836.144,'K')), NASAPolynomial(coeffs=[3.48149,0.0362831,-2.01531e-05,5.94379e-09,-7.8271e-13,18969.1,8.03134], Tmin=(836.144,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(166.248,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293009,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.88765757063836 [kcal/mol] +Sf298: 75.87656600158678 [cal/(mol-K)] +N 11.70736853 10.98980706 10.98980706 +C 11.15798368 12.32841362 12.32841362 +C 13.10208965 10.83957214 10.83957214 +C 14.91066391 12.72544497 12.72544497 +C 13.99708432 11.80541906 11.80541906 +H 11.43588456 12.95235184 12.95235184 +H 11.52743445 12.82084792 12.82084792 +H 10.07168087 12.26158984 12.26158984 +H 11.24214001 10.28308869 10.28308869 +H 13.43838111 9.80707458 9.80707458 +H 15.21883173 13.05312777 13.05312777 +H 15.40829822 13.21250482 13.21250482 +""", +) + + +entry( + index = 633, + label = "ONNO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74348,0.060078,-8.52332e-05,6.31351e-08,-1.84813e-11,-1507.74,35.6993], Tmin=(298.15,'K'), Tmax=(825.253,'K')), NASAPolynomial(coeffs=[5.52834,0.0199834,-1.23542e-05,4.25939e-09,-6.45169e-13,-2872.98,-2.61846], Tmin=(825.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.3263,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189552,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5838220706077869 [kcal/mol] +Sf298: 68.97332516564205 [cal/(mol-K)] +O 10.93683081 10.25559148 10.25559148 +O 13.72223718 11.00532555 11.00532555 +N 11.48520806 11.53669458 11.53669458 +N 12.49295819 11.33100992 11.33100992 +H 10.71301052 11.96846768 11.96846768 +H 12.29948914 10.52600145 10.52600145 +H 10.46378893 9.81749411 9.81749411 +H 13.49997709 10.28731483 10.28731483 +""", +) + + +entry( + index = 634, + label = "COCONN", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37099,0.0836609,-9.6006e-05,6.37067e-08,-1.76509e-11,-17353.2,46.5293], Tmin=(298.15,'K'), Tmax=(844.176,'K')), NASAPolynomial(coeffs=[4.08773,0.0435795,-2.47844e-05,7.45972e-09,-9.93095e-13,-18781.3,7.15401], Tmin=(844.176,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.922,'kJ/mol'), Cp0=(0.000344912,'J/(mol*K)'), CpInf=(0.00344717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.14086839414049 [kcal/mol] +Sf298: 85.09749035068639 [cal/(mol-K)] +O 12.67992733 11.73665403 11.73665403 +O 14.36391329 11.32599518 11.32599518 +N 15.23840228 10.48889942 10.48889942 +N 15.81402156 11.30268039 11.30268039 +C 13.02923515 11.08472219 11.08472219 +C 11.31966971 11.50222056 11.50222056 +H 12.45046171 11.51471914 11.51471914 +H 12.82864608 10.00738561 10.00738561 +H 11.14328406 12.02958578 12.02958578 +H 10.63296081 11.89035371 11.89035371 +H 11.1186296 10.4321715 10.4321715 +H 15.98258963 10.26736837 10.26736837 +H 16.20579761 12.16135985 12.16135985 +H 15.09504143 11.54410138 11.54410138 +""", +) + + +entry( + index = 635, + label = "CC(=N)C", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.23246,0.0570942,-5.78615e-05,3.5425e-08,-9.35085e-12,-1462.13,39.1367], Tmin=(298.15,'K'), Tmax=(866.632,'K')), NASAPolynomial(coeffs=[1.65781,0.0345226,-1.87933e-05,5.37106e-09,-6.81009e-13,-2309.74,16.244], Tmin=(866.632,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.5146,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267183,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.6662520122956722 [kcal/mol] +Sf298: 70.46630905779361 [cal/(mol-K)] +N 12.18708397 13.03170762 13.03170762 +C 10.89695825 11.0743618 11.0743618 +C 13.42659375 11.01898401 11.01898401 +C 12.14532064 11.81192297 11.81192297 +H 10.73727415 10.19504593 10.19504593 +H 11.00365162 10.70936229 10.70936229 +H 10.01501072 11.71294512 11.71294512 +H 14.26561224 11.63141325 11.63141325 +H 13.35270323 10.13660464 10.13660464 +H 13.61374323 10.65426269 10.65426269 +H 11.25250051 13.45048833 13.45048833 +""", +) + + +entry( + index = 636, + label = "COCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77638,0.0881522,-9.61515e-05,6.10765e-08,-1.64195e-11,-72975.4,48.3772], Tmin=(298.15,'K'), Tmax=(857.581,'K')), NASAPolynomial(coeffs=[3.48786,0.0496058,-2.87302e-05,8.66486e-09,-1.14073e-12,-74392.9,9.77662], Tmin=(857.581,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-608.645,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370515,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -141.52914221811275 [kcal/mol] +Sf298: 86.78548273362142 [cal/(mol-K)] +O 10.64716492 11.94837753 11.94837753 +O 12.91003378 11.73987561 11.73987561 +O 13.85525556 9.91722429 9.91722429 +C 11.59509523 11.09066454 11.09066454 +C 15.2435302 11.81900046 11.81900046 +C 10.40080125 13.10878362 13.10878362 +C 13.9607864 11.0304676 11.0304676 +H 11.60603299 10.18591669 10.18591669 +H 11.42152041 10.85681387 10.85681387 +H 16.09208904 11.14012576 11.14012576 +H 15.30970652 12.5091378 12.5091378 +H 15.26492193 12.40978402 12.40978402 +H 10.16292971 12.81601575 12.81601575 +H 9.54662506 13.61497159 13.61497159 +H 11.26537549 13.77678632 13.77678632 +""", +) + + +entry( + index = 637, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0399806,0.0247676,-3.33579e-05,2.41253e-08,-7.01579e-12,-9421.67,7.36303], Tmin=(298.15,'K'), Tmax=(814.347,'K')), NASAPolynomial(coeffs=[2.88886,0.0103814,-6.85906e-06,2.43197e-09,-3.56059e-13,-9898.68,-6.16544], Tmin=(814.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.5895,'kJ/mol'), Cp0=(8.31481,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.057860240161016 [kcal/mol] +Sf298: 26.298352895300418 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01827398 1.64987157 12.63739955 +Pt 2.83138448 1.63762312 12.58186622 +Pt 5.67454597 1.64633063 12.62824647 +Pt 1.4148623 4.09073495 12.59383974 +Pt 4.24809177 4.09103627 12.59407577 +Pt 7.07710105 4.07257595 12.63396171 +Pt 2.83109023 6.54496475 12.59412841 +Pt 5.66398485 6.54316013 12.58440111 +Pt 8.49240846 6.5431267 12.58541786 +Pt 0.00791331 -0.00037759 14.9127281 +Pt 2.83227892 0.01159648 14.91789552 +Pt 5.65787235 0.00419765 14.91533336 +Pt 1.43511267 2.46150738 14.91504019 +Pt 4.23202659 2.46145786 14.9155664 +Pt 7.07779153 2.47915985 15.10499343 +Pt 2.83087382 4.91564139 14.91851754 +Pt 5.65435328 4.9295539 14.91803632 +Pt 8.50172202 4.92762807 14.91667795 +O 7.83976596 3.33998194 17.80447711 +N 7.04927848 2.36874126 17.15457799 +H 6.11182424 2.65865603 17.4545771 +H 8.75340894 3.05227601 17.62286948 + + The two lowest frequencies, 46.1 and 76.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 638, + label = "CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53422,0.0628509,-6.47054e-05,4.01803e-08,-1.07034e-11,-31608.3,39.9052], Tmin=(298.15,'K'), Tmax=(863.599,'K')), NASAPolynomial(coeffs=[2.00565,0.0371834,-2.01088e-05,5.74253e-09,-7.31022e-13,-32564.8,13.9927], Tmin=(863.599,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.34625432674623 [kcal/mol] +Sf298: 71.4604863330686 [cal/(mol-K)] +O 11.8597219 12.86270009 12.86270009 +C 12.00873514 11.81047007 11.81047007 +C 13.29489141 11.01858713 11.01858713 +C 10.76001604 10.9460932 10.9460932 +H 12.04350138 12.26374755 12.26374755 +H 13.40141635 10.22748636 10.22748636 +H 13.28609546 10.56120137 10.56120137 +H 14.17311872 11.66630282 11.66630282 +H 10.69295127 10.50267329 10.50267329 +H 9.86451864 11.54602218 11.54602218 +H 10.78641358 10.14235246 10.14235246 +H 12.65175371 13.41489362 13.41489362 +""", +) + + +entry( + index = 639, + label = "C=C(O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.42802,0.0951765,-0.000108663,6.92067e-08,-1.82067e-11,-43147.5,48.7689], Tmin=(298.15,'K'), Tmax=(883.638,'K')), NASAPolynomial(coeffs=[4.86076,0.0486016,-2.96002e-05,9.55692e-09,-1.33036e-12,-44965.8,0.404404], Tmin=(883.638,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-361.027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.21000759333822 [kcal/mol] +Sf298: 83.37792736470664 [cal/(mol-K)] +O 13.79566284 11.04894109 11.04894109 +O 13.03745133 13.21565076 13.21565076 +C 11.54337151 12.26360179 12.26360179 +C 10.92484684 10.9458419 10.9458419 +C 12.90536465 12.50854636 12.50854636 +C 14.11072089 11.83143829 11.83143829 +C 15.34941089 11.99939509 11.99939509 +H 11.62559146 12.23041562 12.23041562 +H 10.91064113 13.10507037 13.10507037 +H 9.93292635 10.80832627 10.80832627 +H 10.82193518 10.96530153 10.96530153 +H 11.53791137 10.08693192 10.08693192 +H 15.49904482 12.63007385 12.63007385 +H 16.21130561 11.52289968 11.52289968 +H 14.60386502 10.64195004 10.64195004 +""", +) + + +entry( + index = 640, + label = "OCCNN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.154,0.0781114,-9.34945e-05,6.21551e-08,-1.69766e-11,-20537.8,44.5132], Tmin=(298.15,'K'), Tmax=(858.526,'K')), NASAPolynomial(coeffs=[4.50489,0.0377657,-2.29986e-05,7.40963e-09,-1.03388e-12,-22024.5,4.06045], Tmin=(858.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.35,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293024,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.791902595429995 [kcal/mol] +Sf298: 80.45831939341805 [cal/(mol-K)] +O 10.3202763 12.38950143 12.38950143 +O 15.10072386 12.08326587 12.08326587 +N 13.07493276 11.38253788 11.38253788 +N 14.34031872 11.4564355 11.4564355 +C 12.04555159 10.7722812 10.7722812 +C 10.98232558 11.78428042 11.78428042 +H 11.57532722 9.95013319 9.95013319 +H 12.54765473 10.35219522 10.35219522 +H 11.45347139 12.60755705 12.60755705 +H 10.26401697 11.29538028 11.29538028 +H 12.84263137 11.89251119 11.89251119 +H 9.68234447 11.76065887 11.76065887 +""", +) + + +entry( + index = 641, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45457,0.0208367,-2.86955e-05,1.89867e-08,-4.82325e-12,-1072.8,4.50649], Tmin=(298.15,'K'), Tmax=(959.702,'K')), NASAPolynomial(coeffs=[2.42058,0.00468276,-3.44329e-06,1.44237e-09,-2.52297e-13,-1816.49,-14.0289], Tmin=(959.702,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.6639,'kJ/mol'), Cp0=(8.48896e-25,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.5878471124009836 [kcal/mol] +Sf298: 2.608926997096567 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01615006 1.6439455 12.62545293 +Pt 2.84740944 1.64396045 12.62542969 +Pt 5.66250178 1.64419926 12.6209656 +Pt 1.41565219 4.08492505 12.58993377 +Pt 4.25517523 4.0817593 12.62093704 +Pt 7.06983845 4.08176063 12.62099178 +Pt 2.83265485 6.53931463 12.58992473 +Pt 5.66251384 6.51986898 12.62543804 +Pt 8.49237969 6.53932963 12.58996182 +Pt 0.00041067 0.00023829 14.92730092 +Pt 2.83085677 0.00023718 14.92733182 +Pt 5.66251495 -0.02453843 14.91000461 +Pt 1.41562825 2.45146792 14.9273301 +Pt 4.15172021 2.39697671 15.03905109 +Pt 7.1732995 2.39698783 15.03904945 +Pt 2.80999601 4.91613142 14.90994304 +Pt 5.66252473 5.01374101 15.03904148 +Pt 8.51501888 4.91612304 14.90998931 +N 5.66252545 3.26925805 16.04796212 +H 5.66253473 3.2692465 17.06845782 +""", +) + + +entry( + index = 642, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.944268,0.0205425,-3.33038e-05,2.73057e-08,-8.78301e-12,-19240.5,3.30739], Tmin=(298.15,'K'), Tmax=(750.529,'K')), NASAPolynomial(coeffs=[3.64432,0.0061522,-4.54329e-06,1.75856e-09,-2.73217e-13,-19645.8,-8.94392], Tmin=(750.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.539,'kJ/mol'), Cp0=(8.31852,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.34813137458549 [kcal/mol] +Sf298: 26.9334562064609 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01669778 1.64822822 12.61994614 +Pt 2.82340239 1.64004387 12.58312768 +Pt 5.66919293 1.65079805 12.63467942 +Pt 1.40689869 4.09564104 12.59449098 +Pt 4.23775829 4.09612633 12.59395647 +Pt 7.07005003 4.07727029 12.63598421 +Pt 2.82244466 6.54773617 12.59446103 +Pt 5.65668334 6.54651388 12.58512236 +Pt 8.48429919 6.54671699 12.58568814 +Pt -0.01290128 0.00813167 14.9101747 +Pt 2.81069004 0.02018121 14.92402657 +Pt 5.63240699 0.00291023 14.91701491 +Pt 1.40920972 2.47019263 14.9098113 +Pt 4.20584917 2.47005259 14.91278486 +Pt 7.04415961 2.47873688 15.04800106 +Pt 2.81107447 4.9235653 14.92192326 +Pt 5.63272408 4.94046415 14.9147187 +Pt 8.48276652 4.9399787 14.91591685 +O 6.11329057 3.00281581 17.75313592 +O 7.21965192 2.39612449 17.06796632 +H 5.52687283 2.23629299 17.90833642 + + The two lowest frequencies, 0.0 and 69.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 643, + label = "COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.07728,0.0462988,-5.56283e-05,3.9473e-08,-1.17328e-11,-48134.6,34.3603], Tmin=(298.15,'K'), Tmax=(794.69,'K')), NASAPolynomial(coeffs=[2.42186,0.023654,-1.28877e-05,3.61969e-09,-4.54351e-13,-48849.7,13.6883], Tmin=(794.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-400.821,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.62974832807241 [kcal/mol] +Sf298: 67.91868089335456 [cal/(mol-K)] +O 11.95557623 9.98094454 9.98094454 +O 13.1824918 11.7918358 11.7918358 +C 10.73300938 10.63065411 10.63065411 +C 13.09346592 10.6906064 10.6906064 +H 10.60206527 11.57935819 11.57935819 +H 10.77358856 10.8059409 10.8059409 +H 9.93610374 9.93668999 9.93668999 +H 13.9347101 10.09986697 10.09986697 +""", +) + + +entry( + index = 644, + label = "N=CC(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41363,0.0716656,-6.72162e-05,3.76606e-08,-9.19331e-12,-1283.86,45.0043], Tmin=(298.15,'K'), Tmax=(914.689,'K')), NASAPolynomial(coeffs=[1.3602,0.0464227,-2.58308e-05,7.50482e-09,-9.53323e-13,-2340.38,17.6623], Tmin=(914.689,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-12.7196,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.11917981553736529 [kcal/mol] +Sf298: 76.59750895143266 [cal/(mol-K)] +N 13.76714147 13.25427282 13.25427282 +C 11.68534433 12.19219909 12.19219909 +C 10.93226945 13.21862014 13.21862014 +C 11.32203934 10.74557064 10.74557064 +C 13.18394576 12.36189281 12.36189281 +H 11.39771587 12.31937302 12.31937302 +H 11.17742455 13.102976 13.102976 +H 11.1934072 14.23788043 14.23788043 +H 9.85485409 13.0861191 13.0861191 +H 11.85977025 10.01360305 10.01360305 +H 10.25199134 10.5753298 10.5753298 +H 11.56798227 10.56214571 10.56214571 +H 13.73581343 11.64077279 11.64077279 +H 14.78205416 13.19616928 13.19616928 +""", +) + + +entry( + index = 645, + label = "OC(=O)OC#N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04968,0.0639501,-0.000101977,8.15662e-08,-2.54843e-11,-53287.6,34.4748], Tmin=(298.15,'K'), Tmax=(780.101,'K')), NASAPolynomial(coeffs=[7.16767,0.0166875,-1.10984e-05,3.90221e-09,-5.95104e-13,-54725.7,-7.70458], Tmin=(780.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-443.14,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00163748,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -102.95635029539359 [kcal/mol] +Sf298: 75.5059325108751 [cal/(mol-K)] +O 12.04054119 11.0091494 11.0091494 +O 10.84034493 12.33297749 12.33297749 +O 10.46548199 12.3796285 12.3796285 +N 12.8283423 10.01346869 10.01346869 +C 11.01483854 11.98645823 11.98645823 +C 12.41979805 10.51392789 10.51392789 +H 10.1472315 13.0120568 13.0120568 +""", +) + + +entry( + index = 646, + label = "CC(C)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9425,0.083598,-8.00804e-05,4.61322e-08,-1.16053e-11,-29579.4,48.8437], Tmin=(298.15,'K'), Tmax=(891.255,'K')), NASAPolynomial(coeffs=[1.69017,0.0538299,-2.99794e-05,8.65579e-09,-1.0929e-12,-30761.7,17.6086], Tmin=(891.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.128,'kJ/mol'), Cp0=(0.000345082,'J/(mol*K)'), CpInf=(0.0039646,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.56475270982737 [kcal/mol] +Sf298: 84.30994202216606 [cal/(mol-K)] +O 15.06551333 11.74505734 11.74505734 +C 11.80725594 12.18491301 12.18491301 +C 13.0353586 11.89876901 11.89876901 +C 11.18258664 10.90064182 10.90064182 +C 10.7713397 13.01528665 13.01528665 +C 14.13788144 11.18055677 11.18055677 +H 12.17104766 12.78871574 12.78871574 +H 12.71399893 11.28790137 11.28790137 +H 13.43616273 12.84583129 12.84583129 +H 10.30371148 11.13986434 11.13986434 +H 10.86307404 10.23164829 10.23164829 +H 11.87844007 10.3524605 10.3524605 +H 11.20561687 13.94762661 13.94762661 +H 9.92564895 13.26848494 13.26848494 +H 10.38447348 12.46084207 12.46084207 +H 14.05788194 10.07203172 10.07203172 +""", +) + + +entry( + index = 647, + label = "CCCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46154,0.0641011,-6.67905e-05,4.21059e-08,-1.143e-11,1362.09,40.8817], Tmin=(298.15,'K'), Tmax=(846.911,'K')), NASAPolynomial(coeffs=[2.03143,0.0381525,-2.0823e-05,5.91447e-09,-7.44552e-13,431.856,15.2951], Tmin=(846.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.95435,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292971,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.296373047975898 [kcal/mol] +Sf298: 74.8111351286857 [cal/(mol-K)] +N 14.99889717 12.86281442 12.86281442 +C 12.19580221 11.37406876 11.37406876 +C 12.68214148 11.63524297 11.63524297 +C 10.82207817 10.70007225 10.70007225 +C 13.97389018 12.31515688 12.31515688 +H 12.93061239 10.75027116 10.75027116 +H 12.15717503 12.32416768 12.32416768 +H 11.95260299 12.25030821 12.25030821 +H 12.76606208 10.69055571 10.69055571 +H 10.48785584 10.52411256 10.52411256 +H 10.84826971 9.73541192 9.73541192 +H 10.07164476 11.3225207 11.3225207 +""", +) + + +entry( + index = 648, + label = "CN=NCN", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52317,0.0692838,-7.92994e-05,5.32963e-08,-1.50237e-11,19200.7,41.664], Tmin=(298.15,'K'), Tmax=(831.491,'K')), NASAPolynomial(coeffs=[3.29076,0.0365018,-2.01561e-05,5.87293e-09,-7.63983e-13,18067.7,10.0487], Tmin=(831.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(158.372,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00293006,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.98740822625854 [kcal/mol] +Sf298: 77.81539889174532 [cal/(mol-K)] +N 10.77532442 10.44340813 10.44340813 +N 12.96589236 11.35764287 11.35764287 +N 13.95694397 11.13284214 11.13284214 +C 11.68110553 11.21278502 11.21278502 +C 15.23504343 11.30391367 11.30391367 +H 11.82302999 10.69254896 10.69254896 +H 11.35446175 12.24606636 12.24606636 +H 15.78029722 10.35956754 10.35956754 +H 15.81393766 12.05599714 12.05599714 +H 15.09812011 11.59646675 11.59646675 +H 9.9162064 10.24653798 10.24653798 +H 10.52761385 10.97481724 10.97481724 +""", +) + + +entry( + index = 649, + label = "CC(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20821,0.0799773,-9.80898e-05,6.61868e-08,-1.82232e-11,-78088.2,43.7313], Tmin=(298.15,'K'), Tmax=(855.951,'K')), NASAPolynomial(coeffs=[5.01389,0.0368795,-2.25611e-05,7.35848e-09,-1.0405e-12,-79666.9,0.674675], Tmin=(855.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-650.842,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -152.08978281169402 [kcal/mol] +Sf298: 79.0560081330181 [cal/(mol-K)] +O 11.81675637 10.46863736 10.46863736 +O 13.71908636 13.5451469 13.5451469 +O 14.12921245 11.48767125 11.48767125 +C 12.04026356 11.85871539 11.85871539 +C 10.91024512 12.68196139 12.68196139 +C 13.39953174 12.24870529 12.24870529 +H 12.07077066 12.06841434 12.06841434 +H 9.95826518 12.32219573 12.32219573 +H 11.01945923 13.7383912 13.7383912 +H 10.90960787 12.56304696 12.56304696 +H 12.60433169 10.11371664 10.11371664 +H 14.59652732 13.70581071 13.70581071 +""", +) + + +entry( + index = 650, + label = "NCCC=C", + molecule = """ +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.76708,0.0741267,-7.09959e-05,3.95362e-08,-9.41367e-12,3636.2,46.4925], Tmin=(298.15,'K'), Tmax=(943.86,'K')), NASAPolynomial(coeffs=[1.87645,0.0459684,-2.62405e-05,7.92054e-09,-1.03857e-12,2382.25,14.826], Tmin=(943.86,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.9286,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.845095652913848 [kcal/mol] +Sf298: 76.70940219592718 [cal/(mol-K)] +N 9.89135449 11.46036686 11.46036686 +C 12.34058545 11.90055684 11.90055684 +C 11.25007344 10.91684751 10.91684751 +C 13.69029564 11.25170101 11.25170101 +C 14.73112655 11.52386103 11.52386103 +H 11.53654065 10.53718214 10.53718214 +H 11.21462535 10.05165008 10.05165008 +H 12.03947749 12.28153748 12.28153748 +H 12.38216789 12.75803031 12.75803031 +H 13.79169837 10.4716654 10.4716654 +H 9.58531051 11.82944256 11.82944256 +H 9.87073119 12.23718412 12.23718412 +H 15.67275919 10.99686125 10.99686125 +H 14.67583894 12.29058908 12.29058908 +""", +) + + +entry( + index = 651, + label = "NOC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13561,0.0627102,-9.56206e-05,7.63749e-08,-2.40533e-11,-7238.79,34.1569], Tmin=(298.15,'K'), Tmax=(774.263,'K')), NASAPolynomial(coeffs=[6.33767,0.0189378,-1.08237e-05,3.36578e-09,-4.80765e-13,-8550.97,-4.55446], Tmin=(774.263,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.3844,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.515797726109204 [kcal/mol] +Sf298: 73.64239224116395 [cal/(mol-K)] +O 11.79114908 10.29734745 10.29734745 +O 14.45049327 9.95638666 9.95638666 +N 10.46318563 10.01784113 10.01784113 +C 12.59871136 11.10595415 11.10595415 +C 13.57540617 10.51054792 10.51054792 +H 12.44164233 12.17656326 12.17656326 +H 10.65641114 9.59104846 9.59104846 +H 10.06830976 10.93952917 10.93952917 +""", +) + + +entry( + index = 652, + label = "C=CCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16177,0.0611704,-7.20589e-05,4.83299e-08,-1.34342e-11,14501,38.7325], Tmin=(298.15,'K'), Tmax=(843.81,'K')), NASAPolynomial(coeffs=[3.2762,0.0306568,-1.78252e-05,5.48863e-09,-7.43452e-13,13414.4,8.76529], Tmin=(843.81,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(119.404,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.255217757132037 [kcal/mol] +Sf298: 71.83483913155605 [cal/(mol-K)] +N 12.54737732 9.93346089 9.93346089 +C 11.94609777 11.77121652 11.77121652 +C 11.97668087 13.16397942 13.16397942 +C 10.93935955 13.99679761 13.99679761 +C 12.28021098 10.74208038 10.74208038 +H 12.667494 11.68927341 11.68927341 +H 10.95873839 11.55231863 11.55231863 +H 12.91867253 13.46684952 13.46684952 +H 9.98655393 13.71277928 13.71277928 +H 11.00909042 14.99200433 14.99200433 +""", +) + + +entry( + index = 653, + label = "OC(=C)C#N", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57212,0.0617504,-8.93128e-05,6.7584e-08,-2.02473e-11,-5120.63,35.1421], Tmin=(298.15,'K'), Tmax=(807.232,'K')), NASAPolynomial(coeffs=[5.75824,0.0204713,-1.2607e-05,4.23454e-09,-6.27683e-13,-6465.52,-3.26307], Tmin=(807.232,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.1721,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.570055126022424 [kcal/mol] +Sf298: 70.50751290472884 [cal/(mol-K)] +O 11.20070399 11.71101283 11.71101283 +N 13.15993248 10.0199496 10.0199496 +C 11.35768383 11.71719142 11.71719142 +C 10.68681367 12.47832792 12.47832792 +C 12.35751443 10.7794598 10.7794598 +H 9.93280379 13.18251411 13.18251411 +H 10.88874739 12.39847745 12.39847745 +H 10.51060232 12.34685698 12.34685698 +""", +) + + +entry( + index = 654, + label = "OC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.16807,0.0551186,-8.02328e-05,6.09798e-08,-1.84017e-11,-26338.5,34.6742], Tmin=(298.15,'K'), Tmax=(799.399,'K')), NASAPolynomial(coeffs=[5.10907,0.0187084,-1.1918e-05,4.01272e-09,-5.87552e-13,-27502.1,1.19492], Tmin=(799.399,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-219.416,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0016374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.94522478746528 [kcal/mol] +Sf298: 70.91738834385147 [cal/(mol-K)] +O 11.03856531 10.11436898 10.11436898 +O 10.82454253 12.25278919 12.25278919 +N 12.88203883 11.16405696 11.16405696 +N 13.1688015 10.71569986 10.71569986 +C 11.4646061 11.24737731 11.24737731 +H 10.11036638 10.25292559 10.25292559 +H 14.20054237 10.7575238 10.7575238 +""", +) + + +entry( + index = 655, + label = "COCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.32732,0.0842515,-0.000100181,6.69097e-08,-1.84927e-11,-94047.8,46.5649], Tmin=(298.15,'K'), Tmax=(846.347,'K')), NASAPolynomial(coeffs=[4.59254,0.0420894,-2.54474e-05,8.03468e-09,-1.09962e-12,-95557.4,5.0209], Tmin=(846.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-783.537,'kJ/mol'), Cp0=(0.000344716,'J/(mol*K)'), CpInf=(0.00318887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -183.5321736498637 [kcal/mol] +Sf298: 85.6967496635405 [cal/(mol-K)] +O 12.0868245 11.68743232 11.68743232 +O 14.24329156 11.29158954 11.29158954 +O 16.40884844 11.16456403 11.16456403 +O 15.0795704 10.10663403 10.10663403 +C 12.90588596 10.99640902 10.99640902 +C 10.70870095 11.58756852 11.58756852 +C 15.21900623 10.78249351 10.78249351 +H 12.74332302 9.91044084 9.91044084 +H 12.78514044 11.35538455 11.35538455 +H 10.53186051 12.02116201 12.02116201 +H 10.36755769 10.54492627 10.54492627 +H 10.15333053 12.15153689 12.15153689 +H 17.0913256 10.7909889 10.7909889 +""", +) + + +entry( + index = 656, + label = "CCONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88131,0.0790233,-9.77547e-05,6.75534e-08,-1.9154e-11,-3395.37,43.5994], Tmin=(298.15,'K'), Tmax=(832.836,'K')), NASAPolynomial(coeffs=[4.87635,0.0369623,-2.20011e-05,6.91552e-09,-9.5213e-13,-4854.14,2.9505], Tmin=(832.836,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-29.546,'kJ/mol'), Cp0=(0.00034475,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.5398837133915486 [kcal/mol] +Sf298: 81.97981005318827 [cal/(mol-K)] +O 12.34589476 10.11611284 10.11611284 +O 15.57425449 11.14373835 11.14373835 +N 13.46159733 10.92921508 10.92921508 +N 14.51749908 10.69792449 10.69792449 +C 11.29502587 10.8258718 10.8258718 +C 10.67281327 11.95674938 11.95674938 +H 11.70955758 11.17082674 11.17082674 +H 10.57940908 10.02629688 10.02629688 +H 9.84878223 12.39318034 12.39318034 +H 10.27865635 11.59151785 11.59151785 +H 11.39779211 12.74787387 12.74787387 +H 13.6728824 11.10296788 11.10296788 +""", +) + + +entry( + index = 657, + label = "C=CCC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.2447,0.0853651,-9.2611e-05,5.60144e-08,-1.40444e-11,-13006.2,47.6342], Tmin=(298.15,'K'), Tmax=(917.722,'K')), NASAPolynomial(coeffs=[3.8338,0.0458071,-2.79733e-05,9.07314e-09,-1.2608e-12,-14673,4.61247], Tmin=(917.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.542,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.836571798415036 [kcal/mol] +Sf298: 78.58959059316648 [cal/(mol-K)] +O 14.57508834 11.75685578 11.75685578 +C 12.71055992 12.88574104 12.88574104 +C 13.69239332 11.736284 11.736284 +C 11.8667869 12.96715331 12.96715331 +C 13.76022221 10.73184219 10.73184219 +C 10.5416197 12.83217559 12.83217559 +H 13.28899198 13.81783848 13.81783848 +H 12.06537135 12.82604214 12.82604214 +H 12.39949003 13.15182379 13.15182379 +H 14.49762517 9.94972529 9.94972529 +H 13.06757607 10.67800634 10.67800634 +H 9.97534102 12.63983442 12.63983442 +H 9.97670106 12.90059892 12.90059892 +H 14.42113351 12.54739088 12.54739088 +""", +) + + +entry( + index = 658, + label = "CNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0808,0.0643319,-8.11969e-05,5.73438e-08,-1.65374e-11,-56196.7,38.7843], Tmin=(298.15,'K'), Tmax=(824.354,'K')), NASAPolynomial(coeffs=[4.22925,0.0288611,-1.66533e-05,5.14582e-09,-7.07234e-13,-57401.9,4.92965], Tmin=(824.354,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-468.243,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024129,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.03669132731385 [kcal/mol] +Sf298: 74.06631688264764 [cal/(mol-K)] +O 14.19535254 12.09992222 12.09992222 +O 13.27669304 9.9993311 9.9993311 +N 11.9602452 11.88918667 11.88918667 +C 10.66821183 11.22246039 11.22246039 +C 13.13542251 11.21223664 11.21223664 +H 10.80558479 10.18652941 10.18652941 +H 9.98107301 11.70881503 11.70881503 +H 10.23400141 11.24157672 11.24157672 +H 12.0016571 12.89432598 12.89432598 +H 14.99153385 11.54996553 11.54996553 +""", +) + + +entry( + index = 659, + label = "CC=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55087,0.0792483,-8.28436e-05,5.05549e-08,-1.31209e-11,-23303.7,45.8217], Tmin=(298.15,'K'), Tmax=(881.048,'K')), NASAPolynomial(coeffs=[2.71616,0.0462545,-2.66691e-05,8.04753e-09,-1.05884e-12,-24584.2,11.6831], Tmin=(881.048,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.699,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.278174073530344 [kcal/mol] +Sf298: 79.99028692257788 [cal/(mol-K)] +O 14.57255588 9.80190788 9.80190788 +C 15.86554281 11.75840318 11.75840318 +C 10.8673067 12.09249598 12.09249598 +C 14.58789158 11.02026822 11.02026822 +C 12.14253974 11.32458911 11.32458911 +C 13.36510951 11.8577643 11.8577643 +H 15.753583 12.25349932 12.25349932 +H 16.70247636 11.06509778 11.06509778 +H 16.06145218 12.54574082 12.54574082 +H 10.3621591 11.86021083 11.86021083 +H 10.17197481 11.79492727 11.79492727 +H 11.02305407 13.17028584 13.17028584 +H 12.06996835 10.23981209 10.23981209 +H 13.48692066 12.93592145 12.93592145 +""", +) + + +entry( + index = 660, + label = "CC(NN=O)C", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44162,0.0824926,-9.20633e-05,5.95882e-08,-1.61959e-11,-4965.62,45.4337], Tmin=(298.15,'K'), Tmax=(854.74,'K')), NASAPolynomial(coeffs=[3.65555,0.0445995,-2.55638e-05,7.72088e-09,-1.0254e-12,-6349.82,7.6404], Tmin=(854.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.0261,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.614673596252165 [kcal/mol] +Sf298: 81.71002045383268 [cal/(mol-K)] +O 14.77702902 11.37105168 11.37105168 +N 13.04275946 11.32879565 11.32879565 +N 14.37357324 11.20367185 11.20367185 +C 12.06399974 11.62358704 11.62358704 +C 10.72011038 11.00328039 11.00328039 +C 11.96468636 13.13470298 13.13470298 +H 12.45721926 11.14378589 11.14378589 +H 10.80436341 9.92376177 9.92376177 +H 10.33695254 11.44089472 11.44089472 +H 9.9836906 11.19602276 11.19602276 +H 11.57820134 13.64694094 13.64694094 +H 12.93943147 13.55431855 13.55431855 +H 11.28393782 13.33034579 13.33034579 +H 12.75166628 11.19553535 11.19553535 +""", +) + + +entry( + index = 661, + label = "CN=NN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28486,0.0609286,-8.38978e-05,6.45119e-08,-2.0107e-11,43503.4,36.0217], Tmin=(298.15,'K'), Tmax=(772.975,'K')), NASAPolynomial(coeffs=[4.71144,0.0247246,-1.3643e-05,3.92017e-09,-5.10384e-13,42421.8,4.07012], Tmin=(772.975,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(361.313,'kJ/mol'), Cp0=(0.000345716,'J/(mol*K)'), CpInf=(0.00215419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 89.23660080240708 [kcal/mol] +Sf298: 75.44545448193745 [cal/(mol-K)] +N 12.10458213 10.11332791 10.11332791 +N 13.06543645 10.82664157 10.82664157 +N 14.31371267 9.9937003 9.9937003 +N 15.26463241 10.67998039 10.67998039 +C 10.82025174 10.81261586 10.81261586 +H 10.19101993 10.22500351 10.22500351 +H 10.35042616 10.79097555 10.79097555 +H 10.92533123 11.83834836 11.83834836 +H 16.10362186 10.08959511 10.08959511 +""", +) + + +entry( + index = 662, + label = "CNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98065,0.0700731,-7.70584e-05,4.86043e-08,-1.28261e-11,-29106.7,43.0109], Tmin=(298.15,'K'), Tmax=(877.432,'K')), NASAPolynomial(coeffs=[3.07683,0.0379016,-2.20634e-05,6.82187e-09,-9.22075e-13,-30345.3,9.885], Tmin=(877.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-243.675,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.18770228572687 [kcal/mol] +Sf298: 75.9041550294187 [cal/(mol-K)] +O 12.64551351 10.77202553 10.77202553 +O 10.42852642 11.09482706 11.09482706 +N 13.27818676 11.00857017 11.00857017 +C 11.45884885 11.55611892 11.55611892 +C 14.64585139 11.46961537 11.46961537 +H 11.10490459 11.43677006 11.43677006 +H 11.70487878 12.60253311 12.60253311 +H 15.2014039 10.81307585 10.81307585 +H 15.16248414 11.51659665 11.51659665 +H 14.60947434 12.47318154 12.47318154 +H 13.32648093 10.06427636 10.06427636 +H 10.67299369 11.33649205 11.33649205 +""", +) + + +entry( + index = 663, + label = "CCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69072,0.0847444,-9.51918e-05,6.101e-08,-1.6314e-11,-45338.5,46.9569], Tmin=(298.15,'K'), Tmax=(868.385,'K')), NASAPolynomial(coeffs=[3.95053,0.0449379,-2.64276e-05,8.2154e-09,-1.11388e-12,-46839.2,6.4879], Tmin=(868.385,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-378.867,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344644,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.84217793038 [kcal/mol] +Sf298: 82.99877960748178 [cal/(mol-K)] +O 13.03476937 11.44229855 11.44229855 +O 13.97700053 12.26355532 12.26355532 +O 15.91634452 11.53876149 11.53876149 +C 11.72846678 11.97284861 11.97284861 +C 10.7527065 11.04004855 11.04004855 +C 15.06732331 12.61347003 12.61347003 +H 11.65476189 12.99830286 12.99830286 +H 11.55123905 11.98548547 11.98548547 +H 9.733692 11.39419662 11.39419662 +H 10.93687016 11.0187539 11.0187539 +H 10.83868339 10.02456016 10.02456016 +H 14.72612866 13.03309314 13.03309314 +H 15.57632154 13.37258084 13.37258084 +H 16.22915046 11.13393894 11.13393894 +""", +) + + +entry( + index = 664, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.38078,0.0366828,-4.38353e-05,2.80576e-08,-7.40101e-12,-23216.6,4.02849], Tmin=(298.15,'K'), Tmax=(857.422,'K')), NASAPolynomial(coeffs=[2.20143,0.0199714,-1.46001e-05,5.32665e-09,-7.73364e-13,-23830.9,-12.7026], Tmin=(857.422,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.316,'kJ/mol'), Cp0=(8.99417e-07,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.382466435465936 [kcal/mol] +Sf298: 10.6913064447955 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00065726 1.62446475 12.55062158 +Pt 2.83968915 1.64184964 12.64514864 +Pt 5.63001565 1.63705815 12.59442461 +Pt 1.39951591 4.09919181 12.60938329 +Pt 4.22556985 4.08641775 12.62540883 +Pt 7.0484898 4.09539743 12.5953208 +Pt 2.80285196 6.53055262 12.60802829 +Pt 5.64901154 6.51024776 12.64335221 +Pt 8.46501516 6.54312119 12.60043198 +Pt -0.04515657 0.02694791 14.91193586 +Pt 2.77055883 0.00924136 14.95294224 +Pt 5.58460633 0.03505207 14.91824913 +Pt 1.34807247 2.43872223 14.91084891 +Pt 4.18565049 2.46958825 15.05137371 +Pt 7.0861689 2.42189168 14.84720591 +Pt 2.68657529 4.95854885 14.94452681 +Pt 5.59054354 4.91267752 15.05067479 +Pt 8.40047719 4.91597342 14.91845871 +O 2.89447733 4.8260168 17.10691058 +C 3.93188166 4.20808756 17.46682416 +C 4.95087229 3.66261855 16.60373461 +H 4.05590147 4.08071186 18.55184648 +H 5.75920499 3.19647115 17.16521911 +""", +) + + +entry( + index = 665, + label = "OCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.50708,0.0875523,-8.5937e-05,4.88417e-08,-1.18368e-11,-50110.1,51.0534], Tmin=(298.15,'K'), Tmax=(930.333,'K')), NASAPolynomial(coeffs=[2.43066,0.0534243,-3.09126e-05,9.41243e-09,-1.24148e-12,-51587,13.3314], Tmin=(930.333,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-419.24,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00396405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.4411249271482 [kcal/mol] +Sf298: 84.18064633912076 [cal/(mol-K)] +O 15.34687485 12.32733463 12.32733463 +O 10.67646708 11.46770984 11.46770984 +C 14.29802217 11.17787277 11.17787277 +C 12.97691022 10.89660602 10.89660602 +C 15.03088706 12.4434688 12.4434688 +C 11.89379008 11.93220941 11.93220941 +H 14.97249274 10.32948792 10.32948792 +H 14.11929527 11.25202918 11.25202918 +H 12.59716574 9.92163474 9.92163474 +H 13.15338495 10.83511495 10.83511495 +H 15.95126794 12.54971995 12.54971995 +H 14.41581223 13.33588681 13.33588681 +H 11.74770392 12.05231723 12.05231723 +H 12.17477091 12.90831742 12.90831742 +H 15.80476919 13.13036689 13.13036689 +H 10.0120017 12.16248975 12.16248975 +""", +) + + +entry( + index = 666, + label = "ONC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77725,0.0640488,-9.31686e-05,6.98098e-08,-2.06202e-11,-57574.5,36.3256], Tmin=(298.15,'K'), Tmax=(818.155,'K')), NASAPolynomial(coeffs=[6.14643,0.0204211,-1.31832e-05,4.63533e-09,-7.05479e-13,-59034.7,-4.93511], Tmin=(818.155,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.412,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189615,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.78455078349776 [kcal/mol] +Sf298: 71.5953737641403 [cal/(mol-K)] +O 10.68051694 11.65997116 11.65997116 +O 14.02402196 10.64199765 10.64199765 +O 13.17973014 12.77211658 12.77211658 +N 11.80031017 10.90280412 10.90280412 +C 13.01647136 11.57429462 11.57429462 +H 11.77831964 9.99608289 9.99608289 +H 10.29285026 11.99117197 11.99117197 +H 14.85220304 11.13931807 11.13931807 +""", +) + + +entry( + index = 667, + label = "C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30317,0.0749676,-8.15294e-05,5.11022e-08,-1.34245e-11,-20748,44.0079], Tmin=(298.15,'K'), Tmax=(880.903,'K')), NASAPolynomial(coeffs=[3.18899,0.0409427,-2.35842e-05,7.24351e-09,-9.75707e-13,-22067.7,8.8137], Tmin=(880.903,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.334,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.40540909873389 [kcal/mol] +Sf298: 76.77968685079671 [cal/(mol-K)] +O 13.47268807 12.85893961 12.85893961 +C 13.13705194 11.63383374 11.63383374 +C 14.30217098 11.16415306 11.16415306 +C 11.86800638 11.79859141 11.79859141 +C 10.74074797 11.11903342 11.11903342 +H 12.970513 10.91242225 10.91242225 +H 14.07891684 10.19331413 10.19331413 +H 15.21187615 11.07571612 11.07571612 +H 14.48882689 11.87411411 11.87411411 +H 11.91139003 12.53419832 12.53419832 +H 10.6612981 10.3786415 10.3786415 +H 9.85779247 11.27866886 11.27866886 +H 13.6751508 13.53621067 13.53621067 +""", +) + + +entry( + index = 668, + label = "C=C(C)C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.86423,0.091661,-8.31732e-05,4.48108e-08,-1.05366e-11,-6110.51,50.791], Tmin=(298.15,'K'), Tmax=(941.202,'K')), NASAPolynomial(coeffs=[1.43645,0.0606432,-3.37545e-05,9.8173e-09,-1.24445e-12,-7485.2,16.0097], Tmin=(941.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.6341,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448173,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.820041266775487 [kcal/mol] +Sf298: 82.22746587196744 [cal/(mol-K)] +C 13.03760834 12.15155826 12.15155826 +C 13.79408903 10.84759958 10.84759958 +C 13.91108428 13.09933976 13.09933976 +C 10.68033044 13.07970283 13.07970283 +C 11.66218715 11.9681351 11.9681351 +C 11.3210303 10.91397341 10.91397341 +H 12.87423083 12.6498181 12.6498181 +H 14.04958109 10.32375549 10.32375549 +H 14.72889076 11.06539305 11.06539305 +H 13.20315153 10.17164239 10.17164239 +H 13.4102518 14.04918174 14.04918174 +H 14.85067237 13.31671096 13.31671096 +H 14.14406256 12.63625669 12.63625669 +H 9.740982 12.93249547 12.93249547 +H 11.08420244 14.05671283 14.05671283 +H 10.45866744 13.1347805 13.1347805 +H 10.33604907 10.84212206 10.84212206 +H 11.99676273 10.09158648 10.09158648 +""", +) + + +entry( + index = 669, + label = "N#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.17419,0.0167715,-4.41687e-05,5.12759e-08,-2.16065e-11,-2056.06,13.6153], Tmin=(298.15,'K'), Tmax=(673.95,'K')), NASAPolynomial(coeffs=[3.89336,-0.00205526,3.71665e-06,-2.01009e-09,3.55147e-13,-2361.53,2.02274], Tmin=(673.95,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-15.8272,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387778,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.504171057253579 [kcal/mol] +Sf298: 47.198561361320124 [cal/(mol-K)] +N 11.10881754 9.99999859 9.99999859 +N 10.00119118 10.00000141 10.00000141 +""", +) + + +entry( + index = 670, + label = "NCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58447,0.0597642,-6.20299e-05,3.74766e-08,-9.56225e-12,-24234.1,40.5033], Tmin=(298.15,'K'), Tmax=(899.768,'K')), NASAPolynomial(coeffs=[2.16818,0.0341901,-1.93951e-05,5.88689e-09,-7.84996e-13,-25269.3,13.3578], Tmin=(899.768,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-203.097,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267119,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.95689584897331 [kcal/mol] +Sf298: 70.44548461790191 [cal/(mol-K)] +O 9.84497815 12.02652849 12.02652849 +N 12.70194596 12.10812204 12.10812204 +C 11.93777965 11.46337177 11.46337177 +C 10.60472827 10.96692191 10.96692191 +H 12.46434745 10.62664436 10.62664436 +H 11.74192753 12.22050185 12.22050185 +H 10.78884324 10.17164301 10.17164301 +H 9.99412913 10.54193031 10.54193031 +H 13.13536594 11.40979747 11.40979747 +H 13.449495 12.68351752 12.68351752 +H 10.48005536 12.54639268 12.54639268 +""", +) + + +entry( + index = 671, + label = "CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13009,0.0579785,-6.61312e-05,4.34654e-08,-1.18898e-11,-20305.1,38.2267], Tmin=(298.15,'K'), Tmax=(855.56,'K')), NASAPolynomial(coeffs=[2.86879,0.0299317,-1.69581e-05,5.14864e-09,-6.93284e-13,-21331.5,10.2214], Tmin=(855.56,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-170.052,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241287,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.08823498258773 [kcal/mol] +Sf298: 69.74190838600026 [cal/(mol-K)] +O 13.8077183 10.30324977 10.30324977 +C 10.88604463 10.74764473 10.74764473 +C 11.93328451 11.62794691 11.62794691 +C 13.25092679 11.40876057 11.40876057 +H 10.19200648 10.36859432 10.36859432 +H 11.32701158 9.89367436 9.89367436 +H 10.28375049 11.30447093 11.30447093 +H 11.60411806 12.52389405 12.52389405 +H 13.9552242 12.08847664 12.08847664 +H 14.76673431 10.34737818 10.34737818 +""", +) + + +entry( + index = 672, + label = "N=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45895,0.045307,-6.85822e-05,5.49248e-08,-1.74443e-11,17027.7,31.9054], Tmin=(298.15,'K'), Tmax=(765.814,'K')), NASAPolynomial(coeffs=[4.41854,0.0146085,-8.45461e-06,2.58309e-09,-3.57821e-13,16127.5,5.11796], Tmin=(765.814,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(141.498,'kJ/mol'), Cp0=(0.000347214,'J/(mol*K)'), CpInf=(0.00137837,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.968029526087854 [kcal/mol] +Sf298: 68.55865258792886 [cal/(mol-K)] +O 10.44173792 12.57247663 12.57247663 +N 11.62630454 12.30392445 12.30392445 +N 10.98336857 9.92988893 9.92988893 +C 11.87883556 10.80012687 10.80012687 +H 12.94289561 10.57684865 10.57684865 +H 10.05488022 10.37767925 10.37767925 +""", +) + + +entry( + index = 673, + label = "NCN", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54254,0.0485696,-5.56828e-05,3.77646e-08,-1.06656e-11,443.184,34.7323], Tmin=(298.15,'K'), Tmax=(837.139,'K')), NASAPolynomial(coeffs=[2.46394,0.024649,-1.28239e-05,3.63522e-09,-4.739e-13,-395.085,11.4686], Tmin=(837.139,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(2.7316,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.8225198976083434 [kcal/mol] +Sf298: 64.70464649498746 [cal/(mol-K)] +N 12.53429697 10.90697706 10.90697706 +N 10.10560572 11.25227831 11.25227831 +C 11.38167111 11.77115785 11.77115785 +H 11.56067889 12.73243608 12.73243608 +H 11.27162318 11.96277188 11.96277188 +H 12.5607232 10.09818813 10.09818813 +H 13.40808766 11.40869999 11.40869999 +H 9.84100392 10.42203845 10.42203845 +H 10.18543431 10.97534858 10.97534858 +""", +) + + +entry( + index = 674, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66679,0.0816259,-8.81643e-05,5.48727e-08,-1.43656e-11,-60241,46.2218], Tmin=(298.15,'K'), Tmax=(880.259,'K')), NASAPolynomial(coeffs=[3.30308,0.0454087,-2.64467e-05,8.12922e-09,-1.08973e-12,-61644.1,8.78851], Tmin=(880.259,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-502.846,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00344598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.61657470205408 [kcal/mol] +Sf298: 80.48234213549803 [cal/(mol-K)] +O 13.71215812 13.46672861 13.46672861 +O 13.41282991 11.7195771 11.7195771 +C 11.94089387 11.9477047 11.9477047 +C 10.72588682 12.84801396 12.84801396 +C 11.59205588 10.46033094 10.46033094 +C 13.08270566 12.31580939 12.31580939 +H 12.27439186 12.17851785 12.17851785 +H 10.97455757 13.90442015 13.90442015 +H 10.37218001 12.67209934 12.67209934 +H 9.90924288 12.61499166 12.61499166 +H 12.45277684 9.83184838 9.83184838 +H 10.78856492 10.21794993 10.21794993 +H 11.26183772 10.20955568 10.20955568 +H 14.39433643 13.65776051 13.65776051 +""", +) + + +entry( + index = 675, + label = "CN=NOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91067,0.0791229,-9.80062e-05,6.76944e-08,-1.91604e-11,12233.9,42.9803], Tmin=(298.15,'K'), Tmax=(834.701,'K')), NASAPolynomial(coeffs=[4.92998,0.0367604,-2.18841e-05,6.90101e-09,-9.53638e-13,10758,1.92591], Tmin=(834.701,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.381,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292959,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.50632442562294 [kcal/mol] +Sf298: 80.45631136512334 [cal/(mol-K)] +O 12.8960546 12.50843975 12.50843975 +N 14.97947942 11.97215241 11.97215241 +N 13.85165855 11.5519808 11.5519808 +C 16.02790738 11.05632122 11.05632122 +C 11.59301163 12.22396054 12.22396054 +C 11.14065407 11.34738043 11.34738043 +H 15.62801677 10.15015216 10.15015216 +H 16.64336028 11.60815561 11.60815561 +H 16.65395657 10.80756867 10.80756867 +H 10.94015606 12.87645145 12.87645145 +H 11.78099203 10.70089919 10.70089919 +H 10.07211721 11.27789348 11.27789348 +""", +) + + +entry( + index = 676, + label = "C=CC=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55087,0.0655173,-7.94514e-05,5.29326e-08,-1.43855e-11,21217.8,39.5992], Tmin=(298.15,'K'), Tmax=(865.527,'K')), NASAPolynomial(coeffs=[4.03866,0.0304493,-1.86886e-05,6.13943e-09,-8.72339e-13,19903.7,4.07873], Tmin=(865.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(175.025,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241257,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.64345444337079 [kcal/mol] +Sf298: 71.15091391347933 [cal/(mol-K)] +N 15.57401834 11.87633558 11.87633558 +C 12.00663838 11.96368895 11.96368895 +C 13.16985727 11.10144313 11.10144313 +C 10.73536668 11.55538717 11.55538717 +C 14.41324226 11.48794665 11.48794665 +H 12.20904608 12.99945675 12.99945675 +H 13.03042355 10.05905913 10.05905913 +H 9.90746583 12.23970148 12.23970148 +H 10.49677209 10.52798882 10.52798882 +H 16.0248009 11.82126803 11.82126803 +""", +) + + +entry( + index = 677, + label = "NNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77883,0.0561502,-7.01504e-05,4.91745e-08,-1.40626e-11,28187.8,36.0464], Tmin=(298.15,'K'), Tmax=(831.808,'K')), NASAPolynomial(coeffs=[3.66445,0.0251688,-1.42872e-05,4.40648e-09,-6.08861e-13,27115.8,6.14728], Tmin=(831.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(233.417,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.27363816555308 [kcal/mol] +Sf298: 68.04033777175293 [cal/(mol-K)] +N 11.9920759 10.87276588 10.87276588 +N 10.75387649 11.52498688 11.52498688 +N 13.07453021 11.71211601 11.71211601 +C 14.24517822 11.24416778 11.24416778 +H 12.12884446 10.13877889 10.13877889 +H 10.91622509 12.35733943 12.35733943 +H 10.38937785 11.84189985 11.84189985 +H 15.09213275 11.89170997 11.89170997 +H 14.42932957 10.22579427 10.22579427 +""", +) + + +entry( + index = 678, + label = "C=NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50467,0.04908,-5.86134e-05,3.95874e-08,-1.10498e-11,24917.8,35.1966], Tmin=(298.15,'K'), Tmax=(841.469,'K')), NASAPolynomial(coeffs=[2.73557,0.0241724,-1.42176e-05,4.41757e-09,-6.01865e-13,24035.8,10.8194], Tmin=(841.469,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(206.274,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189621,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.48149575369865 [kcal/mol] +Sf298: 66.13011495083667 [cal/(mol-K)] +N 13.14526785 10.34343206 10.34343206 +N 12.01524338 10.36328345 10.36328345 +C 13.9388115 11.34500976 11.34500976 +C 10.90095738 10.6614376 10.6614376 +H 14.85915026 11.27190558 11.27190558 +H 13.73476172 12.25272855 12.25272855 +H 10.00574111 10.59757208 10.59757208 +H 10.81731774 10.95125268 10.95125268 +""", +) + + +entry( + index = 679, + label = "N=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86772,0.0577486,-8.8964e-05,7.09202e-08,-2.23e-11,33533,33.5496], Tmin=(298.15,'K'), Tmax=(773.293,'K')), NASAPolynomial(coeffs=[5.9248,0.0174406,-1.07766e-05,3.51414e-09,-5.08251e-13,32327.8,-2.04141], Tmin=(773.293,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(278.71,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.32400781835963 [kcal/mol] +Sf298: 73.02894900097903 [cal/(mol-K)] +O 9.75958456 9.73276425 9.73276425 +N 11.49110885 11.10626064 11.10626064 +N 12.45545092 10.13863205 10.13863205 +N 10.10436007 10.87749888 10.87749888 +N 13.65179801 10.50094696 10.50094696 +H 11.7472707 12.08017583 12.08017583 +H 13.76071923 11.52469466 11.52469466 +""", +) + + +entry( + index = 680, + label = "COCONN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28033,0.0891737,-0.000112674,7.86632e-08,-2.24379e-11,-19792.4,46.9623], Tmin=(298.15,'K'), Tmax=(829.447,'K')), NASAPolynomial(coeffs=[5.82239,0.0404508,-2.45573e-05,7.83584e-09,-1.089e-12,-21468.2,0.112193], Tmin=(829.447,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-165.956,'kJ/mol'), Cp0=(0.000349292,'J/(mol*K)'), CpInf=(0.00318898,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.68589925654492 [kcal/mol] +Sf298: 89.02149849968649 [cal/(mol-K)] +O 11.97559237 10.69526849 10.69526849 +O 14.15572343 11.50850175 11.50850175 +O 15.95401842 11.59710306 11.59710306 +N 15.10429931 10.48769835 10.48769835 +N 16.10428345 10.67888843 10.67888843 +C 13.03507346 11.43940325 11.43940325 +C 10.80775265 11.47994349 11.47994349 +H 12.75775141 12.48691055 12.48691055 +H 13.34484773 10.97408295 10.97408295 +H 10.28485935 11.76137208 11.76137208 +H 11.04035938 12.39908137 12.39908137 +H 10.15315313 10.84854511 10.84854511 +H 15.40465479 10.04791476 10.04791476 +""", +) + + +entry( + index = 681, + label = "C=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2674,0.0833797,-0.000105582,7.26419e-08,-2.02536e-11,-32108.9,45.1837], Tmin=(298.15,'K'), Tmax=(849.344,'K')), NASAPolynomial(coeffs=[5.71682,0.0363599,-2.25435e-05,7.46523e-09,-1.0697e-12,-33804.9,-1.35432], Tmin=(849.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.501,'kJ/mol'), Cp0=(0.000344937,'J/(mol*K)'), CpInf=(0.00293007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.562071643351885 [kcal/mol] +Sf298: 82.73117223988682 [cal/(mol-K)] +O 11.98116047 10.36627366 10.36627366 +O 13.25977581 10.10357295 10.10357295 +O 10.13970528 11.7171351 11.7171351 +C 11.077293 11.02150713 11.02150713 +C 14.17691122 11.02384317 11.02384317 +C 15.0365128 11.59036816 11.59036816 +H 11.6695484 11.6671909 11.6671909 +H 10.52115473 10.27438215 10.27438215 +H 14.18111327 11.17631057 11.17631057 +H 15.83952918 12.20491244 12.20491244 +H 14.97840441 11.41488921 11.41488921 +H 10.59131894 12.45531683 12.45531683 +""", +) + + +entry( + index = 682, + label = "CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11913,0.040314,-4.23015e-05,2.7334e-08,-7.61689e-12,3468.57,33.1508], Tmin=(298.15,'K'), Tmax=(830.744,'K')), NASAPolynomial(coeffs=[1.31111,0.0237993,-1.24854e-05,3.40924e-09,-4.17856e-13,2898.58,17.2375], Tmin=(830.744,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.0298,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189568,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.55342993887567 [kcal/mol] +Sf298: 62.476341431537634 [cal/(mol-K)] +N 13.18332282 11.48428013 11.48428013 +C 10.81300066 10.96121336 10.96121336 +C 11.95124464 11.79940533 11.79940533 +H 10.34673541 11.44606517 11.44606517 +H 10.03413864 10.86818581 10.86818581 +H 11.14458786 9.96351098 9.96351098 +H 11.68279168 12.8101453 12.8101453 +H 13.34051302 10.52495622 10.52495622 +""", +) + + +entry( + index = 683, + label = "CN=NCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73365,0.0756152,-9.00398e-05,6.115e-08,-1.72598e-11,4291.03,42.7713], Tmin=(298.15,'K'), Tmax=(830.705,'K')), NASAPolynomial(coeffs=[4.04885,0.0381414,-2.23746e-05,6.84725e-09,-9.17588e-13,2998.02,6.66867], Tmin=(830.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.3925,'kJ/mol'), Cp0=(0.000344716,'J/(mol*K)'), CpInf=(0.0029297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.633216760306995 [kcal/mol] +Sf298: 80.56357651157663 [cal/(mol-K)] +O 15.62560123 10.54932719 10.54932719 +N 13.23888263 12.27229174 12.27229174 +N 12.05082397 12.57836969 12.57836969 +C 13.69251905 10.82348263 10.82348263 +C 11.06711062 11.57689272 11.57689272 +C 15.17101252 10.83036959 10.83036959 +H 13.16852716 10.16193384 10.16193384 +H 13.48913652 10.51551512 10.51551512 +H 11.06190608 10.6813523 10.6813523 +H 10.0880367 12.0484159 12.0484159 +H 11.30976635 11.28345424 11.28345424 +H 15.8263192 11.20330795 11.20330795 +""", +) + + +entry( + index = 684, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41785,0.0404962,-5.52989e-05,4.00169e-08,-1.17003e-11,7508.02,3.67992], Tmin=(298.15,'K'), Tmax=(803.026,'K')), NASAPolynomial(coeffs=[3.16686,0.0176595,-1.26421e-05,4.60422e-09,-6.75727e-13,6771.68,-17.433], Tmin=(803.026,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(62.2446,'kJ/mol'), Cp0=(0.000473208,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.83006505063887 [kcal/mol] +Sf298: 11.018549400880362 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03234218 1.6289399 12.61376918 +Pt 2.83575029 1.63739107 12.64525549 +Pt 5.64890219 1.63529599 12.62423464 +Pt 1.40015156 4.07238833 12.59246224 +Pt 4.24043584 4.07461905 12.62427048 +Pt 7.06066364 4.07654319 12.61490804 +Pt 2.81457089 6.52901272 12.58788762 +Pt 5.6413194 6.51356861 12.61387912 +Pt 8.47383264 6.53239936 12.59227787 +Pt -0.03850656 -0.02222703 14.93121029 +Pt 2.77401398 -0.04673289 14.93555678 +Pt 5.6327305 -0.04271483 14.90527091 +Pt 1.3465956 2.42584034 14.93542268 +Pt 4.07265131 2.35113026 15.03912312 +Pt 7.11431306 2.40769985 15.02722823 +Pt 2.77953206 4.89956814 14.9053152 +Pt 5.64210013 4.95826022 15.0269826 +Pt 8.49622722 4.90541169 14.91908552 +C 4.38634357 2.53243959 18.23284929 +C 4.77892062 2.75922812 16.98603451 +C 5.6888111 3.28410341 16.09799971 +H 4.99033926 2.88237978 19.06396774 +H 3.46984018 2.00254016 18.45517904 +""", +) + + +entry( + index = 685, + label = "CC(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73476,0.0807699,-0.000104581,7.50973e-08,-2.19159e-11,-37997,41.7177], Tmin=(298.15,'K'), Tmax=(817.421,'K')), NASAPolynomial(coeffs=[5.66266,0.0347845,-2.01963e-05,6.27613e-09,-8.67717e-13,-39533.3,-1.72493], Tmin=(817.421,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-317.055,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00292995,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.15222520000451 [kcal/mol] +Sf298: 80.45307086512253 [cal/(mol-K)] +O 11.85875669 13.43627405 13.43627405 +O 14.26444805 10.06498362 10.06498362 +C 11.85244581 12.65615513 12.65615513 +C 10.98831792 11.4344703 11.4344703 +C 13.25758143 12.3220639 12.3220639 +C 13.80671072 11.13625794 11.13625794 +H 11.38381165 13.25445763 13.25445763 +H 10.86520143 10.83228763 10.83228763 +H 10.0052938 11.75428224 11.75428224 +H 11.43688774 10.81666771 10.81666771 +H 13.8560086 13.08291557 13.08291557 +H 12.4570932 14.18538744 14.18538744 +""", +) + + +entry( + index = 686, + label = "O=CCN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22877,0.0573066,-7.93128e-05,5.98425e-08,-1.82326e-11,-12168.1,35.3998], Tmin=(298.15,'K'), Tmax=(787.656,'K')), NASAPolynomial(coeffs=[4.56544,0.0228026,-1.36026e-05,4.22481e-09,-5.79363e-13,-13238.4,4.24348], Tmin=(787.656,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.606,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189579,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.61672868863468 [kcal/mol] +Sf298: 73.02971177939907 [cal/(mol-K)] +O 13.29947719 12.6248257 12.6248257 +O 9.81968342 11.24856121 11.24856121 +N 10.96890776 11.01786644 11.01786644 +C 11.89178227 10.84171222 10.84171222 +C 13.02771899 11.84864181 11.84864181 +H 12.3189418 9.84222991 9.84222991 +H 11.35222138 10.93142644 10.93142644 +H 13.58971236 11.83458979 11.83458979 +""", +) + + +entry( + index = 687, + label = "C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.13434,0.0441969,-6.98683e-05,5.90741e-08,-1.97333e-11,3364.76,28.4739], Tmin=(298.15,'K'), Tmax=(734.579,'K')), NASAPolynomial(coeffs=[4.55104,0.0132383,-6.65133e-06,1.7016e-09,-2.07611e-13,2529.48,2.79893], Tmin=(734.579,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.1331,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.902726861999572 [kcal/mol] +Sf298: 64.70750998497537 [cal/(mol-K)] +O 14.28735626 11.07605874 11.07605874 +C 10.65087049 10.85704613 10.85704613 +C 11.90944507 10.461779 10.461779 +C 13.12774609 10.912105 10.912105 +H 10.36443514 11.90389734 11.90389734 +H 9.83622646 10.13985234 10.13985234 +""", +) + + +entry( + index = 688, + label = "C=CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.45765,0.0837904,-7.65102e-05,4.06817e-08,-9.37136e-12,-18724.6,50.2838], Tmin=(298.15,'K'), Tmax=(958.18,'K')), NASAPolynomial(coeffs=[1.43016,0.0550387,-3.15035e-05,9.36989e-09,-1.20233e-12,-20044.6,17.3479], Tmin=(958.18,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.365,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0039632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.238763114453015 [kcal/mol] +Sf298: 81.68168628031974 [cal/(mol-K)] +O 13.85720723 12.09932931 12.09932931 +C 15.28164899 12.00650019 12.00650019 +C 13.23609063 10.8779431 10.8779431 +C 15.82731706 13.38148867 13.38148867 +C 11.74200666 10.99186681 10.99186681 +C 11.061241 12.08018738 12.08018738 +H 15.6989283 11.64888015 11.64888015 +H 15.55454798 11.27481312 11.27481312 +H 15.57109041 14.10167711 14.10167711 +H 15.41426241 13.73498445 13.73498445 +H 16.91574051 13.34258524 13.34258524 +H 13.56141114 10.58492965 10.58492965 +H 13.55583472 10.06474841 10.06474841 +H 11.21866274 10.08385161 10.08385161 +H 11.5675197 12.99196426 12.99196426 +H 9.97871659 12.08585786 12.08585786 +""", +) + + +entry( + index = 689, + label = "COCONO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99645,0.0813174,-9.78877e-05,6.72963e-08,-1.91535e-11,-31655.9,44.272], Tmin=(298.15,'K'), Tmax=(827.904,'K')), NASAPolynomial(coeffs=[4.56455,0.0399555,-2.29487e-05,6.95243e-09,-9.31772e-13,-33073.5,4.58684], Tmin=(827.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.564,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318903,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.56854628995896 [kcal/mol] +Sf298: 83.35507815692773 [cal/(mol-K)] +O 12.21496276 11.78474186 11.78474186 +O 14.32269919 11.05317934 11.05317934 +O 16.04050541 11.27988644 11.27988644 +N 15.29554461 10.32924149 10.32924149 +C 13.08774736 11.06716206 11.06716206 +C 10.88206543 11.79584542 11.79584542 +H 13.23320136 11.56936446 11.56936446 +H 12.74362724 10.03327432 10.03327432 +H 10.28295164 12.35139854 12.35139854 +H 10.82775357 12.29244776 12.29244776 +H 10.48327033 10.77771987 10.77771987 +H 15.93848379 10.05919442 10.05919442 +H 16.36205473 11.96507474 11.96507474 +""", +) + + +entry( + index = 690, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86748,0.0507382,-5.42485e-05,3.25747e-08,-8.22474e-12,-8218.93,10.4422], Tmin=(298.15,'K'), Tmax=(889.268,'K')), NASAPolynomial(coeffs=[1.72161,0.0300958,-1.94288e-05,6.47075e-09,-8.86027e-13,-9035.11,-11.1589], Tmin=(889.268,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-69.5369,'kJ/mol'), Cp0=(0.000163514,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.384883284527218 [kcal/mol] +Sf298: 14.08587494428593 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01340646 1.6426696 12.62957308 +Pt 2.85212906 1.64323999 12.6180173 +Pt 5.6715377 1.6447317 12.62804008 +Pt 1.42348217 4.0834359 12.5873676 +Pt 4.26256232 4.08210116 12.62420133 +Pt 7.07895704 4.08484217 12.6216618 +Pt 2.8407478 6.54310461 12.58972685 +Pt 5.66692242 6.51662973 12.63276706 +Pt 8.49771174 6.54385282 12.59022804 +Pt 0.02220488 0.00856116 14.93448587 +Pt 2.84683864 0.00384468 14.93031534 +Pt 5.69219928 0.00805563 14.90839781 +Pt 1.42762432 2.45935804 14.92547536 +Pt 4.20527862 2.43019683 15.04688495 +Pt 7.1155958 2.49237648 15.06762935 +Pt 2.84937132 4.92756994 14.89662617 +Pt 5.70390286 4.90427156 15.07634374 +Pt 8.55880029 4.94218517 14.90177445 +C 3.95264001 3.4971657 17.94145578 +C 4.92172708 2.78540409 17.00759697 +C 6.12865141 3.51387612 16.56536539 +H 3.07550059 2.87754965 18.13628889 +H 4.4551786 3.69290858 18.89976707 +H 3.61900548 4.45450479 17.5348808 +H 5.17020965 1.7888575 17.3891613 +H 6.80115672 3.9452514 17.31538461 +""", +) + + +entry( + index = 691, + label = "CNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82089,0.0775254,-6.86738e-05,3.7139e-08,-8.91923e-12,-6394.45,46.6096], Tmin=(298.15,'K'), Tmax=(918.362,'K')), NASAPolynomial(coeffs=[0.826375,0.0529298,-2.85031e-05,7.97957e-09,-9.81817e-13,-7431.76,19.8454], Tmin=(918.362,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-55.4283,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039643,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.788083029267808 [kcal/mol] +Sf298: 78.51038069002082 [cal/(mol-K)] +N 13.15679171 11.25446026 11.25446026 +C 11.98587025 11.45192236 11.45192236 +C 10.79280399 10.72324841 10.72324841 +C 11.64133173 12.92444863 12.92444863 +C 14.44142545 11.69508856 11.69508856 +H 12.23230483 10.96022915 10.96022915 +H 10.53050859 11.17909094 11.17909094 +H 11.03383628 9.67478272 9.67478272 +H 9.9130582 10.78399564 10.78399564 +H 12.47774924 13.45036267 13.45036267 +H 10.78899193 12.99885542 12.99885542 +H 11.38144726 13.45046332 13.45046332 +H 14.64806014 11.14586279 11.14586279 +H 15.22920706 11.45247571 11.45247571 +H 14.51390794 12.77017912 12.77017912 +H 12.98811457 11.70175292 11.70175292 +""", +) + + +entry( + index = 692, + label = "CC=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.64361,0.0877859,-0.00010669,7.12796e-08,-1.94868e-11,-70663.4,46.9823], Tmin=(298.15,'K'), Tmax=(858.764,'K')), NASAPolynomial(coeffs=[5.30856,0.041429,-2.57162e-05,8.41762e-09,-1.18627e-12,-72372.7,0.484406], Tmin=(858.764,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-589.289,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.0031882,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.03593306264636 [kcal/mol] +Sf298: 84.53686035117377 [cal/(mol-K)] +O 14.29515269 10.65311626 10.65311626 +O 16.4675634 10.74138655 10.74138655 +O 15.24388378 12.09958064 12.09958064 +C 10.53489494 10.82486103 10.82486103 +C 11.96008671 10.49609796 10.49609796 +C 12.99418598 11.03092324 11.03092324 +C 15.31821313 11.25763784 11.25763784 +H 9.99489448 9.93277182 9.93277182 +H 10.00741097 11.20416838 11.20416838 +H 10.46461181 11.57544386 11.57544386 +H 12.15033086 9.77862543 9.77862543 +H 12.93986825 11.7551897 11.7551897 +H 17.1897741 11.18544937 11.18544937 +""", +) + + +entry( + index = 693, + label = "CC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93081,0.04992,-6.6951e-05,5.14673e-08,-1.61344e-11,-14776,32.8634], Tmin=(298.15,'K'), Tmax=(769.39,'K')), NASAPolynomial(coeffs=[3.59423,0.0211938,-1.09424e-05,2.9332e-09,-3.62977e-13,-15626.2,7.6571], Tmin=(769.39,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.233,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189599,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.088750744323576 [kcal/mol] +Sf298: 67.94059973192317 [cal/(mol-K)] +O 14.27836357 10.34872704 10.34872704 +C 10.81090134 10.81589623 10.81589623 +C 12.17431875 11.46548841 11.46548841 +C 13.28489922 10.87710005 10.87710005 +H 10.87550422 9.81280754 9.81280754 +H 10.35876928 10.73579658 10.73579658 +H 10.13709791 11.40170372 11.40170372 +H 12.28151794 12.47395997 12.47395997 +""", +) + + +entry( + index = 694, + label = "C=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.644576,0.0344615,-3.83508e-05,2.38943e-08,-6.24562e-12,-13298.7,10.2431], Tmin=(298.15,'K'), Tmax=(859.775,'K')), NASAPolynomial(coeffs=[2.41223,0.0202399,-1.35387e-05,4.65482e-09,-6.51176e-13,-13824.4,-4.04229], Tmin=(859.775,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.121,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.352798371976405 [kcal/mol] +Sf298: 30.475946320245992 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00643252 1.66361687 12.65678776 +Pt 2.84159242 1.64066095 12.56655836 +Pt 5.70429452 1.65791732 12.59096818 +Pt 1.46414714 4.10183148 12.58142681 +Pt 4.28787265 4.11108207 12.5909482 +Pt 7.11929521 4.11030761 12.59153003 +Pt 2.87071925 6.56126858 12.59894653 +Pt 5.69078005 6.5296075 12.65681222 +Pt 8.5312624 6.57287859 12.5814696 +Pt 0.10546023 0.06093127 14.96348038 +Pt 2.94608215 0.07398732 14.93852182 +Pt 5.77330611 0.06378217 14.92451461 +Pt 1.53708761 2.51444581 14.9384988 +Pt 4.29256686 2.47834188 14.84299383 +Pt 7.232359 2.50439858 14.9664456 +Pt 2.94185503 4.96796537 14.92449993 +Pt 5.7850181 5.01122438 14.96643472 +Pt 8.65881891 4.99915124 14.86462047 +O 6.58197766 3.8001694 16.69091386 +C 5.8532483 3.37926374 17.75101593 +C 6.26479126 3.61667958 19.00801332 +H 4.92736813 2.84495799 17.53421871 +H 5.67275267 3.27492183 19.84601005 +H 7.18711148 4.14915802 19.20514955 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 695, + label = "CCCOCC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.9691,0.0876799,-7.26392e-05,3.52746e-08,-7.56084e-12,-29989.9,52.435], Tmin=(298.15,'K'), Tmax=(1003.21,'K')), NASAPolynomial(coeffs=[0.462701,0.0620268,-3.42705e-05,9.76917e-09,-1.20284e-12,-31280,21.3868], Tmin=(1003.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-252.42,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448076,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.53669108228931 [kcal/mol] +Sf298: 82.72361851583534 [cal/(mol-K)] +O 13.40667733 11.44124006 11.44124006 +C 11.89511827 11.79524901 11.79524901 +C 12.82727968 10.86487507 10.86487507 +C 14.33172198 12.51694413 12.51694413 +C 10.73225456 12.33377952 12.33377952 +C 15.61710862 12.10797945 12.10797945 +H 12.46103896 12.62391518 12.62391518 +H 11.51031346 11.21654632 11.21654632 +H 13.84878158 13.34415404 13.34415404 +H 14.56230587 12.87226835 12.87226835 +H 12.25664028 10.01046513 10.01046513 +H 13.60835204 10.47189183 10.47189183 +H 15.43919211 11.81777718 11.81777718 +H 16.10005203 11.27453948 11.27453948 +H 16.31018793 12.95301046 12.95301046 +H 10.1371903 11.51302941 11.51302941 +H 10.06988567 12.95729064 12.95729064 +H 11.09084825 12.9314933 12.9314933 +""", +) + + +entry( + index = 696, + label = "CC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46977,0.0765888,-9.58102e-05,6.84061e-08,-2.01334e-11,-46866.7,41.5008], Tmin=(298.15,'K'), Tmax=(806.366,'K')), NASAPolynomial(coeffs=[4.70464,0.0360392,-2.03795e-05,6.04296e-09,-7.98666e-13,-48185,3.8234], Tmin=(806.366,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-390.693,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293029,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.86095444801637 [kcal/mol] +Sf298: 81.209771030536 [cal/(mol-K)] +O 13.3762144 10.73984096 10.73984096 +O 11.89039626 11.80888911 11.80888911 +C 14.51771771 11.81250763 11.81250763 +C 10.72804885 10.99511409 10.99511409 +C 13.31969033 11.26768728 11.26768728 +C 11.93721194 11.39972246 11.39972246 +H 14.60950565 11.33732513 11.33732513 +H 15.4144311 11.64789795 11.64789795 +H 14.37807788 12.87983063 12.87983063 +H 9.83027545 11.10823048 11.10823048 +H 10.83235384 9.96554119 9.96554119 +H 10.66116996 11.61142603 11.61142603 +""", +) + + +entry( + index = 697, + label = "C=C(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.85874,0.0893768,-0.000108904,7.21835e-08,-1.9493e-11,-70801,46.9461], Tmin=(298.15,'K'), Tmax=(869.273,'K')), NASAPolynomial(coeffs=[5.55954,0.0414386,-2.61861e-05,8.74788e-09,-1.24993e-12,-72612.4,-1.85698], Tmin=(869.273,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-590.582,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318846,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.33171119217494 [kcal/mol] +Sf298: 82.79183085901593 [cal/(mol-K)] +O 12.88042521 12.65872948 12.65872948 +O 15.06130803 12.68949232 12.68949232 +O 14.03481565 11.30547003 11.30547003 +C 11.31044463 10.77033413 10.77033413 +C 11.61807699 12.16151942 12.16151942 +C 10.82627191 13.00676458 13.00676458 +C 13.98647621 12.12493458 12.12493458 +H 10.29251124 10.50258403 10.50258403 +H 12.00017277 10.05174627 10.05174627 +H 11.40338325 10.69679503 10.69679503 +H 9.82814282 12.70377703 12.70377703 +H 11.15287738 14.00543518 14.00543518 +H 15.842387 12.31103598 12.31103598 +""", +) + + +entry( + index = 698, + label = "OC=C=N", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.91249,0.0527979,-7.96496e-05,6.30618e-08,-1.96743e-11,34.4987,32.2961], Tmin=(298.15,'K'), Tmax=(781.778,'K')), NASAPolynomial(coeffs=[5.28492,0.0159718,-8.99074e-06,2.80652e-09,-4.05553e-13,-1090.85,-0.655318], Tmin=(781.778,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.0251689,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163764,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.427141856953911 [kcal/mol] +Sf298: 67.79378951920161 [cal/(mol-K)] +O 9.86541066 11.61079706 11.61079706 +N 13.37529347 11.30421431 11.30421431 +C 10.87404774 10.84441912 10.84441912 +C 12.15559738 11.14790382 11.14790382 +H 10.4993372 9.96964268 9.96964268 +H 10.26524952 12.28752527 12.28752527 +H 13.82698568 11.85369087 11.85369087 +""", +) + + +entry( + index = 699, + label = "CC=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.70067,0.0901594,-8.06338e-05,4.32428e-08,-1.02099e-11,-6755.17,51.1499], Tmin=(298.15,'K'), Tmax=(933.298,'K')), NASAPolynomial(coeffs=[1.13269,0.0608723,-3.3563e-05,9.61927e-09,-1.2032e-12,-8030.68,18.6546], Tmin=(933.298,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-58.8855,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448086,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.098078745380164 [kcal/mol] +Sf298: 84.10085698201482 [cal/(mol-K)] +C 11.72191885 12.0769344 12.0769344 +C 10.93192818 13.07701864 13.07701864 +C 10.90738982 10.78741265 10.78741265 +C 15.57878787 11.68526107 11.68526107 +C 13.05904201 11.7665231 11.7665231 +C 14.24648794 11.99940948 11.99940948 +H 11.90030228 12.53819343 12.53819343 +H 9.96032615 13.29798659 13.29798659 +H 10.75381792 12.66927318 12.66927318 +H 11.47826067 14.01599258 14.01599258 +H 11.44441481 10.08874069 10.08874069 +H 10.7166688 10.28724327 10.28724327 +H 9.94198552 11.01076254 11.01076254 +H 16.15833533 11.01049467 11.01049467 +H 15.46820022 11.21638048 11.21638048 +H 16.18158825 12.5915463 12.5915463 +H 13.02739252 11.30893141 11.30893141 +H 14.2713071 12.45594628 12.45594628 +""", +) + + +entry( + index = 700, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.984844,0.0188746,-1.7165e-05,8.0207e-09,-1.53341e-12,-54079.1,3.36203], Tmin=(298.15,'K'), Tmax=(1126.76,'K')), NASAPolynomial(coeffs=[2.87524,0.0121646,-8.23356e-06,2.73702e-09,-3.6126e-13,-54505.1,-5.98389], Tmin=(1126.76,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-449.569,'kJ/mol'), Cp0=(8.31452,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.4885838982167 [kcal/mol] +Sf298: 27.62808402177574 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00171562 1.63171131 12.60913032 +Pt 2.81054124 1.64656106 12.63123349 +Pt 5.6867739 1.64658716 12.63162542 +Pt 1.41854896 4.07306499 12.60565011 +Pt 4.24842379 4.08143817 12.59556833 +Pt 7.07834451 4.07331869 12.60636653 +Pt 2.82727336 6.53048237 12.58095258 +Pt 5.66953246 6.53068336 12.58170813 +Pt 8.49497443 6.55259087 12.57050529 +Pt 0.0029117 -0.04457946 14.88487669 +Pt 2.84294562 -0.02711743 14.92162188 +Pt 5.65843331 -0.02657463 14.92191983 +Pt 1.44340168 2.43725749 14.97520552 +Pt 4.25233702 2.44118156 14.92658325 +Pt 7.06293156 2.43755415 14.97802976 +Pt 2.84528924 4.90611303 14.91669432 +Pt 5.65586556 4.9057489 14.91711082 +Pt 8.49766979 4.9394842 14.87428056 +O 7.35645531 2.5051291 17.12830755 +O 9.658705 2.51069679 17.12364526 +C 8.50863951 2.52596177 17.65696144 +H 8.51158655 2.55789253 18.75614798 + + The two lowest frequencies, 0.0 and 91.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 701, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.23971,0.0278353,-2.40873e-05,1.2633e-08,-3.02791e-12,-5538.6,0.64211], Tmin=(298.15,'K'), Tmax=(833.61,'K')), NASAPolynomial(coeffs=[0.924805,0.0222472,-1.40318e-05,4.59093e-09,-6.15996e-13,-5732.75,-4.76403], Tmin=(833.61,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.7124,'kJ/mol'), Cp0=(0.00434733,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.06780514276197 [kcal/mol] +Sf298: 13.1301053679674 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02414069 1.61312029 12.55470102 +Pt 2.85737929 1.65222901 12.69285886 +Pt 5.63400344 1.64260781 12.5964446 +Pt 1.38112012 4.08307927 12.57926645 +Pt 4.22253573 4.09192023 12.60793068 +Pt 7.04977201 4.0946157 12.5967401 +Pt 2.81025661 6.55862379 12.57949097 +Pt 5.65166194 6.49422338 12.69193463 +Pt 8.46807181 6.54500104 12.6023536 +Pt -0.07629626 0.03596022 14.94566758 +Pt 2.76554139 0.02207617 14.97497554 +Pt 5.58619582 0.03297078 14.92530782 +Pt 1.33265481 2.47598009 14.94525271 +Pt 4.12953034 2.48732536 15.05836779 +Pt 7.09685749 2.42542457 14.81693214 +Pt 2.69094746 4.96992789 14.85743532 +Pt 5.56055236 4.96187727 15.05620268 +Pt 8.41401182 4.92995655 14.92539163 +N 4.99750145 3.63749237 16.59962444 +C 4.20580863 4.10457977 17.75698853 +H 4.80596877 4.80435112 18.34601308 +H 3.30016448 4.60704645 17.41970861 +H 3.93049416 3.24626866 18.3778028 +H 5.82670044 3.15810727 16.94639076 +""", +) + + +entry( + index = 702, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.648532,0.014433,-1.59315e-05,1.01361e-08,-2.78275e-12,-28001.8,4.27427], Tmin=(298.15,'K'), Tmax=(799.899,'K')), NASAPolynomial(coeffs=[1.66091,0.00937051,-6.43819e-06,2.22409e-09,-3.09942e-13,-28163.8,-0.38384], Tmin=(799.899,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.781,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.23004610618489 [kcal/mol] +Sf298: 23.144184791166744 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01997223 1.64422744 12.63085819 +Pt 2.82745049 1.6330874 12.58455279 +Pt 5.67703096 1.64378547 12.63268194 +Pt 1.41191131 4.0866684 12.59586987 +Pt 4.24500281 4.08740316 12.59603034 +Pt 7.07477678 4.06520185 12.63686848 +Pt 2.82774316 6.54103235 12.59633993 +Pt 5.65966207 6.53810622 12.58814751 +Pt 8.49127761 6.53815506 12.58841488 +Pt -0.00020473 -0.00684567 14.91688291 +Pt 2.82493022 0.00144621 14.91726731 +Pt 5.65070127 -0.00567266 14.92242766 +Pt 1.41757579 2.45175943 14.91464245 +Pt 4.23348848 2.45225013 14.91290492 +Pt 7.07407075 2.45590961 15.17054817 +Pt 2.82575397 4.90493421 14.91781813 +Pt 5.65341239 4.91261104 14.92338798 +Pt 8.49136121 4.91412259 14.91991566 +O 8.05051739 2.42998358 17.8667252 +C 7.07613358 2.4513506 17.16902447 +H 6.04392072 2.47279992 17.56972561 + + The two lowest frequencies, 26.7 and 86.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 703, + label = "CC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.74426,0.0570565,-8.50852e-05,6.9449e-08,-2.26473e-11,-10196.4,32.9893], Tmin=(298.15,'K'), Tmax=(747.516,'K')), NASAPolynomial(coeffs=[5.21844,0.0197979,-1.03188e-05,2.76762e-09,-3.45836e-13,-11237.3,1.42463], Tmin=(747.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.811,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00189579,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.501375579542398 [kcal/mol] +Sf298: 73.21858496656428 [cal/(mol-K)] +O 11.8648634 9.96572925 9.96572925 +N 14.45806051 11.50502088 11.50502088 +C 10.95521805 11.87555302 11.87555302 +C 12.03240024 10.93119451 10.93119451 +C 13.39424924 11.2499361 11.2499361 +H 10.96955908 11.95535529 11.95535529 +H 9.98494753 11.52820899 11.52820899 +H 11.15980343 12.87662722 12.87662722 +""", +) + + +entry( + index = 704, + label = "NOON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.91772,0.060175,-9.40397e-05,7.73785e-08,-2.49693e-11,4962.35,33.0118], Tmin=(298.15,'K'), Tmax=(761.429,'K')), NASAPolynomial(coeffs=[6.36941,0.0166398,-8.27485e-06,2.28625e-09,-3.13901e-13,3700.36,-4.70993], Tmin=(761.429,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(41.1828,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.666521683928568 [kcal/mol] +Sf298: 72.48599956066106 [cal/(mol-K)] +O 12.80704686 10.04703659 10.04703659 +O 11.55915227 11.0748224 11.0748224 +N 14.01198925 10.51394263 10.51394263 +N 10.35930726 10.57832189 10.57832189 +H 14.31201573 10.41992641 10.41992641 +H 14.18430328 11.44236411 11.44236411 +H 10.21542289 9.65727099 9.65727099 +H 10.03503098 10.64052779 10.64052779 +""", +) + + +entry( + index = 705, + label = "N=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22356,0.0600236,-6.77765e-05,4.37831e-08,-1.18398e-11,-12717.9,40.5745], Tmin=(298.15,'K'), Tmax=(857.627,'K')), NASAPolynomial(coeffs=[2.75425,0.0321427,-1.90122e-05,5.87649e-09,-7.89909e-13,-13743.2,12.6532], Tmin=(857.627,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-107,'kJ/mol'), Cp0=(0.000344788,'J/(mol*K)'), CpInf=(0.00241248,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.913323483329187 [kcal/mol] +Sf298: 74.42097841797187 [cal/(mol-K)] +O 9.54699131 11.76151126 11.76151126 +N 13.44007944 11.7681042 11.7681042 +C 11.53860221 10.72088454 10.72088454 +C 12.83803157 11.48758249 11.48758249 +C 10.35996785 11.69259941 11.69259941 +H 11.46238433 10.06064568 10.06064568 +H 11.48047924 10.14819588 10.14819588 +H 13.18693341 11.81284034 11.81284034 +H 10.30299634 12.36159968 12.36159968 +H 14.28300958 12.31888589 12.31888589 +""", +) + + +entry( + index = 706, + label = "CC(=C)N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56465,0.065084,-7.26981e-05,4.6646e-08,-1.25333e-11,24996.2,40.4977], Tmin=(298.15,'K'), Tmax=(863.358,'K')), NASAPolynomial(coeffs=[2.92843,0.034999,-2.04248e-05,6.27893e-09,-8.43476e-13,23875.1,10.1268], Tmin=(863.358,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(206.403,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.20109917598474 [kcal/mol] +Sf298: 73.01679970010248 [cal/(mol-K)] +N 13.0936713 12.73438938 12.73438938 +N 13.43782242 13.78391722 13.78391722 +C 12.34560698 10.44238274 10.44238274 +C 12.04458927 11.91006159 11.91006159 +C 10.87445348 12.45380089 12.45380089 +H 13.20348966 10.19962772 10.19962772 +H 11.48879084 9.85738057 9.85738057 +H 12.60539074 10.14566564 10.14566564 +H 10.70487158 13.52139962 13.52139962 +H 10.04149881 11.8370875 11.8370875 +H 12.90388948 13.90330047 13.90330047 +""", +) + + +entry( + index = 707, + label = "NC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.41183,0.0400431,-7.63363e-05,7.28752e-08,-2.65015e-11,11995.5,24.6645], Tmin=(298.15,'K'), Tmax=(690.636,'K')), NASAPolynomial(coeffs=[5.65294,0.00491734,-4.62874e-08,-7.67227e-10,1.56037e-13,11157.8,-2.34962], Tmin=(690.636,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.381,'kJ/mol'), Cp0=(0.000344809,'J/(mol*K)'), CpInf=(0.00112074,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.04953656618381 [kcal/mol] +Sf298: 62.50210965063521 [cal/(mol-K)] +N 10.65407681 10.51566043 10.51566043 +N 13.13141446 10.77778262 10.77778262 +C 11.97204822 10.65512962 10.65512962 +H 10.260107 10.0183297 10.0183297 +H 10.03653848 10.88981392 10.88981392 +""", +) + + +entry( + index = 708, + label = "NCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29319,0.0470923,-5.89566e-05,4.20415e-08,-1.22256e-11,-24059.3,33.4705], Tmin=(298.15,'K'), Tmax=(822.819,'K')), NASAPolynomial(coeffs=[3.10759,0.0208364,-1.10903e-05,3.25781e-09,-4.4138e-13,-24948.1,8.46832], Tmin=(822.819,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.803,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189603,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.893827802681635 [kcal/mol] +Sf298: 63.92538278345755 [cal/(mol-K)] +O 10.32937362 11.49992143 11.49992143 +N 12.64360612 11.4968636 11.4968636 +C 11.39346847 10.79454398 10.79454398 +H 11.55413893 9.90660368 9.90660368 +H 11.05713148 10.48884598 10.48884598 +H 12.56737933 12.29442284 12.29442284 +H 12.98323166 11.82536804 11.82536804 +H 10.0142672 12.21044963 12.21044963 +""", +) + + +entry( + index = 709, + label = "CNNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38611,0.0584355,-5.49416e-05,3.20484e-08,-8.26242e-12,11891.2,40.3346], Tmin=(298.15,'K'), Tmax=(872.553,'K')), NASAPolynomial(coeffs=[1.00735,0.0382948,-2.03179e-05,5.59444e-09,-6.82935e-13,11124.5,19.7376], Tmin=(872.553,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(97.4007,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.935995741366348 [kcal/mol] +Sf298: 72.10431638821802 [cal/(mol-K)] +N 12.00395525 10.7395568 10.7395568 +N 12.8237063 11.82655157 11.82655157 +C 10.59161217 11.11513649 11.11513649 +C 14.22738002 11.57895271 11.57895271 +H 10.425293 11.94397377 11.94397377 +H 9.99768948 10.25727394 10.25727394 +H 10.24586706 11.42383087 11.42383087 +H 14.60452229 10.61104996 10.61104996 +H 14.8263565 12.37464816 12.37464816 +H 14.3542746 11.60418972 11.60418972 +H 12.15221631 9.9134016 9.9134016 +H 12.72723305 11.92901157 11.92901157 +""", +) + + +entry( + index = 710, + label = "CC(O)CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.53448,0.0818343,-8.92997e-05,5.64656e-08,-1.50471e-11,-46876.8,45.53], Tmin=(298.15,'K'), Tmax=(866.559,'K')), NASAPolynomial(coeffs=[3.34904,0.045442,-2.63013e-05,7.9962e-09,-1.06289e-12,-48243,8.62627], Tmin=(866.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-391.601,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.97653521326248 [kcal/mol] +Sf298: 80.65408588532456 [cal/(mol-K)] +O 11.60154837 10.18276059 10.18276059 +O 13.56106064 11.85948758 11.85948758 +C 11.46702721 11.60146653 11.60146653 +C 12.88682085 12.13447377 12.13447377 +C 10.66141157 12.29455777 12.29455777 +C 13.84154082 12.08137181 12.08137181 +H 10.94579146 11.75362907 11.75362907 +H 13.36917467 11.59651357 11.59651357 +H 12.85221865 13.18419035 13.18419035 +H 11.09557302 12.1089126 12.1089126 +H 9.62943424 11.93097656 11.93097656 +H 10.62725643 13.37352247 13.37352247 +H 14.89755076 12.29470186 12.29470186 +H 10.73992647 9.83401947 9.83401947 +""", +) + + +entry( + index = 711, + label = "OCCC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.94931,0.0633105,-7.96607e-05,5.67254e-08,-1.65607e-11,-14707.5,38.2725], Tmin=(298.15,'K'), Tmax=(814.588,'K')), NASAPolynomial(coeffs=[4.05238,0.0289308,-1.63565e-05,4.91939e-09,-6.62097e-13,-15848.3,5.92887], Tmin=(814.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.196,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241243,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.57674995338639 [kcal/mol] +Sf298: 74.05754649040766 [cal/(mol-K)] +O 10.50583006 12.89423906 12.89423906 +N 14.30435762 12.4548981 12.4548981 +C 12.12653538 11.01630579 11.01630579 +C 10.88968303 11.65564354 11.65564354 +C 13.33894306 11.82097767 11.82097767 +H 11.9293248 10.84134712 10.84134712 +H 12.30896421 10.03648969 10.03648969 +H 10.07227637 10.92495365 10.92495365 +H 11.11056054 11.88166358 11.88166358 +H 10.14854935 12.72569718 12.72569718 +""", +) + + +entry( + index = 712, + label = "C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78076,0.0591031,-5.31215e-05,2.85024e-08,-6.69761e-12,-506.382,41.441], Tmin=(298.15,'K'), Tmax=(940.699,'K')), NASAPolynomial(coeffs=[0.845978,0.0394304,-2.17537e-05,6.27331e-09,-7.90269e-13,-1376.9,19.4023], Tmin=(940.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.03412,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293025,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.1440312002103357 [kcal/mol] +Sf298: 70.33505065066431 [cal/(mol-K)] +C 13.26502931 11.89631129 11.89631129 +C 14.41720487 11.110465 11.110465 +C 11.96868896 11.7201302 11.7201302 +C 10.87327592 11.1441386 11.1441386 +H 13.53018887 12.96123237 12.96123237 +H 13.14286535 11.58624722 11.58624722 +H 14.20316445 10.03913145 10.03913145 +H 15.35462575 11.27391847 11.27391847 +H 14.56603325 11.42063712 11.42063712 +H 11.95504068 12.07690782 12.07690782 +H 10.84118665 10.77633785 10.77633785 +H 9.96950448 11.03162107 11.03162107 +""", +) + + +entry( + index = 713, + label = "CC=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33736,0.0611625,-6.78597e-05,4.41941e-08,-1.20688e-11,1923.62,38.9125], Tmin=(298.15,'K'), Tmax=(855.416,'K')), NASAPolynomial(coeffs=[2.75079,0.0326937,-1.79383e-05,5.2878e-09,-6.98132e-13,882.043,10.4915], Tmin=(855.416,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.6658,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267169,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.215337372556022 [kcal/mol] +Sf298: 70.50335387448999 [cal/(mol-K)] +N 13.70555821 11.86214771 11.86214771 +C 10.71310954 12.53385048 12.53385048 +C 11.40422158 11.21374253 11.21374253 +C 12.70409818 10.95228465 10.95228465 +H 10.04541559 12.52144545 12.52144545 +H 11.41064868 13.3637063 13.3637063 +H 10.09118824 12.78060605 12.78060605 +H 10.78914998 10.38485144 10.38485144 +H 13.08005902 9.95130976 9.95130976 +H 14.49359688 11.45116853 11.45116853 +H 13.39434163 12.70324232 12.70324232 +""", +) + + +entry( + index = 714, + label = "O=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97157,0.0675848,-9.77175e-05,7.21372e-08,-2.1035e-11,-96314.9,38.2829], Tmin=(298.15,'K'), Tmax=(824.533,'K')), NASAPolynomial(coeffs=[6.36316,0.0223018,-1.53417e-05,5.53603e-09,-8.423e-13,-97854.3,-4.95112], Tmin=(824.533,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-801.596,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00189645,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -188.64385360204403 [kcal/mol] +Sf298: 75.01685688810208 [cal/(mol-K)] +O 14.19409569 10.26847791 10.26847791 +O 11.01326288 10.76029559 10.76029559 +O 13.67007447 11.0513143 11.0513143 +O 11.67284007 11.06208071 11.06208071 +C 13.3525642 10.73407547 10.73407547 +C 11.92483995 10.86019392 10.86019392 +H 15.08265211 10.23955457 10.23955457 +H 10.1370658 10.87529477 10.87529477 +""", +) + + +entry( + index = 715, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.50423,0.0382812,-4.78408e-05,3.65349e-08,-1.16757e-11,-23463,30.5374], Tmin=(298.15,'K'), Tmax=(750.398,'K')), NASAPolynomial(coeffs=[2.12524,0.0189374,-9.17996e-06,2.19348e-09,-2.36479e-13,-24007.8,14.0689], Tmin=(750.398,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.406,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.84524514971781 [kcal/mol] +Sf298: 62.697265416254325 [cal/(mol-K)] +O 12.86147274 11.50147162 11.50147162 +C 10.50383175 11.04929531 11.04929531 +C 11.96579054 10.91488705 10.91488705 +H 10.08818939 10.06250523 10.06250523 +H 9.97322593 11.41853329 11.41853329 +H 10.34991446 11.72548522 11.72548522 +H 12.19939664 10.22562966 10.22562966 +""", +) + + +entry( + index = 716, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.29566,0.013891,-2.85748e-06,-4.09067e-09,2.13626e-12,-21115.3,2.60742], Tmin=(298.15,'K'), Tmax=(840.524,'K')), NASAPolynomial(coeffs=[0.663718,0.0176833,-1.1026e-05,3.49931e-09,-4.51714e-13,-21036.8,5.38146], Tmin=(840.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.212,'kJ/mol'), Cp0=(8.32382,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.03156114861618 [kcal/mol] +Sf298: 27.760651038421724 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01449403 1.63634386 12.62730767 +Pt 2.82934018 1.62964393 12.58180388 +Pt 5.67339624 1.64024503 12.62660734 +Pt 1.41166045 4.08386181 12.59506524 +Pt 4.24185412 4.08597587 12.59349524 +Pt 7.07265149 4.0681396 12.6354277 +Pt 2.82854119 6.53437843 12.59296621 +Pt 5.66166497 6.5360515 12.58378295 +Pt 8.48942571 6.53599796 12.58198633 +Pt 0.0031652 -0.02254437 14.91016558 +Pt 2.82403279 -0.0048246 14.92050712 +Pt 5.64629216 -0.0198548 14.90460102 +Pt 1.42821144 2.4452491 14.90710669 +Pt 4.21901536 2.44904309 14.9059405 +Pt 7.06585681 2.45036045 15.04184643 +Pt 2.82125248 4.89884441 14.92617768 +Pt 5.6434829 4.91715163 14.91458927 +Pt 8.49479504 4.91904119 14.91183179 +O 7.26425962 2.46994654 17.04463635 +C 6.22666519 1.94134143 17.84651825 +H 6.58299324 2.01714256 18.88203488 +H 5.29246493 2.51260424 17.75069919 +H 6.01986801 0.88346709 17.62465669 + + The two lowest frequencies, 0.0 and 66.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 717, + label = "CCCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.40316,0.0977324,-8.69585e-05,4.53357e-08,-1.03137e-11,-34177.9,55.2704], Tmin=(298.15,'K'), Tmax=(963.724,'K')), NASAPolynomial(coeffs=[1.30178,0.0657526,-3.71834e-05,1.09034e-08,-1.38159e-12,-35663,18.3832], Tmin=(963.724,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-287.337,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00473845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.44331329459928 [kcal/mol] +Sf298: 88.29902644378367 [cal/(mol-K)] +O 14.34332404 9.89360565 9.89360565 +C 11.89121313 11.97244208 11.97244208 +C 12.99811867 11.73348413 11.73348413 +C 15.29534646 12.04784647 12.04784647 +C 10.63013727 12.59245683 12.59245683 +C 16.32610345 12.36260725 12.36260725 +C 14.224144 11.10783327 11.10783327 +H 11.6478263 11.01571611 11.01571611 +H 12.27338422 12.62548163 12.62548163 +H 13.25990402 12.68629346 12.68629346 +H 12.62913095 11.05020098 11.05020098 +H 14.8390432 12.97671628 12.97671628 +H 15.79032122 11.55545046 11.55545046 +H 9.86217134 12.73547525 12.73547525 +H 10.84479112 13.56694842 13.56694842 +H 10.21216306 11.95232465 11.95232465 +H 17.09664924 13.03560298 13.03560298 +H 16.80948561 11.44506185 11.44506185 +H 15.85735696 12.84174572 12.84174572 +""", +) + + +entry( + index = 718, + label = "CC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27513,0.0719905,-9.60038e-05,6.92084e-08,-2.0131e-11,-71666.8,40.1353], Tmin=(298.15,'K'), Tmax=(820.381,'K')), NASAPolynomial(coeffs=[5.46014,0.0293961,-1.81174e-05,5.9108e-09,-8.4049e-13,-73100,-0.277185], Tmin=(820.381,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-596.827,'kJ/mol'), Cp0=(0.000344744,'J/(mol*K)'), CpInf=(0.00241286,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.43472099237022 [kcal/mol] +Sf298: 77.97369328033969 [cal/(mol-K)] +O 14.49091015 11.38938393 11.38938393 +O 12.12085102 11.59307946 11.59307946 +O 13.41280156 10.80046418 10.80046418 +C 10.82074622 10.89614443 10.89614443 +C 12.08190775 11.23866169 11.23866169 +C 13.39299513 11.11123917 11.11123917 +H 10.7328383 11.51628793 11.51628793 +H 10.86423103 9.86070804 9.86070804 +H 9.96487931 11.04311061 11.04311061 +H 15.26201982 11.29274784 11.29274784 +""", +) + + +entry( + index = 719, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.676889,0.0251694,-2.01861e-05,9.06552e-09,-1.78852e-12,-35439,4.86495], Tmin=(298.15,'K'), Tmax=(972.776,'K')), NASAPolynomial(coeffs=[1.76076,0.0207126,-1.33139e-05,4.3558e-09,-5.78146e-13,-35649.9,-0.334172], Tmin=(972.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-294.452,'kJ/mol'), Cp0=(8.31549,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.12300977348305 [kcal/mol] +Sf298: 30.606721346645624 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00147093 1.62233007 12.62843934 +Pt 2.84832869 1.61361859 12.58979297 +Pt 5.69720897 1.62263354 12.63943524 +Pt 1.42747166 4.06515616 12.59495104 +Pt 4.26300111 4.06181742 12.59715387 +Pt 7.09527339 4.03986478 12.63937523 +Pt 2.84550471 6.51790704 12.59527359 +Pt 5.67732704 6.51432385 12.5877567 +Pt 8.50688512 6.51408709 12.58552693 +Pt 0.0392528 -0.05442151 14.91092421 +Pt 2.86222145 -0.04509675 14.91817412 +Pt 5.67588822 -0.05581665 14.91494165 +Pt 1.46147194 2.41112739 14.9124632 +Pt 4.27344198 2.40565862 14.92968574 +Pt 7.11449984 2.38713532 15.19143093 +Pt 2.86186925 4.85744375 14.91719199 +Pt 5.69454204 4.85860347 14.91692192 +Pt 8.5243598 4.86409476 14.92722541 +O 7.84323137 1.15201476 17.62533949 +C 6.65020744 3.17310486 18.09498918 +C 7.27240334 2.12300361 17.18875728 +H 5.86244566 2.68078465 18.67250675 +H 7.4252404 3.51620501 18.78514181 +H 6.23520702 4.01203317 17.54427984 + + The two lowest frequencies, 0.0 and 82.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 720, + label = "CN=NN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.14232,0.0609776,-0.000101373,9.03127e-08,-3.16381e-11,24859.6,30.6399], Tmin=(298.15,'K'), Tmax=(705.176,'K')), NASAPolynomial(coeffs=[6.64856,0.0167818,-7.35572e-06,1.42348e-09,-1.22633e-13,23760.9,-4.22463], Tmin=(705.176,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(207.238,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.652360233522984 [kcal/mol] +Sf298: 76.57981748999123 [cal/(mol-K)] +O 14.46813526 11.01858247 11.01858247 +N 12.02676313 10.68103434 10.68103434 +N 12.63383472 10.18123159 10.18123159 +N 14.50916739 10.46705034 10.46705034 +C 10.53661536 10.67332466 10.67332466 +H 10.20942446 11.71163242 11.71163242 +H 10.19412572 10.15265895 10.15265895 +H 10.16132873 10.19389657 10.19389657 +""", +) + + +entry( + index = 721, + label = "NCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.74201,0.0625156,-6.31117e-05,3.78548e-08,-9.68347e-12,-199.695,41.3509], Tmin=(298.15,'K'), Tmax=(895.389,'K')), NASAPolynomial(coeffs=[1.98052,0.036949,-2.02776e-05,5.95976e-09,-7.77344e-13,-1224.38,14.3758], Tmin=(895.389,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.33258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.9362633000046323 [kcal/mol] +Sf298: 71.88619685730201 [cal/(mol-K)] +N 10.72006349 11.94240621 11.94240621 +N 13.59370801 11.98403585 11.98403585 +C 11.54372375 10.72099164 10.72099164 +C 12.97453545 11.06242037 11.06242037 +H 11.10485809 10.07409717 10.07409717 +H 11.57328523 10.15433743 10.15433743 +H 12.96225724 11.46262933 11.46262933 +H 13.56303623 10.14044515 10.14044515 +H 10.92162213 12.42443177 12.42443177 +H 9.73614343 11.6981208 11.6981208 +H 13.27908472 12.93202612 12.93202612 +H 14.60127799 11.99520712 11.99520712 +""", +) + + +entry( + index = 722, + label = "CC(C=N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09285,0.0693532,-7.41964e-05,4.54165e-08,-1.16638e-11,-20176.1,42.7968], Tmin=(298.15,'K'), Tmax=(895.531,'K')), NASAPolynomial(coeffs=[2.7919,0.0385984,-2.26772e-05,7.05965e-09,-9.54796e-13,-21409.1,10.3423], Tmin=(895.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-169.55,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292911,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.532007616532105 [kcal/mol] +Sf298: 73.98347076661832 [cal/(mol-K)] +O 13.02579192 12.71818475 12.71818475 +N 10.97310928 12.05127202 12.05127202 +C 13.00836648 11.37928054 11.37928054 +C 14.32114887 11.06450971 11.06450971 +C 11.81318642 11.11690713 11.11690713 +H 12.92115592 10.69426375 10.69426375 +H 15.1587073 11.2698135 11.2698135 +H 14.42218552 11.69655128 11.69655128 +H 14.36562215 10.01481837 10.01481837 +H 11.73512566 10.10650122 10.10650122 +H 12.21059324 13.13271949 13.13271949 +H 10.20865369 11.7630777 11.7630777 +""", +) + + +entry( + index = 723, + label = "NCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98384,0.0649403,-8.36974e-05,6.03535e-08,-1.77188e-11,-10391,38.3407], Tmin=(298.15,'K'), Tmax=(813.396,'K')), NASAPolynomial(coeffs=[4.48289,0.0282229,-1.59889e-05,4.86122e-09,-6.63685e-13,-11605.8,3.85985], Tmin=(813.396,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-87.289,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241346,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.933311600096065 [kcal/mol] +Sf298: 74.47007824956583 [cal/(mol-K)] +O 14.84529011 10.33200004 10.33200004 +N 10.55653829 10.5702207 10.5702207 +C 11.54440216 11.44959422 11.44959422 +C 12.77377389 11.65154804 11.65154804 +C 13.86944962 10.95024115 10.95024115 +H 11.82397308 10.97401916 10.97401916 +H 11.14755744 12.44454845 12.44454845 +H 12.76023821 12.34094871 12.34094871 +H 10.28988939 10.95998911 10.95998911 +H 9.70848273 10.52661216 10.52661216 +""", +) + + +entry( + index = 724, + label = "C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58664,0.0577006,-8.00635e-05,5.91519e-08,-1.74167e-11,-10910.8,35.3598], Tmin=(298.15,'K'), Tmax=(818.014,'K')), NASAPolynomial(coeffs=[4.9392,0.0208992,-1.25788e-05,4.15172e-09,-6.07262e-13,-12142,0.563876], Tmin=(818.014,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.4402,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189596,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.310531704379994 [kcal/mol] +Sf298: 69.05677321495887 [cal/(mol-K)] +O 12.93930358 11.44053808 11.44053808 +O 14.21797397 11.99439646 11.99439646 +C 11.9213163 11.79672744 11.79672744 +C 10.86509224 10.996004 10.996004 +H 12.02740299 12.77772267 12.77772267 +H 10.82467742 10.02357325 10.02357325 +H 10.00258083 11.34214782 11.34214782 +H 14.59654805 11.18144908 11.18144908 +""", +) + + +entry( + index = 725, + label = "CC=CN=C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83164,0.0665661,-6.90165e-05,4.1959e-08,-1.08757e-11,11092.2,42.3841], Tmin=(298.15,'K'), Tmax=(881.245,'K')), NASAPolynomial(coeffs=[2.19519,0.0392092,-2.24498e-05,6.7299e-09,-8.81223e-13,10030.1,14.0703], Tmin=(881.245,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.587,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292976,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.591446121029875 [kcal/mol] +Sf298: 74.86967822674343 [cal/(mol-K)] +N 11.99593394 11.98819009 11.98819009 +C 14.64156606 12.18962957 12.18962957 +C 13.58370499 11.16340968 11.16340968 +C 12.39394962 11.07913439 11.07913439 +C 10.83755104 11.84568661 11.84568661 +H 14.34472812 12.8893549 12.8893549 +H 14.85664882 12.74916818 12.74916818 +H 15.58019905 11.70770777 11.70770777 +H 13.79646108 10.41128304 10.41128304 +H 11.69886652 10.27726946 10.27726946 +H 10.51112953 12.54577366 12.54577366 +H 10.14176672 11.04397858 11.04397858 +""", +) + + +entry( + index = 726, + label = "CCCCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24403,0.0812028,-7.17426e-05,3.73843e-08,-8.55844e-12,-29488.3,49.7453], Tmin=(298.15,'K'), Tmax=(953.961,'K')), NASAPolynomial(coeffs=[0.895306,0.0554573,-3.12558e-05,9.08713e-09,-1.14187e-12,-30659.5,20.4166], Tmin=(953.961,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-247.738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396382,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.65901217773977 [kcal/mol] +Sf298: 81.86367717161937 [cal/(mol-K)] +O 14.67980928 12.26382987 12.26382987 +C 12.77325584 10.82563946 10.82563946 +C 11.87393917 12.063428 12.063428 +C 14.22878408 11.07733409 11.07733409 +C 10.42697624 11.77971317 11.77971317 +C 15.04756087 11.89843936 11.89843936 +H 11.89226811 12.41827863 12.41827863 +H 12.27902667 12.87048028 12.87048028 +H 12.74859017 10.46097232 10.46097232 +H 12.36932249 10.02436437 10.02436437 +H 14.3036264 11.56397122 11.56397122 +H 14.7774791 10.13118977 10.13118977 +H 10.37017621 11.47215698 11.47215698 +H 9.79965444 12.66527371 12.66527371 +H 9.99363998 10.97883874 10.97883874 +H 16.07120321 12.15027775 12.15027775 +""", +) + + +entry( + index = 727, + label = "[O-]N=[NH2+]", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.05495,0.0380331,-6.18341e-05,5.1943e-08,-1.70207e-11,1919.61,27.8434], Tmin=(298.15,'K'), Tmax=(751.527,'K')), NASAPolynomial(coeffs=[4.31528,0.00944958,-4.78213e-06,1.33233e-09,-1.84458e-13,1112.45,3.46917], Tmin=(751.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.0451,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112015,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.649511960750036 [kcal/mol] +Sf298: 61.29770022265414 [cal/(mol-K)] +O 12.94528736 10.94777252 10.94777252 +N 10.80660778 10.65957274 10.65957274 +N 12.03607975 10.12275843 10.12275843 +H 10.03338808 10.01717977 10.01717977 +H 10.68427302 11.66843774 11.66843774 +""", +) + + +entry( + index = 728, + label = "CCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.01099,0.0900871,-7.82442e-05,3.99019e-08,-8.90273e-12,-33269.3,53.4601], Tmin=(298.15,'K'), Tmax=(978.778,'K')), NASAPolynomial(coeffs=[1.00636,0.0614031,-3.42761e-05,9.94803e-09,-1.2503e-12,-34642.7,19.7574], Tmin=(978.778,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.643,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0044804,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.947208875672416 [kcal/mol] +Sf298: 85.29306138796471 [cal/(mol-K)] +O 9.96802026 11.16421836 11.16421836 +C 12.94458101 12.06934143 12.06934143 +C 12.35440294 10.88938327 10.88938327 +C 14.40979436 11.889683 11.889683 +C 10.90601216 11.10625349 11.10625349 +C 15.40241863 11.83837733 11.83837733 +H 14.68282089 12.7180544 12.7180544 +H 14.49996751 10.97706104 10.97706104 +H 12.86047312 12.98092605 12.98092605 +H 12.34634193 12.23989857 12.23989857 +H 12.40817059 9.97702147 9.97702147 +H 12.94395609 10.70792496 10.70792496 +H 10.57083392 10.2650037 10.2650037 +H 10.83187484 12.01470218 12.01470218 +H 16.43076159 11.78939106 11.78939106 +H 15.24149437 10.96665147 10.96665147 +H 15.31502648 12.73134308 12.73134308 +H 10.14351503 11.96436697 11.96436697 +""", +) + + +entry( + index = 729, + label = "OCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25656,0.083373,-0.000105745,7.28438e-08,-2.03302e-11,-64790.8,44.8617], Tmin=(298.15,'K'), Tmax=(848.677,'K')), NASAPolynomial(coeffs=[5.73776,0.0362696,-2.24957e-05,7.45103e-09,-1.06792e-12,-66487.2,-1.71574], Tmin=(848.677,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-540.224,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00292907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.50408793274993 [kcal/mol] +Sf298: 82.19879225074727 [cal/(mol-K)] +O 12.92090908 11.05171858 11.05171858 +O 11.87066018 11.41846269 11.41846269 +O 14.64728357 12.32016794 12.32016794 +O 10.17455598 11.82603998 11.82603998 +C 14.14067961 11.04081892 11.04081892 +C 10.62173326 11.03427536 11.03427536 +H 14.02861621 10.42428522 10.42428522 +H 14.8372867 10.5881319 10.5881319 +H 10.6562746 10.00961548 10.00961548 +H 9.97207033 11.11465195 11.11465195 +H 14.12852999 12.68314633 12.68314633 +H 10.1323723 12.74692148 12.74692148 +""", +) + + +entry( + index = 730, + label = "COC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79502,0.0503804,-5.47114e-05,3.46079e-08,-9.23767e-12,-18221.6,37.1123], Tmin=(298.15,'K'), Tmax=(865.646,'K')), NASAPolynomial(coeffs=[2.03091,0.0280791,-1.60649e-05,4.8427e-09,-6.40852e-13,-19057,14.5266], Tmin=(865.646,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-152.642,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215444,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.25195164762293 [kcal/mol] +Sf298: 67.68412472239172 [cal/(mol-K)] +O 12.03790377 10.27969135 10.27969135 +N 13.30673392 11.7947804 11.7947804 +C 10.85166883 11.01971165 11.01971165 +C 13.21163127 10.76117719 10.76117719 +H 10.90419601 12.0387708 12.0387708 +H 10.75941052 11.05222917 11.05222917 +H 10.02351188 10.47570745 10.47570745 +H 14.02531797 10.12881969 10.12881969 +H 14.2805862 11.97945596 11.97945596 +""", +) + + +entry( + index = 731, + label = "CC(O)=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34915,0.0735877,-9.71922e-05,7.09077e-08,-2.09039e-11,-40881.6,39.2595], Tmin=(298.15,'K'), Tmax=(813.583,'K')), NASAPolynomial(coeffs=[5.48487,0.0301507,-1.70995e-05,5.27151e-09,-7.32999e-13,-42318.9,-1.53609], Tmin=(813.583,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-340.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267184,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.17581311220893 [kcal/mol] +Sf298: 76.26299737319286 [cal/(mol-K)] +O 10.97258296 12.85484119 12.85484119 +O 13.71228921 10.48959861 10.48959861 +C 10.64913773 10.78142415 10.78142415 +C 11.62441482 11.71979611 11.71979611 +C 12.94873526 11.55715683 11.55715683 +H 11.11434977 9.849962 9.849962 +H 9.85664034 10.52838076 10.52838076 +H 10.17354009 11.24423899 11.24423899 +H 13.5749007 12.29347591 12.29347591 +H 11.62219907 13.45820944 13.45820944 +H 13.15051398 9.86479723 9.86479723 +""", +) + + +entry( + index = 732, + label = "[O-]N=[NH+]C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20866,0.0877039,-0.000110127,7.68783e-08,-2.19698e-11,-22234.7,45.3354], Tmin=(298.15,'K'), Tmax=(827.773,'K')), NASAPolynomial(coeffs=[5.61385,0.0402399,-2.41197e-05,7.61127e-09,-1.05047e-12,-23860.9,-0.196105], Tmin=(827.773,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.24,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00318849,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.588406040366735 [kcal/mol] +Sf298: 85.92483160915472 [cal/(mol-K)] +O 13.18739106 12.17252482 12.17252482 +O 15.89333523 12.22470616 12.22470616 +N 14.145918 11.42335189 11.42335189 +N 15.53329537 11.70279285 11.70279285 +C 11.74852472 11.06328037 11.06328037 +C 10.57472124 11.29655134 11.29655134 +C 13.06343816 11.62304852 11.62304852 +H 11.55765302 11.5196943 11.5196943 +H 11.89150138 9.992215 9.992215 +H 9.66149261 10.8759298 10.8759298 +H 10.75785257 10.82675985 10.82675985 +H 10.42047546 12.36163201 12.36163201 +H 13.96224153 10.97547021 10.97547021 +""", +) + + +entry( + index = 733, + label = "CN=NCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24158,0.0672666,-8.11585e-05,5.63271e-08,-1.6207e-11,-2986.81,40.3419], Tmin=(298.15,'K'), Tmax=(820.357,'K')), NASAPolynomial(coeffs=[3.76681,0.0330956,-1.86803e-05,5.556e-09,-7.35434e-13,-4136.74,7.91793], Tmin=(820.357,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.9038,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267067,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.136829433579236 [kcal/mol] +Sf298: 77.0659638364736 [cal/(mol-K)] +O 14.51047277 10.22358371 10.22358371 +N 12.7451007 11.38188806 11.38188806 +N 12.01389615 10.56484997 10.56484997 +C 14.17382751 11.26038462 11.26038462 +C 10.5928827 10.73813946 10.73813946 +H 14.64589159 11.11213006 11.11213006 +H 14.4784096 12.24827756 12.24827756 +H 10.22676725 9.78329305 9.78329305 +H 10.42088467 11.53980117 11.53980117 +H 10.05962822 10.93588089 10.93588089 +H 15.47378884 10.18730039 10.18730039 +""", +) + + +entry( + index = 734, + label = "C=CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.59584,0.0869978,-8.37618e-05,4.65299e-08,-1.1034e-11,-21134.5,51.6174], Tmin=(298.15,'K'), Tmax=(945.849,'K')), NASAPolynomial(coeffs=[2.23171,0.053895,-3.12646e-05,9.52797e-09,-1.25391e-12,-22615.2,14.2898], Tmin=(945.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.428,'kJ/mol'), Cp0=(0.000344764,'J/(mol*K)'), CpInf=(0.00396364,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.93238489965889 [kcal/mol] +Sf298: 84.12283273752465 [cal/(mol-K)] +O 16.02995266 12.41105394 12.41105394 +C 13.79451429 11.40305839 11.40305839 +C 12.53693505 10.82721402 10.82721402 +C 14.82552019 11.97717075 11.97717075 +C 11.662743 11.86090865 11.86090865 +C 10.42795983 12.17219157 12.17219157 +H 13.48807239 12.18016987 12.18016987 +H 14.27747181 10.60950589 10.60950589 +H 11.94806258 10.2824838 10.2824838 +H 12.85934102 10.09076886 10.09076886 +H 14.40065898 12.80263418 12.80263418 +H 15.15040991 11.20478014 11.20478014 +H 12.08839614 12.39132544 12.39132544 +H 9.84275964 12.93553493 12.93553493 +H 9.9589382 11.66601966 11.66601966 +H 15.80787419 13.15464084 13.15464084 +""", +) + + +entry( + index = 735, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36721,0.0332574,-4.61341e-05,3.47077e-08,-1.04835e-11,-50148.9,29.5593], Tmin=(298.15,'K'), Tmax=(797.166,'K')), NASAPolynomial(coeffs=[2.73602,0.0126682,-7.39208e-06,2.30781e-09,-3.22493e-13,-50803.1,10.6937], Tmin=(797.166,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.274,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112027,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.21386886185842 [kcal/mol] +Sf298: 59.45297143001211 [cal/(mol-K)] +O 11.97474194 10.13580363 10.13580363 +O 10.60633256 11.93525082 11.93525082 +C 10.79145501 10.74254854 10.74254854 +H 10.03518921 9.97524302 9.97524302 +H 12.63021202 10.83510431 10.83510431 +""", +) + + +entry( + index = 736, + label = "[O-]N=[NH+]CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21817,0.0694472,-8.92308e-05,6.30005e-08,-1.81441e-11,-14783.9,40.3478], Tmin=(298.15,'K'), Tmax=(822.447,'K')), NASAPolynomial(coeffs=[4.69295,0.0309691,-1.90495e-05,6.10912e-09,-8.49866e-13,-16085.1,3.72809], Tmin=(822.447,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.902,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241289,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.490918118621437 [kcal/mol] +Sf298: 78.03126103468722 [cal/(mol-K)] +O 10.72783411 13.00010383 13.00010383 +O 15.11668673 12.43081381 12.43081381 +N 13.11832225 11.60539394 11.60539394 +N 14.26682093 11.72110798 11.72110798 +C 11.99460873 10.9414586 10.9414586 +C 10.78899693 11.84285252 11.84285252 +H 12.32172281 10.54540918 10.54540918 +H 11.65982791 10.07952264 10.07952264 +H 13.00507607 12.20857035 12.20857035 +H 9.93221909 11.33776653 11.33776653 +""", +) + + +entry( + index = 737, + label = "O=NC#N", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.210753,0.0388468,-7.84943e-05,7.64942e-08,-2.84201e-11,27073.7,22.8648], Tmin=(298.15,'K'), Tmax=(672.326,'K')), NASAPolynomial(coeffs=[6.02472,0.00425501,-1.31442e-06,-3.95096e-11,3.97553e-14,26292,-2.87576], Tmin=(672.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(226.188,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861787,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.25071549395852 [kcal/mol] +Sf298: 65.13114368596345 [cal/(mol-K)] +O 10.01648991 10.04530444 10.04530444 +N 10.90982923 10.87355901 10.87355901 +N 13.40355392 10.28751618 10.28751618 +C 12.2378742 10.37801777 10.37801777 +""", +) + + +entry( + index = 738, + label = "C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91073,0.0735049,-9.41867e-05,6.39058e-08,-1.74431e-11,-65707.3,42.266], Tmin=(298.15,'K'), Tmax=(866.063,'K')), NASAPolynomial(coeffs=[5.31256,0.0309035,-2.03974e-05,7.10169e-09,-1.04484e-12,-67304.8,-0.904205], Tmin=(866.063,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-547.805,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.82098049495823 [kcal/mol] +Sf298: 75.98660428306631 [cal/(mol-K)] +O 13.05505652 10.3238425 10.3238425 +O 15.20881928 10.43981968 10.43981968 +O 13.94694671 12.00136882 12.00136882 +C 11.70185336 10.65237353 10.65237353 +C 14.04369011 11.0331897 11.0331897 +C 11.127908 11.67806996 11.67806996 +H 11.14348645 9.89478401 9.89478401 +H 10.04873342 11.7335595 11.7335595 +H 11.66823825 12.4413703 12.4413703 +H 15.91656914 10.94499189 10.94499189 +""", +) + + +entry( + index = 739, + label = "C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16242,0.0714694,-9.34077e-05,6.85855e-08,-2.04745e-11,-5747.74,38.7629], Tmin=(298.15,'K'), Tmax=(802.986,'K')), NASAPolynomial(coeffs=[5.07452,0.0304407,-1.67704e-05,4.96303e-09,-6.67808e-13,-7070.66,0.83117], Tmin=(802.986,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.6652,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267173,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.376327061272692 [kcal/mol] +Sf298: 76.43060050423014 [cal/(mol-K)] +O 11.2493192 12.5625821 12.5625821 +C 10.59479406 10.90019786 10.90019786 +C 11.67461281 11.60717444 11.60717444 +C 14.22606164 11.09840775 11.09840775 +C 12.95705311 11.36830884 11.36830884 +H 9.99900562 11.61734933 11.61734933 +H 11.02186831 10.17587129 10.17587129 +H 9.91933804 10.37145333 10.37145333 +H 14.84749687 11.63076777 11.63076777 +H 14.72408183 10.3317291 10.3317291 +H 10.28544682 12.61242612 12.61242612 +""", +) + + +entry( + index = 740, + label = "CN=NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20504,0.068542,-8.57405e-05,6.11184e-08,-1.78834e-11,32953.4,39.2396], Tmin=(298.15,'K'), Tmax=(813.506,'K')), NASAPolynomial(coeffs=[4.32474,0.0315178,-1.74719e-05,5.17184e-09,-6.9017e-13,31728.3,4.46695], Tmin=(813.506,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(272.993,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.35488611983742 [kcal/mol] +Sf298: 75.71748943429472 [cal/(mol-K)] +N 11.79481399 11.01006437 11.01006437 +N 10.61645901 11.75858002 11.75858002 +N 13.98336008 11.16278899 11.16278899 +N 12.92026686 11.7386654 11.7386654 +C 15.18015978 11.89529579 11.89529579 +H 14.94632493 12.80296729 12.80296729 +H 15.75694507 12.14302067 12.14302067 +H 15.79587287 11.22645192 11.22645192 +H 11.95947858 10.31684617 10.31684617 +H 10.20183853 11.97657682 11.97657682 +H 10.84474398 12.63967397 12.63967397 +""", +) + + +entry( + index = 741, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43867,0.037228,-5.24234e-05,3.76353e-08,-1.07842e-11,-26641.9,4.24493], Tmin=(298.15,'K'), Tmax=(821.725,'K')), NASAPolynomial(coeffs=[3.18052,0.014743,-1.13796e-05,4.33697e-09,-6.53729e-13,-27401.1,-17.1331], Tmin=(821.725,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-221.787,'kJ/mol'), Cp0=(0.00100884,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.29171573114228 [kcal/mol] +Sf298: 10.185723959327417 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00665768 1.64888039 12.63026906 +Pt 2.81424944 1.64440828 12.60333695 +Pt 5.67827016 1.65076715 12.63650607 +Pt 1.39992711 4.08518392 12.63026859 +Pt 4.23235266 4.08938735 12.58935684 +Pt 7.07437979 4.08869357 12.62196219 +Pt 2.81979106 6.54510922 12.59190351 +Pt 5.65279519 6.54961809 12.58936206 +Pt 8.48762522 6.51675417 12.63650113 +Pt -0.04474064 0.01011439 14.91789117 +Pt 2.79661954 0.02331577 14.92832286 +Pt 5.62562838 0.02128149 14.9283975 +Pt 1.44541809 2.43473688 15.05028617 +Pt 4.20939071 2.47024853 14.92831092 +Pt 7.01576518 2.48259671 15.06393032 +Pt 2.80010159 4.93754631 14.91789319 +Pt 5.58433079 4.94901276 14.89779149 +Pt 8.43597544 4.94251469 15.06402126 +O 9.71326769 2.5650615 17.9507607 +C 7.96959838 3.57180244 16.54269926 +C 9.19616399 2.86370425 16.9102673 +H 7.34328048 3.93334098 17.36204641 +""", +) + + +entry( + index = 742, + label = "O=C(O)OOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.27083,0.087617,-0.000119342,8.46289e-08,-2.39199e-11,-91777.7,45.0868], Tmin=(298.15,'K'), Tmax=(844.008,'K')), NASAPolynomial(coeffs=[7.27368,0.0329045,-2.21057e-05,7.82391e-09,-1.16995e-12,-93726.4,-8.65089], Tmin=(844.008,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-764.488,'kJ/mol'), Cp0=(0.000344723,'J/(mol*K)'), CpInf=(0.00267192,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -178.9621689445351 [kcal/mol] +Sf298: 83.99077329870437 [cal/(mol-K)] +O 11.93765048 11.23753103 11.23753103 +O 13.01677188 11.915218 11.915218 +O 10.13347457 11.9647182 11.9647182 +O 15.05260782 11.79145897 11.79145897 +O 14.1445288 9.88943645 9.88943645 +C 10.91858434 10.88697305 10.88697305 +C 14.08073778 11.0494814 11.0494814 +H 11.37178667 10.34177325 10.34177325 +H 10.28144069 10.23433819 10.23433819 +H 10.60701054 12.44717082 12.44717082 +H 15.80790771 11.19536483 11.19536483 +""", +) + + +entry( + index = 743, + label = "ONC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.40946,0.0641639,-9.68011e-05,7.56e-08,-2.32318e-11,-12444.6,35.2041], Tmin=(298.15,'K'), Tmax=(791.535,'K')), NASAPolynomial(coeffs=[6.48578,0.0192137,-1.16214e-05,3.86041e-09,-5.74323e-13,-13852.9,-5.63106], Tmin=(791.535,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-103.859,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189559,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.917761208005814 [kcal/mol] +Sf298: 73.36957604988532 [cal/(mol-K)] +O 14.05029958 10.99400533 10.99400533 +O 9.82788911 10.27407696 10.27407696 +N 13.01610824 11.25965431 11.25965431 +C 11.83427661 11.7563139 11.7563139 +C 10.77196298 10.96137921 10.96137921 +H 13.46227189 12.01310856 12.01310856 +H 11.77884391 12.68695937 12.68695937 +H 14.16650378 10.03633109 10.03633109 +""", +) + + +entry( + index = 744, + label = "C=C=C=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04656,0.0632534,-9.84033e-05,7.98707e-08,-2.54629e-11,38565.9,31.7899], Tmin=(298.15,'K'), Tmax=(767.65,'K')), NASAPolynomial(coeffs=[6.65008,0.0179401,-9.8649e-06,2.98329e-09,-4.24317e-13,37230.6,-7.86722], Tmin=(767.65,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(320.549,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189595,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 79.57184976317753 [kcal/mol] +Sf298: 70.07885407723774 [cal/(mol-K)] +N 15.76431509 10.055125 10.055125 +C 10.72576613 10.78976182 10.78976182 +C 12.0265006 10.60063034 10.60063034 +C 13.28268723 10.39758094 10.39758094 +C 14.54891583 10.25683621 10.25683621 +H 10.30221334 11.74118849 11.74118849 +H 10.04049053 9.99717737 9.99717737 +H 16.32305961 10.2485613 10.2485613 +""", +) + + +entry( + index = 745, + label = "CN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83426,0.0665699,-6.92088e-05,4.21663e-08,-1.09399e-11,12646.2,42.4453], Tmin=(298.15,'K'), Tmax=(881.381,'K')), NASAPolynomial(coeffs=[2.23706,0.0390154,-2.23129e-05,6.69364e-09,-8.7788e-13,11576,13.9214], Tmin=(881.381,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(103.506,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.675703887186124 [kcal/mol] +Sf298: 74.95013566715988 [cal/(mol-K)] +N 13.87809644 10.53490683 10.53490683 +C 14.76247097 11.28100623 11.28100623 +C 11.82834852 11.50101449 11.50101449 +C 12.60644257 10.66824531 10.66824531 +C 10.48653754 11.52254281 11.52254281 +H 14.55924296 11.07083938 11.07083938 +H 14.67509331 12.36333296 12.36333296 +H 15.79293737 10.99495019 10.99495019 +H 12.36439366 12.11349652 12.11349652 +H 12.00920618 10.08122997 10.08122997 +H 9.92138681 12.13529644 12.13529644 +H 9.91846622 10.92113345 10.92113345 +""", +) + + +entry( + index = 746, + label = "CC=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77994,0.0617412,-7.71364e-05,5.54566e-08,-1.64465e-11,11115.9,37.6358], Tmin=(298.15,'K'), Tmax=(802.028,'K')), NASAPolynomial(coeffs=[3.77598,0.0290451,-1.59872e-05,4.62853e-09,-6.03208e-13,10064.2,7.45345], Tmin=(802.028,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(91.6144,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.740814745599703 [kcal/mol] +Sf298: 73.98135970292175 [cal/(mol-K)] +N 11.39816533 13.21732207 13.21732207 +C 10.55767588 11.244874 11.244874 +C 11.92164974 10.91664766 10.91664766 +C 12.51544337 11.45305714 11.45305714 +C 11.89185562 12.42704025 12.42704025 +H 10.6176418 11.65072504 11.65072504 +H 9.94930513 10.33717948 10.33717948 +H 10.04240572 11.9647694 11.9647694 +H 12.48742921 10.17827752 10.17827752 +H 13.51532642 11.15227793 11.15227793 +""", +) + + +entry( + index = 747, + label = "ON=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01891,0.0536599,-8.04225e-05,6.29651e-08,-1.94254e-11,12531.4,32.0541], Tmin=(298.15,'K'), Tmax=(789.077,'K')), NASAPolynomial(coeffs=[5.33842,0.0163658,-9.53151e-06,3.07447e-09,-4.51422e-13,11370.3,-1.69826], Tmin=(789.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(103.863,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016371,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.26042852688242 [kcal/mol] +Sf298: 66.54956649685717 [cal/(mol-K)] +O 13.97546517 10.66237839 10.66237839 +N 12.73984918 10.0433007 10.0433007 +C 10.50801085 11.24382239 11.24382239 +C 11.69628602 10.6914837 10.6914837 +H 9.90038935 11.13570202 11.13570202 +H 10.10806331 11.81449644 11.81449644 +H 13.7562465 11.55492621 11.55492621 +""", +) + + +entry( + index = 748, + label = "NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20805,0.0482067,-6.3291e-05,4.68667e-08,-1.40076e-11,22994.4,33.0402], Tmin=(298.15,'K'), Tmax=(808.1,'K')), NASAPolynomial(coeffs=[3.60055,0.0194532,-9.91553e-06,2.83039e-09,-3.83398e-13,22055.7,6.25505], Tmin=(808.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(190.535,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.701767889003946 [kcal/mol] +Sf298: 64.38924436833074 [cal/(mol-K)] +N 11.83992586 10.82639631 10.82639631 +N 12.81210082 11.66900351 11.66900351 +N 10.50468491 11.04644314 11.04644314 +H 11.81555143 11.06858115 11.06858115 +H 13.64497322 11.10568648 11.10568648 +H 13.07612765 12.46810044 12.46810044 +H 10.43493515 10.56820499 10.56820499 +H 10.35495609 12.0399791 12.0399791 +""", +) + + +entry( + index = 749, + label = "O=COCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13469,0.0747245,-8.50301e-05,5.44776e-08,-1.45063e-11,-69689,44.5063], Tmin=(298.15,'K'), Tmax=(871.393,'K')), NASAPolynomial(coeffs=[3.63427,0.0390602,-2.36346e-05,7.50369e-09,-1.02887e-12,-71042.9,8.09554], Tmin=(871.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-581.102,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292935,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -135.63222753785539 [kcal/mol] +Sf298: 79.27960312491632 [cal/(mol-K)] +O 13.20215153 11.88520711 11.88520711 +O 10.5910466 12.91587822 12.91587822 +O 13.98910285 10.27952637 10.27952637 +C 11.93482322 11.17773552 11.17773552 +C 10.94171721 11.53021102 11.53021102 +C 14.11564912 11.31799328 11.31799328 +H 11.56983909 11.49210856 11.49210856 +H 12.11889597 10.10154849 10.10154849 +H 10.05467189 10.89404366 10.89404366 +H 11.37052968 11.30374144 11.30374144 +H 15.00957334 11.95585846 11.95585846 +H 10.1524045 13.15050307 13.15050307 +""", +) + + +entry( + index = 750, + label = "CC=NO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85844,0.0548447,-6.55034e-05,4.42244e-08,-1.22962e-11,-6927.14,36.919], Tmin=(298.15,'K'), Tmax=(847.21,'K')), NASAPolynomial(coeffs=[3.13794,0.0265329,-1.53759e-05,4.77836e-09,-6.55914e-13,-7943.15,8.98435], Tmin=(847.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-58.6575,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215416,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.605573672801972 [kcal/mol] +Sf298: 68.4301804878892 [cal/(mol-K)] +O 13.62192646 10.5566761 10.5566761 +N 13.05741548 11.86514379 11.86514379 +C 10.92209169 10.57733898 10.57733898 +C 11.7817065 11.80592476 11.80592476 +H 11.21777828 9.89402497 9.89402497 +H 11.04563072 10.03041102 10.03041102 +H 9.87211767 10.83723494 10.83723494 +H 11.32398777 12.78503771 12.78503771 +H 14.564538 10.76059803 10.76059803 +""", +) + + +entry( + index = 751, + label = "NNCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.39148,0.0732271,-7.7038e-05,4.66943e-08,-1.19007e-11,-10379.3,45.1403], Tmin=(298.15,'K'), Tmax=(901.491,'K')), NASAPolynomial(coeffs=[2.81468,0.0412526,-2.38351e-05,7.34977e-09,-9.89744e-13,-11678.5,11.1221], Tmin=(901.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.2611,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318838,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.943722777410493 [kcal/mol] +Sf298: 77.32434989022879 [cal/(mol-K)] +O 10.227673 11.96865965 11.96865965 +N 12.98495696 12.01000249 12.01000249 +N 14.36373863 11.98521011 11.98521011 +C 12.30143606 10.75996272 10.75996272 +C 10.80901705 10.91447142 10.91447142 +H 12.47293755 10.59980366 10.59980366 +H 12.68908238 9.87958584 9.87958584 +H 10.28422475 9.99575339 9.99575339 +H 10.64324072 11.08985842 11.08985842 +H 12.92093234 12.13858974 12.13858974 +H 14.95489028 11.51882129 11.51882129 +H 14.67688515 12.94773905 12.94773905 +H 10.87297604 12.69183543 12.69183543 +""", +) + + +entry( + index = 752, + label = "NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18495,0.0613712,-7.99313e-05,5.58953e-08,-1.56526e-11,-18677.3,36.9283], Tmin=(298.15,'K'), Tmax=(853.164,'K')), NASAPolynomial(coeffs=[4.71625,0.0243269,-1.48014e-05,5.00234e-09,-7.39564e-13,-20025.5,0.0643475], Tmin=(853.164,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.452,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215446,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.78333549799893 [kcal/mol] +Sf298: 67.5353916315865 [cal/(mol-K)] +O 12.36227467 13.23791181 13.23791181 +N 13.13510651 11.21184981 11.21184981 +C 12.02817867 11.95275287 11.95275287 +C 10.75709986 11.53399854 11.53399854 +H 13.89579199 11.17745144 11.17745144 +H 12.88556217 10.27701585 10.27701585 +H 9.96394349 12.23461816 12.23461816 +H 10.50779735 10.49681442 10.49681442 +H 13.12903906 13.51138797 13.51138797 +""", +) + + +entry( + index = 753, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.147727,0.0267998,-4.04395e-05,3.11512e-08,-9.60457e-12,-22312.5,-2.00048], Tmin=(298.15,'K'), Tmax=(764.652,'K')), NASAPolynomial(coeffs=[3.25817,0.0105289,-8.52177e-06,3.32391e-09,-5.06691e-13,-22788.2,-16.172], Tmin=(764.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.802,'kJ/mol'), Cp0=(0.000786697,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.48311391946203 [kcal/mol] +Sf298: 10.507818988642873 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01443012 1.64306226 12.6254376 +Pt 2.84576958 1.6430533 12.62539403 +Pt 5.66253496 1.63850027 12.61462156 +Pt 1.41567376 4.08420363 12.59485198 +Pt 4.25020589 4.08467428 12.6146106 +Pt 7.07488065 4.08468755 12.61466896 +Pt 2.83334059 6.53970188 12.59487319 +Pt 5.66256711 6.52180202 12.62546465 +Pt 8.49174323 6.53970921 12.59486048 +Pt 0.0009241 0.00054327 14.936983 +Pt 2.83045618 0.00054326 14.93696876 +Pt 5.66256325 -0.02754993 14.91908074 +Pt 1.41568299 2.4510076 14.93694298 +Pt 4.16323493 2.40369355 15.00611156 +Pt 7.16177365 2.40374564 15.00606465 +Pt 2.80740523 4.91769556 14.91905783 +Pt 5.66256912 5.00042967 15.00606003 +Pt 8.51775448 4.91771603 14.91903138 +O 5.66465838 3.2707618 18.59735302 +C 5.66327738 3.26979704 17.43362145 +C 5.66243405 3.26918958 16.08715596 +""", +) + + +entry( + index = 754, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73532,0.0845166,-9.47313e-05,6.05222e-08,-1.61093e-11,18657.8,45.6625], Tmin=(298.15,'K'), Tmax=(872.73,'K')), NASAPolynomial(coeffs=[3.96837,0.0446275,-2.61768e-05,8.15801e-09,-1.11025e-12,17138.5,4.8565], Tmin=(872.73,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.182,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.291586759462824 [kcal/mol] +Sf298: 79.81972034347707 [cal/(mol-K)] +C 11.6415263 10.99165616 10.99165616 +C 11.91818741 11.98093255 11.98093255 +C 13.31891549 12.28919195 12.28919195 +C 10.93212732 12.58283341 12.58283341 +C 15.42552545 11.36559884 11.36559884 +C 14.37144968 11.81217207 11.81217207 +H 10.57048156 10.86385044 10.86385044 +H 12.09166008 11.31941006 11.31941006 +H 12.07876924 10.01788669 10.01788669 +H 13.49046883 12.97666199 12.97666199 +H 11.14947666 13.29273113 13.29273113 +H 9.8884214 12.38563013 12.38563013 +H 15.93052164 10.45471555 10.45471555 +H 15.84286977 11.8936568 11.8936568 +""", +) + + +entry( + index = 755, + label = "CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2919,0.0754254,-7.25886e-05,4.31871e-08,-1.12978e-11,-4011.66,45.7313], Tmin=(298.15,'K'), Tmax=(864.479,'K')), NASAPolynomial(coeffs=[1.52508,0.0485075,-2.58777e-05,7.16145e-09,-8.78576e-13,-5017.29,18.5154], Tmin=(864.479,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.1759,'kJ/mol'), Cp0=(0.000346871,'J/(mol*K)'), CpInf=(0.00370504,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.972158311508412 [kcal/mol] +Sf298: 81.26155892963726 [cal/(mol-K)] +C 11.80289294 13.14430505 13.14430505 +C 10.92962567 10.80413301 10.80413301 +C 14.67590076 11.99148403 11.99148403 +C 12.1290384 11.72368064 11.72368064 +C 13.36752832 11.25718188 11.25718188 +H 14.57474017 13.0187172 13.0187172 +H 15.16254515 12.0204606 12.0204606 +H 15.37157115 11.47819641 11.47819641 +H 11.26489553 13.17717826 13.17717826 +H 11.133272 13.58732068 13.58732068 +H 12.67834784 13.78486908 13.78486908 +H 10.95538904 9.9774428 9.9774428 +H 9.99127048 11.33984934 11.33984934 +H 10.90298568 10.36972006 10.36972006 +H 13.45849095 10.21081463 10.21081463 +""", +) + + +entry( + index = 756, + label = "NCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11302,0.0602714,-7.27003e-05,4.97812e-08,-1.39943e-11,-2853.9,38.044], Tmin=(298.15,'K'), Tmax=(842.314,'K')), NASAPolynomial(coeffs=[3.59402,0.0284209,-1.59807e-05,4.8893e-09,-6.70317e-13,-3983.78,6.83729], Tmin=(842.314,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.8678,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.289104153632941 [kcal/mol] +Sf298: 70.45278448331614 [cal/(mol-K)] +O 14.29642407 11.91606709 11.91606709 +N 13.06450869 11.27523502 11.27523502 +N 10.84287153 10.77244273 10.77244273 +C 12.0201387 11.51087295 11.51087295 +H 12.30179407 11.13650076 11.13650076 +H 11.89611707 12.59852997 12.59852997 +H 13.25227339 10.27194652 10.27194652 +H 10.39976074 11.24356128 11.24356128 +H 10.16326547 10.69210672 10.69210672 +H 14.52160069 11.57855894 11.57855894 +""", +) + + +entry( + index = 757, + label = "CNON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75116,0.0592377,-7.32012e-05,5.25004e-08,-1.55228e-11,11981.9,37.119], Tmin=(298.15,'K'), Tmax=(806.426,'K')), NASAPolynomial(coeffs=[3.58618,0.0278044,-1.47349e-05,4.16799e-09,-5.39698e-13,10959.7,7.90824], Tmin=(806.426,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.7753,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241215,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.31614006415093 [kcal/mol] +Sf298: 72.09670306135912 [cal/(mol-K)] +O 12.87044151 11.09110163 11.09110163 +N 11.95654569 11.21569607 11.21569607 +N 14.21177958 11.01415456 11.01415456 +C 10.65263707 10.79990709 10.79990709 +H 9.92255108 10.99305076 10.99305076 +H 10.34347094 11.32969533 11.32969533 +H 10.67573876 9.72915777 9.72915777 +H 11.93002639 12.22659253 12.22659253 +H 14.45178254 10.02077112 10.02077112 +H 14.76096568 11.47877009 11.47877009 +""", +) + + +entry( + index = 758, + label = "NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01516,0.0420731,-5.32184e-05,3.80296e-08,-1.10737e-11,16350.5,31.7169], Tmin=(298.15,'K'), Tmax=(820.776,'K')), NASAPolynomial(coeffs=[2.82241,0.0184968,-1.01301e-05,3.03037e-09,-4.12927e-13,15556.4,9.33406], Tmin=(820.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(135.295,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.216517732897316 [kcal/mol] +Sf298: 61.05650469760548 [cal/(mol-K)] +N 10.76451076 10.82930853 10.82930853 +N 11.9608291 10.21251216 10.21251216 +C 13.02152758 10.65711165 10.65711165 +H 9.99650389 10.18948762 10.18948762 +H 10.7129878 11.30423135 11.30423135 +H 13.02249526 11.46551581 11.46551581 +H 13.96524362 10.20697757 10.20697757 +""", +) + + +entry( + index = 759, + label = "C=C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97206,0.0779811,-9.48751e-05,6.45391e-08,-1.80338e-11,-7137.5,42.5763], Tmin=(298.15,'K'), Tmax=(842.959,'K')), NASAPolynomial(coeffs=[4.64973,0.0370728,-2.20878e-05,6.97942e-09,-9.64642e-13,-8591.2,2.45325], Tmin=(842.959,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.7705,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292966,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.082260729559975 [kcal/mol] +Sf298: 78.50767631089448 [cal/(mol-K)] +O 10.67067671 10.22175234 10.22175234 +C 10.90819009 12.59639716 12.59639716 +C 11.42951943 11.17704961 11.17704961 +C 12.90468763 10.94119186 10.94119186 +C 14.72087447 12.75461167 12.75461167 +C 13.81778931 11.85376169 11.85376169 +H 11.55729819 13.22961445 13.22961445 +H 9.89971904 12.57657882 12.57657882 +H 10.8633257 13.02949656 13.02949656 +H 13.1990811 9.91531049 9.91531049 +H 15.05579729 12.92858805 12.92858805 +H 15.17172899 13.35687419 13.35687419 +""", +) + + +entry( + index = 760, + label = "OCCN=C", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94736,0.0675457,-7.06442e-05,4.28629e-08,-1.10202e-11,-14044.3,42.7968], Tmin=(298.15,'K'), Tmax=(889.812,'K')), NASAPolynomial(coeffs=[2.38476,0.0390781,-2.26508e-05,6.90198e-09,-9.15828e-13,-15171.1,12.9878], Tmin=(889.812,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.488,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.367365355590177 [kcal/mol] +Sf298: 74.83140650473838 [cal/(mol-K)] +O 10.22332554 11.01356907 11.01356907 +N 13.53595037 11.50005431 11.50005431 +C 12.3821397 11.86706692 11.86706692 +C 11.40330173 10.68342521 10.68342521 +C 14.6824633 11.51731375 11.51731375 +H 12.65269278 12.19231877 12.19231877 +H 11.87581562 12.69919418 12.69919418 +H 11.15782343 10.32937699 10.32937699 +H 11.87151856 9.86046597 9.86046597 +H 14.85390965 11.80711345 11.80711345 +H 15.55411917 11.23262376 11.23262376 +H 9.68046738 11.60764008 11.60764008 +""", +) + + +entry( + index = 761, + label = "C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93505,0.0514989,-5.63063e-05,3.53339e-08,-9.2911e-12,12126.3,37.4756], Tmin=(298.15,'K'), Tmax=(879.128,'K')), NASAPolynomial(coeffs=[2.20515,0.0281097,-1.63965e-05,5.06731e-09,-6.83575e-13,11222.5,13.3396], Tmin=(879.128,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.5883,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.046069493098504 [kcal/mol] +Sf298: 67.35478598142696 [cal/(mol-K)] +N 14.36427288 11.5702535 11.5702535 +C 12.01926963 11.00834386 11.00834386 +C 13.11319749 11.85515836 11.85515836 +C 10.73778365 11.39887185 11.39887185 +H 12.28745737 10.02183198 10.02183198 +H 12.82149017 12.84379612 12.84379612 +H 10.44632833 12.37771058 12.37771058 +H 9.94450537 10.75426253 10.75426253 +H 14.52796481 10.62466994 10.62466994 +""", +) + + +entry( + index = 762, + label = "NCC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14062,0.0554181,-5.99422e-05,3.77979e-08,-1.00279e-11,8233.73,38.5167], Tmin=(298.15,'K'), Tmax=(873.031,'K')), NASAPolynomial(coeffs=[2.28255,0.0305696,-1.7247e-05,5.19344e-09,-6.90953e-13,7286.85,13.0897], Tmin=(873.031,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(67.146,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.48010745058051 [kcal/mol] +Sf298: 69.13693631453751 [cal/(mol-K)] +N 13.41054501 11.10589343 11.10589343 +N 9.88573672 10.9256129 10.9256129 +C 12.17805133 11.90814577 11.90814577 +C 11.05202619 11.22079001 11.22079001 +H 11.84802043 12.16694755 12.16694755 +H 12.43346493 12.84376333 12.84376333 +H 11.29923955 10.91396245 10.91396245 +H 13.82479485 10.97085294 10.97085294 +H 13.20305996 10.18160669 10.18160669 +H 9.75780663 11.25474415 11.25474415 +""", +) + + +entry( + index = 763, + label = "C=C(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.98319,0.0898997,-0.000106559,7.00731e-08,-1.8869e-11,-44471.5,46.4572], Tmin=(298.15,'K'), Tmax=(871.82,'K')), NASAPolynomial(coeffs=[5.23186,0.0430314,-2.59198e-05,8.40854e-09,-1.18608e-12,-46252.7,-1.4232], Tmin=(871.82,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.768,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.00376245112166 [kcal/mol] +Sf298: 80.89331988390666 [cal/(mol-K)] +O 11.50853461 10.59370869 10.59370869 +O 13.65255106 10.98152302 10.98152302 +C 11.90792781 11.89313499 11.89313499 +C 11.01939762 12.35905878 12.35905878 +C 13.37612393 11.9071296 11.9071296 +C 14.28557974 12.71012957 12.71012957 +H 11.77239262 12.55831737 12.55831737 +H 11.28679017 13.37429013 13.37429013 +H 11.13292267 11.70231577 11.70231577 +H 9.97556623 12.34802363 12.34802363 +H 13.99596845 13.39452189 13.39452189 +H 15.32823866 12.70123757 12.70123757 +H 11.7500198 9.94465593 9.94465593 +H 14.60481829 10.96377539 10.96377539 +""", +) + + +entry( + index = 764, + label = "CC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8915,0.0613479,-7.43438e-05,5.18876e-08,-1.50341e-11,-16702.7,38.0798], Tmin=(298.15,'K'), Tmax=(814.486,'K')), NASAPolynomial(coeffs=[3.43021,0.0303015,-1.71672e-05,5.08789e-09,-6.69332e-13,-17732.5,8.87834], Tmin=(814.486,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.794,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241234,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.604866386111354 [kcal/mol] +Sf298: 73.55710818420921 [cal/(mol-K)] +O 13.06145281 9.77750651 9.77750651 +N 11.83569134 11.71067039 11.71067039 +C 14.28229445 11.86410882 11.86410882 +C 13.04300983 10.99584381 10.99584381 +C 10.92720504 11.71714955 11.71714955 +H 14.34066508 12.41143819 12.41143819 +H 14.23241569 12.60738189 12.60738189 +H 15.16407742 11.24048108 11.24048108 +H 9.98446242 12.22024 12.22024 +H 11.03942914 11.23414919 11.23414919 +""", +) + + +entry( + index = 765, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.135756,0.0381053,-2.72401e-05,1.01685e-08,-1.55405e-12,-39706.2,8.72384], Tmin=(298.15,'K'), Tmax=(1068.45,'K')), NASAPolynomial(coeffs=[1.82895,0.0316087,-1.93252e-05,5.98215e-09,-7.5054e-13,-40175,-1.11419], Tmin=(1068.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-330.404,'kJ/mol'), Cp0=(8.33102,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.0616099452997 [kcal/mol] +Sf298: 36.13321036935306 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00289027 1.63462687 12.58459775 +Pt 2.83363356 1.6340865 12.58767924 +Pt 5.66386458 1.63563484 12.59566097 +Pt 1.41838597 4.08651529 12.58765212 +Pt 4.2692752 4.09607147 12.63614965 +Pt 7.06417066 4.0968751 12.63062502 +Pt 2.83283706 6.53677907 12.59280761 +Pt 5.66628311 6.51528691 12.63163963 +Pt 8.49431946 6.53714627 12.59385573 +Pt 0.00376591 0.0040441 14.902697 +Pt 2.83817111 0.0029481 14.91781915 +Pt 5.66752664 -0.00224826 14.9175934 +Pt 1.42067415 2.45114258 14.91767009 +Pt 4.2415172 2.44201355 14.92000381 +Pt 7.08862454 2.44410208 14.91064808 +Pt 2.82900595 4.8999659 14.91757963 +Pt 5.66542574 4.89601564 15.17948342 +Pt 8.51085475 4.90442764 14.91520831 +O 6.34866927 3.82222999 17.70061296 +C 5.0581653 5.84420218 18.00306225 +C 5.16641013 5.64824404 19.51564449 +C 5.7560417 4.74530822 17.2032113 +H 4.01736208 5.877513 17.66552092 +H 5.50354559 6.79268168 17.68442116 +H 6.20973103 5.62983514 19.83261914 +H 4.66397822 6.47428788 20.02210089 +H 4.70019455 4.71297934 19.82744624 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 766, + label = "CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13497,0.050819,-6.68551e-05,4.97072e-08,-1.50711e-11,857.754,34.3963], Tmin=(298.15,'K'), Tmax=(790.722,'K')), NASAPolynomial(coeffs=[3.57768,0.0219211,-1.20366e-05,3.48977e-09,-4.58865e-13,-45.6824,8.1774], Tmin=(790.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.60479,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.9330243210116147 [kcal/mol] +Sf298: 69.18962265466834 [cal/(mol-K)] +O 13.44515896 10.03532259 10.03532259 +N 12.13034564 11.68732085 11.68732085 +N 13.37961679 11.24234783 11.24234783 +C 10.93803064 10.84899069 10.84899069 +H 10.79711095 10.46190105 10.46190105 +H 11.03899335 10.00018987 10.00018987 +H 10.08270393 11.45589181 11.45589181 +H 12.08388569 12.67496899 12.67496899 +""", +) + + +entry( + index = 767, + label = "CCON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.71497,0.063544,-8.13406e-05,5.95374e-08,-1.79233e-11,-20622.9,37.7165], Tmin=(298.15,'K'), Tmax=(791.93,'K')), NASAPolynomial(coeffs=[4.09835,0.0291342,-1.61721e-05,4.68308e-09,-6.08633e-13,-21702.2,6.4348], Tmin=(791.93,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.173,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00241301,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.19224054731473 [kcal/mol] +Sf298: 75.63972693421276 [cal/(mol-K)] +O 12.85570468 10.49961219 10.49961219 +O 14.97305391 10.64960433 10.64960433 +N 14.15546013 11.2074671 11.2074671 +C 11.8599465 11.21506899 11.21506899 +C 10.85343018 11.89329957 11.89329957 +H 12.37400107 11.93846643 11.93846643 +H 11.3825542 10.46461919 10.46461919 +H 11.34201901 12.64665994 12.64665994 +H 10.08245935 12.38534119 12.38534119 +H 10.36901781 11.16537893 11.16537893 +""", +) + + +entry( + index = 768, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562082,0.0317351,-5.82757e-05,5.28541e-08,-1.82642e-11,-19276.8,23.9269], Tmin=(298.15,'K'), Tmax=(723.898,'K')), NASAPolynomial(coeffs=[4.45747,0.00399717,-7.95969e-07,-8.44289e-11,1.93339e-14,-20003.5,1.33257], Tmin=(723.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.937,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.67127263729079 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 769, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328205,-2.97385e-05,1.91981e-08,-5.77157e-12,-8445.94,30.1372], Tmin=(298.15,'K'), Tmax=(764.304,'K')), NASAPolynomial(coeffs=[0.230207,0.0228496,-1.01709e-05,2.1311e-09,-1.89306e-13,-8737.19,21.4574], Tmin=(764.304,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.8523,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.331311545819416 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 770, + label = "C=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78293,0.0737009,-9.59584e-05,6.62964e-08,-1.84056e-11,-32830,41.1631], Tmin=(298.15,'K'), Tmax=(854.538,'K')), NASAPolynomial(coeffs=[5.49972,0.0302501,-1.96882e-05,6.79468e-09,-9.9816e-13,-34416.5,-2.16125], Tmin=(854.538,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-274.324,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.416663145023286 [kcal/mol] +Sf298: 75.23966264444083 [cal/(mol-K)] +O 11.07334676 10.23119291 10.23119291 +O 10.0392082 12.08405753 12.08405753 +C 12.41033467 12.1119164 12.1119164 +C 11.06387878 11.50936415 11.50936415 +C 14.60721956 10.87360684 10.87360684 +C 13.51836238 11.49789415 11.49789415 +H 12.42562944 13.12437341 13.12437341 +H 14.99593528 10.92465363 10.92465363 +H 15.15911965 10.27610698 10.27610698 +H 10.14468558 9.94686008 9.94686008 +""", +) + + +entry( + index = 771, + label = "[O-]N=[NH+]C=C=O", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.16897,0.0681669,-0.000106195,8.50682e-08,-2.68066e-11,-2491.99,35.847], Tmin=(298.15,'K'), Tmax=(772.701,'K')), NASAPolynomial(coeffs=[7.17756,0.0197834,-1.22709e-05,4.03344e-09,-5.88677e-13,-3936.42,-6.83451], Tmin=(772.701,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.8039,'kJ/mol'), Cp0=(0.000344807,'J/(mol*K)'), CpInf=(0.00189605,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.7750671882277262 [kcal/mol] +Sf298: 79.06349955665988 [cal/(mol-K)] +O 9.9341651 13.49800099 13.49800099 +O 14.4622593 11.96431195 11.96431195 +N 11.15990577 11.74745593 11.74745593 +N 11.02846666 12.98284639 12.98284639 +C 12.37767991 11.0330469 11.0330469 +C 13.48025967 11.53501039 11.53501039 +H 10.35125865 11.39771788 11.39771788 +H 12.45133403 10.11580412 10.11580412 +""", +) + + +entry( + index = 772, + label = "CC(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93666,0.0770037,-8.97402e-05,6.06911e-08,-1.70866e-11,-26509.6,42.2139], Tmin=(298.15,'K'), Tmax=(835.326,'K')), NASAPolynomial(coeffs=[3.96897,0.0391499,-2.17707e-05,6.4491e-09,-8.53971e-13,-27830.5,5.49573], Tmin=(835.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-221.841,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318875,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.5680932842868 [kcal/mol] +Sf298: 77.99887427774433 [cal/(mol-K)] +O 11.98753748 10.10974894 10.10974894 +O 10.64214683 10.40971206 10.40971206 +C 12.8087244 11.29017183 11.29017183 +C 14.21740092 10.79936032 10.79936032 +C 12.35637052 12.43824616 12.43824616 +H 12.75251148 11.58541763 11.58541763 +H 14.92673423 11.61764876 11.61764876 +H 14.50473581 9.97486889 9.97486889 +H 14.27817749 10.46337796 10.46337796 +H 11.33530048 12.73966158 12.73966158 +H 13.00474025 13.30633627 13.30633627 +H 12.40707426 12.14124935 12.14124935 +H 10.10913231 10.32848805 10.32848805 +""", +) + + +entry( + index = 773, + label = "N(C#N)N=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.958812,0.0552429,-9.73087e-05,8.52281e-08,-2.88418e-11,20420.3,28.8382], Tmin=(298.15,'K'), Tmax=(730.365,'K')), NASAPolynomial(coeffs=[7.18018,0.0106657,-5.75287e-06,1.65303e-09,-2.33062e-13,19231.4,-7.86998], Tmin=(730.365,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(170.378,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137909,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.48707010276973 [kcal/mol] +Sf298: 71.9614731934258 [cal/(mol-K)] +O 10.34817663 9.79797833 9.79797833 +N 11.94323592 11.36399489 11.36399489 +N 10.5666985 10.92077212 10.92077212 +N 13.65398094 9.86791636 9.86791636 +C 12.90090437 10.61256692 10.61256692 +H 12.11087836 12.31280728 12.31280728 +""", +) + + +entry( + index = 774, + label = "C=COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.06415,0.077306,-9.2284e-05,6.15864e-08,-1.69249e-11,-44851.5,43.9137], Tmin=(298.15,'K'), Tmax=(853.552,'K')), NASAPolynomial(coeffs=[4.38484,0.0377067,-2.26854e-05,7.21984e-09,-9.9941e-13,-46293.6,4.49108], Tmin=(853.552,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-374.446,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.10691657495607 [kcal/mol] +Sf298: 79.90419917962294 [cal/(mol-K)] +O 13.02823589 11.78215632 11.78215632 +O 13.49311572 9.64121042 9.64121042 +C 15.23989303 11.00121212 11.00121212 +C 13.85640725 10.68337668 10.68337668 +C 11.69109167 11.66267106 11.66267106 +C 10.8873074 12.72059349 12.72059349 +H 15.7081437 11.74044504 11.74044504 +H 15.83761245 10.09371356 10.09371356 +H 15.19045744 11.4340363 11.4340363 +H 11.39664421 10.66857414 10.66857414 +H 9.84722734 12.60604639 12.60604639 +H 11.23836138 13.69581332 13.69581332 +""", +) + + +entry( + index = 775, + label = "COCOCN", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69319,0.0824698,-8.4865e-05,5.17558e-08,-1.35234e-11,-39926.5,47.7727], Tmin=(298.15,'K'), Tmax=(873.993,'K')), NASAPolynomial(coeffs=[2.57824,0.0491886,-2.77422e-05,8.18079e-09,-1.05822e-12,-41197.5,13.672], Tmin=(873.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-333.95,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00370546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.14219578496501 [kcal/mol] +Sf298: 84.00492426106386 [cal/(mol-K)] +O 12.32737837 10.12953989 10.12953989 +O 13.56495006 11.98970411 11.98970411 +N 10.65212214 11.77128165 11.77128165 +C 11.05480589 10.38419649 10.38419649 +C 13.38219558 10.95586299 10.95586299 +C 14.55936179 12.92571536 12.92571536 +H 11.09681772 10.16127924 10.16127924 +H 10.40159246 9.65238688 9.65238688 +H 14.2866027 10.33242424 10.33242424 +H 13.18298743 11.40021141 11.40021141 +H 14.64390941 13.65982456 13.65982456 +H 14.27451061 13.43637555 13.43637555 +H 15.53581027 12.44267856 12.44267856 +H 9.86569863 11.98394658 11.98394658 +H 10.40034902 11.99305686 11.99305686 +""", +) + + +entry( + index = 776, + label = "ONCO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85443,0.0581975,-7.45453e-05,5.27401e-08,-1.51146e-11,-27900.2,36.905], Tmin=(298.15,'K'), Tmax=(832.609,'K')), NASAPolynomial(coeffs=[4.09939,0.024787,-1.43484e-05,4.53625e-09,-6.39514e-13,-29058,4.63143], Tmin=(832.609,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.1128883014634 [kcal/mol] +Sf298: 69.77366446584493 [cal/(mol-K)] +O 13.85865746 10.72592861 10.72592861 +O 10.28002412 11.13817721 11.13817721 +N 11.5495562 10.40002574 10.40002574 +C 12.6252724 11.40664544 11.40664544 +H 12.58526126 12.02294438 12.02294438 +H 12.52291204 12.04702471 12.04702471 +H 11.52970215 9.89389246 9.89389246 +H 13.98910412 10.17605897 10.17605897 +H 9.86127977 10.84687666 10.84687666 +""", +) + + +entry( + index = 777, + label = "C=C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.41869,0.063612,-7.56304e-05,5.00912e-08,-1.36379e-11,24934.5,39.2793], Tmin=(298.15,'K'), Tmax=(861.249,'K')), NASAPolynomial(coeffs=[3.62175,0.0309092,-1.86665e-05,5.99179e-09,-8.35305e-13,23721.9,6.36578], Tmin=(861.249,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.991,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.99609795858669 [kcal/mol] +Sf298: 71.1736222301284 [cal/(mol-K)] +N 9.66997268 11.37608976 11.37608976 +C 12.03790156 12.02128179 12.02128179 +C 10.92045011 11.09519444 11.09519444 +C 14.54684164 11.2927115 11.2927115 +C 13.30133558 11.66438263 11.66438263 +H 11.20534698 10.06002953 10.06002953 +H 11.79139679 13.05356849 13.05356849 +H 15.08797627 10.92019932 10.92019932 +H 15.09245412 11.34778265 11.34778265 +H 9.51761228 12.37143122 12.37143122 +""", +) + + +entry( + index = 778, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2662,0.0469709,-6.60736e-05,4.76083e-08,-1.35502e-11,-78328.7,33.9201], Tmin=(298.15,'K'), Tmax=(843.094,'K')), NASAPolynomial(coeffs=[4.27123,0.0159532,-1.08857e-05,3.96722e-09,-6.08876e-13,-79431,3.49686], Tmin=(843.094,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.989,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013787,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.83715465477292 [kcal/mol] +Sf298: 64.51690403945871 [cal/(mol-K)] +O 13.15090423 10.00129435 10.00129435 +O 10.9796131 10.04254855 10.04254855 +O 11.9520495 11.69046333 11.69046333 +C 12.02077236 10.6827328 10.6827328 +H 13.87658158 10.47856403 10.47856403 +H 10.18559713 10.54804251 10.54804251 +""", +) + + +entry( + index = 779, + label = "N=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55529,0.0561182,-8.78866e-05,7.21873e-08,-2.34284e-11,-17184.2,32.3603], Tmin=(298.15,'K'), Tmax=(751.73,'K')), NASAPolynomial(coeffs=[5.79889,0.0169879,-9.80965e-06,2.94841e-09,-4.02949e-13,-18289.9,-1.02099], Tmin=(751.73,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.765,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00163752,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.397543982372746 [kcal/mol] +Sf298: 73.35003161999191 [cal/(mol-K)] +O 12.02292304 11.17740843 11.17740843 +O 10.16849771 9.84439801 9.84439801 +N 12.96408608 10.01438193 10.01438193 +N 14.10783302 10.3689889 10.3689889 +C 10.69801413 10.86386073 10.86386073 +H 10.16926219 11.73752168 11.73752168 +H 14.28598632 11.30180393 11.30180393 +""", +) + + +entry( + index = 780, + label = "CC(C)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75605,0.0679199,-6.80701e-05,4.15957e-08,-1.10664e-11,-27793.4,42.2562], Tmin=(298.15,'K'), Tmax=(855.163,'K')), NASAPolynomial(coeffs=[1.73018,0.0422608,-2.30673e-05,6.51597e-09,-8.12178e-13,-28731.8,16.6462], Tmin=(855.163,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.625,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318833,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.503111715840475 [kcal/mol] +Sf298: 76.34941215210631 [cal/(mol-K)] +O 10.28559453 10.11581785 10.11581785 +C 11.96420676 11.80324528 11.80324528 +C 11.58309488 13.0455738 13.0455738 +C 13.40175225 11.34346392 11.34346392 +C 11.00666758 10.67555157 10.67555157 +H 11.86352622 12.02222802 12.02222802 +H 12.28460756 13.85865407 13.85865407 +H 10.57906636 13.39420196 13.39420196 +H 11.61499922 12.83210368 12.83210368 +H 13.51367318 11.06751104 11.06751104 +H 13.67838605 10.48250144 10.48250144 +H 14.1063985 12.15037347 12.15037347 +H 11.00028444 10.36855067 10.36855067 +""", +) + + +entry( + index = 781, + label = "NOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80885,0.0574125,-7.2861e-05,5.14682e-08,-1.47752e-11,2513.54,36.69], Tmin=(298.15,'K'), Tmax=(830.361,'K')), NASAPolynomial(coeffs=[3.91864,0.0250037,-1.43139e-05,4.46098e-09,-6.21939e-13,1396.33,5.48464], Tmin=(830.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.9593,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.3080251214947305 [kcal/mol] +Sf298: 69.52512921286815 [cal/(mol-K)] +O 12.87530619 11.45752716 11.45752716 +N 14.16333051 10.91768278 10.91768278 +C 11.90572107 11.25362111 11.25362111 +C 10.63893486 11.6128035 11.6128035 +H 12.27539036 10.79483223 10.79483223 +H 9.91395792 11.44863215 11.44863215 +H 10.31297194 12.06762298 12.06762298 +H 14.40176173 10.26770074 10.26770074 +H 14.78824767 11.71537692 11.71537692 +""", +) + + +entry( + index = 782, + label = "OCON=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74484,0.0643862,-8.83063e-05,6.55036e-08,-1.95287e-11,-12933.2,37.4294], Tmin=(298.15,'K'), Tmax=(805.324,'K')), NASAPolynomial(coeffs=[5.1888,0.0249825,-1.49169e-05,4.75353e-09,-6.7089e-13,-14211.1,0.871425], Tmin=(805.324,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.223,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215402,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.954729433160683 [kcal/mol] +Sf298: 74.71335592405346 [cal/(mol-K)] +O 12.55933854 10.17606272 10.17606272 +O 10.55975845 11.30345868 11.30345868 +N 13.96230646 9.96908008 9.96908008 +N 14.55915146 10.81613542 10.81613542 +C 11.86627821 11.33863341 11.33863341 +H 11.90625116 11.31799199 11.31799199 +H 12.31371895 12.26083959 12.26083959 +H 10.13134371 10.49903365 10.49903365 +H 14.02280111 11.65486778 11.65486778 +""", +) + + +entry( + index = 783, + label = "C=COC(=C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.05622,0.0848939,-9.28053e-05,5.70809e-08,-1.46011e-11,-10751.9,47.2783], Tmin=(298.15,'K'), Tmax=(901.675,'K')), NASAPolynomial(coeffs=[3.79723,0.0456204,-2.74747e-05,8.78045e-09,-1.20999e-12,-12348.6,5.48133], Tmin=(901.675,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.6346,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344658,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.286600415061457 [kcal/mol] +Sf298: 79.73640329376515 [cal/(mol-K)] +O 12.19712935 12.94742512 12.94742512 +C 11.02384846 10.8149904 10.8149904 +C 11.30105226 12.16999191 12.16999191 +C 13.54492305 12.68154697 12.68154697 +C 10.70114073 12.72724446 12.72724446 +C 14.18280258 11.91106968 11.91106968 +H 11.93039344 10.20836086 10.20836086 +H 10.27864794 10.28813772 10.28813772 +H 10.64985307 10.918481 10.918481 +H 14.05582081 13.22938381 13.22938381 +H 13.67172076 11.38648984 11.38648984 +H 15.25566025 11.81081925 11.81081925 +H 10.94904699 13.73184636 13.73184636 +H 9.940389 12.19017047 12.19017047 +""", +) + + +entry( + index = 784, + label = "COCOOC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01594,0.0843208,-0.00010231,7.04699e-08,-2.01324e-11,-58712.1,45.8055], Tmin=(298.15,'K'), Tmax=(822.353,'K')), NASAPolynomial(coeffs=[4.72206,0.0418147,-2.47706e-05,7.60492e-09,-1.01942e-12,-60149.1,5.3595], Tmin=(822.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-489.461,'kJ/mol'), Cp0=(0.000344838,'J/(mol*K)'), CpInf=(0.00318889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -113.14723691341077 [kcal/mol] +Sf298: 87.62213455436383 [cal/(mol-K)] +O 12.02131136 10.9528352 10.9528352 +O 14.17182749 10.77061218 10.77061218 +O 15.07035725 10.50090771 10.50090771 +O 16.75191204 11.47863721 11.47863721 +C 12.87595146 10.87729989 10.87729989 +C 10.67505426 11.26593664 11.26593664 +C 16.34004723 10.93480144 10.93480144 +H 12.68204312 9.98594233 9.98594233 +H 12.83116996 11.78812442 11.78812442 +H 10.62125037 12.225475 12.225475 +H 10.24646124 10.48036576 10.48036576 +H 10.11009445 11.33057065 11.33057065 +H 16.91511947 10.66673359 10.66673359 +""", +) + + +entry( + index = 785, + label = "CC(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29963,0.0758986,-8.40269e-05,5.34042e-08,-1.41686e-11,-50642.5,43.9961], Tmin=(298.15,'K'), Tmax=(875.63,'K')), NASAPolynomial(coeffs=[3.45165,0.0404845,-2.33516e-05,7.20182e-09,-9.7547e-13,-51999.8,7.63126], Tmin=(875.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-422.859,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.76335583809113 [kcal/mol] +Sf298: 77.16458369945911 [cal/(mol-K)] +O 12.48253148 10.02213539 10.02213539 +O 10.69887437 12.08759549 12.08759549 +C 12.33954354 11.27257089 11.27257089 +C 10.91907144 11.81307733 11.81307733 +C 13.41700604 12.27523015 12.27523015 +H 12.47468306 11.01694637 11.01694637 +H 10.8021059 12.72847704 12.72847704 +H 10.20637775 11.06270852 11.06270852 +H 13.32592929 12.52469679 12.52469679 +H 14.4041693 11.84608561 11.84608561 +H 13.33345482 13.20095974 13.20095974 +H 9.75739917 12.2415488 12.2415488 +H 12.19612756 10.17758105 10.17758105 +""", +) + + +entry( + index = 786, + label = "C=NC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27615,0.0418989,-6.26187e-05,5.10634e-08,-1.66284e-11,23099.7,29.406], Tmin=(298.15,'K'), Tmax=(748.285,'K')), NASAPolynomial(coeffs=[3.85597,0.0144659,-7.62932e-06,2.07397e-09,-2.61804e-13,22331.6,6.13445], Tmin=(748.285,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(192.042,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.932017678573864 [kcal/mol] +Sf298: 64.10489634748413 [cal/(mol-K)] +N 11.87422381 10.05676884 10.05676884 +N 13.8659554 11.27394021 11.27394021 +C 10.77723323 10.61894423 10.61894423 +C 12.89693702 10.77294301 10.77294301 +H 10.60175729 11.6942066 11.6942066 +H 9.98727338 9.98518903 9.98518903 +""", +) + + +entry( + index = 787, + label = "[O-]N=[NH+]C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98248,0.0811197,-0.000102772,7.17586e-08,-2.03906e-11,-24253,43.4022], Tmin=(298.15,'K'), Tmax=(834.781,'K')), NASAPolynomial(coeffs=[5.44931,0.0359265,-2.15669e-05,6.90816e-09,-9.69551e-13,-25827.7,-0.397678], Tmin=(834.781,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.993,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00292942,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.93582904526504 [kcal/mol] +Sf298: 81.31012173776722 [cal/(mol-K)] +O 11.96268839 12.72596706 12.72596706 +O 15.36548062 11.09511363 11.09511363 +N 13.29742076 11.17033351 11.17033351 +N 14.27701558 11.65985421 11.65985421 +C 12.01972496 11.8666612 11.8666612 +C 10.86780928 10.88359146 10.88359146 +H 11.95660111 12.44622396 12.44622396 +H 9.92560812 11.42884456 11.42884456 +H 10.96624928 10.29631267 10.29631267 +H 10.85276176 10.20885811 10.20885811 +H 13.55546997 10.45584485 10.45584485 +H 12.6338705 13.41566613 13.41566613 +""", +) + + +entry( + index = 788, + label = "NNC#N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70958,0.0499435,-7.54839e-05,6.09764e-08,-1.9447e-11,26503.8,31.4176], Tmin=(298.15,'K'), Tmax=(767.489,'K')), NASAPolynomial(coeffs=[4.93418,0.0153171,-7.80801e-06,2.18992e-09,-2.97768e-13,25484.1,1.12355], Tmin=(767.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(220.198,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 54.960555938017606 [kcal/mol] +Sf298: 66.98679889124465 [cal/(mol-K)] +N 11.84658474 10.9647606 10.9647606 +N 10.62840732 10.63210713 10.63210713 +N 13.96858674 11.03825069 11.03825069 +C 12.99685539 10.97444958 10.97444958 +H 11.88534637 10.52385977 10.52385977 +H 10.82348767 9.92399845 9.92399845 +H 10.32623556 11.47272472 11.47272472 +""", +) + + +entry( + index = 789, + label = "CC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90874,0.0711153,-9.72498e-05,7.27468e-08,-2.19675e-11,-39212.3,38.9285], Tmin=(298.15,'K'), Tmax=(794.942,'K')), NASAPolynomial(coeffs=[5.57926,0.028404,-1.66539e-05,5.15416e-09,-7.09688e-13,-40561.8,-0.072991], Tmin=(794.942,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.691,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00241282,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.81086687125192 [kcal/mol] +Sf298: 79.15017053406818 [cal/(mol-K)] +O 11.37958896 10.179639 10.179639 +O 14.18685176 12.6106219 12.6106219 +C 10.86846429 11.96208627 11.96208627 +C 11.79503931 10.98215465 10.98215465 +C 13.2309757 10.98912945 10.98912945 +C 13.76145119 11.84051417 11.84051417 +H 10.55841979 11.53671004 11.53671004 +H 9.98077566 12.10926327 12.10926327 +H 11.34620313 12.92421724 12.92421724 +H 13.88302659 10.26714329 10.26714329 +""", +) + + +entry( + index = 790, + label = "O=COC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28132,0.0503863,-8.14523e-05,6.77251e-08,-2.21032e-11,-25633.4,30.6756], Tmin=(298.15,'K'), Tmax=(749.488,'K')), NASAPolynomial(coeffs=[5.58345,0.0137514,-8.13682e-06,2.51522e-09,-3.53003e-13,-26662.5,-0.463776], Tmin=(749.488,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.927,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137916,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.43489501096905 [kcal/mol] +Sf298: 70.20435877807144 [cal/(mol-K)] +O 12.07967025 9.99477826 9.99477826 +O 10.84260294 11.66569701 11.66569701 +N 14.21829305 10.67487157 10.67487157 +C 10.89053767 10.7393685 10.7393685 +C 13.19309749 10.38267161 10.38267161 +H 10.09507856 10.27117164 10.27117164 +""", +) + + +entry( + index = 791, + label = "1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.106731,0.0236462,-1.17628e-05,1.48775e-09,5.41388e-13,-15954,8.25325], Tmin=(298.15,'K'), Tmax=(887.936,'K')), NASAPolynomial(coeffs=[-0.0432218,0.024183,-1.40596e-05,4.25581e-09,-5.31804e-13,-15997.7,7.77174], Tmin=(887.936,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.1,'kJ/mol'), Cp0=(8.31477,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.880579391920495 [kcal/mol] +Sf298: 28.185856340987208 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01522294 1.63583506 12.62457716 +Pt 2.82778967 1.6275274 12.58327368 +Pt 5.67796815 1.64240027 12.63852918 +Pt 1.41032978 4.08375017 12.5984354 +Pt 4.24006174 4.08602919 12.59838356 +Pt 7.07210147 4.06899847 12.63095254 +Pt 2.82598167 6.53336575 12.59917577 +Pt 5.66043982 6.53511948 12.58773438 +Pt 8.48692185 6.53805958 12.58590655 +Pt -0.00324569 -0.02856499 14.9199032 +Pt 2.81757207 -0.00894661 14.93147155 +Pt 5.6368833 -0.03237643 14.91879032 +Pt 1.42253111 2.44363642 14.91413829 +Pt 4.20540838 2.4460082 14.91065839 +Pt 7.05180432 2.43702722 15.04315732 +Pt 2.81621265 4.89539674 14.93994611 +Pt 5.63804572 4.91357288 14.9250236 +Pt 8.49016401 4.91372001 14.91980449 +N 7.24473148 2.46656983 17.21635677 +C 6.06715335 2.13323573 18.06273836 +H 6.33056334 2.19705186 19.12265944 +H 5.26367286 2.83168182 17.83642307 +H 5.73801768 1.12380559 17.8216745 +H 8.01247076 1.82369525 17.40221978 +H 7.58477941 3.40370379 17.42449836 + + The two lowest frequencies, 27.5 and 75.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 792, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40803,0.0857433,-8.21652e-05,4.59479e-08,-1.10413e-11,-22274,49.6892], Tmin=(298.15,'K'), Tmax=(932.694,'K')), NASAPolynomial(coeffs=[2.02816,0.0538448,-3.0853e-05,9.26283e-09,-1.20594e-12,-23660.9,14.3338], Tmin=(932.694,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.762,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396403,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.17066828466214 [kcal/mol] +Sf298: 81.80517955784265 [cal/(mol-K)] +O 10.25599391 12.17575346 12.17575346 +C 12.35586877 10.94778058 10.94778058 +C 11.67042037 12.30237223 12.30237223 +C 16.13472584 12.02628861 12.02628861 +C 13.84827239 10.98765815 10.98765815 +C 14.65180982 12.05111332 12.05111332 +H 12.1187861 10.32849599 10.32849599 +H 11.90194307 10.42704534 10.42704534 +H 11.86055761 12.93482369 12.93482369 +H 12.04919315 12.82472933 12.82472933 +H 16.48146078 11.02461622 11.02461622 +H 16.67902566 12.35501556 12.35501556 +H 16.4176837 12.70838941 12.70838941 +H 14.29662349 10.02758257 10.02758257 +H 14.23523235 13.02344949 13.02344949 +H 9.86107769 11.74214701 11.74214701 +""", +) + + +entry( + index = 793, + label = "C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4442,0.0479629,-5.62784e-05,3.77534e-08,-1.0534e-11,-13261.1,35.1962], Tmin=(298.15,'K'), Tmax=(839.22,'K')), NASAPolynomial(coeffs=[2.49078,0.0244411,-1.4236e-05,4.35537e-09,-5.84872e-13,-14089.4,12.2528], Tmin=(839.22,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.142,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.416309719336972 [kcal/mol] +Sf298: 66.32841611260656 [cal/(mol-K)] +O 10.42351983 10.24476925 10.24476925 +C 12.18556818 11.87804209 11.87804209 +C 13.22502253 11.03955439 11.03955439 +C 10.77633469 11.41180084 11.41180084 +H 12.33266305 12.95269252 12.95269252 +H 13.06242118 9.96965955 9.96965955 +H 14.24566361 11.39835714 11.39835714 +H 10.01867205 12.22068577 12.22068577 +""", +) + + +entry( + index = 794, + label = "NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55358,0.0525472,-6.2494e-05,4.32656e-08,-1.24636e-11,-19231.1,36.1686], Tmin=(298.15,'K'), Tmax=(819.499,'K')), NASAPolynomial(coeffs=[2.81676,0.0263313,-1.4503e-05,4.22003e-09,-5.50719e-13,-20111.2,11.3295], Tmin=(819.499,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.752,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.029427085842606 [kcal/mol] +Sf298: 69.27773069432114 [cal/(mol-K)] +O 11.05857916 9.93374716 9.93374716 +N 13.53713626 11.37004324 11.37004324 +C 12.22514807 11.93740976 11.93740976 +C 11.00929503 11.06747635 11.06747635 +H 12.15301764 12.24605094 12.24605094 +H 12.09916596 12.86630695 12.86630695 +H 13.6359521 10.49114117 10.49114117 +H 13.61658269 11.13092562 11.13092562 +H 10.03087632 11.55560851 11.55560851 +""", +) + + +entry( + index = 795, + label = "O=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.32685,0.0498654,-6.20925e-05,4.38338e-08,-1.27369e-11,-42549.9,34.8415], Tmin=(298.15,'K'), Tmax=(815.429,'K')), NASAPolynomial(coeffs=[3.06419,0.0234216,-1.34507e-05,4.06778e-09,-5.45743e-13,-43429.2,9.93264], Tmin=(815.429,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.503,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189575,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.4620891925898 [kcal/mol] +Sf298: 67.66374943861088 [cal/(mol-K)] +O 13.25886491 10.82459495 10.82459495 +O 10.81679483 9.62720382 9.62720382 +C 12.18501757 11.27706589 11.27706589 +C 10.89733817 10.5349321 10.5349321 +H 11.99725256 12.34778632 12.34778632 +H 12.41985264 11.17482308 11.17482308 +H 10.02024617 10.86486742 10.86486742 +H 12.91384435 10.09739676 10.09739676 +""", +) + + +entry( + index = 796, + label = "O=C(O)OOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94777,0.0932679,-0.000139364,1.04245e-07,-3.06003e-11,-118389,43.7372], Tmin=(298.15,'K'), Tmax=(821.382,'K')), NASAPolynomial(coeffs=[9.44944,0.0280289,-2.02314e-05,7.55711e-09,-1.17341e-12,-120590,-18.2611], Tmin=(821.382,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-985.284,'kJ/mol'), Cp0=(0.00034481,'J/(mol*K)'), CpInf=(0.00241327,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -231.43396673972865 [kcal/mol] +Sf298: 86.86367375868288 [cal/(mol-K)] +O 12.90043074 10.03856482 10.03856482 +O 14.08984352 9.97365168 9.97365168 +O 10.91231201 10.85956743 10.85956743 +O 16.06822546 10.76540183 10.76540183 +O 12.17378873 11.62512741 11.62512741 +O 14.81290739 11.78720078 11.78720078 +C 12.00195428 10.94000259 10.94000259 +C 14.9836738 10.95927662 10.95927662 +H 10.27007733 11.4984734 11.4984734 +H 16.70832931 11.45346576 11.45346576 +""", +) + + +entry( + index = 797, + label = "CC(O)=CC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91406,0.0765894,-9.18287e-05,6.19922e-08,-1.72711e-11,-42412.6,42.6131], Tmin=(298.15,'K'), Tmax=(843.045,'K')), NASAPolynomial(coeffs=[4.32915,0.0374787,-2.2242e-05,6.96532e-09,-9.53613e-13,-43802.5,4.2516], Tmin=(843.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.054,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293011,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.22544400696837 [kcal/mol] +Sf298: 78.64048581741908 [cal/(mol-K)] +O 12.04562971 13.50041607 13.50041607 +O 14.88865409 10.31032879 10.31032879 +C 10.87243631 11.55642806 11.55642806 +C 12.16269846 12.29032794 12.29032794 +C 13.41211794 11.90032213 11.90032213 +C 13.74335715 10.64713872 10.64713872 +H 10.38175225 11.37360455 11.37360455 +H 11.01144865 10.60055416 10.60055416 +H 10.19313441 12.16122035 12.16122035 +H 14.23989055 12.56222063 12.56222063 +H 12.89891754 9.96647887 9.96647887 +H 11.11685162 13.68286646 13.68286646 +""", +) + + +entry( + index = 798, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.44568,0.0295665,-3.32906e-05,2.31389e-08,-6.81125e-12,5197,28.4519], Tmin=(298.15,'K'), Tmax=(803.842,'K')), NASAPolynomial(coeffs=[1.30057,0.0159022,-7.79489e-06,1.99604e-09,-2.36317e-13,4755.45,15.8022], Tmin=(803.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.717,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.580953496317616 [kcal/mol] +Sf298: 55.123245804653635 [cal/(mol-K)] +C 11.98368844 11.02358252 11.02358252 +C 10.66748276 10.90284967 10.90284967 +H 12.43110649 11.92371441 11.92371441 +H 12.66677758 10.22793661 10.22793661 +H 9.98814597 11.70056625 11.70056625 +H 10.21853759 10.00382962 10.00382962 +""", +) + + +entry( + index = 799, + label = "CC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05555,0.0568107,-6.41176e-05,4.21052e-08,-1.15551e-11,12375.4,37.6035], Tmin=(298.15,'K'), Tmax=(852.194,'K')), NASAPolynomial(coeffs=[2.68965,0.0298437,-1.66505e-05,4.97144e-09,-6.61326e-13,11396.2,10.8052], Tmin=(852.194,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.703,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.82592176391383 [kcal/mol] +Sf298: 68.81110245075634 [cal/(mol-K)] +N 13.89380276 11.13118017 11.13118017 +N 13.06542187 12.22187788 12.22187788 +C 11.10338208 10.68400601 10.68400601 +C 11.80096677 12.00806345 12.00806345 +H 11.48016087 9.96214874 9.96214874 +H 11.25255964 10.237802 10.237802 +H 10.03028484 10.79628497 10.79628497 +H 11.20999534 12.89303651 12.89303651 +H 13.49554284 10.35546833 10.35546833 +H 14.76360301 11.44401433 11.44401433 +""", +) + + +entry( + index = 800, + label = "CN=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20071,0.0712139,-9.45323e-05,6.82246e-08,-1.99203e-11,-29828.1,39.9914], Tmin=(298.15,'K'), Tmax=(816.58,'K')), NASAPolynomial(coeffs=[5.29048,0.0296203,-1.81284e-05,5.84786e-09,-8.23535e-13,-31214.9,0.746845], Tmin=(816.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.918,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241248,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.29483525737502 [kcal/mol] +Sf298: 78.18369527504304 [cal/(mol-K)] +O 14.94120691 10.23406314 10.23406314 +O 14.87108085 11.23269118 11.23269118 +N 12.13138645 10.38384033 10.38384033 +N 12.99276169 11.23798702 11.23798702 +C 10.76507237 10.82398039 10.82398039 +C 14.34242327 10.87752059 10.87752059 +H 10.17908139 10.74036826 10.74036826 +H 10.35122215 10.1097146 10.1097146 +H 10.73350397 11.84038655 11.84038655 +H 15.87743085 10.12019156 10.12019156 +""", +) + + +entry( + index = 801, + label = "CNCC", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.74683,0.0608651,-5.29919e-05,2.85616e-08,-6.9049e-12,-3092.03,41.9384], Tmin=(298.15,'K'), Tmax=(909.492,'K')), NASAPolynomial(coeffs=[0.46694,0.0423304,-2.24192e-05,6.14872e-09,-7.43312e-13,-3858.41,22.0096], Tmin=(909.492,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.4497,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318807,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.816308114612422 [kcal/mol] +Sf298: 72.7625238491285 [cal/(mol-K)] +N 11.80594709 12.31204709 12.31204709 +C 13.11416129 12.11647107 12.11647107 +C 13.99368718 10.98056561 10.98056561 +C 10.85477351 11.21460871 11.21460871 +H 13.66042859 13.06119287 13.06119287 +H 12.93685713 11.956061 11.956061 +H 13.54233158 9.99813409 9.99813409 +H 14.9670278 10.98079273 10.98079273 +H 14.16990535 11.11052322 11.11052322 +H 10.6536937 11.0943794 11.0943794 +H 9.91397152 11.4737401 11.4737401 +H 11.18321464 10.24024533 10.24024533 +H 11.93060521 12.50144569 12.50144569 +""", +) + + +entry( + index = 802, + label = "NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0187,0.0468908,-6.60268e-05,5.01761e-08,-1.51473e-11,3926.5,31.8377], Tmin=(298.15,'K'), Tmax=(804.344,'K')), NASAPolynomial(coeffs=[4.16036,0.0161628,-8.72377e-06,2.68218e-09,-3.85859e-13,2932.47,3.37258], Tmin=(804.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(32.1347,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.769781763158596 [kcal/mol] +Sf298: 63.17621461745514 [cal/(mol-K)] +O 10.20825173 10.4542863 10.4542863 +N 11.23361441 11.53005109 11.53005109 +N 12.46086028 11.06760139 11.06760139 +H 10.85597089 12.14892344 12.14892344 +H 12.90441583 10.51895631 10.51895631 +H 12.38091 10.49371309 10.49371309 +H 10.09985133 10.07109574 10.07109574 +""", +) + + +entry( + index = 803, + label = "C=COC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22083,0.0920378,-0.00010222,6.43383e-08,-1.68997e-11,-46258.1,50.1817], Tmin=(298.15,'K'), Tmax=(880.019,'K')), NASAPolynomial(coeffs=[4.15059,0.0494397,-2.96083e-05,9.32836e-09,-1.27154e-12,-47907.4,6.16813], Tmin=(880.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-386.795,'kJ/mol'), Cp0=(0.00034519,'J/(mol*K)'), CpInf=(0.00370556,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.45058061092801 [kcal/mol] +Sf298: 87.16048468165975 [cal/(mol-K)] +O 13.33577567 11.39467144 11.39467144 +O 12.91076348 12.45103395 12.45103395 +C 11.04405771 11.55253536 11.55253536 +C 10.7018977 10.71205437 10.71205437 +C 12.50600428 11.85668809 11.85668809 +C 14.6940172 11.68828516 11.68828516 +C 15.56651795 11.10646232 11.10646232 +H 10.66769714 11.08622323 11.08622323 +H 10.54893515 12.5286146 12.5286146 +H 11.03251318 11.19694827 11.19694827 +H 9.62102756 10.57183271 10.57183271 +H 11.16903962 9.72777112 9.72777112 +H 14.9438527 12.40365656 12.40365656 +H 16.61374063 11.36018171 11.36018171 +H 15.26566536 10.38346724 10.38346724 +""", +) + + +entry( + index = 804, + label = "CN=NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14753,0.0660159,-8.40199e-05,5.93695e-08,-1.70972e-11,14407.4,38.9212], Tmin=(298.15,'K'), Tmax=(825.373,'K')), NASAPolynomial(coeffs=[4.43744,0.0292539,-1.72045e-05,5.39723e-09,-7.47966e-13,13155.5,3.78445], Tmin=(825.373,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.781,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.335397288210597 [kcal/mol] +Sf298: 74.36432098473567 [cal/(mol-K)] +O 14.52424701 10.70944097 10.70944097 +N 13.67829 11.41655025 11.41655025 +N 12.05384943 10.95335447 10.95335447 +N 12.34163723 11.35596966 11.35596966 +C 10.62226681 11.00658815 11.00658815 +H 10.46099807 11.70265517 11.70265517 +H 10.30231403 10.01754346 10.01754346 +H 10.03375531 11.31814982 11.31814982 +H 13.89439979 11.10547887 11.10547887 +H 13.87791142 10.50159937 10.50159937 +""", +) + + +entry( + index = 805, + label = "C=CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.04412,0.0948927,-9.25092e-05,5.17609e-08,-1.23438e-11,-21009,52.0966], Tmin=(298.15,'K'), Tmax=(940.876,'K')), NASAPolynomial(coeffs=[2.53542,0.0584167,-3.43551e-05,1.05539e-08,-1.39433e-12,-22623.4,11.2284], Tmin=(940.876,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.573,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422239,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.385869255584744 [kcal/mol] +Sf298: 83.98991912658805 [cal/(mol-K)] +O 13.88878601 12.98415116 12.98415116 +C 15.41905905 11.36756587 11.36756587 +C 12.90382427 10.86340421 10.86340421 +C 16.56206351 12.32451863 12.32451863 +C 14.04018735 11.86828842 11.86828842 +C 11.4633662 11.27827991 11.27827991 +C 10.95005344 12.45185156 12.45185156 +H 15.58321076 10.38387615 10.38387615 +H 15.37283946 11.17538915 11.17538915 +H 13.11408987 10.04547709 10.04547709 +H 13.03291689 10.38699006 10.38699006 +H 16.60027513 12.53421623 12.53421623 +H 17.51715851 11.89045817 11.89045817 +H 16.43640648 13.27659701 13.27659701 +H 10.772586 10.46887828 10.46887828 +H 11.56171698 13.30333792 13.30333792 +H 9.87413127 12.56836975 12.56836975 +""", +) + + +entry( + index = 806, + label = "NC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09354,0.0595002,-8.86528e-05,7.03342e-08,-2.21159e-11,-4716.91,33.2891], Tmin=(298.15,'K'), Tmax=(774.388,'K')), NASAPolynomial(coeffs=[5.69814,0.0192528,-1.06922e-05,3.21741e-09,-4.47966e-13,-5923.65,-2.30896], Tmin=(774.388,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.468,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189589,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.662322853054785 [kcal/mol] +Sf298: 71.00984722271451 [cal/(mol-K)] +O 15.12812727 11.09789661 11.09789661 +N 10.34546956 10.54007917 10.54007917 +C 11.54437632 11.1347621 11.1347621 +C 12.70718642 10.63246944 10.63246944 +C 13.95663459 10.95909108 10.95909108 +H 11.47725347 12.06445437 12.06445437 +H 9.49712648 10.94279154 10.94279154 +H 10.2929214 9.67435571 9.67435571 +""", +) + + +entry( + index = 807, + label = "C=CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12462,0.0660291,-6.52456e-05,3.71663e-08,-9.02378e-12,15379,43.2879], Tmin=(298.15,'K'), Tmax=(927.75,'K')), NASAPolynomial(coeffs=[1.85306,0.0402556,-2.35733e-05,7.22034e-09,-9.54051e-13,14269.9,14.8975], Tmin=(927.75,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(125.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.93833218929058 [kcal/mol] +Sf298: 73.28676472428528 [cal/(mol-K)] +N 11.77768609 12.12026587 12.12026587 +C 12.66211787 11.0974081 11.0974081 +C 14.00167502 11.03351438 11.03351438 +C 14.39153067 11.76064476 11.76064476 +C 10.6241639 11.76483382 11.76483382 +H 12.20074625 10.0938408 10.0938408 +H 12.83223534 11.34313354 11.34313354 +H 14.68100124 10.29928895 10.29928895 +H 13.74510026 12.5009968 12.5009968 +H 15.37637968 11.63028701 11.63028701 +H 10.25583443 10.72960504 10.72960504 +H 9.94839842 12.51724453 12.51724453 +""", +) + + +entry( + index = 808, + label = "O=CCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17476,0.0737019,-8.16572e-05,5.10946e-08,-1.33623e-11,-62247.4,44.4423], Tmin=(298.15,'K'), Tmax=(881.064,'K')), NASAPolynomial(coeffs=[3.2457,0.0400135,-2.43034e-05,7.69748e-09,-1.04854e-12,-63555,9.58249], Tmin=(881.064,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-519.299,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -120.91125191691248 [kcal/mol] +Sf298: 78.33594807363754 [cal/(mol-K)] +O 11.85946287 10.20805099 10.20805099 +O 10.27998086 11.77988157 11.77988157 +O 12.72850764 12.99524822 12.99524822 +C 12.86512178 10.66178622 10.66178622 +C 10.55164334 10.79860867 10.79860867 +C 13.2849303 12.11785675 12.11785675 +H 12.61198883 10.48770647 10.48770647 +H 13.75688144 10.05428024 10.05428024 +H 10.46175572 11.18346027 11.18346027 +H 9.83421135 9.99692805 9.99692805 +H 14.18644111 12.3464987 12.3464987 +H 10.93968543 12.48484877 12.48484877 +""", +) + + +entry( + index = 809, + label = "C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.26404,0.0578708,-9.727e-05,8.42188e-08,-2.84055e-11,9436.16,28.6848], Tmin=(298.15,'K'), Tmax=(731.953,'K')), NASAPolynomial(coeffs=[6.82195,0.0136754,-6.68581e-06,1.70149e-09,-2.17205e-13,8252.63,-7.80107], Tmin=(731.953,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.8581,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163759,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.707665513557146 [kcal/mol] +Sf298: 69.74468660639292 [cal/(mol-K)] +O 15.69201653 10.27956807 10.27956807 +C 10.66550097 10.28072876 10.28072876 +C 11.97423025 10.25586901 10.25586901 +C 13.2458 10.21647104 10.21647104 +C 14.51871142 10.26278509 10.26278509 +H 10.16330769 10.53160269 10.53160269 +H 10.05315236 10.05157004 10.05157004 +""", +) + + +entry( + index = 810, + label = "[O-]N=[NH+]C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.89313,0.0547294,-8.11345e-05,6.34177e-08,-1.97222e-11,-16451.6,33.582], Tmin=(298.15,'K'), Tmax=(777.927,'K')), NASAPolynomial(coeffs=[5.14057,0.0185637,-1.1401e-05,3.6587e-09,-5.1798e-13,-17546,1.41462], Tmin=(777.927,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-136.992,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163751,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.176948892455425 [kcal/mol] +Sf298: 71.58716150547029 [cal/(mol-K)] +O 10.76170752 12.91941616 12.91941616 +O 14.28593132 10.97226605 10.97226605 +N 12.12208444 11.07040274 11.07040274 +N 13.34431955 11.728472 11.728472 +C 10.89490658 11.73676867 11.73676867 +H 12.15303248 10.0643197 10.0643197 +H 10.05491358 11.02607961 11.02607961 +""", +) + + +entry( + index = 811, + label = "OC(=O)ON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3718,0.0708611,-9.6951e-05,6.92086e-08,-1.97101e-11,-50922.8,39.9911], Tmin=(298.15,'K'), Tmax=(838.036,'K')), NASAPolynomial(coeffs=[5.89081,0.0266502,-1.7818e-05,6.25747e-09,-9.30798e-13,-52475.2,-3.05899], Tmin=(838.036,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-424.459,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021539,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.38505888865791 [kcal/mol] +Sf298: 75.84189380602587 [cal/(mol-K)] +O 13.27830194 11.72473198 11.72473198 +O 11.16364051 12.20045455 12.20045455 +O 11.74297701 9.98693324 9.98693324 +N 14.31927435 10.72053599 10.72053599 +C 12.03127281 11.15451516 11.15451516 +C 15.44741089 11.30971998 11.30971998 +H 15.57247904 12.38982515 12.38982515 +H 16.30852963 10.65319255 10.65319255 +H 10.27778671 11.80821184 11.80821184 +""", +) + + +entry( + index = 812, + label = "O=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0359741,0.0586764,-0.000114254,1.09046e-07,-3.98534e-11,580.938,21.4901], Tmin=(298.15,'K'), Tmax=(682.146,'K')), NASAPolynomial(coeffs=[8.59886,0.00804712,-2.93181e-06,2.58736e-10,1.28484e-14,-597.2,-16.8657], Tmin=(682.146,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.20272,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137852,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.697695165498847 [kcal/mol] +Sf298: 68.71957284116627 [cal/(mol-K)] +O 9.97579037 10.42256823 10.42256823 +O 16.19096438 10.21613284 10.21613284 +C 12.44129916 10.32349731 10.32349731 +C 13.72688687 10.28460665 10.28460665 +C 11.16044384 10.37914266 10.37914266 +C 15.00697737 10.25301884 10.25301884 +""", +) + + +entry( + index = 813, + label = "CCCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50159,0.0692127,-6.01818e-05,3.1017e-08,-7.0483e-12,2677.33,45.5427], Tmin=(298.15,'K'), Tmax=(958.503,'K')), NASAPolynomial(coeffs=[0.64227,0.0477471,-2.65905e-05,7.65406e-09,-9.54875e-13,1691.21,20.9444], Tmin=(958.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.0483,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.821638784410187 [kcal/mol] +Sf298: 75.73171091528378 [cal/(mol-K)] +N 13.56025651 11.27431147 11.27431147 +C 11.82485871 12.26764471 12.26764471 +C 12.87736659 11.16333833 11.16333833 +C 10.67190059 12.20958318 12.20958318 +C 14.82938505 11.29062989 11.29062989 +H 12.32260534 13.24159124 13.24159124 +H 11.43195064 12.17877723 12.17877723 +H 13.58665737 11.17700059 11.17700059 +H 12.3698532 10.19076265 10.19076265 +H 11.03419411 12.33480202 12.33480202 +H 9.93995399 12.99437244 12.99437244 +H 10.15418072 11.24742701 11.24742701 +H 15.35511044 11.3714532 11.3714532 +H 15.44583332 11.22310118 11.22310118 +""", +) + + +entry( + index = 814, + label = "NCNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20002,0.0654089,-8.25394e-05,5.78002e-08,-1.64942e-11,3749.32,39.3661], Tmin=(298.15,'K'), Tmax=(832.092,'K')), NASAPolynomial(coeffs=[4.34347,0.0291438,-1.71607e-05,5.41589e-09,-7.54487e-13,2494.02,4.36017], Tmin=(832.092,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.101,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241253,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.09123341270976 [kcal/mol] +Sf298: 74.40009825387529 [cal/(mol-K)] +O 14.96499802 12.7705794 12.7705794 +N 13.32193832 11.60820908 11.60820908 +N 10.95965058 11.83493375 11.83493375 +N 13.95470029 12.11330096 12.11330096 +C 12.03105525 10.96529181 10.96529181 +H 12.00966836 10.04668878 10.04668878 +H 11.98353798 10.69867592 10.69867592 +H 13.64620918 11.90417507 11.90417507 +H 10.74961428 12.56224646 12.56224646 +H 10.11069984 11.30406607 11.30406607 +""", +) + + +entry( + index = 815, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.41667,0.034897,-4.07726e-05,2.44774e-08,-5.87884e-12,22434.3,13.2588], Tmin=(298.15,'K'), Tmax=(970.709,'K')), NASAPolynomial(coeffs=[3.3085,0.0154273,-1.0689e-05,3.81793e-09,-5.58492e-13,21516.9,-9.39726], Tmin=(970.709,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(185.29,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.19755049343449 [kcal/mol] +Sf298: 27.78341056638055 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01958551 1.6492287 12.62185541 +Pt 2.85994631 1.65121464 12.59870264 +Pt 5.67273728 1.67017444 12.67005368 +Pt 1.44682292 4.09129563 12.57612689 +Pt 4.28282879 4.07761584 12.67002844 +Pt 7.090439 4.09368656 12.62334856 +Pt 2.84695622 6.5475945 12.58475898 +Pt 5.66537574 6.51423983 12.62181447 +Pt 8.51340086 6.5631609 12.57611626 +Pt 0.04521496 0.0260424 14.93633847 +Pt 2.84821542 -0.00747635 14.89588676 +Pt 5.74523103 0.02024564 14.91285471 +Pt 1.41758893 2.47036985 14.895844 +Pt 4.18272326 2.414865 15.06088771 +Pt 7.18635009 2.54400007 15.12486176 +Pt 2.89017421 4.96538506 14.91283252 +Pt 5.79640711 4.95164245 15.1248073 +Pt 8.62038947 4.97699554 14.86593257 +C 5.61059447 3.23938 17.56415591 +C 6.62186592 3.82328829 16.68967803 +C 4.6401312 2.67900364 16.82304202 +H 5.66067774 3.2682357 18.64753588 +H 7.45044829 4.30152529 17.21701322 + + The two lowest frequencies, 51.9 and 91.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 816, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.518597,0.0239242,-2.7796e-05,1.7272e-08,-4.35319e-12,-27396.1,8.8794], Tmin=(298.15,'K'), Tmax=(922.255,'K')), NASAPolynomial(coeffs=[2.36521,0.0114167,-7.45343e-06,2.56724e-09,-3.67148e-13,-27928,-4.79994], Tmin=(922.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-228.499,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.06150561689286 [kcal/mol] +Sf298: 23.774709140771424 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01140242 1.65187785 12.64417204 +Pt 2.82482256 1.63071294 12.56791005 +Pt 5.69416618 1.65343787 12.61805196 +Pt 1.44341624 4.08901119 12.58188809 +Pt 4.27912948 4.10452785 12.61811417 +Pt 7.08960259 4.09322857 12.62998147 +Pt 2.85053285 6.54967644 12.60283059 +Pt 5.67193081 6.51997819 12.64414325 +Pt 8.5097113 6.56140458 12.58179174 +Pt 0.03590607 0.02067151 14.94687566 +Pt 2.86131796 0.01658903 14.92313035 +Pt 5.70819228 0.03432144 14.92610627 +Pt 1.44507982 2.4695956 14.92325458 +Pt 4.22234399 2.43772611 14.86965682 +Pt 7.11331927 2.51174311 15.13426099 +Pt 2.88386808 4.92624511 14.92625787 +Pt 5.73184351 4.90451754 15.13419379 +Pt 8.5968135 4.96339612 14.86994055 +O 5.6179555 3.24368541 17.62854333 +C 6.46185614 3.73093571 16.69276414 +H 7.28956814 4.2087471 17.2206344 +H 4.85546847 2.8034975 17.19173151 + + The two lowest frequencies, 75.8 and 97.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 817, + label = "COCOOC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10006,0.0807328,-8.97287e-05,5.91443e-08,-1.65492e-11,-38366.8,45.3341], Tmin=(298.15,'K'), Tmax=(830.026,'K')), NASAPolynomial(coeffs=[3.30797,0.0450299,-2.52025e-05,7.31375e-09,-9.36956e-13,-39596.5,10.9753], Tmin=(830.026,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.486,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00344538,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.903911082479 [kcal/mol] +Sf298: 84.53381027531348 [cal/(mol-K)] +O 14.57299295 10.90931577 10.90931577 +O 12.41943298 11.73902388 11.73902388 +O 11.8395431 10.63588444 10.63588444 +C 13.71439083 11.95840764 11.95840764 +C 15.82882719 10.92202408 10.92202408 +C 10.45159088 10.9388152 10.9388152 +H 13.72861947 12.05593625 12.05593625 +H 13.99237949 12.91048123 12.91048123 +H 9.99031898 10.96613738 10.96613738 +H 10.03548425 10.10652802 10.10652802 +H 10.27402476 11.88220876 11.88220876 +H 15.69619335 10.86297707 10.86297707 +H 16.4112387 11.82164528 11.82164528 +H 16.37211107 10.04278757 10.04278757 +""", +) + + +entry( + index = 818, + label = "[O-]N=[NH+]C=CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14332,0.0765265,-8.96552e-05,5.87241e-08,-1.58776e-11,6817.1,43.6552], Tmin=(298.15,'K'), Tmax=(863.847,'K')), NASAPolynomial(coeffs=[4.12423,0.0382411,-2.31705e-05,7.41111e-09,-1.02636e-12,5388.83,4.9797], Tmin=(863.847,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(55.0542,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.489378382778952 [kcal/mol] +Sf298: 78.21854342451856 [cal/(mol-K)] +O 14.88446911 10.3935741 10.3935741 +N 14.16391018 12.44408226 12.44408226 +N 15.20700964 11.56810798 11.56810798 +C 10.59773807 11.03495135 11.03495135 +C 12.08670094 11.11277095 11.11277095 +C 12.77536829 12.24177762 12.24177762 +H 10.1614129 11.98699833 11.98699833 +H 10.33212801 10.28119373 10.28119373 +H 10.11892766 10.72311821 10.72311821 +H 12.60426267 10.21357743 10.21357743 +H 12.25555204 13.14877848 13.14877848 +H 14.51216316 13.37378656 13.37378656 +""", +) + + +entry( + index = 819, + label = "NC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05641,0.0646964,-8.22049e-05,5.84026e-08,-1.69304e-11,-17734,38.4388], Tmin=(298.15,'K'), Tmax=(820.904,'K')), NASAPolynomial(coeffs=[4.31506,0.0287794,-1.6579e-05,5.10978e-09,-7.01306e-13,-18944.3,4.33009], Tmin=(820.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.414,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.57048843429922 [kcal/mol] +Sf298: 73.79974734096487 [cal/(mol-K)] +O 14.75195518 12.63807904 12.63807904 +N 10.71496242 11.61032021 11.61032021 +C 13.07890099 11.06919709 11.06919709 +C 12.01403927 11.90220058 11.90220058 +C 14.42932664 11.51838701 11.51838701 +H 12.94644881 10.04849669 10.04849669 +H 12.19622644 12.91212868 12.91212868 +H 15.2143471 10.75146453 10.75146453 +H 10.43038883 10.69379706 10.69379706 +H 9.99323108 12.28128037 12.28128037 +""", +) + + +entry( + index = 820, + label = "CC(=CN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68626,0.0766788,-9.74104e-05,6.941e-08,-2.01238e-11,-18859.8,40.7504], Tmin=(298.15,'K'), Tmax=(823.647,'K')), NASAPolynomial(coeffs=[5.21316,0.0334579,-1.86953e-05,5.69533e-09,-7.84045e-13,-20325.7,-0.457225], Tmin=(823.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.006,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.34979146962783 [kcal/mol] +Sf298: 77.1973138473261 [cal/(mol-K)] +O 13.44324296 13.21368658 13.21368658 +N 10.58464541 10.80780294 10.80780294 +C 13.69052537 10.87193914 10.87193914 +C 12.74264507 12.01686672 12.01686672 +C 11.40051684 11.96871488 11.96871488 +H 13.17766283 9.94413334 9.94413334 +H 14.25168195 10.70864085 10.70864085 +H 14.4180205 11.08549991 11.08549991 +H 10.83289311 12.88775462 12.88775462 +H 9.78283907 10.91130769 10.91130769 +H 11.08413765 9.96706882 9.96706882 +H 12.8121254 13.93815387 13.93815387 +""", +) + + +entry( + index = 821, + label = "CC(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87587,0.0908467,-0.00011261,7.5501e-08,-2.05443e-11,-102924,47.414], Tmin=(298.15,'K'), Tmax=(865.539,'K')), NASAPolynomial(coeffs=[5.94979,0.0408168,-2.59072e-05,8.71913e-09,-1.2551e-12,-104798,-3.25022], Tmin=(865.539,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-857.638,'kJ/mol'), Cp0=(0.000344749,'J/(mol*K)'), CpInf=(0.00318918,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -201.10013087122235 [kcal/mol] +Sf298: 84.12529779636633 [cal/(mol-K)] +O 12.89379676 11.67321505 11.67321505 +O 11.25943666 10.26345831 10.26345831 +O 15.07752916 11.58560997 11.58560997 +O 13.94832598 9.87636228 9.87636228 +C 11.5712963 11.05231249 11.05231249 +C 10.60651034 12.19484063 12.19484063 +C 13.95705777 10.92966417 10.92966417 +H 11.64035886 10.36450712 10.36450712 +H 10.59125417 12.87572634 12.87572634 +H 10.90014172 12.76079762 12.76079762 +H 9.60582853 11.79050907 11.79050907 +H 11.09440422 10.84638948 10.84638948 +H 15.82301145 11.03956256 11.03956256 +""", +) + + +entry( + index = 822, + label = "COCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.23095,0.078347,-8.28708e-05,5.21028e-08,-1.40313e-11,-62589.6,46.4525], Tmin=(298.15,'K'), Tmax=(852.044,'K')), NASAPolynomial(coeffs=[2.64654,0.0460576,-2.60219e-05,7.61914e-09,-9.78278e-13,-63761.5,14.3743], Tmin=(852.044,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-522.074,'kJ/mol'), Cp0=(0.000345101,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -121.23266754297951 [kcal/mol] +Sf298: 84.35322973973794 [cal/(mol-K)] +O 14.16401313 11.84335218 11.84335218 +O 11.97423738 12.30931539 12.30931539 +O 16.45094523 11.60395547 11.60395547 +C 12.91582307 11.37280852 11.37280852 +C 15.25691592 11.02284721 11.02284721 +C 10.6338347 11.95743613 11.95743613 +H 12.9014436 11.31326116 11.31326116 +H 12.70253186 10.36939461 10.36939461 +H 15.2059979 10.03491603 10.03491603 +H 15.22987794 10.91402262 10.91402262 +H 9.99761141 12.73263325 12.73263325 +H 10.49111948 11.92425181 11.92425181 +H 10.35344879 10.98608145 10.98608145 +H 16.52567091 12.4804802 12.4804802 +""", +) + + +entry( + index = 823, + label = "CCN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81704,0.0685514,-6.91724e-05,4.22815e-08,-1.12052e-11,12563.7,42.8573], Tmin=(298.15,'K'), Tmax=(859.705,'K')), NASAPolynomial(coeffs=[1.84942,0.0421862,-2.317e-05,6.60778e-09,-8.31143e-13,11589.4,16.3766], Tmin=(859.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.887,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318854,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.697625354691468 [kcal/mol] +Sf298: 77.14145015280523 [cal/(mol-K)] +N 12.664999 11.47653513 11.47653513 +N 11.84017072 11.58530212 11.58530212 +C 14.00120957 11.99730518 11.99730518 +C 15.01937711 10.85543954 10.85543954 +C 10.51249894 11.05361353 11.05361353 +H 13.97242996 12.50766596 12.50766596 +H 14.25701415 12.71993424 12.71993424 +H 16.02341306 11.25143204 11.25143204 +H 14.79854241 10.13868355 10.13868355 +H 15.01082365 10.32687226 10.32687226 +H 9.78534455 11.85299379 11.85299379 +H 10.4616784 10.6835091 10.6835091 +H 10.28267922 10.25628148 10.25628148 +""", +) + + +entry( + index = 824, + label = "C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86576,0.0602547,-7.66636e-05,5.39193e-08,-1.54696e-11,-2102.57,37.0027], Tmin=(298.15,'K'), Tmax=(826.438,'K')), NASAPolynomial(coeffs=[4.01763,0.0269391,-1.61958e-05,5.14196e-09,-7.1442e-13,-3240.32,5.10641], Tmin=(826.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.3981,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.7057553023074672 [kcal/mol] +Sf298: 70.88996200535185 [cal/(mol-K)] +O 9.31428408 11.17015473 11.17015473 +C 11.59677083 11.18849246 11.18849246 +C 10.48311899 10.9465963 10.9465963 +C 14.05921994 10.67999385 10.67999385 +C 12.84606294 10.94277361 10.94277361 +H 11.33537174 11.58390144 11.58390144 +H 10.78338377 10.54912747 10.54912747 +H 14.66410498 11.43585421 11.43585421 +H 14.50770075 9.7065699 9.7065699 +""", +) + + +entry( + index = 825, + label = "O=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4447,0.0546298,-9.00491e-05,7.43142e-08,-2.38992e-11,-38506.6,31.6838], Tmin=(298.15,'K'), Tmax=(760.986,'K')), NASAPolynomial(coeffs=[6.42691,0.0132556,-8.49833e-06,2.87381e-09,-4.30441e-13,-39704.7,-4.1424], Tmin=(760.986,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-319.978,'kJ/mol'), Cp0=(0.000344758,'J/(mol*K)'), CpInf=(0.00137797,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.86543584051267 [kcal/mol] +Sf298: 72.22100491546621 [cal/(mol-K)] +O 12.66353885 9.95968897 9.95968897 +O 12.96634108 11.76613947 11.76613947 +O 10.13560037 10.53275253 10.53275253 +N 10.79584453 11.25253907 11.25253907 +C 12.28440555 11.00980635 11.00980635 +H 13.63447869 9.88047017 9.88047017 +""", +) + + +entry( + index = 826, + label = "C=C(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44456,0.0772177,-0.000108355,7.99033e-08,-2.34292e-11,-30306.7,39.3408], Tmin=(298.15,'K'), Tmax=(820.377,'K')), NASAPolynomial(coeffs=[6.77754,0.0273805,-1.72382e-05,5.86443e-09,-8.68497e-13,-31984.1,-7.95181], Tmin=(820.377,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-252.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.06046719141237 [kcal/mol] +Sf298: 76.65680355358936 [cal/(mol-K)] +O 11.890583 11.78267951 11.78267951 +O 15.27928653 11.15327245 11.15327245 +C 12.02746882 10.98647315 10.98647315 +C 13.40497072 10.57001092 10.57001092 +C 11.00567814 10.63350754 10.63350754 +C 14.39203338 10.88582525 10.88582525 +H 13.65944179 9.96107166 9.96107166 +H 9.99509508 10.97140369 10.97140369 +H 11.17290091 9.99903973 9.99903973 +H 10.95816844 12.01436295 12.01436295 +""", +) + + +entry( + index = 827, + label = "CN=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.39982,0.0827037,-9.27931e-05,6.04695e-08,-1.65464e-11,20774.6,45.3463], Tmin=(298.15,'K'), Tmax=(850.122,'K')), NASAPolynomial(coeffs=[3.71147,0.0445365,-2.54454e-05,7.65273e-09,-1.01347e-12,19395.5,7.53151], Tmin=(850.122,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(171.034,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.57010378504239 [kcal/mol] +Sf298: 82.08446851428427 [cal/(mol-K)] +N 11.91967369 11.01612687 11.01612687 +N 12.83226948 11.46338704 11.46338704 +C 15.16213893 10.9416298 10.9416298 +C 10.58171475 11.22617878 11.22617878 +C 14.1603712 11.36084782 11.36084782 +C 14.44422673 11.73178568 11.73178568 +H 14.92527577 9.94068223 9.94068223 +H 16.16946403 10.92886377 10.92886377 +H 15.13471685 11.61682462 11.61682462 +H 10.02284559 11.85406688 11.85406688 +H 10.07641569 10.25787885 10.25787885 +H 10.61170785 11.688344 11.688344 +H 13.661441 12.04912601 12.04912601 +H 15.46478615 11.75281251 11.75281251 +""", +) + + +entry( + index = 828, + label = "C=CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9599,0.063988,-8.53102e-05,6.1404e-08,-1.78023e-11,12373.4,37.9613], Tmin=(298.15,'K'), Tmax=(823.824,'K')), NASAPolynomial(coeffs=[4.89895,0.0258304,-1.58345e-05,5.18245e-09,-7.41294e-13,11078.5,1.56989], Tmin=(823.824,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.988,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00215374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.21018058397173 [kcal/mol] +Sf298: 73.29922529123387 [cal/(mol-K)] +O 13.25479746 11.61007648 11.61007648 +N 14.37491044 10.64405671 10.64405671 +N 15.46228576 11.13932918 11.13932918 +C 12.03372444 11.0323823 11.0323823 +C 10.89682231 11.70658079 11.70658079 +H 12.09808832 10.01080145 10.01080145 +H 10.87596764 12.72584719 12.72584719 +H 9.96094881 11.22427579 11.22427579 +H 15.40831818 12.12457074 12.12457074 +""", +) + + +entry( + index = 829, + label = "CCC=C(C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.18684,0.0883132,-9.05455e-05,5.4552e-08,-1.4008e-11,-26609.2,48.3316], Tmin=(298.15,'K'), Tmax=(889.453,'K')), NASAPolynomial(coeffs=[2.85677,0.0521406,-2.95439e-05,8.83065e-09,-1.1572e-12,-28040.1,10.4679], Tmin=(889.453,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.512,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396433,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.54376348641272 [kcal/mol] +Sf298: 82.53299777951585 [cal/(mol-K)] +O 14.35530642 13.13727271 13.13727271 +C 11.65706311 12.17102049 12.17102049 +C 10.72344361 11.76490776 11.76490776 +C 15.37828762 10.93015933 10.93015933 +C 14.15091362 11.79086955 11.79086955 +C 12.91156891 11.34774469 11.34774469 +H 11.11393511 12.05042019 12.05042019 +H 11.90611355 13.23035571 13.23035571 +H 9.7982957 12.34704026 12.34704026 +H 11.20886816 11.92590967 11.92590967 +H 10.45533592 10.7064242 10.7064242 +H 15.13253818 9.89709348 9.89709348 +H 15.84392341 10.94547195 10.94547195 +H 16.12574847 11.2799873 11.2799873 +H 12.80475771 10.28588532 10.28588532 +H 15.30012211 13.29587718 13.29587718 +""", +) + + +entry( + index = 830, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11102,0.0404342,-2.70549e-05,7.42645e-09,3.57708e-14,-9859.46,16.2496], Tmin=(298.15,'K'), Tmax=(869.516,'K')), NASAPolynomial(coeffs=[-0.0657145,0.0339913,-2.10571e-05,6.75092e-09,-8.97948e-13,-10327.3,6.02344], Tmin=(869.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.7393,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.720282303388505 [kcal/mol] +Sf298: 30.079631240873116 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02562566 1.6362579 12.61630594 +Pt 2.83875553 1.61942995 12.57119322 +Pt 5.67830863 1.63179365 12.64204256 +Pt 1.39145397 4.09117392 12.61786054 +Pt 4.22638185 4.07489682 12.58287784 +Pt 7.07404772 4.07772188 12.62619401 +Pt 2.81931719 6.53340643 12.60389997 +Pt 5.65396274 6.54611569 12.5824139 +Pt 8.49236002 6.505936 12.64485035 +Pt -0.03286352 -0.00138578 14.92592133 +Pt 2.81631701 -0.01879812 14.92634449 +Pt 5.63647542 -0.01358705 14.95258313 +Pt 1.45140253 2.41000591 14.86471983 +Pt 4.23251508 2.43809644 14.92449906 +Pt 7.05128261 2.47105712 15.11049727 +Pt 2.7942678 4.89732044 14.93007491 +Pt 5.57312772 4.93414523 14.86623055 +Pt 8.44170092 4.86338731 15.12840022 +C 8.58650644 3.11683429 17.74133437 +C 9.06956846 4.20615283 18.71348563 +C 7.6925098 3.67523991 16.66010199 +H 9.44796015 2.57730989 17.32876375 +H 7.98894884 2.37393669 18.28990727 +H 8.22660348 4.77066637 19.12066871 +H 9.73593788 4.90797035 18.20762532 +H 9.61053616 3.7506607 19.54550235 +H 6.83234872 4.19128484 17.10395069 + + The two lowest frequencies, 0.0 and 75.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 831, + label = "O=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83544,0.0529567,-7.76157e-05,6.06949e-08,-1.89486e-11,-33417.1,33.1121], Tmin=(298.15,'K'), Tmax=(774.699,'K')), NASAPolynomial(coeffs=[4.81627,0.0186121,-1.11168e-05,3.4695e-09,-4.81685e-13,-34447.7,2.7195], Tmin=(774.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-278.051,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163732,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.96143582670294 [kcal/mol] +Sf298: 70.52257243829435 [cal/(mol-K)] +O 10.47575861 9.62121016 9.62121016 +O 13.971576 10.61248557 10.61248557 +C 11.73216762 11.62703827 11.62703827 +C 10.51985579 10.80421288 10.80421288 +C 12.93747817 11.10725507 11.10725507 +H 11.66497466 12.67092032 12.67092032 +H 9.60019985 11.38185595 11.38185595 +""", +) + + +entry( + index = 832, + label = "CC(N=N)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90569,0.0697106,-7.13091e-05,4.3771e-08,-1.15716e-11,14604.8,42.7706], Tmin=(298.15,'K'), Tmax=(864.307,'K')), NASAPolynomial(coeffs=[2.07162,0.0420462,-2.32953e-05,6.73452e-09,-8.58241e-13,13571.6,14.8055], Tmin=(864.307,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(119.811,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00318827,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.771466993072337 [kcal/mol] +Sf298: 76.48819413309938 [cal/(mol-K)] +N 11.24512147 10.40224345 10.40224345 +N 10.02926606 10.48355805 10.48355805 +C 12.21774679 11.42281427 11.42281427 +C 13.29979243 10.63800563 10.63800563 +C 11.64427781 12.57291152 12.57291152 +H 12.66514922 11.82210088 11.82210088 +H 14.13630204 11.29370816 11.29370816 +H 13.6697465 9.81371865 9.81371865 +H 12.89896319 10.22580132 10.22580132 +H 11.19559581 12.2248982 12.2248982 +H 10.89805089 13.15171452 13.15171452 +H 12.45480277 13.25450314 13.25450314 +H 9.79164038 11.31812943 11.31812943 +""", +) + + +entry( + index = 833, + label = "O=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.552499,0.0197522,-4.75738e-05,5.31335e-08,-2.22547e-11,4303.89,16.9527], Tmin=(298.15,'K'), Tmax=(602.246,'K')), NASAPolynomial(coeffs=[3.50194,0.0001616,1.22239e-06,-8.84961e-10,1.70116e-13,3948.65,4.21918], Tmin=(602.246,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.6139,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387777,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.976178731034851 [kcal/mol] +Sf298: 48.28709488732744 [cal/(mol-K)] +O 11.18552099 10.00012797 10.00012797 +O 9.95540856 9.99987203 9.99987203 +""", +) + + +entry( + index = 834, + label = "CC=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0538,0.0847762,-8.23974e-05,4.77565e-08,-1.19959e-11,-21288.3,49.1071], Tmin=(298.15,'K'), Tmax=(896.437,'K')), NASAPolynomial(coeffs=[1.96979,0.053436,-2.99558e-05,8.75615e-09,-1.11934e-12,-22547.5,15.9903], Tmin=(896.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.259,'kJ/mol'), Cp0=(0.000344738,'J/(mol*K)'), CpInf=(0.00396399,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.0851861060717 [kcal/mol] +Sf298: 84.09348596615767 [cal/(mol-K)] +O 12.74710343 10.68608395 10.68608395 +C 11.49448801 10.70416232 10.70416232 +C 10.98770889 12.12019555 12.12019555 +C 16.3043736 11.32504672 11.32504672 +C 15.05923713 11.18505109 11.18505109 +C 13.86490848 10.88969048 10.88969048 +H 11.60842863 10.15675369 10.15675369 +H 10.802341 10.14610783 10.14610783 +H 11.68481962 12.68903345 12.68903345 +H 10.85929845 12.64448735 12.64448735 +H 10.02179475 12.08676654 12.08676654 +H 16.09215286 11.20361597 11.20361597 +H 16.76982203 12.30634834 12.30634834 +H 17.05572344 10.5775685 10.5775685 +H 15.14196284 11.30582561 11.30582561 +H 13.71972651 10.74860878 10.74860878 +""", +) + + +entry( + index = 835, + label = "CN=NOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02419,0.078378,-9.51798e-05,6.44115e-08,-1.79021e-11,-18726,43.5071], Tmin=(298.15,'K'), Tmax=(846.429,'K')), NASAPolynomial(coeffs=[4.65479,0.0373635,-2.24962e-05,7.16442e-09,-9.93708e-13,-20195.3,3.08297], Tmin=(846.429,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-157.159,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292944,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.112614266689285 [kcal/mol] +Sf298: 79.9735367260064 [cal/(mol-K)] +O 11.83808078 10.28028987 10.28028987 +O 10.85704971 12.01919493 12.01919493 +N 13.59708064 11.22303348 11.22303348 +N 13.21227751 10.56096076 10.56096076 +C 11.08794951 10.64652478 10.64652478 +C 15.04621513 11.47034607 11.47034607 +H 11.61694048 10.22792287 10.22792287 +H 10.12809339 10.16104857 10.16104857 +H 15.51726653 10.99253153 10.99253153 +H 15.48037793 11.09266792 11.09266792 +H 15.20628318 12.54994217 12.54994217 +H 11.68875637 12.41939964 12.41939964 +""", +) + + +entry( + index = 836, + label = "CNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46634,0.0526632,-6.40073e-05,4.5333e-08,-1.33106e-11,21551.9,36.2447], Tmin=(298.15,'K'), Tmax=(808.263,'K')), NASAPolynomial(coeffs=[2.99884,0.0256187,-1.3821e-05,3.94168e-09,-5.08951e-13,20668.4,11.0413], Tmin=(808.263,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(178.418,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.05754614917088 [kcal/mol] +Sf298: 70.38478190792124 [cal/(mol-K)] +N 11.78322823 11.82917628 11.82917628 +N 13.06015376 11.55079311 11.55079311 +N 13.3504188 10.31494833 10.31494833 +C 10.79147299 10.84867776 10.84867776 +H 11.1091559 10.34326073 10.34326073 +H 9.85556692 11.37607043 11.37607043 +H 10.65338775 10.08843298 10.08843298 +H 11.56790252 12.8088439 12.8088439 +H 14.34348246 10.26366812 10.26366812 +""", +) + + +entry( + index = 837, + label = "CCON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40343,0.0667872,-7.8179e-05,5.25415e-08,-1.4696e-11,4309.22,40.2374], Tmin=(298.15,'K'), Tmax=(837.992,'K')), NASAPolynomial(coeffs=[3.44911,0.0340756,-1.96214e-05,5.95261e-09,-7.96035e-13,3160.83,8.38956], Tmin=(837.992,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.5993,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.262559873449566 [kcal/mol] +Sf298: 74.94465734638877 [cal/(mol-K)] +O 12.95592023 12.19375317 12.19375317 +N 14.14018957 12.29657113 12.29657113 +N 14.43995611 11.36437601 11.36437601 +C 12.14385892 11.00498633 11.00498633 +C 11.11812995 11.0522705 11.0522705 +H 12.76997327 10.10304462 10.10304462 +H 11.65376067 10.98450255 10.98450255 +H 10.51043044 11.95341393 11.95341393 +H 10.45597943 10.18479812 10.18479812 +H 11.58492509 11.05514085 11.05514085 +H 13.81984375 10.53795775 10.53795775 +""", +) + + +entry( + index = 838, + label = "NOOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.004,0.071592,-9.96869e-05,7.50184e-08,-2.25919e-11,-651.485,37.8616], Tmin=(298.15,'K'), Tmax=(801.044,'K')), NASAPolynomial(coeffs=[6.02119,0.0265278,-1.53071e-05,4.79802e-09,-6.78066e-13,-2097.49,-3.67816], Tmin=(801.044,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.13834,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241228,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.768768159790558 [kcal/mol] +Sf298: 76.05610497509761 [cal/(mol-K)] +O 12.50302944 11.35836987 11.35836987 +O 14.06208627 11.20851666 11.20851666 +N 15.07365173 11.54885432 11.54885432 +C 11.53065035 10.73875182 10.73875182 +C 10.36899048 11.35732503 11.35732503 +H 11.65850537 9.66663287 9.66663287 +H 9.52446493 10.78370702 10.78370702 +H 10.24187616 12.41797333 12.41797333 +H 15.36281734 10.8919576 10.8919576 +H 15.14999611 12.53797872 12.53797872 +""", +) + + +entry( + index = 839, + label = "ONC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.37335,0.0491918,-8.0939e-05,6.77627e-08,-2.20482e-11,10457.3,29.7458], Tmin=(298.15,'K'), Tmax=(756.842,'K')), NASAPolynomial(coeffs=[5.7748,0.0114139,-6.06815e-06,1.81417e-09,-2.64671e-13,9375.3,-2.74862], Tmin=(756.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.0546,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.134142603702387 [kcal/mol] +Sf298: 66.65335835393786 [cal/(mol-K)] +O 10.25189331 10.34905878 10.34905878 +N 11.27457594 11.28530752 11.28530752 +N 13.53948998 10.20297245 10.20297245 +C 12.49067228 10.6951271 10.6951271 +H 11.24846894 12.06472847 12.06472847 +H 9.68407467 10.27410253 10.27410253 +""", +) + + +entry( + index = 840, + label = "[O-]N=[NH+]OC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78031,0.0763498,-0.000102063,7.17821e-08,-2.02013e-11,7990.56,41.5488], Tmin=(298.15,'K'), Tmax=(846.208,'K')), NASAPolynomial(coeffs=[6.05431,0.0298564,-1.96385e-05,6.83789e-09,-1.01218e-12,6326.33,-4.25413], Tmin=(846.208,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(65.1574,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241244,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.850278219679993 [kcal/mol] +Sf298: 77.1549175151875 [cal/(mol-K)] +O 12.27919961 11.77372136 11.77372136 +O 10.7265519 11.79203028 11.79203028 +N 11.23956318 10.84311946 10.84311946 +N 10.36227382 11.03301154 11.03301154 +C 13.4494044 11.47045355 11.47045355 +C 14.4616836 12.32908785 12.32908785 +H 13.441954 10.50238951 10.50238951 +H 14.41256536 13.28586338 13.28586338 +H 15.37044049 12.05943269 12.05943269 +H 10.76456697 10.58991064 10.58991064 +""", +) + + +entry( + index = 841, + label = "NOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.10147,0.0472848,-7.89104e-05,6.81268e-08,-2.29098e-11,13720.2,29.0835], Tmin=(298.15,'K'), Tmax=(734.539,'K')), NASAPolynomial(coeffs=[5.51898,0.0112309,-5.28181e-06,1.29864e-09,-1.63925e-13,12747.6,-0.813586], Tmin=(734.539,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(114.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.646991549788847 [kcal/mol] +Sf298: 67.4680613888798 [cal/(mol-K)] +O 12.04915358 10.66906994 10.66906994 +N 10.68138034 10.92740322 10.92740322 +N 13.79604644 10.41008168 10.41008168 +C 12.93345096 10.54242836 10.54242836 +H 10.42798194 11.78407131 11.78407131 +H 10.14553848 10.18202286 10.18202286 +""", +) + + +entry( + index = 842, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.50523,0.0993205,-0.000108188,6.85143e-08,-1.82931e-11,-51169.7,50.1755], Tmin=(298.15,'K'), Tmax=(865.632,'K')), NASAPolynomial(coeffs=[4.05303,0.055152,-3.16497e-05,9.56772e-09,-1.26867e-12,-52824.4,5.4418], Tmin=(865.632,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-427.691,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.004222,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.82632555764918 [kcal/mol] +Sf298: 87.78238431083068 [cal/(mol-K)] +O 10.94450849 9.94242519 9.94242519 +O 13.54122306 10.31542863 10.31542863 +C 11.52597259 11.19115539 11.19115539 +C 13.89060656 11.99928161 11.99928161 +C 10.98238538 12.35816016 12.35816016 +C 15.3934386 11.86458753 11.86458753 +C 13.05158034 11.07795554 11.07795554 +H 11.32603138 11.39091512 11.39091512 +H 13.55708507 13.03053553 13.03053553 +H 13.62696107 11.78531967 11.78531967 +H 15.65375719 12.0973974 12.0973974 +H 15.93976523 12.54263385 12.54263385 +H 15.72484499 10.84497285 10.84497285 +H 9.90111044 12.44341723 12.44341723 +H 11.18908752 12.18140632 12.18140632 +H 11.42926516 13.30978165 13.30978165 +H 9.9847768 10.02536936 10.02536936 +""", +) + + +entry( + index = 843, + label = "C=C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24031,0.0859539,-8.38461e-05,4.81976e-08,-1.19281e-11,10531.8,49.3333], Tmin=(298.15,'K'), Tmax=(910.299,'K')), NASAPolynomial(coeffs=[2.14775,0.0534897,-3.03513e-05,9.02015e-09,-1.16858e-12,9186.69,14.3845], Tmin=(910.299,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(85.1687,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396361,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.11766072353093 [kcal/mol] +Sf298: 83.00904743997012 [cal/(mol-K)] +C 11.92518886 12.01221729 12.01221729 +C 12.39993027 10.85866635 10.85866635 +C 10.39964791 12.14163152 12.14163152 +C 13.90241479 10.68463173 10.68463173 +C 15.69034415 12.23444945 12.23444945 +C 14.80301362 11.457638 11.457638 +H 12.36977687 12.94798468 12.94798468 +H 12.29689706 11.8600365 11.8600365 +H 11.96452275 9.9157935 9.9157935 +H 12.00904159 10.99024982 10.99024982 +H 10.08005817 12.96323004 12.96323004 +H 10.00451697 12.3337474 12.3337474 +H 9.92767592 11.22746632 11.22746632 +H 14.24720741 9.83392256 9.83392256 +H 16.08862477 13.10857112 13.10857112 +H 16.06664537 12.02979212 12.02979212 +""", +) + + +entry( + index = 844, + label = "CC(O)=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25899,0.0697888,-9.1141e-05,6.4949e-08,-1.87534e-11,-30484.3,39.7332], Tmin=(298.15,'K'), Tmax=(824.312,'K')), NASAPolynomial(coeffs=[5.02243,0.0296047,-1.80214e-05,5.81582e-09,-8.20125e-13,-31849.6,1.37976], Tmin=(824.312,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.464,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241279,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.711343482321226 [kcal/mol] +Sf298: 76.41319832680024 [cal/(mol-K)] +O 11.38941904 13.10118083 13.10118083 +O 15.29682928 10.33116416 10.33116416 +C 11.10448162 10.76898317 10.76898317 +C 12.0581332 11.91903133 11.91903133 +C 13.39880265 11.89060308 11.89060308 +C 14.33068068 10.99876194 10.99876194 +H 10.35483987 10.82181344 10.82181344 +H 11.62436738 9.816938 9.816938 +H 10.56441706 10.84008541 10.84008541 +H 12.04577984 13.81311395 13.81311395 +""", +) + + +entry( + index = 845, + label = "CNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8217,0.0752285,-9.43493e-05,6.46964e-08,-1.80534e-11,-58026,42.4339], Tmin=(298.15,'K'), Tmax=(846.645,'K')), NASAPolynomial(coeffs=[4.95712,0.0337537,-2.08703e-05,6.83885e-09,-9.69475e-13,-59512.6,1.54235], Tmin=(846.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-483.817,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267152,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.3523364491691 [kcal/mol] +Sf298: 78.34591639113937 [cal/(mol-K)] +O 13.22289819 11.95925456 11.95925456 +O 15.20349571 12.09078074 12.09078074 +O 14.15076753 10.057831 10.057831 +N 12.06028726 11.13827445 11.13827445 +C 10.92728344 11.57926566 11.57926566 +C 14.18123194 11.24618961 11.24618961 +H 10.6923715 12.61535294 12.61535294 +H 10.08308558 10.95175091 10.95175091 +H 11.09673007 11.47560659 11.47560659 +H 12.33483203 10.1982493 10.1982493 +H 15.88274155 11.5557984 11.5557984 +""", +) + + +entry( + index = 846, + label = "[O-]N=[NH+]C(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90033,0.074052,-0.000104546,7.95349e-08,-2.42502e-11,-20166.8,40.2543], Tmin=(298.15,'K'), Tmax=(790.606,'K')), NASAPolynomial(coeffs=[6.29179,0.0275411,-1.62942e-05,5.11098e-09,-7.14265e-13,-21620.1,-1.93177], Tmin=(790.606,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.247,'kJ/mol'), Cp0=(0.000347224,'J/(mol*K)'), CpInf=(0.00241338,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.80275427415738 [kcal/mol] +Sf298: 83.08531654554017 [cal/(mol-K)] +O 12.40649092 13.29988174 13.29988174 +O 14.99745554 12.16899699 12.16899699 +N 13.06748375 11.12017722 11.12017722 +N 14.48499083 11.11630437 11.11630437 +C 10.68994912 11.69835111 11.69835111 +C 12.11183784 12.16072989 12.16072989 +H 10.49327054 10.69161341 10.69161341 +H 10.00068578 12.40191935 12.40191935 +H 10.51998775 11.70539061 11.70539061 +H 12.75167408 10.1939453 10.1939453 +""", +) + + +entry( + index = 847, + label = "[O-]N=[NH+]OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6099,0.0763387,-0.000103627,7.41957e-08,-2.12468e-11,-23956.3,41.4322], Tmin=(298.15,'K'), Tmax=(834.027,'K')), NASAPolynomial(coeffs=[6.20708,0.0292569,-1.89514e-05,6.51235e-09,-9.589e-13,-25593.9,-4.14749], Tmin=(834.027,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.311,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241373,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.55374629495852 [kcal/mol] +Sf298: 78.74610409973765 [cal/(mol-K)] +O 12.11223678 10.80717893 10.80717893 +O 10.96574051 11.43289642 11.43289642 +O 13.89013135 10.72477324 10.72477324 +N 13.15813923 11.74476271 11.74476271 +N 14.13578365 11.5290763 11.5290763 +C 10.86768782 11.23977404 11.23977404 +H 10.54474637 12.19083327 12.19083327 +H 10.19766564 10.42142324 10.42142324 +H 13.53503349 12.0933989 12.0933989 +H 11.36198734 10.64208443 10.64208443 +""", +) + + +entry( + index = 848, + label = "C=C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0317,0.0827236,-8.76504e-05,5.25822e-08,-1.32043e-11,22797.7,47.1577], Tmin=(298.15,'K'), Tmax=(912.196,'K')), NASAPolynomial(coeffs=[3.2844,0.0462575,-2.76864e-05,8.75853e-09,-1.19387e-12,21280.5,7.80153], Tmin=(912.196,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(187.266,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344642,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.280424491529516 [kcal/mol] +Sf298: 78.87064876359781 [cal/(mol-K)] +C 12.93453662 12.27686018 12.27686018 +C 12.00621352 11.10255131 11.10255131 +C 14.19023502 11.88528939 11.88528939 +C 10.83063331 10.97008344 10.97008344 +C 16.58375436 11.8243801 11.8243801 +C 15.39112442 11.8586064 11.8586064 +H 12.41862624 13.07474414 13.07474414 +H 13.22222916 12.67286075 12.67286075 +H 12.36916129 10.31073936 10.31073936 +H 14.04825892 11.58887388 11.58887388 +H 10.2061283 10.09799357 10.09799357 +H 10.44870541 11.73953421 11.73953421 +H 16.96007498 10.92696765 10.92696765 +H 17.2459361 12.68392087 12.68392087 +""", +) + + +entry( + index = 849, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.49198,0.0738847,-7.73305e-05,4.63774e-08,-1.16862e-11,-24254.3,44.2487], Tmin=(298.15,'K'), Tmax=(909.61,'K')), NASAPolynomial(coeffs=[2.80598,0.0417921,-2.4408e-05,7.58986e-09,-1.02572e-12,-25582,9.73168], Tmin=(909.61,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-203.701,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.52388462007536 [kcal/mol] +Sf298: 74.77381020081515 [cal/(mol-K)] +O 11.86958581 12.74119231 12.74119231 +C 12.59015129 10.71907433 10.71907433 +C 14.05854965 11.11109816 11.11109816 +C 11.65191196 11.89032497 11.89032497 +C 10.72707844 12.10616424 12.10616424 +H 12.49480719 10.23595722 10.23595722 +H 12.27280878 9.99407865 9.99407865 +H 14.70032253 10.22915933 10.22915933 +H 14.18313677 11.56139671 11.56139671 +H 14.39688241 11.82824959 11.82824959 +H 10.60144887 11.40607707 11.40607707 +H 10.08025267 12.97583776 12.97583776 +H 11.2658426 13.49373539 13.49373539 +""", +) + + +entry( + index = 850, + label = "CNCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.51023,0.0655221,-6.92211e-05,4.38578e-08,-1.19217e-11,-17772.4,41.7771], Tmin=(298.15,'K'), Tmax=(846.197,'K')), NASAPolynomial(coeffs=[2.2006,0.038526,-2.13654e-05,6.15413e-09,-7.82173e-13,-18738.9,15.1796], Tmin=(846.197,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.143,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00293027,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.66754102711664 [kcal/mol] +Sf298: 76.6951210124769 [cal/(mol-K)] +O 14.80174516 11.95870192 11.95870192 +N 11.828964 10.52245306 10.52245306 +C 13.03763546 11.31374883 11.31374883 +C 10.88403026 11.1328645 11.1328645 +C 14.03878252 11.10463748 11.10463748 +H 12.86809138 12.39543475 12.39543475 +H 13.53726045 10.9563609 10.9563609 +H 10.58512361 12.15655097 12.15655097 +H 9.98858456 10.51382456 10.51382456 +H 11.33272606 11.17482889 11.17482889 +H 11.37246659 10.35060239 10.35060239 +H 14.03528226 10.07831665 10.07831665 +""", +) + + +entry( + index = 851, + label = "O=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51268,0.0571973,-7.14905e-05,5.10619e-08,-1.50984e-11,-38467,36.982], Tmin=(298.15,'K'), Tmax=(800.049,'K')), NASAPolynomial(coeffs=[3.41927,0.02754,-1.58878e-05,4.73024e-09,-6.20924e-13,-39416.2,9.68693], Tmin=(800.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.53,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215382,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.9501860854697 [kcal/mol] +Sf298: 73.44341568863808 [cal/(mol-K)] +O 14.18585925 11.71735195 11.71735195 +O 10.8229103 12.57773405 12.57773405 +C 12.16944434 10.78099906 10.78099906 +C 13.40925559 11.65485199 11.65485199 +C 10.88413944 11.47861985 11.47861985 +H 12.04206994 10.32162748 10.32162748 +H 12.31856025 9.95541813 9.95541813 +H 13.58035576 12.23029352 12.23029352 +H 9.9630654 10.88701758 10.88701758 +""", +) + + +entry( + index = 852, + label = "C=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00484,0.0745316,-0.000112297,8.65074e-08,-2.61164e-11,-35729.5,36.8291], Tmin=(298.15,'K'), Tmax=(805.369,'K')), NASAPolynomial(coeffs=[7.67989,0.0214659,-1.34653e-05,4.69974e-09,-7.22832e-13,-37450.5,-12.4061], Tmin=(805.369,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-297.694,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.85885936143424 [kcal/mol] +Sf298: 74.81055721949615 [cal/(mol-K)] +O 12.60931203 11.19776255 11.19776255 +O 11.41634365 13.12570618 13.12570618 +O 13.15490959 11.93394358 11.93394358 +C 11.44198771 11.77232615 11.77232615 +C 10.40300372 10.98275236 10.98275236 +H 10.44793631 9.92757161 9.92757161 +H 9.57194456 11.38912948 11.38912948 +H 12.27533337 13.46350927 13.46350927 +H 14.07525193 11.63575129 11.63575129 +""", +) + + +entry( + index = 853, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.791,0.0559485,-8.11973e-05,6.51763e-08,-2.10479e-11,9068.8,32.4209], Tmin=(298.15,'K'), Tmax=(751.334,'K')), NASAPolynomial(coeffs=[4.79334,0.0208955,-1.1218e-05,3.08485e-09,-3.88144e-13,8079.36,2.53755], Tmin=(751.334,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(75.2976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189593,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.70997928019278 [kcal/mol] +Sf298: 71.17809585633172 [cal/(mol-K)] +O 15.66691246 10.19294016 10.19294016 +N 12.16155315 10.81090219 10.81090219 +C 10.88022423 10.67523214 10.67523214 +C 13.20604748 10.42584859 10.42584859 +C 14.53483096 10.4153094 10.4153094 +H 10.95182946 10.22964789 10.22964789 +H 10.22316105 10.07836697 10.07836697 +H 10.43247268 11.67138611 11.67138611 +""", +) + + +entry( + index = 854, + label = "C=NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0746,0.0593831,-6.69471e-05,4.37144e-08,-1.20232e-11,-8612.83,38.9147], Tmin=(298.15,'K'), Tmax=(843.055,'K')), NASAPolynomial(coeffs=[2.6136,0.0323901,-1.89116e-05,5.72265e-09,-7.5518e-13,-9571.76,12.4446], Tmin=(843.055,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-72.7545,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.7099911705796 [kcal/mol] +Sf298: 72.50118627124924 [cal/(mol-K)] +O 14.2738833 12.23622574 12.23622574 +N 11.80839706 11.90765961 11.90765961 +C 12.89251517 10.96639255 10.96639255 +C 14.17106342 11.36265945 11.36265945 +C 10.78550168 11.53877504 11.53877504 +H 13.14579279 10.8941798 10.8941798 +H 12.65852976 9.93736569 9.93736569 +H 15.04432601 10.73597584 10.73597584 +H 10.6667616 10.53605363 10.53605363 +H 9.96644241 12.24110517 12.24110517 +""", +) + + +entry( + index = 855, + label = "CCC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0044,0.0717634,-7.62544e-05,4.79183e-08,-1.27892e-11,10124.3,42.8809], Tmin=(298.15,'K'), Tmax=(864.528,'K')), NASAPolynomial(coeffs=[2.64834,0.0409798,-2.28386e-05,6.72394e-09,-8.75779e-13,8974.09,11.7543], Tmin=(864.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.5314,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318794,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.918883186470268 [kcal/mol] +Sf298: 76.43711483037121 [cal/(mol-K)] +N 15.1798048 12.26456934 12.26456934 +N 13.84886508 12.16681232 12.16681232 +C 11.87631035 10.77678295 10.77678295 +C 11.06350155 12.03985414 12.03985414 +C 13.33068073 10.99900662 10.99900662 +H 11.81388572 10.08726423 10.08726423 +H 11.43259099 10.22355698 10.22355698 +H 10.02640804 11.77775035 11.77775035 +H 11.47095417 12.58366398 12.58366398 +H 11.07900523 12.71652504 12.71652504 +H 13.93550832 10.09885168 10.09885168 +H 15.74214795 11.44176506 11.44176506 +H 15.5847481 13.09661573 13.09661573 +""", +) + + +entry( + index = 856, + label = "COCON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15593,0.0762594,-8.31659e-05,5.26537e-08,-1.40967e-11,-18808,45.0286], Tmin=(298.15,'K'), Tmax=(860.568,'K')), NASAPolynomial(coeffs=[3.02679,0.0428735,-2.49732e-05,7.57295e-09,-1.0005e-12,-20044.2,11.4547], Tmin=(860.568,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.037,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00318842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.37238224376872 [kcal/mol] +Sf298: 81.12004950617522 [cal/(mol-K)] +O 11.96307062 11.21558246 11.21558246 +O 13.80989808 10.95985104 10.95985104 +N 14.32700582 10.57899333 10.57899333 +C 12.37934134 10.93845026 10.93845026 +C 10.55225258 11.42364631 11.42364631 +C 15.60405192 10.60079286 10.60079286 +H 12.04636829 9.94505181 9.94505181 +H 12.03764058 11.71086235 11.71086235 +H 10.24449758 12.28394239 12.28394239 +H 10.33402055 11.61963546 11.61963546 +H 9.99701551 10.53534242 10.53534242 +H 16.189167 10.87865902 10.87865902 +H 16.09407423 10.31965597 10.31965597 +""", +) + + +entry( + index = 857, + label = "C=COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17517,0.0748762,-8.47033e-05,5.3911e-08,-1.42739e-11,-32123,44.0553], Tmin=(298.15,'K'), Tmax=(874.723,'K')), NASAPolynomial(coeffs=[3.56899,0.0394629,-2.3975e-05,7.62686e-09,-1.04559e-12,-33477.7,7.73084], Tmin=(874.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.794,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.987584551308665 [kcal/mol] +Sf298: 78.0346804142299 [cal/(mol-K)] +O 13.18041097 11.09760384 11.09760384 +O 15.24607633 13.03458888 13.03458888 +C 13.39471084 11.78362813 11.78362813 +C 11.95449289 10.51962078 10.51962078 +C 14.80333783 12.34475569 12.34475569 +C 10.92023762 10.50490202 10.50490202 +H 12.67650712 12.60403073 12.60403073 +H 13.28727368 11.10409755 11.10409755 +H 11.921318 10.03720232 10.03720232 +H 15.40171514 12.07758425 12.07758425 +H 10.9257763 10.97684175 10.97684175 +H 10.0168397 9.99601793 9.99601793 +""", +) + + +entry( + index = 858, + label = "ON=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.47813,0.0528012,-8.55676e-05,7.00916e-08,-2.24399e-11,-2092.22,30.731], Tmin=(298.15,'K'), Tmax=(763.477,'K')), NASAPolynomial(coeffs=[6.00389,0.0136026,-8.55651e-06,2.84759e-09,-4.2154e-13,-3234.73,-3.34644], Tmin=(763.477,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.288,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.620365085403089 [kcal/mol] +Sf298: 69.19333204455802 [cal/(mol-K)] +O 9.9980109 10.33478756 10.33478756 +O 14.60958165 10.85877132 10.85877132 +N 11.22393203 9.93223452 9.93223452 +C 12.1819078 10.76787787 10.76787787 +C 13.46414156 10.66596042 10.66596042 +H 10.1237399 11.20620062 11.20620062 +""", +) + + +entry( + index = 859, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.989848,0.0292656,-3.12247e-05,1.94922e-08,-5.25864e-12,-10779.7,3.05091], Tmin=(298.15,'K'), Tmax=(815.66,'K')), NASAPolynomial(coeffs=[1.07975,0.0191163,-1.25602e-05,4.2372e-09,-5.82993e-13,-11117.4,-6.512], Tmin=(815.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.7665,'kJ/mol'), Cp0=(5.83736e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.901369117830836 [kcal/mol] +Sf298: 9.753061385936824 [cal/(mol-K)] +41 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01491272 1.64107508 12.61869539 +Pt 2.84107663 1.64100903 12.61839238 +Pt 5.65968741 1.6409406 12.6255414 +Pt 1.41370755 4.08341408 12.5951495 +Pt 4.25098095 4.08331995 12.62571576 +Pt 7.07044892 4.08253904 12.62532874 +Pt 2.83170282 6.53966115 12.59475015 +Pt 5.66046507 6.52374533 12.6186384 +Pt 8.48927052 6.53931589 12.59484654 +Pt -0.00310209 -0.00048259 14.9299301 +Pt 2.82828005 0.00059099 14.92923484 +Pt 5.65910887 -0.02957378 14.92103921 +Pt 1.41154917 2.45178075 14.9293134 +Pt 4.2148577 2.43871544 15.0631005 +Pt 7.10127321 2.43413297 15.06450563 +Pt 2.80237551 4.91942012 14.92162079 +Pt 5.66198977 4.93643137 15.06514052 +Pt 8.51630784 4.9185979 14.92158116 +C 5.65361239 3.26406556 17.69257969 +C 5.6592974 3.26947111 16.19544484 +H 4.83392493 3.88350182 18.0702261 +H 5.52173391 2.24344273 18.06474792 +H 6.59891105 3.65935819 18.07735066 +""", +) + + +entry( + index = 860, + label = "O=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.36194,0.0601516,-9.11601e-05,6.99718e-08,-2.10707e-11,-69999.2,34.6845], Tmin=(298.15,'K'), Tmax=(804.944,'K')), NASAPolynomial(coeffs=[6.21312,0.0175401,-1.17554e-05,4.20847e-09,-6.46095e-13,-71379.7,-4.82466], Tmin=(804.944,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-582.456,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -136.5375998781955 [kcal/mol] +Sf298: 70.9064569210641 [cal/(mol-K)] +O 13.0175825 11.49628593 11.49628593 +O 10.9194695 10.92120834 10.92120834 +O 14.37270568 11.20886805 11.20886805 +O 12.43014449 9.7297544 9.7297544 +C 12.13873195 10.61805747 10.61805747 +H 10.29684722 10.28864325 10.28864325 +H 14.20184074 10.43826027 10.43826027 +""", +) + + +entry( + index = 861, + label = "CC=CCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45736,0.0785625,-8.15163e-05,4.97226e-08,-1.2966e-11,-18565.6,46.3674], Tmin=(298.15,'K'), Tmax=(874.954,'K')), NASAPolynomial(coeffs=[2.53029,0.0466156,-2.67444e-05,7.9872e-09,-1.04037e-12,-19788.3,13.5898], Tmin=(874.954,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.239,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.847513312861864 [kcal/mol] +Sf298: 81.83037382436186 [cal/(mol-K)] +O 16.27067689 12.62498158 12.62498158 +C 14.46746233 11.11441024 11.11441024 +C 10.80535504 11.78093335 11.78093335 +C 13.16521474 11.06041714 11.06041714 +C 12.09545208 11.81022754 11.81022754 +C 15.57496734 11.67512395 11.67512395 +H 14.77603923 10.09544441 10.09544441 +H 14.39016645 11.71515406 11.71515406 +H 9.96864722 11.49978216 11.49978216 +H 10.56926449 12.77046145 12.77046145 +H 10.84772668 11.07296251 11.07296251 +H 13.12511785 10.37234653 10.37234653 +H 12.14036903 12.49206897 12.49206897 +H 15.71750996 11.14754706 11.14754706 +""", +) + + +entry( + index = 862, + label = "C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78789,0.0683339,-7.91967e-05,5.14417e-08,-1.37892e-11,-36781.7,41.9205], Tmin=(298.15,'K'), Tmax=(871.174,'K')), NASAPolynomial(coeffs=[3.63012,0.0342743,-2.05527e-05,6.5647e-09,-9.1099e-13,-38074.2,7.15581], Tmin=(871.174,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-307.354,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267088,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.50616149485995 [kcal/mol] +Sf298: 74.74696475479098 [cal/(mol-K)] +O 13.20372456 10.79668183 10.79668183 +O 15.50597636 10.89536541 10.89536541 +C 14.44064511 11.13206601 11.13206601 +C 12.07270024 11.4409706 11.4409706 +C 10.85606165 11.09970024 11.09970024 +H 14.39078458 12.17968739 12.17968739 +H 14.59160322 10.46836622 10.46836622 +H 12.23951572 12.2672508 12.2672508 +H 10.70589896 10.27190309 10.27190309 +H 9.99736153 11.66116243 11.66116243 +H 15.43099746 11.4976753 11.4976753 +""", +) + + +entry( + index = 863, + label = "NCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87033,0.0712034,-8.13396e-05,5.32278e-08,-1.4478e-11,-42865.6,42.8033], Tmin=(298.15,'K'), Tmax=(859.445,'K')), NASAPolynomial(coeffs=[3.55059,0.0366655,-2.10606e-05,6.4701e-09,-8.76942e-13,-44141.1,8.12564], Tmin=(859.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-357.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292926,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.42281310031278 [kcal/mol] +Sf298: 77.1068619000069 [cal/(mol-K)] +O 12.24898797 12.14008566 12.14008566 +O 10.09824358 12.76635927 12.76635927 +N 13.99771118 11.65769889 11.65769889 +C 13.38529614 11.32422816 11.32422816 +C 11.11170894 11.83300156 11.83300156 +H 13.09716497 10.26456801 10.26456801 +H 14.03979397 11.48494009 11.48494009 +H 11.41342036 11.83273002 11.83273002 +H 10.70508659 10.8538272 10.8538272 +H 14.45320731 10.8561711 10.8561711 +H 14.67688862 12.40483302 12.40483302 +H 10.40964456 13.63315814 13.63315814 +""", +) + + +entry( + index = 864, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.178798,0.0199877,-3.15062e-05,3.2909e-08,-1.32092e-11,-7663.72,19.0368], Tmin=(298.15,'K'), Tmax=(747.077,'K')), NASAPolynomial(coeffs=[1.96023,0.0071566,8.68291e-07,-1.88106e-09,4.0729e-13,-7838,11.5769], Tmin=(747.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.0859,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112027,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.795568709969196 [kcal/mol] +Sf298: 49.43594838951239 [cal/(mol-K)] +C 10.71726126 10.65205438 10.65205438 +H 11.24903764 11.40013535 11.40013535 +H 11.43451128 10.06579716 10.06579716 +H 10.16059492 9.99509093 9.99509093 +H 10.02758598 11.14760126 11.14760126 +""", +) + + +entry( + index = 865, + label = "O=NNC(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97839,0.073689,-0.000102902,7.74832e-08,-2.3414e-11,-20145.2,39.4831], Tmin=(298.15,'K'), Tmax=(796.134,'K')), NASAPolynomial(coeffs=[6.13043,0.0279242,-1.66772e-05,5.28084e-09,-7.41409e-13,-21595.6,-2.38501], Tmin=(796.134,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.145,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241368,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.81658112495601 [kcal/mol] +Sf298: 80.56649083876256 [cal/(mol-K)] +O 12.44738438 9.95105792 9.95105792 +O 15.02725351 11.00811106 11.00811106 +N 13.06545098 11.83720065 11.83720065 +N 14.48474415 11.890892 11.890892 +C 10.69146436 11.28375817 11.28375817 +C 12.12793953 10.91708897 10.91708897 +H 10.45272538 12.29503325 12.29503325 +H 10.02650227 10.57395418 10.57395418 +H 10.53661271 11.24346996 11.24346996 +H 12.72295165 12.62055945 12.62055945 +""", +) + + +entry( + index = 866, + label = "OCCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50861,0.0724207,-9.20499e-05,6.4909e-08,-1.86235e-11,-41561.5,41.4626], Tmin=(298.15,'K'), Tmax=(829.114,'K')), NASAPolynomial(coeffs=[4.90795,0.0318164,-1.85916e-05,5.84436e-09,-8.14307e-13,-42957.1,2.43463], Tmin=(829.114,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-346.717,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00267134,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.65551848102456 [kcal/mol] +Sf298: 78.50203252040731 [cal/(mol-K)] +O 12.70254554 11.43226809 11.43226809 +O 9.89726875 12.03080362 12.03080362 +O 14.12747123 11.61119851 11.61119851 +C 12.02101811 10.96507315 10.96507315 +C 10.56271261 10.79031463 10.79031463 +H 12.44536373 10.00675497 10.00675497 +H 12.1120214 11.70037474 11.70037474 +H 10.49479894 10.11576892 10.11576892 +H 10.0294541 10.33168206 10.33168206 +H 10.32959542 12.44578761 12.44578761 +H 14.19937823 12.57875512 12.57875512 +""", +) + + +entry( + index = 867, + label = "CONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57891,0.057163,-7.4088e-05,5.39986e-08,-1.60156e-11,-13741.2,36.0126], Tmin=(298.15,'K'), Tmax=(807.273,'K')), NASAPolynomial(coeffs=[3.99228,0.0246046,-1.3594e-05,4.0435e-09,-5.45985e-13,-14802.2,5.71698], Tmin=(807.273,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.995,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.892151766289988 [kcal/mol] +Sf298: 70.56578095614047 [cal/(mol-K)] +O 11.91788846 11.24712812 11.24712812 +O 10.36431107 10.7067502 10.7067502 +N 10.9704745 11.79994747 11.79994747 +C 13.2060817 11.16249297 11.16249297 +H 13.87942085 10.78106216 10.78106216 +H 13.53047241 12.14993544 12.14993544 +H 13.17488498 10.47100929 10.47100929 +H 10.24312974 12.1008078 12.1008078 +H 10.04205019 10.0726925 10.0726925 +""", +) + + +entry( + index = 868, + label = "NN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54976,0.0657226,-9.5121e-05,7.37233e-08,-2.27086e-11,40836.6,34.6972], Tmin=(298.15,'K'), Tmax=(788.201,'K')), NASAPolynomial(coeffs=[6.00361,0.0223131,-1.25052e-05,3.84232e-09,-5.42683e-13,39488.3,-4.53171], Tmin=(788.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(339.057,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 84.0401704582522 [kcal/mol] +Sf298: 71.81419379472966 [cal/(mol-K)] +N 10.35120848 10.52041194 10.52041194 +N 11.44952442 9.68360978 9.68360978 +C 15.07891001 10.92454761 10.92454761 +C 13.82319067 10.51741705 10.51741705 +C 12.60443363 10.17547678 10.17547678 +H 15.33644724 11.97879907 11.97879907 +H 15.90231447 10.21739536 10.21739536 +H 10.48808627 11.45564654 11.45564654 +H 9.53471973 10.06009144 10.06009144 +""", +) + + +entry( + index = 869, + label = "CC(=C)C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22225,0.0663976,-6.59249e-05,3.74529e-08,-9.01524e-12,7923.88,43.1306], Tmin=(298.15,'K'), Tmax=(938.04,'K')), NASAPolynomial(coeffs=[2.00989,0.0398243,-2.34351e-05,7.2575e-09,-9.68329e-13,6754.59,13.4623], Tmin=(938.04,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(63.8672,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292992,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.0873511438414 [kcal/mol] +Sf298: 72.0320851553284 [cal/(mol-K)] +N 13.89018966 10.40087785 10.40087785 +C 11.04244467 10.68094549 10.68094549 +C 11.97164152 11.8553022 11.8553022 +C 13.4142023 11.59281057 11.59281057 +C 11.55571494 13.13375988 13.13375988 +H 10.00207078 11.00244267 11.00244267 +H 11.26338519 10.12153827 10.12153827 +H 11.18916048 9.98294411 9.98294411 +H 14.04469753 12.48928865 12.48928865 +H 12.26372371 13.95045089 13.95045089 +H 10.5099932 13.39901417 13.39901417 +H 14.90747687 10.42243734 10.42243734 +""", +) + + +entry( + index = 870, + label = "C=COOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69997,0.0695087,-8.2441e-05,5.48118e-08,-1.50099e-11,-11245.1,41.0302], Tmin=(298.15,'K'), Tmax=(856.555,'K')), NASAPolynomial(coeffs=[3.90167,0.0340114,-2.02806e-05,6.43359e-09,-8.90518e-13,-12547.4,5.5334], Tmin=(856.555,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-94.9144,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267171,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.648686371230898 [kcal/mol] +Sf298: 74.4369470023574 [cal/(mol-K)] +O 13.64072496 10.2278951 10.2278951 +O 12.85294474 10.11070814 10.11070814 +C 14.69572714 11.14657294 11.14657294 +C 11.5850341 10.60509892 10.60509892 +C 11.04042186 11.17144986 11.17144986 +H 14.31041959 12.14810896 12.14810896 +H 15.31425618 10.79080266 10.79080266 +H 15.28399315 11.16060052 11.16060052 +H 11.05808048 10.45740785 10.45740785 +H 10.01435154 11.50186508 11.50186508 +H 11.57433506 11.28810699 11.28810699 +""", +) + + +entry( + index = 871, + label = "CC(C)=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38318,0.0742453,-9.11316e-05,6.47315e-08,-1.90697e-11,-6459.12,40.5615], Tmin=(298.15,'K'), Tmax=(804.066,'K')), NASAPolynomial(coeffs=[4.27259,0.0361612,-2.0087e-05,5.8287e-09,-7.56183e-13,-7690.3,5.29618], Tmin=(804.066,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.7152,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292933,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.649667398577646 [kcal/mol] +Sf298: 79.2882727637373 [cal/(mol-K)] +O 15.53519856 12.40661602 12.40661602 +C 11.30515698 13.09816269 13.09816269 +C 10.93723449 10.63936425 10.63936425 +C 11.91818 11.74985347 11.74985347 +C 13.24134894 11.52450933 11.52450933 +C 14.39699626 12.09617571 12.09617571 +H 10.78399399 13.45950407 13.45950407 +H 12.05210156 13.83267902 13.83267902 +H 10.54666584 13.01620929 13.01620929 +H 10.28436417 10.50938918 10.50938918 +H 10.27783726 10.89921434 10.89921434 +H 11.43878956 9.69870907 9.69870907 +""", +) + + +entry( + index = 872, + label = "CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24482,0.0542327,-5.01286e-05,2.82209e-08,-7.01414e-12,4556.15,39.2009], Tmin=(298.15,'K'), Tmax=(895.301,'K')), NASAPolynomial(coeffs=[0.819241,0.0360776,-1.97149e-05,5.57674e-09,-6.91844e-13,3828.35,20.0431], Tmin=(895.301,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.422,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.143034826826772 [kcal/mol] +Sf298: 69.32464292437201 [cal/(mol-K)] +N 13.19111606 11.76810475 11.76810475 +C 11.98177734 11.68385737 11.68385737 +C 10.80645063 11.17964531 11.17964531 +C 14.20703562 11.10101437 11.10101437 +H 11.76443091 12.69759267 12.69759267 +H 12.12313943 11.04225524 11.04225524 +H 10.99803457 10.16562016 10.16562016 +H 9.89262451 11.16586608 11.16586608 +H 10.6502006 11.82407377 11.82407377 +H 15.11364309 11.14192851 11.14192851 +H 14.23084313 10.47125793 10.47125793 +""", +) + + +entry( + index = 873, + label = "[O-]N=[NH+]OCOC", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.59221,0.087673,-0.000105836,7.05243e-08,-1.93028e-11,-20879.4,46.7483], Tmin=(298.15,'K'), Tmax=(855.63,'K')), NASAPolynomial(coeffs=[5.11354,0.0422998,-2.62933e-05,8.54873e-09,-1.19477e-12,-22540.3,1.43692], Tmin=(855.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.321,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00318886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.072264025675345 [kcal/mol] +Sf298: 84.6496892903527 [cal/(mol-K)] +O 11.89463316 10.77432764 10.77432764 +O 13.88414986 12.05210809 12.05210809 +O 15.82417338 12.24469309 12.24469309 +N 14.99478095 11.18256309 11.18256309 +N 16.06531097 11.45600316 11.45600316 +C 12.75717421 11.43600618 11.43600618 +C 10.94530037 11.65839199 11.65839199 +H 12.26869371 12.28834545 12.28834545 +H 13.1345454 10.71142996 10.71142996 +H 10.2543093 12.06098693 12.06098693 +H 11.44143192 12.46308613 12.46308613 +H 10.40410467 11.02045369 11.02045369 +H 15.26912647 10.92404489 10.92404489 +""", +) + + +entry( + index = 874, + label = "CN=N[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13829,0.0226637,-1.55231e-05,5.35261e-09,-7.06885e-13,4815.27,2.56131], Tmin=(298.15,'K'), Tmax=(1041.83,'K')), NASAPolynomial(coeffs=[2.12919,0.019545,-1.20203e-05,3.74295e-09,-4.72242e-13,4571.58,-2.43844], Tmin=(1041.83,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.4018,'kJ/mol'), Cp0=(8.31448,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.990966008281404 [kcal/mol] +Sf298: 30.11927980120887 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02421883 1.65122396 12.67486508 +Pt 2.82212605 1.627493 12.57166354 +Pt 5.68323951 1.64772221 12.60659879 +Pt 1.43928305 4.08679866 12.58542552 +Pt 4.27185037 4.09461564 12.60623643 +Pt 7.09698461 4.09429539 12.60410622 +Pt 2.8469135 6.54459524 12.60004894 +Pt 5.66764943 6.51300169 12.65954657 +Pt 8.50830033 6.55463918 12.58480279 +Pt 0.04502567 0.01512197 14.95787156 +Pt 2.88479063 0.03287945 14.93833569 +Pt 5.71197928 0.01955698 14.92385291 +Pt 1.48014728 2.47197237 14.94063161 +Pt 4.22339177 2.43205866 14.8732695 +Pt 7.18063739 2.45890596 15.05194578 +Pt 2.87731126 4.9267912 14.92598809 +Pt 5.72119878 4.97358927 15.03295355 +Pt 8.6037023 4.96117198 14.88212793 +N 6.31110299 3.58987102 17.68630881 +N 6.32784629 3.64271982 16.47273405 +C 5.65484968 4.66917359 18.45513592 +H 4.57190225 4.54440431 18.3576565 +H 5.9542867 4.5612745 19.49391574 +H 5.94477872 5.64259987 18.05051539 + + The two lowest frequencies, 0.0 and 68.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 875, + label = "C=C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19116,0.0700668,-9.17937e-05,6.58075e-08,-1.91448e-11,9254.76,38.3809], Tmin=(298.15,'K'), Tmax=(818.216,'K')), NASAPolynomial(coeffs=[5.02447,0.0299023,-1.81603e-05,5.81118e-09,-8.12938e-13,7910.36,0.393746], Tmin=(818.216,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.0111,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.31460641957063 [kcal/mol] +Sf298: 74.6145616275835 [cal/(mol-K)] +O 9.67304612 10.98780245 10.98780245 +C 11.88176198 11.84403674 11.84403674 +C 10.87668295 10.77568716 10.77568716 +C 15.71712714 11.05053056 11.05053056 +C 13.19021958 11.59474511 11.59474511 +C 14.42453594 11.32341443 11.32341443 +H 11.50333076 12.86027254 12.86027254 +H 11.28546354 9.74801861 9.74801861 +H 16.4586245 11.83907232 11.83907232 +H 16.0799203 10.0318101 10.0318101 +""", +) + + +entry( + index = 876, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.311421,0.0293943,-2.88758e-05,1.61501e-08,-3.89755e-12,-44677.3,7.2243], Tmin=(298.15,'K'), Tmax=(881.536,'K')), NASAPolynomial(coeffs=[2.27175,0.0204994,-1.37408e-05,4.70427e-09,-6.51628e-13,-45023,-1.98601], Tmin=(881.536,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.429,'kJ/mol'), Cp0=(8.32489,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.45159385737799 [kcal/mol] +Sf298: 33.00877078310487 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0103738 1.64258311 12.58379199 +Pt 2.81547028 1.64361106 12.58368532 +Pt 5.64875047 1.6436485 12.59244062 +Pt 1.40346894 4.09235267 12.5832928 +Pt 4.24926588 4.10419712 12.63552974 +Pt 7.05583105 4.0994584 12.61782613 +Pt 2.81479369 6.54769482 12.59620875 +Pt 5.64668037 6.52648072 12.63777772 +Pt 8.47872119 6.54847323 12.59204481 +Pt -0.05096322 0.04244101 14.91497913 +Pt 2.80241035 0.04011151 14.9134596 +Pt 5.62284355 0.02212377 14.92514232 +Pt 1.3763623 2.47288118 14.92617859 +Pt 4.19707424 2.45289199 14.91167314 +Pt 7.05090884 2.4571477 14.90571346 +Pt 2.76492832 4.9217788 14.91513859 +Pt 5.59536511 4.93945817 15.03872602 +Pt 8.47229975 4.92515673 14.90279784 +O 5.19678435 5.02106662 19.21907795 +O 5.82978949 4.83496064 17.03675005 +C 4.76169882 5.2094088 17.89382568 +H 3.86536289 4.60643242 17.66642638 +H 4.52370959 6.27610837 17.80118673 +H 5.34314367 4.07593758 19.36081675 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 877, + label = "CC(=O)NN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06529,0.070425,-9.23825e-05,6.84424e-08,-2.06145e-11,-16377.5,39.4759], Tmin=(298.15,'K'), Tmax=(797.548,'K')), NASAPolynomial(coeffs=[5.02757,0.0298382,-1.60516e-05,4.64061e-09,-6.16014e-13,-17668.5,2.26293], Tmin=(797.548,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-136.99,'kJ/mol'), Cp0=(0.000344728,'J/(mol*K)'), CpInf=(0.00267049,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.51728952879483 [kcal/mol] +Sf298: 78.41612907914377 [cal/(mol-K)] +O 12.16435024 9.93121415 9.93121415 +N 13.16788058 11.65129124 11.65129124 +N 14.48375587 11.2850064 11.2850064 +C 10.74283432 11.57320134 11.57320134 +C 12.07897717 10.94560097 10.94560097 +H 10.33949715 12.08264037 12.08264037 +H 10.80849091 12.29237514 12.29237514 +H 10.05057145 10.77833864 10.77833864 +H 13.00718304 12.51743335 12.51743335 +H 15.03784226 11.17837268 11.17837268 +H 14.90559794 12.00020094 12.00020094 +""", +) + + +entry( + index = 878, + label = "CCCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.47495,0.0742566,-7.32313e-05,4.27661e-08,-1.07361e-11,-10267.2,45.6504], Tmin=(298.15,'K'), Tmax=(902.009,'K')), NASAPolynomial(coeffs=[1.9842,0.0456136,-2.55998e-05,7.56245e-09,-9.79175e-13,-11432.4,15.1548], Tmin=(902.009,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-87.3859,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.003447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.627080952069452 [kcal/mol] +Sf298: 78.27424074091134 [cal/(mol-K)] +O 15.24255312 10.72023637 10.72023637 +N 13.95792494 11.34573923 11.34573923 +C 11.77761861 11.98244335 11.98244335 +C 13.13340895 11.31308639 11.31308639 +C 10.87605108 11.20191196 11.20191196 +H 11.94060473 12.99887853 12.99887853 +H 11.27723535 12.09912019 12.09912019 +H 13.63829395 11.80481246 11.80481246 +H 12.99373461 10.26123708 10.26123708 +H 11.35688261 11.06676372 11.06676372 +H 9.9287794 11.72363635 11.72363635 +H 10.64930803 10.20960858 10.20960858 +H 14.17344279 12.31840221 12.31840221 +H 15.60497966 11.12604352 11.12604352 +""", +) + + +entry( + index = 879, + label = "NN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.33063,0.0549351,-7.64108e-05,5.76261e-08,-1.73717e-11,-8147.42,33.9326], Tmin=(298.15,'K'), Tmax=(801.77,'K')), NASAPolynomial(coeffs=[4.64303,0.0201429,-1.13181e-05,3.50064e-09,-4.9446e-13,-9265.65,1.82959], Tmin=(801.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.3163,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189561,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.853425074067179 [kcal/mol] +Sf298: 67.77707654540679 [cal/(mol-K)] +O 10.04144486 10.96576044 10.96576044 +N 13.40566776 10.83190455 10.83190455 +N 12.28117961 10.60591448 10.60591448 +C 11.19770882 11.20439468 11.20439468 +H 11.05192226 11.93693565 11.93693565 +H 13.44003592 11.78178585 11.78178585 +H 14.22843635 10.6823504 10.6823504 +H 10.23796078 10.28532209 10.28532209 +""", +) + + +entry( + index = 880, + label = "CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27686,0.0373803,-5.24715e-05,4.1941e-08,-1.35819e-11,3513.85,29.4166], Tmin=(298.15,'K'), Tmax=(749.532,'K')), NASAPolynomial(coeffs=[2.93998,0.0148767,-7.43657e-06,1.88527e-09,-2.2182e-13,2881.71,10.2885], Tmin=(749.532,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.0748,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.756715230955177 [kcal/mol] +Sf298: 62.18943250797434 [cal/(mol-K)] +O 12.93973138 10.72237584 10.72237584 +N 12.02845881 10.67203649 10.67203649 +C 10.67666462 10.86181894 10.86181894 +H 10.08746919 9.98234354 9.98234354 +H 10.22969246 11.7206645 11.7206645 +H 10.72891061 11.00394529 11.00394529 +""", +) + + +entry( + index = 881, + label = "ON=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08853,0.0536003,-7.97284e-05,6.18034e-08,-1.88831e-11,-26676.5,32.8092], Tmin=(298.15,'K'), Tmax=(795.556,'K')), NASAPolynomial(coeffs=[5.28292,0.0165372,-9.84694e-06,3.24365e-09,-4.80913e-13,-27849.3,-1.06781], Tmin=(795.556,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-222.191,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163744,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.692056024222495 [kcal/mol] +Sf298: 67.2696853912487 [cal/(mol-K)] +O 9.95035366 11.30237104 11.30237104 +O 13.04217527 10.44652648 10.44652648 +N 12.15821033 11.17242987 11.17242987 +C 10.9585032 10.75638074 10.75638074 +H 10.63309295 9.96733344 9.96733344 +H 10.33193618 11.99242803 11.99242803 +H 13.89281018 10.85826475 10.85826475 +""", +) + + +entry( + index = 882, + label = "CCC(=O)NC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58655,0.0816644,-8.41922e-05,5.18227e-08,-1.36904e-11,-33430.6,46.268], Tmin=(298.15,'K'), Tmax=(866.3,'K')), NASAPolynomial(coeffs=[2.55182,0.0487023,-2.71151e-05,7.89617e-09,-1.01319e-12,-34667.3,12.8544], Tmin=(866.3,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.864,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370514,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.22942095695023 [kcal/mol] +Sf298: 81.804988396634 [cal/(mol-K)] +O 13.5904716 13.11936013 13.11936013 +N 14.56906507 11.1273277 11.1273277 +C 12.13242997 11.23516068 11.23516068 +C 10.93027754 12.14547794 12.14547794 +C 15.94430812 11.5635014 11.5635014 +C 13.4818602 11.93633083 11.93633083 +H 12.10095163 10.82949907 10.82949907 +H 12.09700261 10.36967989 10.36967989 +H 10.95275398 13.0110943 13.0110943 +H 10.92442087 12.51614295 12.51614295 +H 10.00320221 11.59574622 11.59574622 +H 16.30236742 11.32764901 11.32764901 +H 15.98975823 12.64160456 12.64160456 +H 16.59439855 11.07705528 11.07705528 +H 14.4059338 10.15161722 10.15161722 +""", +) + + +entry( + index = 883, + label = "C=COC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40264,0.0876452,-8.68386e-05,5.0131e-08,-1.23581e-11,-22504.8,49.1113], Tmin=(298.15,'K'), Tmax=(917.357,'K')), NASAPolynomial(coeffs=[2.48736,0.0532406,-3.05801e-05,9.24479e-09,-1.21521e-12,-23952.3,11.7276], Tmin=(917.357,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.613,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396317,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.52489988394078 [kcal/mol] +Sf298: 81.49996811956235 [cal/(mol-K)] +O 12.76952646 11.45445135 11.45445135 +C 12.04950745 11.98464885 11.98464885 +C 10.89967719 11.01758231 11.01758231 +C 11.57675347 13.40837518 13.40837518 +C 14.08232578 11.77666886 11.77666886 +C 14.87925683 12.53862582 12.53862582 +H 12.72524898 11.97315502 11.97315502 +H 11.27635418 10.01464957 10.01464957 +H 10.2465846 10.96940096 10.96940096 +H 10.30750009 11.34835954 11.34835954 +H 12.41087731 14.0683542 14.0683542 +H 11.05794381 13.8129385 13.8129385 +H 10.88364017 13.41129753 13.41129753 +H 14.45540947 11.29292625 11.29292625 +H 15.91171891 12.65398197 12.65398197 +H 14.56181161 13.05346907 13.05346907 +""", +) + + +entry( + index = 884, + label = "CCONC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.32517,0.0732229,-7.17434e-05,4.21303e-08,-1.07103e-11,-9076.69,45.023], Tmin=(298.15,'K'), Tmax=(889.771,'K')), NASAPolynomial(coeffs=[1.80014,0.0456861,-2.53207e-05,7.34752e-09,-9.37267e-13,-10166.7,16.1874], Tmin=(889.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.3792,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344676,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.240246689815132 [kcal/mol] +Sf298: 78.23142532783915 [cal/(mol-K)] +O 12.73855496 10.90020014 10.90020014 +N 11.91200383 12.06317339 12.06317339 +C 13.95824637 10.94086451 10.94086451 +C 14.9381317 12.00612504 12.00612504 +C 10.65854465 11.54318894 11.54318894 +H 13.71676159 11.07226442 11.07226442 +H 14.37331645 9.93813703 9.93813703 +H 15.87066732 11.92999155 11.92999155 +H 14.5258875 13.00395311 13.00395311 +H 15.16756531 11.87833515 11.87833515 +H 10.19445214 10.76665206 10.76665206 +H 9.96939389 12.38610182 12.38610182 +H 10.85121186 11.13431879 11.13431879 +H 11.70891021 12.45449235 12.45449235 +""", +) + + +entry( + index = 885, + label = "OCNN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97286,0.063378,-8.39262e-05,6.00673e-08,-1.73312e-11,-19873.5,38.448], Tmin=(298.15,'K'), Tmax=(826.947,'K')), NASAPolynomial(coeffs=[4.78372,0.0258587,-1.58693e-05,5.20094e-09,-7.44094e-13,-21156.3,2.50098], Tmin=(826.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-166.157,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.9130354442553 [kcal/mol] +Sf298: 73.85902389937495 [cal/(mol-K)] +O 9.90259437 12.13489437 12.13489437 +O 14.03016612 11.77277714 11.77277714 +N 11.99540602 11.09053415 11.09053415 +N 12.87412418 11.78555553 11.78555553 +C 10.58067 11.19427621 11.19427621 +H 10.50469928 11.44130728 11.44130728 +H 10.10508195 10.23562159 10.23562159 +H 12.33487746 10.70852656 10.70852656 +H 10.20515105 13.02349221 13.02349221 +""", +) + + +entry( + index = 886, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.42867,0.0459075,-4.8799e-05,3.17711e-08,-8.8591e-12,-27629.1,34.5557], Tmin=(298.15,'K'), Tmax=(834.011,'K')), NASAPolynomial(coeffs=[1.63446,0.0264234,-1.37614e-05,3.76807e-09,-4.66325e-13,-28306.9,15.6903], Tmin=(834.011,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.655,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215446,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.031418384228154 [kcal/mol] +Sf298: 64.57586575792101 [cal/(mol-K)] +O 10.12389688 11.87393367 11.87393367 +C 11.07966468 10.82321331 10.82321331 +C 12.5119313 11.33583176 11.33583176 +H 10.81337232 10.2687728 10.2687728 +H 10.96127225 10.14470242 10.14470242 +H 12.77351381 11.88557397 11.88557397 +H 12.64152048 12.00471207 12.00471207 +H 13.21181859 10.50426181 10.50426181 +H 10.15656404 12.48586922 12.48586922 +""", +) + + +entry( + index = 887, + label = "C=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.70582,0.0707783,-8.58857e-05,5.80067e-08,-1.60461e-11,-11705.1,41.0149], Tmin=(298.15,'K'), Tmax=(851.918,'K')), NASAPolynomial(coeffs=[4.27928,0.0332862,-1.98726e-05,6.34862e-09,-8.86875e-13,-13065.6,3.7711], Tmin=(851.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-98.7051,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267078,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.503060856354217 [kcal/mol] +Sf298: 74.84017925084947 [cal/(mol-K)] +O 14.22561056 11.57363919 11.57363919 +O 15.57169051 11.93559361 11.93559361 +C 13.34527394 11.52240167 11.52240167 +C 12.03065429 11.00653485 11.00653485 +C 10.87733173 11.6635797 11.6635797 +H 13.77270463 10.8371426 10.8371426 +H 13.24854208 12.51813642 12.51813642 +H 12.05401951 10.02077625 10.02077625 +H 10.82898492 12.64954733 12.64954733 +H 9.9430244 11.22978198 11.22978198 +H 16.062236 11.13351494 11.13351494 +""", +) + + +entry( + index = 888, + label = "O=C=COCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21322,0.074173,-0.0001023,7.55272e-08,-2.23469e-11,-48319.6,39.8212], Tmin=(298.15,'K'), Tmax=(811.18,'K')), NASAPolynomial(coeffs=[6.11176,0.0281906,-1.72711e-05,5.64613e-09,-8.09997e-13,-49832.4,-3.21501], Tmin=(811.18,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-402.589,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00241295,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -92.89730708786466 [kcal/mol] +Sf298: 78.88930230716981 [cal/(mol-K)] +O 12.19777355 10.75455958 10.75455958 +O 11.23731336 10.36279827 10.36279827 +O 14.93763011 10.42939723 10.42939723 +C 11.08195726 10.98217824 10.98217824 +C 13.36780933 11.43042016 11.43042016 +C 14.19044534 10.90082691 10.90082691 +H 10.97028592 12.04880545 12.04880545 +H 10.2271053 10.58670218 10.58670218 +H 13.61434517 12.36443607 12.36443607 +H 11.17925586 9.40494138 9.40494138 +""", +) + + +entry( + index = 889, + label = "N=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5661,0.0470881,-5.34684e-05,3.45841e-08,-9.32162e-12,15783.8,35.7947], Tmin=(298.15,'K'), Tmax=(862.855,'K')), NASAPolynomial(coeffs=[2.25984,0.024716,-1.45761e-05,4.53456e-09,-6.15108e-13,14951,13.2242], Tmin=(862.855,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(130.215,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.1903926025668 [kcal/mol] +Sf298: 65.81675858448033 [cal/(mol-K)] +N 10.11696683 11.27280392 11.27280392 +N 13.68127167 11.42789745 11.42789745 +C 11.33633766 11.6510261 11.6510261 +C 12.50380677 10.96380163 10.96380163 +H 11.56155239 12.55563533 12.55563533 +H 12.27541793 10.05836772 10.05836772 +H 10.04215071 10.4105888 10.4105888 +H 14.38386611 10.84817781 10.84817781 +""", +) + + +entry( + index = 890, + label = "CCCC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33872,0.0786707,-8.3378e-05,5.22063e-08,-1.39345e-11,-18864.3,45.5535], Tmin=(298.15,'K'), Tmax=(861.11,'K')), NASAPolynomial(coeffs=[2.7764,0.0456164,-2.57936e-05,7.6203e-09,-9.88863e-13,-20089.6,12.2918], Tmin=(861.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.608,'kJ/mol'), Cp0=(0.000344737,'J/(mol*K)'), CpInf=(0.00344664,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.38512589546971 [kcal/mol] +Sf298: 81.49565177328108 [cal/(mol-K)] +O 15.41221739 10.02653716 10.02653716 +C 11.91634477 10.97745461 10.97745461 +C 12.67226479 12.25731479 12.25731479 +C 10.40010967 11.12195178 11.12195178 +C 14.18397132 12.14466019 12.14466019 +C 14.83224589 11.02635665 11.02635665 +H 12.26578063 10.15273321 10.15273321 +H 12.16118173 10.70439292 10.70439292 +H 12.34264653 13.07344819 13.07344819 +H 12.40055595 12.55595534 12.55595534 +H 10.01674277 11.92440772 11.92440772 +H 10.12036036 11.35119959 11.35119959 +H 9.89204793 10.19879299 10.19879299 +H 14.80176611 13.02220017 13.02220017 +""", +) + + +entry( + index = 891, + label = "COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98603,0.0412327,-4.0878e-05,2.73547e-08,-8.25472e-12,-22409.9,33.1787], Tmin=(298.15,'K'), Tmax=(766.129,'K')), NASAPolynomial(coeffs=[0.753514,0.0269289,-1.28719e-05,2.98371e-09,-3.01848e-13,-22829.7,20.6918], Tmin=(766.129,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.008,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215439,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.68810544295035 [kcal/mol] +Sf298: 64.70612893426183 [cal/(mol-K)] +O 11.88848567 10.8855309 10.8855309 +C 11.01976583 11.30420996 11.30420996 +C 13.23484087 10.7686756 10.7686756 +H 11.01081128 10.57989594 10.57989594 +H 10.01913351 11.37699277 11.37699277 +H 11.31741074 12.28484641 12.28484641 +H 13.6163033 11.72844004 11.72844004 +H 13.8280855 10.46098719 10.46098719 +H 13.33285936 10.01645031 10.01645031 +""", +) + + +entry( + index = 892, + label = "OCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80294,0.0688534,-8.06194e-05,5.26968e-08,-1.41729e-11,-68696.1,42.2467], Tmin=(298.15,'K'), Tmax=(870.231,'K')), NASAPolynomial(coeffs=[3.79956,0.0339064,-2.0378e-05,6.54418e-09,-9.13293e-13,-70019.2,6.62625], Tmin=(870.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-572.702,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -133.91012804715663 [kcal/mol] +Sf298: 75.42750591966512 [cal/(mol-K)] +O 11.80619191 11.29183428 11.29183428 +O 13.81489257 10.88146984 10.88146984 +O 10.19206786 12.01561288 12.01561288 +C 13.00289814 11.84826152 11.84826152 +C 10.84081812 10.9061727 10.9061727 +H 13.51203961 12.30005351 12.30005351 +H 12.77870397 12.59686338 12.59686338 +H 10.13643946 10.26789843 10.26789843 +H 11.31054953 10.36471373 10.36471373 +H 14.12429796 10.25546326 10.25546326 +H 9.6742724 12.46624239 12.46624239 +""", +) + + +entry( + index = 893, + label = "NNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39198,0.0612117,-6.80641e-05,4.41778e-08,-1.1981e-11,14149,39.4415], Tmin=(298.15,'K'), Tmax=(862.151,'K')), NASAPolynomial(coeffs=[2.83608,0.0323157,-1.77888e-05,5.30113e-09,-7.07625e-13,13075.1,10.3186], Tmin=(862.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(116.266,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267112,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.478039244790473 [kcal/mol] +Sf298: 70.9472624715411 [cal/(mol-K)] +N 12.04541213 11.29014021 11.29014021 +N 14.38318815 11.24841969 11.24841969 +N 10.7177139 11.47809813 11.47809813 +C 13.11749687 11.63576812 11.63576812 +H 13.03453836 11.09739095 11.09739095 +H 13.01729536 12.71063294 12.71063294 +H 12.13749889 10.30980038 10.30980038 +H 15.14180619 11.29595289 11.29595289 +H 14.60696797 11.86765763 11.86765763 +H 10.68240213 11.30047863 11.30047863 +H 10.47001941 12.45304961 12.45304961 +""", +) + + +entry( + index = 894, + label = "CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54646,0.0538395,-6.05607e-05,4.17822e-08,-1.23005e-11,15314.2,36.1119], Tmin=(298.15,'K'), Tmax=(797.172,'K')), NASAPolynomial(coeffs=[2.217,0.029934,-1.55718e-05,4.15262e-09,-4.97733e-13,14554.8,14.2115], Tmin=(797.172,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(126.502,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.7656227175503 [kcal/mol] +Sf298: 70.15623447505878 [cal/(mol-K)] +N 12.10987548 11.06150975 11.06150975 +N 12.95264901 11.51256032 11.51256032 +C 10.74759795 11.04012484 11.04012484 +C 14.3160464 11.53766712 11.53766712 +H 10.1064473 11.61105355 11.61105355 +H 10.39589371 10.00534617 10.00534617 +H 10.69935973 11.44750679 11.44750679 +H 14.94551968 10.91849791 10.91849791 +H 14.68215069 12.56434866 12.56434866 +H 14.35702654 11.18681431 11.18681431 +""", +) + + +entry( + index = 895, + label = "C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.10358,0.0732278,-6.09986e-05,2.94553e-08,-6.21497e-12,-2091.38,47.7845], Tmin=(298.15,'K'), Tmax=(1024.37,'K')), NASAPolynomial(coeffs=[0.622943,0.0508609,-2.82379e-05,8.12885e-09,-1.00887e-12,-3264.29,20.021], Tmin=(1024.37,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.0689,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.6766289909990897 [kcal/mol] +Sf298: 75.65287513220335 [cal/(mol-K)] +C 12.01972589 10.91429848 10.91429848 +C 13.06434169 12.03276772 12.03276772 +C 10.8105769 10.98140446 10.98140446 +C 13.72804098 12.00184531 12.00184531 +C 15.0210348 11.74752935 11.74752935 +H 12.51561267 9.94368921 9.94368921 +H 11.67219385 10.97492434 10.97492434 +H 13.82954272 11.96008018 11.96008018 +H 12.5640997 13.0016241 13.0016241 +H 10.08438248 10.20381611 10.20381611 +H 11.09670411 10.84098538 10.84098538 +H 10.3029909 11.94759717 11.94759717 +H 13.09017038 12.19628733 12.19628733 +H 15.7008058 11.55278748 11.55278748 +H 15.44488678 11.73050243 11.73050243 +""", +) + + +entry( + index = 896, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.82598,0.0414312,-2.60037e-05,7.28512e-09,-3.39759e-13,-14404.1,16.7983], Tmin=(298.15,'K'), Tmax=(879.053,'K')), NASAPolynomial(coeffs=[-0.649812,0.0377886,-2.2705e-05,6.99555e-09,-8.86529e-13,-14676.9,10.8999], Tmin=(879.053,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-121.242,'kJ/mol'), Cp0=(8.37626,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.477095914277474 [kcal/mol] +Sf298: 35.076121260383786 [cal/(mol-K)] +46 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00019463 1.63391312 12.58915788 +Pt 2.82925925 1.63376436 12.5893114 +Pt 5.6615998 1.63539509 12.59613688 +Pt 1.41428883 4.08676739 12.59157302 +Pt 4.26014581 4.09590399 12.63000449 +Pt 7.06241556 4.09602582 12.63058695 +Pt 2.83065903 6.53764477 12.59665599 +Pt 5.66162058 6.51684691 12.63448161 +Pt 8.49240932 6.53746546 12.59733181 +Pt -0.00509586 0.00623019 14.91553918 +Pt 2.83187338 0.00573187 14.91703994 +Pt 5.66028096 0.00113608 14.92316823 +Pt 1.41378203 2.45348152 14.92192893 +Pt 4.24060952 2.45015193 14.91422145 +Pt 7.07977868 2.45115996 14.91443181 +Pt 2.82447107 4.90283142 14.92100122 +Pt 5.65903782 4.90839829 15.1600889 +Pt 8.49587439 4.90303447 14.92257031 +C 5.60405303 6.07500059 18.02124617 +C 5.60331852 5.80790617 19.54095063 +C 5.65092181 4.76149738 17.260423 +H 4.7063332 6.64313967 17.7548318 +H 6.46667868 6.69939322 17.7659066 +H 4.7360727 5.21216859 19.83729716 +H 5.56909965 6.75231203 20.08962466 +H 6.50385799 5.2700325 19.84777877 +H 6.56022942 4.19849115 17.48648469 +H 4.77839351 4.13950471 17.47658089 + + The two lowest frequencies, 0.0 and 27.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 897, + label = "CN=NC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4412,0.0589564,-7.69771e-05,5.67838e-08,-1.7164e-11,3195.57,36.2257], Tmin=(298.15,'K'), Tmax=(789.438,'K')), NASAPolynomial(coeffs=[3.99812,0.0263279,-1.49778e-05,4.42458e-09,-5.82225e-13,2178.92,6.6824], Tmin=(789.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.9848,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.963747709790189 [kcal/mol] +Sf298: 73.39958853355031 [cal/(mol-K)] +O 13.86622464 12.42056288 12.42056288 +N 11.81744721 10.29067638 10.29067638 +N 13.04163736 10.47958377 10.47958377 +C 11.01783655 10.75766067 10.75766067 +C 13.83661531 11.20730822 11.20730822 +H 11.61284874 11.12575839 11.12575839 +H 10.38167211 9.92425347 9.92425347 +H 10.36625976 11.55125757 11.55125757 +H 14.56625047 10.54880269 10.54880269 +""", +) + + +entry( + index = 898, + label = "CCOC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.30625,0.0886107,-9.00636e-05,5.34703e-08,-1.35191e-11,-53327.2,49.3112], Tmin=(298.15,'K'), Tmax=(900.507,'K')), NASAPolynomial(coeffs=[2.79671,0.0526175,-3.01081e-05,9.08329e-09,-1.19619e-12,-54786.5,11.0684], Tmin=(900.507,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-445.762,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.003965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -102.67768625828123 [kcal/mol] +Sf298: 83.32957318505825 [cal/(mol-K)] +O 12.53158508 10.90351561 10.90351561 +O 13.39570594 11.92112336 11.92112336 +C 13.28511263 11.98830987 11.98830987 +C 11.11389433 10.9651628 10.9651628 +C 14.63847532 11.96433639 11.96433639 +C 10.35059912 11.67365719 11.67365719 +H 12.76657158 12.93926789 12.93926789 +H 10.78841742 9.92518149 9.92518149 +H 10.94544302 11.44173053 11.44173053 +H 9.27951338 11.67233893 11.67233893 +H 10.66918341 12.71288535 12.71288535 +H 10.50784367 11.1652961 11.1652961 +H 15.13114337 11.00475317 11.00475317 +H 14.51638647 12.08962483 12.08962483 +H 15.26961303 12.76526915 12.76526915 +H 13.87766869 11.10840745 11.10840745 +""", +) + + +entry( + index = 899, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37239,0.0786456,-9.3289e-05,6.08777e-08,-1.62702e-11,-76296.9,46.2551], Tmin=(298.15,'K'), Tmax=(875.521,'K')), NASAPolynomial(coeffs=[4.54153,0.0379166,-2.35026e-05,7.73358e-09,-1.09377e-12,-77857.6,4.43636], Tmin=(875.521,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-636.141,'kJ/mol'), Cp0=(0.000345533,'J/(mol*K)'), CpInf=(0.00293131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.67958425967294 [kcal/mol] +Sf298: 81.76210587119188 [cal/(mol-K)] +O 11.30432262 10.52567236 10.52567236 +O 13.74460605 11.12554392 11.12554392 +O 14.1159322 12.60475776 12.60475776 +C 11.83266743 12.20261795 12.20261795 +C 11.07730491 10.91767277 10.91767277 +C 13.33556576 12.03865207 12.03865207 +H 11.51887132 12.48856789 12.48856789 +H 11.58372304 13.00636744 13.00636744 +H 11.32791443 10.10721156 10.10721156 +H 10.00477369 11.10774969 11.10774969 +H 12.21504837 10.2156222 10.2156222 +H 14.71322574 11.07138015 11.07138015 +""", +) + + +entry( + index = 900, + label = "CC(C#N)C", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33696,0.0658564,-7.26076e-05,4.83236e-08,-1.36883e-11,961.373,39.7188], Tmin=(298.15,'K'), Tmax=(823.458,'K')), NASAPolynomial(coeffs=[2.63789,0.0368309,-1.97308e-05,5.5114e-09,-6.89626e-13,-22.5544,12.0547], Tmin=(823.458,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.78773,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293009,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.649007799212281 [kcal/mol] +Sf298: 74.53692492701666 [cal/(mol-K)] +N 12.65829305 14.32492131 14.32492131 +C 12.15162222 11.81571427 11.81571427 +C 13.26826048 10.90481607 10.90481607 +C 10.7577365 11.41596371 11.41596371 +C 12.43468997 13.21856616 13.21856616 +H 12.14668055 11.73869764 11.73869764 +H 13.31680475 10.97502694 10.97502694 +H 14.24044009 11.18608194 11.18608194 +H 13.06081228 9.86858071 9.86858071 +H 9.98044503 12.05094224 12.05094224 +H 10.54846223 10.37970483 10.37970483 +H 10.71546133 11.50515917 11.50515917 +""", +) + + +entry( + index = 901, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61052,0.0751163,-9.02274e-05,6.21512e-08,-1.77932e-11,-44709.1,43.0704], Tmin=(298.15,'K'), Tmax=(821.52,'K')), NASAPolynomial(coeffs=[4.09691,0.0375859,-2.16965e-05,6.53424e-09,-8.66947e-13,-45975.4,7.40226], Tmin=(821.52,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-372.922,'kJ/mol'), Cp0=(0.000344944,'J/(mol*K)'), CpInf=(0.00293013,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.7111494182046 [kcal/mol] +Sf298: 82.25525471514968 [cal/(mol-K)] +O 13.43097207 12.95363983 12.95363983 +O 11.34259505 9.72765416 9.72765416 +C 11.90298111 11.85803704 11.85803704 +C 14.24314311 10.88232047 10.88232047 +C 13.23005892 11.98525527 11.98525527 +C 11.01923465 10.67726734 10.67726734 +H 12.09909016 11.76244232 11.76244232 +H 11.32260578 12.77645508 12.77645508 +H 13.89874558 10.0012828 10.0012828 +H 15.21407924 11.195644 11.195644 +H 14.31737629 10.5929478 10.5929478 +H 9.99309047 10.74781944 10.74781944 +""", +) + + +entry( + index = 902, + label = "C=C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.18706,0.0920499,-0.00010264,6.49362e-08,-1.71389e-11,-7904.74,48.4539], Tmin=(298.15,'K'), Tmax=(876.946,'K')), NASAPolynomial(coeffs=[4.20356,0.0492144,-2.93671e-05,9.23006e-09,-1.25733e-12,-9551.67,4.38314], Tmin=(876.946,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.8749,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370616,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.218791051029392 [kcal/mol] +Sf298: 84.0889946014363 [cal/(mol-K)] +O 12.68506859 11.49197196 11.49197196 +C 10.7839034 11.18006377 11.18006377 +C 10.16640184 12.54893762 12.54893762 +C 12.27154051 11.33070523 11.33070523 +C 13.17572392 11.32833081 11.32833081 +C 15.73849713 11.80392497 11.80392497 +C 14.46552652 11.56873927 11.56873927 +H 10.30898922 10.77021938 10.77021938 +H 10.62957718 10.4839147 10.4839147 +H 10.62782121 12.98188513 12.98188513 +H 10.30074935 13.24676464 13.24676464 +H 9.09655996 12.44492468 12.44492468 +H 12.72853465 11.12880763 11.12880763 +H 16.44312091 10.99703662 10.99703662 +H 16.13431578 12.81287632 12.81287632 +""", +) + + +entry( + index = 903, + label = "[O-]N=[NH+]CCC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7634,0.0800011,-8.30068e-05,4.96453e-08,-1.25728e-11,-3679.4,46.9613], Tmin=(298.15,'K'), Tmax=(900.318,'K')), NASAPolynomial(coeffs=[2.75956,0.0465756,-2.73138e-05,8.40333e-09,-1.12008e-12,-5033.93,11.4578], Tmin=(900.318,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.7089,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.345881825111992 [kcal/mol] +Sf298: 80.26639178765689 [cal/(mol-K)] +O 15.12161936 12.64045008 12.64045008 +N 13.78726882 11.01928302 11.01928302 +N 14.82828836 11.82074002 11.82074002 +C 11.88907529 12.08362891 12.08362891 +C 13.02706099 11.04954734 11.04954734 +C 10.79097781 11.80190397 11.80190397 +H 11.46192646 12.08791261 12.08791261 +H 12.31590346 13.07533181 13.07533181 +H 12.63202236 10.04184909 10.04184909 +H 13.73812271 11.27146252 11.27146252 +H 10.33899275 10.81765347 10.81765347 +H 9.99604139 12.5465572 12.5465572 +H 11.18133454 11.83731937 11.83731937 +H 13.57202156 10.3664687 10.3664687 +""", +) + + +entry( + index = 904, + label = "[O-]N=[NH+]C(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02683,0.0751795,-9.72506e-05,6.60629e-08,-1.79886e-11,-13353.2,42.2017], Tmin=(298.15,'K'), Tmax=(869.11,'K')), NASAPolynomial(coeffs=[5.61854,0.0307879,-2.06354e-05,7.29413e-09,-1.08382e-12,-15029.8,-2.97858], Tmin=(869.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.565,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.749469040187996 [kcal/mol] +Sf298: 75.30146210365072 [cal/(mol-K)] +O 12.49579755 13.09120384 13.09120384 +O 9.99307695 12.79152046 12.79152046 +N 11.37153412 11.08350323 11.08350323 +N 10.14225503 11.55485348 11.55485348 +C 12.56276071 11.7500924 11.7500924 +C 13.67600706 11.0324351 11.0324351 +H 11.41089313 10.07818102 10.07818102 +H 14.58273431 11.53177465 11.53177465 +H 13.67625204 9.95862488 9.95862488 +H 11.57553133 13.36356251 13.36356251 +""", +) + + +entry( + index = 905, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.89677,0.0103865,-1.10096e-05,4.93004e-09,-6.72524e-13,-3416.49,3.02368], Tmin=(298.15,'K'), Tmax=(937.177,'K')), NASAPolynomial(coeffs=[0.760687,0.00480061,-4.45135e-06,1.95937e-09,-3.3212e-13,-3792.52,-5.21376], Tmin=(937.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-28.9602,'kJ/mol'), Cp0=(5.04274e-31,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.578178703033952 [kcal/mol] +Sf298: 1.1191753916564708 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00467091 1.63738296 12.6029497 +Pt 2.8358573 1.63735886 12.60298401 +Pt 5.66259022 1.63841237 12.61269999 +Pt 1.41554718 4.08488353 12.59320654 +Pt 4.25014082 4.08471022 12.61274194 +Pt 7.07495913 4.08469724 12.61268408 +Pt 2.8327079 6.53931489 12.5932775 +Pt 5.66252266 6.53308308 12.60305953 +Pt 8.49231968 6.53921083 12.59318917 +Pt -0.00156702 -0.00092232 14.92694572 +Pt 2.83283971 -0.00093001 14.92697949 +Pt 5.66251417 -0.01626345 14.92137041 +Pt 1.41562035 2.45381042 14.92695436 +Pt 4.21141732 2.43156736 14.96909007 +Pt 7.11362701 2.43153808 14.96894617 +Pt 2.81724183 4.91192685 14.92145681 +Pt 5.66247691 4.94477469 14.96904956 +Pt 8.50782678 4.91195986 14.92135308 +H 5.66251226 3.26924766 15.8049186 +""", +) + + +entry( + index = 906, + label = "C=C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30148,0.0827062,-9.41366e-05,6.24195e-08,-1.73426e-11,23391.4,44.4667], Tmin=(298.15,'K'), Tmax=(841.234,'K')), NASAPolynomial(coeffs=[3.89399,0.0437295,-2.46234e-05,7.32008e-09,-9.64732e-13,22012.8,6.34679], Tmin=(841.234,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(192.882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344685,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.812005715123554 [kcal/mol] +Sf298: 81.36365554754778 [cal/(mol-K)] +C 10.78951309 11.37471215 11.37471215 +C 11.11926384 12.64023061 12.64023061 +C 11.98234515 10.55549003 10.55549003 +C 15.69289772 11.35153307 11.35153307 +C 13.24037813 10.82432574 10.82432574 +C 14.4374771 11.09548225 11.09548225 +H 10.2146787 11.62836977 11.62836977 +H 10.12602523 10.72630436 10.72630436 +H 10.20636378 13.18088679 13.18088679 +H 11.75860598 13.30812529 13.30812529 +H 11.64531553 12.4013044 12.4013044 +H 11.76953793 9.66920471 9.66920471 +H 15.96410907 12.21264493 12.21264493 +H 16.50107911 10.70672349 10.70672349 +""", +) + + +entry( + index = 907, + label = "COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1228,0.0615718,-6.71158e-05,4.38003e-08,-1.22318e-11,-38997.9,39.6502], Tmin=(298.15,'K'), Tmax=(827.573,'K')), NASAPolynomial(coeffs=[2.2767,0.0354736,-1.98118e-05,5.69351e-09,-7.20113e-13,-39891.6,14.6226], Tmin=(827.573,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.381,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.92973264158105 [kcal/mol] +Sf298: 74.69874756956675 [cal/(mol-K)] +O 13.08020908 11.11377551 11.11377551 +O 10.7595191 10.02247092 10.02247092 +C 11.96578625 11.90297627 11.90297627 +C 13.8825574 10.74237644 10.74237644 +C 10.79567691 11.19172996 11.19172996 +H 12.23279092 12.75650111 12.75650111 +H 11.58845984 12.33839274 12.33839274 +H 14.22286007 11.63466572 11.63466572 +H 13.3383167 10.08539843 10.08539843 +H 14.74668167 10.2165304 10.2165304 +H 9.9263978 11.8688253 11.8688253 +""", +) + + +entry( + index = 908, + label = "[O-]N=[NH+]NC", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17946,0.0641088,-7.90615e-05,5.45989e-08,-1.54638e-11,13404.6,39.3757], Tmin=(298.15,'K'), Tmax=(834.535,'K')), NASAPolynomial(coeffs=[3.95347,0.0299205,-1.7612e-05,5.51077e-09,-7.58763e-13,12214.1,6.25353], Tmin=(834.535,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(110.358,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241234,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.225136919590383 [kcal/mol] +Sf298: 74.13686787631099 [cal/(mol-K)] +O 14.1445729 12.09218057 12.09218057 +N 11.95481594 10.63360371 10.63360371 +N 12.93356957 10.85591502 10.85591502 +N 14.09591002 11.50723263 11.50723263 +C 10.71830727 11.40376551 11.40376551 +H 10.89966362 12.47595013 12.47595013 +H 10.23109162 11.01331795 11.01331795 +H 10.05570366 11.2450035 11.2450035 +H 12.39142058 10.98669472 10.98669472 +H 12.99010998 10.1821141 10.1821141 +""", +) + + +entry( + index = 909, + label = "O=C=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69451,0.063447,-8.71609e-05,6.50026e-08,-1.94715e-11,-34264.5,36.9739], Tmin=(298.15,'K'), Tmax=(803.054,'K')), NASAPolynomial(coeffs=[5.14274,0.0244105,-1.42473e-05,4.47349e-09,-6.28424e-13,-35523.2,0.882525], Tmin=(803.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-285.562,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.37934025644643 [kcal/mol] +Sf298: 73.91438860608673 [cal/(mol-K)] +O 10.28107745 13.06116047 13.06116047 +O 14.27353258 11.77718421 11.77718421 +C 10.76270106 11.74600461 11.74600461 +C 12.05226733 11.35264976 11.35264976 +C 13.23399697 11.58126915 11.58126915 +H 10.88728111 11.76431478 11.76431478 +H 10.00367403 10.99404949 10.99404949 +H 12.03500596 10.91708744 10.91708744 +H 10.16537092 13.10753374 13.10753374 +""", +) + + +entry( + index = 910, + label = "CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92495,0.0504947,-6.79183e-05,5.2218e-08,-1.63805e-11,4518.04,33.6733], Tmin=(298.15,'K'), Tmax=(768.071,'K')), NASAPolynomial(coeffs=[3.64158,0.0215033,-1.12964e-05,3.06874e-09,-3.81914e-13,3662.99,8.2872], Tmin=(768.071,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.206,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189553,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.292494532847648 [kcal/mol] +Sf298: 69.88350691841114 [cal/(mol-K)] +O 12.1645384 11.01857863 11.01857863 +N 13.19890802 10.37482383 10.37482383 +N 14.27877609 10.33053991 10.33053991 +C 10.92564689 11.03874837 11.03874837 +H 10.59998234 10.02420251 10.02420251 +H 11.02865448 11.6247047 11.6247047 +H 10.20653399 11.51204707 11.51204707 +H 14.23242643 10.76360992 10.76360992 +""", +) + + +entry( + index = 911, + label = "C=C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29046,0.078936,-9.46291e-05,6.25508e-08,-1.69272e-11,-22748.6,43.7877], Tmin=(298.15,'K'), Tmax=(866.819,'K')), NASAPolynomial(coeffs=[4.66176,0.0376231,-2.31345e-05,7.56157e-09,-1.0668e-12,-24300.5,1.87841], Tmin=(866.819,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-190.83,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292984,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.21149242918752 [kcal/mol] +Sf298: 77.86700713093649 [cal/(mol-K)] +O 11.41687789 10.25373217 10.25373217 +O 10.67236326 12.12278251 12.12278251 +C 10.92539893 10.74054842 10.74054842 +C 12.72506962 10.56553048 10.56553048 +C 14.35851024 12.14158452 12.14158452 +C 13.53592813 11.34296512 11.34296512 +H 11.64029952 10.45489049 10.45489049 +H 9.96873321 10.24188442 10.24188442 +H 13.04176741 10.07020003 10.07020003 +H 15.00842921 11.78875501 11.78875501 +H 14.43812867 13.19845403 13.19845403 +H 11.51222681 12.58854064 12.58854064 +""", +) + + +entry( + index = 912, + label = "ONOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58448,0.0703982,-9.10763e-05,6.33424e-08,-1.7738e-11,-3248.37,40.4934], Tmin=(298.15,'K'), Tmax=(849.179,'K')), NASAPolynomial(coeffs=[5.17183,0.0291479,-1.82038e-05,6.12634e-09,-8.91701e-13,-4735.35,-0.31836], Tmin=(849.179,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-28.2816,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00241246,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.7311428883357176 [kcal/mol] +Sf298: 74.58124440470665 [cal/(mol-K)] +O 12.18057101 10.23928953 10.23928953 +O 10.89769609 9.88187984 9.88187984 +N 10.82537493 10.13365233 10.13365233 +C 12.85232262 11.38056373 11.38056373 +C 14.16787568 11.38302334 11.38302334 +H 12.23640764 12.27892345 12.27892345 +H 14.67963628 12.31296056 12.31296056 +H 14.75054206 10.4747358 10.4747358 +H 10.46636392 11.09558532 11.09558532 +H 11.35684418 10.63255934 10.63255934 +""", +) + + +entry( + index = 913, + label = "CC(=O)N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.48169,0.0566493,-7.44394e-05,5.51769e-08,-1.66034e-11,-32151.3,35.8909], Tmin=(298.15,'K'), Tmax=(799.052,'K')), NASAPolynomial(coeffs=[4.08786,0.0237631,-1.27056e-05,3.67187e-09,-4.89255e-13,-33201.2,5.67027], Tmin=(799.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-267.993,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.4666546148951 [kcal/mol] +Sf298: 71.10768121032217 [cal/(mol-K)] +O 12.19147987 10.04632144 10.04632144 +N 13.11837357 11.84944821 11.84944821 +C 10.73037855 11.4023562 11.4023562 +C 12.06325188 11.02734491 11.02734491 +H 9.98947445 11.51184962 11.51184962 +H 10.40802885 10.57953353 10.57953353 +H 10.76594867 12.31885482 12.31885482 +H 14.01316499 11.65603939 11.65603939 +H 13.01604016 12.67969718 12.67969718 +""", +) + + +entry( + index = 914, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08788,0.0399868,-3.81147e-05,2.12076e-08,-5.12853e-12,-34947.7,11.7237], Tmin=(298.15,'K'), Tmax=(889.811,'K')), NASAPolynomial(coeffs=[1.65358,0.0276628,-1.73391e-05,5.64171e-09,-7.55085e-13,-35435.5,-1.18221], Tmin=(889.811,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-291.382,'kJ/mol'), Cp0=(8.31481,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.15403237050685 [kcal/mol] +Sf298: 31.649357046793536 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01906967 1.64592415 12.636359 +Pt 2.83537119 1.63290129 12.58720361 +Pt 5.68025552 1.6454006 12.6323098 +Pt 1.41619973 4.08491454 12.59361307 +Pt 4.24963854 4.08371443 12.59468277 +Pt 7.07911806 4.06511567 12.63098654 +Pt 2.83247482 6.53865252 12.59384354 +Pt 5.66460499 6.53773626 12.58667451 +Pt 8.49416059 6.53610657 12.58875054 +Pt 0.00779594 -0.00388383 14.91440018 +Pt 2.83286904 -0.00108958 14.920596 +Pt 5.66063803 0.00010943 14.91048744 +Pt 1.42757127 2.443174 14.9145995 +Pt 4.24987775 2.44782579 14.92447839 +Pt 7.0820071 2.45034187 15.19134823 +Pt 2.83509566 4.9009483 14.91507898 +Pt 5.66242849 4.90680034 14.91527491 +Pt 8.49663826 4.90455237 14.91345886 +O 8.16503384 3.37365013 17.73537739 +C 7.009432 1.24143432 17.99483256 +C 7.08051716 2.59736747 17.31917674 +H 6.11355581 0.69691206 17.69243332 +H 6.96962342 1.40231155 19.07997211 +H 7.88320472 0.62400236 17.76901861 +H 6.19149967 3.2045534 17.4921638 +H 8.97415241 2.83443504 17.70531455 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 915, + label = "OOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.60484,0.04746,-8.80557e-05,7.94252e-08,-2.74069e-11,1159.9,26.9095], Tmin=(298.15,'K'), Tmax=(720.639,'K')), NASAPolynomial(coeffs=[6.75677,0.00659546,-2.99037e-06,7.25029e-10,-1.02668e-13,98.9673,-6.1937], Tmin=(720.639,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.337,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00112034,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.876467455549268 [kcal/mol] +Sf298: 68.2475637019314 [cal/(mol-K)] +O 11.31575387 10.3444793 10.3444793 +O 10.14603436 10.62457766 10.62457766 +N 13.46538547 10.78580607 10.78580607 +C 12.41418689 10.59128531 10.59128531 +H 9.64203631 11.2224193 11.2224193 +""", +) + + +entry( + index = 916, + label = "ONCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29264,0.065314,-8.07129e-05,5.53705e-08,-1.55415e-11,-23771.7,39.7682], Tmin=(298.15,'K'), Tmax=(841.296,'K')), NASAPolynomial(coeffs=[4.08836,0.0302195,-1.81386e-05,5.78341e-09,-8.05678e-13,-25013.5,5.43493], Tmin=(841.296,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-198.81,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.63843831716242 [kcal/mol] +Sf298: 74.21679522733196 [cal/(mol-K)] +O 10.26140182 12.45203172 12.45203172 +O 13.18972869 12.67102633 12.67102633 +N 10.85273435 11.16880036 11.16880036 +C 12.02820277 10.95520073 10.95520073 +C 13.20986933 11.81250322 11.81250322 +H 11.85389717 11.13946044 11.13946044 +H 12.32660184 9.90237594 9.90237594 +H 10.1308732 10.51080997 10.51080997 +H 14.13580129 11.60161651 11.60161651 +H 10.5456874 13.02029994 13.02029994 +""", +) + + +entry( + index = 917, + label = "COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08701,0.064208,-7.50427e-05,5.16668e-08,-1.49241e-11,-53623.9,40.0903], Tmin=(298.15,'K'), Tmax=(813.986,'K')), NASAPolynomial(coeffs=[3.16531,0.0334804,-1.84126e-05,5.28123e-09,-6.76215e-13,-54641.6,11.2139], Tmin=(813.986,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-446.876,'kJ/mol'), Cp0=(0.000345081,'J/(mol*K)'), CpInf=(0.00267141,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.85131233804658 [kcal/mol] +Sf298: 76.96772562500742 [cal/(mol-K)] +O 12.03449947 11.71019369 11.71019369 +O 12.50265175 9.7129348 9.7129348 +C 14.3233735 11.12039867 11.12039867 +C 10.62318159 11.44661058 11.44661058 +C 12.87990897 10.73899003 10.73899003 +H 14.43148558 11.80065945 11.80065945 +H 14.70201397 11.61847787 11.61847787 +H 14.90910777 10.21679894 10.21679894 +H 10.40647801 11.34554389 11.34554389 +H 10.33203608 10.53061717 10.53061717 +H 10.10812629 12.30553969 12.30553969 +""", +) + + +entry( + index = 918, + label = "CONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87597,0.0586031,-7.05082e-05,4.91792e-08,-1.41847e-11,3594.43,37.3809], Tmin=(298.15,'K'), Tmax=(822.24,'K')), NASAPolynomial(coeffs=[3.33896,0.0283687,-1.53517e-05,4.45847e-09,-5.8734e-13,2572.4,8.61387], Tmin=(822.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.9099,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024129,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.55411216137829 [kcal/mol] +Sf298: 71.01296496883947 [cal/(mol-K)] +O 12.80666727 11.59370027 11.59370027 +N 11.66635335 11.94315633 11.94315633 +N 10.65566903 10.9722236 10.9722236 +C 13.92089567 11.18643604 11.18643604 +H 13.68426422 10.30942273 10.30942273 +H 14.26570518 11.99768866 11.99768866 +H 14.7065648 10.9219301 10.9219301 +H 11.3047629 12.75276748 12.75276748 +H 10.92120358 10.18273913 10.18273913 +H 10.51442159 10.64547864 10.64547864 +""", +) + + +entry( + index = 919, + label = "O=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7905,0.067495,-0.000108978,9.07715e-08,-2.96323e-11,-20277.3,33.4244], Tmin=(298.15,'K'), Tmax=(750.836,'K')), NASAPolynomial(coeffs=[7.48908,0.0180563,-1.02053e-05,3.06626e-09,-4.28173e-13,-21670.7,-8.6845], Tmin=(750.836,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.384,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00189531,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.98235163900514 [kcal/mol] +Sf298: 77.97932696601518 [cal/(mol-K)] +O 9.76702367 13.56987152 13.56987152 +O 14.10425088 12.53458199 12.53458199 +C 10.79376777 11.30269319 11.30269319 +C 12.21877443 10.96310939 10.96310939 +C 10.25557195 12.5040893 12.5040893 +C 13.21341279 11.79698522 11.79698522 +H 10.0960072 10.49483783 10.49483783 +H 12.49947162 9.92231535 9.92231535 +""", +) + + +entry( + index = 920, + label = "CCCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.75461,0.0764118,-7.18198e-05,4.03209e-08,-9.82622e-12,7171.23,47.418], Tmin=(298.15,'K'), Tmax=(919.86,'K')), NASAPolynomial(coeffs=[1.56167,0.0489439,-2.70258e-05,7.85465e-09,-1.00201e-12,6009.28,17.4736], Tmin=(919.86,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.4002,'kJ/mol'), Cp0=(0.000344747,'J/(mol*K)'), CpInf=(0.00370549,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.067193182301875 [kcal/mol] +Sf298: 79.98243075990611 [cal/(mol-K)] +N 13.99845147 11.772112 11.772112 +N 14.53767733 12.25014386 12.25014386 +C 11.65721807 11.33138154 11.33138154 +C 12.97035215 10.74665309 10.74665309 +C 10.982395 12.31317873 12.31317873 +H 11.85270948 11.82189244 11.82189244 +H 10.98140102 10.4939869 10.4939869 +H 13.32334587 9.96312264 9.96312264 +H 12.7937965 10.26777287 10.26777287 +H 10.04242131 12.68154157 12.68154157 +H 11.62488862 13.17157764 13.17157764 +H 10.75609449 11.83300915 11.83300915 +H 14.73491676 11.36728851 11.36728851 +H 15.31345495 11.66670399 11.66670399 +H 14.90235587 13.18255769 13.18255769 +""", +) + + +entry( + index = 921, + label = "NN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62944,0.0584722,-7.81572e-05,5.77972e-08,-1.72073e-11,14813.8,34.9764], Tmin=(298.15,'K'), Tmax=(809.253,'K')), NASAPolynomial(coeffs=[4.52418,0.0231135,-1.26183e-05,3.80651e-09,-5.28345e-13,13656,1.97829], Tmin=(809.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.423,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215432,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.880673415436313 [kcal/mol] +Sf298: 68.41266823736852 [cal/(mol-K)] +N 13.68723212 11.39424869 11.39424869 +N 10.59786679 10.2033531 10.2033531 +N 11.83403562 10.87876309 10.87876309 +C 12.37105859 10.96970377 10.96970377 +H 11.87771733 10.64604251 10.64604251 +H 13.85312959 11.9540555 11.9540555 +H 14.0849288 11.80537301 11.80537301 +H 10.04355057 10.28165808 10.28165808 +H 10.07561426 10.6272137 10.6272137 +""", +) + + +entry( + index = 922, + label = "CC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06407,0.066615,-8.67636e-05,6.25721e-08,-1.83106e-11,-35275.7,38.1639], Tmin=(298.15,'K'), Tmax=(816.294,'K')), NASAPolynomial(coeffs=[4.75297,0.0283098,-1.63744e-05,5.085e-09,-7.0436e-13,-36551.9,2.03796], Tmin=(816.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-294.216,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241271,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.32965622193153 [kcal/mol] +Sf298: 73.96829785573581 [cal/(mol-K)] +O 14.36536977 11.24648562 11.24648562 +O 12.47991026 13.04232828 13.04232828 +N 13.0385876 10.86058433 10.86058433 +C 10.66567788 11.43661304 11.43661304 +C 12.10784025 11.86444313 11.86444313 +H 10.24896092 11.89418455 11.89418455 +H 10.54279413 10.35504151 10.35504151 +H 10.10456391 11.81655913 11.81655913 +H 12.84171035 9.94830981 9.94830981 +H 14.26754739 12.22613997 12.22613997 +""", +) + + +entry( + index = 923, + label = "C=C(C)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.46738,0.0879472,-8.72433e-05,5.02165e-08,-1.23132e-11,-23060.2,49.5648], Tmin=(298.15,'K'), Tmax=(922.499,'K')), NASAPolynomial(coeffs=[2.55874,0.0531459,-3.06562e-05,9.32284e-09,-1.23103e-12,-24541,11.4909], Tmin=(922.499,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.283,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.6470910515481 [kcal/mol] +Sf298: 81.81304842954283 [cal/(mol-K)] +O 15.46923243 12.55963624 12.55963624 +C 13.21133637 11.6571784 11.6571784 +C 14.0634643 12.72566128 12.72566128 +C 11.09847532 13.06881075 13.06881075 +C 11.72429831 11.82489371 11.82489371 +C 11.00642386 10.9068412 10.9068412 +H 13.44321177 11.70133122 11.70133122 +H 13.5213822 10.66964981 10.66964981 +H 13.83253972 13.72205319 13.72205319 +H 13.85435697 12.71613556 12.71613556 +H 10.01478517 13.063075 13.063075 +H 11.32870709 13.16194588 13.16194588 +H 11.48448644 13.97171918 13.97171918 +H 11.46421006 10.01135938 10.01135938 +H 9.93841281 11.01861026 11.01861026 +H 15.74679367 11.71857239 11.71857239 +""", +) + + +entry( + index = 924, + label = "ONC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06215,0.0591153,-7.48258e-05,5.17602e-08,-1.44735e-11,631.87,37.2668], Tmin=(298.15,'K'), Tmax=(850.547,'K')), NASAPolynomial(coeffs=[4.13485,0.0252627,-1.51135e-05,4.94871e-09,-7.11795e-13,-592.186,3.71177], Tmin=(850.547,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.13573,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215434,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.535995306949951 [kcal/mol] +Sf298: 68.64504172463441 [cal/(mol-K)] +O 13.48936683 11.30167316 11.30167316 +N 13.01306579 11.4065624 11.4065624 +C 11.6356431 11.68047006 11.68047006 +C 10.85414563 12.2143649 12.2143649 +H 11.26217404 11.47234925 11.47234925 +H 13.24789094 10.51948171 10.51948171 +H 11.21640199 12.42724659 12.42724659 +H 9.82629736 12.44920611 12.44920611 +H 14.14820262 12.00920713 12.00920713 +""", +) + + +entry( + index = 925, + label = "CC(C)=C(C)O", + molecule = """ +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70821,0.0904311,-0.000100178,6.60608e-08,-1.84267e-11,-27275.9,46.9244], Tmin=(298.15,'K'), Tmax=(836.156,'K')), NASAPolynomial(coeffs=[3.8093,0.0496816,-2.70703e-05,7.76728e-09,-9.96236e-13,-28700.1,7.35717], Tmin=(836.156,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-228.549,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00396418,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.52608710679234 [kcal/mol] +Sf298: 85.7441359039438 [cal/(mol-K)] +O 13.84984549 11.87093594 11.87093594 +C 11.32069349 11.27919125 11.27919125 +C 10.98864297 12.3521135 12.3521135 +C 14.29958737 10.8152471 10.8152471 +C 11.95587849 11.67985412 11.67985412 +C 13.25447868 11.47519839 11.47519839 +H 13.90169928 10.4211969 10.4211969 +H 14.76264904 9.99493505 9.99493505 +H 15.09460031 11.52876083 11.52876083 +H 10.4858782 10.58771413 10.58771413 +H 12.00830216 10.80139914 10.80139914 +H 10.89897393 12.15496445 12.15496445 +H 11.39026212 12.58278316 12.58278316 +H 10.61798712 13.294296 13.294296 +H 10.11044272 11.71740955 11.71740955 +H 13.20108887 12.33141359 12.33141359 +""", +) + + +entry( + index = 926, + label = "COCOC(C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.76596,0.0983977,-9.28965e-05,5.32287e-08,-1.34249e-11,-47659.6,53.7672], Tmin=(298.15,'K'), Tmax=(885.297,'K')), NASAPolynomial(coeffs=[1.70052,0.0646619,-3.57358e-05,1.0184e-08,-1.26933e-12,-48981.6,18.6554], Tmin=(885.297,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.799,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.00473888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.8742785314468 [kcal/mol] +Sf298: 92.5217857461021 [cal/(mol-K)] +O 12.78911989 12.14460725 12.14460725 +O 14.95386836 11.62075868 11.62075868 +C 11.60802691 12.3238936 12.3238936 +C 10.65186179 13.17411031 13.17411031 +C 11.00443614 10.97368297 10.97368297 +C 13.96898331 11.92266865 11.92266865 +C 16.23279063 11.41693431 11.41693431 +H 11.89075858 12.87775372 12.87775372 +H 9.73057473 13.36666973 13.36666973 +H 11.11543368 14.12869305 14.12869305 +H 10.39842999 12.65620922 12.65620922 +H 10.11010004 11.1222906 11.1222906 +H 10.72772928 10.41426306 10.41426306 +H 11.70514961 10.3692567 10.3692567 +H 14.25073119 12.83159975 12.83159975 +H 13.86241714 11.07964104 11.07964104 +H 16.20948063 10.61036774 10.61036774 +H 16.90809075 11.13799488 11.13799488 +H 16.60505674 12.3313483 12.3313483 +""", +) + + +entry( + index = 927, + label = "C=CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28168,0.0762017,-8.74339e-05,5.59183e-08,-1.47872e-11,9021.15,44.6315], Tmin=(298.15,'K'), Tmax=(878.555,'K')), NASAPolynomial(coeffs=[3.8886,0.0390021,-2.39199e-05,7.72145e-09,-1.07208e-12,7585.57,6.27269], Tmin=(878.555,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.2408,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.787652664210047 [kcal/mol] +Sf298: 78.55105610070454 [cal/(mol-K)] +O 15.25892596 13.18835761 13.18835761 +N 13.6078095 11.82498519 11.82498519 +N 14.52453529 12.65512853 12.65512853 +C 12.65322166 11.15343804 11.15343804 +C 11.23026844 11.63909683 11.63909683 +C 10.82085846 12.73885122 12.73885122 +H 13.01379244 11.2903696 11.2903696 +H 12.69097961 10.07653132 10.07653132 +H 10.50467704 11.00093985 11.00093985 +H 13.58382347 11.73071585 11.73071585 +H 9.77212569 13.0056335 13.0056335 +H 11.50803417 13.40370534 13.40370534 +""", +) + + +entry( + index = 928, + label = "CCC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19552,0.0852449,-0.000104253,7.15947e-08,-2.02505e-11,-40941.7,44.0088], Tmin=(298.15,'K'), Tmax=(832.802,'K')), NASAPolynomial(coeffs=[5.04452,0.0408628,-2.43108e-05,7.5978e-09,-1.03842e-12,-42480.7,1.1219], Tmin=(832.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.839,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318816,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.88843154792994 [kcal/mol] +Sf298: 82.41371804212963 [cal/(mol-K)] +O 13.45321447 12.39345291 12.39345291 +O 16.77262703 11.41678753 11.41678753 +C 11.98007932 11.77140608 11.77140608 +C 10.81241712 12.36039946 12.36039946 +C 13.32627242 11.87118192 11.87118192 +C 14.46009809 11.29101767 11.29101767 +C 15.70000747 11.34551335 11.34551335 +H 11.80608037 10.71279255 10.71279255 +H 12.08958775 12.26672394 12.26672394 +H 9.88209665 12.23669923 12.23669923 +H 10.96225412 13.42398218 13.42398218 +H 10.70362919 11.86837481 11.86837481 +H 14.30899185 10.81957095 10.81957095 +""", +) + + +entry( + index = 929, + label = "O=CCNN=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1188,0.0699209,-9.132e-05,6.55385e-08,-1.91502e-11,-14852.4,40.6407], Tmin=(298.15,'K'), Tmax=(813.261,'K')), NASAPolynomial(coeffs=[4.90111,0.0304757,-1.85673e-05,5.9007e-09,-8.17469e-13,-16156.8,3.60692], Tmin=(813.261,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.37,'kJ/mol'), Cp0=(0.000344884,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.553997310467093 [kcal/mol] +Sf298: 79.87497525917304 [cal/(mol-K)] +O 11.41961949 12.62279121 12.62279121 +O 14.29643134 12.73521909 12.73521909 +N 12.87946786 11.61725786 11.61725786 +N 13.15887375 12.2720204 12.2720204 +C 11.52784562 11.1834969 11.1834969 +C 10.86813944 11.84046111 11.84046111 +H 11.47324182 10.09612625 10.09612625 +H 10.93965498 11.40019873 11.40019873 +H 13.56487385 11.67751009 11.67751009 +H 9.81777805 11.51793164 11.51793164 +""", +) + + +entry( + index = 930, + label = "NOC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65028,0.0707018,-9.19962e-05,6.39947e-08,-1.78594e-11,-21504.2,40.1616], Tmin=(298.15,'K'), Tmax=(853.547,'K')), NASAPolynomial(coeffs=[5.34961,0.0285208,-1.78605e-05,6.08442e-09,-8.95877e-13,-23040.4,-1.83157], Tmin=(853.547,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-180.117,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241253,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.035046564791706 [kcal/mol] +Sf298: 73.28659691549018 [cal/(mol-K)] +O 12.94929089 11.48774541 11.48774541 +O 11.2929393 13.10363876 13.10363876 +N 13.7753958 12.6812147 12.6812147 +C 11.58961795 11.79648155 11.79648155 +C 10.71817144 10.78707044 10.78707044 +H 11.05959653 9.77173201 9.77173201 +H 9.67168099 10.98811703 10.98811703 +H 14.25608558 12.62619096 12.62619096 +H 14.47228325 12.49673914 12.49673914 +H 12.1479741 13.57770408 13.57770408 +""", +) + + +entry( + index = 931, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.422449,0.0253298,-4.02565e-05,3.19288e-08,-9.92265e-12,-10076.4,0.419775], Tmin=(298.15,'K'), Tmax=(774.152,'K')), NASAPolynomial(coeffs=[3.00972,0.00759609,-5.89576e-06,2.33899e-09,-3.67163e-13,-10607.8,-15.2599], Tmin=(774.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.5067,'kJ/mol'), Cp0=(1.98992e-06,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.6288776171591 [kcal/mol] +Sf298: 8.02025613439564 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01686588 1.64288837 12.62359055 +Pt 2.84701167 1.64393163 12.6284823 +Pt 5.66315853 1.64638176 12.62154008 +Pt 1.41546637 4.08412496 12.58717771 +Pt 4.25724099 4.08119313 12.62151559 +Pt 7.06847917 4.08080462 12.6220651 +Pt 2.83132539 6.53851386 12.58716516 +Pt 5.66113347 6.51975188 12.62368587 +Pt 8.49170554 6.53949666 12.58734882 +Pt -0.00488861 -0.00275873 14.92676208 +Pt 2.82564025 -0.00807264 14.9273426 +Pt 5.66032874 -0.0240848 14.90494985 +Pt 1.40572027 2.45124612 14.92718506 +Pt 4.13794904 2.38914611 15.03663907 +Pt 7.16635396 2.40198119 15.04173627 +Pt 2.80923616 4.91389791 14.90480249 +Pt 5.66330541 5.00524185 15.04171185 +Pt 8.51777638 4.91759371 14.90580735 +O 5.70044704 3.29124002 17.47071605 +N 5.642665 3.2578289 16.06211471 +H 4.89522008 2.82574872 17.76896427 +""", +) + + +entry( + index = 932, + label = "CNC=CC", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22331,0.0726352,-7.15678e-05,4.25903e-08,-1.09861e-11,2714.25,44.471], Tmin=(298.15,'K'), Tmax=(879.861,'K')), NASAPolynomial(coeffs=[1.82236,0.0451496,-2.47082e-05,7.08364e-09,-8.97005e-13,1650.42,16.0782], Tmin=(879.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.7347,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.203882163959 [kcal/mol] +Sf298: 77.96213304076589 [cal/(mol-K)] +N 13.76019417 10.71583452 10.71583452 +C 15.06067494 11.27371464 11.27371464 +C 10.73020816 10.88633345 10.88633345 +C 11.51923392 10.41535422 10.41535422 +C 12.86354707 10.38964286 10.38964286 +H 15.00082226 12.28161259 12.28161259 +H 15.69243164 11.31620881 11.31620881 +H 15.5459507 10.61988105 10.61988105 +H 9.72340749 11.19019583 11.19019583 +H 10.62140978 10.107082 10.107082 +H 11.19639015 11.74945743 11.74945743 +H 13.33701555 11.16845358 11.16845358 +H 10.96831157 10.04034296 10.04034296 +H 13.34679222 10.03423046 10.03423046 +""", +) + + +entry( + index = 933, + label = "O=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55697,0.0636282,-8.76998e-05,6.6044e-08,-2.00517e-11,-34573.6,36.9107], Tmin=(298.15,'K'), Tmax=(791.681,'K')), NASAPolynomial(coeffs=[5.07851,0.0250518,-1.46131e-05,4.502e-09,-6.18866e-13,-35782.6,1.85714], Tmin=(791.681,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-288.012,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00215411,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.90207191904483 [kcal/mol] +Sf298: 75.42170650227919 [cal/(mol-K)] +O 12.98697535 11.71004452 11.71004452 +O 14.28518864 11.13549061 11.13549061 +O 10.40709504 12.19788698 12.19788698 +C 12.0798041 10.62681315 10.62681315 +C 10.70532727 11.08583165 11.08583165 +H 11.98850834 10.19633884 10.19633884 +H 12.39726332 9.81684442 9.81684442 +H 9.95534755 10.26427781 10.26427781 +H 14.86555644 11.55744036 11.55744036 +""", +) + + +entry( + index = 934, + label = "CN=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52209,0.0693142,-7.93515e-05,5.3354e-08,-1.50467e-11,-24571,40.906], Tmin=(298.15,'K'), Tmax=(831.132,'K')), NASAPolynomial(coeffs=[3.29311,0.0365139,-2.01533e-05,5.86893e-09,-7.63171e-13,-25703.8,9.28738], Tmin=(831.132,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.565,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292988,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.9933373759261 [kcal/mol] +Sf298: 76.33577248778215 [cal/(mol-K)] +O 13.49603838 13.26513068 13.26513068 +N 11.54573308 12.10282032 12.10282032 +C 13.74724443 10.90940745 10.90940745 +C 10.76408434 10.87668539 10.87668539 +C 12.80915573 12.07582912 12.07582912 +H 13.30752521 10.15011523 10.15011523 +H 13.96752879 10.44566828 10.44566828 +H 14.68466631 11.25107888 11.25107888 +H 9.94163924 10.97905948 10.97905948 +H 10.3167028 10.73075322 10.73075322 +H 11.32488467 9.97148791 9.97148791 +H 12.82357958 13.95528992 13.95528992 +""", +) + + +entry( + index = 935, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4885,0.0508137,-6.36557e-05,4.44786e-08,-1.26937e-11,-55812,35.5827], Tmin=(298.15,'K'), Tmax=(831.281,'K')), NASAPolynomial(coeffs=[3.29483,0.022985,-1.34403e-05,4.20688e-09,-5.8227e-13,-56773.5,8.7502], Tmin=(831.281,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-464.884,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189561,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.85343201313174 [kcal/mol] +Sf298: 67.7416270693369 [cal/(mol-K)] +O 12.94608355 10.17462426 10.17462426 +O 12.45042256 12.37018258 12.37018258 +C 10.64508664 10.78999323 10.78999323 +C 12.0772216 11.23154431 11.23154431 +H 10.04153129 11.63569515 11.63569515 +H 10.56313503 9.96568403 9.96568403 +H 10.27417916 10.44236195 10.44236195 +H 13.83717659 10.54110189 10.54110189 +""", +) + + +entry( + index = 936, + label = "O=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.19615,0.0562967,-9.63492e-05,8.19074e-08,-2.70086e-11,13897.9,30.0549], Tmin=(298.15,'K'), Tmax=(745.558,'K')), NASAPolynomial(coeffs=[7.03871,0.0121176,-7.4681e-06,2.43441e-09,-3.6084e-13,12669.9,-7.25588], Tmin=(745.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(115.984,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.48373620071733 [kcal/mol] +Sf298: 72.35010200573893 [cal/(mol-K)] +O 10.21742291 12.98298775 12.98298775 +O 12.81135874 12.19083632 12.19083632 +N 10.99510737 10.88313676 10.88313676 +N 10.0228684 11.83135029 11.83135029 +N 12.43871219 11.09824015 11.09824015 +H 10.80066937 9.97670778 9.97670778 +""", +) + + +entry( + index = 937, + label = "CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42589,0.0658679,-7.60992e-05,5.05761e-08,-1.40134e-11,-1743.28,40.9957], Tmin=(298.15,'K'), Tmax=(844.231,'K')), NASAPolynomial(coeffs=[3.28369,0.0340721,-1.95957e-05,5.94904e-09,-7.95812e-13,-2875.97,9.76313], Tmin=(844.231,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-15.7703,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00267165,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.8300302541971006 [kcal/mol] +Sf298: 75.80445786239429 [cal/(mol-K)] +O 13.93483428 10.17341001 10.17341001 +N 12.79045624 12.02466437 12.02466437 +N 13.88164026 11.35336449 11.35336449 +C 11.71669528 11.47425492 11.47425492 +C 10.63918612 10.7501197 10.7501197 +H 12.18337148 10.78788695 10.78788695 +H 11.28982353 12.31125166 12.31125166 +H 9.87192706 10.35639868 10.35639868 +H 11.07074565 9.91767683 9.91767683 +H 10.16017674 11.42991445 11.42991445 +H 12.77482653 12.98161912 12.98161912 +""", +) + + +entry( + index = 938, + label = "CON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54532,0.0483008,-7.05948e-05,5.69059e-08,-1.84068e-11,-17204.1,31.2932], Tmin=(298.15,'K'), Tmax=(751.503,'K')), NASAPolynomial(coeffs=[4.22434,0.0175911,-9.29866e-06,2.5299e-09,-3.17824e-13,-18071.3,5.10622], Tmin=(751.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.131,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163708,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.873117445465702 [kcal/mol] +Sf298: 67.99067596197165 [cal/(mol-K)] +O 11.93465296 9.82016123 9.82016123 +O 13.48002162 11.40818416 11.40818416 +N 13.32906801 10.23758671 10.23758671 +C 10.97043569 10.89162805 10.89162805 +H 11.12622657 11.61000445 11.61000445 +H 11.04091889 11.40813156 11.40813156 +H 10.00475711 10.4032207 10.4032207 +""", +) + + +entry( + index = 939, + label = "C=CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.00354,0.0907598,-7.98105e-05,4.12777e-08,-9.32688e-12,-5112.14,52.5396], Tmin=(298.15,'K'), Tmax=(969.707,'K')), NASAPolynomial(coeffs=[1.13903,0.0613056,-3.42623e-05,9.97271e-09,-1.25849e-12,-6497.78,18.2985], Tmin=(969.707,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.5008,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0044807,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.951855700739726 [kcal/mol] +Sf298: 83.83091390986692 [cal/(mol-K)] +C 11.86398642 12.2484837 12.2484837 +C 13.13303785 11.98078854 11.98078854 +C 11.02895295 10.98161847 10.98161847 +C 11.01856031 13.34515313 13.34515313 +C 14.09502139 10.99543084 10.99543084 +C 15.31604055 11.29346112 11.29346112 +H 12.19899122 12.61542971 12.61542971 +H 13.65086994 12.93202625 12.93202625 +H 12.81036864 11.62091093 11.62091093 +H 10.71638438 10.5440569 10.5440569 +H 10.1274424 11.21028223 11.21028223 +H 11.58457598 10.2214283 10.2214283 +H 11.59786512 14.26109166 14.26109166 +H 10.6610654 13.02085857 13.02085857 +H 10.14487938 13.58937826 13.58937826 +H 13.75497 9.96498756 9.96498756 +H 15.70765937 12.30404331 12.30404331 +H 15.96681697 10.53851971 10.53851971 +""", +) + + +entry( + index = 940, + label = "C=CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.26279,0.0862804,-8.4645e-05,4.88386e-08,-1.2105e-11,2246.55,48.4576], Tmin=(298.15,'K'), Tmax=(910.528,'K')), NASAPolynomial(coeffs=[2.25029,0.0532742,-3.02693e-05,9.02494e-09,-1.17327e-12,878.41,12.9157], Tmin=(910.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.2711,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396331,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.657079282159894 [kcal/mol] +Sf298: 81.14776944982431 [cal/(mol-K)] +C 10.88755637 11.89017137 11.89017137 +C 11.52916112 14.30071612 14.30071612 +C 11.9814547 12.86923903 12.86923903 +C 13.28188954 12.53744559 12.53744559 +C 13.87776719 11.22202712 11.22202712 +C 15.19222651 10.97258296 10.97258296 +H 10.41005089 12.17094992 12.17094992 +H 11.23237612 10.86273292 10.86273292 +H 10.09939526 11.91616188 11.91616188 +H 12.35730255 14.97386904 14.97386904 +H 10.76939238 14.41582616 14.41582616 +H 11.06315285 14.6334658 14.6334658 +H 13.2212573 10.38550304 10.38550304 +H 13.98160541 13.34076695 13.34076695 +H 15.90174323 11.76360128 11.76360128 +H 15.59163839 9.97260546 9.97260546 +""", +) + + +entry( + index = 941, + label = "C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14241,0.0634736,-8.25548e-05,5.77999e-08,-1.63224e-11,8943.36,38.8173], Tmin=(298.15,'K'), Tmax=(841.679,'K')), NASAPolynomial(coeffs=[4.64788,0.0264513,-1.65761e-05,5.54079e-09,-8.00297e-13,7631.96,2.57628], Tmin=(841.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.2909,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.276108234012245 [kcal/mol] +Sf298: 72.81498492508777 [cal/(mol-K)] +O 9.94405002 10.78581314 10.78581314 +N 11.80095193 11.91453225 11.91453225 +N 10.4258403 11.88858438 11.88858438 +C 12.66985519 10.83623817 10.83623817 +C 13.99799473 10.93159403 10.93159403 +H 12.15883614 9.91055298 9.91055298 +H 12.14745556 12.83800224 12.83800224 +H 14.62100747 10.05687954 10.05687954 +H 14.48831589 11.86728956 11.86728956 +""", +) + + +entry( + index = 942, + label = "CC(C)OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13406,0.087303,-8.8058e-05,5.24577e-08,-1.33973e-11,-51420.2,48.6376], Tmin=(298.15,'K'), Tmax=(890.108,'K')), NASAPolynomial(coeffs=[2.55211,0.0527605,-2.98438e-05,8.85416e-09,-1.14988e-12,-52788.5,12.4514], Tmin=(890.108,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.786,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396328,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.87032956984672 [kcal/mol] +Sf298: 83.3255381807574 [cal/(mol-K)] +O 13.14810081 12.65969075 12.65969075 +O 15.43516637 12.91847198 12.91847198 +C 11.96329493 12.17190531 12.17190531 +C 10.83923463 13.12988283 13.12988283 +C 11.64892519 10.7244963 10.7244963 +C 14.37571305 12.11427385 12.11427385 +H 12.13473303 12.22394269 12.22394269 +H 11.08982754 14.15031973 14.15031973 +H 9.91097918 12.8416062 12.8416062 +H 10.67325575 13.11295765 13.11295765 +H 10.72035553 10.40134171 10.40134171 +H 12.43766769 10.03891847 10.03891847 +H 11.52977376 10.64058355 10.64058355 +H 14.56603103 11.12027806 11.12027806 +H 14.34008658 12.05362791 12.05362791 +H 15.27315941 13.82024902 13.82024902 +""", +) + + +entry( + index = 943, + label = "C=COOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19374,0.0841705,-0.000107991,7.52545e-08,-2.12251e-11,-3578.3,43.6217], Tmin=(298.15,'K'), Tmax=(841.731,'K')), NASAPolynomial(coeffs=[5.93307,0.0360444,-2.22238e-05,7.32197e-09,-1.0476e-12,-5283.02,-3.48906], Tmin=(841.731,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-31.1951,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293033,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.7854460998916077 [kcal/mol] +Sf298: 80.75873477995252 [cal/(mol-K)] +O 13.31162609 12.26634958 12.26634958 +O 12.38271881 10.89448757 10.89448757 +C 14.57915769 11.85566381 11.85566381 +C 11.24599317 11.22153199 11.22153199 +C 15.54435334 12.32182066 12.32182066 +C 10.0626532 10.8520612 10.8520612 +H 14.77454802 11.21352613 11.21352613 +H 11.35404972 11.69823109 11.69823109 +H 16.58473791 12.16102956 12.16102956 +H 15.30165873 12.93330345 12.93330345 +H 9.16432868 10.91788355 10.91788355 +H 10.00308534 10.40557036 10.40557036 +""", +) + + +entry( + index = 944, + label = "OC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87759,0.0578826,-7.59839e-05,5.30874e-08,-1.49177e-11,-40055.9,37.6122], Tmin=(298.15,'K'), Tmax=(845.272,'K')), NASAPolynomial(coeffs=[4.35164,0.023676,-1.52881e-05,5.22162e-09,-7.62257e-13,-41278.2,3.94979], Tmin=(845.272,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-334.028,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189603,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.33403701370476 [kcal/mol] +Sf298: 70.61013584223147 [cal/(mol-K)] +O 14.05779992 10.42496093 10.42496093 +O 13.69493408 11.57310198 11.57310198 +N 10.98664945 11.82176668 11.82176668 +C 11.87915328 11.2417857 11.2417857 +C 13.28327171 11.13014313 11.13014313 +H 11.72681626 10.79221902 10.79221902 +H 10.08999671 11.81580001 11.81580001 +H 14.94822277 10.36617057 10.36617057 +""", +) + + +entry( + index = 945, + label = "NN=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23266,0.0556337,-7.92721e-05,6.10873e-08,-1.8746e-11,28313.8,33.0081], Tmin=(298.15,'K'), Tmax=(791.024,'K')), NASAPolynomial(coeffs=[4.93404,0.0193954,-1.05578e-05,3.17864e-09,-4.4515e-13,27180,0.112583], Tmin=(791.024,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(234.945,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.68437619150133 [kcal/mol] +Sf298: 67.26558291796977 [cal/(mol-K)] +N 10.42676087 10.52592856 10.52592856 +N 11.6284121 10.40735959 10.40735959 +C 13.93593216 11.00031332 11.00031332 +C 12.7160787 10.71639228 10.71639228 +H 14.52822467 10.28077371 10.28077371 +H 14.37010473 11.97310425 11.97310425 +H 10.44854105 11.31825316 11.31825316 +H 9.68003668 10.64830476 10.64830476 +""", +) + + +entry( + index = 946, + label = "NNCO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06073,0.0599974,-7.25701e-05,4.99845e-08,-1.4142e-11,-9175.13,38.1625], Tmin=(298.15,'K'), Tmax=(837.802,'K')), NASAPolynomial(coeffs=[3.5844,0.0282689,-1.57597e-05,4.77562e-09,-6.50798e-13,-10288.5,7.28006], Tmin=(837.802,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.3861,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.840969153519868 [kcal/mol] +Sf298: 71.13257769955217 [cal/(mol-K)] +O 10.83430574 11.20121556 11.20121556 +N 12.14049081 12.07485355 12.07485355 +N 13.37866876 11.35893898 11.35893898 +C 10.94443481 11.33046227 11.33046227 +H 10.10006928 11.90246133 11.90246133 +H 10.94352096 10.3195157 10.3195157 +H 12.08975171 12.50343524 12.50343524 +H 13.62519784 11.3342059 11.3342059 +H 13.25418658 10.38653332 10.38653332 +H 10.38398047 10.36992157 10.36992157 +""", +) + + +entry( + index = 947, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0192153,0.0267517,-5.5329e-05,5.48225e-08,-2.04534e-11,12212.7,18.4806], Tmin=(298.15,'K'), Tmax=(675.873,'K')), NASAPolynomial(coeffs=[4.28101,0.00130077,1.15799e-06,-8.97308e-10,1.57809e-13,11631.4,-0.580728], Tmin=(675.873,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.174,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.843986799525197 [kcal/mol] +Sf298: 48.348150159057894 [cal/(mol-K)] +N 12.20641235 9.99698339 9.99698339 +C 11.0491585 10.00654991 10.00654991 +H 9.98249748 10.01601083 10.01601083 +""", +) + + +entry( + index = 948, + label = "C=C(C)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07123,0.071138,-7.37803e-05,4.52356e-08,-1.18316e-11,-20303.3,42.9732], Tmin=(298.15,'K'), Tmax=(876.137,'K')), NASAPolynomial(coeffs=[2.36848,0.0417374,-2.34446e-05,6.9342e-09,-9.0255e-13,-21431.7,12.7569], Tmin=(876.137,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-170.54,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318839,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.607957013711605 [kcal/mol] +Sf298: 75.66857005916188 [cal/(mol-K)] +O 12.05137748 10.97919301 10.97919301 +C 14.36103194 11.13661999 11.13661999 +C 10.67549121 11.3225214 11.3225214 +C 12.98069234 11.58562217 11.58562217 +C 12.70478276 12.46095486 12.46095486 +H 14.45427244 10.05275439 10.05275439 +H 15.10896231 11.61987445 11.61987445 +H 14.56315551 11.38047491 11.38047491 +H 10.51822657 12.3965418 12.3965418 +H 10.12061492 10.76527353 10.76527353 +H 10.33572037 11.03657293 11.03657293 +H 13.51611628 12.88782271 12.88782271 +H 11.70480824 12.77542786 12.77542786 +""", +) + + +entry( + index = 949, + label = "CN=NC=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08603,0.0618502,-7.38008e-05,5.01709e-08,-1.41414e-11,27804.8,38.9463], Tmin=(298.15,'K'), Tmax=(833.279,'K')), NASAPolynomial(coeffs=[3.37816,0.0308234,-1.7955e-05,5.49614e-09,-7.39567e-13,26727.4,8.93854], Tmin=(833.279,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(230.104,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241311,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.773535036494415 [kcal/mol] +Sf298: 73.39549673054837 [cal/(mol-K)] +N 13.73124524 11.21449872 11.21449872 +N 13.05623668 11.44934572 11.44934572 +N 10.97162099 10.57032059 10.57032059 +C 15.15987664 11.04020497 11.04020497 +C 11.64699202 11.54918618 11.54918618 +H 15.70490681 11.78381454 11.78381454 +H 15.39385991 11.12899878 11.12899878 +H 15.44241988 10.05712499 10.05712499 +H 11.24959497 12.48845166 12.48845166 +H 9.97299177 10.78520462 10.78520462 +""", +) + + +entry( + index = 950, + label = "COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88337,0.0596901,-7.55226e-05,5.28231e-08,-1.5073e-11,-76136,38.1552], Tmin=(298.15,'K'), Tmax=(830.473,'K')), NASAPolynomial(coeffs=[3.94351,0.0268047,-1.61185e-05,5.13099e-09,-7.14542e-13,-77269.8,6.48837], Tmin=(830.473,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-633.978,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215462,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.8696590502283 [kcal/mol] +Sf298: 72.72965160886498 [cal/(mol-K)] +O 12.08601799 11.87453169 11.87453169 +O 14.25131967 11.66937187 11.66937187 +O 13.07231689 9.92414154 9.92414154 +C 10.79050651 11.358678 11.358678 +C 13.12003748 11.04089289 11.04089289 +H 10.76814462 11.2075888 11.2075888 +H 10.08056057 12.12524511 12.12524511 +H 10.5822636 10.41748041 10.41748041 +H 14.97567653 11.04624697 11.04624697 +""", +) + + +entry( + index = 951, + label = "C=COC=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7687,0.082478,-8.91536e-05,5.52004e-08,-1.43451e-11,-10391.3,46.4516], Tmin=(298.15,'K'), Tmax=(886.173,'K')), NASAPolynomial(coeffs=[3.38471,0.0456758,-2.68607e-05,8.33839e-09,-1.12497e-12,-11836.4,8.10125], Tmin=(886.173,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.4416,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.55608408376983 [kcal/mol] +Sf298: 80.2083808786107 [cal/(mol-K)] +O 14.2961563 11.51592945 11.51592945 +C 10.565614 11.23045311 11.23045311 +C 11.9396044 11.67409117 11.67409117 +C 13.05651746 11.05731016 11.05731016 +C 15.40741557 10.84996398 10.84996398 +C 16.63671506 11.26422526 11.26422526 +H 10.59863208 10.36264449 10.36264449 +H 9.96214261 10.9635174 10.9635174 +H 10.02858988 12.02960145 12.02960145 +H 12.02813986 12.54759556 12.54759556 +H 15.20766104 9.96942741 9.96942741 +H 13.06731109 10.18218045 10.18218045 +H 16.81121377 12.14479535 12.14479535 +H 17.48642073 10.7093368 10.7093368 +""", +) + + +entry( + index = 952, + label = "CCCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.05254,0.0916197,-8.16984e-05,4.27331e-08,-9.72228e-12,-35168.8,52.2123], Tmin=(298.15,'K'), Tmax=(967.728,'K')), NASAPolynomial(coeffs=[1.35539,0.0610002,-3.42382e-05,1.00383e-08,-1.2761e-12,-36602.6,16.7162], Tmin=(967.728,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-295.425,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.6615846265417 [kcal/mol] +Sf298: 82.99223642530075 [cal/(mol-K)] +O 11.82993739 10.98877485 10.98877485 +C 11.95733255 11.11022033 11.11022033 +C 12.95077246 12.24578446 12.24578446 +C 14.37356118 12.01039065 12.01039065 +C 10.59967423 11.37562227 11.37562227 +C 15.16242687 10.94255671 10.94255671 +H 12.36218059 10.16914404 10.16914404 +H 14.3239218 11.75006332 11.75006332 +H 14.91729491 12.95924 12.95924 +H 12.99060421 12.42822819 12.42822819 +H 12.53656716 13.15033469 13.15033469 +H 15.2281742 11.19098849 11.19098849 +H 16.18085592 10.85938804 10.85938804 +H 14.70142897 9.95540894 9.95540894 +H 10.69525778 11.42965897 11.42965897 +H 10.18150235 12.31831764 12.31831764 +H 9.89009375 10.57621806 10.57621806 +H 11.20285677 10.27880964 10.27880964 +""", +) + + +entry( + index = 953, + label = "C=C(C)CO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19003,0.0738018,-7.96139e-05,4.99569e-08,-1.32011e-11,-20614,43.6334], Tmin=(298.15,'K'), Tmax=(874.775,'K')), NASAPolynomial(coeffs=[2.98711,0.04098,-2.33274e-05,7.05627e-09,-9.39235e-13,-21869.5,9.96879], Tmin=(874.775,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.151,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318918,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.145752299503116 [kcal/mol] +Sf298: 76.77557865029999 [cal/(mol-K)] +O 13.75554495 11.11529721 11.11529721 +C 12.81565324 12.08419025 12.08419025 +C 10.70703308 10.92903897 10.92903897 +C 11.54017306 12.17970845 12.17970845 +C 11.17179012 13.33425705 13.33425705 +H 12.57639861 11.8454038 11.8454038 +H 13.34496827 13.03712347 13.03712347 +H 10.45463664 10.55513506 10.55513506 +H 9.77869835 11.10543916 11.10543916 +H 11.2499578 10.13035402 10.13035402 +H 11.78863078 14.2227237 14.2227237 +H 10.24177563 13.4314722 13.4314722 +H 13.45926253 10.23279406 10.23279406 +""", +) + + +entry( + index = 954, + label = "NNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25993,0.0596409,-6.99282e-05,4.64146e-08,-1.2672e-11,18575.9,38.3161], Tmin=(298.15,'K'), Tmax=(862.289,'K')), NASAPolynomial(coeffs=[3.34837,0.0289858,-1.66011e-05,5.18482e-09,-7.18252e-13,17436.3,7.4141], Tmin=(862.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.156,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241321,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.190308531399104 [kcal/mol] +Sf298: 69.14773375592104 [cal/(mol-K)] +N 13.09907147 10.93175434 10.93175434 +N 14.37520548 10.76088729 10.76088729 +C 12.05125561 11.46996618 11.46996618 +C 10.76809335 11.08517089 11.08517089 +H 12.85436121 10.08054857 10.08054857 +H 12.35472552 12.3055144 12.3055144 +H 14.25248692 10.56390719 10.56390719 +H 14.88368634 11.63569252 11.63569252 +H 10.45336476 10.2460924 10.2460924 +H 10.00152396 11.63331734 11.63331734 +""", +) + + +entry( + index = 955, + label = "CNOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05883,0.0707829,-7.80008e-05,4.90435e-08,-1.28718e-11,1679.3,43.87], Tmin=(298.15,'K'), Tmax=(882.167,'K')), NASAPolynomial(coeffs=[3.16569,0.0380277,-2.23098e-05,6.96055e-09,-9.46823e-13,404.547,9.92107], Tmin=(882.167,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.2435,'kJ/mol'), Cp0=(0.000345872,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.991929865877493 [kcal/mol] +Sf298: 77.07113110002945 [cal/(mol-K)] +O 12.92069527 10.04161927 10.04161927 +N 13.71745868 10.97285433 10.97285433 +C 14.98265094 11.14025213 11.14025213 +C 11.58911967 10.37904958 10.37904958 +C 10.95534949 11.38448924 11.38448924 +H 14.80436236 11.73442951 11.73442951 +H 15.64952802 11.69610072 11.69610072 +H 15.45682668 10.19293967 10.19293967 +H 13.89548399 10.40922234 10.40922234 +H 11.08244124 9.6544385 9.6544385 +H 11.46332929 12.10055549 12.10055549 +H 9.89044663 11.48626564 11.48626564 +""", +) + + +entry( + index = 956, + label = "C=NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.94179,0.0516637,-5.63397e-05,3.52624e-08,-9.25941e-12,14822.6,37.0591], Tmin=(298.15,'K'), Tmax=(879.107,'K')), NASAPolynomial(coeffs=[2.17463,0.0283828,-1.66145e-05,5.13581e-09,-6.91699e-13,13923,13.0348], Tmin=(879.107,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.004,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.41387426109207 [kcal/mol] +Sf298: 66.54453499736893 [cal/(mol-K)] +N 13.27319897 11.96539567 11.96539567 +C 12.1364577 11.14784133 11.14784133 +C 10.90742009 11.66788897 11.66788897 +C 14.4211945 11.40854596 11.40854596 +H 12.28443725 10.07088322 10.07088322 +H 10.77148507 12.73506387 12.73506387 +H 10.03035287 11.03768389 11.03768389 +H 15.31222136 12.02948317 12.02948317 +H 14.56295046 10.3269211 10.3269211 +""", +) + + +entry( + index = 957, + label = "N=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.741313,0.0395799,-6.64638e-05,5.80376e-08,-1.98474e-11,40583.5,27.1045], Tmin=(298.15,'K'), Tmax=(720.214,'K')), NASAPolynomial(coeffs=[4.55479,0.0101649,-5.19892e-06,1.32594e-09,-1.61076e-13,39820.6,3.29222], Tmin=(720.214,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(337.795,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112027,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 82.74487790762424 [kcal/mol] +Sf298: 63.98344180809689 [cal/(mol-K)] +N 11.15888754 10.05352377 10.05352377 +N 10.05403937 10.40109853 10.40109853 +N 13.31540288 11.35045541 11.35045541 +C 12.27702112 10.81751709 10.81751709 +H 10.13423409 11.29299447 11.29299447 +""", +) + + +entry( + index = 958, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.21788,0.0179201,-3.72437e-05,3.88827e-08,-1.57543e-11,7201.3,-6.17867], Tmin=(298.15,'K'), Tmax=(607.952,'K')), NASAPolynomial(coeffs=[3.35434,0.0038635,-2.56227e-06,8.5223e-10,-1.15689e-13,6941.52,-15.4226], Tmin=(607.952,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(61.1117,'kJ/mol'), Cp0=(0.000782759,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.097630779240248 [kcal/mol] +Sf298: 9.455439094340193 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01350724 1.64240315 12.62560271 +Pt 2.83125816 1.63487248 12.58815316 +Pt 5.67602499 1.6424711 12.62560921 +Pt 1.41554438 4.0865167 12.59562612 +Pt 4.24702308 4.08656501 12.5956168 +Pt 7.07808294 4.0709997 12.6256311 +Pt 2.83131927 6.53861423 12.59563548 +Pt 5.66229285 6.53834285 12.58821241 +Pt 8.49393927 6.53838139 12.58819865 +Pt 0.0112776 -0.01351183 14.91617704 +Pt 2.83121964 -4.835e-05 14.92322525 +Pt 5.6512501 -0.01346491 14.91619592 +Pt 1.43290802 2.44888014 14.91618687 +Pt 4.22961217 2.44895215 14.91618169 +Pt 7.07809983 2.45196631 15.05770066 +Pt 2.83130444 4.90391998 14.9232015 +Pt 5.656465 4.92040533 14.9161329 +Pt 8.49974273 4.92040141 14.91615981 +N 7.07817607 2.45195513 18.16772514 +C 7.07814689 2.45195271 16.99453424 +""", +) + + +entry( + index = 959, + label = "C=C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36153,0.0714962,-9.36819e-05,6.64859e-08,-1.90916e-11,-23947.8,39.8477], Tmin=(298.15,'K'), Tmax=(828.004,'K')), NASAPolynomial(coeffs=[5.20219,0.0301269,-1.87399e-05,6.14819e-09,-8.7425e-13,-25366,0.148743], Tmin=(828.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.161,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241225,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.67097999110025 [kcal/mol] +Sf298: 76.29243688830294 [cal/(mol-K)] +O 11.83079892 12.09202512 12.09202512 +O 10.50984837 10.34073427 10.34073427 +C 12.99503037 11.29837633 11.29837633 +C 10.65338601 11.48926434 11.48926434 +C 15.33033843 12.31934614 12.31934614 +C 14.15360414 11.8276299 11.8276299 +H 12.84020358 10.26517889 10.26517889 +H 9.85579567 12.23634054 12.23634054 +H 15.96015573 12.74826673 12.74826673 +H 15.7277564 12.31440605 12.31440605 +""", +) + + +entry( + index = 960, + label = "CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.65308,0.0375464,-4.45772e-05,3.2231e-08,-9.82165e-12,18126.1,31.1955], Tmin=(298.15,'K'), Tmax=(779.108,'K')), NASAPolynomial(coeffs=[1.85523,0.0195343,-9.89823e-06,2.55652e-09,-2.99576e-13,17579.4,15.1456], Tmin=(779.108,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.241,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 37.689912469095034 [kcal/mol] +Sf298: 62.10453247059239 [cal/(mol-K)] +N 12.10219017 10.22633898 10.22633898 +N 12.91809666 10.67292414 10.67292414 +C 10.76696817 10.82836787 10.82836787 +H 10.71081033 11.5608345 11.5608345 +H 10.05444253 10.01494748 10.01494748 +H 10.52347554 11.28958385 11.28958385 +H 13.81402099 10.18672858 10.18672858 +""", +) + + +entry( + index = 961, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.50418,0.0416152,-2.82453e-05,1.04192e-08,-1.66372e-12,-14970.5,13.622], Tmin=(298.15,'K'), Tmax=(1173,'K')), NASAPolynomial(coeffs=[0.308283,0.0354348,-2.03421e-05,5.92757e-09,-7.06454e-13,-15395.7,4.5887], Tmin=(1173,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.662,'kJ/mol'), Cp0=(8.31455,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.42411936422988 [kcal/mol] +Sf298: 32.368411369878835 [cal/(mol-K)] +46 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00502838 1.64315339 12.58400787 +Pt 2.83631358 1.6431391 12.58692447 +Pt 5.66590738 1.64351956 12.5928945 +Pt 1.422066 4.09464799 12.58820837 +Pt 4.27344974 4.10784242 12.64111487 +Pt 7.06519808 4.10670374 12.63375905 +Pt 2.83587548 6.54416872 12.59337895 +Pt 5.6690576 6.52377044 12.63288169 +Pt 8.49717146 6.54484458 12.59360223 +Pt 0.01156523 0.01911847 14.90260551 +Pt 2.84207657 0.0177795 14.91463815 +Pt 5.67058737 0.01441767 14.9140765 +Pt 1.42582183 2.46804136 14.91743688 +Pt 4.25030212 2.46789472 14.91548061 +Pt 7.09076589 2.46890168 14.90677061 +Pt 2.83898417 4.91437126 14.92148622 +Pt 5.67103848 4.92098813 15.22510658 +Pt 8.50699051 4.91730043 14.91760335 +C 5.7794077 3.60324086 17.97222956 +C 4.784908 5.9288612 17.96691442 +C 5.81880438 4.99410362 17.35923931 +H 5.95057964 3.69864597 19.0545743 +H 6.55828379 2.94822804 17.57438491 +H 4.80980512 3.11748506 17.83371908 +H 3.76611344 5.55447583 17.84010335 +H 4.9798897 6.00349464 19.04665076 +H 4.84116467 6.93984693 17.55504918 +H 6.82063039 5.4226316 17.45946244 + + The two lowest frequencies, 30.2 and 83.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 962, + label = "C=C(C)OCC", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.30534,0.0874183,-8.71002e-05,5.0833e-08,-1.26877e-11,-23107.7,48.8877], Tmin=(298.15,'K'), Tmax=(907.638,'K')), NASAPolynomial(coeffs=[2.50082,0.0530191,-3.02552e-05,9.0834e-09,-1.18919e-12,-24524.8,11.9834], Tmin=(907.638,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.54,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396333,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.68751897134057 [kcal/mol] +Sf298: 82.01075242794764 [cal/(mol-K)] +O 12.74763344 12.69910305 12.69910305 +C 11.52656012 12.09606964 12.09606964 +C 10.65006896 11.58830695 11.58830695 +C 14.92574244 12.74520275 12.74520275 +C 13.81084636 11.89548054 11.89548054 +C 13.87433035 10.56040397 10.56040397 +H 11.76038965 11.30572902 11.30572902 +H 11.02612683 12.90452668 12.90452668 +H 9.72472861 11.17278036 11.17278036 +H 10.39173456 12.40886256 12.40886256 +H 11.15119838 10.81222515 10.81222515 +H 14.60193932 13.26926015 13.26926015 +H 15.21175416 13.50446818 13.50446818 +H 15.79729527 12.13766741 12.13766741 +H 14.78087667 10.04942249 10.04942249 +H 13.0626168 9.95175742 9.95175742 +""", +) + + +entry( + index = 963, + label = "N=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.81559,0.044674,-5.87057e-05,4.36533e-08,-1.32918e-11,-9439.43,32.7177], Tmin=(298.15,'K'), Tmax=(784.922,'K')), NASAPolynomial(coeffs=[3.06926,0.0197816,-1.1138e-05,3.25386e-09,-4.25018e-13,-10206.3,10.3339], Tmin=(784.922,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.8976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.76188484614053 [kcal/mol] +Sf298: 66.45053222359279 [cal/(mol-K)] +O 9.97837278 11.5170992 11.5170992 +N 13.19884585 11.05311036 11.05311036 +C 12.23723957 11.60261768 11.60261768 +C 10.88769583 10.97943033 10.97943033 +H 12.37552922 12.59311668 12.59311668 +H 10.77208566 9.97250375 9.97250375 +H 12.91897801 10.12906511 10.12906511 +""", +) + + +entry( + index = 964, + label = "CC(=O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75343,0.0831156,-0.000112755,8.15862e-08,-2.37131e-11,-100899,43.4738], Tmin=(298.15,'K'), Tmax=(821.758,'K')), NASAPolynomial(coeffs=[6.60543,0.032694,-2.07203e-05,6.92327e-09,-9.99308e-13,-102602,-4.46851], Tmin=(821.758,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-839.997,'kJ/mol'), Cp0=(0.0003449,'J/(mol*K)'), CpInf=(0.00267038,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -197.07538249973496 [kcal/mol] +Sf298: 84.50583153843013 [cal/(mol-K)] +O 13.18520188 10.97563329 10.97563329 +O 15.35302416 11.30400648 11.30400648 +O 12.05197287 11.87527762 11.87527762 +O 14.52321764 10.28710809 10.28710809 +C 10.80732222 10.90490736 10.90490736 +C 12.01607226 11.31475459 11.31475459 +C 14.37566597 10.81780867 10.81780867 +H 10.78420302 9.81662469 9.81662469 +H 10.8607619 11.30969184 11.30969184 +H 9.91205442 11.25783428 11.25783428 +H 16.19312058 11.12237872 11.12237872 +""", +) + + +entry( + index = 965, + label = "ON=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18363,0.0695303,-9.31873e-05,6.78433e-08,-1.98637e-11,-33789.9,38.5705], Tmin=(298.15,'K'), Tmax=(818.869,'K')), NASAPolynomial(coeffs=[5.41837,0.0275156,-1.62324e-05,5.19816e-09,-7.4011e-13,-35198.8,-1.21103], Tmin=(818.869,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-281.882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241304,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.28401382241485 [kcal/mol] +Sf298: 74.66873843881262 [cal/(mol-K)] +O 12.67699434 12.65776951 12.65776951 +O 10.72780105 11.07954315 11.07954315 +N 12.04306075 10.49998138 10.49998138 +C 14.38567289 11.05353449 11.05353449 +C 12.93594823 11.39052159 11.39052159 +H 14.50296307 10.02588894 10.02588894 +H 14.8709597 11.17625593 11.17625593 +H 14.87840733 11.72799227 11.72799227 +H 11.71114804 12.75021526 12.75021526 +H 10.15240819 10.3275602 10.3275602 +""", +) + + +entry( + index = 966, + label = "CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75094,0.0479447,-4.64878e-05,2.80642e-08,-7.40497e-12,-4340.13,35.9445], Tmin=(298.15,'K'), Tmax=(865.025,'K')), NASAPolynomial(coeffs=[1.10563,0.0301121,-1.55662e-05,4.2342e-09,-5.18154e-13,-5007.37,17.8978], Tmin=(865.025,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.2618,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.735241370803853 [kcal/mol] +Sf298: 65.03824084749725 [cal/(mol-K)] +N 10.14389397 10.86708326 10.86708326 +C 11.33354437 11.71569526 11.71569526 +C 12.67891951 10.9819795 10.9819795 +H 11.19520252 12.2841607 12.2841607 +H 11.33675795 12.44514896 12.44514896 +H 12.84873855 10.43068106 10.43068106 +H 12.71150023 10.26534661 10.26534661 +H 13.50710717 11.68464623 11.68464623 +H 10.09257903 10.17667618 10.17667618 +H 10.21414479 10.34271856 10.34271856 +""", +) + diff --git a/input/thermo/libraries/Incite_Pt111_foundation_441_BEEF_vdW.py b/input/thermo/libraries/Incite_Pt111_foundation_441_BEEF_vdW.py new file mode 100644 index 0000000000..71c39617a4 --- /dev/null +++ b/input/thermo/libraries/Incite_Pt111_foundation_441_BEEF_vdW.py @@ -0,0 +1,41453 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_foundation_441_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For the reactions that model succeeded on for Pt111 we +reoptimized each successful configuration using Quantum Espresso at 4x4x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "fcc111", +) + +entry( + index = 0, + label = "CC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.37195,0.0592068,-7.84808e-05,5.87468e-08,-1.79727e-11,-41255.4,35.8711], Tmin=(298.15,'K'), Tmax=(782.471,'K')), NASAPolynomial(coeffs=[4.16088,0.0258129,-1.44681e-05,4.21102e-09,-5.49462e-13,-42277.8,5.95611], Tmin=(782.471,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-343.535,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215436,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.32579103315204 [kcal/mol] +Sf298: 73.52588973875454 [cal/(mol-K)] +O 11.88577824 10.42979797 10.42979797 +O 13.35056872 11.62961209 11.62961209 +C 10.64270951 11.0157269 11.0157269 +C 11.87863308 10.83811424 10.83811424 +C 13.23582399 11.2050212 11.2050212 +H 10.73255529 10.44314628 10.44314628 +H 10.54888326 12.06358187 12.06358187 +H 9.76413224 10.70458316 10.70458316 +H 14.0970291 11.04586705 11.04586705 +""", +) + + +entry( + index = 1, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50251,0.081791,-8.97857e-05,5.71919e-08,-1.53343e-11,-22771.2,45.3901], Tmin=(298.15,'K'), Tmax=(863.325,'K')), NASAPolynomial(coeffs=[3.43449,0.0450135,-2.588e-05,7.8389e-09,-1.04148e-12,-24141.6,8.26586], Tmin=(863.325,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.147,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.064729852745366 [kcal/mol] +Sf298: 80.68095654247813 [cal/(mol-K)] +O 13.72397905 10.31253898 10.31253898 +C 11.61972056 13.35306658 13.35306658 +C 14.49123415 12.51630411 12.51630411 +C 11.96687546 11.89583753 11.89583753 +C 13.41484083 11.46977394 11.46977394 +C 11.02294796 10.94878493 10.94878493 +H 14.43491357 13.30307128 13.30307128 +H 15.46747846 12.03926483 12.03926483 +H 14.35849109 13.00333731 13.00333731 +H 10.53798838 13.48836389 13.48836389 +H 12.01293318 13.96275737 13.96275737 +H 12.03399704 13.75895506 13.75895506 +H 11.29448995 9.91031492 9.91031492 +H 9.96896142 11.19288738 11.19288738 +""", +) + + +entry( + index = 2, + label = "CC(=O)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7373,0.0632439,-8.55393e-05,6.3012e-08,-1.87162e-11,-49923.7,37.2903], Tmin=(298.15,'K'), Tmax=(806.987,'K')), NASAPolynomial(coeffs=[4.9176,0.0252998,-1.50081e-05,4.74335e-09,-6.64361e-13,-51159.1,2.00167], Tmin=(806.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-415.805,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.51928613873737 [kcal/mol] +Sf298: 74.04969651029315 [cal/(mol-K)] +O 12.89244413 10.14551631 10.14551631 +O 14.30535435 10.51469733 10.51469733 +O 12.51927514 12.19613193 12.19613193 +C 10.63657182 10.73121648 10.73121648 +C 12.07880279 11.14536233 11.14536233 +H 10.49177824 9.88065509 9.88065509 +H 10.30652517 10.4611372 10.4611372 +H 10.04699474 11.58316353 11.58316353 +H 14.2092162 11.41455835 11.41455835 +""", +) + + +entry( + index = 3, + label = "CCCON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20378,0.0736803,-7.42163e-05,4.50664e-08,-1.18089e-11,-10833.5,45.142], Tmin=(298.15,'K'), Tmax=(870.92,'K')), NASAPolynomial(coeffs=[2.07379,0.044847,-2.45541e-05,7.04956e-09,-8.95567e-13,-11926.9,15.7242], Tmin=(870.92,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.8573,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344672,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.651972247821565 [kcal/mol] +Sf298: 79.9419525708619 [cal/(mol-K)] +O 13.89088667 11.87595154 11.87595154 +N 15.07880951 12.03488099 12.03488099 +C 11.68240509 10.95648688 10.95648688 +C 12.90253132 11.13818511 11.13818511 +C 10.94258727 12.25646023 12.25646023 +H 11.00629072 10.26525701 10.26525701 +H 11.99536867 10.45788608 10.45788608 +H 13.31825004 10.16512604 10.16512604 +H 12.64553932 11.68740888 11.68740888 +H 10.07147328 12.06003551 12.06003551 +H 10.59133739 12.74895469 12.74895469 +H 11.59159197 12.95544571 12.95544571 +H 15.81053621 11.57375142 11.57375142 +H 15.27905378 13.03306758 13.03306758 +""", +) + + +entry( + index = 4, + label = "COC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13353,0.0606277,-8.51946e-05,6.70947e-08,-2.13598e-11,-25095.1,34.8224], Tmin=(298.15,'K'), Tmax=(760.429,'K')), NASAPolynomial(coeffs=[4.86423,0.0238181,-1.25852e-05,3.43819e-09,-4.32005e-13,-26159.3,2.97878], Tmin=(760.429,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-208.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215409,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.03346356062227 [kcal/mol] +Sf298: 74.52324532606508 [cal/(mol-K)] +O 11.75147111 12.16967597 12.16967597 +O 14.50577483 10.01943274 10.01943274 +C 11.07287007 10.92354042 10.92354042 +C 13.13864639 12.09588828 12.09588828 +C 13.85207888 10.99211463 10.99211463 +H 11.29572085 10.50607345 10.50607345 +H 11.35467437 10.19875665 10.19875665 +H 10.0105807 11.14242772 11.14242772 +H 13.64661072 13.04107429 13.04107429 +""", +) + + +entry( + index = 5, + label = "COON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15406,0.0584964,-8.17213e-05,6.43178e-08,-2.04182e-11,-6430.63,34.4573], Tmin=(298.15,'K'), Tmax=(764.799,'K')), NASAPolynomial(coeffs=[4.70204,0.0226353,-1.13815e-05,2.99867e-09,-3.72404e-13,-7479.25,3.21948], Tmin=(764.799,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.8108,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00215436,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.09272909942394 [kcal/mol] +Sf298: 72.56448884650466 [cal/(mol-K)] +O 12.08643297 11.23572173 11.23572173 +O 13.25718472 11.30166517 11.30166517 +N 14.42402043 11.03798345 11.03798345 +C 10.89310635 11.51515446 11.51515446 +H 10.67689944 10.76220423 10.76220423 +H 10.90584943 12.5137942 12.5137942 +H 10.10440134 11.48210672 11.48210672 +H 14.6834689 11.73790371 11.73790371 +H 14.46744852 10.09018529 10.09018529 +""", +) + + +entry( + index = 6, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73782,0.0643571,-6.98025e-05,4.31829e-08,-1.11911e-11,-57956.3,41.8057], Tmin=(298.15,'K'), Tmax=(888.867,'K')), NASAPolynomial(coeffs=[2.6935,0.035415,-2.0961e-05,6.55041e-09,-8.87805e-13,-59099.7,11.536], Tmin=(888.867,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-483.486,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.77099281035277 [kcal/mol] +Sf298: 73.42501689997732 [cal/(mol-K)] +O 14.1407867 10.39369738 10.39369738 +O 13.81347602 12.6297078 12.6297078 +C 12.16172779 11.11731289 11.11731289 +C 10.95518417 11.22789125 11.22789125 +C 13.44006846 11.49633033 11.49633033 +H 12.24302349 10.10366041 10.10366041 +H 12.03958407 11.81114581 11.81114581 +H 11.04842206 10.52603508 10.52603508 +H 10.8754752 12.2374358 12.2374358 +H 10.03336348 10.99835346 10.99835346 +H 14.92177947 10.72472082 10.72472082 +""", +) + + +entry( + index = 7, + label = "CNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3194,0.0586124,-6.11927e-05,3.80681e-08,-1.00929e-11,5001.25,39.0043], Tmin=(298.15,'K'), Tmax=(868.803,'K')), NASAPolynomial(coeffs=[2.0313,0.0339787,-1.86644e-05,5.43601e-09,-7.03407e-13,4071.46,13.9425], Tmin=(868.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.192,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267174,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.21156130396126 [kcal/mol] +Sf298: 69.86763387973863 [cal/(mol-K)] +N 11.88381639 11.94120096 11.94120096 +C 10.60998184 11.44544536 11.44544536 +C 13.06472755 11.50540364 11.50540364 +C 14.26190357 11.38212775 11.38212775 +H 10.45183685 10.37313215 10.37313215 +H 9.79444954 12.00106804 12.00106804 +H 10.56270717 11.61824275 11.61824275 +H 11.92298438 12.00236204 12.00236204 +H 12.96240293 11.3056915 11.3056915 +H 15.13529544 11.11744761 11.11744761 +H 14.3976267 11.56841729 11.56841729 +""", +) + + +entry( + index = 8, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.28152,0.0858979,-9.37876e-05,5.69093e-08,-1.42826e-11,-44402.3,48.1073], Tmin=(298.15,'K'), Tmax=(918.372,'K')), NASAPolynomial(coeffs=[3.97632,0.0455779,-2.79367e-05,9.11011e-09,-1.27158e-12,-46102.9,4.23123], Tmin=(918.372,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.603,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.21938402664273 [kcal/mol] +Sf298: 79.33929974950682 [cal/(mol-K)] +O 14.08010429 12.58638229 12.58638229 +O 11.51850884 13.23997342 13.23997342 +C 12.42902169 10.98310762 10.98310762 +C 13.89823179 11.38347422 11.38347422 +C 11.48496165 11.92449351 11.92449351 +C 10.62733274 11.53879064 11.53879064 +H 12.31147298 9.98267396 9.98267396 +H 12.16871213 10.92338087 10.92338087 +H 14.53582157 10.58428505 10.58428505 +H 14.17249396 11.57451279 11.57451279 +H 10.57653225 10.50395998 10.50395998 +H 9.96374452 12.25042064 12.25042064 +H 14.95063341 12.95873149 12.95873149 +H 12.31799038 13.37551314 13.37551314 +""", +) + + +entry( + index = 9, + label = "C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90095,0.0688912,-7.95561e-05,5.11823e-08,-1.35616e-11,-8110.55,42.1299], Tmin=(298.15,'K'), Tmax=(880.375,'K')), NASAPolynomial(coeffs=[3.6761,0.034462,-2.08905e-05,6.75417e-09,-9.4442e-13,-9444.58,6.54091], Tmin=(880.375,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-69.056,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.555487121572828 [kcal/mol] +Sf298: 74.1777431550341 [cal/(mol-K)] +O 13.12683349 11.82737073 11.82737073 +C 14.24419808 11.08637024 11.08637024 +C 11.95394604 11.53108674 11.53108674 +C 15.4168269 11.31432199 11.31432199 +C 10.83597079 12.22036694 12.22036694 +H 14.09618385 10.3171543 10.3171543 +H 12.0141283 10.70302986 10.70302986 +H 16.26941535 10.71126853 10.71126853 +H 15.5441157 12.08806876 12.08806876 +H 10.80072579 13.04703639 13.04703639 +H 9.9407006 11.95457635 11.95457635 +""", +) + + +entry( + index = 10, + label = "CC=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07566,0.0770098,-9.13826e-05,6.06601e-08,-1.66017e-11,4703.29,43.524], Tmin=(298.15,'K'), Tmax=(855.745,'K')), NASAPolynomial(coeffs=[4.28586,0.0379241,-2.28682e-05,7.28194e-09,-1.007e-12,3272.28,4.48735], Tmin=(855.745,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.5555,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.348137991394017 [kcal/mol] +Sf298: 78.88863498150481 [cal/(mol-K)] +O 15.63561458 11.84165344 11.84165344 +N 14.40125362 11.60179665 11.60179665 +N 15.63460667 11.8046173 11.8046173 +C 10.72724455 11.01382332 11.01382332 +C 12.0216863 11.19304947 11.19304947 +C 13.18786882 11.44136727 11.44136727 +H 10.84845316 11.17017325 11.17017325 +H 10.32576702 10.00682725 10.00682725 +H 9.96790509 11.71249776 11.71249776 +H 11.99762629 11.10089768 11.10089768 +H 13.28222296 11.53015328 11.53015328 +H 14.45084403 11.57145392 11.57145392 +""", +) + + +entry( + index = 11, + label = "C=C(C)C(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.69433,0.0867075,-8.24835e-05,4.50681e-08,-1.04972e-11,2519,49.0864], Tmin=(298.15,'K'), Tmax=(960.559,'K')), NASAPolynomial(coeffs=[2.17272,0.0539517,-3.13393e-05,9.57688e-09,-1.26129e-12,1007.44,11.4479], Tmin=(960.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(18.132,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396383,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.005248209579642 [kcal/mol] +Sf298: 77.89547768325482 [cal/(mol-K)] +C 14.51167789 11.34970518 11.34970518 +C 10.99769258 13.1374936 13.1374936 +C 13.46745664 12.4438303 12.4438303 +C 12.05558138 12.05825513 12.05825513 +C 13.84213578 13.72986128 13.72986128 +C 11.68572046 10.77001383 10.77001383 +H 14.32654161 10.64173842 10.64173842 +H 14.51192282 10.77735543 10.77735543 +H 15.50704371 11.77094534 11.77094534 +H 11.19150093 13.86142639 13.86142639 +H 10.0136758 12.70143427 12.70143427 +H 10.96117177 13.69414284 13.69414284 +H 14.88283311 13.9941906 13.9941906 +H 13.13584113 14.54856077 14.54856077 +H 10.64648865 10.50424584 10.50424584 +H 12.38907381 9.95032798 9.95032798 +""", +) + + +entry( + index = 12, + label = "C=CONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.71823,0.0767448,-0.000103633,7.35935e-08,-2.08899e-11,7248.72,41.4126], Tmin=(298.15,'K'), Tmax=(840.454,'K')), NASAPolynomial(coeffs=[6.21053,0.0294911,-1.92977e-05,6.69779e-09,-9.91466e-13,5579.77,-4.76228], Tmin=(840.454,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(59.0573,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241268,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.426653478537997 [kcal/mol] +Sf298: 77.71157101045006 [cal/(mol-K)] +O 12.51443098 11.63637037 11.63637037 +O 10.86698238 11.94290257 11.94290257 +N 11.40803226 10.79592164 10.79592164 +N 10.49763672 11.13158854 11.13158854 +C 13.65329949 11.2937889 11.2937889 +C 14.76137561 12.0165221 12.0165221 +H 13.53351281 10.41941079 10.41941079 +H 14.81430606 12.88756078 12.88756078 +H 15.63726071 11.72827003 11.72827003 +H 10.95741275 10.48801241 10.48801241 +""", +) + + +entry( + index = 13, + label = "CC(C)=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7628,0.0639771,-7.79667e-05,5.67853e-08,-1.72972e-11,-18122.6,37.6047], Tmin=(298.15,'K'), Tmax=(780.708,'K')), NASAPolynomial(coeffs=[3.46319,0.0320775,-1.66759e-05,4.44665e-09,-5.36961e-13,-19094.8,9.10932], Tmin=(780.708,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.426,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.16484892148233 [kcal/mol] +Sf298: 75.38455978652993 [cal/(mol-K)] +O 13.72495074 13.98289754 13.98289754 +C 12.60331941 10.77468841 10.77468841 +C 10.63357167 12.48446482 12.48446482 +C 12.11299187 12.18445027 12.18445027 +C 12.96305838 13.13171646 13.13171646 +H 12.34321771 10.45327109 10.45327109 +H 12.13130636 10.07647868 10.07647868 +H 13.68354177 10.68905435 10.68905435 +H 10.06840799 11.87358852 11.87358852 +H 10.26006448 12.25322745 12.25322745 +H 10.4120946 13.53182207 13.53182207 +""", +) + + +entry( + index = 14, + label = "NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73998,0.0578035,-7.48983e-05,5.39228e-08,-1.57152e-11,19298.8,35.5258], Tmin=(298.15,'K'), Tmax=(821.792,'K')), NASAPolynomial(coeffs=[4.16036,0.0242149,-1.35862e-05,4.18153e-09,-5.82413e-13,18164.8,3.59032], Tmin=(821.792,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(159.594,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.71215534455177 [kcal/mol] +Sf298: 68.08245544912243 [cal/(mol-K)] +N 10.66454435 11.68213778 11.68213778 +C 11.76283374 11.05290484 11.05290484 +C 14.28543925 11.68438172 11.68438172 +C 13.02646346 11.37990187 11.37990187 +H 11.49679644 10.18332587 10.18332587 +H 9.85454587 11.7607881 11.7607881 +H 10.89642705 12.58393318 12.58393318 +H 14.86195163 11.29333269 11.29333269 +H 14.8254374 12.33302345 12.33302345 +""", +) + + +entry( + index = 15, + label = "C=C(O)CC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37597,0.0786729,-9.29315e-05,6.04675e-08,-1.61362e-11,-39185.1,44.3585], Tmin=(298.15,'K'), Tmax=(875.697,'K')), NASAPolynomial(coeffs=[4.46552,0.0382863,-2.37517e-05,7.80047e-09,-1.10025e-12,-40733.5,2.87707], Tmin=(875.697,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-327.579,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292977,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.92566675975759 [kcal/mol] +Sf298: 77.99375430066807 [cal/(mol-K)] +O 11.71208619 13.19661336 13.19661336 +O 15.36887279 12.28300291 12.28300291 +C 13.1554909 11.40386965 11.40386965 +C 11.82519323 11.8216599 11.8216599 +C 14.31402433 11.87136211 11.87136211 +C 10.89750461 11.00171279 11.00171279 +H 13.20301528 10.31113578 10.31113578 +H 13.31158914 11.79851207 11.79851207 +H 14.13435183 11.78584105 11.78584105 +H 11.05259931 9.93343842 9.93343842 +H 9.96928471 11.37585886 11.37585886 +H 10.86300589 13.46162587 13.46162587 +""", +) + + +entry( + index = 16, + label = "C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.27443,0.0705043,-7.04024e-05,4.11422e-08,-1.02769e-11,4709.45,43.9852], Tmin=(298.15,'K'), Tmax=(907.368,'K')), NASAPolynomial(coeffs=[2.03915,0.0426703,-2.43863e-05,7.33115e-09,-9.6071e-13,3563.76,14.1399], Tmin=(907.368,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.2157,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0031886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.965863007306476 [kcal/mol] +Sf298: 75.2362299172064 [cal/(mol-K)] +C 12.67818279 15.14282451 15.14282451 +C 12.37867234 13.88418635 13.88418635 +C 11.48261849 12.95391882 12.95391882 +C 11.19898512 11.7345984 11.7345984 +C 10.33502223 10.78424178 10.78424178 +H 12.503792 16.02751987 16.02751987 +H 12.06039644 15.22818107 15.22818107 +H 13.72948764 15.1803559 15.1803559 +H 12.9342331 13.72644393 13.72644393 +H 11.7389935 11.59683582 11.59683582 +H 10.92370276 13.10376098 13.10376098 +H 9.77319591 10.87612225 10.87612225 +H 10.16501625 9.89234319 9.89234319 +""", +) + + +entry( + index = 17, + label = "1Ou0p2c0{3,S}{4,S}2Ou0p2c0{3,D}3Nu0p1c0{1,S}{2,D}{5,vdW}4Hu0p0c0{1,S}5Xu0p0c0{3,vdW}", + molecule = +""" +1 X u0 p0 c0 {4,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,vdW} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13575,0.026248,-3.84172e-05,2.93986e-08,-9.03305e-12,-24827.3,2.69266], Tmin=(298.15,'K'), Tmax=(768.009,'K')), NASAPolynomial(coeffs=[4.11711,0.0107206,-8.09117e-06,3.07475e-09,-4.64352e-13,-25285.2,-10.9038], Tmin=(768.009,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.759,'kJ/mol'), Cp0=(8.36411,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.915035750847295 [kcal/mol] +Sf298: 30.84294359030035 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02326151 1.64803875 12.58175899 +Pt 2.84626124 1.6462162 12.57806809 +Pt 5.68462344 1.64636446 12.58983349 +Pt 1.43298066 4.0954288 12.57799003 +Pt 4.27837486 4.10483847 12.62175406 +Pt 7.0751084 4.1116384 12.64494668 +Pt 2.85225024 6.55280104 12.59098063 +Pt 5.68271727 6.52063487 12.6508113 +Pt 8.51427193 6.55120731 12.59349432 +Pt 0.03158284 0.06016339 14.91396517 +Pt 2.89715143 0.06407698 14.90941908 +Pt 5.71010478 0.03136517 14.92134195 +Pt 1.4662482 2.48578082 14.92452811 +Pt 4.28392915 2.46150983 14.89686336 +Pt 7.14149093 2.45611962 14.91034558 +Pt 2.85494541 4.93652711 14.89679911 +Pt 5.72817141 4.95235896 15.08438203 +Pt 8.57672119 4.93464661 14.90641301 +O 4.59037207 4.41530671 17.7601192 +O 6.61764574 5.33234503 17.86295898 +N 5.75768213 4.94231551 17.1155586 +H 4.78889765 4.5111888 18.71710129 + + The two lowest frequencies, 0.0 and 44.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.706,0.0774601,-7.42822e-05,4.26293e-08,-1.06049e-11,-33812.2,45.8024], Tmin=(298.15,'K'), Tmax=(905.183,'K')), NASAPolynomial(coeffs=[1.73928,0.0489783,-2.70844e-05,7.86809e-09,-1.00431e-12,-34979,15.3497], Tmin=(905.183,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-283.276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370535,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.28884318594001 [kcal/mol] +Sf298: 77.76307314940439 [cal/(mol-K)] +O 11.07902025 10.89337048 10.89337048 +C 11.8275774 11.69118512 11.69118512 +C 13.23861592 11.98334775 11.98334775 +C 10.99241123 12.94009621 12.94009621 +C 14.13541727 12.7435747 12.7435747 +H 11.91899178 11.13145757 11.13145757 +H 13.714423 11.02683803 11.02683803 +H 13.14613791 12.5412479 12.5412479 +H 15.14951686 12.83399588 12.83399588 +H 13.76663861 13.7538633 13.7538633 +H 14.19769568 12.22693281 12.22693281 +H 11.42767711 13.54825313 13.54825313 +H 10.92641373 13.54493439 13.54493439 +H 9.98277702 12.65865677 12.65865677 +H 11.59539748 10.10108315 10.10108315 +""", +) + + +entry( + index = 19, + label = "C=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50426,0.0597971,-8.36101e-05,6.22513e-08,-1.85489e-11,21761.4,35.8545], Tmin=(298.15,'K'), Tmax=(806.137,'K')), NASAPolynomial(coeffs=[5.05388,0.0222943,-1.38282e-05,4.54279e-09,-6.52427e-13,20542.8,1.01958], Tmin=(806.137,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(180.336,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.798569490361054 [kcal/mol] +Sf298: 71.95103173362335 [cal/(mol-K)] +O 14.58437854 10.56783318 10.56783318 +N 12.87508635 11.18606044 11.18606044 +N 11.95665883 10.4910024 10.4910024 +N 14.23062666 11.22799094 11.22799094 +C 10.74125048 10.55064665 10.55064665 +H 12.62363426 11.76192973 11.76192973 +H 10.4142593 11.11663124 11.11663124 +H 10.00010189 10.00638629 10.00638629 +""", +) + + +entry( + index = 20, + label = "CNNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96881,0.0647452,-8.24238e-05,5.8985e-08,-1.72706e-11,14666.7,38.3785], Tmin=(298.15,'K'), Tmax=(812.594,'K')), NASAPolynomial(coeffs=[4.2635,0.0291466,-1.67156e-05,5.08058e-09,-6.87759e-13,13491.2,4.98717], Tmin=(812.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.057,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241316,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.87059251361339 [kcal/mol] +Sf298: 74.69010222586556 [cal/(mol-K)] +O 14.91981753 12.16096027 12.16096027 +N 11.70348849 11.26261405 11.26261405 +N 12.96522644 11.26928606 11.26928606 +N 13.89283743 12.131466 12.131466 +C 10.65382331 11.80800581 11.80800581 +H 10.84483235 12.86848623 12.86848623 +H 10.58907457 11.30499977 11.30499977 +H 9.7001164 11.6970143 11.6970143 +H 11.48816749 10.31491145 10.31491145 +H 13.15573935 10.84186854 10.84186854 +""", +) + + +entry( + index = 21, + label = "NON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.0017,0.0499294,-8.57125e-05,7.49809e-08,-2.5448e-11,-1431.61,28.7415], Tmin=(298.15,'K'), Tmax=(728.799,'K')), NASAPolynomial(coeffs=[6.12924,0.0107881,-5.14588e-06,1.27662e-09,-1.6309e-13,-2470.93,-3.40461], Tmin=(728.799,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.4816,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137844,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.2650432623575312 [kcal/mol] +Sf298: 68.99414101450616 [cal/(mol-K)] +O 11.46662117 9.84763731 9.84763731 +O 12.79333712 11.56890628 11.56890628 +N 10.37317926 10.68556052 10.68556052 +N 12.87567175 10.47998594 10.47998594 +H 10.50168495 11.54917456 11.54917456 +H 10.4236651 10.94122146 10.94122146 +""", +) + + +entry( + index = 22, + label = "C=C(O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22783,0.0810296,-0.000100518,6.83291e-08,-1.89017e-11,-42394.2,42.8187], Tmin=(298.15,'K'), Tmax=(853.703,'K')), NASAPolynomial(coeffs=[5.25787,0.0365853,-2.24279e-05,7.34886e-09,-1.04439e-12,-44013.8,-1.44408], Tmin=(853.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.052,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292981,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.11197968748712 [kcal/mol] +Sf298: 77.46421553737673 [cal/(mol-K)] +O 12.26577385 13.14630397 13.14630397 +O 13.48059371 9.99095601 9.99095601 +C 14.70211523 11.99753412 11.99753412 +C 13.44622067 11.16585084 11.16585084 +C 12.12468522 11.83650218 11.83650218 +C 10.95700355 11.19389285 11.19389285 +H 14.82608076 12.32479544 12.32479544 +H 14.6333445 12.90399365 12.90399365 +H 15.55767929 11.39968158 11.39968158 +H 10.95780106 10.16634107 10.16634107 +H 10.00753261 11.67533514 11.67533514 +H 11.39056535 13.52086368 13.52086368 +""", +) + + +entry( + index = 23, + label = "O=CNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.77816,0.0554595,-8.42005e-05,6.71238e-08,-2.12121e-11,-15472.5,33.372], Tmin=(298.15,'K'), Tmax=(768.458,'K')), NASAPolynomial(coeffs=[5.45435,0.0178142,-1.07214e-05,3.38048e-09,-4.75605e-13,-16584.1,0.383827], Tmin=(768.458,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.734,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163677,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.139395823423754 [kcal/mol] +Sf298: 72.69234915797735 [cal/(mol-K)] +O 12.57386756 13.23952727 13.23952727 +O 9.90163882 12.17142232 12.17142232 +N 11.7964916 11.09553112 11.09553112 +N 10.37585117 11.11074728 11.11074728 +C 12.77222509 12.09063332 12.09063332 +H 12.10490843 10.16810495 10.16810495 +H 13.77953753 11.66821413 11.66821413 +""", +) + + +entry( + index = 24, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44739,0.0740789,-7.34843e-05,4.3244e-08,-1.09236e-11,3560.18,45.537], Tmin=(298.15,'K'), Tmax=(899.041,'K')), NASAPolynomial(coeffs=[2.06142,0.0451201,-2.51684e-05,7.4164e-09,-9.60889e-13,2389.84,14.8284], Tmin=(899.041,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.6031,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0034468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.848623630048637 [kcal/mol] +Sf298: 78.24095182220655 [cal/(mol-K)] +N 14.69730802 10.42882635 10.42882635 +C 13.93458733 11.49007178 11.49007178 +C 10.85002897 11.42384175 11.42384175 +C 13.24018097 10.92597982 10.92597982 +C 11.91994948 10.90324911 10.90324911 +H 13.20953147 11.88837065 11.88837065 +H 14.57217433 12.33209057 12.33209057 +H 10.7334747 10.77283806 10.77283806 +H 11.07069062 12.42689248 12.42689248 +H 9.88451898 11.46340649 11.46340649 +H 13.89420604 10.4984798 10.4984798 +H 11.5655764 10.4469358 10.4469358 +H 15.24540796 10.84054494 10.84054494 +H 15.36529272 10.0033652 10.0033652 +""", +) + + +entry( + index = 25, + label = "O=NNN=NC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9295,0.0731762,-0.000101596,7.64287e-08,-2.31378e-11,28772,38.965], Tmin=(298.15,'K'), Tmax=(793.655,'K')), NASAPolynomial(coeffs=[5.95648,0.028391,-1.69521e-05,5.328e-09,-7.41081e-13,27361.5,-1.85108], Tmin=(793.655,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(238.601,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241207,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.3947101817497 [kcal/mol] +Sf298: 79.88446383575395 [cal/(mol-K)] +O 15.89473711 12.05339301 12.05339301 +N 14.05050619 10.95595913 10.95595913 +N 12.0045719 11.74959923 11.74959923 +N 12.69070423 10.72529947 10.72529947 +N 14.68324849 12.17845978 12.17845978 +C 10.58079278 11.42678302 11.42678302 +H 10.2259675 11.81606285 11.81606285 +H 10.05560915 11.97048629 11.97048629 +H 10.38062689 10.35549224 10.35549224 +H 14.61448698 10.11829034 10.11829034 +""", +) + + +entry( + index = 26, + label = "CCC=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.79082,0.068562,-7.49256e-05,4.77163e-08,-1.27987e-11,11208.3,41.9488], Tmin=(298.15,'K'), Tmax=(863.489,'K')), NASAPolynomial(coeffs=[2.85215,0.0377934,-2.14835e-05,6.46127e-09,-8.56014e-13,10060.9,10.8744], Tmin=(863.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(91.6529,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.939455691809048 [kcal/mol] +Sf298: 75.22064338003047 [cal/(mol-K)] +N 14.26237618 11.05491469 11.05491469 +C 11.358449 10.88070041 10.88070041 +C 10.68717988 11.35554866 11.35554866 +C 12.85280755 10.65204404 10.65204404 +C 13.59762155 10.93993957 10.93993957 +H 10.89406232 9.94246081 9.94246081 +H 11.16330254 11.60301403 11.60301403 +H 10.83160316 10.63789745 10.63789745 +H 9.61370309 11.4793925 11.4793925 +H 11.08947643 12.31703206 12.31703206 +H 13.36312835 10.22553277 10.22553277 +H 14.72279851 11.95751737 11.95751737 +""", +) + + +entry( + index = 27, + label = "CN=NC(C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91588,0.0869887,-8.90263e-05,5.44593e-08,-1.43203e-11,13298.5,47.9291], Tmin=(298.15,'K'), Tmax=(868.93,'K')), NASAPolynomial(coeffs=[2.62635,0.0522648,-2.90764e-05,8.45839e-09,-1.08377e-12,11987.9,12.6027], Tmin=(868.93,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(108.51,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00396378,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.830661639861745 [kcal/mol] +Sf298: 84.14761077852087 [cal/(mol-K)] +N 12.85144717 11.47338145 11.47338145 +N 14.08958264 11.37420467 11.37420467 +C 12.15371535 11.81273702 11.81273702 +C 10.97766122 10.84332822 10.84332822 +C 11.69829535 13.27307583 13.27307583 +C 14.96673219 11.58671853 11.58671853 +H 12.80602484 11.70537444 11.70537444 +H 11.32983012 9.8127563 9.8127563 +H 10.39750797 11.07616147 11.07616147 +H 10.32529388 10.91567901 10.91567901 +H 11.10743212 13.55264189 13.55264189 +H 12.55150697 13.95163362 13.95163362 +H 11.08488522 13.40803702 13.40803702 +H 14.80120766 12.56279961 12.56279961 +H 15.99330865 11.52854899 11.52854899 +H 14.80439312 10.80426717 10.80426717 +""", +) + + +entry( + index = 28, + label = "OCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26808,0.0572552,-8.22097e-05,6.3294e-08,-1.93886e-11,-40840.5,34.511], Tmin=(298.15,'K'), Tmax=(791.55,'K')), NASAPolynomial(coeffs=[5.1521,0.0197592,-1.1156e-05,3.45207e-09,-4.88812e-13,-42015.3,0.447279], Tmin=(791.55,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-340.025,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189628,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.6609921342391 [kcal/mol] +Sf298: 70.58840453590138 [cal/(mol-K)] +O 12.60555442 10.8381398 10.8381398 +O 10.37078038 10.82004783 10.82004783 +O 13.91101455 11.12428511 11.12428511 +C 11.60930882 11.05242885 11.05242885 +H 11.62950189 12.09568649 12.09568649 +H 11.82004754 10.37902424 10.37902424 +H 10.28688525 9.87469805 9.87469805 +H 14.32305791 10.24629103 10.24629103 +""", +) + + +entry( + index = 29, + label = "CCCC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.531,0.0694007,-6.07629e-05,3.14761e-08,-7.1633e-12,-999.724,46.1255], Tmin=(298.15,'K'), Tmax=(960.532,'K')), NASAPolynomial(coeffs=[0.749282,0.0474087,-2.64146e-05,7.63296e-09,-9.56724e-13,-2013.96,20.8646], Tmin=(960.532,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.546,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344772,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.5052619318091766 [kcal/mol] +Sf298: 76.62460946638508 [cal/(mol-K)] +N 15.57350828 11.41834687 11.41834687 +C 12.04686492 11.32436922 11.32436922 +C 13.1281209 11.93818493 11.93818493 +C 10.75850635 12.14896183 12.14896183 +C 14.3751432 11.0950061 11.0950061 +H 11.82474448 10.30969892 10.30969892 +H 12.44688368 11.22191332 11.22191332 +H 13.38292519 12.94890933 12.94890933 +H 12.72056227 12.02571383 12.02571383 +H 10.00656593 11.67360812 11.67360812 +H 10.334673 12.25614134 12.25614134 +H 10.94182603 13.15165456 13.15165456 +H 14.2201133 10.06612052 10.06612052 +H 15.61764704 12.39572741 12.39572741 +""", +) + + +entry( + index = 30, + label = "OC(=O)OC=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48922,0.0696243,-9.30909e-05,6.50476e-08,-1.81723e-11,-65977.7,41.4233], Tmin=(298.15,'K'), Tmax=(850.982,'K')), NASAPolynomial(coeffs=[5.53476,0.0272057,-1.83178e-05,6.46732e-09,-9.61954e-13,-67513.5,-0.655713], Tmin=(850.982,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-549.775,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.42819440512937 [kcal/mol] +Sf298: 76.89982151122636 [cal/(mol-K)] +O 12.48720906 10.09865792 10.09865792 +O 14.62172469 10.54502799 10.54502799 +O 13.34965952 10.79626698 10.79626698 +N 10.83408858 11.57907808 11.57907808 +C 13.469143 10.54081624 10.54081624 +C 11.16386006 10.46741294 10.46741294 +H 10.52971963 9.67264651 9.67264651 +H 15.32595815 10.77312298 10.77312298 +H 9.82054415 11.67313613 11.67313613 +""", +) + + +entry( + index = 31, + label = "C=C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.18466,0.0877998,-8.90683e-05,5.32103e-08,-1.35861e-11,8981.48,47.8814], Tmin=(298.15,'K'), Tmax=(892.192,'K')), NASAPolynomial(coeffs=[2.68881,0.0524972,-2.97105e-05,8.85281e-09,-1.15563e-12,7576.68,10.7954], Tmin=(892.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.3912,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396345,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.159320214730084 [kcal/mol] +Sf298: 81.46766076758905 [cal/(mol-K)] +C 12.02300011 12.00481051 12.00481051 +C 11.02035931 11.01418751 11.01418751 +C 11.32813894 12.9801714 12.9801714 +C 13.13571112 11.25278276 11.25278276 +C 15.64057561 11.28536177 11.28536177 +C 14.38961086 11.25840064 11.25840064 +H 12.47657905 12.58532489 12.58532489 +H 11.51371733 10.36224944 10.36224944 +H 10.21296884 11.54709269 11.54709269 +H 10.57114103 10.38268934 10.38268934 +H 10.87185746 12.44196941 12.44196941 +H 12.03878962 13.70005631 13.70005631 +H 10.53684727 13.53333621 13.53333621 +H 12.84169209 10.65978288 10.65978288 +H 16.33243849 12.02578746 12.02578746 +H 16.03729885 10.56843793 10.56843793 +""", +) + + +entry( + index = 32, + label = "COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57864,0.0658467,-6.4178e-05,3.8915e-08,-1.04344e-11,-42770.9,42.2257], Tmin=(298.15,'K'), Tmax=(843.152,'K')), NASAPolynomial(coeffs=[1.30411,0.0426766,-2.29472e-05,6.30636e-09,-7.63344e-13,-43594.1,19.5035], Tmin=(843.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-357.057,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.28616695558793 [kcal/mol] +Sf298: 77.36841019073243 [cal/(mol-K)] +O 13.83317244 11.39062058 11.39062058 +O 11.85650956 12.05382578 12.05382578 +C 12.56219938 10.97329105 10.97329105 +C 14.71147145 11.66492037 11.66492037 +C 10.5534223 11.66883474 11.66883474 +H 12.61432106 10.12935334 10.12935334 +H 12.04962875 10.65649568 10.65649568 +H 14.79268428 10.7891018 10.7891018 +H 14.36157027 12.5216932 12.5216932 +H 15.68477686 11.88805275 11.88805275 +H 10.59287631 10.86815868 10.86815868 +H 9.93917631 11.32877188 11.32877188 +H 10.09272223 12.55043014 12.55043014 +""", +) + + +entry( + index = 33, + label = "OON=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.993815,0.0473579,-8.26232e-05,7.06604e-08,-2.33123e-11,-15446.8,27.9103], Tmin=(298.15,'K'), Tmax=(747.206,'K')), NASAPolynomial(coeffs=[6.18512,0.00892611,-5.47006e-06,1.82163e-09,-2.79626e-13,-16519.6,-4.63169], Tmin=(747.206,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.053,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.29908541309115 [kcal/mol] +Sf298: 66.11399070814466 [cal/(mol-K)] +O 11.24702974 9.67038901 9.67038901 +O 10.07349608 10.4604987 10.4604987 +O 12.37902416 11.4262288 11.4262288 +N 12.49439712 10.32264708 10.32264708 +H 10.484137 11.29029078 11.29029078 +""", +) + + +entry( + index = 34, + label = "CONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70508,0.0631433,-8.54235e-05,6.30467e-08,-1.87787e-11,-1197.23,37.2589], Tmin=(298.15,'K'), Tmax=(804.511,'K')), NASAPolynomial(coeffs=[4.88792,0.0253948,-1.50487e-05,4.73547e-09,-6.60313e-13,-2419.07,2.27793], Tmin=(804.511,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.6459,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.3224947332667497 [kcal/mol] +Sf298: 74.30295523222401 [cal/(mol-K)] +O 11.90057126 11.95510767 11.95510767 +O 14.06659372 10.49365449 10.49365449 +N 12.8236244 12.27262743 12.27262743 +N 13.99742139 11.59758649 11.59758649 +C 10.91007659 11.00495554 11.00495554 +H 10.3498374 11.42366012 11.42366012 +H 11.38356606 10.06483118 10.06483118 +H 10.25246686 10.85494124 10.85494124 +H 12.93753095 13.27685428 13.27685428 +""", +) + + +entry( + index = 35, + label = "COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05487,0.0693565,-6.92057e-05,4.10637e-08,-1.05017e-11,-45868.9,43.8249], Tmin=(298.15,'K'), Tmax=(886.399,'K')), NASAPolynomial(coeffs=[1.86915,0.0426235,-2.3967e-05,7.03936e-09,-9.05481e-13,-46919.1,15.9593], Tmin=(886.399,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-383.146,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318802,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.49457015031896 [kcal/mol] +Sf298: 76.82698417771729 [cal/(mol-K)] +O 13.15272982 12.02889777 12.02889777 +O 10.34056444 11.47376306 11.47376306 +C 12.49567063 10.90903717 10.90903717 +C 11.03643523 11.27325588 11.27325588 +C 14.52100369 11.77132905 11.77132905 +H 12.96025455 10.66714573 10.66714573 +H 12.5785077 10.02908624 10.02908624 +H 10.52643918 10.45105975 10.45105975 +H 10.96958016 12.16647304 12.16647304 +H 15.09409936 11.54441384 11.54441384 +H 14.62432168 10.93212679 10.93212679 +H 14.92058282 12.67494343 12.67494343 +H 10.81567463 12.16401083 12.16401083 +""", +) + + +entry( + index = 36, + label = "C=CC(=C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1509,0.0703294,-8.13661e-05,5.16008e-08,-1.33818e-11,-13582,42.0247], Tmin=(298.15,'K'), Tmax=(899.22,'K')), NASAPolynomial(coeffs=[3.93331,0.0343675,-2.13759e-05,7.12399e-09,-1.01613e-12,-15035.9,3.88201], Tmin=(899.22,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.479490654857685 [kcal/mol] +Sf298: 71.83902013839885 [cal/(mol-K)] +O 11.85362958 11.00398493 11.00398493 +C 12.00600562 10.6082763 10.6082763 +C 13.347795 10.34784843 10.34784843 +C 10.90724568 10.47439129 10.47439129 +C 14.49606174 10.36187649 10.36187649 +H 13.37766986 10.13251766 10.13251766 +H 15.44349176 10.17475534 10.17475534 +H 14.5447293 10.5561345 10.5561345 +H 10.99576626 10.14200614 10.14200614 +H 9.92336025 10.6910757 10.6910757 +H 12.71253105 11.25253832 11.25253832 +""", +) + + +entry( + index = 37, + label = "CC(=C)CN", + molecule = """ +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55539,0.0749104,-7.46396e-05,4.37566e-08,-1.09617e-11,1801.03,44.841], Tmin=(298.15,'K'), Tmax=(907.042,'K')), NASAPolynomial(coeffs=[2.19187,0.045155,-2.54315e-05,7.58865e-09,-9.92867e-13,577.034,12.9477], Tmin=(907.042,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.9004,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344627,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.343953711022166 [kcal/mol] +Sf298: 76.03452744537981 [cal/(mol-K)] +N 14.41212958 12.40518456 12.40518456 +C 13.32314271 11.43426262 11.43426262 +C 10.86586716 10.92977527 10.92977527 +C 11.9609397 11.96532139 11.96532139 +C 11.73589401 13.24744571 13.24744571 +H 13.48711562 10.49623576 10.49623576 +H 13.28813249 11.14280159 11.14280159 +H 9.90145074 11.37079242 11.37079242 +H 10.7764824 10.44784343 10.44784343 +H 11.07665553 10.13276719 10.13276719 +H 14.56824057 12.59849444 12.59849444 +H 15.27645208 12.01563297 12.01563297 +H 10.74408943 13.59015715 13.59015715 +H 12.52689237 13.98420313 13.98420313 +""", +) + + +entry( + index = 38, + label = "N=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.872974,0.0550761,-9.91872e-05,8.83935e-08,-3.02885e-11,1233.07,26.4625], Tmin=(298.15,'K'), Tmax=(724.226,'K')), NASAPolynomial(coeffs=[7.42173,0.00926568,-4.31077e-06,1.06219e-09,-1.43717e-13,31.5565,-10.8788], Tmin=(724.226,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.9142,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137849,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.372403646511739 [kcal/mol] +Sf298: 67.99762960016774 [cal/(mol-K)] +O 15.49310479 10.29109162 10.29109162 +N 10.5690113 9.98029998 9.98029998 +C 11.77355224 10.14481927 10.14481927 +C 13.05079413 10.15759465 10.15759465 +C 14.31861218 10.22649879 10.22649879 +H 9.85449016 10.63518753 10.63518753 +""", +) + + +entry( + index = 39, + label = "N=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.9722,0.0541108,-7.95031e-05,6.16112e-08,-1.89887e-11,9055.07,33.1679], Tmin=(298.15,'K'), Tmax=(784.745,'K')), NASAPolynomial(coeffs=[5.03221,0.0184078,-1.12582e-05,3.63463e-09,-5.18737e-13,7955.74,1.0736], Tmin=(784.745,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(75.0016,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163699,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.43089379361309 [kcal/mol] +Sf298: 69.61797344197169 [cal/(mol-K)] +O 9.68180294 10.46972516 10.46972516 +N 13.04100033 10.41298899 10.41298899 +N 14.19613047 10.939839 10.939839 +C 12.03941603 11.2843384 11.2843384 +C 10.78535812 10.83461563 10.83461563 +H 12.24310545 12.30374312 12.30374312 +H 14.83571172 10.20485392 10.20485392 +""", +) + + +entry( + index = 40, + label = "CC(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.68866,0.086555,-0.000100248,6.57533e-08,-1.78594e-11,-71666.4,46.8222], Tmin=(298.15,'K'), Tmax=(860.828,'K')), NASAPolynomial(coeffs=[4.51084,0.043807,-2.57574e-05,8.06327e-09,-1.10481e-12,-73250.2,3.81876], Tmin=(860.828,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-597.71,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344691,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.07150484440487 [kcal/mol] +Sf298: 83.45770546349023 [cal/(mol-K)] +O 12.74356663 11.17590506 11.17590506 +O 11.49521637 13.10637665 13.10637665 +O 15.03099905 10.89147697 10.89147697 +C 11.60795606 11.80010713 11.80010713 +C 10.40475994 10.92706743 10.92706743 +C 13.99351421 11.80601499 11.80601499 +H 11.73293276 11.9345881 11.9345881 +H 10.31530224 10.80185783 10.80185783 +H 9.49400297 11.39331002 11.39331002 +H 10.5175842 9.9472181 9.9472181 +H 14.18363354 12.6503884 12.6503884 +H 13.94478369 12.14396055 12.14396055 +H 14.88437706 10.12395428 10.12395428 +H 10.97596555 13.66845994 13.66845994 +""", +) + + +entry( + index = 41, + label = "[O-]N=[NH+]CN", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {4,D} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22492,0.065576,-8.27436e-05,5.78445e-08,-1.647e-11,3254.01,39.479], Tmin=(298.15,'K'), Tmax=(833.754,'K')), NASAPolynomial(coeffs=[4.36595,0.029159,-1.72274e-05,5.45914e-09,-7.62683e-13,1988.2,4.23741], Tmin=(833.754,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.9654,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241305,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.103589767028843 [kcal/mol] +Sf298: 74.42442762058577 [cal/(mol-K)] +O 15.13757303 12.69686273 12.69686273 +N 13.35056657 11.51876675 11.51876675 +N 10.9795667 11.78759297 11.78759297 +N 14.13522325 12.19055506 12.19055506 +C 12.06323824 11.01777589 11.01777589 +H 11.95424282 9.9778237 9.9778237 +H 12.11464458 11.04561638 11.04561638 +H 13.57553534 11.5790685 11.5790685 +H 10.11178589 11.264124 11.264124 +H 10.83026339 12.66301942 12.66301942 +""", +) + + +entry( + index = 42, + label = "NCC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.39666,0.072826,-8.09828e-05,5.0182e-08,-1.28221e-11,-19222,43.5345], Tmin=(298.15,'K'), Tmax=(907.79,'K')), NASAPolynomial(coeffs=[3.6041,0.0375689,-2.27198e-05,7.39048e-09,-1.03652e-12,-20674.5,5.71021], Tmin=(907.79,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.793,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.6108321393067 [kcal/mol] +Sf298: 73.54653335264405 [cal/(mol-K)] +O 11.52824351 12.88520628 12.88520628 +N 14.08382963 12.18244506 12.18244506 +C 13.02340244 11.586378 11.586378 +C 11.68677502 11.71102171 11.71102171 +C 10.70303091 10.80752338 10.80752338 +H 13.19924808 10.54118675 10.54118675 +H 12.98659453 12.17283723 12.17283723 +H 14.38179615 11.53530157 11.53530157 +H 14.89887325 12.41528154 12.41528154 +H 9.7473298 10.97403517 10.97403517 +H 10.84970683 9.89720848 9.89720848 +H 12.42604212 13.25971253 13.25971253 +""", +) + + +entry( + index = 43, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.194119,0.0249555,-2.32219e-05,1.29525e-08,-3.25526e-12,-2291.89,-0.505614], Tmin=(298.15,'K'), Tmax=(817.151,'K')), NASAPolynomial(coeffs=[1.00366,0.0190923,-1.24591e-05,4.17173e-09,-5.68881e-13,-2487.64,-6.04235], Tmin=(817.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.7167,'kJ/mol'), Cp0=(7.29946e-08,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.8267998308932443 [kcal/mol] +Sf298: 9.741184948437917 [cal/(mol-K)] +41 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01806295 1.64498641 12.62370091 +Pt 2.84895116 1.645325 12.62377894 +Pt 5.66251719 1.64286714 12.61132841 +Pt 1.4151319 4.08591241 12.58812579 +Pt 4.25381459 4.08262664 12.61150229 +Pt 7.0710211 4.08275721 12.61137007 +Pt 2.83207307 6.53866263 12.58804009 +Pt 5.66257189 6.51803499 12.62364576 +Pt 8.49316087 6.53928521 12.58800811 +Pt -0.00013303 8.589e-05 14.92367882 +Pt 2.83144173 0.00076833 14.92365198 +Pt 5.66203929 -0.02240612 14.90606449 +Pt 1.41497215 2.45235833 14.92363998 +Pt 4.16639108 2.40746154 15.02900076 +Pt 7.1572775 2.40510831 15.02848368 +Pt 2.81168711 4.91574731 14.9062149 +Pt 5.66355683 4.99606102 15.029535 +Pt 8.5132819 4.91521948 14.9060794 +N 5.66231527 3.269625 16.09017046 +C 5.66315062 3.26839449 17.56069978 +H 6.56925738 3.76242591 17.92051184 +H 4.78244925 3.80548159 17.92145342 +H 5.63812309 2.23650787 17.91982928 +""", +) + + +entry( + index = 44, + label = "C=CCOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.16697,0.0821119,-8.48997e-05,4.94535e-08,-1.20729e-11,-8277.71,48.1867], Tmin=(298.15,'K'), Tmax=(932.175,'K')), NASAPolynomial(coeffs=[3.02336,0.0469676,-2.83488e-05,9.01061e-09,-1.22675e-12,-9804.7,9.24817], Tmin=(932.175,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.2602,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.569886660692799 [kcal/mol] +Sf298: 79.2141376823781 [cal/(mol-K)] +O 12.21422466 12.32213191 12.32213191 +C 13.61980177 12.61681873 12.61681873 +C 14.45517955 11.37184762 11.37184762 +C 11.52568575 11.87607031 11.87607031 +C 15.42988259 11.14065438 11.14065438 +C 10.35574555 11.2422173 11.2422173 +H 13.73111262 13.14866263 13.14866263 +H 13.89565315 13.29277109 13.29277109 +H 14.21708751 10.6288858 10.6288858 +H 11.98136493 12.10897075 12.10897075 +H 9.91160458 11.01348139 11.01348139 +H 9.8184445 10.9727396 10.9727396 +H 16.01221232 10.22817863 10.22817863 +H 15.68003357 11.86169592 11.86169592 +""", +) + + +entry( + index = 45, + label = "C=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97165,0.0755221,-9.90812e-05,6.81502e-08,-1.87441e-11,-70071.6,41.5379], Tmin=(298.15,'K'), Tmax=(863.205,'K')), NASAPolynomial(coeffs=[5.84896,0.0300148,-2.00033e-05,7.0776e-09,-1.05644e-12,-71767,-4.39632], Tmin=(863.205,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-584.085,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -136.42225722364245 [kcal/mol] +Sf298: 74.68204912507343 [cal/(mol-K)] +O 11.30030739 13.25033725 13.25033725 +O 13.35318232 10.54250562 10.54250562 +O 13.65454443 12.79361942 12.79361942 +C 11.6390623 11.95439739 11.95439739 +C 12.96854326 11.81822928 11.81822928 +C 10.8354737 10.92763158 10.92763158 +H 9.88158447 11.10313395 11.10313395 +H 11.13690062 9.91608697 9.91608697 +H 14.23167928 10.59566865 10.59566865 +H 12.03660001 13.80266818 13.80266818 +""", +) + + +entry( + index = 46, + label = "OC(=C)C=N", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49992,0.0681408,-8.65821e-05,5.97674e-08,-1.66873e-11,-9348.49,39.883], Tmin=(298.15,'K'), Tmax=(849.944,'K')), NASAPolynomial(coeffs=[4.7578,0.0292736,-1.79801e-05,5.95172e-09,-8.56187e-13,-10752,1.38789], Tmin=(849.944,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.9904,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.93668384950039 [kcal/mol] +Sf298: 73.32693209729447 [cal/(mol-K)] +O 11.32007182 12.55857678 12.55857678 +N 14.02768031 10.80139908 10.80139908 +C 11.81903157 11.55038666 11.55038666 +C 13.29517543 11.53872702 11.53872702 +C 10.96557974 10.67189294 10.67189294 +H 13.82049487 12.28593189 12.28593189 +H 11.32298468 9.8589548 9.8589548 +H 9.90166354 10.74703953 10.74703953 +H 13.46443124 10.13750421 10.13750421 +H 12.04198407 13.13087022 13.13087022 +""", +) + + +entry( + index = 47, + label = "C=CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24574,0.0661491,-6.49414e-05,3.6438e-08,-8.67642e-12,11454,44.0442], Tmin=(298.15,'K'), Tmax=(944.998,'K')), NASAPolynomial(coeffs=[1.89691,0.0401486,-2.36711e-05,7.32322e-09,-9.74149e-13,10293.1,14.7569], Tmin=(944.998,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(93.1868,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293045,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.08024531537662 [kcal/mol] +Sf298: 73.50487902571295 [cal/(mol-K)] +N 15.30151758 11.39022388 11.39022388 +C 13.39214519 11.63930926 11.63930926 +C 11.98893396 11.22981268 11.22981268 +C 14.42025535 10.89684917 10.89684917 +C 11.06070816 12.04678023 12.04678023 +H 13.57642717 11.39014355 11.39014355 +H 13.5238519 12.71845816 12.71845816 +H 11.74741397 10.17972473 10.17972473 +H 14.38203284 9.80535779 9.80535779 +H 10.06809042 11.69137469 11.69137469 +H 11.25661711 13.10128487 13.10128487 +H 15.24706047 12.41472231 12.41472231 +""", +) + + +entry( + index = 48, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.2483,0.0867315,-8.58576e-05,4.99897e-08,-1.24852e-11,1337.13,48.8093], Tmin=(298.15,'K'), Tmax=(905.778,'K')), NASAPolynomial(coeffs=[2.36734,0.0531006,-3.01644e-05,8.9992e-09,-1.17178e-12,-42.5042,12.8218], Tmin=(905.778,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.73803,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396443,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.881162942131886 [kcal/mol] +Sf298: 82.18960426927278 [cal/(mol-K)] +C 10.92023599 13.10961446 13.10961446 +C 15.408177 13.32882127 13.32882127 +C 11.78496842 11.90178488 11.90178488 +C 13.91905859 13.211352 13.211352 +C 13.23634871 12.06545848 12.06545848 +C 11.23905451 10.68861283 10.68861283 +H 15.87544781 12.36065724 12.36065724 +H 15.69671542 14.00836289 14.00836289 +H 15.84037965 13.74170323 13.74170323 +H 11.07335874 13.87435314 13.87435314 +H 9.86428735 12.83960088 12.83960088 +H 11.16140462 13.56757808 13.56757808 +H 13.37908005 14.13197187 14.13197187 +H 13.7998369 11.15666134 11.15666134 +H 10.16764679 10.53233519 10.53233519 +H 11.85679405 9.82125156 9.82125156 +""", +) + + +entry( + index = 49, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.85338,0.0848216,-8.99773e-05,5.57427e-08,-1.46124e-11,-25673.3,47.6228], Tmin=(298.15,'K'), Tmax=(877.907,'K')), NASAPolynomial(coeffs=[3.17685,0.0482332,-2.74616e-05,8.26904e-09,-1.09333e-12,-27083.2,9.92725], Tmin=(877.907,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.517,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00370562,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.78045851190587 [kcal/mol] +Sf298: 82.90057647928477 [cal/(mol-K)] +O 12.97140054 13.03399102 13.03399102 +N 10.53231185 11.16893708 11.16893708 +C 13.35572708 10.806549 10.806549 +C 11.32704836 12.31910381 12.31910381 +C 14.16245247 10.71850382 10.71850382 +C 12.58550992 12.11597266 12.11597266 +H 12.66563539 9.95994515 9.95994515 +H 14.02881872 10.76423006 10.76423006 +H 11.65904965 12.86106267 12.86106267 +H 10.68658989 13.01499222 13.01499222 +H 13.51717059 10.75343331 10.75343331 +H 14.72674154 9.78522309 9.78522309 +H 14.87065546 11.54649809 11.54649809 +H 10.20356358 10.62936464 10.62936464 +H 11.05518657 10.54364683 10.54364683 +""", +) + + +entry( + index = 50, + label = "NNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54236,0.071154,-8.95774e-05,6.27144e-08,-1.78586e-11,32851.9,40.2505], Tmin=(298.15,'K'), Tmax=(835.517,'K')), NASAPolynomial(coeffs=[4.7733,0.0313437,-1.8107e-05,5.68829e-09,-7.95674e-13,31462.3,1.62646], Tmin=(835.517,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(271.927,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267077,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.12296284290034 [kcal/mol] +Sf298: 75.14381249664862 [cal/(mol-K)] +N 14.12035996 11.52778248 11.52778248 +N 15.39687376 11.85122701 11.85122701 +C 13.10989373 11.06802769 11.06802769 +C 10.61996959 11.8774241 11.8774241 +C 11.86888449 11.5038424 11.5038424 +H 13.81123411 12.32402962 12.32402962 +H 13.42609023 10.25605956 10.25605956 +H 15.93218686 10.98953725 10.98953725 +H 15.27568154 12.20222397 12.20222397 +H 9.94610556 11.41997082 11.41997082 +H 10.19509742 12.65236248 12.65236248 +""", +) + + +entry( + index = 51, + label = "N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0497364,0.0229874,-4.263e-05,4.49592e-08,-1.83002e-11,23232.6,21.9445], Tmin=(298.15,'K'), Tmax=(674.834,'K')), NASAPolynomial(coeffs=[2.55335,0.00571139,-1.24903e-07,-1.08618e-09,2.60031e-13,22923.4,10.7214], Tmin=(674.834,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(193.635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861755,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.57869571235772 [kcal/mol] +Sf298: 53.61304019815924 [cal/(mol-K)] +N 10.53714577 9.95049889 9.95049889 +N 11.7740437 9.94409187 9.94409187 +H 10.16740576 10.89656023 10.89656023 +H 12.20460054 10.88642773 10.88642773 +""", +) + + +entry( + index = 52, + label = "N=C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.24077,0.0471634,-7.64963e-05,6.44393e-08,-2.12429e-11,35651.8,28.5696], Tmin=(298.15,'K'), Tmax=(745.826,'K')), NASAPolynomial(coeffs=[5.26009,0.0123007,-6.38549e-06,1.77436e-09,-2.39207e-13,34682,-0.887295], Tmin=(745.826,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(296.581,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 73.16583044380472 [kcal/mol] +Sf298: 64.95279780515247 [cal/(mol-K)] +N 14.40375269 10.1403544 10.1403544 +N 10.82713481 10.4460591 10.4460591 +C 13.27326193 10.36304382 10.36304382 +C 11.96508285 10.26042238 10.26042238 +H 15.16795912 10.52524655 10.52524655 +H 10.0798155 10.03962933 10.03962933 +""", +) + + +entry( + index = 53, + label = "CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84393,0.0696735,-7.19147e-05,4.47045e-08,-1.19622e-11,-31009.2,42.8274], Tmin=(298.15,'K'), Tmax=(856.527,'K')), NASAPolynomial(coeffs=[2.14688,0.0416981,-2.29255e-05,6.57671e-09,-8.3429e-13,-32035.5,14.8527], Tmin=(856.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-259.39,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318793,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.84700879149849 [kcal/mol] +Sf298: 77.23982530058733 [cal/(mol-K)] +O 13.1966336 12.65778686 12.65778686 +C 11.94516126 10.99057955 10.99057955 +C 11.16053444 11.25823168 11.25823168 +C 14.21258234 11.93803475 11.93803475 +C 13.124901 11.9313503 11.9313503 +H 12.33573158 9.96515995 9.96515995 +H 11.29418888 11.08314569 11.08314569 +H 10.31151659 10.57564645 10.57564645 +H 11.77840999 11.11281619 11.11281619 +H 10.77320698 12.27994247 12.27994247 +H 15.14093263 12.31268319 12.31268319 +H 13.91302436 12.60982251 12.60982251 +H 14.36570077 10.94909353 10.94909353 +""", +) + + +entry( + index = 54, + label = "CCOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31929,0.0724051,-7.0155e-05,4.08077e-08,-1.02953e-11,-26024.4,45.2826], Tmin=(298.15,'K'), Tmax=(894.648,'K')), NASAPolynomial(coeffs=[1.68207,0.0455724,-2.51654e-05,7.28211e-09,-9.26766e-13,-27098.2,16.9977], Tmin=(894.648,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-218.309,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.0034467,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.96438191307316 [kcal/mol] +Sf298: 78.44805348398114 [cal/(mol-K)] +O 12.38177041 10.95767055 10.95767055 +N 9.99874637 10.9935827 10.9935827 +C 13.58599032 11.73061113 11.73061113 +C 11.19355392 11.77057688 11.77057688 +C 14.77178938 10.78451303 10.78451303 +H 13.62610015 12.3554892 12.3554892 +H 13.59708163 12.40995183 12.40995183 +H 15.70480632 11.35231961 11.35231961 +H 14.7777097 10.13542355 10.13542355 +H 14.73178924 10.15829301 10.15829301 +H 11.20424038 12.54751349 12.54751349 +H 11.20035676 12.25769414 12.25769414 +H 9.96306585 10.26098269 10.26098269 +H 9.96155873 10.54911389 10.54911389 +""", +) + + +entry( + index = 55, + label = "CCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96659,0.0623425,-5.52581e-05,2.96668e-08,-7.02235e-12,-6507.27,42.3287], Tmin=(298.15,'K'), Tmax=(934.342,'K')), NASAPolynomial(coeffs=[0.773351,0.0420448,-2.26629e-05,6.40322e-09,-7.96038e-13,-7392.77,19.7844], Tmin=(934.342,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.0079,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.638375683643654 [kcal/mol] +Sf298: 71.74414961184362 [cal/(mol-K)] +N 13.86705778 11.19004476 11.19004476 +C 11.7598476 11.21111803 11.21111803 +C 13.14368832 11.7947885 11.7947885 +C 10.71002222 11.41442219 11.41442219 +H 11.8696041 10.14061084 10.14061084 +H 11.40687392 11.67748998 11.67748998 +H 13.0453486 12.86539465 12.86539465 +H 13.78801179 11.71010898 11.71010898 +H 10.98018898 10.90122508 10.90122508 +H 9.73804159 11.02593075 11.02593075 +H 10.58472926 12.47688571 12.47688571 +H 13.34169596 11.29462539 11.29462539 +H 13.97985629 10.19090897 10.19090897 +""", +) + + +entry( + index = 56, + label = "ONOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45784,0.0736393,-0.000103561,7.49168e-08,-2.14656e-11,-65655.8,40.5785], Tmin=(298.15,'K'), Tmax=(836.711,'K')), NASAPolynomial(coeffs=[6.59745,0.0255683,-1.73815e-05,6.25086e-09,-9.48721e-13,-67338.5,-6.1397], Tmin=(836.711,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-546.95,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.563615914484 [kcal/mol] +Sf298: 77.19033451120264 [cal/(mol-K)] +O 12.15238213 12.25481244 12.25481244 +O 14.09890318 11.55012014 11.55012014 +O 10.04136228 11.60224732 11.60224732 +O 12.38484095 10.04569026 10.04569026 +N 10.70157472 11.92630689 11.92630689 +C 12.83236986 11.1743618 11.1743618 +H 10.83282348 11.03325999 11.03325999 +H 14.56380291 10.75807104 10.75807104 +H 10.38326928 10.73233843 10.73233843 +""", +) + + +entry( + index = 57, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44839,0.0767558,-8.78503e-05,5.5554e-08,-1.44659e-11,-49843.3,44.0504], Tmin=(298.15,'K'), Tmax=(891.791,'K')), NASAPolynomial(coeffs=[4.00071,0.0388613,-2.41159e-05,7.91213e-09,-1.11122e-12,-51350.4,4.25537], Tmin=(891.791,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.324,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292985,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.24644558315492 [kcal/mol] +Sf298: 75.79501362119892 [cal/(mol-K)] +O 13.43324749 10.23474513 10.23474513 +O 14.08966691 12.33794597 12.33794597 +C 10.76883447 10.81291291 10.81291291 +C 11.7393366 11.89788012 11.89788012 +C 13.19129709 11.5642311 11.5642311 +C 11.37327753 13.16391872 13.16391872 +H 11.02590887 10.38853117 10.38853117 +H 10.79016805 9.98771695 9.98771695 +H 9.75401064 11.20806921 11.20806921 +H 12.1038565 13.91487537 13.91487537 +H 10.33658033 13.46645158 13.46645158 +H 14.39392556 10.11424114 10.11424114 +""", +) + + +entry( + index = 58, + label = "C=CCC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.6343,0.0845805,-7.74637e-05,4.08855e-08,-9.27894e-12,5654.28,50.3259], Tmin=(298.15,'K'), Tmax=(974.939,'K')), NASAPolynomial(coeffs=[1.63556,0.0547514,-3.15666e-05,9.49857e-09,-1.22992e-12,4236.85,15.438], Tmin=(974.939,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.1858,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396392,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.156326715079915 [kcal/mol] +Sf298: 80.15309373924377 [cal/(mol-K)] +C 13.96426753 10.7121813 10.7121813 +C 10.91674625 13.06773386 13.06773386 +C 12.92948246 11.79987685 11.79987685 +C 11.95206134 11.98346949 11.98346949 +C 15.3882032 11.18313772 11.18313772 +C 15.77934435 12.43085582 12.43085582 +H 13.71855298 10.00596352 10.00596352 +H 13.92874906 10.12086279 10.12086279 +H 9.90551429 12.6490834 12.6490834 +H 11.02070524 13.67698793 13.67698793 +H 10.99339193 13.72812371 13.72812371 +H 13.00709976 12.47959653 12.47959653 +H 11.8885331 11.30781712 11.30781712 +H 16.14405835 10.40660892 10.40660892 +H 15.0738623 13.2447399 13.2447399 +H 16.8284838 12.67611762 12.67611762 +""", +) + + +entry( + index = 59, + label = "C=C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.08266,0.0833971,-9.81249e-05,6.7526e-08,-1.93936e-11,20569.4,42.8615], Tmin=(298.15,'K'), Tmax=(820.419,'K')), NASAPolynomial(coeffs=[4.30626,0.0424971,-2.33473e-05,6.76335e-09,-8.78191e-13,19192.9,4.05013], Tmin=(820.419,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(169.637,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.342973988591304 [kcal/mol] +Sf298: 80.78988025744616 [cal/(mol-K)] +C 11.06369388 10.78472877 10.78472877 +C 11.37342488 13.1355946 13.1355946 +C 12.00628614 11.88931988 11.88931988 +C 15.87868372 11.46449455 11.46449455 +C 13.32065581 11.76431148 11.76431148 +C 14.57177913 11.61993869 11.61993869 +H 10.37725867 11.13664753 11.13664753 +H 11.59918578 9.91301114 9.91301114 +H 10.44431534 10.47845431 10.47845431 +H 12.11650817 13.88502466 13.88502466 +H 10.6776759 13.57334786 13.57334786 +H 10.78506209 12.89105101 12.89105101 +H 16.305957 10.54877438 10.54877438 +H 16.56969303 12.24497742 12.24497742 +""", +) + + +entry( + index = 60, + label = "CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01687,0.0357089,-5.28338e-05,4.554e-08,-1.57943e-11,5023.67,27.3344], Tmin=(298.15,'K'), Tmax=(709.48,'K')), NASAPolynomial(coeffs=[2.97443,0.0132079,-5.26533e-06,8.4536e-10,-4.64112e-14,4457.27,9.4483], Tmin=(709.48,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(41.7928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137877,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.769206333774402 [kcal/mol] +Sf298: 60.027772815631366 [cal/(mol-K)] +N 13.11834606 10.4293722 10.4293722 +C 10.54400637 10.6879668 10.6879668 +C 11.97727515 10.5515422 10.5515422 +H 9.99550169 10.02308616 10.02308616 +H 10.30168225 10.42541237 10.42541237 +H 10.22603579 11.71470245 11.71470245 +""", +) + + +entry( + index = 61, + label = "CCC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29664,0.0908685,-9.89475e-05,6.10314e-08,-1.57429e-11,-77770.6,49.6451], Tmin=(298.15,'K'), Tmax=(892.015,'K')), NASAPolynomial(coeffs=[3.85678,0.049824,-2.99302e-05,9.45176e-09,-1.28751e-12,-79403.6,6.53081], Tmin=(892.015,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-648.912,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -151.1750151705687 [kcal/mol] +Sf298: 84.77893183739184 [cal/(mol-K)] +O 13.59681689 10.85846713 10.85846713 +O 15.30944661 12.21921625 12.21921625 +O 12.91261184 10.25054141 10.25054141 +C 11.25307649 10.75645446 10.75645446 +C 10.80281133 12.22268741 12.22268741 +C 14.97886009 10.92735228 10.92735228 +C 12.64696272 10.57127148 10.57127148 +H 11.23468514 10.46554099 10.46554099 +H 10.58681423 10.10081241 10.10081241 +H 9.78848213 12.34353902 12.34353902 +H 10.80962242 12.52415919 12.52415919 +H 11.46116818 12.8922357 12.8922357 +H 15.12528739 10.26100467 10.26100467 +H 15.55443754 10.61985643 10.61985643 +H 15.31117511 12.81385128 12.81385128 +""", +) + + +entry( + index = 62, + label = "C=C(O)OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95324,0.0856733,-9.5831e-05,6.03634e-08,-1.5772e-11,-42813.5,46.833], Tmin=(298.15,'K'), Tmax=(887.804,'K')), NASAPolynomial(coeffs=[4.10738,0.0448458,-2.68422e-05,8.55237e-09,-1.18062e-12,-44422.1,4.20004], Tmin=(887.804,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-358.087,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.91116260162792 [kcal/mol] +Sf298: 80.26494448559916 [cal/(mol-K)] +O 13.19355852 11.90784848 11.90784848 +O 11.3950935 10.5284101 10.5284101 +C 13.9816531 10.75203744 10.75203744 +C 15.43329234 11.18922709 11.18922709 +C 11.8434979 11.81940707 11.81940707 +C 11.06031764 12.89992085 12.89992085 +H 13.64143088 10.42076935 10.42076935 +H 13.82748448 9.93826858 9.93826858 +H 15.75343223 11.54519643 11.54519643 +H 15.58473659 11.9893087 11.9893087 +H 16.06198431 10.3412152 10.3412152 +H 9.98584997 12.82064291 12.82064291 +H 11.50363563 13.86983189 13.86983189 +H 10.43329336 10.52834102 10.52834102 +""", +) + + +entry( + index = 63, + label = "C=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30295,0.0636298,-7.64476e-05,5.14351e-08,-1.42414e-11,29372,39.0051], Tmin=(298.15,'K'), Tmax=(848.886,'K')), NASAPolynomial(coeffs=[3.67136,0.0307616,-1.83603e-05,5.80997e-09,-8.02654e-13,28188.1,6.5017], Tmin=(848.886,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(242.992,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.87478944754562 [kcal/mol] +Sf298: 71.89862411513985 [cal/(mol-K)] +N 14.08964316 10.31126553 10.31126553 +C 12.80054069 10.33477243 10.33477243 +C 14.62713794 11.39846997 11.39846997 +C 10.7655528 11.67822882 11.67822882 +C 11.78721365 11.05034161 11.05034161 +H 12.66370919 9.63055899 9.63055899 +H 14.16969064 12.38427052 12.38427052 +H 15.59189132 11.35131753 11.35131753 +H 10.47713272 12.66892703 12.66892703 +H 10.15487425 11.23293691 11.23293691 +""", +) + + +entry( + index = 64, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.82989,0.0206696,-3.02773e-05,2.39421e-08,-7.6849e-12,13557.1,-4.53833], Tmin=(298.15,'K'), Tmax=(734.001,'K')), NASAPolynomial(coeffs=[2.95524,0.00908727,-6.60763e-06,2.44367e-09,-3.62543e-13,13245.1,-14.1347], Tmin=(734.001,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(113.73,'kJ/mol'), Cp0=(0.0217632,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.811915792234124 [kcal/mol] +Sf298: 10.335156837118841 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02756254 1.64793733 12.66568897 +Pt 2.82087864 1.62391288 12.56835684 +Pt 5.68091397 1.64475941 12.60144591 +Pt 1.43453958 4.08287011 12.57986612 +Pt 4.26946595 4.09011966 12.60185105 +Pt 7.09028723 4.09058034 12.60309141 +Pt 2.84325824 6.54042168 12.59554309 +Pt 5.66452619 6.50423328 12.65892433 +Pt 8.50486537 6.54986299 12.579359 +Pt 0.03952423 0.01041486 14.94450667 +Pt 2.87971347 0.02482102 14.9307952 +Pt 5.70493751 0.01363878 14.91359729 +Pt 1.47437245 2.46503096 14.93068725 +Pt 4.22014692 2.42601953 14.86940609 +Pt 7.17757916 2.44838731 15.05205545 +Pt 2.87290807 4.91780489 14.9148727 +Pt 5.71364511 4.9705021 15.05377731 +Pt 8.59429672 4.952653 14.87306953 +N 6.31377373 3.5627272 17.67329312 +N 6.31851267 3.62873275 16.45001717 +H 5.82517194 4.36310727 18.10854512 +""", +) + + +entry( + index = 65, + label = "CN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70838,0.0576904,-6.98089e-05,4.96264e-08,-1.46356e-11,3178.44,36.4209], Tmin=(298.15,'K'), Tmax=(806.374,'K')), NASAPolynomial(coeffs=[3.2561,0.0281012,-1.47632e-05,4.11376e-09,-5.24211e-13,2216.6,8.92975], Tmin=(806.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.5728,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241317,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.759749730771198 [kcal/mol] +Sf298: 70.52975384113277 [cal/(mol-K)] +N 13.7788332 10.86077913 10.86077913 +N 11.91385352 12.36087961 12.36087961 +C 11.00335778 11.23805677 11.23805677 +C 13.15393628 12.09501569 12.09501569 +H 10.94216517 10.59781013 10.59781013 +H 10.00220113 11.61903718 11.61903718 +H 11.29591936 10.59883499 10.59883499 +H 13.84910219 12.92327771 12.92327771 +H 13.2325234 10.02068272 10.02068272 +H 14.72475637 10.79974777 10.79974777 +""", +) + + +entry( + index = 66, + label = "N=NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,D} {5,S} +4 N u0 p1 c0 {2,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08192,0.0451355,-7.20962e-05,6.13001e-08,-2.05819e-11,45263.1,29.5857], Tmin=(298.15,'K'), Tmax=(730.634,'K')), NASAPolynomial(coeffs=[4.72238,0.0133605,-6.86564e-06,1.78398e-09,-2.18582e-13,44414.9,3.40456], Tmin=(730.634,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(376.561,'kJ/mol'), Cp0=(0.000344806,'J/(mol*K)'), CpInf=(0.001379,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 92.24621615275603 [kcal/mol] +Sf298: 67.90518206177565 [cal/(mol-K)] +N 12.17053762 10.60045925 10.60045925 +N 11.04174675 11.55745513 11.55745513 +N 13.26614991 11.034516 11.034516 +N 9.93648873 11.13940697 11.13940697 +H 13.98081239 10.39954582 10.39954582 +H 10.00285206 10.27064812 10.27064812 +""", +) + + +entry( + index = 67, + label = "NC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36848,0.0388362,-5.63916e-05,4.51996e-08,-1.44622e-11,-27686.2,29.2702], Tmin=(298.15,'K'), Tmax=(762.791,'K')), NASAPolynomial(coeffs=[3.45148,0.0135593,-6.68231e-06,1.75175e-09,-2.21557e-13,-28421.5,7.32204], Tmin=(762.791,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.367,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.226788618848865 [kcal/mol] +Sf298: 61.431063374419374 [cal/(mol-K)] +O 12.81128094 9.96994616 9.96994616 +N 10.69602031 10.84380605 10.84380605 +C 12.04523782 10.89425964 10.89425964 +H 10.11359755 11.64126587 11.64126587 +H 10.27324664 9.99522332 9.99522332 +H 12.38723295 11.87593203 11.87593203 +""", +) + + +entry( + index = 68, + label = "C=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.00407,0.0854673,-0.000116621,8.37647e-08,-2.40473e-11,-52823.1,43.4509], Tmin=(298.15,'K'), Tmax=(832.319,'K')), NASAPolynomial(coeffs=[7.02236,0.0324765,-2.11217e-05,7.27321e-09,-1.07207e-12,-54658.6,-7.72157], Tmin=(832.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-440.424,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0026716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.5389068327865 [kcal/mol] +Sf298: 82.7113733318798 [cal/(mol-K)] +O 12.70063805 11.01442418 11.01442418 +O 10.60602655 10.58498471 10.58498471 +O 11.08310096 12.155228 12.155228 +C 13.72987649 11.71510599 11.71510599 +C 11.43102938 11.34244711 11.34244711 +C 16.2316862 11.10884509 11.10884509 +C 14.97534041 11.38846028 11.38846028 +H 13.39915455 12.49921442 12.49921442 +H 16.76421479 10.380641 10.380641 +H 16.79389769 11.59150594 11.59150594 +H 9.70271577 10.8284882 10.8284882 +""", +) + + +entry( + index = 69, + label = "NON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.62467,0.0529383,-8.25525e-05,6.78491e-08,-2.19399e-11,21463.2,31.178], Tmin=(298.15,'K'), Tmax=(757.941,'K')), NASAPolynomial(coeffs=[5.51462,0.0152617,-7.99029e-06,2.26723e-09,-3.08714e-13,20380.9,-1.28648], Tmin=(757.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(178.436,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.15890448304535 [kcal/mol] +Sf298: 68.73241523380977 [cal/(mol-K)] +O 12.02184954 11.09762403 11.09762403 +N 10.65523606 10.96658116 10.96658116 +N 12.89345815 10.41097847 10.41097847 +N 14.06912442 10.4904221 10.4904221 +H 10.19154133 10.54293792 10.54293792 +H 10.32497143 11.92915928 11.92915928 +H 14.22395165 11.00427999 11.00427999 +""", +) + + +entry( + index = 70, + label = "1Ou0p2c0{3,D}{6,vdW}2Nu0p1c0{3,S}{4,S}{5,S}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.71149,0.0255471,-3.34211e-05,2.52143e-08,-7.95545e-12,-3891.25,3.4794], Tmin=(298.15,'K'), Tmax=(733.107,'K')), NASAPolynomial(coeffs=[3.87569,0.0137388,-9.26025e-06,3.24311e-09,-4.62987e-13,-4208.57,-6.28971], Tmin=(733.107,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-31.4019,'kJ/mol'), Cp0=(9.18064,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.959519249280211 [kcal/mol] +Sf298: 38.88110740601342 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 6.214e-05 1.64216156 12.59195668 +Pt 2.82928114 1.6422008 12.59208485 +Pt 5.66156381 1.63954036 12.59895193 +Pt 1.41469582 4.09064691 12.59287872 +Pt 4.25096353 4.09508575 12.60673636 +Pt 7.07203153 4.09498475 12.60677417 +Pt 2.82915173 6.54372215 12.59724204 +Pt 5.66147085 6.53953971 12.60209693 +Pt 8.49360925 6.54380065 12.59763975 +Pt -0.00875714 0.01955443 14.91184111 +Pt 2.83518954 0.01940268 14.91299784 +Pt 5.66015128 0.0111096 14.92760911 +Pt 1.41359443 2.46343493 14.92320892 +Pt 4.24114355 2.45459434 14.9212509 +Pt 7.07936823 2.45436066 14.9211363 +Pt 2.81935549 4.91607332 14.91916405 +Pt 5.6605169 4.90944157 14.94372266 +Pt 8.50138913 4.91605354 14.91914212 +O 5.63015122 5.24394704 17.51852512 +N 5.68811867 4.66732048 19.58003874 +N 5.73873829 4.2937558 18.30856867 +H 5.77000023 3.93980258 20.27230652 +H 5.5694313 5.64962014 19.82040817 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 71, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.07458,0.0247596,-4.39372e-05,3.94113e-08,-1.38069e-11,794.707,-6.59138], Tmin=(298.15,'K'), Tmax=(695.431,'K')), NASAPolynomial(coeffs=[4.24157,0.00654384,-4.64745e-06,1.74721e-09,-2.67253e-13,354.215,-20.72], Tmin=(695.431,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(7.93423,'kJ/mol'), Cp0=(5.51389e-06,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.7715985034870907 [kcal/mol] +Sf298: 10.489443161900693 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00337453 1.63833494 12.60281885 +Pt 2.85000026 1.63883109 12.61186503 +Pt 5.66634988 1.64132572 12.6160416 +Pt 1.42108641 4.08257179 12.58666701 +Pt 4.25632239 4.08160731 12.61478599 +Pt 7.07746199 4.08224667 12.61371187 +Pt 2.83875882 6.538595 12.58757982 +Pt 5.66969157 6.51990772 12.61617869 +Pt 8.49745532 6.53870668 12.58841457 +Pt 0.01185255 -0.00161833 14.9192119 +Pt 2.84674106 0.00102944 14.92369149 +Pt 5.67603119 -0.02377372 14.91159378 +Pt 1.43192063 2.45188121 14.92091082 +Pt 4.24137484 2.432584 15.03126952 +Pt 7.12619425 2.43053688 14.99695159 +Pt 2.82169033 4.91417262 14.90779123 +Pt 5.68396614 4.93500292 15.03089236 +Pt 8.52785514 4.91262874 14.90924691 +N 5.69956435 3.36406741 17.57044641 +C 5.59031794 3.36041012 16.33489405 +H 5.40060083 2.61580711 18.18724674 +""", +) + + +entry( + index = 72, + label = "C=C=COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38008,0.0657701,-7.63232e-05,5.1101e-08,-1.42637e-11,-1012.76,39.8723], Tmin=(298.15,'K'), Tmax=(839.235,'K')), NASAPolynomial(coeffs=[3.31254,0.0338729,-1.93147e-05,5.81692e-09,-7.74626e-13,-2136.14,8.75694], Tmin=(839.235,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.65767,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.638065409025976 [kcal/mol] +Sf298: 74.02129800111913 [cal/(mol-K)] +O 11.46149136 10.96625423 10.96625423 +C 10.96758153 12.25123335 12.25123335 +C 12.82014059 10.88622337 10.88622337 +C 14.63495478 12.76125396 12.76125396 +C 13.70768464 11.84588519 11.84588519 +H 11.42287932 12.56461753 12.56461753 +H 11.17612246 13.00462131 13.00462131 +H 9.89373193 12.1311396 12.1311396 +H 13.10177996 9.88278872 9.88278872 +H 15.16263507 12.93697592 12.93697592 +H 14.91899683 13.39328023 13.39328023 +""", +) + + +entry( + index = 73, + label = "CCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19095,0.0644372,-7.47997e-05,5.08551e-08,-1.44846e-11,-17670.8,39.2433], Tmin=(298.15,'K'), Tmax=(823.955,'K')), NASAPolynomial(coeffs=[3.16175,0.0335999,-1.86655e-05,5.44062e-09,-7.06426e-13,-18717.7,9.82479], Tmin=(823.955,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.03,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.44493834872263 [kcal/mol] +Sf298: 74.25247505711539 [cal/(mol-K)] +O 15.23766637 11.21637671 11.21637671 +C 11.87740961 11.02114885 11.02114885 +C 10.67489769 11.73521462 11.73521462 +C 13.13539426 11.8713442 11.8713442 +C 14.24755209 11.53247377 11.53247377 +H 11.63026163 10.7420091 10.7420091 +H 12.07270918 10.08729069 10.08729069 +H 9.78567625 11.10098554 11.10098554 +H 10.45143575 12.66732192 12.66732192 +H 10.86849646 11.97759477 11.97759477 +H 13.1431007 12.82004574 12.82004574 +""", +) + + +entry( + index = 74, + label = "CC=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10257,0.0719214,-7.55303e-05,4.66547e-08,-1.22451e-11,-21076.3,43.5121], Tmin=(298.15,'K'), Tmax=(875.522,'K')), NASAPolynomial(coeffs=[2.55156,0.0415166,-2.3432e-05,6.97915e-09,-9.14536e-13,-22241.3,12.2952], Tmin=(875.522,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.972,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0031878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.11913528176488 [kcal/mol] +Sf298: 76.71744877944239 [cal/(mol-K)] +O 9.985826 10.96463744 10.96463744 +C 10.85166945 11.78823315 11.78823315 +C 14.73704461 11.58267089 11.58267089 +C 12.27480605 11.32268502 11.32268502 +C 13.29968634 12.00747074 12.00747074 +H 10.45713653 11.82842218 11.82842218 +H 10.77649809 12.78898983 12.78898983 +H 14.85832643 10.60427081 10.60427081 +H 15.34377084 12.30455582 12.30455582 +H 15.15663538 11.53704905 11.53704905 +H 12.46256228 10.36121708 10.36121708 +H 13.09669568 12.96949812 12.96949812 +H 9.99817119 10.06671423 10.06671423 +""", +) + + +entry( + index = 75, + label = "C=C=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68002,0.0695284,-8.33961e-05,5.59734e-08,-1.54215e-11,-5138.88,40.5624], Tmin=(298.15,'K'), Tmax=(854.382,'K')), NASAPolynomial(coeffs=[4.07397,0.0332247,-1.96565e-05,6.23586e-09,-8.67229e-13,-6463.8,4.3745], Tmin=(854.382,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.1232,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267164,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.513372893855052 [kcal/mol] +Sf298: 73.67929579079626 [cal/(mol-K)] +O 10.00337046 11.94170115 11.94170115 +C 11.0178569 11.03556987 11.03556987 +C 12.1896409 10.95183343 10.95183343 +C 14.65109476 11.47160806 11.47160806 +C 13.42342053 11.22207059 11.22207059 +H 10.51500351 10.06745081 10.06745081 +H 11.36129736 11.31321952 11.31321952 +H 11.96175525 10.6479672 10.6479672 +H 15.07754775 12.46592383 12.46592383 +H 15.29212887 10.68887511 10.68887511 +H 10.4095139 12.81491527 12.81491527 +""", +) + + +entry( + index = 76, + label = "O=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76978,0.0713687,-7.8982e-05,5.0708e-08,-1.37662e-11,-41564.9,43.5395], Tmin=(298.15,'K'), Tmax=(849.872,'K')), NASAPolynomial(coeffs=[2.92481,0.0398597,-2.33691e-05,7.08302e-09,-9.33253e-13,-42702.8,12.3311], Tmin=(849.872,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-347.034,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00292973,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.73195067348937 [kcal/mol] +Sf298: 79.97273393303558 [cal/(mol-K)] +O 14.42296214 12.66005523 12.66005523 +O 9.49397086 12.68648581 12.68648581 +C 12.62129974 11.29301609 11.29301609 +C 11.26861958 11.06116103 11.06116103 +C 13.28456992 12.58283833 12.58283833 +C 10.18303495 12.00631917 12.00631917 +H 12.44803724 11.36086064 11.36086064 +H 13.30484979 10.46308503 10.46308503 +H 10.92761789 10.04837961 10.04837961 +H 11.36568639 11.12641415 11.12641415 +H 12.65009695 13.49486198 13.49486198 +H 10.03264371 12.03553206 12.03553206 +""", +) + + +entry( + index = 77, + label = "CC=COC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87638,0.0688999,-6.97096e-05,4.25007e-08,-1.11981e-11,-18966.4,42.6781], Tmin=(298.15,'K'), Tmax=(865.251,'K')), NASAPolynomial(coeffs=[1.92595,0.0420759,-2.3207e-05,6.6707e-09,-8.45526e-13,-19970.4,15.5251], Tmin=(865.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.313,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.97209653528757 [kcal/mol] +Sf298: 76.27652880567051 [cal/(mol-K)] +O 11.7586448 10.83891112 10.83891112 +C 15.35765464 12.07655854 12.07655854 +C 11.00404739 12.00754512 12.00754512 +C 13.86298848 12.06709623 12.06709623 +C 13.11865041 10.9764489 10.9764489 +H 15.85427751 12.29257063 12.29257063 +H 15.67855507 12.84816757 12.84816757 +H 15.73055244 11.11632322 11.11632322 +H 11.17129669 12.8033254 12.8033254 +H 9.95923533 11.70403302 11.70403302 +H 11.26228884 12.3751685 12.3751685 +H 13.39600397 13.00076891 13.00076891 +H 13.55827939 10.0281865 10.0281865 +""", +) + + +entry( + index = 78, + label = "CN=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80393,0.0780892,-9.6425e-05,6.68859e-08,-1.90628e-11,38209.1,42.1887], Tmin=(298.15,'K'), Tmax=(829.117,'K')), NASAPolynomial(coeffs=[4.7732,0.0367112,-2.15688e-05,6.69873e-09,-9.15512e-13,36786.7,2.41594], Tmin=(829.117,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(316.416,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 79.12090256755536 [kcal/mol] +Sf298: 79.60527938167326 [cal/(mol-K)] +N 12.15897018 12.118123 12.118123 +N 12.61293725 10.9508213 10.9508213 +C 10.69461959 12.14646495 12.14646495 +C 14.04544539 10.84548315 10.84548315 +C 15.76812987 12.8160833 12.8160833 +C 14.90931571 11.83886355 11.83886355 +H 10.37135536 12.75041125 12.75041125 +H 10.25477982 11.14742984 11.14742984 +H 10.37558227 12.67034026 12.67034026 +H 14.38584011 9.81698824 9.81698824 +H 16.1192473 13.25120575 13.25120575 +H 16.15972058 13.23800214 13.23800214 +""", +) + + +entry( + index = 79, + label = "O=C=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29676,0.0648879,-9.65306e-05,7.50975e-08,-2.31905e-11,-50679.9,35.5784], Tmin=(298.15,'K'), Tmax=(783.295,'K')), NASAPolynomial(coeffs=[6.19391,0.0215306,-1.35043e-05,4.43558e-09,-6.38433e-13,-52010.1,-3.31059], Tmin=(783.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.661,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.76562540775384 [kcal/mol] +Sf298: 75.83330134908942 [cal/(mol-K)] +O 12.68020841 11.20922489 11.20922489 +O 14.23693638 12.11788733 12.11788733 +O 9.29981155 10.91885595 10.91885595 +C 11.65137369 11.568371 11.568371 +C 13.94358338 11.54746267 11.54746267 +C 10.41449871 11.21013243 11.21013243 +H 11.8999609 12.10542565 12.10542565 +H 14.63512547 11.21105305 11.21105305 +""", +) + + +entry( + index = 80, + label = "C=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.81029,0.0782183,-7.78209e-05,4.47089e-08,-1.09627e-11,-17790.1,47.5134], Tmin=(298.15,'K'), Tmax=(919.012,'K')), NASAPolynomial(coeffs=[2.20416,0.0476876,-2.79888e-05,8.55955e-09,-1.12885e-12,-19079.4,14.2652], Tmin=(919.012,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-150.135,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344668,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.49879928822465 [kcal/mol] +Sf298: 80.1542679725957 [cal/(mol-K)] +O 16.51996278 12.34729769 12.34729769 +C 13.18924444 11.47384595 11.47384595 +C 14.39900239 11.25342499 11.25342499 +C 11.89437233 11.07586269 11.07586269 +C 15.69984655 11.50675376 11.50675376 +C 10.83881837 11.8721333 11.8721333 +H 14.40091417 10.20528097 10.20528097 +H 14.33222631 11.89332485 11.89332485 +H 13.33789289 10.87272601 10.87272601 +H 13.15097651 12.52160567 12.52160567 +H 11.84095756 10.04446139 10.04446139 +H 15.86846806 10.85492317 10.85492317 +H 9.93217786 11.51566796 11.51566796 +H 10.84389565 12.90644298 12.90644298 +""", +) + + +entry( + index = 81, + label = "ONO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.65755,0.0446563,-6.83429e-05,5.43113e-08,-1.68974e-11,-15271.6,30.2838], Tmin=(298.15,'K'), Tmax=(786.668,'K')), NASAPolynomial(coeffs=[4.69073,0.0123774,-6.79509e-06,2.15299e-09,-3.21912e-13,-16270.4,1.1802], Tmin=(786.668,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.226,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137864,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.390205128656707 [kcal/mol] +Sf298: 62.71502410298699 [cal/(mol-K)] +O 12.43933372 10.44287348 10.44287348 +O 10.31393057 10.49254998 10.49254998 +N 11.53168011 11.24155149 11.24155149 +H 11.29240162 11.96240226 11.96240226 +H 12.95811596 9.97611305 9.97611305 +H 10.02056262 10.21101998 10.21101998 +""", +) + + +entry( + index = 82, + label = "COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99841,0.0730291,-7.9183e-05,5.05583e-08,-1.36554e-11,-50805.8,42.6727], Tmin=(298.15,'K'), Tmax=(857.486,'K')), NASAPolynomial(coeffs=[2.90912,0.0408087,-2.28233e-05,6.74302e-09,-8.81761e-13,-51990.5,10.4095], Tmin=(857.486,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-424.027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318837,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.08835859808248 [kcal/mol] +Sf298: 76.62510170340613 [cal/(mol-K)] +O 11.92673255 11.29287187 11.29287187 +O 12.76067058 12.87088097 12.87088097 +C 12.87356393 11.54699434 11.54699434 +C 14.2476241 11.26475281 11.26475281 +C 10.56826368 11.2409863 11.2409863 +H 12.66466442 10.90573701 10.90573701 +H 14.31634491 10.22509793 10.22509793 +H 15.01757456 11.45917378 11.45917378 +H 14.42183924 11.90395488 11.90395488 +H 10.25764401 12.19154177 12.19154177 +H 10.43498546 10.43967748 10.43967748 +H 9.95999673 11.02719549 11.02719549 +H 13.03459662 13.48771069 13.48771069 +""", +) + + +entry( + index = 83, + label = "CC(O)=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26134,0.063345,-9.11764e-05,7.18478e-08,-2.26718e-11,-31609.7,34.7117], Tmin=(298.15,'K'), Tmax=(769.224,'K')), NASAPolynomial(coeffs=[5.51261,0.0229191,-1.23431e-05,3.52331e-09,-4.65617e-13,-32805.6,-0.75324], Tmin=(769.224,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-263.122,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.902771082783175 [kcal/mol] +Sf298: 74.01568888916815 [cal/(mol-K)] +O 12.37941363 12.84293173 12.84293173 +O 14.08405153 9.93330488 9.93330488 +C 10.68020086 11.00028742 11.00028742 +C 12.10426987 11.4638677 11.4638677 +C 13.15293858 10.65510988 10.65510988 +H 10.16956019 11.34166305 11.34166305 +H 10.1354004 11.3942437 11.3942437 +H 10.62112189 9.91029986 9.91029986 +H 12.29043528 13.25321079 13.25321079 +""", +) + + +entry( + index = 84, + label = "CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.41437,0.0767869,-5.75308e-05,2.52132e-08,-4.96444e-12,-15135.1,49.8764], Tmin=(298.15,'K'), Tmax=(1057.72,'K')), NASAPolynomial(coeffs=[-0.406499,0.0578557,-3.06938e-05,8.3046e-09,-9.69474e-13,-16194.9,25.4334], Tmin=(1057.72,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.725,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422144,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.421803361881473 [kcal/mol] +Sf298: 78.63555098846415 [cal/(mol-K)] +C 13.34584156 11.2391312 11.2391312 +C 14.58229843 11.99829929 11.99829929 +C 12.02071291 11.76713706 11.76713706 +C 15.89465311 11.42274299 11.42274299 +C 10.79702516 11.05087109 11.05087109 +H 14.60393951 11.98015186 11.98015186 +H 14.49775286 13.05307142 13.05307142 +H 13.44703924 10.17748658 10.17748658 +H 13.3158969 11.28229127 11.28229127 +H 12.02616963 11.65857105 11.65857105 +H 11.94410631 12.84263799 12.84263799 +H 16.75886975 11.9924943 11.9924943 +H 15.90491943 11.43782124 11.43782124 +H 16.02884579 10.38427201 10.38427201 +H 10.7344003 11.18675409 11.18675409 +H 9.8687327 11.42439211 11.42439211 +H 10.84695212 9.97538634 9.97538634 +""", +) + + +entry( + index = 85, + label = "CC(N=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84003,0.0699412,-7.7634e-05,4.98211e-08,-1.34084e-11,-17917.2,41.6843], Tmin=(298.15,'K'), Tmax=(862.573,'K')), NASAPolynomial(coeffs=[3.09126,0.0377959,-2.17287e-05,6.60892e-09,-8.831e-13,-19112.8,9.27019], Tmin=(862.573,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-150.514,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292969,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.88606413304681 [kcal/mol] +Sf298: 74.75020895662252 [cal/(mol-K)] +O 11.24251728 13.11420964 13.11420964 +N 12.95813484 11.4957221 11.4957221 +C 11.83325534 12.07593241 12.07593241 +C 10.7587814 11.02867231 11.02867231 +C 14.07580784 11.43015109 11.43015109 +H 12.17787217 12.49350512 12.49350512 +H 9.90580263 11.49380593 11.49380593 +H 10.43313808 10.60542759 10.60542759 +H 11.14516486 10.22956326 10.22956326 +H 14.93328728 11.00319507 11.00319507 +H 14.23566889 11.77739831 11.77739831 +H 11.95193098 13.68948262 13.68948262 +""", +) + + +entry( + index = 86, + label = "C=C(C)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73546,0.0789348,-8.0271e-05,4.72696e-08,-1.18531e-11,-18956.2,46.1361], Tmin=(298.15,'K'), Tmax=(904.256,'K')), NASAPolynomial(coeffs=[2.44725,0.0471637,-2.75713e-05,8.41872e-09,-1.11257e-12,-20255.2,12.2062], Tmin=(904.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.735,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.74218568582366 [kcal/mol] +Sf298: 78.51406758573424 [cal/(mol-K)] +O 15.47864038 11.33471425 11.33471425 +C 13.17659532 10.78009283 10.78009283 +C 10.69824994 11.32344635 11.32344635 +C 12.11395721 11.83864672 11.83864672 +C 14.58195316 11.22525263 11.22525263 +C 12.4019226 13.13727633 13.13727633 +H 12.95048497 9.91075781 9.91075781 +H 13.14213528 10.44156132 10.44156132 +H 10.48718838 10.74476216 10.74476216 +H 9.97456065 12.13650457 12.13650457 +H 10.53075374 10.64930618 10.64930618 +H 14.7586691 11.45898081 11.45898081 +H 11.61586984 13.86931768 13.86931768 +H 13.41395192 13.52031197 13.52031197 +""", +) + + +entry( + index = 87, + label = "CC(ON)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83368,0.0749357,-9.10917e-05,6.24749e-08,-1.75756e-11,-33787.7,41.9299], Tmin=(298.15,'K'), Tmax=(841.205,'K')), NASAPolynomial(coeffs=[4.53399,0.035142,-2.01249e-05,6.22597e-09,-8.56856e-13,-35195.3,3.00867], Tmin=(841.205,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-282.31,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293009,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.16981586903721 [kcal/mol] +Sf298: 77.28582324641636 [cal/(mol-K)] +O 12.76405061 10.72971124 10.72971124 +O 11.95757981 12.89460971 12.89460971 +N 14.08378979 11.04884562 11.04884562 +C 11.78744743 11.50528395 11.50528395 +C 10.43618838 11.08819799 11.08819799 +H 11.89872554 11.27835988 11.27835988 +H 9.65200235 11.63963988 11.63963988 +H 10.28396688 10.0199559 10.0199559 +H 10.37834888 11.30990909 11.30990909 +H 14.45715706 10.13173768 10.13173768 +H 14.60837071 11.34437139 11.34437139 +H 12.79093949 13.14148101 13.14148101 +""", +) + + +entry( + index = 88, + label = "CCCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97286,0.0737607,-8.10431e-05,5.23653e-08,-1.42823e-11,-24972,43.2608], Tmin=(298.15,'K'), Tmax=(851.551,'K')), NASAPolynomial(coeffs=[3.07418,0.0406566,-2.27271e-05,6.70789e-09,-8.77319e-13,-26172.1,10.3958], Tmin=(851.551,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.187,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.697663667500855 [kcal/mol] +Sf298: 78.38150678419775 [cal/(mol-K)] +O 13.63303346 11.37731568 11.37731568 +O 15.08512591 11.55573112 11.55573112 +C 11.5355062 10.9056996 10.9056996 +C 13.0178193 11.17651537 11.17651537 +C 10.75009029 12.0964195 12.0964195 +H 11.11090384 10.60282067 10.60282067 +H 11.4447022 10.04373555 10.04373555 +H 13.4904386 10.32079729 10.32079729 +H 13.15900123 12.0697185 12.0697185 +H 10.82097767 12.96056183 12.96056183 +H 9.69303678 11.84347549 11.84347549 +H 11.1225647 12.39681202 12.39681202 +H 15.1899434 12.4784299 12.4784299 +""", +) + + +entry( + index = 89, + label = "CC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88167,0.065153,-8.47714e-05,6.18895e-08,-1.84084e-11,-36035.3,38.1619], Tmin=(298.15,'K'), Tmax=(803.938,'K')), NASAPolynomial(coeffs=[4.54114,0.0282215,-1.58653e-05,4.75018e-09,-6.40175e-13,-37228.8,3.97091], Tmin=(803.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.414,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241269,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.82800049338289 [kcal/mol] +Sf298: 75.3270392179324 [cal/(mol-K)] +O 11.93204089 11.7861977 11.7861977 +O 12.44307516 10.09702116 10.09702116 +N 10.52135639 11.58214777 11.58214777 +C 14.22508196 11.36556989 11.36556989 +C 12.8009743 10.97766446 10.97766446 +H 14.29957201 11.96229929 11.96229929 +H 14.60693929 11.9521248 11.9521248 +H 14.82716737 10.46257233 10.46257233 +H 10.53639831 10.71243287 10.71243287 +H 10.11384696 11.34676736 11.34676736 +""", +) + + +entry( + index = 90, + label = "OCN=C", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63863,0.0526782,-6.17262e-05,4.19332e-08,-1.18743e-11,-13100.4,36.5705], Tmin=(298.15,'K'), Tmax=(829.814,'K')), NASAPolynomial(coeffs=[2.71168,0.0268881,-1.51078e-05,4.48086e-09,-5.91074e-13,-13988.4,11.7564], Tmin=(829.814,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.852,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215376,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.87648924082302 [kcal/mol] +Sf298: 69.23790423790508 [cal/(mol-K)] +O 9.96001499 11.72267318 11.72267318 +N 12.28088567 11.51819922 11.51819922 +C 11.07850266 10.84927694 10.84927694 +C 13.38459352 11.23444511 11.23444511 +H 11.23722712 10.40604702 10.40604702 +H 10.82201391 10.05451762 10.05451762 +H 14.29799284 11.7054246 11.7054246 +H 13.47938914 10.52606693 10.52606693 +H 10.18708721 12.49980603 12.49980603 +""", +) + + +entry( + index = 91, + label = "C=CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41229,0.0725994,-7.73601e-05,4.61868e-08,-1.15301e-11,-10422.2,44.5668], Tmin=(298.15,'K'), Tmax=(914.764,'K')), NASAPolynomial(coeffs=[2.89435,0.0406494,-2.49691e-05,8.00468e-09,-1.09509e-12,-11759,9.96754], Tmin=(914.764,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.6578,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.104011528744437 [kcal/mol] +Sf298: 75.54164509006901 [cal/(mol-K)] +O 9.87046407 10.73799339 10.73799339 +C 13.36265475 10.86755935 10.86755935 +C 12.00875001 10.97795654 10.97795654 +C 14.2296409 10.39497888 10.39497888 +C 11.08758561 10.61909057 10.61909057 +C 15.56743283 10.37544517 10.37544517 +H 11.52070842 11.35623904 11.35623904 +H 13.88211441 11.17365045 11.17365045 +H 13.78555368 10.05569985 10.05569985 +H 11.53055023 10.21551809 10.21551809 +H 16.04318766 10.7077409 10.7077409 +H 16.21525048 10.02055807 10.02055807 +""", +) + + +entry( + index = 92, + label = "CC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07984,0.061827,-7.39181e-05,5.03609e-08,-1.42179e-11,-13768.1,38.8114], Tmin=(298.15,'K'), Tmax=(832.64,'K')), NASAPolynomial(coeffs=[3.40321,0.030684,-1.7817e-05,5.44497e-09,-7.32604e-13,-14847.8,8.72145], Tmin=(832.64,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-115.547,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.840283929509685 [kcal/mol] +Sf298: 73.1764017217931 [cal/(mol-K)] +O 11.98667222 13.07553627 13.07553627 +N 14.35650309 11.62056953 11.62056953 +C 10.89422361 11.11654782 11.11654782 +C 12.06371804 11.90076054 11.90076054 +C 13.36608059 11.11719476 11.11719476 +H 11.13552297 10.75392029 10.75392029 +H 10.69687732 10.23093665 10.23093665 +H 10.00785711 11.74493362 11.74493362 +H 13.3694564 10.11556432 10.11556432 +H 15.14713864 10.97080921 10.97080921 +""", +) + + +entry( + index = 93, + label = "ONNN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72439,0.065723,-9.73239e-05,7.38761e-08,-2.20623e-11,7998.95,36.6554], Tmin=(298.15,'K'), Tmax=(810.842,'K')), NASAPolynomial(coeffs=[6.50967,0.0201698,-1.30534e-05,4.58933e-09,-6.99567e-13,6501.48,-5.95732], Tmin=(810.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(65.8893,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189646,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.644132307940342 [kcal/mol] +Sf298: 73.53972050629339 [cal/(mol-K)] +O 13.10079457 11.00395414 11.00395414 +O 10.34943857 9.91276517 9.91276517 +N 12.53130472 11.38867153 11.38867153 +N 11.25194817 11.90943276 11.90943276 +N 10.13981322 11.08491386 11.08491386 +H 13.12015946 12.17656106 12.17656106 +H 11.10466572 12.76078846 12.76078846 +H 13.03892683 10.03713782 10.03713782 +""", +) + + +entry( + index = 94, + label = "OCCNO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.08643,0.0740181,-8.63579e-05,5.66022e-08,-1.52768e-11,-28455.7,43.8476], Tmin=(298.15,'K'), Tmax=(868.292,'K')), NASAPolynomial(coeffs=[4.0581,0.0365006,-2.15492e-05,6.84564e-09,-9.51692e-13,-29870.1,5.70469], Tmin=(868.292,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-238.237,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.742454221758884 [kcal/mol] +Sf298: 78.01569983919487 [cal/(mol-K)] +O 10.88983494 12.85051489 12.85051489 +O 14.12518678 12.31957211 12.31957211 +N 13.3236903 11.20186171 11.20186171 +C 12.12175456 11.05279889 11.05279889 +C 10.85431843 11.48682091 11.48682091 +H 12.01723981 9.99466333 9.99466333 +H 12.25308618 11.62837249 11.62837249 +H 9.99949204 11.41378188 11.41378188 +H 10.67507254 10.81549633 10.81549633 +H 13.93788669 10.41091019 10.41091019 +H 11.56743283 12.9106705 12.9106705 +H 14.20606993 12.90000729 12.90000729 +""", +) + + +entry( + index = 95, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1213,0.0478393,-5.07036e-05,3.07654e-08,-7.95065e-12,-28787.1,8.32379], Tmin=(298.15,'K'), Tmax=(856.203,'K')), NASAPolynomial(coeffs=[1.65094,0.0302154,-1.98265e-05,6.72233e-09,-9.30073e-13,-29433,-9.28927], Tmin=(856.203,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-239.987,'kJ/mol'), Cp0=(0.0050503,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.01660877894298 [kcal/mol] +Sf298: 16.8893447591585 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00344028 1.64049745 12.60028473 +Pt 2.83085048 1.64255561 12.62779168 +Pt 5.63021267 1.64322274 12.62754935 +Pt 1.40587405 4.08010054 12.59719526 +Pt 4.23463837 4.06633229 12.62523793 +Pt 7.06400859 4.08334606 12.59317683 +Pt 2.81837757 6.54208867 12.57758468 +Pt 5.64886773 6.53388304 12.58256398 +Pt 8.48530793 6.53637862 12.58205135 +Pt -0.02718764 -0.01282136 14.91349132 +Pt 2.81005059 -0.0201679 14.89083711 +Pt 5.64562909 -0.00747249 14.91408489 +Pt 1.37606989 2.44462336 14.93020077 +Pt 4.22746705 2.4500744 15.1280316 +Pt 7.04534734 2.44821012 14.9159476 +Pt 2.81445585 4.92160493 14.90026958 +Pt 5.64168825 4.90689208 14.91470312 +Pt 8.46549399 4.90907605 14.91036395 +O 1.65542994 2.55619998 17.40513784 +C 2.89482532 1.93937072 17.8521263 +C 4.157529 2.49070658 17.22017808 +H 2.76640907 0.87687907 17.64062214 +H 2.95675348 2.06973711 18.94261099 +H 4.32028163 3.53496228 17.50124563 +H 5.01302074 1.90073284 17.55996155 +H 1.73054169 3.51867756 17.51081647 +""", +) + + +entry( + index = 96, + label = "CCC(=O)N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64992,0.0707357,-8.2269e-05,5.5415e-08,-1.55298e-11,-34569.9,41.671], Tmin=(298.15,'K'), Tmax=(838.594,'K')), NASAPolynomial(coeffs=[3.64365,0.0359539,-2.00685e-05,5.97778e-09,-7.94994e-13,-35793.4,7.766], Tmin=(838.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-288.772,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00292986,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.85704186061143 [kcal/mol] +Sf298: 77.02730755589049 [cal/(mol-K)] +O 11.84059163 11.38140777 11.38140777 +N 10.63074791 11.86039889 11.86039889 +C 12.91323406 10.98424933 10.98424933 +C 14.22690594 11.6633681 11.6633681 +C 11.76211781 11.42072104 11.42072104 +H 13.0096773 9.90004417 9.90004417 +H 12.68596738 11.1780942 11.1780942 +H 15.05834035 11.28194294 11.28194294 +H 14.16925205 12.74466672 12.74466672 +H 14.43911112 11.47947027 11.47947027 +H 10.56049648 11.9210321 11.9210321 +H 9.85052167 12.15972223 12.15972223 +""", +) + + +entry( + index = 97, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0317229,0.0271174,-4.33208e-05,3.48219e-08,-1.10126e-11,-27619.8,-1.02506], Tmin=(298.15,'K'), Tmax=(759.248,'K')), NASAPolynomial(coeffs=[3.49265,0.00854962,-6.63734e-06,2.61138e-09,-4.06516e-13,-28155,-17.0574], Tmin=(759.248,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-229.044,'kJ/mol'), Cp0=(0.00209848,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.14553591114369 [kcal/mol] +Sf298: 10.407255077171794 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0093231 1.64020964 12.62043324 +Pt 2.85073851 1.63792306 12.61086301 +Pt 5.67059131 1.63951862 12.62341079 +Pt 1.42278912 4.08093268 12.59014761 +Pt 4.26183552 4.07775093 12.61932522 +Pt 7.07808054 4.07702401 12.62348049 +Pt 2.83956443 6.53508667 12.59024454 +Pt 5.66958171 6.52010763 12.61104854 +Pt 8.5007862 6.53450309 12.58985938 +Pt 0.01545477 -0.0094638 14.92263202 +Pt 2.84780971 -0.00946271 14.91829922 +Pt 5.67795761 -0.0334184 14.91133822 +Pt 1.43161886 2.44348556 14.92247969 +Pt 4.22060586 2.42717324 15.05385137 +Pt 7.13390455 2.41988905 15.07957902 +Pt 2.82044341 4.91004894 14.91353275 +Pt 5.67094384 4.93899873 15.05396064 +Pt 8.53059262 4.90722135 14.9112533 +O 5.70709627 3.24328582 17.52128898 +C 5.68790067 3.25435823 16.18199181 +H 4.91987618 3.69570068 17.87612277 +""", +) + + +entry( + index = 98, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96355,0.0459671,-5.34739e-05,3.25756e-08,-8.01521e-12,5536.43,11.4307], Tmin=(298.15,'K'), Tmax=(941.157,'K')), NASAPolynomial(coeffs=[2.72751,0.0217762,-1.49136e-05,5.2577e-09,-7.57744e-13,4465.34,-15.6794], Tmin=(941.157,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.5763,'kJ/mol'), Cp0=(0.323743,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.485765489261725 [kcal/mol] +Sf298: 12.206435183166047 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00429357 1.64346759 12.59384443 +Pt 2.86032619 1.62559458 12.55821531 +Pt 5.69689963 1.65021443 12.63838341 +Pt 1.41449753 4.09521184 12.59147442 +Pt 4.26333827 4.09871544 12.61586798 +Pt 7.0809152 4.0927674 12.64557457 +Pt 2.83281065 6.54418887 12.59522399 +Pt 5.66524004 6.5308969 12.61361931 +Pt 8.50490357 6.51442099 12.63574928 +Pt -0.01112149 0.04278699 14.90811744 +Pt 2.85093363 0.01495097 14.91407393 +Pt 5.67337828 0.01411765 14.93433333 +Pt 1.48701813 2.42464805 14.85414588 +Pt 4.25738421 2.45131548 14.91803688 +Pt 7.10743707 2.48962243 15.08282297 +Pt 2.80612881 4.91392069 14.90970793 +Pt 5.57699154 4.96786614 15.04061242 +Pt 8.50244904 4.89429351 15.0635053 +C 6.89915138 4.26112113 17.49947275 +C 7.89171194 3.66358279 16.64339912 +C 5.79866231 4.89117955 16.99614156 +H 7.04914746 4.20179333 18.5787594 +H 5.04881825 5.3482404 17.63606944 +H 8.71892944 3.18219491 17.1646912 +""", +) + + +entry( + index = 99, + label = "CCC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21952,0.0835724,-9.93939e-05,6.68208e-08,-1.86285e-11,-74072.1,45.2546], Tmin=(298.15,'K'), Tmax=(839.576,'K')), NASAPolynomial(coeffs=[4.5092,0.0419866,-2.5097e-05,7.82604e-09,-1.06184e-12,-75537.8,4.66974], Tmin=(839.576,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-617.373,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -143.81920228298256 [kcal/mol] +Sf298: 83.97858543363105 [cal/(mol-K)] +O 13.7626355 11.99331992 11.99331992 +O 12.81540485 9.87165776 9.87165776 +O 15.55519045 10.50447787 10.50447787 +C 11.36977788 11.81125633 11.81125633 +C 10.7371564 11.82341214 11.82341214 +C 12.68097673 11.06320151 11.06320151 +C 15.10294887 11.61015442 11.61015442 +H 10.71057631 11.28068127 11.28068127 +H 11.51586451 12.828621 12.828621 +H 9.77004137 12.32664801 12.32664801 +H 10.58236564 10.80538545 10.80538545 +H 11.37124483 12.35188881 12.35188881 +H 15.68665958 12.54199952 12.54199952 +""", +) + + +entry( + index = 100, + label = "NNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70202,0.0778547,-7.59737e-05,4.43297e-08,-1.11528e-11,5330.43,45.508], Tmin=(298.15,'K'), Tmax=(900.978,'K')), NASAPolynomial(coeffs=[1.98978,0.0481405,-2.64949e-05,7.71212e-09,-9.90474e-13,4124.81,13.9229], Tmin=(900.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.1923,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370552,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.509249761826615 [kcal/mol] +Sf298: 77.33510337128222 [cal/(mol-K)] +N 13.01155511 11.04345571 11.04345571 +N 14.3335464 11.29897688 11.29897688 +C 12.05525035 12.07755799 12.07755799 +C 10.64123657 11.58522586 11.58522586 +C 12.35850041 13.40945056 13.40945056 +H 12.13888053 12.22722372 12.22722372 +H 9.90483418 12.3198052 12.3198052 +H 10.42581348 10.64334729 10.64334729 +H 10.51537557 11.428309 11.428309 +H 12.23814141 13.31309956 13.31309956 +H 13.38230748 13.72287234 13.72287234 +H 11.67902597 14.18552805 14.18552805 +H 12.67653487 10.13524785 10.13524785 +H 14.99895068 10.861439 10.861439 +H 14.45576844 10.87869137 10.87869137 +""", +) + + +entry( + index = 101, + label = "CN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70936,0.0525428,-6.10047e-05,4.09122e-08,-1.14282e-11,-19077.4,36.5418], Tmin=(298.15,'K'), Tmax=(839.615,'K')), NASAPolynomial(coeffs=[2.66984,0.0269188,-1.52318e-05,4.57209e-09,-6.08984e-13,-19980.8,11.5301], Tmin=(839.615,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.614,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215458,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.79878534070189 [kcal/mol] +Sf298: 68.34752838290483 [cal/(mol-K)] +O 13.82653886 11.25366332 11.25366332 +N 11.79880436 10.38039194 10.38039194 +C 10.9844826 10.93279795 10.93279795 +C 13.05138481 10.5730307 10.5730307 +H 9.95370286 10.61032774 10.61032774 +H 11.30876878 10.58729571 10.58729571 +H 10.99346176 12.03074748 12.03074748 +H 13.68120968 10.17869905 10.17869905 +H 13.2678358 11.60495869 11.60495869 +""", +) + + +entry( + index = 102, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.82248,0.0123216,-1.76129e-05,1.28856e-08,-3.80985e-12,-10378.1,-9.121], Tmin=(298.15,'K'), Tmax=(782.657,'K')), NASAPolynomial(coeffs=[3.1457,0.00555897,-4.65204e-06,1.84565e-09,-2.83439e-13,-10585.2,-15.1805], Tmin=(782.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.9168,'kJ/mol'), Cp0=(1.68641e-06,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.71870181251649 [kcal/mol] +Sf298: 8.461126062813754 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0143811 1.64388716 12.61955961 +Pt 2.84852736 1.64457427 12.61935496 +Pt 5.66444285 1.64550645 12.61558818 +Pt 1.41734477 4.08540926 12.58524307 +Pt 4.25737331 4.08275449 12.61560058 +Pt 7.07156768 4.08279174 12.61537649 +Pt 2.83373059 6.53981483 12.58580511 +Pt 5.66335683 6.52145636 12.6194829 +Pt 8.49354638 6.54041241 12.58509243 +Pt -0.0027633 -0.00147218 14.92571434 +Pt 2.83505855 -0.00167596 14.92421472 +Pt 5.66277241 -0.02731454 14.9041517 +Pt 1.41600356 2.45601821 14.92409253 +Pt 4.18612073 2.41691646 15.02888011 +Pt 7.14017899 2.41645711 15.03019469 +Pt 2.80752826 4.91771743 14.90407662 +Pt 5.66264473 4.97519121 15.03063731 +Pt 8.51719622 4.91749103 14.90388095 +O 5.66294598 3.26900399 17.4490198 +N 5.66266173 3.26932652 16.23569484 +""", +) + + +entry( + index = 103, + label = "N=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {2,D} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.300333,0.0420811,-7.60883e-05,7.06445e-08,-2.55181e-11,23395.4,25.2619], Tmin=(298.15,'K'), Tmax=(685.781,'K')), NASAPolynomial(coeffs=[5.32733,0.00925527,-4.28651e-06,8.418e-10,-7.09108e-14,22623.5,0.234582], Tmin=(685.781,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.9457740667602 [kcal/mol] +Sf298: 66.14501092626341 [cal/(mol-K)] +O 12.54534358 11.40677864 11.40677864 +N 10.69978386 9.79787975 9.79787975 +N 12.68114722 10.32797826 10.32797826 +N 10.1123628 10.75943003 10.75943003 +H 10.76311319 11.55473752 11.55473752 +""", +) + + +entry( + index = 104, + label = "OONN=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72443,0.0663691,-0.000112643,9.43151e-08,-3.05157e-11,981.858,32.2819], Tmin=(298.15,'K'), Tmax=(760.508,'K')), NASAPolynomial(coeffs=[8.34024,0.0134366,-8.24861e-06,2.80905e-09,-4.37423e-13,-549.11,-13.5197], Tmin=(760.508,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.42515,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.152539638344913 [kcal/mol] +Sf298: 75.5255342901107 [cal/(mol-K)] +O 12.99897059 10.3820228 10.3820228 +O 13.74715532 10.02620462 10.02620462 +O 10.58552124 9.90007333 9.90007333 +N 12.11121478 11.32921398 11.32921398 +N 10.84657667 11.06779219 11.06779219 +H 12.46626646 12.26028715 12.26028715 +H 14.6554872 10.0837826 10.0837826 +""", +) + + +entry( + index = 105, + label = "CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.26291,0.0569504,-5.17827e-05,2.96964e-08,-7.65957e-12,-25681.5,39.9969], Tmin=(298.15,'K'), Tmax=(863.293,'K')), NASAPolynomial(coeffs=[0.627349,0.0389245,-2.04608e-05,5.50756e-09,-6.54485e-13,-26353.2,21.8007], Tmin=(863.293,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-214.93,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.740169731209456 [kcal/mol] +Sf298: 72.18857971223866 [cal/(mol-K)] +O 11.82093966 12.19900096 12.19900096 +C 13.11090296 12.11642539 12.11642539 +C 13.95937275 10.93883553 10.93883553 +C 10.9013402 11.20127609 11.20127609 +H 13.60421095 13.05679094 13.05679094 +H 12.99582496 12.08252795 12.08252795 +H 13.54963237 9.97775116 9.97775116 +H 14.96654704 11.02371683 11.02371683 +H 14.03990543 10.93916375 10.93916375 +H 9.93065934 11.46840858 11.46840858 +H 10.82835674 11.17682302 11.17682302 +H 11.17322156 10.20010188 10.20010188 +""", +) + + +entry( + index = 106, + label = "OCCC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01325,0.0683231,-7.22431e-05,4.40242e-08,-1.13124e-11,-17773.9,43.7147], Tmin=(298.15,'K'), Tmax=(892.637,'K')), NASAPolynomial(coeffs=[2.57653,0.0387932,-2.26202e-05,6.9628e-09,-9.32527e-13,-18950.4,12.6714], Tmin=(892.637,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.534,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292911,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.772947323572694 [kcal/mol] +Sf298: 76.2479752038508 [cal/(mol-K)] +O 12.94493778 12.75992288 12.75992288 +N 9.57647024 11.89113998 11.89113998 +C 11.98307393 11.31584902 11.31584902 +C 13.12194662 11.48985374 11.48985374 +C 10.62834791 11.21898991 11.21898991 +H 12.16580709 10.38173507 10.38173507 +H 11.99431012 12.13549197 12.13549197 +H 14.08406843 11.45322201 11.45322201 +H 13.1032382 10.67363698 10.67363698 +H 10.55136014 10.46160293 10.46160293 +H 13.64554679 12.8710768 12.8710768 +H 9.75449668 12.57669505 12.57669505 +""", +) + + +entry( + index = 107, + label = "CCOOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88455,0.0717691,-7.63654e-05,4.8456e-08,-1.3128e-11,-22864.6,43.0762], Tmin=(298.15,'K'), Tmax=(851.017,'K')), NASAPolynomial(coeffs=[2.55071,0.0415214,-2.30501e-05,6.68963e-09,-8.58256e-13,-23959.9,13.0681], Tmin=(851.017,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.646,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0031878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.565478017051674 [kcal/mol] +Sf298: 78.18382775927836 [cal/(mol-K)] +O 12.63750712 12.12164001 12.12164001 +O 11.86342281 10.8517832 10.8517832 +C 13.63324365 11.87682882 11.87682882 +C 14.71744655 10.90157679 10.90157679 +C 10.52144765 11.17106969 11.17106969 +H 13.14578266 11.54589477 11.54589477 +H 14.04337974 12.87881149 12.87881149 +H 15.2396612 11.2732867 11.2732867 +H 14.28948279 9.92644373 9.92644373 +H 15.44532396 10.77424945 10.77424945 +H 10.11246956 11.9516104 11.9516104 +H 9.97354349 10.23807025 10.23807025 +H 10.44641916 11.47686633 11.47686633 +""", +) + + +entry( + index = 108, + label = "NCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06652,0.0546664,-5.84493e-05,3.67782e-08,-9.79652e-12,9295.46,37.9815], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[2.09794,0.0308496,-1.7261e-05,5.12038e-09,-6.71813e-13,8399.57,13.8009], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.0187,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241265,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.589938144218472 [kcal/mol] +Sf298: 68.581971921732 [cal/(mol-K)] +N 14.23878936 10.39697157 10.39697157 +N 12.02930838 11.28961566 11.28961566 +C 12.95576203 10.86288697 10.86288697 +C 10.85768017 10.79928632 10.79928632 +H 12.51943094 10.06967833 10.06967833 +H 13.13443368 11.73689639 11.73689639 +H 14.10685478 9.59353457 9.59353457 +H 14.67618048 11.12042865 11.12042865 +H 10.15399209 11.08705297 11.08705297 +H 10.50105417 10.08479281 10.08479281 +""", +) + + +entry( + index = 109, + label = "CCC(=O)OC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.32402,0.0780518,-8.19307e-05,5.09289e-08,-1.35339e-11,-55970.2,45.9001], Tmin=(298.15,'K'), Tmax=(862.656,'K')), NASAPolynomial(coeffs=[2.62309,0.0458382,-2.59152e-05,7.63836e-09,-9.87783e-13,-57168.8,13.4109], Tmin=(862.656,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-467.129,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344735,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.1473143277028 [kcal/mol] +Sf298: 82.09128580404948 [cal/(mol-K)] +O 14.07539399 11.17920584 11.17920584 +O 13.51611989 10.98012402 10.98012402 +C 11.83103022 10.59474529 10.59474529 +C 11.03122778 11.88695847 11.88695847 +C 15.40908904 11.58921496 11.58921496 +C 13.20889947 10.91449347 10.91449347 +H 11.92344863 10.03400804 10.03400804 +H 11.3224257 9.97344996 9.97344996 +H 10.9157561 12.45488316 12.45488316 +H 11.5293962 12.51925674 12.51925674 +H 10.03625478 11.64450986 11.64450986 +H 15.9509276 11.72815418 11.72815418 +H 15.36716415 12.52040644 12.52040644 +H 15.87842674 10.81745349 10.81745349 +""", +) + + +entry( + index = 110, + label = "NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94598,0.0433916,-5.77472e-05,4.28529e-08,-1.28177e-11,3092.36,31.5169], Tmin=(298.15,'K'), Tmax=(806.407,'K')), NASAPolynomial(coeffs=[3.31803,0.0172809,-9.17895e-06,2.70127e-09,-3.70148e-13,2243.36,7.25367], Tmin=(806.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.1616,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163753,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.9651074490356955 [kcal/mol] +Sf298: 61.90113950995981 [cal/(mol-K)] +N 12.3169115 10.93910971 10.93910971 +N 10.02879078 11.50607593 11.50607593 +C 11.24515621 11.78982209 11.78982209 +H 11.50916932 12.83598226 12.83598226 +H 13.24750949 11.3237135 11.3237135 +H 12.23966138 9.98142032 9.98142032 +H 9.89305562 10.49868992 10.49868992 +""", +) + + +entry( + index = 111, + label = "C=C=C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54127,0.0766441,-0.000115835,9.31976e-08,-2.96851e-11,48720.4,34.2722], Tmin=(298.15,'K'), Tmax=(765.941,'K')), NASAPolynomial(coeffs=[7.49428,0.0242365,-1.32035e-05,3.87099e-09,-5.29979e-13,47183,-11.4678], Tmin=(765.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(404.893,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 100.38218225772896 [kcal/mol] +Sf298: 76.01982260525634 [cal/(mol-K)] +C 17.00345068 10.59607436 10.59607436 +C 10.5350917 10.46044414 10.46044414 +C 15.68328788 10.59511732 10.59511732 +C 11.85546122 10.49246438 10.49246438 +C 14.41406063 10.57592725 10.57592725 +C 13.12420422 10.54273284 10.54273284 +H 17.57377825 11.38018652 11.38018652 +H 17.56434414 9.80927053 9.80927053 +H 9.95578667 11.23537514 11.23537514 +H 9.98340336 9.66337054 9.66337054 +""", +) + + +entry( + index = 112, + label = "CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20327,0.0701909,-7.02259e-05,4.13028e-08,-1.04047e-11,-49597.4,44.0994], Tmin=(298.15,'K'), Tmax=(900.086,'K')), NASAPolynomial(coeffs=[2.00842,0.0425885,-2.42304e-05,7.23828e-09,-9.44065e-13,-50715.8,14.7849], Tmin=(900.086,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-414.26,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318838,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.93505965147014 [kcal/mol] +Sf298: 76.1010727642951 [cal/(mol-K)] +O 12.95890824 10.77133782 10.77133782 +O 15.07174125 11.73532583 11.73532583 +C 12.11435272 11.6655491 11.6655491 +C 10.7162228 11.61167164 11.61167164 +C 14.23880518 10.57919394 10.57919394 +H 12.52160769 12.68158209 12.68158209 +H 12.10777649 11.34977089 11.34977089 +H 10.05883914 12.28621608 12.28621608 +H 10.30729342 10.60175019 10.60175019 +H 10.72521404 11.92182558 11.92182558 +H 14.67485018 9.74898401 9.74898401 +H 14.17378292 10.33489497 10.33489497 +H 15.26241222 11.92584568 11.92584568 +""", +) + + +entry( + index = 113, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.89375,0.0428919,-5.60684e-05,4.1455e-08,-1.24543e-11,17205.2,30.8015], Tmin=(298.15,'K'), Tmax=(800.049,'K')), NASAPolynomial(coeffs=[3.05819,0.0181348,-9.65349e-06,2.77988e-09,-3.69578e-13,16412.8,8.01575], Tmin=(800.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(142.531,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163734,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.021410638129126 [kcal/mol] +Sf298: 60.899925605676074 [cal/(mol-K)] +C 10.46633417 10.68822594 10.68822594 +C 13.07233516 10.64851636 10.64851636 +C 11.76805686 10.65128605 10.65128605 +H 9.96940211 11.36507971 11.36507971 +H 9.83461758 10.0496281 10.0496281 +H 13.62038095 11.30134516 11.30134516 +H 13.65524193 10.00105239 10.00105239 +""", +) + + +entry( + index = 114, + label = "N=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.730439,0.0424552,-7.37493e-05,6.48567e-08,-2.21386e-11,10022.4,26.3329], Tmin=(298.15,'K'), Tmax=(723.731,'K')), NASAPolynomial(coeffs=[5.29737,0.00913748,-4.68979e-06,1.23748e-09,-1.60804e-13,9149.92,-0.798344], Tmin=(723.731,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(83.7843,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112027,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.170635997169846 [kcal/mol] +Sf298: 63.74366466448428 [cal/(mol-K)] +O 14.34296731 10.25169565 10.25169565 +N 10.80462606 10.77763446 10.77763446 +C 11.87377505 10.15184303 10.15184303 +C 13.21146111 10.53676778 10.53676778 +H 9.99122861 10.1580103 10.1580103 +""", +) + + +entry( + index = 115, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.56335,0.0357114,-3.67861e-05,2.01742e-08,-4.52291e-12,-27580.8,13.5583], Tmin=(298.15,'K'), Tmax=(1012.75,'K')), NASAPolynomial(coeffs=[2.57397,0.019364,-1.2564e-05,4.22305e-09,-5.83771e-13,-28418.5,-6.45263], Tmin=(1012.75,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.689,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.15363059872537 [kcal/mol] +Sf298: 27.481898955521967 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0169947 1.63508346 12.6106217 +Pt 2.84007092 1.63547407 12.61481472 +Pt 5.658419 1.63533293 12.61859408 +Pt 1.41102388 4.07878098 12.58947376 +Pt 4.24754776 4.07565458 12.61751492 +Pt 7.06795155 4.07651339 12.6156697 +Pt 2.82704748 6.5326258 12.58975124 +Pt 5.65740476 6.51821064 12.61227762 +Pt 8.48692357 6.53370404 12.58998378 +Pt -0.01072202 -0.01039512 14.91752831 +Pt 2.82157238 -0.01140736 14.92302814 +Pt 5.65314516 -0.03885716 14.91199305 +Pt 1.40643377 2.43973719 14.91813228 +Pt 4.21034585 2.42127802 15.05680357 +Pt 7.09925769 2.42693551 15.05194246 +Pt 2.80027225 4.90407029 14.9114644 +Pt 5.65467072 4.92835414 15.04607623 +Pt 8.50908837 4.90609122 14.91047034 +O 6.72588216 4.0151973 18.2529637 +C 5.6394378 3.28258116 17.69266648 +C 5.65338359 3.26293527 16.17866703 +H 5.73350553 2.25946059 18.06677629 +H 4.666672 3.6798653 18.01737059 +H 6.6736674 4.92702988 17.9266674 + + The two lowest frequencies, 0.0 and 81.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 116, + label = "CC(N=O)C", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42243,0.0687784,-7.8232e-05,5.27602e-08,-1.50094e-11,-3330,40.7243], Tmin=(298.15,'K'), Tmax=(822.624,'K')), NASAPolynomial(coeffs=[3.10766,0.0370232,-2.03233e-05,5.82601e-09,-7.44623e-13,-4404.27,10.496], Tmin=(822.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-28.8866,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292972,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.7540803303654053 [kcal/mol] +Sf298: 76.87403516569847 [cal/(mol-K)] +O 11.49032047 14.19477688 14.19477688 +N 11.53663841 13.1351347 13.1351347 +C 11.7970538 11.93545608 11.93545608 +C 13.12357127 11.3290441 11.3290441 +C 10.61468848 10.98028294 10.98028294 +H 11.86933702 12.28119382 12.28119382 +H 13.33464195 10.42543376 10.42543376 +H 13.94796947 12.02974194 12.02974194 +H 13.07433555 11.0618805 11.0618805 +H 9.68681874 11.42944482 11.42944482 +H 10.7972162 10.06680406 10.06680406 +H 10.49224729 10.7136877 10.7136877 +""", +) + + +entry( + index = 117, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.07603,0.018222,-4.07199e-05,4.56107e-08,-1.89013e-11,8187.4,16.4572], Tmin=(298.15,'K'), Tmax=(700.999,'K')), NASAPolynomial(coeffs=[3.4253,0.00154347,1.97279e-06,-1.65204e-09,3.29782e-13,7938.46,6.53152], Tmin=(700.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.3251,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.962340691954353 [kcal/mol] +Sf298: 52.80920846897487 [cal/(mol-K)] +O 11.87627364 10.01245848 10.01245848 +N 10.84229963 10.65188194 10.65188194 +H 10.01950992 9.96678847 9.96678847 +""", +) + + +entry( + index = 118, + label = "CCC(=O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.79051,0.105661,-0.000114354,7.21888e-08,-1.93026e-11,-51980,51.9768], Tmin=(298.15,'K'), Tmax=(861.42,'K')), NASAPolynomial(coeffs=[4.08592,0.0598006,-3.44972e-05,1.03868e-08,-1.36664e-12,-53681.5,5.802], Tmin=(861.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-434.514,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.14065970690125 [kcal/mol] +Sf298: 91.40360262871862 [cal/(mol-K)] +O 12.9752799 10.87419154 10.87419154 +O 14.7170591 12.53512088 12.53512088 +C 11.98608828 12.11366911 12.11366911 +C 15.69718288 11.06881203 11.06881203 +C 10.59984449 11.82733148 11.82733148 +C 17.07563668 11.40637149 11.40637149 +C 13.12372833 11.52139484 11.52139484 +C 14.56456133 11.78274042 11.78274042 +H 12.08552867 11.74390689 11.74390689 +H 12.1737953 13.19012253 13.19012253 +H 15.61869047 11.30025629 11.30025629 +H 15.48562659 9.9935222 9.9935222 +H 10.49861041 12.22456033 12.22456033 +H 10.40462015 10.75512194 10.75512194 +H 9.83500893 12.28803193 12.28803193 +H 17.28405763 12.47364664 12.47364664 +H 17.14184058 11.1495297 11.1495297 +H 17.84942862 10.85657853 10.85657853 +""", +) + + +entry( + index = 119, + label = "CCC(=O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.59744,0.0808443,-8.64146e-05,5.35418e-08,-1.40214e-11,-51148.6,46.491], Tmin=(298.15,'K'), Tmax=(877.46,'K')), NASAPolynomial(coeffs=[3.07648,0.0458626,-2.66154e-05,8.10922e-09,-1.07731e-12,-52495.4,10.4718], Tmin=(877.46,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-427.208,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.55022757861052 [kcal/mol] +Sf298: 81.47192612571747 [cal/(mol-K)] +O 15.76363571 11.73390922 11.73390922 +O 13.37142081 12.88915346 12.88915346 +C 12.02618852 10.91139464 10.91139464 +C 14.63443447 10.90509828 10.90509828 +C 10.78108351 11.79406507 11.79406507 +C 13.32660776 11.68107067 11.68107067 +H 12.09427312 10.25117093 10.25117093 +H 11.97931914 10.23707257 10.23707257 +H 14.64323807 10.08892633 10.08892633 +H 14.65542567 10.43399875 10.43399875 +H 10.70860581 12.43186651 12.43186651 +H 10.80899594 12.4442381 12.4442381 +H 9.8822 11.17828091 11.17828091 +H 15.41056111 12.63190212 12.63190212 +""", +) + + +entry( + index = 120, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.14961,0.025561,-2.37396e-05,1.37835e-08,-3.57042e-12,-3309.4,8.23439], Tmin=(298.15,'K'), Tmax=(833.872,'K')), NASAPolynomial(coeffs=[1.36588,0.0182912,-1.0662e-05,3.3278e-09,-4.35669e-13,-3562.14,1.19837], Tmin=(833.872,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.8773,'kJ/mol'), Cp0=(8.3162,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.775136457579695 [kcal/mol] +Sf298: 27.939520636653427 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00554991 1.6342025 12.5832468 +Pt 2.83128963 1.63135204 12.58628255 +Pt 5.66529889 1.63123058 12.59960238 +Pt 1.41830511 4.08146913 12.58526919 +Pt 4.26112318 4.08961556 12.63166779 +Pt 7.07091313 4.08971207 12.62600104 +Pt 2.83245691 6.53653418 12.596768 +Pt 5.66597661 6.51755685 12.63669899 +Pt 8.49686173 6.53692921 12.60011378 +Pt -0.00532721 0.01653033 14.91310525 +Pt 2.8480804 0.01454407 14.92677146 +Pt 5.66936218 -0.00446343 14.93277431 +Pt 1.42233868 2.44831593 14.92892499 +Pt 4.24052722 2.42730237 14.92182039 +Pt 7.09537484 2.42984689 14.91999891 +Pt 2.81627654 4.89981133 14.91993433 +Pt 5.67240593 4.89501893 15.03306534 +Pt 8.52171312 4.89999259 14.92129089 +N 5.70754351 4.80747066 17.18480259 +N 4.86216994 5.67932569 17.9812152 +H 6.67029835 4.9700182 17.47806811 +H 5.4756794 3.84835051 17.44181194 +H 3.90937082 5.50656522 17.65353705 +H 5.0766059 6.62850285 17.66848829 + + The two lowest frequencies, 0.0 and 65.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 121, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.00918281,0.0299459,-1.60775e-05,2.10791e-09,8.19404e-13,-23375.8,8.1976], Tmin=(298.15,'K'), Tmax=(899.698,'K')), NASAPolynomial(coeffs=[0.315832,0.030085,-1.88144e-05,5.99207e-09,-7.75658e-13,-23491.8,6.41266], Tmin=(899.698,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.67,'kJ/mol'), Cp0=(8.31552,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.07757738069355 [kcal/mol] +Sf298: 32.74940699647677 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01700783 1.6466216 12.58017089 +Pt 2.81151753 1.64653511 12.58004927 +Pt 5.6443323 1.64547346 12.58940345 +Pt 1.39469081 4.09475735 12.57890838 +Pt 4.23937849 4.1029948 12.62291856 +Pt 7.04441934 4.10493866 12.62529107 +Pt 2.81407725 6.54901111 12.58989265 +Pt 5.64467859 6.53416131 12.62880788 +Pt 8.47541946 6.5502069 12.58780328 +Pt -0.04813547 0.04355846 14.90415464 +Pt 2.80347782 0.04220354 14.9051214 +Pt 5.62496418 0.02345644 14.91660432 +Pt 1.37668735 2.4759929 14.91795866 +Pt 4.19839433 2.45897867 14.90459492 +Pt 7.04899829 2.46138247 14.90516043 +Pt 2.77240481 4.92594707 14.89837275 +Pt 5.63128935 4.93228933 15.03160063 +Pt 8.47451164 4.92848738 14.901812 +O 5.39628014 5.00553214 17.02306946 +C 6.46594873 4.63517989 17.88157219 +C 5.97030332 4.81405165 19.31629315 +H 6.76263597 3.58933533 17.70583021 +H 7.34832661 5.26902997 17.70123116 +H 5.66440368 5.84760915 19.48783752 +H 5.12042561 4.15786389 19.51173808 +H 6.77639351 4.56445773 20.01046645 + + The two lowest frequencies, 0.0 and 45.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 122, + label = "CC(=C)NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10194,0.078327,-9.4527e-05,6.34411e-08,-1.74785e-11,5115.61,43.4399], Tmin=(298.15,'K'), Tmax=(852.821,'K')), NASAPolynomial(coeffs=[4.61246,0.0374583,-2.26528e-05,7.262e-09,-1.01183e-12,3629.08,2.78437], Tmin=(852.821,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.9998,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.223130059188453 [kcal/mol] +Sf298: 78.97200589375967 [cal/(mol-K)] +O 15.27932926 11.01343572 11.01343572 +N 13.16998018 11.15134808 11.15134808 +N 14.38332533 11.74697123 11.74697123 +C 10.80759541 10.85416458 10.85416458 +C 11.98906474 11.78422137 11.78422137 +C 11.94040605 13.07002999 13.07002999 +H 9.92294308 11.37931873 11.37931873 +H 10.99198539 10.00170362 10.00170362 +H 10.59514774 10.45971647 10.45971647 +H 13.14619706 10.18484429 10.18484429 +H 11.00455773 13.48678095 13.48678095 +H 12.80768157 13.71231524 13.71231524 +""", +) + + +entry( + index = 123, + label = "[O-]N=[NH+]C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11173,0.0507739,-6.69612e-05,4.99689e-08,-1.52066e-11,423.687,34.4471], Tmin=(298.15,'K'), Tmax=(788.201,'K')), NASAPolynomial(coeffs=[3.58532,0.0218643,-1.19483e-05,3.44193e-09,-4.50332e-13,-474.463,8.31761], Tmin=(788.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.01434,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0018962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.079259601206977 [kcal/mol] +Sf298: 69.52157767729558 [cal/(mol-K)] +O 13.36376598 12.74110706 12.74110706 +N 12.08812169 11.06167001 11.06167001 +N 13.32055761 11.52579549 11.52579549 +C 10.88696026 11.88802683 11.88802683 +H 10.71631483 12.35030667 12.35030667 +H 10.99227384 12.68518115 12.68518115 +H 10.04698319 11.24816823 11.24816823 +H 12.06174084 10.06938133 10.06938133 +""", +) + + +entry( + index = 124, + label = "CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5786,0.0605347,-5.83943e-05,3.41497e-08,-8.69396e-12,-30019,41.1197], Tmin=(298.15,'K'), Tmax=(887.518,'K')), NASAPolynomial(coeffs=[1.35234,0.0383125,-2.08385e-05,5.94096e-09,-7.48448e-13,-30894.3,17.9189], Tmin=(887.518,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.176,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029304,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.32973479645972 [kcal/mol] +Sf298: 72.45885814721571 [cal/(mol-K)] +O 13.55675701 12.09333149 12.09333149 +C 11.7511967 10.75054051 10.75054051 +C 13.0720015 11.42908533 11.42908533 +C 10.62802128 11.73121979 11.73121979 +H 11.92147887 10.06520769 10.06520769 +H 11.46263224 10.13434983 10.13434983 +H 12.92610194 12.15894233 12.15894233 +H 13.80222828 10.68267412 10.68267412 +H 10.89676135 12.338802 12.338802 +H 9.70428765 11.1978378 11.1978378 +H 10.42210222 12.40555004 12.40555004 +H 14.37074591 12.56041981 12.56041981 +""", +) + + +entry( + index = 125, + label = "CNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45358,0.0447852,-4.07218e-05,2.43503e-08,-6.62895e-12,-1063.05,35.0355], Tmin=(298.15,'K'), Tmax=(827.605,'K')), NASAPolynomial(coeffs=[0.455111,0.0307251,-1.52349e-05,3.81705e-09,-4.25516e-13,-1544.44,21.5535], Tmin=(827.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.83951,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.23844093448261947 [kcal/mol] +Sf298: 65.1740688737412 [cal/(mol-K)] +N 11.91933546 10.70703246 10.70703246 +C 10.89367349 11.48949346 11.48949346 +C 13.24314801 10.8438009 10.8438009 +H 9.93611042 11.36401673 11.36401673 +H 10.78227616 11.1141273 11.1141273 +H 11.11749022 12.56885404 12.56885404 +H 13.59163892 11.88760856 11.88760856 +H 13.22353381 10.41541337 10.41541337 +H 13.9711188 10.28442113 10.28442113 +H 11.96246295 10.99048972 10.99048972 +""", +) + + +entry( + index = 126, + label = "1Ou0p2c0{3,S}{10,S}{11,vdW}2Ou0p2c0{3,S}{4,S}3Cu0p0c0{1,S}{2,S}{5,S}{6,S}4Cu0p0c0{2,S}{7,S}{8,S}{9,S}5Hu0p0c0{3,S}6Hu0p0c0{3,S}7Hu0p0c0{4,S}8Hu0p0c0{4,S}9Hu0p0c0{4,S}10Hu0p0c0{1,S}11Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,vdW} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.49678,0.0337641,-1.53254e-05,-4.59879e-10,1.82287e-12,-53642.3,4.27871], Tmin=(298.15,'K'), Tmax=(896.805,'K')), NASAPolynomial(coeffs=[1.33824,0.0362729,-2.25352e-05,7.13994e-09,-9.20206e-13,-53686.3,4.62236], Tmin=(896.805,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-445.348,'kJ/mol'), Cp0=(8.65003,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.0014387374256 [kcal/mol] +Sf298: 44.08969845286352 [cal/(mol-K)] +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00306907 1.63395585 12.60141935 +Pt 2.83219519 1.62994606 12.59053435 +Pt 5.66769826 1.63500037 12.60481475 +Pt 1.41565157 4.08499546 12.59692153 +Pt 4.24558226 4.08463935 12.59740526 +Pt 7.07769033 4.07873277 12.60538542 +Pt 2.83042054 6.53528944 12.59764254 +Pt 5.66409911 6.53661863 12.59180652 +Pt 8.49190736 6.53725754 12.59262578 +Pt 0.00283587 -0.01340744 14.91452239 +Pt 2.83019141 -0.00486604 14.92350196 +Pt 5.65665026 -0.01392653 14.91893031 +Pt 1.42556189 2.44942867 14.91383274 +Pt 4.23665864 2.44698143 14.91711257 +Pt 7.07420756 2.4420333 14.9402984 +Pt 2.82989239 4.89849659 14.92702131 +Pt 5.65624449 4.90561315 14.91795186 +Pt 8.49816659 4.9053144 14.91934602 +O 6.79030932 3.14919567 19.67033826 +O 7.33293576 2.39252732 17.58167631 +C 6.29911988 2.98278085 18.35613005 +C 5.89763454 3.90048239 20.50084573 +H 5.99369399 3.95616698 17.93787586 +H 5.45729945 2.27915928 18.31724662 +H 6.39092727 4.00893953 21.46451285 +H 4.94421693 3.3758836 20.63718279 +H 5.7004356 4.892941 20.07542446 +H 8.1124899 2.97049744 17.6386179 + + The two lowest frequencies, 0.0 and 36.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 127, + label = "[O-]N=[NH+]CO", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18446,0.0628525,-8.07945e-05,5.59498e-08,-1.56474e-11,-20092.3,38.9805], Tmin=(298.15,'K'), Tmax=(848.075,'K')), NASAPolynomial(coeffs=[4.48879,0.0266608,-1.67811e-05,5.62881e-09,-8.13366e-13,-21393.8,3.22597], Tmin=(848.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.182,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215425,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.47923795009075 [kcal/mol] +Sf298: 72.4209607514342 [cal/(mol-K)] +O 10.19596322 12.56163134 12.56163134 +O 12.95026809 12.86894326 12.86894326 +N 12.05636464 11.08465603 11.08465603 +N 13.16240324 11.8234965 11.8234965 +C 10.71349707 11.49530797 11.49530797 +H 10.76259317 11.75670651 11.75670651 +H 10.05421106 10.64238044 10.64238044 +H 12.21463402 10.29793902 10.29793902 +H 10.67935382 13.36130929 13.36130929 +""", +) + + +entry( + index = 128, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51216,0.0407332,-3.47104e-05,1.66775e-08,-3.47676e-12,-12366.4,9.54733], Tmin=(298.15,'K'), Tmax=(991.058,'K')), NASAPolynomial(coeffs=[0.0944908,0.0302124,-1.87868e-05,5.96584e-09,-7.74659e-13,-12883.1,-3.00483], Tmin=(991.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.007,'kJ/mol'), Cp0=(5.83802e-05,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.014535951280987 [kcal/mol] +Sf298: 11.86928602703273 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0242518 1.63742571 12.61256809 +Pt 2.83160823 1.63764289 12.61257064 +Pt 5.65120884 1.63719887 12.61782904 +Pt 1.40285081 4.08201117 12.59116127 +Pt 4.23995004 4.07973686 12.61978414 +Pt 7.059054 4.08073048 12.61920843 +Pt 2.81986492 6.535965 12.59122355 +Pt 5.64983773 6.51849569 12.61512308 +Pt 8.48056626 6.53571711 12.59220757 +Pt -0.02446599 -0.00740758 14.92276872 +Pt 2.80596459 -0.00810875 14.92195402 +Pt 5.63931156 -0.03447753 14.91547528 +Pt 1.39395321 2.4447177 14.9201674 +Pt 4.20053154 2.42607798 15.04920869 +Pt 7.08268569 2.4341714 15.05085298 +Pt 2.78173122 4.91100665 14.91239137 +Pt 5.63369604 4.92561212 15.06531927 +Pt 8.49222801 4.91093016 14.91567665 +C 5.66307004 3.21971266 17.69741509 +C 4.33513796 3.61097306 18.37039594 +C 5.64005006 3.25562562 16.19529749 +H 5.94308655 2.20219028 17.99860978 +H 6.46963094 3.88261934 18.03319212 +H 4.46347186 3.60351004 19.45477465 +H 3.54418891 2.90500068 18.10909899 +H 4.02000599 4.61004102 18.06307301 +""", +) + + +entry( + index = 129, + label = "C=C=CC=C=C", + molecule = """ +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19923,0.0799851,-9.80235e-05,6.62084e-08,-1.82558e-11,36223.7,43.0557], Tmin=(298.15,'K'), Tmax=(854.898,'K')), NASAPolynomial(coeffs=[4.99782,0.0369498,-2.25085e-05,7.31603e-09,-1.03259e-12,34651.3,0.127746], Tmin=(854.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(299.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 75.07874745562171 [kcal/mol] +Sf298: 77.82592893132663 [cal/(mol-K)] +C 12.30341627 13.03671826 13.03671826 +C 13.77316091 12.99723728 12.99723728 +C 10.66903063 11.00641728 11.00641728 +C 15.26567804 10.84735709 10.84735709 +C 11.49153783 12.0093638 12.0093638 +C 14.52580245 11.91986693 11.91986693 +H 11.85911479 14.02361877 14.02361877 +H 14.2677882 13.96523842 13.96523842 +H 10.31809765 10.68840081 10.68840081 +H 10.29603663 10.45536422 10.45536422 +H 15.57173708 10.41041517 10.41041517 +H 15.60639821 10.35211404 10.35211404 +""", +) + + +entry( + index = 130, + label = "O=NNC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.21303,0.0678845,-0.000105083,8.37314e-08,-2.62673e-11,-3239.04,35.6144], Tmin=(298.15,'K'), Tmax=(775.426,'K')), NASAPolynomial(coeffs=[7.06782,0.0200122,-1.24826e-05,4.12347e-09,-6.02781e-13,-4678.43,-6.80033], Tmin=(775.426,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.0598,'kJ/mol'), Cp0=(0.000344717,'J/(mol*K)'), CpInf=(0.00189565,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.295847047084425 [kcal/mol] +Sf298: 78.01189030458036 [cal/(mol-K)] +O 9.75231318 13.38856312 13.38856312 +O 14.38711075 12.16122562 12.16122562 +N 11.04748809 11.65760943 11.65760943 +N 10.86839538 12.94487876 12.94487876 +C 12.31446534 11.03890889 11.03890889 +C 13.40592709 11.64688935 11.64688935 +H 10.25853007 11.21428258 11.21428258 +H 12.42762146 10.09976855 10.09976855 +""", +) + + +entry( + index = 131, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66765,0.0637471,-6.81505e-05,4.18833e-08,-1.08586e-11,-15471.4,41.3402], Tmin=(298.15,'K'), Tmax=(884.392,'K')), NASAPolynomial(coeffs=[2.44021,0.0361261,-2.13099e-05,6.5795e-09,-8.80405e-13,-16551.9,12.6227], Tmin=(884.392,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.202,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.332746608756395 [kcal/mol] +Sf298: 73.05743059476313 [cal/(mol-K)] +O 14.48787474 12.42525633 12.42525633 +C 12.90999981 10.89140099 10.89140099 +C 11.81904598 11.91211302 11.91211302 +C 14.24746635 11.33035228 11.33035228 +C 10.64993116 11.71025624 11.71025624 +H 12.62917687 9.95120013 9.95120013 +H 13.11517452 10.61615328 10.61615328 +H 12.03182921 12.87750277 12.87750277 +H 15.03777586 10.54696778 10.54696778 +H 10.40529937 10.76221282 10.76221282 +H 9.89462346 12.48477606 12.48477606 +""", +) + + +entry( + index = 132, + label = "C=C(O)C=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.03239,0.0854758,-9.47579e-05,5.9013e-08,-1.52434e-11,-18152.4,46.6944], Tmin=(298.15,'K'), Tmax=(896.089,'K')), NASAPolynomial(coeffs=[4.02139,0.0450609,-2.71052e-05,8.68088e-09,-1.20113e-12,-19774.9,4.00857], Tmin=(896.089,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.124,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344731,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.95465671206016 [kcal/mol] +Sf298: 79.04971343800487 [cal/(mol-K)] +O 11.67176533 11.1277649 11.1277649 +C 15.72940315 11.02971839 11.02971839 +C 14.30274237 11.08226155 11.08226155 +C 11.88901273 11.59532786 11.59532786 +C 13.28459427 11.53872748 11.53872748 +C 10.90056655 12.06348304 12.06348304 +H 15.84888858 11.37682334 11.37682334 +H 16.12383153 10.00997414 10.00997414 +H 16.36530409 11.64555837 11.64555837 +H 14.0963449 10.7228509 10.7228509 +H 13.47566201 11.90088861 11.90088861 +H 11.12379298 12.42135616 12.42135616 +H 9.87028381 12.10174747 12.10174747 +H 10.73087939 11.20882776 11.20882776 +""", +) + + +entry( + index = 133, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.71638,0.0524744,-4.83361e-05,2.46199e-08,-5.28449e-12,-7944.19,15.4753], Tmin=(298.15,'K'), Tmax=(1023.34,'K')), NASAPolynomial(coeffs=[1.14944,0.0334461,-2.04316e-05,6.43263e-09,-8.39295e-13,-8939.6,-8.10949], Tmin=(1023.34,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.0314,'kJ/mol'), Cp0=(0.0761109,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.113203802228545 [kcal/mol] +Sf298: 15.89885477589317 [cal/(mol-K)] +45 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02134348 1.63957779 12.61941264 +Pt 2.82486177 1.62808218 12.57609623 +Pt 5.67437547 1.63971581 12.62199721 +Pt 1.41282804 4.08088047 12.58210338 +Pt 4.2592934 4.08994151 12.62180958 +Pt 7.05962291 4.07325683 12.64678774 +Pt 2.82824109 6.53426005 12.59086705 +Pt 5.65895098 6.51240445 12.62063273 +Pt 8.48938471 6.53553671 12.58224805 +Pt -0.01046019 -0.01267137 14.90731297 +Pt 2.81733902 -0.00912799 14.91098355 +Pt 5.64744313 -0.01540875 14.9080446 +Pt 1.4068038 2.43595803 14.90912551 +Pt 4.22068616 2.43038296 14.89277503 +Pt 7.06838236 2.43655083 15.11924983 +Pt 2.81539159 4.89035975 14.90783599 +Pt 5.64859683 4.89062824 15.12272556 +Pt 8.48725023 4.8952012 14.88851141 +C 6.87395815 3.9566937 17.73423937 +C 5.67433642 4.73560252 17.21839712 +C 6.98130336 2.53052628 17.21618869 +H 6.7785476 3.89882466 18.83578579 +H 7.80286038 4.50677714 17.54368979 +H 4.7328149 4.23951865 17.46791908 +H 5.65621602 5.76333643 17.58648153 +H 6.10177068 1.93696269 17.47964306 +H 7.88290559 2.02659535 17.56934863 +""", +) + + +entry( + index = 134, + label = "[O-]N=[NH+]N=C", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50883,0.0598261,-8.36168e-05,6.22228e-08,-1.85312e-11,21734.8,35.8659], Tmin=(298.15,'K'), Tmax=(806.445,'K')), NASAPolynomial(coeffs=[5.05251,0.0223218,-1.38589e-05,4.55623e-09,-6.54551e-13,20515.2,1.01331], Tmin=(806.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(180.111,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.74536537568777 [kcal/mol] +Sf298: 71.93809944066844 [cal/(mol-K)] +O 14.52486288 10.49602549 10.49602549 +N 12.83721315 10.97899306 10.97899306 +N 11.89117667 10.44771202 10.44771202 +N 14.195019 11.00524317 11.00524317 +C 10.67500161 10.51809188 10.51809188 +H 12.60877169 11.42399351 11.42399351 +H 10.36534012 10.97047166 10.97047166 +H 9.91526249 10.09834631 10.09834631 +""", +) + + +entry( + index = 135, + label = "CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0304,0.0663677,-6.17887e-05,3.44882e-08,-8.44201e-12,-27053.1,43.889], Tmin=(298.15,'K'), Tmax=(907.739,'K')), NASAPolynomial(coeffs=[1.09734,0.0437723,-2.44513e-05,7.06691e-09,-8.90026e-13,-27984,19.647], Tmin=(907.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.774,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318815,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.2467280824004 [kcal/mol] +Sf298: 76.00885980087698 [cal/(mol-K)] +O 14.60366374 12.1625373 12.1625373 +C 11.76731401 10.89586787 10.89586787 +C 12.98907806 11.00278445 11.00278445 +C 10.80931372 12.08714153 12.08714153 +C 13.88858756 12.16161502 12.16161502 +H 12.13427527 10.7912478 10.7912478 +H 11.23243747 9.97276181 9.97276181 +H 13.57980812 10.08545438 10.08545438 +H 12.65951705 11.12114024 11.12114024 +H 11.30027595 13.02437428 13.02437428 +H 10.4228425 12.19947125 12.19947125 +H 9.95743972 11.95350841 11.95350841 +H 13.85965063 13.0532149 13.0532149 +""", +) + + +entry( + index = 136, + label = "[O-]N=[NH+]OC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.68427,0.0634468,-8.63786e-05,6.40724e-08,-1.91598e-11,-1239.9,37.2687], Tmin=(298.15,'K'), Tmax=(802.221,'K')), NASAPolynomial(coeffs=[4.98248,0.0252214,-1.49085e-05,4.68228e-09,-6.52772e-13,-2470.05,1.97023], Tmin=(802.221,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.974,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.002155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.26372305839226795 [kcal/mol] +Sf298: 74.67008813120536 [cal/(mol-K)] +O 11.80387208 12.09805029 12.09805029 +O 13.69779055 10.38167944 10.38167944 +N 12.23748239 11.95446987 11.95446987 +N 13.32296306 11.20677209 11.20677209 +C 10.83351372 11.07269344 11.07269344 +H 9.98250008 11.11167059 11.11167059 +H 11.29596068 10.08626741 10.08626741 +H 10.51753597 11.3309287 11.3309287 +H 12.19297796 12.83554538 12.83554538 +""", +) + + +entry( + index = 137, + label = "C#CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53182,0.0432022,-6.13654e-05,4.95209e-08,-1.60538e-11,18748.9,28.9631], Tmin=(298.15,'K'), Tmax=(753.843,'K')), NASAPolynomial(coeffs=[3.59057,0.0160218,-7.28091e-06,1.69026e-09,-1.9134e-13,17976.6,5.69807], Tmin=(753.843,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(155.683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163741,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.266028465946235 [kcal/mol] +Sf298: 61.18786063793756 [cal/(mol-K)] +C 10.49614854 10.77236357 10.77236357 +C 11.9357804 10.55903067 10.55903067 +C 13.1251992 10.35937793 10.35937793 +H 10.07664372 10.7163024 10.7163024 +H 10.00029183 10.01692643 10.01692643 +H 10.25147544 11.75395474 11.75395474 +H 14.17440797 10.19869942 10.19869942 +""", +) + + +entry( + index = 138, + label = "OON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42732,0.0515122,-8.47553e-05,7.04078e-08,-2.27514e-11,5944.55,30.0383], Tmin=(298.15,'K'), Tmax=(760.093,'K')), NASAPolynomial(coeffs=[6.05451,0.0121385,-7.05247e-06,2.25486e-09,-3.35063e-13,4807.19,-4.00475], Tmin=(760.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(49.5474,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137899,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.281914194063082 [kcal/mol] +Sf298: 67.70466976136746 [cal/(mol-K)] +O 12.34722756 10.28563915 10.28563915 +O 12.73372955 11.37624714 11.37624714 +N 10.80504027 9.90378279 9.90378279 +N 10.27319694 10.57724614 10.57724614 +H 13.26983864 10.9153303 10.9153303 +H 10.90842802 11.30193411 11.30193411 +""", +) + + +entry( + index = 139, + label = "COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.46947,0.0453995,-6.5269e-05,5.29829e-08,-1.73401e-11,-5992.04,31.0623], Tmin=(298.15,'K'), Tmax=(743.95,'K')), NASAPolynomial(coeffs=[3.76596,0.0172488,-8.50687e-06,2.11483e-09,-2.45323e-13,-6770.98,7.35318], Tmin=(743.95,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.9225,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163723,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.724506147381103 [kcal/mol] +Sf298: 67.07762227445485 [cal/(mol-K)] +O 12.03440636 9.91375194 9.91375194 +N 14.25174657 10.9817918 10.9817918 +C 10.8682554 10.81590933 10.81590933 +C 13.18869565 10.49938664 10.49938664 +H 10.83256929 11.3797488 11.3797488 +H 10.9432703 11.47935277 11.47935277 +H 10.01255762 10.15405482 10.15405482 +""", +) + + +entry( + index = 140, + label = "COCOOCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.92275,0.0937698,-0.000108849,7.18954e-08,-1.97475e-11,-60312.2,48.5583], Tmin=(298.15,'K'), Tmax=(849.997,'K')), NASAPolynomial(coeffs=[4.76375,0.048187,-2.84104e-05,8.80706e-09,-1.19238e-12,-61958.9,3.40062], Tmin=(849.997,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.321,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.13898072681818 [kcal/mol] +Sf298: 87.8712328393526 [cal/(mol-K)] +O 11.69990271 11.64219505 11.64219505 +O 13.72531138 10.88506089 10.88506089 +O 14.96020848 11.36422573 11.36422573 +O 17.22286009 11.39461199 11.39461199 +C 12.93055511 12.07784676 12.07784676 +C 16.03898398 11.00785662 11.00785662 +C 10.84633861 11.07089149 11.07089149 +H 13.39289092 12.6795284 12.6795284 +H 12.85510653 12.64133867 12.64133867 +H 15.96518975 11.58138923 11.58138923 +H 15.98589859 9.93133606 9.93133606 +H 11.28874686 10.16870595 10.16870595 +H 10.65711355 11.80025992 11.80025992 +H 9.91243898 10.8238386 10.8238386 +H 17.36984122 10.81427753 10.81427753 +""", +) + + +entry( + index = 141, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.286262,0.0353826,-2.07305e-05,3.95695e-09,5.49281e-13,-41249.6,-1.77191], Tmin=(298.15,'K'), Tmax=(919.689,'K')), NASAPolynomial(coeffs=[1.03083,0.0341007,-2.18306e-05,7.0674e-09,-9.24985e-13,-41469.3,-5.75151], Tmin=(919.689,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-342.46,'kJ/mol'), Cp0=(0.00100233,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.02731668424217 [kcal/mol] +Sf298: 18.915210054903195 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00525193 1.67541517 12.66156626 +Pt 2.83439305 1.6405104 12.56387915 +Pt 5.69825979 1.66239511 12.58706818 +Pt 1.46173285 4.102532 12.57749094 +Pt 4.28349346 4.1085929 12.58589249 +Pt 7.114385 4.11438745 12.58682712 +Pt 2.86727825 6.56331986 12.59515773 +Pt 5.6854502 6.52606083 12.65979089 +Pt 8.52654653 6.57565552 12.57737379 +Pt 0.08610506 0.06514205 14.95072556 +Pt 2.93022207 0.07615717 14.93873464 +Pt 5.75984992 0.06811627 14.9138251 +Pt 1.52643457 2.51674063 14.94362584 +Pt 4.2657506 2.46773272 14.83825613 +Pt 7.23737755 2.51217191 14.97263054 +Pt 2.92972692 4.96628174 14.91537924 +Pt 5.7751286 5.02982322 14.95663939 +Pt 8.64717784 5.00143581 14.85389065 +O 6.22225394 5.07292637 18.42473838 +O 6.2569685 3.6640144 16.57090443 +C 7.00100092 4.18123094 17.69692245 +C 5.11352691 4.4616512 19.11851494 +H 7.28864153 3.29778554 18.28783923 +H 7.8880613 4.73091834 17.36268731 +H 4.66871534 5.25268394 19.7238808 +H 5.48080996 3.6568189 19.76987562 +H 4.37926256 4.06741219 18.41147476 +""", +) + + +entry( + index = 142, + label = "NNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50096,0.0525509,-6.88044e-05,4.94016e-08,-1.43129e-11,33034.5,35.1915], Tmin=(298.15,'K'), Tmax=(825.907,'K')), NASAPolynomial(coeffs=[3.89879,0.0215583,-1.25207e-05,3.97334e-09,-5.62962e-13,31977.3,5.53999], Tmin=(825.907,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(273.87,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189607,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 67.77625203725768 [kcal/mol] +Sf298: 67.47755416050096 [cal/(mol-K)] +N 11.84944732 10.75641654 10.75641654 +N 10.97373857 11.79374052 11.79374052 +N 13.16817405 10.9516832 10.9516832 +N 13.49505353 12.16994602 12.16994602 +H 11.68203949 9.86949137 9.86949137 +H 11.54063684 12.47967447 12.47967447 +H 10.66668659 12.27692181 12.27692181 +H 14.49734012 12.1520305 12.1520305 +""", +) + + +entry( + index = 143, + label = "C=NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94217,0.0461218,-6.12134e-05,4.51775e-08,-1.35624e-11,34382.1,32.7484], Tmin=(298.15,'K'), Tmax=(796.732,'K')), NASAPolynomial(coeffs=[3.33377,0.0196318,-1.1337e-05,3.44007e-09,-4.6491e-13,33541.4,8.49429], Tmin=(796.732,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(285.388,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 70.33502073451275 [kcal/mol] +Sf298: 65.74020864292208 [cal/(mol-K)] +N 11.88728477 11.37785555 11.37785555 +N 12.38257297 10.01509563 10.01509563 +N 13.61528724 9.93213631 9.93213631 +C 10.6111708 11.39672863 11.39672863 +H 10.02093991 10.50742319 10.50742319 +H 10.10501204 12.3400757 12.3400757 +H 14.0326162 10.85820222 10.85820222 +""", +) + + +entry( + index = 144, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87694,0.0775885,-9.50638e-05,6.53563e-08,-1.84517e-11,-10942.6,41.9443], Tmin=(298.15,'K'), Tmax=(836.414,'K')), NASAPolynomial(coeffs=[4.69882,0.0365729,-2.1501e-05,6.71764e-09,-9.23377e-13,-12377,2.10385], Tmin=(836.414,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-92.3322,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292973,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.622491481360044 [kcal/mol] +Sf298: 78.09221722800824 [cal/(mol-K)] +O 14.73982946 13.95134082 13.95134082 +C 11.10530607 13.38864859 13.38864859 +C 11.7651931 12.02821977 12.02821977 +C 13.21368748 11.97652117 11.97652117 +C 11.04105122 10.8942483 10.8942483 +C 14.01548263 13.02917232 13.02917232 +H 10.64077551 13.4942004 13.4942004 +H 11.80895259 14.21378015 14.21378015 +H 10.32290727 13.51462935 13.51462935 +H 13.7128629 11.02197751 11.02197751 +H 9.96699548 10.9265073 10.9265073 +H 11.49954114 9.91846428 9.91846428 +""", +) + + +entry( + index = 145, + label = "CC=CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66747,0.0800507,-8.36398e-05,5.06352e-08,-1.30025e-11,23029.9,46.1536], Tmin=(298.15,'K'), Tmax=(889.431,'K')), NASAPolynomial(coeffs=[2.78195,0.0465483,-2.71383e-05,8.28442e-09,-1.09844e-12,21704.8,11.0874], Tmin=(889.431,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(189.456,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.784623243528586 [kcal/mol] +Sf298: 79.73652791614376 [cal/(mol-K)] +N 11.24487321 10.85073684 10.85073684 +N 12.45771955 10.52085947 10.52085947 +C 16.00232075 11.82410145 11.82410145 +C 10.86586998 12.28523608 12.28523608 +C 14.76574057 10.99158459 10.99158459 +C 13.50955262 11.47009746 11.47009746 +H 15.77854533 12.89110364 12.89110364 +H 16.59775654 11.63383426 11.63383426 +H 16.64025971 11.56533985 11.56533985 +H 9.7874749 12.31383378 12.31383378 +H 11.12055906 12.84516641 12.84516641 +H 11.34975742 12.76353253 12.76353253 +H 14.88187664 9.91070816 9.91070816 +H 13.31835762 12.53989404 12.53989404 +""", +) + + +entry( + index = 146, + label = "CNNO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04993,0.0611952,-7.54099e-05,5.26491e-08,-1.50476e-11,3770.51,37.4389], Tmin=(298.15,'K'), Tmax=(831.753,'K')), NASAPolynomial(coeffs=[3.84017,0.0280582,-1.56469e-05,4.74541e-09,-6.48474e-13,2624.4,5.4678], Tmin=(831.753,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.2945,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241282,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.95659107006299 [kcal/mol] +Sf298: 70.31876088347666 [cal/(mol-K)] +O 14.02675199 10.90950489 10.90950489 +N 11.85644213 11.84002853 11.84002853 +N 13.20286352 11.76673445 11.76673445 +C 11.09618034 10.59606859 10.59606859 +H 11.15208653 10.00646801 10.00646801 +H 11.4400622 9.98683383 9.98683383 +H 10.05108542 10.86027876 10.86027876 +H 11.76639183 12.46227056 12.46227056 +H 13.26031844 11.24741826 11.24741826 +H 13.73049099 9.99036314 9.99036314 +""", +) + + +entry( + index = 147, + label = "C=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32007,0.0570374,-6.18519e-05,3.84563e-08,-1.00072e-11,-17229.5,39.0422], Tmin=(298.15,'K'), Tmax=(887.916,'K')), NASAPolynomial(coeffs=[2.42683,0.0311477,-1.81145e-05,5.6169e-09,-7.60863e-13,-18250.1,12], Tmin=(887.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.687,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241308,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.114916467717855 [kcal/mol] +Sf298: 68.95152595750974 [cal/(mol-K)] +O 10.96789285 10.89858396 10.89858396 +C 11.06941378 10.85473026 10.85473026 +C 12.49907953 10.71783732 10.71783732 +C 13.55251398 10.68850903 10.68850903 +H 10.48880612 10.00937351 10.00937351 +H 10.64779963 11.76981759 11.76981759 +H 12.63226929 10.65371516 10.65371516 +H 14.55808255 10.59088728 10.59088728 +H 13.43571763 10.75252848 10.75252848 +H 10.03511745 10.9845711 10.9845711 +""", +) + + +entry( + index = 148, + label = "NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28612,0.0476844,-8.0001e-05,6.82574e-08,-2.25112e-11,-3545.43,28.6191], Tmin=(298.15,'K'), Tmax=(750.848,'K')), NASAPolynomial(coeffs=[5.8159,0.00984863,-4.41284e-06,1.14192e-09,-1.63985e-13,-4611.91,-3.6088], Tmin=(750.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-29.3335,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137911,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.7556328302956885 [kcal/mol] +Sf298: 64.59887333999839 [cal/(mol-K)] +O 11.77790249 10.15758817 10.15758817 +O 13.13586393 10.76079878 10.76079878 +N 10.8395108 10.88627901 10.88627901 +H 10.31271148 10.19354909 10.19354909 +H 10.23358124 11.35570965 11.35570965 +H 13.38569283 10.28768639 10.28768639 +""", +) + + +entry( + index = 149, + label = "NCC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.92213,0.0722197,-8.35092e-05,5.50038e-08,-1.49952e-11,18007.7,42.0167], Tmin=(298.15,'K'), Tmax=(859.805,'K')), NASAPolynomial(coeffs=[3.78831,0.0363484,-2.09275e-05,6.47889e-09,-8.85627e-13,16681.8,5.98315], Tmin=(859.805,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(148.179,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 38.572306828630076 [kcal/mol] +Sf298: 75.396897127137 [cal/(mol-K)] +N 9.71519902 11.93319327 11.93319327 +C 10.86098051 11.02868389 11.02868389 +C 12.02900439 11.24375409 11.24375409 +C 14.48127778 11.74484811 11.74484811 +C 13.25455794 11.50588445 11.50588445 +H 10.48750265 10.00631469 10.00631469 +H 11.21261013 11.12339987 11.12339987 +H 11.8041268 11.16576939 11.16576939 +H 10.02453929 12.90071732 12.90071732 +H 9.29543328 11.79526843 11.79526843 +H 15.18293434 10.93778311 10.93778311 +H 14.84317353 12.75699619 12.75699619 +""", +) + + +entry( + index = 150, + label = "C=COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07583,0.0552879,-5.94797e-05,3.75783e-08,-1.00442e-11,-16237.5,37.9809], Tmin=(298.15,'K'), Tmax=(864.712,'K')), NASAPolynomial(coeffs=[2.15603,0.0310842,-1.74905e-05,5.20306e-09,-6.83271e-13,-17142.3,13.5012], Tmin=(864.712,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-136.265,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.115198988623177 [kcal/mol] +Sf298: 68.76543044643189 [cal/(mol-K)] +O 11.82923779 12.28106071 12.28106071 +C 10.86859113 11.34558027 11.34558027 +C 13.07039051 11.79636722 11.79636722 +C 13.5263192 10.54540295 10.54540295 +H 10.67934888 10.55096068 10.55096068 +H 9.95907139 11.91708239 11.91708239 +H 11.21259769 10.90344535 10.90344535 +H 13.69417582 12.6021082 12.6021082 +H 12.93569201 9.72135253 9.72135253 +H 14.55130429 10.34091661 10.34091661 +""", +) + + +entry( + index = 151, + label = "CC=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20227,0.0621467,-7.31924e-05,4.88652e-08,-1.35341e-11,6610.98,39.3582], Tmin=(298.15,'K'), Tmax=(844.992,'K')), NASAPolynomial(coeffs=[3.29213,0.0313971,-1.85954e-05,5.78114e-09,-7.84526e-13,5513.67,9.12165], Tmin=(844.992,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.7918,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241332,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.620387266626958 [kcal/mol] +Sf298: 73.10680330778449 [cal/(mol-K)] +O 14.78490285 12.98050406 12.98050406 +N 13.55645397 12.80684566 12.80684566 +C 10.70245356 12.05462657 12.05462657 +C 11.85744648 11.13398735 11.13398735 +C 13.16894251 11.46139724 11.46139724 +H 11.01014648 13.08473747 13.08473747 +H 10.03848683 12.00003163 12.00003163 +H 10.10448867 11.72449041 11.72449041 +H 11.61404469 10.08656469 10.08656469 +H 13.96258758 10.73332114 10.73332114 +""", +) + + +entry( + index = 152, + label = "CN=NN=C", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90739,0.0625079,-7.68731e-05,5.40698e-08,-1.573e-11,31797,38.5966], Tmin=(298.15,'K'), Tmax=(812.793,'K')), NASAPolynomial(coeffs=[3.66003,0.0301874,-1.72254e-05,5.1453e-09,-6.81601e-13,30729.4,8.2739], Tmin=(812.793,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(263.474,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00241237,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 65.83053592412944 [kcal/mol] +Sf298: 74.90350904667596 [cal/(mol-K)] +N 13.94176895 10.61339424 10.61339424 +N 11.85246991 9.91284041 9.91284041 +N 12.95840583 10.08069874 10.08069874 +C 15.11295865 10.67478478 10.67478478 +C 10.9924727 10.85167357 10.85167357 +H 14.90370315 10.30703209 10.30703209 +H 15.44843997 11.71357656 11.71357656 +H 15.91055767 10.08861835 10.08861835 +H 11.12265683 11.80934095 11.80934095 +H 10.09115278 10.67875005 10.67875005 +""", +) + + +entry( + index = 153, + label = "N=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47671,0.0570461,-7.76253e-05,5.70625e-08,-1.68807e-11,-6425.79,35.9406], Tmin=(298.15,'K'), Tmax=(809.829,'K')), NASAPolynomial(coeffs=[4.51654,0.022505,-1.36479e-05,4.39604e-09,-6.22511e-13,-7558.48,3.67717], Tmin=(809.829,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.0785,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189537,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.35547801892659 [kcal/mol] +Sf298: 71.24857848454992 [cal/(mol-K)] +O 9.97397129 12.93272963 12.93272963 +N 13.51225794 12.0560535 12.0560535 +C 12.86123924 10.96076755 10.96076755 +C 11.40522783 10.90572783 10.90572783 +C 10.6483182 11.98972391 11.98972391 +H 13.33298669 9.97956644 9.97956644 +H 10.88383904 9.97047615 9.97047615 +H 14.51678472 11.88194424 11.88194424 +""", +) + + +entry( + index = 154, + label = "O=NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64551,0.0710472,-0.000108596,8.39907e-08,-2.55078e-11,18477.9,38.108], Tmin=(298.15,'K'), Tmax=(797.955,'K')), NASAPolynomial(coeffs=[7.38823,0.0207514,-1.40522e-05,5.00487e-09,-7.62158e-13,16876.5,-8.03472], Tmin=(797.955,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.226,'kJ/mol'), Cp0=(0.000347509,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.823217689367574 [kcal/mol] +Sf298: 79.64137205577659 [cal/(mol-K)] +O 10.30006421 12.35855118 12.35855118 +O 13.16483406 11.34961414 11.34961414 +N 11.16385181 12.14180425 12.14180425 +N 12.3087233 11.58358532 11.58358532 +N 10.12344591 12.54085001 12.54085001 +N 13.34252082 11.17024724 11.17024724 +H 11.12743718 12.23724405 12.23724405 +H 12.33785314 11.47337972 11.47337972 +""", +) + + +entry( + index = 155, + label = "O=C(O[Pt])O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.108449,0.0307154,-3.97606e-05,2.56065e-08,-6.59813e-12,-64778.8,7.69271], Tmin=(298.15,'K'), Tmax=(890.849,'K')), NASAPolynomial(coeffs=[3.83435,0.0139859,-1.15917e-05,4.52639e-09,-6.82415e-13,-65442.7,-9.85197], Tmin=(890.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-538.76,'kJ/mol'), Cp0=(8.31453,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.55731323200555 [kcal/mol] +Sf298: 31.61878629190461 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01177221 1.63247127 12.60551321 +Pt 2.82318214 1.62977359 12.57769044 +Pt 5.65865235 1.63522885 12.60943445 +Pt 1.40354381 4.08957029 12.57748921 +Pt 4.23636866 4.08520579 12.58796416 +Pt 7.06347528 4.0585277 12.62829406 +Pt 2.82689745 6.54278418 12.60998037 +Pt 5.62829228 6.54638873 12.62603946 +Pt 8.4694687 6.52860802 12.56747212 +Pt -0.04166371 0.00748938 14.98576501 +Pt 2.80868639 -0.00658617 14.91157315 +Pt 5.58475721 -0.03335052 14.87752618 +Pt 1.41515799 2.46404315 14.88240063 +Pt 4.20478355 2.44842576 14.90324725 +Pt 7.05248092 2.43138489 14.98768387 +Pt 2.79700083 4.88725394 14.9029873 +Pt 5.63162975 4.89848439 14.90805202 +Pt 8.46565325 4.90538494 14.91267999 +O 7.08790202 2.18235242 17.02898539 +O 8.27968204 0.16997165 17.02788917 +O 7.56742764 1.10615453 18.8828254 +C 7.6409345 1.15050076 17.65489423 + + The two lowest frequencies, 23.5 and 93.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 156, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.720042,0.0319606,-3.29388e-05,2.09441e-08,-5.94036e-12,-2712.35,2.62889], Tmin=(298.15,'K'), Tmax=(765.522,'K')), NASAPolynomial(coeffs=[1.10284,0.0224359,-1.4276e-05,4.69159e-09,-6.32799e-13,-2991.44,-5.67841], Tmin=(765.522,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.4304,'kJ/mol'), Cp0=(0.00165397,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.4972165700858744 [kcal/mol] +Sf298: 13.436480529917432 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01783944 1.62450912 12.56407955 +Pt 2.85594903 1.64434646 12.64321979 +Pt 5.64517053 1.6438933 12.61014371 +Pt 1.4016819 4.08317061 12.58129228 +Pt 4.24854884 4.08546322 12.6252069 +Pt 7.06155772 4.09684854 12.61027274 +Pt 2.82696856 6.55216514 12.58122564 +Pt 5.66662873 6.51227981 12.64326007 +Pt 8.48864811 6.54132694 12.60073862 +Pt -0.0038289 0.000922 14.92452268 +Pt 2.81993725 0.00664418 14.94245918 +Pt 5.64151529 0.01874478 14.92191024 +Pt 1.4129999 2.45487813 14.92454256 +Pt 4.23898323 2.49459925 15.11644261 +Pt 7.13228466 2.42071029 14.85367173 +Pt 2.75935478 4.94533669 14.86473331 +Pt 5.62191709 4.88955785 15.1161423 +Pt 8.4672203 4.91262081 14.92179436 +C 4.13268077 4.1534507 17.74958157 +C 5.03026421 3.63469686 16.65387015 +H 3.23828504 4.66908341 17.39211667 +H 3.81893605 3.31303305 18.38167905 +H 4.70359208 4.846755 18.38017766 +H 5.90240915 3.1309789 17.08280149 +""", +) + + +entry( + index = 157, + label = "CNC(O)C", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4044,0.0757067,-7.77114e-05,4.72291e-08,-1.22484e-11,-27184.8,44.4135], Tmin=(298.15,'K'), Tmax=(882.989,'K')), NASAPolynomial(coeffs=[2.45909,0.0446142,-2.48915e-05,7.34885e-09,-9.56961e-13,-28396.8,12.1553], Tmin=(882.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.138566357935424 [kcal/mol] +Sf298: 77.15076281430285 [cal/(mol-K)] +O 13.58226732 12.98110024 12.98110024 +N 11.73350585 11.55336084 11.55336084 +C 13.00163923 11.99748544 11.99748544 +C 14.06019994 10.91417158 10.91417158 +C 10.82824665 10.88042728 10.88042728 +H 12.75470501 12.44857723 12.44857723 +H 13.68603901 10.11816761 10.11816761 +H 14.96166454 11.33130544 11.33130544 +H 14.3281322 10.48871679 10.48871679 +H 9.92805154 10.57725695 10.57725695 +H 11.25164734 9.98813997 9.98813997 +H 10.53240751 11.58269288 11.58269288 +H 11.91730478 10.95992345 10.95992345 +H 12.85229153 13.54794577 13.54794577 +""", +) + + +entry( + index = 158, + label = "CCCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.46559,0.0910918,-6.7077e-05,2.80194e-08,-5.07367e-12,-17325.8,56.1177], Tmin=(298.15,'K'), Tmax=(935.205,'K')), NASAPolynomial(coeffs=[-1.1153,0.0708756,-3.89303e-05,1.1005e-08,-1.34071e-12,-18443.2,30.0404], Tmin=(935.205,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.513,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00499826,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.291963360131707 [kcal/mol] +Sf298: 86.81476540299504 [cal/(mol-K)] +C 14.53612986 11.48270206 11.48270206 +C 13.1016362 11.31295026 11.31295026 +C 15.60504736 11.22746955 11.22746955 +C 12.03469635 11.6456706 11.6456706 +C 17.03200202 11.34860715 11.34860715 +C 10.60375053 11.47038189 11.47038189 +H 15.46468606 11.93347366 11.93347366 +H 15.46117536 10.22698458 10.22698458 +H 14.7024254 10.80155507 10.80155507 +H 14.66258066 12.49816941 12.49816941 +H 12.95108232 11.95360268 11.95360268 +H 12.95930223 10.28031929 10.28031929 +H 12.17606943 12.67902936 12.67902936 +H 12.18534906 11.01188869 11.01188869 +H 17.77419235 11.17979348 11.17979348 +H 17.21281648 10.6179297 10.6179297 +H 17.21094001 12.3422884 12.3422884 +H 10.41578186 12.11506835 12.11506835 +H 9.86867989 11.71941797 11.71941797 +H 10.42189769 10.43819197 10.43819197 +""", +) + + +entry( + index = 159, + label = "CNN=NC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53673,0.0682223,-7.60686e-05,5.01159e-08,-1.39474e-11,23166.7,41.0077], Tmin=(298.15,'K'), Tmax=(837.154,'K')), NASAPolynomial(coeffs=[2.92414,0.0373441,-2.0728e-05,6.03475e-09,-7.80208e-13,22085.2,10.9877], Tmin=(837.154,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(191.301,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.81206413665006 [kcal/mol] +Sf298: 75.96273463570152 [cal/(mol-K)] +N 13.6499473 11.31764161 11.31764161 +N 11.82454093 9.93908126 9.93908126 +N 13.07886707 10.073159 10.073159 +C 15.06552204 11.35703 11.35703 +C 10.97809111 11.14576165 11.14576165 +H 15.23118308 11.39321577 11.39321577 +H 15.52677949 12.23164233 12.23164233 +H 15.53285878 10.45710466 10.45710466 +H 11.16184998 11.77909714 11.77909714 +H 9.94208321 10.81467205 10.81467205 +H 11.13134508 11.7529758 11.7529758 +H 13.08831721 12.10946896 12.10946896 +""", +) + + +entry( + index = 160, + label = "CN=NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27074,0.0673829,-0.000100664,8.04822e-08,-2.55489e-11,6503.29,34.7093], Tmin=(298.15,'K'), Tmax=(767.117,'K')), NASAPolynomial(coeffs=[6.40929,0.0221241,-1.21698e-05,3.57892e-09,-4.87507e-13,5171.51,-4.86603], Tmin=(767.117,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.8696,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.051121419553656 [kcal/mol] +Sf298: 75.59854255598586 [cal/(mol-K)] +O 14.15284236 10.05317253 10.05317253 +O 15.28869775 10.86351413 10.86351413 +N 11.99192774 10.19971613 10.19971613 +N 12.96773253 10.9037123 10.9037123 +C 10.72193686 10.92786456 10.92786456 +H 10.1947452 10.85230672 10.85230672 +H 10.86400956 11.97372237 11.97372237 +H 10.12822826 10.40829457 10.40829457 +H 15.56153668 11.2336715 11.2336715 +""", +) + + +entry( + index = 161, + label = "OC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69348,0.0571024,-7.55022e-05,5.36632e-08,-1.53836e-11,-41505.5,36.4783], Tmin=(298.15,'K'), Tmax=(830.248,'K')), NASAPolynomial(coeffs=[4.28051,0.0235032,-1.47993e-05,4.92074e-09,-7.06626e-13,-42663.5,4.13016], Tmin=(830.248,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-345.938,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189599,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.16416390253603 [kcal/mol] +Sf298: 70.02997481424121 [cal/(mol-K)] +O 14.13503592 12.00176729 12.00176729 +O 13.35587274 9.93258897 9.93258897 +N 12.02110071 11.82070253 11.82070253 +C 13.18295796 11.12596918 11.12596918 +C 10.98950504 11.81001293 11.81001293 +H 10.9446745 11.31702082 11.31702082 +H 10.0923144 12.3166273 12.3166273 +H 14.9393145 11.47893864 11.47893864 +""", +) + + +entry( + index = 162, + label = "CC(NN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25942,0.0775295,-8.93265e-05,5.8693e-08,-1.59479e-11,-15354.4,43.2988], Tmin=(298.15,'K'), Tmax=(863.331,'K')), NASAPolynomial(coeffs=[4.07676,0.0389058,-2.22189e-05,6.8718e-09,-9.41631e-13,-16793.7,4.30666], Tmin=(863.331,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-129.367,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.544556213310198 [kcal/mol] +Sf298: 76.81793773541901 [cal/(mol-K)] +O 12.17276981 12.16431748 12.16431748 +N 13.17357933 11.24416247 11.24416247 +N 14.51339073 11.4695109 11.4695109 +C 12.16093423 11.10239163 11.10239163 +C 10.78628077 10.95333576 10.95333576 +H 12.41212205 10.2161897 10.2161897 +H 10.77111377 10.09545327 10.09545327 +H 10.02735298 10.81757371 10.81757371 +H 10.5322828 11.84630881 11.84630881 +H 12.94590113 12.01263167 12.01263167 +H 14.48292759 11.96506076 11.96506076 +H 14.92792296 10.55757813 10.55757813 +H 11.78989245 12.95830778 12.95830778 +""", +) + + +entry( + index = 163, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0587494,0.0269331,-3.51945e-05,2.39818e-08,-6.60416e-12,-54071.3,6.9296], Tmin=(298.15,'K'), Tmax=(840.531,'K')), NASAPolynomial(coeffs=[3.08908,0.0125121,-9.4588e-06,3.56944e-09,-5.32877e-13,-54580.7,-7.16356], Tmin=(840.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-449.711,'kJ/mol'), Cp0=(8.31478,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.56864858542302 [kcal/mol] +Sf298: 27.674229587902488 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00216853 1.63172463 12.58527812 +Pt 2.83478531 1.63509433 12.58358321 +Pt 5.66322963 1.63612404 12.59121038 +Pt 1.41946017 4.08728476 12.58373681 +Pt 4.26667182 4.09644053 12.62860227 +Pt 7.06335018 4.0949604 12.62411036 +Pt 2.83446919 6.53777235 12.5919574 +Pt 5.66419071 6.51689601 12.63087235 +Pt 8.49414063 6.53780665 12.58961442 +Pt 0.00352703 0.00623669 14.91549764 +Pt 2.83882928 0.01429991 14.90693651 +Pt 5.66787234 -0.00196614 14.91005663 +Pt 1.42039551 2.45066666 14.91388174 +Pt 4.24514317 2.44634463 14.91322248 +Pt 7.09024404 2.43841699 14.90651397 +Pt 2.83164484 4.90018871 14.9092751 +Pt 5.67306359 4.90538143 15.13870134 +Pt 8.51021644 4.90046191 14.90339653 +O 4.63079509 4.84837085 17.77714042 +O 6.89554005 4.94127526 17.72682223 +C 5.83424367 4.90256025 17.14166081 +H 4.81682468 4.85000361 18.73649141 + + The two lowest frequencies, 27.7 and 41.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 164, + label = "C=CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.30007,0.0881518,-7.16782e-05,3.34037e-08,-6.78683e-12,-5284.01,53.8916], Tmin=(298.15,'K'), Tmax=(1056.18,'K')), NASAPolynomial(coeffs=[0.668309,0.0617785,-3.42473e-05,9.79282e-09,-1.20181e-12,-6756.96,19.8877], Tmin=(1056.18,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-47.3221,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448062,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.585040141772537 [kcal/mol] +Sf298: 82.20545831883827 [cal/(mol-K)] +C 13.04713298 11.64338792 11.64338792 +C 11.63557072 11.06114674 11.06114674 +C 13.93149206 11.37133704 11.37133704 +C 10.77470612 11.28956664 11.28956664 +C 15.31774846 11.92978148 11.92978148 +C 15.85280061 12.88565232 12.88565232 +H 11.1403917 11.50274791 11.50274791 +H 11.70918305 9.98545865 9.98545865 +H 12.985977 12.72603681 12.72603681 +H 13.5336787 11.22648302 11.22648302 +H 13.9899864 10.28515104 10.28515104 +H 13.45536294 11.79086996 11.79086996 +H 10.63939083 12.35779513 12.35779513 +H 11.23929784 10.84955919 10.84955919 +H 9.78416081 10.84426672 10.84426672 +H 15.90716672 11.51898835 11.51898835 +H 16.85483342 13.25831402 13.25831402 +H 15.30490135 13.32652436 13.32652436 +""", +) + + +entry( + index = 165, + label = "NOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21412,0.0764839,-8.11752e-05,5.14098e-08,-1.3863e-11,-11387.2,43.6495], Tmin=(298.15,'K'), Tmax=(857.038,'K')), NASAPolynomial(coeffs=[2.78178,0.0438325,-2.40286e-05,6.95722e-09,-8.96107e-13,-12586.3,10.9776], Tmin=(857.038,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-96.3847,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344698,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.610105035350376 [kcal/mol] +Sf298: 78.0084191391069 [cal/(mol-K)] +O 12.92194901 10.84477323 10.84477323 +N 14.28031419 10.74273058 10.74273058 +C 11.9886782 11.41090421 11.41090421 +C 10.60903236 11.00762259 11.00762259 +C 12.15334162 12.92434213 12.92434213 +H 12.1756361 10.92677622 10.92677622 +H 9.83180131 11.39375029 11.39375029 +H 10.43964939 11.41130017 11.41130017 +H 10.52265543 9.92164427 9.92164427 +H 13.16010234 13.1969367 13.1969367 +H 11.951554 13.41990457 13.41990457 +H 11.45701078 13.30963754 13.30963754 +H 14.24070227 10.21776599 10.21776599 +H 14.58490083 11.68700997 11.68700997 +""", +) + + +entry( + index = 166, + label = "O=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.570123,0.0402081,-8.63144e-05,8.82345e-08,-3.41735e-11,7491.17,21.5447], Tmin=(298.15,'K'), Tmax=(647.755,'K')), NASAPolynomial(coeffs=[6.61233,0.00289428,9.80883e-08,-7.06127e-10,1.55033e-13,6708.45,-4.98128], Tmin=(647.755,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(63.6473,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861831,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.572651835781667 [kcal/mol] +Sf298: 66.87589292027249 [cal/(mol-K)] +O 12.62583336 11.06363361 11.06363361 +O 10.13416592 11.08919489 11.08919489 +N 12.39046163 9.92488452 9.92488452 +N 10.36318269 9.94568742 9.94568742 +""", +) + + +entry( + index = 167, + label = "NONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.33736,0.0653565,-9.97903e-05,7.86562e-08,-2.43797e-11,16159.1,35.3186], Tmin=(298.15,'K'), Tmax=(785.386,'K')), NASAPolynomial(coeffs=[6.72109,0.0192217,-1.16781e-05,3.86324e-09,-5.72084e-13,14736.2,-6.19488], Tmin=(785.386,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.059,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189541,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.03027657803286 [kcal/mol] +Sf298: 74.90485209469666 [cal/(mol-K)] +O 11.89989467 10.22545091 10.22545091 +O 14.65316063 11.67134212 11.67134212 +N 13.06235478 10.95212734 10.95212734 +N 10.82875529 10.96033303 10.96033303 +N 13.77516534 10.82177062 10.82177062 +H 13.04443685 11.87601279 11.87601279 +H 10.72468115 10.3946729 10.3946729 +H 10.01677738 10.75236602 10.75236602 +""", +) + + +entry( + index = 168, + label = "CC(O)N", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46754,0.0636609,-7.30185e-05,4.82021e-08,-1.31908e-11,-28164.3,39.1358], Tmin=(298.15,'K'), Tmax=(858.149,'K')), NASAPolynomial(coeffs=[3.28326,0.0321936,-1.80146e-05,5.47072e-09,-7.41879e-13,-29322.9,7.5999], Tmin=(858.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.543,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267159,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.50792977848964 [kcal/mol] +Sf298: 70.56346591820088 [cal/(mol-K)] +O 11.83843934 12.86052855 12.86052855 +N 10.57837258 11.28631196 11.28631196 +C 11.7279714 11.46882723 11.46882723 +C 12.99095602 10.92874609 10.92874609 +H 11.5989604 10.99437236 10.99437236 +H 13.13532791 11.39586423 11.39586423 +H 12.92724617 9.84554475 9.84554475 +H 13.85620705 11.14382189 11.14382189 +H 10.55682802 10.34964459 10.34964459 +H 9.71008213 11.43065321 11.43065321 +H 11.75465092 13.34058299 13.34058299 +""", +) + + +entry( + index = 169, + label = "NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97109,0.0659605,-9.12727e-05,6.71372e-08,-1.96963e-11,25325.2,39.0136], Tmin=(298.15,'K'), Tmax=(819.763,'K')), NASAPolynomial(coeffs=[5.60064,0.0241362,-1.47449e-05,4.90325e-09,-7.17577e-13,23919.8,-0.636783], Tmin=(819.763,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(209.726,'kJ/mol'), Cp0=(0.000346952,'J/(mol*K)'), CpInf=(0.0021546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.03162173513316 [kcal/mol] +Sf298: 75.99858356992422 [cal/(mol-K)] +O 14.02959372 12.82700846 12.82700846 +N 11.80723571 11.56309464 11.56309464 +N 12.93503179 10.95507488 10.95507488 +N 10.70090999 11.49950525 11.49950525 +N 14.06586215 11.59584581 11.59584581 +H 12.12037387 12.52770843 12.52770843 +H 12.93663874 9.94931821 9.94931821 +H 10.68479794 12.32768681 12.32768681 +H 9.85873669 11.48911772 11.48911772 +""", +) + + +entry( + index = 170, + label = "COCONC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56173,0.0828888,-8.66989e-05,5.40586e-08,-1.44454e-11,-23896.8,47.4578], Tmin=(298.15,'K'), Tmax=(858.28,'K')), NASAPolynomial(coeffs=[2.72078,0.0489484,-2.73812e-05,7.98313e-09,-1.02435e-12,-25146.8,13.437], Tmin=(858.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.538,'kJ/mol'), Cp0=(0.000344722,'J/(mol*K)'), CpInf=(0.00370493,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.19691936404681 [kcal/mol] +Sf298: 84.99064098034157 [cal/(mol-K)] +O 11.77584981 11.57228733 11.57228733 +O 13.50540593 11.94963479 11.94963479 +N 14.69144578 11.43822233 11.43822233 +C 12.91377425 11.00172266 11.00172266 +C 15.86668701 11.55838514 11.55838514 +C 10.68601171 11.7564985 11.7564985 +H 13.58888637 10.78434359 10.78434359 +H 12.67637471 10.07773791 10.07773791 +H 16.04144438 12.61645346 12.61645346 +H 15.79607764 11.0302248 11.0302248 +H 16.71567432 11.15801603 11.15801603 +H 9.83230985 12.0609856 12.0609856 +H 10.91484469 12.52847857 12.52847857 +H 10.45373979 10.81657534 10.81657534 +H 14.50213154 10.4523193 10.4523193 +""", +) + + +entry( + index = 171, + label = "CN=NCC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7128,0.08007,-8.33568e-05,5.0164e-08,-1.27978e-11,22926.9,46.8784], Tmin=(298.15,'K'), Tmax=(894.304,'K')), NASAPolynomial(coeffs=[2.76301,0.0466324,-2.72723e-05,8.35506e-09,-1.11023e-12,21589.8,11.6471], Tmin=(894.304,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(188.558,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344672,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.55812887845172 [kcal/mol] +Sf298: 80.69263654240255 [cal/(mol-K)] +N 12.42527482 12.25566895 12.25566895 +N 13.60250098 12.02813044 12.02813044 +C 11.80017839 13.33398165 13.33398165 +C 14.23134713 10.95409109 10.95409109 +C 10.59601566 12.86564377 12.86564377 +C 10.22523166 11.60347347 11.60347347 +H 12.53266418 13.79891004 13.79891004 +H 11.48328791 14.09176506 14.09176506 +H 13.56882636 10.55757276 10.55757276 +H 14.52611751 10.16741116 10.16741116 +H 15.14740137 11.35585247 11.35585247 +H 10.01016391 13.67298976 13.67298976 +H 9.34409783 11.37691713 11.37691713 +H 10.77254732 10.76562143 10.76562143 +""", +) + + +entry( + index = 172, + label = "O=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83718,0.0664767,-0.000109446,8.96292e-08,-2.85724e-11,-65920.5,33.9788], Tmin=(298.15,'K'), Tmax=(767.063,'K')), NASAPolynomial(coeffs=[7.86018,0.015908,-1.0558e-05,3.68451e-09,-5.6147e-13,-67408.2,-10.2338], Tmin=(767.063,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-547.932,'kJ/mol'), Cp0=(0.000344739,'J/(mol*K)'), CpInf=(0.00163735,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.81411354218973 [kcal/mol] +Sf298: 77.89250388795485 [cal/(mol-K)] +O 12.89770276 9.90378163 9.90378163 +O 10.76973551 10.44757243 10.44757243 +O 12.31130704 12.10480737 12.10480737 +O 14.80587198 11.43110448 11.43110448 +N 14.5806359 10.32360494 10.32360494 +C 12.04154949 10.92908624 10.92908624 +H 10.18140592 11.21252284 11.21252284 +""", +) + + +entry( + index = 173, + label = "C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2251,0.0536764,-7.36895e-05,5.57225e-08,-1.69475e-11,28553.1,32.6423], Tmin=(298.15,'K'), Tmax=(793.574,'K')), NASAPolynomial(coeffs=[4.31367,0.0207197,-1.13986e-05,3.3959e-09,-4.63964e-13,27515.2,2.60796], Tmin=(793.574,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(236.882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189549,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.070097010987936 [kcal/mol] +Sf298: 65.87073686729987 [cal/(mol-K)] +C 14.46650202 10.76289981 10.76289981 +C 10.57261573 10.49130381 10.49130381 +C 13.15029001 10.68231175 10.68231175 +C 11.88839071 10.58142916 10.58142916 +H 15.08881644 10.19524252 10.19524252 +H 14.97234569 11.39618276 11.39618276 +H 10.06113939 9.8558608 9.8558608 +H 9.95201921 11.05782148 11.05782148 +""", +) + + +entry( + index = 174, + label = "C=CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.92421,0.0807121,-8.3321e-05,4.91232e-08,-1.22247e-11,-37664.4,47.6894], Tmin=(298.15,'K'), Tmax=(914.205,'K')), NASAPolynomial(coeffs=[2.79928,0.0469185,-2.78727e-05,8.68816e-09,-1.16709e-12,-39076.6,11.121], Tmin=(914.205,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-315.407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344669,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.92090044475069 [kcal/mol] +Sf298: 80.27829949267475 [cal/(mol-K)] +O 14.25817003 11.29350892 11.29350892 +O 16.48775165 11.51273527 11.51273527 +C 13.08207809 11.90935926 11.90935926 +C 15.37256939 12.18303712 12.18303712 +C 11.98168278 10.89728258 10.89728258 +C 10.79316718 11.07180377 11.07180377 +H 13.30472672 12.26583144 12.26583144 +H 12.79026092 12.77997789 12.77997789 +H 15.18246435 13.02680222 13.02680222 +H 15.55299866 12.55938583 12.55938583 +H 12.19882393 9.98537787 9.98537787 +H 10.0123271 10.32493149 10.32493149 +H 10.56075438 11.96913425 11.96913425 +H 16.68519337 10.76659796 10.76659796 +""", +) + + +entry( + index = 175, + label = "OC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93995,0.0382005,-4.87967e-05,3.40184e-08,-9.58276e-12,-19368.1,31.8706], Tmin=(298.15,'K'), Tmax=(844.861,'K')), NASAPolynomial(coeffs=[2.71156,0.0161792,-9.7013e-06,3.1706e-09,-4.55195e-13,-20154.1,10.2136], Tmin=(844.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.722,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.99753786663817 [kcal/mol] +Sf298: 60.24568641882259 [cal/(mol-K)] +O 12.28507403 11.33534574 11.33534574 +N 9.9359056 10.89193895 10.89193895 +C 10.97084023 11.60259843 11.60259843 +H 10.89634373 12.59646203 12.59646203 +H 12.35701198 10.44998883 10.44998883 +H 10.13737198 9.98040479 9.98040479 +""", +) + + +entry( + index = 176, + label = "CCC=CCC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.87465,0.0887956,-7.59901e-05,3.84826e-08,-8.59385e-12,-6759.54,52.8146], Tmin=(298.15,'K'), Tmax=(972.46,'K')), NASAPolynomial(coeffs=[0.726265,0.0616469,-3.4118e-05,9.78023e-09,-1.21579e-12,-8043.5,21.1527], Tmin=(972.46,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.1381,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00448153,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.265860849470055 [kcal/mol] +Sf298: 84.9643551818487 [cal/(mol-K)] +C 15.5069906 10.94286834 10.94286834 +C 11.98376971 12.64069427 12.64069427 +C 16.73668145 11.8249441 11.8249441 +C 10.7412274 11.77059204 11.77059204 +C 14.32943472 11.72281913 11.72281913 +C 13.15544258 11.84906365 11.84906365 +H 15.7853676 10.18256887 10.18256887 +H 15.22543731 10.40563629 10.40563629 +H 12.26602737 13.16467777 13.16467777 +H 11.72329155 13.41299005 13.41299005 +H 16.51549256 12.56905497 12.56905497 +H 17.58100828 11.22174381 11.22174381 +H 17.04823257 12.35850557 12.35850557 +H 9.90008863 12.37867349 12.37867349 +H 10.94601477 11.01269296 11.01269296 +H 10.43285068 11.25419516 11.25419516 +H 14.47329659 12.23763013 12.23763013 +H 13.00847581 11.333569 11.333569 +""", +) + + +entry( + index = 177, + label = "CCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.23667,0.0854071,-8.25002e-05,4.69649e-08,-1.15366e-11,-50878.5,50.0141], Tmin=(298.15,'K'), Tmax=(913.994,'K')), NASAPolynomial(coeffs=[2.0016,0.0537342,-3.05279e-05,9.06199e-09,-1.17077e-12,-52201.8,15.7435], Tmin=(913.994,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00396339,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.94416491671053 [kcal/mol] +Sf298: 84.17797377772865 [cal/(mol-K)] +O 11.90041186 10.52798726 10.52798726 +O 10.09416082 11.97809132 11.97809132 +C 14.29424267 10.78737522 10.78737522 +C 12.95447484 11.48776139 11.48776139 +C 15.45813933 11.77988675 11.77988675 +C 10.61609888 10.99968818 10.99968818 +H 14.40601397 10.03811272 10.03811272 +H 14.28384434 10.24895216 10.24895216 +H 12.85104065 12.28899315 12.28899315 +H 12.88000869 11.94479541 11.94479541 +H 15.39280784 12.49377027 12.49377027 +H 15.47227384 12.35065027 12.35065027 +H 16.4150381 11.261724 11.261724 +H 10.62024796 11.3956563 11.3956563 +H 9.95886031 10.13577883 10.13577883 +H 10.38170791 12.85414864 12.85414864 +""", +) + + +entry( + index = 178, + label = "CON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.931,0.0666783,-8.26263e-05,5.97883e-08,-1.79465e-11,2760.63,38.7375], Tmin=(298.15,'K'), Tmax=(792.18,'K')), NASAPolynomial(coeffs=[3.89578,0.0322098,-1.73646e-05,4.87052e-09,-6.16463e-13,1678.94,7.39217], Tmin=(792.18,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(22.1376,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267106,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.402733829089328 [kcal/mol] +Sf298: 76.9698702820618 [cal/(mol-K)] +O 13.37987349 11.69807874 11.69807874 +N 11.60826006 10.2694595 10.2694595 +N 12.81587415 10.34482597 10.34482597 +C 14.80229742 11.6719344 11.6719344 +C 10.81230984 11.41996468 11.41996468 +H 15.06558486 12.45798509 12.45798509 +H 15.30055484 11.85551789 11.85551789 +H 15.1103427 10.70290939 10.70290939 +H 10.90507085 12.24511758 12.24511758 +H 9.77847594 11.09488566 11.09488566 +H 11.17529753 11.76432182 11.76432182 +""", +) + + +entry( + index = 179, + label = "C=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97466,0.0869062,-0.000101605,6.48912e-08,-1.69894e-11,-69609.9,47.8894], Tmin=(298.15,'K'), Tmax=(888.665,'K')), NASAPolynomial(coeffs=[4.82246,0.0428109,-2.71802e-05,9.06252e-09,-1.28469e-12,-71351.3,1.77969], Tmin=(888.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-580.864,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0031887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -135.14974443570935 [kcal/mol] +Sf298: 82.41698974689274 [cal/(mol-K)] +O 14.14132291 11.50119901 11.50119901 +O 16.29831621 11.80378416 11.80378416 +O 15.23473539 12.67305063 12.67305063 +C 12.88268336 11.67972946 11.67972946 +C 11.78528803 11.08661039 11.08661039 +C 15.21359537 12.05466863 12.05466863 +C 10.72929219 11.77793195 11.77793195 +H 12.73019638 12.7433795 12.7433795 +H 12.99144367 11.16934135 11.16934135 +H 11.8707531 10.02504357 10.02504357 +H 10.62144374 12.83841251 12.83841251 +H 9.9304428 11.30046843 11.30046843 +H 17.05043121 12.21351386 12.21351386 +""", +) + + +entry( + index = 180, + label = "COCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77915,0.0715635,-7.98989e-05,5.16241e-08,-1.40571e-11,-68346.2,43.2785], Tmin=(298.15,'K'), Tmax=(849.837,'K')), NASAPolynomial(coeffs=[3.06915,0.0393277,-2.29973e-05,6.98361e-09,-9.24054e-13,-69510.1,11.3542], Tmin=(849.837,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-569.708,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -132.95301041283398 [kcal/mol] +Sf298: 79.39736011132449 [cal/(mol-K)] +O 11.27931492 10.53717865 10.53717865 +O 13.09684299 11.8649478 11.8649478 +O 14.60692625 10.29969579 10.29969579 +C 12.11056509 10.82438098 10.82438098 +C 10.35267686 11.58615308 11.58615308 +C 14.2689022 11.44276518 11.44276518 +H 11.56735591 11.25596599 11.25596599 +H 12.63254641 9.90809939 9.90809939 +H 9.76443267 11.87270773 11.87270773 +H 9.69383259 11.17758515 11.17758515 +H 10.87267685 12.46390945 12.46390945 +H 14.87863979 12.32651888 12.32651888 +""", +) + + +entry( + index = 181, + label = "C=COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47327,0.058675,-8.19655e-05,6.12179e-08,-1.82858e-11,3169.08,35.2422], Tmin=(298.15,'K'), Tmax=(805.565,'K')), NASAPolynomial(coeffs=[4.97102,0.021712,-1.31413e-05,4.26272e-09,-6.10873e-13,1969.66,0.937102], Tmin=(805.565,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.7484,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189585,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.79616158382603 [kcal/mol] +Sf298: 70.54867310162328 [cal/(mol-K)] +O 12.94888792 11.39864295 11.39864295 +N 14.08560972 13.25400194 13.25400194 +C 11.52786335 11.38325737 11.38325737 +C 10.90244734 10.39338922 10.39338922 +C 13.52129565 12.3873025 12.3873025 +H 11.07405814 12.21623573 12.21623573 +H 11.43712739 9.59192263 9.59192263 +H 9.82273624 10.37976482 10.37976482 +""", +) + + +entry( + index = 182, + label = "CCC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2115,0.0758587,-8.23218e-05,5.17544e-08,-1.37379e-11,-16967,45.0338], Tmin=(298.15,'K'), Tmax=(867.809,'K')), NASAPolynomial(coeffs=[3.01268,0.0425607,-2.4767e-05,7.54031e-09,-1.00082e-12,-18220.9,11.2055], Tmin=(867.809,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-142.792,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00318829,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.770587637147493 [kcal/mol] +Sf298: 80.32410424924977 [cal/(mol-K)] +O 13.27989052 13.00126145 13.00126145 +N 15.48981703 11.37189134 11.37189134 +C 11.70892311 11.2925228 11.2925228 +C 10.52294521 12.20041182 12.20041182 +C 13.0858478 11.88730327 11.88730327 +C 14.2761387 11.00751607 11.00751607 +H 11.68453459 10.34390763 10.34390763 +H 11.67863923 10.98500124 10.98500124 +H 10.87649454 13.14024064 13.14024064 +H 9.91809956 12.43220669 12.43220669 +H 9.87034428 11.72297024 11.72297024 +H 14.05986914 10.01092455 10.01092455 +H 15.51103092 12.32820571 12.32820571 +""", +) + + +entry( + index = 183, + label = "NOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92591,0.0610819,-7.68456e-05,5.49078e-08,-1.6013e-11,-4421.59,38.1748], Tmin=(298.15,'K'), Tmax=(819.434,'K')), NASAPolynomial(coeffs=[4.02959,0.02713,-1.4697e-05,4.3468e-09,-5.87809e-13,-5561.53,6.00352], Tmin=(819.434,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.7092,'kJ/mol'), Cp0=(0.00034476,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.276573339493805 [kcal/mol] +Sf298: 73.02735910806369 [cal/(mol-K)] +O 11.75751007 11.46211553 11.46211553 +N 13.7317744 12.12391889 12.12391889 +N 10.87909816 11.63671523 11.63671523 +C 13.04555946 11.05493944 11.05493944 +H 13.54837258 10.74566946 10.74566946 +H 12.9281262 10.20097722 10.20097722 +H 14.39123796 12.62577031 12.62577031 +H 14.18700236 11.81626104 11.81626104 +H 10.9913457 12.62339309 12.62339309 +H 9.96035538 11.5650287 11.5650287 +""", +) + + +entry( + index = 184, + label = "C=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.92579,0.0807578,-0.000104721,7.29741e-08,-2.05876e-11,-93136.4,44.6058], Tmin=(298.15,'K'), Tmax=(839.001,'K')), NASAPolynomial(coeffs=[5.74398,0.0346564,-2.22992e-05,7.48168e-09,-1.07259e-12,-94759,-0.34776], Tmin=(839.001,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-775.679,'kJ/mol'), Cp0=(0.000344932,'J/(mol*K)'), CpInf=(0.00267151,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -181.84944829639133 [kcal/mol] +Sf298: 83.97805820794485 [cal/(mol-K)] +O 10.85538856 9.94686687 9.94686687 +O 13.47161494 10.76240492 10.76240492 +O 15.59686226 11.25800226 11.25800226 +O 14.17123347 12.36973004 12.36973004 +C 11.93429313 10.06116405 10.06116405 +C 14.38692322 11.55178831 11.55178831 +C 12.12447415 10.87805435 10.87805435 +H 12.85454241 9.57856458 9.57856458 +H 11.86945538 11.92260782 11.92260782 +H 11.48121153 10.47917688 10.47917688 +H 16.23836337 11.81835839 11.81835839 +""", +) + + +entry( + index = 185, + label = "CC=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.41169,0.087736,-8.70994e-05,5.03299e-08,-1.24086e-11,-24375.2,48.7743], Tmin=(298.15,'K'), Tmax=(917.673,'K')), NASAPolynomial(coeffs=[2.52487,0.0531423,-3.05544e-05,9.25196e-09,-1.21794e-12,-25831.9,11.1667], Tmin=(917.673,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.17,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.24308217797478 [kcal/mol] +Sf298: 80.76173064254392 [cal/(mol-K)] +O 14.5262912 10.57438693 10.57438693 +C 14.15081456 11.02238501 11.02238501 +C 14.85048564 12.33087594 12.33087594 +C 10.36903806 11.98611834 11.98611834 +C 12.64564989 11.05534512 11.05534512 +C 11.86811744 12.03295638 12.03295638 +H 14.47087029 10.25000017 10.25000017 +H 15.93420345 12.20185713 12.20185713 +H 14.6128983 12.63877236 12.63877236 +H 14.55881858 13.12594466 13.12594466 +H 10.01848702 12.02249218 12.02249218 +H 9.97723993 11.07768497 11.07768497 +H 9.92735749 12.84906527 12.84906527 +H 12.18646497 10.15349995 10.15349995 +H 12.32462715 12.93482939 12.93482939 +H 15.47006715 10.36512647 10.36512647 +""", +) + + +entry( + index = 186, + label = "CC(C)=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15322,0.07903,-8.56373e-05,5.52327e-08,-1.51851e-11,-22822.2,44.4492], Tmin=(298.15,'K'), Tmax=(840.657,'K')), NASAPolynomial(coeffs=[2.96529,0.0451622,-2.52125e-05,7.3187e-09,-9.3753e-13,-24019.2,11.3414], Tmin=(840.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.337,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.13758136400344 [kcal/mol] +Sf298: 81.46291922914578 [cal/(mol-K)] +O 14.48820027 13.92707705 13.92707705 +C 10.87021129 13.0949052 13.0949052 +C 10.90139112 10.84319513 10.84319513 +C 11.56536172 12.17949086 12.17949086 +C 12.70291049 12.47562295 12.47562295 +C 13.46116262 13.72079425 13.72079425 +H 10.77549004 12.60199671 12.60199671 +H 11.36890884 14.04852066 14.04852066 +H 9.84959339 13.29128953 13.29128953 +H 9.87075166 10.97244054 10.97244054 +H 10.84013513 10.31099573 10.31099573 +H 11.43646495 10.21690976 10.21690976 +H 13.12756743 11.74215229 11.74215229 +H 13.07606029 14.506199 14.506199 +""", +) + + +entry( + index = 187, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27632,0.0338681,-4.78376e-05,3.8772e-08,-1.25569e-11,11867.4,27.5566], Tmin=(298.15,'K'), Tmax=(759.294,'K')), NASAPolynomial(coeffs=[2.8675,0.0120392,-4.71614e-06,9.12712e-10,-9.21201e-14,11238.1,8.70597], Tmin=(759.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.4509,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137895,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.11716886622939 [kcal/mol] +Sf298: 56.77688731546938 [cal/(mol-K)] +N 11.91379064 10.41331467 10.41331467 +N 10.53959479 10.39757587 10.39757587 +H 12.17634269 11.3299978 11.3299978 +H 12.49621295 10.23090437 10.23090437 +H 10.22618391 11.32840379 11.32840379 +H 9.96882859 10.10460534 10.10460534 +""", +) + + +entry( + index = 188, + label = "CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70079,0.052378,-5.5102e-05,3.55832e-08,-9.94152e-12,-25606.9,37.466], Tmin=(298.15,'K'), Tmax=(825.452,'K')), NASAPolynomial(coeffs=[1.65196,0.0312866,-1.67774e-05,4.63284e-09,-5.6834e-13,-26325.5,17.3012], Tmin=(825.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.915,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00241226,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.69973846664274 [kcal/mol] +Sf298: 70.61663868557238 [cal/(mol-K)] +O 14.01373155 11.8804191 11.8804191 +C 11.93658064 11.23027008 11.23027008 +C 10.61551176 11.14116359 11.14116359 +C 13.13150727 11.0603268 11.0603268 +H 11.9700891 10.41767107 10.41767107 +H 12.02609816 12.17981737 12.17981737 +H 10.52879795 11.96736072 11.96736072 +H 9.76445831 11.18499611 11.18499611 +H 10.54774572 10.20518057 10.20518057 +H 13.1568125 10.09514873 10.09514873 +""", +) + + +entry( + index = 189, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69833,0.0435175,-5.25241e-05,3.34467e-08,-8.58933e-12,10036,9.02825], Tmin=(298.15,'K'), Tmax=(910.233,'K')), NASAPolynomial(coeffs=[2.74171,0.0196112,-1.3128e-05,4.59221e-09,-6.64252e-13,9045.66,-16.7051], Tmin=(910.233,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.2087,'kJ/mol'), Cp0=(7.94614e-08,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.387781195088923 [kcal/mol] +Sf298: 9.08109500916419 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03038269 1.64538223 12.62076846 +Pt 2.85504181 1.64960188 12.62815512 +Pt 5.65598991 1.65089677 12.63788927 +Pt 1.42391049 4.08339651 12.57364967 +Pt 4.2583018 4.07321507 12.63845786 +Pt 7.07164244 4.08189335 12.61185827 +Pt 2.83330289 6.53877761 12.57527676 +Pt 5.65634818 6.5110489 12.61611285 +Pt 8.49419734 6.54688624 12.57360617 +Pt 0.00120765 -0.00425183 14.92757592 +Pt 2.8163216 -0.02877816 14.90440794 +Pt 5.68161514 -0.02623921 14.89240832 +Pt 1.38262432 2.45292093 14.90538802 +Pt 4.11899562 2.38007116 15.08683838 +Pt 7.14823152 2.44645667 15.03574285 +Pt 2.82429233 4.92901145 14.89637542 +Pt 5.70655267 4.96401438 15.02165225 +Pt 8.55376275 4.93566848 14.87879713 +C 4.08821618 2.32152952 17.26474381 +C 5.21445285 2.95642666 16.74125024 +C 6.33815711 3.67729932 16.5761077 +H 4.16159192 1.30550454 17.63860482 +H 3.28609595 2.92553774 17.68004326 +H 6.96745543 4.03972599 17.38244097 +""", +) + + +entry( + index = 190, + label = "ONN=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.42271,0.050779,-6.92012e-05,4.97967e-08,-1.42922e-11,15450.9,34.4888], Tmin=(298.15,'K'), Tmax=(834.735,'K')), NASAPolynomial(coeffs=[4.22086,0.0189438,-1.19948e-05,4.10907e-09,-6.09058e-13,14341.7,3.6374], Tmin=(834.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(127.699,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016375,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.718590571133404 [kcal/mol] +Sf298: 65.88964306741968 [cal/(mol-K)] +O 10.19577428 11.68094335 11.68094335 +N 10.6466304 10.67614522 10.67614522 +N 11.96532978 10.48700366 10.48700366 +N 12.64952359 11.44517822 11.44517822 +H 10.1437944 9.81291402 9.81291402 +H 11.04544554 12.14820456 12.14820456 +H 13.62548635 11.23831913 11.23831913 +""", +) + + +entry( + index = 191, + label = "CCOC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81746,0.0607889,-7.42771e-05,5.2498e-08,-1.53818e-11,-10248,37.4777], Tmin=(298.15,'K'), Tmax=(808.33,'K')), NASAPolynomial(coeffs=[3.48357,0.0296082,-1.64152e-05,4.7762e-09,-6.22311e-13,-11266.6,8.4197], Tmin=(808.33,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-86.0753,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241313,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.780303980365968 [kcal/mol] +Sf298: 72.88312643707731 [cal/(mol-K)] +O 12.55019108 10.11825939 10.11825939 +N 14.50938949 11.14152443 11.14152443 +C 11.21370045 10.67370083 10.67370083 +C 11.05710083 12.10083967 12.10083967 +C 13.56383933 10.67173646 10.67173646 +H 11.11637006 10.57678566 10.57678566 +H 10.53044255 9.98768267 9.98768267 +H 10.04475802 12.44306566 12.44306566 +H 11.76100757 12.76726936 12.76726936 +H 11.20570184 12.17016161 12.17016161 +""", +) + + +entry( + index = 192, + label = "CC(C)OC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42355,0.0788969,-8.29081e-05,5.12311e-08,-1.34991e-11,-56023.5,45.4316], Tmin=(298.15,'K'), Tmax=(869.189,'K')), NASAPolynomial(coeffs=[2.69758,0.0461269,-2.63579e-05,7.8591e-09,-1.02482e-12,-57261.5,12.0743], Tmin=(869.189,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-467.639,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.25355975586675 [kcal/mol] +Sf298: 80.45298020667693 [cal/(mol-K)] +O 13.08242896 12.76675871 12.76675871 +O 14.57545144 12.43047947 12.43047947 +C 12.05026452 11.90697183 11.90697183 +C 10.91792267 12.8141124 12.8141124 +C 11.63522014 10.89118846 10.89118846 +C 14.25204795 12.92723201 12.92723201 +H 12.51212933 11.41084832 11.41084832 +H 11.26886962 13.52949413 13.52949413 +H 10.12231905 12.21486257 12.21486257 +H 10.49899888 13.36279535 13.36279535 +H 12.48519189 10.28191866 10.28191866 +H 10.86957323 10.22855843 10.22855843 +H 11.2227826 11.38963855 11.38963855 +H 14.88940211 13.60020109 13.60020109 +""", +) + + +entry( + index = 193, + label = "CNC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.73602,0.0496716,-6.93547e-05,5.56456e-08,-1.80809e-11,12084.3,32.1407], Tmin=(298.15,'K'), Tmax=(748.792,'K')), NASAPolynomial(coeffs=[3.8717,0.0197193,-9.36083e-06,2.23835e-09,-2.52036e-13,11244.4,6.70823], Tmin=(748.792,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.254,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.354067724197343 [kcal/mol] +Sf298: 68.4160949254719 [cal/(mol-K)] +N 12.0092119 11.59831981 11.59831981 +N 13.99241943 10.41003204 10.41003204 +C 10.66173918 11.06760242 11.06760242 +C 13.07013349 10.98977031 10.98977031 +H 10.63724577 10.01338704 10.01338704 +H 10.38215639 11.17698038 11.17698038 +H 9.95106329 11.60710476 11.60710476 +H 12.0807172 12.60589432 12.60589432 +""", +) + + +entry( + index = 194, + label = "NCOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17121,0.0707965,-7.76936e-05,4.83192e-08,-1.24996e-11,-15859.5,43.1182], Tmin=(298.15,'K'), Tmax=(894.773,'K')), NASAPolynomial(coeffs=[3.2196,0.0377561,-2.23039e-05,7.04959e-09,-9.68714e-13,-17182.1,8.28371], Tmin=(894.773,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.686,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.923655842573485 [kcal/mol] +Sf298: 74.32883707164682 [cal/(mol-K)] +O 12.98777618 10.30494932 10.30494932 +N 15.30722619 10.42072073 10.42072073 +C 14.0382301 11.03916589 11.03916589 +C 11.71427467 10.77629426 10.77629426 +C 11.27372818 11.83925963 11.83925963 +H 14.06097491 12.0604575 12.0604575 +H 13.77234723 11.05600064 11.05600064 +H 11.03740578 10.1488127 10.1488127 +H 15.31306515 9.47211749 9.47211749 +H 15.58311795 10.39814378 10.39814378 +H 10.2175033 12.06572203 12.06572203 +H 11.90616335 12.49450096 12.49450096 +""", +) + + +entry( + index = 195, + label = "NCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7576,0.0670911,-7.13628e-05,4.45618e-08,-1.18112e-11,-21634.9,42.3609], Tmin=(298.15,'K'), Tmax=(868.103,'K')), NASAPolynomial(coeffs=[2.4681,0.0384072,-2.1804e-05,6.50609e-09,-8.52747e-13,-22715.9,13.2055], Tmin=(868.103,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-181.436,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292949,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.385781029206036 [kcal/mol] +Sf298: 75.80751721261485 [cal/(mol-K)] +O 14.71087432 12.50986648 12.50986648 +N 10.5943661 11.6451867 11.6451867 +C 11.90303767 12.13322181 12.13322181 +C 12.89004029 10.97442883 10.97442883 +C 14.3137559 11.36822915 11.36822915 +H 12.27088213 12.86138207 12.86138207 +H 11.86382383 12.6479706 12.6479706 +H 12.9012872 10.40640947 10.40640947 +H 12.58253162 10.24507543 10.24507543 +H 9.96047312 12.42866479 12.42866479 +H 10.16675967 11.04356483 11.04356483 +H 15.01956404 10.51300853 10.51300853 +""", +) + + +entry( + index = 196, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.6904,0.0813687,-8.69142e-05,5.35361e-08,-1.39068e-11,-21267.8,46.3706], Tmin=(298.15,'K'), Tmax=(884.239,'K')), NASAPolynomial(coeffs=[3.13619,0.0459629,-2.68511e-05,8.25076e-09,-1.103e-12,-22651.9,9.57491], Tmin=(884.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.836,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.18830495459065 [kcal/mol] +Sf298: 80.44702791280821 [cal/(mol-K)] +O 12.07222105 12.751464 12.751464 +C 13.120765 11.08502876 11.08502876 +C 10.55990006 11.43663952 11.43663952 +C 11.93121746 11.85969899 11.85969899 +C 14.45578518 11.71005671 11.71005671 +C 15.40747274 11.88390305 11.88390305 +H 13.06602595 10.08572134 10.08572134 +H 12.96157728 10.92087662 10.92087662 +H 10.43157981 11.78413591 11.78413591 +H 9.78564399 11.87810979 11.87810979 +H 10.46286538 10.34821553 10.34821553 +H 14.62544189 12.03488499 12.03488499 +H 16.35857823 12.33533013 12.33533013 +H 15.2722802 11.58345189 11.58345189 +""", +) + + +entry( + index = 197, + label = "CC(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07874,0.0621207,-7.73156e-05,5.4194e-08,-1.55109e-11,-51695,37.6864], Tmin=(298.15,'K'), Tmax=(831.372,'K')), NASAPolynomial(coeffs=[4.01445,0.0279929,-1.57405e-05,4.81762e-09,-6.62971e-13,-52874.4,4.77583], Tmin=(831.372,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-430.871,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.22808006564003 [kcal/mol] +Sf298: 70.88963468899486 [cal/(mol-K)] +O 10.28946566 12.6053993 12.6053993 +O 10.09938062 10.30155834 10.30155834 +C 10.89623852 11.47850146 11.47850146 +C 12.32085515 11.25021876 11.25021876 +H 10.87391136 11.72126122 11.72126122 +H 12.32140143 11.00710381 11.00710381 +H 12.92327333 12.14770632 12.14770632 +H 12.7801867 10.4210495 10.4210495 +H 10.45305967 12.55923407 12.55923407 +H 10.22895429 9.91586381 9.91586381 +""", +) + + +entry( + index = 198, + label = "N=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60019,0.0560675,-7.33702e-05,5.21379e-08,-1.50198e-11,-36987,36.7794], Tmin=(298.15,'K'), Tmax=(824.611,'K')), NASAPolynomial(coeffs=[4.02827,0.0239158,-1.48876e-05,4.85899e-09,-6.86703e-13,-38080.2,6.07893], Tmin=(824.611,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-308.318,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189554,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.18931921948266 [kcal/mol] +Sf298: 71.23454136054124 [cal/(mol-K)] +O 12.4651286 12.00582703 12.00582703 +O 13.65421223 10.00784189 10.00784189 +N 10.81558013 10.33345168 10.33345168 +C 11.15494426 11.54307955 11.54307955 +C 13.59689194 11.19813727 11.19813727 +H 10.5129108 12.4182764 12.4182764 +H 14.4540984 11.88480895 11.88480895 +H 9.79907072 10.25741855 10.25741855 +""", +) + + +entry( + index = 199, + label = "C=CCC(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.62695,0.0867337,-8.28193e-05,4.55857e-08,-1.07175e-11,5390.17,50.6837], Tmin=(298.15,'K'), Tmax=(952.08,'K')), NASAPolynomial(coeffs=[2.14876,0.0540657,-3.13516e-05,9.5473e-09,-1.25451e-12,3909.54,13.5521], Tmin=(952.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0708,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00396424,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.749007511721299 [kcal/mol] +Sf298: 81.82655873569935 [cal/(mol-K)] +C 13.23523332 12.23920368 12.23920368 +C 10.95535102 13.33128111 13.33128111 +C 11.77815495 12.07384577 12.07384577 +C 14.08000539 12.95930463 12.95930463 +C 11.25126466 10.86013577 10.86013577 +C 15.17549198 12.44859683 12.44859683 +H 13.26544093 12.8124038 12.8124038 +H 13.67368914 11.26014404 11.26014404 +H 11.31041422 13.96993118 13.96993118 +H 11.01899125 13.92633385 13.92633385 +H 9.90614358 13.10074971 13.10074971 +H 13.76334527 13.96416672 13.96416672 +H 11.84724204 9.95992076 9.95992076 +H 10.20715511 10.72955298 10.72955298 +H 15.52498415 11.45070151 11.45070151 +H 15.75788736 13.00614561 13.00614561 +""", +) + + +entry( + index = 200, + label = "C=C(C)OCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.51045,0.096005,-9.92335e-05,6.01812e-08,-1.55888e-11,-36848.5,51.534], Tmin=(298.15,'K'), Tmax=(880.326,'K')), NASAPolynomial(coeffs=[3.08148,0.0569632,-3.27061e-05,9.79771e-09,-1.27986e-12,-38361.1,11.1785], Tmin=(880.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-308.726,'kJ/mol'), Cp0=(0.000344773,'J/(mol*K)'), CpInf=(0.00422245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.53595088495491 [kcal/mol] +Sf298: 89.1141139271855 [cal/(mol-K)] +O 14.92320232 12.35693428 12.35693428 +O 12.76534445 11.87848938 11.87848938 +C 13.92535045 12.36083472 12.36083472 +C 10.8808997 13.26145812 13.26145812 +C 16.20773617 12.68927556 12.68927556 +C 11.58576765 11.93465295 11.93465295 +C 11.13620318 10.81707252 10.81707252 +H 14.19619707 11.68885331 11.68885331 +H 13.76858724 13.38202945 13.38202945 +H 11.48851305 14.05121354 14.05121354 +H 10.68281216 13.55861812 13.55861812 +H 9.93564896 13.21080311 13.21080311 +H 16.8986428 12.64939756 12.64939756 +H 16.52655211 11.9743415 11.9743415 +H 16.22006912 13.70086374 13.70086374 +H 10.191153 10.80331892 10.80331892 +H 11.7049247 9.89876108 9.89876108 +""", +) + + +entry( + index = 201, + label = "CC(NN=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99871,0.0809578,-0.000102229,7.11611e-08,-2.01677e-11,-23216.3,43.8467], Tmin=(298.15,'K'), Tmax=(836.506,'K')), NASAPolynomial(coeffs=[5.3971,0.0360269,-2.16562e-05,6.94459e-09,-9.74912e-13,-24788.2,0.195112], Tmin=(836.506,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.393,'kJ/mol'), Cp0=(0.000344839,'J/(mol*K)'), CpInf=(0.00292937,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.892277003666585 [kcal/mol] +Sf298: 81.95212272790627 [cal/(mol-K)] +O 11.75933041 13.11997542 13.11997542 +O 15.02736636 10.64115353 10.64115353 +N 13.17588912 11.60405503 11.60405503 +N 13.82882424 10.76996172 10.76996172 +C 11.80470682 12.03708942 12.03708942 +C 10.93693914 10.92247054 10.92247054 +H 11.41880588 12.37158669 12.37158669 +H 9.9155486 11.29041129 11.29041129 +H 11.29549253 10.62156046 10.62156046 +H 10.95027844 10.0583353 10.0583353 +H 13.75082981 12.08588691 12.08588691 +H 12.17926176 13.89825705 13.89825705 +""", +) + + +entry( + index = 202, + label = "C=C(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72986,0.0595408,-8.40842e-05,6.21694e-08,-1.8183e-11,-42489,35.3483], Tmin=(298.15,'K'), Tmax=(825.664,'K')), NASAPolynomial(coeffs=[5.42106,0.0200498,-1.23345e-05,4.23191e-09,-6.38888e-13,-43834.9,-2.41306], Tmin=(825.664,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.067,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.04471185954614 [kcal/mol] +Sf298: 68.19750344669953 [cal/(mol-K)] +O 10.97118723 12.37662065 12.37662065 +O 10.4699745 10.22727909 10.22727909 +C 11.36323325 11.22705909 11.22705909 +C 12.45843832 11.07225627 11.07225627 +H 13.14386794 11.89146673 11.89146673 +H 12.66850286 10.11990072 10.11990072 +H 11.6231808 13.06889306 13.06889306 +H 9.7653403 10.57093703 10.57093703 +""", +) + + +entry( + index = 203, + label = "CNC(=O)C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30157,0.068181,-7.87938e-05,5.42832e-08,-1.57324e-11,-32304.6,40.8858], Tmin=(298.15,'K'), Tmax=(812.276,'K')), NASAPolynomial(coeffs=[3.249,0.0359189,-1.92085e-05,5.37268e-09,-6.76887e-13,-33368.6,10.646], Tmin=(812.276,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-269.702,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00292937,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.318294326551126 [kcal/mol] +Sf298: 78.18405069870025 [cal/(mol-K)] +O 12.44453237 12.3463285 12.3463285 +N 13.03191996 11.00777066 11.00777066 +C 14.47060003 11.07155797 11.07155797 +C 10.65865543 11.39455474 11.39455474 +C 12.11886462 11.64081813 11.64081813 +H 14.66284196 11.83790842 11.83790842 +H 14.86182237 10.11749226 10.11749226 +H 14.98449607 11.33272946 11.33272946 +H 10.5151209 10.91676814 10.91676814 +H 10.12939732 12.34700962 12.34700962 +H 10.21780733 10.75913868 10.75913868 +H 12.68814348 10.42589283 10.42589283 +""", +) + + +entry( + index = 204, + label = "CCC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58278,0.0914188,-0.00010618,7.14782e-08,-2.01295e-11,-49815.2,46.3233], Tmin=(298.15,'K'), Tmax=(830.993,'K')), NASAPolynomial(coeffs=[4.50605,0.0476702,-2.7212e-05,8.12639e-09,-1.07069e-12,-51325.8,4.15752], Tmin=(830.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-415.807,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.24067419672834 [kcal/mol] +Sf298: 86.11325704279699 [cal/(mol-K)] +O 14.6980691 10.04882627 10.04882627 +O 13.35954761 12.79527103 12.79527103 +C 12.09032154 11.12716963 11.12716963 +C 10.81081609 11.89758454 11.89758454 +C 15.89589889 11.50489764 11.50489764 +C 13.33956709 11.74920447 11.74920447 +C 14.67888025 10.99037264 10.99037264 +H 12.25278349 11.02399797 11.02399797 +H 12.04030028 10.09212355 10.09212355 +H 9.95730114 11.41425449 11.41425449 +H 10.62650904 11.93789754 11.93789754 +H 10.87092699 12.92569629 12.92569629 +H 16.74251498 10.85325963 10.85325963 +H 16.11699827 12.5240749 12.5240749 +H 15.70002832 11.56892382 11.56892382 +""", +) + + +entry( + index = 205, + label = "NOC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04687,0.0688022,-9.25745e-05,6.8182e-08,-2.02266e-11,19201.7,38.0325], Tmin=(298.15,'K'), Tmax=(809.603,'K')), NASAPolynomial(coeffs=[5.34741,0.0273281,-1.5732e-05,4.90523e-09,-6.86911e-13,17842.5,-0.692003], Tmin=(809.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(158.814,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241283,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.04966630502604 [kcal/mol] +Sf298: 74.77524857671101 [cal/(mol-K)] +O 13.80656693 12.08049872 12.08049872 +N 15.20515483 11.8073901 11.8073901 +C 12.92272262 11.220025 11.220025 +C 10.37846394 11.77757962 11.77757962 +C 11.65684846 11.52088484 11.52088484 +H 13.3460848 10.27674573 10.27674573 +H 15.36813929 10.85190084 10.85190084 +H 15.30188093 11.78682707 11.78682707 +H 9.94029938 12.27443119 12.27443119 +H 9.69865972 11.50655839 11.50655839 +""", +) + + +entry( + index = 206, + label = "C=CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.75374,0.0928722,-8.94477e-05,5.02252e-08,-1.21536e-11,-35712.2,52.9534], Tmin=(298.15,'K'), Tmax=(923.501,'K')), NASAPolynomial(coeffs=[2.11915,0.058772,-3.40603e-05,1.02415e-08,-1.32965e-12,-37166.4,15.5979], Tmin=(923.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-299.609,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00422202,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.56278483031159 [kcal/mol] +Sf298: 88.02768022017376 [cal/(mol-K)] +O 13.5212243 11.80211407 11.80211407 +O 15.74753663 11.21629883 11.21629883 +C 12.20323851 11.4253666 11.4253666 +C 14.46879534 10.74013524 10.74013524 +C 16.2259714 12.15305384 12.15305384 +C 11.30176823 12.61227234 12.61227234 +C 10.5691608 13.10552701 13.10552701 +H 11.83840468 10.59853567 10.59853567 +H 12.21877088 11.06725277 11.06725277 +H 14.2686526 9.94716838 9.94716838 +H 14.39774284 10.33514038 10.33514038 +H 16.18813391 11.71375473 11.71375473 +H 17.25914275 12.36791972 12.36791972 +H 15.63872228 13.07357725 13.07357725 +H 11.26027132 13.06267221 13.06267221 +H 10.59964895 12.67443925 12.67443925 +H 9.90632022 13.94933372 13.94933372 +""", +) + + +entry( + index = 207, + label = "CN=NON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56131,0.0678849,-9.48366e-05,7.36222e-08,-2.30248e-11,19880.5,36.4482], Tmin=(298.15,'K'), Tmax=(773.878,'K')), NASAPolynomial(coeffs=[5.51544,0.0261413,-1.39321e-05,3.93169e-09,-5.13264e-13,18630.3,-0.447736], Tmin=(773.878,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(164.849,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.58431369859792 [kcal/mol] +Sf298: 76.46563349399186 [cal/(mol-K)] +O 11.80679919 9.84062192 9.84062192 +N 10.58308474 10.51930752 10.51930752 +N 13.96918667 10.17955564 10.17955564 +N 12.93311654 10.79691961 10.79691961 +C 15.16367119 11.03707094 11.03707094 +H 15.66976515 10.93603297 10.93603297 +H 14.92839085 12.08457602 12.08457602 +H 15.82766818 10.63936741 10.63936741 +H 10.50676676 11.26526273 11.26526273 +H 10.6924745 10.97123434 10.97123434 +""", +) + + +entry( + index = 208, + label = "CC=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49217,0.0642907,-7.14299e-05,4.5887e-08,-1.23835e-11,21566.6,40.9219], Tmin=(298.15,'K'), Tmax=(859.041,'K')), NASAPolynomial(coeffs=[2.80395,0.0349723,-2.02337e-05,6.15383e-09,-8.19734e-13,20484.9,11.5037], Tmin=(859.041,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(177.93,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267139,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.37803199149263 [kcal/mol] +Sf298: 74.30963264956462 [cal/(mol-K)] +N 13.74907683 12.44717088 12.44717088 +N 15.01359058 12.40968019 12.40968019 +C 10.81489874 12.15037601 12.15037601 +C 11.82077529 11.04548368 11.04548368 +C 13.16032713 11.17344506 11.17344506 +H 11.27944468 13.13244663 13.13244663 +H 10.12537012 12.04619948 12.04619948 +H 10.20126549 12.09060379 12.09060379 +H 11.42396349 10.03586562 10.03586562 +H 13.82600175 10.31229267 10.31229267 +H 15.32265209 13.39329738 13.39329738 +""", +) + + +entry( + index = 209, + label = "NON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.79403,0.0463897,-6.68671e-05,5.25764e-08,-1.64279e-11,12147.9,30.8794], Tmin=(298.15,'K'), Tmax=(780.83,'K')), NASAPolynomial(coeffs=[4.2035,0.0156675,-7.85211e-06,2.19273e-09,-2.97391e-13,11211.2,3.42819], Tmin=(780.83,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.67,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.189637731106142 [kcal/mol] +Sf298: 63.481528956368756 [cal/(mol-K)] +O 11.70633418 9.82947176 9.82947176 +N 12.85059644 10.63522172 10.63522172 +N 10.50108913 10.57121543 10.57121543 +H 12.57297607 11.19939715 11.19939715 +H 13.00879239 11.28205379 11.28205379 +H 10.29601913 11.13393385 11.13393385 +H 10.72971245 11.22306422 11.22306422 +""", +) + + +entry( + index = 210, + label = "CC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88427,0.0775134,-9.45552e-05,6.47148e-08,-1.82138e-11,-75725,43.788], Tmin=(298.15,'K'), Tmax=(837.467,'K')), NASAPolynomial(coeffs=[4.61517,0.0369208,-2.1855e-05,6.8465e-09,-9.4036e-13,-77148.8,4.29], Tmin=(837.467,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-630.974,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00292921,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -147.36302166611534 [kcal/mol] +Sf298: 81.6632325593882 [cal/(mol-K)] +O 12.30436852 11.85670591 11.85670591 +O 10.06539663 12.25945027 12.25945027 +O 13.10082225 9.94260326 9.94260326 +C 10.93405547 11.36602766 11.36602766 +C 14.66433349 11.64138148 11.64138148 +C 13.30294832 11.02879586 11.02879586 +H 10.76365288 11.26758173 11.26758173 +H 10.82914373 10.40293692 10.40293692 +H 14.64003641 12.41743729 12.41743729 +H 15.36282046 10.85359601 10.85359601 +H 15.0117929 12.0826171 12.0826171 +H 10.05380433 13.08537448 13.08537448 +""", +) + + +entry( + index = 211, + label = "C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91202,0.0751885,-6.69958e-05,3.52754e-08,-8.10845e-12,-3372.29,46.4618], Tmin=(298.15,'K'), Tmax=(958.457,'K')), NASAPolynomial(coeffs=[1.05597,0.0502765,-2.79999e-05,8.14552e-09,-1.03049e-12,-4516.05,17.9243], Tmin=(958.457,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.459,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370572,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.019716371701169 [kcal/mol] +Sf298: 75.91964243835189 [cal/(mol-K)] +C 11.43871708 12.16875964 12.16875964 +C 11.07893669 12.66507715 12.66507715 +C 12.00398817 13.30885499 13.30885499 +C 12.33272547 10.95594126 10.95594126 +C 13.5593922 10.81385006 10.81385006 +H 10.50070932 11.83219435 11.83219435 +H 11.96994841 13.04236398 13.04236398 +H 10.34581077 13.47447962 13.47447962 +H 10.65745642 11.86187965 11.86187965 +H 12.21658723 12.98483545 12.98483545 +H 12.9304134 13.69893085 13.69893085 +H 11.28980963 14.13388581 14.13388581 +H 11.91186814 10.12827248 10.12827248 +H 14.12148473 9.89983583 9.89983583 +H 14.04633079 11.58853893 11.58853893 +""", +) + + +entry( + index = 212, + label = "C=C(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.39505,0.0903929,-9.39514e-05,5.65907e-08,-1.44103e-11,-25599.3,48.6391], Tmin=(298.15,'K'), Tmax=(899.104,'K')), NASAPolynomial(coeffs=[3.2238,0.0520484,-2.99797e-05,9.15663e-09,-1.22089e-12,-27149.1,7.97484], Tmin=(899.104,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.246,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039641,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.52868157797132 [kcal/mol] +Sf298: 81.75209635154964 [cal/(mol-K)] +O 13.58169551 11.50432192 11.50432192 +C 13.30004438 11.54718867 11.54718867 +C 14.15957991 12.67290543 12.67290543 +C 11.13685425 12.94047422 12.94047422 +C 11.81106997 11.72016744 11.72016744 +C 11.15080293 10.80274553 10.80274553 +H 13.61729209 10.59967875 10.59967875 +H 13.99974691 12.76158893 12.76158893 +H 15.21376728 12.45623873 12.45623873 +H 13.92258875 13.62689019 13.62689019 +H 10.05989119 12.9114418 12.9114418 +H 11.32679981 13.02263628 13.02263628 +H 11.52437434 13.85575087 13.85575087 +H 10.09275754 10.89696474 10.89696474 +H 11.65526243 9.93060892 9.93060892 +H 13.07178584 10.77430541 10.77430541 +""", +) + + +entry( + index = 213, + label = "CCOOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.20969,0.087194,-8.67027e-05,5.07803e-08,-1.2775e-11,-26423.9,48.9645], Tmin=(298.15,'K'), Tmax=(899.205,'K')), NASAPolynomial(coeffs=[2.37467,0.0534578,-3.04292e-05,9.06175e-09,-1.17688e-12,-27787.9,13.1797], Tmin=(899.205,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-222.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396366,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.2340115558505 [kcal/mol] +Sf298: 83.14695667349096 [cal/(mol-K)] +O 13.23854971 10.83111055 10.83111055 +O 12.93570077 12.24262957 12.24262957 +C 14.56569314 10.8578345 10.8578345 +C 11.60505122 12.50802029 12.50802029 +C 15.63825495 11.16198314 11.16198314 +C 10.52576875 11.7679017 11.7679017 +H 14.67215383 9.83921578 9.83921578 +H 14.61152124 11.55824854 11.55824854 +H 11.54062565 12.29872623 12.29872623 +H 11.52329725 13.59072321 13.59072321 +H 16.62774627 11.05309034 11.05309034 +H 15.56442955 10.47203794 10.47203794 +H 15.54265655 12.18123296 12.18123296 +H 10.60531128 11.98262181 11.98262181 +H 10.61177171 10.69111816 10.69111816 +H 9.53836222 12.08432069 12.08432069 +""", +) + + +entry( + index = 214, + label = "NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09092,0.050674,-7.2293e-05,5.48273e-08,-1.65369e-11,12660.9,33.4279], Tmin=(298.15,'K'), Tmax=(801.674,'K')), NASAPolynomial(coeffs=[4.53876,0.0175944,-1.03974e-05,3.35475e-09,-4.85128e-13,11598,2.90913], Tmin=(801.674,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.793,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163725,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.32501717989121 [kcal/mol] +Sf298: 67.28217607810694 [cal/(mol-K)] +O 12.68840482 9.9781802 9.9781802 +N 11.73133128 11.93095307 11.93095307 +N 10.45270374 11.38644546 11.38644546 +N 12.86785407 11.20234153 11.20234153 +H 11.86845833 12.90345378 12.90345378 +H 10.63792473 10.40897412 10.40897412 +H 9.93451701 11.37229174 11.37229174 +""", +) + + +entry( + index = 215, + label = "C=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3467,0.0451792,-6.91335e-05,5.62101e-08,-1.81323e-11,17068.4,30.3216], Tmin=(298.15,'K'), Tmax=(755.186,'K')), NASAPolynomial(coeffs=[4.4462,0.0144978,-8.19588e-06,2.41862e-09,-3.26013e-13,16193.5,4.00045], Tmin=(755.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(141.925,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.09886900527597 [kcal/mol] +Sf298: 66.57766715046189 [cal/(mol-K)] +O 13.91587248 11.1894747 11.1894747 +N 12.03631514 10.04205724 10.04205724 +N 13.17183007 10.50292013 10.50292013 +C 10.93820123 10.67905539 10.67905539 +H 10.84084484 11.64765926 11.64765926 +H 10.05966088 10.23365876 10.23365876 +""", +) + + +entry( + index = 216, + label = "NCC(C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91309,0.0795737,-7.32819e-05,4.08835e-08,-9.99708e-12,-9543.5,46.978], Tmin=(298.15,'K'), Tmax=(913.175,'K')), NASAPolynomial(coeffs=[1.33762,0.0521945,-2.831e-05,8.05282e-09,-1.00934e-12,-10685.1,17.3894], Tmin=(913.175,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.6321,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396409,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.986885395101515 [kcal/mol] +Sf298: 79.06624872474846 [cal/(mol-K)] +N 9.90287084 12.41420921 12.41420921 +C 12.33823511 11.69157322 11.69157322 +C 11.14037705 11.80787635 11.80787635 +C 13.47149801 10.89483832 10.89483832 +C 12.83147112 13.0643823 13.0643823 +H 11.99327449 11.12712048 11.12712048 +H 10.88401285 10.80694967 10.80694967 +H 11.45193403 12.38570862 12.38570862 +H 13.85703965 11.423125 11.423125 +H 14.30596791 10.74325739 10.74325739 +H 13.12367057 9.91183036 9.91183036 +H 13.68265356 12.96220027 12.96220027 +H 13.15455813 13.67551126 13.67551126 +H 12.05341292 13.61574816 13.61574816 +H 9.57120593 11.91325663 11.91325663 +H 10.06083706 13.37408586 13.37408586 +""", +) + + +entry( + index = 217, + label = "NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88257,0.0662751,-9.35747e-05,7.00299e-08,-2.08234e-11,-41328.7,37.478], Tmin=(298.15,'K'), Tmax=(812.227,'K')), NASAPolynomial(coeffs=[5.8917,0.023066,-1.37806e-05,4.53865e-09,-6.66293e-13,-42754.1,-3.02838], Tmin=(812.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-344.376,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215481,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.37318728578143 [kcal/mol] +Sf298: 73.97859592442617 [cal/(mol-K)] +O 14.25166031 10.73411888 10.73411888 +O 13.50374279 12.9023465 12.9023465 +N 12.04823482 11.09406834 11.09406834 +N 10.87848778 11.8590651 11.8590651 +C 13.27133158 11.7119628 11.7119628 +H 12.02934628 10.09197131 10.09197131 +H 10.44674307 11.70157336 11.70157336 +H 10.22560087 11.60144679 11.60144679 +H 15.0915312 11.21439643 11.21439643 +""", +) + + +entry( + index = 218, + label = "CN=NOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5869,0.0710681,-9.94456e-05,7.67512e-08,-2.39376e-11,-19134.6,37.6262], Tmin=(298.15,'K'), Tmax=(772.465,'K')), NASAPolynomial(coeffs=[5.71363,0.0280862,-1.5982e-05,4.71917e-09,-6.25306e-13,-20417,-0.276155], Tmin=(772.465,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.487,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.75054392047458 [kcal/mol] +Sf298: 80.04656454075672 [cal/(mol-K)] +O 13.88590051 11.01115799 11.01115799 +O 14.72212051 9.30936442 9.30936442 +N 11.7512661 11.5103784 11.5103784 +N 12.51713357 10.74940718 10.74940718 +C 10.36776797 11.37541984 11.37541984 +C 14.84951046 10.18621985 10.18621985 +H 10.07107846 12.35121058 12.35121058 +H 10.26216844 10.60553291 10.60553291 +H 9.74379103 11.15046065 11.15046065 +H 15.79584232 10.4790045 10.4790045 +""", +) + + +entry( + index = 219, + label = "O=CON=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.725526,0.0525519,-9.15214e-05,8.12413e-08,-2.81042e-11,-38572.1,29.22], Tmin=(298.15,'K'), Tmax=(712.87,'K')), NASAPolynomial(coeffs=[6.47761,0.0121345,-6.47659e-06,1.70891e-09,-2.12726e-13,-39599.1,-3.09305], Tmin=(712.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.015,'kJ/mol'), Cp0=(0.00034475,'J/(mol*K)'), CpInf=(0.00137857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.75577029805926 [kcal/mol] +Sf298: 74.2114633760356 [cal/(mol-K)] +O 11.98380225 10.16910461 10.16910461 +O 10.54793045 11.79335404 11.79335404 +O 14.23206311 10.53716648 10.53716648 +N 13.24867891 11.02155513 11.02155513 +C 10.77228731 10.72382777 10.72382777 +H 9.99337828 10.02469142 10.02469142 +""", +) + + +entry( + index = 220, + label = "CC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42762,0.0593072,-5.65388e-05,3.32508e-08,-8.59935e-12,-1918.86,40.3895], Tmin=(298.15,'K'), Tmax=(872.437,'K')), NASAPolynomial(coeffs=[1.14954,0.0383219,-2.04589e-05,5.68106e-09,-6.99248e-13,-2717.53,18.9319], Tmin=(872.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.4352,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292986,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.4787912805449244 [kcal/mol] +Sf298: 72.1385185591741 [cal/(mol-K)] +C 10.91249124 11.17659862 11.17659862 +C 14.07969284 11.56495457 11.56495457 +C 11.90175612 10.51594025 10.51594025 +C 13.23013829 10.67899865 10.67899865 +H 11.37710895 11.84666866 11.84666866 +H 10.34255082 10.42513629 10.42513629 +H 10.18233772 11.75559477 11.75559477 +H 14.80184016 10.96915512 10.96915512 +H 13.50323665 12.15641109 12.15641109 +H 14.6669009 12.25631386 12.25631386 +H 11.4682153 9.82003535 9.82003535 +H 13.7823168 10.10484284 10.10484284 +""", +) + + +entry( + index = 221, + label = "CC(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22263,0.0923104,-0.000103115,6.51782e-08,-1.71659e-11,-84269.3,49.229], Tmin=(298.15,'K'), Tmax=(878.933,'K')), NASAPolynomial(coeffs=[4.26342,0.049139,-2.94374e-05,9.29309e-09,-1.26992e-12,-85936.8,4.68857], Tmin=(878.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-702.83,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00370573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -163.97633877352249 [kcal/mol] +Sf298: 85.3430780053703 [cal/(mol-K)] +O 12.83212346 11.96626029 11.96626029 +O 14.92636282 12.56901672 12.56901672 +O 14.42437752 10.40599362 10.40599362 +C 11.72164879 11.00439776 11.00439776 +C 11.10820441 10.77656149 10.77656149 +C 10.7582018 11.61643622 11.61643622 +C 14.07649116 11.52305111 11.52305111 +H 12.14840921 10.0796473 10.0796473 +H 10.7376554 11.71562843 11.71562843 +H 10.27046067 10.08012636 10.08012636 +H 11.8404856 10.35280501 10.35280501 +H 11.25280519 11.78949566 11.78949566 +H 10.36749592 12.56835481 12.56835481 +H 9.91787358 10.93881287 10.93881287 +H 15.81464866 12.22443278 12.22443278 +""", +) + + +entry( + index = 222, + label = "CNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37782,0.0619093,-6.97073e-05,4.57331e-08,-1.25132e-11,23030.5,39.1644], Tmin=(298.15,'K'), Tmax=(856.443,'K')), NASAPolynomial(coeffs=[2.97504,0.0322384,-1.77409e-05,5.28186e-09,-7.05257e-13,21942.3,9.50002], Tmin=(856.443,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(190.145,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.17417102701475 [kcal/mol] +Sf298: 70.8503593144359 [cal/(mol-K)] +N 11.70080146 10.4344976 10.4344976 +N 12.93679369 10.55195779 10.55195779 +N 13.68589618 11.7588117 11.7588117 +C 10.82261533 11.61346474 11.61346474 +H 9.93202802 11.37853507 11.37853507 +H 11.27951396 12.52617254 12.52617254 +H 10.5053816 11.79742353 11.79742353 +H 11.94579261 10.20521142 10.20521142 +H 12.68713655 10.5723015 10.5723015 +H 14.66367547 11.48882892 11.48882892 +H 13.56889574 12.48975198 12.48975198 +""", +) + + +entry( + index = 223, + label = "NCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34289,0.0630776,-9.24262e-05,7.3203e-08,-2.29953e-11,-17846,34.519], Tmin=(298.15,'K'), Tmax=(776.872,'K')), NASAPolynomial(coeffs=[5.88468,0.0207177,-1.06417e-05,3.02453e-09,-4.13009e-13,-19124.4,-3.09751], Tmin=(776.872,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.75,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215415,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.64030222868014 [kcal/mol] +Sf298: 72.46332743937909 [cal/(mol-K)] +O 13.01868508 11.23215162 11.23215162 +O 14.31835593 11.01615119 11.01615119 +N 10.75210555 11.30266144 11.30266144 +C 11.99485651 11.12855546 11.12855546 +H 12.09285961 10.14439009 10.14439009 +H 12.18925882 11.90897795 11.90897795 +H 10.25172665 12.15105701 12.15105701 +H 10.15556743 10.49558691 10.49558691 +H 14.74137759 11.86959167 11.86959167 +""", +) + + +entry( + index = 224, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.943221,0.0320795,-5.09316e-05,4.36591e-08,-1.46338e-11,-4596.35,25.9654], Tmin=(298.15,'K'), Tmax=(739.916,'K')), NASAPolynomial(coeffs=[3.42965,0.008438,-3.00074e-06,4.70221e-10,-4.02546e-14,-5243.41,6.18638], Tmin=(739.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.1944,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.597317172026794 [kcal/mol] +Sf298: 56.131278514602855 [cal/(mol-K)] +O 11.95955963 10.46354212 10.46354212 +N 10.52531942 10.69498338 10.69498338 +H 10.40640734 11.65129578 11.65129578 +H 10.17772913 10.07620512 10.07620512 +H 12.34136043 10.62422469 10.62422469 +""", +) + + +entry( + index = 225, + label = "ON=CC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62716,0.0658672,-7.95278e-05,5.25205e-08,-1.41409e-11,955.137,40.4422], Tmin=(298.15,'K'), Tmax=(872.428,'K')), NASAPolynomial(coeffs=[4.03651,0.0307244,-1.90957e-05,6.33385e-09,-9.03659e-13,-381.85,4.51659], Tmin=(872.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.49182,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.3604264712949545 [kcal/mol] +Sf298: 72.15674379199588 [cal/(mol-K)] +O 14.67943349 11.78353801 11.78353801 +N 14.22598599 10.84614778 10.84614778 +C 11.96067421 11.51425561 11.51425561 +C 12.93656013 10.77882802 10.77882802 +C 10.63854521 11.31400072 11.31400072 +H 12.33614413 12.24198609 12.24198609 +H 12.57996249 10.06313422 10.06313422 +H 9.92585418 11.86895817 11.86895817 +H 10.23557608 10.58831831 10.58831831 +H 15.63846279 11.7134038 11.7134038 +""", +) + + +entry( + index = 226, + label = "CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27862,0.0550723,-5.22491e-05,3.0035e-08,-7.5535e-12,1198.24,39.7705], Tmin=(298.15,'K'), Tmax=(892.665,'K')), NASAPolynomial(coeffs=[1.07229,0.0355732,-1.9479e-05,5.55797e-09,-6.97469e-13,421.573,19.2745], Tmin=(892.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.49839,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267165,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.493672430966888 [kcal/mol] +Sf298: 70.41380124912067 [cal/(mol-K)] +N 9.77048478 10.97220996 10.97220996 +C 12.02623572 11.57931908 11.57931908 +C 13.30925573 11.2648732 11.2648732 +C 10.8239031 11.69130464 11.69130464 +H 12.1517826 12.53484661 12.53484661 +H 11.84652547 10.81111453 10.81111453 +H 13.24711981 10.27668418 10.27668418 +H 14.18008469 11.28279347 11.28279347 +H 13.47210651 11.99638423 11.99638423 +H 10.88118345 12.48614834 12.48614834 +H 9.81259469 10.25601414 10.25601414 +""", +) + + +entry( + index = 227, + label = "O=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.517779,0.0452883,-8.17763e-05,7.36694e-08,-2.56462e-11,-30882.9,24.8581], Tmin=(298.15,'K'), Tmax=(711.266,'K')), NASAPolynomial(coeffs=[6.01059,0.00857385,-4.34803e-06,1.09552e-09,-1.37259e-13,-31811.5,-4.41321], Tmin=(711.266,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-256.084,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.85002310432393 [kcal/mol] +Sf298: 64.33065814040505 [cal/(mol-K)] +O 14.90608893 10.07072844 10.07072844 +O 10.07637169 10.76373499 10.76373499 +C 12.51597037 10.56643487 10.56643487 +C 13.7578236 10.29417941 10.29417941 +C 11.24358515 10.65590167 10.65590167 +""", +) + + +entry( + index = 228, + label = "CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72402,0.0807373,-7.44288e-05,4.19885e-08,-1.05316e-11,-45068.6,48.212], Tmin=(298.15,'K'), Tmax=(883.577,'K')), NASAPolynomial(coeffs=[1.06142,0.0545443,-2.99591e-05,8.43329e-09,-1.03679e-12,-46090.9,21.0171], Tmin=(883.577,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-376.799,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0039642,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.38432188225202 [kcal/mol] +Sf298: 84.26419988790991 [cal/(mol-K)] +O 13.15910275 11.60153666 11.60153666 +O 15.3658306 11.46057103 11.46057103 +C 12.01233624 11.25540621 11.25540621 +C 10.78029568 11.81982304 11.81982304 +C 14.35916936 11.13316889 11.13316889 +C 16.66576693 11.1270668 11.1270668 +H 12.11621536 11.6649216 11.6649216 +H 11.94058918 10.16056042 10.16056042 +H 9.88282092 11.54378091 11.54378091 +H 10.69320904 11.42865757 11.42865757 +H 10.83447192 12.90812149 12.90812149 +H 14.5566801 11.62358769 11.62358769 +H 14.31732268 10.03696433 10.03696433 +H 17.36385541 11.40442624 11.40442624 +H 16.91145463 11.68275446 11.68275446 +H 16.75905439 10.05153268 10.05153268 +""", +) + + +entry( + index = 229, + label = "C=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9273,0.0685777,-7.3429e-05,4.55353e-08,-1.19096e-11,10756.7,41.9635], Tmin=(298.15,'K'), Tmax=(880.079,'K')), NASAPolynomial(coeffs=[2.67304,0.0385785,-2.22978e-05,6.80248e-09,-9.0686e-13,9594.97,10.9639], Tmin=(880.079,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.7712,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.98123673018853 [kcal/mol] +Sf298: 73.81121913709553 [cal/(mol-K)] +N 13.29602559 11.05694798 11.05694798 +C 10.97696245 10.6285594 10.6285594 +C 12.11620296 11.6074216 11.6074216 +C 12.01520834 12.9085794 12.9085794 +C 14.39065848 11.11860785 11.11860785 +H 10.76956109 10.19660161 10.19660161 +H 11.2358314 9.7993286 9.7993286 +H 10.07618217 11.11152198 11.11152198 +H 12.85023385 13.58769198 13.58769198 +H 11.07440202 13.32694062 13.32694062 +H 15.2982698 10.73290109 10.73290109 +H 14.46869213 11.55227081 11.55227081 +""", +) + + +entry( + index = 230, + label = "C=COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.14653,0.0829974,-8.73818e-05,5.17599e-08,-1.28125e-11,-39103,48.0351], Tmin=(298.15,'K'), Tmax=(923.352,'K')), NASAPolynomial(coeffs=[3.27417,0.0465188,-2.81221e-05,8.97426e-09,-1.22824e-12,-40658.1,8.0816], Tmin=(923.352,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-327.507,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034472,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.77104102280228 [kcal/mol] +Sf298: 79.48728092390115 [cal/(mol-K)] +O 13.33991983 12.45081458 12.45081458 +O 16.03370593 11.89085545 11.89085545 +C 13.7215949 11.15225058 11.15225058 +C 15.19640785 10.96841258 10.96841258 +C 12.04190505 12.84583896 12.84583896 +C 11.02431079 12.16959394 12.16959394 +H 13.53998552 11.11198784 11.11198784 +H 13.12840142 10.37495891 10.37495891 +H 15.3536229 11.04269974 11.04269974 +H 15.50486344 9.97211028 9.97211028 +H 11.91985337 13.84688917 13.84688917 +H 10.054946 12.64460973 12.64460973 +H 11.11211703 11.17564066 11.17564066 +H 15.76496565 12.78184637 12.78184637 +""", +) + + +entry( + index = 231, + label = "C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.16547,0.0436777,-5.56713e-05,3.93134e-08,-1.1246e-11,-17533.8,32.5512], Tmin=(298.15,'K'), Tmax=(834.483,'K')), NASAPolynomial(coeffs=[3.0587,0.0186361,-1.06587e-05,3.3528e-09,-4.72656e-13,-18405.7,8.29281], Tmin=(834.483,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.523,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163699,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.103996349803225 [kcal/mol] +Sf298: 61.768132959069774 [cal/(mol-K)] +O 13.20412205 10.34511577 10.34511577 +C 12.07582882 11.1039564 11.1039564 +C 10.91908736 10.84867945 10.84867945 +H 12.19637426 11.92143537 11.92143537 +H 10.06035511 11.46797381 11.46797381 +H 10.81049204 10.03132532 10.03132532 +H 13.93764222 10.69393037 10.69393037 +""", +) + + +entry( + index = 232, + label = "ONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76259,0.0487264,-7.4478e-05,5.83842e-08,-1.79868e-11,-4662.79,32.6737], Tmin=(298.15,'K'), Tmax=(789.058,'K')), NASAPolynomial(coeffs=[5.03705,0.0142615,-8.96923e-06,3.04414e-09,-4.55595e-13,-5736,1.47943], Tmin=(789.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.0054,'kJ/mol'), Cp0=(0.000344728,'J/(mol*K)'), CpInf=(0.00137917,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.103924498145709 [kcal/mol] +Sf298: 68.21120144365585 [cal/(mol-K)] +O 13.0466733 10.6407075 10.6407075 +O 10.94641353 9.62086512 9.62086512 +N 11.87668456 11.36910784 11.36910784 +N 10.79688808 10.83542034 10.83542034 +H 11.93455131 12.35380775 12.35380775 +H 12.73076322 9.76194303 9.76194303 +""", +) + + +entry( + index = 233, + label = "CC=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61385,0.076303,-9.40633e-05,6.59655e-08,-1.9075e-11,-10797.1,41.6732], Tmin=(298.15,'K'), Tmax=(818.383,'K')), NASAPolynomial(coeffs=[4.5678,0.0363157,-2.07753e-05,6.26722e-09,-8.39306e-13,-12136.3,3.8408], Tmin=(818.383,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.9264,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292979,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.271681082265253 [kcal/mol] +Sf298: 79.86721003234513 [cal/(mol-K)] +O 15.84390465 12.48987043 12.48987043 +C 10.66094652 12.52293604 12.52293604 +C 12.13781329 12.33884942 12.33884942 +C 12.86025108 11.37227301 11.37227301 +C 14.30021618 11.12954765 11.12954765 +C 15.12370147 11.84537847 11.84537847 +H 10.24312608 11.79366305 11.79366305 +H 10.42966653 13.52496254 13.52496254 +H 10.13186575 12.42287775 12.42287775 +H 12.63247589 13.05048938 13.05048938 +H 12.3583092 10.66734117 10.66734117 +H 14.76126432 10.3130072 10.3130072 +""", +) + + +entry( + index = 234, + label = "CCCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5318,0.0765759,-7.61171e-05,4.4501e-08,-1.12032e-11,-54347.9,46.8804], Tmin=(298.15,'K'), Tmax=(895.908,'K')), NASAPolynomial(coeffs=[2.00629,0.0473839,-2.72394e-05,8.12851e-09,-1.05318e-12,-55519.4,16.0568], Tmin=(895.908,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-453.881,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344667,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.09788635713885 [kcal/mol] +Sf298: 81.2223575281088 [cal/(mol-K)] +O 13.3472496 11.76848844 11.76848844 +O 14.70911458 10.12705898 10.12705898 +C 10.95074894 11.70288743 11.70288743 +C 12.16933536 10.90458291 10.90458291 +C 10.63876298 12.89188574 12.89188574 +C 14.53050329 11.23703458 11.23703458 +H 11.0929639 12.04342228 12.04342228 +H 10.1023301 11.01031871 11.01031871 +H 12.10152026 10.5825678 10.5825678 +H 12.32338402 10.02094336 10.02094336 +H 11.45791431 13.61310803 13.61310803 +H 9.73597355 13.40957205 13.40957205 +H 10.47523495 12.56134738 12.56134738 +H 15.31909724 11.98395545 11.98395545 +""", +) + + +entry( + index = 235, + label = "CCOCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.20046,0.0864035,-8.52669e-05,4.9614e-08,-1.24135e-11,-47247.3,50.6692], Tmin=(298.15,'K'), Tmax=(902.962,'K')), NASAPolynomial(coeffs=[2.27641,0.0532815,-3.02438e-05,8.98924e-09,-1.16572e-12,-48597.5,15.361], Tmin=(902.962,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-395.181,'kJ/mol'), Cp0=(0.000347907,'J/(mol*K)'), CpInf=(0.00396309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.65773302421645 [kcal/mol] +Sf298: 86.27876098795225 [cal/(mol-K)] +O 12.60718682 11.83865785 11.83865785 +O 14.99670717 10.33751147 10.33751147 +C 13.49247175 12.31228425 12.31228425 +C 11.57692038 10.92656722 10.92656722 +C 14.30214404 11.2415461 11.2415461 +C 10.53998056 11.5363092 11.5363092 +H 12.02032801 10.02527475 10.02527475 +H 11.09910091 10.62872602 10.62872602 +H 14.1743483 12.98288701 12.98288701 +H 12.96330526 12.91599981 12.91599981 +H 13.66374761 10.6137395 10.6137395 +H 15.00218381 11.7636035 11.7636035 +H 10.11422531 12.44432537 12.44432537 +H 10.95430963 11.77909296 11.77909296 +H 9.72976727 10.8190004 10.8190004 +H 15.31311349 10.82989878 10.82989878 +""", +) + + +entry( + index = 236, + label = "CNCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.52881,0.0724181,-6.8332e-05,3.81472e-08,-9.22094e-12,-23974.2,46.6014], Tmin=(298.15,'K'), Tmax=(925.19,'K')), NASAPolynomial(coeffs=[1.50944,0.0463151,-2.60163e-05,7.6591e-09,-9.83526e-13,-25091.7,17.9392], Tmin=(925.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-201.464,'kJ/mol'), Cp0=(0.000344836,'J/(mol*K)'), CpInf=(0.00344785,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.990768270033385 [kcal/mol] +Sf298: 78.82292386128056 [cal/(mol-K)] +O 14.71370718 12.43348796 12.43348796 +N 11.94569539 11.65014498 11.65014498 +C 12.82687148 10.98445849 10.98445849 +C 14.27387444 11.07833049 11.07833049 +C 10.54791681 11.72352987 11.72352987 +H 12.56174483 9.92463872 9.92463872 +H 12.72274597 11.50283236 11.50283236 +H 14.93696105 10.59533694 10.59533694 +H 14.38333007 10.55131897 10.55131897 +H 10.10715143 10.74153623 10.74153623 +H 10.48180596 12.34521778 12.34521778 +H 9.94907493 12.19276428 12.19276428 +H 11.99268765 11.14841081 11.14841081 +H 13.98051529 12.91510151 12.91510151 +""", +) + + +entry( + index = 237, + label = "NC=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5972,0.0573009,-8.01526e-05,5.94466e-08,-1.75006e-11,-6326.96,34.7487], Tmin=(298.15,'K'), Tmax=(820.441,'K')), NASAPolynomial(coeffs=[5.06583,0.0199376,-1.18367e-05,3.93091e-09,-5.82962e-13,-7584.28,-0.703828], Tmin=(820.441,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.3449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.243493533511188 [kcal/mol] +Sf298: 67.48313171481273 [cal/(mol-K)] +O 12.65266753 10.5191503 10.5191503 +N 10.24420241 10.62873878 10.62873878 +N 12.20793227 11.84160983 11.84160983 +C 11.02542319 11.75239232 11.75239232 +H 10.59158263 12.68895532 12.68895532 +H 9.49171658 10.64783864 10.64783864 +H 10.71083278 9.74210925 9.74210925 +H 13.53801901 10.71105358 10.71105358 +""", +) + + +entry( + index = 238, + label = "CCC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54521,0.0735857,-8.71681e-05,5.97533e-08,-1.7105e-11,-43033.6,42.5795], Tmin=(298.15,'K'), Tmax=(819.835,'K')), NASAPolynomial(coeffs=[3.80515,0.0377269,-2.15665e-05,6.41362e-09,-8.41373e-13,-44238.9,8.5776], Tmin=(819.835,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-358.977,'kJ/mol'), Cp0=(0.000344838,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.43302777276853 [kcal/mol] +Sf298: 81.34338747720858 [cal/(mol-K)] +O 13.39079037 13.12081879 13.12081879 +O 13.91162903 10.07593241 10.07593241 +C 11.70744785 12.030856 12.030856 +C 10.77937605 11.09219964 11.09219964 +C 13.05310659 12.16895323 12.16895323 +C 14.08069445 11.03039226 11.03039226 +H 11.85026606 11.62119663 11.62119663 +H 11.26959168 13.02865783 13.02865783 +H 9.80542788 11.03679302 11.03679302 +H 10.63020963 11.47130526 11.47130526 +H 11.19070474 10.08407061 10.08407061 +H 15.00805626 11.18555384 11.18555384 +""", +) + + +entry( + index = 239, + label = "C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.6097,0.079925,-8.37242e-05,5.09705e-08,-1.31776e-11,-35252.4,46.9821], Tmin=(298.15,'K'), Tmax=(884.087,'K')), NASAPolynomial(coeffs=[2.77471,0.046511,-2.70257e-05,8.21106e-09,-1.08491e-12,-36558,12.2671], Tmin=(884.087,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-295.08,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.01160818377083 [kcal/mol] +Sf298: 81.96026880575837 [cal/(mol-K)] +O 11.57026574 12.21791654 12.21791654 +O 13.60295554 11.31109281 11.31109281 +C 12.38572227 11.05840065 11.05840065 +C 10.27296676 12.0107013 12.0107013 +C 14.46831965 12.16898327 12.16898327 +C 15.62791182 12.52581078 12.52581078 +H 12.55381005 10.79024083 10.79024083 +H 11.92512119 10.21809251 10.21809251 +H 9.74041784 12.95466604 12.95466604 +H 10.32981986 11.73197265 11.73197265 +H 9.72545937 11.22989659 11.22989659 +H 14.13323846 12.51971182 12.51971182 +H 15.91871392 12.17628369 12.17628369 +H 16.29155832 13.18881749 13.18881749 +""", +) + + +entry( + index = 240, + label = "OCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.65708,0.0829133,-9.12314e-05,5.76175e-08,-1.5255e-11,-66857.7,47.2718], Tmin=(298.15,'K'), Tmax=(873.356,'K')), NASAPolynomial(coeffs=[3.57943,0.0451906,-2.64434e-05,8.16318e-09,-1.09889e-12,-68296.4,8.65065], Tmin=(873.356,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-557.812,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -129.6896424266374 [kcal/mol] +Sf298: 83.21535294902527 [cal/(mol-K)] +O 12.22319286 11.22051031 11.22051031 +O 15.83451275 11.25461785 11.25461785 +O 9.94968423 11.47383487 11.47383487 +C 13.48654897 11.837908 11.837908 +C 14.53301433 10.72955243 10.72955243 +C 11.15309167 12.16142014 12.16142014 +H 13.74006476 12.53951714 12.53951714 +H 13.46957288 12.40367236 12.40367236 +H 14.28648063 10.05065636 10.05065636 +H 14.53877284 10.15415183 10.15415183 +H 11.14191577 12.77139385 12.77139385 +H 11.27790402 12.81083176 12.81083176 +H 9.79853367 10.90922541 10.90922541 +H 16.18661407 11.68080542 11.68080542 +""", +) + + +entry( + index = 241, + label = "ONC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73884,0.0736663,-9.8734e-05,6.9701e-08,-1.95994e-11,-21424.8,40.3403], Tmin=(298.15,'K'), Tmax=(850.679,'K')), NASAPolynomial(coeffs=[6.03759,0.0276927,-1.76627e-05,6.16152e-09,-9.24778e-13,-23088,-5.24352], Tmin=(850.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241267,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.765499189742954 [kcal/mol] +Sf298: 73.89338382817964 [cal/(mol-K)] +O 12.1454931 13.14001227 13.14001227 +O 14.27432396 11.30098052 11.30098052 +N 13.20383524 11.07799252 11.07799252 +C 12.04368338 11.77747239 11.77747239 +C 10.9795297 11.13221788 11.13221788 +H 13.58989081 11.56778872 11.56778872 +H 10.99639161 10.05547153 10.05547153 +H 10.09174113 11.6557969 11.6557969 +H 14.40908388 10.40073433 10.40073433 +H 11.32064811 13.56697909 13.56697909 +""", +) + + +entry( + index = 242, + label = "NOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58511,0.0571075,-7.43433e-05,5.42884e-08,-1.60992e-11,-27267.5,36.0994], Tmin=(298.15,'K'), Tmax=(808.502,'K')), NASAPolynomial(coeffs=[4.06169,0.0242204,-1.33239e-05,3.96977e-09,-5.38772e-13,-28342.3,5.44581], Tmin=(808.502,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.465,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.783730211322755 [kcal/mol] +Sf298: 70.61718935639276 [cal/(mol-K)] +O 12.57590007 11.29061035 11.29061035 +O 10.30914373 11.1971543 11.1971543 +N 13.8639343 11.00319686 11.00319686 +C 11.54399581 10.89160081 10.89160081 +H 11.56479655 9.80905693 9.80905693 +H 11.7099116 11.40918114 11.40918114 +H 14.3595895 11.89255056 11.89255056 +H 14.31666044 10.38533943 10.38533943 +H 10.23230581 12.15855011 12.15855011 +""", +) + + +entry( + index = 243, + label = "CC([NH+]=N[O-])C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.47393,0.0822488,-9.11544e-05,5.85706e-08,-1.5818e-11,-5587.8,45.9999], Tmin=(298.15,'K'), Tmax=(858.735,'K')), NASAPolynomial(coeffs=[3.56416,0.0448071,-2.57527e-05,7.79669e-09,-1.03633e-12,-6968.31,8.44497], Tmin=(858.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.2363,'kJ/mol'), Cp0=(0.000344993,'J/(mol*K)'), CpInf=(0.00344638,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.879420322971346 [kcal/mol] +Sf298: 82.38900796368932 [cal/(mol-K)] +O 14.61475738 11.58076401 11.58076401 +N 12.86026504 11.38583148 11.38583148 +N 14.19727123 11.31690593 11.31690593 +C 11.88914577 11.73783245 11.73783245 +C 10.54545272 11.09108573 11.09108573 +C 11.78393901 13.25925804 13.25925804 +H 12.29194717 11.3131717 11.3131717 +H 10.63304769 10.00561637 10.00561637 +H 10.14681296 11.47181107 11.47181107 +H 9.81842375 11.32327803 11.32327803 +H 11.40040551 13.71623262 13.71623262 +H 12.75804411 13.69195053 13.69195053 +H 11.10061238 13.50279031 13.50279031 +H 12.55922512 11.18542511 11.18542511 +""", +) + + +entry( + index = 244, + label = "O=NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.443,0.081432,-0.000120875,9.03584e-08,-2.65565e-11,-51540.5,40.9129], Tmin=(298.15,'K'), Tmax=(820.146,'K')), NASAPolynomial(coeffs=[8.11114,0.0250762,-1.7796e-05,6.56286e-09,-1.01176e-12,-53435.6,-12.5374], Tmin=(820.146,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.357,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.06503533747306 [kcal/mol] +Sf298: 81.36058100732572 [cal/(mol-K)] +O 12.08856178 10.75464041 10.75464041 +O 14.14953104 11.32170687 11.32170687 +O 12.92264885 12.67230421 12.67230421 +O 10.33825924 12.54655899 12.54655899 +N 10.82317392 11.07779013 11.07779013 +N 9.91363676 11.84866903 11.84866903 +C 13.04930259 11.71268688 11.71268688 +H 10.41999246 10.23790375 10.23790375 +H 14.83469234 11.98362281 11.98362281 +""", +) + + +entry( + index = 245, + label = "C=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56255,0.0766965,-8.65639e-05,5.37786e-08,-1.37621e-11,-47902.7,45.2691], Tmin=(298.15,'K'), Tmax=(904.186,'K')), NASAPolynomial(coeffs=[3.86935,0.0393945,-2.46812e-05,8.15133e-09,-1.1464e-12,-49427.5,5.43935], Tmin=(904.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-400.299,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292956,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -92.44660353333157 [kcal/mol] +Sf298: 76.97440531445808 [cal/(mol-K)] +O 15.43691135 11.77226146 11.77226146 +O 14.46899196 12.52015913 12.52015913 +C 13.1539091 11.20327482 11.20327482 +C 11.88267848 11.54975983 11.54975983 +C 14.38171412 11.91768133 11.91768133 +C 10.75787993 11.90778208 11.90778208 +H 13.07502819 11.39127709 11.39127709 +H 13.36838935 10.13037655 10.13037655 +H 11.91240641 11.49078277 11.49078277 +H 9.8566221 12.12948071 12.12948071 +H 10.69722998 11.98744274 11.98744274 +H 16.19800617 12.21758715 12.21758715 +""", +) + + +entry( + index = 246, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58679,0.0602621,-5.75779e-05,3.33876e-08,-8.44559e-12,-2987.47,40.2405], Tmin=(298.15,'K'), Tmax=(891.154,'K')), NASAPolynomial(coeffs=[1.26802,0.0384708,-2.08981e-05,5.94737e-09,-7.4758e-13,-3852.74,17.3783], Tmin=(891.154,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-26.4394,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293031,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.629885787164661 [kcal/mol] +Sf298: 70.51727190190249 [cal/(mol-K)] +C 10.83055926 10.90465123 10.90465123 +C 13.30779554 10.80368567 10.80368567 +C 12.09044901 11.65813099 11.65813099 +C 12.1315201 12.99447226 12.99447226 +H 10.56747206 10.20522308 10.20522308 +H 10.97553941 10.30076574 10.30076574 +H 9.98607875 11.57422951 11.57422951 +H 13.52969185 10.18673452 10.18673452 +H 13.13567483 10.10859768 10.10859768 +H 14.18983859 11.40268314 11.40268314 +H 11.25121204 13.59780745 13.59780745 +H 13.04531767 13.52470242 13.52470242 +""", +) + + +entry( + index = 247, + label = "CNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99401,0.0742405,-8.80448e-05,5.87723e-08,-1.61211e-11,-18377.6,41.9537], Tmin=(298.15,'K'), Tmax=(858.293,'K')), NASAPolynomial(coeffs=[4.25818,0.0357785,-2.08206e-05,6.55229e-09,-9.09331e-13,-19794.1,3.40334], Tmin=(858.293,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.35,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293051,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.66289103996873 [kcal/mol] +Sf298: 75.31580464859577 [cal/(mol-K)] +O 12.0527203 11.66647802 11.66647802 +N 13.05777417 11.76700056 11.76700056 +C 14.31942744 11.21255125 11.21255125 +C 11.87704497 11.5016252 11.5016252 +C 10.69961966 11.17497739 11.17497739 +H 14.30269435 10.11635702 10.11635702 +H 15.11853465 11.50787884 11.50787884 +H 14.53498281 11.62154301 11.62154301 +H 12.94167988 11.64795995 11.64795995 +H 9.78702371 11.14538577 11.14538577 +H 10.62889928 10.99406008 10.99406008 +H 11.24034582 11.38571375 11.38571375 +""", +) + + +entry( + index = 248, + label = "COCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31865,0.0752688,-7.97127e-05,4.87562e-08,-1.26297e-11,-37121.4,46.4338], Tmin=(298.15,'K'), Tmax=(883.114,'K')), NASAPolynomial(coeffs=[2.72982,0.0433413,-2.54792e-05,7.81247e-09,-1.0382e-12,-38366.2,13.3056], Tmin=(883.114,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.483,'kJ/mol'), Cp0=(0.000344781,'J/(mol*K)'), CpInf=(0.00318842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.90202711723649 [kcal/mol] +Sf298: 81.72576096971878 [cal/(mol-K)] +O 11.85472488 11.81440584 11.81440584 +O 13.80648232 10.68327201 10.68327201 +N 14.5946515 12.51705611 12.51705611 +C 12.48459485 10.91608336 10.91608336 +C 10.52793001 12.13235661 12.13235661 +C 14.78104782 11.55361155 11.55361155 +H 12.51743132 11.32125936 11.32125936 +H 11.99637523 9.93460714 9.93460714 +H 10.12194886 12.8123952 12.8123952 +H 10.52615785 12.62376657 12.62376657 +H 9.90009491 11.23280733 11.23280733 +H 15.71343592 11.26581826 11.26581826 +H 15.46380476 13.02178159 13.02178159 +""", +) + + +entry( + index = 249, + label = "CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01817,0.0637888,-5.27593e-05,2.70604e-08,-6.3085e-12,-13822.3,42.313], Tmin=(298.15,'K'), Tmax=(926.88,'K')), NASAPolynomial(coeffs=[0.0637206,0.0461746,-2.4256e-05,6.56084e-09,-7.7975e-13,-14579,22.9299], Tmin=(926.88,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-116.841,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.043465117063633 [kcal/mol] +Sf298: 72.1631227995356 [cal/(mol-K)] +C 11.88689307 11.98154849 11.98154849 +C 13.2997325 12.28348745 12.28348745 +C 11.40193844 10.60866556 10.60866556 +C 10.90506447 13.08768046 13.08768046 +H 11.93182925 11.95509079 11.95509079 +H 14.0131866 11.51912744 11.51912744 +H 13.30976193 12.31149408 12.31149408 +H 13.6572751 13.25202155 13.25202155 +H 11.34529333 10.58146999 10.58146999 +H 10.40682888 10.37980158 10.37980158 +H 12.08156542 9.8134396 9.8134396 +H 10.81880818 13.14744825 13.14744825 +H 9.90591578 12.89842955 12.89842955 +H 11.23530063 14.06527891 14.06527891 +""", +) + + +entry( + index = 250, + label = "CC(=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0752,0.0542026,-6.22422e-05,4.00844e-08,-1.06434e-11,-25922.5,37.8317], Tmin=(298.15,'K'), Tmax=(879.45,'K')), NASAPolynomial(coeffs=[2.85877,0.0272123,-1.62059e-05,5.18556e-09,-7.22418e-13,-26966.2,9.96616], Tmin=(879.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-216.813,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215427,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.49586875769833 [kcal/mol] +Sf298: 67.63115029031495 [cal/(mol-K)] +O 12.755981 9.99614834 9.99614834 +N 12.5794307 12.25556431 12.25556431 +C 10.5423509 10.77402914 10.77402914 +C 12.00211622 11.12108511 11.12108511 +H 9.92631639 11.67041127 11.67041127 +H 10.36870506 10.22697797 10.22697797 +H 10.23981575 10.12075784 10.12075784 +H 13.68114481 10.28891224 10.28891224 +H 11.90653694 13.00494196 13.00494196 +""", +) + + +entry( + index = 251, + label = "CC(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44333,0.0664409,-7.71208e-05,5.13585e-08,-1.4244e-11,-46857.4,40.161], Tmin=(298.15,'K'), Tmax=(843.635,'K')), NASAPolynomial(coeffs=[3.36032,0.0341791,-1.97531e-05,6.02049e-09,-8.07382e-13,-48005.3,8.49486], Tmin=(843.635,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-390.87,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267145,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.45593782905493 [kcal/mol] +Sf298: 74.21048269542985 [cal/(mol-K)] +O 11.88656811 13.15631473 13.15631473 +O 14.03618112 11.52684683 11.52684683 +C 11.81243413 11.90912568 11.90912568 +C 10.60298551 11.10095725 11.10095725 +C 13.08973737 11.11563238 11.11563238 +H 11.70158471 12.07631221 12.07631221 +H 9.69859223 11.68876611 11.68876611 +H 10.50816181 10.16374619 10.16374619 +H 10.69832519 10.88147417 10.88147417 +H 13.11704277 10.12433991 10.12433991 +H 12.77964493 13.21387423 13.21387423 +""", +) + + +entry( + index = 252, + label = "OCOC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.42295,0.0579774,-8.08627e-05,6.0527e-08,-1.81393e-11,-28840.9,35.7586], Tmin=(298.15,'K'), Tmax=(802.992,'K')), NASAPolynomial(coeffs=[4.8737,0.0216319,-1.29724e-05,4.16554e-09,-5.92887e-13,-30012.8,2.15708], Tmin=(802.992,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-240.373,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.82920884858055 [kcal/mol] +Sf298: 71.81722195260562 [cal/(mol-K)] +O 12.27071982 12.09051583 12.09051583 +O 10.25956429 10.91786846 10.91786846 +N 13.85347774 10.21042454 10.21042454 +C 10.88184243 11.6599979 11.6599979 +C 13.10643231 11.1056856 11.1056856 +H 10.99672321 11.13443437 11.13443437 +H 10.36560552 12.60918231 12.60918231 +H 10.55567741 9.99683207 9.99683207 +""", +) + + +entry( + index = 253, + label = "CC(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16544,0.0764973,-8.9285e-05,5.82357e-08,-1.56875e-11,-76385.7,43.72], Tmin=(298.15,'K'), Tmax=(866.038,'K')), NASAPolynomial(coeffs=[4.07612,0.0384315,-2.33536e-05,7.48206e-09,-1.03634e-12,-77813.2,5.14464], Tmin=(866.038,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-636.755,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.86277680184378 [kcal/mol] +Sf298: 78.10438854089169 [cal/(mol-K)] +O 13.11008731 10.42568819 10.42568819 +O 11.94143043 11.65395885 11.65395885 +O 14.68621876 11.90554523 11.90554523 +C 12.0333813 11.42001496 11.42001496 +C 10.75021914 10.80490408 10.80490408 +C 14.36576055 10.83458637 10.83458637 +H 12.31438261 12.32587312 12.32587312 +H 10.83560253 10.56648991 10.56648991 +H 9.93320851 11.51261334 11.51261334 +H 10.53004716 9.89455298 9.89455298 +H 15.07450715 10.04472224 10.04472224 +H 12.71081927 12.18413043 12.18413043 +""", +) + + +entry( + index = 254, + label = "CCC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33446,0.0871087,-0.000107645,7.38794e-08,-2.07853e-11,-74704.9,45.6888], Tmin=(298.15,'K'), Tmax=(838.11,'K')), NASAPolynomial(coeffs=[5.38291,0.0407299,-2.46367e-05,7.84941e-09,-1.08866e-12,-76333.7,0.524479], Tmin=(838.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-622.632,'kJ/mol'), Cp0=(0.000344755,'J/(mol*K)'), CpInf=(0.00318812,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -144.95175871190494 [kcal/mol] +Sf298: 85.0214696784714 [cal/(mol-K)] +O 15.28481335 10.50701562 10.50701562 +O 13.11523844 11.51284552 11.51284552 +O 14.16390313 10.48964788 10.48964788 +C 11.78671297 11.64055793 11.64055793 +C 10.59429781 12.07578511 12.07578511 +C 13.01707907 11.33278487 11.33278487 +C 14.20773918 10.72911692 10.72911692 +H 11.56035691 10.75962031 10.75962031 +H 12.07134809 12.41078465 12.41078465 +H 9.73541328 12.29316252 12.29316252 +H 10.30997512 11.29308142 11.29308142 +H 10.82757527 12.96842189 12.96842189 +H 15.9816131 10.13532343 10.13532343 +""", +) + + +entry( + index = 255, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.52522,0.0180606,-3.86639e-05,4.10376e-08,-1.63994e-11,-32661.5,1.06387], Tmin=(298.15,'K'), Tmax=(630.054,'K')), NASAPolynomial(coeffs=[4.12519,0.00155411,6.34419e-07,-5.44864e-10,1.00378e-13,-32989.2,-10.2784], Tmin=(630.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-270.779,'kJ/mol'), Cp0=(8.34061,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.94069953412624 [kcal/mol] +Sf298: 27.320456676909753 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00731496 1.65422787 12.59145617 +Pt 2.83518169 1.65370837 12.59264535 +Pt 5.66845573 1.65437933 12.59609366 +Pt 1.42026859 4.10291298 12.5900008 +Pt 4.25591134 4.10853859 12.60393056 +Pt 7.07916302 4.10915061 12.606094 +Pt 2.83575599 6.55820516 12.59782158 +Pt 5.66805196 6.55060538 12.60388685 +Pt 8.50029222 6.5575788 12.59775153 +Pt 0.00636835 0.05413895 14.91501298 +Pt 2.84865364 0.05328124 14.91502635 +Pt 5.67421042 0.04594036 14.92469197 +Pt 1.42604123 2.49846819 14.9217088 +Pt 4.25611383 2.48758785 14.91491051 +Pt 7.09275593 2.48715782 14.91812926 +Pt 2.83214782 4.94798686 14.91480674 +Pt 5.67608352 4.95630755 14.93952161 +Pt 8.51676355 4.94897061 14.91723153 +O 5.64837609 4.93484551 17.53636173 +H 4.75666292 4.59410697 17.7054933 +H 6.2399032 4.18440352 17.70109556 + + The two lowest frequencies, 0.0 and 36.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 256, + label = "NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57259,0.0770292,-0.000106881,7.77378e-08,-2.24899e-11,-51320.8,41.5194], Tmin=(298.15,'K'), Tmax=(829.623,'K')), NASAPolynomial(coeffs=[6.64842,0.0277497,-1.77824e-05,6.14114e-09,-9.15155e-13,-53016.7,-5.88204], Tmin=(829.623,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-427.774,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.89387474872971 [kcal/mol] +Sf298: 79.52093621512161 [cal/(mol-K)] +O 13.41936324 10.52783206 10.52783206 +O 15.36720833 11.35906863 11.35906863 +O 13.59760718 11.54089044 11.54089044 +N 11.66335819 10.38712386 10.38712386 +N 11.13975521 11.57888806 11.57888806 +C 14.05818628 11.15459271 11.15459271 +H 11.94336652 10.0688694 10.0688694 +H 10.8261763 12.01717663 12.01717663 +H 11.49962027 12.18605989 12.18605989 +H 15.76929785 11.81932407 11.81932407 +""", +) + + +entry( + index = 257, + label = "CNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80067,0.0632757,-8.07291e-05,5.86467e-08,-1.74752e-11,-6506.76,37.5565], Tmin=(298.15,'K'), Tmax=(800.558,'K')), NASAPolynomial(coeffs=[4.12664,0.0286647,-1.58812e-05,4.64653e-09,-6.12574e-13,-7615.95,5.67689], Tmin=(800.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.8829,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.207296412882977 [kcal/mol] +Sf298: 74.23274407377114 [cal/(mol-K)] +O 14.97016478 12.33506953 12.33506953 +N 11.78745408 11.14445257 11.14445257 +C 10.61414966 11.77192256 11.77192256 +C 12.96737088 11.1570319 11.1570319 +C 14.02806961 11.7885853 11.7885853 +H 10.7845353 12.84611789 12.84611789 +H 10.38215663 11.37279545 11.37279545 +H 9.74947917 11.6150711 11.6150711 +H 11.5730877 10.20230061 10.20230061 +H 13.02643587 10.72833394 10.72833394 +""", +) + + +entry( + index = 258, + label = "C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77418,0.0795048,-8.16474e-05,4.8383e-08,-1.21634e-11,-21776,46.5186], Tmin=(298.15,'K'), Tmax=(904.484,'K')), NASAPolynomial(coeffs=[2.62205,0.046801,-2.74204e-05,8.42066e-09,-1.1196e-12,-23114.2,11.5774], Tmin=(904.484,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-183.199,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.338488428268285 [kcal/mol] +Sf298: 79.07014824798156 [cal/(mol-K)] +O 13.27522989 12.96062052 12.96062052 +C 12.10747317 10.95033267 10.95033267 +C 10.78413076 11.66446255 11.66446255 +C 13.34522761 11.79280333 11.79280333 +C 14.65215272 11.09051158 11.09051158 +C 15.82245485 11.65751063 11.65751063 +H 12.18146465 10.59996705 10.59996705 +H 12.18652527 10.0389277 10.0389277 +H 10.70096727 11.97859456 11.97859456 +H 10.70052154 12.55835978 12.55835978 +H 9.94515701 11.00466465 11.00466465 +H 14.61699907 10.07774766 10.07774766 +H 15.85633478 12.66476024 12.66476024 +H 16.76089911 11.13318007 11.13318007 +""", +) + + +entry( + index = 259, + label = "NC=CC=C", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15378,0.0725881,-8.24841e-05,5.28024e-08,-1.39631e-11,7644,42.0557], Tmin=(298.15,'K'), Tmax=(882.102,'K')), NASAPolynomial(coeffs=[3.71666,0.0368975,-2.17909e-05,6.93082e-09,-9.62031e-13,6255.54,5.07295], Tmin=(882.102,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(61.8065,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.883199412188873 [kcal/mol] +Sf298: 73.12584259821843 [cal/(mol-K)] +N 10.75969651 11.96618479 11.96618479 +C 13.19508841 11.86803639 11.86803639 +C 14.41643378 11.10331039 11.10331039 +C 11.98025016 11.30875619 11.30875619 +C 15.63774054 11.61232344 11.61232344 +H 14.31883012 10.028377 10.028377 +H 13.26246263 12.94499674 12.94499674 +H 11.89141907 10.23540484 10.23540484 +H 15.78263676 12.67368148 12.67368148 +H 16.51266141 10.97979352 10.97979352 +H 10.00537083 11.55697913 11.55697913 +H 10.77979941 12.97375511 12.97375511 +""", +) + + +entry( + index = 260, + label = "O=C=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.38985,0.0486044,-7.86387e-05,6.52578e-08,-2.11385e-11,-27383.1,29.7561], Tmin=(298.15,'K'), Tmax=(758.221,'K')), NASAPolynomial(coeffs=[5.4984,0.0122635,-6.74141e-06,2.03887e-09,-2.92938e-13,-28427.6,-1.56888], Tmin=(758.221,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.601,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.092760989544985 [kcal/mol] +Sf298: 66.30183880088248 [cal/(mol-K)] +O 10.61342658 10.45029341 10.45029341 +O 13.99387997 10.21174587 10.21174587 +C 11.68987919 11.1738838 11.1738838 +C 12.90749862 10.65667338 10.65667338 +H 11.55054592 12.19306102 12.19306102 +H 10.13353129 10.03129536 10.03129536 +""", +) + + +entry( + index = 261, + label = "CCOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.57072,0.0899172,-0.000112358,7.68232e-08,-2.14028e-11,-73695.8,46.5212], Tmin=(298.15,'K'), Tmax=(846.937,'K')), NASAPolynomial(coeffs=[5.84221,0.0407416,-2.52705e-05,8.27711e-09,-1.1708e-12,-75459.8,-1.98605], Tmin=(846.937,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-614.372,'kJ/mol'), Cp0=(0.000344726,'J/(mol*K)'), CpInf=(0.00318874,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -142.9101761291998 [kcal/mol] +Sf298: 85.29730747046007 [cal/(mol-K)] +O 12.73596704 10.71299264 10.71299264 +O 14.09049247 11.28904335 11.28904335 +O 16.09065864 11.30927794 11.30927794 +O 14.4773455 10.16762372 10.16762372 +C 11.88381905 11.66763491 11.66763491 +C 10.48485793 11.07389202 11.07389202 +C 14.83788153 10.83365833 10.83365833 +H 12.21295068 11.78227105 11.78227105 +H 11.94312799 12.62918468 12.62918468 +H 9.78957687 11.7532159 11.7532159 +H 10.44377726 10.10733667 10.10733667 +H 10.16754733 10.94953832 10.94953832 +H 16.62938715 11.00897614 11.00897614 +""", +) + + +entry( + index = 262, + label = "[O-]N=[NH+]OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22367,0.0814879,-0.000122834,9.3443e-08,-2.79364e-11,-50254.7,40.4054], Tmin=(298.15,'K'), Tmax=(808.238,'K')), NASAPolynomial(coeffs=[8.2953,0.0244827,-1.70435e-05,6.18655e-09,-9.47842e-13,-52116.8,-12.7151], Tmin=(808.238,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-418.473,'kJ/mol'), Cp0=(0.000344864,'J/(mol*K)'), CpInf=(0.00215466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.39851470010927 [kcal/mol] +Sf298: 82.74410684391803 [cal/(mol-K)] +O 13.10125872 11.42458142 11.42458142 +O 15.07010111 10.98925906 10.98925906 +O 13.365923 11.46464849 11.46464849 +O 9.91015393 10.63754146 10.63754146 +N 11.72323823 11.6302074 11.6302074 +N 11.02362643 10.44011714 10.44011714 +C 13.81150356 11.3003023 11.3003023 +H 11.52512047 12.37056697 12.37056697 +H 15.58179148 10.91096588 10.91096588 +""", +) + + +entry( + index = 263, + label = "OCON=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37747,0.065557,-8.06568e-05,5.48583e-08,-1.52486e-11,-23159.5,39.9706], Tmin=(298.15,'K'), Tmax=(848.603,'K')), NASAPolynomial(coeffs=[4.09726,0.0303216,-1.83702e-05,5.9224e-09,-8.31047e-13,-24428,5.13694], Tmin=(848.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.789,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.45150334689274 [kcal/mol] +Sf298: 73.7995653583469 [cal/(mol-K)] +O 12.26568798 11.0436327 11.0436327 +O 10.08109811 11.14337879 11.14337879 +N 13.34394869 11.82614948 11.82614948 +C 11.15825171 11.93370077 11.93370077 +C 14.36941033 11.10499406 11.10499406 +H 11.42855717 12.56336984 12.56336984 +H 10.94316749 12.53961091 12.53961091 +H 15.24085686 11.62716109 11.62716109 +H 14.38985947 10.02578638 10.02578638 +H 9.76070512 10.64300265 10.64300265 +""", +) + + +entry( + index = 264, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99672,0.0373557,-3.18267e-05,1.32486e-08,-1.8686e-12,4714.43,15.0268], Tmin=(298.15,'K'), Tmax=(912.143,'K')), NASAPolynomial(coeffs=[1.65699,0.0245134,-1.59378e-05,5.45822e-09,-7.81055e-13,3915.59,-2.98948], Tmin=(912.143,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.4458,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.974485022971047 [kcal/mol] +Sf298: 26.794064385667877 [cal/(mol-K)] +43 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00847723 1.65267866 12.64052765 +Pt 2.8320564 1.63530705 12.56555433 +Pt 5.6979086 1.65287122 12.61128052 +Pt 1.4462612 4.09040419 12.57606616 +Pt 4.28012553 4.10836272 12.61124957 +Pt 7.09078345 4.0940069 12.62362757 +Pt 2.85144662 6.55034207 12.59921216 +Pt 5.6736541 6.52245533 12.64042179 +Pt 8.51222429 6.56337088 12.57604446 +Pt 0.04594263 0.02686709 14.93909949 +Pt 2.86993391 0.0202624 14.91854352 +Pt 5.71619457 0.0380694 14.92251329 +Pt 1.45231711 2.47585956 14.91846003 +Pt 4.23521507 2.44548324 14.85350995 +Pt 7.11877231 2.51072788 15.11577115 +Pt 2.89073883 4.93185031 14.92253017 +Pt 5.73386152 4.91012321 15.11524493 +Pt 8.60721273 4.96962092 14.8509637 +C 5.65191121 3.26607379 17.71672868 +C 5.94699849 3.43881956 19.02114993 +C 6.52674292 3.76888035 16.66786632 +H 4.73975654 2.74427619 17.43653242 +H 5.29500133 3.06572202 19.80128324 +H 6.8493794 3.9533319 19.33299871 +H 7.40107515 4.27233234 17.09053247 + + The two lowest frequencies, 0.0 and 18.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 265, + label = "NOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54712,0.0522376,-6.70466e-05,4.7354e-08,-1.35548e-11,-339.258,35.6596], Tmin=(298.15,'K'), Tmax=(832.322,'K')), NASAPolynomial(coeffs=[3.67237,0.0223465,-1.31748e-05,4.20239e-09,-5.92994e-13,-1374.54,6.79591], Tmin=(832.322,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.66679,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.4242562445627436 [kcal/mol] +Sf298: 67.82179856669796 [cal/(mol-K)] +O 12.43966156 10.19428395 10.19428395 +N 13.58766394 11.12014459 11.12014459 +N 11.08045386 12.04311596 12.04311596 +C 11.23186951 10.79156897 10.79156897 +H 10.46443779 10.02106767 10.02106767 +H 13.1534759 12.04123853 12.04123853 +H 14.01792282 10.89414971 10.89414971 +H 10.09842702 12.29720824 12.29720824 +""", +) + + +entry( + index = 266, + label = "O=NC(=O)C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71356,0.0596926,-9.11014e-05,7.49716e-08,-2.4542e-11,-15788.3,33.326], Tmin=(298.15,'K'), Tmax=(745.407,'K')), NASAPolynomial(coeffs=[5.74965,0.0196447,-1.05145e-05,2.89954e-09,-3.70665e-13,-16901,-0.487002], Tmin=(745.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-131.211,'kJ/mol'), Cp0=(0.000344767,'J/(mol*K)'), CpInf=(0.00189525,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.44848296220467 [kcal/mol] +Sf298: 75.35486294240853 [cal/(mol-K)] +O 12.1124068 12.96746203 12.96746203 +O 13.67925221 10.23480986 10.23480986 +N 13.23477823 11.08992627 11.08992627 +C 10.80443037 10.90361413 10.90361413 +C 11.99168957 11.78205101 11.78205101 +H 11.06176052 10.15171195 10.15171195 +H 9.9543498 11.49615581 11.49615581 +H 10.55670606 10.36484823 10.36484823 +""", +) + + +entry( + index = 267, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.73309,0.0420314,-4.19553e-05,2.51289e-08,-6.62736e-12,165.371,5.79317], Tmin=(298.15,'K'), Tmax=(821.989,'K')), NASAPolynomial(coeffs=[0.928886,0.0290782,-1.83186e-05,5.95945e-09,-7.97407e-13,-272.27,-6.52762], Tmin=(821.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.919574,'kJ/mol'), Cp0=(0.000267143,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.3678001678536633 [kcal/mol] +Sf298: 13.494451254009745 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00342417 1.64552009 12.58330476 +Pt 2.83112899 1.64235442 12.59045873 +Pt 5.65728423 1.64649545 12.59122652 +Pt 1.41293127 4.09366766 12.5806559 +Pt 4.26434792 4.10611287 12.63323179 +Pt 7.05641981 4.10559745 12.62557975 +Pt 2.8280577 6.54764943 12.58896865 +Pt 5.66029545 6.52590013 12.63225622 +Pt 8.48752241 6.54915815 12.58892887 +Pt -0.00741482 0.02647099 14.90139155 +Pt 2.8226805 0.02492071 14.91965714 +Pt 5.65419798 0.02080606 14.91016225 +Pt 1.40765328 2.47056951 14.91524967 +Pt 4.23522318 2.4698226 14.92148113 +Pt 7.07266367 2.46348744 14.90597602 +Pt 2.81857049 4.91734462 14.89991348 +Pt 5.65912924 4.92297376 15.18524122 +Pt 8.49625851 4.92544502 14.89478629 +C 4.5632685 5.48583051 17.94731197 +C 6.84471475 4.4807138 17.86282588 +C 5.76014602 4.93404608 17.21967373 +H 3.66214681 4.90100307 17.73752372 +H 4.35213029 6.51938339 17.65600757 +H 4.74403841 5.45907092 19.02708945 +H 6.87087664 4.51763749 18.95064103 +H 7.71759994 4.06294433 17.37632429 +""", +) + + +entry( + index = 268, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01242,0.0546141,-7.5566e-05,5.81837e-08,-1.81568e-11,-9456.98,34.0772], Tmin=(298.15,'K'), Tmax=(771.557,'K')), NASAPolynomial(coeffs=[4.25656,0.0221151,-1.23871e-05,3.59624e-09,-4.70162e-13,-10424.4,5.45854], Tmin=(771.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.9543,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189617,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.27942994020101 [kcal/mol] +Sf298: 71.55812534217195 [cal/(mol-K)] +O 11.37934377 13.12471296 13.12471296 +N 14.41632664 11.15667789 11.15667789 +C 11.9280452 10.77775596 10.77775596 +C 11.03268112 12.02259437 12.02259437 +C 13.3132555 10.99541744 10.99541744 +H 11.46675614 10.0201633 10.0201633 +H 11.88715828 10.36614792 10.36614792 +H 9.99406396 11.80880136 11.80880136 +""", +) + + +entry( + index = 269, + label = "C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.82713,0.0676805,-7.72527e-05,4.95074e-08,-1.31194e-11,21726.8,40.8966], Tmin=(298.15,'K'), Tmax=(878.733,'K')), NASAPolynomial(coeffs=[3.44816,0.0345628,-2.07198e-05,6.61708e-09,-9.16873e-13,20448.2,6.7382], Tmin=(878.733,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(179.058,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002671,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.70864426642886 [kcal/mol] +Sf298: 72.02154839092337 [cal/(mol-K)] +C 14.09027366 11.05179438 11.05179438 +C 12.89258646 11.64743269 11.64743269 +C 15.33686454 11.50123036 11.50123036 +C 10.45990498 10.75397323 10.75397323 +C 11.66836391 11.20529048 11.20529048 +H 13.93153045 10.18832767 10.18832767 +H 13.02830474 12.5180708 12.5180708 +H 16.18993743 11.02006123 11.02006123 +H 15.53424136 12.36094149 12.36094149 +H 9.84202917 11.10972432 11.10972432 +H 10.02026624 10.00957093 10.00957093 +""", +) + + +entry( + index = 270, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20802,0.0403415,-3.25123e-05,1.27587e-08,-1.59828e-12,-915.75,16.4093], Tmin=(298.15,'K'), Tmax=(902.537,'K')), NASAPolynomial(coeffs=[1.29507,0.0281302,-1.77257e-05,5.90518e-09,-8.26908e-13,-1683.07,-0.879633], Tmin=(902.537,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.4771,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.08920991546493318 [kcal/mol] +Sf298: 28.849424101826198 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01024621 1.64749859 12.62538282 +Pt 2.83580614 1.63841835 12.58423715 +Pt 5.6852127 1.65098148 12.62814056 +Pt 1.41915178 4.09202615 12.59231 +Pt 4.25150962 4.08933534 12.59358614 +Pt 7.08278743 4.07557442 12.62675594 +Pt 2.83326074 6.54635702 12.59575295 +Pt 5.66506588 6.54237497 12.58155843 +Pt 8.49925027 6.54596149 12.58783945 +Pt 0.01615843 0.00522971 14.91144651 +Pt 2.83583335 0.00936716 14.91425015 +Pt 5.66492334 0.00973676 14.91941051 +Pt 1.42842432 2.46088933 14.90914009 +Pt 4.24651922 2.46074456 14.91381248 +Pt 7.09120934 2.4682633 15.12982338 +Pt 2.83649284 4.91354869 14.9174981 +Pt 5.66575294 4.92415678 14.91009443 +Pt 8.50255279 4.91949018 14.91148035 +C 6.33006479 1.39712854 17.76319457 +C 7.10866103 2.53195282 17.25734027 +C 5.03893984 1.474755 18.15708539 +H 6.84122416 0.43901186 17.82268505 +H 8.16914949 2.48629694 17.50352189 +H 6.68157706 3.50422753 17.50365314 +H 4.50648809 0.60316523 18.51783901 +H 4.49379345 2.41301945 18.13518984 + + The two lowest frequencies, 51.4 and 69.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 271, + label = "[Pt]=CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54572,0.0462339,-5.04728e-05,2.81682e-08,-6.27235e-12,10175.3,12.3581], Tmin=(298.15,'K'), Tmax=(1049.23,'K')), NASAPolynomial(coeffs=[3.24918,0.0203389,-1.34659e-05,4.66289e-09,-6.73758e-13,8748.86,-20.7523], Tmin=(1049.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.6016,'kJ/mol'), Cp0=(2.77362e-11,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.41982967913347 [kcal/mol] +Sf298: 7.810814836485454 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03345577 1.65212933 12.63181279 +Pt 2.81571366 1.63272153 12.56630729 +Pt 5.68343904 1.64004864 12.62542707 +Pt 1.45018851 4.09790895 12.60993724 +Pt 4.25731612 4.10168741 12.61347597 +Pt 7.0925577 4.08395451 12.62392833 +Pt 2.83965394 6.517297 12.64052772 +Pt 5.65380649 6.52200628 12.63736228 +Pt 8.50267117 6.55517368 12.58271107 +Pt 0.00324687 0.06916376 14.93968512 +Pt 2.84793594 0.03129745 14.90582626 +Pt 5.70037716 0.01353435 14.94401812 +Pt 1.39423825 2.45762849 14.91065358 +Pt 4.21506239 2.40062273 14.88506009 +Pt 7.08155469 2.4898244 15.21913588 +Pt 2.86523202 4.94930365 15.1877545 +Pt 5.80730824 4.96924269 15.06741531 +Pt 8.61447519 4.95580617 14.87536694 +C 5.08638925 3.68880144 17.36620802 +C 6.46347884 3.77072781 16.68451313 +C 4.29407097 3.95195742 16.10600822 +H 4.85532711 2.7338194 17.85231714 +H 4.98137552 4.49507264 18.10266839 +H 7.2774322 4.15549932 17.2997453 +""", +) + + +entry( + index = 272, + label = "O=CCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77176,0.079579,-8.15975e-05,4.82618e-08,-1.21212e-11,-47101.1,47.2691], Tmin=(298.15,'K'), Tmax=(904.427,'K')), NASAPolynomial(coeffs=[2.58383,0.0470472,-2.76428e-05,8.49062e-09,-1.12758e-12,-48431.6,12.5216], Tmin=(904.427,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-393.76,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344763,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.65623522974799 [kcal/mol] +Sf298: 80.63524442770765 [cal/(mol-K)] +O 13.2634155 12.95814035 12.95814035 +O 10.31590405 14.01445869 14.01445869 +C 12.06553305 10.98672001 10.98672001 +C 10.90717876 11.67614337 11.67614337 +C 13.38802723 11.73159548 11.73159548 +C 10.52276442 13.03343311 13.03343311 +H 12.19782241 9.98096368 9.98096368 +H 11.81819756 10.86596382 10.86596382 +H 10.01122216 11.04734436 11.04734436 +H 11.11768735 11.78175409 11.78175409 +H 13.62095966 11.9454523 11.9454523 +H 14.19931544 11.11969204 11.11969204 +H 10.39157688 13.07695616 13.07695616 +H 13.94886332 13.57305935 13.57305935 +""", +) + + +entry( + index = 273, + label = "O=NN[NH+]=N[O-]", + molecule = """ +1 O u0 p3 c-1 {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p0 c+1 {3,S} {6,D} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 N u0 p1 c0 {1,S} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.67127,0.0709468,-0.000108122,8.3393e-08,-2.52632e-11,18512.2,38.4026], Tmin=(298.15,'K'), Tmax=(799.571,'K')), NASAPolynomial(coeffs=[7.3414,0.0208587,-1.41603e-05,5.05318e-09,-7.69906e-13,16911,-7.66352], Tmin=(799.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.486,'kJ/mol'), Cp0=(0.000352897,'J/(mol*K)'), CpInf=(0.00189573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.87359276149731 [kcal/mol] +Sf298: 79.90810068384941 [cal/(mol-K)] +O 9.92475816 12.06352731 12.06352731 +O 13.24593807 10.34234381 10.34234381 +N 12.09671747 10.97175069 10.97175069 +N 11.08413174 11.45188383 11.45188383 +N 13.21671402 10.39508076 10.39508076 +N 9.95544335 12.0123205 12.0123205 +H 11.96559188 11.06995253 11.06995253 +H 11.2142412 11.35091415 11.35091415 +""", +) + + +entry( + index = 274, + label = "CC(N=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3438,0.0676743,-8.12024e-05,5.57394e-08,-1.58452e-11,-5071.82,39.9618], Tmin=(298.15,'K'), Tmax=(828.955,'K')), NASAPolynomial(coeffs=[3.77305,0.0333316,-1.90564e-05,5.75805e-09,-7.70966e-13,-6251.68,6.96245], Tmin=(828.955,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.3187,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267171,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.307465684226355 [kcal/mol] +Sf298: 75.38210263860118 [cal/(mol-K)] +O 11.52018347 13.06947874 13.06947874 +N 13.19427005 11.63041274 11.63041274 +N 14.1780436 10.99012524 10.99012524 +C 11.99625659 11.73759017 11.73759017 +C 10.89917929 10.83403796 10.83403796 +H 12.30098513 11.43283208 11.43283208 +H 11.20513183 9.78860385 9.78860385 +H 10.68495793 11.09174423 11.09174423 +H 9.99620711 10.97548286 10.97548286 +H 12.24649021 13.66271121 13.66271121 +H 14.01875926 10.60428674 10.60428674 +""", +) + + +entry( + index = 275, + label = "O=NNOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.61757,0.068354,-0.000101824,7.78089e-08,-2.34913e-11,-24071.7,36.882], Tmin=(298.15,'K'), Tmax=(799.759,'K')), NASAPolynomial(coeffs=[6.6863,0.0218252,-1.45644e-05,5.07821e-09,-7.58363e-13,-25560,-5.92577], Tmin=(799.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.605,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.85623994674764 [kcal/mol] +Sf298: 76.42370322927538 [cal/(mol-K)] +O 12.37894041 11.71726542 11.71726542 +O 13.31491664 10.5956121 10.5956121 +O 10.48111733 9.86000167 9.86000167 +N 11.18114591 11.91669893 11.91669893 +N 10.18802314 10.98808795 10.98808795 +C 13.3542478 10.98546847 10.98546847 +H 10.84300543 12.86556149 12.86556149 +H 14.16648065 10.84777134 10.84777134 +""", +) + + +entry( + index = 276, + label = "CN=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14648,0.0810535,-0.000101118,6.92865e-08,-1.93303e-11,1727.33,42.9511], Tmin=(298.15,'K'), Tmax=(847.408,'K')), NASAPolynomial(coeffs=[5.29256,0.0364971,-2.22459e-05,7.23476e-09,-1.0233e-12,127.644,-1.02364], Tmin=(847.408,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.8698,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292931,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.609756003237687 [kcal/mol] +Sf298: 78.62466778886777 [cal/(mol-K)] +O 11.36714522 10.11800623 10.11800623 +N 13.95895659 11.87820475 11.87820475 +N 13.30726007 11.24042869 11.24042869 +C 15.40137206 11.85435381 11.85435381 +C 11.88999404 11.2913391 11.2913391 +C 11.19752763 12.35363811 12.35363811 +H 15.66551115 11.24508991 11.24508991 +H 15.89343142 11.48329857 11.48329857 +H 15.73009474 12.88788081 12.88788081 +H 11.72707367 13.22687029 13.22687029 +H 10.1155471 12.36867659 12.36867659 +H 10.40437993 10.15591851 10.15591851 +""", +) + + +entry( + index = 277, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45656,0.0331291,-3.85047e-05,2.89255e-08,-9.20879e-12,-1487.82,28.8709], Tmin=(298.15,'K'), Tmax=(756.124,'K')), NASAPolynomial(coeffs=[1.51242,0.0174241,-7.35167e-06,1.46052e-09,-1.2869e-13,-1936.84,15.377], Tmin=(756.124,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-12.7849,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.4662294725315548 [kcal/mol] +Sf298: 57.57432701863831 [cal/(mol-K)] +N 11.88124088 10.99624404 10.99624404 +C 10.43077186 10.9559233 10.9559233 +H 9.95020001 10.37494037 10.37494037 +H 10.03548363 11.97218312 11.97218312 +H 10.13810286 10.52649177 10.52649177 +H 12.27208924 10.0606157 10.0606157 +H 12.34653611 11.53743375 11.53743375 +""", +) + + +entry( + index = 278, + label = "CCC=C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.51978,0.0903623,-8.25484e-05,4.57489e-08,-1.11822e-11,-7344.85,51.3589], Tmin=(298.15,'K'), Tmax=(908.199,'K')), NASAPolynomial(coeffs=[1.2953,0.060346,-3.29721e-05,9.35668e-09,-1.16429e-12,-8582.72,19.1364], Tmin=(908.199,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.608,'kJ/mol'), Cp0=(0.000344853,'J/(mol*K)'), CpInf=(0.00448118,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.16951120936203 [kcal/mol] +Sf298: 86.55541712093454 [cal/(mol-K)] +C 10.85061737 13.70220783 13.70220783 +C 11.25263982 15.17069772 15.17069772 +C 13.74739059 11.08040841 11.08040841 +C 12.06009415 11.33334989 11.33334989 +C 12.56450597 11.8265227 11.8265227 +C 12.00940282 12.85323889 12.85323889 +H 10.39379941 13.29875908 13.29875908 +H 10.07339328 13.68045801 13.68045801 +H 10.383277 15.77575348 15.77575348 +H 11.9857507 15.2463414 15.2463414 +H 11.69975715 15.60621809 15.60621809 +H 14.06313832 11.48744666 11.48744666 +H 13.51332841 10.01865792 10.01865792 +H 14.59987077 11.12460951 11.12460951 +H 12.59779147 10.4367767 10.4367767 +H 12.19723883 12.08646409 12.08646409 +H 10.99557101 11.08673666 11.08673666 +H 12.44146811 13.1358135 13.1358135 +""", +) + + +entry( + index = 279, + label = "O=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.504536,0.0301726,-2.77715e-05,1.43355e-08,-3.19467e-12,-23288.2,10.7139], Tmin=(298.15,'K'), Tmax=(936.541,'K')), NASAPolynomial(coeffs=[1.45593,0.0217993,-1.43604e-05,4.78874e-09,-6.46244e-13,-23655.4,1.38433], Tmin=(936.541,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-194.201,'kJ/mol'), Cp0=(8.37359,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.34858233600385 [kcal/mol] +Sf298: 31.23489314127871 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02130813 1.62291177 12.58409802 +Pt 2.85286537 1.62677134 12.58411685 +Pt 5.68390522 1.62678989 12.58983235 +Pt 1.43623573 4.07667616 12.58171516 +Pt 4.28540925 4.08680223 12.62490532 +Pt 7.08302882 4.08714514 12.62560138 +Pt 2.85423783 6.52891421 12.59035557 +Pt 5.68595865 6.51182442 12.62284958 +Pt 8.51581331 6.52909748 12.5899812 +Pt 0.04727219 -0.01079345 14.90979511 +Pt 2.88057845 -0.01265234 14.9062249 +Pt 5.70886817 -0.02042795 14.91185575 +Pt 1.4642511 2.43062781 14.91596768 +Pt 4.28811221 2.42259957 14.90860118 +Pt 7.13264697 2.42336878 14.90519942 +Pt 2.87119616 4.87675813 14.90186604 +Pt 5.7195647 4.87819303 15.11856933 +Pt 8.55149364 4.88051909 14.90537716 +O 3.62395829 4.94327368 18.21104015 +C 5.81281846 4.83191264 17.23159766 +C 4.60269285 5.52153142 17.76236778 +H 6.73110767 5.36586718 17.48659351 +H 5.8476903 3.78472975 17.53145515 +H 4.6412166 6.63453216 17.73768541 + + The two lowest frequencies, 0.0 and 9.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 280, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.52766,0.0197098,-2.49332e-05,1.52273e-08,-3.58081e-12,100.205,4.89214], Tmin=(298.15,'K'), Tmax=(1034.98,'K')), NASAPolynomial(coeffs=[2.30786,0.0048945,-3.47329e-06,1.41199e-09,-2.45567e-13,-694.175,-13.746], Tmin=(1034.98,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.0314366,'kJ/mol'), Cp0=(2.57767e-28,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.6528266987228248 [kcal/mol] +Sf298: 2.1514071581475576 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.012703 1.64193793 12.61197461 +Pt 2.84398421 1.64193632 12.61201785 +Pt 5.66250377 1.6434782 12.62292353 +Pt 1.41563056 4.08480956 12.58948318 +Pt 4.25458714 4.08215351 12.62292983 +Pt 7.07047211 4.08215844 12.62292447 +Pt 2.83280511 6.53940388 12.58948541 +Pt 5.66253155 6.52384054 12.61200152 +Pt 8.49221605 6.53939323 12.58947334 +Pt 0.00047861 0.00026719 14.91868796 +Pt 2.83086084 0.00020412 14.91866522 +Pt 5.66251606 -0.02780117 14.91136667 +Pt 1.41561762 2.45141021 14.9186329 +Pt 4.20811458 2.42956037 15.06622042 +Pt 7.11702385 2.42952088 15.06633673 +Pt 2.80725512 4.91780839 14.91139689 +Pt 5.66257262 4.94866414 15.06642642 +Pt 8.51781763 4.91783364 14.91143256 +C 5.66249969 3.26930004 16.14803692 +H 5.66246035 3.26920222 17.24158937 +""", +) + + +entry( + index = 281, + label = "N=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60053,0.0585206,-7.99632e-05,5.84141e-08,-1.71193e-11,-4907.65,35.9992], Tmin=(298.15,'K'), Tmax=(817.136,'K')), NASAPolynomial(coeffs=[4.73345,0.0226196,-1.406e-05,4.64619e-09,-6.69089e-13,-6106.21,2.09812], Tmin=(817.136,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.5227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.317734367717477 [kcal/mol] +Sf298: 70.65293338159658 [cal/(mol-K)] +O 10.85709577 13.14988531 13.14988531 +N 14.22977265 11.7345198 11.7345198 +C 11.82063526 10.96074441 10.96074441 +C 10.73110453 11.93777615 11.93777615 +C 13.09550968 11.33773638 11.33773638 +H 11.58063689 9.90621725 9.90621725 +H 9.72578491 11.46887464 11.46887464 +H 14.85064217 11.89798288 11.89798288 +""", +) + + +entry( + index = 282, + label = "[O-]N=[NH+]OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63283,0.0682537,-0.000101418,7.733e-08,-2.33035e-11,-24058.4,36.913], Tmin=(298.15,'K'), Tmax=(801.059,'K')), NASAPolynomial(coeffs=[6.64558,0.0219193,-1.46488e-05,5.11229e-09,-7.63439e-13,-25544.8,-5.79106], Tmin=(801.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.51,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018959,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.84228649067457 [kcal/mol] +Sf298: 76.28123435976754 [cal/(mol-K)] +O 12.22543026 11.93857926 11.93857926 +O 13.20969672 11.08899952 11.08899952 +O 10.47234155 10.01277482 10.01277482 +N 11.00681196 12.14309069 12.14309069 +N 10.0879535 11.14879076 11.14879076 +C 13.23718039 11.35092334 11.35092334 +H 10.60026817 13.04056555 13.04056555 +H 14.0656273 11.18805329 11.18805329 +""", +) + + +entry( + index = 283, + label = "NONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54779,0.0633965,-9.16613e-05,7.11289e-08,-2.18644e-11,22195,35.3688], Tmin=(298.15,'K'), Tmax=(792.303,'K')), NASAPolynomial(coeffs=[5.88,0.0208481,-1.11078e-05,3.3487e-09,-4.77243e-13,20859.5,-3.32833], Tmin=(792.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.006,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215433,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.84253211228175 [kcal/mol] +Sf298: 72.05669721647597 [cal/(mol-K)] +O 13.1642718 10.80445255 10.80445255 +N 11.91951331 10.82506821 10.82506821 +N 11.17718733 11.97036402 11.97036402 +N 14.15379969 11.57388167 11.57388167 +H 11.4865248 10.00022919 10.00022919 +H 10.82714935 12.40607832 12.40607832 +H 10.43866541 11.80782903 11.80782903 +H 14.45774907 12.2678299 12.2678299 +H 14.92670109 10.92097196 10.92097196 +""", +) + + +entry( + index = 284, + label = "COCOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {8,S} +4 O u0 p2 c0 {8,S} {14,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77721,0.0996002,-0.0001275,8.9156e-08,-2.53707e-11,-89140.3,49.1986], Tmin=(298.15,'K'), Tmax=(831.863,'K')), NASAPolynomial(coeffs=[6.7724,0.044065,-2.73618e-05,8.90536e-09,-1.25344e-12,-91061.9,-4.39564], Tmin=(831.863,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-742.704,'kJ/mol'), Cp0=(0.000345196,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -173.09035509634893 [kcal/mol] +Sf298: 92.87890010153532 [cal/(mol-K)] +O 11.81392667 11.84194908 11.84194908 +O 13.85829361 10.76636268 10.76636268 +O 14.56149691 11.78180725 11.78180725 +O 16.45216027 12.73475129 12.73475129 +O 16.40168416 11.19164965 11.19164965 +C 12.5496558 10.71424479 10.71424479 +C 10.58265914 11.9958459 11.9958459 +C 15.87006579 11.81937659 11.81937659 +H 12.17479893 9.78871605 9.78871605 +H 12.54884973 10.62187522 10.62187522 +H 10.7558435 12.08265454 12.08265454 +H 10.12826709 12.91327079 12.91327079 +H 9.90035431 11.15672626 11.15672626 +H 17.3817101 12.78201833 12.78201833 +""", +) + + +entry( + index = 285, + label = "CC(=C)C#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81805,0.0629713,-8.00889e-05,5.8035e-08,-1.72463e-11,11007.4,37.3396], Tmin=(298.15,'K'), Tmax=(802.767,'K')), NASAPolynomial(coeffs=[4.09315,0.0285363,-1.57493e-05,4.60637e-09,-6.08282e-13,9897.68,5.51504], Tmin=(802.767,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.715,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.568746654760506 [kcal/mol] +Sf298: 73.47149045243259 [cal/(mol-K)] +N 11.68834134 14.14559551 14.14559551 +C 11.22882582 11.2432904 11.2432904 +C 10.85602585 11.74801548 11.74801548 +C 10.14354699 11.04786594 11.04786594 +C 11.3052904 13.06898495 13.06898495 +H 10.81848051 11.89561225 11.89561225 +H 12.31366951 11.23430259 11.23430259 +H 10.84660586 10.23429313 10.23429313 +H 9.8928532 11.45625353 11.45625353 +H 9.79035437 10.05129815 10.05129815 +""", +) + + +entry( + index = 286, + label = "CC=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.71748,0.0826579,-9.02099e-05,5.64369e-08,-1.4803e-11,-41387,46.9699], Tmin=(298.15,'K'), Tmax=(880.2,'K')), NASAPolynomial(coeffs=[3.50145,0.0453073,-2.65577e-05,8.22599e-09,-1.10971e-12,-42833.9,8.36723], Tmin=(880.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-346.1,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.11882685596817 [kcal/mol] +Sf298: 81.85147892647711 [cal/(mol-K)] +O 11.88335865 10.30894842 10.30894842 +O 10.69259518 12.13464539 12.13464539 +C 10.96097008 10.74693022 10.74693022 +C 15.26481669 11.66989497 11.66989497 +C 13.78098437 11.4500349 11.4500349 +C 13.21892183 10.62522561 10.62522561 +H 11.35691004 10.54776333 10.54776333 +H 10.06239876 10.15677877 10.15677877 +H 15.79462228 11.08082438 11.08082438 +H 15.66514186 11.39524558 11.39524558 +H 15.51613671 12.72360293 12.72360293 +H 13.16931673 12.0143972 12.0143972 +H 13.80436361 10.08612827 10.08612827 +H 10.25198356 12.33329714 12.33329714 +""", +) + + +entry( + index = 287, + label = "NC=CN", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98748,0.0635774,-8.30204e-05,6.04121e-08,-1.77515e-11,8114.38,37.1886], Tmin=(298.15,'K'), Tmax=(818.03,'K')), NASAPolynomial(coeffs=[4.69716,0.026002,-1.41213e-05,4.26306e-09,-5.92171e-13,6857.1,1.65794], Tmin=(818.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(66.5405,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.730414588829372 [kcal/mol] +Sf298: 71.39306138375997 [cal/(mol-K)] +N 14.31492033 10.99993731 10.99993731 +N 10.57771684 10.69653476 10.69653476 +C 12.96124833 10.92831087 10.92831087 +C 11.9340869 10.73253917 10.73253917 +H 12.77851379 11.04232714 11.04232714 +H 12.11928642 10.65572392 10.65572392 +H 14.90120858 11.5274639 11.5274639 +H 14.7368027 10.08223561 10.08223561 +H 10.41889452 10.56241412 10.56241412 +H 10.02133475 10.04553845 10.04553845 +""", +) + + +entry( + index = 288, + label = "CC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29328,0.0602081,-8.22046e-05,6.2937e-08,-1.95648e-11,-3314.61,35.9281], Tmin=(298.15,'K'), Tmax=(774.412,'K')), NASAPolynomial(coeffs=[4.56128,0.0248028,-1.36259e-05,3.89974e-09,-5.06024e-13,-4376.26,4.61123], Tmin=(774.412,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.981,'kJ/mol'), Cp0=(0.00034476,'J/(mol*K)'), CpInf=(0.00215392,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.8450550344780146 [kcal/mol] +Sf298: 74.86146423723116 [cal/(mol-K)] +O 11.44008247 13.03458026 13.03458026 +N 13.01207027 11.88879889 11.88879889 +N 13.77774931 11.14091334 11.14091334 +C 10.70482503 10.9782967 10.9782967 +C 11.67756896 12.0463834 12.0463834 +H 9.6996817 11.25133789 11.25133789 +H 11.00201053 10.03382625 10.03382625 +H 10.74098087 10.82934285 10.82934285 +H 14.68970821 11.15193705 11.15193705 +""", +) + + +entry( + index = 289, + label = "CCCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.36968,0.0903555,-9.68993e-05,5.87877e-08,-1.49412e-11,-82505.4,50.8166], Tmin=(298.15,'K'), Tmax=(901.707,'K')), NASAPolynomial(coeffs=[3.64245,0.0503771,-3.03944e-05,9.61783e-09,-1.30864e-12,-84130.6,8.27074], Tmin=(901.707,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-688.365,'kJ/mol'), Cp0=(0.000344807,'J/(mol*K)'), CpInf=(0.00370597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -160.64469054811983 [kcal/mol] +Sf298: 86.1205614872544 [cal/(mol-K)] +O 13.02935297 12.10283315 12.10283315 +O 15.04820811 12.91536041 12.91536041 +O 14.48550105 11.16222093 11.16222093 +C 11.13229768 11.74019436 11.74019436 +C 11.96365841 11.17970274 11.17970274 +C 10.3723607 13.02502105 13.02502105 +C 14.20109237 11.9691238 11.9691238 +H 10.42301291 10.95473904 10.95473904 +H 11.78296073 11.89793068 11.89793068 +H 11.36673645 11.06982571 11.06982571 +H 12.41413664 10.22399063 10.22399063 +H 11.05617328 13.829902 13.829902 +H 9.78169594 13.36421933 13.36421933 +H 9.6870516 12.86658052 12.86658052 +H 15.88359449 12.79936633 12.79936633 +""", +) + + +entry( + index = 290, + label = "CC=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.97862,0.0881219,-7.37428e-05,3.62035e-08,-7.82942e-12,-6035.04,53.0462], Tmin=(298.15,'K'), Tmax=(997.893,'K')), NASAPolynomial(coeffs=[0.58159,0.0618228,-3.42064e-05,9.78741e-09,-1.21071e-12,-7344.18,21.4115], Tmin=(997.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.2409,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00448056,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.915966670074278 [kcal/mol] +Sf298: 84.00983479548174 [cal/(mol-K)] +C 14.98083549 12.69975078 12.69975078 +C 13.74149111 12.20624758 12.20624758 +C 15.68397026 13.85718828 13.85718828 +C 10.7101075 11.93541264 11.93541264 +C 13.07343659 11.0177829 11.0177829 +C 11.79617752 10.90031043 10.90031043 +H 15.68024937 11.86676441 11.86676441 +H 14.67566203 13.01049174 13.01049174 +H 14.05718012 11.93152365 11.93152365 +H 13.04001622 13.03664618 13.03664618 +H 15.00091135 14.6976427 14.6976427 +H 16.04855707 13.54691076 13.54691076 +H 16.53767834 14.22202639 14.22202639 +H 11.07195122 12.91249591 12.91249591 +H 9.92628608 11.62472282 11.62472282 +H 10.22425473 12.05847085 12.05847085 +H 13.71814518 10.15107715 10.15107715 +H 11.49031046 9.94603802 9.94603802 +""", +) + + +entry( + index = 291, + label = "C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4919,0.0551136,-5.56046e-05,3.20282e-08,-7.77975e-12,8712.77,39.2571], Tmin=(298.15,'K'), Tmax=(934.556,'K')), NASAPolynomial(coeffs=[1.83501,0.0323141,-1.9011e-05,5.92437e-09,-7.96883e-13,7717.1,13.9184], Tmin=(934.556,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.7832,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.252708417271993 [kcal/mol] +Sf298: 66.74137659503346 [cal/(mol-K)] +C 13.27130472 11.9077835 11.9077835 +C 12.09073444 11.07749691 11.07749691 +C 14.53374291 11.47767833 11.47767833 +C 10.82759769 11.50724066 11.50724066 +H 13.09409276 12.94728347 12.94728347 +H 12.26507091 10.03779245 10.03779245 +H 14.75233504 10.44932344 10.44932344 +H 15.37894569 12.14035217 12.14035217 +H 10.60720183 12.53531741 12.53531741 +H 9.98277795 10.84480508 10.84480508 +""", +) + + +entry( + index = 292, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52524,0.0702165,-8.89062e-05,6.10646e-08,-1.70476e-11,-71921.2,42.173], Tmin=(298.15,'K'), Tmax=(845.636,'K')), NASAPolynomial(coeffs=[4.71341,0.031245,-1.97756e-05,6.56286e-09,-9.34366e-13,-73314.6,3.80794], Tmin=(845.636,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-599.219,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00241245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -140.14947354107207 [kcal/mol] +Sf298: 78.63648851334563 [cal/(mol-K)] +O 13.8952114 10.75869611 10.75869611 +O 13.12763228 12.83150959 12.83150959 +O 9.89899596 10.7173457 10.7173457 +C 11.58289916 10.97075774 10.97075774 +C 12.92924431 11.64307091 11.64307091 +C 10.6209311 11.46008027 11.46008027 +H 11.1675994 11.30248207 11.30248207 +H 11.64247838 9.88549189 9.88549189 +H 10.62124436 12.55518314 12.55518314 +H 14.71618787 11.26856895 11.26856895 +""", +) + + +entry( + index = 293, + label = "NCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60789,0.0588857,-5.95906e-05,3.51723e-08,-8.80631e-12,5405.02,40.1999], Tmin=(298.15,'K'), Tmax=(911.445,'K')), NASAPolynomial(coeffs=[1.9247,0.0346038,-1.96267e-05,5.93948e-09,-7.87603e-13,4396.55,14.0216], Tmin=(911.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.286,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267157,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.885159620320131 [kcal/mol] +Sf298: 69.23485535048938 [cal/(mol-K)] +N 14.33527388 10.84802671 10.84802671 +C 13.18062339 11.75246952 11.75246952 +C 12.00258135 11.46957704 11.46957704 +C 10.79461685 11.08850462 11.08850462 +H 12.87135941 11.69587256 11.69587256 +H 13.54350606 12.77149486 12.77149486 +H 12.18928145 11.56191133 11.56191133 +H 14.72891664 10.96834273 10.96834273 +H 14.02523245 9.88113083 9.88113083 +H 10.56871417 10.98215745 10.98215745 +H 9.99090251 10.87728644 10.87728644 +""", +) + + +entry( + index = 294, + label = "OCCN=N", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59127,0.0648826,-7.18656e-05,4.56818e-08,-1.21769e-11,-2326.8,41.7474], Tmin=(298.15,'K'), Tmax=(867.974,'K')), NASAPolynomial(coeffs=[2.83108,0.0352834,-2.07097e-05,6.38759e-09,-8.58292e-13,-3441.6,11.6731], Tmin=(867.974,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.8043,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267157,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.11773391314971 [kcal/mol] +Sf298: 75.13730776880104 [cal/(mol-K)] +O 11.14861034 12.12667308 12.12667308 +N 13.73966162 11.73722389 11.73722389 +N 14.55779026 12.43836037 12.43836037 +C 12.97184406 10.71029676 10.71029676 +C 11.47694397 10.95351842 10.95351842 +H 13.22045941 9.74859861 9.74859861 +H 13.25128384 10.69284434 10.69284434 +H 11.2371117 11.08667212 11.08667212 +H 10.93208946 10.07921953 10.07921953 +H 10.27421285 12.43492346 12.43492346 +H 14.59064919 12.18955239 12.18955239 +""", +) + + +entry( + index = 295, + label = "N=CC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33845,0.0425056,-6.37866e-05,5.1731e-08,-1.66975e-11,20269.1,29.9979], Tmin=(298.15,'K'), Tmax=(755.304,'K')), NASAPolynomial(coeffs=[4.00515,0.0142058,-7.58283e-06,2.12164e-09,-2.76678e-13,19461.9,5.71788], Tmin=(755.304,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(168.474,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.30569873050857 [kcal/mol] +Sf298: 64.84352104817488 [cal/(mol-K)] +N 9.96212134 10.82521491 10.82521491 +N 13.43362931 11.03409694 11.03409694 +C 10.87650539 11.51744335 11.51744335 +C 12.29428471 11.25665565 11.25665565 +H 10.59509127 12.37792285 12.37792285 +H 10.36246088 10.05120869 10.05120869 +""", +) + + +entry( + index = 296, + label = "NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67428,0.0391136,-5.40704e-05,4.0752e-08,-1.22878e-11,21815.9,30.3312], Tmin=(298.15,'K'), Tmax=(801.926,'K')), NASAPolynomial(coeffs=[3.26579,0.0144721,-7.97762e-06,2.43288e-09,-3.41599e-13,21023.6,7.58871], Tmin=(801.926,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(180.965,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137879,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.01283601596425 [kcal/mol] +Sf298: 60.377111752970634 [cal/(mol-K)] +N 10.82681929 10.52400087 10.52400087 +N 12.04140887 9.97494375 9.97494375 +N 12.99701891 10.76152354 10.76152354 +H 10.08314459 10.04871276 10.04871276 +H 10.78058042 11.53811856 11.53811856 +H 13.84728609 10.20931018 10.20931018 +""", +) + + +entry( + index = 297, + label = "1Nu0p1c0{2,T}{3,vdW}2Nu0p1c0{1,T}3Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 N u0 p1 c0 {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.40634,0.0081167,-1.84545e-05,2.1411e-08,-9.28652e-12,-3620.65,-3.35983], Tmin=(298.15,'K'), Tmax=(677.067,'K')), NASAPolynomial(coeffs=[3.20003,0.00170445,-4.30794e-07,-9.49925e-11,4.23887e-14,-3688.62,-6.58771], Tmin=(677.067,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-28.9206,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.302068017672071 [kcal/mol] +Sf298: 24.083476481709095 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00228938 1.63609045 12.58017314 +Pt 2.82875677 1.63603961 12.58041963 +Pt 5.66270868 1.63387997 12.59202956 +Pt 1.41547791 4.08384245 12.58021108 +Pt 4.26406518 4.09654267 12.63128102 +Pt 7.06106707 4.0963957 12.63106945 +Pt 2.830591 6.53891257 12.59200562 +Pt 5.66247024 6.5186432 12.63126802 +Pt 8.4944977 6.53874392 12.59206136 +Pt -0.01527435 0.02550152 14.90702065 +Pt 2.84644249 0.02537164 14.90725228 +Pt 5.66261796 -4.942e-05 14.92165499 +Pt 1.41545114 2.45204085 14.92180504 +Pt 4.23250824 2.4260981 14.90723118 +Pt 7.0926507 2.42612428 14.90702431 +Pt 2.80152749 4.90437851 14.90702668 +Pt 5.66248926 4.90389052 15.05239836 +Pt 8.52336471 4.90422432 14.90706556 +N 5.66256059 4.9038628 17.08162581 +N 5.66250532 4.90389869 18.19866683 + + The two lowest frequencies, 87.6 and 87.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 298, + label = "CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60554,0.0572311,-7.18101e-05,5.11107e-08,-1.49753e-11,-2226.67,36.2879], Tmin=(298.15,'K'), Tmax=(809.387,'K')), NASAPolynomial(coeffs=[3.55713,0.0267758,-1.53698e-05,4.62364e-09,-6.16919e-13,-3224.29,7.85976], Tmin=(809.387,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-19.2868,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215425,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.9905286646389215 [kcal/mol] +Sf298: 71.0061106940063 [cal/(mol-K)] +O 15.37276272 10.34457485 10.34457485 +C 11.10504547 10.81598881 10.81598881 +C 12.09120506 11.94289173 11.94289173 +C 13.41932777 11.83446576 11.83446576 +C 14.36684999 10.95058749 10.95058749 +H 11.59352792 9.84927355 9.84927355 +H 10.39050977 10.95628707 10.95628707 +H 10.51453367 10.81983902 10.81983902 +H 11.65491048 12.93766 12.93766 +""", +) + + +entry( + index = 299, + label = "COCOCC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58949,0.0847574,-8.80002e-05,5.42624e-08,-1.4434e-11,-57480.9,48.3853], Tmin=(298.15,'K'), Tmax=(854.957,'K')), NASAPolynomial(coeffs=[2.52487,0.0514706,-2.95967e-05,8.71924e-09,-1.11601e-12,-58697.4,15.1778], Tmin=(854.957,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.752,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00370498,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.80913921201441 [kcal/mol] +Sf298: 87.51466892842613 [cal/(mol-K)] +O 13.20449748 10.99651569 10.99651569 +O 15.41724141 11.09032148 11.09032148 +O 10.62679837 10.83964886 10.83964886 +C 12.1281143 10.90969107 10.90969107 +C 14.44585039 11.08645483 11.08645483 +C 16.73992412 11.15160767 11.15160767 +C 10.7973876 10.8285321 10.8285321 +H 12.0770935 11.78212032 11.78212032 +H 12.20113756 10.01925437 10.01925437 +H 14.58470492 10.21867614 10.21867614 +H 14.49522251 12.01719555 12.01719555 +H 16.89615859 12.07013554 12.07013554 +H 16.95429692 10.28550843 10.28550843 +H 17.41466425 11.14505217 11.14505217 +H 9.94248384 10.75303761 10.75303761 +""", +) + + +entry( + index = 300, + label = "CN=NCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51345,0.0815215,-8.89256e-05,5.62811e-08,-1.5015e-11,-6366.89,46.0905], Tmin=(298.15,'K'), Tmax=(865.789,'K')), NASAPolynomial(coeffs=[3.33252,0.0452732,-2.61256e-05,7.92521e-09,-1.05229e-12,-7725.51,9.36884], Tmin=(865.789,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.7729,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344726,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.484368662699332 [kcal/mol] +Sf298: 81.85061300635297 [cal/(mol-K)] +O 16.41490572 11.21426947 11.21426947 +N 12.76628409 11.31438063 11.31438063 +N 11.89336111 11.67025302 11.67025302 +C 14.09537636 11.8806101 11.8806101 +C 15.07451104 10.73741234 10.73741234 +C 10.57080924 11.09161594 11.09161594 +H 14.05977423 12.59789846 12.59789846 +H 14.42190686 12.38614743 12.38614743 +H 15.0231901 9.97401449 9.97401449 +H 14.80064968 10.27081354 10.27081354 +H 9.87102735 11.9200309 11.9200309 +H 10.25381769 10.5443042 10.5443042 +H 10.57736143 10.43870902 10.43870902 +H 16.76399117 11.48026775 11.48026775 +""", +) + + +entry( + index = 301, + label = "N=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.39805,0.0420325,-6.0784e-05,4.80131e-08,-1.52446e-11,3379.25,30.4173], Tmin=(298.15,'K'), Tmax=(761.881,'K')), NASAPolynomial(coeffs=[3.62186,0.0156759,-8.89019e-06,2.60242e-09,-3.43073e-13,2614.37,7.56463], Tmin=(761.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.977,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.704497548690705 [kcal/mol] +Sf298: 64.9274702240647 [cal/(mol-K)] +O 10.100867 11.2426468 11.2426468 +N 12.28952494 10.57492528 10.57492528 +N 12.87976443 10.10814338 10.10814338 +C 10.86782356 10.81345449 10.81345449 +H 10.61790962 10.55917024 10.55917024 +H 13.8644637 9.95468767 9.95468767 +""", +) + + +entry( + index = 302, + label = "NNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48858,0.0620251,-9.65377e-05,8.40606e-08,-2.91869e-11,-33808.1,33.6835], Tmin=(298.15,'K'), Tmax=(708.521,'K')), NASAPolynomial(coeffs=[5.82874,0.0207134,-9.0744e-06,1.76132e-09,-1.46855e-13,-34845,0.903255], Tmin=(708.521,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.821,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00215462,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.98258300199304 [kcal/mol] +Sf298: 79.65493499498533 [cal/(mol-K)] +O 11.84676685 12.41945724 12.41945724 +O 10.95263887 10.54649292 10.54649292 +N 13.92912847 10.0815353 10.0815353 +N 14.12992465 11.16739301 11.16739301 +C 10.8479674 11.58729568 11.58729568 +H 12.91150213 9.8928277 9.8928277 +H 15.13704163 11.39152236 11.39152236 +H 12.7030874 12.05368816 12.05368816 +H 9.89387855 11.96798177 11.96798177 +""", +) + + +entry( + index = 303, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.09128,0.0279507,-1.68295e-05,3.7128e-09,3.71139e-13,-7523.16,12.093], Tmin=(298.15,'K'), Tmax=(852.116,'K')), NASAPolynomial(coeffs=[-0.0944677,0.0250315,-1.47893e-05,4.54067e-09,-5.82938e-13,-7756.94,7.06854], Tmin=(852.116,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.7115,'kJ/mol'), Cp0=(8.3145,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.410177322345765 [kcal/mol] +Sf298: 26.81021958923938 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00646117 1.63090721 12.58505899 +Pt 2.83715644 1.63155278 12.58803727 +Pt 5.66652481 1.6333458 12.59211954 +Pt 1.42208268 4.08304619 12.58502038 +Pt 4.27027222 4.09413308 12.6293062 +Pt 7.06823561 4.09246223 12.62218464 +Pt 2.83606337 6.53588775 12.59177317 +Pt 5.66787151 6.51476756 12.62926728 +Pt 8.49709872 6.53607042 12.5920699 +Pt 0.01257666 -0.00251825 14.90803386 +Pt 2.84050324 -0.0011641 14.91444074 +Pt 5.6721817 -0.00493252 14.91406647 +Pt 1.4268566 2.44596313 14.91724359 +Pt 4.25304862 2.44538163 14.9146703 +Pt 7.09317513 2.44273739 14.90496415 +Pt 2.83988661 4.8949344 14.90797957 +Pt 5.67672476 4.89610669 15.15841864 +Pt 8.50961393 4.89639683 14.90485608 +C 4.68583919 5.46857921 18.00760905 +C 5.8268505 4.8136008 17.25745962 +H 3.72315161 4.99697652 17.79858958 +H 4.60359049 6.53655676 17.79409934 +H 4.87883881 5.36146312 19.08485867 +H 5.89912325 3.74606753 17.4742933 +H 6.78489743 5.2914159 17.47115304 + + The two lowest frequencies, 0.0 and 18.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 304, + label = "CC(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53471,0.0754915,-9.98023e-05,7.20498e-08,-2.0962e-11,-46960.8,40.1417], Tmin=(298.15,'K'), Tmax=(823.082,'K')), NASAPolynomial(coeffs=[5.71271,0.0305493,-1.78953e-05,5.70545e-09,-8.09949e-13,-48483.1,-2.6709], Tmin=(823.082,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-391.543,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.23982981809459 [kcal/mol] +Sf298: 76.83228631139791 [cal/(mol-K)] +O 12.89864158 10.60841906 10.60841906 +O 12.144836 12.74166962 12.74166962 +O 14.29726265 10.86812874 10.86812874 +C 12.02084574 11.34595509 11.34595509 +C 10.63525712 10.80547412 10.80547412 +H 12.28841825 11.16344436 11.16344436 +H 10.5745155 9.73793286 9.73793286 +H 10.41309649 10.96285202 10.96285202 +H 9.89376207 11.33355241 11.33355241 +H 11.96733777 12.95548903 12.95548903 +H 14.55801681 9.95635186 9.95635186 +""", +) + + +entry( + index = 305, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3658,0.0482442,-5.12587e-05,2.90648e-08,-6.73716e-12,-1547.94,12.8832], Tmin=(298.15,'K'), Tmax=(985.004,'K')), NASAPolynomial(coeffs=[2.24309,0.0254658,-1.65687e-05,5.58469e-09,-7.77402e-13,-2652.83,-14.0913], Tmin=(985.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.6179,'kJ/mol'), Cp0=(0.00165863,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.6033462149156914 [kcal/mol] +Sf298: 12.02628139188404 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01586439 1.64844832 12.60494838 +Pt 2.84407941 1.64748452 12.60463595 +Pt 5.66134319 1.63808484 12.61915864 +Pt 1.41442243 4.0893958 12.58330427 +Pt 4.26546124 4.0836661 12.64892212 +Pt 7.05695483 4.08415099 12.64993377 +Pt 2.83272336 6.53432621 12.58461969 +Pt 5.66145925 6.513369 12.62593272 +Pt 8.49045034 6.53429949 12.58489581 +Pt -0.01132982 0.02444269 14.89820802 +Pt 2.83604545 0.02216615 14.89854603 +Pt 5.65987511 -0.04109606 14.90736282 +Pt 1.41162331 2.45652104 14.91603977 +Pt 4.19457205 2.41334442 15.04880178 +Pt 7.1196544 2.41631187 15.05233363 +Pt 2.80844046 4.90880864 14.90618749 +Pt 5.65738245 5.01636128 15.20044198 +Pt 8.51017232 4.90881508 14.90737019 +C 5.6504955 3.59921329 17.58840685 +C 5.64632074 5.11181621 17.32416126 +C 5.65296216 3.16510817 16.14861886 +H 4.76071169 3.24743823 18.11822503 +H 6.54333225 3.25489988 18.11854831 +H 4.73842708 5.62746356 17.62538399 +H 6.5460403 5.63569363 17.63468569 +""", +) + + +entry( + index = 306, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04599,0.0358563,-4.26081e-05,2.74484e-08,-7.22565e-12,4733.6,7.59069], Tmin=(298.15,'K'), Tmax=(881.027,'K')), NASAPolynomial(coeffs=[1.96445,0.0176438,-1.15925e-05,3.97336e-09,-5.62716e-13,4027.11,-11.2484], Tmin=(881.027,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.5021,'kJ/mol'), Cp0=(0.00664894,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.712728758763081 [kcal/mol] +Sf298: 9.847924300965623 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02735717 1.6556059 12.64154525 +Pt 2.80879663 1.6359823 12.56012417 +Pt 5.68009319 1.65524668 12.60749794 +Pt 1.42248263 4.09772013 12.57568102 +Pt 4.26154457 4.10881886 12.60401725 +Pt 7.07356628 4.09706129 12.62044336 +Pt 2.83461749 6.55732775 12.59340935 +Pt 5.65846015 6.50827282 12.67227702 +Pt 8.49639297 6.56920592 12.57648253 +Pt 0.00106545 0.05469795 14.94076974 +Pt 2.84287938 0.06124623 14.93014143 +Pt 5.66795994 0.04017193 14.92760364 +Pt 1.42489073 2.4882094 14.91885609 +Pt 4.20613787 2.44855684 14.8387564 +Pt 7.07787333 2.46996836 15.09413278 +Pt 2.83353041 4.94828058 14.89720599 +Pt 5.66942402 4.99832128 15.11996927 +Pt 8.55464113 4.97472676 14.85363271 +C 5.5079522 4.1648553 17.15104668 +C 6.74209312 3.70657466 16.63178292 +H 5.53042498 4.93181975 17.92377002 +H 4.62417111 3.53385961 17.16158096 +H 7.64833733 4.08566559 17.10908451 +""", +) + + +entry( + index = 307, + label = "CN=NC(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39117,0.0761293,-9.52649e-05,6.83679e-08,-2.02612e-11,-6666.05,41.2226], Tmin=(298.15,'K'), Tmax=(800.957,'K')), NASAPolynomial(coeffs=[4.63259,0.0360637,-2.02418e-05,5.93158e-09,-7.75746e-13,-7951.56,4.29241], Tmin=(800.957,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.3909,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.958719138006098 [kcal/mol] +Sf298: 81.32146993948048 [cal/(mol-K)] +O 14.52563039 9.83977103 9.83977103 +N 12.38679621 11.62236887 11.62236887 +N 13.00061902 11.55127997 11.55127997 +C 15.39845326 11.99690267 11.99690267 +C 11.01950656 12.14184046 12.14184046 +C 14.34266088 10.99670529 10.99670529 +H 15.2482057 12.27601275 12.27601275 +H 15.29749577 12.90809321 12.90809321 +H 16.38822293 11.5663328 11.5663328 +H 10.77096839 12.39480431 12.39480431 +H 10.93264794 13.01361348 13.01361348 +H 10.3419482 11.37826873 11.37826873 +""", +) + + +entry( + index = 308, + label = "C=C(C)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.75792,0.0959309,-9.7587e-05,5.76326e-08,-1.44876e-11,-24260,51.0487], Tmin=(298.15,'K'), Tmax=(903.664,'K')), NASAPolynomial(coeffs=[3.01043,0.0571138,-3.31464e-05,1.00866e-08,-1.3324e-12,-25844.6,9.63576], Tmin=(903.664,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-204.294,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.653301552822136 [kcal/mol] +Sf298: 85.40909649700447 [cal/(mol-K)] +O 13.37298217 10.02024301 10.02024301 +C 14.39390601 11.83540973 11.83540973 +C 15.23260796 12.6374162 12.6374162 +C 11.7093282 13.22359031 13.22359031 +C 11.9149544 11.89142348 11.89142348 +C 13.22570616 11.14991183 11.14991183 +C 10.94966573 11.31379708 11.31379708 +H 15.01068674 11.04827584 11.04827584 +H 14.05169153 12.49163838 12.49163838 +H 16.08457615 13.10610216 13.10610216 +H 14.64555469 13.42687145 13.42687145 +H 15.60911339 11.97665463 11.97665463 +H 11.79551136 13.13273872 13.13273872 +H 10.72015589 13.62218992 13.62218992 +H 12.4507091 13.96194066 13.96194066 +H 11.11219053 10.35072882 10.35072882 +H 9.98785289 11.79191167 11.79191167 +""", +) + + +entry( + index = 309, + label = "CNCO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27103,0.058519,-6.13754e-05,3.84722e-08,-1.02856e-11,-23084.7,39.3442], Tmin=(298.15,'K'), Tmax=(862.732,'K')), NASAPolynomial(coeffs=[2.0424,0.0338811,-1.85342e-05,5.36378e-09,-6.90594e-13,-24001.5,14.4951], Tmin=(862.732,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.286,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.58247273452087 [kcal/mol] +Sf298: 71.02561033825663 [cal/(mol-K)] +O 10.21658882 10.15709625 10.15709625 +N 11.94973398 11.78731025 11.78731025 +C 10.76450111 11.33055535 11.33055535 +C 13.17209708 11.03809055 11.03809055 +H 10.03893681 12.15353729 12.15353729 +H 10.95609578 11.02588944 11.02588944 +H 13.0613602 10.01006245 10.01006245 +H 13.40642971 11.01374981 11.01374981 +H 14.01418208 11.48561374 11.48561374 +H 12.08252306 12.7813389 12.7813389 +H 10.12762426 10.34919843 10.34919843 +""", +) + + +entry( + index = 310, + label = "ON=C=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.52603,0.0506014,-8.26344e-05,6.8081e-08,-2.17858e-11,9184.45,30.1377], Tmin=(298.15,'K'), Tmax=(767.941,'K')), NASAPolynomial(coeffs=[5.9348,0.0117386,-6.72232e-06,2.17795e-09,-3.30648e-13,8038.59,-3.88631], Tmin=(767.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.3833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137894,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.61040492442687 [kcal/mol] +Sf298: 66.39534876301977 [cal/(mol-K)] +O 13.34941448 10.74268937 10.74268937 +N 12.66212887 10.81549876 10.81549876 +N 10.23964762 10.40682111 10.40682111 +C 11.43183538 10.6839737 10.6839737 +H 9.57690539 11.1777015 11.1777015 +H 14.2613544 10.91256488 10.91256488 +""", +) + + +entry( + index = 311, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.177604,0.0218063,-3.95891e-05,4.15106e-08,-1.67854e-11,-17009.1,20.9256], Tmin=(298.15,'K'), Tmax=(698.334,'K')), NASAPolynomial(coeffs=[2.51468,0.00596096,-2.72406e-07,-1.06506e-09,2.61483e-13,-17275.6,10.919], Tmin=(698.334,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-140.789,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861725,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.31842433672441 [kcal/mol] +Sf298: 53.676376132958374 [cal/(mol-K)] +O 11.92394189 10.66246221 10.66246221 +C 10.72636541 10.83440679 10.83440679 +H 10.27775839 11.84801593 11.84801593 +H 10.0114246 9.98722574 9.98722574 +""", +) + + +entry( + index = 312, + label = "O=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76818,0.0460284,-6.7399e-05,5.16778e-08,-1.57235e-11,-43552,31.8562], Tmin=(298.15,'K'), Tmax=(794.428,'K')), NASAPolynomial(coeffs=[4.30955,0.0154263,-9.61724e-06,3.18825e-09,-4.64103e-13,-44517.6,3.93342], Tmin=(794.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-362.43,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137868,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.52616350172661 [kcal/mol] +Sf298: 65.44151108910545 [cal/(mol-K)] +O 11.99608484 9.78123786 9.78123786 +O 13.32531048 10.39469581 10.39469581 +O 11.23577638 11.74131676 11.74131676 +C 11.03680291 10.62243843 10.62243843 +H 10.07423111 10.103116 10.103116 +H 13.0941572 11.27747268 11.27747268 +""", +) + + +entry( + index = 313, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.084538,0.0273481,-3.49621e-05,2.31928e-08,-6.22324e-12,1552.59,7.54661], Tmin=(298.15,'K'), Tmax=(857.801,'K')), NASAPolynomial(coeffs=[2.98205,0.0130486,-9.95746e-06,3.75994e-09,-5.59768e-13,1026.48,-6.7776], Tmin=(857.801,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.6613,'kJ/mol'), Cp0=(8.31456,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.92053606936936 [kcal/mol] +Sf298: 27.53208595895708 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02097849 1.64246461 12.62547094 +Pt 2.81988984 1.62814008 12.56114031 +Pt 5.66732989 1.63461733 12.58794863 +Pt 1.40865854 4.10261723 12.62401204 +Pt 4.2491963 4.09073182 12.58794043 +Pt 7.0827147 4.08915349 12.58903205 +Pt 2.83474476 6.54047393 12.59525963 +Pt 5.65869824 6.5163777 12.62557006 +Pt 8.50420479 6.52439362 12.62408606 +Pt 0.01490779 0.00861695 14.92685252 +Pt 2.84609843 0.04463956 14.91468443 +Pt 5.69260391 0.03798435 14.92355846 +Pt 1.46173719 2.44255578 14.91471091 +Pt 4.22999847 2.44223608 14.88590461 +Pt 7.10699124 2.44119402 14.95137321 +Pt 2.8792147 4.91085693 14.92351234 +Pt 5.66754944 4.93413959 14.95144056 +Pt 8.59658303 4.96311549 14.97282254 +O 8.27135575 4.77539721 17.98905147 +N 6.70541581 3.87167965 16.64991645 +N 7.86526568 4.54110186 16.85589026 +H 6.26164652 3.61551473 17.54031781 + + The two lowest frequencies, 0.0 and 74.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 314, + label = "C=CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32778,0.0641412,-7.70532e-05,5.1719e-08,-1.42914e-11,10768,39.9707], Tmin=(298.15,'K'), Tmax=(849.361,'K')), NASAPolynomial(coeffs=[3.6827,0.0311281,-1.87549e-05,5.96352e-09,-8.24632e-13,9577.05,7.29337], Tmin=(849.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(88.301,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241234,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.925735159873643 [kcal/mol] +Sf298: 73.79074626672934 [cal/(mol-K)] +O 14.44911181 11.89178223 11.89178223 +N 14.25720896 11.08802695 11.08802695 +C 12.82574625 11.05611017 11.05611017 +C 11.82054435 11.94030365 11.94030365 +C 10.72294169 11.50272679 11.50272679 +H 12.99130934 11.29842104 11.29842104 +H 12.56038627 9.99424083 9.99424083 +H 12.03167169 13.00527831 13.00527831 +H 10.48456463 10.44599136 10.44599136 +H 10.02524815 12.18702083 12.18702083 +""", +) + + +entry( + index = 315, + label = "O=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.324432,0.0407737,-8.46472e-05,8.43745e-08,-3.19366e-11,-10412.8,19.2395], Tmin=(298.15,'K'), Tmax=(661.965,'K')), NASAPolynomial(coeffs=[6.48016,0.00357786,-3.64219e-07,-5.05035e-10,1.18543e-13,-11227.8,-7.91899], Tmin=(661.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.369,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000905057,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.085711353985978 [kcal/mol] +Sf298: 59.93650738475907 [cal/(mol-K)] +O 13.66638616 10.32790167 10.32790167 +O 10.0269987 9.92456067 9.92456067 +C 12.48298834 10.19728532 10.19728532 +C 11.21189358 10.05504133 10.05504133 +""", +) + + +entry( + index = 316, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15895,0.0815195,-9.22978e-05,6.15131e-08,-1.72614e-11,-20601.7,44.2763], Tmin=(298.15,'K'), Tmax=(832.355,'K')), NASAPolynomial(coeffs=[3.68498,0.0438255,-2.43708e-05,7.10916e-09,-9.21526e-13,-21907.6,7.87298], Tmin=(832.355,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.805,'kJ/mol'), Cp0=(0.000344802,'J/(mol*K)'), CpInf=(0.00344677,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.602918137557744 [kcal/mol] +Sf298: 82.04296042080036 [cal/(mol-K)] +O 14.60728164 13.54384769 13.54384769 +C 11.59907896 11.79500797 11.79500797 +C 11.05488983 13.11894228 13.11894228 +C 10.94696838 10.5864719 10.5864719 +C 13.11772464 11.70495105 11.70495105 +C 13.90418222 12.67468251 12.67468251 +H 11.34306427 11.74395895 11.74395895 +H 11.48607518 13.97580924 13.97580924 +H 9.97120646 13.16091005 13.16091005 +H 11.27942103 13.22100583 13.22100583 +H 9.86443639 10.59760115 10.59760115 +H 11.33400161 9.6472604 9.6472604 +H 11.14825615 10.60281359 10.60281359 +H 13.61717067 10.78518621 10.78518621 +""", +) + + +entry( + index = 317, + label = "CCOCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33745,0.0773145,-7.91952e-05,4.81633e-08,-1.26117e-11,-42926.8,46.0517], Tmin=(298.15,'K'), Tmax=(868.516,'K')), NASAPolynomial(coeffs=[2.2636,0.0469126,-2.6688e-05,7.85869e-09,-1.00999e-12,-44073.4,15.1361], Tmin=(868.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-358.718,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344659,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.2624656334379 [kcal/mol] +Sf298: 82.00035513404563 [cal/(mol-K)] +O 13.09357599 11.73835707 11.73835707 +O 16.26687185 11.12329676 11.12329676 +C 11.71809641 11.32152433 11.32152433 +C 13.90882235 11.0791175 11.0791175 +C 10.92243116 11.86889201 11.86889201 +C 15.35468614 11.47870072 11.47870072 +H 11.67061184 10.22343215 10.22343215 +H 11.30814531 11.69749873 11.69749873 +H 11.27019979 11.46937368 11.46937368 +H 9.8705185 11.59203156 11.59203156 +H 10.98797008 12.95810237 12.95810237 +H 13.8368419 9.98328869 9.98328869 +H 13.64637881 11.33304046 11.33304046 +H 15.51832477 12.1213376 12.1213376 +""", +) + + +entry( + index = 318, + label = "OC(=C)N=O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80177,0.0634939,-9.05243e-05,6.69503e-08,-1.96201e-11,-11462.3,36.4832], Tmin=(298.15,'K'), Tmax=(821.227,'K')), NASAPolynomial(coeffs=[5.78654,0.0216632,-1.41209e-05,4.9279e-09,-7.39482e-13,-12872.9,-3.2591], Tmin=(821.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-96.0547,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189556,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.17751908499485 [kcal/mol] +Sf298: 71.48950287056901 [cal/(mol-K)] +O 12.26847542 12.97167848 12.97167848 +O 14.21814147 11.29958095 11.29958095 +N 13.11973066 10.75305138 10.75305138 +C 11.98996975 11.657211 11.657211 +C 10.7856716 11.06520119 11.06520119 +H 9.85363318 11.61526664 11.61526664 +H 10.75674817 9.99327321 9.99327321 +H 11.44546379 13.47998466 13.47998466 +""", +) + + +entry( + index = 319, + label = "NC=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96102,0.0702414,-9.80513e-05,7.41764e-08,-2.24145e-11,27494.8,36.2587], Tmin=(298.15,'K'), Tmax=(800.395,'K')), NASAPolynomial(coeffs=[5.98482,0.0255365,-1.42749e-05,4.40056e-09,-6.21374e-13,26062.6,-4.9085], Tmin=(800.395,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(227.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241265,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.632971316759814 [kcal/mol] +Sf298: 72.68774571086352 [cal/(mol-K)] +N 10.54539303 10.43210284 10.43210284 +C 11.59334638 10.26525449 10.26525449 +C 15.40089315 10.68147168 10.68147168 +C 12.88257375 10.43134685 10.43134685 +C 14.11235676 10.5556642 10.5556642 +H 11.28821523 9.91229576 9.91229576 +H 10.7483523 10.9465539 10.9465539 +H 9.64162358 10.63550828 10.63550828 +H 16.16068797 10.44446336 10.44446336 +H 15.73842304 11.02565974 11.02565974 +""", +) + + +entry( + index = 320, + label = "C=C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45604,0.0652285,-9.42241e-05,7.34239e-08,-2.28019e-11,38749.2,33.7113], Tmin=(298.15,'K'), Tmax=(781.471,'K')), NASAPolynomial(coeffs=[5.85591,0.0226865,-1.25724e-05,3.77242e-09,-5.21401e-13,37450,-4.34009], Tmin=(781.471,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(321.765,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 79.91835461682098 [kcal/mol] +Sf298: 70.69716324265163 [cal/(mol-K)] +C 15.68939313 10.82695838 10.82695838 +C 10.50893867 10.75186575 10.75186575 +C 14.37554355 10.78576097 10.78576097 +C 11.82251577 10.75140406 10.75140406 +C 13.09889756 10.76162177 10.76162177 +H 16.22486659 11.70068773 11.70068773 +H 16.28050139 9.99490712 9.99490712 +H 9.92195498 11.11590996 11.11590996 +H 9.96151408 10.39362314 10.39362314 +""", +) + + +entry( + index = 321, + label = "CC=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.51048,0.0954575,-9.82929e-05,5.94365e-08,-1.53536e-11,-25957.9,51.7959], Tmin=(298.15,'K'), Tmax=(882.555,'K')), NASAPolynomial(coeffs=[3.03362,0.0567319,-3.24724e-05,9.7153e-09,-1.26876e-12,-27466,11.6433], Tmin=(882.555,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-218.193,'kJ/mol'), Cp0=(0.00034476,'J/(mol*K)'), CpInf=(0.00422333,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.92865500262936 [kcal/mol] +Sf298: 89.38101543672333 [cal/(mol-K)] +O 12.89108269 9.88621977 9.88621977 +C 11.37876351 10.92510319 10.92510319 +C 10.92306257 12.36540134 12.36540134 +C 16.31000022 12.07880792 12.07880792 +C 12.75124429 10.64163036 10.64163036 +C 15.12535476 11.3764759 11.3764759 +C 13.89257886 11.36291753 11.36291753 +H 10.67403492 10.20583047 10.20583047 +H 11.42440521 10.77596643 10.77596643 +H 11.61526008 13.09771594 13.09771594 +H 10.87258274 12.53453673 12.53453673 +H 9.93560759 12.55246996 12.55246996 +H 17.1101639 11.36212175 11.36212175 +H 16.72966762 12.78632183 12.78632183 +H 16.06685801 12.61886106 12.61886106 +H 15.28284286 10.82305584 10.82305584 +H 13.69181891 11.91380802 11.91380802 +""", +) + + +entry( + index = 322, + label = "[O-]N=[NH+]C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16726,0.0632325,-8.17278e-05,5.68926e-08,-1.59867e-11,8376.96,38.7322], Tmin=(298.15,'K'), Tmax=(844.8,'K')), NASAPolynomial(coeffs=[4.56577,0.0266203,-1.67251e-05,5.59989e-09,-8.08788e-13,7070.29,2.72845], Tmin=(844.8,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.5519,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.12581624944347 [kcal/mol] +Sf298: 72.28016729229947 [cal/(mol-K)] +O 14.63327375 10.65063743 10.65063743 +N 12.84548374 11.90078239 11.90078239 +N 14.21725365 11.78582179 11.78582179 +C 11.92374596 10.87664198 10.87664198 +C 10.59850761 11.05745983 11.05745983 +H 12.38911461 9.92126535 9.92126535 +H 12.54555741 12.8471817 12.8471817 +H 9.93307395 10.22400371 10.22400371 +H 10.14768755 12.02315454 12.02315454 +""", +) + + +entry( + index = 323, + label = "CN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28879,0.043921,-6.37737e-05,5.34216e-08,-1.81016e-11,-21583.3,30.5274], Tmin=(298.15,'K'), Tmax=(721.13,'K')), NASAPolynomial(coeffs=[3.56004,0.0170215,-7.81323e-06,1.68046e-09,-1.61647e-13,-22282.5,8.72045], Tmin=(721.13,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.453,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.703726986164725 [kcal/mol] +Sf298: 67.32122500724674 [cal/(mol-K)] +O 14.19158346 11.07193801 11.07193801 +N 11.95971041 10.23325415 10.23325415 +C 10.58917582 10.69411848 10.69411848 +C 13.05917811 10.72971333 10.72971333 +H 10.03402348 10.22805618 10.22805618 +H 10.52561271 11.77902876 11.77902876 +H 10.12774115 10.39596377 10.39596377 +""", +) + + +entry( + index = 324, + label = "OOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24889,0.052867,-7.59716e-05,5.71465e-08,-1.70255e-11,-13161.5,34.096], Tmin=(298.15,'K'), Tmax=(811.072,'K')), NASAPolynomial(coeffs=[4.88094,0.0177038,-1.09393e-05,3.6917e-09,-5.48525e-13,-14318,1.19175], Tmin=(811.072,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.983,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163766,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.945326772349805 [kcal/mol] +Sf298: 67.83411117206921 [cal/(mol-K)] +O 12.08528468 10.128988 10.128988 +O 13.14009022 11.16679611 11.16679611 +N 10.49719608 11.93187961 11.93187961 +C 10.83846431 10.72435446 10.72435446 +H 10.12575538 9.90130827 9.90130827 +H 11.30345074 12.55591327 12.55591327 +H 13.7659111 10.7186011 10.7186011 +""", +) + + +entry( + index = 325, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.639338,0.0288973,-4.6765e-05,4.04764e-08,-1.39228e-11,-7450.02,-4.01928], Tmin=(298.15,'K'), Tmax=(702.492,'K')), NASAPolynomial(coeffs=[3.94875,0.0100537,-6.52988e-06,2.29383e-09,-3.34742e-13,-7915,-18.8167], Tmin=(702.492,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.8353,'kJ/mol'), Cp0=(0.00270468,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.55053888134989 [kcal/mol] +Sf298: 12.892249508293776 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01437552 1.6374946 12.61418155 +Pt 2.84219312 1.63715941 12.6078212 +Pt 5.6602376 1.63720827 12.62070012 +Pt 1.41427192 4.08320813 12.58929285 +Pt 4.25165946 4.0768136 12.61974959 +Pt 7.07053621 4.07693694 12.61853928 +Pt 2.8327824 6.53489343 12.59177543 +Pt 5.66107473 6.51711717 12.62171688 +Pt 8.49053527 6.53391097 12.59084638 +Pt -0.00150798 -0.0011219 14.92696575 +Pt 2.83710971 0.00418837 14.92377671 +Pt 5.66103261 -0.04099147 14.91702418 +Pt 1.42122419 2.44945306 14.91679805 +Pt 4.2284005 2.42525754 15.05004834 +Pt 7.10713169 2.40820256 15.04914445 +Pt 2.80760421 4.90958489 14.9145308 +Pt 5.65744384 4.96206982 15.0502347 +Pt 8.51081426 4.90665529 14.91146944 +N 5.70949131 3.30579975 17.54402332 +C 5.7078279 3.33340208 16.19375916 +H 5.7994085 2.42839825 18.03662736 +H 5.47049092 4.12897017 18.0776121 +""", +) + + +entry( + index = 326, + label = "ONC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42589,0.0775602,-8.22131e-05,5.12329e-08,-1.35136e-11,-13730.2,44.5239], Tmin=(298.15,'K'), Tmax=(874.879,'K')), NASAPolynomial(coeffs=[2.92251,0.043958,-2.45931e-05,7.31953e-09,-9.63324e-13,-15015.8,10.0555], Tmin=(874.879,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-116.028,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.315087277417646 [kcal/mol] +Sf298: 77.8926252100588 [cal/(mol-K)] +O 14.20058719 10.55798372 10.55798372 +N 12.78467661 10.33716249 10.33716249 +C 11.96075918 11.28705413 11.28705413 +C 10.50209671 11.0374216 11.0374216 +C 12.35753607 12.75694145 12.75694145 +H 12.10050642 11.00410229 11.00410229 +H 9.83985117 11.67747294 11.67747294 +H 10.22190789 9.99743669 9.99743669 +H 10.33520128 11.26715065 11.26715065 +H 12.20446468 13.0696378 13.0696378 +H 11.74733532 13.40098624 13.40098624 +H 13.40504792 12.91330747 12.91330747 +H 12.75552384 10.64334095 10.64334095 +H 14.47532841 9.67112799 9.67112799 +""", +) + + +entry( + index = 327, + label = "CC(C)=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77941,0.0742691,-8.45889e-05,5.69245e-08,-1.60897e-11,-24425.5,42.0951], Tmin=(298.15,'K'), Tmax=(829.803,'K')), NASAPolynomial(coeffs=[3.47314,0.0393095,-2.13953e-05,6.15578e-09,-7.9466e-13,-25629.1,8.4587], Tmin=(829.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-204.452,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.49819353569356 [kcal/mol] +Sf298: 78.31610700337899 [cal/(mol-K)] +O 13.86740406 10.65452208 10.65452208 +C 10.97771584 10.9418003 10.9418003 +C 11.31665072 13.21976039 13.21976039 +C 11.92156032 11.96279044 11.96279044 +C 13.24774417 11.79136849 11.79136849 +H 10.36833305 11.38462495 11.38462495 +H 10.2802957 10.58637996 10.58637996 +H 11.50429891 10.08189565 10.08189565 +H 10.74775058 13.75890289 13.75890289 +H 12.07587656 13.89701526 13.89701526 +H 10.61358164 12.99125005 12.99125005 +H 13.91519899 12.53569342 12.53569342 +H 14.81723361 10.73045418 10.73045418 +""", +) + + +entry( + index = 328, + label = "CCCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72186,0.0667866,-7.02121e-05,4.35391e-08,-1.15234e-11,-1579.58,42.6931], Tmin=(298.15,'K'), Tmax=(865.958,'K')), NASAPolynomial(coeffs=[2.27624,0.0390801,-2.2219e-05,6.59077e-09,-8.56415e-13,-2618.39,14.619], Tmin=(865.958,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.6646,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292981,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5209817961744306 [kcal/mol] +Sf298: 76.77668968171926 [cal/(mol-K)] +O 13.96316831 12.50340274 12.50340274 +N 14.16586827 11.38700248 11.38700248 +C 12.12132101 11.92082795 11.92082795 +C 13.26506865 10.9889316 10.9889316 +C 10.94541738 11.87345454 11.87345454 +H 12.50458969 12.94233543 12.94233543 +H 11.7750191 11.64399615 11.64399615 +H 13.98514499 10.85163222 10.85163222 +H 12.93339948 9.97805232 9.97805232 +H 10.1383983 12.53049712 12.53049712 +H 10.54096706 10.86045322 10.86045322 +H 11.24805597 12.19442355 12.19442355 +""", +) + + +entry( + index = 329, + label = "NONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49289,0.0591346,-8.53421e-05,6.48933e-08,-1.95124e-11,2135.27,34.792], Tmin=(298.15,'K'), Tmax=(806.554,'K')), NASAPolynomial(coeffs=[5.53361,0.0193304,-1.13198e-05,3.71269e-09,-5.49827e-13,840.438,-2.2061], Tmin=(806.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.1575,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189621,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.724775193267882 [kcal/mol] +Sf298: 69.46579417625165 [cal/(mol-K)] +O 12.56914838 10.86778074 10.86778074 +O 10.44856965 11.80747511 11.80747511 +N 11.18346711 10.5913001 10.5913001 +N 13.05117979 11.40722572 11.40722572 +H 11.07990616 10.08572185 10.08572185 +H 13.80111487 10.75945807 10.75945807 +H 13.50752018 12.27906729 12.27906729 +H 10.74450725 12.16791783 12.16791783 +""", +) + + +entry( + index = 330, + label = "CNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.01355,0.0552565,-6.02358e-05,3.86773e-08,-1.04897e-11,15884,37.4455], Tmin=(298.15,'K'), Tmax=(855.696,'K')), NASAPolynomial(coeffs=[2.25773,0.0306151,-1.70397e-05,5.02304e-09,-6.57086e-13,14981.9,12.8362], Tmin=(855.696,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(130.866,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241256,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.74168758061911 [kcal/mol] +Sf298: 68.33878311748809 [cal/(mol-K)] +N 11.74109706 12.14850862 12.14850862 +N 13.04596273 12.03813192 12.03813192 +C 10.95774527 11.01371817 11.01371817 +C 13.74495489 11.02319067 11.02319067 +H 11.03608 10.14490733 10.14490733 +H 9.91538113 11.32740316 11.32740316 +H 11.27912435 10.70707773 10.70707773 +H 11.26007948 12.78865774 12.78865774 +H 14.78782059 11.02239279 11.02239279 +H 13.37126246 10.18605828 10.18605828 +""", +) + + +entry( + index = 331, + label = "N=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60996,0.0590419,-8.10324e-05,5.92634e-08,-1.7374e-11,11198.4,36.8477], Tmin=(298.15,'K'), Tmax=(816.885,'K')), NASAPolynomial(coeffs=[4.82359,0.022643,-1.41964e-05,4.71895e-09,-6.81537e-13,9983.9,2.48854], Tmin=(816.885,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.3967,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189605,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.713054712022632 [kcal/mol] +Sf298: 72.46064127436067 [cal/(mol-K)] +O 14.70112625 11.62941262 11.62941262 +N 12.65360081 10.94315423 10.94315423 +N 13.60959805 11.7470349 11.7470349 +N 10.87388346 11.58612292 11.58612292 +C 11.32258395 10.88605 10.88605 +H 12.96528198 10.36591609 10.36591609 +H 10.75515064 10.17170019 10.17170019 +H 9.88529767 11.38980486 11.38980486 +""", +) + + +entry( + index = 332, + label = "CCON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90663,0.0681884,-7.24121e-05,4.46535e-08,-1.16483e-11,-5043.73,42.5924], Tmin=(298.15,'K'), Tmax=(880.424,'K')), NASAPolynomial(coeffs=[2.54322,0.0388798,-2.24695e-05,6.82974e-09,-9.06179e-13,-6179.25,12.2981], Tmin=(880.424,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.5946,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293011,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.425003011941347 [kcal/mol] +Sf298: 75.13986312852084 [cal/(mol-K)] +O 13.04454186 10.64275538 10.64275538 +N 13.85628013 11.14346529 11.14346529 +C 11.66712582 10.59008617 10.59008617 +C 11.01717499 11.96404945 11.96404945 +C 15.06776856 11.28100469 11.28100469 +H 11.63689789 10.11122725 10.11122725 +H 11.18932368 9.93302969 9.93302969 +H 9.96417999 11.87396552 11.87396552 +H 11.5118949 12.61009371 12.61009371 +H 11.0748443 12.43463329 12.43463329 +H 15.76758221 11.6406204 11.6406204 +H 15.40664657 11.04821163 11.04821163 +""", +) + + +entry( + index = 333, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.410738,0.0214958,-5.33874e-05,5.68807e-08,-2.21637e-11,332.873,9.52309], Tmin=(298.15,'K'), Tmax=(654.303,'K')), NASAPolynomial(coeffs=[4.52534,-0.0036591,4.28234e-06,-1.88055e-09,2.88816e-13,-205.549,-8.58198], Tmin=(654.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.60999,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387782,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0677126668677426 [kcal/mol] +Sf298: 32.50353933759821 [cal/(mol-K)] +H 10.71732254 9.99999902 9.99999902 +H 9.98067791 10.00000098 10.00000098 +""", +) + + +entry( + index = 334, + label = "C=C(O)C(C)C", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5229,0.0903151,-9.27949e-05,5.49527e-08,-1.37438e-11,-27389,48.9727], Tmin=(298.15,'K'), Tmax=(912.705,'K')), NASAPolynomial(coeffs=[3.14136,0.0523392,-3.0376e-05,9.35518e-09,-1.2528e-12,-28970.4,7.96502], Tmin=(912.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.251,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396364,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.15339663377646 [kcal/mol] +Sf298: 80.99758481038369 [cal/(mol-K)] +O 13.02201276 10.63290623 10.63290623 +C 11.88148021 12.00369911 12.00369911 +C 10.96258919 10.87301496 10.87301496 +C 11.1821621 12.86127397 12.86127397 +C 13.19433013 11.45302006 11.45302006 +C 14.3917084 11.71514968 11.71514968 +H 12.12502769 12.64945312 12.64945312 +H 10.68358702 10.20671228 10.20671228 +H 10.04759648 11.29112572 11.29112572 +H 11.45941185 10.27814395 10.27814395 +H 10.27648526 13.31363551 13.31363551 +H 11.83709787 13.66258335 13.66258335 +H 10.89842278 12.25295342 12.25295342 +H 15.30745952 11.29128766 11.29128766 +H 14.47621573 12.36790417 12.36790417 +H 13.88678535 10.31036287 10.31036287 +""", +) + + +entry( + index = 335, + label = "C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.44794,0.0548768,-7.45943e-05,5.50324e-08,-1.62872e-11,-2833.22,34.4604], Tmin=(298.15,'K'), Tmax=(812.744,'K')), NASAPolynomial(coeffs=[4.41905,0.021081,-1.2222e-05,3.87164e-09,-5.50508e-13,-3949.47,2.75483], Tmin=(812.744,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.2377,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.344930834889853 [kcal/mol] +Sf298: 67.58253683162793 [cal/(mol-K)] +O 10.12329794 11.82816986 11.82816986 +C 11.22128526 11.04093026 11.04093026 +C 13.73191239 11.5279227 11.5279227 +C 12.475198 11.30228201 11.30228201 +H 10.91707788 10.14367967 10.14367967 +H 14.17621014 11.17745341 11.17745341 +H 14.39052427 12.06631589 12.06631589 +H 10.42914805 12.61591214 12.61591214 +""", +) + + +entry( + index = 336, + label = "NC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81386,0.0597404,-7.93313e-05,5.76119e-08,-1.68132e-11,-14834.9,35.8769], Tmin=(298.15,'K'), Tmax=(823.11,'K')), NASAPolynomial(coeffs=[4.62836,0.0235768,-1.34336e-05,4.24308e-09,-6.04992e-13,-16060.2,1.42063], Tmin=(823.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.218,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.055744391152242 [kcal/mol] +Sf298: 68.75981528900674 [cal/(mol-K)] +O 13.23403277 12.46745635 12.46745635 +N 10.62390208 9.98996934 9.98996934 +C 11.86502299 10.66119307 10.66119307 +C 12.02755046 11.85703709 11.85703709 +H 12.7254804 10.07886174 10.07886174 +H 11.19718134 12.47301379 12.47301379 +H 9.83469543 10.57281135 10.57281135 +H 10.47672626 9.62977101 9.62977101 +H 13.96020969 11.89417032 11.89417032 +""", +) + + +entry( + index = 337, + label = "[O-]N=[NH+]C=C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49077,0.0746604,-0.000100777,7.23697e-08,-2.08388e-11,22263.3,40.0688], Tmin=(298.15,'K'), Tmax=(829.615,'K')), NASAPolynomial(coeffs=[5.94873,0.0291457,-1.8479e-05,6.2335e-09,-9.08109e-13,20697.2,-3.70761], Tmin=(829.615,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.039,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.259845588162285 [kcal/mol] +Sf298: 76.61282016017593 [cal/(mol-K)] +O 9.43430131 10.72181398 10.72181398 +N 11.14640521 11.72730016 11.72730016 +N 9.79370467 11.60389271 11.60389271 +C 12.11067201 10.94508027 10.94508027 +C 14.68438774 11.25534974 11.25534974 +C 13.40182791 11.11577646 11.11577646 +H 11.4157148 12.45843699 12.45843699 +H 11.68274019 10.1933736 10.1933736 +H 15.2930857 11.91294371 11.91294371 +H 15.20117771 10.70551694 10.70551694 +""", +) + + +entry( + index = 338, + label = "C=C(C)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.51598,0.0631841,-6.83476e-05,4.29211e-08,-1.1388e-11,-19268.1,40.1734], Tmin=(298.15,'K'), Tmax=(868.229,'K')), NASAPolynomial(coeffs=[2.4838,0.0355415,-2.0589e-05,6.24843e-09,-8.27936e-13,-20309.9,12.0759], Tmin=(868.229,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.645,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267137,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.83738651091539 [kcal/mol] +Sf298: 72.12128517294256 [cal/(mol-K)] +O 11.8910747 14.42669162 14.42669162 +C 13.35629228 11.95166217 11.95166217 +C 11.86117613 12.03488032 12.03488032 +C 11.25435513 13.38626264 13.38626264 +C 11.02842397 10.97972645 10.97972645 +H 13.69759279 10.91767688 10.91767688 +H 13.82493665 12.4949884 12.4949884 +H 13.70298114 12.43212004 12.43212004 +H 10.14587507 13.40266556 13.40266556 +H 9.95456534 11.12336916 11.12336916 +H 11.3867921 9.957715 9.957715 +""", +) + + +entry( + index = 339, + label = "C=CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7198,0.0660629,-7.86012e-05,5.1064e-08,-1.35509e-11,9572.61,40.7714], Tmin=(298.15,'K'), Tmax=(881.393,'K')), NASAPolynomial(coeffs=[3.88782,0.031536,-1.98388e-05,6.61549e-09,-9.42892e-13,8231.61,5.02986], Tmin=(881.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.0595,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241283,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.458623324913926 [kcal/mol] +Sf298: 71.93649131377997 [cal/(mol-K)] +O 13.04176627 10.04921934 10.04921934 +N 11.62256064 10.08495476 10.08495476 +C 13.62527703 10.94934095 10.94934095 +C 14.85702294 11.40810319 11.40810319 +C 11.03638398 11.18722913 11.18722913 +H 13.05085237 11.16264903 11.16264903 +H 15.35053501 11.99922176 11.99922176 +H 15.39706384 11.18120269 11.18120269 +H 11.52574107 12.10002928 12.10002928 +H 9.96378656 11.18123136 11.18123136 +""", +) + + +entry( + index = 340, + label = "O=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.49117,0.0741651,-9.88908e-05,7.042e-08,-2.01785e-11,-65185.4,41.3124], Tmin=(298.15,'K'), Tmax=(831.126,'K')), NASAPolynomial(coeffs=[5.69427,0.0299585,-1.91085e-05,6.42549e-09,-9.29381e-13,-66712.3,-1.30309], Tmin=(831.126,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-543.068,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0024139,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.53671496650487 [kcal/mol] +Sf298: 78.92102826611328 [cal/(mol-K)] +O 11.87525531 10.51419101 10.51419101 +O 12.9336574 11.52327773 11.52327773 +O 10.00889588 11.97690506 11.97690506 +O 13.96963432 9.89561589 9.89561589 +C 10.71368216 10.89454151 10.89454151 +C 13.91875829 10.98659523 10.98659523 +H 10.99088649 11.0613344 11.0613344 +H 10.081807 10.01009299 10.01009299 +H 14.67043479 11.78911731 11.78911731 +H 10.46108103 12.79871597 12.79871597 +""", +) + + +entry( + index = 341, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08275,0.0480475,-6.39492e-05,4.48978e-08,-1.26991e-11,-25480.8,6.46949], Tmin=(298.15,'K'), Tmax=(829.487,'K')), NASAPolynomial(coeffs=[3.55204,0.0208755,-1.48136e-05,5.4076e-09,-7.97268e-13,-26415.6,-19.6618], Tmin=(829.487,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.411,'kJ/mol'), Cp0=(1.91215e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.58637517459063 [kcal/mol] +Sf298: 12.824591654763275 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00969234 1.64492396 12.62533863 +Pt 2.85789277 1.64533381 12.61887255 +Pt 5.67996225 1.64880307 12.62115465 +Pt 1.43443155 4.08479304 12.58446757 +Pt 4.27316485 4.08686586 12.62286087 +Pt 7.08894105 4.08804795 12.61591359 +Pt 2.84481224 6.54078627 12.58732094 +Pt 5.67135019 6.51683679 12.62575087 +Pt 8.50477379 6.54845803 12.58458826 +Pt 0.02674453 0.0034162 14.92589256 +Pt 2.8469669 -0.00753199 14.92383784 +Pt 5.70224978 0.00671608 14.90026316 +Pt 1.42745908 2.45392938 14.92176881 +Pt 4.21230382 2.41934364 15.02128905 +Pt 7.11890295 2.49241246 15.0743551 +Pt 2.86793261 4.91801696 14.90250697 +Pt 5.72723071 4.89889905 15.08293055 +Pt 8.57702859 4.94167544 14.88818629 +O 6.9495078 3.98813264 17.6121782 +C 4.89493796 2.79932325 16.95577109 +C 6.14770564 3.52502978 16.59980794 +H 4.16554062 3.42005043 17.48489928 +H 5.07449838 1.85412166 17.47712044 +H 6.54910837 3.76319956 18.47069359 +""", +) + + +entry( + index = 342, + label = "NNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7929,0.0717399,-8.86359e-05,6.0293e-08,-1.66709e-11,-20163.4,41.3689], Tmin=(298.15,'K'), Tmax=(856.013,'K')), NASAPolynomial(coeffs=[4.67949,0.0321501,-1.92627e-05,6.26501e-09,-8.91985e-13,-21613.9,1.8117], Tmin=(856.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-169.079,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267176,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.31798853022916 [kcal/mol] +Sf298: 74.92219649279535 [cal/(mol-K)] +O 12.05812619 10.83717055 10.83717055 +O 10.42369084 11.21626289 11.21626289 +N 12.79648193 12.13911346 12.13911346 +N 13.80576459 11.90852696 11.90852696 +C 10.68837338 11.03453683 11.03453683 +H 10.29399416 11.88101053 11.88101053 +H 10.20590414 10.10236008 10.10236008 +H 13.27419584 12.2630696 12.2630696 +H 13.37449661 11.80286309 11.80286309 +H 14.33395028 11.05870108 11.05870108 +H 10.56701423 12.15018967 12.15018967 +""", +) + + +entry( + index = 343, + label = "NC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.21993,0.0534816,-7.88648e-05,6.03123e-08,-1.81473e-11,-57190.3,33.4873], Tmin=(298.15,'K'), Tmax=(807.274,'K')), NASAPolynomial(coeffs=[5.26902,0.0163715,-9.90512e-06,3.35951e-09,-5.08616e-13,-58399.3,-1.03868], Tmin=(807.274,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-476.012,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.4076660028524 [kcal/mol] +Sf298: 67.11220197756133 [cal/(mol-K)] +O 12.93669521 10.11781095 10.11781095 +O 12.36800034 12.32932691 12.32932691 +N 10.76412899 10.68257048 10.68257048 +C 12.03953716 11.158955 11.158955 +H 10.01529187 11.34938252 11.34938252 +H 10.57564448 9.71478901 9.71478901 +H 13.81496546 10.52658017 10.52658017 +""", +) + + +entry( + index = 344, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.09901,0.0313179,-4.23239e-05,3.50922e-08,-1.19119e-11,-24228.2,27.2448], Tmin=(298.15,'K'), Tmax=(722.046,'K')), NASAPolynomial(coeffs=[2.12729,0.0134446,-5.19315e-06,8.09012e-10,-4.16818e-14,-24694.1,12.7305], Tmin=(722.046,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-201.598,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137877,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.64946694803521 [kcal/mol] +Sf298: 57.0788559011393 [cal/(mol-K)] +O 11.97687816 10.40002003 10.40002003 +C 10.61712017 10.80499187 10.80499187 +H 10.38502156 10.92791509 10.92791509 +H 9.99346921 10.00820108 10.00820108 +H 10.37837951 11.73465527 11.73465527 +H 12.55580429 11.09290145 11.09290145 +""", +) + + +entry( + index = 345, + label = "O=C(O)OCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.96982,0.0876265,-0.000103587,6.67232e-08,-1.75797e-11,-99465.6,48.2018], Tmin=(298.15,'K'), Tmax=(885.18,'K')), NASAPolynomial(coeffs=[5.03388,0.0424207,-2.69817e-05,9.02776e-09,-1.2847e-12,-101237,1.15993], Tmin=(885.18,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-829.071,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -194.44085911977814 [kcal/mol] +Sf298: 83.37408540053644 [cal/(mol-K)] +O 13.1802647 11.82585635 11.82585635 +O 10.72276105 12.04081864 12.04081864 +O 15.27137216 12.44504572 12.44504572 +O 14.76883439 10.24354012 10.24354012 +C 12.13325569 10.80837382 10.80837382 +C 10.82198695 11.52229425 11.52229425 +C 14.43156622 11.3818005 11.3818005 +H 12.33334983 10.04676106 10.04676106 +H 12.14836321 10.3506873 10.3506873 +H 10.67758291 12.31401857 12.31401857 +H 10.00891678 10.80096786 10.80096786 +H 11.40021025 12.72286634 12.72286634 +H 16.1637117 12.10040168 12.10040168 +""", +) + + +entry( + index = 346, + label = "CC(C)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.6271,0.0767665,-7.32054e-05,4.20357e-08,-1.0506e-11,-32606.8,45.9906], Tmin=(298.15,'K'), Tmax=(899.897,'K')), NASAPolynomial(coeffs=[1.61942,0.0490015,-2.69258e-05,7.75117e-09,-9.8164e-13,-33731.1,16.5135], Tmin=(899.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-273.202,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.89143045778705 [kcal/mol] +Sf298: 78.70453149177669 [cal/(mol-K)] +O 13.20775245 11.8457205 11.8457205 +C 11.51153604 12.08759348 12.08759348 +C 13.00828058 11.99338905 11.99338905 +C 10.76993504 10.80064624 10.80064624 +C 10.87744318 13.32595244 13.32595244 +H 11.44552213 12.20211207 12.20211207 +H 13.43693087 11.1323469 11.1323469 +H 13.51413444 12.90078601 12.90078601 +H 9.7213302 10.85274232 10.85274232 +H 10.80496265 10.64302312 10.64302312 +H 11.21614846 9.92693463 9.92693463 +H 10.92997947 13.26161231 13.26161231 +H 9.82647002 13.41688795 13.41688795 +H 11.39096135 14.24073769 14.24073769 +H 14.15405599 11.7563589 11.7563589 +""", +) + + +entry( + index = 347, + label = "NNCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45543,0.0729205,-7.56199e-05,4.50981e-08,-1.13231e-11,19239.4,44.8205], Tmin=(298.15,'K'), Tmax=(911.725,'K')), NASAPolynomial(coeffs=[2.67319,0.0416451,-2.41645e-05,7.47315e-09,-1.00611e-12,17939.6,11.0879], Tmin=(911.725,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(157.932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318853,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.86902350877101 [kcal/mol] +Sf298: 75.88276653889945 [cal/(mol-K)] +N 14.42983854 11.87703498 11.87703498 +N 14.58959598 12.05534093 12.05534093 +C 13.30507443 10.97353175 10.97353175 +C 11.98119384 11.6264965 11.6264965 +C 10.96100608 11.02739538 11.02739538 +H 13.37930744 10.73539331 10.73539331 +H 13.36985259 10.02164582 10.02164582 +H 15.27524492 11.48947024 11.48947024 +H 11.88274424 12.64645579 12.64645579 +H 15.02553795 12.95893284 12.95893284 +H 15.19931446 11.34170869 11.34170869 +H 11.04467236 10.01658939 10.01658939 +H 10.00907788 11.52510073 11.52510073 +""", +) + + +entry( + index = 348, + label = "COCOON", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.44564,0.0868433,-0.000128628,1.08922e-07,-3.71259e-11,-37901.2,41.0881], Tmin=(298.15,'K'), Tmax=(718.564,'K')), NASAPolynomial(coeffs=[7.37964,0.0321519,-1.44654e-05,3.00938e-09,-2.79029e-13,-39313.2,-3.06641], Tmin=(718.564,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-315.039,'kJ/mol'), Cp0=(0.000350718,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.96573770171818 [kcal/mol] +Sf298: 95.80451519659192 [cal/(mol-K)] +O 12.08678509 12.02194793 12.02194793 +O 14.15817183 11.29173007 11.29173007 +O 15.62135486 10.88126599 10.88126599 +N 15.99438592 11.44407025 11.44407025 +C 12.95259192 10.89689064 10.89689064 +C 10.88118905 11.74293253 11.74293253 +H 12.52601029 10.12590751 10.12590751 +H 13.10938221 10.48140517 10.48140517 +H 10.30624764 12.66730009 12.66730009 +H 11.0886256 11.43741851 11.43741851 +H 10.29506829 10.95801882 10.95801882 +H 16.75822783 10.85914388 10.85914388 +H 14.55713602 11.9769678 11.9769678 +""", +) + + +entry( + index = 349, + label = "NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8595,0.0478586,-6.70142e-05,5.13515e-08,-1.58134e-11,-30219,33.1783], Tmin=(298.15,'K'), Tmax=(784.067,'K')), NASAPolynomial(coeffs=[3.96138,0.0181647,-1.02104e-05,3.05628e-09,-4.15466e-13,-31131.9,6.51159], Tmin=(784.067,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.614,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00163781,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.91809719771756 [kcal/mol] +Sf298: 68.1466873510011 [cal/(mol-K)] +O 11.69165375 9.85989596 9.85989596 +O 12.51195884 11.93328614 11.93328614 +N 10.33087768 10.42132707 10.42132707 +C 12.67114666 10.7696483 10.7696483 +H 10.47045573 11.35493642 11.35493642 +H 9.9141082 9.84939471 9.84939471 +H 13.6341951 10.26687856 10.26687856 +""", +) + + +entry( + index = 350, + label = "C=COC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.62882,0.0834261,-0.000103053,6.84658e-08,-1.83954e-11,-31988.7,44.6027], Tmin=(298.15,'K'), Tmax=(876.98,'K')), NASAPolynomial(coeffs=[5.55705,0.0369655,-2.35829e-05,8.05178e-09,-1.17259e-12,-33775.2,-3.20078], Tmin=(876.98,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-267.832,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293037,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.50350439070104 [kcal/mol] +Sf298: 77.66951005066656 [cal/(mol-K)] +O 12.6859811 12.52524179 12.52524179 +O 10.53777288 13.1786567 13.1786567 +C 11.37194033 12.10835071 12.10835071 +C 13.65444875 11.62551451 11.62551451 +C 10.93598929 10.85491064 10.85491064 +C 14.91886887 11.76235882 11.76235882 +H 13.29487334 10.8645687 10.8645687 +H 15.67189119 11.09513606 11.09513606 +H 15.22246982 12.53407357 12.53407357 +H 9.87630676 10.65752753 10.65752753 +H 11.62329453 10.04511057 10.04511057 +H 11.05943559 13.94146821 13.94146821 +""", +) + + +entry( + index = 351, + label = "OCONN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5844,0.0767292,-0.000104984,7.56385e-08,-2.17646e-11,-24049.1,41.9078], Tmin=(298.15,'K'), Tmax=(831.267,'K')), NASAPolynomial(coeffs=[6.35661,0.0288947,-1.86698e-05,6.41649e-09,-9.46756e-13,-25701.9,-4.21493], Tmin=(831.267,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-201.048,'kJ/mol'), Cp0=(0.000344737,'J/(mol*K)'), CpInf=(0.00241241,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.7072122590452 [kcal/mol] +Sf298: 80.11462849605407 [cal/(mol-K)] +O 11.81970986 11.54086886 11.54086886 +O 9.91889439 11.33878297 11.33878297 +O 14.03774766 12.66551067 12.66551067 +N 12.76735383 10.87901624 10.87901624 +N 13.96879391 11.45116288 11.45116288 +C 10.81989175 12.21937074 12.21937074 +H 11.3282335 12.86163787 12.86163787 +H 10.26842123 12.79791098 12.79791098 +H 12.86316871 9.89996669 9.89996669 +H 10.29400872 11.03526024 11.03526024 +""", +) + + +entry( + index = 352, + label = "CC(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.75271,0.0939034,-8.96339e-05,5.10258e-08,-1.25884e-11,-36263.6,50.4327], Tmin=(298.15,'K'), Tmax=(910.879,'K')), NASAPolynomial(coeffs=[2.06209,0.0595855,-3.31203e-05,9.66363e-09,-1.23602e-12,-37687.3,13.4604], Tmin=(910.879,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-304.16,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448068,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.56743192026366 [kcal/mol] +Sf298: 83.63667178694905 [cal/(mol-K)] +O 11.21500355 10.417617 10.417617 +C 13.0561577 11.69147202 11.69147202 +C 11.81671609 11.73411716 11.73411716 +C 13.7655987 13.05151773 13.05151773 +C 14.04499472 10.60243874 10.60243874 +C 10.79636778 12.80257332 12.80257332 +H 12.69474634 11.43666886 11.43666886 +H 12.15422124 11.92010436 11.92010436 +H 14.67371508 12.96966071 12.96966071 +H 13.14440097 13.82661805 13.82661805 +H 14.06386954 13.39006058 13.39006058 +H 14.45488372 10.82907753 10.82907753 +H 14.88300547 10.5469605 10.5469605 +H 13.5711786 9.62284909 9.62284909 +H 11.19173444 13.80919935 13.80919935 +H 9.89657687 12.71365233 12.71365233 +H 10.50600563 12.68936457 12.68936457 +H 10.4083398 10.4295134 10.4295134 +""", +) + + +entry( + index = 353, + label = "NC=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1529,0.076699,-8.28026e-05,5.33871e-08,-1.46025e-11,-1981.71,43.0581], Tmin=(298.15,'K'), Tmax=(849.325,'K')), NASAPolynomial(coeffs=[2.99941,0.0430172,-2.3322e-05,6.70255e-09,-8.62083e-13,-3196.75,9.71972], Tmin=(849.325,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.1189,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.8857316732938454 [kcal/mol] +Sf298: 77.54160940732501 [cal/(mol-K)] +N 14.4319319 11.58220664 11.58220664 +C 10.95660566 12.89162174 12.89162174 +C 11.61784879 10.49556846 10.49556846 +C 12.05099675 11.91686559 11.91686559 +C 13.32661938 12.33094086 12.33094086 +H 10.20455948 12.94451507 12.94451507 +H 10.42287957 12.59074701 12.59074701 +H 11.34716008 13.89932686 13.89932686 +H 11.11305887 10.39494931 10.39494931 +H 12.44542788 9.78211028 9.78211028 +H 10.90393556 10.1657498 10.1657498 +H 13.5677921 13.37530539 13.37530539 +H 14.32993595 10.57873328 10.57873328 +H 15.31439814 11.87614608 11.87614608 +""", +) + + +entry( + index = 354, + label = "C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73411,0.0727427,-8.09799e-05,5.38447e-08,-1.51486e-11,10278.6,41.4206], Tmin=(298.15,'K'), Tmax=(830.174,'K')), NASAPolynomial(coeffs=[3.09409,0.0398468,-2.15494e-05,6.12538e-09,-7.80149e-13,9144.79,9.74845], Tmin=(830.174,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.09,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318823,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.410288718689948 [kcal/mol] +Sf298: 76.8527541992586 [cal/(mol-K)] +C 10.81255625 13.10673189 13.10673189 +C 11.09777119 10.82086613 10.82086613 +C 11.74523864 12.03806171 12.03806171 +C 14.34657236 12.28837508 12.28837508 +C 13.04710875 12.16316577 12.16316577 +H 10.16451729 13.47749576 13.47749576 +H 10.1575345 12.69504619 12.69504619 +H 11.35937034 13.94949867 13.94949867 +H 10.43705009 10.32728286 10.32728286 +H 10.47755699 11.11373412 11.11373412 +H 11.84053998 10.10105625 10.10105625 +H 14.90473045 11.93555201 11.93555201 +H 14.92203045 12.75601837 12.75601837 +""", +) + + +entry( + index = 355, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.622606,0.0257714,-2.59998e-05,1.46127e-08,-3.41771e-12,-26376.9,11.1255], Tmin=(298.15,'K'), Tmax=(967.927,'K')), NASAPolynomial(coeffs=[2.03125,0.014803,-9.00029e-06,2.90297e-09,-3.92948e-13,-26890.6,-1.59101], Tmin=(967.927,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-220.197,'kJ/mol'), Cp0=(9.37233,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.9128207593201 [kcal/mol] +Sf298: 28.270155731156887 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0032052 1.62762888 12.58521041 +Pt 2.8273358 1.62872925 12.58527736 +Pt 5.65817155 1.6303981 12.59162604 +Pt 1.41176335 4.08133321 12.58447321 +Pt 4.25709194 4.0903449 12.62375951 +Pt 7.0572997 4.0915397 12.62576155 +Pt 2.82851268 6.53287549 12.59277126 +Pt 5.65748244 6.51244647 12.62750041 +Pt 8.48874624 6.53256469 12.5926154 +Pt -0.00943618 -0.00707255 14.91497139 +Pt 2.82255853 -0.00687438 14.90721644 +Pt 5.6536383 -0.00996942 14.91355121 +Pt 1.40743582 2.44168812 14.91207343 +Pt 4.23701885 2.44239944 14.90995181 +Pt 7.07505653 2.43822172 14.9058713 +Pt 2.81722753 4.8920183 14.91135194 +Pt 5.64882073 4.89140416 15.14983288 +Pt 8.49022958 4.89068722 14.91248252 +O 6.46410691 5.80149652 17.81891733 +C 5.6550479 4.82316608 17.25690594 +H 4.62864139 5.01552983 17.56217841 +H 5.98666913 3.80646289 17.47797847 +H 7.39531374 5.56007164 17.68281564 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 356, + label = "C=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3867,0.089233,-0.000122928,8.74364e-08,-2.46813e-11,-89878.5,44.5185], Tmin=(298.15,'K'), Tmax=(846.979,'K')), NASAPolynomial(coeffs=[7.69947,0.032151,-2.18301e-05,7.85711e-09,-1.19085e-12,-91925.7,-11.7824], Tmin=(846.979,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-748.751,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0026711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -175.16660773498168 [kcal/mol] +Sf298: 82.23638653402375 [cal/(mol-K)] +O 12.54063211 13.06611585 13.06611585 +O 10.46542919 12.0701713 12.0701713 +O 13.56550208 14.93494303 14.93494303 +O 12.49234803 13.85034489 13.85034489 +C 11.79278767 11.92365856 11.92365856 +C 12.82590781 13.940556 13.940556 +C 12.36030795 10.81835669 10.81835669 +H 13.41757183 10.79878717 10.79878717 +H 11.76116347 9.94329951 9.94329951 +H 13.77033571 15.54803463 15.54803463 +H 10.33102486 12.86878764 12.86878764 +""", +) + + +entry( + index = 357, + label = "CCCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.11506,0.0662888,-6.08445e-05,3.32469e-08,-7.96264e-12,14271,44.1299], Tmin=(298.15,'K'), Tmax=(923.037,'K')), NASAPolynomial(coeffs=[1.00435,0.0441037,-2.47922e-05,7.20807e-09,-9.10172e-13,13325.9,19.8417], Tmin=(923.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(116.73,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318856,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.82784937090154 [kcal/mol] +Sf298: 75.545807023674 [cal/(mol-K)] +N 13.72281533 10.87692131 10.87692131 +N 14.53390252 11.76441503 11.76441503 +C 11.43437725 10.97743867 10.97743867 +C 12.93778393 11.0155162 11.0155162 +C 10.94722651 12.19928193 12.19928193 +H 10.90060117 10.90261267 10.90261267 +H 11.21964519 10.06210131 10.06210131 +H 13.2082281 10.15406308 10.15406308 +H 13.21804991 11.94062815 11.94062815 +H 11.13639151 13.12373521 13.12373521 +H 9.87380094 12.13601771 12.13601771 +H 11.4490146 12.27690329 12.27690329 +H 14.55586925 12.53911559 12.53911559 +""", +) + + +entry( + index = 358, + label = "NOCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01469,0.0696247,-7.55477e-05,4.70527e-08,-1.22863e-11,2950.96,42.543], Tmin=(298.15,'K'), Tmax=(884.052,'K')), NASAPolynomial(coeffs=[2.92103,0.0382428,-2.23005e-05,6.8984e-09,-9.31008e-13,1724.66,9.93702], Tmin=(884.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(22.8219,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293038,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.478660779316519 [kcal/mol] +Sf298: 74.43180949628099 [cal/(mol-K)] +O 14.16489451 11.18185428 11.18185428 +N 15.57894172 11.42951566 11.42951566 +C 13.43058002 11.52699646 11.52699646 +C 12.01012811 11.09362318 11.09362318 +C 10.9524856 11.89397078 11.89397078 +H 13.88297154 10.99649285 10.99649285 +H 13.50365496 12.60763931 12.60763931 +H 11.87585976 10.04189616 10.04189616 +H 11.06215529 12.94911675 12.94911675 +H 9.94234943 11.51929155 11.51929155 +H 15.89071685 10.88363536 10.88363536 +H 15.67371062 12.41295092 12.41295092 +""", +) + + +entry( + index = 359, + label = "[O-]N=[NH+]CC=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2053,0.0769498,-8.99713e-05,5.86363e-08,-1.57658e-11,8615.2,44.9066], Tmin=(298.15,'K'), Tmax=(867.754,'K')), NASAPolynomial(coeffs=[4.13863,0.0384876,-2.34855e-05,7.55744e-09,-1.04994e-12,7167.1,5.83548], Tmin=(867.754,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.9595,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00293051,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.05742969792279 [kcal/mol] +Sf298: 80.2252394853107 [cal/(mol-K)] +O 15.73848944 12.43649714 12.43649714 +N 13.953361 11.28149454 11.28149454 +N 14.77669441 12.28012192 12.28012192 +C 12.70342518 11.07265068 11.07265068 +C 11.51484501 11.71912071 11.71912071 +C 10.79494593 12.69492571 12.69492571 +H 12.85573107 11.48507842 11.48507842 +H 12.55547393 9.99284473 9.99284473 +H 11.25899595 11.35034229 11.35034229 +H 14.16296346 10.79657413 10.79657413 +H 11.02524148 13.09089738 13.09089738 +H 9.95020304 13.13302217 13.13302217 +""", +) + + +entry( + index = 360, + label = "OC(=O)ON=N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75067,0.0685414,-0.000101681,7.70196e-08,-2.30099e-11,-44634.5,38.4253], Tmin=(298.15,'K'), Tmax=(808.057,'K')), NASAPolynomial(coeffs=[6.7227,0.0216434,-1.46171e-05,5.18491e-09,-7.83791e-13,-46165.4,-5.2586], Tmin=(808.057,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.682,'kJ/mol'), Cp0=(0.000345046,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.78132290989393 [kcal/mol] +Sf298: 78.09517381960269 [cal/(mol-K)] +O 13.14202567 11.01340133 11.01340133 +O 15.28054016 10.69874871 10.69874871 +O 13.88930139 9.58609139 9.58609139 +N 11.77024838 10.64032647 10.64032647 +N 11.00687272 11.2834175 11.2834175 +C 14.07751292 10.34010863 10.34010863 +H 15.94592076 10.22007891 10.22007891 +H 10.06530276 11.00022255 11.00022255 +""", +) + + +entry( + index = 361, + label = "OC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.61683,0.0518756,-8.25578e-05,6.65416e-08,-2.09823e-11,-35119.1,31.6137], Tmin=(298.15,'K'), Tmax=(773.837,'K')), NASAPolynomial(coeffs=[5.74887,0.0138032,-8.76103e-06,2.9672e-09,-4.44272e-13,-36259.1,-2.03324], Tmin=(773.837,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-292.027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137874,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.37525516814956 [kcal/mol] +Sf298: 69.03810665406264 [cal/(mol-K)] +O 11.04613221 9.99508522 9.99508522 +O 11.38709053 12.02017881 12.02017881 +N 14.2539241 10.17209082 10.17209082 +C 11.77679827 10.93245305 10.93245305 +C 13.14664232 10.46488654 10.46488654 +H 10.15185574 10.36021468 10.36021468 +""", +) + + +entry( + index = 362, + label = "CN=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.28271,0.0865745,-0.000125995,9.69696e-08,-2.96905e-11,-49271,41.8264], Tmin=(298.15,'K'), Tmax=(789.645,'K')), NASAPolynomial(coeffs=[7.93862,0.0297338,-1.80244e-05,5.81698e-09,-8.32675e-13,-51043.2,-9.66025], Tmin=(789.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-410.229,'kJ/mol'), Cp0=(0.000345177,'J/(mol*K)'), CpInf=(0.0026721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.07313088765478 [kcal/mol] +Sf298: 87.6876257439107 [cal/(mol-K)] +O 13.01519593 11.45848454 11.45848454 +O 11.07609056 12.32843288 12.32843288 +O 11.16633139 10.09384761 10.09384761 +N 14.97575585 10.33241143 10.33241143 +N 13.8166599 10.13943242 10.13943242 +C 15.77029157 11.41657952 11.41657952 +C 11.72508412 11.16766663 11.16766663 +H 16.80894102 11.26751738 11.26751738 +H 15.38550546 12.36573647 12.36573647 +H 15.63377545 11.37121931 11.37121931 +H 10.15637804 12.06748402 12.06748402 +""", +) + + +entry( + index = 363, + label = "CN=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90269,0.0509909,-7.05016e-05,5.51903e-08,-1.74735e-11,10510.5,33.0504], Tmin=(298.15,'K'), Tmax=(765.735,'K')), NASAPolynomial(coeffs=[3.98929,0.0202116,-1.02059e-05,2.69363e-09,-3.33557e-13,9608.21,6.19789], Tmin=(765.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.0671,'kJ/mol'), Cp0=(0.000344741,'J/(mol*K)'), CpInf=(0.00189654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.22309331124745 [kcal/mol] +Sf298: 69.01144502027738 [cal/(mol-K)] +N 12.04456058 10.09234909 10.09234909 +N 14.42530654 10.53256496 10.53256496 +C 10.85510969 10.64020069 10.64020069 +C 13.20947758 10.41663284 10.41663284 +H 10.31283502 9.82834871 9.82834871 +H 11.09259416 11.40763593 11.40763593 +H 10.20320576 11.06794414 11.06794414 +H 14.93710908 11.20115233 11.20115233 +""", +) + + +entry( + index = 364, + label = "ONC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.41741,0.0698309,-9.1805e-05,6.51561e-08,-1.85945e-11,14892.1,39.2805], Tmin=(298.15,'K'), Tmax=(836.885,'K')), NASAPolynomial(coeffs=[5.30006,0.0281622,-1.71152e-05,5.65435e-09,-8.18671e-13,13433.1,-1.22349], Tmin=(836.885,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.684,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.360200317687024 [kcal/mol] +Sf298: 73.69063124369652 [cal/(mol-K)] +O 9.8311018 12.06068667 12.06068667 +N 10.74549633 11.13897355 11.13897355 +C 11.90841411 11.8552827 11.8552827 +C 14.32916759 11.08185585 11.08185585 +C 13.12741861 11.49543505 11.49543505 +H 10.99507675 10.45429625 10.45429625 +H 11.71504227 12.69018259 12.69018259 +H 14.83182475 10.3077495 10.3077495 +H 14.87851632 11.50143898 11.50143898 +H 9.01383576 11.95699711 11.95699711 +""", +) + + +entry( + index = 365, + label = "C=CCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72488,0.0637618,-6.76952e-05,4.11789e-08,-1.05631e-11,27434.3,41.8883], Tmin=(298.15,'K'), Tmax=(892.16,'K')), NASAPolynomial(coeffs=[2.39873,0.0363062,-2.15331e-05,6.6838e-09,-8.96811e-13,26341.7,13.0443], Tmin=(892.16,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(226.483,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.90264936406807 [kcal/mol] +Sf298: 73.53651076726553 [cal/(mol-K)] +N 14.00391646 12.34160156 12.34160156 +N 14.81349684 12.73154961 12.73154961 +C 13.3774979 11.01477801 11.01477801 +C 11.87557381 11.07963618 11.07963618 +C 11.13147691 12.18406361 12.18406361 +H 13.66388875 10.43432467 10.43432467 +H 13.78871423 10.49786045 10.49786045 +H 11.39495053 10.10689016 10.10689016 +H 11.56297355 13.17376004 13.17376004 +H 10.05282814 12.12056927 12.12056927 +H 14.94203939 12.01859299 12.01859299 +""", +) + + +entry( + index = 366, + label = "OC(=C)N=N", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17812,0.0653054,-8.71164e-05,6.18836e-08,-1.76181e-11,4754.65,38.2831], Tmin=(298.15,'K'), Tmax=(838.534,'K')), NASAPolynomial(coeffs=[5.13602,0.0256464,-1.61753e-05,5.48469e-09,-8.03913e-13,3360.27,-0.363968], Tmin=(838.534,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.4871,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.027607083775528 [kcal/mol] +Sf298: 72.09800624711366 [cal/(mol-K)] +O 10.77538322 10.03991354 10.03991354 +N 12.86766469 10.87363591 10.87363591 +N 13.7425698 11.55902112 11.55902112 +C 11.52277871 11.17945707 11.17945707 +C 11.07363587 12.41363563 12.41363563 +H 10.02086885 12.61936831 12.61936831 +H 11.7721935 13.23373416 13.23373416 +H 9.8545148 10.24895666 10.24895666 +H 14.64625857 11.26990237 11.26990237 +""", +) + + +entry( + index = 367, + label = "C=C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75241,0.0658664,-9.31141e-05,7.0331e-08,-2.11652e-11,5932.64,36.0027], Tmin=(298.15,'K'), Tmax=(802.807,'K')), NASAPolynomial(coeffs=[5.77851,0.0233629,-1.37024e-05,4.389e-09,-6.31283e-13,4562.84,-3.28075], Tmin=(802.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.6767,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.594752711844986 [kcal/mol] +Sf298: 72.32302541331936 [cal/(mol-K)] +O 15.52510993 11.69662698 11.69662698 +C 14.47540805 10.87549536 10.87549536 +C 10.68084046 11.77547202 11.77547202 +C 13.19451879 11.19574528 11.19574528 +C 11.96234238 11.47137213 11.47137213 +H 14.83070212 9.91341307 9.91341307 +H 10.35621332 12.74657429 12.74657429 +H 9.91378566 11.06156823 11.06156823 +H 15.17025887 12.54352775 12.54352775 +""", +) + + +entry( + index = 368, + label = "1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.5449,0.0183215,-1.03101e-05,2.94657e-09,-3.33921e-13,-31219.6,1.80548], Tmin=(298.15,'K'), Tmax=(1335.04,'K')), NASAPolynomial(coeffs=[2.38868,0.0161933,-8.36819e-06,2.20118e-09,-2.36349e-13,-31480.5,-2.64257], Tmin=(1335.04,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-258.845,'kJ/mol'), Cp0=(8.31472,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.67775727122713 [kcal/mol] +Sf298: 31.06853610077305 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00207899 1.62820885 12.59005771 +Pt 2.82508741 1.62968926 12.58751768 +Pt 5.65914952 1.62389971 12.5956262 +Pt 1.41279296 4.07679886 12.59069233 +Pt 4.25138814 4.08393157 12.60861705 +Pt 7.06989417 4.08182522 12.60663532 +Pt 2.82675879 6.52939436 12.59784291 +Pt 5.65807661 6.52603747 12.6018395 +Pt 8.49111971 6.52930831 12.59657895 +Pt -0.01906982 -0.00395494 14.91270052 +Pt 2.82806472 -0.00398419 14.90707476 +Pt 5.6505436 -0.01826143 14.92795955 +Pt 1.40363088 2.43837259 14.92406696 +Pt 4.23039025 2.42310414 14.91051504 +Pt 7.07070343 2.42574676 14.91554876 +Pt 2.80614524 4.88770354 14.91942322 +Pt 5.64432423 4.88850829 14.94629819 +Pt 8.49425535 4.88863196 14.92094099 +O 5.79720157 5.07695829 17.43087196 +C 5.19005294 4.05361881 18.26080803 +H 5.53739005 3.0555177 17.98179608 +H 4.11775962 4.12619605 18.09050079 +H 5.41257284 4.25237336 19.31136583 +H 6.76104466 5.03309362 17.5277635 + + The two lowest frequencies, 0.0 and 54.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 369, + label = "CCCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69317,0.080226,-8.41403e-05,5.10082e-08,-1.30895e-11,-4349.44,47.3439], Tmin=(298.15,'K'), Tmax=(891.069,'K')), NASAPolynomial(coeffs=[2.86372,0.0463028,-2.70342e-05,8.2829e-09,-1.1023e-12,-5696.17,11.758], Tmin=(891.069,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.2066,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00344664,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.630987284486858 [kcal/mol] +Sf298: 81.87684937986275 [cal/(mol-K)] +O 15.05494412 12.64809473 12.64809473 +N 13.73821473 11.0402195 11.0402195 +N 14.76425985 11.86980881 11.86980881 +C 11.88895516 12.0871422 12.0871422 +C 12.97318676 11.00221222 11.00221222 +C 10.83160093 12.0163797 12.0163797 +H 11.41312028 11.98095783 11.98095783 +H 12.37449092 13.06515973 13.06515973 +H 12.53032461 10.00488331 10.00488331 +H 13.68605507 11.11796874 11.11796874 +H 10.34477063 11.03684184 11.03684184 +H 10.05588691 12.76743925 12.76743925 +H 11.27013658 12.20339386 12.20339386 +H 13.51961155 10.43134366 10.43134366 +""", +) + + +entry( + index = 370, + label = "CNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59404,0.0616725,-6.19898e-05,3.75476e-08,-9.77172e-12,934.571,40.5938], Tmin=(298.15,'K'), Tmax=(879.778,'K')), NASAPolynomial(coeffs=[1.81906,0.0370605,-2.00254e-05,5.74731e-09,-7.34943e-13,-17.862,15.1722], Tmin=(879.778,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.21045,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.221898521677125 [kcal/mol] +Sf298: 71.65090557208494 [cal/(mol-K)] +N 12.27023127 10.61965951 10.61965951 +N 10.2411486 12.04790735 12.04790735 +C 11.06076928 10.85061608 10.85061608 +C 13.31407604 11.63373484 11.63373484 +H 10.41354149 9.98262284 9.98262284 +H 11.36410106 10.8704585 10.8704585 +H 13.01729908 12.65010456 12.65010456 +H 13.63713813 11.67790995 11.67790995 +H 14.17680895 11.34414332 11.34414332 +H 12.02858491 10.48690081 10.48690081 +H 10.76596496 12.90091561 12.90091561 +H 9.90137511 12.07643572 12.07643572 +""", +) + + +entry( + index = 371, + label = "CN=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8534,0.0562862,-8.15383e-05,6.50417e-08,-2.08491e-11,34146.3,33.0781], Tmin=(298.15,'K'), Tmax=(756.616,'K')), NASAPolynomial(coeffs=[4.84694,0.0208648,-1.13173e-05,3.17101e-09,-4.06546e-13,33132.3,2.62134], Tmin=(756.616,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(283.762,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189577,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 70.53059605921383 [kcal/mol] +Sf298: 71.94598043612655 [cal/(mol-K)] +N 11.90010809 10.74591904 10.74591904 +N 12.96763776 10.80068428 10.80068428 +N 15.20905211 10.60963743 10.60963743 +C 10.71337277 10.88683682 10.88683682 +C 14.12105511 10.6874641 10.6874641 +H 10.08562204 10.01053303 10.01053303 +H 10.9456291 10.99863308 10.99863308 +H 10.16075688 11.75115651 11.75115651 +""", +) + + +entry( + index = 372, + label = "C=C=CC(=C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41529,0.0834641,-0.0001052,7.16618e-08,-1.97302e-11,-950.197,43.4377], Tmin=(298.15,'K'), Tmax=(859.994,'K')), NASAPolynomial(coeffs=[5.77174,0.0360764,-2.2536e-05,7.57312e-09,-1.09736e-12,-2702.14,-4.17104], Tmin=(859.994,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.56391,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293043,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2798499196591961 [kcal/mol] +Sf298: 77.65585460749836 [cal/(mol-K)] +O 11.87520472 12.40317072 12.40317072 +C 11.69968482 11.39171624 11.39171624 +C 12.90093989 11.10698673 11.10698673 +C 10.54174519 10.72665134 10.72665134 +C 15.20620927 12.3245606 12.3245606 +C 14.05490324 11.72455267 11.72455267 +H 12.80467007 10.31544074 10.31544074 +H 10.47020974 9.94600544 9.94600544 +H 9.65761995 10.94856099 10.94856099 +H 15.97725328 11.96860788 11.96860788 +H 15.43774885 13.20637798 13.20637798 +H 11.04417115 12.54067797 12.54067797 +""", +) + + +entry( + index = 373, + label = "CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.00069,0.0736405,-8.09593e-05,5.22542e-08,-1.42104e-11,-25174.5,42.566], Tmin=(298.15,'K'), Tmax=(854.773,'K')), NASAPolynomial(coeffs=[3.11817,0.0403268,-2.24981e-05,6.65804e-09,-8.7453e-13,-26391.5,9.3388], Tmin=(854.773,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-210.899,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318844,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.126177111006335 [kcal/mol] +Sf298: 76.62023393054326 [cal/(mol-K)] +O 14.24618642 12.99333978 12.99333978 +C 14.01308171 10.79683968 10.79683968 +C 10.87895642 11.2756447 11.2756447 +C 13.30752173 12.02734502 12.02734502 +C 11.98598864 12.23280295 12.23280295 +H 13.32044831 9.99778772 9.99778772 +H 14.69762791 10.43658185 10.43658185 +H 14.61798948 11.02823866 11.02823866 +H 10.25961069 11.06913683 11.06913683 +H 10.21042065 11.69333326 11.69333326 +H 11.2457386 10.32017301 10.32017301 +H 11.66597599 13.20203535 13.20203535 +H 13.78329932 13.78392532 13.78392532 +""", +) + + +entry( + index = 374, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.842532,0.0256916,-3.51828e-05,2.98213e-08,-1.0377e-11,8404.23,25.796], Tmin=(298.15,'K'), Tmax=(704.756,'K')), NASAPolynomial(coeffs=[1.71175,0.0111934,-4.32304e-06,6.27848e-10,-2.05458e-14,8044.22,14.367], Tmin=(704.756,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.7944,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112023,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.959329244610327 [kcal/mol] +Sf298: 54.31545079659147 [cal/(mol-K)] +N 12.0526873 10.19866011 10.19866011 +C 10.87283284 10.67599908 10.67599908 +H 10.61921071 11.72721969 11.72721969 +H 10.03579418 10.00221802 10.00221802 +H 12.74379334 10.93095821 10.93095821 +""", +) + + +entry( + index = 375, + label = "CC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.89563,0.0860415,-8.69837e-05,5.27418e-08,-1.37924e-11,-33758.9,47.4926], Tmin=(298.15,'K'), Tmax=(871.243,'K')), NASAPolynomial(coeffs=[2.4342,0.0523908,-2.90506e-05,8.41399e-09,-1.07327e-12,-35036.2,13.1404], Tmin=(871.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-282.758,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0039639,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.72420258116546 [kcal/mol] +Sf298: 83.10081434460506 [cal/(mol-K)] +O 12.71297018 12.03441581 12.03441581 +C 11.71096269 12.19598352 12.19598352 +C 11.06381545 10.88132557 10.88132557 +C 10.67123765 13.1340476 13.1340476 +C 14.13331794 11.2935705 11.2935705 +C 12.84223558 11.86894179 11.86894179 +H 12.16731536 12.68646508 12.68646508 +H 11.78448294 10.22466183 10.22466183 +H 10.61842918 10.336732 10.336732 +H 10.27212399 11.10751658 11.10751658 +H 11.12812307 14.0719071 14.0719071 +H 9.89224763 13.36604124 13.36604124 +H 10.20536796 12.67908574 12.67908574 +H 14.93791558 11.45876546 11.45876546 +H 14.3911262 11.72158707 11.72158707 +H 14.01643028 10.21398278 10.21398278 +""", +) + + +entry( + index = 376, + label = "ON=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.767214,0.0439813,-7.78213e-05,6.85584e-08,-2.33001e-11,-19780.5,27.1692], Tmin=(298.15,'K'), Tmax=(728.542,'K')), NASAPolynomial(coeffs=[5.75399,0.0081771,-4.10357e-06,1.10134e-09,-1.52025e-13,-20730.7,-2.22652], Tmin=(728.542,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-163.994,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.99892267377292 [kcal/mol] +Sf298: 65.59393805561713 [cal/(mol-K)] +O 10.54465874 10.50952735 10.50952735 +O 13.94987449 10.50813455 10.50813455 +N 11.63715291 10.68143198 10.68143198 +C 12.78993691 10.57080458 10.57080458 +H 9.79098075 10.66470004 10.66470004 +""", +) + + +entry( + index = 377, + label = "CN=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96119,0.0587056,-6.65719e-05,4.40952e-08,-1.23212e-11,-8924.73,38.3859], Tmin=(298.15,'K'), Tmax=(832.105,'K')), NASAPolynomial(coeffs=[2.6039,0.0319525,-1.83431e-05,5.45334e-09,-7.10993e-13,-9850.83,12.5607], Tmin=(832.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-75.2649,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.31463608211736 [kcal/mol] +Sf298: 72.3715749705471 [cal/(mol-K)] +O 11.46785288 9.95372043 9.95372043 +N 13.20338805 12.34207681 12.34207681 +C 14.05185221 11.1603289 11.1603289 +C 11.93053949 12.2758449 12.2758449 +C 11.06467067 11.07533495 11.07533495 +H 14.03053412 10.77447795 10.77447795 +H 13.72242473 10.3449837 10.3449837 +H 15.07253323 11.44521853 11.44521853 +H 11.37454213 13.20932194 13.20932194 +H 9.97407379 11.28251733 11.28251733 +""", +) + + +entry( + index = 378, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.43766,0.0224714,-3.47202e-05,3.1944e-08,-1.18644e-11,-15111.2,-0.688303], Tmin=(298.15,'K'), Tmax=(655.614,'K')), NASAPolynomial(coeffs=[2.60384,0.00925561,-4.48452e-06,1.19961e-09,-1.41265e-13,-15395.3,-10.2244], Tmin=(655.614,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.048,'kJ/mol'), Cp0=(2.2999,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.28169018149318 [kcal/mol] +Sf298: 14.344251762456656 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00197398 1.63431835 12.58557028 +Pt 2.82747835 1.63248318 12.58564585 +Pt 5.66243616 1.62995695 12.59739353 +Pt 1.41590444 4.079628 12.5857948 +Pt 4.25909455 4.09007503 12.62425796 +Pt 7.06485778 4.09064957 12.62514025 +Pt 2.82944137 6.53540515 12.59716923 +Pt 5.66190006 6.52104583 12.62544209 +Pt 8.49426292 6.53588791 12.59749645 +Pt -0.01393181 0.01496431 14.91404156 +Pt 2.84296334 0.01253551 14.91675407 +Pt 5.66182479 -0.00704776 14.93187652 +Pt 1.415287 2.44459275 14.93044403 +Pt 4.23529127 2.42473532 14.91441883 +Pt 7.0873497 2.42693255 14.91692427 +Pt 2.808395 4.89693107 14.91584004 +Pt 5.66140422 4.89837099 15.01252892 +Pt 8.51635833 4.89662931 14.91513676 +N 5.65138004 4.89408289 17.18557236 +H 6.59706958 4.75165709 17.52997742 +H 5.05130362 4.14517662 17.52050343 +H 5.29848724 5.78707628 17.51872454 +""", +) + + +entry( + index = 379, + label = "O=C=C=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.02961,0.0548127,-8.12662e-05,6.30346e-08,-1.93683e-11,-23638.8,33.8956], Tmin=(298.15,'K'), Tmax=(788.429,'K')), NASAPolynomial(coeffs=[5.25414,0.017861,-1.09679e-05,3.59541e-09,-5.21734e-13,-24787.4,0.486794], Tmin=(788.429,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.858,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.53637238905159 [kcal/mol] +Sf298: 70.6975158751703 [cal/(mol-K)] +O 11.06165994 9.98507363 9.98507363 +O 15.12691619 10.14112993 10.14112993 +C 11.70084614 11.18307215 11.18307215 +C 13.01848437 11.32922337 11.32922337 +C 14.06990041 10.61328268 10.61328268 +H 11.04370029 12.019772 12.019772 +H 10.11035389 10.10694236 10.10694236 +""", +) + + +entry( + index = 380, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04754,0.0380443,-6.19303e-05,5.20902e-08,-1.70891e-11,1606.44,27.7779], Tmin=(298.15,'K'), Tmax=(750.822,'K')), NASAPolynomial(coeffs=[4.32347,0.00942754,-4.7541e-06,1.31784e-09,-1.81893e-13,799.977,3.4056], Tmin=(750.822,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.4475,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.031364468877974 [kcal/mol] +Sf298: 61.25187811372975 [cal/(mol-K)] +O 12.78930258 11.13093121 11.13093121 +N 10.66612111 10.73708346 10.73708346 +N 11.91707835 10.27487668 10.27487668 +H 9.91962088 10.0689925 10.0689925 +H 10.50283332 11.71967268 11.71967268 +""", +) + + +entry( + index = 381, + label = "OC=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50047,0.0574614,-8.08922e-05,6.06097e-08,-1.80544e-11,-36566.6,34.6124], Tmin=(298.15,'K'), Tmax=(811.218,'K')), NASAPolynomial(coeffs=[5.07452,0.0201104,-1.18277e-05,3.85208e-09,-5.62945e-13,-37795.6,-0.347729], Tmin=(811.218,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-304.683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.27335859496263 [kcal/mol] +Sf298: 68.35553702290697 [cal/(mol-K)] +O 9.97996671 10.99077252 10.99077252 +O 13.43626351 11.84512871 11.84512871 +C 11.18986652 11.62692412 11.62692412 +C 12.3135751 11.06328461 11.06328461 +H 11.13477308 12.67727443 12.67727443 +H 12.37902044 10.01028177 10.01028177 +H 10.05809963 10.06590492 10.06590492 +H 14.22865655 11.33570604 11.33570604 +""", +) + + +entry( + index = 382, + label = "OCCN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29293,0.0650436,-7.98315e-05,5.45011e-08,-1.52521e-11,-18499.3,40.2953], Tmin=(298.15,'K'), Tmax=(842.555,'K')), NASAPolynomial(coeffs=[3.97997,0.0305101,-1.83416e-05,5.83964e-09,-8.11098e-13,-19724.7,6.45491], Tmin=(842.555,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.982,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241239,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.17288936946152 [kcal/mol] +Sf298: 75.16443092414406 [cal/(mol-K)] +O 10.05188201 12.10705654 12.10705654 +O 14.01551762 11.88869985 11.88869985 +N 12.96161635 11.97597664 11.97597664 +C 12.01069849 10.85010342 10.85010342 +C 10.62596156 11.44621583 11.44621583 +H 11.95499235 10.29840842 10.29840842 +H 12.38145862 10.20814772 10.20814772 +H 9.94329509 10.63463621 10.63463621 +H 10.69292224 12.11842328 12.11842328 +H 10.62293358 12.850557 12.850557 +""", +) + + +entry( + index = 383, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33953,0.0317042,-4.25999e-05,3.0352e-08,-8.71151e-12,-251.215,3.85692], Tmin=(298.15,'K'), Tmax=(820.34,'K')), NASAPolynomial(coeffs=[2.37784,0.0135767,-9.4507e-06,3.41028e-09,-5.0028e-13,-861.064,-13.3407], Tmin=(820.34,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-2.42125,'kJ/mol'), Cp0=(2.38513e-06,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.869003065110332 [kcal/mol] +Sf298: 8.013208216926 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02463143 1.62639413 12.58106523 +Pt 2.84740929 1.6465065 12.56867694 +Pt 5.6701293 1.62592157 12.57863159 +Pt 1.40775864 4.10782905 12.65899343 +Pt 4.28628775 4.09958895 12.64427108 +Pt 7.08991756 4.08410781 12.60623573 +Pt 2.84990004 6.53206329 12.59966795 +Pt 5.67974951 6.51471363 12.61774384 +Pt 8.50976636 6.52211738 12.6100208 +Pt 0.03614702 -0.00751607 14.92333261 +Pt 2.86945699 0.04011745 14.87202958 +Pt 5.71149665 -0.00726984 14.91449371 +Pt 1.47200204 2.41821902 14.92936413 +Pt 4.28335769 2.42901515 14.92701832 +Pt 7.11691903 2.3946801 14.86667385 +Pt 2.89187009 4.88659176 14.9473045 +Pt 5.69963962 4.88932364 15.0835212 +Pt 8.58794656 4.86184383 15.02484112 +N 7.77603155 4.91461113 16.93706237 +C 6.49018955 4.92031659 16.88887664 +H 5.8878072 4.93951593 17.80051982 +H 8.28799452 4.91829086 17.81565115 +""", +) + + +entry( + index = 384, + label = "N=NC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03554,0.0449987,-5.7407e-05,4.09759e-08,-1.1982e-11,30340.6,33.5048], Tmin=(298.15,'K'), Tmax=(811.735,'K')), NASAPolynomial(coeffs=[2.94626,0.0204475,-1.20349e-05,3.70902e-09,-5.03411e-13,29531.9,10.51], Tmin=(811.735,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(251.672,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.20118160015425 [kcal/mol] +Sf298: 65.78955993212988 [cal/(mol-K)] +N 11.95238489 11.33384748 11.33384748 +N 9.69462458 11.78871336 11.78871336 +N 12.99710027 10.74180011 10.74180011 +C 10.8144078 11.25884615 11.25884615 +H 10.97997674 10.69946629 10.69946629 +H 9.73665491 12.26156759 12.26156759 +H 12.88017454 10.26259187 10.26259187 +""", +) + + +entry( + index = 385, + label = "C=C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.92868,0.090068,-9.94778e-05,6.32869e-08,-1.69355e-11,-19510.2,47.9276], Tmin=(298.15,'K'), Tmax=(863.396,'K')), NASAPolynomial(coeffs=[3.81826,0.0495411,-2.90633e-05,8.91202e-09,-1.18967e-12,-21020.5,7.0142], Tmin=(863.396,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.191,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370524,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.25388074276892 [kcal/mol] +Sf298: 85.04561058891375 [cal/(mol-K)] +O 14.8948771 12.89865561 12.89865561 +O 13.04376545 11.8411154 11.8411154 +C 14.41741753 11.70918278 11.70918278 +C 16.2777394 12.81894869 12.81894869 +C 12.2486991 11.79579798 11.79579798 +C 9.74473259 12.54886055 12.54886055 +C 10.99577526 12.1730399 12.1730399 +H 14.61532706 10.84628187 10.84628187 +H 14.88897188 11.55149994 11.55149994 +H 16.47013382 12.00522055 12.00522055 +H 16.90494825 12.66888246 12.66888246 +H 16.53669684 13.76911018 13.76911018 +H 12.73144668 11.41255055 11.41255055 +H 8.9356989 11.86559949 11.86559949 +H 9.46265733 13.56720041 13.56720041 +""", +) + + +entry( + index = 386, + label = "NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56538,0.0611953,-8.76326e-05,6.58985e-08,-1.96751e-11,-57542,36.6142], Tmin=(298.15,'K'), Tmax=(808.224,'K')), NASAPolynomial(coeffs=[5.55494,0.021006,-1.30431e-05,4.37174e-09,-6.43227e-13,-58854.6,-0.832513], Tmin=(808.224,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.039,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00189548,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.76373513800586 [kcal/mol] +Sf298: 73.301387639872 [cal/(mol-K)] +O 12.08324687 10.8330052 10.8330052 +O 14.21973856 10.40440253 10.40440253 +O 13.04542033 10.0262545 10.0262545 +N 10.83176262 10.98956335 10.98956335 +C 13.10601221 10.38124281 10.38124281 +H 11.02294866 10.51022878 10.51022878 +H 10.20573654 10.37575261 10.37575261 +H 14.94196002 10.08220312 10.08220312 +""", +) + + +entry( + index = 387, + label = "OONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0536,0.0598734,-9.60177e-05,7.73781e-08,-2.42057e-11,-12885.1,32.6567], Tmin=(298.15,'K'), Tmax=(783.967,'K')), NASAPolynomial(coeffs=[6.91799,0.0140979,-8.4328e-06,2.8977e-09,-4.54486e-13,-14291.8,-8.44248], Tmin=(783.967,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-107.316,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163728,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.9411760271989 [kcal/mol] +Sf298: 69.89173339314357 [cal/(mol-K)] +O 11.88972835 10.34639004 10.34639004 +O 9.99326401 11.66951929 11.66951929 +O 13.0658539 11.2253067 11.2253067 +N 10.8912544 11.11630457 11.11630457 +H 10.3242585 10.34731387 10.34731387 +H 10.30053288 12.58592617 12.58592617 +H 13.48374812 11.12975285 11.12975285 +""", +) + + +entry( + index = 388, + label = "C=CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4998,0.089573,-9.0895e-05,5.32974e-08,-1.32454e-11,-23282.4,49.5375], Tmin=(298.15,'K'), Tmax=(915.151,'K')), NASAPolynomial(coeffs=[2.91542,0.0527925,-3.06111e-05,9.38353e-09,-1.24943e-12,-24822.7,9.68478], Tmin=(915.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.017120321544056 [kcal/mol] +Sf298: 82.08251147599118 [cal/(mol-K)] +O 11.28070692 10.5020603 10.5020603 +C 11.93539721 11.69234775 11.69234775 +C 12.7649282 12.22203532 12.22203532 +C 10.90979336 12.69919461 12.69919461 +C 13.80867896 13.26377331 13.26377331 +C 14.2557302 13.67187955 13.67187955 +H 12.6089691 11.39945093 11.39945093 +H 13.26334112 11.36435102 11.36435102 +H 12.08163674 12.61121177 12.61121177 +H 11.39071836 13.62433743 13.62433743 +H 10.36160082 12.29161268 12.29161268 +H 10.19122086 12.93721397 12.93721397 +H 14.25332541 13.70896903 13.70896903 +H 13.88189176 13.28427912 13.28427912 +H 15.03628656 14.42015067 14.42015067 +H 10.72293117 10.14545023 10.14545023 +""", +) + + +entry( + index = 389, + label = "C=CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87828,0.0849237,-9.47414e-05,5.97929e-08,-1.56833e-11,-18324.4,46.2084], Tmin=(298.15,'K'), Tmax=(884.279,'K')), NASAPolynomial(coeffs=[4.0042,0.0447429,-2.65806e-05,8.40415e-09,-1.15434e-12,-19895.3,4.44825], Tmin=(884.279,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.426,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344674,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.25104396451283 [kcal/mol] +Sf298: 79.51501924564923 [cal/(mol-K)] +O 11.68060371 11.93669271 11.93669271 +C 10.73430311 10.76048934 10.76048934 +C 11.93280871 11.15201741 11.15201741 +C 13.20316402 10.78820545 10.78820545 +C 14.36438694 11.148021 11.148021 +C 15.62116723 10.75713648 10.75713648 +H 11.01974315 10.14114743 10.14114743 +H 10.01901826 10.19484613 10.19484613 +H 10.21276 11.64591557 11.64591557 +H 13.35265058 10.16904788 10.16904788 +H 14.18950313 11.7702638 11.7702638 +H 15.84696592 10.12863382 10.12863382 +H 16.45375516 11.0496484 11.0496484 +H 10.72930674 12.07516123 12.07516123 +""", +) + + +entry( + index = 390, + label = "CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5554,0.0527182,-6.24536e-05,4.31135e-08,-1.2409e-11,-1404.57,35.7649], Tmin=(298.15,'K'), Tmax=(818.761,'K')), NASAPolynomial(coeffs=[2.76833,0.0267091,-1.48032e-05,4.31403e-09,-5.61773e-13,-2276.33,11.1456], Tmin=(818.761,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-12.5325,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215451,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.5902665798082132 [kcal/mol] +Sf298: 68.5573678056245 [cal/(mol-K)] +O 12.08994081 10.49060554 10.49060554 +N 13.09862401 10.96412556 10.96412556 +C 10.81665119 10.58517068 10.58517068 +C 14.24949213 10.90210823 10.90210823 +H 10.60639358 11.61947299 11.61947299 +H 10.79203008 9.94588289 9.94588289 +H 10.09058912 10.2404573 10.2404573 +H 14.41158062 10.53016064 10.53016064 +H 15.08440109 11.24831061 11.24831061 +""", +) + + +entry( + index = 391, + label = "O=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36601,0.055238,-5.94623e-05,3.5445e-08,-8.8043e-12,-42405.4,39.8959], Tmin=(298.15,'K'), Tmax=(918.473,'K')), NASAPolynomial(coeffs=[2.28423,0.030631,-1.92757e-05,6.276e-09,-8.64801e-13,-43443.3,13.1173], Tmin=(918.473,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.111,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.29932597244877 [kcal/mol] +Sf298: 69.22521244226715 [cal/(mol-K)] +O 10.29770718 12.56229975 12.56229975 +O 12.69862913 13.32541107 13.32541107 +C 12.05994064 11.04784221 11.04784221 +C 10.76186373 11.33030347 11.33030347 +C 12.99750277 12.11723802 12.11723802 +H 12.3761129 10.02193034 10.02193034 +H 10.00955969 10.56258474 10.56258474 +H 14.0350175 11.85115218 11.85115218 +H 11.07817563 13.17374787 13.17374787 +""", +) + + +entry( + index = 392, + label = "[O-]N=[NH+]NN", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04324,0.0662787,-9.14716e-05,6.68974e-08,-1.94979e-11,24796.1,38.2245], Tmin=(298.15,'K'), Tmax=(824.664,'K')), NASAPolynomial(coeffs=[5.63163,0.0242009,-1.49344e-05,5.02317e-09,-7.40178e-13,23365.3,-1.95434], Tmin=(824.664,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.272,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.96130947490898 [kcal/mol] +Sf298: 73.78104893705348 [cal/(mol-K)] +O 13.91664965 11.80431646 11.80431646 +N 11.69757453 12.27600422 12.27600422 +N 12.59866521 11.18768385 11.18768385 +N 10.67316085 12.03546827 12.03546827 +N 13.75727587 11.01627321 11.01627321 +H 12.26876602 13.02538881 13.02538881 +H 12.53259739 10.65409201 10.65409201 +H 9.96407407 11.4591056 11.4591056 +H 11.04862649 11.52934216 11.52934216 +""", +) + + +entry( + index = 393, + label = "C=C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.60969,0.0827811,-9.13298e-05,5.804e-08,-1.54682e-11,19220.3,45.5847], Tmin=(298.15,'K'), Tmax=(869.073,'K')), NASAPolynomial(coeffs=[3.59883,0.0449974,-2.61106e-05,8.00617e-09,-1.07417e-12,17793.7,7.13588], Tmin=(869.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(157.922,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344656,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.38120776386497 [kcal/mol] +Sf298: 80.31864702866051 [cal/(mol-K)] +C 10.55343193 12.237012 12.237012 +C 12.00721342 11.93095643 11.93095643 +C 12.49498787 10.98774362 10.98774362 +C 13.91090855 10.6502465 10.6502465 +C 15.94048773 11.92419834 11.92419834 +C 14.93944653 11.28404259 11.28404259 +H 9.92651615 11.61829909 11.61829909 +H 10.24287677 12.07696307 12.07696307 +H 10.34291919 13.28875246 13.28875246 +H 12.70210341 12.52722465 12.52722465 +H 11.7977834 10.38955386 10.38955386 +H 14.11772308 9.79349644 9.79349644 +H 16.42465113 12.75863867 12.75863867 +H 16.33575956 11.64452467 11.64452467 +""", +) + + +entry( + index = 394, + label = "CC(=C)NN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28711,0.0759783,-8.50593e-05,5.46201e-08,-1.45882e-11,14491.5,43.4403], Tmin=(298.15,'K'), Tmax=(873.162,'K')), NASAPolynomial(coeffs=[3.64011,0.0396639,-2.26761e-05,6.99083e-09,-9.51458e-13,13107.2,6.27114], Tmin=(873.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.712,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318822,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.672246028679933 [kcal/mol] +Sf298: 76.17764952049626 [cal/(mol-K)] +N 11.06033135 12.32743864 12.32743864 +N 11.74738004 13.52939157 13.52939157 +C 13.19318676 11.2733337 11.2733337 +C 11.73305688 11.50961219 11.50961219 +C 11.06364577 10.91077952 10.91077952 +H 13.76928216 12.19278892 12.19278892 +H 13.58219129 10.53154976 10.53154976 +H 13.34622363 10.92058284 10.92058284 +H 10.09494693 12.48697843 12.48697843 +H 11.42753531 13.78818593 13.78818593 +H 11.51611832 14.29132174 14.29132174 +H 11.5424591 10.16683104 10.16683104 +H 10.01659447 11.11672844 11.11672844 +""", +) + + +entry( + index = 395, + label = "[O-]N=[NH+]C#N", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.05066,0.0545328,-9.44494e-05,8.17655e-08,-2.74236e-11,20122.2,28.9268], Tmin=(298.15,'K'), Tmax=(735.33,'K')), NASAPolynomial(coeffs=[6.89192,0.0113316,-6.33197e-06,1.88413e-09,-2.67998e-13,18954,-6.95046], Tmin=(735.33,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(167.807,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137851,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.8156197851063 [kcal/mol] +Sf298: 70.8744623281891 [cal/(mol-K)] +O 10.10221305 10.90535031 10.90535031 +N 12.15808399 10.99792914 10.99792914 +N 11.15712043 10.32333585 10.32333585 +N 14.45896871 10.02579232 10.02579232 +C 13.39429075 10.5000798 10.5000798 +H 11.88529967 11.85890937 11.85890937 +""", +) + + +entry( + index = 396, + label = "NN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.05087,0.0450434,-7.40163e-05,6.40891e-08,-2.17224e-11,-4933.54,29.081], Tmin=(298.15,'K'), Tmax=(728.309,'K')), NASAPolynomial(coeffs=[5.0225,0.011688,-5.31989e-06,1.20814e-09,-1.38209e-13,-5818.22,1.70581], Tmin=(728.309,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.7686,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.518500460623102 [kcal/mol] +Sf298: 67.07430731819856 [cal/(mol-K)] +O 14.1447009 10.5599725 10.5599725 +N 10.61498498 10.78692293 10.78692293 +N 11.82127721 10.25279396 10.25279396 +C 12.97550697 10.48004003 10.48004003 +H 9.99272613 9.98349589 9.98349589 +H 10.20575615 11.36414802 11.36414802 +""", +) + + +entry( + index = 397, + label = "O=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47226,0.0646611,-7.24392e-05,4.68775e-08,-1.27296e-11,-43894.3,41.0956], Tmin=(298.15,'K'), Tmax=(855.028,'K')), NASAPolynomial(coeffs=[2.89235,0.0348844,-2.01978e-05,6.14231e-09,-8.1837e-13,-44982.6,11.3873], Tmin=(855.028,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-366.313,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267218,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.67592151640564 [kcal/mol] +Sf298: 75.02659718871918 [cal/(mol-K)] +O 10.1928567 11.5461847 11.5461847 +O 14.61868891 10.16081387 10.16081387 +C 12.63989826 11.48213741 11.48213741 +C 11.44812262 11.17781018 11.17781018 +C 13.94376111 11.13553028 11.13553028 +H 12.64327359 12.55618995 12.55618995 +H 12.53937335 10.91689228 10.91689228 +H 11.38601334 10.10167417 10.10167417 +H 11.59034352 11.66536421 11.66536421 +H 14.25923689 11.83091398 11.83091398 +H 10.14587726 12.51000546 12.51000546 +""", +) + + +entry( + index = 398, + label = "CC=COC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01488,0.0733378,-8.24571e-05,5.27549e-08,-1.41095e-11,-43153.7,43.4536], Tmin=(298.15,'K'), Tmax=(865.632,'K')), NASAPolynomial(coeffs=[3.35464,0.0392888,-2.34638e-05,7.3275e-09,-9.91564e-13,-44429.7,8.96235], Tmin=(865.632,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-360.407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.91373742102618 [kcal/mol] +Sf298: 77.92126309954865 [cal/(mol-K)] +O 14.43120594 10.65394865 10.65394865 +O 15.86775496 11.59191653 11.59191653 +C 10.84504089 10.89066192 10.89066192 +C 12.09105412 10.69725698 10.69725698 +C 13.31325486 10.84540465 10.84540465 +C 15.64726918 11.06641583 11.06641583 +H 10.21349495 11.66688289 11.66688289 +H 10.24653501 9.97534144 9.97534144 +H 11.07206263 11.18394078 11.18394078 +H 11.98594926 10.43335861 10.43335861 +H 13.53996936 11.12053847 11.12053847 +H 16.39846071 10.83488973 10.83488973 +""", +) + + +entry( + index = 399, + label = "NOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10191,0.0718889,-9.97081e-05,7.4414e-08,-2.2204e-11,-29874.2,38.6648], Tmin=(298.15,'K'), Tmax=(807.703,'K')), NASAPolynomial(coeffs=[6.04686,0.026583,-1.5573e-05,4.9728e-09,-7.11393e-13,-31352.1,-3.51922], Tmin=(807.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.186,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241338,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.336925816861424 [kcal/mol] +Sf298: 76.70864223096635 [cal/(mol-K)] +O 12.25356755 10.88790571 10.88790571 +O 12.86515514 12.3807769 12.3807769 +O 10.18061437 11.66878599 11.66878599 +N 14.09653225 12.50250859 12.50250859 +C 10.88202478 10.98585383 10.98585383 +H 10.51578625 9.9537223 9.9537223 +H 10.66595571 11.43849965 11.43849965 +H 14.15974629 12.5450291 12.5450291 +H 14.74360173 11.83281694 11.83281694 +H 10.35875496 12.61367491 12.61367491 +""", +) + + +entry( + index = 400, + label = "C=C(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56297,0.0743155,-9.63802e-05,6.86667e-08,-1.97937e-11,-15940.7,40.0662], Tmin=(298.15,'K'), Tmax=(828.113,'K')), NASAPolynomial(coeffs=[5.35545,0.0312337,-1.83379e-05,5.83416e-09,-8.23561e-13,-17417.7,-1.27727], Tmin=(828.113,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.687,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.669072668768642 [kcal/mol] +Sf298: 75.91296501964942 [cal/(mol-K)] +O 11.25185504 13.14830326 13.14830326 +O 11.70804627 14.12400706 14.12400706 +C 13.32383431 11.89309028 11.89309028 +C 11.84164857 11.92179394 11.92179394 +C 11.03094541 10.86147433 10.86147433 +H 13.58490741 12.3265452 12.3265452 +H 13.68607598 10.8661864 10.8661864 +H 13.83511223 12.47556506 12.47556506 +H 9.96417044 10.99153889 10.99153889 +H 11.44007331 9.86229814 9.86229814 +H 11.92396874 14.87443073 14.87443073 +""", +) + + +entry( + index = 401, + label = "O=COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53307,0.0655154,-9.49464e-05,7.17771e-08,-2.16104e-11,-65327.4,37.2972], Tmin=(298.15,'K'), Tmax=(798.591,'K')), NASAPolynomial(coeffs=[5.95408,0.0230068,-1.51059e-05,5.12915e-09,-7.47149e-13,-66683.1,-1.74], Tmin=(798.591,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-543.635,'kJ/mol'), Cp0=(0.000344766,'J/(mol*K)'), CpInf=(0.00189638,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.94169615175305 [kcal/mol] +Sf298: 77.03275113576294 [cal/(mol-K)] +O 11.84038852 10.12292941 10.12292941 +O 13.10865882 10.19070129 10.19070129 +O 11.15204091 12.02426081 12.02426081 +O 13.88343652 11.70644531 11.70644531 +C 10.97657242 11.13652811 11.13652811 +C 14.02073483 11.03334652 11.03334652 +H 10.07760317 10.94196693 10.94196693 +H 14.91443428 10.95303931 10.95303931 +""", +) + + +entry( + index = 402, + label = "CCCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.46587,0.0933094,-7.29726e-05,3.35744e-08,-6.90163e-12,-17337,54.6757], Tmin=(298.15,'K'), Tmax=(1028.1,'K')), NASAPolynomial(coeffs=[-0.116912,0.0686093,-3.69374e-05,1.02091e-08,-1.22033e-12,-18642.6,23.8692], Tmin=(1028.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.534,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00499775,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.202090156566086 [kcal/mol] +Sf298: 84.82911901957377 [cal/(mol-K)] +C 14.12643183 12.00641479 12.00641479 +C 13.07512871 11.51995904 11.51995904 +C 11.81738142 12.38723458 12.38723458 +C 15.28052235 10.99640303 10.99640303 +C 14.66139549 13.40850481 13.40850481 +C 10.98610422 12.55833268 12.55833268 +H 13.65560029 12.04676376 12.04676376 +H 11.19376167 11.92488843 11.92488843 +H 12.0914392 13.37303293 13.37303293 +H 13.56557173 11.41664801 11.41664801 +H 12.76044277 10.50909649 10.50909649 +H 10.71189211 11.58675612 11.58675612 +H 10.06285453 13.10531691 13.10531691 +H 11.53069335 13.11045426 13.11045426 +H 16.01759259 11.298502 11.298502 +H 15.79746009 10.91624687 10.91624687 +H 14.91812105 10.00033119 10.00033119 +H 15.1329667 13.42774771 13.42774771 +H 13.87190014 14.16333747 14.16333747 +H 15.41342284 13.71328536 13.71328536 +""", +) + + +entry( + index = 403, + label = "C=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53451,0.0573507,-7.68985e-05,5.5741e-08,-1.63215e-11,-23619.8,36.1214], Tmin=(298.15,'K'), Tmax=(814.654,'K')), NASAPolynomial(coeffs=[4.35637,0.0235133,-1.45897e-05,4.74681e-09,-6.71188e-13,-24742.5,4.29003], Tmin=(814.654,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-197.083,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189543,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.52286241236201 [kcal/mol] +Sf298: 71.17707496699802 [cal/(mol-K)] +O 12.14681778 12.01539022 12.01539022 +O 14.2538231 11.59729706 11.59729706 +N 11.6256081 10.89343745 10.89343745 +C 13.49872393 12.21728243 12.21728243 +C 10.37710559 10.79176829 10.79176829 +H 13.75752996 13.08215943 13.08215943 +H 9.8747495 9.98195873 9.98195873 +H 9.82302829 11.45112959 11.45112959 +""", +) + + +entry( + index = 404, + label = "CC=CC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98007,0.0654971,-6.55768e-05,3.8229e-08,-9.51366e-12,8451.02,42.7822], Tmin=(298.15,'K'), Tmax=(909.813,'K')), NASAPolynomial(coeffs=[1.91505,0.0395789,-2.28455e-05,6.9174e-09,-9.09729e-13,7378.33,14.8988], Tmin=(909.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.4539,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.207521695165735 [kcal/mol] +Sf298: 73.59053807272531 [cal/(mol-K)] +N 10.44556147 10.76845998 10.76845998 +C 14.84730984 11.2297073 11.2297073 +C 13.80889899 12.29535421 12.29535421 +C 12.4689138 12.15558063 12.15558063 +C 11.72310571 10.9030257 10.9030257 +H 14.43551311 10.23200291 10.23200291 +H 15.5113214 11.20949549 11.20949549 +H 15.48065649 11.45655719 11.45655719 +H 14.20333019 13.30501861 13.30501861 +H 11.85755146 13.0494343 13.0494343 +H 12.30173713 9.97909007 9.97909007 +H 9.98553729 11.68495312 11.68495312 +""", +) + + +entry( + index = 405, + label = "CN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5224,0.0544748,-6.80073e-05,4.87165e-08,-1.43471e-11,20144.4,35.2412], Tmin=(298.15,'K'), Tmax=(808.912,'K')), NASAPolynomial(coeffs=[3.39834,0.025201,-1.37304e-05,3.98975e-09,-5.2574e-13,19186.4,7.93189], Tmin=(808.912,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(166.719,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215459,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.32930754458117 [kcal/mol] +Sf298: 68.53105112273487 [cal/(mol-K)] +N 14.04196727 10.69444274 10.69444274 +N 12.02801651 11.54219613 11.54219613 +N 12.69577014 10.48035789 10.48035789 +C 10.59906199 11.29218521 11.29218521 +H 10.36552863 10.2254056 10.2254056 +H 10.28431516 11.79339139 11.79339139 +H 10.05199318 11.75206661 11.75206661 +H 14.31152752 11.62011474 11.62011474 +H 14.50960634 9.91360143 9.91360143 +""", +) + + +entry( + index = 406, + label = "CON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.80172,0.0441515,-5.59529e-05,4.27392e-08,-1.35102e-11,-5193.11,32.0753], Tmin=(298.15,'K'), Tmax=(762.722,'K')), NASAPolynomial(coeffs=[2.68718,0.0206124,-9.6643e-06,2.28404e-09,-2.51362e-13,-5877.94,11.6344], Tmin=(762.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.6004,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.316992670599507 [kcal/mol] +Sf298: 65.24766600111835 [cal/(mol-K)] +O 11.79435114 10.13309186 10.13309186 +N 13.00872829 10.88642296 10.88642296 +C 10.72010304 11.06410781 11.06410781 +H 10.54032354 11.62285027 11.62285027 +H 9.84709512 10.45563053 10.45563053 +H 10.91845532 11.7679758 11.7679758 +H 13.33086755 10.44296951 10.44296951 +H 13.66397828 10.57864248 10.57864248 +""", +) + + +entry( + index = 407, + label = "C=COC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29387,0.0741352,-0.000101319,7.41067e-08,-2.17418e-11,-17833.9,39.4295], Tmin=(298.15,'K'), Tmax=(816.603,'K')), NASAPolynomial(coeffs=[6.00404,0.0285938,-1.76701e-05,5.82109e-09,-8.37761e-13,-19352.5,-3.54436], Tmin=(816.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.189,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.35489875141771 [kcal/mol] +Sf298: 77.23949664454652 [cal/(mol-K)] +O 13.26910306 11.76872743 11.76872743 +O 16.0190057 12.15556925 12.15556925 +C 12.0475227 11.45444191 11.45444191 +C 14.36689173 11.02658285 11.02658285 +C 10.9628686 12.18412015 12.18412015 +C 15.23840942 11.61938827 11.61938827 +H 12.0601329 10.5853461 10.5853461 +H 10.0201701 11.89847173 11.89847173 +H 10.9968748 13.05531431 13.05531431 +H 14.53141352 10.02231713 10.02231713 +""", +) + + +entry( + index = 408, + label = "NCC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.96133,0.0508618,-7.00469e-05,5.44298e-08,-1.70806e-11,10951.2,32.8791], Tmin=(298.15,'K'), Tmax=(772.407,'K')), NASAPolynomial(coeffs=[3.99655,0.0200086,-1.01315e-05,2.71735e-09,-3.4344e-13,10030.8,5.67431], Tmin=(772.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.6804,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.058062264955392 [kcal/mol] +Sf298: 67.95907139107251 [cal/(mol-K)] +N 10.61574658 10.86220705 10.86220705 +N 13.94697462 10.07322594 10.07322594 +C 11.86524148 11.64071816 11.64071816 +C 13.02685332 10.76341541 10.76341541 +H 11.92151946 12.42315053 12.42315053 +H 11.9639552 12.1383274 12.1383274 +H 10.46959117 10.41848346 10.41848346 +H 9.83213276 11.48902779 11.48902779 +""", +) + + +entry( + index = 409, + label = "C=CC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92196,0.0461028,-6.235e-05,4.67017e-08,-1.41406e-11,15209.8,32.2996], Tmin=(298.15,'K'), Tmax=(794.186,'K')), NASAPolynomial(coeffs=[3.53632,0.0186133,-1.04331e-05,3.12354e-09,-4.23566e-13,14342.8,7.22399], Tmin=(794.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(126.001,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016375,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.23156147616971 [kcal/mol] +Sf298: 64.9900765076865 [cal/(mol-K)] +N 10.7493033 10.04529403 10.04529403 +C 10.27306753 11.55751191 11.55751191 +C 10.28625521 11.12797677 11.12797677 +C 10.53919639 10.713358 10.713358 +H 10.04398454 12.59136185 12.59136185 +H 10.07022115 11.80921575 11.80921575 +H 10.50158506 10.09764315 10.09764315 +""", +) + + +entry( + index = 410, + label = "CCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64346,0.061919,-6.2106e-05,3.73827e-08,-9.65612e-12,8956.48,40.7229], Tmin=(298.15,'K'), Tmax=(885.374,'K')), NASAPolynomial(coeffs=[1.82788,0.0372,-2.02266e-05,5.84812e-09,-7.51733e-13,7987.65,14.993], Tmin=(885.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.8695,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.152990272865445 [kcal/mol] +Sf298: 71.48110849557763 [cal/(mol-K)] +N 11.01108907 12.26131246 12.26131246 +N 10.15237486 11.10928068 11.10928068 +C 12.38956934 12.08026281 12.08026281 +C 13.25550406 11.04947249 11.04947249 +H 12.86543993 13.06512413 13.06512413 +H 12.32975708 11.8232595 11.8232595 +H 12.86267854 10.03396233 10.03396233 +H 14.26756568 11.04334285 11.04334285 +H 13.32829798 11.28981557 11.28981557 +H 11.0189653 12.53455401 12.53455401 +H 9.76876627 11.09386012 11.09386012 +H 10.67126465 10.23961082 10.23961082 +""", +) + + +entry( + index = 411, + label = "NNOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.25362,0.062619,-9.68661e-05,7.74779e-08,-2.42307e-11,2137.48,33.7867], Tmin=(298.15,'K'), Tmax=(783.19,'K')), NASAPolynomial(coeffs=[6.69668,0.016907,-9.31663e-06,2.95412e-09,-4.42154e-13,735.52,-7.20604], Tmin=(783.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.4826,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.021190031726088 [kcal/mol] +Sf298: 71.42566061994863 [cal/(mol-K)] +O 12.72780365 11.87044431 11.87044431 +O 13.89199618 11.19810334 11.19810334 +N 11.64982495 12.13796005 12.13796005 +N 10.88010313 11.06285352 11.06285352 +H 11.82357833 12.82400564 12.82400564 +H 11.50875923 10.43613536 10.43613536 +H 10.51366537 10.55732662 10.55732662 +H 14.23526137 10.54918041 10.54918041 +""", +) + + +entry( + index = 412, + label = "C=C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14105,0.0807741,-0.00010045,6.87367e-08,-1.91657e-11,7048.32,44.3361], Tmin=(298.15,'K'), Tmax=(847.437,'K')), NASAPolynomial(coeffs=[5.22587,0.0365698,-2.22213e-05,7.20756e-09,-1.01767e-12,5460.44,0.694905], Tmin=(847.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.1076,'kJ/mol'), Cp0=(0.000344751,'J/(mol*K)'), CpInf=(0.00292965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.171940495387197 [kcal/mol] +Sf298: 81.32294240571059 [cal/(mol-K)] +O 12.59471673 11.11141236 11.11141236 +C 11.98192732 12.18986559 12.18986559 +C 13.96808487 10.9566817 10.9566817 +C 10.72094055 12.50548894 12.50548894 +C 15.68049193 12.63272874 12.63272874 +C 14.81021667 11.80409429 11.80409429 +H 12.58750702 12.72507273 12.72507273 +H 10.24969063 13.32765004 13.32765004 +H 10.14587348 11.95317855 11.95317855 +H 14.28008033 10.00528604 10.00528604 +H 15.9331798 12.61568615 12.61568615 +H 16.18598526 13.38084995 13.38084995 +""", +) + + +entry( + index = 413, + label = "NNC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.14265,0.0508918,-6.79087e-05,5.0903e-08,-1.54714e-11,-14428.7,34.031], Tmin=(298.15,'K'), Tmax=(791.92,'K')), NASAPolynomial(coeffs=[3.77055,0.0210228,-1.13303e-05,3.27108e-09,-4.33837e-13,-15365.2,6.883], Tmin=(791.92,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-120.495,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189596,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.456510426432384 [kcal/mol] +Sf298: 68.34617390481853 [cal/(mol-K)] +O 12.58663357 9.98207888 9.98207888 +N 11.69726654 12.09135355 12.09135355 +N 10.33366589 11.71771506 11.71771506 +C 12.72496546 11.1950424 11.1950424 +H 11.88267652 13.07149 13.07149 +H 10.26769415 10.96482565 10.96482565 +H 10.07167333 11.3017326 11.3017326 +H 13.70657002 11.70521276 11.70521276 +""", +) + + +entry( + index = 414, + label = "C=C(C)CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.75449,0.0755763,-6.91632e-05,3.78499e-08,-9.05463e-12,-3864.73,46.5595], Tmin=(298.15,'K'), Tmax=(928.814,'K')), NASAPolynomial(coeffs=[1.22968,0.0497975,-2.75193e-05,7.9508e-09,-1.00463e-12,-4976.05,18.133], Tmin=(928.814,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.3869,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370504,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.89959463799221 [kcal/mol] +Sf298: 77.97700235058484 [cal/(mol-K)] +C 13.10544832 11.83503423 11.83503423 +C 14.26730139 12.31850997 12.31850997 +C 11.25656041 13.43071567 13.43071567 +C 11.74887199 12.0082766 12.0082766 +C 10.99956108 10.95515366 10.95515366 +H 13.1270535 12.39315624 12.39315624 +H 13.2587597 10.78184508 10.78184508 +H 15.22447968 12.18350448 12.18350448 +H 14.17264741 13.37752075 13.37752075 +H 14.29676849 11.75486115 11.75486115 +H 12.01664967 14.16669254 14.16669254 +H 10.96403239 13.6125981 13.6125981 +H 10.38080182 13.62620148 13.62620148 +H 10.02247128 11.07477733 11.07477733 +H 11.3358472 9.93908176 9.93908176 +""", +) + + +entry( + index = 415, + label = "CCONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.06909,0.0741528,-8.19726e-05,5.28775e-08,-1.43176e-11,-368.004,43.9701], Tmin=(298.15,'K'), Tmax=(859.531,'K')), NASAPolynomial(coeffs=[3.26039,0.0400444,-2.245e-05,6.71175e-09,-8.90257e-13,-1628.01,9.71892], Tmin=(859.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.69222,'kJ/mol'), Cp0=(0.000344751,'J/(mol*K)'), CpInf=(0.00318779,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.158832758632747 [kcal/mol] +Sf298: 78.86059934353857 [cal/(mol-K)] +O 13.07010177 11.14702911 11.14702911 +N 14.37697321 10.67901735 10.67901735 +N 15.29017614 11.74103803 11.74103803 +C 12.07414901 11.1635434 11.1635434 +C 10.77162272 11.63447646 11.63447646 +H 11.96730765 10.158593 10.158593 +H 12.38191177 11.84194666 11.84194666 +H 9.98036315 11.63606433 11.63606433 +H 10.87075126 12.64564847 12.64564847 +H 10.47170384 10.97087945 10.97087945 +H 14.70107843 10.10952992 10.10952992 +H 15.07123544 12.28158968 12.28158968 +H 15.25157624 12.35663245 12.35663245 +""", +) + + +entry( + index = 416, + label = "C=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7248,0.0442263,-5.81634e-05,4.3713e-08,-1.34993e-11,-10156.9,32.2948], Tmin=(298.15,'K'), Tmax=(774.308,'K')), NASAPolynomial(coeffs=[2.98292,0.0199056,-1.10468e-05,3.14464e-09,-4.00408e-13,-10885.9,10.7871], Tmin=(774.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.8002,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.16388774825042 [kcal/mol] +Sf298: 66.42091117510728 [cal/(mol-K)] +O 10.03289621 11.10824833 11.10824833 +N 12.33911335 11.13358487 11.13358487 +C 13.25056754 10.65429525 10.65429525 +C 11.00900553 10.73595382 10.73595382 +H 14.28975513 10.90633156 10.90633156 +H 13.04245882 9.99493324 9.99493324 +H 10.93905275 10.05219314 10.05219314 +""", +) + + +entry( + index = 417, + label = "CNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13897,0.0611877,-7.16105e-05,4.78269e-08,-1.32875e-11,-31018.1,39.2735], Tmin=(298.15,'K'), Tmax=(841.891,'K')), NASAPolynomial(coeffs=[3.15531,0.0312824,-1.83283e-05,5.63463e-09,-7.58502e-13,-32078,9.9905], Tmin=(841.891,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-259.045,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.179677918468855 [kcal/mol] +Sf298: 73.20965030395745 [cal/(mol-K)] +O 13.10055159 11.67952682 11.67952682 +O 14.4065538 10.04545698 10.04545698 +N 11.99433445 10.69793144 10.69793144 +C 10.81279739 11.38193307 11.38193307 +C 14.25033355 11.16673034 11.16673034 +H 10.55430114 12.21354467 12.21354467 +H 10.9322901 11.74856397 11.74856397 +H 10.00195857 10.65131553 10.65131553 +H 12.29168118 9.96219967 9.96219967 +H 15.01817693 11.9494399 11.9494399 +""", +) + + +entry( + index = 418, + label = "O=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7958,0.0523687,-7.59364e-05,5.91711e-08,-1.8488e-11,-66315.3,33.6021], Tmin=(298.15,'K'), Tmax=(772.225,'K')), NASAPolynomial(coeffs=[4.603,0.0192227,-1.15499e-05,3.58381e-09,-4.91527e-13,-67303.5,4.38574], Tmin=(772.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-551.567,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -129.34136243395403 [kcal/mol] +Sf298: 71.7200744916741 [cal/(mol-K)] +O 12.17433148 10.12658714 10.12658714 +O 10.74700017 11.94192503 11.94192503 +O 13.60213243 11.96778102 11.96778102 +C 10.93905143 10.77696806 10.77696806 +C 13.40856044 10.79477268 10.79477268 +H 10.17207542 9.99634266 9.99634266 +H 14.17507211 10.01865443 10.01865443 +""", +) + + +entry( + index = 419, + label = "CCC(=O)NN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07409,0.0853425,-0.000103813,7.30086e-08,-2.12318e-11,-18907.5,45.7614], Tmin=(298.15,'K'), Tmax=(815.632,'K')), NASAPolynomial(coeffs=[4.93924,0.0411364,-2.25092e-05,6.54925e-09,-8.59868e-13,-20377.7,4.11481], Tmin=(815.632,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.526,'kJ/mol'), Cp0=(0.000346701,'J/(mol*K)'), CpInf=(0.00344607,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.00898676823009 [kcal/mol] +Sf298: 87.38875292299426 [cal/(mol-K)] +O 13.15092906 12.75748373 12.75748373 +N 14.51466384 11.19564632 11.19564632 +N 15.71969001 11.75792838 11.75792838 +C 12.11308236 10.93225239 10.93225239 +C 10.78120352 11.67271525 11.67271525 +C 13.2887126 11.74606047 11.74606047 +H 12.32092053 10.6568195 10.6568195 +H 12.06516029 9.99088577 9.99088577 +H 10.56544997 11.94182053 11.94182053 +H 10.79985359 12.59522538 12.59522538 +H 9.97073433 11.04392859 11.04392859 +H 14.53901788 10.35504686 10.35504686 +H 16.29472575 12.0351309 12.0351309 +H 16.22821047 11.08060807 11.08060807 +""", +) + + +entry( + index = 420, + label = "C=C(C)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.89089,0.0850639,-9.48195e-05,5.97596e-08,-1.56558e-11,-42837.2,47.0005], Tmin=(298.15,'K'), Tmax=(884.87,'K')), NASAPolynomial(coeffs=[3.99462,0.044897,-2.67292e-05,8.45927e-09,-1.16192e-12,-44409.6,5.21999], Tmin=(884.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-358.245,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344726,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.9595463035048 [kcal/mol] +Sf298: 81.0219703374316 [cal/(mol-K)] +O 12.73367926 11.12876191 11.12876191 +O 14.52957073 11.61585721 11.61585721 +C 10.63414026 12.16485252 12.16485252 +C 13.85004187 10.61774392 10.61774392 +C 11.60319843 11.49917187 11.49917187 +C 11.38557303 11.31562307 11.31562307 +H 13.50724109 9.79971294 9.79971294 +H 14.54470543 10.25387686 10.25387686 +H 9.69072795 12.37490264 12.37490264 +H 10.44619919 11.5258489 11.5258489 +H 11.05247496 13.10344198 13.10344198 +H 10.4494805 11.64521328 11.64521328 +H 12.07991526 10.82920122 10.82920122 +H 13.93471484 11.94260386 11.94260386 +""", +) + + +entry( + index = 421, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.831588,0.02972,-3.00347e-05,1.7672e-08,-4.39951e-12,-7347.69,11.2957], Tmin=(298.15,'K'), Tmax=(909.707,'K')), NASAPolynomial(coeffs=[1.89012,0.0177528,-1.03027e-05,3.21195e-09,-4.25778e-13,-7842.9,-1.57745], Tmin=(909.707,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-61.9462,'kJ/mol'), Cp0=(8.413,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.93283549053285 [kcal/mol] +Sf298: 28.274494856688797 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00572397 1.6265002 12.58645679 +Pt 2.83481353 1.62421681 12.5877849 +Pt 5.66783326 1.62590111 12.59414804 +Pt 1.4213517 4.07660635 12.5865569 +Pt 4.26747291 4.08579609 12.62555395 +Pt 7.07050311 4.08429696 12.62174349 +Pt 2.83579887 6.52843056 12.59290303 +Pt 5.66829797 6.50784837 12.62513462 +Pt 8.49725878 6.52874279 12.59372588 +Pt 0.010598 -0.0170162 14.90682488 +Pt 2.84427512 -0.01624406 14.91651455 +Pt 5.67388127 -0.01908767 14.91818052 +Pt 1.42667333 2.43210278 14.91834837 +Pt 4.25445029 2.42925902 14.91182005 +Pt 7.09073358 2.43345744 14.91358698 +Pt 2.84009868 4.8824044 14.91462261 +Pt 5.67785371 4.88095733 15.14078112 +Pt 8.51105528 4.8836798 14.9113906 +N 4.9860387 5.83841806 17.90412604 +C 5.71890186 4.82622724 17.29840555 +H 6.78270255 4.90519129 17.50830978 +H 5.31152161 3.84013058 17.5088575 +H 5.34239773 6.78101973 17.80851311 +H 3.97929274 5.79253258 17.80981935 + + The two lowest frequencies, 0.0 and 47.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 422, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.638753,0.0143283,-2.3476e-05,1.79123e-08,-5.24687e-12,8254.72,1.34521], Tmin=(298.15,'K'), Tmax=(829.227,'K')), NASAPolynomial(coeffs=[1.75332,0.00279034,-2.60636e-06,1.13519e-09,-1.89169e-13,7857.98,-9.74738], Tmin=(829.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.4668,'kJ/mol'), Cp0=(1.54323e-24,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.943594494435537 [kcal/mol] +Sf298: 2.1487516188874567 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01250569 1.6418611 12.62016934 +Pt 2.84378112 1.64186384 12.62002275 +Pt 5.66249888 1.64268411 12.60712246 +Pt 1.41563941 4.08308525 12.58586898 +Pt 4.25383572 4.08254375 12.60709305 +Pt 7.07118567 4.0825553 12.60714761 +Pt 2.83426879 6.54024 12.58590033 +Pt 5.66251688 6.52403681 12.62021818 +Pt 8.49075409 6.54026017 12.58589789 +Pt 0.00125792 0.0006935 14.92851982 +Pt 2.82999749 0.00068215 14.92847542 +Pt 5.66252828 -0.03030694 14.89561058 +Pt 1.41561177 2.45055149 14.92846784 +Pt 4.18303501 2.41508738 15.03318582 +Pt 7.14237835 2.41485161 15.03309801 +Pt 2.80503162 4.91902554 14.89554926 +Pt 5.66249419 4.9781726 15.03303247 +Pt 8.52007153 4.91906172 14.89555453 +N 5.66226229 3.26899993 15.98783592 +""", +) + + +entry( + index = 423, + label = "COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5603,0.0602943,-7.91272e-05,5.79766e-08,-1.73366e-11,-42475.6,36.5278], Tmin=(298.15,'K'), Tmax=(797.809,'K')), NASAPolynomial(coeffs=[4.21036,0.0263486,-1.53055e-05,4.64666e-09,-6.25508e-13,-43555.9,5.39254], Tmin=(797.809,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-353.811,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.7798931875564 [kcal/mol] +Sf298: 73.27440623115795 [cal/(mol-K)] +O 11.94177867 10.57517498 10.57517498 +O 12.93459797 11.67097927 11.67097927 +O 14.5517056 10.01922228 10.01922228 +C 10.67360062 11.20801593 11.20801593 +C 14.19983632 11.16400898 11.16400898 +H 10.5081545 11.99446435 11.99446435 +H 10.55944881 11.6012593 11.6012593 +H 9.96808982 10.39093837 10.39093837 +H 14.84424192 12.04626638 12.04626638 +""", +) + + +entry( + index = 424, + label = "ONC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01819,0.0496285,-7.00373e-05,5.31171e-08,-1.60952e-11,-30242.5,32.9424], Tmin=(298.15,'K'), Tmax=(796.787,'K')), NASAPolynomial(coeffs=[4.28104,0.0180065,-1.0509e-05,3.312e-09,-4.68898e-13,-31246.3,3.98299], Tmin=(796.787,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.894,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.94877988152636 [kcal/mol] +Sf298: 66.69239696213715 [cal/(mol-K)] +O 13.29578234 11.17844674 11.17844674 +O 10.9376415 10.00554813 10.00554813 +N 12.11518378 11.92265294 11.92265294 +C 10.95661001 11.22744506 11.22744506 +H 12.15822205 12.81515404 12.81515404 +H 10.06963984 11.87847221 11.87847221 +H 12.95907516 10.25935396 10.25935396 +""", +) + + +entry( + index = 425, + label = "C=C(C)CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.99361,0.0897405,-7.74633e-05,3.93084e-08,-8.74266e-12,-6925.77,52.476], Tmin=(298.15,'K'), Tmax=(980.02,'K')), NASAPolynomial(coeffs=[0.921873,0.0615103,-3.42479e-05,9.90622e-09,-1.24109e-12,-8281.03,19.2535], Tmin=(980.02,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.6054,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448052,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.605998283787269 [kcal/mol] +Sf298: 83.38825151438249 [cal/(mol-K)] +C 14.14025733 11.83983408 11.83983408 +C 13.04278318 11.96189506 11.96189506 +C 15.38058907 11.10956918 11.10956918 +C 10.96149353 11.93885368 11.93885368 +C 11.7774164 12.6503212 12.6503212 +C 11.3895429 13.82523498 13.82523498 +H 13.75176041 11.30831417 11.30831417 +H 14.41391924 12.84432643 12.84432643 +H 13.45589524 12.49705918 12.49705918 +H 12.78883498 10.95138801 10.95138801 +H 15.13532959 10.08456422 10.08456422 +H 16.16605892 11.06172535 11.06172535 +H 15.79396468 11.61403213 11.61403213 +H 10.01089336 12.44387493 12.44387493 +H 10.75268046 10.90747323 10.90747323 +H 11.49487352 11.88081632 11.88081632 +H 11.96837213 14.33108595 14.33108595 +H 10.47598259 14.31297607 14.31297607 +""", +) + + +entry( + index = 426, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.961708,0.0129601,-1.75539e-05,1.10176e-08,-2.64589e-12,9871.56,3.03571], Tmin=(298.15,'K'), Tmax=(1004.38,'K')), NASAPolynomial(coeffs=[1.53216,0.00303551,-2.74295e-06,1.19396e-09,-2.02526e-13,9370.24,-9.00849], Tmin=(1004.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(81.5541,'kJ/mol'), Cp0=(2.57326e-25,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.923854807664917 [kcal/mol] +Sf298: 1.4534768959811935 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01267317 1.64202039 12.61227046 +Pt 2.84394675 1.64202965 12.61227192 +Pt 5.66251427 1.64601787 12.6231788 +Pt 1.41563888 4.08659817 12.58428452 +Pt 4.25667241 4.08087382 12.62318617 +Pt 7.06833551 4.08088243 12.62315722 +Pt 2.83119769 6.53843367 12.58436667 +Pt 5.66249853 6.52382516 12.61230127 +Pt 8.49381417 6.53843678 12.58433559 +Pt -0.00422523 -0.00244411 14.91595519 +Pt 2.83548527 -0.00241858 14.91596555 +Pt 5.66254348 -0.03049428 14.9010952 +Pt 1.41564547 2.45692312 14.91590671 +Pt 4.12893553 2.38392192 15.05699607 +Pt 7.19613698 2.38389605 15.05700278 +Pt 2.80488621 4.91906435 14.90105391 +Pt 5.66248557 5.03992064 15.05698602 +Pt 8.52021132 4.91908208 14.90102871 +C 5.66254151 3.26934339 15.74642974 +""", +) + + +entry( + index = 427, + label = "CCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89217,0.0520596,-5.28954e-05,3.25077e-08,-8.64143e-12,14988.8,38.092], Tmin=(298.15,'K'), Tmax=(858.989,'K')), NASAPolynomial(coeffs=[1.46837,0.0317512,-1.74267e-05,4.97609e-09,-6.27451e-13,14239.8,17.7184], Tmin=(858.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(123.436,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241238,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.858806831835036 [kcal/mol] +Sf298: 69.65131980180634 [cal/(mol-K)] +N 13.16679935 11.68207126 11.68207126 +N 14.12740564 11.6179002 11.6179002 +C 12.01301412 10.86384968 10.86384968 +C 10.77823953 11.75359142 11.75359142 +H 12.24256577 10.31962505 10.31962505 +H 11.8538032 10.14674789 10.14674789 +H 10.60611174 12.34065481 12.34065481 +H 9.89843221 11.13513926 11.13513926 +H 10.9002191 12.44010682 12.44010682 +H 14.86941933 12.22636827 12.22636827 +""", +) + + +entry( + index = 428, + label = "ONCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16135,0.0715644,-7.93884e-05,4.98258e-08,-1.29919e-11,-162.174,43.5143], Tmin=(298.15,'K'), Tmax=(889.187,'K')), NASAPolynomial(coeffs=[3.35075,0.0377709,-2.23805e-05,7.08376e-09,-9.74612e-13,-1498.09,8.15511], Tmin=(889.187,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.13841,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292948,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.319409161655209 [kcal/mol] +Sf298: 75.55714198134113 [cal/(mol-K)] +O 15.43011361 11.12800845 11.12800845 +N 14.17429153 10.53777193 10.53777193 +C 13.34811632 11.64552709 11.64552709 +C 12.01374157 11.10066237 11.10066237 +C 10.84559144 11.48846387 11.48846387 +H 13.22729999 12.45572395 12.45572395 +H 13.87999384 12.04993556 12.04993556 +H 12.04001393 10.33791489 10.33791489 +H 13.73608529 10.21630767 10.21630767 +H 10.78880993 12.24225355 12.24225355 +H 9.90761682 11.07405159 11.07405159 +H 16.09370156 10.64442103 10.64442103 +""", +) + + +entry( + index = 429, + label = "ON=C(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45763,0.0728104,-8.88368e-05,6.26279e-08,-1.82496e-11,-12248.7,40.2022], Tmin=(298.15,'K'), Tmax=(814.229,'K')), NASAPolynomial(coeffs=[4.24414,0.0349766,-1.91421e-05,5.56705e-09,-7.30641e-13,-13503,4.62802], Tmin=(814.229,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-102.952,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00293089,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.292759142838623 [kcal/mol] +Sf298: 77.05046010830281 [cal/(mol-K)] +O 13.93336566 13.16483684 13.16483684 +N 12.49820698 13.21433196 13.21433196 +C 12.72020101 10.88581891 10.88581891 +C 10.46182506 12.05245223 12.05245223 +C 11.96332007 12.1033666 12.1033666 +H 12.10879572 9.98985129 9.98985129 +H 12.98777881 10.98228657 10.98228657 +H 13.64869391 10.76773738 10.76773738 +H 10.12905545 11.26136132 11.26136132 +H 10.04609 13.0019573 13.0019573 +H 10.0600871 11.81258432 11.81258432 +H 14.17217857 14.03811483 14.03811483 +""", +) + + +entry( + index = 430, + label = "OCC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7149,0.0483062,-7.01419e-05,5.55513e-08,-1.75693e-11,-10754.2,31.8374], Tmin=(298.15,'K'), Tmax=(768.84,'K')), NASAPolynomial(coeffs=[4.30626,0.0169813,-9.02944e-06,2.56209e-09,-3.39605e-13,-11680.1,4.37136], Tmin=(768.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.6373,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163728,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.15228947501788 [kcal/mol] +Sf298: 67.17482293197625 [cal/(mol-K)] +O 10.76629355 11.08784078 11.08784078 +N 13.68993971 9.89818553 9.89818553 +C 11.24486749 10.84781754 10.84781754 +C 12.60886904 10.31863357 10.31863357 +H 11.27269862 11.7720444 11.7720444 +H 10.62085234 10.11830108 10.11830108 +H 9.88558504 11.48054838 11.48054838 +""", +) + + +entry( + index = 431, + label = "O=C=CC#N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.10218,0.0512568,-8.62897e-05,7.40376e-08,-2.4752e-11,-1232.32,29.1275], Tmin=(298.15,'K'), Tmax=(736.409,'K')), NASAPolynomial(coeffs=[6.1019,0.0121266,-6.58628e-06,1.88387e-09,-2.57303e-13,-2293.37,-3.42394], Tmin=(736.409,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.87424,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013786,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.17544298350069912 [kcal/mol] +Sf298: 69.34488192100247 [cal/(mol-K)] +O 10.01473016 11.78730594 11.78730594 +N 13.97013484 10.01297617 10.01297617 +C 12.50471471 11.84281001 11.84281001 +C 13.29449903 10.83377852 10.83377852 +C 11.17715161 11.80186558 11.80186558 +H 12.96346269 12.67324126 12.67324126 +""", +) + + +entry( + index = 432, + label = "1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.344767,0.0193511,-1.47776e-05,6.53416e-09,-1.29446e-12,-4335.03,5.7574], Tmin=(298.15,'K'), Tmax=(962.903,'K')), NASAPolynomial(coeffs=[1.11285,0.0161605,-9.80737e-06,3.0931e-09,-4.01072e-13,-4482.95,2.08085], Tmin=(962.903,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.1811,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.937613113835796 [kcal/mol] +Sf298: 25.60940736113269 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00213848 1.62898228 12.58098406 +Pt 2.82703909 1.62961437 12.58045089 +Pt 5.6614373 1.62781514 12.59273142 +Pt 1.41469296 4.07663992 12.58363964 +Pt 4.26047188 4.08985525 12.63177063 +Pt 7.0630143 4.08894021 12.62954199 +Pt 2.8282263 6.5313561 12.59684834 +Pt 5.66095154 6.51225161 12.63855807 +Pt 8.49453331 6.53128821 12.59591343 +Pt -0.0160717 0.01475943 14.91458915 +Pt 2.84178211 0.01501272 14.91278716 +Pt 5.6595382 -0.00656039 14.92868198 +Pt 1.41254002 2.44374788 14.92804753 +Pt 4.2317294 2.42105201 14.90991599 +Pt 7.08759347 2.42050695 14.90902862 +Pt 2.80244428 4.89445236 14.91480946 +Pt 5.65980997 4.89866097 15.05129248 +Pt 8.5170778 4.89455013 14.9127427 +N 5.67639306 4.76303713 17.10665621 +C 5.71183452 5.66130194 18.01760753 +H 5.7315015 6.70884235 17.74031304 +H 5.72383575 5.38049409 19.0681198 +H 5.66015825 3.80019436 17.43907793 + + The two lowest frequencies, 0.0 and 75.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 433, + label = "COCOC(C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {4,S} {17,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.67275,0.098461,-0.000104465,6.42002e-08,-1.66795e-11,-71207,51.2266], Tmin=(298.15,'K'), Tmax=(883.167,'K')), NASAPolynomial(coeffs=[3.67288,0.0561367,-3.2586e-05,9.94633e-09,-1.32304e-12,-72857.8,7.2997], Tmin=(883.167,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-594.473,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422209,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.76972536664618 [kcal/mol] +Sf298: 87.72486967981585 [cal/(mol-K)] +O 13.13441352 12.46475912 12.46475912 +O 13.85269769 10.99860485 10.99860485 +O 10.87987502 11.71222007 11.71222007 +C 11.78873725 12.67853971 12.67853971 +C 11.38520653 14.05174022 14.05174022 +C 13.71270967 11.21350354 11.21350354 +C 14.80054021 11.87371311 11.87371311 +H 11.77763441 12.61979093 12.61979093 +H 10.36193472 14.26872027 14.26872027 +H 12.05259808 14.81006176 14.81006176 +H 11.4421573 14.08078016 14.08078016 +H 14.68771423 11.21977338 11.21977338 +H 13.10076959 10.38493523 10.38493523 +H 14.89740198 11.53662483 11.53662483 +H 14.46199857 12.91392805 12.91392805 +H 15.77505237 11.80851029 11.80851029 +H 10.79566147 10.9880528 10.9880528 +""", +) + + +entry( + index = 434, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.161728,0.0263265,-5.72825e-05,6.28222e-08,-2.56336e-11,-4248.85,19.3626], Tmin=(298.15,'K'), Tmax=(627.601,'K')), NASAPolynomial(coeffs=[3.88708,0.00051639,4.41741e-06,-2.73139e-09,4.8435e-13,-4756.95,1.71638], Tmin=(627.601,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.8589,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00086172,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.998116235567722 [kcal/mol] +Sf298: 48.18316265608126 [cal/(mol-K)] +N 10.59678339 10.77277063 10.77277063 +H 11.52696665 10.66572194 10.66572194 +H 10.03399746 10.01832909 10.01832909 +H 10.21980309 11.63509099 11.63509099 +""", +) + + +entry( + index = 435, + label = "N=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3047,0.0394336,-6.34854e-05,5.18311e-08,-1.64245e-11,9742.28,27.5152], Tmin=(298.15,'K'), Tmax=(776.073,'K')), NASAPolynomial(coeffs=[4.56235,0.00919352,-5.03624e-06,1.62107e-09,-2.4992e-13,8831.64,0.697459], Tmin=(776.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(80.9214,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.141612025217153 [kcal/mol] +Sf298: 58.50201899362945 [cal/(mol-K)] +N 13.03849734 10.35941056 10.35941056 +N 10.61346492 10.04271701 10.04271701 +C 11.81917369 10.26682467 10.26682467 +H 13.61839515 10.30628113 10.30628113 +H 9.95612185 10.80613279 10.80613279 +""", +) + + +entry( + index = 436, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.463038,0.0325553,-1.91113e-05,4.75803e-09,-9.58655e-14,-36554.6,10.6255], Tmin=(298.15,'K'), Tmax=(929.224,'K')), NASAPolynomial(coeffs=[0.169299,0.0310173,-1.854e-05,5.7194e-09,-7.23444e-13,-36723.2,7.34624], Tmin=(929.224,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-304.517,'kJ/mol'), Cp0=(8.31686,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.3596387848618 [kcal/mol] +Sf298: 33.54850273703894 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00683325 1.62863539 12.59116429 +Pt 2.83503006 1.63154433 12.58951266 +Pt 5.66656048 1.627021 12.59895534 +Pt 1.42201482 4.07787656 12.59086459 +Pt 4.26074847 4.08488259 12.61339255 +Pt 7.07733651 4.08266306 12.60647593 +Pt 2.83566658 6.53280145 12.59916814 +Pt 5.66724329 6.52742419 12.60789519 +Pt 8.4991853 6.53314402 12.5969037 +Pt 0.00476064 -0.00754379 14.92190861 +Pt 2.84840239 -0.00354355 14.91519679 +Pt 5.67264205 -0.01492769 14.92994869 +Pt 1.42589783 2.43551677 14.92584065 +Pt 4.24983126 2.42372434 14.92225201 +Pt 7.09379361 2.4235793 14.91666847 +Pt 2.82861952 4.89042279 14.92093481 +Pt 5.66801435 4.87813739 14.95459998 +Pt 8.5176916 4.89048785 14.91144774 +O 5.95947264 5.03604936 17.42879387 +C 4.97219626 4.58776696 18.40240437 +C 5.42730393 4.9186966 19.81473963 +H 3.99961737 5.03776665 18.17399775 +H 4.89731218 3.5107253 18.244582 +H 5.48824745 6.00033346 19.96622057 +H 4.7130909 4.52035315 20.54050345 +H 6.40801596 4.48358514 20.0155051 +H 6.03990097 6.00155265 17.48971488 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 437, + label = "CCC(=O)N=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92078,0.0743495,-9.999e-05,7.55314e-08,-2.32361e-11,-17527.7,39.9386], Tmin=(298.15,'K'), Tmax=(780.034,'K')), NASAPolynomial(coeffs=[5.43481,0.0315036,-1.76005e-05,5.11842e-09,-6.69627e-13,-18831.3,1.70308], Tmin=(780.034,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.332,'kJ/mol'), Cp0=(0.000344908,'J/(mol*K)'), CpInf=(0.00267063,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.47913060936216 [kcal/mol] +Sf298: 82.73828437966267 [cal/(mol-K)] +O 13.39322034 10.44229272 10.44229272 +O 14.29963778 11.94472892 11.94472892 +N 13.88932393 12.16187189 12.16187189 +C 11.69784397 10.78355882 10.78355882 +C 10.74123851 11.98829839 11.98829839 +C 12.97159422 11.01763039 11.01763039 +H 11.23933829 9.87463289 9.87463289 +H 11.95641749 10.62338029 10.62338029 +H 10.48012389 12.17449171 12.17449171 +H 9.82304794 11.78381039 11.78381039 +H 11.18584947 12.89640768 12.89640768 +""", +) + + +entry( + index = 438, + label = "CC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92889,0.0697038,-9.29378e-05,6.83883e-08,-2.0449e-11,-72846.6,39.1914], Tmin=(298.15,'K'), Tmax=(798.791,'K')), NASAPolynomial(coeffs=[5.09724,0.0295141,-1.74714e-05,5.40717e-09,-7.38516e-13,-74128.9,2.27271], Tmin=(798.791,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-606.402,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -141.72570446365708 [kcal/mol] +Sf298: 78.91847903327603 [cal/(mol-K)] +O 12.89211353 12.02523168 12.02523168 +O 12.16021932 9.88556485 9.88556485 +O 14.6050839 10.76461922 10.76461922 +C 10.57576079 11.53409399 11.53409399 +C 11.90787422 10.98876296 10.98876296 +C 14.21110499 11.73812061 11.73812061 +H 10.62775913 11.86265816 11.86265816 +H 9.81539349 10.76606872 10.76606872 +H 10.32571363 12.4084972 12.4084972 +H 14.825596 12.5884651 12.5884651 +""", +) + + +entry( + index = 439, + label = "CC(C)=C(C)C", + molecule = """ +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0915,0.0920351,-9.05005e-05,5.52159e-08,-1.47755e-11,-7833.22,49.4868], Tmin=(298.15,'K'), Tmax=(850.186,'K')), NASAPolynomial(coeffs=[2.09182,0.0582434,-3.08895e-05,8.47895e-09,-1.03433e-12,-9054.82,15.9963], Tmin=(850.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.2162,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00448067,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.844444280642305 [kcal/mol] +Sf298: 88.12482431189814 [cal/(mol-K)] +C 13.92790667 13.31239102 13.31239102 +C 13.64269884 10.98902902 10.98902902 +C 10.86116402 10.85442212 10.85442212 +C 11.16783692 13.13718229 13.13718229 +C 13.01799413 12.1085164 12.1085164 +C 11.78774258 12.04157253 12.04157253 +H 14.27073717 13.59611264 13.59611264 +H 13.4660663 14.18883255 14.18883255 +H 14.83033231 13.07523986 13.07523986 +H 13.68527727 11.25138693 11.25138693 +H 13.1274487 10.03591191 10.03591191 +H 14.6790306 10.83406477 10.83406477 +H 10.78702982 10.29400823 10.29400823 +H 9.84791554 11.20104706 11.20104706 +H 11.15117306 10.15819404 10.15819404 +H 11.83476921 13.96868507 13.96868507 +H 10.83272801 12.73018386 12.73018386 +H 10.27345141 13.53868095 13.53868095 +""", +) + + +entry( + index = 440, + label = "COCON=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86039,0.0746802,-8.71043e-05,5.78331e-08,-1.59785e-11,-15612.8,43.9432], Tmin=(298.15,'K'), Tmax=(845.093,'K')), NASAPolynomial(coeffs=[3.80897,0.0383826,-2.26834e-05,7.01784e-09,-9.47302e-13,-16909.2,8.23313], Tmin=(845.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-131.237,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00292941,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.037657111630402 [kcal/mol] +Sf298: 81.10966316506426 [cal/(mol-K)] +O 11.22509086 11.79024075 11.79024075 +O 13.48802248 12.35260793 12.35260793 +N 14.37040814 11.31915572 11.31915572 +N 15.30137077 11.23748714 11.23748714 +C 12.36204885 12.44685604 12.44685604 +C 11.26113206 10.35906309 10.35906309 +H 12.68605755 12.06999454 12.06999454 +H 12.11989758 13.50748034 13.50748034 +H 10.26431659 10.00968275 10.00968275 +H 11.99147456 9.92321229 9.92321229 +H 11.50280641 10.05346806 10.05346806 +H 15.89700922 10.48231172 10.48231172 +""", +) + + +entry( + index = 441, + label = "CCC=NC", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14526,0.0692836,-6.31338e-05,3.51751e-08,-8.70183e-12,-307.571,44.1982], Tmin=(298.15,'K'), Tmax=(895.331,'K')), NASAPolynomial(coeffs=[0.877594,0.0468422,-2.55344e-05,7.177e-09,-8.83611e-13,-1206.95,20.5214], Tmin=(895.331,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.42432,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344684,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.070303411473197 [kcal/mol] +Sf298: 76.94185321703567 [cal/(mol-K)] +N 11.94415923 12.01003643 12.01003643 +C 14.01907569 10.70538358 10.70538358 +C 14.84674136 11.9804499 11.9804499 +C 10.48767737 12.02825862 12.02825862 +C 12.52558069 10.88417188 10.88417188 +H 14.27211732 9.99290311 9.99290311 +H 14.27089061 10.18059226 10.18059226 +H 15.91200399 11.74543964 11.74543964 +H 14.63105334 12.48470173 12.48470173 +H 14.61809897 12.68133617 12.68133617 +H 10.03463486 11.02804397 11.02804397 +H 10.14361363 12.63474125 12.63474125 +H 10.12673819 12.51374456 12.51374456 +H 11.94562771 9.94762954 9.94762954 +""", +) + + +entry( + index = 442, + label = "CC(C)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.80335,0.0916635,-8.35909e-05,4.53954e-08,-1.07718e-11,-34576.4,51.8759], Tmin=(298.15,'K'), Tmax=(933.948,'K')), NASAPolynomial(coeffs=[1.45154,0.0605922,-3.36889e-05,9.77532e-09,-1.23718e-12,-35931.6,17.3709], Tmin=(933.948,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-290.254,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00448109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.3566913900235 [kcal/mol] +Sf298: 85.04648486176913 [cal/(mol-K)] +O 15.74177219 10.86185921 10.86185921 +C 12.06260011 11.74905742 11.74905742 +C 13.35132375 11.00179102 11.00179102 +C 14.62458466 11.53133678 11.53133678 +C 10.87432472 11.20866303 11.20866303 +C 11.7632893 11.68346032 11.68346032 +H 12.19447341 12.80666327 12.80666327 +H 13.24656134 9.93769631 9.93769631 +H 13.48330619 11.06217214 11.06217214 +H 14.70215773 12.61868252 12.61868252 +H 14.62823596 11.33646291 11.33646291 +H 9.95972154 11.76021754 11.76021754 +H 11.05250671 11.29287686 11.29287686 +H 10.69462215 10.1535908 10.1535908 +H 12.55430243 12.13963721 12.13963721 +H 11.65180173 10.64446461 10.64446461 +H 10.83236406 12.20624575 12.20624575 +H 16.54871542 11.13775831 11.13775831 +""", +) + + +entry( + index = 443, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.297629,0.0249586,-2.79741e-05,1.6528e-08,-4.02449e-12,-20626.3,8.4712], Tmin=(298.15,'K'), Tmax=(913.999,'K')), NASAPolynomial(coeffs=[2.13103,0.0143302,-1.05319e-05,3.80615e-09,-5.44862e-13,-21070.3,-3.02736], Tmin=(913.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-171.995,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.39215010403762 [kcal/mol] +Sf298: 26.050294270268402 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01596791 1.64196029 12.61500829 +Pt 2.84099791 1.64031903 12.60854224 +Pt 5.65937301 1.64010621 12.61662989 +Pt 1.41260472 4.08492622 12.58875017 +Pt 4.25001776 4.08109284 12.6166277 +Pt 7.06836383 4.08088004 12.62004823 +Pt 2.83123256 6.53842519 12.58880387 +Pt 5.6608263 6.52095677 12.61505687 +Pt 8.4908613 6.5366379 12.58877531 +Pt -0.00047343 -0.0002979 14.91944765 +Pt 2.83107549 0.00177114 14.9168641 +Pt 5.66019838 -0.02976077 14.90874725 +Pt 1.41707683 2.45095191 14.91684643 +Pt 4.20944675 2.430387 15.04669474 +Pt 7.11661296 2.42389833 15.05122936 +Pt 2.8043433 4.91666531 14.9087231 +Pt 5.65744678 4.9512217 15.05121302 +Pt 8.51236876 4.91453737 14.91234011 +O 4.8439558 2.79730473 18.35096222 +C 5.70784745 3.29547045 17.65480738 +C 5.66054195 3.26806142 16.15535023 +H 6.59486862 3.80695813 18.07461615 + + The two lowest frequencies, 28.3 and 98.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 444, + label = "C=C=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15182,0.0594094,-8.7157e-05,6.83663e-08,-2.13276e-11,28469.6,33.72], Tmin=(298.15,'K'), Tmax=(778.251,'K')), NASAPolynomial(coeffs=[5.49608,0.0201034,-1.14027e-05,3.47705e-09,-4.84169e-13,27279.1,-1.25972], Tmin=(778.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(236.406,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189617,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.262844359154926 [kcal/mol] +Sf298: 71.25325673546287 [cal/(mol-K)] +N 10.81370871 9.93960688 9.93960688 +C 11.83688191 11.92798681 11.92798681 +C 10.69067103 13.10277109 13.10277109 +C 11.25205669 12.50735972 12.50735972 +C 11.25768859 10.83176983 10.83176983 +H 12.80379856 12.27982354 12.27982354 +H 10.02764324 13.94926058 13.94926058 +H 10.8564951 12.77113863 12.77113863 +""", +) + + +entry( + index = 445, + label = "CC=CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01082,0.0739337,-8.22907e-05,5.35844e-08,-1.46339e-11,14399.2,42.8675], Tmin=(298.15,'K'), Tmax=(854.485,'K')), NASAPolynomial(coeffs=[3.32725,0.0395782,-2.19734e-05,6.51868e-09,-8.61844e-13,13145.3,8.6205], Tmin=(854.485,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.137,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318828,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.51638118120052 [kcal/mol] +Sf298: 77.1824646246549 [cal/(mol-K)] +N 10.84393776 11.06398662 11.06398662 +N 10.06317711 11.21752116 11.21752116 +C 14.51811862 11.39798413 11.39798413 +C 13.02148856 11.27608285 11.27608285 +C 12.22608719 11.26103476 11.26103476 +H 14.85558211 11.50765548 11.50765548 +H 14.88196876 12.26300054 12.26300054 +H 15.01659305 10.51656321 10.51656321 +H 12.59287249 11.15518642 11.15518642 +H 10.38282567 11.49988765 11.49988765 +H 12.65412781 11.35517624 11.35517624 +H 10.47002011 11.95386524 11.95386524 +H 10.13366855 10.353042 10.353042 +""", +) + + +entry( + index = 446, + label = "OC(=C)NN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97979,0.0752011,-9.77215e-05,6.67515e-08,-1.82762e-11,-14092.8,41.961], Tmin=(298.15,'K'), Tmax=(865.236,'K')), NASAPolynomial(coeffs=[5.66246,0.0306229,-2.0436e-05,7.20027e-09,-1.06882e-12,-15761.2,-3.16112], Tmin=(865.236,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.67,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241314,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.19511145554387 [kcal/mol] +Sf298: 75.33791282264477 [cal/(mol-K)] +O 12.72116993 12.89764994 12.89764994 +O 10.20686056 12.48455171 12.48455171 +N 11.77748606 11.01146406 11.01146406 +N 10.47990277 11.37063449 11.37063449 +C 12.92246322 11.68295009 11.68295009 +C 14.1280427 11.09357424 11.09357424 +H 11.92068773 10.10245788 10.10245788 +H 15.00149098 11.59717505 11.59717505 +H 14.23830502 10.11644038 10.11644038 +H 11.75783685 13.0947498 13.0947498 +""", +) + + +entry( + index = 447, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.670745,0.0349119,-6.18524e-05,5.39504e-08,-1.81057e-11,-18563.5,25.8133], Tmin=(298.15,'K'), Tmax=(737.601,'K')), NASAPolynomial(coeffs=[4.64677,0.00607529,-3.21027e-06,9.48209e-10,-1.41469e-13,-19347.9,1.77772], Tmin=(737.601,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.016,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.095995034227165 [kcal/mol] +Sf298: 59.79420998721916 [cal/(mol-K)] +O 10.82309749 9.86155976 9.86155976 +O 12.92977604 10.16161236 10.16161236 +N 11.91755166 10.75476739 10.75476739 +H 10.06854615 10.47591513 10.47591513 +""", +) + + +entry( + index = 448, + label = "NN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.92669,0.0676223,-7.68251e-05,4.87012e-08,-1.273e-11,20338.9,41.4378], Tmin=(298.15,'K'), Tmax=(890.24,'K')), NASAPolynomial(coeffs=[3.47874,0.0343478,-2.07582e-05,6.71393e-09,-9.38763e-13,19020.4,6.57206], Tmin=(890.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(167.424,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.89119958373976 [kcal/mol] +Sf298: 71.96045152301052 [cal/(mol-K)] +N 10.80127024 10.88294209 10.88294209 +N 11.48144347 12.05625696 12.05625696 +C 13.69588729 10.92734174 10.92734174 +C 12.77463577 12.04711533 12.04711533 +C 15.0173657 11.03764555 11.03764555 +H 13.29869761 9.94240532 9.94240532 +H 13.20328281 13.01954091 13.01954091 +H 15.67294908 10.17857341 10.17857341 +H 15.47186773 11.98918642 11.98918642 +H 9.8815259 11.08533449 11.08533449 +H 11.27246394 10.16249387 10.16249387 +""", +) + + +entry( + index = 449, + label = "CN=C(C)C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87341,0.0725777,-7.41312e-05,4.68057e-08,-1.28545e-11,-1211.13,43.0037], Tmin=(298.15,'K'), Tmax=(836.101,'K')), NASAPolynomial(coeffs=[2.02551,0.0443588,-2.35095e-05,6.44566e-09,-7.8749e-13,-2197.63,15.6003], Tmin=(836.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.584,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344687,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.5752887643479232 [kcal/mol] +Sf298: 78.81390069400729 [cal/(mol-K)] +N 13.02117691 10.84736408 10.84736408 +C 10.63570932 10.98476664 10.98476664 +C 12.02544674 13.1032417 13.1032417 +C 14.37818605 11.38937196 11.38937196 +C 12.00881987 11.60975668 11.60975668 +H 10.06524558 11.43611202 11.43611202 +H 10.06475312 11.16704706 11.16704706 +H 10.71982309 9.91358771 9.91358771 +H 11.40812534 13.61291533 13.61291533 +H 13.02309155 13.53550501 13.53550501 +H 11.57832195 13.32266964 13.32266964 +H 14.57488104 12.01844696 12.01844696 +H 14.58916214 11.9847731 11.9847731 +H 15.08364598 10.55913735 10.55913735 +""", +) + + +entry( + index = 450, + label = "CC(N)C", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83531,0.0645979,-6.18736e-05,3.62083e-08,-9.23656e-12,-8281.85,41.1401], Tmin=(298.15,'K'), Tmax=(887.501,'K')), NASAPolynomial(coeffs=[1.41631,0.0409279,-2.18664e-05,6.15497e-09,-7.70537e-13,-9213.98,16.431], Tmin=(887.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.5644,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318839,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.980501344453042 [kcal/mol] +Sf298: 71.72624364565263 [cal/(mol-K)] +N 11.8236818 10.60480923 10.60480923 +C 12.05204425 11.76718031 11.76718031 +C 13.42710498 12.3620469 12.3620469 +C 10.93554238 12.78607438 12.78607438 +H 12.03533546 11.47994219 11.47994219 +H 13.62852985 13.22136143 13.22136143 +H 13.47552971 12.6850229 12.6850229 +H 14.21987336 11.62663283 11.62663283 +H 10.93835978 13.12059787 13.12059787 +H 9.9541621 12.35304125 12.35304125 +H 11.06392071 13.65657462 13.65657462 +H 12.53360948 9.8953515 9.8953515 +H 10.92946876 10.17167594 10.17167594 +""", +) + + +entry( + index = 451, + label = "CC(=NN)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45643,0.0708581,-8.95214e-05,6.31369e-08,-1.81319e-11,-13706.7,39.6584], Tmin=(298.15,'K'), Tmax=(829.116,'K')), NASAPolynomial(coeffs=[4.74843,0.0312751,-1.79107e-05,5.55781e-09,-7.70615e-13,-15067.3,1.61215], Tmin=(829.116,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-115.116,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.371485197062025 [kcal/mol] +Sf298: 74.77622656719859 [cal/(mol-K)] +O 12.8052541 13.15856878 13.15856878 +N 10.50494581 10.50500843 10.50500843 +N 11.01428208 11.8055223 11.8055223 +C 13.31121979 10.82394914 10.82394914 +C 12.27922542 11.90800932 11.90800932 +H 13.06650196 10.08575029 10.08575029 +H 13.34600364 10.3078382 10.3078382 +H 14.29746707 11.24149572 11.24149572 +H 10.82625052 9.82773439 9.82773439 +H 9.49880683 10.57635307 10.57635307 +H 12.05600077 13.77717572 13.77717572 +""", +) + + +entry( + index = 452, + label = "COCOOCOC", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4392,0.104738,-0.000114147,7.36538e-08,-2.02624e-11,-54267.2,54.9084], Tmin=(298.15,'K'), Tmax=(838.584,'K')), NASAPolynomial(coeffs=[3.94956,0.0599581,-3.40559e-05,9.98857e-09,-1.28427e-12,-55842,11.2649], Tmin=(838.584,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-453.243,'kJ/mol'), Cp0=(0.000359679,'J/(mol*K)'), CpInf=(0.00448019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.55085560252839 [kcal/mol] +Sf298: 100.69965088961888 [cal/(mol-K)] +O 11.45756236 10.98674083 10.98674083 +O 16.9274196 11.49110498 11.49110498 +O 13.50926544 10.69739854 10.69739854 +O 14.7204661 11.45166561 11.45166561 +C 12.62399841 11.70390191 11.70390191 +C 15.75864398 10.88147663 10.88147663 +C 10.66861016 11.60192987 11.60192987 +C 17.99149094 11.47962534 11.47962534 +H 12.44990288 12.4691438 12.4691438 +H 13.06236529 12.16055537 12.16055537 +H 15.77583928 9.79142852 9.79142852 +H 15.58253427 11.1209321 11.1209321 +H 9.81355068 10.94867258 10.94867258 +H 11.23461184 11.70342413 11.70342413 +H 10.3116272 12.59122212 12.59122212 +H 18.27561037 10.45495876 10.45495876 +H 17.71412341 12.02723209 12.02723209 +H 18.83603406 11.97077209 11.97077209 +""", +) + + +entry( + index = 453, + label = "CCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.36839,0.07893,-8.36934e-05,5.22967e-08,-1.39195e-11,-57699.3,46.1877], Tmin=(298.15,'K'), Tmax=(863.079,'K')), NASAPolynomial(coeffs=[2.79868,0.0457133,-2.59634e-05,7.70392e-09,-1.00264e-12,-58936.4,12.6661], Tmin=(863.079,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-481.52,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.00344675,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.55799604754046 [kcal/mol] +Sf298: 82.5473675749235 [cal/(mol-K)] +O 13.27235635 11.76543194 11.76543194 +O 14.29740519 9.91476477 9.91476477 +C 11.97721376 11.09036596 11.09036596 +C 10.93341169 12.06864376 12.06864376 +C 15.62966857 11.85100588 11.85100588 +C 14.35871512 11.05085487 11.05085487 +H 12.01482546 10.17954341 10.17954341 +H 11.81935326 10.80364804 10.80364804 +H 10.92640514 12.97035097 12.97035097 +H 11.1289254 12.35430625 12.35430625 +H 9.94466346 11.6087514 11.6087514 +H 15.89840012 11.89385302 11.89385302 +H 15.49676409 12.87518914 12.87518914 +H 16.43190848 11.36378405 11.36378405 +""", +) + + +entry( + index = 454, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90718,0.0472164,-3.76393e-05,1.91544e-08,-4.54122e-12,-10832,37.0554], Tmin=(298.15,'K'), Tmax=(903.715,'K')), NASAPolynomial(coeffs=[-0.233542,0.035382,-1.79958e-05,4.663e-09,-5.32255e-13,-11315.2,24.4274], Tmin=(903.715,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.4193,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267134,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.669866325296475 [kcal/mol] +Sf298: 65.68140680020262 [cal/(mol-K)] +C 11.88669838 11.9185837 11.9185837 +C 13.23891641 11.25426978 11.25426978 +C 10.74034962 10.90742765 10.90742765 +H 11.67638122 12.65623617 12.65623617 +H 11.93850362 12.47736984 12.47736984 +H 13.48288 10.5303166 10.5303166 +H 13.22573939 10.71881887 10.71881887 +H 14.04661861 11.98882598 11.98882598 +H 10.63680069 10.36389338 10.36389338 +H 9.785512 11.39467941 11.39467941 +H 10.91945617 10.16990688 10.16990688 +""", +) + + +entry( + index = 455, + label = "CCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37446,0.0607233,-6.59899e-05,4.21447e-08,-1.13411e-11,-10274.4,39.514], Tmin=(298.15,'K'), Tmax=(863.036,'K')), NASAPolynomial(coeffs=[2.5157,0.0334232,-1.85405e-05,5.49124e-09,-7.23398e-13,-11291.1,11.9651], Tmin=(863.036,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-86.8031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267169,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.059905523058738 [kcal/mol] +Sf298: 71.15051656097972 [cal/(mol-K)] +O 13.71855366 10.36059276 10.36059276 +N 13.29695075 11.69843548 11.69843548 +C 11.96938174 11.56652948 11.56652948 +C 10.85999176 10.99478093 10.99478093 +H 11.71248714 12.58056509 12.58056509 +H 12.0948522 10.95837191 10.95837191 +H 11.10052836 9.98109202 9.98109202 +H 9.91449803 10.966224 10.966224 +H 10.71275623 11.61294916 11.61294916 +H 13.17952163 12.1922083 12.1922083 +H 14.55481208 10.25206459 10.25206459 +""", +) + + +entry( + index = 456, + label = "C=CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13651,0.0689301,-6.74104e-05,3.90566e-08,-9.76978e-12,-15085.2,44.0037], Tmin=(298.15,'K'), Tmax=(900.997,'K')), NASAPolynomial(coeffs=[1.69283,0.0430508,-2.43264e-05,7.17822e-09,-9.24549e-13,-16135.6,16.4882], Tmin=(900.997,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.286,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318875,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.38264890054875 [kcal/mol] +Sf298: 76.13169091049174 [cal/(mol-K)] +O 14.16906439 10.6146224 10.6146224 +C 12.99237411 11.34996751 11.34996751 +C 14.66817506 10.93595412 10.93595412 +C 11.74140848 10.91618809 10.91618809 +C 10.71739889 10.31512087 10.31512087 +H 13.17040348 12.42404505 12.42404505 +H 12.89177111 11.18136056 11.18136056 +H 14.7948038 12.02095669 12.02095669 +H 14.0166109 10.56357935 10.56357935 +H 15.6401847 10.45172629 10.45172629 +H 11.69106859 11.11386212 11.11386212 +H 9.82735053 10.02025129 10.02025129 +H 10.73577928 10.10252219 10.10252219 +""", +) + + +entry( + index = 457, + label = "CCC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.23646,0.0812032,-9.59717e-05,6.42654e-08,-1.77916e-11,-37891.6,43.9582], Tmin=(298.15,'K'), Tmax=(847.831,'K')), NASAPolynomial(coeffs=[4.44021,0.0402668,-2.35453e-05,7.31427e-09,-9.98195e-13,-39362.8,3.53066], Tmin=(847.831,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-316.628,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.0892619980217 [kcal/mol] +Sf298: 80.0679172084305 [cal/(mol-K)] +O 15.27287971 11.76270074 11.76270074 +O 13.51295179 12.88785823 12.88785823 +N 13.96737682 11.23237775 11.23237775 +C 11.86006582 11.10849919 11.10849919 +C 10.65377464 12.05372053 12.05372053 +C 13.16582016 11.82071302 11.82071302 +H 11.94330989 10.7078393 10.7078393 +H 11.72995182 10.25667449 10.25667449 +H 10.52721045 12.43245212 12.43245212 +H 10.78865399 12.90451005 12.90451005 +H 9.74129848 11.52771297 11.52771297 +H 13.9819356 10.23009271 10.23009271 +H 15.20930857 12.54086985 12.54086985 +""", +) + + +entry( + index = 458, + label = "O=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.07618,0.0548827,-8.01654e-05,6.14118e-08,-1.87062e-11,-65953.6,34.588], Tmin=(298.15,'K'), Tmax=(792.381,'K')), NASAPolynomial(coeffs=[5.07477,0.0187842,-1.18302e-05,3.91841e-09,-5.66814e-13,-67086.9,1.75285], Tmin=(792.381,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-548.724,'kJ/mol'), Cp0=(0.000344719,'J/(mol*K)'), CpInf=(0.00163741,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.63249428269228 [kcal/mol] +Sf298: 71.65897770432849 [cal/(mol-K)] +O 12.83179565 10.3344127 10.3344127 +O 12.60182845 12.21699904 12.21699904 +O 10.09870647 9.97820531 9.97820531 +C 12.13813874 11.22849367 11.22849367 +C 10.63971085 10.89423115 10.89423115 +H 10.10709771 11.6086757 11.6086757 +H 13.757842 10.63311018 10.63311018 +""", +) + + +entry( + index = 459, + label = "CN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.97172,0.0393203,-4.08343e-05,2.68316e-08,-7.70642e-12,7047.95,32.5238], Tmin=(298.15,'K'), Tmax=(805.666,'K')), NASAPolynomial(coeffs=[1.11987,0.0239724,-1.22618e-05,3.1907e-09,-3.71211e-13,6549.75,18.2765], Tmin=(805.666,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.8914,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189565,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.689696096385553 [kcal/mol] +Sf298: 62.431185786929184 [cal/(mol-K)] +N 12.00511582 9.85642643 9.85642643 +C 10.72462132 10.53470688 10.53470688 +C 13.06319404 10.53238571 10.53238571 +H 10.14786879 10.03097833 10.03097833 +H 10.16343332 10.42426259 10.42426259 +H 10.81227198 11.60276462 11.60276462 +H 14.02971173 10.04245317 10.04245317 +H 13.06612177 11.60055549 11.60055549 +""", +) + + +entry( + index = 460, + label = "C=COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.90277,0.0866786,-9.86573e-05,6.31668e-08,-1.67382e-11,-42976.7,46.8343], Tmin=(298.15,'K'), Tmax=(878.553,'K')), NASAPolynomial(coeffs=[4.37082,0.0444547,-2.65633e-05,8.45798e-09,-1.16963e-12,-44606.1,3.29573], Tmin=(878.553,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-359.366,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344695,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.15630071953697 [kcal/mol] +Sf298: 81.23031900837628 [cal/(mol-K)] +O 13.11745838 11.15905528 11.15905528 +O 11.77467219 12.80205818 12.80205818 +C 11.92398036 11.96144216 11.96144216 +C 10.74183255 11.01918441 11.01918441 +C 14.28886055 11.7878402 11.7878402 +C 15.48152882 11.32457079 11.32457079 +H 11.99863984 12.56727329 12.56727329 +H 9.81725213 11.59164866 11.59164866 +H 10.7208357 10.42461308 10.42461308 +H 10.82154439 10.35326057 10.35326057 +H 14.17671837 12.66974947 12.66974947 +H 16.37867027 11.82293555 11.82293555 +H 15.57733248 10.44685913 10.44685913 +H 12.47806662 13.46539441 13.46539441 +""", +) + + +entry( + index = 461, + label = "NNC=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84935,0.0547035,-6.62836e-05,4.5239e-08,-1.2646e-11,15293.2,36.8608], Tmin=(298.15,'K'), Tmax=(846.649,'K')), NASAPolynomial(coeffs=[3.32605,0.0255289,-1.45972e-05,4.54165e-09,-6.2925e-13,14247.5,8.09586], Tmin=(846.649,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(126.1,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215432,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.53367218391719 [kcal/mol] +Sf298: 68.28130835417329 [cal/(mol-K)] +N 12.60510511 10.90860684 10.90860684 +N 13.69812789 11.8052274 11.8052274 +N 11.06474616 12.61291781 12.61291781 +C 11.32073278 11.37609019 11.37609019 +H 12.72857284 10.04515722 10.04515722 +H 10.58233569 10.57149345 10.57149345 +H 13.3222941 12.66287075 12.66287075 +H 14.00293407 12.06878866 12.06878866 +H 10.06334772 12.75229628 12.75229628 +""", +) + + +entry( + index = 462, + label = "C=NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53831,0.0475351,-5.46161e-05,3.5745e-08,-9.73871e-12,16230.2,35.5488], Tmin=(298.15,'K'), Tmax=(855.557,'K')), NASAPolynomial(coeffs=[2.35219,0.0246701,-1.45274e-05,4.5065e-09,-6.10416e-13,15393.4,12.718], Tmin=(855.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(133.965,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.11747683781704 [kcal/mol] +Sf298: 65.82492510649297 [cal/(mol-K)] +N 13.17357847 10.90815661 10.90815661 +N 11.267988 11.87000216 11.87000216 +C 11.86284762 10.84692758 10.84692758 +C 14.11152491 11.33890215 11.33890215 +H 11.40331833 9.8655437 9.8655437 +H 13.95779706 11.62018247 11.62018247 +H 15.11218647 11.43667877 11.43667877 +H 10.30117984 11.63748371 11.63748371 +""", +) + + +entry( + index = 463, + label = "CCONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58873,0.0727452,-8.70429e-05,6.00152e-08,-1.71489e-11,-14175.9,42.5993], Tmin=(298.15,'K'), Tmax=(826.21,'K')), NASAPolynomial(coeffs=[4.03289,0.0358449,-2.00478e-05,5.95536e-09,-7.90616e-13,-15435.2,7.28464], Tmin=(826.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-119.095,'kJ/mol'), Cp0=(0.000345341,'J/(mol*K)'), CpInf=(0.00292948,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.183559896883036 [kcal/mol] +Sf298: 80.40785706031609 [cal/(mol-K)] +O 12.90201325 11.76537076 11.76537076 +O 15.1722806 12.04247656 12.04247656 +N 14.21019379 11.11335886 11.11335886 +C 11.99287036 11.06795055 11.06795055 +C 10.69751875 11.85871883 11.85871883 +H 11.81680556 10.05373127 10.05373127 +H 12.42614663 10.9914365 10.9914365 +H 9.96056251 11.34737487 11.34737487 +H 10.85780328 12.8607145 12.8607145 +H 10.29185091 11.95118159 11.95118159 +H 14.15384583 10.37855648 10.37855648 +H 14.85225729 12.33828386 12.33828386 +""", +) + + +entry( + index = 464, + label = "CN=NC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63836,0.0670112,-7.6838e-05,5.00285e-08,-1.35338e-11,28616.7,41.1999], Tmin=(298.15,'K'), Tmax=(861.76,'K')), NASAPolynomial(coeffs=[3.34562,0.0345929,-2.0408e-05,6.37225e-09,-8.6851e-13,27413,8.54552], Tmin=(861.76,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(236.497,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267112,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.46193875860105 [kcal/mol] +Sf298: 74.40903673706326 [cal/(mol-K)] +N 13.46672854 10.26158896 10.26158896 +N 12.2794385 10.00054185 10.00054185 +C 14.02034063 11.62046033 11.62046033 +C 11.30795687 10.9401859 10.9401859 +C 10.77694947 11.91925476 11.91925476 +H 14.14680577 12.09001937 12.09001937 +H 13.41096798 12.26192221 12.26192221 +H 15.01679471 11.47670089 11.47670089 +H 10.86159416 10.63422067 10.63422067 +H 9.89900089 12.45234434 12.45234434 +H 11.16900021 12.17012294 12.17012294 +""", +) + + +entry( + index = 465, + label = "C#C", + molecule = """ +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.736386,0.0338081,-6.06774e-05,5.37181e-08,-1.81434e-11,24205.6,21.2279], Tmin=(298.15,'K'), Tmax=(738.756,'K')), NASAPolynomial(coeffs=[4.65852,0.00459795,-1.3691e-06,1.98346e-10,-3.23187e-14,23408.4,-3.16602], Tmin=(738.756,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(201.511,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.77831498548308 [kcal/mol] +Sf298: 49.38468137568552 [cal/(mol-K)] +C 11.00877027 10.74913141 10.74913141 +C 12.14269597 10.3528197 10.3528197 +H 10.00818244 11.10026614 11.10026614 +H 13.14291899 9.99941578 9.99941578 +""", +) + + +entry( + index = 466, + label = "O=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.135439,0.0268628,-5.06096e-05,4.71371e-08,-1.68843e-11,-55656.6,21.1334], Tmin=(298.15,'K'), Tmax=(693.934,'K')), NASAPolynomial(coeffs=[3.7721,0.00433909,-1.92342e-06,3.64597e-10,-3.40398e-14,-56199,3.70945], Tmin=(693.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-462.216,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646307,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.02944364280937 [kcal/mol] +Sf298: 52.66540097933677 [cal/(mol-K)] +O 10.04394574 10.06892428 10.06892428 +O 12.38749036 10.06994329 10.06994329 +C 11.21571259 10.06534735 10.06534735 +""", +) + + +entry( + index = 467, + label = "COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.65277,0.0440835,-6.14317e-05,4.82353e-08,-1.52651e-11,-19362.7,30.7528], Tmin=(298.15,'K'), Tmax=(767.502,'K')), NASAPolynomial(coeffs=[3.54729,0.0169816,-8.46245e-06,2.22397e-09,-2.77279e-13,-20160.9,7.04161], Tmin=(767.502,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.273,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.46877424816014 [kcal/mol] +Sf298: 63.87155699933776 [cal/(mol-K)] +O 11.97917919 10.83230712 10.83230712 +O 12.80062956 10.69468183 10.69468183 +C 10.62682079 10.95310181 10.95310181 +H 10.49758589 11.82123251 11.82123251 +H 10.2835898 10.04501945 10.04501945 +H 10.06744238 11.09919734 11.09919734 +H 13.18896576 9.81883891 9.81883891 +""", +) + + +entry( + index = 468, + label = "CN=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22263,0.0513884,-6.73137e-05,4.95149e-08,-1.48368e-11,1181.36,33.9474], Tmin=(298.15,'K'), Tmax=(798.823,'K')), NASAPolynomial(coeffs=[3.6184,0.0221406,-1.23939e-05,3.6815e-09,-4.92934e-13,248.158,7.07972], Tmin=(798.823,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.23557,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189623,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.56584966578288 [kcal/mol] +Sf298: 67.59935979265852 [cal/(mol-K)] +O 13.80462979 10.25655831 10.25655831 +N 12.07587669 10.81492379 10.81492379 +N 12.42340135 10.18634453 10.18634453 +C 10.62694788 10.7555489 10.7555489 +H 10.4630174 10.32581763 10.32581763 +H 10.10544407 10.16931533 10.16931533 +H 10.249782 11.77991104 11.77991104 +H 14.1557244 10.80275604 10.80275604 +""", +) + + +entry( + index = 469, + label = "NCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.65234,0.0753837,-7.51465e-05,4.37472e-08,-1.08452e-11,-25751.2,46.3167], Tmin=(298.15,'K'), Tmax=(916.185,'K')), NASAPolynomial(coeffs=[2.26969,0.0451628,-2.56686e-05,7.74464e-09,-1.02125e-12,-27019.6,13.5278], Tmin=(916.185,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-216.259,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.432415175131645 [kcal/mol] +Sf298: 78.10528855666396 [cal/(mol-K)] +O 14.13359272 12.72659305 12.72659305 +N 10.97101338 11.65548977 11.65548977 +C 12.569973 11.03127403 11.03127403 +C 11.33656635 11.85841775 11.85841775 +C 13.81565789 11.32140613 11.32140613 +H 12.33994584 9.96683246 9.96683246 +H 12.79615322 11.21089763 11.21089763 +H 11.51635202 12.91085873 12.91085873 +H 10.49378306 11.51776573 11.51776573 +H 13.64840839 11.05567195 11.05567195 +H 14.65060772 10.71287578 10.71287578 +H 11.5839817 12.2021072 12.2021072 +H 10.0333835 12.00557633 12.00557633 +H 14.94283829 12.89530653 12.89530653 +""", +) + + +entry( + index = 470, + label = "C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46277,0.0717973,-7.21276e-05,4.17913e-08,-1.02709e-11,-19820.8,45.1889], Tmin=(298.15,'K'), Tmax=(922.844,'K')), NASAPolynomial(coeffs=[2.2485,0.0427054,-2.48378e-05,7.62625e-09,-1.01483e-12,-21059.4,13.3502], Tmin=(922.844,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-166.879,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.80595464577337 [kcal/mol] +Sf298: 76.12076290618695 [cal/(mol-K)] +O 10.70527677 11.65170899 11.65170899 +C 12.56754781 10.85776302 10.85776302 +C 11.09734223 11.27302732 11.27302732 +C 13.50734891 11.98486013 11.98486013 +C 14.38524359 11.99392339 11.99392339 +H 12.80056565 10.45849657 10.45849657 +H 12.69524895 10.04005091 10.04005091 +H 10.48944796 10.43108569 10.43108569 +H 10.9577851 12.11286109 12.11286109 +H 13.44613847 12.85011796 12.85011796 +H 14.4756659 11.15704991 11.15704991 +H 15.04390617 12.83698883 12.83698883 +H 9.78820163 11.95070139 11.95070139 +""", +) + + +entry( + index = 471, + label = "CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40182,0.0629601,-6.86003e-05,4.37143e-08,-1.17974e-11,-17672.4,40.6821], Tmin=(298.15,'K'), Tmax=(855.269,'K')), NASAPolynomial(coeffs=[2.48374,0.0354339,-2.03237e-05,6.08347e-09,-7.97658e-13,-18679.1,13.2078], Tmin=(855.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.279,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.62016609019742 [kcal/mol] +Sf298: 74.28192125440877 [cal/(mol-K)] +O 12.82662753 9.94298576 9.94298576 +C 10.72901707 11.11324699 11.11324699 +C 11.53647518 12.29550333 12.29550333 +C 12.6211425 12.28730297 12.28730297 +C 13.22392991 11.09523995 11.09523995 +H 11.35645837 10.37418074 10.37418074 +H 10.30448156 10.59110191 10.59110191 +H 9.9223884 11.41400241 11.41400241 +H 11.21594634 13.26420201 13.26420201 +H 13.1134903 13.2283148 13.2283148 +H 14.11802868 11.30229424 11.30229424 +""", +) + + +entry( + index = 472, + label = "NN=C=N", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8842,0.0512966,-7.67416e-05,6.07291e-08,-1.89628e-11,25543.4,31.9238], Tmin=(298.15,'K'), Tmax=(781.42,'K')), NASAPolynomial(coeffs=[5.04586,0.0158223,-8.64564e-06,2.63307e-09,-3.76092e-13,24460.3,0.199533], Tmin=(781.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(212.102,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163758,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.04538034285301 [kcal/mol] +Sf298: 66.70367286439364 [cal/(mol-K)] +N 10.98009233 10.83055857 10.83055857 +N 12.07742331 11.22322645 11.22322645 +N 14.24845158 10.1051504 10.1051504 +C 13.17291641 10.66877895 10.66877895 +H 10.84088058 9.82281534 9.82281534 +H 10.16713953 11.27993575 11.27993575 +H 15.02910849 10.33678647 10.33678647 +""", +) + + +entry( + index = 473, + label = "CC(C#N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8553,0.0653877,-8.60602e-05,6.34175e-08,-1.89822e-11,-15666.5,37.1619], Tmin=(298.15,'K'), Tmax=(801.033,'K')), NASAPolynomial(coeffs=[4.71031,0.0276126,-1.53311e-05,4.55901e-09,-6.14667e-13,-16878.7,2.3398], Tmin=(801.033,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-131.027,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241312,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.33177516939808 [kcal/mol] +Sf298: 73.68806190877166 [cal/(mol-K)] +O 12.2005401 12.84151585 12.84151585 +N 13.91214352 9.92981736 9.92981736 +C 11.89704942 11.62715863 11.62715863 +C 10.60972741 10.9573403 10.9573403 +C 13.03268155 10.68269903 10.68269903 +H 11.7797745 11.93096434 11.93096434 +H 9.78629178 11.6677874 11.6677874 +H 10.37889489 10.07735744 10.07735744 +H 10.72030517 10.64072314 10.64072314 +H 12.3834662 12.62505656 12.62505656 +""", +) + + +entry( + index = 474, + label = "CN=NN=NC", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29384,0.0781719,-0.000101191,7.45333e-08,-2.25193e-11,41942.1,41.1709], Tmin=(298.15,'K'), Tmax=(790.268,'K')), NASAPolynomial(coeffs=[5.20297,0.0351686,-1.9574e-05,5.68779e-09,-7.42135e-13,40599.1,2.17792], Tmin=(790.268,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(347.902,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00292925,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 86.79183477046783 [kcal/mol] +Sf298: 83.1065739982393 [cal/(mol-K)] +N 14.3887638 11.06383214 11.06383214 +N 11.28017911 10.51669595 10.51669595 +N 13.48395444 10.72915266 10.72915266 +N 12.40715695 10.00387159 10.00387159 +C 15.54843331 11.64533694 11.64533694 +C 11.08299234 11.89742094 11.89742094 +H 15.41724925 11.69647417 11.69647417 +H 15.71590709 12.64047226 12.64047226 +H 16.41817441 11.03500449 11.03500449 +H 10.01507787 12.04245793 12.04245793 +H 11.632359 12.06863547 12.06863547 +H 11.44296252 12.6046328 12.6046328 +""", +) + + +entry( + index = 475, + label = "C=CCC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.00898,0.0762013,-9.01942e-05,6.00394e-08,-1.65024e-11,-7358.67,43.23], Tmin=(298.15,'K'), Tmax=(852.534,'K')), NASAPolynomial(coeffs=[4.19312,0.0377173,-2.24819e-05,7.08872e-09,-9.74727e-13,-8757.16,4.96837], Tmin=(852.534,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.6959,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292935,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.63482621558135 [kcal/mol] +Sf298: 78.67509494098697 [cal/(mol-K)] +O 15.85961604 12.68355047 12.68355047 +C 12.69473979 11.14724221 11.14724221 +C 11.52151937 11.88717269 11.88717269 +C 14.0044749 11.51162677 11.51162677 +C 10.63975797 12.60164055 12.60164055 +C 14.98450451 12.13638009 12.13638009 +H 12.76400371 11.33709691 11.33709691 +H 12.53902334 10.06685068 10.06685068 +H 11.41316253 11.80858729 11.80858729 +H 14.14454142 11.29508889 11.29508889 +H 10.71892119 12.70700594 12.70700594 +H 9.81130344 13.10594323 13.10594323 +""", +) + + +entry( + index = 476, + label = "C=CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34315,0.0684023,-8.64749e-05,6.00266e-08,-1.69889e-11,5028.47,39.7707], Tmin=(298.15,'K'), Tmax=(835.489,'K')), NASAPolynomial(coeffs=[4.5163,0.030774,-1.89182e-05,6.12031e-09,-8.58663e-13,3715.18,3.2661], Tmin=(835.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.6888,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.751814345256989 [kcal/mol] +Sf298: 75.04621762656151 [cal/(mol-K)] +O 16.43503049 10.12697804 10.12697804 +C 12.19900571 10.56621765 10.56621765 +C 13.13201651 11.23781662 11.23781662 +C 10.86422132 10.67007842 10.67007842 +C 14.47336935 11.13019059 11.13019059 +C 15.4277145 10.54610236 10.54610236 +H 12.62502567 9.95285363 9.95285363 +H 12.68341606 11.86980668 11.86980668 +H 10.42229141 11.28133072 11.28133072 +H 10.1807659 10.15388609 10.15388609 +""", +) + + +entry( + index = 477, + label = "O=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.50263,0.0639105,-0.00010903,9.27759e-08,-3.05505e-11,-25755.1,32.0026], Tmin=(298.15,'K'), Tmax=(748.604,'K')), NASAPolynomial(coeffs=[7.98678,0.0132104,-7.4492e-06,2.32187e-09,-3.45543e-13,-27176,-11.0315], Tmin=(748.604,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.765,'kJ/mol'), Cp0=(0.000344724,'J/(mol*K)'), CpInf=(0.00163693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.00760315210835 [kcal/mol] +Sf298: 76.31737155635048 [cal/(mol-K)] +O 11.74881458 10.39611629 10.39611629 +O 10.79010325 10.22640136 10.22640136 +O 14.93324905 10.3296118 10.3296118 +C 12.68715753 11.28719443 11.28719443 +C 13.88846602 10.79343214 10.79343214 +H 12.51404036 12.36039306 12.36039306 +H 9.95447286 10.07593822 10.07593822 +""", +) + + +entry( + index = 478, + label = "CCOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.6972,0.0902593,-8.07527e-05,4.33232e-08,-1.02366e-11,-32823.2,51.2196], Tmin=(298.15,'K'), Tmax=(932.243,'K')), NASAPolynomial(coeffs=[1.12468,0.0609901,-3.36605e-05,9.64837e-09,-1.20649e-12,-34095.2,18.7863], Tmin=(932.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.621,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00448079,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.89155567440524 [kcal/mol] +Sf298: 84.32870310649031 [cal/(mol-K)] +O 12.85104542 11.8826062 11.8826062 +C 11.92547847 11.93357275 11.93357275 +C 14.05120858 12.64954741 12.64954741 +C 11.15215825 10.62013007 10.62013007 +C 11.00856316 13.15206316 13.15206316 +C 15.16025105 11.84344408 11.84344408 +H 12.4920413 12.00546403 12.00546403 +H 13.84642922 13.56894135 13.56894135 +H 14.35844408 12.94618441 12.94618441 +H 16.06509928 12.45102216 12.45102216 +H 15.39725994 10.95729707 10.95729707 +H 14.86964411 11.51972919 11.51972919 +H 10.62079868 10.50317557 10.50317557 +H 10.42129824 10.59741951 10.59741951 +H 11.83246236 9.77485783 9.77485783 +H 11.58049256 14.0817092 14.0817092 +H 10.42501198 13.08420119 13.08420119 +H 10.31811846 13.20717986 13.20717986 +""", +) + + +entry( + index = 479, + label = "C=C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.47813,0.0823906,-9.14217e-05,5.88137e-08,-1.58974e-11,-3415.82,45.4854], Tmin=(298.15,'K'), Tmax=(858.422,'K')), NASAPolynomial(coeffs=[3.59033,0.0447916,-2.57173e-05,7.78314e-09,-1.03473e-12,-4800.96,7.79204], Tmin=(858.422,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.177,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0034471,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.557023533186878 [kcal/mol] +Sf298: 81.38344678916394 [cal/(mol-K)] +O 12.69473591 11.23136714 11.23136714 +C 11.32319864 11.03969224 11.03969224 +C 10.81819911 12.16968667 12.16968667 +C 13.64217754 10.93953585 10.93953585 +C 16.16814804 11.59987015 11.59987015 +C 14.89799329 11.30742143 11.30742143 +H 11.22870413 10.06860304 10.06860304 +H 10.76240845 10.99564156 10.99564156 +H 10.92844524 13.13099173 13.13099173 +H 11.36792104 12.2113207 12.2113207 +H 9.76058291 12.01725404 12.01725404 +H 13.29993152 10.34069339 10.34069339 +H 16.58440811 12.50516614 12.50516614 +H 16.86922891 10.94822856 10.94822856 +""", +) + + +entry( + index = 480, + label = "ONOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56559,0.0610257,-8.65668e-05,6.4734e-08,-1.92771e-11,-39072.7,36.3462], Tmin=(298.15,'K'), Tmax=(808.55,'K')), NASAPolynomial(coeffs=[5.39036,0.021666,-1.35465e-05,4.52621e-09,-6.60791e-13,-40359.2,-0.34573], Tmin=(808.55,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.484,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.06194762861273 [kcal/mol] +Sf298: 72.74124699334523 [cal/(mol-K)] +O 12.72037609 10.32689227 10.32689227 +O 10.58953905 11.05746532 11.05746532 +O 13.04955608 12.58139053 12.58139053 +N 11.28619826 10.69077978 10.69077978 +C 13.45232382 11.44213944 11.44213944 +H 10.96884812 9.72481467 9.72481467 +H 14.48949151 11.12403478 11.12403478 +H 10.70813208 12.02262721 12.02262721 +""", +) + + +entry( + index = 481, + label = "O=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.421543,0.0420727,-7.51523e-05,6.86701e-08,-2.43972e-11,-8147,26.3352], Tmin=(298.15,'K'), Tmax=(696.698,'K')), NASAPolynomial(coeffs=[5.30511,0.00919517,-4.3693e-06,9.4087e-10,-9.45216e-14,-8944.98,0.776793], Tmin=(696.698,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.0669,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112068,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.798219173875564 [kcal/mol] +Sf298: 66.9529385371958 [cal/(mol-K)] +O 10.32078936 11.99928105 11.99928105 +O 12.9601998 10.87742531 10.87742531 +N 12.11994191 10.51789789 10.51789789 +C 10.68395976 10.8607217 10.8607217 +H 10.03240461 9.96716318 9.96716318 +""", +) + + +entry( + index = 482, + label = "[O-]N=[NH+]CCO", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.11527,0.0781176,-9.38443e-05,6.26903e-08,-1.72063e-11,-21181.6,44.7765], Tmin=(298.15,'K'), Tmax=(854.916,'K')), NASAPolynomial(coeffs=[4.53565,0.0376478,-2.2849e-05,7.33654e-09,-1.02189e-12,-22661,4.39557], Tmin=(854.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.667,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00292986,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.05201055839994 [kcal/mol] +Sf298: 81.40135355250803 [cal/(mol-K)] +O 10.00842704 12.33080993 12.33080993 +O 14.84034041 12.27888441 12.27888441 +N 12.8282768 11.52659489 11.52659489 +N 14.10103964 11.57688203 11.57688203 +C 11.83159078 10.79501162 10.79501162 +C 10.69198571 11.700076 11.700076 +H 11.42779811 9.97770815 9.97770815 +H 12.34770297 10.35586849 10.35586849 +H 11.09324332 12.51508757 12.51508757 +H 9.9987987 11.11726944 11.11726944 +H 12.57272904 12.09296865 12.09296865 +H 9.41037143 11.68872481 11.68872481 +""", +) + + +entry( + index = 483, + label = "[O-]N=[NH+]C(=C)C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21939,0.0789166,-9.50869e-05,6.33297e-08,-1.72771e-11,6235.89,43.4215], Tmin=(298.15,'K'), Tmax=(860.817,'K')), NASAPolynomial(coeffs=[4.68976,0.037515,-2.29378e-05,7.44905e-09,-1.04696e-12,4702.18,1.77595], Tmin=(860.817,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(50.2249,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.421769102287941 [kcal/mol] +Sf298: 77.90441484106526 [cal/(mol-K)] +O 13.36975597 10.20749111 10.20749111 +N 13.00698777 10.67860108 10.67860108 +N 13.73256688 10.03342984 10.03342984 +C 10.98137255 11.49408283 11.49408283 +C 11.8851512 11.54735581 11.54735581 +C 11.65493071 12.33469563 12.33469563 +H 10.08483461 12.07782776 12.07782776 +H 11.46930027 11.894443 11.894443 +H 10.69306799 10.46788183 10.46788183 +H 13.44444002 10.54204009 10.54204009 +H 10.78400276 12.97362144 12.97362144 +H 12.31636735 12.35680072 12.35680072 +""", +) + + +entry( + index = 484, + label = "O=CC#N", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.44849,0.0398408,-7.06773e-05,6.51124e-08,-2.33546e-11,-3750.35,26.0994], Tmin=(298.15,'K'), Tmax=(691.272,'K')), NASAPolynomial(coeffs=[4.87592,0.00903341,-3.83198e-06,6.50414e-10,-4.32117e-14,-4486.52,2.37782], Tmin=(691.272,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.5911,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112013,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.208562088590983 [kcal/mol] +Sf298: 65.19437234072522 [cal/(mol-K)] +O 9.98413425 10.1899826 10.1899826 +N 13.25804348 10.01817903 10.01817903 +C 10.66211769 10.44618811 10.44618811 +C 12.11253872 10.21710121 10.21710121 +H 10.24905238 10.86419293 10.86419293 +""", +) + + +entry( + index = 485, + label = "CC(=C)NO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13563,0.0741862,-8.62406e-05,5.62452e-08,-1.51016e-11,-2524.33,42.6365], Tmin=(298.15,'K'), Tmax=(872.242,'K')), NASAPolynomial(coeffs=[4.04632,0.0366638,-2.17112e-05,6.92322e-09,-9.64624e-13,-3951.62,4.28199], Tmin=(872.242,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.6723,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.2250394359243764 [kcal/mol] +Sf298: 75.15636603507976 [cal/(mol-K)] +O 13.84507353 10.65781263 10.65781263 +N 12.98193529 11.67000041 11.67000041 +C 11.01123442 10.85139472 10.85139472 +C 11.8722782 12.00983637 12.00983637 +C 11.57505069 13.29784995 13.29784995 +H 10.10787795 11.20769619 11.20769619 +H 11.54200723 10.1894628 10.1894628 +H 10.73650277 10.25136109 10.25136109 +H 13.56790935 12.47745674 12.47745674 +H 12.2319528 14.10390977 14.10390977 +H 10.63549729 13.57382899 13.57382899 +H 14.10897683 11.00129991 11.00129991 +""", +) + + +entry( + index = 486, + label = "[O-]N=[NH+]NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59942,0.0656332,-9.83556e-05,7.56516e-08,-2.28762e-11,6560.23,36.4221], Tmin=(298.15,'K'), Tmax=(802.499,'K')), NASAPolynomial(coeffs=[6.61665,0.0196964,-1.24925e-05,4.32183e-09,-6.55106e-13,5081.05,-6.0123], Tmin=(802.499,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(54.0336,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189624,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.839296038180898 [kcal/mol] +Sf298: 74.37467725890001 [cal/(mol-K)] +O 13.09195527 10.57590056 10.57590056 +O 10.35114728 10.30942968 10.30942968 +N 12.60605533 11.52845306 11.52845306 +N 11.31073835 11.90516503 11.90516503 +N 10.16378767 11.28252196 11.28252196 +H 12.47432795 10.8955797 10.8955797 +H 11.18152676 12.70260329 12.70260329 +H 13.85943231 11.05238709 11.05238709 +""", +) + + +entry( + index = 487, + label = "C=C(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76735,0.072795,-9.10057e-05,6.25056e-08,-1.7433e-11,-39548.4,41.3593], Tmin=(298.15,'K'), Tmax=(849.731,'K')), NASAPolynomial(coeffs=[4.85886,0.0321928,-1.934e-05,6.28573e-09,-8.94385e-13,-41014.5,1.14652], Tmin=(849.731,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-330.201,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267097,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.765288574525 [kcal/mol] +Sf298: 75.64394905107775 [cal/(mol-K)] +O 13.67818933 10.72324133 10.72324133 +O 11.13159169 13.24473176 13.24473176 +C 13.16235095 12.0433494 12.0433494 +C 11.68498542 12.00176985 12.00176985 +C 10.91746605 10.91245429 10.91245429 +H 13.31939586 12.64613205 12.64613205 +H 13.6765292 12.553916 12.553916 +H 11.34739491 9.95011476 9.95011476 +H 9.86231971 10.98177345 10.98177345 +H 14.59495949 10.79572901 10.79572901 +H 11.82669364 13.91343104 13.91343104 +""", +) + + +entry( + index = 488, + label = "CNCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.60098,0.0721818,-6.72171e-05,3.68712e-08,-8.75427e-12,6344.85,45.9037], Tmin=(298.15,'K'), Tmax=(938.838,'K')), NASAPolynomial(coeffs=[1.42397,0.0465075,-2.61895e-05,7.73245e-09,-9.93633e-13,5213.76,17.2181], Tmin=(938.838,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(50.5459,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.210906126000975 [kcal/mol] +Sf298: 76.55725511663377 [cal/(mol-K)] +N 14.06708369 12.06200867 12.06200867 +C 12.71152593 12.22962406 12.22962406 +C 14.39766451 10.68791409 10.68791409 +C 11.58093682 11.85336699 11.85336699 +C 10.68650681 10.89166517 10.89166517 +H 12.64542192 11.6348494 11.6348494 +H 12.61388936 13.28182463 13.28182463 +H 15.42577197 10.66055219 10.66055219 +H 14.33830647 10.0490293 10.0490293 +H 13.74167199 10.25330238 10.25330238 +H 14.19069373 12.68308359 12.68308359 +H 11.5311812 12.41340581 12.41340581 +H 10.70908543 10.31104434 10.31104434 +H 9.89816701 10.65768887 10.65768887 +""", +) + + +entry( + index = 489, + label = "CCCN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97165,0.0838101,-8.04938e-05,4.63887e-08,-1.1653e-11,10777.7,49.0437], Tmin=(298.15,'K'), Tmax=(893.377,'K')), NASAPolynomial(coeffs=[1.74828,0.0537191,-2.99649e-05,8.67842e-09,-1.09915e-12,9577.1,17.3823], Tmin=(893.377,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.3989,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00396403,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.628177102906996 [kcal/mol] +Sf298: 84.47077774357228 [cal/(mol-K)] +N 12.25419225 10.94431556 10.94431556 +N 11.82962368 11.51662404 11.51662404 +C 14.59382065 11.66285923 11.66285923 +C 13.7151206 11.07960906 11.07960906 +C 14.73849281 10.75211723 10.75211723 +C 10.37688315 11.36795365 11.36795365 +H 14.20028804 12.63569649 12.63569649 +H 15.58182831 11.84496158 11.84496158 +H 14.04692226 10.07202649 10.07202649 +H 13.79406666 11.67589917 11.67589917 +H 15.10967653 9.76421833 9.76421833 +H 13.78400478 10.62132246 10.62132246 +H 15.44599979 11.17503975 11.17503975 +H 9.94072151 12.36956192 12.36956192 +H 10.20342714 10.91121929 10.91121929 +H 9.92427117 10.76757585 10.76757585 +""", +) + + +entry( + index = 490, + label = "[O-]N=[NH+]C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76489,0.0699949,-0.000105419,8.0473e-08,-2.41426e-11,-45522.2,38.0386], Tmin=(298.15,'K'), Tmax=(806.418,'K')), NASAPolynomial(coeffs=[7.11605,0.0209854,-1.42612e-05,5.11617e-09,-7.81963e-13,-47115.9,-7.50568], Tmin=(806.418,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-379.032,'kJ/mol'), Cp0=(0.000344922,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.478483262402 [kcal/mol] +Sf298: 77.7528717699658 [cal/(mol-K)] +O 13.55785858 11.02599291 11.02599291 +O 12.69995442 12.09428126 12.09428126 +O 9.89746274 11.71748905 11.71748905 +N 11.34608647 10.91655071 10.91655071 +N 10.02168161 11.0698849 11.0698849 +C 12.55137629 11.42228997 11.42228997 +H 11.3676813 10.37151145 10.37151145 +H 14.38068593 11.39430836 11.39430836 +""", +) + + +entry( + index = 491, + label = "[O-]N=[NH+]OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88859,0.0786656,-9.67563e-05,6.65762e-08,-1.8819e-11,-4105.36,43.4574], Tmin=(298.15,'K'), Tmax=(834.465,'K')), NASAPolynomial(coeffs=[4.77299,0.0371465,-2.21235e-05,6.95106e-09,-9.5578e-13,-5550.92,3.23766], Tmin=(834.465,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.4664,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00293057,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.972678524471049 [kcal/mol] +Sf298: 81.47560522293229 [cal/(mol-K)] +O 12.257985 10.58203193 10.58203193 +O 15.05707393 11.92781076 11.92781076 +N 13.25193934 10.83210078 10.83210078 +N 13.987217 11.96304685 11.96304685 +C 10.92430278 10.79803513 10.79803513 +C 10.57280272 12.26774743 12.26774743 +H 10.27768864 10.29064131 10.29064131 +H 10.8700374 10.27387051 10.27387051 +H 10.64477882 12.77290191 12.77290191 +H 9.54608476 12.35817932 12.35817932 +H 11.2312761 12.77195807 12.77195807 +H 13.75458625 9.992809 9.992809 +""", +) + + +entry( + index = 492, + label = "C=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9515,0.0763395,-9.05026e-05,6.05042e-08,-1.67321e-11,-2489.37,43.1268], Tmin=(298.15,'K'), Tmax=(846.97,'K')), NASAPolynomial(coeffs=[4.16323,0.0380203,-2.26463e-05,7.09928e-09,-9.70394e-13,-3864.11,5.32481], Tmin=(846.97,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.1556,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.9160811827245872 [kcal/mol] +Sf298: 79.18258841276923 [cal/(mol-K)] +O 10.17140949 13.01617895 13.01617895 +C 11.47390388 10.97967439 10.97967439 +C 12.75486138 10.77450708 10.77450708 +C 10.5953735 12.02351979 12.02351979 +C 15.10271371 11.58831909 11.58831909 +C 13.93239633 11.17811157 11.17811157 +H 11.67319752 11.29307883 11.29307883 +H 10.90884838 10.03793387 10.03793387 +H 12.66895153 10.28686388 10.28686388 +H 10.36300736 11.82833206 11.82833206 +H 15.75927523 10.9500594 10.9500594 +H 15.46716576 12.58181499 12.58181499 +""", +) + + +entry( + index = 493, + label = "ON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.48152,0.0353494,-5.04015e-05,3.79796e-08,-1.13744e-11,3186.37,29.7633], Tmin=(298.15,'K'), Tmax=(806.348,'K')), NASAPolynomial(coeffs=[3.17519,0.0122482,-7.42585e-06,2.44702e-09,-3.57398e-13,2435.41,8.29993], Tmin=(806.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.1415,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.828384356539996 [kcal/mol] +Sf298: 59.48070422689151 [cal/(mol-K)] +O 10.50508597 10.88580993 10.88580993 +N 11.87320522 11.06253836 11.06253836 +N 12.49748066 10.0048217 10.0048217 +H 10.37446639 9.93742367 9.93742367 +H 13.48860977 10.24120681 10.24120681 +""", +) + + +entry( + index = 494, + label = "O=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35421,0.0789904,-0.000115144,8.54644e-08,-2.50683e-11,-92157.6,40.5093], Tmin=(298.15,'K'), Tmax=(819.406,'K')), NASAPolynomial(coeffs=[7.49848,0.0260119,-1.81615e-05,6.55953e-09,-9.94451e-13,-93936.1,-9.68707], Tmin=(819.406,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-767.06,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.0021541,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -179.85961673110353 [kcal/mol] +Sf298: 80.54341107614262 [cal/(mol-K)] +O 12.80902662 11.0093419 11.0093419 +O 14.08829097 10.33729079 10.33729079 +O 10.8103651 11.39352776 11.39352776 +O 12.22283802 10.21487684 10.21487684 +O 14.71932469 12.22130398 12.22130398 +C 11.96870699 10.79895529 10.79895529 +C 14.93593423 11.13610094 11.13610094 +H 15.85975619 10.54257452 10.54257452 +H 10.20347499 11.28299231 11.28299231 +""", +) + + +entry( + index = 495, + label = "CCC(=O)NN=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12577,0.0882702,-0.000112314,7.94114e-08,-2.29447e-11,-23109.9,45.2218], Tmin=(298.15,'K'), Tmax=(820.947,'K')), NASAPolynomial(coeffs=[5.832,0.0397518,-2.36634e-05,7.42085e-09,-1.0217e-12,-24744.8,-0.854025], Tmin=(820.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.426,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00318874,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.25780623532429 [kcal/mol] +Sf298: 86.82057313451378 [cal/(mol-K)] +O 13.33905217 12.74728837 12.74728837 +O 16.03181938 11.84986103 11.84986103 +N 14.23208844 10.93339986 10.93339986 +N 15.6301839 10.95428171 10.95428171 +C 11.85992687 11.46882188 11.46882188 +C 10.68751643 12.33461529 12.33461529 +C 13.1824884 11.81827868 11.81827868 +H 11.64880456 10.40741064 10.40741064 +H 12.01564461 11.56917904 11.56917904 +H 9.78782455 12.05845712 12.05845712 +H 10.88835726 13.39157977 13.39157977 +H 10.49198828 12.2026568 12.2026568 +H 14.02109454 10.16316349 10.16316349 +""", +) + + +entry( + index = 496, + label = "CCC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.10476,0.100243,-9.539e-05,5.40383e-08,-1.33043e-11,-35732.7,53.7755], Tmin=(298.15,'K'), Tmax=(909.296,'K')), NASAPolynomial(coeffs=[2.06514,0.0642982,-3.6085e-05,1.05511e-08,-1.34617e-12,-37218.2,15.1385], Tmin=(909.296,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-299.892,'kJ/mol'), Cp0=(0.000344763,'J/(mol*K)'), CpInf=(0.00473889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.25117207735764 [kcal/mol] +Sf298: 89.59021798166661 [cal/(mol-K)] +O 12.53489611 12.44706128 12.44706128 +C 11.55824926 11.24313628 11.24313628 +C 13.95876841 12.26347877 12.26347877 +C 10.6942917 10.44514113 10.44514113 +C 10.71249898 12.24434372 12.24434372 +C 14.98612375 11.16582166 11.16582166 +C 12.66729939 12.02899246 12.02899246 +H 12.03938736 10.55677143 10.55677143 +H 14.35613809 13.23947049 13.23947049 +H 13.76618018 12.26506699 12.26506699 +H 10.21255691 11.10849456 11.10849456 +H 9.91981091 9.89631258 9.89631258 +H 11.29481392 9.72601979 9.72601979 +H 10.20839547 12.94940798 12.94940798 +H 9.95231139 11.7094478 11.7094478 +H 11.32402193 12.81609698 12.81609698 +H 15.91629716 11.33255008 11.33255008 +H 14.61355922 10.17409878 10.17409878 +H 15.20726843 11.16876349 11.16876349 +""", +) + + +entry( + index = 497, + label = "C=C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84736,0.0844268,-9.35155e-05,5.87888e-08,-1.53996e-11,-7431.53,46.492], Tmin=(298.15,'K'), Tmax=(883.887,'K')), NASAPolynomial(coeffs=[3.85029,0.0450653,-2.6716e-05,8.40485e-09,-1.14867e-12,-8969.05,5.60453], Tmin=(883.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.8449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344685,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.612393248995716 [kcal/mol] +Sf298: 80.22604630507259 [cal/(mol-K)] +O 10.42031635 13.09679177 13.09679177 +C 10.82065959 10.92024537 10.92024537 +C 10.60480503 11.68521941 11.68521941 +C 12.13498172 11.17609111 11.17609111 +C 13.92806907 12.96408864 12.96408864 +C 13.03513467 12.0670432 12.0670432 +H 10.74672713 9.84623201 9.84623201 +H 9.99625716 11.15349113 11.15349113 +H 11.43507444 11.49093043 11.49093043 +H 9.68440545 11.33844127 11.33844127 +H 12.32704085 10.55962794 10.55962794 +H 13.90046524 13.97035061 13.97035061 +H 14.73422371 12.73874379 12.73874379 +H 11.27184791 13.47633769 13.47633769 +""", +) + + +entry( + index = 498, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.903291,0.0431539,-3.73345e-05,1.97904e-08,-4.88338e-12,-6853.21,2.09425], Tmin=(298.15,'K'), Tmax=(799.364,'K')), NASAPolynomial(coeffs=[0.69498,0.0351563,-2.23273e-05,7.27468e-09,-9.69183e-13,-7108.73,-5.2586], Tmin=(799.364,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.8012,'kJ/mol'), Cp0=(1.51737e-06,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.927413282798915 [kcal/mol] +Sf298: 16.523991650583916 [cal/(mol-K)] +45 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02933326 1.64442601 12.64935456 +Pt 2.8124822 1.62375084 12.5618963 +Pt 5.68380488 1.64281348 12.6114967 +Pt 1.42870128 4.08103567 12.57556222 +Pt 4.2645461 4.10085833 12.61155038 +Pt 7.06781563 4.08062518 12.62683981 +Pt 2.83633075 6.541444 12.59971219 +Pt 5.65630478 6.50808503 12.64946013 +Pt 8.49550561 6.55259368 12.57553161 +Pt 0.00250607 0.00149091 14.94911645 +Pt 2.82218861 -0.00581372 14.92147023 +Pt 5.67932552 0.01506566 14.91910555 +Pt 1.40597836 2.44715022 14.92159356 +Pt 4.1920328 2.42015159 14.83374611 +Pt 7.070342 2.50263356 15.16760073 +Pt 2.85295596 4.91060548 14.91923784 +Pt 5.70246107 4.87199357 15.16759751 +Pt 8.55646534 4.94009769 14.83897815 +C 7.43751443 4.29253566 17.65342044 +C 5.29786692 3.06090396 17.63984823 +C 6.37091887 3.67835858 16.75934071 +H 6.97517585 5.03746482 18.31301579 +H 8.25715183 4.78773712 17.12028301 +H 7.87931411 3.50965438 18.28261006 +H 5.75260057 2.31160217 18.29971159 +H 4.48280655 2.56772214 17.09592745 +H 4.84860609 3.83979378 18.26811899 +""", +) + + +entry( + index = 499, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47277,0.0630321,-7.13877e-05,4.6694e-08,-1.26942e-11,-56.7656,38.7349], Tmin=(298.15,'K'), Tmax=(861.895,'K')), NASAPolynomial(coeffs=[3.12317,0.0324207,-1.81127e-05,5.48612e-09,-7.41474e-13,-1193.76,7.89363], Tmin=(861.895,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.8676,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267116,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.3120566816465793 [kcal/mol] +Sf298: 69.45466207151259 [cal/(mol-K)] +N 11.20712536 11.1562366 11.1562366 +C 10.7145517 10.6430385 10.6430385 +C 11.73606031 11.02350112 11.02350112 +C 13.01949811 11.28167971 11.28167971 +H 10.26994444 9.66760348 9.66760348 +H 11.16903508 10.58660176 10.58660176 +H 9.90023911 11.37380739 11.37380739 +H 11.88992662 11.19501082 11.19501082 +H 10.44912555 10.52637788 10.52637788 +H 13.74284541 11.55274428 11.55274428 +H 13.36157604 11.2471284 11.2471284 +""", +) + + +entry( + index = 500, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.16877,0.0152705,-1.1198e-05,4.4614e-09,-6.66628e-13,-3287.48,7.68154], Tmin=(298.15,'K'), Tmax=(892.453,'K')), NASAPolynomial(coeffs=[0.923181,0.0112824,-6.01763e-06,1.72919e-09,-2.19913e-13,-3518.47,2.33561], Tmin=(892.453,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.9926,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.464878292373492 [kcal/mol] +Sf298: 21.484672525282466 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00920278 1.62947652 12.58667561 +Pt 2.82324169 1.6273481 12.58700622 +Pt 5.65527998 1.62903481 12.59120305 +Pt 1.40535145 4.08149277 12.58647637 +Pt 4.2536093 4.08940365 12.62345543 +Pt 7.05166342 4.08990243 12.62682406 +Pt 2.82316403 6.53177802 12.59038835 +Pt 5.65383233 6.51376209 12.62453559 +Pt 8.48397907 6.53162318 12.59184175 +Pt -0.0198018 -0.00483374 14.90530261 +Pt 2.81190723 -0.00898653 14.9109268 +Pt 5.64360229 -0.01241732 14.91163861 +Pt 1.39760212 2.43990665 14.91521265 +Pt 4.22512898 2.43634739 14.90525779 +Pt 7.063273 2.43938169 14.91157892 +Pt 2.80758372 4.88946607 14.90633711 +Pt 5.63977513 4.89360577 15.14000495 +Pt 8.47778842 4.88888902 14.91016783 +C 5.57841714 4.89957524 17.22601826 +H 6.57308422 4.64012379 17.58552034 +H 4.8412756 4.16146876 17.53921335 +H 5.29078545 5.90033812 17.54670667 + + The two lowest frequencies, 0.0 and 71.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 501, + label = "COCON=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00224,0.0733279,-9.6326e-05,7.14179e-08,-2.16714e-11,-38008.5,40.0917], Tmin=(298.15,'K'), Tmax=(787.267,'K')), NASAPolynomial(coeffs=[5.04962,0.0324178,-1.83796e-05,5.41251e-09,-7.11275e-13,-39276.3,3.17192], Tmin=(787.267,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-316.718,'kJ/mol'), Cp0=(0.000344809,'J/(mol*K)'), CpInf=(0.00267029,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.26751954796266 [kcal/mol] +Sf298: 81.77256364884823 [cal/(mol-K)] +O 11.66286879 11.63404247 11.63404247 +O 13.12173953 11.49528136 11.49528136 +O 14.91899403 10.22541015 10.22541015 +N 14.43161539 10.9792035 10.9792035 +C 12.50463005 12.34071583 12.34071583 +C 10.47464623 11.11600354 11.11600354 +H 11.95904853 13.0919221 13.0919221 +H 13.27854693 12.79619315 12.79619315 +H 9.86611268 10.70629387 10.70629387 +H 10.71575603 10.327743 10.327743 +H 9.92233596 11.91495215 11.91495215 +""", +) + + +entry( + index = 502, + label = "CC=CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87911,0.0732887,-8.62599e-05,5.76858e-08,-1.59309e-11,-1077.65,43.011], Tmin=(298.15,'K'), Tmax=(851.229,'K')), NASAPolynomial(coeffs=[4.02368,0.0361536,-2.08233e-05,6.43824e-09,-8.80153e-13,-2423.09,6.1574], Tmin=(851.229,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.4348,'kJ/mol'), Cp0=(0.000345246,'J/(mol*K)'), CpInf=(0.00292973,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.7270603712338161 [kcal/mol] +Sf298: 78.29347960078503 [cal/(mol-K)] +O 15.30086819 12.35716069 12.35716069 +N 13.91169448 12.32012816 12.32012816 +C 10.96203771 12.1750852 12.1750852 +C 11.9524356 11.04126511 11.04126511 +C 13.25642543 11.14586144 11.14586144 +H 11.10011773 12.88244346 12.88244346 +H 11.03055972 12.74315747 12.74315747 +H 9.94158773 11.79772403 11.79772403 +H 11.57993904 10.04294612 10.04294612 +H 13.89342008 10.27080901 10.27080901 +H 13.47553843 13.17275867 13.17275867 +H 15.31517154 12.2162551 12.2162551 +""", +) + + +entry( + index = 503, + label = "O=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85617,0.0725353,-9.23721e-05,6.25466e-08,-1.7071e-11,-99728.4,42.6571], Tmin=(298.15,'K'), Tmax=(865.28,'K')), NASAPolynomial(coeffs=[5.13685,0.030962,-2.03021e-05,7.01861e-09,-1.0274e-12,-101285,0.572417], Tmin=(865.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-830.652,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -195.4543728700752 [kcal/mol] +Sf298: 76.94516578501927 [cal/(mol-K)] +O 12.03489951 10.52030431 10.52030431 +O 10.12743816 11.94870924 11.94870924 +O 14.16663575 11.01940214 11.01940214 +O 12.75022416 12.25160669 12.25160669 +C 10.66956147 10.74095068 10.74095068 +C 12.95358696 11.34855001 11.34855001 +H 10.71591395 10.64465914 10.64465914 +H 10.09871833 9.93836727 9.93836727 +H 10.53847108 12.6501471 12.6501471 +H 14.80117353 11.64026021 11.64026021 +""", +) + + +entry( + index = 504, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51436,0.0634187,-8.40713e-05,6.3911e-08,-1.98568e-11,29940.2,35.7189], Tmin=(298.15,'K'), Tmax=(774.313,'K')), NASAPolynomial(coeffs=[4.4462,0.0274614,-1.44148e-05,3.93831e-09,-4.93645e-13,28862.3,3.91856], Tmin=(774.313,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(248.404,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241291,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.36232356370472 [kcal/mol] +Sf298: 73.69518511392509 [cal/(mol-K)] +N 11.93790184 10.241949 10.241949 +C 10.90052059 10.85221523 10.85221523 +C 15.67964144 10.95134605 10.95134605 +C 14.38752212 10.71661799 10.71661799 +C 13.13737046 10.49908933 10.49908933 +H 11.3036825 11.50378927 11.50378927 +H 10.23229129 11.42703165 11.42703165 +H 10.30871962 10.05471618 10.05471618 +H 16.07092067 11.62346824 11.62346824 +H 16.41260311 10.48569717 10.48569717 +""", +) + + +entry( + index = 505, + label = "COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39182,0.0743943,-0.000100628,7.26985e-08,-2.10953e-11,-69870.3,40.5009], Tmin=(298.15,'K'), Tmax=(823.297,'K')), NASAPolynomial(coeffs=[5.89245,0.0292871,-1.8447e-05,6.15275e-09,-8.88542e-13,-71399,-2.48523], Tmin=(823.297,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-581.924,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -135.78984364899787 [kcal/mol] +Sf298: 78.45186976039467 [cal/(mol-K)] +O 11.93940468 11.95012339 11.95012339 +O 13.14977784 12.10063417 12.10063417 +O 15.17928139 11.43745904 11.43745904 +O 13.9219955 10.20675055 10.20675055 +C 10.98556285 11.21460313 11.21460313 +C 14.06561708 11.13293316 11.13293316 +H 10.77114207 11.72278368 11.72278368 +H 10.09817938 11.22044465 11.22044465 +H 11.31740875 10.18742205 10.18742205 +H 15.83022552 10.75048838 10.75048838 +""", +) + + +entry( + index = 506, + label = "C=C(O)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62356,0.0709888,-8.76585e-05,6.02481e-08,-1.69097e-11,-39096.3,40.3562], Tmin=(298.15,'K'), Tmax=(843.319,'K')), NASAPolynomial(coeffs=[4.50481,0.0324387,-1.90971e-05,6.05426e-09,-8.4577e-13,-40467.4,2.52577], Tmin=(843.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.365,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267142,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.89076832889448 [kcal/mol] +Sf298: 74.4665760874261 [cal/(mol-K)] +O 13.12213621 10.99514823 10.99514823 +O 12.28708017 12.9963516 12.9963516 +C 14.41705328 11.47468239 11.47468239 +C 12.02027575 11.67446532 11.67446532 +C 10.81288919 11.09261799 11.09261799 +H 14.67069883 12.41408512 12.41408512 +H 14.44699316 11.60620812 11.60620812 +H 15.11375157 10.69525148 10.69525148 +H 9.92561184 11.66864881 11.66864881 +H 10.71613537 10.03794087 10.03794087 +H 11.4777642 13.40581777 13.40581777 +""", +) + + +entry( + index = 507, + label = "OCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56055,0.0724562,-7.31104e-05,4.22313e-08,-1.03025e-11,-49613.5,45.4657], Tmin=(298.15,'K'), Tmax=(930.489,'K')), NASAPolynomial(coeffs=[2.38242,0.04261,-2.49972e-05,7.76001e-09,-1.04101e-12,-50905.6,12.4699], Tmin=(930.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-414.663,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.02558937520052 [kcal/mol] +Sf298: 75.8748544658141 [cal/(mol-K)] +O 12.91686552 13.12037649 13.12037649 +O 10.318217 12.21784741 12.21784741 +C 11.97624775 10.82364875 10.82364875 +C 12.85424308 11.92637442 11.92637442 +C 10.51164887 11.22950216 11.22950216 +H 12.01801786 9.96172946 9.96172946 +H 12.38902028 10.4935811 10.4935811 +H 13.86712999 11.55187322 11.55187322 +H 12.44114373 12.26694379 12.26694379 +H 10.100873 11.57961674 11.57961674 +H 9.92277381 10.36463328 10.36463328 +H 13.41496025 12.90951378 12.90951378 +H 10.92781279 12.94497779 12.94497779 +""", +) + + +entry( + index = 508, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.271798,0.0254943,-6.30235e-05,7.01205e-08,-2.8532e-11,-28475.5,16.4968], Tmin=(298.15,'K'), Tmax=(629.692,'K')), NASAPolynomial(coeffs=[4.8347,-0.00349098,6.02352e-06,-2.98154e-09,4.91281e-13,-29050.2,-3.40603], Tmin=(629.692,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.958,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603225,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.032994410398025 [kcal/mol] +Sf298: 46.51360930995161 [cal/(mol-K)] +O 10.81218655 10.57714666 10.57714666 +H 10.04900846 9.98614344 9.98614344 +H 11.57575357 9.98715623 9.98715623 +""", +) + + +entry( + index = 509, + label = "C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30417,0.0698387,-6.84439e-05,3.92335e-08,-9.64172e-12,-19119.3,44.1201], Tmin=(298.15,'K'), Tmax=(917.319,'K')), NASAPolynomial(coeffs=[1.83898,0.0430518,-2.46429e-05,7.40151e-09,-9.66609e-13,-20246.3,15.013], Tmin=(917.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.958,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318816,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.43560283720463 [kcal/mol] +Sf298: 74.91527439591202 [cal/(mol-K)] +O 13.23446723 10.9881869 10.9881869 +C 14.35398996 11.83340606 11.83340606 +C 15.5391256 10.9411573 10.9411573 +C 12.10919011 11.643601 11.643601 +C 10.95948572 11.0095969 11.0095969 +H 14.08753009 12.45340481 12.45340481 +H 14.57316892 12.49839365 12.49839365 +H 16.40724567 11.55384519 11.55384519 +H 15.31989048 10.28579704 10.28579704 +H 15.79132135 10.32297083 10.32297083 +H 12.21664554 12.71787094 12.71787094 +H 10.10700576 11.57325426 11.57325426 +H 10.85684968 9.94183935 9.94183935 +""", +) + + +entry( + index = 510, + label = "N=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.548349,0.0337878,-6.13497e-05,5.50165e-08,-1.8911e-11,-22643.2,24.0745], Tmin=(298.15,'K'), Tmax=(723.805,'K')), NASAPolynomial(coeffs=[4.6277,0.00518402,-2.07385e-06,4.21779e-10,-5.47549e-14,-23392.5,0.775963], Tmin=(723.805,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.868,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.21760497043179 [kcal/mol] +Sf298: 57.11879907713499 [cal/(mol-K)] +O 13.05437359 10.13669637 10.13669637 +N 10.69170717 10.48657695 10.48657695 +C 11.88407994 10.24423507 10.24423507 +H 9.97781794 10.04002819 10.04002819 +""", +) + + +entry( + index = 511, + label = "CCC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60768,0.0740697,-8.8139e-05,6.03588e-08,-1.72069e-11,-4932.18,42.1667], Tmin=(298.15,'K'), Tmax=(824.235,'K')), NASAPolynomial(coeffs=[3.93712,0.0374515,-2.14924e-05,6.44791e-09,-8.53558e-13,-6175.8,7.2265], Tmin=(824.235,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.2238,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00292984,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.726694591202347 [kcal/mol] +Sf298: 80.02702666677128 [cal/(mol-K)] +O 13.63135818 9.71829277 9.71829277 +N 14.27504015 11.76739339 11.76739339 +N 14.61632119 12.55153411 12.55153411 +C 11.8592614 11.14799753 11.14799753 +C 11.22200135 12.12070277 12.12070277 +C 13.2716319 10.77802777 10.77802777 +H 11.86916219 11.6043985 11.6043985 +H 11.28800768 10.22012264 10.22012264 +H 11.74044428 13.07985402 13.07985402 +H 10.18104796 12.30066396 12.30066396 +H 11.24509336 11.70435853 11.70435853 +H 15.36449921 13.15251042 13.15251042 +""", +) + + +entry( + index = 512, + label = "ON=C=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1339,0.0642964,-9.95911e-05,8.01159e-08,-2.5323e-11,24160.4,33.1796], Tmin=(298.15,'K'), Tmax=(772.867,'K')), NASAPolynomial(coeffs=[6.73074,0.0184174,-1.05486e-05,3.30931e-09,-4.7846e-13,22790.1,-7.30325], Tmin=(772.867,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(200.729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189585,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.965651918648604 [kcal/mol] +Sf298: 72.36942659089833 [cal/(mol-K)] +O 15.58296823 10.7036834 10.7036834 +N 14.42529399 9.92396002 9.92396002 +C 10.88008169 11.37735315 11.37735315 +C 12.11347109 10.91394271 10.91394271 +C 13.32144614 10.5213963 10.5213963 +H 10.6660936 12.41681101 12.41681101 +H 10.03424898 10.73144147 10.73144147 +H 15.28737961 11.61805457 11.61805457 +""", +) + + +entry( + index = 513, + label = "CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21706,0.0753555,-8.62042e-05,5.52025e-08,-1.46386e-11,-80346.6,44.6381], Tmin=(298.15,'K'), Tmax=(876.237,'K')), NASAPolynomial(coeffs=[3.79397,0.0387831,-2.35932e-05,7.56331e-09,-1.04581e-12,-81750.4,7.04849], Tmin=(876.237,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-669.77,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.0029301,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -156.82194130409465 [kcal/mol] +Sf298: 78.89125646777016 [cal/(mol-K)] +O 12.28921503 10.5799492 10.5799492 +O 14.45517558 10.84272592 10.84272592 +O 13.43152235 11.01421033 11.01421033 +C 11.0093738 10.61844522 10.61844522 +C 10.48853549 12.04045653 12.04045653 +C 13.37972333 10.83129182 10.83129182 +H 11.14408452 10.16738069 10.16738069 +H 10.36089467 9.98872931 9.98872931 +H 9.48967767 12.03491819 12.03491819 +H 10.42026377 12.48895535 12.48895535 +H 11.13418826 12.65723914 12.65723914 +H 15.22500862 11.01524397 11.01524397 +""", +) + + +entry( + index = 514, + label = "O=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64062,0.0783524,-0.000111772,8.08928e-08,-2.31291e-11,-123724,42.0876], Tmin=(298.15,'K'), Tmax=(837.842,'K')), NASAPolynomial(coeffs=[7.23101,0.0264473,-1.88414e-05,6.9455e-09,-1.06337e-12,-125546,-8.43781], Tmin=(837.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1029.79,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00215502,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -242.77168355936666 [kcal/mol] +Sf298: 80.28466089554948 [cal/(mol-K)] +O 13.24672729 10.03549172 10.03549172 +O 15.41920687 10.11345295 10.11345295 +O 11.07713308 9.80784 9.80784 +O 14.48094053 11.14368211 11.14368211 +O 11.93737009 11.89285602 11.89285602 +C 14.40220569 10.52867052 10.52867052 +C 12.06094552 10.71820563 10.71820563 +H 16.23774912 10.3955463 10.3955463 +H 10.24000078 10.29344 10.29344 +""", +) + + +entry( + index = 515, + label = "O=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05509,0.0797272,-0.000100986,6.88144e-08,-1.9038e-11,-93070.7,44.0423], Tmin=(298.15,'K'), Tmax=(851.507,'K')), NASAPolynomial(coeffs=[5.36884,0.0354578,-2.30022e-05,7.75877e-09,-1.11221e-12,-94675.6,0.0921309], Tmin=(851.507,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-775.28,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267169,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -181.83559616502038 [kcal/mol] +Sf298: 81.04671811149973 [cal/(mol-K)] +O 12.92117974 11.29715044 11.29715044 +O 15.00328253 11.86597206 11.86597206 +O 11.41609538 13.28956967 13.28956967 +O 13.76686838 11.22310663 11.22310663 +C 11.62049113 10.9899895 10.9899895 +C 10.93580049 12.18426727 12.18426727 +C 13.88049126 11.45005412 11.45005412 +H 11.02984402 10.6675894 10.6675894 +H 11.65699221 10.16807204 10.16807204 +H 9.91655971 11.95095891 11.95095891 +H 15.6801676 11.96285063 11.96285063 +""", +) + + +entry( + index = 516, + label = "COCOC=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.67421,0.0846429,-0.000107,7.72192e-08,-2.2998e-11,-44325.6,43.8187], Tmin=(298.15,'K'), Tmax=(796.87,'K')), NASAPolynomial(coeffs=[5.24907,0.0398565,-2.27058e-05,6.706e-09,-8.787e-13,-45747.9,2.79414], Tmin=(796.87,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-369.535,'kJ/mol'), Cp0=(0.000344802,'J/(mol*K)'), CpInf=(0.00318845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.38592936928298 [kcal/mol] +Sf298: 87.42665960540916 [cal/(mol-K)] +O 11.84711641 12.17353643 12.17353643 +O 13.95348558 11.5143933 11.5143933 +O 16.83373073 12.37202724 12.37202724 +C 12.69828016 11.76431094 11.76431094 +C 10.51570835 12.40121946 12.40121946 +C 14.89214661 10.97094475 10.97094475 +C 15.9082969 11.7215704 11.7215704 +H 12.33258816 10.8385475 10.8385475 +H 12.81842209 12.55211011 12.55211011 +H 10.08021069 11.48799309 11.48799309 +H 9.93696537 12.70473743 12.70473743 +H 10.48263518 13.19769579 13.19769579 +H 14.82506164 9.93296011 9.93296011 +""", +) + + +entry( + index = 517, + label = "ONC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73996,0.0539063,-6.95129e-05,4.85018e-08,-1.36359e-11,-1188.76,35.8942], Tmin=(298.15,'K'), Tmax=(846.755,'K')), NASAPolynomial(coeffs=[3.93473,0.0223792,-1.36701e-05,4.54069e-09,-6.5812e-13,-2319.26,4.80216], Tmin=(846.755,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-10.8545,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.26965988213416897 [kcal/mol] +Sf298: 66.8950213665756 [cal/(mol-K)] +O 9.9463095 10.78763723 10.78763723 +N 10.70569554 11.96331494 11.96331494 +N 12.56823095 10.63225069 10.63225069 +C 12.06659424 11.81071121 11.81071121 +H 10.28694547 12.73822082 12.73822082 +H 12.60367275 12.76152322 12.76152322 +H 10.6578636 10.1181844 10.1181844 +H 13.58270949 10.64680668 10.64680668 +""", +) + + +entry( + index = 518, + label = "CCCNC", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95001,0.0740897,-5.92604e-05,2.83839e-08,-6.11798e-12,-6081.21,48.0255], Tmin=(298.15,'K'), Tmax=(986.387,'K')), NASAPolynomial(coeffs=[-0.076628,0.0543254,-2.92023e-05,8.06685e-09,-9.68173e-13,-7042.53,24.5815], Tmin=(986.387,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.0656,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396467,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.411901557172195 [kcal/mol] +Sf298: 78.51567690270666 [cal/(mol-K)] +N 14.47771933 11.29974836 11.29974836 +C 12.01595031 11.03491589 11.03491589 +C 13.27199675 11.44356678 11.44356678 +C 10.73628534 11.21141313 11.21141313 +C 15.7094529 11.61417007 11.61417007 +H 12.11164378 9.98564256 9.98564256 +H 11.95808629 11.62488094 11.62488094 +H 13.19530311 12.49687445 12.49687445 +H 13.33203975 10.85857404 10.85857404 +H 9.85890695 10.88519126 10.88519126 +H 10.7735223 10.62736013 10.62736013 +H 10.58503361 12.25923787 12.25923787 +H 15.83783858 11.04161034 11.04161034 +H 16.56911953 11.42214435 11.42214435 +H 15.71540994 12.67652267 12.67652267 +H 14.52863195 10.34589128 10.34589128 +""", +) + + +entry( + index = 519, + label = "C=C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19856,0.0781615,-9.3646e-05,6.22258e-08,-1.69551e-11,31894,42.3241], Tmin=(298.15,'K'), Tmax=(861.527,'K')), NASAPolynomial(coeffs=[4.57619,0.0374224,-2.27178e-05,7.34209e-09,-1.02934e-12,30382,1.29859], Tmin=(861.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(263.555,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 66.37657787773306 [kcal/mol] +Sf298: 75.62127219924575 [cal/(mol-K)] +C 11.97736787 11.23483101 11.23483101 +C 12.97937714 10.99346557 10.99346557 +C 10.65940205 11.34929936 11.34929936 +C 16.80986964 10.75956587 10.75956587 +C 14.2850903 10.88937957 10.88937957 +C 15.51583671 10.82450928 10.82450928 +H 12.33585733 11.32848897 11.32848897 +H 12.6302595 10.89650119 10.89650119 +H 9.95034012 11.53020899 11.53020899 +H 10.25945093 11.26546208 11.26546208 +H 17.54361761 10.59961204 10.59961204 +H 17.178787 10.87084244 10.87084244 +""", +) + + +entry( + index = 520, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11535,0.0628237,-8.13707e-05,5.68913e-08,-1.60608e-11,-74926.9,38.8074], Tmin=(298.15,'K'), Tmax=(841.622,'K')), NASAPolynomial(coeffs=[4.5465,0.0264086,-1.64681e-05,5.4799e-09,-7.89121e-13,-76216.6,3.16466], Tmin=(841.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-624.041,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215478,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -146.41532564805715 [kcal/mol] +Sf298: 72.8065966096937 [cal/(mol-K)] +O 10.17535867 11.07229177 11.07229177 +O 13.66257629 12.06089511 12.06089511 +O 12.68879536 10.02843415 10.02843415 +C 11.27458179 11.95657776 11.95657776 +C 12.59478073 11.22696644 11.22696644 +H 11.22026974 12.72551195 12.72551195 +H 11.26681691 12.47562373 12.47562373 +H 10.53768103 10.18547529 10.18547529 +H 14.46377944 11.51876978 11.51876978 +""", +) + + +entry( + index = 521, + label = "CONC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.02664,0.0573146,-6.00837e-05,3.85972e-08,-1.06903e-11,-6000.04,38.4882], Tmin=(298.15,'K'), Tmax=(834.249,'K')), NASAPolynomial(coeffs=[1.85244,0.0339192,-1.80153e-05,4.97719e-09,-6.14718e-13,-6814.06,15.834], Tmin=(834.249,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-51.0507,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.570465448059748 [kcal/mol] +Sf298: 71.49272374431858 [cal/(mol-K)] +O 13.18103293 10.52551954 10.52551954 +N 12.1449237 11.22078723 11.22078723 +C 10.90462827 11.14002495 11.14002495 +C 14.24847208 11.4441761 11.4441761 +H 10.98711361 11.78622065 11.78622065 +H 10.66337012 10.12202706 10.12202706 +H 10.09776251 11.51478691 11.51478691 +H 14.98058493 10.88848949 10.88848949 +H 13.90253594 12.31373241 12.31373241 +H 14.70387623 11.7854511 11.7854511 +H 12.04727132 10.61276723 10.61276723 +""", +) + + +entry( + index = 522, + label = "O=NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80408,0.0695627,-0.000103954,7.88623e-08,-2.35383e-11,-45481.4,37.8502], Tmin=(298.15,'K'), Tmax=(809.608,'K')), NASAPolynomial(coeffs=[6.96723,0.0212861,-1.45099e-05,5.21057e-09,-7.95322e-13,-47063.6,-7.227], Tmin=(809.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-378.739,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.43879396254357 [kcal/mol] +Sf298: 76.78222066370861 [cal/(mol-K)] +O 13.95205706 12.02610657 12.02610657 +O 12.93559149 9.97576557 9.97576557 +O 10.14681561 10.38764746 10.38764746 +N 11.71288507 11.96566284 11.96566284 +N 10.35204482 11.57296562 11.57296562 +C 12.87244547 11.18055041 11.18055041 +H 11.80278179 12.97065079 12.97065079 +H 14.7399317 11.45777304 11.45777304 +""", +) + + +entry( + index = 523, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09061,0.0432729,-5.54772e-05,3.96028e-08,-1.14609e-11,-48144.9,32.6809], Tmin=(298.15,'K'), Tmax=(826.261,'K')), NASAPolynomial(coeffs=[3.04384,0.0184169,-1.03542e-05,3.19587e-09,-4.45498e-13,-48993.4,8.88995], Tmin=(826.261,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-400.983,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.92169987440789 [kcal/mol] +Sf298: 62.655088069405934 [cal/(mol-K)] +O 10.04533574 11.76228688 11.76228688 +O 12.26314597 11.29889321 11.29889321 +C 10.99426393 10.76541605 10.76541605 +H 11.05054098 10.11492115 10.11492115 +H 10.68002525 10.19666456 10.19666456 +H 9.88793872 12.31264364 12.31264364 +H 12.62192126 11.74405318 11.74405318 +""", +) + + +entry( + index = 524, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.344569,0.0250569,-3.01221e-05,2.12631e-08,-6.28564e-12,-16041.3,6.27093], Tmin=(298.15,'K'), Tmax=(781.639,'K')), NASAPolynomial(coeffs=[2.54233,0.0138103,-8.53991e-06,2.85602e-09,-3.98469e-13,-16384.9,-3.79059], Tmin=(781.639,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.332,'kJ/mol'), Cp0=(8.31758,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.91296480928906 [kcal/mol] +Sf298: 28.891256209135676 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0193715 1.64460423 12.63480208 +Pt 2.82694989 1.63176578 12.58504882 +Pt 5.67042244 1.64032991 12.62484818 +Pt 1.4142797 4.08763259 12.59786802 +Pt 4.24384862 4.08721665 12.59754492 +Pt 7.07600105 4.07552084 12.62464503 +Pt 2.82876848 6.53794339 12.59776175 +Pt 5.6618104 6.54193654 12.58525012 +Pt 8.48935422 6.54034742 12.58596934 +Pt 0.01367278 -0.02862524 14.91599042 +Pt 2.83171417 -0.00287021 14.92868929 +Pt 5.65025327 -0.02255528 14.91779525 +Pt 1.44467774 2.45060456 14.91634827 +Pt 4.22567157 2.45009481 14.91618877 +Pt 7.0962645 2.43689673 15.0162748 +Pt 2.83149142 4.90114329 14.93123638 +Pt 5.65124788 4.91857807 14.91660507 +Pt 8.50484932 4.9210847 14.91804803 +O 7.98960273 1.88729851 17.90822577 +N 6.9311141 2.54431021 17.16408982 +H 6.9257148 3.53627181 17.40776916 +H 6.03949811 2.11593852 17.4192349 +H 7.80280162 2.06792812 18.84741771 + + The two lowest frequencies, 0.0 and 62.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 525, + label = "O=C=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96355,0.0773565,-9.36185e-05,6.34576e-08,-1.76864e-11,-36597.9,43.0045], Tmin=(298.15,'K'), Tmax=(844.528,'K')), NASAPolynomial(coeffs=[4.54502,0.0370564,-2.20393e-05,6.95282e-09,-9.5956e-13,-38035,3.39345], Tmin=(844.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-305.728,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292969,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.65804904569733 [kcal/mol] +Sf298: 79.17850965110416 [cal/(mol-K)] +O 11.08200328 13.04222018 13.04222018 +O 14.21881002 12.48306104 12.48306104 +C 11.36225648 10.62680266 10.62680266 +C 10.83043026 11.9633746 11.9633746 +C 12.84661574 10.63259841 10.63259841 +C 13.53622413 11.63775746 11.63775746 +H 10.78351137 10.32736288 10.32736288 +H 11.16770044 9.86500328 9.86500328 +H 11.34423531 12.24645555 12.24645555 +H 9.75740618 11.87871559 11.87871559 +H 13.42086241 9.7242975 9.7242975 +H 10.541095 12.90416165 12.90416165 +""", +) + + +entry( + index = 526, + label = "CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49587,0.0517034,-6.02445e-05,4.13712e-08,-1.19269e-11,400.95,36.2187], Tmin=(298.15,'K'), Tmax=(814.918,'K')), NASAPolynomial(coeffs=[2.52346,0.0270673,-1.48996e-05,4.27729e-09,-5.47831e-13,-417.158,13.0304], Tmin=(814.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(2.50182,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9757324019653866 [kcal/mol] +Sf298: 69.69844469284538 [cal/(mol-K)] +O 13.94695541 9.94097366 9.94097366 +N 13.02934682 10.4321287 10.4321287 +C 12.07601906 11.23918469 11.23918469 +C 10.67519329 10.63709585 10.63709585 +H 12.0985831 12.23784766 12.23784766 +H 12.42807414 11.28167011 11.28167011 +H 10.38680094 10.55325725 10.55325725 +H 10.63880964 9.64448965 9.64448965 +H 9.95083672 11.27417917 11.27417917 +""", +) + + +entry( + index = 527, + label = "NN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53922,0.0572146,-9.25965e-05,7.73676e-08,-2.52974e-11,12255.7,30.9846], Tmin=(298.15,'K'), Tmax=(750.758,'K')), NASAPolynomial(coeffs=[6.39228,0.0149571,-8.16942e-06,2.39909e-09,-3.33795e-13,11064.7,-5.00671], Tmin=(750.758,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.063,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163685,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.147781715442743 [kcal/mol] +Sf298: 71.1154731023531 [cal/(mol-K)] +O 15.51263576 10.91151744 10.91151744 +N 10.82586494 10.82844874 10.82844874 +N 11.99177455 10.48254977 10.48254977 +C 13.05492846 10.97252709 10.97252709 +C 14.33621356 10.83261439 10.83261439 +H 10.75669707 11.45605175 11.45605175 +H 10.00420716 10.46511917 10.46511917 +""", +) + + +entry( + index = 528, + label = "C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.18986,0.0486403,-6.51629e-05,4.72606e-08,-1.38201e-11,13012.8,33.8656], Tmin=(298.15,'K'), Tmax=(817.328,'K')), NASAPolynomial(coeffs=[3.73029,0.0196655,-1.19838e-05,3.88169e-09,-5.50837e-13,12045.1,6.49885], Tmin=(817.328,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(107.57,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163696,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.8841536865104 [kcal/mol] +Sf298: 66.33475016953682 [cal/(mol-K)] +O 10.07319449 10.00378846 10.00378846 +N 10.24188944 11.18838781 11.18838781 +C 11.56165254 11.52496546 11.52496546 +C 12.66683172 10.85755619 10.85755619 +H 11.56986108 12.45158574 12.45158574 +H 12.59847923 9.97371437 9.97371437 +H 13.6495918 11.19668996 11.19668996 +""", +) + + +entry( + index = 529, + label = "NCN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24659,0.0531523,-7.20282e-05,5.39081e-08,-1.62755e-11,4927.76,34.6182], Tmin=(298.15,'K'), Tmax=(797.29,'K')), NASAPolynomial(coeffs=[4.13523,0.0211361,-1.17966e-05,3.54673e-09,-4.8482e-13,3910.08,5.27505], Tmin=(797.29,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.4163,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.085398626066954 [kcal/mol] +Sf298: 69.36109682532226 [cal/(mol-K)] +O 10.43581802 10.10353232 10.10353232 +N 12.47825879 11.50664615 11.50664615 +N 10.04432797 11.17460246 11.17460246 +C 11.15007489 12.02064693 12.02064693 +H 10.73336123 12.22635043 12.22635043 +H 11.10929623 12.95858481 12.95858481 +H 12.85408802 11.30575843 11.30575843 +H 12.51306669 10.64415614 10.64415614 +""", +) + + +entry( + index = 530, + label = "CCC(=O)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93426,0.0775096,-9.37863e-05,6.366e-08,-1.77923e-11,-51500,42.9875], Tmin=(298.15,'K'), Tmax=(841.766,'K')), NASAPolynomial(coeffs=[4.51229,0.0373679,-2.22475e-05,6.99614e-09,-9.61632e-13,-52921.9,3.69364], Tmin=(841.766,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.602,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00292979,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.24309812630685 [kcal/mol] +Sf298: 79.55524709465325 [cal/(mol-K)] +O 13.52521464 11.92782516 11.92782516 +O 14.98277705 12.06599908 12.06599908 +O 13.78313504 10.77452264 10.77452264 +C 11.54370776 11.0659982 11.0659982 +C 10.77781551 12.38356462 12.38356462 +C 13.04661088 11.21451115 11.21451115 +H 11.24174576 10.57456322 10.57456322 +H 11.32682588 10.37736806 10.37736806 +H 11.01390768 12.83937654 12.83937654 +H 9.70467923 12.18872643 12.18872643 +H 11.01762289 13.10011791 13.10011791 +H 15.16060369 11.57286884 11.57286884 +""", +) + + +entry( + index = 531, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80707,0.0553638,-5.69396e-05,3.69914e-08,-1.05284e-11,1587.21,37.4347], Tmin=(298.15,'K'), Tmax=(810.261,'K')), NASAPolynomial(coeffs=[1.49838,0.0341101,-1.75953e-05,4.62116e-09,-5.41303e-13,889.474,17.5691], Tmin=(810.261,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.171,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267148,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.513854791008045 [kcal/mol] +Sf298: 70.97966811286499 [cal/(mol-K)] +N 12.86429334 10.86080519 10.86080519 +C 10.55453447 11.59921014 11.59921014 +C 14.25586731 11.02394641 11.02394641 +C 12.00697665 11.68381625 11.68381625 +H 10.3649768 10.73337481 10.73337481 +H 10.24139347 12.50670881 12.50670881 +H 9.9414577 11.53398417 11.53398417 +H 14.8681795 11.13420336 11.13420336 +H 14.59341576 10.11456346 10.11456346 +H 14.43380138 11.88595852 11.88595852 +H 12.29665795 12.5078937 12.5078937 +""", +) + + +entry( + index = 532, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.660452,0.0236514,-2.90409e-05,2.05461e-08,-6.11035e-12,5631.1,0.997803], Tmin=(298.15,'K'), Tmax=(772.338,'K')), NASAPolynomial(coeffs=[1.36865,0.013142,-8.62906e-06,2.92613e-09,-4.06623e-13,5317.68,-8.26714], Tmin=(772.338,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.8348,'kJ/mol'), Cp0=(2.17409e-10,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.451664644485959 [kcal/mol] +Sf298: 6.285500770333979 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03747427 1.64596858 12.66496515 +Pt 2.80875619 1.6221865 12.56774212 +Pt 5.66907418 1.64369845 12.60032706 +Pt 1.4260988 4.08215501 12.5809382 +Pt 4.25753165 4.08891679 12.6005257 +Pt 7.08216064 4.08966596 12.59899806 +Pt 2.83404821 6.54086379 12.59617284 +Pt 5.65313354 6.50114654 12.66544161 +Pt 8.49457257 6.55082631 12.58080882 +Pt 0.02273167 0.01393772 14.94626122 +Pt 2.86634996 0.03275038 14.93757027 +Pt 5.6892309 0.01641958 14.91778058 +Pt 1.46041114 2.46803809 14.93753356 +Pt 4.20320772 2.42823385 14.86443438 +Pt 7.16659112 2.44985784 15.03045013 +Pt 2.85768465 4.92100903 14.91803343 +Pt 5.70386733 4.98355045 15.03173897 +Pt 8.57990977 4.95502156 14.87019837 +N 6.32828109 3.65270111 16.43213134 +C 6.34681977 3.66145169 17.70548802 +H 5.88286787 4.47676815 18.25820003 +H 6.82190979 2.84945818 18.25356464 +""", +) + + +entry( + index = 533, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9391,0.0794658,-8.04137e-05,4.65438e-08,-1.14025e-11,-60460,47.2201], Tmin=(298.15,'K'), Tmax=(924.633,'K')), NASAPolynomial(coeffs=[2.55037,0.0470664,-2.7854e-05,8.64839e-09,-1.15661e-12,-61845,11.6745], Tmin=(924.633,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-504.994,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -117.29756257018508 [kcal/mol] +Sf298: 78.65351915352181 [cal/(mol-K)] +O 14.70468317 11.34228681 11.34228681 +O 13.42730903 12.31285839 12.31285839 +C 10.9750002 11.69545825 11.69545825 +C 12.34253438 11.14620598 11.14620598 +C 10.7494254 13.1537114 13.1537114 +C 13.50122512 11.68533137 11.68533137 +H 10.20517487 11.06301027 11.06301027 +H 10.87000583 11.59754428 11.59754428 +H 12.37449289 10.05592242 10.05592242 +H 12.54674316 11.3366384 11.3366384 +H 11.48529376 13.81211138 13.81211138 +H 10.82153979 13.27169035 13.27169035 +H 9.75768931 13.49266835 13.49266835 +H 15.39431634 11.67959599 11.67959599 +""", +) + + +entry( + index = 534, + label = "CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86506,0.060042,-7.34251e-05,5.17701e-08,-1.50648e-11,-22998.9,37.4639], Tmin=(298.15,'K'), Tmax=(816.012,'K')), NASAPolynomial(coeffs=[3.5464,0.0286121,-1.56473e-05,4.56426e-09,-6.0167e-13,-24045.2,7.83634], Tmin=(816.012,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-192.151,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241221,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.200761660996726 [kcal/mol] +Sf298: 71.93829608501359 [cal/(mol-K)] +O 13.24815883 11.00920752 11.00920752 +O 13.96941771 11.7104535 11.7104535 +C 11.98022416 10.59085363 10.59085363 +C 10.99653291 11.7288697 11.7288697 +H 12.14686149 10.00782363 10.00782363 +H 11.62724207 9.91044574 9.91044574 +H 10.83394581 12.29513081 12.29513081 +H 10.03594205 11.3246375 11.3246375 +H 11.35913345 12.40651144 12.40651144 +H 14.08081457 12.58356231 12.58356231 +""", +) + + +entry( + index = 535, + label = "OCONO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46686,0.0708832,-9.38797e-05,6.67135e-08,-1.90234e-11,-37077.6,40.6846], Tmin=(298.15,'K'), Tmax=(837.881,'K')), NASAPolynomial(coeffs=[5.49388,0.0281053,-1.72978e-05,5.78082e-09,-8.42947e-13,-38579.3,-0.960854], Tmin=(837.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-309.432,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00241258,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.88157312344838 [kcal/mol] +Sf298: 76.38684796688595 [cal/(mol-K)] +O 12.14171502 12.09294268 12.09294268 +O 13.97349221 10.63686008 10.63686008 +O 10.81285453 10.37357045 10.37357045 +N 11.07452475 11.83459204 11.83459204 +C 13.4168605 11.89947678 11.89947678 +H 14.08714851 12.63063066 12.63063066 +H 13.28787135 12.08179802 12.08179802 +H 10.29400435 12.16587985 12.16587985 +H 13.35602227 9.95804836 9.95804836 +H 10.8964837 10.16390411 10.16390411 +""", +) + + +entry( + index = 536, + label = "NNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22431,0.0612666,-7.49882e-05,5.14342e-08,-1.43718e-11,34818.7,38.5505], Tmin=(298.15,'K'), Tmax=(850.013,'K')), NASAPolynomial(coeffs=[3.92062,0.0276467,-1.56647e-05,4.91054e-09,-6.89665e-13,33604,5.24084], Tmin=(850.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(288.291,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0024126,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.56207462148815 [kcal/mol] +Sf298: 70.61436329659318 [cal/(mol-K)] +N 12.98351891 10.89098759 10.89098759 +N 11.95800552 11.29856869 11.29856869 +N 14.09012951 10.2599447 10.2599447 +N 11.13775969 10.13859685 10.13859685 +H 13.34055687 11.78715971 11.78715971 +H 11.41626682 12.00355281 12.00355281 +H 14.25063243 10.6913929 10.6913929 +H 13.8069156 9.30064209 9.30064209 +H 10.43235317 10.02017157 10.02017157 +H 10.67562215 10.27677246 10.27677246 +""", +) + + +entry( + index = 537, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.73398,0.0344237,-3.23361e-05,1.54551e-08,-2.84451e-12,36.5566,13.9292], Tmin=(298.15,'K'), Tmax=(941.263,'K')), NASAPolynomial(coeffs=[2.20879,0.0200261,-1.3149e-05,4.52646e-09,-6.48625e-13,-810.117,-5.40853], Tmin=(941.263,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.28408,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.574270535552571 [kcal/mol] +Sf298: 25.841081333496643 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01596532 1.63841253 12.61159507 +Pt 2.84079923 1.63972349 12.61436463 +Pt 5.65740359 1.63914898 12.62173001 +Pt 1.4109534 4.08286478 12.59104936 +Pt 4.24671991 4.0792718 12.61918293 +Pt 7.06816856 4.08028788 12.6151314 +Pt 2.8276271 6.53680782 12.59081155 +Pt 5.65798783 6.52004455 12.61478059 +Pt 8.48799352 6.53727787 12.59046597 +Pt -0.00910031 -0.00620001 14.9197544 +Pt 2.82356143 -0.00484584 14.92067808 +Pt 5.65392375 -0.03341517 14.91634908 +Pt 1.40921549 2.44595867 14.91877879 +Pt 4.21009761 2.42779985 15.06174103 +Pt 7.10300273 2.42741672 15.0435258 +Pt 2.79923279 4.9118228 14.91467378 +Pt 5.65302665 4.93388484 15.04639876 +Pt 8.50764496 4.9120754 14.91184192 +C 5.69927285 3.17040048 17.63538707 +C 5.67159697 4.21498183 18.48470647 +C 5.66511739 3.2762086 16.18777924 +H 5.75601387 2.1537617 18.02015238 +H 5.61047977 5.23539675 18.12648843 +H 5.7045988 4.05429132 19.55508175 + + The two lowest frequencies, 0.0 and 82.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 538, + label = "[O-]N=[NH+]O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.74437,0.0486477,-7.44721e-05,5.85039e-08,-1.80617e-11,-4633.62,32.3759], Tmin=(298.15,'K'), Tmax=(787.734,'K')), NASAPolynomial(coeffs=[5.03831,0.0142073,-8.89304e-06,3.00541e-09,-4.48889e-13,-5702.24,1.27151], Tmin=(787.734,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.7494,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00137894,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.041605473755733 [kcal/mol] +Sf298: 67.78129308670617 [cal/(mol-K)] +O 12.74526386 11.09160288 11.09160288 +O 10.65293639 9.92958452 9.92958452 +N 11.55685236 11.77330461 11.77330461 +N 10.47480456 11.16041874 11.16041874 +H 11.57802991 12.76820464 12.76820464 +H 12.44509932 10.17867079 10.17867079 +""", +) + + +entry( + index = 539, + label = "C=CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.74765,0.0840508,-7.55159e-05,3.88149e-08,-8.56434e-12,3173.38,50.4087], Tmin=(298.15,'K'), Tmax=(998.435,'K')), NASAPolynomial(coeffs=[1.53914,0.0548551,-3.16493e-05,9.5218e-09,-1.22886e-12,1718.44,15.2663], Tmin=(998.435,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.427,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.139086680628173 [kcal/mol] +Sf298: 78.8591300154166 [cal/(mol-K)] +C 11.7466506 10.82719138 10.82719138 +C 10.93921284 12.11745494 12.11745494 +C 13.21546202 10.92248882 10.92248882 +C 13.8966946 12.02241784 12.02241784 +C 15.3245627 12.04672415 12.04672415 +C 16.01176901 13.14279788 13.14279788 +H 11.62914748 10.43563245 10.43563245 +H 11.31378523 10.05193541 10.05193541 +H 9.88789894 11.93893637 11.93893637 +H 10.99283072 12.50433328 12.50433328 +H 11.30291127 12.89709046 12.89709046 +H 13.77153289 9.99254337 9.99254337 +H 15.8554434 11.10418707 11.10418707 +H 13.37580873 12.96920013 12.96920013 +H 17.0787279 13.11629019 13.11629019 +H 15.51686428 14.0995124 14.0995124 +""", +) + + +entry( + index = 540, + label = "C=C(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60202,0.0757918,-0.00010262,7.34125e-08,-2.10089e-11,-61655.2,40.9276], Tmin=(298.15,'K'), Tmax=(834.628,'K')), NASAPolynomial(coeffs=[6.13653,0.0291226,-1.87519e-05,6.42693e-09,-9.45834e-13,-63280.9,-4.29554], Tmin=(834.628,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-513.765,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024132,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -119.4979153168548 [kcal/mol] +Sf298: 77.5848210153978 [cal/(mol-K)] +O 12.91156132 11.85883489 11.85883489 +O 11.43976506 13.19417339 13.19417339 +O 14.10494421 11.18534231 11.18534231 +C 11.69847326 11.94263267 11.94263267 +C 10.88938003 10.90063316 10.90063316 +C 14.04176567 11.45700289 11.45700289 +H 11.18974023 9.92794601 9.92794601 +H 9.9376325 11.0244759 11.0244759 +H 14.869591 11.43744203 11.43744203 +H 12.02592574 13.82661444 13.82661444 +""", +) + + +entry( + index = 541, + label = "CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.14063,0.045414,-5.5561e-05,3.97288e-08,-1.17265e-11,-7425.22,33.018], Tmin=(298.15,'K'), Tmax=(808.223,'K')), NASAPolynomial(coeffs=[2.69186,0.0214968,-1.11714e-05,3.11286e-09,-4.00125e-13,-8206.34,10.7331], Tmin=(808.223,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.4145,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.8452140128902 [kcal/mol] +Sf298: 64.02043696010804 [cal/(mol-K)] +O 13.00463033 10.96836684 10.96836684 +N 11.88800172 11.87040902 11.87040902 +C 10.67570612 11.04643104 11.04643104 +H 9.8738056 11.67388339 11.67388339 +H 10.41402582 10.74308667 10.74308667 +H 10.78010393 10.15222139 10.15222139 +H 12.11701875 12.14336752 12.14336752 +H 13.38572571 11.39785632 11.39785632 +""", +) + + +entry( + index = 542, + label = "CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.244,0.0619479,-4.68618e-05,2.11688e-08,-4.3423e-12,-12549.9,43.8237], Tmin=(298.15,'K'), Tmax=(1018.38,'K')), NASAPolynomial(coeffs=[-0.408404,0.0468832,-2.46738e-05,6.64442e-09,-7.76933e-13,-13331.2,25.2491], Tmin=(1018.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.547,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.729119605718303 [kcal/mol] +Sf298: 71.94312934614305 [cal/(mol-K)] +C 11.61536819 11.54053245 11.54053245 +C 13.03378244 11.00356476 11.00356476 +C 10.72322059 11.59936686 11.59936686 +C 13.87866394 11.87845314 11.87845314 +H 11.69087902 12.54396578 12.54396578 +H 11.13055512 10.91293977 10.91293977 +H 12.9684902 9.98766596 9.98766596 +H 13.54722267 10.91262514 10.91262514 +H 9.71519574 11.93247626 11.93247626 +H 11.11504262 12.29226067 12.29226067 +H 10.63827744 10.61519355 10.61519355 +H 13.47504721 11.89979987 11.89979987 +H 13.92160293 12.90955094 12.90955094 +H 14.90446818 11.5077727 11.5077727 +""", +) + + +entry( + index = 543, + label = "C=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.30221,0.0669599,-0.000113338,9.92637e-08,-3.3918e-11,20989.2,29.1604], Tmin=(298.15,'K'), Tmax=(722.469,'K')), NASAPolynomial(coeffs=[7.87728,0.0161384,-7.82416e-06,1.90228e-09,-2.2836e-13,19662.8,-12.1415], Tmin=(722.469,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(175.099,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.21743025056452 [kcal/mol] +Sf298: 74.4646215550563 [cal/(mol-K)] +O 16.91002866 10.66275022 10.66275022 +C 10.580194 10.29250504 10.29250504 +C 11.90008486 10.3658771 10.3658771 +C 13.16888432 10.43849688 10.43849688 +C 14.4538346 10.51981338 10.51981338 +C 15.72903798 10.5892395 10.5892395 +H 10.03634736 9.82152168 9.82152168 +H 9.98015091 10.69713402 10.69713402 +""", +) + + +entry( + index = 544, + label = "CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58015,0.072433,-6.25295e-05,3.26779e-08,-7.6192e-12,-29350.5,46.5023], Tmin=(298.15,'K'), Tmax=(934.17,'K')), NASAPolynomial(coeffs=[0.497798,0.0506908,-2.76195e-05,7.7655e-09,-9.5251e-13,-30299.2,22.3497], Tmin=(934.17,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-246.223,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.62173844946378 [kcal/mol] +Sf298: 78.47597933294095 [cal/(mol-K)] +O 12.76419343 11.46612191 11.46612191 +C 11.80438447 11.47689238 11.47689238 +C 14.05286462 10.953124 10.953124 +C 10.43935746 11.77697097 11.77697097 +C 14.89438435 11.90471454 11.90471454 +H 11.80022269 10.49683391 10.49683391 +H 12.06614627 12.2339085 12.2339085 +H 14.55171697 10.76480166 10.76480166 +H 13.93468744 9.98726282 9.98726282 +H 10.16372712 11.01867893 11.01867893 +H 9.68234007 11.79176129 11.79176129 +H 10.44082996 12.75013769 12.75013769 +H 15.88818896 11.47581668 11.47581668 +H 15.01026909 12.86599899 12.86599899 +H 14.45162369 12.0801429 12.0801429 +""", +) + + +entry( + index = 545, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86572,0.0500822,-5.24176e-05,2.85323e-08,-6.25063e-12,8703.4,14.0045], Tmin=(298.15,'K'), Tmax=(1058.8,'K')), NASAPolynomial(coeffs=[3.15014,0.0236182,-1.49843e-05,4.99932e-09,-7.02746e-13,7215.42,-20.2547], Tmin=(1058.8,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.1684,'kJ/mol'), Cp0=(1.56464e-07,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.61235978040869 [kcal/mol] +Sf298: 9.573352535546192 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04255424 1.61041601 12.63041788 +Pt 2.82681857 1.57875612 12.54933695 +Pt 5.6968022 1.61008675 12.63069547 +Pt 1.4044305 4.05283438 12.5922371 +Pt 4.24726407 4.05305612 12.5906992 +Pt 7.07304629 4.04938154 12.65117839 +Pt 2.8272527 6.50645453 12.59430041 +Pt 5.65050263 6.47947161 12.63439339 +Pt 8.49646467 6.47828264 12.63535651 +Pt -0.02334014 -0.05378944 14.93083491 +Pt 2.82015585 -0.07442909 14.93535604 +Pt 5.66586563 -0.05495855 14.92997399 +Pt 1.45229187 2.32885806 14.84852208 +Pt 4.19028046 2.32660541 14.84518571 +Pt 7.0695132 2.4252192 15.28780253 +Pt 2.81906665 4.84395985 14.89355467 +Pt 5.59810412 4.87154393 15.0273563 +Pt 8.53227181 4.87133672 15.03451283 +C 7.05247593 4.02646113 17.52692397 +C 5.90072768 3.67332112 16.61112466 +C 8.21746433 3.68323082 16.62346233 +H 7.04521332 5.07215909 17.86102613 +H 7.04948381 3.38690948 18.41999796 +H 5.02832301 3.23083238 17.09685788 +H 9.08836569 3.24768607 17.1168594 +""", +) + + +entry( + index = 546, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.869381,0.0376857,-6.3127e-05,5.49405e-08,-1.86046e-11,-13613,25.7997], Tmin=(298.15,'K'), Tmax=(730.96,'K')), NASAPolynomial(coeffs=[4.4125,0.00877956,-3.80416e-06,8.31314e-10,-9.69381e-14,-14385.1,1.97347], Tmin=(730.96,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.961,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.150065150591484 [kcal/mol] +Sf298: 59.063995530670276 [cal/(mol-K)] +O 12.92727376 10.75207354 10.75207354 +C 10.5667873 10.94025126 10.94025126 +C 11.81387966 10.84195855 10.84195855 +H 10.05058838 10.06418647 10.06418647 +H 10.06349083 11.89383612 11.89383612 +""", +) + + +entry( + index = 547, + label = "CC(N=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.28513,0.0659374,-8.20651e-05,5.66112e-08,-1.59633e-11,-22764.8,39.224], Tmin=(298.15,'K'), Tmax=(838.147,'K')), NASAPolynomial(coeffs=[4.19627,0.0302357,-1.81761e-05,5.79753e-09,-8.07966e-13,-24019,4.45095], Tmin=(838.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-190.414,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.597420473231466 [kcal/mol] +Sf298: 73.49034904224142 [cal/(mol-K)] +O 12.32913433 12.49911479 12.49911479 +O 13.70117359 10.35453542 10.35453542 +N 12.71208638 10.19836331 10.19836331 +C 11.84753048 11.43979565 11.43979565 +C 10.42800519 11.02863822 11.02863822 +H 11.87979102 11.67347114 11.67347114 +H 9.76546318 11.884847 11.884847 +H 10.07660892 10.20716465 10.20716465 +H 10.41262998 10.72115777 10.72115777 +H 13.19101314 12.20285278 12.20285278 +""", +) + + +entry( + index = 548, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.4898,0.0368266,-4.75146e-05,3.14826e-08,-8.41e-12,-78717.3,9.76306], Tmin=(298.15,'K'), Tmax=(862.273,'K')), NASAPolynomial(coeffs=[3.73631,0.0172222,-1.34111e-05,5.11552e-09,-7.65388e-13,-79446.1,-9.99923], Tmin=(862.273,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-654.85,'kJ/mol'), Cp0=(8.31465,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -154.18562399592057 [kcal/mol] +Sf298: 31.990715099378786 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0017125 1.61379706 12.62299097 +Pt 2.83631496 1.64564862 12.5783463 +Pt 5.66741502 1.63826877 12.59239261 +Pt 1.40669282 4.08230583 12.56797425 +Pt 4.25974025 4.09544098 12.60764666 +Pt 7.05882532 4.10049288 12.62596947 +Pt 2.8440149 6.54534733 12.60542431 +Pt 5.66884211 6.5418796 12.6026823 +Pt 8.50466595 6.53781714 12.57786802 +Pt 0.00761318 0.01693078 14.96066422 +Pt 2.87666799 0.02705594 14.87603436 +Pt 5.65952069 0.00982789 14.91028068 +Pt 1.43393012 2.47341327 14.91433199 +Pt 4.25329089 2.44710902 14.91191794 +Pt 7.08803116 2.45946776 14.91707477 +Pt 2.80025597 4.88702012 14.87770136 +Pt 5.68000269 4.90544036 14.97110124 +Pt 8.52019989 4.91116091 14.91539879 +O 4.99753321 6.15662537 19.00377229 +O 5.52710953 5.1394143 17.12293363 +O 4.3715362 7.13677248 17.10168779 +C 4.96202456 6.1438334 17.64961959 +H 4.5489681 6.96635969 19.29765799 + + The two lowest frequencies, 73.0 and 90.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 549, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02323,0.0840968,-8.09646e-05,4.66166e-08,-1.16689e-11,-33404.6,48.8094], Tmin=(298.15,'K'), Tmax=(897.294,'K')), NASAPolynomial(coeffs=[1.82218,0.0535809,-2.99513e-05,8.71491e-09,-1.10886e-12,-34633,16.5261], Tmin=(897.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.992,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00396412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.18361753834273 [kcal/mol] +Sf298: 83.5533417015225 [cal/(mol-K)] +O 13.65741895 12.00722293 12.00722293 +C 14.26800489 10.98747351 10.98747351 +C 11.94576833 12.07653093 12.07653093 +C 15.63755904 10.63797598 10.63797598 +C 10.87854031 11.11508669 11.11508669 +C 13.33356903 11.72381481 11.72381481 +H 13.74031623 10.08560162 10.08560162 +H 14.36360117 11.6079058 11.6079058 +H 11.93916508 12.05188597 12.05188597 +H 11.72096755 13.09691861 13.09691861 +H 16.23551982 10.09948945 10.09948945 +H 15.53816781 10.01192211 10.01192211 +H 16.17944512 11.53759781 11.53759781 +H 10.87760878 11.13502597 11.13502597 +H 11.06560659 10.08852956 10.08852956 +H 9.88671271 11.40273056 11.40273056 +""", +) + + +entry( + index = 550, + label = "CN=N[NH+]=N[O-]", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93357,0.0731109,-0.000101389,7.62089e-08,-2.30568e-11,28702.2,38.8722], Tmin=(298.15,'K'), Tmax=(793.971,'K')), NASAPolynomial(coeffs=[5.93523,0.0284319,-1.69829e-05,5.33895e-09,-7.42563e-13,27293.8,-1.86886], Tmin=(793.971,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(238.016,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241352,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.25074270472133 [kcal/mol] +Sf298: 79.63006701373682 [cal/(mol-K)] +O 15.97940315 11.88203274 11.88203274 +N 14.06399367 10.87783276 10.87783276 +N 12.0581111 11.75959196 11.75959196 +N 12.72251172 10.70012232 10.70012232 +N 14.77456585 12.0382782 12.0382782 +C 10.66709919 11.53237757 11.53237757 +H 10.49052538 12.08839362 12.08839362 +H 10.02871535 11.96974977 11.96974977 +H 10.43315453 10.47525225 10.47525225 +H 14.59533559 10.00992982 10.00992982 +""", +) + + +entry( + index = 551, + label = "ON=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03348,0.0516713,-7.97378e-05,6.16563e-08,-1.85968e-11,-8609.2,32.4173], Tmin=(298.15,'K'), Tmax=(806.352,'K')), NASAPolynomial(coeffs=[5.60409,0.0137856,-9.26383e-06,3.39256e-09,-5.33421e-13,-9840.95,-2.78587], Tmin=(806.352,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.9656,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.926764590323039 [kcal/mol] +Sf298: 65.9696655806346 [cal/(mol-K)] +O 13.40958511 10.89997195 10.89997195 +O 10.97270589 10.35920249 10.35920249 +N 12.53046755 11.97813653 11.97813653 +N 11.31102779 11.76790706 11.76790706 +H 12.86461419 10.090657 10.090657 +H 10.00578694 10.39524894 10.39524894 +""", +) + + +entry( + index = 552, + label = "C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66622,0.070518,-6.73355e-05,3.66926e-08,-8.49612e-12,9007.15,45.5301], Tmin=(298.15,'K'), Tmax=(966.52,'K')), NASAPolynomial(coeffs=[1.84232,0.0435851,-2.55415e-05,7.86819e-09,-1.04125e-12,7748.87,14.3511], Tmin=(966.52,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.5685,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318824,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.313467106129394 [kcal/mol] +Sf298: 74.07846567480361 [cal/(mol-K)] +C 13.05812962 10.68123987 10.68123987 +C 11.93240549 11.61302046 11.61302046 +C 14.240295 11.41208818 11.41208818 +C 10.70248781 11.5741114 11.5741114 +C 15.46935567 11.41062387 11.41062387 +H 12.68661174 9.94828724 9.94828724 +H 13.39013377 10.12476079 10.12476079 +H 12.1817797 12.3716968 12.3716968 +H 14.04776515 11.9733927 11.9733927 +H 9.93708758 12.27500912 12.27500912 +H 10.42095503 10.83491327 10.83491327 +H 15.7053666 10.8644679 10.8644679 +H 16.28538496 11.9455408 11.9455408 +""", +) + + +entry( + index = 553, + label = "[O-]N=[NH+]N=O", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.975691,0.0573437,-0.000101227,8.81845e-08,-2.96769e-11,13990.5,30.1548], Tmin=(298.15,'K'), Tmax=(733.336,'K')), NASAPolynomial(coeffs=[7.52374,0.0109833,-6.39958e-06,1.97773e-09,-2.88335e-13,12743.9,-8.21393], Tmin=(733.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(116.958,'kJ/mol'), Cp0=(0.00034491,'J/(mol*K)'), CpInf=(0.0013785,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.827226379080045 [kcal/mol] +Sf298: 75.3336110839677 [cal/(mol-K)] +O 9.77904321 12.732507 12.732507 +O 12.65761676 12.92211018 12.92211018 +N 11.30473986 11.12426719 11.12426719 +N 12.6121655 11.72690143 11.72690143 +N 9.94318618 11.55148873 11.55148873 +H 11.35579977 10.11869616 10.11869616 +""", +) + + +entry( + index = 554, + label = "CC(=C=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89639,0.0682843,-9.27897e-05,6.93908e-08,-2.09087e-11,-4667.4,37.2367], Tmin=(298.15,'K'), Tmax=(798.926,'K')), NASAPolynomial(coeffs=[5.36584,0.0269191,-1.51282e-05,4.58807e-09,-6.31358e-13,-5987.63,-0.769302], Tmin=(798.926,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.5283,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.339391443940798 [kcal/mol] +Sf298: 74.59029552030033 [cal/(mol-K)] +O 11.8629576 13.04996288 13.04996288 +N 14.28762288 10.62741545 10.62741545 +C 10.74100517 10.96353137 10.96353137 +C 11.99184835 11.72385533 11.72385533 +C 13.20275016 11.20087723 11.20087723 +H 10.96712177 9.93298614 9.93298614 +H 10.19777273 11.42167097 11.42167097 +H 10.07184845 10.95411704 10.95411704 +H 11.30360846 13.52619557 13.52619557 +H 14.87557905 10.59014482 10.59014482 +""", +) + + +entry( + index = 555, + label = "[O-]N=[NH+]CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47181,0.0657676,-7.54491e-05,4.97188e-08,-1.36649e-11,-2233.22,41.2887], Tmin=(298.15,'K'), Tmax=(849.454,'K')), NASAPolynomial(coeffs=[3.22083,0.0342526,-1.97988e-05,6.04353e-09,-8.11001e-13,-3370.24,10.0926], Tmin=(849.454,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-19.8887,'kJ/mol'), Cp0=(0.000344756,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.8313341705139499 [kcal/mol] +Sf298: 75.85124568624744 [cal/(mol-K)] +O 13.95036028 10.06216001 10.06216001 +N 12.82895333 11.92878224 11.92878224 +N 13.90736435 11.22573301 11.22573301 +C 11.74488311 11.42397737 11.42397737 +C 10.65192035 10.70255379 10.70255379 +H 12.19862399 10.74893085 10.74893085 +H 11.33847309 12.28644277 12.28644277 +H 9.86783788 10.35840309 10.35840309 +H 11.06401961 9.83745241 9.83745241 +H 10.19945567 11.36837229 11.36837229 +H 12.81395514 12.86574017 12.86574017 +""", +) + + +entry( + index = 556, + label = "C=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08309,0.0735115,-0.000101975,7.61485e-08,-2.28003e-11,5868.86,38.052], Tmin=(298.15,'K'), Tmax=(803.134,'K')), NASAPolynomial(coeffs=[6.08918,0.0278293,-1.66554e-05,5.32683e-09,-7.55037e-13,4395.54,-4.18811], Tmin=(803.134,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.0546,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241242,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.812691504202462 [kcal/mol] +Sf298: 76.4928141681688 [cal/(mol-K)] +O 16.4507979 10.88525184 10.88525184 +C 12.94264598 11.17124471 11.17124471 +C 14.04252012 10.33442312 10.33442312 +C 10.39698621 10.62451232 10.62451232 +C 11.66722116 10.8898593 10.8898593 +C 15.31833521 10.62590979 10.62590979 +H 13.84350328 9.42067467 9.42067467 +H 13.2135517 12.08349494 12.08349494 +H 9.83696939 10.96587965 10.96587965 +H 9.84861954 10.05108767 10.05108767 +""", +) + + +entry( + index = 557, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0735191,0.0401064,-4.67791e-05,3.19804e-08,-9.33553e-12,-27941.8,-1.74488], Tmin=(298.15,'K'), Tmax=(771.006,'K')), NASAPolynomial(coeffs=[3.09166,0.0244482,-1.63161e-05,5.63987e-09,-7.94596e-13,-28407.2,-15.5208], Tmin=(771.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.463,'kJ/mol'), Cp0=(0.0015331,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.647267733376296 [kcal/mol] +Sf298: 17.511838791176988 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01716674 1.63074304 12.56555492 +Pt 2.86023544 1.6530231 12.6467024 +Pt 5.64174721 1.65330015 12.61206055 +Pt 1.39981549 4.08739004 12.57589193 +Pt 4.25053119 4.09178789 12.61980703 +Pt 7.05893126 4.10488703 12.61013306 +Pt 2.82640571 6.56157738 12.57545658 +Pt 5.66782215 6.51555727 12.6446825 +Pt 8.48772644 6.5485871 12.59820948 +Pt 0.00183089 0.00854936 14.92122344 +Pt 2.82342419 0.01772702 14.94423538 +Pt 5.64134007 0.03461179 14.91692864 +Pt 1.41821087 2.46633656 14.92388837 +Pt 4.23065546 2.51990096 15.14435345 +Pt 7.13879603 2.43125516 14.84167595 +Pt 2.75909934 4.95962547 14.84393542 +Pt 5.61616284 4.89904595 15.13612593 +Pt 8.46783643 4.92590729 14.91698293 +O 6.03983326 3.04735236 17.35467599 +C 4.0223632 4.26817234 17.72939358 +C 4.98387895 3.67362521 16.71551374 +H 3.18715323 4.79268307 17.26325463 +H 3.61397384 3.46745099 18.35774553 +H 4.56084607 4.98482744 18.36244881 +H 5.9816004 3.16379451 18.31995213 +""", +) + + +entry( + index = 558, + label = "[O-]N=[NH+]OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {3,S} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7062,0.066698,-0.000113655,9.53969e-08,-3.09209e-11,921.05,32.088], Tmin=(298.15,'K'), Tmax=(759.599,'K')), NASAPolynomial(coeffs=[8.44279,0.0132518,-8.10904e-06,2.75969e-09,-4.30738e-13,-620.716,-14.0839], Tmin=(759.599,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(7.94376,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163731,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.057638990579826 [kcal/mol] +Sf298: 75.46954756239623 [cal/(mol-K)] +O 12.86127067 10.46823282 10.46823282 +O 13.61041944 10.20960986 10.20960986 +O 10.4295241 10.10275372 10.10275372 +N 11.98977502 11.44606318 11.44606318 +N 10.71516083 11.2536936 11.2536936 +H 12.3616164 12.38445523 12.38445523 +H 14.51751673 10.22892382 10.22892382 +""", +) + + +entry( + index = 559, + label = "C#CO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.718082,0.0433887,-8.01973e-05,7.26435e-08,-2.50688e-11,5773.96,24.1964], Tmin=(298.15,'K'), Tmax=(723.989,'K')), NASAPolynomial(coeffs=[6.16866,0.0053397,-1.3648e-06,5.22403e-11,-2.22758e-15,4776.78,-6.8038], Tmin=(723.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.5138,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.7326207991417 [kcal/mol] +Sf298: 59.74683677202764 [cal/(mol-K)] +O 10.58211541 10.04464255 10.04464255 +C 11.89308382 10.07323753 10.07323753 +C 13.09697381 10.10912069 10.10912069 +H 10.16976788 9.99018809 9.99018809 +H 14.1569724 10.11697588 10.11697588 +""", +) + + +entry( + index = 560, + label = "1Ou0p2c0{3,S}{6,S}{8,vdW}2Ou0p2c0{3,S}{7,S}3Cu0p0c0{1,S}{2,S}{4,S}{5,S}4Hu0p0c0{3,S}5Hu0p0c0{3,S}6Hu0p0c0{1,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,S} {7,S} +3 O u0 p2 c0 {4,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.308516,0.0351276,-3.87509e-05,2.53244e-08,-7.10475e-12,-54405.7,7.92036], Tmin=(298.15,'K'), Tmax=(796.587,'K')), NASAPolynomial(coeffs=[2.89948,0.0221172,-1.42516e-05,4.82076e-09,-6.69852e-13,-54818.5,-3.99028], Tmin=(796.587,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-452.158,'kJ/mol'), Cp0=(8.41027,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.41985134611161 [kcal/mol] +Sf298: 37.03118263768502 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00090176 1.62682349 12.59079673 +Pt 2.8269873 1.62511244 12.58872849 +Pt 5.66233681 1.62327513 12.59562624 +Pt 1.41247079 4.07502977 12.5905348 +Pt 4.25072513 4.08066743 12.6043024 +Pt 7.06903331 4.08068228 12.60777395 +Pt 2.82926594 6.52940122 12.59615808 +Pt 5.66014547 6.5238691 12.60614076 +Pt 8.49261641 6.52861348 12.59747886 +Pt -0.01078865 -0.01422897 14.91963897 +Pt 2.83120374 -0.01540389 14.91624648 +Pt 5.65859868 -0.02222577 14.92591885 +Pt 1.41053069 2.4300505 14.9225194 +Pt 4.23664568 2.41783507 14.90729132 +Pt 7.07890151 2.41995313 14.91881145 +Pt 2.81489209 4.88466323 14.91346008 +Pt 5.65968075 4.87349595 14.95223689 +Pt 8.49838022 4.88337868 14.91759713 +O 5.63152187 5.04690058 17.54647254 +O 4.88751321 4.30853444 19.66581012 +C 4.87410046 4.05553275 18.28305938 +H 3.8542799 3.99864306 17.88850107 +H 5.41024084 3.12392046 18.11149472 +H 5.16161842 5.89628112 17.58461238 +H 4.12480649 4.85270267 19.9033492 + + The two lowest frequencies, 12.7 and 36.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 561, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42514,0.0254146,-3.58632e-05,2.58335e-08,-7.271e-12,-987.978,4.41144], Tmin=(298.15,'K'), Tmax=(862.57,'K')), NASAPolynomial(coeffs=[2.45855,0.00740457,-4.54361e-06,1.62684e-09,-2.55078e-13,-1657.96,-13.7509], Tmin=(862.57,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.78278,'kJ/mol'), Cp0=(1.50684e-09,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.0990283442616213 [kcal/mol] +Sf298: 4.942156120785406 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04080688 1.650434 12.67437514 +Pt 2.79854745 1.61583762 12.55857133 +Pt 5.67344394 1.64230326 12.59712151 +Pt 1.43175225 4.08110165 12.57856816 +Pt 4.25892654 4.09222697 12.59710143 +Pt 7.08532556 4.09071444 12.60292066 +Pt 2.83695298 6.54174954 12.59741865 +Pt 5.65571881 6.49522157 12.67444101 +Pt 8.49711674 6.55516116 12.57862849 +Pt 0.03050818 0.01761785 14.95073231 +Pt 2.87359596 0.03227341 14.94011921 +Pt 5.69987779 0.02543718 14.92040879 +Pt 1.46475538 2.4725246 14.94005349 +Pt 4.20377945 2.4270811 14.83131401 +Pt 7.1636711 2.47180205 15.04225159 +Pt 2.87194381 4.92355384 14.92026426 +Pt 5.72245368 4.96807299 15.04215764 +Pt 8.59728132 4.96364815 14.86029898 +N 6.35129556 3.66688203 16.56388315 +H 5.6121467 3.24020163 17.11499794 +H 7.05413704 4.07274803 17.17565623 +""", +) + + +entry( + index = 562, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55765,0.023971,-3.02543e-05,1.98468e-08,-5.16283e-12,2955.03,5.05107], Tmin=(298.15,'K'), Tmax=(920.113,'K')), NASAPolynomial(coeffs=[1.93814,0.00877316,-5.47741e-06,1.89404e-09,-2.8477e-13,2311.75,-11.5229], Tmin=(920.113,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.8248,'kJ/mol'), Cp0=(5.75495e-10,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.60753143228505 [kcal/mol] +Sf298: 4.25633653210414 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01715905 1.64222353 12.6101032 +Pt 2.84228821 1.62757254 12.56837512 +Pt 5.6826432 1.64243965 12.6352709 +Pt 1.40070092 4.09651711 12.61055239 +Pt 4.23570975 4.08405275 12.58140333 +Pt 7.08026509 4.08516681 12.61998781 +Pt 2.82572222 6.54113631 12.59727578 +Pt 5.65827606 6.54929602 12.58161802 +Pt 8.49709271 6.51582181 12.63437242 +Pt -0.01549071 0.01260168 14.91940776 +Pt 2.82708904 -0.0018967 14.92051827 +Pt 5.65229179 0.00531304 14.9332456 +Pt 1.4650436 2.42249186 14.86556642 +Pt 4.24349461 2.45428827 14.91961107 +Pt 7.06835289 2.47861052 15.09209786 +Pt 2.81316796 4.9115701 14.91833779 +Pt 5.59663549 4.94089917 14.87088532 +Pt 8.46407041 4.89858074 15.09176502 +C 7.80642737 3.66575385 16.59610579 +H 7.02449718 4.11435735 17.2110951 +H 8.60023279 3.21266593 17.19266549 +""", +) + + +entry( + index = 563, + label = "COCON", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35418,0.0669074,-7.42169e-05,4.9432e-08,-1.40094e-11,-22206.6,41.1572], Tmin=(298.15,'K'), Tmax=(821.888,'K')), NASAPolynomial(coeffs=[2.70639,0.03741,-2.03793e-05,5.75973e-09,-7.24579e-13,-23202.7,13.1076], Tmin=(821.888,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-185.829,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00293024,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.332077475510566 [kcal/mol] +Sf298: 77.69894627912993 [cal/(mol-K)] +O 12.01979261 11.47697844 11.47697844 +O 14.25364005 11.67681575 11.67681575 +N 15.46219259 11.43510363 11.43510363 +C 13.11056175 11.21667995 11.21667995 +C 10.78173199 11.09516305 11.09516305 +H 13.01558087 11.7648544 11.7648544 +H 13.20519541 10.13314758 10.13314758 +H 10.60664114 11.63844734 11.63844734 +H 10.75171815 10.01701798 10.01701798 +H 10.0018495 11.34935433 11.34935433 +H 15.34361593 11.89909628 11.89909628 +H 15.48652401 10.4290849 10.4290849 +""", +) + + +entry( + index = 564, + label = "N=C=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34976,0.0692704,-8.09298e-05,5.59627e-08,-1.62156e-11,10990.9,40.7595], Tmin=(298.15,'K'), Tmax=(813.616,'K')), NASAPolynomial(coeffs=[3.45164,0.0358318,-1.92804e-05,5.44686e-09,-6.93255e-13,9884.15,9.34966], Tmin=(813.616,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.2653,'kJ/mol'), Cp0=(0.000344728,'J/(mol*K)'), CpInf=(0.00292931,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.75502662111346 [kcal/mol] +Sf298: 77.87137673788405 [cal/(mol-K)] +N 14.2653015 11.85381149 11.85381149 +C 11.08151847 13.43400621 13.43400621 +C 10.84882937 10.82864593 10.82864593 +C 11.73055605 12.05784114 12.05784114 +C 13.03996907 11.94792771 11.94792771 +H 9.9957185 13.32589984 13.32589984 +H 11.36618596 14.04111323 14.04111323 +H 11.34652021 13.99044212 13.99044212 +H 11.43398886 9.90886278 9.90886278 +H 10.22679137 10.82543989 10.82543989 +H 10.17313049 10.8128749 10.8128749 +H 14.80079797 11.80805331 11.80805331 +""", +) + + +entry( + index = 565, + label = "OC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.299784,0.0339384,-6.47345e-05,6.07292e-08,-2.17303e-11,-7542.41,23.1591], Tmin=(298.15,'K'), Tmax=(698.967,'K')), NASAPolynomial(coeffs=[4.89751,0.00419558,-9.0561e-07,-1.50166e-10,4.45111e-14,-8268.96,-0.0534274], Tmin=(698.967,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.12,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.088411715990336 [kcal/mol] +Sf298: 57.99333991775509 [cal/(mol-K)] +O 10.62227634 10.65041458 10.65041458 +N 13.02838263 10.13171863 10.13171863 +C 11.888873 10.3440204 10.3440204 +H 10.14688314 9.98807605 9.98807605 +""", +) + + +entry( + index = 566, + label = "N#CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0601545,0.0389898,-7.64775e-05,7.29416e-08,-2.65482e-11,26145.3,20.7946], Tmin=(298.15,'K'), Tmax=(686.121,'K')), NASAPolynomial(coeffs=[5.82984,0.0046521,-1.40892e-06,2.1297e-12,2.83555e-14,25337,-5.40252], Tmin=(686.121,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(218.276,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904824,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 54.28108217051886 [kcal/mol] +Sf298: 58.15786188342796 [cal/(mol-K)] +N 13.66562527 10.6367222 10.6367222 +N 10.0458046 9.95278994 9.95278994 +C 12.52463329 10.42716548 10.42716548 +C 11.18466774 10.17091237 10.17091237 +""", +) + + +entry( + index = 567, + label = "C=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81777,0.069598,-0.000101211,7.72758e-08,-2.33626e-11,3543.44,36.7202], Tmin=(298.15,'K'), Tmax=(801.033,'K')), NASAPolynomial(coeffs=[6.52617,0.0229403,-1.38435e-05,4.56631e-09,-6.71066e-13,2046.43,-6.28622], Tmin=(801.033,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.8592,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.020711247654805 [kcal/mol] +Sf298: 74.6176535895138 [cal/(mol-K)] +O 13.8681564 12.16784876 12.16784876 +O 15.02907453 12.18782515 12.18782515 +C 12.90586955 11.34467867 11.34467867 +C 10.39196204 12.0619962 12.0619962 +C 11.64970576 11.7341992 11.7341992 +H 13.24205366 10.36578248 10.36578248 +H 9.84664135 11.92952319 11.92952319 +H 9.84627709 12.49184992 12.49184992 +H 15.75666392 12.12401102 12.12401102 +""", +) + + +entry( + index = 568, + label = "CCON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31015,0.0806629,-8.81642e-05,5.6622e-08,-1.5409e-11,-538.692,45.3016], Tmin=(298.15,'K'), Tmax=(849.825,'K')), NASAPolynomial(coeffs=[3.20764,0.0452768,-2.57035e-05,7.6217e-09,-9.93737e-13,-1816.42,10.2562], Tmin=(849.825,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.15515,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.1564245872721552 [kcal/mol] +Sf298: 82.14765357672952 [cal/(mol-K)] +O 12.64302558 12.10060061 12.10060061 +N 14.56484979 11.01360756 11.01360756 +N 14.03198685 12.1353769 12.1353769 +C 12.0170998 10.78954801 10.78954801 +C 10.52740958 11.03721518 11.03721518 +C 16.01877486 11.11372391 11.11372391 +H 12.43707323 10.26648004 10.26648004 +H 12.2505487 10.2037018 10.2037018 +H 10.14659773 11.60576019 11.60576019 +H 10.29825542 11.586332 11.586332 +H 10.00240017 10.07955815 10.07955815 +H 16.50277103 10.6363788 10.6363788 +H 16.35663518 12.14743577 12.14743577 +H 16.28308099 10.5453422 10.5453422 +""", +) + + +entry( + index = 569, + label = "CCC=CN", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44669,0.0752513,-7.65274e-05,4.60231e-08,-1.18121e-11,-249.761,44.5829], Tmin=(298.15,'K'), Tmax=(890.657,'K')), NASAPolynomial(coeffs=[2.38154,0.0445851,-2.48807e-05,7.36481e-09,-9.60995e-13,-1466.08,12.4314], Tmin=(890.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.03636,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.3380606602350693 [kcal/mol] +Sf298: 76.8241257461467 [cal/(mol-K)] +N 15.37787721 12.0441368 12.0441368 +C 11.7159689 10.8893109 10.8893109 +C 11.01227336 12.24441093 12.24441093 +C 13.21145984 10.9248102 10.9248102 +C 13.97541172 12.02245091 12.02245091 +H 11.26327373 10.31868618 10.31868618 +H 11.49147898 10.30477543 10.30477543 +H 9.93856321 12.10444834 12.10444834 +H 11.15246397 12.83910945 12.83910945 +H 11.38619077 12.825813 12.825813 +H 13.69974634 9.95217475 9.95217475 +H 13.54024575 13.01486495 13.01486495 +H 15.76328256 12.81862781 12.81862781 +H 15.80073976 11.17032061 11.17032061 +""", +) + + +entry( + index = 570, + label = "CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69968,0.0734493,-6.42875e-05,3.37692e-08,-7.84403e-12,-4574.56,46.1664], Tmin=(298.15,'K'), Tmax=(942.653,'K')), NASAPolynomial(coeffs=[0.721271,0.0504467,-2.76852e-05,7.88363e-09,-9.79076e-13,-5596.59,20.3335], Tmin=(942.653,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.3062,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370506,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.394772753967629 [kcal/mol] +Sf298: 76.92018726293364 [cal/(mol-K)] +C 14.48977704 10.97695456 10.97695456 +C 15.60922728 11.91349058 11.91349058 +C 10.74786555 12.15788072 12.15788072 +C 13.12909411 11.38414445 11.38414445 +C 12.09475639 11.73461715 11.73461715 +H 14.71139143 9.96069954 9.96069954 +H 14.49271192 10.93746121 10.93746121 +H 16.58802285 11.56153259 11.56153259 +H 15.62722432 11.96235571 11.96235571 +H 15.46144662 12.92816323 12.92816323 +H 9.96044368 11.47803057 11.47803057 +H 10.72442674 12.17912685 12.17912685 +H 10.48131398 13.15499437 13.15499437 +H 13.00589729 11.41001636 11.41001636 +H 12.21511895 11.70999084 11.70999084 +""", +) + + +entry( + index = 571, + label = "COCOCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {5,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.42337,0.0941272,-9.53268e-05,5.70476e-08,-1.46822e-11,-62791.8,52.7254], Tmin=(298.15,'K'), Tmax=(881.417,'K')), NASAPolynomial(coeffs=[2.67871,0.0573567,-3.27468e-05,9.71206e-09,-1.25546e-12,-64219.9,14.6607], Tmin=(881.417,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-524.408,'kJ/mol'), Cp0=(0.000345035,'J/(mol*K)'), CpInf=(0.00422377,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -121.14767422487762 [kcal/mol] +Sf298: 91.64888721943886 [cal/(mol-K)] +O 14.12592296 10.98776169 10.98776169 +O 11.88656351 11.08182445 11.08182445 +O 17.35552058 11.79484519 11.79484519 +C 15.39051567 10.75499339 10.75499339 +C 16.05383839 12.04808896 12.04808896 +C 13.06555638 11.22235063 11.22235063 +C 10.73201965 11.5025397 11.5025397 +H 16.0154504 10.29465781 10.29465781 +H 15.29304336 10.04453699 10.04453699 +H 16.09652977 12.77447546 12.77447546 +H 15.48121511 12.4936474 12.4936474 +H 13.09541114 10.4847222 10.4847222 +H 13.11480782 12.24049462 12.24049462 +H 10.57424582 10.89190954 10.89190954 +H 10.80710106 12.55709378 12.55709378 +H 9.88311855 11.376506 11.376506 +H 17.95336378 11.56708455 11.56708455 +""", +) + + +entry( + index = 572, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.510648,0.0128813,-2.15032e-05,1.75603e-08,-5.48864e-12,-21186.9,5.07518], Tmin=(298.15,'K'), Tmax=(789.456,'K')), NASAPolynomial(coeffs=[2.61074,0.00224163,-1.28914e-06,4.91765e-10,-8.39871e-14,-21518.5,-4.56024], Tmin=(789.456,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.233,'kJ/mol'), Cp0=(8.31476,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.97694779144627 [kcal/mol] +Sf298: 21.883761287318457 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00058495 1.64088717 12.58539444 +Pt 2.82955786 1.64088056 12.58483698 +Pt 5.66176045 1.64062702 12.5905899 +Pt 1.41538448 4.08939535 12.58246228 +Pt 4.25851019 4.0993173 12.62366093 +Pt 7.06603861 4.09955331 12.62508147 +Pt 2.83063541 6.54498968 12.59262927 +Pt 5.66183593 6.52894996 12.63827976 +Pt 8.49240439 6.54479877 12.59221094 +Pt -0.01538528 0.03875719 14.91288484 +Pt 2.84007989 0.03863458 14.91108595 +Pt 5.66001551 0.01789426 14.9186701 +Pt 1.41212163 2.47166789 14.92211248 +Pt 4.23508296 2.45692624 14.90596079 +Pt 7.08382986 2.45691286 14.90513955 +Pt 2.80818403 4.92000622 14.90735884 +Pt 5.64984415 4.9391586 15.03219196 +Pt 8.51052843 4.92044447 14.90311075 +O 5.7439227 4.88457618 17.03589867 +H 4.82930687 4.929829 17.36179473 + + The two lowest frequencies, 66.2 and 89.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 573, + label = "CN=NC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79777,0.0708173,-9.73359e-05,7.34924e-08,-2.2424e-11,6946.2,37.9909], Tmin=(298.15,'K'), Tmax=(787.308,'K')), NASAPolynomial(coeffs=[5.56183,0.028352,-1.64422e-05,5.00474e-09,-6.79936e-13,5629.69,-0.341509], Tmin=(787.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.1788,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.956102698161242 [kcal/mol] +Sf298: 78.37044212148861 [cal/(mol-K)] +O 15.45798665 12.92944762 12.92944762 +N 12.1735381 12.20428479 12.20428479 +N 12.58875007 11.05840071 11.05840071 +C 10.73456257 12.21633683 12.21633683 +C 13.9693817 10.93014087 10.93014087 +C 14.80281505 11.96933321 11.96933321 +H 10.58609641 12.5830217 12.5830217 +H 10.26680395 12.93988469 12.93988469 +H 10.27632558 11.23121876 11.23121876 +H 14.3299339 9.95299025 9.95299025 +""", +) + + +entry( + index = 574, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.62975,0.0139676,-2.38282e-05,2.12973e-08,-7.63874e-12,-31771.7,-8.62968], Tmin=(298.15,'K'), Tmax=(665.833,'K')), NASAPolynomial(coeffs=[3.0839,0.00523191,-4.1484e-06,1.593e-09,-2.40452e-13,-31965.3,-15.0537], Tmin=(665.833,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.76,'kJ/mol'), Cp0=(1.0319e-07,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.280746765591914 [kcal/mol] +Sf298: 7.814311392909628 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0119003 1.64144706 12.60800507 +Pt 2.84320329 1.64146055 12.60796203 +Pt 5.66248667 1.6418724 12.61477127 +Pt 1.41565271 4.08452011 12.58634707 +Pt 4.25318612 4.08279274 12.61477113 +Pt 7.07179743 4.08276811 12.61480849 +Pt 2.83289064 6.53935078 12.5863719 +Pt 5.66249575 6.52459016 12.60804834 +Pt 8.49210159 6.5393849 12.58638723 +Pt -0.00123432 -0.00088988 14.91700927 +Pt 2.83247145 -0.00086203 14.91703184 +Pt 5.66251257 -0.02410317 14.90701224 +Pt 1.41563843 2.45318987 14.91697526 +Pt 4.22105675 2.43688873 15.02405071 +Pt 7.10395257 2.43683778 15.02410408 +Pt 2.81054141 4.91559004 14.90698863 +Pt 5.6624903 4.93349689 15.02412483 +Pt 8.51448162 4.91561526 14.90701747 +O 5.66243763 3.26900707 17.52525241 +C 5.66249213 3.26915196 16.33446818 +""", +) + + +entry( + index = 575, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91741,0.050755,-4.86301e-05,2.48904e-08,-5.22914e-12,-2152.08,15.29], Tmin=(298.15,'K'), Tmax=(1080.08,'K')), NASAPolynomial(coeffs=[2.246,0.0279401,-1.69601e-05,5.35184e-09,-7.08806e-13,-3484.11,-14.9227], Tmin=(1080.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.1261,'kJ/mol'), Cp0=(0.00125477,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.8778864199174556 [kcal/mol] +Sf298: 12.2154964628515 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01217546 1.63808028 12.61015825 +Pt 2.83861324 1.63991753 12.59407755 +Pt 5.66665885 1.6372165 12.64795887 +Pt 1.41376231 4.08751379 12.59400545 +Pt 4.23535329 4.0598487 12.63319027 +Pt 7.07501159 4.07422861 12.61509056 +Pt 2.79645124 6.54746768 12.63728757 +Pt 5.63863176 6.52413267 12.55511119 +Pt 8.50455973 6.54477234 12.60033309 +Pt -0.00169431 -0.0130587 14.90495111 +Pt 2.76959378 -0.03692158 14.84847878 +Pt 5.65579767 0.03676703 15.11246081 +Pt 1.43463189 2.45399277 14.90133577 +Pt 4.26071417 2.43615298 15.0663704 +Pt 7.14650131 2.49254745 15.05225723 +Pt 2.82989723 4.90935325 14.9336183 +Pt 5.65365863 4.90480588 14.91306899 +Pt 8.50481808 4.92457973 14.90790395 +C 5.7784858 1.8439535 17.64188165 +C 7.12193442 2.3685874 17.13746291 +C 4.85975474 1.21262499 16.62043882 +H 5.2059111 2.6575828 18.11025148 +H 5.94829579 1.09994059 18.43665225 +H 7.35238103 3.36620853 17.51187918 +H 7.93951496 1.691328 17.38750058 +H 4.00769511 0.72354656 17.1023167 +""", +) + + +entry( + index = 576, + label = "C=C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53056,0.0612356,-8.70905e-05,6.53963e-08,-1.95644e-11,25077.7,35.8189], Tmin=(298.15,'K'), Tmax=(805.162,'K')), NASAPolynomial(coeffs=[5.41476,0.0217603,-1.35427e-05,4.4943e-09,-6.52974e-13,23798.4,-0.790164], Tmin=(805.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(207.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189621,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.45056196088369 [kcal/mol] +Sf298: 72.17850988361819 [cal/(mol-K)] +O 13.69485549 13.05944863 13.05944863 +N 14.02388941 11.91284151 11.91284151 +C 12.94032691 10.97861657 10.97861657 +C 10.45415533 11.76735515 11.76735515 +C 11.6667627 11.30152809 11.30152809 +H 13.32403953 10.00117676 10.00117676 +H 9.98195183 12.22607432 12.22607432 +H 9.87250761 11.70008983 11.70008983 +""", +) + + +entry( + index = 577, + label = "C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09037,0.0712928,-7.39915e-05,4.5339e-08,-1.18428e-11,11902.7,43.0113], Tmin=(298.15,'K'), Tmax=(877.489,'K')), NASAPolynomial(coeffs=[2.39222,0.041741,-2.34731e-05,6.95647e-09,-9.07077e-13,10765.1,12.5841], Tmin=(877.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(97.2228,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318829,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.391005569818038 [kcal/mol] +Sf298: 75.60251105969192 [cal/(mol-K)] +C 11.80289028 11.35195248 11.35195248 +C 10.73754659 11.85974974 11.85974974 +C 13.14108716 11.11713219 11.11713219 +C 15.39961502 12.15834804 12.15834804 +C 14.27106056 11.64045153 11.64045153 +H 11.45890558 10.40939354 10.40939354 +H 11.92686693 12.06144262 12.06144262 +H 10.57357477 11.14697678 11.14697678 +H 11.0392353 12.81027345 12.81027345 +H 9.78383736 12.01015384 12.01015384 +H 13.14962278 10.45997613 10.45997613 +H 15.75706369 13.11195331 13.11195331 +H 16.02376872 11.65145653 11.65145653 +""", +) + + +entry( + index = 578, + label = "NC=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.35879,0.0550471,-7.66591e-05,5.7769e-08,-1.73777e-11,20769,33.9929], Tmin=(298.15,'K'), Tmax=(803.899,'K')), NASAPolynomial(coeffs=[4.69424,0.0199551,-1.11848e-05,3.475e-09,-4.94102e-13,19635,1.50527], Tmin=(803.899,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(172.088,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189551,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.598964789885294 [kcal/mol] +Sf298: 67.6251016497992 [cal/(mol-K)] +N 10.30691774 11.67067225 11.67067225 +N 13.85596017 11.86719329 11.86719329 +C 11.50545652 10.89458512 10.89458512 +C 12.7305837 11.36713938 11.36713938 +H 11.37701666 9.83595012 9.83595012 +H 10.49404236 12.65875527 12.65875527 +H 9.67801267 11.36945349 11.36945349 +H 14.40918844 11.90823445 11.90823445 +""", +) + + +entry( + index = 579, + label = "CC=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4642,0.0721165,-9.1555e-05,6.47224e-08,-1.86405e-11,-14803.3,40.8076], Tmin=(298.15,'K'), Tmax=(826.108,'K')), NASAPolynomial(coeffs=[4.84538,0.0318811,-1.84969e-05,5.76398e-09,-7.98059e-13,-16176.2,2.30619], Tmin=(826.108,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.207,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267145,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.47413859475224 [kcal/mol] +Sf298: 77.5635241845547 [cal/(mol-K)] +O 13.73051864 12.2524006 12.2524006 +O 15.06158574 12.48155337 12.48155337 +C 10.87182025 12.18765561 12.18765561 +C 11.85409615 11.06540218 11.06540218 +C 13.1700099 11.12271082 11.12271082 +H 11.36469988 13.14458322 13.14458322 +H 10.25543579 12.25919438 12.25919438 +H 10.18547543 12.01326342 12.01326342 +H 11.46734881 10.09249743 10.09249743 +H 13.84808857 10.28418773 10.28418773 +H 14.80195178 13.1790101 13.1790101 +""", +) + + +entry( + index = 580, + label = "CCC=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46184,0.0774524,-7.88313e-05,4.72855e-08,-1.21759e-11,-21693.1,46.2299], Tmin=(298.15,'K'), Tmax=(881.847,'K')), NASAPolynomial(coeffs=[2.27103,0.0469092,-2.68723e-05,8.0007e-09,-1.0376e-12,-22880.4,14.595], Tmin=(881.847,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.281,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344698,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.12480951026127 [kcal/mol] +Sf298: 81.04637021160073 [cal/(mol-K)] +O 16.57982154 11.63496441 11.63496441 +C 11.96596035 10.66531555 10.66531555 +C 10.8245356 11.68160932 11.68160932 +C 13.30645081 11.32304128 11.32304128 +C 14.32579465 11.11413573 11.11413573 +C 15.60598465 11.80953861 11.80953861 +H 11.80073276 10.13413127 10.13413127 +H 11.94434461 9.91633685 9.91633685 +H 10.92284325 12.1991893 12.1991893 +H 9.85703781 11.17631329 11.17631329 +H 10.82792463 12.43311737 12.43311737 +H 13.44756431 12.04891559 12.04891559 +H 14.24779334 10.40600927 10.40600927 +H 15.64654758 12.537254 12.537254 +""", +) + + +entry( + index = 581, + label = "CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.92509,0.0743608,-6.49807e-05,3.34733e-08,-7.54648e-12,-31950.7,47.3885], Tmin=(298.15,'K'), Tmax=(971.339,'K')), NASAPolynomial(coeffs=[0.874807,0.0504695,-2.80751e-05,8.13596e-09,-1.02326e-12,-33077.1,19.5778], Tmin=(971.339,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.114,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370545,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.86287392528522 [kcal/mol] +Sf298: 77.27148811972069 [cal/(mol-K)] +O 14.74496374 11.78617575 11.78617575 +C 12.5525472 12.34655181 12.34655181 +C 11.90839689 10.95384612 10.95384612 +C 14.07714493 12.34983756 12.34983756 +C 10.37930201 10.99976813 10.99976813 +H 12.28463254 10.35742836 10.35742836 +H 12.2156252 10.43254739 10.43254739 +H 12.27207787 12.8699896 12.8699896 +H 12.15517435 12.93828131 12.93828131 +H 14.44405758 13.37649012 13.37649012 +H 14.39272157 11.83298021 11.83298021 +H 9.95057811 9.99584057 9.99584057 +H 9.96619504 11.56729108 11.56729108 +H 10.04352238 11.47882162 11.47882162 +H 14.53983856 10.84372436 10.84372436 +""", +) + + +entry( + index = 582, + label = "NN=NO", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.31772,0.0550448,-8.15351e-05,6.20927e-08,-1.85673e-11,8073.81,33.3449], Tmin=(298.15,'K'), Tmax=(811.801,'K')), NASAPolynomial(coeffs=[5.50822,0.0164852,-1.02892e-05,3.58614e-09,-5.50408e-13,6803.14,-2.7793], Tmin=(811.801,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(66.5825,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.325383157218486 [kcal/mol] +Sf298: 66.44183288146588 [cal/(mol-K)] +O 13.50989606 11.37345629 11.37345629 +N 11.03084486 11.22706302 11.22706302 +N 11.73508942 10.08626193 10.08626193 +N 12.97205226 10.07231232 10.07231232 +H 10.06755831 11.0120006 11.0120006 +H 11.47670149 11.9080318 11.9080318 +H 14.45332752 11.16511325 11.16511325 +""", +) + + +entry( + index = 583, + label = "CC(=O)CN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50481,0.0706277,-8.3101e-05,5.70264e-08,-1.62992e-11,-25393.3,41.6443], Tmin=(298.15,'K'), Tmax=(824.841,'K')), NASAPolynomial(coeffs=[3.69603,0.0357098,-1.96055e-05,5.7101e-09,-7.4676e-13,-26581.3,8.29061], Tmin=(824.841,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.348,'kJ/mol'), Cp0=(0.000344765,'J/(mol*K)'), CpInf=(0.00292981,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.55396138104246 [kcal/mol] +Sf298: 78.50491664089245 [cal/(mol-K)] +O 12.29926776 12.17776392 12.17776392 +N 10.00492451 11.5351967 11.5351967 +C 11.350555 11.16373809 11.16373809 +C 13.89398196 11.10127865 11.10127865 +C 12.49729893 11.54655053 11.54655053 +H 11.57587037 11.61271834 11.61271834 +H 11.39883827 10.08011302 10.08011302 +H 13.92882267 10.65355304 10.65355304 +H 14.2483586 10.36857912 10.36857912 +H 14.57190617 11.95470476 11.95470476 +H 9.98178082 12.52771163 12.52771163 +H 9.77564074 11.0650241 11.0650241 +""", +) + + +entry( + index = 584, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95363,0.0322979,-4.0203e-05,2.6082e-08,-6.78778e-12,679.604,6.27838], Tmin=(298.15,'K'), Tmax=(901.154,'K')), NASAPolynomial(coeffs=[2.1947,0.0138872,-9.56204e-06,3.41731e-09,-5.00993e-13,-68.1609,-13.3038], Tmin=(901.154,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.78192,'kJ/mol'), Cp0=(7.70398e-10,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.4345430984015453 [kcal/mol] +Sf298: 6.368496255011941 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02579301 1.62802066 12.60757703 +Pt 2.84598606 1.63667256 12.644267 +Pt 5.65752658 1.6342131 12.61925263 +Pt 1.40688967 4.07075213 12.58658479 +Pt 4.24926131 4.07340622 12.61729391 +Pt 7.06551803 4.07301183 12.61129108 +Pt 2.82101111 6.52696561 12.58046768 +Pt 5.64913121 6.5118419 12.60686712 +Pt 8.48116726 6.52962095 12.58708022 +Pt -0.03391984 -0.03002376 14.92031359 +Pt 2.77827125 -0.05898993 14.92522847 +Pt 5.63750721 -0.04903244 14.89357092 +Pt 1.34676026 2.4177368 14.9249041 +Pt 4.07811988 2.34463346 15.0350605 +Pt 7.10325151 2.40060507 15.03729297 +Pt 2.78590573 4.89023607 14.89171258 +Pt 5.64048922 4.93663254 15.03094543 +Pt 8.49772114 4.89431387 14.90875804 +C 4.79678539 2.77038645 17.09239062 +C 5.65697464 3.26079153 16.08934388 +H 4.12626262 3.4524415 17.60639615 +H 5.04653872 1.85365239 17.6182133 +""", +) + + +entry( + index = 585, + label = "COCON=NC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.57207,0.0904925,-0.00010357,6.89972e-08,-1.93158e-11,-17951.2,47.6333], Tmin=(298.15,'K'), Tmax=(832.877,'K')), NASAPolynomial(coeffs=[4.20319,0.048349,-2.76712e-05,8.24648e-09,-1.08095e-12,-19413,6.90237], Tmin=(832.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-150.893,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00370418,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.958829653551728 [kcal/mol] +Sf298: 88.47931105863987 [cal/(mol-K)] +O 11.43437511 11.54116225 11.54116225 +O 13.01266368 11.72690018 11.72690018 +N 15.06607843 12.38631457 12.38631457 +N 14.2456151 11.58899249 11.58899249 +C 12.00347805 10.92781638 10.92781638 +C 10.67889119 12.72363499 12.72363499 +C 16.36448698 12.28686737 12.28686737 +H 11.26451295 10.76751138 10.76751138 +H 12.43638513 9.99015648 9.99015648 +H 9.90960776 12.51129528 12.51129528 +H 10.20193474 13.03036429 13.03036429 +H 11.32695739 13.52494825 13.52494825 +H 16.37627746 11.52451572 11.52451572 +H 17.12032844 12.0683274 12.0683274 +H 16.58709907 13.26898939 13.26898939 +""", +) + + +entry( + index = 586, + label = "CC(N=C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37507,0.0709947,-6.55913e-05,3.63318e-08,-8.81643e-12,556.056,44.0825], Tmin=(298.15,'K'), Tmax=(915.755,'K')), NASAPolynomial(coeffs=[1.16092,0.0468139,-2.59838e-05,7.49798e-09,-9.44934e-13,-457.878,17.8617], Tmin=(915.755,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(2.59284,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344674,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.762740881791615 [kcal/mol] +Sf298: 74.92650519496414 [cal/(mol-K)] +N 13.0677295 11.69328865 11.69328865 +C 12.03812014 11.84250783 11.84250783 +C 10.99344729 10.7354938 10.7354938 +C 11.40094071 13.23077167 13.23077167 +C 14.27108135 11.521976 11.521976 +H 12.48497349 11.75547571 11.75547571 +H 10.2010244 10.84073163 10.84073163 +H 10.54796747 10.79385795 10.79385795 +H 11.44627961 9.74827375 9.74827375 +H 10.61231142 13.35676684 13.35676684 +H 10.963884 13.3519277 13.3519277 +H 12.14309447 14.01795495 14.01795495 +H 14.58588944 11.47772121 11.47772121 +H 15.04880049 11.41668333 11.41668333 +""", +) + + +entry( + index = 587, + label = "CCCC(C)=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.07012,0.0845498,-8.16234e-05,4.69669e-08,-1.17263e-11,-33449.3,48.9409], Tmin=(298.15,'K'), Tmax=(899.947,'K')), NASAPolynomial(coeffs=[1.88479,0.0536377,-3.01009e-05,8.80041e-09,-1.12406e-12,-34701.1,16.1206], Tmin=(899.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.394,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396402,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.27059168157392 [kcal/mol] +Sf298: 83.49988866757884 [cal/(mol-K)] +O 13.77108913 12.15454076 12.15454076 +C 11.89824534 10.68470703 10.68470703 +C 13.30659321 11.04204671 11.04204671 +C 10.92876428 11.87270404 11.87270404 +C 15.53777907 12.26458266 12.26458266 +C 14.15275177 11.85610105 11.85610105 +H 11.95890658 10.27297896 10.27297896 +H 11.50655026 9.89052453 9.89052453 +H 13.26873566 11.59063864 11.59063864 +H 13.88579111 10.13596989 10.13596989 +H 11.25835676 12.66400295 12.66400295 +H 9.92773568 11.56285698 11.56285698 +H 10.84587035 12.29551266 12.29551266 +H 15.61265088 13.35372112 13.35372112 +H 16.28301124 11.87467198 11.87467198 +H 15.76189663 11.91246417 11.91246417 +""", +) + + +entry( + index = 588, + label = "CCC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,T} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03542,0.071061,-9.13849e-05,6.69221e-08,-2.01239e-11,-12902.6,39.4463], Tmin=(298.15,'K'), Tmax=(793.174,'K')), NASAPolynomial(coeffs=[4.6574,0.0322658,-1.80177e-05,5.25642e-09,-6.87513e-13,-14123,4.11539], Tmin=(793.174,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.064,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.0026715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.526171646708317 [kcal/mol] +Sf298: 79.13524181076708 [cal/(mol-K)] +O 12.65726133 13.36440669 13.36440669 +N 14.26398084 10.35142651 10.35142651 +C 11.59714277 11.92781811 11.92781811 +C 10.57210159 10.89381056 10.89381056 +C 12.59364382 12.29231326 12.29231326 +C 13.53299098 11.20906625 11.20906625 +H 12.14389745 11.5112275 11.5112275 +H 11.10455218 12.8495856 12.8495856 +H 10.01336694 11.28980201 11.28980201 +H 9.86535514 10.65713373 10.65713373 +H 11.05920947 9.96695143 9.96695143 +""", +) + + +entry( + index = 589, + label = "C=CCCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.87612,0.0850874,-7.69259e-05,3.94975e-08,-8.66207e-12,7021.04,51.6416], Tmin=(298.15,'K'), Tmax=(1006.39,'K')), NASAPolynomial(coeffs=[1.72069,0.054895,-3.19277e-05,9.69103e-09,-1.25824e-12,5491.87,14.9425], Tmin=(1006.39,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(55.325,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039641,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.7784319495993 [kcal/mol] +Sf298: 80.35565910662633 [cal/(mol-K)] +C 13.86618662 11.06579028 11.06579028 +C 13.06870304 12.34739129 12.34739129 +C 15.34469967 11.3189406 11.3189406 +C 11.57438471 12.19311402 12.19311402 +C 16.24726698 10.75580579 10.75580579 +C 10.87044232 11.06605282 11.06605282 +H 13.65087743 10.31528874 10.31528874 +H 13.53391055 10.65114893 10.65114893 +H 13.30200645 13.10189277 13.10189277 +H 13.4242138 12.78374485 12.78374485 +H 15.68046592 12.02446555 12.02446555 +H 11.03641331 13.11926106 13.11926106 +H 15.95951844 10.04777229 10.04777229 +H 17.30410195 10.97728637 10.97728637 +H 9.79099031 11.0740227 11.0740227 +H 11.33276196 10.10539733 10.10539733 +""", +) + + +entry( + index = 590, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69864,0.0545095,-6.09043e-05,4.10803e-08,-1.1775e-11,-44866.1,37.0174], Tmin=(298.15,'K'), Tmax=(815.757,'K')), NASAPolynomial(coeffs=[2.27068,0.0301445,-1.61056e-05,4.47179e-09,-5.56585e-13,-45676.9,14.0549], Tmin=(815.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.979,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241256,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.86433265708504 [kcal/mol] +Sf298: 70.58901968543465 [cal/(mol-K)] +O 12.27401456 11.90071592 11.90071592 +O 10.02706177 11.43021249 11.43021249 +C 11.22339627 11.02149473 11.02149473 +C 13.53214288 11.53615442 11.53615442 +H 11.15209355 11.0201347 11.0201347 +H 11.41517557 10.00301516 10.00301516 +H 14.25580783 12.2722967 12.2722967 +H 13.84559752 10.53793383 10.53793383 +H 13.49897335 11.54913763 11.54913763 +H 9.81680736 12.31810304 12.31810304 +""", +) + + +entry( + index = 591, + label = "COC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35643,0.0742562,-6.88592e-05,3.93797e-08,-9.98044e-12,-29747.3,44.9465], Tmin=(298.15,'K'), Tmax=(881.455,'K')), NASAPolynomial(coeffs=[1.11939,0.0494041,-2.6562e-05,7.38516e-09,-9.04934e-13,-30712.5,19.2205], Tmin=(881.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.251,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.2039227744109 [kcal/mol] +Sf298: 78.5464917231032 [cal/(mol-K)] +O 13.05541181 12.04959377 12.04959377 +C 12.049843 11.86037936 11.86037936 +C 11.22534807 10.59242404 10.59242404 +C 11.18536093 13.11589661 13.11589661 +C 14.17044655 11.17078836 11.17078836 +H 12.55576026 11.78012473 11.78012473 +H 10.73708206 10.63940857 10.63940857 +H 11.84150106 9.69212982 9.69212982 +H 10.45478872 10.49452552 10.49452552 +H 10.40445215 13.05271852 13.05271852 +H 10.7083362 13.23189127 13.23189127 +H 11.79081923 14.00256874 14.00256874 +H 13.90487548 10.12776403 10.12776403 +H 14.89457703 11.50550549 11.50550549 +H 14.63062967 11.22008737 11.22008737 +""", +) + + +entry( + index = 592, + label = "C=COC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7684,0.0637275,-7.28224e-05,4.56668e-08,-1.17596e-11,-9890.59,41.3185], Tmin=(298.15,'K'), Tmax=(901.514,'K')), NASAPolynomial(coeffs=[3.36843,0.0320538,-2.01089e-05,6.6759e-09,-9.44386e-13,-11177.1,7.62906], Tmin=(901.514,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.8849,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241331,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.37181027033354 [kcal/mol] +Sf298: 71.51269742704521 [cal/(mol-K)] +O 12.25380039 12.28817141 12.28817141 +N 10.58463035 11.01430488 11.01430488 +C 13.06460009 11.1719411 11.1719411 +C 11.03065503 12.12777692 12.12777692 +C 14.29321811 11.3288139 11.3288139 +H 12.61558376 10.22795576 10.22795576 +H 14.91998964 10.46043938 10.46043938 +H 14.69507772 12.30205669 12.30205669 +H 10.54454004 13.10278029 13.10278029 +H 9.65600189 11.12821535 11.12821535 +""", +) + + +entry( + index = 593, + label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.349872,0.0359849,-5.39541e-05,4.46676e-08,-1.50355e-11,-22958.3,-1.73634], Tmin=(298.15,'K'), Tmax=(706.042,'K')), NASAPolynomial(coeffs=[3.95505,0.01556,-1.05608e-05,3.69396e-09,-5.27195e-13,-23467.3,-17.8743], Tmin=(706.042,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.863,'kJ/mol'), Cp0=(0.453637,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.0252837243572 [kcal/mol] +Sf298: 17.783720849550914 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00336791 1.63273269 12.59699972 +Pt 2.82846475 1.63427334 12.58751638 +Pt 5.65853827 1.63614735 12.58554832 +Pt 1.39486911 4.09218417 12.62670027 +Pt 4.24628256 4.08195582 12.5834902 +Pt 7.09270847 4.09650012 12.63630629 +Pt 2.82733266 6.5376427 12.59211181 +Pt 5.65799631 6.53821582 12.59695137 +Pt 8.48790774 6.52089069 12.62866866 +Pt -0.01171292 -0.00432145 14.92526863 +Pt 2.81049808 0.01399021 14.91798403 +Pt 5.65784723 0.01499055 14.90737718 +Pt 1.41445478 2.43266233 14.91939664 +Pt 4.23788242 2.44686369 14.92868456 +Pt 7.05921356 2.43003581 14.91584413 +Pt 2.84010154 4.89281062 14.89955702 +Pt 5.63056047 4.90034361 14.91435944 +Pt 8.47964361 4.90064952 15.08830795 +O 10.41043181 5.86316144 18.22214066 +C 8.31444641 4.82958719 17.26027713 +C 9.4593303 5.39475926 17.76961485 +H 8.23704597 3.77599041 17.53974067 +H 7.4314362 5.41230775 17.53236577 +""", +) + + +entry( + index = 594, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.892755,0.025381,-2.46213e-05,1.32047e-08,-2.92543e-12,-4997.16,10.4743], Tmin=(298.15,'K'), Tmax=(1034.38,'K')), NASAPolynomial(coeffs=[2.0715,0.0139118,-7.98031e-06,2.47365e-09,-3.30421e-13,-5610.06,-3.92513], Tmin=(1034.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.5936,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.602142727848332 [kcal/mol] +Sf298: 23.78522668492952 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0032725 1.63855417 12.58642656 +Pt 2.83199187 1.63783351 12.58613343 +Pt 5.66508877 1.64156841 12.59638942 +Pt 1.41959129 4.08856551 12.57917274 +Pt 4.26802368 4.10101348 12.63668289 +Pt 7.06592044 4.09931707 12.63149805 +Pt 2.83456513 6.54489945 12.59413087 +Pt 5.66556366 6.51591991 12.64507441 +Pt 8.49555512 6.54508089 12.59413494 +Pt -0.00783002 0.03554144 14.91814712 +Pt 2.84687487 0.0338683 14.92286958 +Pt 5.66847214 0.014504 14.92362853 +Pt 1.42124118 2.46763649 14.92607735 +Pt 4.23839329 2.44961868 14.91592338 +Pt 7.09612062 2.45145654 14.91859666 +Pt 2.81134482 4.91733757 14.91512012 +Pt 5.66653856 4.92849249 15.12314447 +Pt 8.52394424 4.91558267 14.90515377 +N 4.71557224 4.95210252 17.88212642 +C 5.73452391 4.90114293 17.0502052 +H 4.84934378 4.93131981 18.88499977 +H 3.76563609 5.00710522 17.52638468 +H 6.70072146 4.84052939 17.55125039 + + The two lowest frequencies, 16.1 and 67.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 595, + label = "CNC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87694,0.0544532,-5.99204e-05,3.92719e-08,-1.08868e-11,2548.15,37.4813], Tmin=(298.15,'K'), Tmax=(840.892,'K')), NASAPolynomial(coeffs=[2.26619,0.0299884,-1.62803e-05,4.67421e-09,-6.00953e-13,1683.18,13.5599], Tmin=(840.892,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.0867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.258060871026717 [kcal/mol] +Sf298: 69.51752333216783 [cal/(mol-K)] +N 12.04178483 12.0822748 12.0822748 +N 13.44148428 10.26233521 10.26233521 +C 10.82229504 11.29082256 11.29082256 +C 13.27711466 11.52937966 11.52937966 +H 10.6625565 10.87752376 10.87752376 +H 10.88110333 10.45434942 10.45434942 +H 9.9773488 11.92373056 11.92373056 +H 11.96787658 13.08298769 13.08298769 +H 14.07939202 12.27550549 12.27550549 +H 14.42995194 10.04127965 10.04127965 +""", +) + + +entry( + index = 596, + label = "CCOC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.03079,0.0660425,-6.64358e-05,3.87352e-08,-9.61578e-12,-20488.9,43.5582], Tmin=(298.15,'K'), Tmax=(912.887,'K')), NASAPolynomial(coeffs=[1.99974,0.0396142,-2.30034e-05,7.01204e-09,-9.26778e-13,-21589.8,15.015], Tmin=(912.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.197,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292956,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.29715049924684 [kcal/mol] +Sf298: 74.81424302311981 [cal/(mol-K)] +O 12.53171135 12.57206633 12.57206633 +N 14.19106923 11.01574418 11.01574418 +C 11.65287933 11.56691275 11.56691275 +C 10.72404962 10.96449028 10.96449028 +C 13.68715858 12.16861751 12.16861751 +H 11.08542076 12.11004826 12.11004826 +H 12.24670685 10.80173959 10.80173959 +H 10.13011426 11.74664703 11.74664703 +H 11.27659733 10.43233958 10.43233958 +H 10.04147535 10.25867805 10.25867805 +H 14.20683927 13.05270406 13.05270406 +H 13.62373325 10.25501076 10.25501076 +""", +) + + +entry( + index = 597, + label = "COOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4921,0.0561474,-6.68013e-05,4.8024e-08,-1.45261e-11,-19358.7,36.2114], Tmin=(298.15,'K'), Tmax=(783.922,'K')), NASAPolynomial(coeffs=[2.815,0.0290679,-1.49864e-05,3.95967e-09,-4.73697e-13,-20190.8,11.8997], Tmin=(783.922,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.673,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241284,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.98781116202544 [kcal/mol] +Sf298: 71.88615425544049 [cal/(mol-K)] +O 11.87558286 11.32217827 11.32217827 +O 12.95140321 10.81846262 10.81846262 +C 10.66264777 11.09999344 11.09999344 +C 14.13901104 11.44747686 11.44747686 +H 9.88591788 11.40783366 11.40783366 +H 10.53552093 10.0412471 10.0412471 +H 10.60864607 11.70790216 11.70790216 +H 14.93006677 11.00766138 11.00766138 +H 14.10565175 12.53047241 12.53047241 +H 14.32030819 11.22053769 11.22053769 +""", +) + + +entry( + index = 598, + label = "CCCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3702,0.070939,-6.0367e-05,3.16397e-08,-7.50399e-12,-28422.9,45.892], Tmin=(298.15,'K'), Tmax=(913.911,'K')), NASAPolynomial(coeffs=[0.2353,0.0507817,-2.72827e-05,7.50577e-09,-9.02154e-13,-29264.7,24.0877], Tmin=(913.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-238.358,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.751997538572525 [kcal/mol] +Sf298: 78.9284557041288 [cal/(mol-K)] +O 14.29163281 11.18782828 11.18782828 +C 11.89990149 11.18965934 11.18965934 +C 13.08064272 11.45077945 11.45077945 +C 10.55765903 11.42630859 11.42630859 +C 15.44515899 11.41815117 11.41815117 +H 11.95996179 10.15936695 10.15936695 +H 11.99525561 11.83967779 11.83967779 +H 13.07067369 12.49734818 12.49734818 +H 13.02302743 10.80791095 10.80791095 +H 10.4291007 10.74895615 10.74895615 +H 10.47773466 12.45021179 12.45021179 +H 9.7267618 11.25934883 11.25934883 +H 16.31174253 11.18977576 11.18977576 +H 15.50493843 12.46461576 12.46461576 +H 15.45586786 10.77005064 10.77005064 +""", +) + + +entry( + index = 599, + label = "OCN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2117,0.0490136,-6.57119e-05,4.75722e-08,-1.3882e-11,-18241.8,34.028], Tmin=(298.15,'K'), Tmax=(818.527,'K')), NASAPolynomial(coeffs=[3.76676,0.0197988,-1.21755e-05,3.96957e-09,-5.64953e-13,-19220.6,6.38236], Tmin=(818.527,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-152.305,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.21374517933719 [kcal/mol] +Sf298: 66.58792208314865 [cal/(mol-K)] +O 13.0878943 10.5437359 10.5437359 +O 11.06413983 9.39991261 9.39991261 +N 10.89789836 10.61128486 10.61128486 +C 12.05327063 11.34148996 11.34148996 +H 11.5949791 11.94053305 11.94053305 +H 12.37795388 12.03517506 12.03517506 +H 12.83124987 9.62278219 9.62278219 +""", +) + + +entry( + index = 600, + label = "C=CC=CC=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54621,0.0791455,-7.50555e-05,3.93857e-08,-8.6628e-12,11967.3,48.592], Tmin=(298.15,'K'), Tmax=(1015.17,'K')), NASAPolynomial(coeffs=[2.3409,0.0480662,-2.91297e-05,9.22377e-09,-1.23443e-12,10366.1,10.4231], Tmin=(1015.17,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.5878,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.31109603952241 [kcal/mol] +Sf298: 74.67486210670597 [cal/(mol-K)] +C 13.37472958 10.91227364 10.91227364 +C 14.42403607 10.55961696 10.55961696 +C 11.99067707 10.79472787 10.79472787 +C 15.81160962 10.67075085 10.67075085 +C 10.94010984 11.14628032 11.14628032 +C 16.84920574 10.32015453 10.32015453 +H 11.80755259 10.39063351 10.39063351 +H 13.57226017 11.3042784 11.3042784 +H 14.22566488 10.16528637 10.16528637 +H 16.01236201 11.06344137 11.06344137 +H 11.07356337 11.55634513 11.55634513 +H 9.92461899 11.02720952 11.02720952 +H 17.87269791 10.42454792 10.42454792 +H 16.69667506 9.91982729 9.91982729 +""", +) + + +entry( + index = 601, + label = "COCOO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16675,0.0684018,-8.44568e-05,5.9814e-08,-1.74989e-11,-38894.1,39.7784], Tmin=(298.15,'K'), Tmax=(810.305,'K')), NASAPolynomial(coeffs=[4.06841,0.0326844,-1.83352e-05,5.41077e-09,-7.13334e-13,-40066.6,6.3952], Tmin=(810.305,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-324.356,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.39290775475554 [kcal/mol] +Sf298: 77.23072211720857 [cal/(mol-K)] +O 11.80018364 11.86068786 11.86068786 +O 14.04370809 11.3395502 11.3395502 +O 14.44729134 12.66964823 12.66964823 +C 12.77649194 11.05242182 11.05242182 +C 10.5280308 11.78436951 11.78436951 +H 12.74956791 11.18966036 11.18966036 +H 12.6439625 9.99011689 9.99011689 +H 10.5956998 12.07142962 12.07142962 +H 10.10135695 10.77453991 10.77453991 +H 9.87573563 12.48225875 12.48225875 +H 15.32348639 12.42125121 12.42125121 +""", +) + + +entry( + index = 602, + label = "CC(=C)ON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87995,0.0737634,-8.74385e-05,5.87857e-08,-1.62945e-11,139.58,41.7032], Tmin=(298.15,'K'), Tmax=(849.345,'K')), NASAPolynomial(coeffs=[4.14345,0.0359778,-2.07079e-05,6.40862e-09,-8.77925e-13,-1223.37,4.30486], Tmin=(849.345,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.300576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292967,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.1706382044371884 [kcal/mol] +Sf298: 75.87990251098192 [cal/(mol-K)] +O 13.32890003 11.99443425 11.99443425 +N 14.29871658 11.074849 11.074849 +C 11.35167032 10.62252859 10.62252859 +C 12.04712296 11.95373889 11.95373889 +C 11.49981404 13.12614299 13.12614299 +H 11.32647466 10.18002705 10.18002705 +H 11.84762945 9.91062852 9.91062852 +H 10.32869442 10.74312759 10.74312759 +H 12.06951639 14.04262216 14.04262216 +H 10.46593444 13.18491229 13.18491229 +H 13.94851061 10.13252986 10.13252986 +H 14.22470612 11.22002532 11.22002532 +""", +) + + +entry( + index = 603, + label = "[O-]N=[NH+]ON", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.31794,0.0651655,-9.95005e-05,7.85193e-08,-2.43723e-11,16182.6,35.1141], Tmin=(298.15,'K'), Tmax=(784.383,'K')), NASAPolynomial(coeffs=[6.69219,0.0192156,-1.16245e-05,3.82747e-09,-5.65138e-13,14769.2,-6.16594], Tmin=(784.383,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.265,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189633,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.0761147688901 [kcal/mol] +Sf298: 74.6285166042639 [cal/(mol-K)] +O 11.9102246 9.98530943 9.98530943 +O 14.72412884 11.56698249 11.56698249 +N 13.13540041 10.60070362 10.60070362 +N 10.88013052 11.01041514 11.01041514 +N 13.76459646 10.80864059 10.80864059 +H 13.24079464 11.31614352 11.31614352 +H 10.67953101 10.78089457 10.78089457 +H 10.08144177 10.67271808 10.67271808 +""", +) + + +entry( + index = 604, + label = "OON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95097,0.0549049,-8.36833e-05,6.6305e-08,-2.0669e-11,2076.98,32.686], Tmin=(298.15,'K'), Tmax=(782.016,'K')), NASAPolynomial(coeffs=[5.61266,0.0162174,-9.47655e-06,3.04449e-09,-4.45589e-13,893.999,-1.94449], Tmin=(782.016,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.0305,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016373,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.59018051018323 [kcal/mol] +Sf298: 69.077678339361 [cal/(mol-K)] +O 13.1171344 10.58665669 10.58665669 +O 14.17818422 9.81694228 9.81694228 +N 11.95377817 10.43098194 10.43098194 +C 10.95020785 10.96942389 10.96942389 +H 10.0115332 10.91677415 10.91677415 +H 11.00113691 11.45171675 11.45171675 +H 14.48449102 10.45155138 10.45155138 +""", +) + + +entry( + index = 605, + label = "O=NC=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.66206,0.0525915,-8.28748e-05,6.61669e-08,-2.07233e-11,-8942.55,32.2712], Tmin=(298.15,'K'), Tmax=(776.724,'K')), NASAPolynomial(coeffs=[5.70294,0.0146663,-9.64026e-06,3.31467e-09,-4.95134e-13,-10086.8,-1.40035], Tmin=(776.724,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.4049,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137846,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.327358148144581 [kcal/mol] +Sf298: 70.22311387471692 [cal/(mol-K)] +O 10.40016216 9.78123004 9.78123004 +O 13.40538739 10.29154695 10.29154695 +N 10.33606162 10.99844317 10.99844317 +C 11.4875451 11.8338397 11.8338397 +C 12.6834557 11.20804083 11.20804083 +H 11.31443156 12.89261711 12.89261711 +""", +) + + +entry( + index = 606, + label = "CN=NC(O)C", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3936,0.0842691,-9.70311e-05,6.44505e-08,-1.786e-11,-9775.99,45.3782], Tmin=(298.15,'K'), Tmax=(844.262,'K')), NASAPolynomial(coeffs=[4.16213,0.0437257,-2.49843e-05,7.54858e-09,-1.00724e-12,-11220.4,5.5518], Tmin=(844.262,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-82.9243,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00344709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.058255589096415 [kcal/mol] +Sf298: 82.83597025146318 [cal/(mol-K)] +O 11.38067263 13.06823687 13.06823687 +N 13.16399916 11.53856119 11.53856119 +N 13.95896309 11.37483558 11.37483558 +C 11.7931468 11.90032814 11.90032814 +C 10.84475224 10.7750657 10.7750657 +C 15.31162427 11.00166861 11.00166861 +H 11.81729455 12.07552799 12.07552799 +H 9.82502783 11.05875901 11.05875901 +H 10.89301232 10.58467306 10.58467306 +H 11.11135924 9.86526792 9.86526792 +H 15.40869053 10.99488528 10.99488528 +H 16.01533333 11.70211532 11.70211532 +H 15.52691902 10.01285531 10.01285531 +H 11.97872303 13.79058609 13.79058609 +""", +) + + +entry( + index = 607, + label = "C=C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69979,0.0872265,-0.000101987,6.73796e-08,-1.83858e-11,-8542.37,45.4791], Tmin=(298.15,'K'), Tmax=(858.912,'K')), NASAPolynomial(coeffs=[4.70953,0.0434076,-2.54627e-05,7.98473e-09,-1.09827e-12,-10158.8,1.51543], Tmin=(858.912,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-72.857,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344681,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.603055913061562 [kcal/mol] +Sf298: 80.93324536349114 [cal/(mol-K)] +O 11.34846829 13.01677579 13.01677579 +C 11.95079348 12.1692439 12.1692439 +C 10.93213848 11.17096424 11.17096424 +C 13.10777764 11.47137462 11.47137462 +C 15.57960735 11.57020692 11.57020692 +C 14.34284195 11.51241672 11.51241672 +H 12.33883575 12.78973613 12.78973613 +H 11.39237498 10.54621819 10.54621819 +H 10.55024635 10.52796013 10.52796013 +H 10.08811445 11.69968303 11.69968303 +H 12.85825677 10.89827024 10.89827024 +H 16.25901183 12.33822779 12.33822779 +H 15.9730094 10.85231683 10.85231683 +H 10.55101855 13.40883722 13.40883722 +""", +) + + +entry( + index = 608, + label = "C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58863,0.0649194,-7.22703e-05,4.6172e-08,-1.23481e-11,-19734.2,40.578], Tmin=(298.15,'K'), Tmax=(866.987,'K')), NASAPolynomial(coeffs=[2.90766,0.034945,-2.04063e-05,6.28808e-09,-8.46435e-13,-20860.5,10.1649], Tmin=(866.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-165.533,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267144,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.71027502451147 [kcal/mol] +Sf298: 72.8374234195461 [cal/(mol-K)] +O 13.47068275 13.10825653 13.10825653 +C 14.03180318 11.02259023 11.02259023 +C 13.06513366 12.04968706 12.04968706 +C 11.60200602 11.77345996 11.77345996 +C 11.02053682 10.66977558 10.66977558 +H 13.79141753 10.7848169 10.7848169 +H 13.97704197 10.09015214 10.09015214 +H 15.04208977 11.42128528 11.42128528 +H 11.0042068 12.57186274 12.57186274 +H 9.94439443 10.54882899 10.54882899 +H 11.58849706 9.86107049 9.86107049 +""", +) + + +entry( + index = 609, + label = "C=CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2792,0.0728749,-7.90598e-05,4.83258e-08,-1.23567e-11,-41461.2,44.5381], Tmin=(298.15,'K'), Tmax=(897.136,'K')), NASAPolynomial(coeffs=[3.03469,0.0402642,-2.45337e-05,7.80617e-09,-1.06505e-12,-42773.5,10.0469], Tmin=(897.136,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-346.595,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.70393383435979 [kcal/mol] +Sf298: 77.03869184026573 [cal/(mol-K)] +O 13.48498133 11.49061335 11.49061335 +O 14.90208051 11.63647218 11.63647218 +C 12.32427733 11.59977769 11.59977769 +C 11.1073957 11.72461833 11.72461833 +C 10.03972187 10.93386097 10.93386097 +C 14.69431207 11.53181612 11.53181612 +H 12.29354649 10.71699956 10.71699956 +H 12.47603714 12.47984838 12.47984838 +H 11.11825355 12.53745105 12.53745105 +H 9.16130148 11.08134578 11.08134578 +H 10.00900726 10.11130036 10.11130036 +H 15.4718737 11.44801858 11.44801858 +""", +) + + +entry( + index = 610, + label = "[O-]N=[NH+]N=N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00308,0.058269,-8.94261e-05,7.05552e-08,-2.19146e-11,33057,34.7038], Tmin=(298.15,'K'), Tmax=(782.474,'K')), NASAPolynomial(coeffs=[6.00764,0.017316,-1.0915e-05,3.6602e-09,-5.40454e-13,31803.5,-1.97785], Tmin=(782.474,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(274.655,'kJ/mol'), Cp0=(0.00034479,'J/(mol*K)'), CpInf=(0.00163737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.33470112809808 [kcal/mol] +Sf298: 74.05267914437404 [cal/(mol-K)] +O 10.94911988 10.69316847 10.69316847 +N 11.32636215 11.74887653 11.74887653 +N 12.68374435 11.42506349 11.42506349 +N 10.48672899 11.43370711 11.43370711 +N 13.36094923 10.68170351 10.68170351 +H 10.89522546 12.35909841 12.35909841 +H 12.85313261 10.35779584 10.35779584 +""", +) + + +entry( + index = 611, + label = "O=C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13848,0.0617519,-8.99616e-05,6.99573e-08,-2.17681e-11,-16182.7,34.8183], Tmin=(298.15,'K'), Tmax=(775.491,'K')), NASAPolynomial(coeffs=[5.51964,0.0222512,-1.35573e-05,4.27497e-09,-5.93745e-13,-17370.5,-0.18061], Tmin=(775.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-134.79,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189573,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.29924956890846 [kcal/mol] +Sf298: 74.75254429728415 [cal/(mol-K)] +O 10.06466331 12.04356366 12.04356366 +O 15.42297072 12.31149873 12.31149873 +C 12.11491983 10.83583942 10.83583942 +C 11.28037395 12.06010901 12.06010901 +C 13.45255801 10.86079996 10.86079996 +C 14.4056504 11.74370698 11.74370698 +H 11.55932363 9.91783867 9.91783867 +H 11.85185615 12.99571211 12.99571211 +""", +) + + +entry( + index = 612, + label = "C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51091,0.0715362,-7.11907e-05,4.07872e-08,-9.91091e-12,5193.92,44.062], Tmin=(298.15,'K'), Tmax=(931.568,'K')), NASAPolynomial(coeffs=[2.18361,0.0427891,-2.48992e-05,7.65689e-09,-1.0193e-12,3946.72,12.2398], Tmin=(931.568,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(41.0505,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.86474747062952 [kcal/mol] +Sf298: 73.24826524554268 [cal/(mol-K)] +C 13.84189702 10.97720111 10.97720111 +C 12.98396466 12.20399938 12.20399938 +C 11.62866474 12.04577433 12.04577433 +C 13.43601341 13.42917558 13.42917558 +C 11.03098012 10.89530256 10.89530256 +H 13.3678616 10.26520481 10.26520481 +H 14.82125759 11.23759012 11.23759012 +H 13.98555351 10.46082229 10.46082229 +H 11.06425159 12.96929846 12.96929846 +H 10.01717396 10.89515526 10.89515526 +H 11.52162484 9.93292986 9.93292986 +H 14.42892624 13.58111302 13.58111302 +H 12.81911525 14.31153825 14.31153825 +""", +) + + +entry( + index = 613, + label = "CC(CN)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46455,0.0781657,-8.37379e-05,5.24898e-08,-1.3869e-11,-27391.8,44.7817], Tmin=(298.15,'K'), Tmax=(875.698,'K')), NASAPolynomial(coeffs=[3.11714,0.0435299,-2.44019e-05,7.31175e-09,-9.69625e-13,-28719.5,9.21171], Tmin=(875.698,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-229.633,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.45513855336174 [kcal/mol] +Sf298: 78.21181477343443 [cal/(mol-K)] +O 13.17740699 10.91364825 10.91364825 +N 10.63459965 12.26947304 12.26947304 +C 12.62843082 11.84042001 11.84042001 +C 11.35694991 11.25065278 11.25065278 +C 13.67310096 12.26571643 12.26571643 +H 12.33890823 12.70785461 12.70785461 +H 11.63662832 10.43960175 10.43960175 +H 10.76217842 10.80499596 10.80499596 +H 13.25648164 12.99748898 12.99748898 +H 14.54231388 12.69727004 12.69727004 +H 14.0060267 11.40130732 11.40130732 +H 9.8812376 11.83878243 11.83878243 +H 10.19555762 12.9406699 12.9406699 +H 13.59211121 10.18961658 10.18961658 +""", +) + + +entry( + index = 614, + label = "C=C(C)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22502,0.0751598,-8.52908e-05,5.42693e-08,-1.43296e-11,-42799.3,43.6225], Tmin=(298.15,'K'), Tmax=(878.088,'K')), NASAPolynomial(coeffs=[3.66682,0.0392082,-2.38738e-05,7.63798e-09,-1.05273e-12,-44185.1,6.57529], Tmin=(878.088,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-357.598,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292969,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.21705171973508 [kcal/mol] +Sf298: 76.73239699592627 [cal/(mol-K)] +O 13.16012041 11.002741 11.002741 +O 14.8657774 12.50480341 12.50480341 +C 10.82438436 11.00240019 11.00240019 +C 12.03378614 11.85806831 11.85806831 +C 12.05094847 13.18713312 13.18713312 +C 14.44862304 11.39267003 11.39267003 +H 9.92064553 11.60882492 11.60882492 +H 10.90178309 10.46798173 10.46798173 +H 10.74082001 10.24887656 10.24887656 +H 11.10599421 13.71096638 13.71096638 +H 12.95128891 13.75575852 13.75575852 +H 15.06667847 10.48477593 10.48477593 +""", +) + + +entry( + index = 615, + label = "CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34555,0.0460995,-5.07668e-05,3.43137e-08,-9.85183e-12,11754.3,34.1306], Tmin=(298.15,'K'), Tmax=(818.929,'K')), NASAPolynomial(coeffs=[1.89911,0.0253668,-1.27914e-05,3.39892e-09,-4.14256e-13,11059.1,14.5005], Tmin=(818.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.8802,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215437,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.27223481222832 [kcal/mol] +Sf298: 64.65295052441282 [cal/(mol-K)] +N 12.05601988 10.98969915 10.98969915 +N 13.17137035 11.27936783 11.27936783 +C 10.84720206 10.76197361 10.76197361 +H 10.01781013 10.58161818 10.58161818 +H 10.58011504 11.60393456 11.60393456 +H 10.99306564 9.87757876 9.87757876 +H 11.88964845 11.76941569 11.76941569 +H 14.01952001 11.09319031 11.09319031 +H 13.18937292 12.26510493 12.26510493 +""", +) + + +entry( + index = 616, + label = "[O-]N=[NH+]N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.10332,0.050551,-7.18649e-05,5.43448e-08,-1.63522e-11,12682.3,33.4078], Tmin=(298.15,'K'), Tmax=(803.105,'K')), NASAPolynomial(coeffs=[4.49639,0.0176813,-1.04749e-05,3.38631e-09,-4.89861e-13,11622.2,3.01492], Tmin=(803.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(104.957,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.35513660716426 [kcal/mol] +Sf298: 67.05910416672292 [cal/(mol-K)] +O 10.3638848 13.04425608 13.04425608 +N 11.07132876 10.98662845 10.98662845 +N 12.38856823 11.36642083 11.36642083 +N 10.03428908 11.85275508 11.85275508 +H 10.79978663 10.03826722 10.03826722 +H 12.31180755 12.35863132 12.35863132 +H 12.96019999 11.3184938 11.3184938 +""", +) + + +entry( + index = 617, + label = "O=CCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.29653,0.0661936,-8.01559e-05,5.41038e-08,-1.50836e-11,-64964.6,40.4301], Tmin=(298.15,'K'), Tmax=(839.463,'K')), NASAPolynomial(coeffs=[3.75829,0.0325794,-2.00951e-05,6.40837e-09,-8.8012e-13,-66149.1,7.62887], Tmin=(839.463,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-541.294,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241308,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.41681273251184 [kcal/mol] +Sf298: 76.03762792569692 [cal/(mol-K)] +O 13.10720864 11.55682996 11.55682996 +O 11.31725542 9.6982919 9.6982919 +O 13.81201785 11.8643499 11.8643499 +C 11.7751322 11.95752432 11.95752432 +C 10.93438463 10.82884888 10.82884888 +C 14.01726321 11.53534674 11.53534674 +H 11.30608367 12.30849137 12.30849137 +H 11.78864005 12.78249153 12.78249153 +H 9.89217622 11.14294492 11.14294492 +H 14.97295041 11.17944505 11.17944505 +""", +) + + +entry( + index = 618, + label = "NNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56929,0.0657876,-9.50581e-05,7.34918e-08,-2.25846e-11,6466.7,36.5954], Tmin=(298.15,'K'), Tmax=(789.564,'K')), NASAPolynomial(coeffs=[5.99412,0.0224064,-1.26467e-05,3.91085e-09,-5.54018e-13,5114.37,-2.69512], Tmin=(789.564,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.2742,'kJ/mol'), Cp0=(0.000344826,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.734511631143452 [kcal/mol] +Sf298: 75.40580030803702 [cal/(mol-K)] +O 14.7782926 12.65134402 12.65134402 +N 11.72888088 11.40560645 11.40560645 +N 10.67388855 11.49407864 11.49407864 +C 12.97335045 10.98217383 10.98217383 +C 13.92621891 11.85343734 11.85343734 +H 11.84815474 12.28089406 12.28089406 +H 13.11118676 9.93576001 9.93576001 +H 10.68807307 12.40325528 12.40325528 +H 9.79505785 11.41360165 11.41360165 +""", +) + + +entry( + index = 619, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9974,0.069283,-9.13228e-05,6.64815e-08,-1.96929e-11,-32160.3,39.1881], Tmin=(298.15,'K'), Tmax=(804.769,'K')), NASAPolynomial(coeffs=[4.94557,0.0298043,-1.77401e-05,5.52711e-09,-7.57831e-13,-33438.7,2.59293], Tmin=(804.769,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.187,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00241298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.92962333046008 [kcal/mol] +Sf298: 77.99918749764285 [cal/(mol-K)] +O 9.56492868 12.21987343 12.21987343 +O 15.12239241 11.82480344 11.82480344 +C 11.58821689 11.57623599 11.57623599 +C 12.83356112 11.16208778 11.16208778 +C 10.70990851 12.47792624 12.47792624 +C 14.04611156 11.51272476 11.51272476 +H 11.0040635 10.70739723 10.70739723 +H 11.87029669 12.14223071 12.14223071 +H 12.75162607 10.54485847 10.54485847 +H 11.21193513 13.40010367 13.40010367 +""", +) + + +entry( + index = 620, + label = "C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55653,0.0416967,-6.15842e-05,4.86748e-08,-1.52187e-11,15534.7,28.9324], Tmin=(298.15,'K'), Tmax=(780.498,'K')), NASAPolynomial(coeffs=[3.9847,0.0132992,-7.01038e-06,2.06193e-09,-2.88715e-13,14669.6,3.57223], Tmin=(780.498,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(128.914,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137866,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.72490027356085 [kcal/mol] +Sf298: 59.92464085012282 [cal/(mol-K)] +N 13.03502296 10.90624613 10.90624613 +C 10.51583307 10.91988527 10.91988527 +C 11.82710671 10.90227081 10.90227081 +H 9.95221072 9.99978204 9.99978204 +H 9.98867083 11.86345453 11.86345453 +H 13.65251827 10.9179957 10.9179957 +""", +) + + +entry( + index = 621, + label = "NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45715,0.0469042,-5.67535e-05,3.89376e-08,-1.09265e-11,4213.49,33.4826], Tmin=(298.15,'K'), Tmax=(846.363,'K')), NASAPolynomial(coeffs=[2.88688,0.021645,-1.19822e-05,3.66813e-09,-5.07454e-13,3308.99,8.59276], Tmin=(846.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.1169,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.204092805946788 [kcal/mol] +Sf298: 62.1268145618408 [cal/(mol-K)] +N 13.21259047 11.78291884 11.78291884 +C 12.09385996 10.95295664 10.95295664 +C 10.83518682 11.2729944 11.2729944 +H 12.31364053 9.9831334 9.9831334 +H 14.09207326 11.31424683 11.31424683 +H 13.10975916 12.59990518 12.59990518 +H 10.03153468 10.57424817 10.57424817 +H 10.58170391 12.23261464 12.23261464 +""", +) + + +entry( + index = 622, + label = "CCC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07017,0.0792342,-9.25058e-05,6.2021e-08,-1.7301e-11,-38081.2,44.3689], Tmin=(298.15,'K'), Tmax=(840.212,'K')), NASAPolynomial(coeffs=[4.08213,0.0404237,-2.32193e-05,7.04587e-09,-9.43516e-13,-39451.1,6.45803], Tmin=(840.212,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-318.112,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00318791,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.48890509139575 [kcal/mol] +Sf298: 81.86903344918332 [cal/(mol-K)] +O 14.33883271 11.18503904 11.18503904 +O 13.7409748 11.43980447 11.43980447 +N 15.73374038 11.09847428 11.09847428 +C 12.02403987 11.18339109 11.18339109 +C 10.95870747 11.73196486 11.73196486 +C 13.42823216 11.2993846 11.2993846 +H 11.85500027 10.11743909 10.11743909 +H 11.99331855 11.67278569 11.67278569 +H 9.96747005 11.58184719 11.58184719 +H 11.09915285 12.79935164 12.79935164 +H 10.99904834 11.22526289 11.22526289 +H 15.68388794 11.41888584 11.41888584 +H 16.16513472 11.85505025 11.85505025 +""", +) + + +entry( + index = 623, + label = "C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64478,0.0493363,-5.82456e-05,3.85094e-08,-1.04944e-11,27663,35.9033], Tmin=(298.15,'K'), Tmax=(859.543,'K')), NASAPolynomial(coeffs=[2.73058,0.0243189,-1.4583e-05,4.64104e-09,-6.42703e-13,26739,10.7844], Tmin=(859.543,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(228.98,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189592,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.87915884924214 [kcal/mol] +Sf298: 66.11583756962564 [cal/(mol-K)] +N 13.16898279 11.93941606 11.93941606 +N 13.85590758 11.16830162 11.16830162 +C 11.77893958 11.96075136 11.96075136 +C 11.04494734 10.87054446 10.87054446 +H 11.33534146 12.93853103 12.93853103 +H 11.50117507 9.89159131 9.89159131 +H 9.97059249 10.94143471 10.94143471 +H 14.81713134 11.20910817 11.20910817 +""", +) + + +entry( + index = 624, + label = "NCN=N", + molecule = """ +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57578,0.0530955,-6.37143e-05,4.42695e-08,-1.27601e-11,23321.8,36.3382], Tmin=(298.15,'K'), Tmax=(819.957,'K')), NASAPolynomial(coeffs=[2.94284,0.0261774,-1.44777e-05,4.24285e-09,-5.57754e-13,22416.7,10.8088], Tmin=(819.957,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(193.049,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00215355,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.5494852664524 [kcal/mol] +Sf298: 69.59691941468712 [cal/(mol-K)] +N 10.65220834 10.74487022 10.74487022 +N 12.85164967 10.30451107 10.30451107 +N 13.97923439 10.20674582 10.20674582 +C 11.92367665 11.34816386 11.34816386 +H 12.43182984 11.86145857 11.86145857 +H 11.77987811 12.06165097 12.06165097 +H 9.88233467 11.3943762 11.3943762 +H 10.6410911 10.33637519 10.33637519 +H 14.11545477 10.90485953 10.90485953 +""", +) + + +entry( + index = 625, + label = "CCOON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44776,0.0731181,-8.95689e-05,6.33485e-08,-1.85088e-11,-9671.03,40.7546], Tmin=(298.15,'K'), Tmax=(812.569,'K')), NASAPolynomial(coeffs=[4.30364,0.034961,-1.91315e-05,5.5591e-09,-7.29125e-13,-10930.8,4.9674], Tmin=(812.569,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.5029,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293065,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.147603150528035 [kcal/mol] +Sf298: 78.38919956200517 [cal/(mol-K)] +O 12.79391564 11.49654519 11.49654519 +O 14.21302366 10.77660751 10.77660751 +N 15.21257847 11.55039631 11.55039631 +C 11.79797895 10.58637527 10.58637527 +C 10.44208766 11.23312058 11.23312058 +H 11.89166965 9.63721584 9.63721584 +H 11.90020316 10.38220579 10.38220579 +H 10.34450352 11.48456747 11.48456747 +H 9.64945971 10.52738926 10.52738926 +H 10.30979584 12.14032614 12.14032614 +H 15.21164512 12.45723409 12.45723409 +H 15.24982417 11.64510704 11.64510704 +""", +) + + +entry( + index = 626, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0140315,0.0133735,-2.48835e-05,2.15303e-08,-7.13925e-12,-13434.5,-1.5415], Tmin=(298.15,'K'), Tmax=(737.84,'K')), NASAPolynomial(coeffs=[2.08479,0.00214703,-2.0596e-06,9.07306e-10,-1.51356e-13,-13740,-10.9021], Tmin=(737.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.359,'kJ/mol'), Cp0=(8.72474e-19,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.867205925499853 [kcal/mol] +Sf298: 3.1690450176577434 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00338739 1.65388753 12.61998982 +Pt 2.86464652 1.65391032 12.61925717 +Pt 5.68069426 1.6528934 12.60412808 +Pt 1.43269335 4.09569795 12.58384594 +Pt 4.27182304 4.09319645 12.60413256 +Pt 7.08847829 4.09255534 12.60687471 +Pt 2.85055057 6.54963881 12.58409009 +Pt 5.68089976 6.53179209 12.62002799 +Pt 8.510196 6.54874777 12.58380153 +Pt 0.0375828 0.02166125 14.9257266 +Pt 2.86523418 0.02066969 14.9259856 +Pt 5.69759071 0.00052466 14.89485006 +Pt 1.45052109 2.47102654 14.9260188 +Pt 4.18354558 2.41537269 14.98820313 +Pt 7.21209692 2.41516268 14.99207434 +Pt 2.84925504 4.93402995 14.89485081 +Pt 5.69764187 5.03835112 14.99207287 +Pt 8.54672051 4.93448512 14.89628545 +O 5.69799267 3.28974365 16.06863769 +""", +) + + +entry( + index = 627, + label = "NNNO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95888,0.0614874,-8.25877e-05,5.97815e-08,-1.7292e-11,14591,36.8654], Tmin=(298.15,'K'), Tmax=(831.303,'K')), NASAPolynomial(coeffs=[4.98731,0.0232514,-1.35925e-05,4.4487e-09,-6.51076e-13,13269.9,-0.00198147], Tmin=(831.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.365,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215427,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.43883239168349 [kcal/mol] +Sf298: 69.86582672285378 [cal/(mol-K)] +O 13.31607883 11.66638116 11.66638116 +N 11.67187764 10.54350824 10.54350824 +N 12.72816127 11.48859025 11.48859025 +N 10.41818552 10.99774477 10.99774477 +H 11.51987122 10.18696227 10.18696227 +H 12.32967436 12.42608703 12.42608703 +H 10.52148431 11.05185746 11.05185746 +H 10.19745504 11.93933766 11.93933766 +H 14.07362137 11.06450686 11.06450686 +""", +) + + +entry( + index = 628, + label = "CCON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13281,0.0592045,-6.43546e-05,4.20431e-08,-1.16667e-11,-8675.96,38.8592], Tmin=(298.15,'K'), Tmax=(839.196,'K')), NASAPolynomial(coeffs=[2.33741,0.0331314,-1.77518e-05,5.02201e-09,-6.38124e-13,-9594.09,13.4274], Tmin=(839.196,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-73.3377,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267087,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.846449752231297 [kcal/mol] +Sf298: 71.82684815632109 [cal/(mol-K)] +O 11.22782811 11.82856412 11.82856412 +N 10.65520737 10.50264302 10.50264302 +C 12.57237904 11.67054665 11.67054665 +C 13.55946943 11.22056158 11.22056158 +H 12.82451349 12.66967046 12.66967046 +H 12.56987297 10.97646523 10.97646523 +H 13.31116629 10.22298263 10.22298263 +H 14.57029922 11.18733904 11.18733904 +H 13.55895159 11.91672506 11.91672506 +H 10.39798334 10.53630359 10.53630359 +H 9.77107729 10.54776564 10.54776564 +""", +) + + +entry( + index = 629, + label = "C=C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7506,0.0816664,-0.000107119,7.74988e-08,-2.26991e-11,820.507,41.0696], Tmin=(298.15,'K'), Tmax=(816.699,'K')), NASAPolynomial(coeffs=[5.96152,0.0340928,-1.97316e-05,6.156e-09,-8.57615e-13,-765.671,-3.81799], Tmin=(816.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.70553,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.020043563867729 [kcal/mol] +Sf298: 79.33173071083829 [cal/(mol-K)] +O 11.26272659 10.95258359 10.95258359 +C 10.93518462 10.63487337 10.63487337 +C 11.90212593 10.81874987 10.81874987 +C 15.79859236 10.94322244 10.94322244 +C 13.22370757 10.85910101 10.85910101 +C 14.48101135 10.90878063 10.90878063 +H 10.24556582 11.4822659 11.4822659 +H 10.33634424 9.73348795 9.73348795 +H 11.4641016 10.55020697 10.55020697 +H 16.4256567 11.08462406 11.08462406 +H 16.29382838 10.84479168 10.84479168 +H 11.93465946 11.07543437 11.07543437 +""", +) + + +entry( + index = 630, + label = "C=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44993,0.0840828,-0.000106484,7.26174e-08,-1.99864e-11,-62698.7,44.3997], Tmin=(298.15,'K'), Tmax=(860.558,'K')), NASAPolynomial(coeffs=[5.90147,0.0359688,-2.26201e-05,7.64989e-09,-1.11306e-12,-64480.3,-3.98554], Tmin=(860.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-522.983,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -121.41210986843933 [kcal/mol] +Sf298: 79.44400251707812 [cal/(mol-K)] +O 11.88383615 12.21481025 12.21481025 +O 10.20531577 11.86296546 11.86296546 +O 13.85397258 13.22837797 13.22837797 +C 10.80769241 11.37353923 11.37353923 +C 13.04933831 12.21772165 12.21772165 +C 13.42310663 11.38684378 11.38684378 +H 11.18813012 10.35412627 10.35412627 +H 10.06170356 11.42164556 11.42164556 +H 12.82821464 10.54022837 10.54022837 +H 14.38627262 11.52985547 11.52985547 +H 10.82136317 11.75283978 11.75283978 +H 13.36017593 13.74401745 13.74401745 +""", +) + + +entry( + index = 631, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.449017,0.0285632,-3.888e-05,2.87544e-08,-8.64409e-12,-9361.38,1.00461], Tmin=(298.15,'K'), Tmax=(779.993,'K')), NASAPolynomial(coeffs=[2.57098,0.0130757,-9.0956e-06,3.29703e-09,-4.84477e-13,-9832.49,-12.8147], Tmin=(779.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.5434,'kJ/mol'), Cp0=(0.000666625,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.925556623502576 [kcal/mol] +Sf298: 10.86725363991622 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0116307 1.64093417 12.60767218 +Pt 2.84625563 1.62469802 12.56677632 +Pt 5.68905641 1.64675681 12.65119518 +Pt 1.403056 4.09084704 12.60644208 +Pt 4.23322149 4.08270491 12.57708156 +Pt 7.07075361 4.09173623 12.58960823 +Pt 2.82387489 6.54102322 12.59807821 +Pt 5.65847496 6.5502165 12.58013484 +Pt 8.49619749 6.51221395 12.64606283 +Pt -0.01861571 0.00228163 14.91455169 +Pt 2.80954723 0.01631714 14.92974664 +Pt 5.64673969 0.00713326 14.94450786 +Pt 1.45346008 2.42556482 14.86844582 +Pt 4.22234534 2.45868616 14.92381409 +Pt 7.05946341 2.47267752 15.00193969 +Pt 2.81894944 4.91237492 14.91811711 +Pt 5.59877441 4.93616134 14.86835899 +Pt 8.46407264 4.91569437 14.99365904 +O 7.44905989 3.02686358 17.00913122 +N 8.12863813 4.25776675 16.99786546 +H 7.55604582 4.95228739 17.48241479 +H 9.02797655 4.13717959 17.46895642 +""", +) + + +entry( + index = 632, + label = "C=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23661,0.0574768,-8.05793e-05,6.12946e-08,-1.87387e-11,-852.326,34.4924], Tmin=(298.15,'K'), Tmax=(787.795,'K')), NASAPolynomial(coeffs=[4.76968,0.0219028,-1.28449e-05,3.97495e-09,-5.48823e-13,-1956.23,2.36225], Tmin=(787.795,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.52003,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.8634012323285744 [kcal/mol] +Sf298: 71.15036408285233 [cal/(mol-K)] +O 14.91802815 9.95751127 9.95751127 +N 11.8904404 11.33548001 11.33548001 +C 13.21928099 11.67469124 11.67469124 +C 11.06155048 12.26666093 12.26666093 +C 14.1067457 10.7412805 10.7412805 +H 13.60536666 12.69312796 12.69312796 +H 10.02452248 11.99978051 11.99978051 +H 11.34094202 13.32217395 13.32217395 +""", +) + + +entry( + index = 633, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.270001,0.0265944,-3.13778e-05,2.12485e-08,-5.96808e-12,8530.75,8.30672], Tmin=(298.15,'K'), Tmax=(827.079,'K')), NASAPolynomial(coeffs=[2.34341,0.0139546,-8.4528e-06,2.76892e-09,-3.8198e-13,8098.47,-3.80516], Tmin=(827.079,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.5142,'kJ/mol'), Cp0=(8.31471,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.666683120816845 [kcal/mol] +Sf298: 26.779748637097832 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00251854 1.64769065 12.58517929 +Pt 2.83257391 1.64666001 12.58542889 +Pt 5.66420023 1.6473436 12.59346423 +Pt 1.41669449 4.09439014 12.58336762 +Pt 4.26638081 4.10626371 12.62818585 +Pt 7.06599008 4.10467977 12.6240491 +Pt 2.83338753 6.54989742 12.59110857 +Pt 5.66448169 6.53610131 12.62851033 +Pt 8.49419198 6.54865486 12.59449638 +Pt -0.0025533 0.03397556 14.91377411 +Pt 2.84213736 0.03566373 14.91821983 +Pt 5.66546265 0.02041818 14.91838396 +Pt 1.42022857 2.47396887 14.92008611 +Pt 4.24445509 2.46019395 14.91679433 +Pt 7.0858434 2.4647812 14.913375 +Pt 2.82566726 4.9250053 14.90696463 +Pt 5.66353186 4.93814897 15.08893102 +Pt 8.50348634 4.92416057 14.91041286 +N 4.55429135 5.0995029 17.85439385 +N 5.72751657 4.97572174 17.19163256 +H 4.11082206 6.01789034 17.902827 +H 3.90786266 4.34262112 17.66297667 +H 6.27310074 5.81473473 17.40529327 + + The two lowest frequencies, 0.0 and 75.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 634, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.96488,0.0970901,-9.8734e-05,5.7651e-08,-1.42596e-11,-53001.9,53.136], Tmin=(298.15,'K'), Tmax=(917.421,'K')), NASAPolynomial(coeffs=[3.14984,0.0573493,-3.37566e-05,1.04333e-08,-1.39255e-12,-54674.3,9.94831], Tmin=(917.421,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-443.428,'kJ/mol'), Cp0=(0.000344764,'J/(mol*K)'), CpInf=(0.00422264,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.80948732576277 [kcal/mol] +Sf298: 87.80028735276099 [cal/(mol-K)] +O 15.20517616 10.00093252 10.00093252 +O 13.55663419 12.36855535 12.36855535 +C 13.81467785 11.63457346 11.63457346 +C 11.49300843 12.04208827 12.04208827 +C 15.2251929 11.15855708 11.15855708 +C 10.97564584 10.65578022 10.65578022 +C 13.00748151 12.07414056 12.07414056 +H 11.0855803 12.81229759 12.81229759 +H 11.17248026 12.24436277 12.24436277 +H 13.86717218 12.49465239 12.49465239 +H 13.27186412 10.84838541 10.84838541 +H 15.74839849 10.85276433 10.85276433 +H 15.79312581 11.96818533 11.96818533 +H 11.2659644 10.45142379 10.45142379 +H 11.38275962 9.86038871 9.86038871 +H 9.88748176 10.61710676 10.61710676 +H 14.93032416 10.30459959 10.30459959 +""", +) + + +entry( + index = 635, + label = "C=C(O)CCC", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.47663,0.0892089,-9.02734e-05,5.28752e-08,-1.31389e-11,-25731.1,49.5365], Tmin=(298.15,'K'), Tmax=(914.938,'K')), NASAPolynomial(coeffs=[2.86092,0.0527573,-3.05112e-05,9.32857e-09,-1.23978e-12,-27256.7,10.054], Tmin=(914.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-216.458,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.892342710603444 [kcal/mol] +Sf298: 82.17507817181932 [cal/(mol-K)] +O 10.29395574 10.67710143 10.67710143 +C 13.51411117 11.77927909 11.77927909 +C 12.39813093 10.87226739 10.87226739 +C 14.32145505 12.48480016 12.48480016 +C 11.1826638 11.54620813 11.54620813 +C 10.87525977 12.84566389 12.84566389 +H 13.08972148 12.51147214 12.51147214 +H 14.19149828 11.15832924 11.15832924 +H 12.04949103 10.21371924 10.21371924 +H 12.82351011 10.2081459 10.2081459 +H 15.11092059 13.10161004 13.10161004 +H 13.69297688 13.12739784 13.12739784 +H 14.7981954 11.75394099 11.75394099 +H 9.95692431 13.20358791 13.20358791 +H 11.52709681 13.56411402 13.56411402 +H 10.64320985 9.7778097 9.7778097 +""", +) + + +entry( + index = 636, + label = "CNC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27388,0.0506562,-6.05056e-05,4.33056e-08,-1.30028e-11,-27578.1,35.2601], Tmin=(298.15,'K'), Tmax=(789.481,'K')), NASAPolynomial(coeffs=[2.60528,0.0259362,-1.35395e-05,3.6471e-09,-4.44767e-13,-28348.6,12.8741], Tmin=(789.481,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-229.963,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215427,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.58342745048293 [kcal/mol] +Sf298: 69.69320246392711 [cal/(mol-K)] +O 13.31645423 10.01617904 10.01617904 +N 12.16970438 11.99588774 11.99588774 +C 10.83727458 11.40031793 11.40031793 +C 13.3001324 11.24124509 11.24124509 +H 10.7253981 10.77315487 10.77315487 +H 10.66568862 10.77725879 10.77725879 +H 10.09690844 12.19661342 12.19661342 +H 12.26608156 12.99821319 12.99821319 +H 14.22017483 11.85473028 11.85473028 +""", +) + + +entry( + index = 637, + label = "CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44474,0.0614379,-6.45361e-05,3.97896e-08,-1.04636e-11,-52043.5,40.8576], Tmin=(298.15,'K'), Tmax=(870.023,'K')), NASAPolynomial(coeffs=[2.08629,0.036007,-2.0688e-05,6.18826e-09,-8.07729e-13,-53005.8,14.944], Tmin=(870.023,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-434.142,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267132,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.02516209964651 [kcal/mol] +Sf298: 73.53840809281363 [cal/(mol-K)] +O 12.73049004 10.89763204 10.89763204 +O 13.69669756 12.7869996 12.7869996 +C 11.49070847 11.13913425 11.13913425 +C 10.54673722 12.02199464 12.02199464 +C 13.71929554 11.80607836 11.80607836 +H 11.07856481 10.14234786 10.14234786 +H 11.74265272 11.58651957 11.58651957 +H 10.3226655 11.57452303 11.57452303 +H 10.97713229 13.01173182 13.01173182 +H 9.60898257 12.13945771 12.13945771 +H 14.56858208 11.50673776 11.50673776 +""", +) + + +entry( + index = 638, + label = "OCN=N", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26366,0.050335,-6.40792e-05,4.61403e-08,-1.36198e-11,-285.305,34.87], Tmin=(298.15,'K'), Tmax=(806.523,'K')), NASAPolynomial(coeffs=[3.27975,0.0228415,-1.29448e-05,3.87207e-09,-5.17562e-13,-1179.46,9.3183], Tmin=(806.523,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.0255,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018954,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.5786567273913217 [kcal/mol] +Sf298: 68.57540141538944 [cal/(mol-K)] +O 13.52902108 9.99359723 9.99359723 +N 11.68101887 11.44101386 11.44101386 +N 10.45031318 11.32682464 11.32682464 +C 12.39411403 10.5730633 10.5730633 +H 12.6536565 11.22642223 11.22642223 +H 11.75659418 9.74818331 9.74818331 +H 14.10434323 10.70516543 10.70516543 +H 10.06079926 10.58080285 10.58080285 +""", +) + + +entry( + index = 639, + label = "CCC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28232,0.0495555,-5.79459e-05,4.09723e-08,-1.22119e-11,3052.34,34.6561], Tmin=(298.15,'K'), Tmax=(793.568,'K')), NASAPolynomial(coeffs=[2.38563,0.0260234,-1.34597e-05,3.59491e-09,-4.35258e-13,2311.57,13.2158], Tmin=(793.568,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(24.6754,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021542,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.219991749602869 [kcal/mol] +Sf298: 67.93356826923379 [cal/(mol-K)] +N 14.11930351 10.07210261 10.07210261 +C 12.01577768 11.61258921 11.61258921 +C 10.69909657 10.83853736 10.83853736 +C 13.19657941 10.76515437 10.76515437 +H 12.0852665 12.43755164 12.43755164 +H 12.05481467 12.05756059 12.05756059 +H 10.64740445 10.40664069 10.40664069 +H 10.61112363 10.03185688 10.03185688 +H 9.85436582 11.51646863 11.51646863 +""", +) + + +entry( + index = 640, + label = "1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.16025,0.0133777,-1.51041e-05,9.83905e-09,-2.75086e-12,-7747.33,2.6434], Tmin=(298.15,'K'), Tmax=(789.861,'K')), NASAPolynomial(coeffs=[2.11595,0.00853787,-5.91303e-06,2.0815e-09,-2.95513e-13,-7898.31,-1.74185], Tmin=(789.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-64.0398,'kJ/mol'), Cp0=(8.31818,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.756858952501494 [kcal/mol] +Sf298: 25.1395650182859 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00877001 1.63139721 12.57838755 +Pt 2.83211147 1.63534496 12.58079688 +Pt 5.66447961 1.63420929 12.59296796 +Pt 1.42075253 4.08352221 12.57747902 +Pt 4.26984684 4.09580137 12.6418226 +Pt 7.06958099 4.09246755 12.62951193 +Pt 2.83546513 6.53926381 12.59583418 +Pt 5.66824007 6.50667177 12.65888842 +Pt 8.4980029 6.53929332 12.59339536 +Pt -0.01314013 0.03877214 14.92185634 +Pt 2.85741644 0.04146416 14.91445129 +Pt 5.66978937 0.00770424 14.92311576 +Pt 1.41962816 2.46356881 14.92133489 +Pt 4.23657279 2.43748726 14.91450924 +Pt 7.09824768 2.43960275 14.89933068 +Pt 2.81099198 4.91338224 14.91348773 +Pt 5.66942829 4.93916864 15.0860778 +Pt 8.5276062 4.91011831 14.90343748 +O 6.51935639 4.66570803 17.84431652 +N 5.62299022 4.90453969 17.04017043 +H 4.707192 5.14050827 17.46868502 + + The two lowest frequencies, 23.7 and 75.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 641, + label = "CC(=O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3665,0.0668713,-7.90839e-05,5.36773e-08,-1.51295e-11,-49059.6,40.256], Tmin=(298.15,'K'), Tmax=(833.76,'K')), NASAPolynomial(coeffs=[3.57271,0.0335836,-1.92027e-05,5.80176e-09,-7.75688e-13,-50216.8,8.0392], Tmin=(833.76,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-409.097,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267114,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.7747774040995 [kcal/mol] +Sf298: 75.38768502067305 [cal/(mol-K)] +O 14.47018937 11.22665998 11.22665998 +O 12.46561164 12.85762392 12.85762392 +C 13.155459 10.75679324 10.75679324 +C 10.65830741 11.46087413 11.46087413 +C 12.1075935 11.79239418 11.79239418 +H 12.97427451 9.84798847 9.84798847 +H 13.00592896 10.47912085 10.47912085 +H 10.01343497 12.21510274 12.21510274 +H 10.49137389 11.43914156 11.43914156 +H 10.40238428 10.46960842 10.46960842 +H 14.37348341 12.1195781 12.1195781 +""", +) + + +entry( + index = 642, + label = "CCCCN", + molecule = """ +1 N u0 p1 c0 {4,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.12881,0.0772598,-6.59365e-05,3.35017e-08,-7.50686e-12,-8713.02,48.5645], Tmin=(298.15,'K'), Tmax=(972.58,'K')), NASAPolynomial(coeffs=[0.665302,0.0534298,-2.91833e-05,8.30857e-09,-1.03095e-12,-9840.06,20.7725], Tmin=(972.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-75.0146,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396402,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.566290603184017 [kcal/mol] +Sf298: 78.935211403978 [cal/(mol-K)] +N 10.65638448 11.55790808 11.55790808 +C 13.04360925 12.23940044 12.23940044 +C 13.84942723 11.24793865 11.24793865 +C 11.67263887 12.61867621 12.61867621 +C 15.22559713 10.93328762 10.93328762 +H 13.63080716 13.15918708 13.15918708 +H 12.89909498 11.82971194 11.82971194 +H 13.28849014 10.31388031 10.31388031 +H 13.97574334 11.66240987 11.66240987 +H 11.24498895 13.43059798 13.43059798 +H 11.81022966 13.0166314 13.0166314 +H 15.79285862 10.25519227 10.25519227 +H 15.81557414 11.84568824 11.84568824 +H 15.13020547 10.46192083 10.46192083 +H 10.48186136 11.1674433 11.1674433 +H 10.97755157 10.79108006 10.79108006 +""", +) + + +entry( + index = 643, + label = "NN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.42267,0.0557081,-7.78164e-05,5.84189e-08,-1.74706e-11,28669.4,33.8652], Tmin=(298.15,'K'), Tmax=(808.474,'K')), NASAPolynomial(coeffs=[4.82225,0.0198661,-1.13224e-05,3.5925e-09,-5.18258e-13,27497.8,0.452364], Tmin=(808.474,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(237.739,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.30126280386008 [kcal/mol] +Sf298: 66.94832750165793 [cal/(mol-K)] +N 13.95083114 11.34607171 11.34607171 +N 10.63872654 10.47849114 10.47849114 +N 12.7198378 11.16962771 11.16962771 +N 11.8682865 10.65643327 10.65643327 +H 14.6796308 11.2616222 11.2616222 +H 14.09384198 10.71883319 10.71883319 +H 10.49602162 11.1036155 11.1036155 +H 9.90859396 10.56192449 10.56192449 +""", +) + + +entry( + index = 644, + label = "C(N=N)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6938,0.0572156,-6.98216e-05,4.83611e-08,-1.38837e-11,4237.51,37.4364], Tmin=(298.15,'K'), Tmax=(819.149,'K')), NASAPolynomial(coeffs=[3.25113,0.028188,-1.66709e-05,5.10743e-09,-6.83817e-13,3263.48,9.94105], Tmin=(819.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.3773,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215459,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.826604946856781 [kcal/mol] +Sf298: 72.4114909040636 [cal/(mol-K)] +O 10.81763269 12.289444 12.289444 +N 12.97278822 11.55808336 11.55808336 +N 13.88352689 12.09755975 12.09755975 +C 12.13479194 10.54246576 10.54246576 +C 10.90148858 11.1471661 11.1471661 +H 11.80382069 9.81714652 9.81714652 +H 12.68407941 10.00080451 10.00080451 +H 10.07416649 10.42059744 10.42059744 +H 13.95830783 11.71561576 11.71561576 +""", +) + + +entry( + index = 645, + label = "COCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16463,0.058178,-6.15488e-05,3.92662e-08,-1.07011e-11,-22211.3,38.8226], Tmin=(298.15,'K'), Tmax=(849.262,'K')), NASAPolynomial(coeffs=[2.06351,0.0335535,-1.80558e-05,5.12426e-09,-6.50596e-13,-23099.3,14.4542], Tmin=(849.262,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-185.936,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.81413110676665 [kcal/mol] +Sf298: 70.98876441755993 [cal/(mol-K)] +O 11.93692565 10.68596178 10.68596178 +N 10.08731215 12.02619022 12.02619022 +C 10.87573443 10.82065902 10.82065902 +C 13.04764337 11.54509529 11.54509529 +H 10.22916376 9.96649258 9.96649258 +H 11.29690245 10.73142079 10.73142079 +H 12.79977287 12.60200184 12.60200184 +H 13.43155346 11.42730383 11.42730383 +H 13.82490491 11.25730935 11.25730935 +H 9.70551664 12.18316855 12.18316855 +H 10.60899909 12.84824542 12.84824542 +""", +) + + +entry( + index = 646, + label = "C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16932,0.0591257,-7.1123e-05,4.70629e-08,-1.27657e-11,-39690.4,38.8783], Tmin=(298.15,'K'), Tmax=(863.455,'K')), NASAPolynomial(coeffs=[3.47069,0.0283623,-1.76749e-05,5.79175e-09,-8.14985e-13,-40836.9,7.81965], Tmin=(863.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-331.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.60711020543462 [kcal/mol] +Sf298: 70.89133941407547 [cal/(mol-K)] +O 12.08714566 11.91099959 11.91099959 +O 10.61242349 10.14561656 10.14561656 +C 13.20622225 11.08117065 11.08117065 +C 14.41799369 11.62428842 11.62428842 +C 10.84866143 11.32651117 11.32651117 +H 12.98814149 10.02470718 10.02470718 +H 14.56196324 12.69519931 12.69519931 +H 15.28999578 10.99118304 10.99118304 +H 10.10438265 12.12876427 12.12876427 +""", +) + + +entry( + index = 647, + label = "CCCOCOC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.03123,0.0950905,-8.26164e-05,4.28737e-08,-9.88905e-12,-47124.4,54.7389], Tmin=(298.15,'K'), Tmax=(940.618,'K')), NASAPolynomial(coeffs=[0.688294,0.0665203,-3.70632e-05,1.0593e-08,-1.31081e-12,-48388.7,22.7313], Tmin=(940.618,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-394.708,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00473872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.11662038411843 [kcal/mol] +Sf298: 90.230648373832 [cal/(mol-K)] +O 14.17228132 11.49657936 11.49657936 +O 12.037147 11.55161393 11.55161393 +C 16.50264858 11.66793183 11.66793183 +C 15.15981795 11.07674203 11.07674203 +C 17.03663051 11.11254848 11.11254848 +C 12.88656391 11.02375108 11.02375108 +C 10.67949406 11.1655418 11.1655418 +H 16.397168 12.75594062 12.75594062 +H 17.21495288 11.46179219 11.46179219 +H 15.21292074 9.97634933 9.97634933 +H 14.8761048 11.42150538 11.42150538 +H 18.00229312 11.55761572 11.55761572 +H 17.17524278 10.02896301 10.02896301 +H 16.34675101 11.3181825 11.3181825 +H 12.86319373 9.91581229 9.91581229 +H 12.57272061 11.36990487 11.36990487 +H 10.29536806 11.52165973 11.52165973 +H 10.56101841 10.07471533 10.07471533 +H 10.10936043 11.62386332 11.62386332 +""", +) + + +entry( + index = 648, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.09611,0.0871308,-9.84691e-05,6.20831e-08,-1.6149e-11,-17318.8,46.1885], Tmin=(298.15,'K'), Tmax=(893.479,'K')), NASAPolynomial(coeffs=[4.41777,0.0445381,-2.69627e-05,8.72846e-09,-1.22002e-12,-19018.9,1.36116], Tmin=(893.479,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.201,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.2438088327412 [kcal/mol] +Sf298: 78.0257767355265 [cal/(mol-K)] +O 10.64162481 13.08377683 13.08377683 +C 13.88734024 11.25195511 11.25195511 +C 12.9031266 12.35728114 12.35728114 +C 11.47036183 12.01222649 12.01222649 +C 13.31626093 13.60428745 13.60428745 +C 10.98171156 10.7861413 10.7861413 +H 13.73371253 10.84135885 10.84135885 +H 14.90827855 11.62660375 11.62660375 +H 13.7858714 10.42604278 10.42604278 +H 12.61935923 14.40233677 14.40233677 +H 14.37225635 13.84159279 13.84159279 +H 9.91423528 10.59949856 10.59949856 +H 11.62849349 9.95354276 9.95354276 +H 9.72464537 12.78195333 12.78195333 +""", +) + + +entry( + index = 649, + label = "COCOC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1846,0.0701474,-8.74623e-05,6.21885e-08,-1.82495e-11,-27057.2,40.0232], Tmin=(298.15,'K'), Tmax=(807.398,'K')), NASAPolynomial(coeffs=[4.2538,0.0332987,-1.90089e-05,5.67059e-09,-7.50705e-13,-28258.4,5.72808], Tmin=(807.398,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.908,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.771202953904805 [kcal/mol] +Sf298: 78.32229216341769 [cal/(mol-K)] +O 10.97739213 10.46898165 10.46898165 +O 12.76754926 12.04049215 12.04049215 +N 14.62880619 10.43089731 10.43089731 +C 11.43854473 11.50395203 11.50395203 +C 10.58978201 10.82305852 10.82305852 +C 13.72779956 11.17184022 11.17184022 +H 10.82564521 12.4074537 12.4074537 +H 11.59514936 11.13909833 11.13909833 +H 9.87157817 11.6483482 11.6483482 +H 10.12816805 9.9322232 9.9322232 +H 11.4663069 11.10041062 11.10041062 +""", +) + + +entry( + index = 650, + label = "COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43022,0.0695677,-8.51688e-05,5.88991e-08,-1.67547e-11,-42404.1,40.8757], Tmin=(298.15,'K'), Tmax=(830.934,'K')), NASAPolynomial(coeffs=[4.17417,0.0329588,-1.90784e-05,5.87061e-09,-7.99233e-13,-43667.7,5.59782], Tmin=(830.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-353.738,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.43646479043309 [kcal/mol] +Sf298: 77.04296126773998 [cal/(mol-K)] +O 12.6114788 11.30478151 11.30478151 +O 11.9224036 10.35531235 10.35531235 +O 14.79510685 10.57193245 10.57193245 +C 13.84798315 11.61517602 11.61517602 +C 10.56282651 10.77998918 10.77998918 +H 13.6617784 11.94172361 11.94172361 +H 14.24173938 12.42799716 12.42799716 +H 10.07979697 10.05052845 10.05052845 +H 10.46771962 11.78416878 11.78416878 +H 10.10811647 10.74258878 10.74258878 +H 14.51222286 9.88311207 9.88311207 +""", +) + + +entry( + index = 651, + label = "C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2858,0.0617596,-7.72042e-05,5.21178e-08,-1.42549e-11,-46198.7,39.1045], Tmin=(298.15,'K'), Tmax=(862.691,'K')), NASAPolynomial(coeffs=[4.14318,0.0273137,-1.73112e-05,5.83354e-09,-8.42014e-13,-47480.5,4.3613], Tmin=(862.691,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-385.368,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215464,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.46519992875136 [kcal/mol] +Sf298: 71.12801747235282 [cal/(mol-K)] +O 13.70449839 12.72316994 12.72316994 +O 14.28924696 10.54013602 10.54013602 +C 11.98278484 11.06988552 11.06988552 +C 13.4221083 11.38235162 11.38235162 +C 11.01350196 11.97956316 11.97956316 +H 11.76652885 10.00959266 10.00959266 +H 11.22676576 13.03911936 13.03911936 +H 9.97544788 11.67656926 11.67656926 +H 14.66510479 12.79970831 12.79970831 +""", +) + + +entry( + index = 652, + label = "C=C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97713,0.0615986,-7.9267e-05,5.5732e-08,-1.58969e-11,39229.6,37.5747], Tmin=(298.15,'K'), Tmax=(832.645,'K')), NASAPolynomial(coeffs=[4.30602,0.0266107,-1.62369e-05,5.26637e-09,-7.44777e-13,38016.7,3.77159], Tmin=(832.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(325.198,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215464,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 80.44341689139411 [kcal/mol] +Sf298: 71.36211889384568 [cal/(mol-K)] +N 14.000899 12.21549101 12.21549101 +N 15.1528448 11.69964506 11.69964506 +C 12.97084028 11.2547724 11.2547724 +C 10.45096905 11.96605071 11.96605071 +C 11.70497959 11.62300896 11.62300896 +H 13.26706915 10.21966605 10.21966605 +H 9.88611609 11.9725733 11.9725733 +H 9.9307689 12.26255361 12.26255361 +H 15.81954604 12.47700178 12.47700178 +""", +) + + +entry( + index = 653, + label = "CC(O)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.37897,0.0906001,-9.45736e-05,5.71929e-08,-1.46157e-11,-52974.3,49.7963], Tmin=(298.15,'K'), Tmax=(896.531,'K')), NASAPolynomial(coeffs=[3.27523,0.0519893,-2.99751e-05,9.15838e-09,-1.22153e-12,-54526.1,8.98981], Tmin=(896.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-442.833,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.0039637,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.9094370290345 [kcal/mol] +Sf298: 84.31141358308348 [cal/(mol-K)] +O 11.71842154 10.68267311 10.68267311 +O 15.78097429 11.71408319 11.71408319 +C 12.01734295 11.32991586 11.32991586 +C 13.37010319 12.01817183 12.01817183 +C 14.50450562 11.05383556 11.05383556 +C 10.9074057 12.30352551 12.30352551 +H 12.11108481 10.55845672 10.55845672 +H 13.61071014 12.52612003 12.52612003 +H 13.29533602 12.78673882 12.78673882 +H 14.34409973 10.61765252 10.61765252 +H 14.54427318 10.23252712 10.23252712 +H 9.95261048 11.78177534 11.78177534 +H 10.79169092 13.07822172 13.07822172 +H 11.13483941 12.78325372 12.78325372 +H 10.85642383 10.25384149 10.25384149 +H 15.99055591 12.0758192 12.0758192 +""", +) + + +entry( + index = 654, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.434,0.0653793,-8.0534e-05,5.46233e-08,-1.50942e-11,-51403.6,40.2835], Tmin=(298.15,'K'), Tmax=(854.653,'K')), NASAPolynomial(coeffs=[4.17542,0.0297643,-1.80249e-05,5.8623e-09,-8.30493e-13,-52704.3,4.76771], Tmin=(854.653,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-428.679,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.62620948875464 [kcal/mol] +Sf298: 73.68339488571013 [cal/(mol-K)] +O 14.09030159 10.44192704 10.44192704 +O 13.48761679 12.52305937 12.52305937 +N 10.78237356 11.82190259 11.82190259 +C 11.78136057 10.99923711 10.99923711 +C 13.18051147 11.4325068 11.4325068 +H 11.652282 9.94831006 9.94831006 +H 11.75539717 11.0422752 11.0422752 +H 9.88525448 11.74153139 11.74153139 +H 11.06268969 12.79737587 12.79737587 +H 14.96652171 10.80255312 10.80255312 +""", +) + + +entry( + index = 655, + label = "CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29234,0.0780804,-6.1385e-05,2.88066e-08,-6.08612e-12,-15420.4,48.6462], Tmin=(298.15,'K'), Tmax=(1001.85,'K')), NASAPolynomial(coeffs=[-0.176267,0.0576553,-3.08059e-05,8.45965e-09,-1.00911e-12,-16445.6,23.9544], Tmin=(1001.85,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.927,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422238,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.856912543026034 [kcal/mol] +Sf298: 78.0570078149741 [cal/(mol-K)] +C 12.03107315 11.94947372 11.94947372 +C 13.39021369 11.60145321 11.60145321 +C 11.64518486 13.41848447 13.41848447 +C 10.92829453 11.01805654 11.01805654 +C 14.57737174 12.40936102 12.40936102 +H 12.12286482 11.78108464 11.78108464 +H 13.58396271 10.53508778 10.53508778 +H 13.31664757 11.73610666 11.73610666 +H 14.50774219 13.46477378 13.46477378 +H 15.51940697 12.03250222 12.03250222 +H 14.6360715 12.34807175 12.34807175 +H 12.35656553 14.10132669 14.10132669 +H 11.60692006 13.65389595 13.65389595 +H 10.65878308 13.62811473 13.62811473 +H 11.17206424 9.96793945 9.96793945 +H 9.97183222 11.22985326 11.22985326 +H 10.78870537 11.1455446 11.1455446 +""", +) + + +entry( + index = 656, + label = "CC=CON", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64996,0.0716029,-8.41657e-05,5.71156e-08,-1.60931e-11,-1004.77,42.3337], Tmin=(298.15,'K'), Tmax=(835.529,'K')), NASAPolynomial(coeffs=[3.80601,0.0359112,-2.00948e-05,5.99786e-09,-7.99281e-13,-2250.81,7.70206], Tmin=(835.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.67109,'kJ/mol'), Cp0=(0.00034476,'J/(mol*K)'), CpInf=(0.00292945,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.8931508661117448 [kcal/mol] +Sf298: 78.71750522424321 [cal/(mol-K)] +O 13.74486072 12.04839551 12.04839551 +N 15.20031544 11.92185167 11.92185167 +C 10.83186681 12.09464581 12.09464581 +C 11.80963588 11.04016182 11.04016182 +C 13.12641623 11.03658557 11.03658557 +H 11.32558934 12.92286905 12.92286905 +H 10.28864212 12.49673437 12.49673437 +H 10.07948183 11.68286468 11.68286468 +H 11.42586877 10.17706182 10.17706182 +H 13.79704188 10.24901931 10.24901931 +H 15.49729352 12.04802254 12.04802254 +H 15.46680583 12.78521726 12.78521726 +""", +) + + +entry( + index = 657, + label = "NC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.66673,0.0513796,-7.89017e-05,6.4349e-08,-2.06829e-11,-7064.53,31.1698], Tmin=(298.15,'K'), Tmax=(762.16,'K')), NASAPolynomial(coeffs=[5.21291,0.0152754,-7.84903e-06,2.20201e-09,-2.98743e-13,-8113.26,-0.152338], Tmin=(762.16,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-58.832,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.642492898482555 [kcal/mol] +Sf298: 67.58260979339371 [cal/(mol-K)] +O 14.02772999 10.11734564 10.11734564 +N 10.62737651 10.52592304 10.52592304 +C 11.83588502 11.3018044 11.3018044 +C 12.99407142 10.66607387 10.66607387 +H 11.87676188 12.38426725 12.38426725 +H 10.10092231 10.62608325 10.62608325 +H 10.02846942 10.79149916 10.79149916 +""", +) + + +entry( + index = 658, + label = "C=C(O)C(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.74868,0.0864397,-0.000109936,7.41891e-08,-2.00893e-11,-36219.5,43.9707], Tmin=(298.15,'K'), Tmax=(874.682,'K')), NASAPolynomial(coeffs=[6.30243,0.0358995,-2.32602e-05,8.1228e-09,-1.20542e-12,-38152.6,-7.86425], Tmin=(874.682,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-303.026,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.81578547405037 [kcal/mol] +Sf298: 76.32762943745578 [cal/(mol-K)] +O 13.62358107 10.58443007 10.58443007 +O 11.36217824 10.95176065 10.95176065 +C 13.2156113 10.62214805 10.62214805 +C 11.76873245 10.8828871 10.8828871 +C 14.04545929 10.4325038 10.4325038 +C 10.93529804 11.02894167 11.02894167 +H 13.67791148 10.46251352 10.46251352 +H 15.0995122 10.23811436 10.23811436 +H 9.87805614 11.21224863 11.21224863 +H 11.30035189 10.96104232 10.96104232 +H 14.5681105 10.38227314 10.38227314 +H 10.40918102 11.11012318 11.11012318 +""", +) + + +entry( + index = 659, + label = "OCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25677,0.058126,-6.53336e-05,4.19933e-08,-1.12284e-11,-47309.3,38.9272], Tmin=(298.15,'K'), Tmax=(871.412,'K')), NASAPolynomial(coeffs=[2.79083,0.0303656,-1.75476e-05,5.4345e-09,-7.39851e-13,-48363.3,10.5834], Tmin=(871.412,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-394.69,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.80436274624793 [kcal/mol] +Sf298: 69.83426096774203 [cal/(mol-K)] +O 9.92354705 11.97398407 11.97398407 +O 12.72777547 12.6697242 12.6697242 +C 10.89006833 11.0534085 11.0534085 +C 12.29126454 11.34466073 11.34466073 +H 10.89286641 11.06344001 11.06344001 +H 10.57175574 10.05898328 10.05898328 +H 12.29021544 11.33238849 11.33238849 +H 12.99619019 10.58354148 10.58354148 +H 10.29890064 12.8603942 12.8603942 +H 12.96044205 12.66440153 12.66440153 +""", +) + + +entry( + index = 660, + label = "C=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96592,0.0684523,-7.81863e-05,4.96442e-08,-1.29819e-11,-14019,41.7463], Tmin=(298.15,'K'), Tmax=(890.003,'K')), NASAPolynomial(coeffs=[3.57633,0.0345539,-2.10531e-05,6.847e-09,-9.60032e-13,-15361.4,6.23837], Tmin=(890.003,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.255,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267199,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.355368340214724 [kcal/mol] +Sf298: 72.51626457634625 [cal/(mol-K)] +O 10.09563118 10.90324431 10.90324431 +C 12.49974095 11.11109863 11.11109863 +C 13.68698056 11.93201379 11.93201379 +C 11.25732107 11.61998574 11.61998574 +C 14.94577366 11.4697491 11.4697491 +H 12.63410641 10.03037188 10.03037188 +H 13.53034986 13.00815965 13.00815965 +H 11.05660666 12.68442918 12.68442918 +H 15.16210026 10.40717974 10.40717974 +H 15.79213315 12.14117224 12.14117224 +H 10.30277657 9.95723127 9.95723127 +""", +) + + +entry( + index = 661, + label = "CCC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02882,0.088279,-9.4122e-05,5.78743e-08,-1.5056e-11,-47085,48.7519], Tmin=(298.15,'K'), Tmax=(879.976,'K')), NASAPolynomial(coeffs=[3.27651,0.0505354,-2.97997e-05,9.15548e-09,-1.21836e-12,-48547,9.74346], Tmin=(879.976,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-393.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370603,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.19340852199736 [kcal/mol] +Sf298: 84.87567504385382 [cal/(mol-K)] +O 13.08413148 11.80193639 11.80193639 +O 16.39434373 11.21739673 11.21739673 +C 12.03560448 11.15297615 11.15297615 +C 14.34565449 12.39247801 12.39247801 +C 10.63229713 11.58095784 11.58095784 +C 13.13373978 11.78697885 11.78697885 +C 15.61916744 11.62924846 11.62924846 +H 12.1460068 10.06706798 10.06706798 +H 12.19027582 11.37426713 11.37426713 +H 14.46839094 13.40368857 13.40368857 +H 14.23130682 12.43976157 12.43976157 +H 10.4881362 11.3721373 11.3721373 +H 10.48147706 12.65082046 12.65082046 +H 9.87241553 11.04320189 11.04320189 +H 15.78761183 11.46639169 11.46639169 +""", +) + + +entry( + index = 662, + label = "CCC=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25807,0.0718055,-7.40108e-05,4.45065e-08,-1.13632e-11,-22612.3,43.9019], Tmin=(298.15,'K'), Tmax=(895.135,'K')), NASAPolynomial(coeffs=[2.42391,0.0419482,-2.39813e-05,7.24837e-09,-9.58104e-13,-23808.6,12.4051], Tmin=(895.135,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.892,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318821,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.25460149558337 [kcal/mol] +Sf298: 75.76290199930445 [cal/(mol-K)] +O 10.53709936 12.7989728 12.7989728 +C 13.91309858 11.04718351 11.04718351 +C 14.82349287 12.02986964 12.02986964 +C 12.44527756 11.39197376 11.39197376 +C 11.87632751 12.47655161 12.47655161 +H 14.27393693 10.93869888 10.93869888 +H 14.02665164 10.05082528 10.05082528 +H 15.85682169 11.68006595 11.68006595 +H 14.79599233 13.02370017 13.02370017 +H 14.53344892 12.1322807 12.1322807 +H 11.80721252 10.67738594 10.67738594 +H 12.42139433 13.24069577 13.24069577 +H 10.0627806 12.11573042 12.11573042 +""", +) + + +entry( + index = 663, + label = "OCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60206,0.0642249,-7.56444e-05,4.90944e-08,-1.30623e-11,-39579.1,41.1584], Tmin=(298.15,'K'), Tmax=(878.475,'K')), NASAPolynomial(coeffs=[3.642,0.0312388,-1.9318e-05,6.34702e-09,-8.96506e-13,-40851.8,7.1489], Tmin=(878.475,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-330.557,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241254,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.26387911700421 [kcal/mol] +Sf298: 73.17822902868397 [cal/(mol-K)] +O 11.9512555 10.245507 10.245507 +O 10.63087334 12.10775247 12.10775247 +N 13.68963927 11.90454943 11.90454943 +C 10.88480088 11.15346685 11.15346685 +C 13.24625878 10.72873225 10.72873225 +H 11.13623971 11.71737371 11.71737371 +H 10.02875693 10.50043277 10.50043277 +H 13.92241943 9.88845119 9.88845119 +H 10.25668955 11.65847368 11.65847368 +H 12.96144184 12.6142824 12.6142824 +""", +) + + +entry( + index = 664, + label = "C=C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42843,0.0750631,-0.000102345,7.41962e-08,-2.15439e-11,22175.8,40.2816], Tmin=(298.15,'K'), Tmax=(824.201,'K')), NASAPolynomial(coeffs=[6.10301,0.0288044,-1.81553e-05,6.09662e-09,-8.87268e-13,20604.6,-3.8591], Tmin=(824.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(183.378,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0024128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.13729748536921 [kcal/mol] +Sf298: 77.8706784551804 [cal/(mol-K)] +O 9.63576001 10.78375418 10.78375418 +N 11.36823393 11.66712525 11.66712525 +N 10.01469972 11.59997187 11.59997187 +C 12.31825311 10.89759816 10.89759816 +C 14.89442597 11.15880007 11.15880007 +C 13.60925333 11.0208749 11.0208749 +H 11.65172334 12.34546305 12.34546305 +H 11.87434952 10.20172383 10.20172383 +H 15.47843795 11.86438375 11.86438375 +H 15.43295953 10.57725914 10.57725914 +""", +) + + +entry( + index = 665, + label = "NON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43147,0.0562249,-7.80195e-05,5.83039e-08,-1.74104e-11,16229,34.8386], Tmin=(298.15,'K'), Tmax=(807.68,'K')), NASAPolynomial(coeffs=[4.74638,0.0206785,-1.20067e-05,3.8188e-09,-5.46472e-13,15069.4,1.74243], Tmin=(807.68,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.307,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189556,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.61599092727058 [kcal/mol] +Sf298: 69.06948007939161 [cal/(mol-K)] +O 13.33434357 10.21304077 10.21304077 +N 13.66930564 11.48134468 11.48134468 +N 11.98880049 9.84700904 9.84700904 +C 11.15093534 10.57936532 10.57936532 +H 14.37390923 11.16133418 11.16133418 +H 14.17696666 11.98422616 11.98422616 +H 10.12881236 10.22329913 10.22329913 +H 11.41095598 11.49603278 11.49603278 +""", +) + + +entry( + index = 666, + label = "O=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78854,0.06626,-9.61326e-05,7.18212e-08,-2.12348e-11,-65502.3,37.2345], Tmin=(298.15,'K'), Tmax=(814.407,'K')), NASAPolynomial(coeffs=[6.21257,0.0220524,-1.47131e-05,5.17459e-09,-7.77013e-13,-66968.5,-4.34313], Tmin=(814.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-545.282,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189545,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.39498616796108 [kcal/mol] +Sf298: 74.35453837862798 [cal/(mol-K)] +O 13.43092135 12.35579454 12.35579454 +O 13.82101531 10.11587598 10.11587598 +O 10.07992353 12.88303302 12.88303302 +C 13.03633604 11.04156277 11.04156277 +C 11.57974871 10.90607338 10.90607338 +C 10.77887951 11.95764347 11.95764347 +H 11.14346419 9.92058652 9.92058652 +H 14.40208669 12.35249326 12.35249326 +""", +) + + +entry( + index = 667, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.145459,0.029649,-4.37604e-05,3.45891e-08,-1.09663e-11,8273.9,-1.20762], Tmin=(298.15,'K'), Tmax=(751.412,'K')), NASAPolynomial(coeffs=[3.21186,0.0117771,-8.08394e-06,2.93655e-09,-4.35345e-13,7769.35,-16.4452], Tmin=(751.412,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.3508,'kJ/mol'), Cp0=(5.42678e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.33008745496124 [kcal/mol] +Sf298: 10.213313283163897 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01738483 1.64733754 12.62631919 +Pt 2.8458957 1.64321671 12.61057236 +Pt 5.66141246 1.64344872 12.61424194 +Pt 1.41593097 4.08750579 12.58852588 +Pt 4.25372054 4.08119501 12.61414078 +Pt 7.06969534 4.08159873 12.61461745 +Pt 2.83374116 6.53984197 12.58834273 +Pt 5.66471066 6.51699499 12.62635813 +Pt 8.49483343 6.53815016 12.58870353 +Pt 0.00716854 0.0038785 14.92244073 +Pt 2.84444237 0.01300334 14.92320641 +Pt 5.66876533 -0.02334551 14.90980322 +Pt 1.43379687 2.45681048 14.92305842 +Pt 4.18224832 2.41459925 15.02381623 +Pt 7.17768004 2.39584647 15.02487893 +Pt 2.81417365 4.92070336 14.90956455 +Pt 5.66361621 5.01773289 15.02490655 +Pt 8.51345333 4.91506755 14.90563766 +N 5.72785072 3.30651045 17.470513 +N 5.70324138 3.29236527 16.09514911 +H 5.80061122 2.36731726 17.85553194 +H 4.94883282 3.83616497 17.85561502 +""", +) + + +entry( + index = 668, + label = "NNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90779,0.0752447,-9.68482e-05,6.73309e-08,-1.88173e-11,-4130.63,41.0501], Tmin=(298.15,'K'), Tmax=(852.757,'K')), NASAPolynomial(coeffs=[5.56125,0.0308319,-1.87319e-05,6.26582e-09,-9.16374e-13,-5745.7,-3.12503], Tmin=(852.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.7724,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267168,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.334753376699764 [kcal/mol] +Sf298: 74.45372731937769 [cal/(mol-K)] +O 11.3454481 13.03575842 13.03575842 +N 12.40697841 11.02519641 11.02519641 +N 13.70240989 11.57792947 11.57792947 +C 11.48692248 11.90777253 11.90777253 +C 10.76428469 11.63382239 11.63382239 +H 12.42697026 10.14456013 10.14456013 +H 14.3371934 11.40317492 11.40317492 +H 14.06700833 11.11358725 11.11358725 +H 9.91516513 12.24085407 12.24085407 +H 10.98545643 10.76367448 10.76367448 +H 10.82499851 13.67403121 13.67403121 +""", +) + + +entry( + index = 669, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55934,0.0444214,-4.36267e-05,2.62075e-08,-6.84378e-12,1064.8,34.8938], Tmin=(298.15,'K'), Tmax=(871.954,'K')), NASAPolynomial(coeffs=[1.0964,0.0276501,-1.47738e-05,4.14621e-09,-5.18172e-13,427.307,17.7581], Tmin=(871.954,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(7.75427,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215434,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.8514576487769037 [kcal/mol] +Sf298: 63.255124513789845 [cal/(mol-K)] +C 10.65044632 11.00647287 11.00647287 +C 12.00554524 11.10990798 11.10990798 +C 12.85413189 12.12422554 12.12422554 +H 9.86679978 10.88693737 10.88693737 +H 10.41945189 11.89044529 11.89044529 +H 10.58987035 10.12926395 10.12926395 +H 12.3023753 10.27363208 10.27363208 +H 13.82637397 12.13862361 12.13862361 +H 12.60139765 12.97678924 12.97678924 +""", +) + + +entry( + index = 670, + label = "ONN=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.71752,0.0555869,-7.38173e-05,5.25923e-08,-1.50205e-11,8456.71,35.6298], Tmin=(298.15,'K'), Tmax=(837.485,'K')), NASAPolynomial(coeffs=[4.35114,0.0218254,-1.33475e-05,4.45613e-09,-6.51108e-13,7272.74,2.78125], Tmin=(837.485,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.4126,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.99875482064245 [kcal/mol] +Sf298: 67.30543617434603 [cal/(mol-K)] +O 10.47548551 11.30097144 11.30097144 +N 11.60847664 12.25503143 12.25503143 +N 12.85107247 11.69754189 11.69754189 +C 13.05872915 10.51601332 10.51601332 +H 11.48782042 12.73861477 12.73861477 +H 12.26777126 9.84791606 9.84791606 +H 14.08881523 10.18477721 10.18477721 +H 10.05082426 11.51832875 11.51832875 +""", +) + + +entry( + index = 671, + label = "C=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55266,0.0673256,-8.38292e-05,5.68849e-08,-1.5667e-11,-8957.52,39.6014], Tmin=(298.15,'K'), Tmax=(858.077,'K')), NASAPolynomial(coeffs=[4.46153,0.0299632,-1.85099e-05,6.13143e-09,-8.78618e-13,-10332.7,2.16497], Tmin=(858.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-75.8133,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.224991913747676 [kcal/mol] +Sf298: 71.88379209043181 [cal/(mol-K)] +O 10.92158653 12.90905969 12.90905969 +N 13.02993729 12.24795934 12.24795934 +C 11.69456951 11.86651294 11.86651294 +C 11.15736784 10.66528474 10.66528474 +C 13.99338163 11.48144892 11.48144892 +H 11.77459567 9.86457122 9.86457122 +H 10.09361724 10.50530943 10.50530943 +H 13.85135744 10.51853359 10.51853359 +H 15.00955765 11.79642446 11.79642446 +H 11.48505505 13.6970971 13.6970971 +""", +) + + +entry( + index = 672, + label = "C=COCCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.49145,0.0846682,-7.87541e-05,4.25814e-08,-9.92324e-12,-21889.2,50.4722], Tmin=(298.15,'K'), Tmax=(953.147,'K')), NASAPolynomial(coeffs=[1.70278,0.0544812,-3.12551e-05,9.3638e-09,-1.21195e-12,-23260.8,16.1084], Tmin=(953.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.68,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396407,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.50253499197899 [kcal/mol] +Sf298: 82.02645980149964 [cal/(mol-K)] +O 13.10517868 10.96791666 10.96791666 +C 15.32930569 11.80190659 11.80190659 +C 13.88137355 11.87010797 11.87010797 +C 16.2474192 12.67396456 12.67396456 +C 11.7750636 10.85741037 10.85741037 +C 11.05497229 11.50012151 11.50012151 +H 15.38226859 12.11331804 12.11331804 +H 15.65867655 10.7589994 10.7589994 +H 13.7919375 11.5702316 11.5702316 +H 13.47996059 12.88648653 12.88648653 +H 16.22838271 12.35405432 12.35405432 +H 15.94962468 13.72499774 13.72499774 +H 17.28027986 12.61034185 12.61034185 +H 11.32807173 10.12897653 10.12897653 +H 11.46415309 12.22998375 12.22998375 +H 10.00052778 11.27780056 11.27780056 +""", +) + + +entry( + index = 673, + label = "ON=CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46165,0.0582031,-8.00192e-05,5.91575e-08,-1.75847e-11,-19949.2,35.8221], Tmin=(298.15,'K'), Tmax=(806.153,'K')), NASAPolynomial(coeffs=[4.69448,0.0226955,-1.39504e-05,4.52029e-09,-6.40862e-13,-21102.9,2.83998], Tmin=(806.153,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-166.474,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189579,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.152604406775986 [kcal/mol] +Sf298: 71.6915493731499 [cal/(mol-K)] +O 14.21983184 11.45207169 11.45207169 +O 10.17959347 12.42410326 12.42410326 +N 12.94127785 11.95446611 11.95446611 +C 12.08596024 11.00169986 11.00169986 +C 10.65837572 11.3124095 11.3124095 +H 12.38071245 9.95538257 9.95538257 +H 10.02824116 10.40251331 10.40251331 +H 14.75423609 12.2569742 12.2569742 +""", +) + + +entry( + index = 674, + label = "CC(=C)N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21675,0.0641476,-7.83048e-05,5.35745e-08,-1.5069e-11,6054.35,38.8396], Tmin=(298.15,'K'), Tmax=(837.895,'K')), NASAPolynomial(coeffs=[3.82874,0.0305172,-1.81067e-05,5.68369e-09,-7.81584e-13,4873.54,6.09449], Tmin=(837.895,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(49.2108,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241339,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.609624076017347 [kcal/mol] +Sf298: 72.72279878382878 [cal/(mol-K)] +O 10.77194448 13.69722967 13.69722967 +N 11.92683609 13.26255564 13.26255564 +C 10.76790171 10.99629607 10.99629607 +C 12.0150194 11.82000228 11.82000228 +C 13.28372395 11.37392459 11.37392459 +H 10.15332511 11.15348652 11.15348652 +H 11.00544471 9.93699177 9.93699177 +H 10.15825027 11.30106401 11.30106401 +H 13.52160346 10.32017408 10.32017408 +H 14.09841486 12.08439362 12.08439362 +""", +) + + +entry( + index = 675, + label = "NCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98347,0.0767154,-9.74409e-05,6.68221e-08,-1.85214e-11,-76794,43.171], Tmin=(298.15,'K'), Tmax=(854.628,'K')), NASAPolynomial(coeffs=[5.36101,0.0329785,-2.06742e-05,6.93759e-09,-1.00326e-12,-78391.1,-0.442518], Tmin=(854.628,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-639.962,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.65896061426767 [kcal/mol] +Sf298: 78.6226560082695 [cal/(mol-K)] +O 12.7234647 11.81575432 11.81575432 +O 14.90501357 12.01460739 12.01460739 +O 14.00106864 9.91674762 9.91674762 +N 10.32537785 11.78038592 11.78038592 +C 11.47427104 10.96657376 10.96657376 +C 13.87008728 11.12689302 11.12689302 +H 11.5508588 10.34300193 10.34300193 +H 11.49354581 10.34977472 10.34977472 +H 10.27028537 12.34398745 12.34398745 +H 10.23063143 12.37416513 12.37416513 +H 15.71133047 11.47682777 11.47682777 +""", +) + + +entry( + index = 676, + label = "O=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09314,0.0784196,-0.000116919,8.89477e-08,-2.66785e-11,-77275.7,39.2763], Tmin=(298.15,'K'), Tmax=(805.346,'K')), NASAPolynomial(coeffs=[7.75565,0.024534,-1.65512e-05,5.86032e-09,-8.85265e-13,-79023.1,-10.7139], Tmin=(805.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-643.111,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215445,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -150.20112902704167 [kcal/mol] +Sf298: 80.60912073780806 [cal/(mol-K)] +O 12.67976073 10.94153477 10.94153477 +O 14.79818342 11.4508948 11.4508948 +O 13.46046473 12.14793256 12.14793256 +O 9.84754196 12.81613307 12.81613307 +C 13.63015134 11.57509556 11.57509556 +C 11.38662249 10.85667997 10.85667997 +C 10.57954799 11.90231556 11.90231556 +H 11.07980507 9.91772453 9.91772453 +H 15.46358309 11.91978775 11.91978775 +""", +) + + +entry( + index = 677, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.36712,0.0839709,-9.64959e-05,6.41075e-08,-1.77877e-11,-50372.2,47.4592], Tmin=(298.15,'K'), Tmax=(842.803,'K')), NASAPolynomial(coeffs=[4.10362,0.0437681,-2.4944e-05,7.509e-09,-9.98869e-13,-51800.1,8.04148], Tmin=(842.803,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-420.446,'kJ/mol'), Cp0=(0.000349025,'J/(mol*K)'), CpInf=(0.00344637,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.73391984327948 [kcal/mol] +Sf298: 87.13596200804662 [cal/(mol-K)] +O 9.914091 12.00201959 12.00201959 +O 13.40796595 9.92385131 9.92385131 +C 12.35533293 11.76017565 11.76017565 +C 10.99361493 11.21913743 11.21913743 +C 14.91877741 11.45571499 11.45571499 +C 13.54707083 10.94057912 10.94057912 +H 12.40040921 11.8227882 11.8227882 +H 12.48958376 12.79196129 12.79196129 +H 10.9337189 11.16091714 11.16091714 +H 10.84748 10.21190767 10.21190767 +H 15.07911668 12.46078514 12.46078514 +H 14.99005197 11.53593443 11.53593443 +H 15.69320598 10.78718154 10.78718154 +H 9.91744217 12.86529944 12.86529944 +""", +) + + +entry( + index = 678, + label = "C=C(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18338,0.0620778,-7.86426e-05,5.39524e-08,-1.49985e-11,-39769.1,38.2939], Tmin=(298.15,'K'), Tmax=(850.941,'K')), NASAPolynomial(coeffs=[4.25348,0.0271194,-1.70191e-05,5.67349e-09,-8.14427e-13,-41034.8,3.61587], Tmin=(850.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-331.807,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.61829047346528 [kcal/mol] +Sf298: 70.76761835718582 [cal/(mol-K)] +O 12.27841824 13.44329412 13.44329412 +O 14.15155143 11.52714973 11.52714973 +C 11.92933994 12.13811896 12.13811896 +C 13.014998 11.1630468 11.1630468 +C 10.68251824 11.73505625 11.73505625 +H 12.74670485 10.09652584 10.09652584 +H 9.8746317 12.4343581 12.4343581 +H 10.47673494 10.67830394 10.67830394 +H 13.22804856 13.44976163 13.44976163 +""", +) + + +entry( + index = 679, + label = "CN=NC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.53652,0.0906637,-0.000104658,7.0318e-08,-1.98152e-11,-8233.83,47.8209], Tmin=(298.15,'K'), Tmax=(829.529,'K')), NASAPolynomial(coeffs=[4.34605,0.047833,-2.72113e-05,8.07841e-09,-1.05818e-12,-9707.54,6.62755], Tmin=(829.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.0602,'kJ/mol'), Cp0=(0.000344962,'J/(mol*K)'), CpInf=(0.00370501,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.62661722046132 [kcal/mol] +Sf298: 89.28107282324419 [cal/(mol-K)] +O 12.17483686 13.79535591 13.79535591 +N 14.34409396 12.10089907 12.10089907 +N 13.59776082 12.02267542 12.02267542 +C 11.21498098 11.8499966 11.8499966 +C 10.81241858 10.66014806 10.66014806 +C 15.65957166 11.48075261 11.48075261 +C 12.30978012 12.68576759 12.68576759 +H 10.36418226 12.51318316 12.51318316 +H 11.56504682 11.4833052 11.4833052 +H 10.50293647 11.00684795 11.00684795 +H 9.97435202 10.12864848 10.12864848 +H 11.63704039 9.95845718 9.95845718 +H 15.76443077 11.04857402 11.04857402 +H 15.7934306 10.7231708 10.7231708 +H 16.41264241 12.25362544 12.25362544 +""", +) + + +entry( + index = 680, + label = "CC(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.26726,0.0936139,-0.000103231,6.56907e-08,-1.74936e-11,-55152.3,48.5079], Tmin=(298.15,'K'), Tmax=(871.89,'K')), NASAPolynomial(coeffs=[4.15549,0.0503839,-2.88567e-05,8.82095e-09,-1.18676e-12,-56795.4,4.34054], Tmin=(871.89,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-460.743,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00396376,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -106.02674069254735 [kcal/mol] +Sf298: 84.17423328121431 [cal/(mol-K)] +O 13.12737148 10.86900514 10.86900514 +O 11.7548433 13.13467314 13.13467314 +C 13.25975956 11.2376628 11.2376628 +C 11.94847305 11.95218503 11.95218503 +C 14.49843701 12.09421023 12.09421023 +C 10.72882595 11.03237504 11.03237504 +H 13.32963803 10.32219108 10.32219108 +H 12.06314717 12.32226642 12.32226642 +H 14.5961566 12.32603925 12.32603925 +H 14.4352384 13.03184312 13.03184312 +H 15.40387301 11.56062791 11.56062791 +H 10.84731707 10.1790741 10.1790741 +H 9.83662367 11.58545666 11.58545666 +H 10.58261811 10.65062474 10.65062474 +H 13.99731716 10.61057284 10.61057284 +H 11.80221585 12.85469164 12.85469164 +""", +) + + +entry( + index = 681, + label = "C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2395,0.0594818,-6.89674e-05,4.5477e-08,-1.23936e-11,-22182,38.0868], Tmin=(298.15,'K'), Tmax=(860.885,'K')), NASAPolynomial(coeffs=[3.16796,0.0297101,-1.70927e-05,5.30495e-09,-7.27585e-13,-23285.2,8.13445], Tmin=(860.885,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-185.712,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024126,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.79258410507229 [kcal/mol] +Sf298: 68.89872963235658 [cal/(mol-K)] +O 12.41656547 13.09377045 13.09377045 +C 10.69576832 11.36067485 11.36067485 +C 12.14205064 11.74071081 11.74071081 +C 13.14828546 10.89078811 10.89078811 +H 10.09432179 11.84224858 11.84224858 +H 10.29486387 11.67043397 11.67043397 +H 10.56919829 10.28249503 10.28249503 +H 14.16786173 11.23964505 11.23964505 +H 12.95479335 9.83367285 9.83367285 +H 11.59331243 13.5751703 13.5751703 +""", +) + + +entry( + index = 682, + label = "CNC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42498,0.0743599,-7.42935e-05,4.40779e-08,-1.12175e-11,1643.63,44.1985], Tmin=(298.15,'K'), Tmax=(894.164,'K')), NASAPolynomial(coeffs=[2.13337,0.0450196,-2.50708e-05,7.37641e-09,-9.55431e-13,470.849,13.2923], Tmin=(894.164,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.6979,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344642,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.066901100617027 [kcal/mol] +Sf298: 75.94332961091776 [cal/(mol-K)] +N 12.58057036 11.89721538 11.89721538 +C 11.64727726 13.03892708 13.03892708 +C 13.96399266 12.22334634 12.22334634 +C 11.5676312 11.91741869 11.91741869 +C 10.54563208 11.03924322 11.03924322 +H 14.05156035 13.27360875 13.27360875 +H 14.58591248 12.06398412 12.06398412 +H 14.3646418 11.61088184 11.61088184 +H 10.76355763 13.0405517 13.0405517 +H 12.52590215 12.94578772 12.94578772 +H 11.71634117 14.00675322 14.00675322 +H 12.51830156 11.08171813 11.08171813 +H 9.72228963 11.13867745 11.13867745 +H 10.49900181 10.22671776 10.22671776 +""", +) + + +entry( + index = 683, + label = "CC=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60191,0.0540108,-6.59325e-05,4.62592e-08,-1.33902e-11,13311.8,35.5574], Tmin=(298.15,'K'), Tmax=(819.445,'K')), NASAPolynomial(coeffs=[3.18562,0.0257606,-1.42218e-05,4.19068e-09,-5.56113e-13,12363.3,8.78822], Tmin=(819.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(109.825,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.691190445814534 [kcal/mol] +Sf298: 68.12826595605338 [cal/(mol-K)] +N 14.47590667 11.09090403 11.09090403 +C 10.92468109 10.90942204 10.90942204 +C 12.1141833 11.83871854 11.83871854 +C 13.3467865 11.44121701 11.44121701 +H 11.21605343 9.88570641 9.88570641 +H 10.45633022 10.90942957 10.90942957 +H 10.16457391 11.21999737 11.21999737 +H 11.9636105 12.89680694 12.89680694 +H 15.10667449 10.80345515 10.80345515 +""", +) + + +entry( + index = 684, + label = "CC=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18001,0.0763825,-8.91131e-05,5.80664e-08,-1.56161e-11,-51051,44.1909], Tmin=(298.15,'K'), Tmax=(867.74,'K')), NASAPolynomial(coeffs=[4.08694,0.0382739,-2.32367e-05,7.45423e-09,-1.03427e-12,-52485.7,5.48049], Tmin=(867.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-426.127,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.53384463860523 [kcal/mol] +Sf298: 78.81963082120349 [cal/(mol-K)] +O 14.70420974 10.12596014 10.12596014 +O 14.82601375 11.77619295 11.77619295 +C 10.43147799 11.67801458 11.67801458 +C 11.92106262 11.71260319 11.71260319 +C 12.67341602 10.93353122 10.93353122 +C 14.14606181 11.02667322 11.02667322 +H 10.00600908 10.94403705 10.94403705 +H 10.09939277 11.4398874 11.4398874 +H 10.01222439 12.66183835 12.66183835 +H 12.42905362 12.42228596 12.42228596 +H 12.23257133 10.20371663 10.20371663 +H 15.66713479 10.24240616 10.24240616 +""", +) + + +entry( + index = 685, + label = "C=C=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71646,0.0502731,-7.5038e-05,6.0173e-08,-1.91408e-11,30469.8,30.6895], Tmin=(298.15,'K'), Tmax=(766.993,'K')), NASAPolynomial(coeffs=[4.78974,0.0163396,-8.6696e-06,2.48153e-09,-3.34979e-13,29471.8,1.02729], Tmin=(766.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(253.172,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163722,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.87166990835683 [kcal/mol] +Sf298: 65.68361384311851 [cal/(mol-K)] +N 14.51649049 10.09638056 10.09638056 +C 10.73388925 10.595855 10.595855 +C 12.03445641 10.43179323 10.43179323 +C 13.30453055 10.3506392 10.3506392 +H 10.02410245 9.85865529 9.85865529 +H 10.3055708 11.47739686 11.47739686 +H 15.14185071 10.81017045 10.81017045 +""", +) + + +entry( + index = 686, + label = "CNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64818,0.0696192,-7.91662e-05,5.25016e-08,-1.45734e-11,19574.7,40.9046], Tmin=(298.15,'K'), Tmax=(843.017,'K')), NASAPolynomial(coeffs=[3.30481,0.036624,-2.04496e-05,6.06189e-09,-7.99777e-13,18402.6,8.54864], Tmin=(843.017,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(161.379,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.68582690934955 [kcal/mol] +Sf298: 75.08925677129344 [cal/(mol-K)] +N 11.69709651 11.00016026 11.00016026 +C 11.15684325 12.34928673 12.34928673 +C 13.08968286 10.84113447 10.84113447 +C 14.92827356 12.69157249 12.69157249 +C 13.99532641 11.79358041 11.79358041 +H 11.47232585 12.93812031 12.93812031 +H 11.50170788 12.86915277 12.86915277 +H 10.06882593 12.29828502 12.29828502 +H 11.21046015 10.31543078 10.31543078 +H 13.41662311 9.80777979 9.80777979 +H 15.26453719 12.97445155 12.97445155 +H 15.41613913 13.20028638 13.20028638 +""", +) + + +entry( + index = 687, + label = "ONNO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54701,0.0573912,-8.03115e-05,5.97856e-08,-1.76988e-11,-127.039,35.4313], Tmin=(298.15,'K'), Tmax=(815.452,'K')), NASAPolynomial(coeffs=[5.02396,0.0202544,-1.20009e-05,3.93993e-09,-5.78046e-13,-1361.82,0.450112], Tmin=(815.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.75065,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.113082840905543 [kcal/mol] +Sf298: 69.4524417964532 [cal/(mol-K)] +O 10.33106444 10.29838817 10.29838817 +O 13.5940272 11.37054555 11.37054555 +N 11.57152172 11.00740979 11.00740979 +N 12.33735021 10.69713961 10.69713961 +H 11.34322338 11.99831401 11.99831401 +H 12.53698456 9.69832454 9.69832454 +H 9.96377273 10.55059799 10.55059799 +H 13.93555585 11.1071801 11.1071801 +""", +) + + +entry( + index = 688, + label = "COCONN", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3159,0.0831369,-9.51872e-05,6.32684e-08,-1.7589e-11,-15094.9,45.9967], Tmin=(298.15,'K'), Tmax=(841.232,'K')), NASAPolynomial(coeffs=[4.00282,0.04358,-2.46497e-05,7.36542e-09,-9.74775e-13,-16494.5,7.30233], Tmin=(841.232,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.111,'kJ/mol'), Cp0=(0.000344772,'J/(mol*K)'), CpInf=(0.00344733,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.65405019091671 [kcal/mol] +Sf298: 84.41718162246652 [cal/(mol-K)] +O 12.1797385 11.87849018 11.87849018 +O 14.24221344 11.86240031 11.86240031 +N 15.43416945 10.95868716 10.95868716 +N 16.33599754 11.06518558 11.06518558 +C 13.11029709 11.03729811 11.03729811 +C 10.8242697 11.48085198 11.48085198 +H 12.69729925 10.65354902 10.65354902 +H 13.39457545 10.19153126 10.19153126 +H 10.20933738 12.213367 12.213367 +H 10.56254143 11.47734782 11.47734782 +H 10.62475228 10.48574952 10.48574952 +H 15.85914834 11.46689049 11.46689049 +H 16.42769121 12.02742258 12.02742258 +H 16.00054892 10.48944621 10.48944621 +""", +) + + +entry( + index = 689, + label = "CC(=N)C", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22591,0.0574669,-5.88336e-05,3.63472e-08,-9.65971e-12,-1961.59,39.09], Tmin=(298.15,'K'), Tmax=(863.026,'K')), NASAPolynomial(coeffs=[1.75407,0.0343831,-1.87083e-05,5.34828e-09,-6.79081e-13,-2821.08,15.7986], Tmin=(863.026,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.6499,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.635732203611837 [kcal/mol] +Sf298: 70.59770513313775 [cal/(mol-K)] +N 12.1616699 13.03524133 13.03524133 +C 10.90512633 11.06589877 11.06589877 +C 13.42927643 11.02779052 11.02779052 +C 12.13935147 11.81178033 11.81178033 +H 10.74799498 10.1683374 10.1683374 +H 11.02936492 10.72880085 10.72880085 +H 10.0141896 11.69147309 11.69147309 +H 14.26067978 11.65815188 11.65815188 +H 13.36017145 10.16781401 10.16781401 +H 13.62599988 10.6289271 10.6289271 +H 11.22262734 13.44288347 13.44288347 +""", +) + + +entry( + index = 690, + label = "COCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.71083,0.0891465,-9.91985e-05,6.42316e-08,-1.75427e-11,-73844.5,48.8685], Tmin=(298.15,'K'), Tmax=(848.282,'K')), NASAPolynomial(coeffs=[3.79187,0.0490519,-2.82987e-05,8.51025e-09,-1.12055e-12,-75287,9.24714], Tmin=(848.282,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-615.78,'kJ/mol'), Cp0=(0.000344793,'J/(mol*K)'), CpInf=(0.00370497,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -143.17164169138695 [kcal/mol] +Sf298: 88.87486274579545 [cal/(mol-K)] +O 10.65893531 11.92666055 11.92666055 +O 12.93154377 11.77736645 11.77736645 +O 13.91398752 9.92013963 9.92013963 +C 11.62092133 11.11707612 11.11707612 +C 15.29300206 11.80960706 11.80960706 +C 10.31097985 13.0903751 13.0903751 +C 14.00489135 11.04246841 11.04246841 +H 11.64892927 10.18123244 10.18123244 +H 11.44492008 10.93974626 10.93974626 +H 16.12263564 11.10854104 11.10854104 +H 15.44818345 12.45939315 12.45939315 +H 15.2539882 12.43646481 12.43646481 +H 9.96279716 12.80228863 12.80228863 +H 9.50485612 13.58126611 13.58126611 +H 11.1612976 13.77131952 13.77131952 +""", +) + + +entry( + index = 691, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.163256,0.0263262,-3.66233e-05,2.68017e-08,-7.8066e-12,-5373.6,7.66866], Tmin=(298.15,'K'), Tmax=(819.388,'K')), NASAPolynomial(coeffs=[3.19611,0.0099264,-6.6006e-06,2.37421e-09,-3.53469e-13,-5924.12,-7.86909], Tmin=(819.388,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.993,'kJ/mol'), Cp0=(8.31455,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.996501690024198 [kcal/mol] +Sf298: 26.18872106736475 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04380319 1.65091459 12.68227597 +Pt 2.7933862 1.61285509 12.55448218 +Pt 5.67107753 1.64259671 12.59471141 +Pt 1.43105772 4.08195805 12.57846689 +Pt 4.2580465 4.0899252 12.59463546 +Pt 7.08609068 4.09107708 12.59804301 +Pt 2.83734256 6.54197545 12.59984642 +Pt 5.6546614 6.49231205 12.68228519 +Pt 8.49752444 6.55410143 12.57854715 +Pt 0.02768049 0.0159909 14.95916597 +Pt 2.86971786 0.03107744 14.93934984 +Pt 5.69714554 0.02532092 14.91963386 +Pt 1.46176237 2.46979214 14.93932476 +Pt 4.1994809 2.42458468 14.83012118 +Pt 7.15311538 2.47376585 15.04309233 +Pt 2.87046885 4.92116259 14.91955885 +Pt 5.71888707 4.95781518 15.04296319 +Pt 8.59279599 4.9609683 14.85847968 +O 7.16856494 4.13931188 17.59695762 +N 6.2942612 3.63414077 16.56460501 +H 5.50433828 3.17805833 17.02553337 +H 6.75093443 3.8966035 18.44271034 + + The two lowest frequencies, 0.0 and 55.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 692, + label = "CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53699,0.0628828,-6.47716e-05,4.023e-08,-1.07164e-11,-31980.7,39.8771], Tmin=(298.15,'K'), Tmax=(863.515,'K')), NASAPolynomial(coeffs=[2.01286,0.0371726,-2.01076e-05,5.74512e-09,-7.31751e-13,-32939.1,13.917], Tmin=(863.515,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-267.374,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.08614249274294 [kcal/mol] +Sf298: 71.38705469755875 [cal/(mol-K)] +O 11.85508394 12.86035875 12.86035875 +C 12.0095039 11.80859724 11.80859724 +C 13.29705422 11.01913363 11.01913363 +C 10.7611529 10.94350828 10.94350828 +H 12.04671755 12.26226139 12.26226139 +H 13.40333787 10.22944205 10.22944205 +H 13.29233903 10.56052024 10.56052024 +H 14.17410277 11.6683418 11.6683418 +H 10.69576815 10.48863196 10.48863196 +H 9.86613245 11.54662642 11.54662642 +H 10.78464366 10.14869916 10.14869916 +H 12.63729729 13.42640922 13.42640922 +""", +) + + +entry( + index = 693, + label = "C=C(O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40826,0.0950306,-0.000108493,6.91593e-08,-1.82162e-11,-43981.5,48.8009], Tmin=(298.15,'K'), Tmax=(882.672,'K')), NASAPolynomial(coeffs=[4.84434,0.0485674,-2.95315e-05,9.5193e-09,-1.32381e-12,-45791.4,0.617898], Tmin=(882.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.947,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.86578846045181 [kcal/mol] +Sf298: 83.59280870483146 [cal/(mol-K)] +O 13.80497666 11.0831555 11.0831555 +O 13.03166182 13.18642116 13.18642116 +C 11.54080497 12.25979673 12.25979673 +C 10.9260318 10.93712937 10.93712937 +C 12.90369268 12.49999833 12.49999833 +C 14.11278856 11.84038446 11.84038446 +C 15.3480539 12.00081141 12.00081141 +H 11.61786642 12.23799584 12.23799584 +H 10.90762579 13.09730386 13.09730386 +H 9.92951333 10.80219758 10.80219758 +H 10.83338828 10.94705054 10.94705054 +H 11.53539407 10.07968507 10.07968507 +H 15.48808593 12.61286511 12.61286511 +H 16.21485819 11.53781444 11.53781444 +H 14.61530763 10.68177241 10.68177241 +""", +) + + +entry( + index = 694, + label = "OCCNN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0831,0.0782896,-9.45691e-05,6.35368e-08,-1.75284e-11,-21213.8,44.639], Tmin=(298.15,'K'), Tmax=(851.756,'K')), NASAPolynomial(coeffs=[4.60905,0.037468,-2.26766e-05,7.26452e-09,-1.01114e-12,-22694.5,4.09948], Tmin=(851.756,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.9,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00292983,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.09148701568207 [kcal/mol] +Sf298: 81.54381377547419 [cal/(mol-K)] +O 10.27358152 12.34107286 12.34107286 +O 15.12486421 12.06075842 12.06075842 +N 13.08076584 11.43156582 11.43156582 +N 14.35741362 11.45708802 11.45708802 +C 12.06168603 10.79785166 10.79785166 +C 10.96671407 11.77708019 11.77708019 +H 11.61510929 9.96179346 9.96179346 +H 12.57180444 10.39332698 10.39332698 +H 11.40763402 12.62369423 12.62369423 +H 10.27185711 11.26760443 11.26760443 +H 12.84975872 11.9282226 11.9282226 +H 9.64838449 11.68667672 11.68667672 +""", +) + + +entry( + index = 695, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.46481,0.0206678,-2.81775e-05,1.84627e-08,-4.64489e-12,1798.92,4.57244], Tmin=(298.15,'K'), Tmax=(968.88,'K')), NASAPolynomial(coeffs=[2.40279,0.00469776,-3.4486e-06,1.44437e-09,-2.52872e-13,1049.61,-13.9636], Tmin=(968.88,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.1962,'kJ/mol'), Cp0=(4.89303e-25,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.105096693875009 [kcal/mol] +Sf298: 2.56122465406365 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01605765 1.64389809 12.61814282 +Pt 2.84736753 1.64393509 12.61804485 +Pt 5.66247906 1.64448012 12.61556226 +Pt 1.41568456 4.08610411 12.58651754 +Pt 4.25539847 4.08161876 12.61555668 +Pt 7.06956742 4.08162238 12.61570138 +Pt 2.83165651 6.53872974 12.58648721 +Pt 5.66250023 6.51997086 12.61811995 +Pt 8.49339207 6.53877942 12.58651082 +Pt 0.00083053 0.00049802 14.91943405 +Pt 2.83043394 0.00052122 14.91936703 +Pt 5.66252424 -0.02217604 14.90341272 +Pt 1.41565929 2.45100335 14.91939466 +Pt 4.14941258 2.39567428 15.03485458 +Pt 7.17568674 2.39562166 15.03496561 +Pt 2.81203422 4.91497863 14.90341192 +Pt 5.66249957 5.0165226 15.034918 +Pt 8.51305919 4.91501002 14.90344562 +N 5.66246086 3.26925835 16.03528144 +H 5.66245483 3.26925448 17.05579603 +""", +) + + +entry( + index = 696, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.936843,0.0205504,-3.32812e-05,2.72602e-08,-8.76057e-12,-16085.4,3.12596], Tmin=(298.15,'K'), Tmax=(751.072,'K')), NASAPolynomial(coeffs=[3.63759,0.0061672,-4.5563e-06,1.76385e-09,-2.74035e-13,-16491.1,-9.13053], Tmin=(751.072,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.311,'kJ/mol'), Cp0=(8.31469,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.081716341776684 [kcal/mol] +Sf298: 26.49484946344347 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01449514 1.6355275 12.58012573 +Pt 2.81348244 1.63572154 12.58133405 +Pt 5.64453663 1.63528987 12.59002645 +Pt 1.39904597 4.08420582 12.58049531 +Pt 4.2445431 4.09599713 12.63253355 +Pt 7.05125519 4.09144606 12.61546196 +Pt 2.81271482 6.53861965 12.5895276 +Pt 5.64447798 6.52209335 12.62832416 +Pt 8.4749698 6.53796949 12.58940048 +Pt -0.049099 0.0179994 14.9058121 +Pt 2.79951551 0.01868664 14.90777761 +Pt 5.62232234 0.00121765 14.91381222 +Pt 1.37239985 2.45340859 14.9167596 +Pt 4.1962321 2.43835783 14.90849586 +Pt 7.04422181 2.44313355 14.9029191 +Pt 2.77095917 4.90399355 14.90565476 +Pt 5.60924283 4.91452626 15.04248351 +Pt 8.46618956 4.90483528 14.90294783 +O 4.75054358 5.54917964 17.74800119 +O 5.76906475 4.80358357 17.06189314 +H 5.2080986 6.39413734 17.92907008 + + The two lowest frequencies, 20.3 and 68.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 697, + label = "COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.05337,0.0465794,-5.65931e-05,4.05522e-08,-1.21445e-11,-48592.8,34.212], Tmin=(298.15,'K'), Tmax=(790.647,'K')), NASAPolynomial(coeffs=[2.51858,0.0234487,-1.27092e-05,3.54893e-09,-4.4392e-13,-49315.7,13.229], Tmin=(790.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-404.602,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189575,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.51439451087722 [kcal/mol] +Sf298: 67.99286629242889 [cal/(mol-K)] +O 11.9285338 9.98426645 9.98426645 +O 13.21585403 11.74197537 11.74197537 +C 10.73370289 10.65938726 10.65938726 +C 13.0897845 10.65419796 10.65419796 +H 10.58961838 11.5946006 11.5946006 +H 10.82402752 10.86353084 10.86353084 +H 9.9196756 9.96889892 9.96889892 +H 13.90981534 10.04903891 10.04903891 +""", +) + + +entry( + index = 698, + label = "N=CC(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.40961,0.0716939,-6.73302e-05,3.77826e-08,-9.23565e-12,-1845.59,44.9538], Tmin=(298.15,'K'), Tmax=(914.255,'K')), NASAPolynomial(coeffs=[1.37389,0.0463859,-2.58006e-05,7.4944e-09,-9.52027e-13,-2902.93,17.5712], Tmin=(914.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.3852,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344641,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.9937729846135845 [kcal/mol] +Sf298: 76.55137954651168 [cal/(mol-K)] +N 13.76319628 13.25769101 13.25769101 +C 11.68478404 12.18685704 12.18685704 +C 10.93126711 13.22311061 13.22311061 +C 11.3244739 10.74534201 10.74534201 +C 13.18308362 12.35974458 12.35974458 +H 11.39796538 12.2990946 12.2990946 +H 11.18601441 13.12929633 13.12929633 +H 11.18091025 14.23876548 14.23876548 +H 9.85364422 13.080497 13.080497 +H 11.83085531 10.00604411 10.00604411 +H 10.24861832 10.58227866 10.58227866 +H 11.60978901 10.56431002 10.56431002 +H 13.73869938 11.63469122 11.63469122 +H 14.77845257 13.19920176 13.19920176 +""", +) + + +entry( + index = 699, + label = "OC(=O)OC#N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.07258,0.0638462,-0.000101506,8.09772e-08,-2.52424e-11,-54042.8,34.3773], Tmin=(298.15,'K'), Tmax=(781.563,'K')), NASAPolynomial(coeffs=[7.1206,0.0167951,-1.12026e-05,3.94746e-09,-6.02272e-13,-55479.8,-7.70857], Tmin=(781.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-449.442,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00163773,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -104.47379068660831 [kcal/mol] +Sf298: 75.023501914527 [cal/(mol-K)] +O 12.04211053 11.00993736 11.00993736 +O 10.84020441 12.32946991 12.32946991 +O 10.46414982 12.37920818 12.37920818 +N 12.82577126 10.01670912 10.01670912 +C 11.01467922 11.98551014 11.98551014 +C 12.41964141 10.51551475 10.51551475 +H 10.15002161 13.0113175 13.0113175 +""", +) + + +entry( + index = 700, + label = "CC(C)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.06458,0.0828978,-7.73913e-05,4.31571e-08,-1.05266e-11,-30146.7,48.5211], Tmin=(298.15,'K'), Tmax=(911.673,'K')), NASAPolynomial(coeffs=[1.43463,0.0543832,-3.04768e-05,8.85171e-09,-1.11967e-12,-31331.8,17.767], Tmin=(911.673,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-252.983,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396369,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.78967905036272 [kcal/mol] +Sf298: 82.06147541941795 [cal/(mol-K)] +O 15.05420652 11.68138968 11.68138968 +C 11.81602107 12.20114837 12.20114837 +C 13.02722098 11.90147445 11.90147445 +C 11.21077013 10.92658885 10.92658885 +C 10.75984495 13.0079619 13.0079619 +C 14.12078388 11.14707648 11.14707648 +H 12.19500921 12.82307993 12.82307993 +H 12.6832051 11.30833309 11.30833309 +H 13.44122371 12.84547343 12.84547343 +H 10.3403586 11.17126621 11.17126621 +H 10.88141163 10.23919718 10.23919718 +H 11.92272156 10.39566179 10.39566179 +H 11.18533499 13.92203909 13.92203909 +H 9.93540556 13.29253113 13.29253113 +H 10.34257823 12.41872262 12.41872262 +H 14.02389709 10.03868848 10.03868848 +""", +) + + +entry( + index = 701, + label = "CCCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44805,0.0640989,-6.68893e-05,4.2271e-08,-1.15045e-11,695.069,40.8944], Tmin=(298.15,'K'), Tmax=(844.875,'K')), NASAPolynomial(coeffs=[2.03807,0.0381271,-2.0782e-05,5.89166e-09,-7.4054e-13,-232.015,15.3514], Tmin=(844.875,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.42055,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.9775121329241743 [kcal/mol] +Sf298: 74.98169687116935 [cal/(mol-K)] +N 14.99753729 12.86057283 12.86057283 +C 12.2018665 11.36508778 11.36508778 +C 12.67949469 11.63506675 11.63506675 +C 10.82069587 10.70761853 10.70761853 +C 13.97148565 12.31477137 12.31477137 +H 12.93408034 10.72674446 10.72674446 +H 12.17728837 12.31071719 12.31071719 +H 11.94684696 12.25301444 12.25301444 +H 12.76052175 10.69416914 10.69416914 +H 10.4932061 10.51425601 10.51425601 +H 10.83086699 9.75354729 9.75354729 +H 10.07314133 11.34913679 11.34913679 +""", +) + + +entry( + index = 702, + label = "CN=NCN", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52751,0.0693228,-7.93755e-05,5.33443e-08,-1.50325e-11,18665.8,41.6205], Tmin=(298.15,'K'), Tmax=(831.878,'K')), NASAPolynomial(coeffs=[3.3008,0.0364844,-2.01538e-05,5.87663e-09,-7.6503e-13,17530,9.93582], Tmin=(831.878,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(153.922,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.92423826843128 [kcal/mol] +Sf298: 77.69707785650782 [cal/(mol-K)] +N 10.77889178 10.46777867 10.46777867 +N 12.97543711 11.35669605 11.35669605 +N 13.94506809 11.1314358 11.1314358 +C 11.67086123 11.24265609 11.24265609 +C 15.24223395 11.26849082 11.26849082 +H 11.78050656 10.7372716 10.7372716 +H 11.35214106 12.28298147 12.28298147 +H 15.77242341 10.31885377 10.31885377 +H 15.81864988 12.02558685 12.02558685 +H 15.13621417 11.5366235 11.5366235 +H 9.91587596 10.26257402 10.26257402 +H 10.53967318 10.99164503 10.99164503 +""", +) + + +entry( + index = 703, + label = "CC(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17571,0.0802763,-9.91394e-05,6.73383e-08,-1.86469e-11,-78775,43.4402], Tmin=(298.15,'K'), Tmax=(852.284,'K')), NASAPolynomial(coeffs=[5.1184,0.0366548,-2.23633e-05,7.28073e-09,-1.02947e-12,-80359.2,0.0874083], Tmin=(852.284,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-656.514,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292953,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.42328065356398 [kcal/mol] +Sf298: 78.94855615951973 [cal/(mol-K)] +O 11.81764554 10.4659393 10.4659393 +O 13.72099717 13.54268782 13.54268782 +O 14.13092385 11.49884753 11.49884753 +C 12.04008738 11.85340689 11.85340689 +C 10.90979354 12.68305744 12.68305744 +C 13.40074971 12.25087756 12.25087756 +H 12.06904926 12.05009326 12.05009326 +H 9.95846416 12.32874081 12.32874081 +H 11.02395466 13.73918738 13.73918738 +H 10.90124342 12.562802 12.562802 +H 12.59854968 10.11887563 10.11887563 +H 14.60259916 13.70789873 13.70789873 +""", +) + + +entry( + index = 704, + label = "NCCC=C", + molecule = """ +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.74118,0.0740345,-7.09534e-05,3.96083e-08,-9.46182e-12,3095.33,46.3783], Tmin=(298.15,'K'), Tmax=(940.937,'K')), NASAPolynomial(coeffs=[1.86241,0.0459582,-2.61895e-05,7.88817e-09,-1.03288e-12,1852.79,14.9226], Tmin=(940.937,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.4538,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034473,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.778458560093762 [kcal/mol] +Sf298: 76.72572179418876 [cal/(mol-K)] +N 9.88777393 11.45420707 11.45420707 +C 12.32647596 11.86317202 11.86317202 +C 11.23034461 10.88140726 10.88140726 +C 13.68150245 11.22911615 11.22911615 +C 14.76622035 11.60343044 11.60343044 +H 11.52397532 10.45285154 10.45285154 +H 11.16085288 10.0479437 10.0479437 +H 12.02052288 12.26083991 12.26083991 +H 12.37466266 12.71167096 12.71167096 +H 13.75919812 10.39194799 10.39194799 +H 9.58044723 11.88663904 11.88663904 +H 9.9015591 12.1919732 12.1919732 +H 15.71684558 11.09865697 11.09865697 +H 14.74220381 12.43361811 12.43361811 +""", +) + + +entry( + index = 705, + label = "NOC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.10473,0.0629723,-9.6596e-05,7.75183e-08,-2.4507e-11,-7883.12,34.2063], Tmin=(298.15,'K'), Tmax=(771.941,'K')), NASAPolynomial(coeffs=[6.43335,0.0187334,-1.06393e-05,3.28951e-09,-4.69065e-13,-9201.4,-4.77556], Tmin=(771.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-65.7084,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00189615,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.767833211278887 [kcal/mol] +Sf298: 74.17772687392568 [cal/(mol-K)] +O 11.79459779 10.26869048 10.26869048 +O 14.43611087 9.96815852 9.96815852 +N 10.45897586 10.02015858 10.02015858 +C 12.60573609 11.09378811 11.09378811 +C 13.57286112 10.51130759 10.51130759 +H 12.46497127 12.16764088 12.16764088 +H 10.64039377 9.61467181 9.61467181 +H 10.07166192 10.95080239 10.95080239 +""", +) + + +entry( + index = 706, + label = "C=CCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12122,0.0614283,-7.30853e-05,4.9517e-08,-1.38864e-11,13735.8,38.6118], Tmin=(298.15,'K'), Tmax=(838.427,'K')), NASAPolynomial(coeffs=[3.37974,0.0304123,-1.75939e-05,5.39216e-09,-7.28991e-13,12645.7,8.39428], Tmin=(838.427,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(113.086,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.767497643785987 [kcal/mol] +Sf298: 72.13524313718976 [cal/(mol-K)] +N 12.56931716 9.98974614 9.98974614 +C 11.93355611 11.74359451 11.74359451 +C 11.96963407 13.16077498 13.16077498 +C 10.95214114 14.01237264 14.01237264 +C 12.28633132 10.75758999 10.75758999 +H 12.6441375 11.63187282 11.63187282 +H 10.94052886 11.50617856 11.50617856 +H 12.89985725 13.4673336 13.4673336 +H 10.00762941 13.7244396 13.7244396 +H 11.02714342 15.02685528 15.02685528 +""", +) + + +entry( + index = 707, + label = "OC(=C)C#N", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51119,0.061718,-8.98311e-05,6.84713e-08,-2.06549e-11,-5841.09,34.9045], Tmin=(298.15,'K'), Tmax=(802.662,'K')), NASAPolynomial(coeffs=[5.80995,0.020249,-1.23323e-05,4.10123e-09,-6.05336e-13,-7176.86,-3.41081], Tmin=(802.662,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.1102,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189593,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.974537490413656 [kcal/mol] +Sf298: 70.6740575779922 [cal/(mol-K)] +O 11.2016674 11.71434106 11.71434106 +N 13.16134083 10.02390112 10.02390112 +C 11.35757884 11.71828155 11.71828155 +C 10.68500379 12.47473189 12.47473189 +C 12.35856566 10.78144182 10.78144182 +H 9.92883969 13.1785999 13.1785999 +H 10.89103605 12.39326814 12.39326814 +H 10.51076962 12.34922455 12.34922455 +""", +) + + +entry( + index = 708, + label = "OC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.16728,0.0551613,-8.03355e-05,6.10762e-08,-1.84347e-11,-26931.4,34.8816], Tmin=(298.15,'K'), Tmax=(799.337,'K')), NASAPolynomial(coeffs=[5.11884,0.0187006,-1.19154e-05,4.01244e-09,-5.87589e-13,-28096.3,1.36208], Tmin=(799.337,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-224.344,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00163677,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.120724301208924 [kcal/mol] +Sf298: 71.35615224465559 [cal/(mol-K)] +O 11.04565023 10.10493445 10.10493445 +O 10.81508893 12.2601448 12.2601448 +N 12.87819475 11.188131 11.188131 +N 13.16787137 10.70368176 10.70368176 +C 11.46168575 11.2538427 11.2538427 +H 10.12237264 10.23466778 10.23466778 +H 14.19859942 10.7593397 10.7593397 +""", +) + + +entry( + index = 709, + label = "COCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.27904,0.0842632,-0.000100642,6.76069e-08,-1.87919e-11,-94802,46.3232], Tmin=(298.15,'K'), Tmax=(842.346,'K')), NASAPolynomial(coeffs=[4.63706,0.0419252,-2.52519e-05,7.9418e-09,-1.08449e-12,-96304.1,4.8375], Tmin=(842.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-789.764,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318866,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -185.00699735760583 [kcal/mol] +Sf298: 85.74020035002191 [cal/(mol-K)] +O 12.08545373 11.69082488 11.69082488 +O 14.24427267 11.30658154 11.30658154 +O 16.40877568 11.16662431 11.16662431 +O 15.07416443 10.09754271 10.09754271 +C 12.90766383 11.00568816 11.00568816 +C 10.70823396 11.58173556 11.58173556 +C 15.21807909 10.78398102 10.78398102 +H 12.75071204 9.91902337 9.91902337 +H 12.78181387 11.36439814 11.36439814 +H 10.5295768 12.01879618 12.01879618 +H 10.37792659 10.53510249 10.53510249 +H 10.14683885 12.13658486 12.13658486 +H 17.09115429 10.78424768 10.78424768 +""", +) + + +entry( + index = 710, + label = "CCONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90979,0.0787972,-9.69029e-05,6.65899e-08,-1.87911e-11,-3996.47,43.6925], Tmin=(298.15,'K'), Tmax=(835.789,'K')), NASAPolynomial(coeffs=[4.78934,0.0371634,-2.21811e-05,6.98718e-09,-9.62529e-13,-5450.58,3.28477], Tmin=(835.789,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.5762,'kJ/mol'), Cp0=(0.000344771,'J/(mol*K)'), CpInf=(0.00292995,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.759729072090768 [kcal/mol] +Sf298: 81.76811534616992 [cal/(mol-K)] +O 12.33676579 10.11862628 10.11862628 +O 15.5764859 11.10276767 11.10276767 +N 13.4624994 10.92189692 10.92189692 +N 14.51152315 10.66936229 10.66936229 +C 11.29252204 10.83327336 10.83327336 +C 10.67489847 11.97078682 11.97078682 +H 11.7133165 11.17279776 11.17279776 +H 10.57105414 10.03866831 10.03866831 +H 9.83352452 12.3866929 12.3866929 +H 10.30438387 11.61622471 11.61622471 +H 11.39447592 12.77330586 12.77330586 +H 13.68271202 11.09787229 11.09787229 +""", +) + + +entry( + index = 711, + label = "C=CCC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.2467,0.0854047,-9.26831e-05,5.60656e-08,-1.40577e-11,-13774.9,47.4927], Tmin=(298.15,'K'), Tmax=(918.126,'K')), NASAPolynomial(coeffs=[3.84248,0.045802,-2.79751e-05,9.07541e-09,-1.26128e-12,-15443.8,4.41994], Tmin=(918.126,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-116.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.363062097160757 [kcal/mol] +Sf298: 78.30365792942773 [cal/(mol-K)] +O 14.5864003 11.7596106 11.7596106 +C 12.71527982 12.88381165 12.88381165 +C 13.70117398 11.73746976 11.73746976 +C 11.85273222 12.95931155 12.95931155 +C 13.77193069 10.73329923 10.73329923 +C 10.52656886 12.83687893 12.83687893 +H 13.28851823 13.82012638 13.82012638 +H 12.08254367 12.82567166 12.82567166 +H 12.37296646 13.12399855 13.12399855 +H 14.51209575 9.95324772 9.95324772 +H 13.07971969 10.67626129 10.67626129 +H 9.97792177 12.65946596 12.65946596 +H 9.94228149 12.90554314 12.90554314 +H 14.42876786 12.54661552 12.54661552 +""", +) + + +entry( + index = 712, + label = "CNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04965,0.0643443,-8.15254e-05,5.78458e-08,-1.67568e-11,-56732.5,39.1427], Tmin=(298.15,'K'), Tmax=(821.349,'K')), NASAPolynomial(coeffs=[4.26091,0.028743,-1.65106e-05,5.07715e-09,-6.95857e-13,-57933.5,5.31196], Tmin=(821.349,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-472.67,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00241267,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.08580992871313 [kcal/mol] +Sf298: 75.11744020085033 [cal/(mol-K)] +O 14.19383287 12.09855452 12.09855452 +O 13.27830411 9.99825207 9.99825207 +N 11.96055969 11.88965275 11.88965275 +C 10.66795732 11.22367533 11.22367533 +C 13.13556459 11.21153249 11.21153249 +H 10.82277377 10.1760473 10.1760473 +H 10.01456022 11.67431912 11.67431912 +H 10.18357752 11.29034651 11.29034651 +H 12.0022482 12.89362827 12.89362827 +H 14.99039788 11.54834062 11.54834062 +""", +) + + +entry( + index = 713, + label = "CC=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50456,0.0795606,-8.40156e-05,5.18581e-08,-1.35993e-11,-24110,46.0256], Tmin=(298.15,'K'), Tmax=(874.254,'K')), NASAPolynomial(coeffs=[2.83063,0.0460016,-2.64401e-05,7.95607e-09,-1.04592e-12,-25392.6,11.6228], Tmin=(874.254,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.35,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344723,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.84128237317898 [kcal/mol] +Sf298: 81.02224498302722 [cal/(mol-K)] +O 14.59828889 9.8448171 9.8448171 +C 15.87734647 11.75933238 11.75933238 +C 10.85288637 12.08086179 12.08086179 +C 14.59951477 11.03850463 11.03850463 +C 12.13873865 11.32511219 11.32511219 +C 13.35997723 11.85927351 11.85927351 +H 15.81018676 12.09803382 12.09803382 +H 16.73113731 11.09581337 11.09581337 +H 16.01207287 12.65358899 12.65358899 +H 10.29472076 11.95314831 11.95314831 +H 10.20816517 11.68812768 11.68812768 +H 11.00519997 13.14742569 13.14742569 +H 12.07508601 10.25197408 10.25197408 +H 13.46921588 12.92491499 12.92491499 +""", +) + + +entry( + index = 714, + label = "CC(NN=O)C", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.47973,0.0823798,-9.14093e-05,5.87667e-08,-1.58734e-11,-5597.82,45.428], Tmin=(298.15,'K'), Tmax=(858.931,'K')), NASAPolynomial(coeffs=[3.58894,0.0447975,-2.57652e-05,7.8072e-09,-1.03849e-12,-6983.66,7.72976], Tmin=(858.931,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.3209,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344691,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.894956502066033 [kcal/mol] +Sf298: 81.2451167416528 [cal/(mol-K)] +O 14.76862753 11.32977594 11.32977594 +N 13.04434927 11.32825294 11.32825294 +N 14.3707792 11.17074844 11.17074844 +C 12.06408269 11.63477969 11.63477969 +C 10.72085403 11.00385789 11.00385789 +C 11.96354279 13.14772207 13.14772207 +H 12.45989213 11.16551215 11.16551215 +H 10.80875326 9.92204807 9.92204807 +H 10.33239835 11.4214249 11.4214249 +H 9.9880138 11.20926919 11.20926919 +H 11.58256875 13.65566243 13.65566243 +H 12.93810024 13.56688387 13.56688387 +H 11.27914023 13.3490399 13.3490399 +H 12.75651841 11.19171795 11.19171795 +""", +) + + +entry( + index = 715, + label = "CN=NN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3773,0.0604149,-8.1622e-05,6.16802e-08,-1.89491e-11,42617.6,36.057], Tmin=(298.15,'K'), Tmax=(781.509,'K')), NASAPolynomial(coeffs=[4.48695,0.0252817,-1.41887e-05,4.15634e-09,-5.47662e-13,41544.7,4.63312], Tmin=(781.509,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(353.855,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215377,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 87.40600578245129 [kcal/mol] +Sf298: 74.32043200829766 [cal/(mol-K)] +N 12.3117627 10.7216922 10.7216922 +N 12.93145249 10.06451322 10.06451322 +N 14.26714833 9.77103408 9.77103408 +N 15.07495234 10.66477606 10.66477606 +C 10.89978882 10.91653938 10.91653938 +H 10.6437568 10.5010925 10.5010925 +H 10.30131869 10.44888325 10.44888325 +H 10.70265885 11.98978068 11.98978068 +H 16.00617578 10.29187705 10.29187705 +""", +) + + +entry( + index = 716, + label = "CNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97389,0.070182,-7.73987e-05,4.89527e-08,-1.29475e-11,-29574.4,43.0516], Tmin=(298.15,'K'), Tmax=(876.093,'K')), NASAPolynomial(coeffs=[3.11187,0.0378305,-2.20081e-05,6.80302e-09,-9.19771e-13,-30816,9.80428], Tmin=(876.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-247.554,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.10830861275154 [kcal/mol] +Sf298: 76.10185189888504 [cal/(mol-K)] +O 12.63078703 10.86427006 10.86427006 +O 10.42145042 11.15800649 11.15800649 +N 13.26680313 10.94737347 10.94737347 +C 11.46418789 11.68010933 11.68010933 +C 14.65299105 11.37781661 11.37781661 +H 11.10632022 11.67614751 11.67614751 +H 11.73447374 12.69132298 12.69132298 +H 15.17682036 10.77704002 10.77704002 +H 15.17133027 11.29223757 11.29223757 +H 14.65942992 12.42320447 12.42320447 +H 13.27940349 9.96862861 9.96862861 +H 10.67555361 11.28792049 11.28792049 +""", +) + + +entry( + index = 717, + label = "CCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70959,0.0847987,-9.51828e-05,6.09057e-08,-1.62554e-11,-45898.6,46.8373], Tmin=(298.15,'K'), Tmax=(869.782,'K')), NASAPolynomial(coeffs=[3.95273,0.0449616,-2.64802e-05,8.24632e-09,-1.11941e-12,-47405.5,6.25515], Tmin=(869.782,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-383.54,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.96177528261396 [kcal/mol] +Sf298: 82.57871908301783 [cal/(mol-K)] +O 13.04195669 11.39324803 11.39324803 +O 13.98812055 12.23610028 12.23610028 +O 15.91362936 11.56304348 11.56304348 +C 11.74248061 11.96403319 11.96403319 +C 10.75614652 11.03911983 11.03911983 +C 15.047303 12.61538813 12.61538813 +H 11.70647985 12.97851924 12.97851924 +H 11.53916828 12.01500135 12.01500135 +H 9.74692801 11.43505735 11.43505735 +H 10.96654681 10.97458664 10.97458664 +H 10.7922071 10.03549804 10.03549804 +H 14.66825794 13.02513736 13.02513736 +H 15.55196226 13.38713145 13.38713145 +H 16.26227095 11.17003095 11.17003095 +""", +) + + +entry( + index = 718, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72145,0.0337586,-3.84214e-05,2.34244e-08,-5.89687e-12,-20562.6,5.80158], Tmin=(298.15,'K'), Tmax=(892.27,'K')), NASAPolynomial(coeffs=[1.57533,0.0189786,-1.35737e-05,4.8584e-09,-6.94752e-13,-21150.9,-9.72754], Tmin=(892.27,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-171.604,'kJ/mol'), Cp0=(1.35164e-06,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.49003915324581 [kcal/mol] +Sf298: 9.028691254246421 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03083531 1.63402002 12.6295678 +Pt 2.84301693 1.63537887 12.59952096 +Pt 5.66566611 1.63942543 12.62211986 +Pt 1.42540767 4.07399378 12.57503237 +Pt 4.25885468 4.07875885 12.62044647 +Pt 7.07742157 4.07959631 12.61018302 +Pt 2.83206417 6.53359162 12.5828364 +Pt 5.65236038 6.5049008 12.6287784 +Pt 8.49319143 6.54397167 12.57584651 +Pt 0.00659787 -0.00651067 14.93457464 +Pt 2.82116274 -0.03031652 14.91685828 +Pt 5.68486361 -0.00937279 14.90394583 +Pt 1.39258898 2.44037433 14.91536906 +Pt 4.15972756 2.39034731 14.93564178 +Pt 7.10794885 2.46679352 15.05206424 +Pt 2.84390333 4.91131753 14.90065007 +Pt 5.70243804 4.91032803 15.04671304 +Pt 8.57019377 4.93591251 14.86161565 +O 4.36119876 2.53130234 17.1031235 +C 5.40000849 3.14271303 17.46476315 +C 6.4114372 3.69436652 16.59887449 +H 5.53648758 3.25134059 18.55029986 +H 7.22207551 4.15869763 17.16109374 +""", +) + + +entry( + index = 719, + label = "OCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.53423,0.0877187,-8.61068e-05,4.88661e-08,-1.18164e-11,-50725,50.8892], Tmin=(298.15,'K'), Tmax=(932.338,'K')), NASAPolynomial(coeffs=[2.45123,0.0534593,-3.09892e-05,9.4549e-09,-1.24874e-12,-52214,12.9233], Tmin=(932.338,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-424.374,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00396352,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.66739379420798 [kcal/mol] +Sf298: 83.6312118891723 [cal/(mol-K)] +O 15.32524581 12.32259429 12.32259429 +O 10.675258 11.50391046 11.50391046 +C 14.29221862 11.16109821 11.16109821 +C 12.96754856 10.8996148 10.8996148 +C 15.0366666 12.42203585 12.42203585 +C 11.90147297 11.95210218 11.95210218 +H 14.95759353 10.30653746 10.30653746 +H 14.11605404 11.23001421 11.23001421 +H 12.5722252 9.92866357 9.92866357 +H 13.14322772 10.84138701 10.84138701 +H 15.96843525 12.50499641 12.50499641 +H 14.43887421 13.32060543 13.32060543 +H 11.76011072 12.08126321 12.08126321 +H 12.1970268 12.92069361 12.92069361 +H 15.799331 13.11828332 13.11828332 +H 10.02031799 12.2087714 12.2087714 +""", +) + + +entry( + index = 720, + label = "ONC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73769,0.0641676,-9.38289e-05,7.06698e-08,-2.09741e-11,-58110.6,36.4295], Tmin=(298.15,'K'), Tmax=(814.902,'K')), NASAPolynomial(coeffs=[6.20965,0.0202531,-1.30023e-05,4.55216e-09,-6.9203e-13,-59568.9,-4.90567], Tmin=(814.902,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-483.831,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.82450767683757 [kcal/mol] +Sf298: 72.27552949741117 [cal/(mol-K)] +O 10.68293514 11.64818993 11.64818993 +O 14.03246051 10.65818867 10.65818867 +O 13.16943651 12.77904476 12.77904476 +N 11.80446056 10.89903309 10.89903309 +C 13.01607566 11.58006495 11.58006495 +H 11.79190298 9.99091206 9.99091206 +H 10.27147802 11.95741956 11.95741956 +H 14.85567239 11.16490264 11.16490264 +""", +) + + +entry( + index = 721, + label = "C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35123,0.0747534,-8.05717e-05,4.99799e-08,-1.30026e-11,-21280.4,43.9353], Tmin=(298.15,'K'), Tmax=(887.359,'K')), NASAPolynomial(coeffs=[3.09631,0.0411815,-2.38213e-05,7.34355e-09,-9.90425e-13,-22602.2,8.89523], Tmin=(887.359,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.813,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318827,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.49813486589921 [kcal/mol] +Sf298: 76.0307216538765 [cal/(mol-K)] +O 13.47095304 12.85301744 12.85301744 +C 13.13709869 11.63485085 11.63485085 +C 14.29893468 11.17828792 11.17828792 +C 11.86406754 11.79835886 11.79835886 +C 10.74558521 11.10521191 11.10521191 +H 12.97813669 10.90325433 10.90325433 +H 14.08058397 10.20666106 10.20666106 +H 15.21171075 11.09549874 11.09549874 +H 14.47528616 11.89098618 11.89098618 +H 11.89731678 12.53945258 12.53945258 +H 10.68077705 10.35921935 10.35921935 +H 9.85845744 11.25549945 11.25549945 +H 13.67752132 13.53753962 13.53753962 +""", +) + + +entry( + index = 722, + label = "C=C(C)C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.73646,0.0923624,-8.58661e-05,4.77434e-08,-1.15774e-11,-6937.46,50.8592], Tmin=(298.15,'K'), Tmax=(919.993,'K')), NASAPolynomial(coeffs=[1.67543,0.0601305,-3.33036e-05,9.64718e-09,-1.22307e-12,-8300.98,15.7206], Tmin=(919.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.3631,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.0044809,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.362496285982127 [kcal/mol] +Sf298: 84.03447533163518 [cal/(mol-K)] +C 13.04835576 12.11880016 12.11880016 +C 13.79150053 10.78875168 10.78875168 +C 13.91604637 13.09732039 13.09732039 +C 10.69866362 13.11390456 13.11390456 +C 11.65285161 11.99159177 11.99159177 +C 11.27764444 10.96895838 10.96895838 +H 12.92392855 12.56361654 12.56361654 +H 14.02884122 10.32243272 10.32243272 +H 14.73689494 10.95850607 10.95850607 +H 13.20275744 10.07894944 10.07894944 +H 13.43747215 14.07205702 14.07205702 +H 14.88211026 13.25314582 13.25314582 +H 14.10002088 12.69151597 12.69151597 +H 9.72592653 12.96517354 12.96517354 +H 11.08897405 14.08312324 14.08312324 +H 10.54975887 13.18890647 13.18890647 +H 10.28277672 10.92669405 10.92669405 +H 11.9393149 10.14732106 10.14732106 +""", +) + + +entry( + index = 723, + label = "N#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.18036,0.0167083,-4.39613e-05,5.10231e-08,-2.14966e-11,-2410.53,13.594], Tmin=(298.15,'K'), Tmax=(674.444,'K')), NASAPolynomial(coeffs=[3.88321,-0.00201751,3.6812e-06,-1.99621e-09,3.53105e-13,-2713.81,2.07341], Tmin=(674.444,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.7711,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387785,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.207763653891807 [kcal/mol] +Sf298: 47.202973589802795 [cal/(mol-K)] +N 11.10877986 9.97590485 9.97590485 +N 10.00122864 10.02408956 10.02408956 +""", +) + + +entry( + index = 724, + label = "NCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57743,0.0600498,-6.2807e-05,3.82158e-08,-9.80663e-12,-24614.3,40.4144], Tmin=(298.15,'K'), Tmax=(896.413,'K')), NASAPolynomial(coeffs=[2.24624,0.0340602,-1.93126e-05,5.86506e-09,-7.8329e-13,-25658.2,12.9561], Tmin=(896.413,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-206.242,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267164,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.69398375494929 [kcal/mol] +Sf298: 70.46092898254952 [cal/(mol-K)] +O 9.847501 12.01418011 12.01418011 +N 12.7038225 12.09537246 12.09537246 +C 11.93628244 11.47485124 11.47485124 +C 10.60339455 10.96777111 10.96777111 +H 12.46046403 10.64828544 10.64828544 +H 11.73908167 12.24875548 12.24875548 +H 10.78653584 10.15412605 10.15412605 +H 9.99092897 10.56417348 10.56417348 +H 13.15049238 11.38629191 11.38629191 +H 13.4397949 12.69244416 12.69244416 +H 10.48529758 12.51911997 12.51911997 +""", +) + + +entry( + index = 725, + label = "CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05652,0.0579066,-6.66551e-05,4.43819e-08,-1.2299e-11,-20739.9,38.2992], Tmin=(298.15,'K'), Tmax=(846.806,'K')), NASAPolynomial(coeffs=[2.9213,0.0296654,-1.6622e-05,4.98632e-09,-6.66628e-13,-21752.1,10.4546], Tmin=(846.806,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.602,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241235,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.921000298401694 [kcal/mol] +Sf298: 70.6447175999451 [cal/(mol-K)] +O 13.81789334 10.33925173 10.33925173 +C 10.8894878 10.71390673 10.71390673 +C 11.92565704 11.62862168 11.62862168 +C 13.24728159 11.44136441 11.44136441 +H 10.16902257 10.39888673 10.39888673 +H 11.33809174 9.81968027 9.81968027 +H 10.31565069 11.21780945 11.21780945 +H 11.58414743 12.52566025 12.52566025 +H 13.94439284 12.14335611 12.14335611 +H 14.77519366 10.38555075 10.38555075 +""", +) + + +entry( + index = 726, + label = "N=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.46911,0.0453056,-6.84655e-05,5.47378e-08,-1.73585e-11,16531.6,31.4112], Tmin=(298.15,'K'), Tmax=(766.738,'K')), NASAPolynomial(coeffs=[4.40639,0.0146553,-8.50627e-06,2.60691e-09,-3.61753e-13,15630.6,4.62555], Tmin=(766.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(137.365,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00137889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.97735475268444 [kcal/mol] +Sf298: 67.46802692496432 [cal/(mol-K)] +O 10.4405701 12.57066439 12.57066439 +N 11.62564835 12.3022406 12.3022406 +N 10.98391351 9.93184296 9.93184296 +C 11.87945334 10.80122572 10.80122572 +H 12.94362396 10.57715033 10.57715033 +H 10.05481319 10.3778208 10.3778208 +""", +) + + +entry( + index = 727, + label = "NCN", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53735,0.0486963,-5.6081e-05,3.8174e-08,-1.08098e-11,210.246,34.7297], Tmin=(298.15,'K'), Tmax=(835.848,'K')), NASAPolynomial(coeffs=[2.50691,0.024554,-1.27507e-05,3.61019e-09,-4.70721e-13,-632.906,11.2992], Tmin=(835.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.803446,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.368366884080993 [kcal/mol] +Sf298: 64.80483389110483 [cal/(mol-K)] +N 12.54035197 10.91304684 10.91304684 +N 10.10803349 11.25042937 11.25042937 +C 11.38124129 11.76823546 11.76823546 +H 11.55852527 12.73433839 12.73433839 +H 11.26778642 11.94998818 11.94998818 +H 12.56489482 10.09628905 10.09628905 +H 13.40901662 11.41865803 11.41865803 +H 9.8306162 10.42565025 10.42565025 +H 10.18865844 10.9732605 10.9732605 +""", +) + + +entry( + index = 728, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.64813,0.0817376,-8.86033e-05,5.53691e-08,-1.45494e-11,-60917.8,45.7169], Tmin=(298.15,'K'), Tmax=(877.821,'K')), NASAPolynomial(coeffs=[3.34581,0.0453097,-2.63535e-05,8.09111e-09,-1.08425e-12,-62321.1,8.19281], Tmin=(877.821,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-508.452,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -117.94636448674721 [kcal/mol] +Sf298: 79.72563208856015 [cal/(mol-K)] +O 13.69798309 13.47521782 13.47521782 +O 13.41231779 11.69914026 11.69914026 +C 11.9471214 11.94592139 11.94592139 +C 10.73283538 12.85148138 12.85148138 +C 11.59057642 10.45973308 10.45973308 +C 13.08033518 12.309757 12.309757 +H 12.29147707 12.17561185 12.17561185 +H 10.97529275 13.90534253 13.90534253 +H 10.39207206 12.70374094 12.70374094 +H 9.90935443 12.59633991 12.59633991 +H 12.45078702 9.82756776 9.82756776 +H 10.79529959 10.22603003 10.22603003 +H 11.24512215 10.20497048 10.20497048 +H 14.37384393 13.66445341 13.66445341 +""", +) + + +entry( + index = 729, + label = "CN=NOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8906,0.0791291,-9.82255e-05,6.80207e-08,-1.92993e-11,11527.5,43.0854], Tmin=(298.15,'K'), Tmax=(833.203,'K')), NASAPolynomial(coeffs=[4.95406,0.0366673,-2.1781e-05,6.85439e-09,-9.46215e-13,10053.7,2.0291], Tmin=(833.203,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(94.5259,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00292918,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.112280009019617 [kcal/mol] +Sf298: 80.88187116422058 [cal/(mol-K)] +O 12.89583592 12.51616177 12.51616177 +N 14.97884565 11.97866098 11.97866098 +N 13.85111379 11.55207758 11.55207758 +C 16.02674865 11.05855903 11.05855903 +C 11.59308435 12.2248024 12.2248024 +C 11.14239371 11.34026511 11.34026511 +H 15.62869562 10.12395098 10.12395098 +H 16.60290153 11.58532994 11.58532994 +H 16.69005442 10.86583267 10.86583267 +H 10.93945979 12.87904163 12.87904163 +H 11.78407391 10.69041707 10.69041707 +H 10.07415724 11.26625708 11.26625708 +""", +) + + +entry( + index = 730, + label = "C=CC=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53177,0.0658279,-8.03984e-05,5.39061e-08,-1.47287e-11,20436.5,39.5135], Tmin=(298.15,'K'), Tmax=(862.364,'K')), NASAPolynomial(coeffs=[4.13348,0.0302715,-1.85482e-05,6.08917e-09,-8.65844e-13,19114.5,3.66849], Tmin=(862.364,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(168.556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.116479345407086 [kcal/mol] +Sf298: 71.31282881678518 [cal/(mol-K)] +N 15.57383059 11.86904679 11.86904679 +C 12.00780091 11.96363065 11.96363065 +C 13.16813346 11.09969491 11.09969491 +C 10.73555148 11.56293158 11.56293158 +C 14.41304307 11.48058766 11.48058766 +H 12.20987761 12.99673698 12.99673698 +H 13.02470959 10.06004628 10.06004628 +H 9.91239913 12.25155431 12.25155431 +H 10.49063027 10.53903446 10.53903446 +H 16.03165509 11.80901187 11.80901187 +""", +) + + +entry( + index = 731, + label = "NNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78522,0.0559561,-6.95975e-05,4.86189e-08,-1.38676e-11,27796,36.0953], Tmin=(298.15,'K'), Tmax=(833.227,'K')), NASAPolynomial(coeffs=[3.60866,0.025267,-1.43598e-05,4.43094e-09,-6.11894e-13,26730.3,6.41397], Tmin=(833.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(230.148,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.48184954413219 [kcal/mol] +Sf298: 67.98997596626198 [cal/(mol-K)] +N 11.99500138 10.88334617 10.88334617 +N 10.75230537 11.52578984 11.52578984 +N 13.08161913 11.72573062 11.72573062 +C 14.24607978 11.23930141 11.23930141 +H 12.12507521 10.13079279 10.13079279 +H 10.90195881 12.33788774 12.33788774 +H 10.40431052 11.87253642 11.87253642 +H 15.1001124 11.88736141 11.88736141 +H 14.41510747 10.20681233 10.20681233 +""", +) + + +entry( + index = 732, + label = "C=NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49814,0.0495203,-5.97634e-05,4.06854e-08,-1.14216e-11,24357,35.2077], Tmin=(298.15,'K'), Tmax=(838.424,'K')), NASAPolynomial(coeffs=[2.84984,0.0240062,-1.41177e-05,4.39118e-09,-5.99603e-13,23460.2,10.3492], Tmin=(838.424,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(201.63,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189583,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.393608132405895 [kcal/mol] +Sf298: 66.40324026975277 [cal/(mol-K)] +N 13.14551519 10.3360225 10.3360225 +N 11.99194955 10.34906925 10.34906925 +C 13.94451658 11.332408 11.332408 +C 10.8954289 10.67148084 10.67148084 +H 14.88483921 11.25504923 11.25504923 +H 13.72717755 12.23585281 12.23585281 +H 9.98514903 10.60533281 10.60533281 +H 10.8426755 11.00140593 11.00140593 +""", +) + + +entry( + index = 733, + label = "N=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0504,0.0582179,-8.8854e-05,6.97088e-08,-2.15395e-11,33075.7,34.5539], Tmin=(298.15,'K'), Tmax=(785.764,'K')), NASAPolynomial(coeffs=[5.95028,0.0174916,-1.11122e-05,3.75333e-09,-5.5598e-13,31818.3,-2.11617], Tmin=(785.764,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(274.768,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00163805,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.34626599985599 [kcal/mol] +Sf298: 73.22592861184431 [cal/(mol-K)] +O 10.97043479 10.26711009 10.26711009 +N 11.41341654 11.40382609 11.40382609 +N 12.75831033 11.03750211 11.03750211 +N 10.55241326 11.07677732 11.07677732 +N 13.39398634 10.22395767 10.22395767 +H 11.01803838 12.07263442 12.07263442 +H 12.86369287 9.8791654 9.8791654 +""", +) + + +entry( + index = 734, + label = "COCONN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42128,0.0886102,-0.000109938,7.53109e-08,-2.11182e-11,-22032.9,48.0123], Tmin=(298.15,'K'), Tmax=(840.426,'K')), NASAPolynomial(coeffs=[5.54597,0.041169,-2.52604e-05,8.13755e-09,-1.13537e-12,-23708.2,1.6593], Tmin=(840.426,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.727,'kJ/mol'), Cp0=(0.000352308,'J/(mol*K)'), CpInf=(0.00318845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.23534083195317 [kcal/mol] +Sf298: 89.36649561436708 [cal/(mol-K)] +O 11.9339693 10.41044459 10.41044459 +O 13.856953 11.815712 11.815712 +O 16.21657627 12.11439748 12.11439748 +N 14.97702534 10.99495116 10.99495116 +N 16.20150025 11.31387255 11.31387255 +C 12.85961145 11.11880033 11.11880033 +C 11.00676377 11.26474364 11.26474364 +H 12.38865743 11.92797825 11.92797825 +H 13.35685442 10.40384602 10.40384602 +H 10.42695341 11.86004445 11.86004445 +H 11.52843033 11.92861052 11.92861052 +H 10.3379262 10.60627408 10.60627408 +H 15.03115512 10.64504659 10.64504659 +""", +) + + +entry( + index = 735, + label = "C=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84222,0.082145,-0.000116625,9.27119e-08,-2.97131e-11,-75962.6,41.5008], Tmin=(298.15,'K'), Tmax=(757.321,'K')), NASAPolynomial(coeffs=[6.75608,0.03145,-1.62176e-05,4.32538e-09,-5.36329e-13,-77416.5,-2.13759], Tmin=(757.321,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-631.92,'kJ/mol'), Cp0=(0.000345535,'J/(mol*K)'), CpInf=(0.00292976,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -147.0973348956023 [kcal/mol] +Sf298: 90.15657952941139 [cal/(mol-K)] +O 11.49767711 11.86842917 11.86842917 +O 13.60058051 9.52579744 9.52579744 +O 9.58832435 11.45375595 11.45375595 +C 10.80763252 11.12997449 11.12997449 +C 14.23419686 10.39917764 10.39917764 +C 14.58939661 11.72779084 11.72779084 +H 14.18537983 12.52380229 12.52380229 +H 11.0770647 10.11111196 10.11111196 +H 14.59942127 10.24520663 10.24520663 +H 15.67819872 11.8448996 11.8448996 +H 14.20324617 11.81979372 11.81979372 +H 9.39130844 12.36596566 12.36596566 +""", +) + + +entry( + index = 736, + label = "CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12744,0.040221,-4.19899e-05,2.69924e-08,-7.48983e-12,3152.3,33.1843], Tmin=(298.15,'K'), Tmax=(833.294,'K')), NASAPolynomial(coeffs=[1.28055,0.0238616,-1.25411e-05,3.43183e-09,-4.21181e-13,2584.34,17.3643], Tmin=(833.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.39,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.916067094813999 [kcal/mol] +Sf298: 62.41579027886921 [cal/(mol-K)] +N 13.18433004 11.48090044 11.48090044 +C 10.81259731 10.96183833 10.96183833 +C 11.95299137 11.8002396 11.8002396 +H 10.34790408 11.44840647 11.44840647 +H 10.03541657 10.87093069 10.87093069 +H 11.14347584 9.96333878 9.96333878 +H 11.68764897 12.81351956 12.81351956 +H 13.33197043 10.51858857 10.51858857 +""", +) + + +entry( + index = 737, + label = "CN=NCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72637,0.0754006,-8.95531e-05,6.07399e-08,-1.71354e-11,4279.3,43.2108], Tmin=(298.15,'K'), Tmax=(830.753,'K')), NASAPolynomial(coeffs=[3.99875,0.0382041,-2.23901e-05,6.84157e-09,-9.15417e-13,2995.79,7.37414], Tmin=(830.753,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.2951,'kJ/mol'), Cp0=(0.000344906,'J/(mol*K)'), CpInf=(0.00292966,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.602317101343822 [kcal/mol] +Sf298: 81.42858101895398 [cal/(mol-K)] +O 15.92359532 11.44908683 11.44908683 +N 13.16822668 12.12579937 12.12579937 +N 11.94885868 12.38327873 12.38327873 +C 13.71964152 10.98464619 10.98464619 +C 11.02724592 11.55350685 11.55350685 +C 15.22081917 10.816682 10.816682 +H 13.24362532 10.03638001 10.03638001 +H 13.5225071 11.10183124 11.10183124 +H 11.02134285 10.51342185 10.51342185 +H 10.03170949 11.97442466 11.97442466 +H 11.31621375 11.57394547 11.57394547 +H 15.64585938 10.01171771 10.01171771 +""", +) + + +entry( + index = 738, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03129,0.0373826,-4.72042e-05,3.13755e-08,-8.41971e-12,10015.4,5.93033], Tmin=(298.15,'K'), Tmax=(870.042,'K')), NASAPolynomial(coeffs=[2.44277,0.0168129,-1.17406e-05,4.20134e-09,-6.1133e-13,9236.84,-15.0315], Tmin=(870.042,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.4789,'kJ/mol'), Cp0=(1.60409e-10,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.285747052431113 [kcal/mol] +Sf298: 7.277329798689783 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00835621 1.67179947 12.6080477 +Pt 2.84703845 1.67137055 12.60762352 +Pt 5.66677925 1.66271201 12.6106153 +Pt 1.41986757 4.11241048 12.58480136 +Pt 4.25881548 4.10394303 12.61966967 +Pt 7.07495176 4.10396104 12.62048432 +Pt 2.83959369 6.56383105 12.58959437 +Pt 5.6671201 6.53894183 12.64006755 +Pt 8.49424223 6.5638966 12.58959089 +Pt -0.0040286 0.08970686 14.92731631 +Pt 2.84981393 0.08881074 14.92734646 +Pt 5.66977447 0.01546303 14.9117985 +Pt 1.42092125 2.51106496 14.92391186 +Pt 4.19325705 2.45958917 15.0223572 +Pt 7.14088094 2.45958524 15.02590108 +Pt 2.81790717 4.96546732 14.89899175 +Pt 5.67004611 5.12265793 15.03625905 +Pt 8.52155237 4.9655864 14.89938792 +C 5.68813029 4.7536264 18.23157553 +C 5.67188389 4.30352558 16.984207 +C 5.66418287 3.2601328 16.08861898 +H 5.70819976 5.81107886 18.45885144 +H 5.67777567 4.04980292 19.05840305 +""", +) + + +entry( + index = 739, + label = "CC(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68103,0.0808439,-0.000105284,7.6096e-08,-2.23418e-11,-38765.2,41.6129], Tmin=(298.15,'K'), Tmax=(813.554,'K')), NASAPolynomial(coeffs=[5.73213,0.0345588,-1.99389e-05,6.15525e-09,-8.479e-13,-40296.7,-1.8572], Tmin=(813.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-323.393,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293016,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.64929802552204 [kcal/mol] +Sf298: 80.8505672299881 [cal/(mol-K)] +O 11.86238511 13.43321171 13.43321171 +O 14.25985755 10.06281825 10.06281825 +C 11.85360807 12.65721551 12.65721551 +C 10.98951217 11.43542494 11.43542494 +C 13.25669235 12.32151954 12.32151954 +C 13.80373695 11.13468667 11.13468667 +H 11.38478012 13.25940136 13.25940136 +H 10.86190712 10.83639634 10.83639634 +H 10.00818979 11.75548873 11.75548873 +H 11.44065655 10.81543272 10.81543272 +H 13.85401351 13.07986235 13.07986235 +H 12.45721735 14.18474492 14.18474492 +""", +) + + +entry( + index = 740, + label = "O=CCN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2167,0.0572145,-7.91907e-05,5.98078e-08,-1.82444e-11,-12770.3,35.658], Tmin=(298.15,'K'), Tmax=(786.694,'K')), NASAPolynomial(coeffs=[4.5521,0.0227997,-1.35745e-05,4.20545e-09,-5.75555e-13,-13835.4,4.62604], Tmin=(786.694,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.606,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.812536907394342 [kcal/mol] +Sf298: 73.63497033496745 [cal/(mol-K)] +O 13.21241394 12.73266134 12.73266134 +O 9.87688422 11.23015999 11.23015999 +N 11.02788111 10.91398078 10.91398078 +C 11.87663384 10.85376945 10.85376945 +C 13.02229806 11.84866108 11.84866108 +H 12.30368042 9.84448602 9.84448602 +H 11.2771321 11.04698215 11.04698215 +H 13.67151999 11.71914564 11.71914564 +""", +) + + +entry( + index = 741, + label = "C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.17056,0.0438936,-6.87126e-05,5.76672e-08,-1.91512e-11,2781.39,28.7359], Tmin=(298.15,'K'), Tmax=(737.933,'K')), NASAPolynomial(coeffs=[4.44294,0.013466,-6.86337e-06,1.7921e-09,-2.21952e-13,1952.9,3.35989], Tmin=(737.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(23.2456,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.710551903573105 [kcal/mol] +Sf298: 64.71819695882816 [cal/(mol-K)] +O 14.30754568 10.93650322 10.93650322 +C 10.644549 10.91259017 10.91259017 +C 11.88830516 10.45156311 10.45156311 +C 13.13462165 10.83986039 10.83986039 +H 10.40907982 11.97134939 11.97134939 +H 9.79197851 10.23887136 10.23887136 +""", +) + + +entry( + index = 742, + label = "C=CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.35918,0.0840286,-7.78442e-05,4.22551e-08,-9.94575e-12,-19409,50.1015], Tmin=(298.15,'K'), Tmax=(941.846,'K')), NASAPolynomial(coeffs=[1.53188,0.0547629,-3.12358e-05,9.2647e-09,-1.18905e-12,-20707.1,17.2689], Tmin=(941.846,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-163.951,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.53725946516063 [kcal/mol] +Sf298: 82.48298331434654 [cal/(mol-K)] +O 13.85864598 12.11463166 12.11463166 +C 15.26867859 11.99857184 11.99857184 +C 13.24763972 10.88564227 10.88564227 +C 15.83099596 13.37980699 13.37980699 +C 11.75487817 11.00304565 11.00304565 +C 11.04844332 12.08507321 12.08507321 +H 15.74523516 11.56717681 11.56717681 +H 15.46433488 11.3166082 11.3166082 +H 15.67597423 14.04459367 14.04459367 +H 15.35008951 13.82112431 13.82112431 +H 16.90348003 13.31284695 13.31284695 +H 13.61822118 10.55943163 10.55943163 +H 13.53188924 10.09087627 10.09087627 +H 11.2484149 10.09374775 10.09374775 +H 11.52881349 13.00189186 13.00189186 +H 9.96649339 12.07653884 12.07653884 +""", +) + + +entry( + index = 743, + label = "COCONO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04023,0.0812572,-9.73132e-05,6.64935e-08,-1.88172e-11,-32180.2,44.3578], Tmin=(298.15,'K'), Tmax=(831.647,'K')), NASAPolynomial(coeffs=[4.50663,0.0401476,-2.3163e-05,7.05082e-09,-9.47589e-13,-33601.7,4.70001], Tmin=(831.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.964,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0031884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.63430583278911 [kcal/mol] +Sf298: 83.0322765471648 [cal/(mol-K)] +O 12.2051946 11.78466265 11.78466265 +O 14.32295514 11.06356196 11.06356196 +O 16.05156426 11.39192102 11.39192102 +N 15.31940229 10.39338033 10.39338033 +C 13.09581931 11.07852695 11.07852695 +C 10.86308468 11.71794283 11.71794283 +H 13.25278704 11.59104021 11.59104021 +H 12.75970287 10.0443365 10.0443365 +H 10.25665661 12.29994822 12.29994822 +H 10.7773791 12.14745182 12.14745182 +H 10.50094611 10.68211667 10.68211667 +H 15.96108406 10.10575382 10.10575382 +H 16.34829016 12.05788886 12.05788886 +""", +) + + +entry( + index = 744, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.97921,0.0466821,-4.81955e-05,2.89424e-08,-7.5132e-12,729.953,7.28838], Tmin=(298.15,'K'), Tmax=(842.078,'K')), NASAPolynomial(coeffs=[1.33765,0.0309271,-2.01322e-05,6.72577e-09,-9.17692e-13,171.321,-8.14355], Tmin=(842.078,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.51907,'kJ/mol'), Cp0=(0.0185686,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.6590712883739758 [kcal/mol] +Sf298: 15.94619719985179 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02523166 1.64802175 12.65215954 +Pt 2.82509831 1.62592826 12.55995547 +Pt 5.68857051 1.64432284 12.61910185 +Pt 1.4317477 4.08190259 12.58304213 +Pt 4.26626795 4.10029461 12.61738519 +Pt 7.07274438 4.07967863 12.61875139 +Pt 2.8383945 6.53759519 12.59259302 +Pt 5.65644585 6.51329295 12.63240811 +Pt 8.49923832 6.53480506 12.58419369 +Pt 0.00949622 -0.00757446 14.93492136 +Pt 2.83365001 0.00583281 14.90582147 +Pt 5.67124979 -0.01387439 14.89965784 +Pt 1.43779146 2.43340473 14.92457933 +Pt 4.20812464 2.43060909 14.85444245 +Pt 7.10298404 2.41275728 15.14808933 +Pt 2.83621496 4.89433739 14.92623516 +Pt 5.64287908 4.91350415 15.11197751 +Pt 8.5414209 4.90676994 14.87913217 +C 5.40550735 2.2974905 17.84762914 +C 6.65846432 2.87106 17.23303439 +C 6.74563685 4.15581049 16.59766045 +H 4.49908034 2.59275648 17.31060512 +H 5.44847372 1.2089208 17.89948201 +H 5.32410533 2.68121457 18.87342127 +H 7.55049862 2.62338997 17.81312495 +H 7.51503957 4.83505652 16.99408819 +""", +) + + +entry( + index = 745, + label = "CNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.79393,0.0776927,-6.92687e-05,3.77835e-08,-9.15001e-12,-6913.59,46.4135], Tmin=(298.15,'K'), Tmax=(912.722,'K')), NASAPolynomial(coeffs=[0.879046,0.0528319,-2.84132e-05,7.94314e-09,-9.76869e-13,-7949.2,19.5625], Tmin=(912.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.7134,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396423,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.79710102265489 [kcal/mol] +Sf298: 78.4828756654781 [cal/(mol-K)] +N 13.15579123 11.20781298 11.20781298 +C 11.98217273 11.44917562 11.44917562 +C 10.76914194 10.75722951 10.75722951 +C 11.67826544 12.93206129 12.93206129 +C 14.4375685 11.67687444 11.67687444 +H 12.19953808 10.95839039 10.95839039 +H 10.51875052 11.21969339 11.21969339 +H 10.97633477 9.70110374 9.70110374 +H 9.89224619 10.84174232 10.84174232 +H 12.516239 13.43597125 13.43597125 +H 10.81212831 13.03065521 13.03065521 +H 11.4542998 13.46328957 13.46328957 +H 14.63337161 11.18118483 11.18118483 +H 15.23165223 11.38994934 11.38994934 +H 14.50798071 12.76284771 12.76284771 +H 12.98992998 11.60923849 11.60923849 +""", +) + + +entry( + index = 746, + label = "CC=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67858,0.0874461,-0.000105554,7.00538e-08,-1.90398e-11,-71423.2,46.7545], Tmin=(298.15,'K'), Tmax=(862.56,'K')), NASAPolynomial(coeffs=[5.19849,0.0416425,-2.5901e-05,8.49029e-09,-1.1965e-12,-73127.1,0.563701], Tmin=(862.56,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-595.649,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318849,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.581076992791 [kcal/mol] +Sf298: 83.56744265564882 [cal/(mol-K)] +O 14.29480508 10.65271943 10.65271943 +O 16.46738962 10.78444739 10.78444739 +O 15.24503209 12.25423972 12.25423972 +C 10.5343656 10.76184093 10.76184093 +C 11.95921072 10.43340293 10.43340293 +C 12.99516321 11.03010664 11.03010664 +C 15.31874763 11.33104954 11.33104954 +H 9.99367429 9.87117495 9.87117495 +H 10.00781677 11.1376427 11.1376427 +H 10.46156383 11.51821438 11.51821438 +H 12.14776167 9.67364585 9.67364585 +H 12.94487724 11.80337518 11.80337518 +H 17.19046332 11.28339153 11.28339153 +""", +) + + +entry( + index = 747, + label = "CC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92038,0.0499176,-6.70588e-05,5.16546e-08,-1.62237e-11,-15309.4,32.8338], Tmin=(298.15,'K'), Tmax=(768.108,'K')), NASAPolynomial(coeffs=[3.60315,0.0211547,-1.08918e-05,2.90773e-09,-3.58575e-13,-16157.9,7.6429], Tmin=(768.108,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.659,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189581,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.143839446857204 [kcal/mol] +Sf298: 67.99184158575166 [cal/(mol-K)] +O 14.28822626 10.36582315 10.36582315 +C 10.81015319 10.81024249 10.81024249 +C 12.17018364 11.46641698 11.46641698 +C 13.28680537 10.88415327 10.88415327 +H 10.87652193 9.80612019 9.80612019 +H 10.36649504 10.7324827 10.7324827 +H 10.13017636 11.39200025 11.39200025 +H 12.27280968 12.47423984 12.47423984 +""", +) + + +entry( + index = 748, + label = "C=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.868728,0.0348828,-3.87509e-05,2.42482e-08,-6.41303e-12,-13618.3,3.20045], Tmin=(298.15,'K'), Tmax=(839.857,'K')), NASAPolynomial(coeffs=[1.95804,0.02142,-1.47064e-05,5.16218e-09,-7.31794e-13,-14093.1,-9.94375], Tmin=(839.857,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-113.175,'kJ/mol'), Cp0=(0.00104344,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.089104161152314 [kcal/mol] +Sf298: 14.162708050047238 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00946267 1.63946988 12.58387941 +Pt 2.83816453 1.6387418 12.57959612 +Pt 5.67311137 1.63496285 12.59238535 +Pt 1.42404362 4.08577086 12.58196539 +Pt 4.27055494 4.09654986 12.62624031 +Pt 7.0722193 4.09607904 12.63463396 +Pt 2.84035467 6.53926907 12.58969413 +Pt 5.67182121 6.53027446 12.61380484 +Pt 8.50336884 6.53814058 12.59047186 +Pt 0.01289634 0.01349736 14.89879247 +Pt 2.85925315 0.01243069 14.89714047 +Pt 5.68391805 -0.00209608 14.91812603 +Pt 1.43658247 2.45052363 14.92129746 +Pt 4.25685303 2.43158059 14.90548283 +Pt 7.10757213 2.43438252 14.92025924 +Pt 2.83235726 4.90241514 14.9052115 +Pt 5.6887124 4.87846046 15.02686585 +Pt 8.53623084 4.90164516 14.91179969 +O 5.68755721 5.12201321 17.0748026 +C 5.46201993 4.08812488 17.87798544 +C 6.24410592 3.8446624 18.95833844 +H 4.56853696 3.4869875 17.68498336 +H 5.94906392 3.09845568 19.68362276 +H 7.13560672 4.4305788 19.14345446 +""", +) + + +entry( + index = 749, + label = "CCCOCC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.9458,0.0877527,-7.29558e-05,3.56205e-08,-7.68066e-12,-30631.6,52.4241], Tmin=(298.15,'K'), Tmax=(998.088,'K')), NASAPolynomial(coeffs=[0.475436,0.0620122,-3.42616e-05,9.76866e-09,-1.20373e-12,-31913,21.4592], Tmin=(998.088,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-257.729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448144,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.79584367983469 [kcal/mol] +Sf298: 82.98635445023551 [cal/(mol-K)] +O 13.39977669 11.45770726 11.45770726 +C 11.88211887 11.80414892 11.80414892 +C 12.81950039 10.87752154 10.87752154 +C 14.3417145 12.51799885 12.51799885 +C 10.72177577 12.34572892 12.34572892 +C 15.63550523 12.07756711 12.07756711 +H 12.44476635 12.63159106 12.63159106 +H 11.4939231 11.22025271 11.22025271 +H 13.87990446 13.33884594 13.33884594 +H 14.55704061 12.89387123 12.89387123 +H 12.25304857 10.02164283 10.02164283 +H 13.59942288 10.48736806 10.48736806 +H 15.47258058 11.76952704 11.76952704 +H 16.0962101 11.24740926 11.24740926 +H 16.34051531 12.91301449 12.91301449 +H 10.13559223 11.52780267 11.52780267 +H 10.05057921 12.95313995 12.95313995 +H 11.08097478 12.96131292 12.96131292 +""", +) + + +entry( + index = 750, + label = "CC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50314,0.0764453,-9.51327e-05,6.75576e-08,-1.97898e-11,-47572.4,41.3241], Tmin=(298.15,'K'), Tmax=(809.314,'K')), NASAPolynomial(coeffs=[4.63845,0.0362051,-2.05493e-05,6.11896e-09,-8.10806e-13,-48890.2,3.76829], Tmin=(809.314,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-396.594,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293031,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.2869783488319 [kcal/mol] +Sf298: 80.44191813053048 [cal/(mol-K)] +O 13.28097308 11.32297602 11.32297602 +O 11.89574127 11.76152434 11.76152434 +C 14.50084454 11.87940698 11.87940698 +C 10.76376613 10.81251139 10.81251139 +C 13.27671821 11.51615095 11.51615095 +C 11.93791331 11.39370171 11.39370171 +H 14.63696118 11.16795055 11.16795055 +H 15.37588618 11.89169802 11.89169802 +H 14.36093931 12.85529477 12.85529477 +H 9.87451758 10.85870216 10.85870216 +H 10.98126943 9.77299594 9.77299594 +H 10.60956266 11.34110284 11.34110284 +""", +) + + +entry( + index = 751, + label = "C=C(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.81224,0.0900546,-0.000110958,7.43026e-08,-2.0244e-11,-71724,47.5737], Tmin=(298.15,'K'), Tmax=(863.556,'K')), NASAPolynomial(coeffs=[5.75744,0.0410953,-2.59147e-05,8.64872e-09,-1.23697e-12,-73549.5,-1.86828], Tmin=(863.556,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-598.193,'kJ/mol'), Cp0=(0.000344794,'J/(mol*K)'), CpInf=(0.00318752,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.10691471279776 [kcal/mol] +Sf298: 84.81986386453912 [cal/(mol-K)] +O 12.85819164 12.63590051 12.63590051 +O 15.03698319 12.6648598 12.6648598 +O 14.07886736 11.35325134 11.35325134 +C 11.27777544 10.75975501 10.75975501 +C 11.61665632 12.15890055 12.15890055 +C 10.86610339 13.02068669 13.02068669 +C 13.98975808 12.12982424 12.12982424 +H 10.28037519 10.49975073 10.49975073 +H 11.99325168 10.05072963 10.05072963 +H 11.30610146 10.65790868 10.65790868 +H 9.8845361 12.72851027 12.72851027 +H 11.21301456 14.02154408 14.02154408 +H 15.83567613 12.30699447 12.30699447 +""", +) + + +entry( + index = 752, + label = "OC=C=N", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94904,0.0530477,-7.98977e-05,6.30295e-08,-1.95874e-11,-515.408,32.3753], Tmin=(298.15,'K'), Tmax=(784.489,'K')), NASAPolynomial(coeffs=[5.31054,0.0160318,-9.12004e-06,2.88142e-09,-4.1935e-13,-1654.41,-0.885869], Tmin=(784.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.57109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.3303714113959204 [kcal/mol] +Sf298: 67.66324054897719 [cal/(mol-K)] +O 9.86635059 11.62528243 11.62528243 +N 13.373455 11.29945713 11.29945713 +C 10.87196042 10.84426597 10.84426597 +C 12.15557226 11.13912947 11.13912947 +H 10.49436544 9.96982105 9.96982105 +H 10.27007165 12.29345929 12.29345929 +H 13.83014671 11.84677774 11.84677774 +""", +) + + +entry( + index = 753, + label = "CC=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.72569,0.0899665,-7.99665e-05,4.25489e-08,-9.97083e-12,-7447.36,51.1698], Tmin=(298.15,'K'), Tmax=(938.335,'K')), NASAPolynomial(coeffs=[1.0712,0.0609949,-3.36574e-05,9.65028e-09,-1.20647e-12,-8723.03,18.8107], Tmin=(938.335,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-64.6713,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448082,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.496230154593556 [kcal/mol] +Sf298: 83.7906352217086 [cal/(mol-K)] +C 11.72157753 12.06834836 12.06834836 +C 10.93046371 13.06773826 13.06773826 +C 10.90718121 10.77919818 10.77919818 +C 15.57978181 11.70508844 11.70508844 +C 13.0577598 11.76421515 11.76421515 +C 14.24648154 11.99919997 11.99919997 +H 11.90067773 12.53119726 12.53119726 +H 9.96051662 13.29446292 13.29446292 +H 10.74984525 12.65527206 12.65527206 +H 11.48155288 14.0031688 14.0031688 +H 11.44226234 10.0824335 10.0824335 +H 10.71653116 10.27347807 10.27347807 +H 9.9414737 11.00486249 11.00486249 +H 16.1539209 10.99974816 10.99974816 +H 15.47371511 11.28032458 11.28032458 +H 16.18730022 12.61296981 12.61296981 +H 13.02353424 11.31850999 11.31850999 +H 14.27357821 12.44383524 12.44383524 +""", +) + + +entry( + index = 754, + label = "O=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.83196,0.0650769,-9.20583e-05,6.7544e-08,-1.97222e-11,-94900.1,37.9804], Tmin=(298.15,'K'), Tmax=(820.469,'K')), NASAPolynomial(coeffs=[5.7367,0.0233035,-1.56893e-05,5.49252e-09,-8.15371e-13,-96306.2,-1.6631], Tmin=(820.469,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-789.785,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189547,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -185.8886275092359 [kcal/mol] +Sf298: 74.93508684581435 [cal/(mol-K)] +O 12.21432398 10.13299269 10.13299269 +O 14.38811772 10.05986472 10.05986472 +O 13.41324876 12.12516463 12.12516463 +O 10.61118825 11.82871071 11.82871071 +C 13.3477453 10.92751939 10.92751939 +C 10.92231485 10.67988405 10.67988405 +H 10.24586835 9.82369131 9.82369131 +H 15.19088039 10.60212218 10.60212218 +""", +) + + +entry( + index = 755, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.58268,0.0205547,-2.00902e-05,1.0331e-08,-2.21233e-12,-51032.9,-7.44574], Tmin=(298.15,'K'), Tmax=(988.744,'K')), NASAPolynomial(coeffs=[3.22381,0.0139154,-1.00179e-05,3.53961e-09,-4.95146e-13,-51357.5,-15.3447], Tmin=(988.744,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.11,'kJ/mol'), Cp0=(0.000129929,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.97582945400038 [kcal/mol] +Sf298: 13.69376663674252 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00034437 1.62489664 12.603557 +Pt 2.80978175 1.64111255 12.62480382 +Pt 5.68474575 1.64097558 12.62550168 +Pt 1.41602963 4.06874492 12.60354298 +Pt 4.24752642 4.07662118 12.59120338 +Pt 7.0787307 4.06790029 12.60381059 +Pt 2.82470777 6.52597687 12.57771987 +Pt 5.66904135 6.52535661 12.57705156 +Pt 8.49379541 6.54550191 12.56797376 +Pt 0.00069919 -0.05568454 14.87511963 +Pt 2.84058338 -0.03659427 14.91423732 +Pt 5.65327005 -0.03697245 14.91615079 +Pt 1.43609797 2.42655461 14.96588123 +Pt 4.24716752 2.43139275 14.91665536 +Pt 7.05789832 2.42481152 14.96685893 +Pt 2.84069253 4.8957809 14.90956835 +Pt 5.65443246 4.89507861 14.90993566 +Pt 8.4939494 4.9259946 14.87413817 +O 7.34336177 2.45304702 17.11307777 +O 9.64616487 2.45368929 17.1123038 +C 8.49492274 2.45667758 17.64266124 +H 8.49565154 2.46543556 18.74171147 +""", +) + + +entry( + index = 756, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.387351,0.0282778,-2.46152e-05,1.28885e-08,-3.06052e-12,-2428.28,0.763905], Tmin=(298.15,'K'), Tmax=(846.905,'K')), NASAPolynomial(coeffs=[0.867775,0.0223497,-1.41157e-05,4.62356e-09,-6.20784e-13,-2640.88,-5.08279], Tmin=(846.905,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-19.9486,'kJ/mol'), Cp0=(0.000185685,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.943625573590464 [kcal/mol] +Sf298: 11.920464153655896 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0103279 1.62851875 12.55395197 +Pt 2.84545606 1.6708514 12.68598142 +Pt 5.62337869 1.65712204 12.5929536 +Pt 1.36919774 4.09796143 12.57748097 +Pt 4.21088215 4.1072458 12.60370003 +Pt 7.03891606 4.10902363 12.59296414 +Pt 2.79809153 6.57290584 12.57739017 +Pt 5.63807283 6.50803587 12.68586231 +Pt 8.456817 6.55980582 12.59996201 +Pt -0.10186138 0.06668609 14.94116696 +Pt 2.73868771 0.05332338 14.96183497 +Pt 5.56072339 0.06425942 14.92272685 +Pt 1.30678322 2.50646308 14.94125025 +Pt 4.10643361 2.51937565 15.05258215 +Pt 7.06772051 2.4576794 14.81886789 +Pt 2.66588254 4.99921734 14.85325205 +Pt 5.53378982 4.99159956 15.05230856 +Pt 8.38709625 4.95963957 14.92275489 +N 4.95928205 3.67544874 16.5973526 +C 4.15410563 4.14069468 17.74746285 +H 4.75364576 4.82690691 18.35304752 +H 3.26027065 4.65709832 17.39893121 +H 3.8593032 3.27888276 18.35330246 +H 5.78704967 3.1975503 16.94964741 +""", +) + + +entry( + index = 757, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.636162,0.014406,-1.58049e-05,9.98666e-09,-2.7242e-12,-24999.4,4.33846], Tmin=(298.15,'K'), Tmax=(803.481,'K')), NASAPolynomial(coeffs=[1.6423,0.00939725,-6.45455e-06,2.22866e-09,-3.10402e-13,-25161.1,-0.295455], Tmin=(803.481,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-207.828,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.27164394637388 [kcal/mol] +Sf298: 23.124456383031138 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00540316 1.63311515 12.58783087 +Pt 2.82766427 1.63179465 12.58472875 +Pt 5.65960532 1.63667995 12.59269397 +Pt 1.41164879 4.08450386 12.58345378 +Pt 4.26167968 4.09494991 12.6275273 +Pt 7.05801121 4.09632682 12.63149163 +Pt 2.83037708 6.53764948 12.59273329 +Pt 5.65873117 6.51631157 12.63362456 +Pt 8.4902478 6.53678798 12.59309123 +Pt -0.00814213 0.00604946 14.9192876 +Pt 2.82964339 0.00607001 14.91282624 +Pt 5.65847604 -0.00069177 14.91162866 +Pt 1.41004977 2.44987582 14.91128729 +Pt 4.23619391 2.44485448 14.91218064 +Pt 7.0777368 2.44529498 14.91653462 +Pt 2.82076156 4.90062199 14.90649589 +Pt 5.66096041 4.90612752 15.17116409 +Pt 8.49790788 4.90170698 14.91216576 +O 6.6083239 5.09847984 17.87085386 +C 5.65724503 4.89949832 17.16922628 +H 4.6460432 4.68770606 17.56818494 + + The two lowest frequencies, 0.0 and 92.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 758, + label = "NCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03192,0.0645474,-8.20118e-05,5.83661e-08,-1.69595e-11,-47411,38.6129], Tmin=(298.15,'K'), Tmax=(819.127,'K')), NASAPolynomial(coeffs=[4.29058,0.0287893,-1.65302e-05,5.07155e-09,-6.93602e-13,-48610.6,4.74713], Tmin=(819.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-395.145,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.54030819388909 [kcal/mol] +Sf298: 74.35098994170623 [cal/(mol-K)] +O 12.80342143 10.65407038 10.65407038 +O 13.72667784 12.31365154 12.31365154 +N 10.87075354 12.08053965 12.08053965 +C 11.48657324 10.88819612 10.88819612 +C 13.80048136 11.45791985 11.45791985 +H 10.91942677 10.00819207 10.00819207 +H 11.69075053 10.87889055 10.87889055 +H 9.95184963 11.97229494 11.97229494 +H 10.94221891 12.86858996 12.86858996 +H 14.71575092 11.21592851 11.21592851 +""", +) + + +entry( + index = 759, + label = "CC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76255,0.056992,-8.47256e-05,6.89559e-08,-2.24309e-11,-10889.3,32.9173], Tmin=(298.15,'K'), Tmax=(749.037,'K')), NASAPolynomial(coeffs=[5.18578,0.0198846,-1.04117e-05,2.81083e-09,-3.53047e-13,-11930.1,1.40382], Tmin=(749.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.5888,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189565,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.890281121354423 [kcal/mol] +Sf298: 72.85411728107722 [cal/(mol-K)] +O 11.86402857 9.96477617 9.96477617 +N 14.45924034 11.50471648 11.50471648 +C 10.95532332 11.87584753 11.87584753 +C 12.03182602 10.93092383 10.93092383 +C 13.39401588 11.25037374 11.25037374 +H 10.96737763 11.95286415 11.95286415 +H 9.98508398 11.53088223 11.53088223 +H 11.16220567 12.87724114 12.87724114 +""", +) + + +entry( + index = 760, + label = "NOON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.89979,0.0609116,-9.59598e-05,7.92996e-08,-2.56645e-11,5602.79,33.1336], Tmin=(298.15,'K'), Tmax=(759.693,'K')), NASAPolynomial(coeffs=[6.54671,0.0164399,-8.15416e-06,2.24862e-09,-3.09409e-13,4319.4,-5.29468], Tmin=(759.693,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.5425,'kJ/mol'), Cp0=(0.000344852,'J/(mol*K)'), CpInf=(0.00189548,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.988044031261357 [kcal/mol] +Sf298: 73.22881672879078 [cal/(mol-K)] +O 13.01193174 10.14723447 10.14723447 +O 11.6472545 9.37899606 9.37899606 +N 13.74319946 10.95265869 10.95265869 +N 10.62136174 10.19294602 10.19294602 +H 14.26627381 10.48348914 10.48348914 +H 13.27361429 11.80779174 11.80779174 +H 10.78371907 11.02219458 11.02219458 +H 10.1369141 10.388902 10.388902 +""", +) + + +entry( + index = 761, + label = "N=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2415,0.0599975,-6.75316e-05,4.34568e-08,-1.17091e-11,-13344.3,40.356], Tmin=(298.15,'K'), Tmax=(859.972,'K')), NASAPolynomial(coeffs=[2.72779,0.032233,-1.91046e-05,5.91599e-09,-7.95907e-13,-14371,12.458], Tmin=(859.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.226,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0024133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.167914689076927 [kcal/mol] +Sf298: 73.78475242092779 [cal/(mol-K)] +O 9.5126383 11.72551933 11.72551933 +N 13.42332964 11.79851089 11.79851089 +C 11.53810613 10.72169368 10.72169368 +C 12.84323447 11.47855994 11.47855994 +C 10.36158902 11.69651834 11.69651834 +H 11.45619914 10.05458674 10.05458674 +H 11.47073235 10.15596321 10.15596321 +H 13.21700503 11.7612492 11.7612492 +H 10.34258673 12.40328479 12.40328479 +H 14.27405451 12.33696558 12.33696558 +""", +) + + +entry( + index = 762, + label = "CC(=C)N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54889,0.0651219,-7.29374e-05,4.69525e-08,-1.26547e-11,24355.3,40.5501], Tmin=(298.15,'K'), Tmax=(861.218,'K')), NASAPolynomial(coeffs=[2.95189,0.0349291,-2.03511e-05,6.24639e-09,-8.38463e-13,23235.6,10.1588], Tmin=(861.218,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(201.09,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267137,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.93707673295672 [kcal/mol] +Sf298: 73.30562679317526 [cal/(mol-K)] +N 13.09096184 12.73886158 12.73886158 +N 13.44771553 13.77532573 13.77532573 +C 12.34736728 10.44724976 10.44724976 +C 12.04071117 11.91354639 11.91354639 +C 10.86616984 12.4542028 12.4542028 +H 13.19234581 10.20903781 10.20903781 +H 11.48516364 9.86120621 9.86120621 +H 12.62994124 10.15197128 10.15197128 +H 10.69156635 13.52048865 13.52048865 +H 10.03196933 11.83407435 11.83407435 +H 12.92016319 13.88304954 13.88304954 +""", +) + + +entry( + index = 763, + label = "NC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.414398,0.0400795,-7.63847e-05,7.28757e-08,-2.64845e-11,11598.6,24.7264], Tmin=(298.15,'K'), Tmax=(691.076,'K')), NASAPolynomial(coeffs=[5.66065,0.00491529,-5.67595e-08,-7.59267e-10,1.54393e-13,10759,-2.33717], Tmin=(691.076,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(97.0802,'kJ/mol'), Cp0=(0.000344881,'J/(mol*K)'), CpInf=(0.00111999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.261677846521398 [kcal/mol] +Sf298: 62.61336179206571 [cal/(mol-K)] +N 10.65410297 10.51540538 10.51540538 +N 13.13075637 10.77848445 10.77848445 +C 11.97217255 10.6531279 10.6531279 +H 10.25911343 10.01883425 10.01883425 +H 10.03803971 10.89086427 10.89086427 +""", +) + + +entry( + index = 764, + label = "NCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.30534,0.0471765,-5.90294e-05,4.20246e-08,-1.21985e-11,-24314,33.5435], Tmin=(298.15,'K'), Tmax=(824.142,'K')), NASAPolynomial(coeffs=[3.11383,0.0208716,-1.11474e-05,3.28761e-09,-4.46543e-13,-25207.1,8.44781], Tmin=(824.142,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.40094193705323 [kcal/mol] +Sf298: 63.97604263114522 [cal/(mol-K)] +O 10.33127966 11.51934788 11.51934788 +N 12.64912119 11.48480467 11.48480467 +C 11.38942588 10.79862593 10.79862593 +H 11.53615007 9.91100202 9.91100202 +H 11.05356542 10.49440118 10.49440118 +H 12.58146758 12.28780658 12.28780658 +H 12.9905002 11.80416968 11.80416968 +H 10.01108668 12.21686098 12.21686098 +""", +) + + +entry( + index = 765, + label = "CNNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40444,0.0585154,-5.50501e-05,3.2067e-08,-8.24508e-12,11559.1,40.0225], Tmin=(298.15,'K'), Tmax=(875.092,'K')), NASAPolynomial(coeffs=[1.02673,0.0382596,-2.03277e-05,5.61327e-09,-6.87248e-13,10783.6,19.2361], Tmin=(875.092,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(94.6251,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.270429363676556 [kcal/mol] +Sf298: 71.31479047485547 [cal/(mol-K)] +N 11.99937813 10.74092383 10.74092383 +N 12.83061963 11.82069025 11.82069025 +C 10.58928042 11.1226354 11.1226354 +C 14.22502425 11.57619638 11.57619638 +H 10.41968034 11.94968623 11.94968623 +H 9.98916902 10.26709615 10.26709615 +H 10.2509862 11.43437222 11.43437222 +H 14.61673771 10.61129264 10.61129264 +H 14.83675674 12.3762853 12.3762853 +H 14.31441611 11.59579943 11.59579943 +H 12.14752526 9.91132424 9.91132424 +H 12.76053193 11.91127583 11.91127583 +""", +) + + +entry( + index = 766, + label = "CC(O)CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72168,0.0816596,-8.72495e-05,5.3631e-08,-1.38943e-11,-48937.9,46.573], Tmin=(298.15,'K'), Tmax=(886.148,'K')), NASAPolynomial(coeffs=[3.15597,0.0460997,-2.7055e-05,8.34443e-09,-1.11777e-12,-50334,9.52022], Tmin=(886.148,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-408.918,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.17273633738348 [kcal/mol] +Sf298: 80.6395255266585 [cal/(mol-K)] +O 11.33168084 10.22090109 10.22090109 +O 13.37402489 11.15901793 11.15901793 +C 11.42017863 11.63294956 11.63294956 +C 12.88714972 12.09579289 12.09579289 +C 10.56980412 12.44482916 12.44482916 +C 13.71317794 11.84022715 11.84022715 +H 11.00460027 11.76008606 11.76008606 +H 13.4150393 11.58648286 11.58648286 +H 12.95906458 13.16657145 13.16657145 +H 10.93204145 12.33488907 12.33488907 +H 9.53620933 12.0998671 12.0998671 +H 10.58766404 13.50747545 13.50747545 +H 14.7186654 12.31647628 12.31647628 +H 11.72703558 10.06501815 10.06501815 +""", +) + + +entry( + index = 767, + label = "OCCC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.01541,0.0631148,-7.85165e-05,5.52313e-08,-1.59483e-11,-15303.7,38.4597], Tmin=(298.15,'K'), Tmax=(821.679,'K')), NASAPolynomial(coeffs=[3.93893,0.0292578,-1.67045e-05,5.07631e-09,-6.87151e-13,-16446.5,6.27546], Tmin=(821.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.217,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.803205774169818 [kcal/mol] +Sf298: 73.64257875657215 [cal/(mol-K)] +O 10.50555083 12.88723499 12.88723499 +N 14.28874466 12.49106712 12.49106712 +C 12.13364026 11.01736038 11.01736038 +C 10.88885328 11.64428011 11.64428011 +C 13.3339383 11.8400494 11.8400494 +H 11.93975785 10.83386331 10.83386331 +H 12.32930693 10.04274958 10.04274958 +H 10.07412114 10.91150859 10.91150859 +H 11.09929744 11.85973042 11.85973042 +H 10.14181472 12.7243713 12.7243713 +""", +) + + +entry( + index = 768, + label = "C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78338,0.0591645,-5.32598e-05,2.86151e-08,-6.72997e-12,-953.412,41.6643], Tmin=(298.15,'K'), Tmax=(940.292,'K')), NASAPolynomial(coeffs=[0.861184,0.0394087,-2.17479e-05,6.27564e-09,-7.91141e-13,-1826.96,19.5424], Tmin=(940.292,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.75142,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292955,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.2575441044835623 [kcal/mol] +Sf298: 70.77506366882497 [cal/(mol-K)] +C 13.27351146 11.87879333 11.87879333 +C 14.42094473 11.10582694 11.10582694 +C 11.96581836 11.70180447 11.70180447 +C 10.86253387 11.17494863 11.17494863 +H 13.53202996 12.94552944 12.94552944 +H 13.16655563 11.56715527 11.56715527 +H 14.22585984 10.03126205 10.03126205 +H 15.36875061 11.29094941 11.29094941 +H 14.53625432 11.4103013 11.4103013 +H 11.94890118 12.02299032 12.02299032 +H 10.8362209 10.84272444 10.84272444 +H 9.94942719 11.06479274 11.06479274 +""", +) + + +entry( + index = 769, + label = "CC=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33989,0.0611561,-6.78478e-05,4.41734e-08,-1.20579e-11,1488.36,38.953], Tmin=(298.15,'K'), Tmax=(855.941,'K')), NASAPolynomial(coeffs=[2.75335,0.0326764,-1.79301e-05,5.28764e-09,-6.98422e-13,445.437,10.5055], Tmin=(855.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.0445,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267167,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.348465440422511 [kcal/mol] +Sf298: 70.55220315765392 [cal/(mol-K)] +N 13.7005326 11.87996055 11.87996055 +C 10.71045442 12.51972077 12.51972077 +C 11.41014364 11.20453047 11.20453047 +C 12.71299387 10.95553527 10.95553527 +H 9.98841263 12.47471636 12.47471636 +H 11.39633535 13.34261991 13.34261991 +H 10.14773273 12.80388601 12.80388601 +H 10.79984286 10.37297171 10.37297171 +H 13.10281286 9.96069756 9.96069756 +H 14.49001115 11.48437928 11.48437928 +H 13.37211531 12.71933714 12.71933714 +""", +) + + +entry( + index = 770, + label = "O=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99559,0.0678409,-9.81283e-05,7.23733e-08,-2.10755e-11,-97000.1,38.467], Tmin=(298.15,'K'), Tmax=(825.624,'K')), NASAPolynomial(coeffs=[6.40341,0.022306,-1.54028e-05,5.5771e-09,-8.50215e-13,-98552.2,-5.07708], Tmin=(825.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-807.307,'kJ/mol'), Cp0=(0.000344751,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -190.00345928291225 [kcal/mol] +Sf298: 75.2299977772415 [cal/(mol-K)] +O 14.19170462 10.3870038 10.3870038 +O 11.0429569 10.87335575 10.87335575 +O 13.68770601 10.8580018 10.8580018 +O 11.61595448 10.92035694 10.92035694 +C 13.3579994 10.70116777 10.70116777 +C 11.91408161 10.84193715 10.84193715 +H 15.08441665 10.30815149 10.30815149 +H 10.15257562 10.96131203 10.96131203 +""", +) + + +entry( + index = 771, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55299,0.0380065,-4.65308e-05,3.48363e-08,-1.09574e-11,-23769.5,30.6598], Tmin=(298.15,'K'), Tmax=(759.385,'K')), NASAPolynomial(coeffs=[2.00336,0.0192731,-9.52571e-06,2.34827e-09,-2.61589e-13,-24309.6,14.4814], Tmin=(759.385,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-198.003,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.490406176637926 [kcal/mol] +Sf298: 62.31449432546248 [cal/(mol-K)] +O 12.8466706 11.47433157 11.47433157 +C 10.49836726 11.05623645 11.05623645 +C 11.97205772 10.91370211 10.91370211 +H 10.0807244 10.07158575 10.07158575 +H 9.99443304 11.39913841 11.39913841 +H 10.31233754 11.74735903 11.74735903 +H 12.23723494 10.23545708 10.23545708 +""", +) + + +entry( + index = 772, + label = "C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85732,0.061511,-8.04893e-05,5.76958e-08,-1.67481e-11,-8117.1,37.0207], Tmin=(298.15,'K'), Tmax=(821.623,'K')), NASAPolynomial(coeffs=[4.45923,0.0258909,-1.54593e-05,4.93024e-09,-6.92756e-13,-9319.39,3.16012], Tmin=(821.623,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.3595,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215424,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.595485699362914 [kcal/mol] +Sf298: 71.48896680020417 [cal/(mol-K)] +O 15.57523897 11.78466064 11.78466064 +C 12.05713033 12.01769879 12.01769879 +C 13.17680519 11.09373464 11.09373464 +C 10.76767393 11.6439053 11.6439053 +C 14.44739017 11.46560712 11.46560712 +H 12.30800141 13.07104038 13.07104038 +H 13.00470675 10.02339851 10.02339851 +H 9.97815364 12.37709721 12.37709721 +H 10.47603305 10.60209831 10.60209831 +""", +) + + +entry( + index = 773, + label = "CCC(=O)OCOC", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.92135,0.102425,-0.000105026,6.29697e-08,-1.61535e-11,-74692.2,54.1027], Tmin=(298.15,'K'), Tmax=(885.151,'K')), NASAPolynomial(coeffs=[3.13196,0.0615132,-3.56954e-05,1.07522e-08,-1.40535e-12,-76294.9,11.5302], Tmin=(885.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-623.576,'kJ/mol'), Cp0=(0.000344723,'J/(mol*K)'), CpInf=(0.00448055,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -144.50713681114303 [kcal/mol] +Sf298: 92.9043135170424 [cal/(mol-K)] +O 12.02835986 11.61417899 11.61417899 +O 14.09087628 11.88348885 11.88348885 +O 14.72451666 9.7663178 9.7663178 +C 16.30534879 11.59786373 11.59786373 +C 17.49383594 10.89830408 10.89830408 +C 12.75886073 11.44270387 11.44270387 +C 10.68564702 11.14189219 11.14189219 +C 14.98203067 10.9439191 10.9439191 +H 16.26596231 12.65433202 12.65433202 +H 16.40534217 11.53267971 11.53267971 +H 18.42862172 11.36708154 11.36708154 +H 17.42417013 10.96857827 10.96857827 +H 17.52740322 9.84315602 9.84315602 +H 12.75610855 10.39385292 10.39385292 +H 12.37888278 12.09952013 12.09952013 +H 10.65767224 10.07345326 10.07345326 +H 10.12740237 11.70071737 11.70071737 +H 10.21973966 11.29919573 11.29919573 +""", +) + + +entry( + index = 774, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.39054,0.0133545,-1.64276e-06,-5.38723e-09,2.65151e-12,-18000.2,1.96441], Tmin=(298.15,'K'), Tmax=(815.521,'K')), NASAPolynomial(coeffs=[0.685481,0.0176342,-1.10254e-05,3.51796e-09,-4.57038e-13,-17912.5,5.05466], Tmin=(815.521,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.295,'kJ/mol'), Cp0=(8.31455,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.815649707107625 [kcal/mol] +Sf298: 27.3257906012858 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00368634 1.6466648 12.57830428 +Pt 2.82989966 1.64516113 12.58026129 +Pt 5.66005441 1.63905895 12.59264472 +Pt 1.41324351 4.09087764 12.58023581 +Pt 4.26216757 4.1031133 12.63723779 +Pt 7.05688755 4.10426023 12.63732792 +Pt 2.82792134 6.54124489 12.58749327 +Pt 5.65992151 6.53971736 12.60862473 +Pt 8.49122701 6.54167905 12.58816676 +Pt -0.01582394 0.02585407 14.88884609 +Pt 2.83446636 0.02636975 14.8935655 +Pt 5.65609464 0.00681455 14.91360613 +Pt 1.40912231 2.45995591 14.91778646 +Pt 4.23212924 2.44268698 14.91470569 +Pt 7.08308296 2.44176456 14.91338404 +Pt 2.80203367 4.90939128 14.9091272 +Pt 5.65545804 4.88727164 15.0374773 +Pt 8.50780198 4.91034366 14.90858437 +O 5.61049766 5.24399925 17.01449702 +C 5.76494122 4.17012678 17.92246718 +H 6.75343938 3.69778184 17.84392929 +H 5.66346625 4.60985539 18.92304075 +H 4.99152151 3.40046876 17.79739137 + + The two lowest frequencies, 0.0 and 77.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 775, + label = "CCCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.28947,0.0983021,-8.9118e-05,4.76588e-08,-1.11268e-11,-35115.9,55.3619], Tmin=(298.15,'K'), Tmax=(944.275,'K')), NASAPolynomial(coeffs=[1.46692,0.0654469,-3.69288e-05,1.08142e-08,-1.37247e-12,-36580.8,18.3863], Tmin=(944.275,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-295.006,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00473914,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.21924504019066 [kcal/mol] +Sf298: 89.95238420255924 [cal/(mol-K)] +O 14.3247124 9.9112716 9.9112716 +C 11.86721806 11.95350374 11.95350374 +C 13.02936193 11.69852329 11.69852329 +C 15.31635196 12.08063669 12.08063669 +C 10.64517172 12.56516969 12.56516969 +C 16.28751333 12.40055964 12.40055964 +C 14.23339513 11.1137653 11.1137653 +H 11.59669316 11.00347318 11.00347318 +H 12.20565524 12.61805545 12.61805545 +H 13.29817191 12.63858939 12.63858939 +H 12.70780454 10.98460956 10.98460956 +H 14.85993447 13.0087763 13.0087763 +H 15.85986785 11.61462138 11.61462138 +H 9.83564898 12.73340214 12.73340214 +H 10.89135648 13.5257431 13.5257431 +H 10.26726999 11.90535032 11.90535032 +H 17.08835894 13.05382026 13.05382026 +H 16.73675773 11.48311403 11.48311403 +H 15.77937245 12.90430903 12.90430903 +""", +) + + +entry( + index = 776, + label = "CC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21908,0.0721708,-9.69574e-05,7.04346e-08,-2.0632e-11,-72407.7,39.5591], Tmin=(298.15,'K'), Tmax=(815.744,'K')), NASAPolynomial(coeffs=[5.55263,0.0291583,-1.78649e-05,5.79567e-09,-8.21981e-13,-73838.8,-0.972907], Tmin=(815.744,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-602.932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -140.87022925828128 [kcal/mol] +Sf298: 77.50518284255342 [cal/(mol-K)] +O 14.48564851 11.52961125 11.52961125 +O 12.17572466 11.54822056 11.54822056 +O 13.40845698 10.40168811 10.40168811 +C 10.81295216 10.9730741 10.9730741 +C 12.10045772 11.22509114 11.22509114 +C 13.39376839 10.99899452 10.99899452 +H 10.74908991 11.62652215 11.62652215 +H 10.79709819 9.9493729 9.9493729 +H 9.97370009 11.14729157 11.14729157 +H 15.24728202 11.34196313 11.34196313 +""", +) + + +entry( + index = 777, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.665425,0.0251276,-2.01666e-05,9.12628e-09,-1.82792e-12,-32876.6,4.7369], Tmin=(298.15,'K'), Tmax=(950.951,'K')), NASAPolynomial(coeffs=[1.68181,0.0208523,-1.34228e-05,4.39846e-09,-5.84981e-13,-33069.9,-0.115422], Tmin=(950.951,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-273.143,'kJ/mol'), Cp0=(8.31453,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.04076752457408 [kcal/mol] +Sf298: 30.20030983838504 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00508215 1.63359796 12.58390957 +Pt 2.83780273 1.63347892 12.58489321 +Pt 5.665994 1.63515554 12.59057623 +Pt 1.42013889 4.08508665 12.58118725 +Pt 4.27105257 4.09494497 12.62860462 +Pt 7.06293693 4.09599399 12.62456181 +Pt 2.83712557 6.53806851 12.58923918 +Pt 5.66812646 6.51552254 12.62992929 +Pt 8.49673966 6.53683775 12.59161799 +Pt 0.00865749 0.00471427 14.90858648 +Pt 2.84053665 0.0094637 14.9113458 +Pt 5.67199486 -0.00195145 14.91080966 +Pt 1.42498064 2.44962528 14.91230741 +Pt 4.25192938 2.44770848 14.91586491 +Pt 7.09075875 2.43994878 14.90362222 +Pt 2.83542074 4.89907885 14.89807405 +Pt 5.67330481 4.90718342 15.17964191 +Pt 8.50920223 4.8992239 14.90183829 +O 6.94673508 4.75712135 17.6950825 +C 4.58976355 5.1057052 18.01123588 +C 5.85830873 4.90488728 17.20053273 +H 3.85130728 4.35064925 17.73598015 +H 4.83471905 5.03958191 19.0725866 +H 4.16719504 6.08479032 17.77571166 + + The two lowest frequencies, 59.9 and 95.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 778, + label = "CN=NN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.26384,0.0602418,-9.77436e-05,8.54783e-08,-2.9522e-11,24700.8,31.7144], Tmin=(298.15,'K'), Tmax=(712.889,'K')), NASAPolynomial(coeffs=[6.31402,0.0177242,-8.28495e-06,1.82298e-09,-1.86263e-13,23620.4,-2.28009], Tmin=(712.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.804,'kJ/mol'), Cp0=(0.000345279,'J/(mol*K)'), CpInf=(0.00189638,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.24664225612112 [kcal/mol] +Sf298: 77.14738210806908 [cal/(mol-K)] +O 15.10923997 11.0358476 11.0358476 +N 11.87611743 10.16082271 10.16082271 +N 12.69073973 11.06154733 11.06154733 +N 14.25598425 10.23754637 10.23754637 +C 10.46120014 10.59470648 10.59470648 +H 10.35525263 11.68112162 11.68112162 +H 9.93320292 10.13912629 10.13912629 +H 10.05765649 10.16869219 10.16869219 +""", +) + + +entry( + index = 779, + label = "1Nu0p1c0{2,T}{4,vdW}2Cu0p0c0{1,T}{3,S}3Hu0p0c0{2,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.501634,0.0292401,-5.75262e-05,5.57419e-08,-2.07377e-11,6171.04,-4.66858], Tmin=(298.15,'K'), Tmax=(665.628,'K')), NASAPolynomial(coeffs=[4.55084,0.00490775,-2.69469e-06,8.2654e-10,-1.12966e-13,5631.97,-22.5557], Tmin=(665.628,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(52.3728,'kJ/mol'), Cp0=(1.24653e-09,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.330824054412558 [kcal/mol] +Sf298: 9.537349654634287 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00256609 1.63603043 12.58115181 +Pt 2.82869794 1.63611445 12.58121011 +Pt 5.66248146 1.63391953 12.59304248 +Pt 1.41569792 4.08353839 12.58120555 +Pt 4.26364299 4.09621342 12.63138661 +Pt 7.06127023 4.09618816 12.63136 +Pt 2.83069119 6.5388546 12.59298578 +Pt 5.66244847 6.51917661 12.63132331 +Pt 8.49435699 6.538906 12.5930809 +Pt -0.01432293 0.02516169 14.90779599 +Pt 2.845554 0.02521082 14.90782912 +Pt 5.66251411 -2.155e-05 14.92359212 +Pt 1.41565596 2.45184911 14.92471549 +Pt 4.23221614 2.42689749 14.90781302 +Pt 7.09276881 2.42688656 14.90778372 +Pt 2.80230689 4.90360695 14.90783096 +Pt 5.6624768 4.90386463 15.04779596 +Pt 8.52273718 4.90362424 14.90783071 +N 5.66255353 4.90391624 17.05799696 +C 5.66244022 4.90355449 18.21356188 +H 5.66218124 4.90264293 19.27932498 +""", +) + + +entry( + index = 780, + label = "NCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75769,0.0624142,-6.27329e-05,3.74341e-08,-9.53003e-12,-537.121,41.4356], Tmin=(298.15,'K'), Tmax=(898.651,'K')), NASAPolynomial(coeffs=[1.94547,0.0370262,-2.0352e-05,5.99066e-09,-7.81764e-13,-1562.05,14.5311], Tmin=(898.651,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.15621,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293003,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2526271353970155 [kcal/mol] +Sf298: 71.84353878422196 [cal/(mol-K)] +N 10.71509773 11.93351968 11.93351968 +N 13.59578303 11.97765762 11.97765762 +C 11.54638462 10.7179557 10.7179557 +C 12.97223343 11.07263245 11.07263245 +H 11.10886805 10.07103871 10.07103871 +H 11.58490125 10.14778007 10.14778007 +H 12.94931873 11.49318446 11.49318446 +H 13.56393896 10.15305175 10.15305175 +H 10.92342168 12.4180922 12.4180922 +H 9.73268765 11.68430208 11.68430208 +H 13.27836386 12.92909294 12.92909294 +H 14.60259617 11.99283939 11.99283939 +""", +) + + +entry( + index = 781, + label = "CC(C=N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.11658,0.0693242,-7.39301e-05,4.50596e-08,-1.15217e-11,-20706.1,42.7187], Tmin=(298.15,'K'), Tmax=(898.734,'K')), NASAPolynomial(coeffs=[2.76937,0.0386726,-2.27647e-05,7.10048e-09,-9.61153e-13,-21943.7,10.2342], Tmin=(898.734,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.98,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.59839045630971 [kcal/mol] +Sf298: 73.56026447201003 [cal/(mol-K)] +O 13.01754761 12.73055784 12.73055784 +N 10.96135941 12.02757751 12.02757751 +C 13.01221431 11.38873646 11.38873646 +C 14.32472527 11.07792948 11.07792948 +C 11.81663588 11.1072539 11.1072539 +H 12.93549656 10.70744907 10.70744907 +H 15.16348057 11.288424 11.288424 +H 14.4224384 11.7041915 11.7041915 +H 14.36938239 10.02676119 10.02676119 +H 11.7514076 10.0932747 10.0932747 +H 12.19094207 13.13216122 13.13216122 +H 10.19801622 11.72358252 11.72358252 +""", +) + + +entry( + index = 782, + label = "NCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96197,0.0653657,-8.49744e-05,6.16892e-08,-1.8205e-11,-11009.7,38.2794], Tmin=(298.15,'K'), Tmax=(810.402,'K')), NASAPolynomial(coeffs=[4.60875,0.0279991,-1.58136e-05,4.79681e-09,-6.54856e-13,-12236.8,3.34631], Tmin=(810.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-92.4016,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.129908843416846 [kcal/mol] +Sf298: 74.7566377534342 [cal/(mol-K)] +O 14.59462504 10.03358946 10.03358946 +N 10.6959284 10.46974485 10.46974485 +C 11.51276011 11.5556831 11.5556831 +C 12.80168857 11.7605683 11.7605683 +C 13.75230977 10.84934943 10.84934943 +H 11.72426482 11.2778465 11.2778465 +H 11.00791865 12.53095377 12.53095377 +H 12.96391772 12.65416996 12.65416996 +H 10.43067515 10.70432185 10.70432185 +H 9.83550682 10.36349464 10.36349464 +""", +) + + +entry( + index = 783, + label = "C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56568,0.0578415,-8.06319e-05,5.98203e-08,-1.76764e-11,-11350.1,35.1268], Tmin=(298.15,'K'), Tmax=(815.745,'K')), NASAPolynomial(coeffs=[4.99624,0.0207615,-1.24485e-05,4.09729e-09,-5.99002e-13,-12583.8,0.184986], Tmin=(815.745,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.07,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.166223722524283 [kcal/mol] +Sf298: 68.87520559102256 [cal/(mol-K)] +O 12.97206536 11.46005986 11.46005986 +O 14.21821658 12.0284533 12.0284533 +C 11.91371078 11.79339137 11.79339137 +C 10.86465691 10.97571188 10.97571188 +H 11.98593061 12.77298393 12.77298393 +H 10.86239483 10.00311711 10.00311711 +H 9.97222768 11.30766515 11.30766515 +H 14.60569554 11.21116915 11.21116915 +""", +) + + +entry( + index = 784, + label = "CC=CN=C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81002,0.0666635,-6.94583e-05,4.24747e-08,-1.1069e-11,10434.4,42.3365], Tmin=(298.15,'K'), Tmax=(877.651,'K')), NASAPolynomial(coeffs=[2.23954,0.0390932,-2.234e-05,6.6853e-09,-8.74814e-13,9372.43,13.9401], Tmin=(877.651,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(85.1403,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.29960046499837 [kcal/mol] +Sf298: 75.04675273106659 [cal/(mol-K)] +N 11.99819151 11.9908714 11.9908714 +C 14.64268762 12.18639778 12.18639778 +C 13.58493392 11.15884142 11.15884142 +C 12.39613412 11.07855368 11.07855368 +C 10.83632786 11.85173005 11.85173005 +H 14.34857357 12.88376762 12.88376762 +H 14.84944336 12.74951923 12.74951923 +H 15.58462057 11.70762654 11.70762654 +H 13.79387069 10.4025887 10.4025887 +H 11.70118898 10.27603867 10.27603867 +H 10.50665719 12.55147792 12.55147792 +H 10.13987624 11.05317397 11.05317397 +""", +) + + +entry( + index = 785, + label = "CCCCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.14276,0.0817847,-7.38932e-05,3.96746e-08,-9.35726e-12,-30265.6,49.9539], Tmin=(298.15,'K'), Tmax=(932.757,'K')), NASAPolynomial(coeffs=[1.07928,0.0550975,-3.0969e-05,8.99001e-09,-1.13164e-12,-31426.2,20.3704], Tmin=(932.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.083,'kJ/mol'), Cp0=(0.000344728,'J/(mol*K)'), CpInf=(0.00396374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.12181397314554 [kcal/mol] +Sf298: 83.61665689464438 [cal/(mol-K)] +O 14.71081861 12.23821284 12.23821284 +C 12.76427357 10.82381127 10.82381127 +C 11.87826681 12.06838981 12.06838981 +C 14.2225644 11.0589354 11.0589354 +C 10.42348255 11.81214585 11.81214585 +C 15.05851906 11.87700803 11.87700803 +H 11.91059144 12.40580759 12.40580759 +H 12.29016965 12.8792812 12.8792812 +H 12.73071983 10.47034366 10.47034366 +H 12.35934834 10.01691065 10.01691065 +H 14.29735828 11.53245659 11.53245659 +H 14.7612403 10.10543547 10.10543547 +H 10.35895703 11.48945283 11.48945283 +H 9.81893698 12.71540503 12.71540503 +H 9.97086013 11.03202544 11.03202544 +H 16.07920741 12.11856657 12.11856657 +""", +) + + +entry( + index = 786, + label = "[O-]N=[NH2+]", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.03292,0.0381583,-6.23863e-05,5.26449e-08,-1.7316e-11,1601.14,27.7748], Tmin=(298.15,'K'), Tmax=(749.224,'K')), NASAPolynomial(coeffs=[4.36754,0.00932549,-4.66e-06,1.27851e-09,-1.75778e-13,791.927,3.28001], Tmin=(749.224,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.4186,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.033527789285404 [kcal/mol] +Sf298: 61.4473969457499 [cal/(mol-K)] +O 12.94336983 10.94970325 10.94970325 +N 10.80657571 10.65816201 10.65816201 +N 12.03622113 10.12237842 10.12237842 +H 10.03133191 10.01778445 10.01778445 +H 10.68813741 11.66769305 11.66769305 +""", +) + + +entry( + index = 787, + label = "CCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.97378,0.0903573,-7.91568e-05,4.08286e-08,-9.21375e-12,-33909.9,53.8404], Tmin=(298.15,'K'), Tmax=(970.117,'K')), NASAPolynomial(coeffs=[1.07519,0.0612884,-3.42036e-05,9.93197e-09,-1.25044e-12,-35277.4,20.0482], Tmin=(970.117,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-284.923,'kJ/mol'), Cp0=(0.000344776,'J/(mol*K)'), CpInf=(0.00448051,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.1870706286642 [kcal/mol] +Sf298: 86.56470440315577 [cal/(mol-K)] +O 9.97451502 11.1198628 11.1198628 +C 12.94513734 12.08858832 12.08858832 +C 12.36200634 10.90975776 10.90975776 +C 14.4024901 11.9030705 11.9030705 +C 10.90555879 11.10842726 11.10842726 +C 15.41200838 11.81040191 11.81040191 +H 14.67419667 12.74545743 12.74545743 +H 14.47470828 11.0050849 11.0050849 +H 12.87182604 13.0005028 13.0005028 +H 12.33480172 12.26143462 12.26143462 +H 12.43220907 9.99155285 9.99155285 +H 12.94556368 10.74489283 10.74489283 +H 10.58504607 10.27231258 10.27231258 +H 10.80494221 12.02826995 12.02826995 +H 16.43449776 11.77468981 11.77468981 +H 15.2575695 10.91657942 10.91657942 +H 15.33342961 12.68003618 12.68003618 +H 10.10995963 11.92867896 11.92867896 +""", +) + + +entry( + index = 788, + label = "OCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33702,0.0829532,-0.000103977,7.0763e-08,-1.95328e-11,-65258,45.2148], Tmin=(298.15,'K'), Tmax=(855.99,'K')), NASAPolynomial(coeffs=[5.56545,0.0366833,-2.2902e-05,7.62499e-09,-1.09428e-12,-66953.4,-1.01993], Tmin=(855.99,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-544.195,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00293052,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.4936977849299 [kcal/mol] +Sf298: 81.86363382632133 [cal/(mol-K)] +O 12.9250313 11.1266594 11.1266594 +O 11.87090828 11.47275863 11.47275863 +O 14.68023046 12.29877173 12.29877173 +O 10.14853764 11.79252857 11.79252857 +C 14.13519658 11.04785795 11.04785795 +C 10.6306711 11.03456632 11.03456632 +H 13.98995495 10.40566731 10.40566731 +H 14.82560922 10.59548276 10.59548276 +H 10.69694555 10.00565898 10.00565898 +H 9.98679017 11.10652375 11.10652375 +H 14.1629541 12.65552666 12.65552666 +H 10.07814134 12.71623338 12.71623338 +""", +) + + +entry( + index = 789, + label = "COC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77996,0.0504018,-5.4919e-05,3.48846e-08,-9.34821e-12,-18645.2,37.0808], Tmin=(298.15,'K'), Tmax=(863.056,'K')), NASAPolynomial(coeffs=[2.05321,0.0280007,-1.59839e-05,4.80803e-09,-6.35602e-13,-19479.4,14.4756], Tmin=(863.056,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.15,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215401,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.08553805380854 [kcal/mol] +Sf298: 67.79089000456982 [cal/(mol-K)] +O 12.03763742 10.27958156 10.27958156 +N 13.30687643 11.79337028 11.79337028 +C 10.85153145 11.0203659 11.0203659 +C 13.2117876 10.76125201 10.76125201 +H 10.90511688 12.04040323 12.04040323 +H 10.7573209 11.05044327 11.05044327 +H 10.0240982 10.47657462 10.47657462 +H 14.02575924 10.1298148 10.1298148 +H 14.28083263 11.97853764 11.97853764 +""", +) + + +entry( + index = 790, + label = "CC(O)=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37917,0.0733786,-9.62857e-05,6.9843e-08,-2.04943e-11,-40989.1,39.2965], Tmin=(298.15,'K'), Tmax=(816.316,'K')), NASAPolynomial(coeffs=[5.38697,0.0304207,-1.73436e-05,5.36794e-09,-7.47062e-13,-42420.2,-1.21526], Tmin=(816.316,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.814,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267125,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.41370862457525 [kcal/mol] +Sf298: 75.93580751957201 [cal/(mol-K)] +O 11.31142429 12.83305132 12.83305132 +O 13.71295824 10.31223899 10.31223899 +C 10.71793021 10.95014092 10.95014092 +C 11.76739562 11.71958482 11.71958482 +C 13.06688256 11.41828691 11.41828691 +H 11.12057387 10.08924517 10.08924517 +H 9.94530831 10.58575713 10.58575713 +H 10.22231723 11.58440114 11.58440114 +H 13.74428388 12.05271137 12.05271137 +H 10.70947378 13.34243628 13.34243628 +H 13.08075479 9.75402626 9.75402626 +""", +) + + +entry( + index = 791, + label = "[O-]N=[NH+]C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21954,0.0876369,-0.000109869,7.65769e-08,-2.1853e-11,-23043.7,45.1577], Tmin=(298.15,'K'), Tmax=(828.671,'K')), NASAPolynomial(coeffs=[5.58907,0.0402916,-2.41697e-05,7.63311e-09,-1.05387e-12,-24669.4,-0.320042], Tmin=(828.671,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-192.978,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00318843,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.2049670296972 [kcal/mol] +Sf298: 85.42683421333723 [cal/(mol-K)] +O 13.17543432 12.15923766 12.15923766 +O 15.88756508 12.22402612 12.22402612 +N 14.14820902 11.44140172 11.44140172 +N 15.53634068 11.71538242 11.71538242 +C 11.74908944 11.0598427 11.0598427 +C 10.57375535 11.28780507 11.28780507 +C 13.05977573 11.62164909 11.62164909 +H 11.56114287 11.51945009 11.51945009 +H 11.89536503 9.98999172 9.98999172 +H 9.66196811 10.85571397 10.85571397 +H 10.76496924 10.82905806 10.82905806 +H 10.40954875 12.3526574 12.3526574 +H 13.97467608 11.00174236 11.00174236 +""", +) + + +entry( + index = 792, + label = "CCOC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.64673,0.0936352,-9.26928e-05,5.37366e-08,-1.33772e-11,-59295.9,51.5497], Tmin=(298.15,'K'), Tmax=(905.897,'K')), NASAPolynomial(coeffs=[2.4882,0.0577157,-3.32171e-05,9.96766e-09,-1.29842e-12,-60769.8,13.1073], Tmin=(905.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-495.567,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422229,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.34196029157745 [kcal/mol] +Sf298: 86.67194073734477 [cal/(mol-K)] +O 13.73849403 12.17235495 12.17235495 +O 13.96078088 10.5185246 10.5185246 +C 11.80226333 10.86105899 10.86105899 +C 15.16268514 12.49203536 12.49203536 +C 10.91799872 12.07992154 12.07992154 +C 15.98620306 11.65339846 11.65339846 +C 13.27191151 11.14577512 11.14577512 +H 11.76442752 10.16504836 10.16504836 +H 11.44623589 10.30786415 10.30786415 +H 15.2147007 13.55335722 13.55335722 +H 15.47053313 12.33733226 12.33733226 +H 17.03605276 11.95162731 11.95162731 +H 15.91620749 10.59478434 10.59478434 +H 15.64705444 11.79976362 11.79976362 +H 10.95988084 12.79337804 12.79337804 +H 11.22826224 12.5971824 12.5971824 +H 9.8786556 11.76764623 11.76764623 +""", +) + + +entry( + index = 793, + label = "CN=NCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21548,0.0675406,-8.21133e-05,5.73851e-08,-1.6604e-11,-3520.74,40.2764], Tmin=(298.15,'K'), Tmax=(817.149,'K')), NASAPolynomial(coeffs=[3.86359,0.032887,-1.84997e-05,5.48483e-09,-7.25095e-13,-4677.64,7.55372], Tmin=(817.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.312,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267114,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.171193806508131 [kcal/mol] +Sf298: 77.32636283914633 [cal/(mol-K)] +O 14.53581323 10.15492619 10.15492619 +N 12.74383241 11.36299667 11.36299667 +N 12.01669132 10.56241744 10.56241744 +C 14.1817613 11.20185366 11.20185366 +C 10.58766098 10.77669842 10.77669842 +H 14.60341913 11.0420512 11.0420512 +H 14.52830549 12.17963869 12.17963869 +H 10.18000292 9.84091444 9.84091444 +H 10.40698909 11.59947531 11.59947531 +H 10.10017367 10.9687353 10.9687353 +H 15.45689951 10.28582242 10.28582242 +""", +) + + +entry( + index = 794, + label = "C=CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.68418,0.0865141,-8.19318e-05,4.45643e-08,-1.03475e-11,-21734.6,51.0732], Tmin=(298.15,'K'), Tmax=(961.752,'K')), NASAPolynomial(coeffs=[2.09001,0.0541827,-3.15091e-05,9.61456e-09,-1.26316e-12,-23230.1,13.8699], Tmin=(961.752,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-183.521,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396343,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.19487890202598 [kcal/mol] +Sf298: 81.884558737681 [cal/(mol-K)] +O 16.0247993 12.40331177 12.40331177 +C 13.79059461 11.39688681 11.39688681 +C 12.53576109 10.81771038 10.81771038 +C 14.81238378 11.98035607 11.98035607 +C 11.6680352 11.85121171 11.85121171 +C 10.45003115 12.1967664 12.1967664 +H 13.47935378 12.17052568 12.17052568 +H 14.27989662 10.60431561 10.60431561 +H 11.94236097 10.27874768 10.27874768 +H 12.86038078 10.07750971 10.07750971 +H 14.38025833 12.81327169 12.81327169 +H 15.12635721 11.21609022 11.21609022 +H 12.08281728 12.35191663 12.35191663 +H 9.86652802 12.95679407 12.95679407 +H 9.99234613 11.72241856 11.72241856 +H 15.80770552 13.13162853 13.13162853 +""", +) + + +entry( + index = 795, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.34615,0.0334254,-4.6773e-05,3.54538e-08,-1.07754e-11,-50488.7,29.4353], Tmin=(298.15,'K'), Tmax=(793.378,'K')), NASAPolynomial(coeffs=[2.79975,0.0125243,-7.25885e-06,2.2527e-09,-3.14125e-13,-51146.6,10.393], Tmin=(793.378,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-420.077,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112014,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.87042788961382 [kcal/mol] +Sf298: 59.500151285688204 [cal/(mol-K)] +O 11.97556438 10.13571878 10.13571878 +O 10.60713569 11.934561 11.934561 +C 10.79154814 10.74173417 10.74173417 +H 10.03385842 9.97537355 9.97537355 +H 12.62982421 10.83656284 10.83656284 +""", +) + + +entry( + index = 796, + label = "O=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.14929,0.041474,-6.16088e-05,5.07038e-08,-1.67946e-11,-34510,29.5783], Tmin=(298.15,'K'), Tmax=(733.686,'K')), NASAPolynomial(coeffs=[3.64142,0.0153564,-8.21411e-06,2.18831e-09,-2.63847e-13,-35213,7.94928], Tmin=(733.686,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.868,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.49653685122412 [kcal/mol] +Sf298: 65.71407821662397 [cal/(mol-K)] +O 12.4919958 11.00522778 11.00522778 +O 10.25550282 9.92200621 9.92200621 +C 12.10571335 10.64722344 10.64722344 +C 10.64325097 10.27016955 10.27016955 +H 12.76625469 10.56683051 10.56683051 +H 9.98316786 10.34555567 10.34555567 +""", +) + + +entry( + index = 797, + label = "[O-]N=[NH+]CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10447,0.0701554,-9.2033e-05,6.62895e-08,-1.94248e-11,-15608.4,40.1845], Tmin=(298.15,'K'), Tmax=(811.605,'K')), NASAPolynomial(coeffs=[4.97186,0.0303521,-1.84705e-05,5.86528e-09,-8.1264e-13,-16919.4,2.90657], Tmin=(811.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.637,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.036975199076966 [kcal/mol] +Sf298: 79.21874908661405 [cal/(mol-K)] +O 10.67892623 12.96522237 12.96522237 +O 15.17096274 12.36361118 12.36361118 +N 13.13829011 11.6370732 11.6370732 +N 14.28982134 11.66551947 11.66551947 +C 11.99436787 10.96331213 10.96331213 +C 10.75014108 11.83242713 11.83242713 +H 12.25688599 10.62409039 10.62409039 +H 11.7275578 10.06148334 10.06148334 +H 13.04931636 12.2751886 12.2751886 +H 9.87584621 11.32507111 11.32507111 +""", +) + + +entry( + index = 798, + label = "NOCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87665,0.0646892,-8.3093e-05,6.01899e-08,-1.78378e-11,-22458.1,38.691], Tmin=(298.15,'K'), Tmax=(804.472,'K')), NASAPolynomial(coeffs=[4.32049,0.0289046,-1.63721e-05,4.89991e-09,-6.56198e-13,-23616.1,5.53468], Tmin=(804.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.537,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241322,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.86195960267627 [kcal/mol] +Sf298: 76.28122530247322 [cal/(mol-K)] +O 11.77758858 11.7264139 11.7264139 +O 14.94431722 10.7668771 10.7668771 +N 11.00198565 10.67482428 10.67482428 +C 12.9565294 11.96215551 11.96215551 +C 13.94254293 10.80023167 10.80023167 +H 13.43287543 12.82844596 12.82844596 +H 12.72578801 12.22106416 12.22106416 +H 13.69159351 9.98762985 9.98762985 +H 10.68954055 10.10062488 10.10062488 +H 10.16572988 11.16956048 11.16956048 +""", +) + + +entry( + index = 799, + label = "CC(C)C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.28242,0.0949362,-7.80849e-05,3.85344e-08,-8.50564e-12,-17484.2,53.0922], Tmin=(298.15,'K'), Tmax=(973.647,'K')), NASAPolynomial(coeffs=[0.241613,0.068134,-3.67939e-05,1.02623e-08,-1.24639e-12,-18754.6,21.7917], Tmin=(973.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.516,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00499779,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.314033132595384 [kcal/mol] +Sf298: 84.35234501512532 [cal/(mol-K)] +C 13.43784779 11.74975389 11.74975389 +C 11.94076005 11.67634212 11.67634212 +C 13.97107504 13.17911374 13.17911374 +C 14.34622495 10.96921419 10.96921419 +C 11.62622129 12.37404538 12.37404538 +C 11.00683227 12.19297655 12.19297655 +H 13.5008648 11.24724182 11.24724182 +H 11.7209843 10.60751299 10.60751299 +H 14.99912892 13.1527019 13.1527019 +H 13.37861125 13.75009567 13.75009567 +H 13.98162916 13.7310905 13.7310905 +H 15.35990343 10.89354989 10.89354989 +H 13.97534425 9.95374109 9.95374109 +H 14.41990624 11.46106829 11.46106829 +H 11.80719805 13.45067725 13.45067725 +H 12.22426079 11.97715317 11.97715317 +H 10.57388492 12.23469982 12.23469982 +H 9.96375223 11.97711382 11.97711382 +H 11.09300661 13.27478491 13.27478491 +H 11.22888384 11.72180203 11.72180203 +""", +) + + +entry( + index = 800, + label = "O=NC#N", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.199164,0.0388058,-7.82352e-05,7.61104e-08,-2.82371e-11,26506.4,22.9082], Tmin=(298.15,'K'), Tmax=(673.113,'K')), NASAPolynomial(coeffs=[6.00304,0.00431614,-1.37713e-06,-1.13175e-11,3.50777e-14,25725.1,-2.79481], Tmin=(673.113,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(221.461,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861837,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 55.11607068844818 [kcal/mol] +Sf298: 65.07870244887378 [cal/(mol-K)] +O 10.01591562 10.04768853 10.04768853 +N 10.91059533 10.87459512 10.87459512 +N 13.40352794 10.28505199 10.28505199 +C 12.2377084 10.37706188 10.37706188 +""", +) + + +entry( + index = 801, + label = "C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90028,0.073156,-9.3413e-05,6.32549e-08,-1.72455e-11,-66374,42.3865], Tmin=(298.15,'K'), Tmax=(866.509,'K')), NASAPolynomial(coeffs=[5.23438,0.0309877,-2.04152e-05,7.0917e-09,-1.04141e-12,-67957,-0.373986], Tmin=(866.509,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-553.35,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -129.1593355984324 [kcal/mol] +Sf298: 76.19547234393161 [cal/(mol-K)] +O 13.04903838 10.31125926 10.31125926 +O 15.2061963 10.41184743 10.41184743 +O 13.96235552 12.0764294 12.0764294 +C 11.69729751 10.64132383 10.64132383 +C 14.04686883 11.05185522 11.05185522 +C 11.1297773 11.67534533 11.67534533 +H 11.131162 9.86632299 9.86632299 +H 10.04899694 11.71673319 11.71673319 +H 11.67401777 12.45236627 12.45236627 +H 15.91559315 10.93988646 10.93988646 +""", +) + + +entry( + index = 802, + label = "C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2015,0.0713839,-9.2796e-05,6.77449e-08,-2.0119e-11,-6373.23,38.8895], Tmin=(298.15,'K'), Tmax=(806.234,'K')), NASAPolynomial(coeffs=[5.01422,0.0306278,-1.69779e-05,5.05909e-09,-6.83475e-13,-7698.14,1.02195], Tmin=(806.234,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.9025,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.64222462242407 [kcal/mol] +Sf298: 76.22976741866833 [cal/(mol-K)] +O 11.23373256 12.55659564 12.55659564 +C 10.602509 10.89451832 10.89451832 +C 11.6706916 11.61018532 11.61018532 +C 14.2243321 11.10759728 11.10759728 +C 12.95556202 11.38437692 11.38437692 +H 9.9850589 11.60919848 11.60919848 +H 11.04368315 10.19771087 10.19771087 +H 9.94514025 10.33310658 10.33310658 +H 14.85860495 11.63496053 11.63496053 +H 14.70944602 10.34016603 10.34016603 +H 10.27031738 12.60785163 12.60785163 +""", +) + + +entry( + index = 803, + label = "CN=NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20079,0.0685979,-8.59483e-05,6.13479e-08,-1.79682e-11,32433.3,39.1471], Tmin=(298.15,'K'), Tmax=(812.963,'K')), NASAPolynomial(coeffs=[4.34768,0.0314578,-1.74217e-05,5.15362e-09,-6.87703e-13,31206,4.29306], Tmin=(812.963,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(268.674,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267168,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 67.3259278739948 [kcal/mol] +Sf298: 75.6003567681698 [cal/(mol-K)] +N 11.85950618 11.29042501 11.29042501 +N 10.6001323 11.71120616 11.71120616 +N 13.98817086 11.17077403 11.17077403 +N 12.95975447 11.89001681 11.89001681 +C 15.17299595 11.85268712 11.85268712 +H 14.94037797 12.83655082 12.83655082 +H 15.89988171 11.95601332 11.95601332 +H 15.62416725 11.21475061 11.21475061 +H 11.93495615 10.2754204 10.2754204 +H 10.65172416 11.88261 11.88261 +H 10.3685981 12.59047737 12.59047737 +""", +) + + +entry( + index = 804, + label = "C=C=C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.23533,0.0672799,-8.18368e-05,5.72313e-08,-1.65419e-11,24806.7,38.4514], Tmin=(298.15,'K'), Tmax=(819.255,'K')), NASAPolynomial(coeffs=[3.89852,0.0324501,-1.80676e-05,5.34095e-09,-7.07759e-13,23637.8,5.45668], Tmin=(819.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.193,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.09085416033667 [kcal/mol] +Sf298: 73.3425708195335 [cal/(mol-K)] +C 10.80714076 12.06365065 12.06365065 +C 11.9210049 11.05964042 11.05964042 +C 15.72160069 11.96793662 11.96793662 +C 13.20594163 11.3652567 11.3652567 +C 14.43640658 11.66493461 11.66493461 +H 11.19248419 13.07418092 13.07418092 +H 10.19128245 12.04216474 12.04216474 +H 10.14496954 11.8257082 11.8257082 +H 11.63284494 10.01523362 10.01523362 +H 16.48445196 11.20534204 11.20534204 +H 16.06058804 12.99565581 12.99565581 +""", +) + + +entry( + index = 805, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33765,0.037095,-5.26127e-05,3.80849e-08,-1.10058e-11,-24029.6,3.83916], Tmin=(298.15,'K'), Tmax=(815.23,'K')), NASAPolynomial(coeffs=[3.23664,0.0146518,-1.13196e-05,4.31819e-09,-6.51316e-13,-24775.4,-17.2949], Tmin=(815.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.985,'kJ/mol'), Cp0=(0.00144134,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.05410156988415 [kcal/mol] +Sf298: 10.434560650812008 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00500367 1.64703518 12.62114809 +Pt 2.81850886 1.64197581 12.59704366 +Pt 5.67884886 1.64854568 12.63037221 +Pt 1.4023648 4.08468204 12.62113237 +Pt 4.2344506 4.08743314 12.58697584 +Pt 7.07436058 4.08872688 12.61474997 +Pt 2.8222088 6.54372845 12.58938152 +Pt 5.65550066 6.54880265 12.58697519 +Pt 8.48989332 6.51740127 12.63035996 +Pt -0.03744694 0.00721113 14.91203572 +Pt 2.80480612 0.01985426 14.92486639 +Pt 5.6328327 0.01709782 14.92323514 +Pt 1.45321517 2.430222 15.02392251 +Pt 4.21645651 2.46490581 14.92484739 +Pt 7.01993709 2.47871959 15.04666474 +Pt 2.80628424 4.93268857 14.91202657 +Pt 5.58967447 4.94590319 14.89201818 +Pt 8.44145085 4.94086769 15.04662842 +O 9.72270809 2.55973036 17.91793032 +C 7.97574566 3.56829159 16.51983249 +C 9.20432063 2.85902105 16.87765202 +H 7.35520574 3.92658644 17.34460308 +""", +) + + +entry( + index = 806, + label = "O=C(O)OOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2931,0.087485,-0.000118829,8.4033e-08,-2.36913e-11,-92466.1,44.7084], Tmin=(298.15,'K'), Tmax=(845.837,'K')), NASAPolynomial(coeffs=[7.22591,0.0330048,-2.22029e-05,7.86606e-09,-1.1764e-12,-94414.5,-8.93418], Tmin=(845.837,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-770.236,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267119,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -180.34817577361315 [kcal/mol] +Sf298: 82.9442196224384 [cal/(mol-K)] +O 12.00919371 11.27447769 11.27447769 +O 13.0392933 11.93211386 11.93211386 +O 10.12938718 11.95829749 11.95829749 +O 15.03203292 11.78633916 11.78633916 +O 14.12797455 9.87976458 9.87976458 +C 10.93442585 10.89326024 10.89326024 +C 14.0759475 11.04917201 11.04917201 +H 11.33486874 10.3107104 10.3107104 +H 10.33222052 10.27012004 10.27012004 +H 10.57411562 12.4217701 12.4217701 +H 15.76303968 11.17743888 11.17743888 +""", +) + + +entry( + index = 807, + label = "ONC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.36046,0.064481,-9.80562e-05,7.71052e-08,-2.38338e-11,-13126.9,35.0711], Tmin=(298.15,'K'), Tmax=(787.874,'K')), NASAPolynomial(coeffs=[6.60804,0.0189474,-1.13652e-05,3.74945e-09,-5.56854e-13,-14540.1,-6.05835], Tmin=(787.874,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.481,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.233240458029815 [kcal/mol] +Sf298: 73.76096950095197 [cal/(mol-K)] +O 14.05025338 10.99024217 10.99024217 +O 9.81362661 10.29521205 10.29521205 +N 13.01395767 11.25014106 11.25014106 +C 11.83638922 11.75474127 11.75474127 +C 10.76673261 10.96996619 10.96996619 +H 13.45878034 11.99928338 11.99928338 +H 11.7867038 12.68709309 12.68709309 +H 14.18171205 10.03514931 10.03514931 +""", +) + + +entry( + index = 808, + label = "[O-]N=[NH+]C=N", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6377,0.0588678,-8.03332e-05,5.84433e-08,-1.70558e-11,11207.3,36.9489], Tmin=(298.15,'K'), Tmax=(819.699,'K')), NASAPolynomial(coeffs=[4.75285,0.0228063,-1.43485e-05,4.78228e-09,-6.91128e-13,9995.6,2.76249], Tmin=(819.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.4413,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189615,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.70832547888172 [kcal/mol] +Sf298: 72.29311264051093 [cal/(mol-K)] +O 12.34822027 13.40107266 13.40107266 +N 12.25653076 11.71197264 11.71197264 +N 11.59280554 12.71741185 12.71741185 +N 10.38218714 10.80003989 10.80003989 +C 11.6314189 10.78711196 10.78711196 +H 13.26297437 11.66353149 11.66353149 +H 12.36343987 10.08133695 10.08133695 +H 10.13753456 10.04330317 10.04330317 +""", +) + + +entry( + index = 809, + label = "C=C=C=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98889,0.0636268,-9.99688e-05,8.17931e-08,-2.62478e-11,37702,31.6017], Tmin=(298.15,'K'), Tmax=(763.703,'K')), NASAPolynomial(coeffs=[6.80396,0.0175737,-9.5167e-06,2.83502e-09,-4.01069e-13,36358.9,-8.4485], Tmin=(763.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(313.425,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189547,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 77.90153833906747 [kcal/mol] +Sf298: 70.47143474472541 [cal/(mol-K)] +N 15.76075176 10.04308757 10.04308757 +C 10.72734396 10.80827586 10.80827586 +C 12.02716972 10.6136739 10.6136739 +C 13.28195339 10.4037148 10.4037148 +C 14.54743959 10.25182201 10.25182201 +H 10.30733598 11.77382211 11.77382211 +H 10.03930257 10.00496845 10.00496845 +H 16.32265366 10.18749563 10.18749563 +""", +) + + +entry( + index = 810, + label = "C=COOCOC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45551,0.101957,-0.000131587,9.52992e-08,-2.82543e-11,-26752.7,47.2063], Tmin=(298.15,'K'), Tmax=(802.743,'K')), NASAPolynomial(coeffs=[6.82813,0.0457314,-2.65259e-05,8.04764e-09,-1.08153e-12,-28564.3,-4.75155], Tmin=(802.743,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.645,'kJ/mol'), Cp0=(0.00034473,'J/(mol*K)'), CpInf=(0.00370598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.76505967748636 [kcal/mol] +Sf298: 93.69297337872274 [cal/(mol-K)] +O 10.41710178 12.28132042 12.28132042 +O 12.54073848 12.5483458 12.5483458 +O 13.37210099 10.74138511 10.74138511 +C 11.48064384 13.10844665 13.10844665 +C 10.71246638 10.89446713 10.89446713 +C 14.13682998 11.31002991 11.31002991 +C 15.53480478 11.29752465 11.29752465 +H 10.94236388 13.72350587 13.72350587 +H 11.69025489 13.83893005 13.83893005 +H 11.46490731 10.7019477 10.7019477 +H 9.77992701 10.37738997 10.37738997 +H 11.13692417 10.53765937 10.53765937 +H 13.64836438 11.88958142 11.88958142 +H 16.0424897 10.78025257 10.78025257 +H 16.09357862 11.8120603 11.8120603 +""", +) + + +entry( + index = 811, + label = "CC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30273,0.0852712,-0.000100482,6.8222e-08,-1.92492e-11,-49791.7,45.1466], Tmin=(298.15,'K'), Tmax=(833.345,'K')), NASAPolynomial(coeffs=[4.51486,0.0429501,-2.43099e-05,7.28906e-09,-9.70751e-13,-51261.4,4.2138], Tmin=(833.345,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-415.522,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.48260452710079 [kcal/mol] +Sf298: 83.75401029817557 [cal/(mol-K)] +O 11.40574071 13.27698574 13.27698574 +O 13.65457575 13.25519766 13.25519766 +C 11.95970033 11.98970464 11.98970464 +C 11.02578403 11.13202314 11.13202314 +C 14.21315797 10.95830506 10.95830506 +C 13.32029797 12.18648239 12.18648239 +H 12.15313777 11.45615328 11.45615328 +H 11.4400853 10.13682559 10.13682559 +H 10.0639904 11.00658763 11.00658763 +H 10.85648837 11.62271102 11.62271102 +H 13.85979648 10.3004867 10.3004867 +H 15.22714754 11.27262705 11.27262705 +H 14.20655512 10.38042202 10.38042202 +H 10.55011322 13.14825698 13.14825698 +""", +) + + +entry( + index = 812, + label = "CN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.83915,0.0665162,-6.90444e-05,4.19947e-08,-1.08787e-11,12011.4,42.4314], Tmin=(298.15,'K'), Tmax=(882.365,'K')), NASAPolynomial(coeffs=[2.22196,0.0390392,-2.23332e-05,6.70172e-09,-8.78998e-13,10941.8,13.9487], Tmin=(882.365,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.221,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293015,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.408723635491636 [kcal/mol] +Sf298: 74.84728394147251 [cal/(mol-K)] +N 13.87849137 10.53374868 10.53374868 +C 14.76231024 11.28085124 11.28085124 +C 11.82861501 11.50175208 11.50175208 +C 12.60665591 10.6668027 10.6668027 +C 10.48682451 11.52389959 11.52389959 +H 14.56393054 11.06312453 11.06312453 +H 14.66883102 12.36328363 12.36328363 +H 15.79271556 11.0005942 11.0005942 +H 12.36587881 12.11470051 12.11470051 +H 12.00914003 10.07831935 10.07831935 +H 9.92300506 12.1383818 12.1383818 +H 9.9162246 10.92253644 10.92253644 +""", +) + + +entry( + index = 813, + label = "CC=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80059,0.0617537,-7.70084e-05,5.52092e-08,-1.63254e-11,10422.8,37.6545], Tmin=(298.15,'K'), Tmax=(804.03,'K')), NASAPolynomial(coeffs=[3.76811,0.0290759,-1.60467e-05,4.66422e-09,-6.09834e-13,9366.45,7.39676], Tmin=(804.03,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(85.8342,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.35376101447839 [kcal/mol] +Sf298: 73.79949133658803 [cal/(mol-K)] +N 11.37411264 13.20210721 13.20210721 +C 10.56410351 11.25005021 11.25005021 +C 11.92686369 10.9207729 10.9207729 +C 12.51350726 11.44947402 11.44947402 +C 11.88177586 12.41540097 12.41540097 +H 10.6260895 11.64118451 11.64118451 +H 9.95070581 10.34529855 10.34529855 +H 10.05151938 11.9823696 11.9823696 +H 12.49655032 10.18804112 10.18804112 +H 13.51167026 11.14747147 11.14747147 +""", +) + + +entry( + index = 814, + label = "ON=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99285,0.0537582,-8.09219e-05,6.36145e-08,-1.96966e-11,11992.6,32.0162], Tmin=(298.15,'K'), Tmax=(786.766,'K')), NASAPolynomial(coeffs=[5.38632,0.0162436,-9.40246e-06,3.01545e-09,-4.418e-13,10831.4,-1.81465], Tmin=(786.766,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.4075,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163731,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.207264788213234 [kcal/mol] +Sf298: 66.79391010687016 [cal/(mol-K)] +O 13.97443291 10.66296052 10.66296052 +N 12.73960562 10.04047098 10.04047098 +C 10.50912159 11.24417881 11.24417881 +C 11.6960613 10.689246 10.689246 +H 9.90310316 11.14044505 11.14044505 +H 10.10957461 11.81249483 11.81249483 +H 13.75241101 11.55631345 11.55631345 +""", +) + + +entry( + index = 815, + label = "NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11464,0.0495162,-6.76333e-05,5.166e-08,-1.58187e-11,24776.1,33.0091], Tmin=(298.15,'K'), Tmax=(793.549,'K')), NASAPolynomial(coeffs=[4.02516,0.0185682,-9.13516e-06,2.5161e-09,-3.36725e-13,23801.6,4.80775], Tmin=(793.549,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.468,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189565,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.35409290423126 [kcal/mol] +Sf298: 65.854160042946 [cal/(mol-K)] +N 11.97996932 10.94184927 10.94184927 +N 12.86932052 11.95608707 11.95608707 +N 10.70630179 11.52802222 11.52802222 +H 11.84939104 10.22539549 10.22539549 +H 13.79917066 11.72276114 11.72276114 +H 12.8898995 11.9712429 11.9712429 +H 10.02994037 11.40502968 11.40502968 +H 10.3592622 11.04200689 11.04200689 +""", +) + + +entry( + index = 816, + label = "O=COCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17806,0.0748971,-8.50946e-05,5.43137e-08,-1.43979e-11,-70922.2,44.6475], Tmin=(298.15,'K'), Tmax=(874.84,'K')), NASAPolynomial(coeffs=[3.64472,0.0391284,-2.37641e-05,7.576e-09,-1.04154e-12,-72290.9,7.95332], Tmin=(874.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-591.39,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292981,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.09504622284518 [kcal/mol] +Sf298: 79.1631319049314 [cal/(mol-K)] +O 13.01281643 11.90450414 11.90450414 +O 10.28424556 12.80272956 12.80272956 +O 14.27990958 10.33939991 10.33939991 +C 11.84169573 11.02154616 11.02154616 +C 10.79405821 11.50150466 11.50150466 +C 14.13607731 11.42696548 11.42696548 +H 11.47703047 11.09435399 11.09435399 +H 12.14981016 10.00056605 10.00056605 +H 9.93729205 10.82473083 10.82473083 +H 11.20186941 11.46079707 11.46079707 +H 14.9133389 12.20111851 12.20111851 +H 11.02226077 13.42613759 13.42613759 +""", +) + + +entry( + index = 817, + label = "CC=NO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81428,0.0549737,-6.62348e-05,4.51616e-08,-1.26721e-11,-7397.33,36.6717], Tmin=(298.15,'K'), Tmax=(841.138,'K')), NASAPolynomial(coeffs=[3.20906,0.0263305,-1.51565e-05,4.67893e-09,-6.40188e-13,-8410.64,8.6545], Tmin=(841.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.523,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215445,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.511908886469138 [kcal/mol] +Sf298: 68.4653857647059 [cal/(mol-K)] +O 13.60329793 10.53035466 10.53035466 +N 13.08364175 11.82059872 11.82059872 +C 10.90996524 10.61018378 10.61018378 +C 11.80463276 11.7925053 11.7925053 +H 11.15597186 9.81188077 9.81188077 +H 11.05237315 10.19570227 10.19570227 +H 9.86452234 10.88505355 10.88505355 +H 11.38094462 12.7561788 12.7561788 +H 14.55184186 10.70992982 10.70992982 +""", +) + + +entry( + index = 818, + label = "NNCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.40234,0.0733452,-7.72583e-05,4.68431e-08,-1.19353e-11,-10827.3,45.355], Tmin=(298.15,'K'), Tmax=(901.981,'K')), NASAPolynomial(coeffs=[2.84056,0.0412253,-2.38429e-05,7.36314e-09,-9.92783e-13,-12133.9,11.1594], Tmin=(901.981,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.9923,'kJ/mol'), Cp0=(0.000344762,'J/(mol*K)'), CpInf=(0.00318827,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.833255976925845 [kcal/mol] +Sf298: 77.68105732182663 [cal/(mol-K)] +O 10.24599586 11.96915914 11.96915914 +N 12.98279708 12.0003914 12.0003914 +N 14.35253663 12.00029021 12.00029021 +C 12.30138758 10.75164217 10.75164217 +C 10.8063285 10.9126319 10.9126319 +H 12.48348868 10.59379118 10.59379118 +H 12.68142049 9.87106608 9.87106608 +H 10.27945725 9.99724101 9.99724101 +H 10.62500942 11.09229774 11.09229774 +H 12.93810217 12.11034637 12.11034637 +H 14.96589944 11.54064735 11.54064735 +H 14.64833039 12.9683041 12.9683041 +H 10.89123793 12.69248474 12.69248474 +""", +) + + +entry( + index = 819, + label = "NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22104,0.0610354,-7.87628e-05,5.46039e-08,-1.51742e-11,-19041,37.0882], Tmin=(298.15,'K'), Tmax=(858.398,'K')), NASAPolynomial(coeffs=[4.60494,0.0245629,-1.50213e-05,5.09336e-09,-7.52938e-13,-20384.4,0.528321], Tmin=(858.398,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.52,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215454,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.54135513299201 [kcal/mol] +Sf298: 67.3280423901175 [cal/(mol-K)] +O 12.36191333 13.24071847 13.24071847 +N 13.13336558 11.21458317 11.21458317 +C 12.02605376 11.95520615 11.95520615 +C 10.75568982 11.53412962 11.53412962 +H 13.89313414 11.17659331 11.17659331 +H 12.88592301 10.28220915 10.28220915 +H 9.95825842 12.23109736 12.23109736 +H 10.5133408 10.49477726 10.49477726 +H 13.13711498 13.50448611 13.50448611 +""", +) + + +entry( + index = 820, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.179713,0.0266815,-4.02677e-05,3.10428e-08,-9.5811e-12,-19735.6,-2.10717], Tmin=(298.15,'K'), Tmax=(763.77,'K')), NASAPolynomial(coeffs=[3.26822,0.0105065,-8.50136e-06,3.3153e-09,-5.05304e-13,-20207.4,-16.1751], Tmin=(763.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-163.357,'kJ/mol'), Cp0=(0.00100098,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.35128441537034 [kcal/mol] +Sf298: 10.601196094871716 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01462532 1.64369195 12.61806654 +Pt 2.84871672 1.64344116 12.61769112 +Pt 5.66428232 1.63948335 12.60977439 +Pt 1.41706841 4.08425762 12.58877175 +Pt 4.25334257 4.08375134 12.60915463 +Pt 7.07458033 4.08341956 12.60944833 +Pt 2.83435752 6.5388836 12.58868484 +Pt 5.66422014 6.52062949 12.61768722 +Pt 8.49382489 6.53875293 12.58878707 +Pt 0.00348007 0.00156106 14.92513271 +Pt 2.8322647 0.00104178 14.92520929 +Pt 5.66520767 -0.0253272 14.90826792 +Pt 1.41743227 2.44934905 14.92581509 +Pt 4.16510461 2.40374389 15.00572204 +Pt 7.16303104 2.40438607 15.00706542 +Pt 2.81216773 4.91609 14.90786208 +Pt 5.66472662 5.00114327 15.00560091 +Pt 8.51820302 4.91600233 14.90796983 +O 5.66392526 3.2652311 18.59356437 +C 5.66298572 3.26812041 17.4300917 +C 5.66289553 3.27074659 16.08343181 +""", +) + + +entry( + index = 821, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72641,0.084638,-9.51337e-05,6.09423e-08,-1.62573e-11,17789.5,45.6684], Tmin=(298.15,'K'), Tmax=(871.371,'K')), NASAPolynomial(coeffs=[4.0104,0.0445348,-2.61038e-05,8.13275e-09,-1.10708e-12,16266.8,4.72066], Tmin=(871.371,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(145.974,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 38.57655469485135 [kcal/mol] +Sf298: 79.97536478087697 [cal/(mol-K)] +C 11.64888921 10.99612176 10.99612176 +C 11.91645832 11.98576735 11.98576735 +C 13.31576532 12.29190493 12.29190493 +C 10.92378477 12.58314927 12.58314927 +C 15.42619107 11.36112138 11.36112138 +C 14.37166454 11.81518851 11.81518851 +H 10.57919344 10.8615459 10.8615459 +H 12.10195873 11.32911094 11.32911094 +H 12.09440336 10.02556018 10.02556018 +H 13.48170803 12.97296508 12.97296508 +H 11.13346371 13.29258586 13.29258586 +H 9.88260412 12.38176078 12.38176078 +H 15.91828367 10.44335915 10.44335915 +H 15.8560313 11.88678655 11.88678655 +""", +) + + +entry( + index = 822, + label = "CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37976,0.0747105,-7.0062e-05,4.04282e-08,-1.02924e-11,-5616.4,44.7071], Tmin=(298.15,'K'), Tmax=(880.944,'K')), NASAPolynomial(coeffs=[1.27373,0.0490402,-2.63525e-05,7.35025e-09,-9.05324e-13,-6612.48,18.149], Tmin=(880.944,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.6223,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370505,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.241808701514538 [kcal/mol] +Sf298: 77.98672581694106 [cal/(mol-K)] +C 11.85672567 13.21241401 13.21241401 +C 10.88344757 10.89335867 10.89335867 +C 14.68707528 11.85514164 11.85514164 +C 12.12581219 11.74183286 11.74183286 +C 13.34864912 11.18756596 11.18756596 +H 14.62281197 12.93301183 12.93301183 +H 15.30243336 11.6701274 11.6701274 +H 15.23991822 11.44115686 11.44115686 +H 11.24274557 13.37564115 13.37564115 +H 11.28415244 13.61229879 13.61229879 +H 12.76115764 13.80827953 13.80827953 +H 11.12033848 9.83521454 9.83521454 +H 10.25031111 11.00333449 11.00333449 +H 10.2735369 11.20826782 11.20826782 +H 13.39938138 10.10769893 10.10769893 +""", +) + + +entry( + index = 823, + label = "NCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11877,0.0607541,-7.38718e-05,5.08357e-08,-1.43342e-11,-3225.36,38.2506], Tmin=(298.15,'K'), Tmax=(840.789,'K')), NASAPolynomial(coeffs=[3.71188,0.0282611,-1.59088e-05,4.88122e-09,-6.71516e-13,-4374.11,6.4805], Tmin=(840.789,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.9472,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241254,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.004822590994736 [kcal/mol] +Sf298: 70.99801937174456 [cal/(mol-K)] +O 14.33708246 11.79535773 11.79535773 +N 13.09402516 11.15674997 11.15674997 +N 10.84530205 10.78687098 10.78687098 +C 12.01504683 11.57332259 11.57332259 +H 12.24353623 11.35920224 11.35920224 +H 11.91064165 12.65913607 12.65913607 +H 13.23058482 10.15059748 10.15059748 +H 10.43349284 11.13612699 11.13612699 +H 10.13934866 10.81130884 10.81130884 +H 14.50969559 11.56714835 11.56714835 +""", +) + + +entry( + index = 824, + label = "CNON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81976,0.0599104,-7.42164e-05,5.29911e-08,-1.55614e-11,10308.1,37.2797], Tmin=(298.15,'K'), Tmax=(811.74,'K')), NASAPolynomial(coeffs=[3.69123,0.0278262,-1.49284e-05,4.29882e-09,-5.65085e-13,9251.1,7.22596], Tmin=(811.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(84.8183,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00241308,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.99292197512781 [kcal/mol] +Sf298: 71.95663539954819 [cal/(mol-K)] +O 12.90779848 11.75769543 11.75769543 +N 12.03400007 11.22418052 11.22418052 +N 14.17154994 11.09848929 11.09848929 +C 10.81705635 10.71705834 10.71705834 +H 10.11224289 10.45675244 10.45675244 +H 10.34536479 11.4393127 11.4393127 +H 11.05783011 9.81038538 9.81038538 +H 11.79816848 12.07938927 12.07938927 +H 14.5552265 11.21618025 11.21618025 +H 13.97670285 10.09945414 10.09945414 +""", +) + + +entry( + index = 825, + label = "NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01968,0.0421083,-5.32656e-05,3.80447e-08,-1.10708e-11,16030.9,31.7329], Tmin=(298.15,'K'), Tmax=(821.303,'K')), NASAPolynomial(coeffs=[2.82772,0.0184985,-1.01426e-05,3.03879e-09,-4.14545e-13,15234.7,9.30162], Tmin=(821.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(132.635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163731,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.58120825086546 [kcal/mol] +Sf298: 61.05415368309347 [cal/(mol-K)] +N 10.74902119 10.50692351 10.50692351 +N 11.95563369 10.13548705 10.13548705 +C 13.02018578 10.66369901 10.66369901 +H 10.00435357 10.3754862 10.3754862 +H 10.72704736 11.43197429 11.43197429 +H 13.01709658 11.42892645 11.42892645 +H 13.97075959 10.3226482 10.3226482 +""", +) + + +entry( + index = 826, + label = "C=C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.95535,0.0778745,-9.47551e-05,6.45224e-08,-1.80526e-11,-8063.41,42.2377], Tmin=(298.15,'K'), Tmax=(842.112,'K')), NASAPolynomial(coeffs=[4.63789,0.0370533,-2.20365e-05,6.94877e-09,-9.59026e-13,-9510.58,2.25775], Tmin=(842.112,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.457,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.919733919305234 [kcal/mol] +Sf298: 77.97112684450988 [cal/(mol-K)] +O 10.63053819 10.264308 10.264308 +C 10.91068809 12.61860398 12.61860398 +C 11.40421474 11.19721721 11.19721721 +C 12.87202389 10.93615978 10.93615978 +C 14.74205193 12.71758279 12.71758279 +C 13.80274001 11.83783941 11.83783941 +H 11.43298202 13.12321025 13.12321025 +H 9.83901781 12.60483907 12.60483907 +H 11.10961334 13.18846166 13.18846166 +H 13.15030777 9.90239929 9.90239929 +H 15.11681428 12.92223722 12.92223722 +H 15.18769394 13.26836616 13.26836616 +""", +) + + +entry( + index = 827, + label = "OCCN=C", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88005,0.0676033,-7.13559e-05,4.38479e-08,-1.1419e-11,-14633.9,42.7623], Tmin=(298.15,'K'), Tmax=(880.752,'K')), NASAPolynomial(coeffs=[2.44989,0.0388534,-2.23886e-05,6.78047e-09,-8.96764e-13,-15748.9,13.0282], Tmin=(880.752,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.325,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292934,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.503048411365494 [kcal/mol] +Sf298: 75.5118129183469 [cal/(mol-K)] +O 10.21950408 11.05212418 11.05212418 +N 13.53908791 11.42009039 11.42009039 +C 12.38797111 11.83412727 11.83412727 +C 11.38307455 10.67698796 10.67698796 +C 14.69287547 11.51937553 11.51937553 +H 12.66072122 12.19036793 12.19036793 +H 11.902548 12.65990965 12.65990965 +H 11.11792551 10.31308687 10.31308687 +H 11.83441261 9.85075224 9.85075224 +H 14.87079448 11.90931091 11.90931091 +H 15.56335827 11.2109805 11.2109805 +H 9.70125662 11.67305046 11.67305046 +""", +) + + +entry( + index = 828, + label = "C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93284,0.051449,-5.61928e-05,3.52409e-08,-9.26411e-12,11592.2,37.4608], Tmin=(298.15,'K'), Tmax=(879.041,'K')), NASAPolynomial(coeffs=[2.19219,0.0281296,-1.64032e-05,5.06646e-09,-6.83061e-13,10691.1,13.3959], Tmin=(879.041,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(95.1484,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215436,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.983348029081476 [kcal/mol] +Sf298: 67.32949685088975 [cal/(mol-K)] +N 14.36082098 11.57685798 11.57685798 +C 12.02050946 11.00331826 11.00331826 +C 13.10887845 11.85537499 11.85537499 +C 10.73974874 11.39492826 11.39492826 +H 12.29385999 10.0181536 10.0181536 +H 12.81142762 12.84285993 12.84285993 +H 10.45633747 12.37591179 12.37591179 +H 9.94258414 10.75574902 10.75574902 +H 14.52810284 10.63174493 10.63174493 +""", +) + + +entry( + index = 829, + label = "NCC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13564,0.0553494,-5.98362e-05,3.77328e-08,-1.00135e-11,7819.32,38.4623], Tmin=(298.15,'K'), Tmax=(872.753,'K')), NASAPolynomial(coeffs=[2.27386,0.030556,-1.72228e-05,5.18117e-09,-6.88867e-13,6875.11,13.101], Tmin=(872.753,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(63.703,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.65508981458597 [kcal/mol] +Sf298: 69.05274062049592 [cal/(mol-K)] +N 13.40849137 11.11553053 11.11553053 +N 9.89593745 10.90703946 10.90703946 +C 12.17518892 11.91578279 11.91578279 +C 11.05460933 11.2171054 11.2171054 +H 11.84020789 12.18002444 12.18002444 +H 12.4296923 12.84934146 12.84934146 +H 11.30030863 10.90893268 10.90893268 +H 13.81518713 10.96435843 10.96435843 +H 13.2006928 10.1966402 10.1966402 +H 9.77243029 11.23756451 11.23756451 +""", +) + + +entry( + index = 830, + label = "C=C(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.99635,0.0899207,-0.000106493,6.99401e-08,-1.88079e-11,-45134,46.4275], Tmin=(298.15,'K'), Tmax=(872.892,'K')), NASAPolynomial(coeffs=[5.22711,0.0430669,-2.59699e-05,8.43384e-09,-1.19028e-12,-46918.6,-1.50388], Tmin=(872.892,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-377.287,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.32535518062727 [kcal/mol] +Sf298: 80.70155762264845 [cal/(mol-K)] +O 11.50723923 10.59096818 10.59096818 +O 13.65835533 10.98201169 10.98201169 +C 11.90608445 11.89064087 11.89064087 +C 11.02177146 12.35222765 12.35222765 +C 13.37556617 11.90864729 11.90864729 +C 14.28192179 12.71691196 12.71691196 +H 11.76434648 12.55674336 12.55674336 +H 11.28666698 13.36849878 13.36849878 +H 11.1436313 11.69450632 11.69450632 +H 9.97607045 12.33524934 12.33524934 +H 13.9919687 13.40408334 13.40408334 +H 15.32357768 12.71391812 12.71391812 +H 11.74897782 9.94093236 9.94093236 +H 14.61065422 10.97648229 10.97648229 +""", +) + + +entry( + index = 831, + label = "OCC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74213,0.0539378,-6.42283e-05,4.36965e-08,-1.22953e-11,-14494.3,36.9659], Tmin=(298.15,'K'), Tmax=(837.251,'K')), NASAPolynomial(coeffs=[2.99561,0.0265263,-1.51197e-05,4.59446e-09,-6.19838e-13,-15455.1,10.3037], Tmin=(837.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-121.497,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.633985325038463 [kcal/mol] +Sf298: 69.40636045371154 [cal/(mol-K)] +O 13.60916461 11.18621116 11.18621116 +N 10.06411484 11.1306745 11.1306745 +C 12.43013326 11.93331348 11.93331348 +C 11.30011966 10.95695949 10.95695949 +H 12.16084797 12.63856704 12.63856704 +H 12.58636576 12.5060964 12.5060964 +H 11.60464401 10.01372365 10.01372365 +H 14.367476 11.78287512 11.78287512 +H 9.90134526 12.04199838 12.04199838 +""", +) + + +entry( + index = 832, + label = "CC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90424,0.0610053,-7.33668e-05,5.08952e-08,-1.46805e-11,-17282.5,38.0905], Tmin=(298.15,'K'), Tmax=(817.009,'K')), NASAPolynomial(coeffs=[3.3337,0.0304617,-1.72837e-05,5.12744e-09,-6.74327e-13,-18301.6,9.25743], Tmin=(817.009,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.636,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241277,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.7812186226142 [kcal/mol] +Sf298: 73.30157376620465 [cal/(mol-K)] +O 12.92373376 9.77113117 9.77113117 +N 11.82893328 11.79033471 11.79033471 +C 14.28457626 11.76332435 11.76332435 +C 12.98888943 10.98916161 10.98916161 +C 10.9617701 11.84418581 11.84418581 +H 14.4152777 12.11918563 12.11918563 +H 14.26518631 12.64160585 12.64160585 +H 15.11345915 11.10987287 11.10987287 +H 10.04854767 12.41379614 12.41379614 +H 11.08032857 11.33637142 11.33637142 +""", +) + + +entry( + index = 833, + label = "C=C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84196,0.0571763,-6.65823e-05,4.5612e-08,-1.30577e-11,13987.3,36.6887], Tmin=(298.15,'K'), Tmax=(823.148,'K')), NASAPolynomial(coeffs=[2.88249,0.0293591,-1.5892e-05,4.55822e-09,-5.89251e-13,13044.9,10.1856], Tmin=(823.148,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(115.308,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.157100428537895 [kcal/mol] +Sf298: 69.46581517509327 [cal/(mol-K)] +C 10.77353281 11.04601105 11.04601105 +C 11.98681071 11.90297756 11.90297756 +C 14.46419221 11.1124762 11.1124762 +C 13.22574903 11.50896865 11.50896865 +H 10.1662218 10.94821657 10.94821657 +H 10.13781108 11.49874572 11.49874572 +H 11.05854647 10.04809723 10.04809723 +H 11.80343117 12.92137131 12.92137131 +H 15.00112538 10.65970426 10.65970426 +H 15.00668744 11.22719921 11.22719921 +""", +) + + +entry( + index = 834, + label = "CCC=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68805,0.0723775,-8.34123e-05,5.55921e-08,-1.55103e-11,-4315.95,41.8862], Tmin=(298.15,'K'), Tmax=(836.897,'K')), NASAPolynomial(coeffs=[3.49175,0.0380602,-2.19022e-05,6.59205e-09,-8.72421e-13,-5517.67,8.52637], Tmin=(836.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.2208,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.6332687100857 [kcal/mol] +Sf298: 77.8977528396202 [cal/(mol-K)] +O 16.3920608 11.44574632 11.44574632 +C 12.15798722 10.73405949 10.73405949 +C 10.96491484 11.67707016 11.67707016 +C 13.14120227 11.32428285 11.32428285 +C 14.43720521 11.56836061 11.56836061 +C 15.38979875 11.45263548 11.45263548 +H 11.77718377 9.80062372 9.80062372 +H 12.65828006 10.48480982 10.48480982 +H 10.23332914 11.1973654 11.1973654 +H 11.295435 12.6011326 12.6011326 +H 10.46351622 11.9395646 11.9395646 +H 12.71049585 11.58652519 11.58652519 +""", +) + + +entry( + index = 835, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.307642,0.0362889,-2.40386e-05,7.53108e-09,-7.28504e-13,-37053.6,7.34037], Tmin=(298.15,'K'), Tmax=(972.522,'K')), NASAPolynomial(coeffs=[1.59716,0.0323976,-2.02155e-05,6.40381e-09,-8.22648e-13,-37371.2,0.811707], Tmin=(972.522,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-308.13,'kJ/mol'), Cp0=(8.4028,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.64150209479673 [kcal/mol] +Sf298: 37.567664008233656 [cal/(mol-K)] +45 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00772062 1.63856704 12.58400883 +Pt 2.82461355 1.63915567 12.58203476 +Pt 5.65648705 1.63907572 12.5913599 +Pt 1.40738978 4.08998268 12.58554375 +Pt 4.25792687 4.10156626 12.62498459 +Pt 7.05115499 4.10152169 12.63267414 +Pt 2.8258476 6.5408594 12.58962504 +Pt 5.65392501 6.52136348 12.62563049 +Pt 8.48752717 6.53922153 12.59003385 +Pt -0.01809929 0.01563855 14.9084314 +Pt 2.81771144 0.0130097 14.89484357 +Pt 5.64721756 0.00708989 14.91130892 +Pt 1.39983645 2.46033249 14.91329822 +Pt 4.22750037 2.4557357 14.90317626 +Pt 7.07083825 2.45555775 14.91212655 +Pt 2.80254963 4.91275234 14.90541372 +Pt 5.64307315 4.91213979 15.17486273 +Pt 8.48164191 4.90866562 14.91634513 +O 4.97109782 3.84364651 17.69949 +C 6.1197605 5.95000648 17.99657133 +C 6.08005324 5.72935079 19.50897249 +C 5.51164539 4.79660126 17.19948715 +H 5.56898744 6.85043279 17.70267188 +H 7.14149127 6.09505774 17.63220289 +H 6.63476214 4.83380706 19.79118445 +H 6.53238544 6.58851598 20.00648971 +H 5.05511597 5.62115594 19.86433305 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 836, + label = "CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13325,0.0506552,-6.64751e-05,4.93669e-08,-1.49598e-11,476.861,34.3543], Tmin=(298.15,'K'), Tmax=(790.953,'K')), NASAPolynomial(coeffs=[3.54158,0.0219552,-1.20448e-05,3.48748e-09,-4.579e-13,-420.805,8.30761], Tmin=(790.953,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.43478,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189619,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.1681059001804184 [kcal/mol] +Sf298: 69.056586189359 [cal/(mol-K)] +O 13.44983575 10.03563753 10.03563753 +N 12.12979098 11.68728872 11.68728872 +N 13.38079022 11.24336874 11.24336874 +C 10.93723738 10.84871795 10.84871795 +H 10.79057793 10.46137984 10.46137984 +H 11.04222769 9.99941867 9.99941867 +H 10.08471502 11.45758645 11.45758645 +H 12.08067091 12.67353576 12.67353576 +""", +) + + +entry( + index = 837, + label = "CCON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73828,0.0634696,-8.09374e-05,5.90007e-08,-1.76966e-11,-21123.9,37.5924], Tmin=(298.15,'K'), Tmax=(794.285,'K')), NASAPolynomial(coeffs=[4.06099,0.0292302,-1.62797e-05,4.73418e-09,-6.17131e-13,-22204,6.35553], Tmin=(794.285,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.36,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241313,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.202946359025425 [kcal/mol] +Sf298: 75.11222955794824 [cal/(mol-K)] +O 12.8265151 10.48266023 10.48266023 +O 14.94579633 10.56986353 10.56986353 +N 14.15083252 11.13681001 11.13681001 +C 11.85485952 11.20362503 11.20362503 +C 10.87019132 11.94435789 11.94435789 +H 12.39030442 11.88529998 11.88529998 +H 11.35111775 10.44654066 10.44654066 +H 11.37797022 12.71539281 12.71539281 +H 10.10565569 12.42347382 12.42347382 +H 10.37439697 11.25748773 11.25748773 +""", +) + + +entry( + index = 838, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.527532,0.0318938,-5.91041e-05,5.39859e-08,-1.87667e-11,-19411.5,23.7659], Tmin=(298.15,'K'), Tmax=(720.192,'K')), NASAPolynomial(coeffs=[4.5307,0.00380027,-5.92056e-07,-1.77014e-10,3.46462e-14,-20140.1,1.02311], Tmin=(720.192,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.025,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861648,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.91498779767285 [kcal/mol] +Sf298: 55.80025790923693 [cal/(mol-K)] +O 10.39548896 10.69137136 10.69137136 +O 11.69308087 10.70634347 10.70634347 +H 9.86875706 10.17417418 10.17417418 +H 12.23174563 10.2014581 10.2014581 +""", +) + + +entry( + index = 839, + label = "C=CON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34205,0.0613285,-8.89898e-05,6.83505e-08,-2.0895e-11,-9715.01,35.0785], Tmin=(298.15,'K'), Tmax=(790.658,'K')), NASAPolynomial(coeffs=[5.59029,0.0211962,-1.28492e-05,4.14714e-09,-5.93456e-13,-10969.3,-1.32686], Tmin=(790.658,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.1908,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.592966911849437 [kcal/mol] +Sf298: 72.77533586744475 [cal/(mol-K)] +O 12.78570043 11.97351424 11.97351424 +O 14.62792338 10.66766624 10.66766624 +N 14.36018774 11.6460474 11.6460474 +C 11.97993356 11.08038732 11.08038732 +C 10.65044694 11.25249782 11.25249782 +H 12.47735922 10.22118689 10.22118689 +H 10.03906945 10.51082636 10.51082636 +H 10.16919736 12.11223124 12.11223124 +""", +) + + +entry( + index = 840, + label = "CCOOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85011,0.0760549,-9.03191e-05,6.07907e-08,-1.69661e-11,-46345.9,43.3545], Tmin=(298.15,'K'), Tmax=(839.605,'K')), NASAPolynomial(coeffs=[4.10315,0.0381573,-2.26003e-05,7.01021e-09,-9.49491e-13,-47681.2,6.37652], Tmin=(839.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-386.718,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00293056,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.02909761136466 [kcal/mol] +Sf298: 80.63464559969154 [cal/(mol-K)] +O 12.75018834 11.5519149 11.5519149 +O 14.14520122 12.02496924 12.02496924 +O 14.67799429 9.88281635 9.88281635 +C 12.02706854 11.80116591 11.80116591 +C 10.59066844 11.40394185 11.40394185 +C 14.96564762 11.01581704 11.01581704 +H 12.10797296 12.86110687 12.86110687 +H 12.44637696 11.18781082 11.18781082 +H 10.17810518 12.01275586 12.01275586 +H 10.53100207 10.35299318 10.35299318 +H 9.98563712 11.55327071 11.55327071 +H 15.97302624 11.46379371 11.46379371 +""", +) + + +entry( + index = 841, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.66053,0.0326124,-2.94296e-05,1.90511e-08,-5.76215e-12,-8561.61,30.0975], Tmin=(298.15,'K'), Tmax=(759.698,'K')), NASAPolynomial(coeffs=[0.201463,0.0228123,-1.00869e-05,2.08346e-09,-1.80598e-13,-8844.63,21.6255], Tmin=(759.698,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.8074,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189583,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.566078703456562 [kcal/mol] +Sf298: 58.03789837511717 [cal/(mol-K)] +C 10.43683154 10.76431273 10.76431273 +C 11.96298223 10.70872353 10.70872353 +H 10.04400779 9.9142689 9.9142689 +H 10.10304103 11.6758108 11.6758108 +H 9.97606594 10.7452547 10.7452547 +H 12.29408337 9.80114095 9.80114095 +H 12.35471503 11.56147104 11.56147104 +H 12.42723966 10.72118 10.72118 +""", +) + + +entry( + index = 842, + label = "C=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68137,0.0742071,-9.81384e-05,6.88801e-08,-1.94001e-11,-33741,40.9884], Tmin=(298.15,'K'), Tmax=(844.909,'K')), NASAPolynomial(coeffs=[5.71341,0.0297301,-1.91766e-05,6.5762e-09,-9.65072e-13,-35328.5,-2.75273], Tmin=(844.909,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-281.791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.15116487613264 [kcal/mol] +Sf298: 76.19118930873888 [cal/(mol-K)] +O 11.05302349 10.27164964 10.27164964 +O 10.05763788 12.11982179 12.11982179 +C 12.42604905 12.1170868 12.1170868 +C 11.07016399 11.5370617 11.5370617 +C 14.60022597 10.83213708 10.83213708 +C 13.52389677 11.48261685 11.48261685 +H 12.45993629 13.12645367 13.12645367 +H 14.99998525 10.87631215 10.87631215 +H 15.12678266 10.21622209 10.21622209 +H 10.12001818 10.00066442 10.00066442 +""", +) + + +entry( + index = 843, + label = "[O-]N=[NH+]C=C=O", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.18993,0.0680303,-0.00010568,8.44526e-08,-2.65575e-11,-3255.89,35.5356], Tmin=(298.15,'K'), Tmax=(773.977,'K')), NASAPolynomial(coeffs=[7.12826,0.0198748,-1.23564e-05,4.07105e-09,-5.94715e-13,-4698.36,-7.0322], Tmin=(773.977,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.1765,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00189627,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.310705612298382 [kcal/mol] +Sf298: 78.16201504245568 [cal/(mol-K)] +O 9.89757776 13.42671501 13.42671501 +O 14.43029955 12.17128271 12.17128271 +N 11.1462056 11.67451453 11.67451453 +N 11.01315938 12.94979965 12.94979965 +C 12.4077469 11.03902564 11.03902564 +C 13.47158401 11.65396949 11.65396949 +H 10.3308034 11.26942816 11.26942816 +H 12.5479516 10.08946156 10.08946156 +""", +) + + +entry( + index = 844, + label = "CC(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90625,0.0771053,-9.02669e-05,6.13617e-08,-1.7357e-11,-27011.3,42.2199], Tmin=(298.15,'K'), Tmax=(832.413,'K')), NASAPolynomial(coeffs=[4.01996,0.0390143,-2.16215e-05,6.38003e-09,-8.4284e-13,-28330.7,5.43507], Tmin=(832.413,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.982,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0031883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.54490741745563 [kcal/mol] +Sf298: 78.37952096446702 [cal/(mol-K)] +O 11.9050944 10.17132713 10.17132713 +O 10.57490823 10.56475444 10.56475444 +C 12.79237566 11.30502977 11.30502977 +C 14.17885902 10.71605698 10.71605698 +C 12.44846025 12.44238728 12.44238728 +H 12.71492054 11.64622862 11.64622862 +H 14.93011071 11.49676036 11.49676036 +H 14.39044431 9.9043931 9.9043931 +H 14.25953459 10.33651303 10.33651303 +H 11.43375017 12.80184056 12.80184056 +H 13.13298986 13.28090407 13.28090407 +H 12.53626084 12.10830412 12.10830412 +H 10.03287348 10.42978953 10.42978953 +""", +) + + +entry( + index = 845, + label = "N(C#N)N=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.02104,0.0549446,-9.59057e-05,8.33985e-08,-2.80543e-11,19801.1,29.0377], Tmin=(298.15,'K'), Tmax=(733.969,'K')), NASAPolynomial(coeffs=[7.04486,0.0109844,-6.05988e-06,1.78656e-09,-2.54541e-13,18617.1,-7.38046], Tmin=(733.969,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(165.173,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137863,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.21167853125352 [kcal/mol] +Sf298: 71.57159392681415 [cal/(mol-K)] +O 10.33986839 9.82360259 9.82360259 +N 11.94826613 11.3406236 11.3406236 +N 10.55893593 10.89757914 10.89757914 +N 13.65187444 9.92720597 9.92720597 +C 12.90693332 10.63509845 10.63509845 +H 12.11799821 12.25192536 12.25192536 +""", +) + + +entry( + index = 846, + label = "C=COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01416,0.0778577,-9.41052e-05,6.35462e-08,-1.76405e-11,-45694.9,44.1045], Tmin=(298.15,'K'), Tmax=(846.984,'K')), NASAPolynomial(coeffs=[4.56319,0.0373559,-2.23872e-05,7.10467e-09,-9.83317e-13,-47148.1,4.14693], Tmin=(846.984,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-381.397,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00293008,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.72958487633753 [kcal/mol] +Sf298: 81.04687576381794 [cal/(mol-K)] +O 13.02763523 11.77865802 11.77865802 +O 13.49887488 9.63776571 9.63776571 +C 15.23967627 11.00588552 11.00588552 +C 13.85872964 10.68183338 10.68183338 +C 11.70086589 11.66902655 11.66902655 +C 10.87815138 12.7069396 12.7069396 +H 15.69130319 11.77041752 11.77041752 +H 15.8517723 10.10833851 10.10833851 +H 15.18792441 11.41214115 11.41214115 +H 11.42781472 10.70086796 10.70086796 +H 9.84882775 12.60197054 12.60197054 +H 11.20292175 13.6560038 13.6560038 +""", +) + + +entry( + index = 847, + label = "COCOCN", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66944,0.0817978,-8.3363e-05,5.05023e-08,-1.31483e-11,-39981.6,47.8106], Tmin=(298.15,'K'), Tmax=(875.034,'K')), NASAPolynomial(coeffs=[2.42129,0.0493827,-2.77935e-05,8.16312e-09,-1.05128e-12,-41222.4,14.5489], Tmin=(875.034,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-334.407,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00370618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.27507196114725 [kcal/mol] +Sf298: 84.06325260867258 [cal/(mol-K)] +O 11.9828684 11.0418804 11.0418804 +O 14.12124446 11.69886263 11.69886263 +N 10.25090876 11.53928768 11.53928768 +C 10.94120516 10.50138031 10.50138031 +C 13.06056325 11.59409383 11.59409383 +C 15.2133904 12.45624677 12.45624677 +H 11.34703931 9.77867216 9.77867216 +H 10.31063136 9.97253568 9.97253568 +H 13.33568829 10.92307171 10.92307171 +H 12.7999786 12.58464779 12.58464779 +H 15.97593134 12.46446928 12.46446928 +H 14.91506715 13.48804989 13.48804989 +H 15.63045271 12.00038185 12.00038185 +H 9.78064262 11.15443632 11.15443632 +H 9.56348865 12.02046523 12.02046523 +""", +) + + +entry( + index = 848, + label = "ONCO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88598,0.0580852,-7.39753e-05,5.20197e-08,-1.48254e-11,-28194.6,36.9906], Tmin=(298.15,'K'), Tmax=(836.172,'K')), NASAPolynomial(coeffs=[4.04444,0.0249336,-1.45077e-05,4.60925e-09,-6.51199e-13,-29353.7,4.79504], Tmin=(836.172,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.412,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.71913169954732 [kcal/mol] +Sf298: 69.55876809901025 [cal/(mol-K)] +O 13.85736315 10.72335383 10.72335383 +O 10.27872482 11.13768746 11.13768746 +N 11.54900584 10.40153158 10.40153158 +C 12.6254038 11.40702862 11.40702862 +H 12.58879304 12.0264767 12.0264767 +H 12.52143757 12.04423369 12.04423369 +H 11.53523598 9.88590853 9.88590853 +H 13.98709324 10.17402861 10.17402861 +H 9.8587128 10.85732581 10.85732581 +""", +) + + +entry( + index = 849, + label = "C=C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37362,0.0638414,-7.66075e-05,5.12407e-08,-1.40769e-11,24193.6,39.1213], Tmin=(298.15,'K'), Tmax=(855.201,'K')), NASAPolynomial(coeffs=[3.71684,0.0306771,-1.84376e-05,5.89432e-09,-8.20649e-13,22980.8,6.02306], Tmin=(855.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(199.879,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.55759046207692 [kcal/mol] +Sf298: 71.43791559015905 [cal/(mol-K)] +N 9.67608331 11.36305779 11.36305779 +C 12.03252183 12.02930835 12.02930835 +C 10.93121033 11.10841067 11.10841067 +C 14.5453924 11.2920982 11.2920982 +C 13.29943801 11.67239684 11.67239684 +H 11.23009967 10.10321517 10.10321517 +H 11.76830653 13.04893319 13.04893319 +H 15.0243839 10.87779558 10.87779558 +H 15.15110806 11.37859726 11.37859726 +H 9.51274401 12.32885838 12.32885838 +""", +) + + +entry( + index = 850, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26093,0.0467044,-6.54712e-05,4.70871e-08,-1.33868e-11,-78687,33.9258], Tmin=(298.15,'K'), Tmax=(843.545,'K')), NASAPolynomial(coeffs=[4.21183,0.0160136,-1.09006e-05,3.9624e-09,-6.06925e-13,-79779.1,3.79929], Tmin=(843.545,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-654.971,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137893,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -154.56094158848464 [kcal/mol] +Sf298: 64.47480702629336 [cal/(mol-K)] +O 13.15065843 10.00140388 10.00140388 +O 10.97982714 10.0426946 10.0426946 +O 11.95207873 11.69002413 11.69002413 +C 12.02061496 10.68283329 10.68283329 +H 13.87679492 10.47829076 10.47829076 +H 10.18554371 10.54839889 10.54839889 +""", +) + + +entry( + index = 851, + label = "N=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55538,0.0562217,-8.81141e-05,7.23864e-08,-2.34931e-11,-17761,32.6151], Tmin=(298.15,'K'), Tmax=(751.792,'K')), NASAPolynomial(coeffs=[5.82003,0.0169797,-9.8167e-06,2.95421e-09,-4.04128e-13,-18870,-0.862822], Tmin=(751.792,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.559,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.00163743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.538085204959074 [kcal/mol] +Sf298: 73.89975456091155 [cal/(mol-K)] +O 12.02309386 11.16286703 11.16286703 +O 10.17914598 9.88392871 9.88392871 +N 12.98689853 9.95108785 9.95108785 +N 14.11565351 10.34788445 10.34788445 +C 10.69573852 10.87629164 10.87629164 +H 10.148755 11.741884 11.741884 +H 14.26731781 11.34442278 11.34442278 +""", +) + + +entry( + index = 852, + label = "CC(C)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73669,0.0679288,-6.8218e-05,4.18264e-08,-1.11682e-11,-28405,42.1277], Tmin=(298.15,'K'), Tmax=(852.824,'K')), NASAPolynomial(coeffs=[1.7409,0.0422333,-2.30162e-05,6.4859e-09,-8.06766e-13,-29339.2,16.5743], Tmin=(852.824,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-237.692,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318836,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.70807841259536 [kcal/mol] +Sf298: 76.30896832511468 [cal/(mol-K)] +O 10.26519508 10.13925605 10.13925605 +C 11.96607541 11.8032098 11.8032098 +C 11.58369801 13.04264672 13.04264672 +C 13.40265788 11.34251869 11.34251869 +C 11.00436689 10.67771496 10.67771496 +H 11.86821403 12.02864958 12.02864958 +H 12.28350189 13.85650732 13.85650732 +H 10.57786575 13.38871995 13.38871995 +H 11.6192979 12.82797696 12.82797696 +H 13.51474973 11.06206105 11.06206105 +H 13.68102508 10.4836741 10.4836741 +H 14.10578716 12.15291737 12.15291737 +H 11.00982274 10.35392596 10.35392596 +""", +) + + +entry( + index = 853, + label = "NOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85963,0.0571692,-7.17428e-05,5.01083e-08,-1.42417e-11,2125.28,36.7647], Tmin=(298.15,'K'), Tmax=(836.808,'K')), NASAPolynomial(coeffs=[3.80694,0.0253001,-1.4612e-05,4.58995e-09,-6.41835e-13,1009.63,5.79057], Tmin=(836.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.6781,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215386,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.499703550677404 [kcal/mol] +Sf298: 69.03147157047708 [cal/(mol-K)] +O 12.84527092 11.46493442 11.46493442 +N 14.14782139 10.89846785 10.89846785 +C 11.92653465 11.25521867 11.25521867 +C 10.65422757 11.62957927 11.62957927 +H 12.33820038 10.78058621 10.78058621 +H 9.96522083 11.46705746 11.46705746 +H 10.29082162 12.10019211 12.10019211 +H 14.33037635 10.25241924 10.25241924 +H 14.77715082 11.68734497 11.68734497 +""", +) + + +entry( + index = 854, + label = "OCON=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78174,0.0644054,-8.8008e-05,6.49899e-08,-1.92917e-11,-13406.9,37.5025], Tmin=(298.15,'K'), Tmax=(808.185,'K')), NASAPolynomial(coeffs=[5.15996,0.0251029,-1.50693e-05,4.82908e-09,-6.83711e-13,-14690.7,0.87887], Tmin=(808.185,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.193,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215416,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.912895880366666 [kcal/mol] +Sf298: 74.47047208983516 [cal/(mol-K)] +O 12.53914158 10.13228273 10.13228273 +O 10.58694557 11.33752956 11.33752956 +N 13.96777415 9.96536123 9.96536123 +N 14.58554918 10.83832538 10.83832538 +C 11.85858934 11.32114595 11.32114595 +H 11.82544806 11.29776728 11.29776728 +H 12.36559156 12.22472705 12.22472705 +H 10.10462021 10.55036844 10.55036844 +H 14.04728918 11.66859472 11.66859472 +""", +) + + +entry( + index = 855, + label = "C=COC(=C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.09623,0.0846496,-9.18715e-05,5.60453e-08,-1.42254e-11,-11467.5,47.4301], Tmin=(298.15,'K'), Tmax=(907.185,'K')), NASAPolynomial(coeffs=[3.71228,0.0458105,-2.76518e-05,8.85159e-09,-1.21979e-12,-13065.7,5.7922], Tmin=(907.185,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-97.6306,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.741277000268692 [kcal/mol] +Sf298: 79.50625579551587 [cal/(mol-K)] +O 12.19839381 12.95313989 12.95313989 +C 11.02778921 10.81754272 10.81754272 +C 11.30363346 12.16999864 12.16999864 +C 13.54579675 12.68414111 12.68414111 +C 10.69533849 12.71832525 12.71832525 +C 14.18729327 11.91378227 11.91378227 +H 11.93358865 10.21039764 10.21039764 +H 10.28435138 10.28794624 10.28794624 +H 10.64669159 10.93063892 10.93063892 +H 14.05460753 13.22963201 13.22963201 +H 13.68032348 11.38950376 11.38950376 +H 15.26010203 11.8160635 11.8160635 +H 10.9305293 13.7237727 13.7237727 +H 9.93398878 12.17107366 12.17107366 +""", +) + + +entry( + index = 856, + label = "COCOOC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04162,0.0841362,-0.000101634,6.96982e-08,-1.98363e-11,-59435.3,45.9287], Tmin=(298.15,'K'), Tmax=(824.647,'K')), NASAPolynomial(coeffs=[4.65598,0.041947,-2.48924e-05,7.65643e-09,-1.0273e-12,-60869.8,5.64487], Tmin=(824.647,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-495.503,'kJ/mol'), Cp0=(0.000350681,'J/(mol*K)'), CpInf=(0.00318906,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.60691590749441 [kcal/mol] +Sf298: 87.51399378596274 [cal/(mol-K)] +O 12.04379634 11.06353497 11.06353497 +O 14.17943301 11.07292411 11.07292411 +O 15.05330872 10.76074952 10.76074952 +O 16.82752373 11.04477646 11.04477646 +C 12.85896539 10.94191205 10.94191205 +C 10.67110514 11.28461545 11.28461545 +C 16.36578851 10.80244992 10.80244992 +H 12.75930751 9.95841332 9.95841332 +H 12.68075325 11.7500703 11.7500703 +H 10.55149476 12.19922226 12.19922226 +H 10.26008319 10.43410096 10.43410096 +H 10.14011784 11.38841202 11.38841202 +H 16.92092252 10.55706043 10.55706043 +""", +) + + +entry( + index = 857, + label = "NNCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45958,0.0658688,-7.60428e-05,5.03909e-08,-1.39045e-11,-5660.29,40.6675], Tmin=(298.15,'K'), Tmax=(847.77,'K')), NASAPolynomial(coeffs=[3.30476,0.033948,-1.95551e-05,5.96352e-09,-8.01222e-13,-6807.04,9.15164], Tmin=(847.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.368,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.633449305063454 [kcal/mol] +Sf298: 74.77366888047732 [cal/(mol-K)] +O 10.36997136 12.24364603 12.24364603 +N 12.96945199 11.81574146 11.81574146 +N 14.37928003 11.56770843 11.56770843 +C 12.12229086 10.69305271 10.69305271 +C 10.71695654 11.1012623 11.1012623 +H 12.49344415 10.10599011 10.10599011 +H 12.06352185 9.97382427 9.97382427 +H 12.75884275 12.61097949 12.61097949 +H 10.00271652 10.25430091 10.25430091 +H 14.60181938 10.90718284 10.90718284 +H 14.65682421 11.13217936 11.13217936 +""", +) + + +entry( + index = 858, + label = "CC(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30235,0.0756429,-8.3397e-05,5.28221e-08,-1.39769e-11,-51056.3,44.0063], Tmin=(298.15,'K'), Tmax=(877.089,'K')), NASAPolynomial(coeffs=[3.39146,0.0405546,-2.33884e-05,7.20971e-09,-9.75728e-13,-52405.9,7.89716], Tmin=(877.089,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-426.31,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.60083999220943 [kcal/mol] +Sf298: 77.04866421606104 [cal/(mol-K)] +O 12.49261372 10.02405345 10.02405345 +O 10.68973342 12.0716476 12.0716476 +C 12.34295276 11.27923785 11.27923785 +C 10.91902727 11.81011787 11.81011787 +C 13.41475985 12.28618673 12.28618673 +H 12.48125134 11.03149195 11.03149195 +H 10.79941319 12.72988975 12.72988975 +H 10.21362724 11.0575368 11.0575368 +H 13.30728643 12.55293429 12.55293429 +H 14.40356485 11.85293672 11.85293672 +H 13.34164971 13.20110334 13.20110334 +H 9.74453897 12.20243638 12.20243638 +H 12.20685553 10.17004099 10.17004099 +""", +) + + +entry( + index = 859, + label = "C=NC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.23736,0.0420439,-6.34062e-05,5.21333e-08,-1.70958e-11,22474.5,29.2849], Tmin=(298.15,'K'), Tmax=(744.139,'K')), NASAPolynomial(coeffs=[3.92878,0.0142736,-7.42705e-06,1.98113e-09,-2.46423e-13,21705.7,5.88808], Tmin=(744.139,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(186.879,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013789,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.715391371253034 [kcal/mol] +Sf298: 64.33665364927138 [cal/(mol-K)] +N 11.87442588 10.05563454 10.05563454 +N 13.86580777 11.2735799 11.2735799 +C 10.77701819 10.6193429 10.6193429 +C 12.8972839 10.77177356 10.77177356 +H 10.60398037 11.69472277 11.69472277 +H 9.9848633 9.98693837 9.98693837 +""", +) + + +entry( + index = 860, + label = "[O-]N=[NH+]C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96147,0.0811413,-0.000103021,7.21144e-08,-2.05409e-11,-24893.6,43.1596], Tmin=(298.15,'K'), Tmax=(833.227,'K')), NASAPolynomial(coeffs=[5.4741,0.035843,-2.14705e-05,6.86295e-09,-9.62202e-13,-26465.9,-0.63974], Tmin=(833.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-208.299,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.197602558547295 [kcal/mol] +Sf298: 81.06231903582552 [cal/(mol-K)] +O 11.90855856 12.73987167 12.73987167 +O 15.37681619 11.14993366 11.14993366 +N 13.31065471 11.20317296 11.20317296 +N 14.27526925 11.68575643 11.68575643 +C 12.01019302 11.85939054 11.85939054 +C 10.88618179 10.84378641 10.84378641 +H 11.94366764 12.41817466 12.41817466 +H 9.92815454 11.36252041 11.36252041 +H 10.98816277 10.27935422 10.27935422 +H 10.9058971 10.15193753 10.15193753 +H 13.58523349 10.51392446 10.51392446 +H 12.56191691 13.44544699 13.44544699 +""", +) + + +entry( + index = 861, + label = "NNC#N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71534,0.0499703,-7.54877e-05,6.09345e-08,-1.94195e-11,26007.2,31.3898], Tmin=(298.15,'K'), Tmax=(767.91,'K')), NASAPolynomial(coeffs=[4.93454,0.0153335,-7.83358e-06,2.20354e-09,-3.00195e-13,24985.9,1.06374], Tmin=(767.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(216.065,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001637,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.972461960503686 [kcal/mol] +Sf298: 66.88131428252127 [cal/(mol-K)] +N 11.84711672 10.95565307 10.95565307 +N 10.62735061 10.63843197 10.63843197 +N 13.97701822 11.02022077 11.02022077 +C 12.999603 10.96517213 10.96517213 +H 11.88211978 10.51097506 10.51097506 +H 10.82212507 9.9492863 9.9492863 +H 10.32017083 11.49041172 11.49041172 +""", +) + + +entry( + index = 862, + label = "NNOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8069,0.0722892,-8.97138e-05,6.11942e-08,-1.69511e-11,10169,41.184], Tmin=(298.15,'K'), Tmax=(854.889,'K')), NASAPolynomial(coeffs=[4.77219,0.0321529,-1.9299e-05,6.28967e-09,-8.97108e-13,8702,1.13882], Tmin=(854.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(83.1227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267112,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.983313881568733 [kcal/mol] +Sf298: 74.64113746913132 [cal/(mol-K)] +O 13.12121787 10.73273469 10.73273469 +N 11.91015341 11.64731715 11.64731715 +N 10.74234238 10.96076807 10.96076807 +C 14.11307188 11.47624545 11.47624545 +C 15.35675083 11.01011231 11.01011231 +H 13.79504454 12.45104213 12.45104213 +H 12.02452857 11.63956734 11.63956734 +H 15.65058679 10.03817147 10.03817147 +H 16.09024611 11.60465642 11.60465642 +H 10.55907736 10.96228849 10.96228849 +H 10.73590214 10.0044978 10.0044978 +""", +) + + +entry( + index = 863, + label = "CC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89859,0.071102,-9.73285e-05,7.2893e-08,-2.20361e-11,-40033.5,38.9644], Tmin=(298.15,'K'), Tmax=(794.25,'K')), NASAPolynomial(coeffs=[5.58826,0.0283584,-1.66003e-05,5.12914e-09,-7.05578e-13,-41381.6,-0.0243624], Tmin=(794.25,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-333.51,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.43875224290358 [kcal/mol] +Sf298: 79.32371073010283 [cal/(mol-K)] +O 11.38366743 10.19449954 10.19449954 +O 14.19375145 12.6061958 12.6061958 +C 10.86550778 11.95893203 11.95893203 +C 11.79502081 10.98832152 10.98832152 +C 13.23011649 10.99121416 10.99121416 +C 13.76421303 11.83870036 11.83870036 +H 10.59599561 11.54953845 11.54953845 +H 9.95731445 12.07250433 12.07250433 +H 11.32732693 12.93562989 12.93562989 +H 13.87788217 10.26594295 10.26594295 +""", +) + + +entry( + index = 864, + label = "CNOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2751,0.0621662,-9.00419e-05,7.12832e-08,-2.24946e-11,-4664.1,34.6114], Tmin=(298.15,'K'), Tmax=(771.987,'K')), NASAPolynomial(coeffs=[5.57088,0.0215147,-1.1058e-05,3.07784e-09,-4.07982e-13,-5875.56,-1.21075], Tmin=(771.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.1205,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215473,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.450653086196323 [kcal/mol] +Sf298: 73.05357995521273 [cal/(mol-K)] +O 12.74841329 11.10531426 11.10531426 +O 13.82993971 10.34173065 10.34173065 +N 11.81586403 11.57811259 11.57811259 +C 10.55432824 10.83766575 10.83766575 +H 10.71226641 9.83180526 9.83180526 +H 9.82936906 11.34783301 11.34783301 +H 10.1659233 10.7767257 10.7767257 +H 11.71888594 12.56942372 12.56942372 +H 14.37512741 11.08911404 11.08911404 +""", +) + + +entry( + index = 865, + label = "O=COC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28905,0.0503886,-8.13873e-05,6.76088e-08,-2.20459e-11,-26317.7,30.5987], Tmin=(298.15,'K'), Tmax=(750.062,'K')), NASAPolynomial(coeffs=[5.57776,0.0137706,-8.16127e-06,2.52792e-09,-3.55265e-13,-27347.8,-0.55518], Tmin=(750.062,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-218.623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.798310644044385 [kcal/mol] +Sf298: 69.96920410598088 [cal/(mol-K)] +O 12.0797399 9.9977219 9.9977219 +O 10.84085052 11.67400727 11.67400727 +N 14.21968503 10.66227129 10.66227129 +C 10.89022754 10.74324568 10.74324568 +C 13.19372914 10.38002985 10.38002985 +H 10.09504757 10.27128239 10.27128239 +""", +) + + +entry( + index = 866, + label = "1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0471151,0.0235813,-1.18499e-05,1.68209e-09,4.49115e-13,-16013.7,8.03772], Tmin=(298.15,'K'), Tmax=(898.24,'K')), NASAPolynomial(coeffs=[0.0244212,0.0240473,-1.39381e-05,4.20428e-09,-5.23493e-13,-16058.2,7.5241], Tmin=(898.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.551,'kJ/mol'), Cp0=(8.31451,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.97041031022752 [kcal/mol] +Sf298: 28.38940631649241 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00456269 1.64096739 12.58050145 +Pt 2.8216323 1.64104304 12.58516208 +Pt 5.65167552 1.64208035 12.59673402 +Pt 1.40871413 4.0890191 12.58050909 +Pt 4.25291205 4.10301158 12.63256878 +Pt 7.06129658 4.09761853 12.61973924 +Pt 2.8178872 6.54724034 12.59396153 +Pt 5.6523733 6.52598293 12.63381198 +Pt 8.48296306 6.54579213 12.5966501 +Pt -0.03363107 0.03565737 14.90855663 +Pt 2.82030914 0.03402858 14.92052835 +Pt 5.63819972 0.01629889 14.92787401 +Pt 1.39585425 2.4658593 14.92432546 +Pt 4.21423355 2.44881381 14.92003804 +Pt 7.06908818 2.44585789 14.90891691 +Pt 2.78634967 4.9187351 14.90869973 +Pt 5.63552013 4.92366613 15.02938889 +Pt 8.49713174 4.91842412 14.90942882 +N 5.80841576 4.81320926 17.19446743 +C 4.76839371 5.44318136 18.04887096 +H 5.00847325 5.29228582 19.10523357 +H 4.72672488 6.50756988 17.82481147 +H 3.80299125 4.9961339 17.81854043 +H 5.87361539 3.81513281 17.3856323 +H 6.72339809 5.21522462 17.38976748 + + The two lowest frequencies, 0.0 and 75.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 867, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.41605,0.0859128,-8.25049e-05,4.62108e-08,-1.11153e-11,-22991.1,49.6228], Tmin=(298.15,'K'), Tmax=(931.831,'K')), NASAPolynomial(coeffs=[2.05994,0.0538291,-3.08714e-05,9.27938e-09,-1.20943e-12,-24384.7,14.0815], Tmin=(931.831,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.726,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.590436082515104 [kcal/mol] +Sf298: 81.65717733418508 [cal/(mol-K)] +O 10.25215282 12.16504776 12.16504776 +C 12.35641337 10.94459444 10.94459444 +C 11.66940748 12.29661647 12.29661647 +C 16.13592285 12.02784625 12.02784625 +C 13.84895583 10.98655907 10.98655907 +C 14.65173517 12.05039932 12.05039932 +H 12.12134711 10.31779978 10.31779978 +H 11.90156118 10.43059892 10.43059892 +H 11.8664872 12.94185951 12.94185951 +H 12.03929534 12.80610755 12.80610755 +H 16.48645218 11.02951168 11.02951168 +H 16.67388222 12.34882594 12.34882594 +H 16.42329688 12.71816577 12.71816577 +H 14.29843521 10.02756343 10.02756343 +H 14.23357494 13.02183007 13.02183007 +H 9.85975491 11.77393569 11.77393569 +""", +) + + +entry( + index = 868, + label = "C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.42982,0.0479381,-5.63308e-05,3.78811e-08,-1.05977e-11,-13802.8,35.1957], Tmin=(298.15,'K'), Tmax=(837.318,'K')), NASAPolynomial(coeffs=[2.49405,0.024416,-1.41926e-05,4.33096e-09,-5.80523e-13,-14627.4,12.3152], Tmin=(837.318,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-115.634,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189592,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.486967094910195 [kcal/mol] +Sf298: 66.4729334568898 [cal/(mol-K)] +O 10.42393112 10.24439693 10.24439693 +C 12.18500978 11.8773412 11.8773412 +C 13.22473455 11.03946428 11.03946428 +C 10.77508858 11.4121101 11.4121101 +H 12.33523105 12.95155315 12.95155315 +H 13.06493117 9.96947552 9.96947552 +H 14.24455911 11.40019042 11.40019042 +H 10.01637978 12.22103017 12.22103017 +""", +) + + +entry( + index = 869, + label = "NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55766,0.0526482,-6.27025e-05,4.34336e-08,-1.2513e-11,-19704,36.0735], Tmin=(298.15,'K'), Tmax=(819.526,'K')), NASAPolynomial(coeffs=[2.83674,0.0263179,-1.45075e-05,4.22649e-09,-5.52209e-13,-20588.1,11.1226], Tmin=(819.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.685,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215444,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.96563238117109 [kcal/mol] +Sf298: 69.0869302757545 [cal/(mol-K)] +O 11.09329183 9.89690374 9.89690374 +N 13.53804725 11.41448339 11.41448339 +C 12.20880006 11.93971425 11.93971425 +C 11.01715215 11.0328455 11.0328455 +H 12.13619756 12.25379416 12.25379416 +H 12.04802451 12.85983188 12.85983188 +H 13.68431677 10.55915758 10.55915758 +H 13.61289365 11.14740782 11.14740782 +H 10.02702992 11.49457198 11.49457198 +""", +) + + +entry( + index = 870, + label = "O=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.32587,0.0497451,-6.18092e-05,4.35802e-08,-1.26545e-11,-42957,34.8256], Tmin=(298.15,'K'), Tmax=(815.642,'K')), NASAPolynomial(coeffs=[3.03649,0.0234511,-1.34599e-05,4.06719e-09,-5.4518e-13,-43831.9,10.0473], Tmin=(815.642,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-357.89,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189617,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.27701057917908 [kcal/mol] +Sf298: 67.5927465251658 [cal/(mol-K)] +O 13.25797727 10.82674296 10.82674296 +O 10.83125807 9.59925595 9.59925595 +C 12.18078928 11.28749935 11.28749935 +C 10.903827 10.52052156 10.52052156 +H 11.97400287 12.34986462 12.34986462 +H 12.42146554 11.22329055 11.22329055 +H 10.02653184 10.84612277 10.84612277 +H 12.91335935 10.09537235 10.09537235 +""", +) + + +entry( + index = 871, + label = "O=C(O)OOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.06655,0.092743,-0.000136987,1.01353e-07,-2.94583e-11,-119166,44.2031], Tmin=(298.15,'K'), Tmax=(827.999,'K')), NASAPolynomial(coeffs=[9.21061,0.0286018,-2.07883e-05,7.79522e-09,-1.21001e-12,-121365,-17.3455], Tmin=(827.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-991.868,'kJ/mol'), Cp0=(0.00034477,'J/(mol*K)'), CpInf=(0.00241388,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -233.06392750135515 [kcal/mol] +Sf298: 86.29748693102754 [cal/(mol-K)] +O 12.89883597 10.05106296 10.05106296 +O 14.08862625 9.9849404 9.9849404 +O 10.90537855 10.85923296 10.85923296 +O 16.07797254 10.75456156 10.75456156 +O 12.15956344 11.62134588 11.62134588 +O 14.82501433 11.78662369 11.78662369 +C 11.99382349 10.94151213 10.94151213 +C 14.99159969 10.95872981 10.95872981 +H 10.26227757 11.49849169 11.49849169 +H 16.71845087 11.44423167 11.44423167 +""", +) + + +entry( + index = 872, + label = "CC(O)=CC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7922,0.0773391,-9.48311e-05,6.54883e-08,-1.86123e-11,-43233.4,42.6524], Tmin=(298.15,'K'), Tmax=(830.49,'K')), NASAPolynomial(coeffs=[4.62833,0.0367825,-2.15798e-05,6.68706e-09,-9.11615e-13,-44632.1,3.59218], Tmin=(830.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-360.747,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.75855007875184 [kcal/mol] +Sf298: 80.33333544610579 [cal/(mol-K)] +O 11.99831112 13.49332297 13.49332297 +O 14.90407131 10.3975912 10.3975912 +C 10.88636652 11.50579125 11.50579125 +C 12.15228665 12.28867644 12.28867644 +C 13.41062492 11.93651051 11.93651051 +C 13.75684415 10.71076892 10.71076892 +H 10.4631597 11.25834582 11.25834582 +H 11.04009501 10.57883 10.57883 +H 10.14543635 12.10322969 12.10322969 +H 14.22443204 12.61258259 12.61258259 +H 12.91811514 10.03402577 10.03402577 +H 11.06714719 13.63223261 13.63223261 +""", +) + + +entry( + index = 873, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.44242,0.0295446,-3.32877e-05,2.3164e-08,-6.82618e-12,4976.43,28.439], Tmin=(298.15,'K'), Tmax=(803.189,'K')), NASAPolynomial(coeffs=[1.30195,0.0158786,-7.76818e-06,1.98431e-09,-2.34464e-13,4535.54,15.8002], Tmin=(803.189,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.8854,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.142762434450107 [kcal/mol] +Sf298: 55.12211241436687 [cal/(mol-K)] +C 11.98364439 11.02326716 11.02326716 +C 10.66740543 10.90283317 10.90283317 +H 12.43058296 11.92285502 11.92285502 +H 12.66721888 10.22850742 10.22850742 +H 9.98817722 11.70141399 11.70141399 +H 10.21870998 10.00360228 10.00360228 +""", +) + + +entry( + index = 874, + label = "CC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06532,0.0567846,-6.39842e-05,4.19303e-08,-1.14832e-11,11970.5,37.6191], Tmin=(298.15,'K'), Tmax=(853.759,'K')), NASAPolynomial(coeffs=[2.67966,0.0298648,-1.66813e-05,4.98823e-09,-6.6423e-13,10989.7,10.8121], Tmin=(853.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.3269,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241304,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.01504028638918 [kcal/mol] +Sf298: 68.7250464400702 [cal/(mol-K)] +N 13.85333369 11.21735478 11.21735478 +N 13.0480506 12.23774191 12.23774191 +C 11.09052631 10.69663104 10.69663104 +C 11.79102959 12.00007226 12.00007226 +H 11.44247182 9.89972805 9.89972805 +H 11.26362641 10.35541447 10.35541447 +H 10.01634883 10.7999282 10.7999282 +H 11.20206433 12.85282129 12.85282129 +H 13.57617544 10.27228672 10.27228672 +H 14.81209272 11.40190704 11.40190704 +""", +) + + +entry( + index = 875, + label = "CN=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20863,0.0710757,-9.41117e-05,6.77843e-08,-1.97605e-11,-30523.6,39.989], Tmin=(298.15,'K'), Tmax=(817.512,'K')), NASAPolynomial(coeffs=[5.2484,0.0296963,-1.81871e-05,5.86894e-09,-8.26353e-13,-31906.4,0.892675], Tmin=(817.512,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.712,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241271,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.688092773840076 [kcal/mol] +Sf298: 78.03735658834428 [cal/(mol-K)] +O 14.94397741 10.27607635 10.27607635 +O 14.86446642 11.17548926 11.17548926 +N 12.13608077 10.38371417 10.38371417 +N 12.99345093 11.24920227 11.24920227 +C 10.76666394 10.82308508 10.82308508 +C 14.34191374 10.87383285 10.87383285 +H 10.20067161 10.7618856 10.7618856 +H 10.33467224 10.09404068 10.09404068 +H 10.72938552 11.83141947 11.83141947 +H 15.8738871 10.1319974 10.1319974 +""", +) + + +entry( + index = 876, + label = "CNCC", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75262,0.0608077,-5.27705e-05,2.83296e-08,-6.82531e-12,-3483.79,41.8873], Tmin=(298.15,'K'), Tmax=(911.588,'K')), NASAPolynomial(coeffs=[0.441616,0.0423987,-2.24708e-05,6.16478e-09,-7.45064e-13,-4248.27,22.0419], Tmin=(911.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.7145,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318824,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.600270957657061 [kcal/mol] +Sf298: 72.5772740257951 [cal/(mol-K)] +N 11.80401467 12.30734433 12.30734433 +C 13.11645168 12.11807307 12.11807307 +C 13.99558148 10.98438679 10.98438679 +C 10.85296243 11.21117601 11.21117601 +H 13.65890812 13.06455713 13.06455713 +H 12.94680512 11.96059947 11.96059947 +H 13.54029083 10.00142775 10.00142775 +H 14.96685347 10.97657912 10.97657912 +H 14.17726117 11.12441129 11.12441129 +H 10.65074254 11.0969709 11.0969709 +H 9.91266856 11.47000771 11.47000771 +H 11.17938787 10.23391275 10.23391275 +H 11.92467704 12.49076136 12.49076136 +""", +) + + +entry( + index = 877, + label = "NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01229,0.0469636,-6.63047e-05,5.04896e-08,-1.52655e-11,3717.22,31.7542], Tmin=(298.15,'K'), Tmax=(803.467,'K')), NASAPolynomial(coeffs=[4.19035,0.0160843,-8.65605e-06,2.65652e-09,-3.82232e-13,2720.5,3.18729], Tmin=(803.467,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.4024,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016371,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.360372662961261 [kcal/mol] +Sf298: 63.10645458134234 [cal/(mol-K)] +O 10.21783774 10.44303523 10.44303523 +N 11.23451185 11.52603596 11.52603596 +N 12.46379654 11.06968704 11.06968704 +H 10.85171763 12.14395694 12.14395694 +H 12.91235087 10.53075585 10.53075585 +H 12.3818839 10.4839609 10.4839609 +H 10.0817761 10.08719537 10.08719537 +""", +) + + +entry( + index = 878, + label = "C=COC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.19236,0.0921468,-0.000102714,6.49285e-08,-1.71256e-11,-47264.8,51.0025], Tmin=(298.15,'K'), Tmax=(877.15,'K')), NASAPolynomial(coeffs=[4.19543,0.0493344,-2.94978e-05,9.27885e-09,-1.26395e-12,-48911.6,6.94283], Tmin=(877.15,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-395.135,'kJ/mol'), Cp0=(0.000348757,'J/(mol*K)'), CpInf=(0.00370551,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.43122398826283 [kcal/mol] +Sf298: 89.14449712357157 [cal/(mol-K)] +O 13.35070809 11.30009479 11.30009479 +O 12.83505936 12.769768 12.769768 +C 11.05482168 11.46284613 11.46284613 +C 10.70266746 10.83937381 10.83937381 +C 12.48093685 11.9432501 11.9432501 +C 14.70497289 11.61202828 11.61202828 +C 15.56216547 11.0394436 11.0394436 +H 10.87465881 10.74388471 10.74388471 +H 10.41816386 12.32279349 12.32279349 +H 10.89398818 11.53537196 11.53537196 +H 9.643099 10.57767726 10.57767726 +H 11.28037704 9.93469877 9.93469877 +H 14.96498716 12.32853302 12.32853302 +H 16.61289452 11.28050818 11.28050818 +H 15.2420046 10.3301554 10.3301554 +""", +) + + +entry( + index = 879, + label = "CN=NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16485,0.0659252,-8.36643e-05,5.89415e-08,-1.69273e-11,13938.3,38.8788], Tmin=(298.15,'K'), Tmax=(827.107,'K')), NASAPolynomial(coeffs=[4.40504,0.0293168,-1.72744e-05,5.43074e-09,-7.53481e-13,12686.1,3.7952], Tmin=(827.107,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(114.862,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.38959868874206 [kcal/mol] +Sf298: 74.05464307325941 [cal/(mol-K)] +O 14.53319757 10.71913938 10.71913938 +N 13.67830294 11.39980499 11.39980499 +N 12.05193282 10.96178483 10.96178483 +N 12.34257677 11.33687001 11.33687001 +C 10.6172915 11.0139948 11.0139948 +H 10.44541918 11.71887228 11.71887228 +H 10.29611035 10.02820062 10.02820062 +H 10.03550861 11.31357782 11.31357782 +H 13.895368 11.06952929 11.06952929 +H 13.89396141 10.52555349 10.52555349 +""", +) + + +entry( + index = 880, + label = "C=CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.03296,0.0950347,-9.29177e-05,5.21625e-08,-1.24789e-11,-21933.5,52.0568], Tmin=(298.15,'K'), Tmax=(938.707,'K')), NASAPolynomial(coeffs=[2.56954,0.058373,-3.43266e-05,1.05457e-08,-1.39382e-12,-23548.4,11.1], Tmin=(938.707,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-185.244,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422251,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.20973044631132 [kcal/mol] +Sf298: 84.09185925945376 [cal/(mol-K)] +O 13.88587122 12.98374368 12.98374368 +C 15.41946118 11.37006079 11.37006079 +C 12.90632581 10.85854419 10.85854419 +C 16.55861489 12.33251306 12.33251306 +C 14.03986629 11.8670141 11.8670141 +C 11.46588219 11.27223314 11.27223314 +C 10.95196713 12.44810172 12.44810172 +H 15.58819869 10.38800789 10.38800789 +H 15.3701923 11.17598269 11.17598269 +H 13.12131691 10.04448913 10.04448913 +H 13.03429347 10.3781544 10.3781544 +H 16.60681263 12.52650503 12.52650503 +H 17.51467874 11.9124202 11.9124202 +H 16.4179242 13.29070777 13.29070777 +H 10.77392197 10.45881987 10.45881987 +H 11.56113918 13.3051469 13.3051469 +H 9.87620594 12.55920494 12.55920494 +""", +) + + +entry( + index = 881, + label = "NC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1089,0.0594044,-8.82378e-05,6.98246e-08,-2.19095e-11,-5416.11,33.2767], Tmin=(298.15,'K'), Tmax=(775.612,'K')), NASAPolynomial(coeffs=[5.65616,0.0193592,-1.0794e-05,3.26025e-09,-4.54599e-13,-6620.68,-2.21233], Tmin=(775.612,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-45.2972,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.063874098691842 [kcal/mol] +Sf298: 70.78297865186046 [cal/(mol-K)] +O 15.14546122 10.90844015 10.90844015 +N 10.32976996 10.60793289 10.60793289 +C 11.55057651 11.17910068 11.17910068 +C 12.70827172 10.52755777 10.52755777 +C 13.9663014 10.82395629 10.82395629 +H 11.50774515 12.22668084 12.22668084 +H 9.49312292 11.12982685 11.12982685 +H 10.24784777 9.64240484 9.64240484 +""", +) + + +entry( + index = 882, + label = "C=CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09232,0.0660651,-6.5565e-05,3.75888e-08,-9.18933e-12,14710.9,43.6793], Tmin=(298.15,'K'), Tmax=(922.445,'K')), NASAPolynomial(coeffs=[1.87471,0.0401901,-2.34891e-05,7.17963e-09,-9.47806e-13,13610.1,15.3736], Tmin=(922.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.411,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292977,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.628859208959206 [kcal/mol] +Sf298: 74.43017186795606 [cal/(mol-K)] +N 11.77594337 12.13787917 12.13787917 +C 12.64440883 11.1086604 11.1086604 +C 14.00066171 11.03562061 11.03562061 +C 14.40610103 11.71665373 11.71665373 +C 10.63018737 11.78839093 11.78839093 +H 12.17749965 10.10770182 10.10770182 +H 12.78867169 11.3525381 11.3525381 +H 14.67987914 10.32966286 10.32966286 +H 13.76468386 12.43161457 12.43161457 +H 15.40542973 11.58527068 11.58527068 +H 10.26432163 10.75196546 10.75196546 +H 9.95908089 12.54510784 12.54510784 +""", +) + + +entry( + index = 883, + label = "O=CCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.11724,0.0737122,-8.22183e-05,5.19089e-08,-1.36968e-11,-62876.3,44.3462], Tmin=(298.15,'K'), Tmax=(874.815,'K')), NASAPolynomial(coeffs=[3.30281,0.0397872,-2.40529e-05,7.58616e-09,-1.0314e-12,-64174.6,9.54063], Tmin=(874.815,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-524.474,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292997,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -122.13289640739079 [kcal/mol] +Sf298: 78.76573855067062 [cal/(mol-K)] +O 11.86352911 10.20568962 10.20568962 +O 10.27576234 11.76735243 11.76735243 +O 12.72228643 12.99675367 12.99675367 +C 12.86848987 10.66321437 10.66321437 +C 10.55517708 10.79584668 10.79584668 +C 13.28087094 12.12112403 12.12112403 +H 12.61562423 10.48963713 10.48963713 +H 13.76320058 10.06040987 10.06040987 +H 10.47234525 11.1919023 11.1919023 +H 9.83919014 9.98997003 9.98997003 +H 14.17632415 12.35365 12.35365 +H 10.92781284 12.47960473 12.47960473 +""", +) + + +entry( + index = 884, + label = "CN=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.37209,0.0540995,-6.84839e-05,5.02422e-08,-1.51634e-11,15397.1,34.3163], Tmin=(298.15,'K'), Tmax=(792.591,'K')), NASAPolynomial(coeffs=[3.432,0.024811,-1.30607e-05,3.6296e-09,-4.62418e-13,14476.9,7.66343], Tmin=(792.591,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(127.367,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215437,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.94810884530882 [kcal/mol] +Sf298: 68.15410946692144 [cal/(mol-K)] +N 12.08691168 10.85256371 10.85256371 +C 10.84360236 11.0874521 11.0874521 +C 14.41733555 10.67409271 10.67409271 +C 13.18771027 10.76305107 10.76305107 +H 10.14334424 10.28347431 10.28347431 +H 10.40312066 12.02140557 12.02140557 +H 10.99738551 11.14163595 11.14163595 +H 15.02351998 11.56248488 11.56248488 +H 14.83121008 9.71809705 9.71809705 +""", +) + + +entry( + index = 885, + label = "C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.26978,0.0579565,-9.74166e-05,8.43042e-08,-2.84176e-11,8615.38,28.7043], Tmin=(298.15,'K'), Tmax=(732.265,'K')), NASAPolynomial(coeffs=[6.83662,0.0136737,-6.70266e-06,1.71372e-09,-2.19685e-13,7428.22,-7.87808], Tmin=(732.265,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.0315,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163801,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.078523872530234 [kcal/mol] +Sf298: 69.75768851818637 [cal/(mol-K)] +O 15.6915563 10.25700024 10.25700024 +C 10.66575453 10.2898817 10.2898817 +C 11.97420473 10.25669844 10.25669844 +C 13.24529166 10.21144188 10.21144188 +C 14.5183575 10.24839839 10.24839839 +H 10.16567141 10.53455416 10.53455416 +H 10.05188292 10.0806206 10.0806206 +""", +) + + +entry( + index = 886, + label = "[O-]N=[NH+]C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.88754,0.054714,-8.11495e-05,6.34693e-08,-1.97506e-11,-17037.6,33.5128], Tmin=(298.15,'K'), Tmax=(777.526,'K')), NASAPolynomial(coeffs=[5.14216,0.0185495,-1.1381e-05,3.64826e-09,-5.1614e-13,-18130.8,1.36751], Tmin=(777.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.86,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163762,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.339594361480714 [kcal/mol] +Sf298: 71.50331931178742 [cal/(mol-K)] +O 10.75992135 12.92242097 12.92242097 +O 14.28550633 10.96589048 10.96589048 +N 12.12229178 11.0729215 11.0729215 +N 13.34689751 11.72704108 11.72704108 +C 10.89473104 11.738621 11.738621 +H 12.15105081 10.06673198 10.06673198 +H 10.0564966 11.02409772 11.02409772 +""", +) + + +entry( + index = 887, + label = "OC(=O)ON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4226,0.0705445,-9.57182e-05,6.77848e-08,-1.91664e-11,-51552.6,40.1533], Tmin=(298.15,'K'), Tmax=(842.797,'K')), NASAPolynomial(coeffs=[5.76978,0.0269163,-1.80689e-05,6.36255e-09,-9.46565e-13,-53102,-2.62242], Tmin=(842.797,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.751,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215445,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.6781049735978 [kcal/mol] +Sf298: 75.48756255874017 [cal/(mol-K)] +O 13.27808943 11.72496732 11.72496732 +O 11.16379971 12.20335191 12.20335191 +O 11.74033094 9.98992469 9.98992469 +N 14.31889595 10.71944893 10.71944893 +C 12.03084341 11.15676987 11.15676987 +C 15.44773904 11.30774133 11.30774133 +H 15.57495854 12.38734161 12.38734161 +H 16.30816765 10.64964524 10.64964524 +H 10.27884544 11.80892995 11.80892995 +""", +) + + +entry( + index = 888, + label = "O=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0663337,0.0585559,-0.000113576,1.0807e-07,-3.9396e-11,-1266.65,21.8867], Tmin=(298.15,'K'), Tmax=(683.718,'K')), NASAPolynomial(coeffs=[8.54244,0.00819037,-3.07768e-06,3.25021e-10,1.76013e-15,-2443.82,-16.3724], Tmin=(683.718,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.18397,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137925,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.0060296801239663 [kcal/mol] +Sf298: 69.13696772600068 [cal/(mol-K)] +O 9.97528618 10.40915836 10.40915836 +O 16.19023145 10.20865881 10.20865881 +C 12.44202772 10.33623157 10.33623157 +C 13.72745766 10.29327268 10.29327268 +C 11.16048474 10.37843325 10.37843325 +C 15.00687507 10.25321299 10.25321299 +""", +) + + +entry( + index = 889, + label = "CCCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51232,0.0688873,-5.93975e-05,3.03151e-08,-6.82645e-12,2194.6,45.631], Tmin=(298.15,'K'), Tmax=(964.959,'K')), NASAPolynomial(coeffs=[0.580579,0.0477744,-2.65757e-05,7.63769e-09,-9.50782e-13,1211.79,21.2428], Tmin=(964.959,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.0134,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.838511182436676 [kcal/mol] +Sf298: 75.65089222729402 [cal/(mol-K)] +N 13.51984021 11.21915707 11.21915707 +C 11.84546424 12.20658742 12.20658742 +C 12.88258029 11.09212728 11.09212728 +C 10.69634058 12.18428899 12.18428899 +C 14.7718596 11.41827474 11.41827474 +H 12.36397151 13.17138336 13.17138336 +H 11.45043001 12.10806514 12.10806514 +H 13.6192488 11.10552946 11.10552946 +H 12.3751849 10.12059507 10.12059507 +H 11.06791115 12.30554734 12.30554734 +H 9.98348315 12.98613118 12.98613118 +H 10.15612718 11.23415958 11.23415958 +H 15.26326583 11.53137988 11.53137988 +H 15.40839921 11.4815689 11.4815689 +""", +) + + +entry( + index = 890, + label = "NCNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17311,0.0657725,-8.37103e-05,5.90537e-08,-1.69535e-11,3185.81,39.629], Tmin=(298.15,'K'), Tmax=(828.41,'K')), NASAPolynomial(coeffs=[4.46,0.028915,-1.69709e-05,5.34365e-09,-7.44368e-13,1921.17,4.24077], Tmin=(828.41,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.4505,'kJ/mol'), Cp0=(0.000344735,'J/(mol*K)'), CpInf=(0.00241323,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.003417249816879 [kcal/mol] +Sf298: 75.35946300547378 [cal/(mol-K)] +O 14.86969737 12.70524268 12.70524268 +N 13.32235081 11.68620898 11.68620898 +N 10.98264469 11.85529141 11.85529141 +N 13.8697746 11.98395885 11.98395885 +C 12.0586895 10.96833694 10.96833694 +H 12.13724149 10.15580341 10.15580341 +H 11.94384801 10.53427423 10.53427423 +H 13.69647913 12.15938743 12.15938743 +H 10.65815286 12.43772995 12.43772995 +H 10.19319461 11.32193584 11.32193584 +""", +) + + +entry( + index = 891, + label = "ONC(O)C", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.08854,0.0764839,-9.25072e-05,6.22573e-08,-1.7123e-11,-30272.6,42.6703], Tmin=(298.15,'K'), Tmax=(858.123,'K')), NASAPolynomial(coeffs=[4.67704,0.0356191,-2.10657e-05,6.74759e-09,-9.48939e-13,-31776.8,1.72388], Tmin=(858.123,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-253.27,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0029302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.22409250972863 [kcal/mol] +Sf298: 76.66181232411125 [cal/(mol-K)] +O 11.88402174 13.08364406 13.08364406 +O 9.97697357 11.82985995 11.82985995 +N 10.66093233 11.19657517 11.19657517 +C 11.99946774 11.77476752 11.77476752 +C 12.92196408 11.77238311 11.77238311 +H 12.4414822 11.15323356 11.15323356 +H 12.54300698 12.42325715 12.42325715 +H 13.90242234 12.15143794 12.15143794 +H 13.04875724 10.76059472 10.76059472 +H 10.75059718 10.20840938 10.20840938 +H 11.17497659 13.53259172 13.53259172 +H 10.49449514 11.64755532 11.64755532 +""", +) + + +entry( + index = 892, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7297,0.0431623,-5.36225e-05,3.39697e-08,-8.58625e-12,10571.1,9.2212], Tmin=(298.15,'K'), Tmax=(924.959,'K')), NASAPolynomial(coeffs=[3.02492,0.0182766,-1.32657e-05,4.88268e-09,-7.24617e-13,9506.55,-18.0927], Tmin=(924.959,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(86.6177,'kJ/mol'), Cp0=(5.66544e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.384057053127638 [kcal/mol] +Sf298: 8.811222904615661 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00158582 1.64130959 12.58864995 +Pt 2.84953855 1.66022086 12.62525057 +Pt 5.63359944 1.63008795 12.61176046 +Pt 1.36913206 4.10500232 12.65491203 +Pt 4.22223788 4.08064398 12.61411596 +Pt 7.06681033 4.08455781 12.60672084 +Pt 2.8155006 6.53844691 12.59418543 +Pt 5.66016184 6.54818122 12.58072087 +Pt 8.48058726 6.51120632 12.63650801 +Pt -0.0314123 0.00565148 14.90444463 +Pt 2.82542576 0.04100113 14.91754039 +Pt 5.62488912 -0.04501128 14.93091314 +Pt 1.43482412 2.43804503 14.93440131 +Pt 4.22205728 2.44038943 15.22387447 +Pt 7.1054299 2.36513833 14.91328209 +Pt 2.76112694 4.90842692 14.93384361 +Pt 5.56865043 4.9906668 14.90478123 +Pt 8.43626426 4.8698319 15.18103944 +C 6.41604892 3.98280836 17.2128685 +C 7.579876 4.69937767 16.9731279 +C 5.80433912 3.33076216 16.07184897 +H 5.95292803 3.96104913 18.19820712 +H 8.04815146 5.24993652 17.7890366 +""", +) + + +entry( + index = 893, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.633211,0.0307128,-4.28008e-05,3.16429e-08,-9.42125e-12,-22010.7,1.14974], Tmin=(298.15,'K'), Tmax=(790.729,'K')), NASAPolynomial(coeffs=[2.84603,0.0131127,-9.41388e-06,3.49431e-09,-5.2173e-13,-22560.9,-14.8187], Tmin=(790.729,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.801,'kJ/mol'), Cp0=(1.49728e-05,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.0398440356717 [kcal/mol] +Sf298: 10.044915077275304 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02142069 1.64784143 12.64001965 +Pt 2.81798271 1.62700126 12.56772644 +Pt 5.68638476 1.64918457 12.6116476 +Pt 1.43542439 4.08521364 12.57896016 +Pt 4.2713462 4.09985802 12.61165182 +Pt 7.08490918 4.09033278 12.62218965 +Pt 2.84174489 6.54455859 12.59934615 +Pt 5.66316773 6.51339152 12.64008614 +Pt 8.5026097 6.55625671 12.57902786 +Pt 0.0174884 0.01005265 14.94003524 +Pt 2.84081633 -0.0010742 14.92274629 +Pt 5.68776441 0.02019818 14.92025486 +Pt 1.41950588 2.46072774 14.92264214 +Pt 4.19693602 2.42310152 14.85498102 +Pt 7.09296461 2.49433594 15.11861992 +Pt 2.86140807 4.91549075 14.92019213 +Pt 5.70667446 4.89539989 15.11869943 +Pt 8.57445583 4.95030327 14.86715705 +O 5.44780881 3.1451448 17.49427266 +C 6.38953001 3.68893126 16.65286824 +H 7.20318221 4.15863906 17.21346578 +H 5.70456316 3.29345387 18.41968093 +""", +) + + +entry( + index = 894, + label = "OCON=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12471,0.0615693,-9.19731e-05,7.2692e-08,-2.27922e-11,-40003.4,34.9246], Tmin=(298.15,'K'), Tmax=(774.739,'K')), NASAPolynomial(coeffs=[5.90217,0.0201267,-1.17355e-05,3.64795e-09,-5.12709e-13,-41247.1,-1.75184], Tmin=(774.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-332.831,'kJ/mol'), Cp0=(0.000344741,'J/(mol*K)'), CpInf=(0.00189593,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -76.66930668405794 [kcal/mol] +Sf298: 74.87814171844745 [cal/(mol-K)] +O 12.65052556 10.65330385 10.65330385 +O 10.6001519 10.97180463 10.97180463 +O 14.70470673 10.87399057 10.87399057 +N 13.69113559 11.46274161 11.46274161 +C 11.39660115 11.35105115 11.35105115 +H 10.92461265 11.11610566 11.11610566 +H 11.57144605 12.42268395 12.42268395 +H 10.32655376 10.05135044 10.05135044 +""", +) + + +entry( + index = 895, + label = "COCOOC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15014,0.0804864,-8.86188e-05,5.78103e-08,-1.60297e-11,-38911,45.6526], Tmin=(298.15,'K'), Tmax=(835.483,'K')), NASAPolynomial(coeffs=[3.1936,0.0453257,-2.54899e-05,7.43503e-09,-9.55381e-13,-40138,11.5436], Tmin=(835.483,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.063,'kJ/mol'), Cp0=(0.000344717,'J/(mol*K)'), CpInf=(0.00344749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.02191772356582 [kcal/mol] +Sf298: 84.53039788782277 [cal/(mol-K)] +O 14.57270089 10.86392965 10.86392965 +O 12.42667102 11.70300781 11.70300781 +O 11.81081883 10.59261499 10.59261499 +C 13.70168862 11.90800307 11.90800307 +C 15.84934206 10.94953 10.94953 +C 10.44225338 10.95666438 10.95666438 +H 13.67080147 11.98313134 11.98313134 +H 14.00681836 12.86957226 12.86957226 +H 9.94796141 11.02518981 11.02518981 +H 10.01034501 10.13201222 10.13201222 +H 10.32672617 11.89547586 11.89547586 +H 15.76077431 10.91718534 10.91718534 +H 16.37955165 11.8682642 11.8682642 +H 16.42069481 10.08759183 10.08759183 +""", +) + + +entry( + index = 896, + label = "[O-]N=[NH+]C=CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14726,0.0764118,-8.93139e-05,5.83854e-08,-1.57621e-11,6031.9,43.692], Tmin=(298.15,'K'), Tmax=(864.619,'K')), NASAPolynomial(coeffs=[4.08735,0.0383164,-2.32242e-05,7.42748e-09,-1.02814e-12,4607.92,5.16249], Tmin=(864.619,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.5184,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292986,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.92132613767505 [kcal/mol] +Sf298: 78.20375524630377 [cal/(mol-K)] +O 14.87859422 10.40180371 10.40180371 +N 14.16197057 12.44822438 12.44822438 +N 15.20123902 11.58285222 11.58285222 +C 10.59873601 11.02917131 11.02917131 +C 12.09310802 11.0913165 11.0913165 +C 12.77458445 12.24509457 12.24509457 +H 10.15362201 12.00746842 12.00746842 +H 10.28677281 10.34817122 10.34817122 +H 10.17240677 10.63340858 10.63340858 +H 12.62169739 10.16420146 10.16420146 +H 12.24907523 13.18110758 13.18110758 +H 14.50783354 13.38989537 13.38989537 +""", +) + + +entry( + index = 897, + label = "NC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06967,0.0648755,-8.25101e-05,5.85994e-08,-1.69737e-11,-18408.8,38.4263], Tmin=(298.15,'K'), Tmax=(821.626,'K')), NASAPolynomial(coeffs=[4.34432,0.0287821,-1.66175e-05,5.13537e-09,-7.06234e-13,-19627.1,4.11455], Tmin=(821.626,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241356,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.90818089339727 [kcal/mol] +Sf298: 73.70719594355083 [cal/(mol-K)] +O 14.75752134 12.63544025 12.63544025 +N 10.71199246 11.61521179 11.61521179 +C 13.07596615 11.06294008 11.06294008 +C 12.01664204 11.90328557 11.90328557 +C 14.42967571 11.51107919 11.51107919 +H 12.93698665 10.03855478 10.03855478 +H 12.21056611 12.91838494 12.91838494 +H 15.21308276 10.74096364 10.74096364 +H 10.41881554 10.69896688 10.69896688 +H 9.99857794 12.30052343 12.30052343 +""", +) + + +entry( + index = 898, + label = "CC(=CN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68289,0.0765162,-9.70106e-05,6.90537e-08,-2.00109e-11,-19411.4,40.9032], Tmin=(298.15,'K'), Tmax=(823.722,'K')), NASAPolynomial(coeffs=[5.17038,0.0335263,-1.87287e-05,5.69983e-09,-7.83707e-13,-20870,-0.0922271], Tmin=(823.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-162.594,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292995,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.452593846348215 [kcal/mol] +Sf298: 77.4721769253857 [cal/(mol-K)] +O 13.43809097 13.21436456 13.21436456 +N 10.58593698 10.80324673 10.80324673 +C 13.69390326 10.87410463 10.87410463 +C 12.74321904 12.01610855 12.01610855 +C 11.4012421 11.96414501 11.96414501 +H 13.1854903 9.95823963 9.95823963 +H 14.2248792 10.67514361 10.67514361 +H 14.44660504 11.11082944 11.11082944 +H 10.83009899 12.87955806 12.87955806 +H 9.78532897 10.92134621 10.92134621 +H 11.08322798 9.96617867 9.96617867 +H 12.80291317 13.93830484 13.93830484 +""", +) + + +entry( + index = 899, + label = "CC(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7443,0.0916105,-0.000115708,7.90751e-08,-2.18935e-11,-103556,47.2315], Tmin=(298.15,'K'), Tmax=(853.969,'K')), NASAPolynomial(coeffs=[6.25388,0.0400946,-2.5219e-05,8.43296e-09,-1.21284e-12,-105435,-4.09205], Tmin=(853.969,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-862.751,'kJ/mol'), Cp0=(0.000345121,'J/(mol*K)'), CpInf=(0.00318808,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -202.25281781025407 [kcal/mol] +Sf298: 85.4886096127953 [cal/(mol-K)] +O 12.90432449 11.45856875 11.45856875 +O 11.05370941 10.30806527 10.30806527 +O 15.07295814 11.48946434 11.48946434 +O 13.84677775 10.20596673 10.20596673 +C 11.54443035 10.96372478 10.96372478 +C 10.73031489 12.16558839 12.16558839 +C 13.91666286 10.96622081 10.96622081 +H 11.63436183 10.20927426 10.20927426 +H 10.71242094 12.92268432 12.92268432 +H 11.16353629 12.61256602 12.61256602 +H 9.70867923 11.85478673 11.85478673 +H 10.89934813 10.9611932 10.9611932 +H 15.78142763 11.13485116 11.13485116 +""", +) + + +entry( + index = 900, + label = "COCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1893,0.078583,-8.38449e-05,5.32328e-08,-1.44604e-11,-63182.7,46.0935], Tmin=(298.15,'K'), Tmax=(846.819,'K')), NASAPolynomial(coeffs=[2.746,0.045818,-2.57971e-05,7.52624e-09,-9.64486e-13,-64357.1,13.789], Tmin=(846.819,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-526.96,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00344663,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -122.37880414082949 [kcal/mol] +Sf298: 84.18314752392065 [cal/(mol-K)] +O 14.16381535 11.84772206 11.84772206 +O 11.9732005 12.31215843 12.31215843 +O 16.45011432 11.60095088 11.60095088 +C 12.91408857 11.37548356 11.37548356 +C 15.25704538 11.02318019 11.02318019 +C 10.63396231 11.95706635 11.95706635 +H 12.89198722 11.31398139 11.31398139 +H 12.7023644 10.37288181 10.37288181 +H 15.19942406 10.03652566 10.03652566 +H 15.23768248 10.91235911 10.91235911 +H 9.99549977 12.7300271 12.7300271 +H 10.49297012 11.92458714 11.92458714 +H 10.35648487 10.98363758 10.98363758 +H 16.53483208 12.47419444 12.47419444 +""", +) + + +entry( + index = 901, + label = "CCN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80517,0.0687272,-6.97222e-05,4.28521e-08,-1.14077e-11,11992.3,43.0122], Tmin=(298.15,'K'), Tmax=(857.119,'K')), NASAPolynomial(coeffs=[1.90522,0.0420778,-2.30844e-05,6.57719e-09,-8.27159e-13,11013.4,16.3433], Tmin=(857.119,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.1518,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00318883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.57704225200217 [kcal/mol] +Sf298: 77.64844894582721 [cal/(mol-K)] +N 12.68473993 11.47616587 11.47616587 +N 11.83100027 11.6217343 11.6217343 +C 14.02163528 11.97358713 11.97358713 +C 15.01221162 10.80840245 10.80840245 +C 10.5049574 11.10948151 11.10948151 +H 13.97910906 12.48670652 12.48670652 +H 14.31021423 12.6888328 12.6888328 +H 16.023719 11.18087924 11.18087924 +H 14.76577681 10.10687735 10.10687735 +H 14.995061 10.26939547 10.26939547 +H 9.79598316 11.93690485 11.93690485 +H 10.49090194 10.68505731 10.68505731 +H 10.21487262 10.36154391 10.36154391 +""", +) + + +entry( + index = 902, + label = "C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8159,0.060591,-7.79931e-05,5.54653e-08,-1.60648e-11,-2852.06,36.822], Tmin=(298.15,'K'), Tmax=(820.515,'K')), NASAPolynomial(coeffs=[4.15193,0.0266253,-1.5904e-05,5.02159e-09,-6.96377e-13,-3995.58,4.58411], Tmin=(820.515,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.5756,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215454,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.153750148126601 [kcal/mol] +Sf298: 71.20197952797922 [cal/(mol-K)] +O 9.32219189 11.22499528 11.22499528 +C 11.59602019 11.17614831 11.17614831 +C 10.49576331 11.04246677 11.04246677 +C 14.05094728 10.62758067 10.62758067 +C 12.8437922 10.92415115 10.92415115 +H 11.32340038 11.46509748 11.46509748 +H 10.80888548 10.75039484 10.75039484 +H 14.72114002 11.37905478 11.37905478 +H 14.42787585 9.61357363 9.61357363 +""", +) + + +entry( + index = 903, + label = "O=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43715,0.0547109,-9.03071e-05,7.46028e-08,-2.40121e-11,-39106.5,31.4373], Tmin=(298.15,'K'), Tmax=(760.474,'K')), NASAPolynomial(coeffs=[6.45164,0.0132184,-8.46797e-06,2.86157e-09,-4.28579e-13,-40306.4,-4.46178], Tmin=(760.474,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-324.957,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00137923,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.0494950813324 [kcal/mol] +Sf298: 71.84650514005635 [cal/(mol-K)] +O 12.99444845 9.97031158 9.97031158 +O 12.482978 12.18904904 12.18904904 +O 10.09664274 10.25952007 10.25952007 +N 10.80219847 10.68848287 10.68848287 +C 12.19834569 11.04778922 11.04778922 +H 13.90561738 10.24624017 10.24624017 +""", +) + + +entry( + index = 904, + label = "C=C(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45248,0.0771471,-0.000108088,7.95994e-08,-2.33139e-11,-31122.6,39.4144], Tmin=(298.15,'K'), Tmax=(821.199,'K')), NASAPolynomial(coeffs=[6.75076,0.0274443,-1.72942e-05,5.88623e-09,-8.71614e-13,-32798.3,-7.79965], Tmin=(821.199,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-259.727,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241276,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.68904909481548 [kcal/mol] +Sf298: 76.69044318795123 [cal/(mol-K)] +O 11.89262055 11.78381043 11.78381043 +O 15.26384916 11.17738451 11.17738451 +C 12.03006267 10.98406689 10.98406689 +C 13.40986274 10.57216701 10.57216701 +C 11.00605066 10.62607473 10.62607473 +C 14.3877984 10.89690408 10.89690408 +H 13.6729223 9.96047799 9.96047799 +H 9.99617846 10.96129066 10.96129066 +H 11.16735734 9.98835063 9.98835063 +H 10.95892456 12.00712012 12.00712012 +""", +) + + +entry( + index = 905, + label = "CN=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48003,0.0822088,-9.08657e-05,5.82583e-08,-1.57104e-11,20107.8,45.3601], Tmin=(298.15,'K'), Tmax=(859.394,'K')), NASAPolynomial(coeffs=[3.52319,0.0449588,-2.58502e-05,7.82397e-09,-1.03917e-12,18732.2,7.96175], Tmin=(859.394,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(165.402,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344691,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.17977169364244 [kcal/mol] +Sf298: 81.0452037586859 [cal/(mol-K)] +N 11.91913679 10.98368471 10.98368471 +N 12.82978462 11.51734478 11.51734478 +C 15.14955537 11.05858711 11.05858711 +C 10.57797041 11.27534592 11.27534592 +C 14.1626651 11.32760547 11.32760547 +C 14.46559753 11.50691893 11.50691893 +H 14.87435186 10.15261912 10.15261912 +H 16.15456666 10.93537336 10.93537336 +H 15.15024769 11.87997145 11.87997145 +H 10.01890169 11.78680065 11.78680065 +H 10.07571146 10.32235321 10.32235321 +H 10.60226202 11.8812263 11.8812263 +H 13.69561137 11.73638817 11.73638817 +H 15.49068358 11.46433279 11.46433279 +""", +) + + +entry( + index = 906, + label = "C=CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8975,0.0641015,-8.61719e-05,6.2587e-08,-1.82984e-11,11728.1,38.004], Tmin=(298.15,'K'), Tmax=(818.3,'K')), NASAPolynomial(coeffs=[4.98349,0.0255766,-1.55509e-05,5.05042e-09,-7.19814e-13,10438.3,1.56342], Tmin=(818.3,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.6807,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215423,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.963857026281694 [kcal/mol] +Sf298: 74.10053261278628 [cal/(mol-K)] +O 13.25378619 11.60622109 11.60622109 +N 14.37538204 10.64214139 10.64214139 +N 15.46228036 11.14160767 11.14160767 +C 12.03420086 11.03293697 11.03293697 +C 10.8962572 11.70479197 11.70479197 +H 12.10135416 10.01717579 10.01717579 +H 10.87533818 12.72055666 12.72055666 +H 9.96178166 11.22526926 11.22526926 +H 15.40548297 12.12722011 12.12722011 +""", +) + + +entry( + index = 907, + label = "CCC=C(C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13107,0.0887091,-9.19948e-05,5.61484e-08,-1.45894e-11,-27359.2,48.2719], Tmin=(298.15,'K'), Tmax=(881.738,'K')), NASAPolynomial(coeffs=[2.99659,0.051837,-2.92669e-05,8.71967e-09,-1.14159e-12,-28792.5,10.0838], Tmin=(881.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-229.683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.98591181520293 [kcal/mol] +Sf298: 83.17816191298404 [cal/(mol-K)] +O 14.37903928 13.1547732 13.1547732 +C 11.66511686 12.18522234 12.18522234 +C 10.69111562 11.73313301 11.73313301 +C 15.38735212 10.93810952 10.93810952 +C 14.16069445 11.79995933 11.79995933 +C 12.91630365 11.35733153 11.35733153 +H 11.15624795 12.10806156 12.10806156 +H 11.91579616 13.23823095 13.23823095 +H 9.76556688 12.31385974 12.31385974 +H 11.14121807 11.85939175 11.85939175 +H 10.42932621 10.67772701 10.67772701 +H 15.13793428 9.89230075 9.89230075 +H 15.87813601 11.01130433 11.01130433 +H 16.11663614 11.24538959 11.24538959 +H 12.80251242 10.29078288 10.29078288 +H 15.32322571 13.30086317 13.30086317 +""", +) + + +entry( + index = 908, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.94199,0.0453945,-3.80964e-05,1.81059e-08,-3.741e-12,-7021.34,11.3481], Tmin=(298.15,'K'), Tmax=(1003.83,'K')), NASAPolynomial(coeffs=[0.0340526,0.0335363,-2.03778e-05,6.33913e-09,-8.10684e-13,-7618.86,-3.0211], Tmin=(1003.83,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.8311,'kJ/mol'), Cp0=(1.72425e-05,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.290011159192709 [kcal/mol] +Sf298: 13.067193217578817 [cal/(mol-K)] +45 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00979397 1.64261199 12.61314753 +Pt 2.85381496 1.62551381 12.56857678 +Pt 5.69520509 1.64116941 12.6386294 +Pt 1.40758432 4.09722764 12.61213533 +Pt 4.24262191 4.08051228 12.57931833 +Pt 7.08988526 4.0827566 12.61958697 +Pt 2.83617328 6.54001405 12.59945931 +Pt 5.66870611 6.55112744 12.5798129 +Pt 8.50823619 6.51380321 12.63715809 +Pt 0.00117786 0.00928176 14.92302027 +Pt 2.84858947 -0.0086095 14.92186006 +Pt 5.67048967 -4.188e-05 14.9404749 +Pt 1.48440128 2.41880624 14.85738313 +Pt 4.26807907 2.45102178 14.92320797 +Pt 7.09481461 2.48155958 15.11700525 +Pt 2.82945061 4.90799017 14.92170634 +Pt 5.60978197 4.93986587 14.86033618 +Pt 8.47606615 4.88002723 15.10905933 +C 8.69051635 3.17115066 17.72558086 +C 9.13581985 4.28199743 18.694968 +C 7.76387614 3.69498554 16.65417504 +H 9.5724306 2.67431763 17.30061086 +H 8.13759552 2.39929703 18.28061239 +H 8.27349502 4.76888478 19.15841131 +H 9.71602447 5.04302904 18.1694712 +H 9.75537819 3.85810119 19.4879461 +H 6.8995452 4.19432275 17.10748757 +""", +) + + +entry( + index = 909, + label = "1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.14663,0.0240848,-3.29291e-05,2.74191e-08,-9.50366e-12,-13388.5,3.58127], Tmin=(298.15,'K'), Tmax=(684.608,'K')), NASAPolynomial(coeffs=[3.17076,0.0122583,-7.01714e-06,2.18633e-09,-2.89388e-13,-13665.7,-5.41704], Tmin=(684.608,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.71,'kJ/mol'), Cp0=(8.34093,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.2802541085696 [kcal/mol] +Sf298: 31.898673999649798 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00078767 1.63876944 12.59111537 +Pt 2.82868738 1.63823201 12.59138869 +Pt 5.66194622 1.6374136 12.59842974 +Pt 1.41356622 4.08771782 12.59007144 +Pt 4.25102271 4.09324832 12.60807657 +Pt 7.07237625 4.09276642 12.60808733 +Pt 2.82917265 6.54301148 12.59754189 +Pt 5.66198472 6.53446633 12.60889637 +Pt 8.49361777 6.54251763 12.59917693 +Pt -0.00866375 0.01763144 14.9183268 +Pt 2.83577404 0.01685346 14.91847985 +Pt 5.66120298 0.00733692 14.92885954 +Pt 1.41357111 2.45946916 14.9241581 +Pt 4.24110762 2.44812803 14.91681246 +Pt 7.08101397 2.448129 14.92179547 +Pt 2.81603184 4.91302677 14.91751086 +Pt 5.66260233 4.91407776 14.95070045 +Pt 8.50292397 4.91127877 14.91969147 +O 5.70012333 4.86091208 17.45648104 +N 4.46022165 4.95293188 18.24246336 +H 4.4257478 5.9519231 18.4503786 +H 3.71567172 4.79217503 17.55397866 +H 6.02248984 3.969618 17.66692575 + + The two lowest frequencies, 0.0 and 42.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 910, + label = "O=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.79744,0.0530765,-7.83046e-05,6.16147e-08,-1.93394e-11,-34135.5,33.0811], Tmin=(298.15,'K'), Tmax=(771.361,'K')), NASAPolynomial(coeffs=[4.88494,0.018426,-1.09265e-05,3.38478e-09,-4.6803e-13,-35166.5,2.5768], Tmin=(771.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-283.989,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.36482181732478 [kcal/mol] +Sf298: 70.91579523183114 [cal/(mol-K)] +O 10.48523031 9.61000301 9.61000301 +O 13.9720191 10.60692764 10.60692764 +C 11.73000313 11.63278627 11.63278627 +C 10.52173894 10.80204124 10.80204124 +C 12.93682276 11.10687171 11.10687171 +H 11.65822681 12.68583641 12.68583641 +H 9.59796971 11.38051179 11.38051179 +""", +) + + +entry( + index = 911, + label = "CC(N=N)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80379,0.0692568,-7.11092e-05,4.41536e-08,-1.18367e-11,14690.2,42.3987], Tmin=(298.15,'K'), Tmax=(853.909,'K')), NASAPolynomial(coeffs=[2.05141,0.0418293,-2.29299e-05,6.53924e-09,-8.24457e-13,13690.2,15.0754], Tmin=(853.909,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.601,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00318777,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.966283012426675 [kcal/mol] +Sf298: 76.6573794468687 [cal/(mol-K)] +N 11.04113666 10.93704953 10.93704953 +N 10.25157114 10.24052211 10.24052211 +C 12.22400138 11.57959863 11.57959863 +C 13.02929844 10.59996816 10.59996816 +C 11.71502345 12.79706763 12.79706763 +H 12.85010585 11.92741053 11.92741053 +H 13.90087048 11.11049536 11.11049536 +H 13.37894486 9.75626846 9.75626846 +H 12.45546268 10.20984568 10.20984568 +H 11.06189049 12.48671902 12.48671902 +H 11.15396687 13.4704533 13.4704533 +H 12.55649187 13.34745262 13.34745262 +H 10.52769034 10.16125627 10.16125627 +""", +) + + +entry( + index = 912, + label = "O=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.551382,0.0197425,-4.74802e-05,5.29581e-08,-2.21542e-11,3219.2,16.9588], Tmin=(298.15,'K'), Tmax=(602.976,'K')), NASAPolynomial(coeffs=[3.50088,0.000173971,1.20513e-06,-8.75929e-10,1.68466e-13,2863.55,4.22157], Tmin=(602.976,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.5951,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.0003878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.820220604762163 [kcal/mol] +Sf298: 48.28626099431389 [cal/(mol-K)] +O 11.1853599 9.99969397 9.99969397 +O 9.95556965 10.00030603 10.00030603 +""", +) + + +entry( + index = 913, + label = "CC=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.06724,0.0847453,-8.21897e-05,4.74991e-08,-1.18983e-11,-22018.3,48.8423], Tmin=(298.15,'K'), Tmax=(898.269,'K')), NASAPolynomial(coeffs=[1.94773,0.0535073,-3.00254e-05,8.78408e-09,-1.12329e-12,-23278.6,15.7518], Tmin=(898.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-185.342,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.54384147317722 [kcal/mol] +Sf298: 83.41103032239805 [cal/(mol-K)] +O 12.74869259 10.66572515 10.66572515 +C 11.47468 10.74365154 10.74365154 +C 11.05544071 12.17975724 12.17975724 +C 16.27632266 11.26920743 11.26920743 +C 15.04811874 11.17025603 11.17025603 +C 13.84672707 10.82792743 10.82792743 +H 11.51133972 10.1529282 10.1529282 +H 10.77138392 10.26179743 10.26179743 +H 11.75120575 12.66581146 12.66581146 +H 11.0218934 12.75880533 12.75880533 +H 10.06083181 12.19352992 12.19352992 +H 16.051484 11.0674359 11.0674359 +H 16.72386573 12.26647099 12.26647099 +H 17.04725566 10.55897347 10.55897347 +H 15.14593722 11.37410662 11.37410662 +H 13.67871019 10.6189527 10.6189527 +""", +) + + +entry( + index = 914, + label = "CN=NOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07669,0.0780415,-9.38746e-05,6.29144e-08,-1.73352e-11,-19312.2,43.4082], Tmin=(298.15,'K'), Tmax=(852.019,'K')), NASAPolynomial(coeffs=[4.52641,0.0376527,-2.27699e-05,7.27879e-09,-1.01076e-12,-20778.3,3.28092], Tmin=(852.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-162.091,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.32079110767784 [kcal/mol] +Sf298: 79.07469990395161 [cal/(mol-K)] +O 11.84531531 10.27543727 10.27543727 +O 10.83357173 11.95830632 11.95830632 +N 13.59682869 11.23351271 11.23351271 +N 13.21257276 10.59367166 10.59367166 +C 11.10600693 10.59636014 10.59636014 +C 15.03805222 11.52194542 11.52194542 +H 11.66001773 10.18081166 10.18081166 +H 10.15860624 10.08497302 10.08497302 +H 15.50505769 11.12783007 11.12783007 +H 15.50138324 11.08602551 11.08602551 +H 15.16661206 12.60489992 12.60489992 +H 11.65234737 12.38008893 12.38008893 +""", +) + + +entry( + index = 915, + label = "CNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47959,0.052504,-6.34416e-05,4.47062e-08,-1.30757e-11,21129.8,36.158], Tmin=(298.15,'K'), Tmax=(810.461,'K')), NASAPolynomial(coeffs=[2.94013,0.0257558,-1.39373e-05,3.98609e-09,-5.15264e-13,20251.3,11.1499], Tmin=(810.461,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(174.892,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215409,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.20447783720304 [kcal/mol] +Sf298: 70.00811125649552 [cal/(mol-K)] +N 11.79484494 11.84005899 11.84005899 +N 13.06114786 11.5593496 11.5593496 +N 13.35851977 10.32615116 10.32615116 +C 10.7926269 10.84437372 10.84437372 +H 11.1064676 10.29017225 10.29017225 +H 9.85973235 11.36797266 11.36797266 +H 10.65202163 10.12376049 10.12376049 +H 11.54226382 12.7961496 12.7961496 +H 14.34714621 10.27588229 10.27588229 +""", +) + + +entry( + index = 916, + label = "CCON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36241,0.0669113,-7.88671e-05,5.34226e-08,-1.5051e-11,3738.7,40.0648], Tmin=(298.15,'K'), Tmax=(833.257,'K')), NASAPolynomial(coeffs=[3.51667,0.0338889,-1.9422e-05,5.86261e-09,-7.81776e-13,2592.28,8.13192], Tmin=(833.257,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.8962,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.155100443131191 [kcal/mol] +Sf298: 75.0926649086603 [cal/(mol-K)] +O 12.95680158 12.18991104 12.18991104 +N 14.13600933 12.29907334 12.29907334 +N 14.43643064 11.3684141 11.3684141 +C 12.14602922 11.00062855 11.00062855 +C 11.11635334 11.0562322 11.0562322 +H 12.77202362 10.09894033 10.09894033 +H 11.65974715 10.97244007 10.97244007 +H 10.47757973 11.93189026 11.93189026 +H 10.48737514 10.16277942 10.16277942 +H 11.58249427 11.1130662 11.1130662 +H 13.82212361 10.53744048 10.53744048 +""", +) + + +entry( + index = 917, + label = "ONC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.38501,0.0491981,-8.08228e-05,6.75584e-08,-2.19503e-11,9954.78,29.7992], Tmin=(298.15,'K'), Tmax=(757.764,'K')), NASAPolynomial(coeffs=[5.76366,0.0114627,-6.12588e-06,1.84182e-09,-2.69346e-13,8871.37,-2.70613], Tmin=(757.764,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.8667,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137843,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.13044064144805 [kcal/mol] +Sf298: 66.63828203657395 [cal/(mol-K)] +O 10.26756134 10.32406061 10.32406061 +N 11.26012611 11.28167634 11.28167634 +N 13.55087382 10.25911911 10.25911911 +C 12.49006895 10.72196996 10.72196996 +H 11.21981947 12.06857687 12.06857687 +H 9.70072395 10.21589376 10.21589376 +""", +) + + +entry( + index = 918, + label = "[O-]N=[NH+]OC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72877,0.0767512,-0.00010353,7.34313e-08,-2.08205e-11,7234.97,41.5936], Tmin=(298.15,'K'), Tmax=(841.19,'K')), NASAPolynomial(coeffs=[6.19811,0.0295478,-1.93585e-05,6.72415e-09,-9.95539e-13,5564.87,-4.58128], Tmin=(841.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.9336,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241317,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.394878221960838 [kcal/mol] +Sf298: 77.96217780114124 [cal/(mol-K)] +O 12.34230681 11.87626166 11.87626166 +O 10.53237348 11.86969951 11.86969951 +N 11.23200851 10.99381716 10.99381716 +N 10.2424796 11.18282746 11.18282746 +C 13.43083755 11.4391818 11.4391818 +C 14.55905049 12.13762104 12.13762104 +H 13.25554379 10.5228692 10.5228692 +H 14.66664745 13.05177952 13.05177952 +H 15.39287524 11.79533385 11.79533385 +H 10.85407959 10.8096276 10.8096276 +""", +) + + +entry( + index = 919, + label = "NOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.14984,0.0469536,-7.75496e-05,6.6425e-08,-2.21947e-11,13262.9,29.3266], Tmin=(298.15,'K'), Tmax=(738.328,'K')), NASAPolynomial(coeffs=[5.39186,0.0115136,-5.55064e-06,1.41544e-09,-1.82685e-13,12296.9,-0.248975], Tmin=(738.328,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(110.499,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137901,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.698308502484156 [kcal/mol] +Sf298: 67.30030351530216 [cal/(mol-K)] +O 11.79824681 10.90779812 10.90779812 +N 10.75570439 10.74712252 10.74712252 +N 14.0847474 10.46493888 10.46493888 +C 12.98312393 10.66618928 10.66618928 +H 10.28370746 11.65189471 11.65189471 +H 10.12801608 10.07712669 10.07712669 +""", +) + + +entry( + index = 920, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54072,0.0994023,-0.000108077,6.82212e-08,-1.81504e-11,-51956.1,50.1685], Tmin=(298.15,'K'), Tmax=(868.243,'K')), NASAPolynomial(coeffs=[4.04385,0.055243,-3.17805e-05,9.63432e-09,-1.27984e-12,-53620.3,5.28327], Tmin=(868.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-434.26,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422181,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.40201690698171 [kcal/mol] +Sf298: 87.4202813857516 [cal/(mol-K)] +O 10.9414561 9.9490593 9.9490593 +O 13.53739884 10.32774486 10.32774486 +C 11.52517846 11.20070432 11.20070432 +C 13.89435392 11.99466391 11.99466391 +C 10.97879453 12.35691839 12.35691839 +C 15.39600774 11.86150373 11.86150373 +C 13.05052663 11.08479216 11.08479216 +H 11.326289 11.41092503 11.41092503 +H 13.5595878 13.02843617 13.02843617 +H 13.63826314 11.7643106 11.7643106 +H 15.65315418 12.10590545 12.10590545 +H 15.94846796 12.52951444 12.52951444 +H 15.72661137 10.83879228 10.83879228 +H 9.89612812 12.43328363 12.43328363 +H 11.19075619 12.17052061 12.17052061 +H 11.4162513 13.31492985 13.31492985 +H 9.98317248 10.02873662 10.02873662 +""", +) + + +entry( + index = 921, + label = "C=C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.19624,0.0862907,-8.50482e-05,4.94856e-08,-1.2385e-11,9696.85,49.2075], Tmin=(298.15,'K'), Tmax=(902.799,'K')), NASAPolynomial(coeffs=[2.26322,0.0532424,-3.01419e-05,8.94286e-09,-1.15869e-12,8349.89,13.9823], Tmin=(902.799,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.2797,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396477,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.49789436737027 [kcal/mol] +Sf298: 83.37222396640882 [cal/(mol-K)] +C 11.91895093 11.99101586 11.99101586 +C 12.40723598 10.8584964 10.8584964 +C 10.39357213 12.11296769 12.11296769 +C 13.91088641 10.7031165 10.7031165 +C 15.68563411 12.27293664 12.27293664 +C 14.79965218 11.48653379 11.48653379 +H 12.36333494 12.9354697 12.9354697 +H 12.28361865 11.81828905 11.81828905 +H 11.98382889 9.90576555 9.90576555 +H 12.0174326 11.00115429 11.00115429 +H 10.06434424 12.93166684 12.93166684 +H 10.00725868 12.30346049 12.30346049 +H 9.92489471 11.19458857 11.19458857 +H 14.26944167 9.85664464 9.85664464 +H 16.07837982 13.13924775 13.13924775 +H 16.06703847 12.08867452 12.08867452 +""", +) + + +entry( + index = 922, + label = "CC(O)=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97871,0.071041,-9.6943e-05,7.2134e-08,-2.16367e-11,-31486.9,39.149], Tmin=(298.15,'K'), Tmax=(800.193,'K')), NASAPolynomial(coeffs=[5.59845,0.0281676,-1.65787e-05,5.18313e-09,-7.20617e-13,-32859.6,-0.319407], Tmin=(800.193,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.518,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00241316,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.50350750947368 [kcal/mol] +Sf298: 78.76966190177339 [cal/(mol-K)] +O 11.42886577 13.08486797 13.08486797 +O 15.20664441 10.35803383 10.35803383 +C 11.12063081 10.76059545 10.76059545 +C 12.06616406 11.92305432 11.92305432 +C 13.38017916 11.9160933 11.9160933 +C 14.27256885 11.02370047 11.02370047 +H 10.3129566 10.9161639 10.9161639 +H 11.63578253 9.83264336 9.83264336 +H 10.65783096 10.68747484 10.68747484 +H 12.08612666 13.79904929 13.79904929 +""", +) + + +entry( + index = 923, + label = "CNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86564,0.0749598,-9.3298e-05,6.34829e-08,-1.75917e-11,-58584.2,42.7859], Tmin=(298.15,'K'), Tmax=(851.274,'K')), NASAPolynomial(coeffs=[4.85531,0.0339805,-2.1088e-05,6.93115e-09,-9.8337e-13,-60069,2.11676], Tmin=(851.274,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-488.505,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267159,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -113.49714783173191 [kcal/mol] +Sf298: 78.46216866463995 [cal/(mol-K)] +O 13.23212723 11.9307576 11.9307576 +O 15.25977695 11.97175396 11.97175396 +O 14.12454604 9.98368882 9.98368882 +N 12.03832463 11.15179824 11.15179824 +C 10.92092701 11.67020648 11.67020648 +C 14.18938773 11.17356586 11.17356586 +H 10.74386384 12.71154836 12.71154836 +H 10.04837713 11.08220134 11.08220134 +H 11.06992752 11.58339872 11.58339872 +H 12.26629967 10.20790631 10.20790631 +H 15.94216838 11.40152802 11.40152802 +""", +) + + +entry( + index = 924, + label = "[O-]N=[NH+]C(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93693,0.0739488,-0.000103936,7.87204e-08,-2.39073e-11,-20854.3,39.8669], Tmin=(298.15,'K'), Tmax=(793.002,'K')), NASAPolynomial(coeffs=[6.23095,0.0277063,-1.64689e-05,5.19069e-09,-7.27239e-13,-22308.4,-2.23689], Tmin=(793.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.998,'kJ/mol'), Cp0=(0.000344993,'J/(mol*K)'), CpInf=(0.00241333,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.19195988042059 [kcal/mol] +Sf298: 81.88072595144435 [cal/(mol-K)] +O 12.40578148 13.3060572 13.3060572 +O 14.99975071 12.16949175 12.16949175 +N 13.06642279 11.12076426 11.12076426 +N 14.48189079 11.11096476 11.11096476 +C 10.69089793 11.69893248 11.69893248 +C 12.11127848 12.16391624 12.16391624 +H 10.49232056 10.69534816 10.69534816 +H 9.99987077 12.407493 12.407493 +H 10.52838564 11.69579475 11.69579475 +H 12.74722712 10.18854729 10.18854729 +""", +) + + +entry( + index = 925, + label = "[O-]N=[NH+]OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65404,0.0756708,-0.000101555,7.20242e-08,-2.04633e-11,-24848.6,41.9363], Tmin=(298.15,'K'), Tmax=(838.887,'K')), NASAPolynomial(coeffs=[6.00029,0.0296395,-1.92519e-05,6.62145e-09,-9.73495e-13,-26468.4,-2.94481], Tmin=(838.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-207.789,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.38334010806267 [kcal/mol] +Sf298: 79.00041863015065 [cal/(mol-K)] +O 12.39244465 10.86433609 10.86433609 +O 11.05371546 10.0087468 10.0087468 +O 13.19947335 11.78781634 11.78781634 +N 13.07641731 12.0624368 12.0624368 +N 13.5907359 12.41262295 12.41262295 +C 11.05024128 10.78034949 10.78034949 +H 10.70374355 11.80855242 11.80855242 +H 10.45428783 10.25646181 10.25646181 +H 13.59246729 12.41069647 12.41069647 +H 11.65562429 10.4341669 10.4341669 +""", +) + + +entry( + index = 926, + label = "C=C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.99022,0.0829653,-8.85678e-05,5.35997e-08,-1.35734e-11,21839.6,46.8956], Tmin=(298.15,'K'), Tmax=(906.175,'K')), NASAPolynomial(coeffs=[3.36517,0.0460851,-2.7523e-05,8.69171e-09,-1.18462e-12,20325.2,7.40841], Tmin=(906.175,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(179.347,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.40986768219979 [kcal/mol] +Sf298: 78.89791703035664 [cal/(mol-K)] +C 12.95440596 12.19889217 12.19889217 +C 11.97149233 11.06465078 11.06465078 +C 14.22488338 11.77304903 11.77304903 +C 10.7642821 11.02833414 11.02833414 +C 16.61932978 11.9290298 11.9290298 +C 15.42673237 11.84676482 11.84676482 +H 12.48273377 13.01431529 13.01431529 +H 13.22602278 12.58997156 12.58997156 +H 12.30960959 10.22176168 10.22176168 +H 14.09868573 11.38811759 11.38811759 +H 10.10069008 10.18221014 10.18221014 +H 10.39801385 11.85033198 11.85033198 +H 17.050665 11.10573693 11.10573693 +H 17.22807148 12.82024039 12.82024039 +""", +) + + +entry( + index = 927, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48729,0.0737632,-7.70705e-05,4.61665e-08,-1.16246e-11,-24804.6,44.3856], Tmin=(298.15,'K'), Tmax=(909.924,'K')), NASAPolynomial(coeffs=[2.77943,0.0418187,-2.441e-05,7.58391e-09,-1.02406e-12,-26127,10.0138], Tmin=(909.924,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-208.275,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318825,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.62159017472989 [kcal/mol] +Sf298: 75.046312808373 [cal/(mol-K)] +O 11.89573162 12.75556506 12.75556506 +C 12.58457177 10.72068991 10.72068991 +C 14.06105123 11.09798454 11.09798454 +C 11.65586289 11.90011443 11.90011443 +C 10.71641178 12.11544998 12.11544998 +H 12.47274358 10.22441883 10.22441883 +H 12.27162862 10.00904266 10.00904266 +H 14.68622184 10.20357166 10.20357166 +H 14.20444013 11.57848829 11.57848829 +H 14.40510881 11.78305689 11.78305689 +H 10.57551869 11.40874601 11.40874601 +H 10.07390569 12.98837091 12.98837091 +H 11.28958226 13.50684629 13.50684629 +""", +) + + +entry( + index = 928, + label = "CNCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57575,0.0652247,-6.78909e-05,4.22679e-08,-1.13079e-11,-18274.4,41.8943], Tmin=(298.15,'K'), Tmax=(856.186,'K')), NASAPolynomial(coeffs=[2.06774,0.0388577,-2.1695e-05,6.29594e-09,-8.03798e-13,-19240.7,15.5442], Tmin=(856.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.385,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293033,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.71239900335158 [kcal/mol] +Sf298: 76.10181806267687 [cal/(mol-K)] +O 14.80201332 11.88968552 11.88968552 +N 11.81641958 10.55099821 10.55099821 +C 13.04063269 11.3222981 11.3222981 +C 10.89814529 11.13971567 11.13971567 +C 14.02042955 11.06649036 11.06649036 +H 12.89678138 12.4098784 12.4098784 +H 13.54092857 10.96954318 10.96954318 +H 10.59053324 12.16923224 12.16923224 +H 10.00676809 10.51634202 10.51634202 +H 11.37623376 11.16003072 11.16003072 +H 11.34482117 10.42955771 10.42955771 +H 13.97698555 10.03455342 10.03455342 +""", +) + + +entry( + index = 929, + label = "O=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5653,0.0570023,-7.05128e-05,4.98134e-08,-1.45863e-11,-39041.6,37.0242], Tmin=(298.15,'K'), Tmax=(806.045,'K')), NASAPolynomial(coeffs=[3.32304,0.0277826,-1.61388e-05,4.84334e-09,-6.39101e-13,-39990.9,9.88578], Tmin=(806.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.12776384944078 [kcal/mol] +Sf298: 72.88260322767722 [cal/(mol-K)] +O 14.18624614 11.69714794 11.69714794 +O 10.83828122 12.5971043 12.5971043 +C 12.16487513 10.77942596 10.77942596 +C 13.41133062 11.64554357 11.64554357 +C 10.88790274 11.48843421 11.48843421 +H 12.02803194 10.31561248 10.31561248 +H 12.30979534 9.95652534 9.95652534 +H 13.58684034 12.22567228 12.22567228 +H 9.96235637 10.89844773 10.89844773 +""", +) + + +entry( + index = 930, + label = "C=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96715,0.0747041,-0.000113096,8.75027e-08,-2.65187e-11,-36278.6,36.9837], Tmin=(298.15,'K'), Tmax=(802.896,'K')), NASAPolynomial(coeffs=[7.75877,0.0212683,-1.32659e-05,4.61186e-09,-7.08922e-13,-38000.9,-12.408], Tmin=(802.896,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-302.222,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021538,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.92297085529356 [kcal/mol] +Sf298: 75.5920432961027 [cal/(mol-K)] +O 12.15612711 11.47830193 11.47830193 +O 11.33041111 13.18306849 13.18306849 +O 13.60945785 11.98178313 11.98178313 +C 11.36384507 11.86007367 11.86007367 +C 10.56693257 10.95223317 10.95223317 +H 10.69588843 9.90621978 9.90621978 +H 9.75302249 11.27010343 11.27010343 +H 11.93853372 13.65199459 13.65199459 +H 13.98180533 11.14467932 11.14467932 +""", +) + + +entry( + index = 931, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70951,0.0565698,-8.3605e-05,6.81097e-08,-2.22568e-11,8277.9,32.3178], Tmin=(298.15,'K'), Tmax=(744.511,'K')), NASAPolynomial(coeffs=[5.01902,0.0204198,-1.0772e-05,2.89204e-09,-3.57354e-13,7276.01,1.84158], Tmin=(744.511,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.8048,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.20954564418675 [kcal/mol] +Sf298: 72.0979194961583 [cal/(mol-K)] +O 15.67923359 10.31441164 10.31441164 +N 12.16207066 10.88907016 10.88907016 +C 10.87532017 10.61790276 10.61790276 +C 13.2097114 10.43872044 10.43872044 +C 14.54144667 10.52924894 10.52924894 +H 10.94628717 10.0524746 10.0524746 +H 10.25896443 10.0788106 10.0788106 +H 10.38399646 11.57899745 11.57899745 +""", +) + + +entry( + index = 932, + label = "C=NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07295,0.0591634,-6.64238e-05,4.32433e-08,-1.18707e-11,-9254.23,39.117], Tmin=(298.15,'K'), Tmax=(843.961,'K')), NASAPolynomial(coeffs=[2.56203,0.0324507,-1.89367e-05,5.72442e-09,-7.54467e-13,-10205.2,12.8887], Tmin=(843.961,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.0924,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241254,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.995531452922712 [kcal/mol] +Sf298: 72.83031714041302 [cal/(mol-K)] +O 14.28788076 12.1517389 12.1517389 +N 11.78306276 11.90829354 11.90829354 +C 12.83277299 10.94039433 10.94039433 +C 14.14541219 11.30178775 11.30178775 +C 10.85937327 11.61054175 11.61054175 +H 13.04079772 10.86397384 10.86397384 +H 12.58853358 9.91765059 9.91765059 +H 14.99988067 10.67353607 10.67353607 +H 10.79753785 10.64840176 10.64840176 +H 10.07796277 12.34007411 12.34007411 +""", +) + + +entry( + index = 933, + label = "CCC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97609,0.0717595,-7.65176e-05,4.832e-08,-1.29591e-11,9561.64,42.8393], Tmin=(298.15,'K'), Tmax=(861.239,'K')), NASAPolynomial(coeffs=[2.67547,0.0408647,-2.27054e-05,6.66257e-09,-8.66022e-13,8415.99,11.7434], Tmin=(861.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(77.8794,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318796,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.814022562748935 [kcal/mol] +Sf298: 76.65587336365776 [cal/(mol-K)] +N 15.27816016 12.20295605 12.20295605 +N 13.89475582 12.13606171 12.13606171 +C 11.87063047 10.78863605 10.78863605 +C 11.05285894 12.07128804 12.07128804 +C 13.34932313 10.97889457 10.97889457 +H 11.72581556 10.14684991 10.14684991 +H 11.49417386 10.19552546 10.19552546 +H 9.99562167 11.83123229 11.83123229 +H 11.38301967 12.64770335 12.64770335 +H 11.16064699 12.70873566 12.70873566 +H 13.94964084 10.06594388 10.06594388 +H 15.69640093 11.41886401 11.41886401 +H 15.53336185 13.0803288 13.0803288 +""", +) + + +entry( + index = 934, + label = "COCON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09611,0.0762681,-8.37135e-05,5.34798e-08,-1.44476e-11,-19478,44.8325], Tmin=(298.15,'K'), Tmax=(854.426,'K')), NASAPolynomial(coeffs=[3.08057,0.0426704,-2.47306e-05,7.4583e-09,-9.81974e-13,-20704.4,11.3383], Tmin=(854.426,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-163.553,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.0031876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.674331839016105 [kcal/mol] +Sf298: 81.37759798763574 [cal/(mol-K)] +O 11.96236055 11.22436719 11.22436719 +O 13.81144651 10.95584335 10.95584335 +N 14.3280875 10.58924489 10.58924489 +C 12.38021427 10.93968201 10.93968201 +C 10.55042614 11.42160094 11.42160094 +C 15.60530742 10.60256057 10.60256057 +H 12.04322084 9.94594987 9.94594987 +H 12.04285142 11.70981813 11.70981813 +H 10.23245417 12.2708493 12.2708493 +H 10.33403163 11.63061336 11.63061336 +H 10.00162498 10.52456222 10.52456222 +H 16.19790283 10.86394 10.86394 +H 16.08847717 10.33143196 10.33143196 +""", +) + + +entry( + index = 935, + label = "C=COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17014,0.0750097,-8.50819e-05,5.42828e-08,-1.44005e-11,-32882.7,44.0751], Tmin=(298.15,'K'), Tmax=(873.554,'K')), NASAPolynomial(coeffs=[3.60713,0.0393972,-2.39303e-05,7.6135e-09,-1.04423e-12,-34241.4,7.60575], Tmin=(873.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.101,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293014,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.48780891167819 [kcal/mol] +Sf298: 78.18263700188459 [cal/(mol-K)] +O 13.18209926 11.09649348 11.09649348 +O 15.24541025 13.0357396 13.0357396 +C 13.39531691 11.783422 11.783422 +C 11.9554009 10.5223506 10.5223506 +C 14.80583096 12.34122203 12.34122203 +C 10.91617044 10.50686101 10.50686101 +H 12.68026817 12.60708307 12.60708307 +H 13.28399782 11.10537018 11.10537018 +H 11.92734872 10.04172666 10.04172666 +H 15.40966285 12.06376146 12.06376146 +H 10.91315659 10.97727028 10.97727028 +H 10.01403376 9.99957493 9.99957493 +""", +) + + +entry( + index = 936, + label = "ON=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42142,0.052996,-8.66165e-05,7.14804e-08,-2.30321e-11,-2814.09,30.6664], Tmin=(298.15,'K'), Tmax=(759.501,'K')), NASAPolynomial(coeffs=[6.10916,0.0133363,-8.29122e-06,2.73059e-09,-4.02705e-13,-3958.01,-3.59292], Tmin=(759.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.2379,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137905,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0175761331952464 [kcal/mol] +Sf298: 69.75172396261559 [cal/(mol-K)] +O 9.99351243 10.3523213 10.3523213 +O 14.61037257 10.84668631 10.84668631 +N 11.20748587 9.96737817 9.96737817 +C 12.18401847 10.75976425 10.75976425 +C 13.46248907 10.66321427 10.66321427 +H 10.14343551 11.17646796 11.17646796 +""", +) + + +entry( + index = 937, + label = "CCC(=O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,S} {14,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {3,D} {5,S} +8 C u0 p0 c0 {1,S} {2,S} {4,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0469,0.0971907,-0.000119796,8.07355e-08,-2.22196e-11,-103348,49.5517], Tmin=(298.15,'K'), Tmax=(854.267,'K')), NASAPolynomial(coeffs=[6.08064,0.0450825,-2.82915e-05,9.31903e-09,-1.3177e-12,-105249,-2.37849], Tmin=(854.267,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-861.144,'kJ/mol'), Cp0=(0.000344819,'J/(mol*K)'), CpInf=(0.00344589,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -201.59102409839448 [kcal/mol] +Sf298: 89.64496168226235 [cal/(mol-K)] +O 13.68808355 11.82450059 11.82450059 +O 15.69829179 12.72271371 12.72271371 +O 13.34054655 10.51140315 10.51140315 +O 15.52504492 10.44997693 10.44997693 +C 11.42936108 11.3396569 11.3396569 +C 11.03747802 12.82486633 12.82486633 +C 12.87996684 11.12453709 11.12453709 +C 15.0367878 11.5417649 11.5417649 +H 11.24214399 10.8461977 10.8461977 +H 10.84768916 10.82572158 10.82572158 +H 11.57503263 13.32224032 13.32224032 +H 11.25660442 13.34722275 13.34722275 +H 9.96795619 12.90994663 12.90994663 +H 16.64010896 12.51490227 12.51490227 +""", +) + + +entry( + index = 938, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.923526,0.0291231,-3.11501e-05,1.95505e-08,-5.30991e-12,-8088.68,2.75109], Tmin=(298.15,'K'), Tmax=(810.138,'K')), NASAPolynomial(coeffs=[1.11324,0.0190671,-1.25317e-05,4.22983e-09,-5.82279e-13,-8418.7,-6.64635], Tmin=(810.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-67.3426,'kJ/mol'), Cp0=(6.76357e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.525473356537791 [kcal/mol] +Sf298: 9.831165677298715 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0234032 1.63462738 12.61538235 +Pt 2.83280747 1.63424206 12.61509757 +Pt 5.65118186 1.6342497 12.62025237 +Pt 1.40514856 4.0779186 12.59141019 +Pt 4.24214177 4.07574335 12.62011604 +Pt 7.06099318 4.07552011 12.61813905 +Pt 2.82267399 6.53241088 12.59195015 +Pt 5.65172128 6.51639935 12.61521752 +Pt 8.48189716 6.53210479 12.59142171 +Pt -0.02063204 -0.01494926 14.92443485 +Pt 2.81203987 -0.01260618 14.92395542 +Pt 5.64229905 -0.04158412 14.91455511 +Pt 1.39640694 2.43754784 14.92428773 +Pt 4.20150006 2.42475238 15.05901098 +Pt 7.0859674 2.42134474 15.05748344 +Pt 2.78710121 4.90320536 14.91446083 +Pt 5.64430314 4.92303869 15.05828787 +Pt 8.49631362 4.90316943 14.91341922 +C 5.63834387 3.24733624 17.68679232 +C 5.64805137 3.2583944 16.19015976 +H 4.78927258 3.82591804 18.06437996 +H 5.55435856 2.21989812 18.05368162 +H 6.56299388 3.68438028 18.0760361 +""", +) + + +entry( + index = 939, + label = "O=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.32702,0.0603353,-9.19552e-05,7.09355e-08,-2.14542e-11,-70528.4,34.541], Tmin=(298.15,'K'), Tmax=(802.161,'K')), NASAPolynomial(coeffs=[6.29356,0.0173487,-1.15731e-05,4.13122e-09,-6.34179e-13,-71911.5,-5.14794], Tmin=(802.161,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-586.82,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163748,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.5629219408233 [kcal/mol] +Sf298: 71.07074459381252 [cal/(mol-K)] +O 13.03909304 11.50014262 11.50014262 +O 10.92930075 10.96421925 10.96421925 +O 14.38374646 11.17555545 11.17555545 +O 12.40175516 9.71333223 9.71333223 +C 12.13729382 10.6260915 10.6260915 +H 10.29199481 10.32967063 10.32967063 +H 14.19412789 10.39205619 10.39205619 +""", +) + + +entry( + index = 940, + label = "CC=CCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.49798,0.0783322,-8.066e-05,4.87534e-08,-1.26039e-11,-19256.5,46.3029], Tmin=(298.15,'K'), Tmax=(880.611,'K')), NASAPolynomial(coeffs=[2.45214,0.0467652,-2.68942e-05,8.05329e-09,-1.05035e-12,-20480.6,13.6557], Tmin=(880.611,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-162.028,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344629,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.25317666436845 [kcal/mol] +Sf298: 81.1659972261548 [cal/(mol-K)] +O 16.19587459 12.6617444 12.6617444 +C 14.46404782 11.03859747 11.03859747 +C 10.81674088 11.83169041 11.83169041 +C 13.15508604 11.02222316 11.02222316 +C 12.11383275 11.80731775 11.80731775 +C 15.5583441 11.68730488 11.68730488 +H 14.78819471 10.00981157 10.00981157 +H 14.38303771 11.57948913 11.57948913 +H 9.9740932 11.59630651 11.59630651 +H 10.62438424 12.82987194 12.82987194 +H 10.81498702 11.12074455 11.12074455 +H 13.08923602 10.34202304 10.34202304 +H 12.19499071 12.49150358 12.49150358 +H 15.74112166 11.21323278 11.21323278 +""", +) + + +entry( + index = 941, + label = "C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72756,0.0682444,-7.95086e-05,5.20528e-08,-1.40684e-11,-37332.2,41.5997], Tmin=(298.15,'K'), Tmax=(865.336,'K')), NASAPolynomial(coeffs=[3.65755,0.0341033,-2.0321e-05,6.44902e-09,-8.91801e-13,-38610.2,7.0397], Tmin=(865.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-311.877,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267104,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.57554044695046 [kcal/mol] +Sf298: 74.72159642959511 [cal/(mol-K)] +O 13.218971 10.89973556 10.89973556 +O 15.52588014 10.8347115 10.8347115 +C 14.43560499 11.36782066 11.36782066 +C 12.05634088 11.2834972 11.2834972 +C 10.85236157 11.02328683 11.02328683 +H 14.43056371 12.46685778 12.46685778 +H 14.49474497 10.99461322 10.99461322 +H 12.17936989 11.80462853 11.80462853 +H 10.7341096 10.50526513 10.50526513 +H 9.96749817 11.32955893 11.32955893 +H 15.53982531 11.20085394 11.20085394 +""", +) + + +entry( + index = 942, + label = "NCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7368,0.0716489,-8.37139e-05,5.61946e-08,-1.56471e-11,-43345.6,42.8688], Tmin=(298.15,'K'), Tmax=(844.159,'K')), NASAPolynomial(coeffs=[3.78609,0.0360002,-2.03657e-05,6.1633e-09,-8.29356e-13,-44615.6,7.85013], Tmin=(844.159,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-361.789,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.0029302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.2894304642081 [kcal/mol] +Sf298: 78.85056926176648 [cal/(mol-K)] +O 12.25063211 12.23810176 12.23810176 +O 10.00387116 12.56255946 12.56255946 +N 14.02093366 11.56418356 11.56418356 +C 13.40726231 11.4187447 11.4187447 +C 11.13900322 11.84476407 11.84476407 +H 13.13957739 10.3612695 10.3612695 +H 14.05296545 11.72699551 11.72699551 +H 11.37957806 12.01805602 12.01805602 +H 10.9096497 10.78489816 10.78489816 +H 14.48105988 10.71261336 10.71261336 +H 14.69391795 12.32105728 12.32105728 +H 10.15869833 13.49835755 13.49835755 +""", +) + + +entry( + index = 943, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.16011,0.0201242,-3.18333e-05,3.32289e-08,-1.33274e-11,-7681.17,19.1153], Tmin=(298.15,'K'), Tmax=(745.808,'K')), NASAPolynomial(coeffs=[1.97917,0.00710923,8.97244e-07,-1.88722e-09,4.07593e-13,-7861.87,11.4805], Tmin=(745.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2436,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112033,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.833851289254783 [kcal/mol] +Sf298: 49.43739090370803 [cal/(mol-K)] +C 10.7171408 10.65212859 10.65212859 +H 11.2491471 11.40021689 11.40021689 +H 11.43478353 10.06566575 10.06566575 +H 10.16042568 9.99498191 9.99498191 +H 10.02749395 11.14768592 11.14768592 +""", +) + + +entry( + index = 944, + label = "O=NNC(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97043,0.0737274,-0.000103068,7.76878e-08,-2.34972e-11,-20817.9,39.7943], Tmin=(298.15,'K'), Tmax=(795.554,'K')), NASAPolynomial(coeffs=[6.14616,0.02789,-1.66432e-05,5.2654e-09,-7.38904e-13,-22268.4,-2.10293], Tmin=(795.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.73,'kJ/mol'), Cp0=(0.000344736,'J/(mol*K)'), CpInf=(0.00241278,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.14736589441911 [kcal/mol] +Sf298: 81.28627351867581 [cal/(mol-K)] +O 12.43347606 9.78445353 9.78445353 +O 15.02082623 10.87404225 10.87404225 +N 13.07507497 11.87926515 11.87926515 +N 14.49593117 11.88911907 11.88911907 +C 10.68901783 11.31643965 11.31643965 +C 12.12597667 10.87989464 10.87989464 +H 10.52957392 12.37752121 12.37752121 +H 10.0347118 10.72155796 10.72155796 +H 10.4305389 11.1234153 11.1234153 +H 12.74790124 12.77541415 12.77541415 +""", +) + + +entry( + index = 945, + label = "OCCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53256,0.0726676,-9.24245e-05,6.51058e-08,-1.86503e-11,-42031,41.3506], Tmin=(298.15,'K'), Tmax=(830.393,'K')), NASAPolynomial(coeffs=[4.94429,0.031835,-1.86662e-05,5.89079e-09,-8.22997e-13,-43438.9,2.03009], Tmin=(830.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-350.636,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267119,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.58687273714553 [kcal/mol] +Sf298: 78.12489954426476 [cal/(mol-K)] +O 12.71945524 11.3691936 11.3691936 +O 9.8985037 12.01171835 12.01171835 +O 14.13261478 11.60869867 11.60869867 +C 12.02301555 10.99237972 10.99237972 +C 10.56634085 10.79031326 10.79031326 +H 12.44406763 10.06173545 10.06173545 +H 12.10488575 11.7866022 11.7866022 +H 10.50073654 10.06492696 10.06492696 +H 10.03285736 10.382074 10.382074 +H 10.31586734 12.37139743 12.37139743 +H 14.18328389 12.56974051 12.56974051 +""", +) + + +entry( + index = 946, + label = "CONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5561,0.0570577,-7.40442e-05,5.4111e-08,-1.60957e-11,-14074.9,36.0665], Tmin=(298.15,'K'), Tmax=(805.254,'K')), NASAPolynomial(coeffs=[3.98659,0.0245589,-1.35086e-05,3.99563e-09,-5.37364e-13,-15128.6,5.9187], Tmin=(805.254,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-117.753,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0021547,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.549875172564956 [kcal/mol] +Sf298: 70.87416357897308 [cal/(mol-K)] +O 11.91090057 11.24504347 11.24504347 +O 10.37798882 10.6883198 10.6883198 +N 10.9613504 11.78745496 11.78745496 +C 13.20529542 11.18108259 11.18108259 +H 13.87565824 10.79844051 10.79844051 +H 13.52270191 12.17539904 12.17539904 +H 13.18871555 10.49895627 10.49895627 +H 10.22434213 12.07184693 12.07184693 +H 10.06176259 10.04528159 10.04528159 +""", +) + + +entry( + index = 947, + label = "NN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55561,0.0657023,-9.49881e-05,7.35513e-08,-2.26387e-11,40122.3,34.7374], Tmin=(298.15,'K'), Tmax=(788.592,'K')), NASAPolynomial(coeffs=[5.98827,0.0223646,-1.2554e-05,3.86214e-09,-5.45661e-13,38774.8,-4.45264], Tmin=(788.592,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(333.112,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215462,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 82.61720395076313 [kcal/mol] +Sf298: 71.82488099799062 [cal/(mol-K)] +N 10.34925236 10.55070988 10.55070988 +N 11.44252856 9.70291081 9.70291081 +C 15.08360707 10.90423921 10.90423921 +C 13.82456145 10.50930779 10.50930779 +C 12.60199399 10.18213316 10.18213316 +H 15.34673303 11.95462141 11.95462141 +H 15.90417054 10.19384902 10.19384902 +H 10.48727972 11.46172441 11.46172441 +H 9.52870877 10.07389956 10.07389956 +""", +) + + +entry( + index = 948, + label = "CC(=C)C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22022,0.0663371,-6.57519e-05,3.73002e-08,-8.96972e-12,7245,43.1328], Tmin=(298.15,'K'), Tmax=(938.516,'K')), NASAPolynomial(coeffs=[1.98769,0.0398787,-2.34641e-05,7.26138e-09,-9.68027e-13,6079.75,13.5771], Tmin=(938.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.2225,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.73661913563335 [kcal/mol] +Sf298: 72.03640963599135 [cal/(mol-K)] +N 13.89190831 10.40011191 10.40011191 +C 11.0422588 10.68185962 10.68185962 +C 11.9733634 11.85506213 11.85506213 +C 13.41537704 11.59182767 11.59182767 +C 11.55620666 13.13333454 13.13333454 +H 10.00288716 11.00689012 11.00689012 +H 11.25814721 10.12153354 10.12153354 +H 11.18801149 9.98368124 9.98368124 +H 14.04505312 12.48826023 12.48826023 +H 12.2629659 13.95133799 13.95133799 +H 10.50946007 13.39637599 13.39637599 +H 14.90906152 10.42153727 10.42153727 +""", +) + + +entry( + index = 949, + label = "C=COOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.773,0.0688966,-8.02897e-05,5.24426e-08,-1.41369e-11,-11685.9,41.1238], Tmin=(298.15,'K'), Tmax=(866.757,'K')), NASAPolynomial(coeffs=[3.69294,0.034445,-2.06733e-05,6.5926e-09,-9.13451e-13,-12980.3,6.17197], Tmin=(866.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-98.6654,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.592706593731005 [kcal/mol] +Sf298: 73.58552370431163 [cal/(mol-K)] +O 13.66566152 10.23633819 10.23633819 +O 12.80273044 10.10154788 10.10154788 +C 14.70339053 11.14665274 11.14665274 +C 11.54830546 10.59901829 10.59901829 +C 11.06466771 11.17355081 11.17355081 +H 14.30720842 12.14562457 12.14562457 +H 15.26938443 10.77589693 10.77589693 +H 15.34591136 11.17225365 11.17225365 +H 10.96966003 10.44563241 10.44563241 +H 10.03870068 11.50940487 11.50940487 +H 11.65467762 11.30269119 11.30269119 +""", +) + + +entry( + index = 950, + label = "CC(C)=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30212,0.0746867,-9.30548e-05,6.7085e-08,-2.00135e-11,-7361.22,40.6575], Tmin=(298.15,'K'), Tmax=(796.595,'K')), NASAPolynomial(coeffs=[4.463,0.0356925,-1.96234e-05,5.62651e-09,-7.24335e-13,-8598.27,4.96166], Tmin=(796.595,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.1326,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292909,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.380753130551012 [kcal/mol] +Sf298: 80.525875605827 [cal/(mol-K)] +O 15.53659001 12.45181241 12.45181241 +C 11.28841412 13.10503553 13.10503553 +C 10.95240882 10.61200132 10.61200132 +C 11.91691723 11.75797352 11.75797352 +C 13.24072661 11.55915959 11.55915959 +C 14.39690458 12.13872858 12.13872858 +H 10.65003934 13.3835253 13.3835253 +H 12.03701947 13.87935199 13.87935199 +H 10.63352758 13.05647885 13.05647885 +H 10.41659201 10.47108443 10.47108443 +H 10.18809529 10.82968822 10.82968822 +H 11.46063133 9.68554399 9.68554399 +""", +) + + +entry( + index = 951, + label = "CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21933,0.0545596,-5.11569e-05,2.92735e-08,-7.37981e-12,4068.45,39.2463], Tmin=(298.15,'K'), Tmax=(886.925,'K')), NASAPolynomial(coeffs=[0.922919,0.0358781,-1.95618e-05,5.52453e-09,-6.85569e-13,3333.68,19.7594], Tmin=(886.925,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(32.4014,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267144,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.203553216548258 [kcal/mol] +Sf298: 69.82324461804137 [cal/(mol-K)] +N 13.18672018 11.76987115 11.76987115 +C 11.98140086 11.68494246 11.68494246 +C 10.80226793 11.161539 11.161539 +C 14.21148306 11.11906374 11.11906374 +H 11.75812632 12.70088634 12.70088634 +H 12.13419458 11.05665415 11.05665415 +H 10.99282531 10.13938983 10.13938983 +H 9.89283966 11.15795138 11.15795138 +H 10.63670607 11.78517715 11.78517715 +H 15.11752808 11.16662034 11.16662034 +H 14.24520373 10.49911995 10.49911995 +""", +) + + +entry( + index = 952, + label = "[O-]N=[NH+]OCOC", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18117,0.0890608,-0.000113265,7.98013e-08,-2.29737e-11,-20691,46.5299], Tmin=(298.15,'K'), Tmax=(823.089,'K')), NASAPolynomial(coeffs=[5.8773,0.0401778,-2.4178e-05,7.64282e-09,-1.05612e-12,-22346.8,-0.0378568], Tmin=(823.089,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.343,'kJ/mol'), Cp0=(0.000345311,'J/(mol*K)'), CpInf=(0.0031888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.42928917514892 [kcal/mol] +Sf298: 89.18368096241589 [cal/(mol-K)] +O 11.7919354 10.93468693 10.93468693 +O 14.01222292 11.67592029 11.67592029 +O 15.66277315 12.28913881 12.28913881 +N 15.11532926 10.91842916 10.91842916 +N 16.00898175 11.33771937 11.33771937 +C 12.8442767 11.42986098 11.42986098 +C 10.80469498 11.89979713 11.89979713 +H 12.62505506 12.39501851 12.39501851 +H 13.13145797 10.67983206 10.67983206 +H 10.04844684 12.04902215 12.04902215 +H 11.27046647 12.86313413 12.86313413 +H 10.32770971 11.49442425 11.49442425 +H 15.49439233 10.30540024 10.30540024 +""", +) + + +entry( + index = 953, + label = "CN=N[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13651,0.0225532,-1.52384e-05,5.08876e-09,-6.20984e-13,7718.3,2.54459], Tmin=(298.15,'K'), Tmax=(1023.42,'K')), NASAPolynomial(coeffs=[2.05164,0.019723,-1.21845e-05,3.8122e-09,-4.83264e-13,7491.88,-2.08261], Tmin=(1023.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(64.5315,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.753104728007937 [kcal/mol] +Sf298: 30.021253245127 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02879623 1.63360336 12.66877998 +Pt 2.81968167 1.61336406 12.56949516 +Pt 5.6795317 1.63302787 12.60241923 +Pt 1.4336762 4.07214635 12.58097481 +Pt 4.2691704 4.07864662 12.60309851 +Pt 7.09183614 4.07807207 12.60238055 +Pt 2.84357349 6.52868346 12.59675392 +Pt 5.66501122 6.49476709 12.65494217 +Pt 8.50417921 6.53845841 12.58083723 +Pt 0.03916376 -0.01802073 14.95003614 +Pt 2.87737235 -0.00141317 14.93290756 +Pt 5.70332856 -0.01194934 14.9150389 +Pt 1.47031626 2.43943052 14.93302338 +Pt 4.2171998 2.40139514 14.87120102 +Pt 7.17172587 2.42332979 15.04967223 +Pt 2.86915501 4.89228734 14.91728171 +Pt 5.71026505 4.93978852 15.04061931 +Pt 8.59104136 4.927176 14.87655378 +N 6.31235971 3.53752005 17.68392623 +N 6.325737 3.60251573 16.47072973 +C 5.65614422 4.60135776 18.47022001 +H 4.57978482 4.4036283 18.46711097 +H 6.03970207 4.54318041 19.48538471 +H 5.84817946 5.57840227 18.01919495 + + The two lowest frequencies, 0.0 and 64.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 954, + label = "C=C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19735,0.0699582,-9.14973e-05,6.55038e-08,-1.90341e-11,8366.72,38.3863], Tmin=(298.15,'K'), Tmax=(818.965,'K')), NASAPolynomial(coeffs=[4.99806,0.0299292,-1.81793e-05,5.81902e-09,-8.14111e-13,7024.39,0.485069], Tmin=(818.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.619,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241283,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.54073515182134 [kcal/mol] +Sf298: 74.51197522470335 [cal/(mol-K)] +O 9.67074695 10.98857367 10.98857367 +C 11.88197705 11.84086103 11.84086103 +C 10.87434406 10.77538527 10.77538527 +C 15.71858382 11.05274392 11.05274392 +C 13.19017665 11.59037667 11.59037667 +C 14.42504463 11.32153093 11.32153093 +H 11.50603044 12.85739426 12.85739426 +H 11.28139675 9.74880798 9.74880798 +H 16.45701676 11.84328826 11.84328826 +H 16.08539528 10.03642913 10.03642913 +""", +) + + +entry( + index = 955, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.243577,0.0294669,-2.86888e-05,1.58333e-08,-3.76578e-12,-41650.3,7.1714], Tmin=(298.15,'K'), Tmax=(891.983,'K')), NASAPolynomial(coeffs=[2.21349,0.0206334,-1.38344e-05,4.73154e-09,-6.54338e-13,-42001.8,-2.10717], Tmin=(891.983,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-346.313,'kJ/mol'), Cp0=(8.31572,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.46788153274112 [kcal/mol] +Sf298: 32.1900334131901 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01132255 1.64846766 12.58015684 +Pt 2.8158525 1.64836944 12.57932404 +Pt 5.64789208 1.6464448 12.58899316 +Pt 1.4043035 4.09596882 12.58123708 +Pt 4.25035619 4.10878086 12.63358719 +Pt 7.05661876 4.10215507 12.61333756 +Pt 2.81609661 6.5501292 12.59145053 +Pt 5.64909265 6.53258556 12.62601586 +Pt 8.47975336 6.5500811 12.58675437 +Pt -0.05076058 0.05209673 14.90131483 +Pt 2.80327203 0.04813919 14.90080478 +Pt 5.62261893 0.02826279 14.91604631 +Pt 1.37394155 2.48075875 14.92221395 +Pt 4.19554673 2.46175816 14.90763037 +Pt 7.04673236 2.4657386 14.90102708 +Pt 2.76496804 4.93003313 14.91223014 +Pt 5.59352025 4.94411658 15.02131585 +Pt 8.47113798 4.9303914 14.89707136 +O 5.28265419 5.4216041 19.17195908 +O 5.82283126 4.8923121 17.01984736 +C 4.84256696 5.50798287 17.83822902 +H 3.86644713 5.0128083 17.6933373 +H 4.74807896 6.57992687 17.61855262 +H 5.33583792 4.48578501 19.41500559 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 956, + label = "CC(=O)NN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09639,0.070191,-9.14556e-05,6.73488e-08,-2.01852e-11,-16876.9,39.3625], Tmin=(298.15,'K'), Tmax=(800.511,'K')), NASAPolynomial(coeffs=[4.93532,0.0300596,-1.62601e-05,4.72824e-09,-6.29475e-13,-18162.8,2.4009], Tmin=(800.511,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.175,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00267165,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.536302457967544 [kcal/mol] +Sf298: 77.76429507886199 [cal/(mol-K)] +O 12.17038847 9.93094932 9.93094932 +N 13.16631888 11.65778393 11.65778393 +N 14.48408182 11.28992631 11.28992631 +C 10.74297148 11.56449381 11.56449381 +C 12.08105482 10.94446397 10.94446397 +H 10.35376196 12.11928128 12.11928128 +H 10.80416354 12.24278159 12.24278159 +H 10.04288634 10.76218474 10.76218474 +H 13.00147466 12.527414 12.527414 +H 15.03468253 11.2033764 11.2033764 +H 14.90519599 11.99301954 11.99301954 +""", +) + + +entry( + index = 957, + label = "CCCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.49853,0.0743542,-7.32766e-05,4.26927e-08,-1.06858e-11,-10745.1,45.5448], Tmin=(298.15,'K'), Tmax=(904.432,'K')), NASAPolynomial(coeffs=[1.99178,0.0456496,-2.56697e-05,7.60094e-09,-9.85781e-13,-11919.1,14.8847], Tmin=(904.432,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.3788,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034467,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.58316165306567 [kcal/mol] +Sf298: 77.85015112703847 [cal/(mol-K)] +O 15.23801523 10.70048573 10.70048573 +N 13.94929185 11.31447879 11.31447879 +C 11.78065366 11.98223414 11.98223414 +C 13.13119206 11.30833534 11.30833534 +C 10.88282168 11.2175949 11.2175949 +H 11.95387181 12.99995538 12.99995538 +H 11.27146616 12.09557135 12.09557135 +H 13.64044669 11.81659561 11.81659561 +H 12.98620981 10.2633801 10.2633801 +H 11.36324433 11.10241281 11.10241281 +H 9.93656372 11.74372247 11.74372247 +H 10.6562615 10.2182878 10.2182878 +H 14.15697638 12.28323946 12.28323946 +H 15.60380335 11.12562658 11.12562658 +""", +) + + +entry( + index = 958, + label = "NN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3876,0.0548017,-7.54995e-05,5.63815e-08,-1.68466e-11,-8523.84,34.1797], Tmin=(298.15,'K'), Tmax=(807.478,'K')), NASAPolynomial(coeffs=[4.55399,0.0204145,-1.16193e-05,3.63995e-09,-5.1716e-13,-9644.85,2.17511], Tmin=(807.478,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4997,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189593,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.635366374034271 [kcal/mol] +Sf298: 67.60489480592689 [cal/(mol-K)] +O 10.02398093 10.83872127 10.83872127 +N 13.49447066 11.25363401 11.25363401 +N 12.31421067 10.72429576 10.72429576 +C 11.20411834 11.22495925 11.22495925 +H 11.05477414 11.99499969 11.99499969 +H 13.36839055 11.55916058 11.55916058 +H 14.18748852 10.51519341 10.51519341 +H 10.23692315 10.1834042 10.1834042 +""", +) + + +entry( + index = 959, + label = "CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.25793,0.0374397,-5.28148e-05,4.24273e-08,-1.38004e-11,3176.45,29.338], Tmin=(298.15,'K'), Tmax=(746.763,'K')), NASAPolynomial(coeffs=[2.96818,0.0148043,-7.35066e-06,1.84224e-09,-2.14324e-13,2545.22,10.1832], Tmin=(746.763,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.2864,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.098365740649008 [kcal/mol] +Sf298: 62.260044441395564 [cal/(mol-K)] +O 12.94110854 10.72885543 10.72885543 +N 12.02843305 10.66371307 10.66371307 +C 10.67638558 10.8594675 10.8594675 +H 10.07844178 9.98858739 9.98858739 +H 10.24069198 11.72739169 11.72739169 +H 10.72586612 10.99516954 10.99516954 +""", +) + + +entry( + index = 960, + label = "ON=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11954,0.0536361,-7.95214e-05,6.14018e-08,-1.86894e-11,-27074.9,32.904], Tmin=(298.15,'K'), Tmax=(798.045,'K')), NASAPolynomial(coeffs=[5.26349,0.016633,-9.97543e-06,3.30887e-09,-4.92152e-13,-28253.4,-1.0498], Tmin=(798.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.529,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.496777049024274 [kcal/mol] +Sf298: 67.14026608492837 [cal/(mol-K)] +O 9.95048902 11.30219143 11.30219143 +O 13.04282828 10.4464376 10.4464376 +N 12.15784211 11.17191029 11.17191029 +C 10.95809007 10.75609418 10.75609418 +H 10.63281911 9.96782987 9.96782987 +H 10.33252079 11.99160737 11.99160737 +H 13.89249231 10.8596635 10.8596635 +""", +) + + +entry( + index = 961, + label = "CCC(=O)NC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56351,0.0818679,-8.48963e-05,5.25892e-08,-1.39704e-11,-34127.4,46.4743], Tmin=(298.15,'K'), Tmax=(862.911,'K')), NASAPolynomial(coeffs=[2.62151,0.0485584,-2.69881e-05,7.84578e-09,-1.00603e-12,-35367.3,12.8709], Tmin=(862.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-285.631,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370527,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.59220879253611 [kcal/mol] +Sf298: 82.54652537358648 [cal/(mol-K)] +O 13.58389984 13.131755 13.131755 +N 14.56820342 11.12439761 11.12439761 +C 12.1331911 11.23351768 11.23351768 +C 10.92987296 12.14354911 12.14354911 +C 15.94534701 11.56323958 11.56323958 +C 13.48037745 11.93984489 11.93984489 +H 12.10639651 10.82690965 10.82690965 +H 12.09766438 10.36697988 10.36697988 +H 10.97002041 13.01906378 13.01906378 +H 10.90721984 12.49933637 12.49933637 +H 10.00324921 11.60202464 11.60202464 +H 16.33963709 11.27949221 11.27949221 +H 15.97386941 12.64685592 12.64685592 +H 16.5779213 11.12361345 11.12361345 +H 14.40233205 10.14666743 10.14666743 +""", +) + + +entry( + index = 962, + label = "C=COC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.41323,0.0877943,-8.71149e-05,5.03274e-08,-1.24084e-11,-23190.4,49.1128], Tmin=(298.15,'K'), Tmax=(917.491,'K')), NASAPolynomial(coeffs=[2.51599,0.0532252,-3.05982e-05,9.26127e-09,-1.21863e-12,-24645.4,11.5417], Tmin=(917.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.319,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039639,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.88473226716696 [kcal/mol] +Sf298: 81.45011608819347 [cal/(mol-K)] +O 12.74282827 11.47043171 11.47043171 +C 12.03848077 11.99958095 11.99958095 +C 10.86075219 11.06380923 11.06380923 +C 11.61765367 13.44282975 13.44282975 +C 14.06884559 11.74799614 11.74799614 +C 14.88784231 12.44644433 12.44644433 +H 12.71519228 11.94887478 11.94887478 +H 11.21365129 10.04624889 10.04624889 +H 10.19341927 11.05392094 11.05392094 +H 10.29375757 11.39067774 11.39067774 +H 12.47987454 14.07742492 14.07742492 +H 11.09368942 13.84618204 13.84618204 +H 10.94604292 13.48448861 13.48448861 +H 14.43192832 11.28670084 11.28670084 +H 15.92653982 12.528814 12.528814 +H 14.58363896 12.94446 12.94446 +""", +) + + +entry( + index = 963, + label = "CCONC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35459,0.0730009,-7.09368e-05,4.12555e-08,-1.03961e-11,-9535.69,44.9591], Tmin=(298.15,'K'), Tmax=(895.474,'K')), NASAPolynomial(coeffs=[1.72071,0.0458611,-2.54718e-05,7.405e-09,-9.4498e-13,-10623.7,16.3204], Tmin=(895.474,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-81.2304,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.17838357117777 [kcal/mol] +Sf298: 77.69676219027778 [cal/(mol-K)] +O 12.76946933 10.90118983 10.90118983 +N 11.89492751 12.02717116 12.02717116 +C 13.97964931 10.9884185 10.9884185 +C 14.92789476 12.07838391 12.07838391 +C 10.65307248 11.44920257 11.44920257 +H 13.72154652 11.13545959 11.13545959 +H 14.42929708 9.99817958 9.99817958 +H 15.84905312 12.06701915 12.06701915 +H 14.46819839 13.06226528 13.06226528 +H 15.18840869 11.92046882 11.92046882 +H 10.21949401 10.68248496 10.68248496 +H 9.93945872 12.26769392 12.26769392 +H 10.85141677 11.01040369 11.01040369 +H 11.69176398 12.42945669 12.42945669 +""", +) + + +entry( + index = 964, + label = "OCNN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00243,0.0632705,-8.33982e-05,5.94033e-08,-1.70641e-11,-20343.1,38.4319], Tmin=(298.15,'K'), Tmax=(829.857,'K')), NASAPolynomial(coeffs=[4.73303,0.0259851,-1.60037e-05,5.26224e-09,-7.53902e-13,-21627,2.55542], Tmin=(829.857,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-170.091,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215439,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.8664272756707 [kcal/mol] +Sf298: 73.46454073782927 [cal/(mol-K)] +O 9.90082951 12.14007216 12.14007216 +O 14.04108106 11.72841263 11.72841263 +N 11.99436682 11.09527973 11.09527973 +N 12.88062294 11.76998652 11.76998652 +C 10.5810444 11.2078569 11.2078569 +H 10.51110695 11.46785402 11.46785402 +H 10.1019466 10.24779781 10.24779781 +H 12.33318299 10.69751904 10.69751904 +H 10.18858941 13.03220698 13.03220698 +""", +) + + +entry( + index = 965, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.48911,0.0457575,-4.78418e-05,3.05119e-08,-8.34736e-12,-27844.8,34.7329], Tmin=(298.15,'K'), Tmax=(846.215,'K')), NASAPolynomial(coeffs=[1.54002,0.0267122,-1.40822e-05,3.91547e-09,-4.89917e-13,-28526.7,15.9675], Tmin=(846.215,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.508,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.49681169958767 [kcal/mol] +Sf298: 64.21932217851669 [cal/(mol-K)] +O 10.12386307 11.8762623 11.8762623 +C 11.07968181 10.82466456 10.82466456 +C 12.5116999 11.33570455 11.33570455 +H 10.81749044 10.26636065 10.26636065 +H 10.95938489 10.14982975 10.14982975 +H 12.77756872 11.88119151 11.88119151 +H 12.64000263 12.00629729 12.00629729 +H 13.20859605 10.50197295 10.50197295 +H 10.15526638 12.48458738 12.48458738 +""", +) + + +entry( + index = 966, + label = "C=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58029,0.0713989,-8.86106e-05,6.12603e-08,-1.73054e-11,-12346.8,41.0239], Tmin=(298.15,'K'), Tmax=(838.276,'K')), NASAPolynomial(coeffs=[4.5486,0.03261,-1.92015e-05,6.05995e-09,-8.42777e-13,-13709.7,3.24076], Tmin=(838.276,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-103.908,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267118,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.68544853647272 [kcal/mol] +Sf298: 76.45835388933031 [cal/(mol-K)] +O 14.21648986 11.58956545 11.58956545 +O 15.55511447 11.9907357 11.9907357 +C 13.34483988 11.52238686 11.52238686 +C 12.03725437 10.98313479 10.98313479 +C 10.87739007 11.63133501 11.63133501 +H 13.78827994 10.84550599 10.84550599 +H 13.23431518 12.51683597 12.51683597 +H 12.07077141 9.99273257 9.99273257 +H 10.81577545 12.62154695 12.62154695 +H 9.94872462 11.18284761 11.18284761 +H 16.07111679 11.2140217 11.2140217 +""", +) + + +entry( + index = 967, + label = "O=C=COCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22421,0.073817,-0.000101304,7.45295e-08,-2.19949e-11,-49004.4,40.0165], Tmin=(298.15,'K'), Tmax=(812.581,'K')), NASAPolynomial(coeffs=[6.01199,0.0283533,-1.73839e-05,5.68228e-09,-8.14292e-13,-50505.5,-2.62636], Tmin=(812.581,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-408.303,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.28228423740417 [kcal/mol] +Sf298: 79.0140147463038 [cal/(mol-K)] +O 12.15534497 10.66291626 10.66291626 +O 11.43878996 10.25375437 10.25375437 +O 15.07553093 10.98788584 10.98788584 +C 11.08866068 10.76100782 10.76100782 +C 13.20800001 11.56298375 11.56298375 +C 14.19089861 11.25787881 11.25787881 +H 10.81716721 11.80568617 11.80568617 +H 10.27138337 10.1981135 10.1981135 +H 13.23715018 12.48294223 12.48294223 +H 11.52096964 9.29189994 9.29189994 +""", +) + + +entry( + index = 968, + label = "N=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56299,0.0471652,-5.36757e-05,3.47882e-08,-9.39225e-12,15248,35.7888], Tmin=(298.15,'K'), Tmax=(861.818,'K')), NASAPolynomial(coeffs=[2.27921,0.0246907,-1.45586e-05,4.52869e-09,-6.14418e-13,14413.4,13.1481], Tmin=(861.818,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(125.765,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.1314616037118 [kcal/mol] +Sf298: 65.87077772605072 [cal/(mol-K)] +N 10.1166605 11.27068769 11.27068769 +N 13.68062494 11.42979219 11.42979219 +C 11.33560778 11.65100277 11.65100277 +C 12.50400831 10.96420649 10.96420649 +H 11.55963152 12.55784675 12.55784675 +H 12.27794312 10.05823658 10.05823658 +H 10.04249495 10.40752235 10.40752235 +H 14.38439875 10.84900502 10.84900502 +""", +) + + +entry( + index = 969, + label = "CCCC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33363,0.0786333,-8.33465e-05,5.22103e-08,-1.39432e-11,-19619.1,45.4717], Tmin=(298.15,'K'), Tmax=(860.585,'K')), NASAPolynomial(coeffs=[2.77414,0.0455978,-2.57682e-05,7.60828e-09,-9.86916e-13,-20842.5,12.2477], Tmin=(860.585,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.88,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344736,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.884757227690706 [kcal/mol] +Sf298: 81.37144519259549 [cal/(mol-K)] +O 15.40759391 10.01205871 10.01205871 +C 11.91583628 10.96682268 10.96682268 +C 12.67522316 12.24952555 12.24952555 +C 10.40099762 11.14014629 11.14014629 +C 14.18665816 12.13716569 12.13716569 +C 14.83236325 11.01632858 11.01632858 +H 12.24725493 10.14918727 10.14918727 +H 12.17072739 10.67281579 10.67281579 +H 12.34443919 13.05307574 13.05307574 +H 12.40038332 12.56354444 12.56354444 +H 10.04355157 11.94364944 11.94364944 +H 10.11523214 11.39011582 11.39011582 +H 9.87252851 10.22675702 10.22675702 +H 14.80544603 13.01621188 13.01621188 +""", +) + + +entry( + index = 970, + label = "COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.9784,0.0411126,-4.06586e-05,2.72128e-08,-8.22633e-12,-22651.9,33.1251], Tmin=(298.15,'K'), Tmax=(764.687,'K')), NASAPolynomial(coeffs=[0.730618,0.0269397,-1.28526e-05,2.9671e-09,-2.9835e-13,-23066.1,20.7829], Tmin=(764.687,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.017,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215414,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.17174725735833 [kcal/mol] +Sf298: 64.63198156004944 [cal/(mol-K)] +O 11.88994804 10.88872986 10.88872986 +C 11.01881785 11.30638605 11.30638605 +C 13.23614054 10.76692261 10.76692261 +H 11.00792948 10.5828963 10.5828963 +H 10.01933762 11.37728902 11.37728902 +H 11.31295396 12.28769031 12.28769031 +H 13.62251022 11.72488036 11.72488036 +H 13.82671616 10.45657019 10.45657019 +H 13.33334209 10.0146648 10.0146648 +""", +) + + +entry( + index = 971, + label = "OCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80899,0.0688088,-8.04669e-05,5.25278e-08,-1.41101e-11,-69136.4,42.2108], Tmin=(298.15,'K'), Tmax=(871.031,'K')), NASAPolynomial(coeffs=[3.78589,0.0339306,-2.04022e-05,6.55503e-09,-9.14958e-13,-70459.4,6.6187], Tmin=(871.031,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-576.37,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267102,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -134.7903838381635 [kcal/mol] +Sf298: 75.27198855113011 [cal/(mol-K)] +O 11.81950549 11.28753855 11.28753855 +O 13.81838119 10.88129779 10.88129779 +O 10.18669488 12.00465172 12.00465172 +C 13.00074098 11.84807464 11.84807464 +C 10.83228269 10.89695842 10.89695842 +H 13.51596981 12.32567097 12.32567097 +H 12.75421452 12.57780007 12.57780007 +H 10.13078963 10.27761543 10.27761543 +H 11.2794913 10.33484324 10.33484324 +H 14.15153267 10.2770084 10.2770084 +H 9.70356783 12.48312662 12.48312662 +""", +) + + +entry( + index = 972, + label = "NNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53271,0.0618945,-6.8657e-05,4.39709e-08,-1.17191e-11,13099.4,39.8436], Tmin=(298.15,'K'), Tmax=(876.089,'K')), NASAPolynomial(coeffs=[2.92619,0.0324031,-1.81603e-05,5.54284e-09,-7.52691e-13,11967.7,9.53798], Tmin=(876.089,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(107.43,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.35822626502202 [kcal/mol] +Sf298: 70.50262403330666 [cal/(mol-K)] +N 11.90569912 10.73775571 10.73775571 +N 13.84180583 11.96107904 11.96107904 +N 11.00472817 11.37741799 11.37741799 +C 13.11130627 11.50044926 11.50044926 +H 13.71635712 10.86630287 10.86630287 +H 12.81450317 12.39133989 12.39133989 +H 12.15401029 9.84316062 9.84316062 +H 14.49381799 11.25670523 11.25670523 +H 14.3758629 12.80151904 12.80151904 +H 10.3941417 11.97557786 11.97557786 +H 11.54209697 11.97608286 11.97608286 +""", +) + + +entry( + index = 973, + label = "CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54023,0.0540701,-6.12406e-05,4.24771e-08,-1.25486e-11,14858.4,36.0864], Tmin=(298.15,'K'), Tmax=(795.441,'K')), NASAPolynomial(coeffs=[2.28657,0.0297986,-1.54725e-05,4.11975e-09,-4.93649e-13,14090.4,13.9044], Tmin=(795.441,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.724,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241241,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.874436672332088 [kcal/mol] +Sf298: 70.263956711128 [cal/(mol-K)] +N 12.11765073 11.06043799 11.06043799 +N 12.94545239 11.51600494 11.51600494 +C 10.74527028 11.03379481 11.03379481 +C 14.3177233 11.54295418 11.54295418 +H 10.12131529 11.62637458 11.62637458 +H 10.38994613 10.00220599 10.00220599 +H 10.68232783 11.41447681 11.41447681 +H 14.94228465 10.94906716 10.94906716 +H 14.67235341 12.57489505 12.57489505 +H 14.37824288 11.16521751 11.16521751 +""", +) + + +entry( + index = 974, + label = "C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.10138,0.0733845,-6.13463e-05,2.97451e-08,-6.30077e-12,-2710.28,47.7214], Tmin=(298.15,'K'), Tmax=(1021.31,'K')), NASAPolynomial(coeffs=[0.64447,0.0508737,-2.82744e-05,8.15061e-09,-1.01315e-12,-3883.57,19.8817], Tmin=(1021.31,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.207,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.89642490947191 [kcal/mol] +Sf298: 75.61927094123472 [cal/(mol-K)] +C 12.01428832 10.92450434 10.92450434 +C 13.07181236 12.02347516 12.02347516 +C 10.78762304 11.00773304 11.00773304 +C 13.73919278 11.95040295 11.95040295 +C 15.04295982 11.74267619 11.74267619 +H 12.48867979 9.94320056 9.94320056 +H 11.6892278 11.00232263 11.00232263 +H 13.83507845 11.96833637 11.96833637 +H 12.57953887 13.00034954 13.00034954 +H 10.04996531 10.24807057 10.24807057 +H 11.05123375 10.85062278 10.85062278 +H 10.30170277 11.98486805 11.98486805 +H 13.09725921 12.0758849 12.0758849 +H 15.72765479 11.6159023 11.6159023 +H 15.46889208 11.69179119 11.69179119 +""", +) + + +entry( + index = 975, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98844,0.0415628,-2.53112e-05,5.9874e-09,2.83003e-13,-11339.5,16.6618], Tmin=(298.15,'K'), Tmax=(858.901,'K')), NASAPolynomial(coeffs=[-0.756442,0.0380171,-2.29468e-05,7.1233e-09,-9.12434e-13,-11632,10.4349], Tmin=(858.901,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.8972,'kJ/mol'), Cp0=(8.31473,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.46414729146869 [kcal/mol] +Sf298: 33.08443520193189 [cal/(mol-K)] +46 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00026819 1.62715286 12.58432776 +Pt 2.83092027 1.62585905 12.58614768 +Pt 5.66215312 1.6284673 12.59246228 +Pt 1.41644142 4.08010985 12.58672725 +Pt 4.2628398 4.08820367 12.62755947 +Pt 7.06340121 4.08789594 12.62489452 +Pt 2.83053524 6.52949927 12.59044388 +Pt 5.66304638 6.50856984 12.62750827 +Pt 8.49270274 6.53085636 12.59144668 +Pt -0.00356551 -0.01006335 14.90110761 +Pt 2.8318539 -0.01087571 14.90980694 +Pt 5.66112868 -0.01297959 14.91462737 +Pt 1.41463972 2.4375629 14.91512347 +Pt 4.24121761 2.43581721 14.90903216 +Pt 7.08090261 2.43700564 14.9086437 +Pt 2.82925802 4.88714386 14.91392541 +Pt 5.66421103 4.88989977 15.15259719 +Pt 8.49928579 4.88931224 14.90994254 +C 5.35096331 6.05631795 17.98445283 +C 5.39264354 5.83610806 19.50914798 +C 5.71766189 4.77699605 17.25347651 +H 4.34833983 6.39031106 17.69607659 +H 6.04585582 6.85941838 17.71850138 +H 4.68894288 5.05877858 19.81675026 +H 5.12702998 6.76010862 20.02862462 +H 6.39236608 5.538795 19.83571023 +H 6.74130898 4.46602995 17.47776305 +H 5.03243317 3.96022012 17.49549323 + + The two lowest frequencies, 0.0 and 62.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 976, + label = "CN=NC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45427,0.0591597,-7.7385e-05,5.70846e-08,-1.72405e-11,3105.62,36.3539], Tmin=(298.15,'K'), Tmax=(790.24,'K')), NASAPolynomial(coeffs=[4.04107,0.0262825,-1.49802e-05,4.4393e-09,-5.85987e-13,2079.03,6.54665], Tmin=(790.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.2316,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215489,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.789160313893404 [kcal/mol] +Sf298: 73.59576021024027 [cal/(mol-K)] +O 14.04146973 12.23120615 12.23120615 +N 11.72232405 10.60968768 10.60968768 +N 12.95871068 10.71125462 10.71125462 +C 11.01532839 10.83501726 10.83501726 +C 13.82420165 11.08005541 11.08005541 +H 11.33133288 11.77302347 11.77302347 +H 11.24912778 10.0052051 10.0052051 +H 9.94774335 10.84597612 10.84597612 +H 14.41655374 10.21443861 10.21443861 +""", +) + + +entry( + index = 977, + label = "CCOC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.25143,0.0887745,-9.09044e-05,5.44929e-08,-1.39095e-11,-53964.7,48.8577], Tmin=(298.15,'K'), Tmax=(893.702,'K')), NASAPolynomial(coeffs=[2.8711,0.0524238,-2.98993e-05,8.99027e-09,-1.18217e-12,-55416.7,10.5832], Tmin=(893.702,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-451.005,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0039642,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.908718712741 [kcal/mol] +Sf298: 83.08809829885706 [cal/(mol-K)] +O 12.53106078 10.92001757 10.92001757 +O 13.40629343 11.91381113 11.91381113 +C 13.28908853 11.99695912 11.99695912 +C 11.11491672 10.97897627 10.97897627 +C 14.64007925 11.97751671 11.97751671 +C 10.33977828 11.64577082 11.64577082 +H 12.76956049 12.94955489 12.94955489 +H 10.79683524 9.94027266 9.94027266 +H 10.95028624 11.48566964 11.48566964 +H 9.26952525 11.63494868 11.63494868 +H 10.64584231 12.68528959 12.68528959 +H 10.50254264 11.11089969 11.11089969 +H 15.12362727 11.00950853 11.00950853 +H 14.51814281 12.12923 12.12923 +H 15.27956769 12.76318962 12.76318962 +H 13.89001051 11.09924552 11.09924552 +""", +) + + +entry( + index = 978, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46771,0.0780622,-9.09522e-05,5.82421e-08,-1.52993e-11,-77181.5,45.5398], Tmin=(298.15,'K'), Tmax=(887.11,'K')), NASAPolynomial(coeffs=[4.31125,0.0384767,-2.40159e-05,7.93791e-09,-1.12255e-12,-78739.1,4.23825], Tmin=(887.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-643.604,'kJ/mol'), Cp0=(0.00034472,'J/(mol*K)'), CpInf=(0.00292969,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -150.51392355159675 [kcal/mol] +Sf298: 79.07999159655023 [cal/(mol-K)] +O 11.41953573 10.39173089 10.39173089 +O 13.6857203 10.76242465 10.76242465 +O 14.19133528 12.93293524 12.93293524 +C 11.86418777 12.26017804 12.26017804 +C 11.03814749 11.01165393 11.01165393 +C 13.35522378 12.06031442 12.06031442 +H 11.49361152 12.70645408 12.70645408 +H 11.74740677 13.014947 13.014947 +H 11.08734653 10.29626228 10.29626228 +H 9.99525652 11.30710483 11.30710483 +H 12.24701598 9.91696829 9.91696829 +H 14.64916476 10.75084518 10.75084518 +""", +) + + +entry( + index = 979, + label = "CC(C#N)C", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.31725,0.0661326,-7.34966e-05,4.92808e-08,-1.40416e-11,273.165,39.6034], Tmin=(298.15,'K'), Tmax=(820.092,'K')), NASAPolynomial(coeffs=[2.72615,0.0366562,-1.95829e-05,5.45392e-09,-6.81399e-13,-718.073,11.6461], Tmin=(820.092,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(1.09128,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292935,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.305274187735718 [kcal/mol] +Sf298: 74.63130817507589 [cal/(mol-K)] +N 12.65869879 14.32966251 14.32966251 +C 12.15346009 11.80955619 11.80955619 +C 13.26693391 10.90565248 10.90565248 +C 10.75728786 11.4192233 11.4192233 +C 12.4358007 13.21714264 13.21714264 +H 12.15318089 11.71579748 11.71579748 +H 13.2927468 10.97002415 10.97002415 +H 14.24531819 11.19533259 11.19533259 +H 13.07316994 9.86915287 9.86915287 +H 9.98217733 12.04978606 12.04978606 +H 10.54744925 10.37992307 10.37992307 +H 10.7134847 11.52292245 11.52292245 +""", +) + + +entry( + index = 980, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64885,0.0749,-8.93231e-05,6.1077e-08,-1.73743e-11,-45431.6,42.9305], Tmin=(298.15,'K'), Tmax=(825.371,'K')), NASAPolynomial(coeffs=[4.00566,0.0378039,-2.19061e-05,6.62319e-09,-8.8057e-13,-46695.2,7.47094], Tmin=(825.371,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-378.969,'kJ/mol'), Cp0=(0.000344848,'J/(mol*K)'), CpInf=(0.00293025,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.17666335419393 [kcal/mol] +Sf298: 81.47793262974666 [cal/(mol-K)] +O 13.41219611 12.92571729 12.92571729 +O 11.31525155 9.74403952 9.74403952 +C 11.90179211 11.85170215 11.85170215 +C 14.25579112 10.88695825 10.88695825 +C 13.22568262 11.97300558 11.97300558 +C 11.0096851 10.6779955 10.6779955 +H 12.09110302 11.76706594 11.76706594 +H 11.32372885 12.76998545 12.76998545 +H 13.89215464 9.97051187 9.97051187 +H 15.20058896 11.18431717 11.18431717 +H 14.39435056 10.66590558 10.66590558 +H 9.99164731 10.74356248 10.74356248 +""", +) + + +entry( + index = 981, + label = "C=C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.16035,0.0921699,-0.000103182,6.55738e-08,-1.73797e-11,-8891.1,48.269], Tmin=(298.15,'K'), Tmax=(873.989,'K')), NASAPolynomial(coeffs=[4.25619,0.0490786,-2.92354e-05,9.17549e-09,-1.24938e-12,-10537.3,4.10674], Tmin=(873.989,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-76.0475,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370514,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.159718803688397 [kcal/mol] +Sf298: 84.05749971295687 [cal/(mol-K)] +O 12.69231816 11.38078972 11.38078972 +C 10.78448739 11.17357133 11.17357133 +C 10.16490907 12.54632172 12.54632172 +C 12.27103339 11.31642516 11.31642516 +C 13.16539199 11.41081973 11.41081973 +C 15.74496672 11.77356723 11.77356723 +C 14.46401492 11.59160949 11.59160949 +H 10.30615928 10.74191701 10.74191701 +H 10.64093589 10.49291926 10.49291926 +H 10.64271308 13.00913149 13.00913149 +H 10.2766177 13.22076014 13.22076014 +H 9.10061474 12.44152424 12.44152424 +H 12.70397413 11.31729555 11.31729555 +H 16.42516154 10.93278345 10.93278345 +H 16.1730321 12.76966565 12.76966565 +""", +) + + +entry( + index = 982, + label = "[O-]N=[NH+]CCC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70259,0.0802603,-8.41352e-05,5.09562e-08,-1.30622e-11,-4381.52,47.1755], Tmin=(298.15,'K'), Tmax=(891.664,'K')), NASAPolynomial(coeffs=[2.86198,0.0463327,-2.70725e-05,8.30119e-09,-1.10527e-12,-5730.81,11.5467], Tmin=(891.664,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.4811,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00344683,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.697365986214657 [kcal/mol] +Sf298: 81.45556268635123 [cal/(mol-K)] +O 15.15878095 12.57185683 12.57185683 +N 13.78222298 10.99912493 10.99912493 +N 14.85920456 11.76210084 11.76210084 +C 11.88510049 12.09494513 12.09494513 +C 13.00244012 11.03973427 11.03973427 +C 10.79793449 11.84282639 11.84282639 +H 11.44288545 12.10011376 12.10011376 +H 12.33487549 13.07975559 13.07975559 +H 12.58775659 10.03842607 10.03842607 +H 13.70603502 11.24641084 11.24641084 +H 10.33148412 10.86251942 10.86251942 +H 10.01168537 12.59656422 12.59656422 +H 11.20347387 11.88414651 11.88414651 +H 13.57677636 10.34158015 10.34158015 +""", +) + + +entry( + index = 983, + label = "[O-]N=[NH+]C(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0138,0.075029,-9.69962e-05,6.59016e-08,-1.79535e-11,-14038.3,42.2254], Tmin=(298.15,'K'), Tmax=(868.69,'K')), NASAPolynomial(coeffs=[5.59309,0.0307904,-2.06035e-05,7.27164e-09,-1.07947e-12,-15707.3,-2.76944], Tmin=(868.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.254,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241269,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.112601571057205 [kcal/mol] +Sf298: 75.42666118360383 [cal/(mol-K)] +O 12.50010296 13.09448576 13.09448576 +O 9.98336126 12.78592238 12.78592238 +N 11.36912226 11.08153115 11.08153115 +N 10.13446494 11.54950895 11.54950895 +C 12.56453719 11.75207739 11.75207739 +C 13.67966747 11.03549178 11.03549178 +H 11.41101644 10.07648483 10.07648483 +H 14.59248743 11.53606105 11.53606105 +H 13.6775972 9.961058 9.961058 +H 11.57448506 13.36313057 13.36313057 +""", +) + + +entry( + index = 984, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.884163,0.010112,-1.02488e-05,4.15988e-09,-4.03957e-13,-148.682,2.9835], Tmin=(298.15,'K'), Tmax=(930.025,'K')), NASAPolynomial(coeffs=[0.651926,0.00512604,-4.82115e-06,2.14301e-09,-3.65495e-13,-504.494,-4.69264], Tmin=(930.025,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.78715,'kJ/mol'), Cp0=(9.13424e-32,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.09054877269013623 [kcal/mol] +Sf298: 1.0741599069466123 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00449673 1.6372445 12.5975192 +Pt 2.83584498 1.63728119 12.59746177 +Pt 5.66244016 1.63785534 12.6045493 +Pt 1.41569918 4.08514606 12.58991698 +Pt 4.24964394 4.08492302 12.60453525 +Pt 7.07531269 4.08496025 12.60459976 +Pt 2.83245419 6.53916837 12.58989037 +Pt 5.66251091 6.53328796 12.59750798 +Pt 8.49257537 6.53927044 12.58990582 +Pt -0.00141781 -0.00084354 14.91806981 +Pt 2.83272156 -0.0007718 14.91802406 +Pt 5.66249492 -0.01389363 14.91284715 +Pt 1.4156869 2.45359575 14.91804683 +Pt 4.21172474 2.43167747 14.95557356 +Pt 7.11327299 2.43163682 14.95563912 +Pt 2.81923641 4.91081458 14.91286334 +Pt 5.66245425 4.94442183 14.95563012 +Pt 8.50584172 4.91085673 14.91289058 +H 5.66253248 3.26923947 15.78768325 +""", +) + + +entry( + index = 985, + label = "C=C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4493,0.0821399,-9.13203e-05,5.89647e-08,-1.59926e-11,22571.1,44.5663], Tmin=(298.15,'K'), Tmax=(856.361,'K')), NASAPolynomial(coeffs=[3.60854,0.0445068,-2.54101e-05,7.66055e-09,-1.01696e-12,21190.8,6.9404], Tmin=(856.361,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(185.91,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.081550486236445 [kcal/mol] +Sf298: 79.74599094113103 [cal/(mol-K)] +C 10.79004632 11.38161623 11.38161623 +C 11.10084383 12.67616936 12.67616936 +C 11.97896515 10.52334413 10.52334413 +C 15.71885124 11.33592218 11.33592218 +C 13.24419555 10.79401502 10.79401502 +C 14.45724751 11.05403165 11.05403165 +H 10.25371238 11.60787164 11.60787164 +H 10.09273433 10.76578197 10.76578197 +H 10.17919473 13.21901136 13.21901136 +H 11.74890248 13.32862328 13.32862328 +H 11.60809842 12.47193838 12.47193838 +H 11.75440621 9.59938748 9.59938748 +H 15.99557823 12.24623205 12.24623205 +H 16.5248126 10.67139382 10.67139382 +""", +) + + +entry( + index = 986, + label = "COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10855,0.0614376,-6.69096e-05,4.36938e-08,-1.2219e-11,-39531.5,39.6422], Tmin=(298.15,'K'), Tmax=(826.349,'K')), NASAPolynomial(coeffs=[2.25568,0.035472,-1.97769e-05,5.6694e-09,-7.15424e-13,-40418,14.786], Tmin=(826.349,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-329.808,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.99015037446921 [kcal/mol] +Sf298: 74.78126836348146 [cal/(mol-K)] +O 13.0794436 11.11872089 11.11872089 +O 10.76146423 10.01763427 10.01763427 +C 11.96376676 11.90471826 11.90471826 +C 13.88415044 10.74393946 10.74393946 +C 10.79539725 11.18897622 11.18897622 +H 12.2314297 12.75834416 12.75834416 +H 11.58357735 12.33929152 12.33929152 +H 14.22223993 11.63433192 11.63433192 +H 13.34279094 10.08058634 10.08058634 +H 14.75038741 10.22359937 10.22359937 +H 9.9246077 11.86350015 11.86350015 +""", +) + + +entry( + index = 987, + label = "[O-]N=[NH+]NC", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20356,0.0638305,-7.8093e-05,5.35452e-08,-1.50773e-11,12890.5,39.4106], Tmin=(298.15,'K'), Tmax=(838.101,'K')), NASAPolynomial(coeffs=[3.85287,0.0301484,-1.78031e-05,5.58197e-09,-7.68534e-13,11707.8,6.61456], Tmin=(838.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(106.053,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241271,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.177792436018283 [kcal/mol] +Sf298: 73.8371605007376 [cal/(mol-K)] +O 14.16152179 12.04320666 12.04320666 +N 11.95879815 10.6419134 10.6419134 +N 12.95356302 10.90201918 10.90201918 +N 14.11983242 11.52186855 11.52186855 +C 10.70812507 11.37844356 11.37844356 +H 10.8591765 12.45785677 12.45785677 +H 10.25713162 10.98738225 10.98738225 +H 10.02561562 11.18689496 11.18689496 +H 12.36951389 10.99824336 10.99824336 +H 13.00188484 10.27794797 10.27794797 +""", +) + + +entry( + index = 988, + label = "O=C=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.67022,0.063346,-8.71417e-05,6.51457e-08,-1.95643e-11,-34887.6,36.9957], Tmin=(298.15,'K'), Tmax=(801.299,'K')), NASAPolynomial(coeffs=[5.14009,0.0243579,-1.41576e-05,4.4244e-09,-6.19661e-13,-36139.3,1.04566], Tmin=(801.299,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-290.724,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.61129594697105 [kcal/mol] +Sf298: 74.17688276117235 [cal/(mol-K)] +O 10.35469746 13.13098836 13.13098836 +O 14.30779162 11.56719523 11.56719523 +C 10.7935211 11.78559771 11.78559771 +C 11.99572461 11.34500458 11.34500458 +C 13.22493705 11.46714375 11.46714375 +H 11.01642166 11.77219969 11.77219969 +H 9.97713376 11.07864208 11.07864208 +H 11.87280408 10.95184939 10.95184939 +H 10.15187873 13.20263171 13.20263171 +""", +) + + +entry( + index = 989, + label = "CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.96549,0.050453,-6.73471e-05,5.13536e-08,-1.59927e-11,4096.56,33.6063], Tmin=(298.15,'K'), Tmax=(772.363,'K')), NASAPolynomial(coeffs=[3.58531,0.0217082,-1.15266e-05,3.17593e-09,-3.99664e-13,3239.04,8.26022], Tmin=(772.363,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(33.6662,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.434222487395283 [kcal/mol] +Sf298: 69.3034102936407 [cal/(mol-K)] +O 12.14974623 11.02846919 11.02846919 +N 13.21367228 10.38767489 10.38767489 +N 14.28097676 10.37217138 10.37217138 +C 10.92795609 11.01548212 11.01548212 +H 10.64550274 9.9924558 9.9924558 +H 11.03361984 11.61459108 11.61459108 +H 10.17621079 11.45504615 11.45504615 +H 14.20778279 10.82136097 10.82136097 +""", +) + + +entry( + index = 990, + label = "C=C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22857,0.0794653,-9.64909e-05,6.45953e-08,-1.76782e-11,-23562.5,43.7072], Tmin=(298.15,'K'), Tmax=(859.455,'K')), NASAPolynomial(coeffs=[4.84333,0.037241,-2.27925e-05,7.42499e-09,-1.04733e-12,-25121.8,1.3151], Tmin=(859.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-197.524,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293005,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.77083838649891 [kcal/mol] +Sf298: 78.58980337618121 [cal/(mol-K)] +O 11.58139661 10.02574023 10.02574023 +O 10.54923374 11.97738588 11.97738588 +C 10.97131016 10.65923799 10.65923799 +C 12.8609785 10.43504649 10.43504649 +C 14.25784835 12.35763463 12.35763463 +C 13.55994764 11.38064167 11.38064167 +H 11.673128 10.60920013 10.60920013 +H 10.0767334 10.07194677 10.07194677 +H 13.26141685 9.85438814 9.85438814 +H 14.91214778 12.20877377 12.20877377 +H 14.22261985 13.36652206 13.36652206 +H 11.31697341 12.56334687 12.56334687 +""", +) + + +entry( + index = 991, + label = "ONOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50958,0.0706383,-9.23916e-05,6.50022e-08,-1.8397e-11,-3818.02,40.3801], Tmin=(298.15,'K'), Tmax=(842.077,'K')), NASAPolynomial(coeffs=[5.30231,0.0287764,-1.78154e-05,5.95509e-09,-8.65104e-13,-5301.94,-0.616674], Tmin=(842.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.9427,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.814787622302571 [kcal/mol] +Sf298: 75.2568921177534 [cal/(mol-K)] +O 12.15105232 10.26607838 10.26607838 +O 10.90725154 9.87406551 9.87406551 +N 10.80676342 10.16737507 10.16737507 +C 12.84832151 11.38782465 11.38782465 +C 14.16588506 11.36183526 11.36183526 +H 12.24992243 12.29656216 12.29656216 +H 14.69861351 12.27737781 12.27737781 +H 14.72828036 10.44256775 10.44256775 +H 10.46446793 11.13762721 11.13762721 +H 11.39310376 10.60184698 10.60184698 +""", +) + + +entry( + index = 992, + label = "CC(=O)N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47982,0.0568665,-7.50253e-05,5.57456e-08,-1.67991e-11,-32587.2,35.8637], Tmin=(298.15,'K'), Tmax=(798.345,'K')), NASAPolynomial(coeffs=[4.14742,0.023663,-1.26424e-05,3.6544e-09,-4.87551e-13,-33645.4,5.38329], Tmin=(798.345,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-271.609,'kJ/mol'), Cp0=(0.000344764,'J/(mol*K)'), CpInf=(0.00215376,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.32083830279029 [kcal/mol] +Sf298: 71.16076823385815 [cal/(mol-K)] +O 12.16963161 10.07222582 10.07222582 +N 13.1128047 11.8621022 11.8621022 +C 10.73367522 11.39902994 11.39902994 +C 12.05474265 11.03854163 11.03854163 +H 9.97592203 11.50970733 11.50970733 +H 10.43265811 10.56797305 10.56797305 +H 10.77500789 12.31119631 12.31119631 +H 14.00577515 11.65666745 11.65666745 +H 13.03592448 12.6540021 12.6540021 +""", +) + + +entry( + index = 993, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.14544,0.0397225,-3.71695e-05,2.02334e-08,-4.79095e-12,-32281.3,12.1522], Tmin=(298.15,'K'), Tmax=(903.323,'K')), NASAPolynomial(coeffs=[1.54432,0.027812,-1.73915e-05,5.63685e-09,-7.51247e-13,-32767.3,-0.550835], Tmin=(903.323,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-269.272,'kJ/mol'), Cp0=(8.31503,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.899791512836714 [kcal/mol] +Sf298: 31.760525303024938 [cal/(mol-K)] +44 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02926904 1.64136903 12.63433102 +Pt 2.82269158 1.63290726 12.58514781 +Pt 5.67175535 1.64118076 12.63002171 +Pt 1.40556444 4.08234554 12.59242064 +Pt 4.2396125 4.08289642 12.59025835 +Pt 7.06963111 4.06210693 12.62668424 +Pt 2.82485649 6.53639919 12.59163033 +Pt 5.65402783 6.53755047 12.5836372 +Pt 8.48581882 6.53614179 12.58130066 +Pt -0.01320884 -0.00875869 14.91663663 +Pt 2.81535202 -0.00700832 14.91114347 +Pt 5.64189043 -0.01134012 14.90270388 +Pt 1.40220656 2.44128993 14.90901747 +Pt 4.23199659 2.44475906 14.91039131 +Pt 7.05946657 2.44146528 15.18805727 +Pt 2.81548058 4.8954919 14.91303979 +Pt 5.64587909 4.90174357 14.90424093 +Pt 8.47716971 4.90264548 14.91005644 +O 8.33086779 2.85224897 17.78764812 +C 6.47025419 1.40930776 18.01793513 +C 7.04020117 2.62097634 17.32454606 +H 5.45641325 1.20353173 17.67466864 +H 6.43805432 1.61917273 19.09440373 +H 7.09320519 0.52773636 17.86059192 +H 6.40788451 3.51103537 17.41217435 +H 8.62985328 3.72299705 17.47061104 + + The two lowest frequencies, 36.5 and 74.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 994, + label = "OOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.639218,0.0473719,-8.74639e-05,7.85671e-08,-2.70138e-11,670.932,26.6512], Tmin=(298.15,'K'), Tmax=(722.84,'K')), NASAPolynomial(coeffs=[6.7024,0.00674272,-3.14682e-06,7.9736e-10,-1.14786e-13,-390.361,-6.38457], Tmin=(722.84,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.2425,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112038,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.884029117654627 [kcal/mol] +Sf298: 67.33157647260529 [cal/(mol-K)] +O 11.11652635 10.09658426 10.09658426 +O 10.27008004 10.964694 10.964694 +N 13.5013331 10.65331469 10.65331469 +C 12.35354405 10.43132323 10.43132323 +H 9.74192217 11.42265234 11.42265234 +""", +) + + +entry( + index = 995, + label = "ONCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24492,0.0652483,-8.1007e-05,5.59293e-08,-1.57989e-11,-24311.9,39.4295], Tmin=(298.15,'K'), Tmax=(836.908,'K')), NASAPolynomial(coeffs=[4.11862,0.0300542,-1.79278e-05,5.68135e-09,-7.8882e-13,-25544.4,5.2157], Tmin=(836.908,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-203.261,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241232,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.692816578681565 [kcal/mol] +Sf298: 74.02787143856608 [cal/(mol-K)] +O 10.25094684 12.43063261 12.43063261 +O 13.19446839 12.69897543 12.69897543 +N 10.86681893 11.1571217 11.1571217 +C 12.02504574 10.95320248 10.95320248 +C 13.20468313 11.83007805 11.83007805 +H 11.82169705 11.12933146 11.12933146 +H 12.3405965 9.90541057 9.90541057 +H 10.14639497 10.48947895 10.48947895 +H 14.11805325 11.62725502 11.62725502 +H 10.56609241 13.01263846 13.01263846 +""", +) + + +entry( + index = 996, + label = "COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04912,0.0643747,-7.58242e-05,5.2643e-08,-1.53182e-11,-54206.5,39.8912], Tmin=(298.15,'K'), Tmax=(809.407,'K')), NASAPolynomial(coeffs=[3.24119,0.0332883,-1.8214e-05,5.19192e-09,-6.61939e-13,-55224.8,10.8742], Tmin=(809.407,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-451.682,'kJ/mol'), Cp0=(0.000344727,'J/(mol*K)'), CpInf=(0.00267146,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -104.98217633980012 [kcal/mol] +Sf298: 77.04620701158949 [cal/(mol-K)] +O 12.02917557 11.70250092 11.70250092 +O 12.51340274 9.7294028 9.7294028 +C 14.32383285 11.13339854 11.13339854 +C 10.61964814 11.43092837 11.43092837 +C 12.88252595 10.74752014 10.74752014 +H 14.4274663 11.81949264 11.81949264 +H 14.70770304 11.62352056 11.62352056 +H 14.9092727 10.23089007 10.23089007 +H 10.40729902 11.35000103 11.35000103 +H 10.33520704 10.50194235 10.50194235 +H 10.09732694 12.27717729 12.27717729 +""", +) + + +entry( + index = 997, + label = "CONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85005,0.0586835,-7.09975e-05,4.98135e-08,-1.44417e-11,3254.86,37.3273], Tmin=(298.15,'K'), Tmax=(819.149,'K')), NASAPolynomial(coeffs=[3.39045,0.0282074,-1.51849e-05,4.38571e-09,-5.75976e-13,2232.59,8.46602], Tmin=(819.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.1121,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241262,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.895435911373713 [kcal/mol] +Sf298: 71.21443912235387 [cal/(mol-K)] +O 12.80194576 11.59056046 11.59056046 +N 11.6716357 11.94909778 11.94909778 +N 10.6587268 10.97979318 10.97979318 +C 13.92021696 11.17975901 11.17975901 +H 13.68607266 10.30038397 10.30038397 +H 14.26707068 11.98859605 11.98859605 +H 14.70362048 10.91916466 10.91916466 +H 11.30503605 12.75523496 12.75523496 +H 10.93491428 10.1895468 10.1895468 +H 10.49726887 10.6534063 10.6534063 +""", +) + + +entry( + index = 998, + label = "O=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.78807,0.0674304,-0.000108839,9.06625e-08,-2.96027e-11,-21175.2,33.7187], Tmin=(298.15,'K'), Tmax=(750.571,'K')), NASAPolynomial(coeffs=[7.47375,0.0180748,-1.021e-05,3.06447e-09,-4.27486e-13,-22565.6,-8.30743], Tmin=(750.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.849,'kJ/mol'), Cp0=(0.00034477,'J/(mol*K)'), CpInf=(0.00189631,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.76890517791888 [kcal/mol] +Sf298: 78.56392986229908 [cal/(mol-K)] +O 9.77053784 13.57537261 13.57537261 +O 14.11688532 12.52205587 12.52205587 +C 10.79125912 11.30682846 11.30682846 +C 12.21569635 10.96179101 10.96179101 +C 10.25731521 12.50918976 12.50918976 +C 13.21782039 11.79118966 11.79118966 +H 10.08800435 10.50230303 10.50230303 +H 12.49076205 9.91975332 9.91975332 +""", +) + + +entry( + index = 999, + label = "CCCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84719,0.0759482,-6.99896e-05,3.82958e-08,-9.09955e-12,6817.19,47.1025], Tmin=(298.15,'K'), Tmax=(937.657,'K')), NASAPolynomial(coeffs=[1.40423,0.0492853,-2.7345e-05,7.98192e-09,-1.01887e-12,5644.61,17.3441], Tmin=(937.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(54.3518,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370536,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.292732688336983 [kcal/mol] +Sf298: 78.16148508743794 [cal/(mol-K)] +N 13.97492212 11.74221353 11.74221353 +N 14.52986201 12.27050175 12.27050175 +C 11.66217846 11.32474404 11.32474404 +C 12.95710475 10.72233608 10.72233608 +C 11.0033998 12.33966598 12.33966598 +H 11.87663805 11.79338408 11.79338408 +H 10.97066042 10.49832933 10.49832933 +H 13.33132024 9.95972101 9.95972101 +H 12.75338015 10.21445636 10.21445636 +H 10.0596638 12.70013916 12.70013916 +H 11.65441473 13.19876272 13.19876272 +H 10.78977983 11.89297427 11.89297427 +H 14.70572012 11.32199174 11.32199174 +H 15.30076997 11.69234896 11.69234896 +H 14.90166556 13.1913549 13.1913549 +""", +) + + +entry( + index = 1000, + label = "NN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62193,0.0585609,-7.84882e-05,5.81667e-08,-1.73456e-11,14395.7,34.9133], Tmin=(298.15,'K'), Tmax=(808.346,'K')), NASAPolynomial(coeffs=[4.55986,0.0230224,-1.25407e-05,3.77739e-09,-5.24264e-13,13234.7,1.7934], Tmin=(808.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.956,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.05765474252427 [kcal/mol] +Sf298: 68.40152440524294 [cal/(mol-K)] +N 13.68526522 11.40776762 11.40776762 +N 10.59781713 10.190627 10.190627 +N 11.83310273 10.86987658 10.86987658 +C 12.37325417 10.9692528 10.9692528 +H 11.88822941 10.64167878 10.64167878 +H 13.85711551 11.95542554 11.95542554 +H 14.07002158 11.83162751 11.83162751 +H 10.0315359 10.30618403 10.30618403 +H 10.08879129 10.58797171 10.58797171 +""", +) + + +entry( + index = 1001, + label = "CC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05785,0.0666152,-8.68224e-05,6.26645e-08,-1.83516e-11,-35792.3,38.1249], Tmin=(298.15,'K'), Tmax=(815.854,'K')), NASAPolynomial(coeffs=[4.75896,0.0282874,-1.63481e-05,5.07219e-09,-7.02201e-13,-37067.7,2.00485], Tmin=(815.854,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-298.506,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241249,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.35332596901408 [kcal/mol] +Sf298: 73.95757010033837 [cal/(mol-K)] +O 14.3628985 11.23301759 11.23301759 +O 12.50589152 13.02826281 13.02826281 +N 12.99448537 10.88639772 10.88639772 +C 10.6594467 11.44919998 11.44919998 +C 12.10779766 11.86753835 11.86753835 +H 10.26200681 11.76251256 11.76251256 +H 10.51397573 10.37568595 10.37568595 +H 10.09763401 11.97430903 11.97430903 +H 12.86090916 9.92133216 9.92133216 +H 14.29791202 12.19242967 12.19242967 +""", +) + + +entry( + index = 1002, + label = "C=C(C)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54308,0.0874712,-8.54526e-05,4.82826e-08,-1.16306e-11,-23698.8,49.8094], Tmin=(298.15,'K'), Tmax=(935.172,'K')), NASAPolynomial(coeffs=[2.39804,0.0535023,-3.09631e-05,9.43532e-09,-1.2448e-12,-25184,12.0309], Tmin=(935.172,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.682,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396378,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.97852320538031 [kcal/mol] +Sf298: 81.28679104115584 [cal/(mol-K)] +O 15.47611949 12.50691574 12.50691574 +C 13.19751818 11.64907866 11.64907866 +C 14.08063699 12.68682834 12.68682834 +C 11.10277699 13.08780425 13.08780425 +C 11.71694552 11.84851367 11.84851367 +C 10.99537074 10.9607642 10.9607642 +H 13.41759265 11.70493659 11.70493659 +H 13.49163602 10.65062305 10.65062305 +H 13.85080531 13.6961195 13.6961195 +H 13.8996721 12.65034998 12.65034998 +H 10.0180988 13.08908042 13.08908042 +H 11.33925257 13.15781467 13.15781467 +H 11.49105971 13.99809219 13.99809219 +H 11.44478521 10.06727062 10.06727062 +H 9.93293304 11.0950291 11.0950291 +H 15.74691347 11.64825277 11.64825277 +""", +) + + +entry( + index = 1003, + label = "ONC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08057,0.0588378,-7.39753e-05,5.087e-08,-1.41537e-11,263.147,37.3518], Tmin=(298.15,'K'), Tmax=(853.598,'K')), NASAPolynomial(coeffs=[4.05186,0.0254146,-1.52412e-05,4.99783e-09,-7.18616e-13,-954.486,4.07103], Tmin=(853.598,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(1.04476,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.779591211190797 [kcal/mol] +Sf298: 68.50165114022401 [cal/(mol-K)] +O 13.45990386 11.24792297 11.24792297 +N 13.00995548 11.36888071 11.36888071 +C 11.647615 11.6985065 11.6985065 +C 10.86485149 12.2698257 12.2698257 +H 11.28804217 11.49273699 11.49273699 +H 13.21674753 10.47356958 10.47356958 +H 11.20755301 12.47067645 12.47067645 +H 9.85008918 12.5325718 12.5325718 +H 14.14843044 11.92587059 11.92587059 +""", +) + + +entry( + index = 1004, + label = "CCC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0037,0.0764909,-8.5532e-05,5.57977e-08,-1.53463e-11,-19570.7,43.611], Tmin=(298.15,'K'), Tmax=(844.247,'K')), NASAPolynomial(coeffs=[3.30995,0.0418325,-2.39417e-05,7.15321e-09,-9.3882e-13,-20805.4,9.56654], Tmin=(844.247,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.231,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318844,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.80774561016393 [kcal/mol] +Sf298: 80.00489352811212 [cal/(mol-K)] +O 13.34747962 12.67790926 12.67790926 +N 14.4535265 10.76874488 10.76874488 +C 12.1118567 11.08171388 11.08171388 +C 10.90123471 12.00848347 12.00848347 +C 13.33265467 11.63724915 11.63724915 +C 15.55534545 11.16204636 11.16204636 +H 12.39625495 10.85624893 10.85624893 +H 11.89511414 10.1095336 10.1095336 +H 11.1135673 12.96621428 12.96621428 +H 10.62452739 12.21293744 12.21293744 +H 10.04744634 11.55258607 11.55258607 +H 16.42256228 10.50541263 10.50541263 +H 15.68314343 12.14441988 12.14441988 +""", +) + + +entry( + index = 1005, + label = "NN=C(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81105,0.0736198,-8.29565e-05,5.52997e-08,-1.55039e-11,7395.2,41.4239], Tmin=(298.15,'K'), Tmax=(835.138,'K')), NASAPolynomial(coeffs=[3.34334,0.0393541,-2.14137e-05,6.17367e-09,-7.98404e-13,6200.17,8.1967], Tmin=(835.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(60.0739,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318771,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.682821366369563 [kcal/mol] +Sf298: 76.35730908106571 [cal/(mol-K)] +N 14.3776356 11.17410712 11.17410712 +N 13.14381092 10.6164013 10.6164013 +C 10.77945132 10.76138385 10.76138385 +C 12.17924871 12.88263233 12.88263233 +C 12.11714709 11.39452841 11.39452841 +H 10.30390898 11.18784989 11.18784989 +H 10.09917278 10.94351201 10.94351201 +H 10.88915214 9.68678608 9.68678608 +H 12.61029692 13.09974926 13.09974926 +H 12.80920755 13.38719743 13.38719743 +H 11.188763 13.3347306 13.3347306 +H 15.10506878 10.55898854 10.55898854 +H 14.53209423 12.12190807 12.12190807 +""", +) + + +entry( + index = 1006, + label = "CC(C)=C(C)O", + molecule = """ +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72085,0.0901934,-9.94354e-05,6.52907e-08,-1.81524e-11,-27961.4,46.4764], Tmin=(298.15,'K'), Tmax=(837.849,'K')), NASAPolynomial(coeffs=[3.73175,0.0498408,-2.71943e-05,7.81097e-09,-1.00194e-12,-29377.9,7.1926], Tmin=(837.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-234.267,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396386,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.906632491990756 [kcal/mol] +Sf298: 84.62301488899254 [cal/(mol-K)] +O 13.84082163 11.94936095 11.94936095 +C 11.31818817 11.23077925 11.23077925 +C 10.98941842 12.36210497 12.36210497 +C 14.30204898 10.80846542 10.80846542 +C 11.94840758 11.66547022 11.66547022 +C 13.2505396 11.48857972 11.48857972 +H 13.89238439 10.29483877 10.29483877 +H 14.83806354 10.08075833 10.08075833 +H 15.04010616 11.53868327 11.53868327 +H 10.51628255 10.50393185 10.50393185 +H 12.02152574 10.78752936 10.78752936 +H 10.85143667 12.08651173 12.08651173 +H 11.30429396 12.36208374 12.36208374 +H 10.81876221 13.40608061 13.40608061 +H 10.01331587 11.86825683 11.86825683 +H 13.19541405 12.45397632 12.45397632 +""", +) + + +entry( + index = 1007, + label = "COCOC(C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.85368,0.0984748,-9.24069e-05,5.23754e-08,-1.30509e-11,-48213.1,53.2808], Tmin=(298.15,'K'), Tmax=(894.113,'K')), NASAPolynomial(coeffs=[1.66138,0.0648543,-3.60032e-05,1.03193e-08,-1.29165e-12,-49557,17.8662], Tmin=(894.113,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-403.481,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00474017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -92.01378691162425 [kcal/mol] +Sf298: 90.6375601453899 [cal/(mol-K)] +O 12.79061064 11.99218257 11.99218257 +O 14.95962486 11.45279837 11.45279837 +C 11.59630316 12.23655076 12.23655076 +C 10.70127686 13.12785537 13.12785537 +C 10.91540618 10.91986388 10.91986388 +C 13.96526772 11.83710366 11.83710366 +C 16.28116923 11.59702534 11.59702534 +H 11.87724133 12.78398634 12.78398634 +H 9.7756972 13.36713568 13.36713568 +H 11.21443405 14.05886527 14.05886527 +H 10.44724263 12.61889614 12.61889614 +H 10.02893894 11.11437332 11.11437332 +H 10.60531482 10.38704558 10.38704558 +H 11.58141874 10.26993712 10.26993712 +H 14.24157609 12.79296494 12.79296494 +H 13.8454573 11.06148722 11.06148722 +H 16.43022712 11.00699713 11.00699713 +H 16.95325768 11.22879247 11.22879247 +H 16.51257182 12.64887811 12.64887811 +""", +) + + +entry( + index = 1008, + label = "C=CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29232,0.0761616,-8.72499e-05,5.56976e-08,-1.47026e-11,8298.09,44.6541], Tmin=(298.15,'K'), Tmax=(879.79,'K')), NASAPolynomial(coeffs=[3.87182,0.0390425,-2.39625e-05,7.74045e-09,-1.07497e-12,6861.56,6.31257], Tmin=(879.79,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(67.2178,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292982,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.343381563204666 [kcal/mol] +Sf298: 78.46443930549931 [cal/(mol-K)] +O 15.27296432 13.17136968 13.17136968 +N 13.60412026 11.82534628 11.82534628 +N 14.54132039 12.62488308 12.62488308 +C 12.64872751 11.14526404 11.14526404 +C 11.22926979 11.64439896 11.64439896 +C 10.82372312 12.74989652 12.74989652 +H 13.01504241 11.26221025 11.26221025 +H 12.67563422 10.07169503 10.07169503 +H 10.50224565 11.01004979 11.01004979 +H 13.5645639 11.76208552 11.76208552 +H 9.77821964 13.02843012 13.02843012 +H 11.51322168 13.41212234 13.41212234 +""", +) + + +entry( + index = 1009, + label = "CCC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22134,0.0851183,-0.000103701,7.09338e-08,-1.99927e-11,-41857.1,44.1272], Tmin=(298.15,'K'), Tmax=(834.969,'K')), NASAPolynomial(coeffs=[4.98905,0.0409973,-2.44433e-05,7.65483e-09,-1.04719e-12,-43395.2,1.35311], Tmin=(834.969,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-349.476,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318768,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.72658326793562 [kcal/mol] +Sf298: 82.31971048586162 [cal/(mol-K)] +O 13.44695028 12.36861056 12.36861056 +O 16.7714292 11.40645582 11.40645582 +C 11.98099386 11.76652116 11.76652116 +C 10.81298713 12.36308896 12.36308896 +C 13.32512757 11.86520642 11.86520642 +C 14.46070494 11.30006791 11.30006791 +C 15.69998583 11.34442144 11.34442144 +H 11.80748182 10.70645677 10.70645677 +H 12.0924057 12.25473596 12.25473596 +H 9.8831265 12.22940833 12.22940833 +H 10.96190922 13.43019546 13.43019546 +H 10.705404 11.88779207 11.88779207 +H 14.30885143 10.85494282 10.85494282 +""", +) + + +entry( + index = 1010, + label = "CC(O)=C(C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1916,0.0892664,-0.000112268,8.00622e-08,-2.33814e-11,-47553.1,43.7026], Tmin=(298.15,'K'), Tmax=(815.603,'K')), NASAPolynomial(coeffs=[5.75559,0.0404843,-2.25557e-05,6.73595e-09,-9.06423e-13,-49175.7,-2.25986], Tmin=(815.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-396.691,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344663,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.77965138222633 [kcal/mol] +Sf298: 83.65985237635178 [cal/(mol-K)] +O 13.17483119 12.25895726 12.25895726 +O 10.6224851 12.72530161 12.72530161 +C 13.6059828 10.77245308 10.77245308 +C 10.51642341 11.21540335 11.21540335 +C 12.6084076 11.61388488 11.61388488 +C 11.31200071 11.79724026 11.79724026 +H 13.16655843 10.25251473 10.25251473 +H 14.03468124 10.02912148 10.02912148 +H 14.4319912 11.39129437 11.39129437 +H 10.13824497 12.0066769 12.0066769 +H 11.09746208 10.52198138 10.52198138 +H 9.64288829 10.6666331 10.6666331 +H 12.47494434 12.78013714 12.78013714 +H 9.69449404 12.4646427 12.4646427 +""", +) + + +entry( + index = 1011, + label = "CC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.66169,0.0551974,-6.30519e-05,4.33978e-08,-1.26295e-11,-29462,36.9659], Tmin=(298.15,'K'), Tmax=(807.931,'K')), NASAPolynomial(coeffs=[2.49208,0.0296813,-1.56781e-05,4.30678e-09,-5.33337e-13,-30294.7,13.2011], Tmin=(807.931,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-245.849,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241258,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.19989141977208 [kcal/mol] +Sf298: 71.1600356932228 [cal/(mol-K)] +O 11.98166713 12.88144546 12.88144546 +C 10.81192566 11.16127212 11.16127212 +C 13.36973185 11.10909702 11.10909702 +C 12.04711337 11.82399731 11.82399731 +H 10.61752254 10.22238897 10.22238897 +H 10.96714698 10.90562889 10.90562889 +H 9.95055403 11.81808668 11.81808668 +H 14.15707144 11.59383015 11.59383015 +H 13.29331842 10.05431036 10.05431036 +H 13.62819018 11.13703033 11.13703033 +""", +) + + +entry( + index = 1012, + label = "O=COCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12871,0.0582214,-6.9389e-05,4.57094e-08,-1.23762e-11,-71102.3,39.0363], Tmin=(298.15,'K'), Tmax=(863.675,'K')), NASAPolynomial(coeffs=[3.30883,0.0284033,-1.75958e-05,5.72573e-09,-8.01137e-13,-72214.1,8.92316], Tmin=(863.675,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-592.392,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.05925018776918 [kcal/mol] +Sf298: 71.2603490656146 [cal/(mol-K)] +O 12.31247419 11.01375062 11.01375062 +O 10.33403197 11.89007883 11.89007883 +O 13.03595262 11.605248 11.605248 +C 10.97625261 10.73882802 10.73882802 +C 13.23036248 11.42542765 11.42542765 +H 11.1144909 10.0010965 10.0010965 +H 10.41805437 10.33616247 10.33616247 +H 14.19346771 11.58028864 11.58028864 +H 10.74182638 12.15324284 12.15324284 +""", +) + + +entry( + index = 1013, + label = "NOCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.79789,0.0714141,-8.20685e-05,5.42083e-08,-1.49022e-11,-25792.9,42.3241], Tmin=(298.15,'K'), Tmax=(851.171,'K')), NASAPolynomial(coeffs=[3.57187,0.0367808,-2.10353e-05,6.40533e-09,-8.61885e-13,-27047.5,7.95682], Tmin=(851.171,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.912,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292982,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.44371217429584 [kcal/mol] +Sf298: 77.05077098856898 [cal/(mol-K)] +O 12.96554574 11.50593847 11.50593847 +O 10.14720783 12.43136073 12.43136073 +N 14.37476119 11.5704655 11.5704655 +C 12.17157257 11.18774852 11.18774852 +C 10.70572314 11.15035658 11.15035658 +H 12.46085304 10.20190853 10.20190853 +H 12.33114238 11.93611555 11.93611555 +H 10.59987257 10.56043967 10.56043967 +H 10.13831654 10.64917264 10.64917264 +H 14.61878008 10.67432006 10.67432006 +H 14.48063221 12.2766903 12.2766903 +H 10.1333178 12.95966026 12.95966026 +""", +) + + +entry( + index = 1014, + label = "CCC=NO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7966,0.069331,-7.64284e-05,4.89502e-08,-1.31862e-11,-7450.21,41.782], Tmin=(298.15,'K'), Tmax=(860.674,'K')), NASAPolynomial(coeffs=[2.96171,0.0379211,-2.1686e-05,6.54683e-09,-8.69135e-13,-8613.53,10.1912], Tmin=(860.674,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.4655,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292923,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.096209597752756 [kcal/mol] +Sf298: 75.16666963427386 [cal/(mol-K)] +O 15.42940666 11.18804846 11.18804846 +N 14.17485041 11.80780214 11.80780214 +C 11.8860601 11.69146151 11.69146151 +C 10.808049 10.86063659 10.86063659 +C 13.25988097 11.12405481 11.12405481 +H 11.88155937 12.72122168 12.72122168 +H 11.66500332 11.72060986 11.72060986 +H 9.81690355 11.27178194 11.27178194 +H 10.81505098 9.8228839 9.8228839 +H 10.96833741 10.8617447 10.8617447 +H 13.4499754 10.10198732 10.10198732 +H 15.37615051 10.28983919 10.28983919 +""", +) + + +entry( + index = 1015, + label = "O=CCNN=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16328,0.0697705,-9.05494e-05,6.45561e-08,-1.87499e-11,-15532.8,40.471], Tmin=(298.15,'K'), Tmax=(817.157,'K')), NASAPolynomial(coeffs=[4.82559,0.0306641,-1.8763e-05,5.98913e-09,-8.31636e-13,-16838.4,3.5426], Tmin=(817.157,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.071,'kJ/mol'), Cp0=(0.000344761,'J/(mol*K)'), CpInf=(0.00241313,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.935706217738748 [kcal/mol] +Sf298: 78.99745078604553 [cal/(mol-K)] +O 11.3986811 12.61799309 12.61799309 +O 14.33354831 12.65248598 12.65248598 +N 12.87453695 11.65162737 11.65162737 +N 13.19590618 12.18791222 12.18791222 +C 11.52585008 11.19810916 11.19810916 +C 10.85528291 11.84099555 11.84099555 +H 11.47909001 10.10898007 10.10898007 +H 10.94187447 11.41423701 11.41423701 +H 13.53378997 11.78186676 11.78186676 +H 9.80736697 11.5088062 11.5088062 +""", +) + + +entry( + index = 1016, + label = "NOC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66331,0.0709267,-9.24184e-05,6.43061e-08,-1.79432e-11,-22068.4,39.9899], Tmin=(298.15,'K'), Tmax=(853.682,'K')), NASAPolynomial(coeffs=[5.38943,0.0285109,-1.78926e-05,6.10863e-09,-9.00725e-13,-23614.1,-2.25251], Tmin=(853.682,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.814,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241237,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.15044119280985 [kcal/mol] +Sf298: 72.89910704285305 [cal/(mol-K)] +O 12.96979272 11.49983712 11.49983712 +O 11.25722877 13.08784935 13.08784935 +N 13.76692002 12.71275974 12.71275974 +C 11.59007926 11.78364463 11.78364463 +C 10.73602664 10.75752067 10.75752067 +H 11.10454054 9.74498713 9.74498713 +H 9.67675897 10.9440256 10.9440256 +H 14.31806723 12.62030878 12.62030878 +H 14.40750667 12.58788174 12.58788174 +H 12.10611522 13.57781911 13.57781911 +""", +) + + +entry( + index = 1017, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.138164,0.0279271,-4.64151e-05,3.83903e-08,-1.24163e-11,-7430.54,-1.92496], Tmin=(298.15,'K'), Tmax=(747.015,'K')), NASAPolynomial(coeffs=[3.88554,0.00786128,-6.12329e-06,2.43235e-09,-3.8252e-13,-7990.41,-18.9109], Tmin=(747.015,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-61.0289,'kJ/mol'), Cp0=(3.78551e-05,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.89484524113689 [kcal/mol] +Sf298: 10.805819990708585 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01588422 1.6438766 12.62178385 +Pt 2.85061617 1.64057144 12.61505505 +Pt 5.6659045 1.64437957 12.62020851 +Pt 1.419296 4.08448749 12.58424473 +Pt 4.26050513 4.07861469 12.61606481 +Pt 7.0714746 4.0787547 12.62024592 +Pt 2.83483971 6.53633901 12.58431296 +Pt 5.66711772 6.5187396 12.61532583 +Pt 8.49947937 6.53517953 12.58515739 +Pt 0.00953799 -0.00765792 14.91510916 +Pt 2.84226461 -0.00648778 14.91573459 +Pt 5.67223416 -0.02546493 14.90262671 +Pt 1.42700427 2.44766025 14.91502771 +Pt 4.16021097 2.39491437 15.0322775 +Pt 7.19158066 2.38653299 15.04596392 +Pt 2.81804449 4.91155165 14.90314082 +Pt 5.66857733 5.00803456 15.03208894 +Pt 8.52083765 4.90819575 14.90253634 +O 5.71404663 3.23943161 17.4528523 +N 5.68111653 3.2580351 16.04636414 +H 4.90065178 3.70785751 17.72737144 +""", +) + + +entry( + index = 1018, + label = "NN=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64385,0.0613933,-8.21566e-05,6.05433e-08,-1.8058e-11,-5560.89,35.9558], Tmin=(298.15,'K'), Tmax=(803.16,'K')), NASAPolynomial(coeffs=[4.61096,0.0252627,-1.46798e-05,4.53504e-09,-6.24689e-13,-6726.27,2.54563], Tmin=(803.16,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-46.9224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.419043132722715 [kcal/mol] +Sf298: 71.61747766605593 [cal/(mol-K)] +O 10.03266475 10.48597474 10.48597474 +N 14.50510012 11.67327714 11.67327714 +N 13.20827272 11.94930919 11.94930919 +C 12.34273681 10.98319249 10.98319249 +C 10.92982036 11.32039273 11.32039273 +H 12.61836755 9.93306976 9.93306976 +H 10.72496962 12.39995355 12.39995355 +H 14.84061365 10.71816932 10.71816932 +H 15.13031333 12.40516341 12.40516341 +""", +) + + +entry( + index = 1019, + label = "ON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.73886,0.0397917,-5.43002e-05,4.03286e-08,-1.20214e-11,-607.897,30.6255], Tmin=(298.15,'K'), Tmax=(807.602,'K')), NASAPolynomial(coeffs=[3.21169,0.0152734,-8.76379e-06,2.74103e-09,-3.86557e-13,-1407.56,7.7995], Tmin=(807.602,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-5.51683,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137877,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.4682281102126174 [kcal/mol] +Sf298: 60.60578210543035 [cal/(mol-K)] +O 13.28833276 10.07494427 10.07494427 +N 11.93438487 9.96178108 9.96178108 +C 11.09935431 10.4155743 10.4155743 +H 10.05149429 10.32260417 10.32260417 +H 11.3825044 10.87915364 10.87915364 +H 13.36932707 10.49743544 10.49743544 +""", +) + + +entry( + index = 1020, + label = "CCOC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65566,0.0757996,-9.21944e-05,6.39025e-08,-1.83144e-11,-29272,41.9323], Tmin=(298.15,'K'), Tmax=(823.185,'K')), NASAPolynomial(coeffs=[4.36054,0.0368499,-2.12252e-05,6.43093e-09,-8.61463e-13,-30591.8,4.818], Tmin=(823.185,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-244.588,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292973,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.02896857972763 [kcal/mol] +Sf298: 79.74246154370118 [cal/(mol-K)] +O 12.79907525 10.31660206 10.31660206 +O 15.46355031 12.43205157 12.43205157 +C 11.44980212 10.81798403 10.81798403 +C 11.24467381 12.22471414 12.22471414 +C 13.75795294 10.86140485 10.86140485 +C 14.65035916 11.71213996 11.71213996 +H 10.8175522 10.10048353 10.10048353 +H 11.2198856 10.76468992 10.76468992 +H 11.45582537 12.26120071 12.26120071 +H 10.20755254 12.53178822 12.53178822 +H 11.88867245 12.94217737 12.94217737 +H 13.80337827 10.55333753 10.55333753 +""", +) + + +entry( + index = 1021, + label = "CNC=CC", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28168,0.0722618,-7.01699e-05,4.10335e-08,-1.04147e-11,2292.88,44.4115], Tmin=(298.15,'K'), Tmax=(890.347,'K')), NASAPolynomial(coeffs=[1.68847,0.0454394,-2.49797e-05,7.19535e-09,-9.13057e-13,1229.81,16.3026], Tmin=(890.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.1647,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344695,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.317943460060023 [kcal/mol] +Sf298: 77.0601857920483 [cal/(mol-K)] +N 13.77911989 10.7333454 10.7333454 +C 15.07520181 11.27389858 11.27389858 +C 10.71415689 10.8854271 10.8854271 +C 11.51653334 10.40003164 10.40003164 +C 12.86030435 10.38834699 10.38834699 +H 15.01266859 12.25977543 12.25977543 +H 15.71349272 11.35890561 11.35890561 +H 15.55706606 10.58604185 10.58604185 +H 9.86988086 11.49854452 11.49854452 +H 10.29443667 10.06080622 10.06080622 +H 11.30379773 11.49887994 11.49887994 +H 13.37632797 11.2077204 11.2077204 +H 10.96398863 10.01273854 10.01273854 +H 13.3294129 10.02388681 10.02388681 +""", +) + + +entry( + index = 1022, + label = "O=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59372,0.0638569,-8.79073e-05,6.59858e-08,-1.99613e-11,-35118.7,36.7587], Tmin=(298.15,'K'), Tmax=(794.241,'K')), NASAPolynomial(coeffs=[5.09927,0.0251147,-1.47422e-05,4.57548e-09,-6.32244e-13,-36340.7,1.41636], Tmin=(794.241,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-292.57,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215455,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.99065222223571 [kcal/mol] +Sf298: 74.8199884380208 [cal/(mol-K)] +O 12.98612962 11.71766612 11.71766612 +O 14.2815757 11.13868878 11.13868878 +O 10.3947872 12.21374912 12.21374912 +C 12.08195837 10.63036969 10.63036969 +C 10.70546145 11.09068224 11.09068224 +H 11.98854134 10.17908584 10.17908584 +H 12.40721363 9.83613421 9.83613421 +H 9.96612579 10.25806539 10.25806539 +H 14.85927145 11.5265273 11.5265273 +""", +) + + +entry( + index = 1023, + label = "CN=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52266,0.0693956,-7.95468e-05,5.35317e-08,-1.51051e-11,-25133.7,40.6986], Tmin=(298.15,'K'), Tmax=(830.77,'K')), NASAPolynomial(coeffs=[3.3116,0.0364931,-2.01453e-05,5.86852e-09,-7.63439e-13,-26269.3,8.99366], Tmin=(830.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-210.242,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.10753737351619 [kcal/mol] +Sf298: 75.9509548607169 [cal/(mol-K)] +O 13.49565195 13.26782175 13.26782175 +N 11.54544239 12.10492697 12.10492697 +C 13.74381167 10.90996603 10.90996603 +C 10.76787669 10.87564867 10.87564867 +C 12.80823875 12.0791699 12.0791699 +H 13.30322565 10.15493475 10.15493475 +H 13.95245973 10.44218269 10.44218269 +H 14.68764107 11.24533932 11.24533932 +H 9.9374676 10.98445295 10.98445295 +H 10.33129306 10.71441024 10.71441024 +H 11.33028884 9.97645313 9.97645313 +H 12.82538524 13.95801972 13.95801972 +""", +) + + +entry( + index = 1024, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51152,0.0506995,-6.31404e-05,4.38573e-08,-1.24512e-11,-56228.5,36.0569], Tmin=(298.15,'K'), Tmax=(834.557,'K')), NASAPolynomial(coeffs=[3.24241,0.0231219,-1.35748e-05,4.26408e-09,-5.90993e-13,-57188.9,9.33802], Tmin=(834.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-468.371,'kJ/mol'), Cp0=(0.000344723,'J/(mol*K)'), CpInf=(0.00189571,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.69804328439378 [kcal/mol] +Sf298: 68.391283344161 [cal/(mol-K)] +O 12.94544956 10.17263888 10.17263888 +O 12.45399961 12.37159915 12.37159915 +C 10.64508981 10.79109938 10.79109938 +C 12.07810932 11.23149982 11.23149982 +H 10.0390813 11.63989584 11.63989584 +H 10.55793484 9.97586482 9.97586482 +H 10.27851008 10.42975733 10.42975733 +H 13.83666183 10.53883226 10.53883226 +""", +) + + +entry( + index = 1025, + label = "O=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.18199,0.0563591,-9.66415e-05,8.22846e-08,-2.71692e-11,13319.9,30.0523], Tmin=(298.15,'K'), Tmax=(744.747,'K')), NASAPolynomial(coeffs=[7.0676,0.0120524,-7.40606e-06,2.40741e-09,-3.56501e-13,12091.1,-7.31622], Tmin=(744.747,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(111.192,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137813,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.34532395615484 [kcal/mol] +Sf298: 72.52231534782332 [cal/(mol-K)] +O 10.2149934 12.97560996 12.97560996 +O 12.80297016 12.21190242 12.21190242 +N 11.11828821 10.92071914 10.92071914 +N 9.96919831 11.8003346 11.8003346 +N 12.37841289 11.08933613 11.08933613 +H 10.80227339 9.96535619 9.96535619 +""", +) + + +entry( + index = 1026, + label = "CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43956,0.0657955,-7.58083e-05,5.02325e-08,-1.38804e-11,-2246.14,40.9294], Tmin=(298.15,'K'), Tmax=(845.877,'K')), NASAPolynomial(coeffs=[3.25568,0.0341335,-1.96595e-05,5.97766e-09,-8.00303e-13,-3378.76,9.74969], Tmin=(845.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-19.966,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267135,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.8399309883261816 [kcal/mol] +Sf298: 75.49529242065648 [cal/(mol-K)] +O 13.91571683 10.16602238 10.16602238 +N 12.79279577 12.02904763 12.02904763 +N 13.88011666 11.35344254 11.35344254 +C 11.71420221 11.47789907 11.47789907 +C 10.64112649 10.74514399 10.74514399 +H 12.17749213 10.79470492 10.79470492 +H 11.28397088 12.31648587 12.31648587 +H 9.86915644 10.36819219 10.36819219 +H 11.07420568 9.90059643 9.90059643 +H 10.16851951 11.41295432 11.41295432 +H 12.79637997 12.99607209 12.99607209 +""", +) + + +entry( + index = 1027, + label = "CON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.60695,0.0480692,-6.93729e-05,5.52598e-08,-1.76926e-11,-17551.7,31.402], Tmin=(298.15,'K'), Tmax=(757.68,'K')), NASAPolynomial(coeffs=[4.1121,0.0178777,-9.60367e-06,2.67163e-09,-3.41435e-13,-18418.4,5.39774], Tmin=(757.68,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.077,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163731,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.605116414998676 [kcal/mol] +Sf298: 67.45367971617539 [cal/(mol-K)] +O 11.93511609 9.82006956 9.82006956 +O 13.48025864 11.4100199 11.4100199 +N 13.32955138 10.23901939 10.23901939 +C 10.97042065 10.89124179 10.89124179 +H 11.12292332 11.60866543 11.60866543 +H 11.04375147 11.40758195 11.40758195 +H 10.00405957 10.40231979 10.40231979 +""", +) + + +entry( + index = 1028, + label = "C=CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.12825,0.0901076,-7.73998e-05,3.87526e-08,-8.46674e-12,-5749.05,52.3898], Tmin=(298.15,'K'), Tmax=(996.604,'K')), NASAPolynomial(coeffs=[0.984174,0.061562,-3.4437e-05,1.00142e-08,-1.25791e-12,-7166.75,18.1004], Tmin=(996.604,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.9432,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448096,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.315758405729248 [kcal/mol] +Sf298: 81.90689506653109 [cal/(mol-K)] +C 11.84016163 12.2172831 12.2172831 +C 13.14304114 11.95069506 11.95069506 +C 10.99978328 10.94738538 10.94738538 +C 11.01213818 13.31043651 13.31043651 +C 14.12901683 11.0423957 11.0423957 +C 15.35023959 11.40533808 11.40533808 +H 12.13543555 12.58863137 12.58863137 +H 13.63029534 12.90842485 12.90842485 +H 12.86112068 11.51776523 11.51776523 +H 10.71478767 10.51610549 10.51610549 +H 10.08031887 11.1762507 11.1762507 +H 11.53598999 10.18271636 10.18271636 +H 11.58474171 14.23519135 14.23519135 +H 10.70120956 12.99117323 12.99117323 +H 10.10944526 13.53764535 13.53764535 +H 13.80829081 10.0172595 10.0172595 +H 15.72035082 12.41372519 12.41372519 +H 16.02112188 10.70952834 10.70952834 +""", +) + + +entry( + index = 1029, + label = "C=CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.26934,0.0861563,-8.42724e-05,4.84717e-08,-1.1982e-11,1465.6,48.4716], Tmin=(298.15,'K'), Tmax=(912.155,'K')), NASAPolynomial(coeffs=[2.21235,0.0533475,-3.03199e-05,9.03948e-09,-1.17461e-12,100.704,13.0646], Tmin=(912.155,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.76759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.095542745826934 [kcal/mol] +Sf298: 81.05471273800238 [cal/(mol-K)] +C 10.88287666 11.89062943 11.89062943 +C 11.53189182 14.29725496 14.29725496 +C 11.98090543 12.86520223 12.86520223 +C 13.28074757 12.53315171 12.53315171 +C 13.87965375 11.21966671 11.21966671 +C 15.1954866 10.97769141 10.97769141 +H 10.40024568 12.17684383 12.17684383 +H 11.2216937 10.86169293 10.86169293 +H 10.10007305 11.92072348 11.92072348 +H 12.35877604 14.96835858 14.96835858 +H 10.76241334 14.41368452 14.41368452 +H 11.0775018 14.63048376 14.63048376 +H 13.22597748 10.37988474 10.37988474 +H 13.97789681 13.336348 13.336348 +H 15.90028491 11.7757275 11.7757275 +H 15.60154529 9.98032122 9.98032122 +""", +) + + +entry( + index = 1030, + label = "C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14878,0.063289,-8.20428e-05,5.72909e-08,-1.61448e-11,8373.04,38.8149], Tmin=(298.15,'K'), Tmax=(843.096,'K')), NASAPolynomial(coeffs=[4.59863,0.0265267,-1.66274e-05,5.55712e-09,-8.02159e-13,7066.87,2.76158], Tmin=(843.096,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.5378,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215423,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.12986376695236 [kcal/mol] +Sf298: 72.66589450657364 [cal/(mol-K)] +O 9.94916523 10.78718431 10.78718431 +N 11.79809681 11.91330988 11.91330988 +N 10.42583461 11.89054052 11.89054052 +C 12.66804354 10.83350033 10.83350033 +C 13.99901188 10.93228878 10.93228878 +H 12.15726802 9.9047086 9.9047086 +H 12.14212087 12.84179785 12.84179785 +H 14.61656942 10.05469565 10.05469565 +H 14.49819693 11.87146052 11.87146052 +""", +) + + +entry( + index = 1031, + label = "CC(C)OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.17614,0.0867554,-8.62504e-05,5.06026e-08,-1.27564e-11,-51982.6,48.7535], Tmin=(298.15,'K'), Tmax=(897.909,'K')), NASAPolynomial(coeffs=[2.3632,0.0531718,-3.01519e-05,8.95462e-09,-1.16145e-12,-53336.6,13.1918], Tmin=(897.909,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-434.519,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396377,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.03602001721757 [kcal/mol] +Sf298: 82.88472938486858 [cal/(mol-K)] +O 13.16853041 12.52844462 12.52844462 +O 15.47029578 12.6394149 12.6394149 +C 11.98119693 12.23721603 12.23721603 +C 10.90510373 13.21059324 13.21059324 +C 11.54618703 10.77580042 10.77580042 +C 14.3779341 12.01026847 12.01026847 +H 12.20672809 12.430881 12.430881 +H 11.21865484 14.24401312 14.24401312 +H 9.97830185 13.03582345 13.03582345 +H 10.7059194 13.07483559 13.07483559 +H 10.65233077 10.58342211 10.58342211 +H 12.32242004 10.08257794 10.08257794 +H 11.31309835 10.55894477 10.55894477 +H 14.50219695 10.94270857 10.94270857 +H 14.37548502 12.16669153 12.16669153 +H 15.36193877 13.60091334 13.60091334 +""", +) + + +entry( + index = 1032, + label = "C=COOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2028,0.0877008,-0.000138567,1.19605e-07,-4.08256e-11,-37883.7,39.6901], Tmin=(298.15,'K'), Tmax=(721.939,'K')), NASAPolynomial(coeffs=[8.82506,0.0265996,-1.16156e-05,2.37269e-09,-2.29457e-13,-39476,-9.91992], Tmin=(721.939,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-314.646,'kJ/mol'), Cp0=(0.000373882,'J/(mol*K)'), CpInf=(0.00293242,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.84744724501235 [kcal/mol] +Sf298: 95.57928248323456 [cal/(mol-K)] +O 14.23586958 13.05093244 13.05093244 +O 9.54902806 11.39362016 11.39362016 +C 14.95974366 12.47083809 12.47083809 +C 10.4191819 11.71008685 11.71008685 +C 15.75386535 11.80630245 11.80630245 +C 11.47173971 10.77741346 10.77741346 +H 12.45615808 11.13613673 11.13613673 +H 10.48220804 12.75695903 12.75695903 +H 15.82036867 10.73286044 10.73286044 +H 16.37704558 12.3381584 12.3381584 +H 11.47147552 10.80694955 10.80694955 +H 11.31222526 9.76120499 9.76120499 +""", +) + + +entry( + index = 1033, + label = "O=CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u0 p0 c0 {2,D} {4,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04166,0.066498,-8.32498e-05,5.84635e-08,-1.69209e-11,-27739.4,39.6939], Tmin=(298.15,'K'), Tmax=(815.072,'K')), NASAPolynomial(coeffs=[4.07449,0.0315755,-1.89814e-05,5.89722e-09,-7.97855e-13,-28899.4,6.81764], Tmin=(815.072,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.551,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.3037122049512 [kcal/mol] +Sf298: 77.43669662884291 [cal/(mol-K)] +O 11.11045252 13.20829189 13.20829189 +O 13.54663374 13.31576547 13.31576547 +C 11.54214505 10.9962404 10.9962404 +C 12.68190183 11.0500226 11.0500226 +C 10.80221191 12.04208069 12.04208069 +C 13.61901819 12.17138096 12.17138096 +H 11.04414248 10.02923297 10.02923297 +H 12.98926604 10.12096805 10.12096805 +H 9.87061892 11.64346545 11.64346545 +H 14.4556864 11.85916184 11.85916184 +""", +) + + +entry( + index = 1034, + label = "OC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85991,0.0579382,-7.63013e-05,5.34846e-08,-1.5074e-11,-40658.4,37.7033], Tmin=(298.15,'K'), Tmax=(843.392,'K')), NASAPolynomial(coeffs=[4.38519,0.0235774,-1.5191e-05,5.18067e-09,-7.56063e-13,-41880.5,3.98371], Tmin=(843.392,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-339.019,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.51996808739594 [kcal/mol] +Sf298: 71.00261701714209 [cal/(mol-K)] +O 14.05833865 10.42420441 10.42420441 +O 13.69376636 11.57712073 11.57712073 +N 10.98478978 11.82137447 11.82137447 +C 11.8797309 11.2426747 11.2426747 +C 13.28313765 11.13206507 11.13206507 +H 11.73032605 10.79205903 10.79205903 +H 10.08926519 11.81361611 11.81361611 +H 14.94748911 10.36283278 10.36283278 +""", +) + + +entry( + index = 1035, + label = "NN=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28272,0.0553621,-7.80626e-05,5.95896e-08,-1.81399e-11,27833.9,33.2062], Tmin=(298.15,'K'), Tmax=(795.993,'K')), NASAPolynomial(coeffs=[4.81527,0.0196969,-1.08604e-05,3.31135e-09,-4.66155e-13,26703.8,0.581295], Tmin=(795.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(230.903,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.69293090970773 [kcal/mol] +Sf298: 67.014505921452 [cal/(mol-K)] +N 10.43062445 11.0158776 11.0158776 +N 11.65905767 10.52338266 10.52338266 +C 13.92545486 10.97443084 10.97443084 +C 12.72550241 10.76502615 10.76502615 +H 14.3831766 10.26691037 10.26691037 +H 14.48396444 11.86478409 11.86478409 +H 10.41986232 11.07829104 11.07829104 +H 9.70645036 10.38172435 10.38172435 +""", +) + + +entry( + index = 1036, + label = "CC=CC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 C u0 p0 c0 {4,D} {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22646,0.0843604,-8.00384e-05,4.48586e-08,-1.08917e-11,1048.21,48.7347], Tmin=(298.15,'K'), Tmax=(920.5,'K')), NASAPolynomial(coeffs=[1.76341,0.053988,-3.0548e-05,9.0176e-09,-1.15815e-12,-238.702,15.5912], Tmin=(920.5,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.27968,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039639,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.194131202600135 [kcal/mol] +Sf298: 81.3142130640623 [cal/(mol-K)] +C 16.86945184 10.76052716 10.76052716 +C 10.52086557 11.00581032 11.00581032 +C 15.41553768 10.61445199 10.61445199 +C 11.95963166 11.10918802 11.10918802 +C 14.39241576 10.88524415 10.88524415 +C 12.99438749 10.75955075 10.75955075 +H 17.36160113 11.45264558 11.45264558 +H 17.01803493 11.13323684 11.13323684 +H 17.39862784 9.80548171 9.80548171 +H 9.95976747 10.37301396 10.37301396 +H 10.41448668 10.58872375 10.58872375 +H 10.03646677 11.98850935 11.98850935 +H 15.18858842 10.25724121 10.25724121 +H 12.16602057 11.50376657 11.50376657 +H 14.61226462 11.24718685 11.24718685 +H 12.78932752 10.37153925 10.37153925 +""", +) + + +entry( + index = 1037, + label = "NNCO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.10578,0.0598202,-7.16723e-05,4.88711e-08,-1.37031e-11,-9495.18,38.2306], Tmin=(298.15,'K'), Tmax=(843.466,'K')), NASAPolynomial(coeffs=[3.4935,0.0285267,-1.60252e-05,4.89163e-09,-6.68771e-13,-10608.5,7.51583], Tmin=(843.466,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.0935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241264,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.507507722712518 [kcal/mol] +Sf298: 70.71440839348878 [cal/(mol-K)] +O 10.8656023 11.22240248 11.22240248 +N 12.12688751 12.06871037 12.06871037 +N 13.37741791 11.37347983 11.37347983 +C 10.94731033 11.31440448 11.31440448 +H 10.08759675 11.86173581 11.86173581 +H 10.95624638 10.29129665 10.29129665 +H 12.05214453 12.47185972 12.47185972 +H 13.63663728 11.36355472 11.36355472 +H 13.26500867 10.39582449 10.39582449 +H 10.37975636 10.41827316 10.41827316 +""", +) + + +entry( + index = 1038, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0226414,0.0267673,-5.53254e-05,5.47666e-08,-2.04125e-11,11925.2,18.4962], Tmin=(298.15,'K'), Tmax=(676.528,'K')), NASAPolynomial(coeffs=[4.28485,0.00129715,1.15131e-06,-8.91056e-10,1.5642e-13,11342.5,-0.601383], Tmin=(676.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.7819,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.00064615,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.272011892439345 [kcal/mol] +Sf298: 48.34897387696126 [cal/(mol-K)] +N 12.20638681 9.99812247 9.99812247 +C 11.04911766 10.00418249 10.00418249 +H 9.98256386 10.01723918 10.01723918 +""", +) + + +entry( + index = 1039, + label = "C=C(C)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07543,0.0709135,-7.3201e-05,4.46911e-08,-1.16508e-11,-20836.5,42.8301], Tmin=(298.15,'K'), Tmax=(877.965,'K')), NASAPolynomial(coeffs=[2.31199,0.0418142,-2.34881e-05,6.94475e-09,-9.03217e-13,-21958.1,12.8454], Tmin=(877.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.984,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.68165827506376 [kcal/mol] +Sf298: 75.24604417542386 [cal/(mol-K)] +O 12.05680565 10.97919019 10.97919019 +C 14.36286946 11.13523982 11.13523982 +C 10.67967028 11.32250553 11.32250553 +C 12.98000023 11.58623951 11.58623951 +C 12.69688369 12.46333506 12.46333506 +H 14.44925401 10.05045595 10.05045595 +H 15.10520814 11.61047438 11.61047438 +H 14.5798252 11.38579158 11.38579158 +H 10.52378087 12.39758515 12.39758515 +H 10.13032932 10.77457799 10.77457799 +H 10.33029476 11.02575476 11.02575476 +H 13.50527671 12.88988393 12.88988393 +H 11.69505503 12.77861999 12.77861999 +""", +) + + +entry( + index = 1040, + label = "CN=NC=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.08701,0.0617349,-7.34452e-05,4.98198e-08,-1.40229e-11,27174.9,38.9412], Tmin=(298.15,'K'), Tmax=(833.956,'K')), NASAPolynomial(coeffs=[3.33726,0.0309216,-1.80229e-05,5.51523e-09,-7.41452e-13,26103.4,9.11433], Tmin=(833.956,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(224.862,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241268,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.51585726600394 [kcal/mol] +Sf298: 73.33187056882784 [cal/(mol-K)] +N 13.73550088 11.22029164 11.22029164 +N 13.05037458 11.44518529 11.44518529 +N 10.97749996 10.56411033 10.56411033 +C 15.16203053 11.05191989 11.05191989 +C 11.6429395 11.53908564 11.53908564 +H 15.7137531 11.77509529 11.77509529 +H 15.38928642 11.16975782 11.16975782 +H 15.44467193 10.05600935 10.05600935 +H 11.23586272 12.47102927 12.47102927 +H 9.97782336 10.77466734 10.77466734 +""", +) + + +entry( + index = 1041, + label = "COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86491,0.0600378,-7.65566e-05,5.38918e-08,-1.54569e-11,-76714.3,38.2227], Tmin=(298.15,'K'), Tmax=(827.337,'K')), NASAPolynomial(coeffs=[4.04528,0.0266287,-1.59846e-05,5.08334e-09,-7.08271e-13,-77857.7,6.19476], Tmin=(827.337,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-638.759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.9914550015046 [kcal/mol] +Sf298: 73.20458292335746 [cal/(mol-K)] +O 12.08890725 11.87341428 11.87341428 +O 14.25763301 11.65843388 11.65843388 +O 13.05929503 9.93116154 9.93116154 +C 10.7924674 11.36258211 11.36258211 +C 13.11797045 11.0403602 11.0403602 +H 10.77369783 11.20449166 11.20449166 +H 10.08437947 12.13363765 12.13363765 +H 10.57645238 10.42479111 10.42479111 +H 14.97604003 11.03530319 11.03530319 +""", +) + + +entry( + index = 1042, + label = "C=COC=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.79436,0.0825549,-8.91275e-05,5.50465e-08,-1.42641e-11,-11157,46.4664], Tmin=(298.15,'K'), Tmax=(888.408,'K')), NASAPolynomial(coeffs=[3.38513,0.0457263,-2.69441e-05,8.38255e-09,-1.13244e-12,-12610.3,7.97317], Tmin=(888.408,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-94.8295,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.08613528369275 [kcal/mol] +Sf298: 79.99278463451724 [cal/(mol-K)] +O 14.29642765 11.53056746 11.53056746 +C 10.5645472 11.22144799 11.22144799 +C 11.93911454 11.6728968 11.6728968 +C 13.05681478 11.0529897 11.0529897 +C 15.40924825 10.85520095 10.85520095 +C 16.63689405 11.27341677 11.27341677 +H 10.59464414 10.33749866 10.33749866 +H 9.956961 10.97960183 10.97960183 +H 10.03402591 12.00985344 12.00985344 +H 12.02684771 12.56284316 12.56284316 +H 15.21229288 9.9669005 9.9669005 +H 13.06950228 10.15738799 10.15738799 +H 16.80478327 12.16497296 12.16497296 +H 17.49002997 10.71549378 10.71549378 +""", +) + + +entry( + index = 1043, + label = "CCCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.98887,0.0918757,-8.27936e-05,4.39402e-08,-1.01471e-11,-35836.3,51.8218], Tmin=(298.15,'K'), Tmax=(956.283,'K')), NASAPolynomial(coeffs=[1.43678,0.0608176,-3.40805e-05,9.98276e-09,-1.2703e-12,-37256.6,16.3287], Tmin=(956.283,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.903,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448159,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.94252851440376 [kcal/mol] +Sf298: 83.01155916952341 [cal/(mol-K)] +O 11.8378015 10.95006956 10.95006956 +C 11.9608678 11.10498793 11.10498793 +C 12.95143249 12.2474473 12.2474473 +C 14.36490449 12.02918844 12.02918844 +C 10.60206551 11.38540653 11.38540653 +C 15.16533967 10.92744046 10.92744046 +H 12.36568108 10.17482113 10.17482113 +H 14.29593085 11.81550733 11.81550733 +H 14.91160121 12.9740005 12.9740005 +H 13.01132548 12.42240497 12.42240497 +H 12.52264285 13.15347697 13.15347697 +H 15.23489007 11.1185314 11.1185314 +H 16.183108 10.87511023 10.87511023 +H 14.71152656 9.94269493 9.94269493 +H 10.69634761 11.47428306 11.47428306 +H 10.18071325 12.31574172 12.31574172 +H 9.89541884 10.57606219 10.57606219 +H 11.1928436 10.25197443 10.25197443 +""", +) + + +entry( + index = 1044, + label = "C=C(C)CO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20008,0.0737437,-7.93673e-05,4.96757e-08,-1.30971e-11,-21179.4,43.5859], Tmin=(298.15,'K'), Tmax=(876.128,'K')), NASAPolynomial(coeffs=[2.96107,0.0410488,-2.33904e-05,7.08111e-09,-9.42745e-13,-22434.2,9.9846], Tmin=(876.128,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.863,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.27713332887806 [kcal/mol] +Sf298: 76.55039800803073 [cal/(mol-K)] +O 13.77295786 11.1476225 11.1476225 +C 12.82152333 12.08996853 12.08996853 +C 10.70997255 10.92240887 10.92240887 +C 11.53808588 12.17741811 12.17741811 +C 11.15841514 13.32805443 13.32805443 +H 12.59679662 11.82838468 11.82838468 +H 13.33642499 13.05111941 13.05111941 +H 10.47986272 10.54505246 10.54505246 +H 9.76927981 11.09546177 11.09546177 +H 11.24363767 10.12541855 10.12541855 +H 11.76702727 14.22234744 14.22234744 +H 10.22419313 13.41577546 13.41577546 +H 13.46634869 10.25390866 10.25390866 +""", +) + + +entry( + index = 1045, + label = "NNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25211,0.0596075,-6.99023e-05,4.64326e-08,-1.26891e-11,18127.9,38.2943], Tmin=(298.15,'K'), Tmax=(861.528,'K')), NASAPolynomial(coeffs=[3.34365,0.0289835,-1.65822e-05,5.17185e-09,-7.15786e-13,16991.4,7.45677], Tmin=(861.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(149.438,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 38.30225520654916 [kcal/mol] +Sf298: 69.17575797789846 [cal/(mol-K)] +N 13.10306601 10.93643951 10.93643951 +N 14.37332473 10.7533292 10.7533292 +C 12.05160448 11.47122512 11.47122512 +C 10.76814967 11.08657782 11.08657782 +H 12.86035429 10.09153072 10.09153072 +H 12.35119259 12.30656816 12.30656816 +H 14.24204068 10.55732643 10.55732643 +H 14.89109486 11.62333667 11.62333667 +H 10.44895143 10.25034319 10.25034319 +H 10.00399587 11.63617511 11.63617511 +""", +) + + +entry( + index = 1046, + label = "CNOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09494,0.0702456,-7.63834e-05,4.73958e-08,-1.22972e-11,1215.58,43.3411], Tmin=(298.15,'K'), Tmax=(889.661,'K')), NASAPolynomial(coeffs=[3.01115,0.0382974,-2.252e-05,7.03508e-09,-9.56077e-13,-48.8784,9.88882], Tmin=(889.661,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.33717,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292932,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.024062073943954 [kcal/mol] +Sf298: 75.40912356952737 [cal/(mol-K)] +O 12.92485292 10.02968988 10.02968988 +N 13.70898166 10.9653105 10.9653105 +C 14.97579129 11.13886131 11.13886131 +C 11.5986003 10.37838662 10.37838662 +C 10.96034345 11.39107094 11.39107094 +H 14.79602325 11.73411115 11.73411115 +H 15.6405862 11.69558097 11.69558097 +H 15.45277195 10.19317986 10.19317986 +H 13.88289163 10.40255666 10.40255666 +H 11.10426722 9.65670265 9.65670265 +H 11.46229079 12.10109223 12.10109223 +H 9.90029165 11.50567369 11.50567369 +""", +) + + +entry( + index = 1047, + label = "C=NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95967,0.0517055,-5.62485e-05,3.50771e-08,-9.17688e-12,14320.9,37.0837], Tmin=(298.15,'K'), Tmax=(881.697,'K')), NASAPolynomial(coeffs=[2.16259,0.0284652,-1.67069e-05,5.17632e-09,-6.97914e-13,13417.7,13.0172], Tmin=(881.697,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(117.818,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.410971021696948 [kcal/mol] +Sf298: 66.42087909865644 [cal/(mol-K)] +N 13.29609589 11.93830124 11.93830124 +C 12.12860302 11.16774609 11.16774609 +C 10.91887449 11.74022204 11.74022204 +C 14.42218984 11.33634326 11.33634326 +H 12.23503635 10.08306052 10.08306052 +H 10.82010489 12.81280528 12.81280528 +H 10.01847327 11.14502248 11.14502248 +H 15.33850299 11.9165186 11.9165186 +H 14.52183856 10.24968765 10.24968765 +""", +) + + +entry( + index = 1048, + label = "N=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.746596,0.0395307,-6.62745e-05,5.78095e-08,-1.97537e-11,40001.4,27.1604], Tmin=(298.15,'K'), Tmax=(720.618,'K')), NASAPolynomial(coeffs=[4.53621,0.010207,-5.23593e-06,1.34079e-09,-1.63328e-13,39240.1,3.40479], Tmin=(720.618,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(332.95,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112029,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 81.5832879510173 [kcal/mol] +Sf298: 64.01859339911229 [cal/(mol-K)] +N 11.11782128 10.06748054 10.06748054 +N 10.05772976 10.4229126 10.4229126 +N 13.30875212 11.32239572 11.32239572 +C 12.25993595 10.80564885 10.80564885 +H 10.19534814 11.29714951 11.29714951 +""", +) + + +entry( + index = 1049, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.10672,0.0151198,-3.51474e-05,4.23051e-08,-1.98881e-11,10060.3,-10.2821], Tmin=(298.15,'K'), Tmax=(523.904,'K')), NASAPolynomial(coeffs=[3.5962,0.00374769,-2.58787e-06,8.73314e-10,-1.17495e-13,9904.22,-16.5051], Tmin=(523.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(85.2316,'kJ/mol'), Cp0=(2.71568e-05,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.104597274261273 [kcal/mol] +Sf298: 9.934354230469797 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01125175 1.6410918 12.60593362 +Pt 2.84250695 1.64105056 12.60597096 +Pt 5.6625291 1.63848251 12.60738388 +Pt 1.41560622 4.08337053 12.58598295 +Pt 4.25030036 4.08465031 12.60740079 +Pt 7.07476298 4.08464638 12.60737726 +Pt 2.83405653 6.54011798 12.5859111 +Pt 5.66253937 6.52546969 12.60589688 +Pt 8.4909644 6.5401004 12.58589825 +Pt -0.00074131 -0.00041786 14.92092645 +Pt 2.83198085 -0.00045665 14.92097456 +Pt 5.66254109 -0.02414785 14.90635057 +Pt 1.41561194 2.45277198 14.92102705 +Pt 4.19847446 2.42398151 14.97119639 +Pt 7.12659485 2.42394694 14.97116504 +Pt 2.81037772 4.91589923 14.90647146 +Pt 5.66249578 4.95986472 14.97119138 +Pt 8.51463935 4.91588176 14.90646505 +N 5.66253104 3.26925563 17.53499542 +C 5.66250257 3.26923757 16.33516542 +""", +) + + +entry( + index = 1050, + label = "C=C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34645,0.0715063,-9.38286e-05,6.67056e-08,-1.91874e-11,-24792.1,39.8291], Tmin=(298.15,'K'), Tmax=(826.887,'K')), NASAPolynomial(coeffs=[5.21558,0.0300863,-1.8688e-05,6.12179e-09,-8.6974e-13,-26208,0.150165], Tmin=(826.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-207.167,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.34068100578729 [kcal/mol] +Sf298: 76.42267564161942 [cal/(mol-K)] +O 11.83351985 12.09637842 12.09637842 +O 10.5041724 10.32523368 10.32523368 +C 12.99311247 11.29464333 11.29464333 +C 10.65385843 11.48672238 11.48672238 +C 15.33228683 12.32548327 12.32548327 +C 14.15406654 11.82829457 11.82829457 +H 12.83264324 10.25201205 10.25201205 +H 9.86069908 12.24216594 12.24216594 +H 15.96528153 12.72313453 12.72313453 +H 15.72727746 12.35750001 12.35750001 +""", +) + + +entry( + index = 1051, + label = "CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.65113,0.0374898,-4.44878e-05,3.21707e-08,-9.80595e-12,17838.4,31.1872], Tmin=(298.15,'K'), Tmax=(778.9,'K')), NASAPolynomial(coeffs=[1.84912,0.0195153,-9.87426e-06,2.54608e-09,-2.97934e-13,17293.1,15.175], Tmin=(778.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(147.849,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 37.11569966633768 [kcal/mol] +Sf298: 62.08350776528728 [cal/(mol-K)] +N 12.10134731 10.22502315 10.22502315 +N 12.91426843 10.67329191 10.67329191 +C 10.76778555 10.82762593 10.82762593 +H 10.71633855 11.56043372 11.56043372 +H 10.054693 10.01578018 10.01578018 +H 10.52413007 11.28856506 11.28856506 +H 13.81144149 10.18900545 10.18900545 +""", +) + + +entry( + index = 1052, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.59815,0.0418507,-2.84484e-05,1.04452e-08,-1.63709e-12,-12038.5,13.8759], Tmin=(298.15,'K'), Tmax=(1027.45,'K')), NASAPolynomial(coeffs=[0.013309,0.0361957,-2.10954e-05,6.26017e-09,-7.6135e-13,-12402.3,5.89905], Tmin=(1027.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.359,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.636002180134817 [kcal/mol] +Sf298: 31.931202884559173 [cal/(mol-K)] +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00490041 1.64043947 12.59078497 +Pt 2.83750373 1.63946923 12.58314779 +Pt 5.66894533 1.63942806 12.58650503 +Pt 1.40312095 4.10398802 12.6303723 +Pt 4.25284691 4.09170471 12.58638412 +Pt 7.10553357 4.10368841 12.63568809 +Pt 2.83582785 6.54251484 12.59212836 +Pt 5.66879984 6.54207402 12.59057686 +Pt 8.50153984 6.52062689 12.63058036 +Pt 0.01201796 0.0091329 14.91093916 +Pt 2.84860155 0.01163466 14.90022408 +Pt 5.67478775 0.01076758 14.91236975 +Pt 1.4330827 2.46330261 14.90022907 +Pt 4.26095812 2.46209986 14.9168451 +Pt 7.08540885 2.4624254 14.91230224 +Pt 2.84526041 4.91218554 14.91255931 +Pt 5.67355725 4.9080258 14.91079506 +Pt 8.50357598 4.90871654 15.22280736 +C 8.77315216 3.59313801 17.96662877 +C 7.46452331 5.75637745 17.95959528 +C 8.62475948 4.97942046 17.35920963 +H 8.93199665 3.70617155 19.04910133 +H 9.63241046 3.04971269 17.56538404 +H 7.87668513 2.98362897 17.82605162 +H 6.50768725 5.25091607 17.8050994 +H 7.62475292 5.83856416 19.04460337 +H 7.38997565 6.77155905 17.56164756 +H 9.55627217 5.54324677 17.46659534 + + The two lowest frequencies, 0.0 and 91.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 1053, + label = "C=C(C)OCC", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29761,0.0874304,-8.71964e-05,5.09562e-08,-1.27352e-11,-23791.7,49.0347], Tmin=(298.15,'K'), Tmax=(906.835,'K')), NASAPolynomial(coeffs=[2.51031,0.0529883,-3.02227e-05,9.06934e-09,-1.1871e-12,-25207.8,12.13], Tmin=(906.835,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.22,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396367,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.04253273290548 [kcal/mol] +Sf298: 82.39089479595685 [cal/(mol-K)] +O 12.74453345 12.70837296 12.70837296 +C 11.53114371 12.10968604 12.10968604 +C 10.64448086 11.57279 11.57279 +C 14.93604796 12.7440248 12.7440248 +C 13.80645075 11.90102385 11.90102385 +C 13.86011113 10.56527854 10.56527854 +H 11.77943517 11.33698523 11.33698523 +H 11.03303753 12.92564306 12.92564306 +H 9.71966286 11.17430814 11.17430814 +H 10.38462002 12.37449999 12.37449999 +H 11.13570433 10.77716783 10.77716783 +H 14.62279117 13.3017416 13.3017416 +H 15.23941168 13.47413953 13.47413953 +H 15.79372799 12.12471246 12.12471246 +H 14.76895368 10.04969159 10.04969159 +H 13.04372989 9.96120086 9.96120086 +""", +) + + +entry( + index = 1054, + label = "N=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.81984,0.044687,-5.87246e-05,4.36496e-08,-1.32824e-11,-9936.6,32.7075], Tmin=(298.15,'K'), Tmax=(785.485,'K')), NASAPolynomial(coeffs=[3.07406,0.0197649,-1.11313e-05,3.25489e-09,-4.25608e-13,-10705.4,10.279], Tmin=(785.485,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-83.0344,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163685,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.751577252528286 [kcal/mol] +Sf298: 66.38823371963026 [cal/(mol-K)] +O 9.97622994 11.51404501 11.51404501 +N 13.19878718 11.05758378 11.05758378 +C 12.23737073 11.60177853 11.60177853 +C 10.88780507 10.9773763 10.9773763 +H 12.37452942 12.58958961 12.58958961 +H 10.77461742 9.97105058 9.97105058 +H 12.91940717 10.13551937 10.13551937 +""", +) + + +entry( + index = 1055, + label = "CC(=O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88636,0.0825017,-0.000109984,7.82241e-08,-2.23897e-11,-101622,43.321], Tmin=(298.15,'K'), Tmax=(831.672,'K')), NASAPolynomial(coeffs=[6.32654,0.0333824,-2.13935e-05,7.21128e-09,-1.04356e-12,-103321,-4.06807], Tmin=(831.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-846.146,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267078,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -198.60860669974537 [kcal/mol] +Sf298: 82.52456151805482 [cal/(mol-K)] +O 13.1563515 11.01036834 11.01036834 +O 15.26135851 11.57529721 11.57529721 +O 12.08721837 11.66119591 11.66119591 +O 14.69349363 10.36676762 10.36676762 +C 10.79221797 10.77870246 10.77870246 +C 12.02074015 11.19748059 11.19748059 +C 14.40731493 10.94030963 10.94030963 +H 10.81300004 9.69658798 9.69658798 +H 10.77362215 11.24618194 11.24618194 +H 9.9080545 11.05426799 11.05426799 +H 16.1492347 11.45886367 11.45886367 +""", +) + + +entry( + index = 1056, + label = "ON=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2092,0.0696213,-9.31559e-05,6.76474e-08,-1.97547e-11,-34330.6,38.5059], Tmin=(298.15,'K'), Tmax=(820.701,'K')), NASAPolynomial(coeffs=[5.4148,0.0275915,-1.63422e-05,5.25423e-09,-7.49724e-13,-35746.3,-1.39631], Tmin=(820.701,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.398,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.36581762185106 [kcal/mol] +Sf298: 74.30452876125845 [cal/(mol-K)] +O 12.67967333 12.65687002 12.65687002 +O 10.7277144 11.08030685 11.08030685 +N 12.04241242 10.502115 10.502115 +C 14.38476744 11.05205299 11.05205299 +C 12.93580153 11.39080967 11.39080967 +H 14.5011184 10.02440139 10.02440139 +H 14.86808102 11.17364839 11.17364839 +H 14.87869108 11.72647079 11.72647079 +H 11.71428854 12.7543682 12.7543682 +H 10.15281547 10.32821953 10.32821953 +""", +) + + +entry( + index = 1057, + label = "CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76125,0.0480118,-4.65565e-05,2.80681e-08,-7.39187e-12,-4597.16,35.956], Tmin=(298.15,'K'), Tmax=(866.628,'K')), NASAPolynomial(coeffs=[1.11265,0.03013,-1.56033e-05,4.25495e-09,-5.21818e-13,-5268.55,17.8215], Tmin=(866.628,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.4064,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.247373410786522 [kcal/mol] +Sf298: 64.97817106927734 [cal/(mol-K)] +N 10.14493104 10.86122099 10.86122099 +C 11.33031416 11.71215816 11.71215816 +C 12.68122304 10.98684523 10.98684523 +H 11.18742893 12.26808437 12.26808437 +H 11.33190476 12.45202107 12.45202107 +H 12.83698817 10.41420767 10.41420767 +H 12.73394126 10.29065528 10.29065528 +H 13.50827684 11.69707691 11.69707691 +H 10.08740923 10.16569867 10.16569867 +H 10.21997042 10.34616838 10.34616838 +""", +) + diff --git a/input/thermo/libraries/Incite_Pt111_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Pt111_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..3f9cd74695 --- /dev/null +++ b/input/thermo/libraries/Incite_Pt111_foundation_BEEF_vdW.py @@ -0,0 +1,41308 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Pt111_foundation_BEEF_vdW" +shortDesc = u"INCITE Pt111 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For the reactions that model succeeded on for Pt111 we +reoptimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "fcc111", +) + +entry( + index = 0, + label = "CC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.30542,0.059542,-8.00563e-05,6.07281e-08,-1.87848e-11,-40440.4,35.3475], Tmin=(298.15,'K'), Tmax=(776.002,'K')), NASAPolynomial(coeffs=[4.31884,0.0253988,-1.40625e-05,4.0365e-09,-5.22036e-13,-41468.6,5.06871], Tmin=(776.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-336.693,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215402,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.65792313292877 [kcal/mol] +Sf298: 73.3294842816267 [cal/(mol-K)] +O 11.81822793 10.9531021 10.9531021 +O 13.45077235 11.24793581 11.24793581 +C 10.65372822 10.94139527 10.94139527 +C 11.86236224 11.02297727 11.02297727 +C 13.25777662 11.19212848 11.19212848 +H 10.92834564 10.91663304 10.91663304 +H 10.01585827 11.80795663 11.80795663 +H 10.07690095 10.05267584 10.05267584 +H 14.07212888 11.24066353 11.24066353 +""", +) + + +entry( + index = 1, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831889 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 2, + label = "CC(=O)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76723,0.0631781,-8.50737e-05,6.2382e-08,-1.84527e-11,-49437.2,37.1984], Tmin=(298.15,'K'), Tmax=(809.576,'K')), NASAPolynomial(coeffs=[4.87,0.0254446,-1.51618e-05,4.81251e-09,-6.75448e-13,-50673.8,1.96637], Tmin=(809.576,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.788,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00215455,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.57011369781084 [kcal/mol] +Sf298: 73.52026587722214 [cal/(mol-K)] +O 12.89165957 10.14432171 10.14432171 +O 14.3048162 10.51079186 10.51079186 +O 12.52274959 12.19133077 12.19133077 +C 10.63616713 10.73449475 10.73449475 +C 12.07966703 11.14410581 11.14410581 +H 10.49097156 9.88301217 9.88301217 +H 10.30163351 10.46716161 10.46716161 +H 10.05062839 11.58813729 11.58813729 +H 14.2086709 11.40908048 11.40908048 +""", +) + + +entry( + index = 3, + label = "CCCON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19845,0.0737064,-7.43319e-05,4.52012e-08,-1.18596e-11,-10478.9,45.5792], Tmin=(298.15,'K'), Tmax=(870.101,'K')), NASAPolynomial(coeffs=[2.0856,0.0448162,-2.45247e-05,7.03749e-09,-8.93802e-13,-11572.4,16.137], Tmin=(870.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.9035,'kJ/mol'), Cp0=(0.000344793,'J/(mol*K)'), CpInf=(0.00344667,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.943450801921735 [kcal/mol] +Sf298: 80.87855913067807 [cal/(mol-K)] +O 13.89321727 11.87440615 11.87440615 +N 15.07595641 12.03716259 12.03716259 +C 11.68336076 10.95743626 10.95743626 +C 12.90381622 11.13372415 11.13372415 +C 10.94235305 12.26052044 12.26052044 +H 11.00838406 10.26303747 10.26303747 +H 11.99426965 10.46378342 10.46378342 +H 13.31858423 10.15973211 10.15973211 +H 12.64559052 11.68010645 11.68010645 +H 10.06659473 12.07086898 12.07086898 +H 10.59774466 12.74307024 12.74307024 +H 11.58732846 12.96570875 12.96570875 +H 15.80889131 11.5658196 11.5658196 +H 15.28056805 13.03352102 13.03352102 +""", +) + + +entry( + index = 4, + label = "COC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15344,0.060427,-8.44648e-05,6.62446e-08,-2.10226e-11,-24561.2,34.7598], Tmin=(298.15,'K'), Tmax=(762.141,'K')), NASAPolynomial(coeffs=[4.79276,0.0239732,-1.27236e-05,3.49475e-09,-4.40633e-13,-25620.1,3.13464], Tmin=(762.141,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-204.511,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215463,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.992319075889746 [kcal/mol] +Sf298: 74.10517497081392 [cal/(mol-K)] +O 11.75268175 12.16988392 12.16988392 +O 14.51504868 10.02096304 10.02096304 +C 11.07005749 10.92597628 10.92597628 +C 13.13930147 12.09128748 12.09128748 +C 13.85465338 10.98932229 10.98932229 +H 11.2981796 10.5005924 10.5005924 +H 11.34349754 10.20616588 10.20616588 +H 10.0076334 11.15016973 11.15016973 +H 13.64737415 13.03462151 13.03462151 +""", +) + + +entry( + index = 5, + label = "COON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15215,0.0582739,-8.11954e-05,6.38406e-08,-2.02606e-11,-6083.48,34.2487], Tmin=(298.15,'K'), Tmax=(764.863,'K')), NASAPolynomial(coeffs=[4.65136,0.0226892,-1.14001e-05,2.9983e-09,-3.71474e-13,-7124.1,3.25033], Tmin=(764.863,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.929,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.413874784833293 [kcal/mol] +Sf298: 72.0786310151775 [cal/(mol-K)] +O 12.06032674 11.21329887 11.21329887 +O 13.28292978 11.31971723 11.31971723 +N 14.43226744 11.12828439 11.12828439 +C 10.8932146 11.44826821 11.44826821 +H 10.75401962 10.7009178 10.7009178 +H 10.87782228 12.45526161 12.45526161 +H 10.06944065 11.36152649 11.36152649 +H 14.62452812 11.85669322 11.85669322 +H 14.50426558 10.19273819 10.19273819 +""", +) + + +entry( + index = 6, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6465,0.065492,-7.34098e-05,4.69387e-08,-1.25184e-11,-57652.3,41.4147], Tmin=(298.15,'K'), Tmax=(870.519,'K')), NASAPolynomial(coeffs=[3.0471,0.0347349,-2.04116e-05,6.35099e-09,-8.62087e-13,-58817.7,10.0501], Tmin=(870.519,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.838,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267173,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.06236853798823 [kcal/mol] +Sf298: 74.09634845460815 [cal/(mol-K)] +O 14.16506 10.39379797 10.39379797 +O 13.82903501 12.63061471 12.63061471 +C 12.12582015 11.11386756 11.11386756 +C 10.96787767 11.23140548 11.23140548 +C 13.44162936 11.4966475 11.4966475 +H 12.18535117 10.09682497 10.09682497 +H 11.95891311 11.80085113 11.80085113 +H 11.10056926 10.54012683 10.54012683 +H 10.90146888 12.24538066 12.24538066 +H 10.02244106 10.9930108 10.9930108 +H 14.97472417 10.72376519 10.72376519 +""", +) + + +entry( + index = 7, + label = "CNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32472,0.0586011,-6.11127e-05,3.79641e-08,-1.00518e-11,5314.19,39.0353], Tmin=(298.15,'K'), Tmax=(869.745,'K')), NASAPolynomial(coeffs=[2.02324,0.0340052,-1.86928e-05,5.44841e-09,-7.05295e-13,4383.93,13.9809], Tmin=(869.745,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.7886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267138,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.830330242187326 [kcal/mol] +Sf298: 69.86765219653235 [cal/(mol-K)] +N 11.8830029 11.94258902 11.94258902 +C 10.6103736 11.44339258 11.44339258 +C 13.06485098 11.50046701 11.50046701 +C 14.26247924 11.38621041 11.38621041 +H 10.44346141 10.37642282 10.37642282 +H 9.79476107 12.01428178 12.01428178 +H 10.57319612 11.59308407 11.59308407 +H 11.91850615 12.01841155 12.01841155 +H 12.96244078 11.28199227 11.28199227 +H 15.13521358 11.11371001 11.11371001 +H 14.39944217 11.58997758 11.58997758 +""", +) + + +entry( + index = 8, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.30227,0.0856762,-9.30763e-05,5.61756e-08,-1.40283e-11,-43840.9,48.0375], Tmin=(298.15,'K'), Tmax=(922.011,'K')), NASAPolynomial(coeffs=[3.91302,0.0456961,-2.8032e-05,9.14379e-09,-1.27552e-12,-45540.2,4.3276], Tmin=(922.011,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-366.962,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.12580784657825 [kcal/mol] +Sf298: 78.88538395461642 [cal/(mol-K)] +O 14.07632603 12.58677415 12.58677415 +O 11.52024416 13.23795647 13.23795647 +C 12.43134108 10.98186505 10.98186505 +C 13.89972703 11.38820901 11.38820901 +C 11.48606473 11.92254812 11.92254812 +C 10.62655804 11.53487418 11.53487418 +H 12.31767796 9.983964 9.983964 +H 12.16723335 10.91486832 10.91486832 +H 14.53943773 10.58905282 10.58905282 +H 14.17572818 11.58647987 11.58647987 +H 10.57343435 10.49872003 10.49872003 +H 9.96226008 12.244461 12.244461 +H 14.94238692 12.96698142 12.96698142 +H 12.31714162 13.37294483 13.37294483 +""", +) + + +entry( + index = 9, + label = "C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91269,0.0689251,-7.95354e-05,5.11023e-08,-1.35213e-11,-7644.6,42.0902], Tmin=(298.15,'K'), Tmax=(881.215,'K')), NASAPolynomial(coeffs=[3.67371,0.0344943,-2.09365e-05,6.77731e-09,-9.48275e-13,-8981.86,6.44835], Tmin=(881.215,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-65.1918,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.633404042709374 [kcal/mol] +Sf298: 73.98674439406057 [cal/(mol-K)] +O 13.12725703 11.82823317 11.82823317 +C 14.24380953 11.08633942 11.08633942 +C 11.95479941 11.53066584 11.53066584 +C 15.41615402 11.31445485 11.31445485 +C 10.83667987 12.21885722 12.21885722 +H 14.09246635 10.3171993 10.3171993 +H 12.01795042 10.70162545 10.70162545 +H 16.27170344 10.71400329 10.71400329 +H 15.53984661 12.08894005 12.08894005 +H 10.80427469 13.04451576 13.04451576 +H 9.93810351 11.9558164 11.9558164 +""", +) + + +entry( + index = 10, + label = "CC=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07184,0.0771098,-9.16857e-05,6.09639e-08,-1.67064e-11,5272.28,43.5509], Tmin=(298.15,'K'), Tmax=(855.058,'K')), NASAPolynomial(coeffs=[4.31838,0.0378569,-2.28202e-05,7.26701e-09,-1.00533e-12,3837.57,4.38745], Tmin=(855.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.2929,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292941,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.485712133785388 [kcal/mol] +Sf298: 79.0229081493441 [cal/(mol-K)] +O 15.63555366 11.84161018 11.84161018 +N 14.40131776 11.60178386 11.60178386 +N 15.63474331 11.80453074 11.80453074 +C 10.72718915 11.01384361 11.01384361 +C 12.02170145 11.19305889 11.19305889 +C 13.18805125 11.44140871 11.44140871 +H 10.84837461 11.17026957 11.17026957 +H 10.3257452 10.00681846 10.00681846 +H 9.96783864 11.71252842 11.71252842 +H 11.99743168 11.10080623 11.10080623 +H 13.28247425 11.5301279 11.5301279 +H 14.45067218 11.57152389 11.57152389 +""", +) + + +entry( + index = 11, + label = "C=C(C)C(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.69767,0.0866383,-8.22933e-05,4.48888e-08,-1.04392e-11,3041.84,49.1198], Tmin=(298.15,'K'), Tmax=(961.853,'K')), NASAPolynomial(coeffs=[2.1571,0.053972,-3.13485e-05,9.57734e-09,-1.26085e-12,1530.87,11.5308], Tmin=(961.853,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(22.4735,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396382,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.038842441188837 [kcal/mol] +Sf298: 77.89704109371739 [cal/(mol-K)] +C 14.51139032 11.35009246 11.35009246 +C 10.99804803 13.13718388 13.13718388 +C 13.46734515 12.44378461 12.44378461 +C 12.0556534 12.05800632 12.05800632 +C 13.84189964 13.72984384 13.72984384 +C 11.68575003 10.76976311 10.76976311 +H 14.32563219 10.64192521 10.64192521 +H 14.51214491 10.7780232 10.7780232 +H 15.50665086 11.77146489 11.77146489 +H 11.19121295 13.86069767 13.86069767 +H 10.01409259 12.70123168 12.70123168 +H 10.96189677 13.69416244 13.69416244 +H 14.88247148 13.99402897 13.99402897 +H 13.13627822 14.54892976 14.54892976 +H 10.64643865 10.50449024 10.50449024 +H 12.3894511 9.94989728 9.94989728 +""", +) + + +entry( + index = 12, + label = "C=CONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.67927,0.0770626,-0.00010478,7.48798e-08,-2.1373e-11,7793.52,41.4371], Tmin=(298.15,'K'), Tmax=(836.845,'K')), NASAPolynomial(coeffs=[6.32396,0.0292499,-1.90807e-05,6.61004e-09,-9.78622e-13,6119.25,-5.04124], Tmin=(836.845,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(63.6315,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241279,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.544878151971588 [kcal/mol] +Sf298: 78.30897310636004 [cal/(mol-K)] +O 12.51390882 11.63471008 11.63471008 +O 10.86539939 11.94089856 11.94089856 +N 11.40917274 10.79322045 10.79322045 +N 10.49764809 11.12798792 11.12798792 +C 13.65399911 11.2946585 11.2946585 +C 14.76050646 12.01989694 12.01989694 +H 13.5357406 10.42087611 10.42087611 +H 14.81163947 12.89073131 12.89073131 +H 15.63685901 11.73404381 11.73404381 +H 10.95937415 10.483325 10.483325 +""", +) + + +entry( + index = 13, + label = "CC(C)=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73513,0.064146,-7.87105e-05,5.77061e-08,-1.76719e-11,-17664.5,37.587], Tmin=(298.15,'K'), Tmax=(777.657,'K')), NASAPolynomial(coeffs=[3.53617,0.0318886,-1.64902e-05,4.36619e-09,-5.24254e-13,-18639.9,8.90861], Tmin=(777.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.589,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267153,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.23298006821513 [kcal/mol] +Sf298: 75.71156190088416 [cal/(mol-K)] +O 13.71301788 14.00003128 14.00003128 +C 12.60753519 10.77796058 10.77796058 +C 10.63417079 12.47636358 12.47636358 +C 12.11633775 12.1883264 12.1883264 +C 12.95842079 13.1426019 13.1426019 +H 12.31922502 10.44273036 10.44273036 +H 12.15677908 10.08725079 10.08725079 +H 13.69082379 10.69745466 10.69745466 +H 10.07807591 11.87592789 11.87592789 +H 10.25748023 12.22142517 12.22142517 +H 10.40465691 13.52558218 13.52558218 +""", +) + + +entry( + index = 14, + label = "NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.76175,0.0575406,-7.39876e-05,5.2924e-08,-1.53448e-11,19682.7,35.6233], Tmin=(298.15,'K'), Tmax=(824.734,'K')), NASAPolynomial(coeffs=[4.0661,0.0244284,-1.377e-05,4.25232e-09,-5.92478e-13,18556.3,3.99789], Tmin=(824.734,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(162.759,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.45127753269249 [kcal/mol] +Sf298: 67.93827288582642 [cal/(mol-K)] +N 10.66883586 11.674443 11.674443 +C 11.76441194 11.04015907 11.04015907 +C 14.28191375 11.69642928 11.69642928 +C 13.02685983 11.37479511 11.37479511 +H 11.49672814 10.16655623 10.16655623 +H 9.85708975 11.74835767 11.74835767 +H 10.90422301 12.58165815 12.58165815 +H 14.86296631 11.31468223 11.31468223 +H 14.81141066 12.3566466 12.3566466 +""", +) + + +entry( + index = 15, + label = "C=C(O)CC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41292,0.0786144,-9.24606e-05,5.98446e-08,-1.58878e-11,-38594.2,44.2896], Tmin=(298.15,'K'), Tmax=(879.264,'K')), NASAPolynomial(coeffs=[4.42102,0.038429,-2.39098e-05,7.872e-09,-1.11136e-12,-40147.7,2.80703], Tmin=(879.264,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-322.702,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292963,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.77238998545639 [kcal/mol] +Sf298: 77.43543832233938 [cal/(mol-K)] +O 11.70155365 13.19260264 13.19260264 +O 15.38442043 12.23621574 12.23621574 +C 13.15428033 11.39513019 11.39513019 +C 11.82250388 11.82046041 11.82046041 +C 14.31425017 11.87407632 11.87407632 +C 10.89986624 11.00892146 11.00892146 +H 13.20342426 10.30185263 10.30185263 +H 13.31142242 11.77247468 11.77247468 +H 14.12178988 11.84399139 11.84399139 +H 11.06585633 9.94351768 9.94351768 +H 9.96794805 11.38831278 11.38831278 +H 10.85970313 13.46707569 13.46707569 +""", +) + + +entry( + index = 16, + label = "C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.26899,0.0705329,-7.05035e-05,4.12554e-08,-1.03188e-11,5135.57,43.9516], Tmin=(298.15,'K'), Tmax=(906.36,'K')), NASAPolynomial(coeffs=[2.04659,0.0426603,-2.43745e-05,7.3251e-09,-9.59765e-13,3990.75,14.1036], Tmin=(906.36,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(40.7648,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318865,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.817042707801575 [kcal/mol] +Sf298: 75.24096465719762 [cal/(mol-K)] +C 12.6825362 15.14193416 15.14193416 +C 12.37461701 13.88238619 13.88238619 +C 11.47206931 12.95883863 12.95883863 +C 11.19234169 11.74025154 11.74025154 +C 10.33818014 10.78214753 10.78214753 +H 12.51234655 16.02379304 16.02379304 +H 12.06614635 15.23530896 15.23530896 +H 13.73506337 15.17497211 15.17497211 +H 12.93167211 13.71421531 13.71421531 +H 11.7347467 11.60928493 11.60928493 +H 10.90884935 13.11317999 13.11317999 +H 9.77958474 10.86798829 10.86798829 +H 10.17414512 9.88703205 9.88703205 +""", +) + + +entry( + index = 17, + label = "1Ou0p2c0{3,S}{4,S}2Ou0p2c0{3,D}3Nu0p1c0{1,S}{2,D}{5,vdW}4Hu0p0c0{1,S}5Xu0p0c0{3,vdW}", + molecule = +""" +1 X u0 p0 c0 {4,vdW} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,vdW} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.00982,0.0267532,-3.91507e-05,2.98422e-08,-9.12019e-12,-25594.3,3.1006], Tmin=(298.15,'K'), Tmax=(772.472,'K')), NASAPolynomial(coeffs=[4.08912,0.0108081,-8.18839e-06,3.12098e-09,-4.72283e-13,-26070,-10.9603], Tmin=(772.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.212,'kJ/mol'), Cp0=(8.35509,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.48044133632859 [kcal/mol] +Sf298: 30.469840659251982 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06804548 1.67817605 12.58439287 +Pt 2.88976264 1.67410323 12.57703421 +Pt 5.73680874 1.6808787 12.58721398 +Pt 1.47685938 4.12414721 12.57507486 +Pt 4.32432128 4.13690732 12.61318783 +Pt 7.12099507 4.15213311 12.66736107 +Pt 2.90340597 6.58846611 12.58867756 +Pt 5.73557695 6.54870094 12.67651947 +Pt 8.56593728 6.58625862 12.59575211 +Pt 0.14362914 0.14518586 14.93779589 +Pt 3.01800881 0.14877858 14.93179476 +Pt 5.82729037 0.11436822 14.93834794 +Pt 1.57956004 2.56592998 14.93712421 +Pt 4.39925859 2.53838683 14.88751533 +Pt 7.2580045 2.53301663 14.93112333 +Pt 2.96705132 5.01749774 14.88822519 +Pt 5.84927983 5.04537929 15.11379383 +Pt 8.69807654 5.01843786 14.92108111 +O 4.70978834 4.39921152 17.7583607 +O 6.65621172 5.47801362 17.89674918 +N 5.84566143 5.01771224 17.13307786 +H 4.87823731 4.51552306 18.71899811 + + The two lowest frequencies, 45.3 and 61.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70191,0.0772868,-7.38882e-05,4.22959e-08,-1.0504e-11,-33451.2,45.9605], Tmin=(298.15,'K'), Tmax=(905.975,'K')), NASAPolynomial(coeffs=[1.69924,0.049025,-2.70959e-05,7.86357e-09,-1.00257e-12,-34611,15.7107], Tmin=(905.975,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-280.276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370533,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.57863092403205 [kcal/mol] +Sf298: 78.0501366260308 [cal/(mol-K)] +O 11.07833488 10.89399552 10.89399552 +C 11.82748509 11.69201398 11.69201398 +C 13.23821087 11.98254135 11.98254135 +C 10.99238662 12.941833 12.941833 +C 14.13600358 12.74217115 12.74217115 +H 11.91744443 11.13350307 11.13350307 +H 13.71312647 11.02485014 11.02485014 +H 13.14615762 12.5393648 12.5393648 +H 15.15088644 12.82966899 12.82966899 +H 13.76773136 13.75248224 13.75248224 +H 14.19719351 12.2244021 12.2244021 +H 11.4282861 13.55255103 13.55255103 +H 10.92482657 13.54396841 13.54396841 +H 9.98287955 12.6609073 12.6609073 +H 11.59775772 10.10458401 10.10458401 +""", +) + + +entry( + index = 19, + label = "C=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50515,0.0599275,-8.38948e-05,6.25017e-08,-1.86306e-11,22224.8,35.8804], Tmin=(298.15,'K'), Tmax=(805.916,'K')), NASAPolynomial(coeffs=[5.07919,0.022285,-1.38351e-05,4.54861e-09,-6.53637e-13,21002.3,0.926664], Tmin=(805.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.191,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189592,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.726291331846305 [kcal/mol] +Sf298: 72.04862935449275 [cal/(mol-K)] +O 14.58158965 10.56417436 10.56417436 +N 12.87576802 11.18942281 11.18942281 +N 11.95652246 10.49203489 10.49203489 +N 14.23063579 11.22958265 11.22958265 +C 10.74140847 10.5503555 10.5503555 +H 12.62605973 11.76318493 11.76318493 +H 10.41316619 11.11413569 11.11413569 +H 10.00084567 10.00558973 10.00558973 +""", +) + + +entry( + index = 20, + label = "CNNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98479,0.0646661,-8.20936e-05,5.85791e-08,-1.71071e-11,15140.6,38.3916], Tmin=(298.15,'K'), Tmax=(814.32,'K')), NASAPolynomial(coeffs=[4.2333,0.0292108,-1.67851e-05,5.11321e-09,-6.93103e-13,13965.1,5.05095], Tmin=(814.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(124.981,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241263,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.80037021266243 [kcal/mol] +Sf298: 74.51093647479516 [cal/(mol-K)] +O 14.9174513 12.16223204 12.16223204 +N 11.70279215 11.26183873 11.26183873 +N 12.96482655 11.26785791 11.26785791 +N 13.89160703 12.13104473 12.13104473 +C 10.65487194 11.80776619 11.80776619 +H 10.84788724 12.86806269 12.86806269 +H 10.59160441 11.30426913 11.30426913 +H 9.70026853 11.69854114 11.69854114 +H 11.48724359 10.31402391 10.31402391 +H 13.15457015 10.84397596 10.84397596 +""", +) + + +entry( + index = 21, + label = "NON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.994422,0.0499783,-8.59048e-05,7.5223e-08,-2.55515e-11,-1053.57,29.1063], Tmin=(298.15,'K'), Tmax=(728.223,'K')), NASAPolynomial(coeffs=[6.14599,0.0107571,-5.11632e-06,1.26318e-09,-1.6085e-13,-2093.53,-3.07747], Tmin=(728.223,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.33139,'kJ/mol'), Cp0=(0.000344824,'J/(mol*K)'), CpInf=(0.00137933,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.4923204631549789 [kcal/mol] +Sf298: 69.81723068314655 [cal/(mol-K)] +O 11.47638658 9.84806394 9.84806394 +O 12.78794759 11.58280948 11.58280948 +N 10.37599043 10.67957769 10.67957769 +N 12.88005272 10.4917124 10.4917124 +H 10.5122643 11.55224285 11.55224285 +H 10.40151987 10.91807894 10.91807894 +""", +) + + +entry( + index = 22, + label = "C=C(O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17296,0.0813218,-0.000101736,6.97627e-08,-1.94517e-11,-41877.6,42.9329], Tmin=(298.15,'K'), Tmax=(848.418,'K')), NASAPolynomial(coeffs=[5.37582,0.0363049,-2.21504e-05,7.22935e-09,-1.02622e-12,-43498,-1.5653], Tmin=(848.418,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-349.698,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.04335379773723 [kcal/mol] +Sf298: 78.4007965229058 [cal/(mol-K)] +O 12.26711465 13.14546264 13.14546264 +O 13.48022422 9.98971271 9.98971271 +C 14.70173524 11.99701113 11.99701113 +C 13.4462166 11.16488293 11.16488293 +C 12.12493639 11.83638294 11.83638294 +C 10.95687134 11.1948659 11.1948659 +H 14.82552375 12.32728338 12.32728338 +H 14.63383093 12.9014835 12.9014835 +H 15.55728825 11.39835606 11.39835606 +H 10.95464826 10.16733373 10.16733373 +H 10.00828362 11.67803226 11.67803226 +H 11.39272443 13.52124105 13.52124105 +""", +) + + +entry( + index = 23, + label = "O=CNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.77626,0.0556057,-8.45712e-05,6.74779e-08,-2.13346e-11,-14966.5,33.3989], Tmin=(298.15,'K'), Tmax=(768.243,'K')), NASAPolynomial(coeffs=[5.49042,0.0177714,-1.07014e-05,3.37683e-09,-4.75531e-13,-16083.1,0.257035], Tmin=(768.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.522,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163707,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.12510716410601 [kcal/mol] +Sf298: 72.82700144083958 [cal/(mol-K)] +O 12.57945078 13.24021474 13.24021474 +O 9.90291785 12.1757365 12.1757365 +N 11.79455441 11.09657765 11.09657765 +N 10.37419266 11.11501672 11.11501672 +C 12.77360398 12.0887128 12.0887128 +H 12.10099158 10.16785279 10.16785279 +H 13.77881051 11.66006934 11.66006934 +""", +) + + +entry( + index = 24, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46373,0.0740131,-7.31874e-05,4.28969e-08,-1.0794e-11,3959.53,45.4925], Tmin=(298.15,'K'), Tmax=(901.749,'K')), NASAPolynomial(coeffs=[2.03413,0.0451885,-2.52374e-05,7.44572e-09,-9.65151e-13,2787.7,14.8164], Tmin=(901.749,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.63070260613996 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 25, + label = "O=NNN=NC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,D} {2,S} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89458,0.0732482,-0.000102104,7.7134e-08,-2.34408e-11,29337.1,39.0824], Tmin=(298.15,'K'), Tmax=(791.167,'K')), NASAPolynomial(coeffs=[6.00546,0.028253,-1.67994e-05,5.25631e-09,-7.29218e-13,27928.8,-1.77065], Tmin=(791.167,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(243.332,'kJ/mol'), Cp0=(0.000344723,'J/(mol*K)'), CpInf=(0.00241283,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.538399051815176 [kcal/mol] +Sf298: 80.522218234845 [cal/(mol-K)] +O 15.89579063 12.05238414 12.05238414 +N 14.05039131 10.95746751 10.95746751 +N 12.00363732 11.74848166 11.74848166 +N 12.69047853 10.72489493 10.72489493 +N 14.6844511 12.17983798 12.17983798 +C 10.57998119 11.42578654 11.42578654 +H 10.22564346 11.81649338 11.81649338 +H 10.05483673 11.9693086 11.9693086 +H 10.38003675 10.35422614 10.35422614 +H 14.61600386 10.12094455 10.12094455 +""", +) + + +entry( + index = 26, + label = "CCC=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80497,0.0685156,-7.46962e-05,4.74305e-08,-1.26861e-11,11681.6,42.0522], Tmin=(298.15,'K'), Tmax=(865.56,'K')), NASAPolynomial(coeffs=[2.83191,0.0378436,-2.15405e-05,6.48797e-09,-8.60251e-13,10532.7,10.9916], Tmin=(865.56,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(95.574,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00292966,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.870622617656842 [kcal/mol] +Sf298: 75.25418701120807 [cal/(mol-K)] +N 14.27063719 11.05989373 11.05989373 +C 11.35391865 10.89182777 10.89182777 +C 10.68790682 11.34855048 11.34855048 +C 12.84620275 10.64403066 10.64403066 +C 13.59836138 10.93954543 10.93954543 +H 10.88154517 9.96489831 9.96489831 +H 11.16783695 11.63176842 11.63176842 +H 10.82657246 10.61232419 10.61232419 +H 9.61514011 11.48805108 11.48805108 +H 11.10185892 12.29891607 12.29891607 +H 13.34711379 10.20665777 10.20665777 +H 14.73941599 11.95952672 11.95952672 +""", +) + + +entry( + index = 27, + label = "CN=NC(C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.92843,0.0869785,-8.89295e-05,5.43146e-08,-1.42575e-11,13796.6,47.8237], Tmin=(298.15,'K'), Tmax=(870.118,'K')), NASAPolynomial(coeffs=[2.62076,0.0522739,-2.91013e-05,8.4749e-09,-1.08685e-12,12482.9,12.4536], Tmin=(870.118,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(112.64,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.813347743364705 [kcal/mol] +Sf298: 83.79645610276258 [cal/(mol-K)] +N 12.85170647 11.47338834 11.47338834 +N 14.08993368 11.37435041 11.37435041 +C 12.1537009 11.81269861 11.81269861 +C 10.97747237 10.84318038 10.84318038 +C 11.6982319 13.27305116 13.27305116 +C 14.96681364 11.58685887 11.58685887 +H 12.80585755 11.70530774 11.70530774 +H 11.3297315 9.81260345 9.81260345 +H 10.39744869 11.07622741 11.07622741 +H 10.32511582 10.91552139 10.91552139 +H 11.10729876 13.5525153 13.5525153 +H 12.5515986 13.95169971 13.95169971 +H 11.08478821 13.40807824 13.40807824 +H 14.80124865 12.56294023 12.56294023 +H 15.99351181 11.52866037 11.52866037 +H 14.80436612 10.80426362 10.80426362 +""", +) + + +entry( + index = 28, + label = "OCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2274,0.0575502,-8.33797e-05,6.46855e-08,-1.99404e-11,-40541.5,34.576], Tmin=(298.15,'K'), Tmax=(787.666,'K')), NASAPolynomial(coeffs=[5.26767,0.0194898,-1.09025e-05,3.34511e-09,-4.72282e-13,-41722.3,0.205165], Tmin=(787.666,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-337.495,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189659,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.03226600471413 [kcal/mol] +Sf298: 71.27175961923004 [cal/(mol-K)] +O 12.60669757 10.83813314 10.83813314 +O 10.37259992 10.81244741 10.81244741 +O 13.91101821 11.12512402 11.12512402 +C 11.60724311 11.05444537 11.05444537 +H 11.62069446 12.09984402 12.09984402 +H 11.81827307 10.38659313 10.38659313 +H 10.29442013 9.86526845 9.86526845 +H 14.32520437 10.24874531 10.24874531 +""", +) + + +entry( + index = 29, + label = "CCCC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.53717,0.0693654,-6.06444e-05,3.13521e-08,-7.12032e-12,-603.014,46.131], Tmin=(298.15,'K'), Tmax=(961.995,'K')), NASAPolynomial(coeffs=[0.741205,0.0474176,-2.6422e-05,7.63574e-09,-9.56964e-13,-1618.56,20.8704], Tmin=(961.995,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.25476,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2884648572765567 [kcal/mol] +Sf298: 76.55311097255888 [cal/(mol-K)] +N 15.57333676 11.41815121 11.41815121 +C 12.04661642 11.32448273 11.32448273 +C 13.12804843 11.93783207 11.93783207 +C 10.75855593 12.14889232 12.14889232 +C 14.37520322 11.09493268 11.09493268 +H 11.82497179 10.30977649 10.30977649 +H 12.44695754 11.22238231 11.22238231 +H 13.38269211 12.9485929 12.9485929 +H 12.72078552 12.02554993 12.02554993 +H 10.00644753 11.67406611 11.67406611 +H 10.33494524 12.25588495 12.25588495 +H 10.94174598 13.15211675 13.15211675 +H 14.22028407 10.0663467 10.0663467 +H 15.61749319 12.39534829 12.39534829 +""", +) + + +entry( + index = 30, + label = "OC(=O)OC=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48043,0.0697689,-9.35322e-05,6.55045e-08,-1.8335e-11,-65367.1,41.1965], Tmin=(298.15,'K'), Tmax=(849.656,'K')), NASAPolynomial(coeffs=[5.57801,0.0271271,-1.82573e-05,6.44612e-09,-9.59264e-13,-66906.6,-1.03018], Tmin=(849.656,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-544.686,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00215419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.20299535263966 [kcal/mol] +Sf298: 76.60264073447038 [cal/(mol-K)] +O 12.48171846 10.10922711 10.10922711 +O 14.61979794 10.52875476 10.52875476 +O 13.35323807 10.76828815 10.76828815 +N 10.83996967 11.59198073 11.59198073 +C 13.46849045 10.53024797 10.53024797 +C 11.16114982 10.48393058 10.48393058 +H 10.52162882 9.69903432 9.69903432 +H 15.32888333 10.74041251 10.74041251 +H 9.82702663 11.69429588 11.69429588 +""", +) + + +entry( + index = 31, + label = "C=C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.17344,0.0879387,-8.94908e-05,5.36446e-08,-1.37385e-11,9463.48,47.9321], Tmin=(298.15,'K'), Tmax=(890.146,'K')), NASAPolynomial(coeffs=[2.72783,0.0524329,-2.9659e-05,8.8337e-09,-1.15319e-12,8056.83,10.7326], Tmin=(890.146,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.4137,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396401,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.1302021293795 [kcal/mol] +Sf298: 81.74738558502014 [cal/(mol-K)] +C 12.02142571 11.99545406 11.99545406 +C 11.01039618 11.00841476 11.00841476 +C 11.33515211 12.97502136 12.97502136 +C 13.13488091 11.2428385 11.2428385 +C 15.64534175 11.30921623 11.30921623 +C 14.39194475 11.2646092 11.2646092 +H 12.47301823 12.57254869 12.57254869 +H 11.49194318 10.35663655 10.35663655 +H 10.19836573 11.54475361 11.54475361 +H 10.56903846 10.37619328 10.37619328 +H 10.87972884 12.43931645 12.43931645 +H 12.05167876 13.69085154 13.69085154 +H 10.54556658 13.53115231 13.53115231 +H 12.84039676 10.63926755 10.63926755 +H 16.32724249 12.0525487 12.0525487 +H 16.05460132 10.60361941 10.60361941 +""", +) + + +entry( + index = 32, + label = "COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65451,0.0654345,-6.2478e-05,3.69327e-08,-9.67834e-12,-42315.9,42.5614], Tmin=(298.15,'K'), Tmax=(856.614,'K')), NASAPolynomial(coeffs=[1.13187,0.0430839,-2.33395e-05,6.47235e-09,-7.88411e-13,-43135.9,20.2108], Tmin=(856.614,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-353.355,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0031885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.44048125346836 [kcal/mol] +Sf298: 77.05076828366312 [cal/(mol-K)] +O 13.82972052 11.39622854 11.39622854 +O 11.85393712 12.06176747 12.06176747 +C 12.56003019 10.98013958 10.98013958 +C 14.71162455 11.66151846 11.66151846 +C 10.55441037 11.66949174 11.66949174 +H 12.61400008 10.13836131 10.13836131 +H 12.04465674 10.65903156 10.65903156 +H 14.78379994 10.78488321 10.78488321 +H 14.3717563 12.52171289 12.52171289 +H 15.6877865 11.87110588 11.87110588 +H 10.60254939 10.86494145 10.86494145 +H 9.93985093 11.32799595 11.32799595 +H 10.09040926 12.54637128 12.54637128 +""", +) + + +entry( + index = 33, + label = "OON=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.936582,0.0475244,-8.35992e-05,7.20051e-08,-2.39043e-11,-15078.9,27.647], Tmin=(298.15,'K'), Tmax=(743.254,'K')), NASAPolynomial(coeffs=[6.28019,0.00868767,-5.22498e-06,1.71057e-09,-2.61343e-13,-16151.7,-5.02877], Tmin=(743.254,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.943,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.5317900376526 [kcal/mol] +Sf298: 66.27242500344043 [cal/(mol-K)] +O 11.24714673 9.67005348 9.67005348 +O 10.07374956 10.45971808 10.45971808 +O 12.37837607 11.42690653 11.42690653 +N 12.49488808 10.32352722 10.32352722 +H 10.48392377 11.28984891 11.28984891 +""", +) + + +entry( + index = 34, + label = "CONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69019,0.063201,-8.57057e-05,6.34047e-08,-1.89249e-11,-748.295,37.3238], Tmin=(298.15,'K'), Tmax=(803.274,'K')), NASAPolynomial(coeffs=[4.91604,0.0253244,-1.49756e-05,4.70252e-09,-6.55016e-13,-1970.26,2.29449], Tmin=(803.274,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.89871,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00215475,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2248394373290992 [kcal/mol] +Sf298: 74.61556433339989 [cal/(mol-K)] +O 11.8976445 11.95942826 11.95942826 +O 14.05822366 10.49077332 10.49077332 +N 12.82402682 12.27462785 12.27462785 +N 13.99462683 11.59495197 11.59495197 +C 10.91147283 11.00458524 11.00458524 +H 10.3497398 11.42270676 11.42270676 +H 11.38969249 10.06746204 10.06746204 +H 10.25566399 10.85113898 10.85113898 +H 12.94059746 13.27854426 13.27854426 +""", +) + + +entry( + index = 35, + label = "COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01227,0.0694123,-6.97173e-05,4.1745e-08,-1.07727e-11,-45500.6,43.7788], Tmin=(298.15,'K'), Tmax=(880.283,'K')), NASAPolynomial(coeffs=[1.91926,0.0424585,-2.37863e-05,6.95873e-09,-8.93091e-13,-46544.9,15.9191], Tmin=(880.283,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-380.042,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318827,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.73908787069506 [kcal/mol] +Sf298: 77.21639036103969 [cal/(mol-K)] +O 13.15475195 12.02958159 12.02958159 +O 10.34263938 11.47694414 11.47694414 +C 12.49516582 10.910623 10.910623 +C 11.03527839 11.27398391 11.27398391 +C 14.52204461 11.76969048 11.76969048 +H 12.95616414 10.66839227 10.66839227 +H 12.57961247 10.03065356 10.03065356 +H 10.52552123 10.44904924 10.44904924 +H 10.96379298 12.16492638 12.16492638 +H 15.098857 11.54434636 11.54434636 +H 14.62136043 10.92898837 10.92898837 +H 14.92123391 12.67161539 12.67161539 +H 10.81944129 12.1667473 12.1667473 +""", +) + + +entry( + index = 36, + label = "C=CC(=C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09107,0.0707186,-8.28644e-05,5.32706e-08,-1.39908e-11,-13170.1,41.8788], Tmin=(298.15,'K'), Tmax=(890.405,'K')), NASAPolynomial(coeffs=[4.07423,0.0340361,-2.1066e-05,6.99917e-09,-9.98662e-13,-14624.1,3.43408], Tmin=(890.405,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.243,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267164,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.611308603552725 [kcal/mol] +Sf298: 72.35170522503749 [cal/(mol-K)] +O 11.85172144 11.00742748 11.00742748 +C 12.00666865 10.61184342 10.61184342 +C 13.34902031 10.35070165 10.35070165 +C 10.90820185 10.4717912 10.4717912 +C 14.49566313 10.3639016 10.3639016 +H 13.38027992 10.13388059 10.13388059 +H 15.44466676 10.17310149 10.17310149 +H 14.54133461 10.56134564 10.56134564 +H 10.99731272 10.14249908 10.14249908 +H 9.92299934 10.67452426 10.67452426 +H 12.71042049 11.2543817 11.2543817 +""", +) + + +entry( + index = 37, + label = "CC(=C)CN", + molecule = """ +1 N u0 p1 c0 {2,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5537,0.075048,-7.4987e-05,4.40746e-08,-1.10642e-11,2174.44,44.8812], Tmin=(298.15,'K'), Tmax=(905.945,'K')), NASAPolynomial(coeffs=[2.2261,0.0451086,-2.54077e-05,7.58442e-09,-9.92939e-13,946.211,12.8433], Tmin=(905.945,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(16.0112,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344681,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.094212205702584 [kcal/mol] +Sf298: 76.18962342464724 [cal/(mol-K)] +N 14.4104406 12.40105231 12.40105231 +C 13.31820993 11.43710452 11.43710452 +C 10.86395868 10.93038358 10.93038358 +C 11.95890699 11.96573323 11.96573323 +C 11.74027419 13.25022237 13.25022237 +H 13.4820692 10.48153782 10.48153782 +H 13.27781785 11.1782404 11.1782404 +H 9.8960295 11.371023 11.371023 +H 10.77993578 10.43919161 10.43919161 +H 11.0733638 10.13995745 10.13995745 +H 14.58846059 12.55433172 12.55433172 +H 15.26658273 12.03143239 12.03143239 +H 10.75193925 13.59877116 13.59877116 +H 12.53550523 13.9819437 13.9819437 +""", +) + + +entry( + index = 38, + label = "N=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.854324,0.0551183,-9.95031e-05,8.88571e-08,-3.05013e-11,1840.06,26.4096], Tmin=(298.15,'K'), Tmax=(723.187,'K')), NASAPolynomial(coeffs=[7.45112,0.00918013,-4.21998e-06,1.02039e-09,-1.36737e-13,638.785,-10.9677], Tmin=(723.187,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.9767,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137851,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.589468041149194 [kcal/mol] +Sf298: 68.10797849346693 [cal/(mol-K)] +O 15.49356998 10.29524956 10.29524956 +N 10.56894418 9.97786882 9.97786882 +C 11.77346505 10.14359098 10.14359098 +C 13.05080357 10.15807543 10.15807543 +C 14.31909752 10.22837904 10.22837904 +H 9.85368499 10.63232801 10.63232801 +""", +) + + +entry( + index = 39, + label = "N=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.97429,0.0541257,-7.95114e-05,6.16027e-08,-1.89818e-11,9606.02,33.1995], Tmin=(298.15,'K'), Tmax=(784.825,'K')), NASAPolynomial(coeffs=[5.03188,0.0184197,-1.12725e-05,3.6411e-09,-5.19787e-13,8506.23,1.09586], Tmin=(784.825,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(79.5811,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163727,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.525646676741218 [kcal/mol] +Sf298: 69.66497995287905 [cal/(mol-K)] +O 9.6814326 10.46885918 10.46885918 +N 13.04139794 10.41311779 10.41311779 +N 14.19625995 10.94057696 10.94057696 +C 12.03929703 11.2839605 11.2839605 +C 10.78505734 10.83419483 10.83419483 +H 12.24282085 12.30331217 12.30331217 +H 14.83625898 10.20608251 10.20608251 +""", +) + + +entry( + index = 40, + label = "CC(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.65838,0.0865182,-0.000100454,6.61168e-08,-1.802e-11,-71162.2,46.901], Tmin=(298.15,'K'), Tmax=(858.544,'K')), NASAPolynomial(coeffs=[4.53342,0.0436883,-2.56155e-05,7.9971e-09,-1.09419e-12,-72740.3,3.95892], Tmin=(858.544,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.492,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344655,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.0573093636233 [kcal/mol] +Sf298: 83.92290929361006 [cal/(mol-K)] +O 12.7442628 11.17757406 11.17757406 +O 11.49676902 13.10939508 13.10939508 +O 15.03070111 10.88520056 10.88520056 +C 11.60876938 11.79953104 11.79953104 +C 10.40416263 10.92971404 10.92971404 +C 13.99454473 11.8043769 11.8043769 +H 11.73502488 11.92671535 11.92671535 +H 10.31402341 10.81019247 10.81019247 +H 9.49448365 11.39542423 11.39542423 +H 10.51531522 9.94660065 9.94660065 +H 14.19343987 12.64480577 12.64480577 +H 13.93830891 12.14873956 12.14873956 +H 14.87754552 10.12212635 10.12212635 +H 10.97723939 13.67028726 13.67028726 +""", +) + + +entry( + index = 41, + label = "[O-]N=[NH+]CN", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {4,D} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19943,0.065756,-8.34216e-05,5.86249e-08,-1.67689e-11,3651.98,39.559], Tmin=(298.15,'K'), Tmax=(830.849,'K')), NASAPolynomial(coeffs=[4.43188,0.0290157,-1.70906e-05,5.40076e-09,-7.53759e-13,2383.91,4.15658], Tmin=(830.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.3025,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00241252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.916310220232765 [kcal/mol] +Sf298: 74.93134038847856 [cal/(mol-K)] +O 15.13522863 12.69822416 12.69822416 +N 13.35204393 11.51153663 11.51153663 +N 10.98266226 11.79228087 11.79228087 +N 14.13474297 12.19305119 12.19305119 +C 12.0618516 11.01603764 11.01603764 +H 11.94854512 9.9775594 9.9775594 +H 12.10999552 11.04009714 11.04009714 +H 13.57742104 11.56948188 11.56948188 +H 10.11100204 11.27479348 11.27479348 +H 10.83914651 12.66814234 12.66814234 +""", +) + + +entry( + index = 42, + label = "NCC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.36774,0.0729187,-8.14573e-05,5.07556e-08,-1.30393e-11,-18831.7,43.5499], Tmin=(298.15,'K'), Tmax=(903.761,'K')), NASAPolynomial(coeffs=[3.6449,0.037455,-2.25968e-05,7.33639e-09,-1.02851e-12,-20280,5.70436], Tmin=(903.761,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.517,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.816209222068316 [kcal/mol] +Sf298: 73.92677267569618 [cal/(mol-K)] +O 11.52914879 12.88337619 12.88337619 +N 14.08285209 12.18488892 12.18488892 +C 13.02380877 11.58575867 11.58575867 +C 11.68683466 11.70988408 11.70988408 +C 10.70296846 10.80661313 10.80661313 +H 13.20092123 10.54038598 10.54038598 +H 12.98661063 12.17076609 12.17076609 +H 14.37978717 11.54042484 11.54042484 +H 14.89864385 12.41666182 12.41666182 +H 9.74645678 10.97316613 10.97316613 +H 10.85033642 9.89674433 9.89674433 +H 12.42650404 13.25946754 13.25946754 +""", +) + + +entry( + index = 43, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.00667736,0.0242753,-2.20294e-05,1.19346e-08,-2.92063e-12,-6353.92,-0.882864], Tmin=(298.15,'K'), Tmax=(827.598,'K')), NASAPolynomial(coeffs=[1.09968,0.0189281,-1.23377e-05,4.12765e-09,-5.62322e-13,-6537.05,-6.01104], Tmin=(827.598,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-52.3822,'kJ/mol'), Cp0=(2.52914e-05,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.830694078694922 [kcal/mol] +Sf298: 10.799491790207327 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00197103 1.65673003 12.64748283 +Pt 2.86645493 1.65608545 12.64640069 +Pt 5.67976942 1.65573017 12.62367586 +Pt 1.42948925 4.09059645 12.58593033 +Pt 4.27256025 4.09275479 12.62359969 +Pt 7.08414701 4.09184523 12.63208882 +Pt 2.8512633 6.55130305 12.5841316 +Pt 5.67886439 6.52835096 12.64742072 +Pt 8.50311919 6.55035125 12.58585626 +Pt 0.03298622 0.02204185 14.95336759 +Pt 2.86454802 0.0167809 14.95327975 +Pt 5.69285674 -0.0108302 14.90286012 +Pt 1.44457066 2.47693439 14.95350436 +Pt 4.1942782 2.42451038 15.06479192 +Pt 7.18316711 2.42104121 15.07313228 +Pt 2.83480568 4.93992399 14.90287035 +Pt 5.68685388 5.01437114 15.07289034 +Pt 8.54752024 4.93743139 14.91233726 +N 5.68545351 3.28547988 16.1191786 +C 5.67758119 3.2820815 17.59237787 +H 6.58020937 3.77759414 17.95774569 +H 4.79419639 3.8163147 17.95016459 +H 5.65374304 2.25039232 17.95139202 +""", +) + + +entry( + index = 44, + label = "C=CCOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.1567,0.0820807,-8.48956e-05,4.94944e-08,-1.20963e-11,-7757.83,48.2094], Tmin=(298.15,'K'), Tmax=(931.29,'K')), NASAPolynomial(coeffs=[3.01949,0.046961,-2.83263e-05,8.99688e-09,-1.22435e-12,-9280.63,9.34644], Tmin=(931.29,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-66.9288,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.533253824552999 [kcal/mol] +Sf298: 79.35794280933605 [cal/(mol-K)] +O 12.20878505 12.29682676 12.29682676 +C 13.6169587 12.58605404 12.58605404 +C 14.44483432 11.33596928 11.33596928 +C 11.52348899 11.90781901 11.90781901 +C 15.44492106 11.13571586 11.13571586 +C 10.34883351 11.27734175 11.27734175 +H 13.74202696 13.1111764 13.1111764 +H 13.88740544 13.26834231 13.26834231 +H 14.17969491 10.56874026 10.56874026 +H 11.98985251 12.18000082 12.18000082 +H 9.89940884 11.00537816 11.00537816 +H 9.82017278 11.04216368 11.04216368 +H 16.02556636 10.22303595 10.22303595 +H 15.71609484 11.88655837 11.88655837 +""", +) + + +entry( + index = 45, + label = "C=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9561,0.075602,-9.93999e-05,6.85244e-08,-1.88876e-11,-69483.1,41.5957], Tmin=(298.15,'K'), Tmax=(861.653,'K')), NASAPolynomial(coeffs=[5.8772,0.0299555,-1.99404e-05,7.04888e-09,-1.05196e-12,-71177.7,-4.38049], Tmin=(861.653,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-579.176,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -135.2407955995944 [kcal/mol] +Sf298: 74.99820979294384 [cal/(mol-K)] +O 11.29612632 13.24779456 13.24779456 +O 13.3568771 10.54614663 10.54614663 +O 13.65278078 12.79746702 12.79746702 +C 11.63714628 11.95239294 11.95239294 +C 12.9680013 11.81941991 11.81941991 +C 10.83617125 10.92426268 10.92426268 +H 9.88286188 11.09673643 11.09673643 +H 11.13896805 9.91325878 9.91325878 +H 14.23568625 10.60574117 10.60574117 +H 12.03325852 13.80105826 13.80105826 +""", +) + + +entry( + index = 46, + label = "OC(=C)C=N", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47868,0.0681539,-8.68166e-05,6.01093e-08,-1.68315e-11,-8869.01,39.7101], Tmin=(298.15,'K'), Tmax=(847.832,'K')), NASAPolynomial(coeffs=[4.77995,0.0291909,-1.78832e-05,5.90636e-09,-8.48883e-13,-10269.4,1.2302], Tmin=(847.832,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.9841,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241267,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.973042179637606 [kcal/mol] +Sf298: 73.21639103511254 [cal/(mol-K)] +O 11.31961069 12.55826404 12.55826404 +N 14.02784354 10.80191794 10.80191794 +C 11.81916544 11.55005018 11.55005018 +C 13.29495279 11.53936126 11.53936126 +C 10.96607099 10.67122251 10.67122251 +H 13.81980242 12.28657612 12.28657612 +H 11.32330541 9.85793572 9.85793572 +H 9.9026081 10.74674316 10.74674316 +H 13.46459058 10.13808664 10.13808664 +H 12.04114738 13.13112557 13.13112557 +""", +) + + +entry( + index = 47, + label = "C=CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.2288,0.0663332,-6.55019e-05,3.7e-08,-8.86687e-12,11879.3,43.7936], Tmin=(298.15,'K'), Tmax=(940.307,'K')), NASAPolynomial(coeffs=[1.94341,0.040078,-2.36207e-05,7.30785e-09,-9.72911e-13,10718.5,14.3959], Tmin=(940.307,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.7449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.943714443128627 [kcal/mol] +Sf298: 73.26723079826391 [cal/(mol-K)] +N 15.36014122 11.4430788 11.4430788 +C 13.38127853 11.6379369 11.6379369 +C 11.98301792 11.21394604 11.21394604 +C 14.42137649 10.92790171 10.92790171 +C 11.03554989 12.01799253 12.01799253 +H 13.57388742 11.36881435 11.36881435 +H 13.49826042 12.72062941 12.72062941 +H 11.76185697 10.15611647 10.15611647 +H 14.34107629 9.8356266 9.8356266 +H 10.05325518 11.63874911 11.63874911 +H 11.2077034 13.07692446 13.07692446 +H 15.34764913 12.46632189 12.46632189 +""", +) + + +entry( + index = 48, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24248,0.0867622,-8.6002e-05,5.01516e-08,-1.25432e-11,1860.66,48.8721], Tmin=(298.15,'K'), Tmax=(904.891,'K')), NASAPolynomial(coeffs=[2.38339,0.0530531,-3.01245e-05,8.98516e-09,-1.17002e-12,480.526,12.8437], Tmin=(904.891,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.0975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396426,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.925731245297722 [kcal/mol] +Sf298: 82.3882971539138 [cal/(mol-K)] +C 10.92280984 13.1116709 13.1116709 +C 15.40710076 13.32810618 13.32810618 +C 11.78435757 11.90142389 11.90142389 +C 13.91809321 13.21002736 13.21002736 +C 13.23563512 12.06432684 12.06432684 +C 11.23809582 10.68839481 10.68839481 +H 15.87606653 12.35823908 12.35823908 +H 15.69863106 14.00010073 14.00010073 +H 15.83315082 13.74961612 13.74961612 +H 11.0847335 13.88041459 13.88041459 +H 9.865714 12.8459244 12.8459244 +H 11.15814846 13.56334838 13.56334838 +H 13.37721615 14.12987159 14.12987159 +H 13.79920224 11.15603127 11.15603127 +H 10.1670397 10.53094221 10.53094221 +H 11.85679996 9.82168122 9.82168122 +""", +) + + +entry( + index = 49, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82273,0.0856634,-9.22777e-05,5.79878e-08,-1.53783e-11,-25151.4,47.6595], Tmin=(298.15,'K'), Tmax=(870.965,'K')), NASAPolynomial(coeffs=[3.39927,0.0479,-2.72354e-05,8.19819e-09,-1.0857e-12,-26583.5,9.12968], Tmin=(870.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 50, + label = "NNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {6,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53136,0.0712259,-8.98713e-05,6.30577e-08,-1.79902e-11,33300.6,40.2293], Tmin=(298.15,'K'), Tmax=(834.281,'K')), NASAPolynomial(coeffs=[4.80276,0.0312701,-1.80371e-05,5.6592e-09,-7.91314e-13,31910,1.53147], Tmin=(834.281,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(275.67,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267165,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.02356021526343 [kcal/mol] +Sf298: 75.2483755978449 [cal/(mol-K)] +N 14.11975063 11.5217763 11.5217763 +N 15.39295536 11.85462473 11.85462473 +C 13.11040851 11.06144277 11.06144277 +C 10.62332179 11.87926908 11.87926908 +C 11.87036955 11.49935974 11.49935974 +H 13.80828151 12.31732838 12.31732838 +H 13.42693956 10.24999621 10.24999621 +H 15.93503501 10.99772411 10.99772411 +H 15.26523378 12.20702434 12.20702434 +H 9.94670834 11.4281358 11.4281358 +H 10.20337197 12.65580512 12.65580512 +""", +) + + +entry( + index = 51, + label = "N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.00225414,0.0225898,-4.16185e-05,4.37813e-08,-1.77666e-11,23401.2,21.7303], Tmin=(298.15,'K'), Tmax=(682.286,'K')), NASAPolynomial(coeffs=[2.5351,0.00572673,-1.17699e-07,-1.09557e-09,2.62142e-13,23102.4,10.8226], Tmin=(682.286,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.073,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861762,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.92293051105196 [kcal/mol] +Sf298: 53.61109045274549 [cal/(mol-K)] +N 10.53714549 9.9505653 9.9505653 +N 11.77402067 9.94411015 9.94411015 +H 10.16737581 10.89649965 10.89649965 +H 12.20465381 10.8864036 10.8864036 +""", +) + + +entry( + index = 52, + label = "N=C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.23143,0.0471317,-7.6517e-05,6.4534e-08,-2.12986e-11,36103.8,28.5436], Tmin=(298.15,'K'), Tmax=(745.24,'K')), NASAPolynomial(coeffs=[5.26218,0.0122735,-6.34641e-06,1.75387e-09,-2.35554e-13,35136.1,-0.874054], Tmin=(745.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(300.347,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 74.06683227168294 [kcal/mol] +Sf298: 64.98771842959059 [cal/(mol-K)] +N 14.40364393 10.14025204 10.14025204 +N 10.82721403 10.44598806 10.44598806 +C 13.27319199 10.36290547 10.36290547 +C 11.96517026 10.26067757 10.26067757 +H 15.16778134 10.52543232 10.52543232 +H 10.08000556 10.03950005 10.03950005 +""", +) + + +entry( + index = 53, + label = "CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87399,0.0693123,-7.07549e-05,4.34774e-08,-1.15205e-11,-30541,42.9278], Tmin=(298.15,'K'), Tmax=(862.39,'K')), NASAPolynomial(coeffs=[2.03186,0.0419199,-2.3111e-05,6.64724e-09,-8.43972e-13,-31559.6,15.3098], Tmin=(862.39,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-255.535,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318827,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.950228555307696 [kcal/mol] +Sf298: 76.96767157802785 [cal/(mol-K)] +O 13.18891619 12.68603165 12.68603165 +C 11.94588934 10.99724497 10.99724497 +C 11.16285595 11.24434665 11.24434665 +C 14.21105301 11.93991806 11.93991806 +C 13.12080572 11.94622071 11.94622071 +H 12.34239762 9.97424092 9.97424092 +H 11.29234474 11.0955268 11.0955268 +H 10.32079662 10.5528702 10.5528702 +H 11.78420089 11.09841439 11.09841439 +H 10.76460123 12.26135608 12.26135608 +H 15.14011828 12.31259998 12.31259998 +H 13.91836915 12.608098 12.608098 +H 14.36017971 10.94743244 10.94743244 +""", +) + + +entry( + index = 54, + label = "CCOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.26129,0.0725572,-7.09885e-05,4.18418e-08,-1.06953e-11,-25731.3,45.3052], Tmin=(298.15,'K'), Tmax=(885.763,'K')), NASAPolynomial(coeffs=[1.75799,0.045371,-2.49432e-05,7.181e-09,-9.11186e-13,-26797.5,16.9967], Tmin=(885.763,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.813,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00344675,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.34519912975332 [kcal/mol] +Sf298: 79.1828321982988 [cal/(mol-K)] +O 12.38170678 10.95719036 10.95719036 +N 9.99897704 10.99409937 10.99409937 +C 13.58552041 11.73031529 11.73031529 +C 11.19358848 11.77053552 11.77053552 +C 14.77154947 10.78416552 10.78416552 +H 13.62635766 12.35544053 12.35544053 +H 13.59755526 12.41001715 12.41001715 +H 15.70438037 11.3524576 11.3524576 +H 14.77880913 10.13589122 10.13589122 +H 14.73065981 10.15721612 10.15721612 +H 11.20555558 12.54819846 12.54819846 +H 11.20022257 12.25686476 12.25686476 +H 9.961691 10.26224482 10.26224482 +H 9.96198556 10.54909944 10.54909944 +""", +) + + +entry( + index = 55, + label = "CCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97576,0.0623536,-5.5214e-05,2.95887e-08,-6.98918e-12,-6263.33,42.371], Tmin=(298.15,'K'), Tmax=(935.672,'K')), NASAPolynomial(coeffs=[0.770286,0.0420651,-2.26904e-05,6.41658e-09,-7.98139e-13,-7151.51,19.7894], Tmin=(935.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.9882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.157570278346308 [kcal/mol] +Sf298: 71.73357238025491 [cal/(mol-K)] +N 13.86718279 11.19016416 11.19016416 +C 11.76006916 11.21106187 11.21106187 +C 13.14376825 11.79482125 11.79482125 +C 10.71021345 11.41431556 11.41431556 +H 11.86979125 10.14050779 10.14050779 +H 11.40674573 11.67751298 11.67751298 +H 13.04520663 12.86553673 12.86553673 +H 13.78792249 11.71014485 11.71014485 +H 10.98017648 10.90123292 10.90123292 +H 9.73821078 11.02600732 11.02600732 +H 10.58492512 12.47687158 12.47687158 +H 13.34123612 11.29461337 11.29461337 +H 13.97951814 10.19076354 10.19076354 +""", +) + + +entry( + index = 56, + label = "ONOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,S} {9,S} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.41129,0.0739574,-0.000104787,7.63252e-08,-2.20023e-11,-65107.7,40.2359], Tmin=(298.15,'K'), Tmax=(832.704,'K')), NASAPolynomial(coeffs=[6.7195,0.0252939,-1.71283e-05,6.14681e-09,-9.33265e-13,-66794.9,-6.78477], Tmin=(832.704,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-542.342,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215463,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.43519288788225 [kcal/mol] +Sf298: 77.1392150194963 [cal/(mol-K)] +O 12.14207656 12.26507031 12.26507031 +O 14.09647782 11.55999159 11.55999159 +O 10.05102767 11.57736404 11.57736404 +O 12.39417355 10.04630986 10.04630986 +N 10.68701013 11.93089618 11.93089618 +C 12.83242718 11.18173431 11.18173431 +H 10.81839855 11.04766699 11.04766699 +H 14.56512278 10.76408794 10.76408794 +H 10.40460689 10.70408568 10.70408568 +""", +) + + +entry( + index = 57, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41088,0.0770389,-8.88832e-05,5.66824e-08,-1.48737e-11,-49302.1,43.9513], Tmin=(298.15,'K'), Tmax=(886.732,'K')), NASAPolynomial(coeffs=[4.10113,0.038638,-2.39179e-05,7.83525e-09,-1.10072e-12,-50811.6,3.90979], Tmin=(886.732,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.78,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292951,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.13786200299029 [kcal/mol] +Sf298: 76.11747731031934 [cal/(mol-K)] +O 13.43100551 10.23535907 10.23535907 +O 14.09214671 12.33680349 12.33680349 +C 10.77009625 10.81326344 10.81326344 +C 11.74020896 11.89890286 11.89890286 +C 13.19204003 11.56490185 11.56490185 +C 11.37277745 13.16475827 13.16475827 +H 11.02563119 10.38575859 10.38575859 +H 10.79159884 9.98921429 9.98921429 +H 9.75485634 11.20679793 11.20679793 +H 12.1024758 13.91599256 13.91599256 +H 10.33584035 13.46665953 13.46665953 +H 14.3914355 10.11310547 10.11310547 +""", +) + + +entry( + index = 58, + label = "C=CCC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.64821,0.0846289,-7.74786e-05,4.08438e-08,-9.25431e-12,6164.54,50.3342], Tmin=(298.15,'K'), Tmax=(976.415,'K')), NASAPolynomial(coeffs=[1.64311,0.0547588,-3.15907e-05,9.51258e-09,-1.23222e-12,4740.69,15.332], Tmin=(976.415,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(48.4162,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396461,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.165941951132355 [kcal/mol] +Sf298: 80.03893497655498 [cal/(mol-K)] +C 13.9641639 10.71198676 10.71198676 +C 10.91706313 13.06770867 13.06770867 +C 12.9295608 11.80002128 11.80002128 +C 11.95245922 11.98374284 11.98374284 +C 15.38812462 11.1828594 11.1828594 +C 15.77877397 12.4308261 12.4308261 +H 13.71823615 10.00563329 10.00563329 +H 13.92883313 10.12127182 10.12127182 +H 9.90626312 12.64840025 12.64840025 +H 11.0201915 13.67695664 13.67695664 +H 10.99348662 13.72886847 13.72886847 +H 13.00766807 12.47988021 12.47988021 +H 11.88921726 11.30797534 11.30797534 +H 16.14413764 10.40654466 10.40654466 +H 15.07291053 13.24463957 13.24463957 +H 16.82796538 12.67584205 12.67584205 +""", +) + + +entry( + index = 59, + label = "C=C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10881,0.0832128,-9.73917e-05,6.66722e-08,-1.90647e-11,21167.3,42.9649], Tmin=(298.15,'K'), Tmax=(822.988,'K')), NASAPolynomial(coeffs=[4.23158,0.0426784,-2.35177e-05,6.83412e-09,-8.88869e-13,19794.4,4.35151], Tmin=(822.988,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(174.579,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.50922482234455 [kcal/mol] +Sf298: 80.64110881587621 [cal/(mol-K)] +C 11.06409218 10.78518933 10.78518933 +C 11.37125613 13.1349708 13.1349708 +C 12.00734099 11.8896454 11.8896454 +C 15.88096722 11.46440551 11.46440551 +C 13.32205209 11.76529342 11.76529342 +C 14.57357206 11.62139084 11.62139084 +H 10.37878447 11.1388777 11.1388777 +H 11.5971954 9.91167618 9.91167618 +H 10.4431433 10.48147084 10.48147084 +H 12.11281006 13.88565771 13.88565771 +H 10.67620773 13.56976307 13.56976307 +H 10.78024196 12.89051612 12.89051612 +H 16.30841159 10.54756832 10.54756832 +H 16.57410706 12.24325066 12.24325066 +""", +) + + +entry( + index = 60, + label = "CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01642,0.0358257,-5.31046e-05,4.57857e-08,-1.5876e-11,5289.24,27.318], Tmin=(298.15,'K'), Tmax=(709.793,'K')), NASAPolynomial(coeffs=[3.00024,0.0131885,-5.26253e-06,8.47582e-10,-4.71102e-14,4719.08,9.31698], Tmin=(709.793,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.0045,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137889,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.303672582183657 [kcal/mol] +Sf298: 60.049406740964585 [cal/(mol-K)] +N 13.11814357 10.4294812 10.4294812 +C 10.54397179 10.68797012 10.68797012 +C 11.97704681 10.55158138 10.55158138 +H 9.99561162 10.02301656 10.02301656 +H 10.30186125 10.42534667 10.42534667 +H 10.22621224 11.71468625 11.71468625 +""", +) + + +entry( + index = 61, + label = "CCC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {3,D} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22058,0.0912264,-0.000100469,6.27874e-08,-1.63979e-11,-77170.6,50.1078], Tmin=(298.15,'K'), Tmax=(883.591,'K')), NASAPolynomial(coeffs=[4.00049,0.049481,-2.9598e-05,9.31294e-09,-1.26735e-12,-78800.1,6.76311], Tmin=(883.591,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-643.841,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00370613,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.92656975482362 [kcal/mol] +Sf298: 86.66534320716453 [cal/(mol-K)] +O 13.59614503 10.87669552 10.87669552 +O 15.28854366 12.23038488 12.23038488 +O 12.91159008 10.23364951 10.23364951 +C 11.25157095 10.73719396 10.73719396 +C 10.81667332 12.21289539 12.21289539 +C 14.97298611 10.94840539 10.94840539 +C 12.64595814 10.56575988 10.56575988 +H 11.22393136 10.38824083 10.38824083 +H 10.58343556 10.11894861 10.11894861 +H 9.79685484 12.32039628 12.32039628 +H 10.84266467 12.57529897 12.57529897 +H 11.47095154 12.84269742 12.84269742 +H 15.12101953 10.26092835 10.26092835 +H 15.55840691 10.67033244 10.67033244 +H 15.29152266 12.84516423 12.84516423 +""", +) + + +entry( + index = 62, + label = "C=C(O)OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.93959,0.0857064,-9.60554e-05,6.06444e-08,-1.58799e-11,-42287.5,46.813], Tmin=(298.15,'K'), Tmax=(886.169,'K')), NASAPolynomial(coeffs=[4.12999,0.0447702,-2.67674e-05,8.52184e-09,-1.17623e-12,-43895,4.15308], Tmin=(886.169,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-353.7,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.85778574661227 [kcal/mol] +Sf298: 80.38412236883767 [cal/(mol-K)] +O 13.19274547 11.90786928 11.90786928 +O 11.3951797 10.52770997 10.52770997 +C 13.98186584 10.75185776 10.75185776 +C 15.43346086 11.18930765 11.18930765 +C 11.84287245 11.81918208 11.81918208 +C 11.05992304 12.90024365 12.90024365 +H 13.64281904 10.41967675 10.41967675 +H 13.8270426 9.93940066 9.93940066 +H 15.7513895 11.54900827 11.54900827 +H 15.58652206 11.98692677 11.98692677 +H 16.06321898 10.34086985 10.34086985 +H 9.98561581 12.82084585 12.82084585 +H 11.50329147 13.86996208 13.86996208 +H 10.43331379 10.52756332 10.52756332 +""", +) + + +entry( + index = 63, + label = "C=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33175,0.0636174,-7.61655e-05,5.10147e-08,-1.40623e-11,29909.8,39.0779], Tmin=(298.15,'K'), Tmax=(851.881,'K')), NASAPolynomial(coeffs=[3.64461,0.0308579,-1.84785e-05,5.86705e-09,-8.12015e-13,28721.3,6.53983], Tmin=(851.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(247.437,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.928850535106825 [kcal/mol] +Sf298: 71.72822123755853 [cal/(mol-K)] +N 14.09415273 10.31368769 10.31368769 +C 12.80030449 10.32330648 10.32330648 +C 14.62158259 11.4095443 11.4095443 +C 10.77007036 11.67455864 11.67455864 +C 11.78742112 11.04011927 11.04011927 +H 12.66338315 9.60984132 9.60984132 +H 14.14844779 12.38762424 12.38762424 +H 15.59488112 11.380237 11.380237 +H 10.48442057 12.66437733 12.66437733 +H 10.16272443 11.23779323 11.23779323 +""", +) + + +entry( + index = 64, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.806337,0.0207857,-3.04449e-05,2.40363e-08,-7.69934e-12,9554.39,-4.41592], Tmin=(298.15,'K'), Tmax=(735.505,'K')), NASAPolynomial(coeffs=[2.95278,0.00911258,-6.63878e-06,2.45847e-09,-3.65053e-13,9238.64,-14.1119], Tmin=(735.505,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(80.4366,'kJ/mol'), Cp0=(0.0290913,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.85138400931457 [kcal/mol] +Sf298: 10.367340047716944 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0232911 1.6410208 12.69201701 +Pt 2.81765818 1.61209394 12.5709128 +Pt 5.69458996 1.63831102 12.60706419 +Pt 1.4473838 4.07418764 12.58024528 +Pt 4.28032475 4.08671096 12.60756734 +Pt 7.10076957 4.08409046 12.61007154 +Pt 2.85362068 6.53430896 12.6028441 +Pt 5.67233333 6.49239864 12.68554591 +Pt 8.5113015 6.55114719 12.57936433 +Pt 0.06368476 0.00354186 14.97709959 +Pt 2.90323719 0.01503676 14.96059975 +Pt 5.73042793 0.00384914 14.93292264 +Pt 1.49528834 2.45844062 14.95847871 +Pt 4.23017976 2.40818383 14.8576774 +Pt 7.19464861 2.44159403 15.09020328 +Pt 2.89783486 4.91094744 14.93582854 +Pt 5.73405012 4.95421095 15.08773412 +Pt 8.62692248 4.95279547 14.86659682 +N 6.32842943 3.55271521 17.70220889 +N 6.33819774 3.61887287 16.47825592 +H 5.84144408 4.35463772 18.13721465 +""", +) + + +entry( + index = 65, + label = "CN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {9,S} {10,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72549,0.0576804,-6.96448e-05,4.93645e-08,-1.45161e-11,3523.02,36.4495], Tmin=(298.15,'K'), Tmax=(808.217,'K')), NASAPolynomial(coeffs=[3.24339,0.028141,-1.48246e-05,4.14791e-09,-5.30347e-13,2558.14,8.92371], Tmin=(808.217,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.4225,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241283,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.435453230163391 [kcal/mol] +Sf298: 70.39748724902827 [cal/(mol-K)] +N 13.78122893 10.86047364 10.86047364 +N 11.91414573 12.35962509 12.35962509 +C 11.00263289 11.23777965 11.23777965 +C 13.15399604 12.09399322 12.09399322 +H 10.9426025 10.59655414 10.59655414 +H 10.00158353 11.62042038 11.62042038 +H 11.29142048 10.60113344 10.60113344 +H 13.84878055 12.92211907 12.92211907 +H 13.23516147 10.02086891 10.02086891 +H 14.72509652 10.80115354 10.80115354 +""", +) + + +entry( + index = 66, + label = "N=NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {1,D} {5,S} +4 N u0 p1 c0 {2,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.09384,0.045159,-7.20195e-05,6.11166e-08,-2.04826e-11,45669.2,29.592], Tmin=(298.15,'K'), Tmax=(731.887,'K')), NASAPolynomial(coeffs=[4.71775,0.0133948,-6.91488e-06,1.81e-09,-2.23249e-13,44818.5,3.36867], Tmin=(731.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(379.928,'kJ/mol'), Cp0=(0.000344767,'J/(mol*K)'), CpInf=(0.00137865,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 93.04879336581476 [kcal/mol] +Sf298: 67.80056152460546 [cal/(mol-K)] +N 12.16950039 10.59728574 10.59728574 +N 11.0441268 11.5578143 11.5578143 +N 13.266661 11.02664353 11.02664353 +N 9.93759773 11.14847882 11.14847882 +H 13.97950967 10.38947501 10.38947501 +H 10.00119536 10.28233377 10.28233377 +""", +) + + +entry( + index = 67, + label = "NC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.34119,0.0386471,-5.6244e-05,4.53014e-08,-1.45685e-11,-27386.6,29.1554], Tmin=(298.15,'K'), Tmax=(759.374,'K')), NASAPolynomial(coeffs=[3.43459,0.0134918,-6.55686e-06,1.68229e-09,-2.08978e-13,-28112,7.42932], Tmin=(759.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.858,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137911,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.62910953678794 [kcal/mol] +Sf298: 61.4142830318203 [cal/(mol-K)] +O 12.81130967 9.96907281 9.96907281 +N 10.6948234 10.83953418 10.83953418 +C 12.04552167 10.89243047 10.89243047 +H 10.11719092 11.64466619 11.64466619 +H 10.27086822 9.99928586 9.99928586 +H 12.38690217 11.87544338 11.87544338 +""", +) + + +entry( + index = 68, + label = "C=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {7,D} {9,S} {10,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01291,0.0855646,-0.000116779,8.38587e-08,-2.40646e-11,-52082.1,43.2937], Tmin=(298.15,'K'), Tmax=(832.716,'K')), NASAPolynomial(coeffs=[7.03867,0.0324748,-2.11414e-05,7.28739e-09,-1.07487e-12,-53922.6,-8.00006], Tmin=(832.716,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-434.268,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267078,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.06542560769692 [kcal/mol] +Sf298: 82.34399461259943 [cal/(mol-K)] +O 12.70155957 11.01606265 11.01606265 +O 10.60890865 10.58298148 10.58298148 +O 11.08095919 12.15629933 12.15629933 +C 13.72985052 11.71682363 11.71682363 +C 11.43111929 11.34249975 11.34249975 +C 16.2310686 11.10858089 11.10858089 +C 14.97550914 11.38974446 11.38974446 +H 13.39773207 12.50018469 12.50018469 +H 16.76364538 10.37987085 10.37987085 +H 16.79256147 11.59096141 11.59096141 +H 9.70476565 10.82533615 10.82533615 +""", +) + + +entry( + index = 69, + label = "NON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6344,0.0528974,-8.23549e-05,6.75892e-08,-2.18286e-11,21839.3,31.3006], Tmin=(298.15,'K'), Tmax=(758.665,'K')), NASAPolynomial(coeffs=[5.49619,0.0153053,-8.03615e-06,2.28857e-09,-3.12275e-13,20757.2,-1.13157], Tmin=(758.665,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(181.554,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163699,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.89949650975925 [kcal/mol] +Sf298: 68.85505179486795 [cal/(mol-K)] +O 12.02582846 11.10673387 11.10673387 +N 10.65620531 10.98313917 10.98313917 +N 12.88655329 10.40030795 10.40030795 +N 14.06366076 10.46999389 10.46999389 +H 10.19688681 10.54452735 10.54452735 +H 10.325858 11.94648969 11.94648969 +H 14.22514074 10.99078974 10.99078974 +""", +) + + +entry( + index = 70, + label = "1Ou0p2c0{3,D}{6,vdW}2Nu0p1c0{3,S}{4,S}{5,S}3Nu0p1c0{1,D}{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.72506,0.0255318,-3.34663e-05,2.53114e-08,-8.0055e-12,-4467.76,3.33057], Tmin=(298.15,'K'), Tmax=(731.654,'K')), NASAPolynomial(coeffs=[3.88704,0.0137123,-9.23455e-06,3.23223e-09,-4.61278e-13,-4784.12,-6.42422], Tmin=(731.654,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.1835,'kJ/mol'), Cp0=(9.14805,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.098930465688184 [kcal/mol] +Sf298: 38.727555771008355 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00721569 1.69454096 12.59777111 +Pt 2.82359326 1.69408674 12.59773168 +Pt 5.65516192 1.69664036 12.60529976 +Pt 1.40806218 4.14254067 12.59668858 +Pt 4.24269667 4.14973075 12.61521353 +Pt 7.0673569 4.14907952 12.61475797 +Pt 2.8207206 6.5988422 12.6031582 +Pt 5.65426506 6.59274202 12.60878472 +Pt 8.48816002 6.59892076 12.6032235 +Pt -0.03466834 0.16018492 14.94057042 +Pt 2.81179174 0.15908215 14.94173663 +Pt 5.63609833 0.15181886 14.95357867 +Pt 1.38858135 2.60229379 14.94743939 +Pt 4.22017554 2.59790431 14.94738711 +Pt 7.05293661 2.598027 14.94856152 +Pt 2.79696108 5.05478335 14.94456551 +Pt 5.63603578 5.06657162 14.96907649 +Pt 8.47803402 5.05567618 14.9444152 +O 5.61888077 5.34741705 17.66078255 +N 5.68898168 4.588169 19.66835527 +N 5.72425131 4.33485644 18.3665805 +H 5.7752591 3.79544667 20.28450706 +H 5.58417207 5.542807 20.00681995 + + The two lowest frequencies, 0.0 and 25.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 71, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.48035,0.0271556,-4.83317e-05,4.31512e-08,-1.5004e-11,-2675.62,-3.93063], Tmin=(298.15,'K'), Tmax=(702.044,'K')), NASAPolynomial(coeffs=[4.05946,0.00676348,-4.76224e-06,1.77809e-09,-2.71202e-13,-3178.17,-19.9317], Tmin=(702.044,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-21.2515,'kJ/mol'), Cp0=(0.00176513,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.328634960356001 [kcal/mol] +Sf298: 10.141490696703874 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01384232 1.67859795 12.64952012 +Pt 2.85885506 1.66050909 12.57779387 +Pt 5.71416756 1.67918686 12.62146444 +Pt 1.46194837 4.11497603 12.58577137 +Pt 4.29827345 4.12824772 12.61760625 +Pt 7.11620798 4.12006119 12.62894273 +Pt 2.87230791 6.57457727 12.60149547 +Pt 5.69623892 6.54766069 12.65737241 +Pt 8.53346745 6.58000374 12.58682493 +Pt 0.08299502 0.09114154 14.96337241 +Pt 2.92024365 0.08661242 14.93739307 +Pt 5.75437107 0.08383525 14.93667952 +Pt 1.49838614 2.53780324 14.93813962 +Pt 4.26827579 2.50133898 14.9043913 +Pt 7.15780661 2.54894847 15.1114219 +Pt 2.91766845 4.99264598 14.93615521 +Pt 5.75292896 4.99828368 15.10069913 +Pt 8.63492902 5.01733517 14.89792086 +N 6.2562497 3.76499984 17.77411129 +C 6.33177705 3.75162579 16.55038121 +H 6.61953912 3.05426472 18.39960581 +""", +) + + +entry( + index = 72, + label = "C=C=COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36358,0.0657498,-7.64031e-05,5.12659e-08,-1.43429e-11,-555.073,39.8057], Tmin=(298.15,'K'), Tmax=(837.651,'K')), NASAPolynomial(coeffs=[3.31824,0.0338415,-1.92627e-05,5.78792e-09,-7.69474e-13,-1674.45,8.75367], Tmin=(837.651,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-5.83804,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267104,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.5547262759234797 [kcal/mol] +Sf298: 74.05919625235522 [cal/(mol-K)] +O 11.46105315 10.96458 10.96458 +C 10.96617033 12.24887968 12.24887968 +C 12.81968425 10.88870514 10.88870514 +C 14.63612637 12.76245957 12.76245957 +C 13.70552462 11.85014554 11.85014554 +H 11.42327229 12.56196348 12.56196348 +H 11.17299811 13.00199268 13.00199268 +H 9.89222203 12.1282374 12.1282374 +H 13.10376684 9.88690782 9.88690782 +H 15.16703836 12.93580693 12.93580693 +H 14.92013937 13.39459667 13.39459667 +""", +) + + +entry( + index = 73, + label = "CCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17302,0.0644815,-7.50966e-05,5.12479e-08,-1.46453e-11,-17201.8,39.2667], Tmin=(298.15,'K'), Tmax=(821.96,'K')), NASAPolynomial(coeffs=[3.19303,0.0335019,-1.85623e-05,5.395e-09,-6.99244e-13,-18248.3,9.80227], Tmin=(821.96,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.113,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267104,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.502217882156646 [kcal/mol] +Sf298: 74.5081176390055 [cal/(mol-K)] +O 15.24089694 11.21652407 11.21652407 +C 11.87782449 11.0209484 11.0209484 +C 10.67421556 11.73445718 11.73445718 +C 13.13480189 11.87232732 11.87232732 +C 14.24860353 11.5330312 11.5330312 +H 11.63095806 10.74065077 10.74065077 +H 12.07413102 10.08792129 10.08792129 +H 9.78511546 11.10015792 11.10015792 +H 10.4511103 12.66620668 12.66620668 +H 10.86645126 11.97824312 11.97824312 +H 13.14048925 12.82133647 12.82133647 +""", +) + + +entry( + index = 74, + label = "CC=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.10591,0.0719301,-7.55436e-05,4.6653e-08,-1.22402e-11,-20621.8,43.5833], Tmin=(298.15,'K'), Tmax=(875.827,'K')), NASAPolynomial(coeffs=[2.55508,0.0415057,-2.34315e-05,6.98216e-09,-9.153e-13,-21788.5,12.3317], Tmin=(875.827,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.196,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318815,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.21735284291898 [kcal/mol] +Sf298: 76.82512950645014 [cal/(mol-K)] +O 9.98832554 10.94887139 10.94887139 +C 10.8574186 11.78726383 11.78726383 +C 14.74184946 11.58146199 11.58146199 +C 12.2813196 11.32248532 11.32248532 +C 13.30533422 12.01157634 12.01157634 +H 10.47030168 11.83876404 11.83876404 +H 10.77625109 12.78176918 12.78176918 +H 14.85641047 10.56881198 10.56881198 +H 15.34870522 12.25518921 12.25518921 +H 15.16756321 11.61116817 11.61116817 +H 12.46807827 10.35411366 10.35411366 +H 13.10365846 12.98134155 12.98134155 +H 9.93361309 10.08359958 10.08359958 +""", +) + + +entry( + index = 75, + label = "C=C=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65107,0.0696738,-8.40534e-05,5.67536e-08,-1.57202e-11,-4675.97,40.698], Tmin=(298.15,'K'), Tmax=(850.754,'K')), NASAPolynomial(coeffs=[4.14023,0.0330471,-1.94855e-05,6.16493e-09,-8.56712e-13,-6001.88,4.36762], Tmin=(850.754,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.2435,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.5722524746741895 [kcal/mol] +Sf298: 74.31720996294065 [cal/(mol-K)] +O 10.00893514 11.95158801 11.95158801 +C 11.01786827 11.03646234 11.03646234 +C 12.18839936 10.94585623 10.94585623 +C 14.64935878 11.47076276 11.47076276 +C 13.42176158 11.21913269 11.21913269 +H 10.50696394 10.07284086 10.07284086 +H 11.36458658 11.30649743 11.30649743 +H 11.96074455 10.63892577 10.63892577 +H 15.07468904 12.46532186 12.46532186 +H 15.29109936 10.69019006 10.69019006 +H 10.41822334 12.82355622 12.82355622 +""", +) + + +entry( + index = 76, + label = "O=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80498,0.071371,-7.86907e-05,5.02526e-08,-1.35689e-11,-40963.1,43.5279], Tmin=(298.15,'K'), Tmax=(853.568,'K')), NASAPolynomial(coeffs=[2.89694,0.0399645,-2.34994e-05,7.14642e-09,-9.43691e-13,-42107.2,12.2561], Tmin=(853.568,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-342.062,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.55306585138551 [kcal/mol] +Sf298: 79.57107879599772 [cal/(mol-K)] +O 14.41842263 12.66397147 12.66397147 +O 9.50122135 12.69362837 12.69362837 +C 12.62114854 11.29169286 11.29169286 +C 11.26837541 11.05966615 11.05966615 +C 13.28233155 12.58421785 12.58421785 +C 10.18392525 12.00575912 12.00575912 +H 12.44683317 11.35601602 11.35601602 +H 13.30656615 10.46386111 10.46386111 +H 10.92821515 10.0470882 10.0470882 +H 11.36588479 11.12553931 11.12553931 +H 12.6494013 13.49615525 13.49615525 +H 10.03106507 12.03141544 12.03141544 +""", +) + + +entry( + index = 77, + label = "CC=COC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90596,0.068674,-6.88788e-05,4.15822e-08,-1.08611e-11,-18539.4,42.761], Tmin=(298.15,'K'), Tmax=(870.652,'K')), NASAPolynomial(coeffs=[1.84228,0.0422634,-2.33743e-05,6.73667e-09,-8.54846e-13,-19540.3,15.8257], Tmin=(870.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-155.798,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318885,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.14986393551934 [kcal/mol] +Sf298: 76.03118719014863 [cal/(mol-K)] +O 11.75961935 10.84267034 10.84267034 +C 15.3597447 12.07521603 12.07521603 +C 10.99951536 12.00574084 12.00574084 +C 13.86511193 12.07206429 12.07206429 +C 13.12006667 10.98224404 10.98224404 +H 15.86147252 12.34881829 12.34881829 +H 15.67756613 12.80094666 12.80094666 +H 15.73090879 11.09402193 11.09402193 +H 11.16186067 12.80711952 12.80711952 +H 9.95643277 11.69644953 11.69644953 +H 11.25765624 12.3672441 12.3672441 +H 13.40029692 13.00781766 13.00781766 +H 13.56222244 10.03475066 10.03475066 +""", +) + + +entry( + index = 78, + label = "CN=NC=C=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80787,0.078118,-9.6458e-05,6.68922e-08,-1.90586e-11,38798.9,42.1508], Tmin=(298.15,'K'), Tmax=(829.375,'K')), NASAPolynomial(coeffs=[4.77652,0.0367169,-2.15817e-05,6.7062e-09,-9.16868e-13,37374.9,2.34191], Tmin=(829.375,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(321.317,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292985,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 80.29260089533977 [kcal/mol] +Sf298: 79.49960725774514 [cal/(mol-K)] +N 12.1585236 12.11936031 12.11936031 +N 12.61299646 10.95292658 10.95292658 +C 10.69380677 12.14644107 12.14644107 +C 14.04604449 10.84531042 10.84531042 +C 15.76943726 12.81561871 12.81561871 +C 14.91200543 11.83670961 11.83670961 +H 10.370656 12.75200978 12.75200978 +H 10.25553862 11.14662371 11.14662371 +H 10.37303832 12.67076306 12.67076306 +H 14.38198196 9.81545352 9.81545352 +H 16.12017579 13.250403 13.250403 +H 16.16173922 13.23859653 13.23859653 +""", +) + + +entry( + index = 79, + label = "O=C=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3269,0.0643873,-9.49942e-05,7.34626e-08,-2.25831e-11,-49938.1,35.5768], Tmin=(298.15,'K'), Tmax=(785.949,'K')), NASAPolynomial(coeffs=[6.04096,0.0217976,-1.37064e-05,4.50791e-09,-6.48263e-13,-51253.4,-2.77735], Tmin=(785.949,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-415.532,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189604,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.33246010501837 [kcal/mol] +Sf298: 75.30161857700357 [cal/(mol-K)] +O 12.71328225 11.20857646 11.20857646 +O 14.19666158 12.11514027 12.11514027 +O 9.31677687 10.95944756 10.95944756 +C 11.63959553 11.54268723 11.54268723 +C 13.95382788 11.55690002 11.55690002 +C 10.41816634 11.22349418 11.22349418 +H 11.84020494 12.04360872 12.04360872 +H 14.68297338 11.23856898 11.23856898 +""", +) + + +entry( + index = 80, + label = "C=CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84725,0.0780153,-7.70341e-05,4.38457e-08,-1.0654e-11,-17212.9,47.7223], Tmin=(298.15,'K'), Tmax=(925.569,'K')), NASAPolynomial(coeffs=[2.13447,0.0478382,-2.81213e-05,8.60973e-09,-1.13523e-12,-18505.1,14.5806], Tmin=(925.569,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.378,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344663,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.380849104709668 [kcal/mol] +Sf298: 80.08623761248651 [cal/(mol-K)] +O 16.51184603 12.35309915 12.35309915 +C 13.18952119 11.47008147 11.47008147 +C 14.40291194 11.24484797 11.24484797 +C 11.89181345 11.07722023 11.07722023 +C 15.69853458 11.50411461 11.50411461 +C 10.83844249 11.87879061 11.87879061 +H 14.40426193 10.19677153 10.19677153 +H 14.34433425 11.88666029 11.88666029 +H 13.33518337 10.87068317 10.87068317 +H 13.15399827 12.51839018 12.51839018 +H 11.83046232 10.04715777 10.04715777 +H 15.86849964 10.85487771 10.85487771 +H 9.92422639 11.5295339 11.5295339 +H 10.85471981 12.91152241 12.91152241 +""", +) + + +entry( + index = 81, + label = "ONO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72169,0.0446608,-6.76846e-05,5.3226e-08,-1.63991e-11,-15019,30.4959], Tmin=(298.15,'K'), Tmax=(793.177,'K')), NASAPolynomial(coeffs=[4.62867,0.0126322,-7.10763e-06,2.3052e-09,-3.47603e-13,-16026.3,1.3312], Tmin=(793.177,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.18,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137881,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.918077603859853 [kcal/mol] +Sf298: 62.453969998908285 [cal/(mol-K)] +O 12.43944472 10.44182815 10.44182815 +O 10.31269992 10.49364342 10.49364342 +N 11.53085647 11.2411207 11.2411207 +H 11.29265544 11.96163066 11.96163066 +H 12.95920844 9.97714919 9.97714919 +H 10.02115955 10.21113788 10.21113788 +""", +) + + +entry( + index = 82, + label = "COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94822,0.0730911,-7.97932e-05,5.14025e-08,-1.40029e-11,-50450.8,42.8218], Tmin=(298.15,'K'), Tmax=(851.936,'K')), NASAPolynomial(coeffs=[2.9695,0.0406073,-2.25921e-05,6.63554e-09,-8.64537e-13,-51629.4,10.5571], Tmin=(851.936,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.028,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.3554830994533 [kcal/mol] +Sf298: 77.48601871267986 [cal/(mol-K)] +O 11.92677235 11.29048819 11.29048819 +O 12.75776727 12.8728186 12.8728186 +C 12.87345839 11.54782151 11.54782151 +C 14.24868307 11.26485385 11.26485385 +C 10.56835099 11.24087172 11.24087172 +H 12.66526713 10.90792478 10.90792478 +H 14.31608449 10.22382417 10.22382417 +H 15.01804213 11.46062842 11.46062842 +H 14.42551284 11.90087706 11.90087706 +H 10.25704109 12.19312336 12.19312336 +H 10.43526574 10.44321466 10.44321466 +H 9.9609414 11.02274272 11.02274272 +H 13.03131244 13.48738784 13.48738784 +""", +) + + +entry( + index = 83, + label = "CC(O)=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.16914,0.0644188,-9.4887e-05,7.60701e-08,-2.43213e-11,-30120.9,34.8166], Tmin=(298.15,'K'), Tmax=(761.717,'K')), NASAPolynomial(coeffs=[5.87476,0.022178,-1.17051e-05,3.26814e-09,-4.27334e-13,-31346.3,-1.80115], Tmin=(761.717,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-250.637,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215486,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.84485009443106 [kcal/mol] +Sf298: 75.64410276485161 [cal/(mol-K)] +O 12.32756136 12.73378593 12.73378593 +O 14.11167602 10.00628791 10.00628791 +C 10.67189108 10.96652595 10.96652595 +C 12.0883192 11.43891907 11.43891907 +C 13.16074415 10.68351821 10.68351821 +H 10.01228071 11.76916496 11.76916496 +H 10.44463397 10.75984605 10.75984605 +H 10.43011 10.07568004 10.07568004 +H 12.37016997 13.36120419 13.36120419 +""", +) + + +entry( + index = 84, + label = "CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40672,0.0768756,-5.77834e-05,2.54414e-08,-5.03378e-12,-14829.8,49.8735], Tmin=(298.15,'K'), Tmax=(1054.06,'K')), NASAPolynomial(coeffs=[-0.39563,0.0578582,-3.07188e-05,8.32282e-09,-9.73388e-13,-15886.2,25.4343], Tmin=(1054.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.176,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422258,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.806459773315733 [kcal/mol] +Sf298: 78.75031521146809 [cal/(mol-K)] +C 13.34343461 11.23788155 11.23788155 +C 14.58204873 11.99957544 11.99957544 +C 12.01878283 11.76230396 11.76230396 +C 15.89722508 11.42447164 11.42447164 +C 10.79835287 11.04893908 11.04893908 +H 14.60610796 11.99287692 11.99287692 +H 14.49554861 13.05131608 13.05131608 +H 13.44707029 10.17506584 10.17506584 +H 13.30527766 11.28194331 11.28194331 +H 12.0217088 11.64757248 11.64757248 +H 11.94019219 12.83834721 12.83834721 +H 16.7540525 12.0126454 12.0126454 +H 15.90559511 11.41955111 11.41955111 +H 16.04519236 10.39350635 10.39350635 +H 10.74255604 11.19743265 11.19743265 +H 9.86808697 11.41877373 11.41877373 +H 10.8469241 9.97130826 9.97130826 +""", +) + + +entry( + index = 85, + label = "CC(N=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85454,0.0697148,-7.69974e-05,4.91728e-08,-1.31781e-11,-17430.1,41.61], Tmin=(298.15,'K'), Tmax=(865.277,'K')), NASAPolynomial(coeffs=[3.03411,0.0378682,-2.17866e-05,6.63236e-09,-8.8641e-13,-18622.2,9.37344], Tmin=(865.277,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.485,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.937944640933985 [kcal/mol] +Sf298: 74.34987108234372 [cal/(mol-K)] +O 11.2121709 13.11562182 13.11562182 +N 12.95763522 11.52600766 11.52600766 +C 11.83086393 12.08522202 12.08522202 +C 10.77879596 11.01607312 11.01607312 +C 14.07163925 11.43558322 11.43558322 +H 12.1770849 12.50599186 12.50599186 +H 9.91212717 11.46494506 11.46494506 +H 10.46927496 10.58041471 10.58041471 +H 11.178872 10.22914374 10.22914374 +H 14.92847216 11.01816241 11.01816241 +H 14.22849587 11.75539379 11.75539379 +H 11.90594047 13.70449819 13.70449819 +""", +) + + +entry( + index = 86, + label = "C=C(C)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7091,0.0789952,-8.06175e-05,4.77018e-08,-1.20198e-11,-18477.6,46.0826], Tmin=(298.15,'K'), Tmax=(900.807,'K')), NASAPolynomial(coeffs=[2.47679,0.0470865,-2.74839e-05,8.37872e-09,-1.10648e-12,-19772.2,12.1656], Tmin=(900.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-155.729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344678,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.77473520942874 [kcal/mol] +Sf298: 78.71832471101752 [cal/(mol-K)] +O 15.49291428 11.37008498 11.37008498 +C 13.1793994 10.79591626 10.79591626 +C 10.70430114 11.30785554 11.30785554 +C 12.11350991 11.83462232 11.83462232 +C 14.57780377 11.22752244 11.22752244 +C 12.39527368 13.13524081 13.13524081 +H 12.95412871 9.88501276 9.88501276 +H 13.15754796 10.52531673 10.52531673 +H 10.4355728 10.78142724 10.78142724 +H 9.98458798 12.11239361 12.11239361 +H 10.59602469 10.58617983 10.58617983 +H 14.72604458 11.4221118 11.4221118 +H 11.60807625 13.85594494 13.85594494 +H 13.39975247 13.53130277 13.53130277 +""", +) + + +entry( + index = 87, + label = "CC(ON)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81022,0.0749386,-9.13185e-05,6.2828e-08,-1.77294e-11,-33414.9,42.0952], Tmin=(298.15,'K'), Tmax=(839.037,'K')), NASAPolynomial(coeffs=[4.55502,0.0350574,-2.00183e-05,6.17414e-09,-8.48295e-13,-34818.6,3.20616], Tmin=(839.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.189,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00292888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.417557799633016 [kcal/mol] +Sf298: 77.86735494397338 [cal/(mol-K)] +O 12.76558248 10.72619371 10.72619371 +O 11.94676873 12.89709386 12.89709386 +N 14.08753952 11.06175162 11.06175162 +C 11.78749192 11.51096371 11.51096371 +C 10.43556767 11.07572502 11.07572502 +H 11.90558366 11.30608312 11.30608312 +H 9.65018078 11.62909724 11.62909724 +H 10.29152047 10.00864601 10.00864601 +H 10.37098846 11.27960356 11.27960356 +H 14.46218519 10.15281563 10.15281563 +H 14.6090813 11.32905829 11.32905829 +H 12.78607356 13.15506873 13.15506873 +""", +) + + +entry( + index = 88, + label = "CCCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9752,0.0738057,-8.11209e-05,5.24196e-08,-1.42964e-11,-24608.3,43.3688], Tmin=(298.15,'K'), Tmax=(851.693,'K')), NASAPolynomial(coeffs=[3.08102,0.0406613,-2.27386e-05,6.71402e-09,-8.78388e-13,-25810.1,10.4604], Tmin=(851.693,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-206.164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318807,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.97346173046627 [kcal/mol] +Sf298: 78.59034006663963 [cal/(mol-K)] +O 13.62690788 11.38460647 11.38460647 +O 15.07933295 11.5725339 11.5725339 +C 11.53653841 10.90283415 10.90283415 +C 13.01994326 11.17275277 11.17275277 +C 10.7514168 12.09388199 12.09388199 +H 11.11587797 10.60173492 10.60173492 +H 11.44141101 10.03975104 10.03975104 +H 13.49668177 10.31360664 10.31360664 +H 13.16448812 12.06111922 12.06111922 +H 10.82616366 12.95991521 12.95991521 +H 9.69366367 11.84277915 11.84277915 +H 11.12229341 12.39022476 12.39022476 +H 15.17842414 12.49229542 12.49229542 +""", +) + + +entry( + index = 89, + label = "CC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.88842,0.0649563,-8.41725e-05,6.12718e-08,-1.81876e-11,-35558.1,38.1964], Tmin=(298.15,'K'), Tmax=(805.037,'K')), NASAPolynomial(coeffs=[4.47858,0.02835,-1.59617e-05,4.78232e-09,-6.44183e-13,-36744.2,4.25288], Tmin=(805.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-296.458,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241212,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.89273070522604 [kcal/mol] +Sf298: 75.24555683262047 [cal/(mol-K)] +O 11.93529745 11.78762365 11.78762365 +O 12.44789562 10.05907602 10.05907602 +N 10.52720394 11.57974681 11.57974681 +C 14.2275898 11.36122676 11.36122676 +C 12.80469038 10.96198858 10.96198858 +H 14.30727985 11.92601434 11.92601434 +H 14.58328062 11.98816728 11.98816728 +H 14.84631392 10.46638159 10.46638159 +H 10.52820261 10.65691726 10.65691726 +H 10.09869206 11.45765468 11.45765468 +""", +) + + +entry( + index = 90, + label = "OCN=C", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6472,0.0529533,-6.23298e-05,4.24391e-08,-1.20281e-11,-12771.4,36.4546], Tmin=(298.15,'K'), Tmax=(829.74,'K')), NASAPolynomial(coeffs=[2.77176,0.0268288,-1.51005e-05,4.49084e-09,-5.94003e-13,-13670.6,11.3229], Tmin=(829.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-107.116,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.212201410431877 [kcal/mol] +Sf298: 69.02850415933061 [cal/(mol-K)] +O 9.93951283 11.6758996 11.6758996 +N 12.28205755 11.55454153 11.55454153 +C 11.08706754 10.84268519 10.84268519 +C 13.38832855 11.25772954 11.25772954 +H 11.22731899 10.40058982 10.40058982 +H 10.88584297 10.04245351 10.04245351 +H 14.29490711 11.76199773 11.76199773 +H 13.49306247 10.51132429 10.51132429 +H 10.12960843 12.46923521 12.46923521 +""", +) + + +entry( + index = 91, + label = "C=CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38564,0.0728809,-7.82344e-05,4.7084e-08,-1.18421e-11,-9878.86,44.4292], Tmin=(298.15,'K'), Tmax=(909.607,'K')), NASAPolynomial(coeffs=[2.97227,0.0405222,-2.48694e-05,7.96915e-09,-1.09091e-12,-11217.3,9.62919], Tmin=(909.607,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.1057,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293006,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.995747135638013 [kcal/mol] +Sf298: 75.67393784581972 [cal/(mol-K)] +O 9.87068027 10.7367977 10.7367977 +C 13.36350568 10.86809835 10.86809835 +C 12.00957377 10.97822095 10.97822095 +C 14.22875282 10.39608239 10.39608239 +C 11.08781826 10.61889129 10.61889129 +C 15.56637947 10.37450854 10.37450854 +H 11.52232853 11.35645373 11.35645373 +H 13.88446031 11.17448102 11.17448102 +H 13.78368718 10.0603137 10.0603137 +H 11.53068668 10.21601665 10.21601665 +H 16.04228367 10.70354779 10.70354779 +H 16.21373712 10.01901774 10.01901774 +""", +) + + +entry( + index = 92, + label = "CC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0778,0.0617977,-7.38566e-05,5.03141e-08,-1.42054e-11,-13286.7,38.8256], Tmin=(298.15,'K'), Tmax=(832.575,'K')), NASAPolynomial(coeffs=[3.39652,0.0306931,-1.78182e-05,5.44315e-09,-7.32079e-13,-14364.8,8.77698], Tmin=(832.575,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.544,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241307,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.884027148416404 [kcal/mol] +Sf298: 73.21514580244725 [cal/(mol-K)] +O 11.98222987 13.07435044 13.07435044 +N 14.35508854 11.62102247 11.62102247 +C 10.89518597 11.11538719 11.11538719 +C 12.0627089 11.90056031 11.90056031 +C 13.36635945 11.11884033 11.11884033 +H 11.13926696 10.7514098 10.7514098 +H 10.6966693 10.23097443 10.23097443 +H 10.00904797 11.74344965 11.74344965 +H 13.3712394 10.11897485 10.11897485 +H 15.14625032 10.97180172 10.97180172 +""", +) + + +entry( + index = 93, + label = "ONNN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,S} {7,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75236,0.0654523,-9.63745e-05,7.28138e-08,-2.16597e-11,8517.28,36.6862], Tmin=(298.15,'K'), Tmax=(813.268,'K')), NASAPolynomial(coeffs=[6.41427,0.0203693,-1.32273e-05,4.65849e-09,-7.0971e-13,7026.22,-5.64327], Tmin=(813.268,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.1666,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.64656626344576 [kcal/mol] +Sf298: 73.19061867640102 [cal/(mol-K)] +O 13.10189649 11.00350923 11.00350923 +O 10.34953708 9.91345412 9.91345412 +N 12.5306952 11.38971923 11.38971923 +N 11.25221526 11.91158608 11.91158608 +N 10.14071628 11.08456977 11.08456977 +H 13.11999072 12.17674819 12.17674819 +H 11.10870189 12.75765318 12.75765318 +H 13.03329691 10.03698464 10.03698464 +""", +) + + +entry( + index = 94, + label = "OCCNO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24555,0.0724908,-8.09947e-05,5.08339e-08,-1.32076e-11,-29208.4,43.9835], Tmin=(298.15,'K'), Tmax=(893.119,'K')), NASAPolynomial(coeffs=[3.52149,0.0377069,-2.25785e-05,7.23205e-09,-1.00347e-12,-30595.9,7.38946], Tmin=(893.119,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-244.693,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.394044315462125 [kcal/mol] +Sf298: 75.95995384852974 [cal/(mol-K)] +O 10.66223407 12.71315415 12.71315415 +O 13.60562384 12.55513891 12.55513891 +N 13.42961617 11.1443164 11.1443164 +C 12.2168909 11.0865698 11.0865698 +C 10.94284853 11.32631633 11.32631633 +H 12.20709995 10.06817241 10.06817241 +H 12.25275966 11.79222099 11.79222099 +H 10.08620232 10.94242486 10.94242486 +H 11.00694584 10.77500177 10.77500177 +H 14.22828142 11.00941147 11.00941147 +H 11.48960809 13.12281463 13.12281463 +H 13.84294457 12.44994753 12.44994753 +""", +) + + +entry( + index = 95, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13284,0.0424168,-3.90037e-05,1.97469e-08,-4.18002e-12,-32637.8,16.6092], Tmin=(298.15,'K'), Tmax=(1049.68,'K')), NASAPolynomial(coeffs=[2.18748,0.0259615,-1.55006e-05,4.82717e-09,-6.28377e-13,-33545.2,-4.44549], Tmin=(1049.68,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-273.088,'kJ/mol'), Cp0=(8.31494,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.988677404686975 [kcal/mol] +Sf298: 30.866304245063148 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01139695 1.66066324 12.60243476 +Pt 2.82607618 1.66633338 12.6475261 +Pt 5.62104526 1.66378532 12.64986712 +Pt 1.39213347 4.095754 12.60794496 +Pt 4.22581769 4.0826879 12.64277351 +Pt 7.05589727 4.10304596 12.59962366 +Pt 2.80659028 6.56277891 12.57668949 +Pt 5.64223913 6.55388337 12.5803754 +Pt 8.47880297 6.55378289 12.58793385 +Pt -0.04918037 0.03545319 14.91650701 +Pt 2.78777586 0.02379704 14.90533066 +Pt 5.62339109 0.03582871 14.94343665 +Pt 1.35899386 2.49419214 14.96283941 +Pt 4.21266825 2.49083139 15.17188183 +Pt 7.03006999 2.49414821 14.93980459 +Pt 2.78996705 4.96788376 14.90378281 +Pt 5.62215351 4.95400864 14.93005673 +Pt 8.44050294 4.95300846 14.93985187 +O 1.65732275 2.51480458 17.5215771 +C 2.94111711 1.9787607 17.93727773 +C 4.15017329 2.60002643 17.26064876 +H 2.87245115 0.90640033 17.74721388 +H 3.03779106 2.1261424 19.02415472 +H 4.22728919 3.66496461 17.50191651 +H 5.05746946 2.09958388 17.61330644 +H 1.65109972 3.47029051 17.69099145 + + The two lowest frequencies, 0.0 and 38.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 96, + label = "CCC(=O)N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.65592,0.0706181,-8.19347e-05,5.50711e-08,-1.54061e-11,-34120.1,41.7955], Tmin=(298.15,'K'), Tmax=(839.906,'K')), NASAPolynomial(coeffs=[3.6136,0.0359966,-2.0102e-05,5.99069e-09,-7.9678e-13,-35341.2,7.99273], Tmin=(839.906,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-285.041,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.0029296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.97252449313193 [kcal/mol] +Sf298: 77.16104903992564 [cal/(mol-K)] +O 11.83705913 11.37498068 11.37498068 +N 10.63160195 11.86178061 11.86178061 +C 12.91354568 10.98386232 10.98386232 +C 14.22679621 11.66294513 11.66294513 +C 11.76164359 11.42015784 11.42015784 +H 13.00873765 9.89941792 9.89941792 +H 12.68702028 11.17968466 11.17968466 +H 15.05826408 11.28364514 11.28364514 +H 14.16711898 12.7443663 12.7443663 +H 14.44047274 11.47662341 11.47662341 +H 10.56350745 11.92689631 11.92689631 +H 9.85119503 12.1607564 12.1607564 +""", +) + + +entry( + index = 97, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.00754903,0.0270749,-4.3415e-05,3.50248e-08,-1.11143e-11,-31453.2,-1.35031], Tmin=(298.15,'K'), Tmax=(757.072,'K')), NASAPolynomial(coeffs=[3.5263,0.00848343,-6.5793e-06,2.5877e-09,-4.02861e-13,-31986,-17.347], Tmin=(757.072,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-260.888,'kJ/mol'), Cp0=(0.000286268,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.74476414288809 [kcal/mol] +Sf298: 10.175181360142206 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00392429 1.63670895 12.63887288 +Pt 2.85683122 1.63438064 12.62330983 +Pt 5.67733416 1.6358609 12.63766457 +Pt 1.42899536 4.07611934 12.59512679 +Pt 4.26774439 4.07495134 12.63524312 +Pt 7.08430257 4.07343355 12.63750399 +Pt 2.84740133 6.53237806 12.59538743 +Pt 5.67534977 6.51634434 12.62324411 +Pt 8.50432054 6.53239316 12.59296015 +Pt 0.02844296 -0.01598098 14.94800247 +Pt 2.86587275 -0.01996448 14.94214884 +Pt 5.69060741 -0.04886326 14.92894375 +Pt 1.44368174 2.43543567 14.9481765 +Pt 4.22641091 2.42137407 15.08646952 +Pt 7.13724077 2.41775875 15.10660503 +Pt 2.82406386 4.9081741 14.93791219 +Pt 5.67877324 4.93683059 15.08647625 +Pt 8.55013173 4.90411969 14.92898684 +O 5.71046803 3.24126146 17.54110655 +C 5.69244417 3.2518412 16.1998148 +H 4.9229283 3.69389366 17.89659172 +""", +) + + +entry( + index = 98, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12479,0.0461516,-5.30755e-05,3.1817e-08,-7.68641e-12,1788.62,11.0627], Tmin=(298.15,'K'), Tmax=(959.338,'K')), NASAPolynomial(coeffs=[2.75586,0.0216361,-1.475e-05,5.18824e-09,-7.48223e-13,660.121,-17.065], Tmin=(959.338,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.3009,'kJ/mol'), Cp0=(1.29667e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.963205538130466 [kcal/mol] +Sf298: 9.781971515165585 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -6.388e-05 1.64565422 12.59689881 +Pt 2.87275962 1.62399382 12.55722037 +Pt 5.70645086 1.65442084 12.66114874 +Pt 1.42088737 4.09969095 12.5954727 +Pt 4.27543512 4.1040623 12.63354848 +Pt 7.08723688 4.09599202 12.66582773 +Pt 2.83767095 6.54816996 12.60128623 +Pt 5.67348749 6.52597574 12.63165866 +Pt 8.51403827 6.51048418 12.65950063 +Pt -0.00996116 0.0542294 14.92198667 +Pt 2.86043899 0.02891427 14.9321039 +Pt 5.68224457 0.0239213 14.96338464 +Pt 1.4923116 2.43174293 14.84931217 +Pt 4.25651632 2.46000564 14.94001852 +Pt 7.10711457 2.50197986 15.12055296 +Pt 2.80230069 4.92815048 14.92773949 +Pt 5.57247362 4.97817322 15.09784356 +Pt 8.49730241 4.89736138 15.10793992 +C 6.88520642 4.26549195 17.55430025 +C 7.87846167 3.67510796 16.69002361 +C 5.78528737 4.89798361 17.04880563 +H 7.03413418 4.19942621 18.63356062 +H 5.03218444 5.35110316 17.68891984 +H 8.70607741 3.1905006 17.20838074 +""", +) + + +entry( + index = 99, + label = "CCC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 C u0 p0 c0 {1,S} {3,D} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21799,0.0836,-9.94772e-05,6.69069e-08,-1.86591e-11,-73381,45.2504], Tmin=(298.15,'K'), Tmax=(839.393,'K')), NASAPolynomial(coeffs=[4.51782,0.0419705,-2.50841e-05,7.82144e-09,-1.06124e-12,-74847.5,4.63476], Tmin=(839.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-611.624,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318899,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -142.44361165878425 [kcal/mol] +Sf298: 83.99803682192876 [cal/(mol-K)] +O 13.76112723 11.98634017 11.98634017 +O 12.81031161 9.8672018 9.8672018 +O 15.5521818 10.49631554 10.49631554 +C 11.36938741 11.81160339 11.81160339 +C 10.73926586 11.83012411 11.83012411 +C 12.67833919 11.05880163 11.05880163 +C 15.10099053 11.60284154 11.60284154 +H 10.70846455 11.28432377 11.28432377 +H 11.52079608 12.82883689 12.82883689 +H 9.77231459 12.33341311 12.33341311 +H 10.58686894 10.81452186 10.81452186 +H 11.37579563 12.36457475 12.36457475 +H 15.6849994 12.53380537 12.53380537 +""", +) + + +entry( + index = 100, + label = "NNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69843,0.0777885,-7.58328e-05,4.42196e-08,-1.11221e-11,5664.18,45.4857], Tmin=(298.15,'K'), Tmax=(900.933,'K')), NASAPolynomial(coeffs=[1.97419,0.0481597,-2.64972e-05,7.70835e-09,-9.89414e-13,4462,13.9911], Tmin=(900.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.9685,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.17082599532764 [kcal/mol] +Sf298: 77.3030248331844 [cal/(mol-K)] +N 13.00790791 11.03913127 11.03913127 +N 14.33719895 11.29608999 11.29608999 +C 12.05531656 12.07785969 12.07785969 +C 10.6406987 11.58813024 11.58813024 +C 12.35938494 13.40957919 13.40957919 +H 12.13811758 12.23035547 12.23035547 +H 9.90544974 12.3241109 12.3241109 +H 10.42154753 10.64690389 10.64690389 +H 10.51718554 11.43030797 11.43030797 +H 12.24542422 13.31305822 13.31305822 +H 13.37978068 13.72682524 13.72682524 +H 11.67622503 14.18432082 14.18432082 +H 12.67459882 10.13700958 10.13700958 +H 14.99185568 10.84311377 10.84311377 +H 14.46502959 10.88343391 10.88343391 +""", +) + + +entry( + index = 101, + label = "CN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70735,0.0523027,-6.04521e-05,4.04196e-08,-1.12684e-11,-18680.5,36.5105], Tmin=(298.15,'K'), Tmax=(840.787,'K')), NASAPolynomial(coeffs=[2.61851,0.0269631,-1.52414e-05,4.56863e-09,-6.07614e-13,-19576,11.7403], Tmin=(840.787,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.32,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215418,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.02216370731461 [kcal/mol] +Sf298: 68.20647449893319 [cal/(mol-K)] +O 13.7953621 11.36864917 11.36864917 +N 11.83450542 10.40822499 10.40822499 +C 10.98669345 10.8337911 10.8337911 +C 13.06882543 10.69119243 10.69119243 +H 9.96306494 10.52362226 10.52362226 +H 11.29040949 10.37778592 10.37778592 +H 10.98456703 11.92438046 11.92438046 +H 13.72727508 10.39102282 10.39102282 +H 13.21548028 11.63324464 11.63324464 +""", +) + + +entry( + index = 102, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.96416,0.0118222,-1.68581e-05,1.2353e-08,-3.66692e-12,-13624.4,-9.65976], Tmin=(298.15,'K'), Tmax=(778.119,'K')), NASAPolynomial(coeffs=[3.20726,0.00543193,-4.53946e-06,1.7988e-09,-2.76e-13,-13817.9,-15.3451], Tmin=(778.119,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.832,'kJ/mol'), Cp0=(3.33733e-06,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.118776580886575 [kcal/mol] +Sf298: 8.756574253289749 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02575613 1.67020521 12.63764921 +Pt 2.89025966 1.66885036 12.63288692 +Pt 5.70548254 1.67147681 12.62884155 +Pt 1.45656015 4.10520758 12.58373792 +Pt 4.30104684 4.10537642 12.62900727 +Pt 7.11247711 4.10628172 12.6371751 +Pt 2.87491997 6.56350678 12.58519107 +Pt 5.70658096 6.54335837 12.6377793 +Pt 8.53048767 6.56436653 12.58436011 +Pt 0.08760466 0.05070712 14.94546103 +Pt 2.92438216 0.04505817 14.94697245 +Pt 5.74729844 0.01618297 14.91049027 +Pt 1.50004958 2.50995247 14.94640327 +Pt 4.26519937 2.46329224 15.06541976 +Pt 7.22128353 2.46116368 15.07176452 +Pt 2.88787706 4.9688823 14.90982643 +Pt 5.74248602 5.02471322 15.07235225 +Pt 8.60849969 4.96973265 14.91141231 +O 5.73574964 3.31153272 17.48227774 +N 5.74295386 3.31564109 16.26784705 +""", +) + + +entry( + index = 103, + label = "N=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {2,D} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.316317,0.042016,-7.57263e-05,7.01255e-08,-2.52759e-11,23837.5,25.3301], Tmin=(298.15,'K'), Tmax=(687.013,'K')), NASAPolynomial(coeffs=[5.29716,0.00933246,-4.36581e-06,8.78037e-10,-7.69896e-14,23066.2,0.355662], Tmin=(687.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(198.94,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0011203,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.81382330545152 [kcal/mol] +Sf298: 66.08485241513031 [cal/(mol-K)] +O 12.54379955 11.40775174 11.40775174 +N 10.70058947 9.79717793 9.79717793 +N 12.68145978 10.32946295 10.32946295 +N 10.1127061 10.75845586 10.75845586 +H 10.76319565 11.55395609 11.55395609 +""", +) + + +entry( + index = 104, + label = "OONN=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 N u0 p1 c0 {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69742,0.0667075,-0.000113765,9.55652e-08,-3.0998e-11,1429.65,32.1416], Tmin=(298.15,'K'), Tmax=(759.077,'K')), NASAPolynomial(coeffs=[8.4529,0.013221,-8.07385e-06,2.74281e-09,-4.27879e-13,-111.357,-14.0301], Tmin=(759.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.1799,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163722,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.073030275200859 [kcal/mol] +Sf298: 75.67388189284635 [cal/(mol-K)] +O 12.99724176 10.37921243 10.37921243 +O 13.74667717 10.02792855 10.02792855 +O 10.58568239 9.90245136 9.90245136 +N 12.11164037 11.32837193 11.32837193 +N 10.84621712 11.0699494 11.0699494 +H 12.4688661 12.25964416 12.25964416 +H 14.65486698 10.08181917 10.08181917 +""", +) + + +entry( + index = 105, + label = "CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25131,0.0570462,-5.21115e-05,3.00571e-08,-7.79241e-12,-25442.6,39.9642], Tmin=(298.15,'K'), Tmax=(860.356,'K')), NASAPolynomial(coeffs=[0.659699,0.0388607,-2.04019e-05,5.48308e-09,-6.50877e-13,-26115.5,21.6846], Tmin=(860.356,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.93,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.25466963552704 [kcal/mol] +Sf298: 72.28831718612776 [cal/(mol-K)] +O 11.82356877 12.19292367 12.19292367 +C 13.1120104 12.11314123 12.11314123 +C 13.96300726 10.93597076 10.93597076 +C 10.89895838 11.20590988 11.20590988 +H 13.60247668 13.055075 13.055075 +H 12.99263443 12.07995182 12.07995182 +H 13.54651705 9.97554568 9.97554568 +H 14.96807209 11.01417921 11.01417921 +H 14.05013914 10.94123861 10.94123861 +H 9.92818828 11.47531336 11.47531336 +H 10.83124321 11.19194742 11.19194742 +H 11.1640983 10.19962552 10.19962552 +""", +) + + +entry( + index = 106, + label = "OCCC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02368,0.0683058,-7.21078e-05,4.38486e-08,-1.12436e-11,-17350.9,43.7772], Tmin=(298.15,'K'), Tmax=(894.2,'K')), NASAPolynomial(coeffs=[2.56408,0.0388338,-2.2664e-05,6.98205e-09,-9.35422e-13,-18528.9,12.7324], Tmin=(894.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.028,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00292998,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.93832355656777 [kcal/mol] +Sf298: 76.25298580393311 [cal/(mol-K)] +O 12.93908512 12.7633254 12.7633254 +N 9.57880468 11.89291452 11.89291452 +C 11.98369783 11.31017163 11.31017163 +C 13.12162039 11.4910707 11.4910707 +C 10.62915936 11.21814116 11.21814116 +H 12.16625368 10.37287437 10.37287437 +H 11.99556732 12.12552293 12.12552293 +H 14.08421366 11.45506148 11.45506148 +H 13.10547871 10.67796092 10.67796092 +H 10.55190455 10.46213527 10.46213527 +H 13.64106403 12.88334904 12.88334904 +H 9.75675915 12.57669315 12.57669315 +""", +) + + +entry( + index = 107, + label = "CCOOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.92944,0.0710658,-7.42357e-05,4.62563e-08,-1.23457e-11,-22420,42.878], Tmin=(298.15,'K'), Tmax=(859.908,'K')), NASAPolynomial(coeffs=[2.34095,0.0418947,-2.33446e-05,6.79714e-09,-8.72492e-13,-23498.3,13.5741], Tmin=(859.908,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-188.013,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318861,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.74128504319738 [kcal/mol] +Sf298: 77.01757183846391 [cal/(mol-K)] +O 12.58732618 12.09734723 12.09734723 +O 11.85353854 10.79554607 10.79554607 +C 13.65262709 11.89510012 11.89510012 +C 14.74158049 10.95738701 10.95738701 +C 10.48876095 11.11399346 11.11399346 +H 13.23767311 11.55613263 11.55613263 +H 14.03619913 12.91298583 12.91298583 +H 15.1427542 11.30905462 11.30905462 +H 14.3531396 9.94790575 9.94790575 +H 15.55738196 10.9144601 10.9144601 +H 10.10542407 11.82678903 11.82678903 +H 9.96925731 10.15870418 10.15870418 +H 10.34346493 11.502725 11.502725 +""", +) + + +entry( + index = 108, + label = "NCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07815,0.0545146,-5.79697e-05,3.62772e-08,-9.61822e-12,9637.23,37.9965], Tmin=(298.15,'K'), Tmax=(870.25,'K')), NASAPolynomial(coeffs=[2.05085,0.0309396,-1.73344e-05,5.14768e-09,-6.75459e-13,8744.54,13.9649], Tmin=(870.25,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(78.8449,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241295,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.25543936492886 [kcal/mol] +Sf298: 68.42437923892945 [cal/(mol-K)] +N 14.23882059 10.39672904 10.39672904 +N 12.02924003 11.28965218 11.28965218 +C 12.9555506 10.86198678 10.86198678 +C 10.8574773 10.79952872 10.79952872 +H 12.51909853 10.06853341 10.06853341 +H 13.13386364 11.73550062 11.73550062 +H 14.10705475 9.59523064 9.59523064 +H 14.67769865 11.12169617 11.12169617 +H 10.15375023 11.08809656 11.08809656 +H 10.50093608 10.08418828 10.08418828 +""", +) + + +entry( + index = 109, + label = "CCC(=O)OC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37046,0.0777441,-8.07884e-05,4.96476e-08,-1.30574e-11,-55397,45.7914], Tmin=(298.15,'K'), Tmax=(869.043,'K')), NASAPolynomial(coeffs=[2.51166,0.0460737,-2.6135e-05,7.7298e-09,-1.00124e-12,-56593.5,13.5538], Tmin=(869.043,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-462.416,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -107.04752986540451 [kcal/mol] +Sf298: 81.24747092292372 [cal/(mol-K)] +O 14.06717977 11.19601197 11.19601197 +O 13.53793763 10.97475552 10.97475552 +C 11.83392154 10.58421434 10.58421434 +C 11.03248123 11.867013 11.867013 +C 15.40177324 11.61521196 11.61521196 +C 13.21633699 10.91546033 10.91546033 +H 11.91914755 9.98570646 9.98570646 +H 11.33126881 9.99294854 9.99294854 +H 10.93924541 12.47908909 12.47908909 +H 11.51566523 12.46245483 12.46245483 +H 10.02789308 11.61243494 11.61243494 +H 15.92696507 11.78264936 11.78264936 +H 15.35525708 12.53255546 12.53255546 +H 15.89048376 10.83635954 10.83635954 +""", +) + + +entry( + index = 110, + label = "NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.95245,0.043318,-5.74939e-05,4.25705e-08,-1.27106e-11,3345.93,31.527], Tmin=(298.15,'K'), Tmax=(807.452,'K')), NASAPolynomial(coeffs=[3.29306,0.0173338,-9.22574e-06,2.72031e-09,-3.72998e-13,2498.79,7.34202], Tmin=(807.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.2621,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163722,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.462121852436502 [kcal/mol] +Sf298: 61.82215039272108 [cal/(mol-K)] +N 12.31602138 10.93874207 10.93874207 +N 10.02804606 11.50680005 11.50680005 +C 11.2444722 11.78978896 11.78978896 +H 11.51168399 12.83534969 12.83534969 +H 13.24646672 11.3238764 11.3238764 +H 12.24129451 9.98132231 9.98132231 +H 9.89226936 10.49893442 10.49893442 +""", +) + + +entry( + index = 111, + label = "C=C=C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {7,S} {8,S} +2 C u0 p0 c0 {4,D} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55516,0.0765868,-0.000115513,9.27779e-08,-2.95098e-11,49415.6,34.2992], Tmin=(298.15,'K'), Tmax=(766.759,'K')), NASAPolynomial(coeffs=[7.46072,0.024338,-1.33028e-05,3.91291e-09,-5.36492e-13,47879.6,-11.362], Tmin=(766.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(410.66,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241237,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 101.75453132757619 [kcal/mol] +Sf298: 75.90385634407315 [cal/(mol-K)] +C 17.00368557 10.59579656 10.59579656 +C 10.53508012 10.4600099 10.4600099 +C 15.6833077 10.59267422 10.59267422 +C 11.85540194 10.49362125 10.49362125 +C 14.4139838 10.5772168 10.5772168 +C 13.12391221 10.54443885 10.54443885 +H 17.56948829 11.38156301 11.38156301 +H 17.56881673 9.81029845 9.81029845 +H 9.95400375 11.23277129 11.23277129 +H 9.9851874 9.66257224 9.66257224 +""", +) + + +entry( + index = 112, + label = "CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17251,0.0702671,-7.06788e-05,4.18612e-08,-1.06179e-11,-49223.8,44.0979], Tmin=(298.15,'K'), Tmax=(895.531,'K')), NASAPolynomial(coeffs=[2.05204,0.0424614,-2.40998e-05,7.18235e-09,-9.35801e-13,-50338.6,14.7556], Tmin=(895.531,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.122,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318782,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.17365135209765 [kcal/mol] +Sf298: 76.46057064000549 [cal/(mol-K)] +O 12.96038411 10.77568456 10.77568456 +O 15.07204547 11.72979385 11.72979385 +C 12.11434301 11.66664869 11.66664869 +C 10.71564632 11.61516572 11.61516572 +C 14.23658025 10.57621311 10.57621311 +H 12.52003492 12.68343454 12.68343454 +H 12.11038545 11.34761815 11.34761815 +H 10.06188303 12.30186509 12.30186509 +H 10.29792645 10.60951693 10.60951693 +H 10.72741801 11.91490706 11.91490706 +H 14.67505413 9.75002151 9.75002151 +H 14.1623125 10.32374505 10.32374505 +H 15.27779181 11.91933233 11.91933233 +""", +) + + +entry( + index = 113, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 114, + label = "N=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.744748,0.0424758,-7.36321e-05,6.46157e-08,-2.20139e-11,10488.9,26.4001], Tmin=(298.15,'K'), Tmax=(724.808,'K')), NASAPolynomial(coeffs=[5.28653,0.0091932,-4.75811e-06,1.2708e-09,-1.66542e-13,9614.54,-0.7566], Tmin=(724.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.6528,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112024,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.092341654579897 [kcal/mol] +Sf298: 63.733972970981554 [cal/(mol-K)] +O 14.34410675 10.25552612 10.25552612 +N 10.80306782 10.77610758 10.77610758 +C 11.87431588 10.15130986 10.15130986 +C 13.21107086 10.53883405 10.53883405 +H 9.99149561 10.15417426 10.15417426 +""", +) + + +entry( + index = 115, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.13463,0.0396617,-4.60822e-05,2.9333e-08,-7.74942e-12,-31531.8,5.02519], Tmin=(298.15,'K'), Tmax=(854.134,'K')), NASAPolynomial(coeffs=[2.5598,0.0223601,-1.56975e-05,5.61697e-09,-8.07801e-13,-32162.9,-12.2158], Tmin=(854.134,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.446,'kJ/mol'), Cp0=(2.58128,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.53271186563118 [kcal/mol] +Sf298: 17.04550611222023 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01291848 1.6229855 12.62969655 +Pt 2.84882138 1.62420785 12.63324073 +Pt 5.66519101 1.62402063 12.64196535 +Pt 1.41735499 4.06497508 12.59413816 +Pt 4.25553966 4.06544083 12.63494813 +Pt 7.07615639 4.06448928 12.63358029 +Pt 2.83518677 6.52305276 12.59603514 +Pt 5.66478963 6.5091081 12.62653216 +Pt 8.49204397 6.52378121 12.59797964 +Pt -0.00229774 -0.0340927 14.94982072 +Pt 2.83983229 -0.03295184 14.95460304 +Pt 5.66527903 -0.0673243 14.93855503 +Pt 1.416696 2.41274394 14.94542395 +Pt 4.22180816 2.41019945 15.09852727 +Pt 7.10735344 2.41214444 15.09787952 +Pt 2.80136629 4.8860509 14.93228176 +Pt 5.67097637 4.91818392 15.07915051 +Pt 8.53219652 4.88692551 14.93679162 +O 6.79126937 3.9168106 18.2921618 +C 5.64146142 3.29592704 17.72347473 +C 5.65970638 3.25908216 16.20583841 +H 5.62712863 2.27055312 18.10537741 +H 4.7120493 3.79399233 18.03809915 +H 6.81236374 4.84382162 18.00804598 +""", +) + + +entry( + index = 116, + label = "CC(N=O)C", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40809,0.0687705,-7.83524e-05,5.29634e-08,-1.51013e-11,-2909.87,40.7321], Tmin=(298.15,'K'), Tmax=(821.11,'K')), NASAPolynomial(coeffs=[3.11944,0.0369706,-2.02581e-05,5.79424e-09,-7.39314e-13,-3981.79,10.5274], Tmin=(821.11,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.3809,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293016,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.9127852181261153 [kcal/mol] +Sf298: 77.0399681739347 [cal/(mol-K)] +O 11.49449448 14.19605405 14.19605405 +N 11.53331231 13.13478645 13.13478645 +C 11.79531426 11.93679495 11.93679495 +C 13.12150409 11.33090661 11.33090661 +C 10.61628153 10.97784086 10.97784086 +H 11.87008483 12.28513005 12.28513005 +H 13.33336 10.42887563 10.42887563 +H 13.94716114 12.03067297 12.03067297 +H 13.07023097 11.06035221 11.06035221 +H 9.68649383 11.42391203 11.42391203 +H 10.80098086 10.06336893 10.06336893 +H 10.49562143 10.71418691 10.71418691 +""", +) + + +entry( + index = 117, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 118, + label = "CCC(=O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,D} {3,S} {8,S} +8 C u0 p0 c0 {2,D} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.80061,0.105669,-0.000114297,7.20849e-08,-1.9255e-11,-51237.8,52.1065], Tmin=(298.15,'K'), Tmax=(862.27,'K')), NASAPolynomial(coeffs=[4.08264,0.0598169,-3.45246e-05,1.04021e-08,-1.36932e-12,-52942.1,5.89117], Tmin=(862.27,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-428.353,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00448141,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.67055208654965 [kcal/mol] +Sf298: 91.5550423608116 [cal/(mol-K)] +O 12.9747753 10.87558453 10.87558453 +O 14.71827107 12.53463958 12.53463958 +C 11.98581748 12.11363656 12.11363656 +C 15.69743354 11.06819063 11.06819063 +C 10.5997094 11.82797735 11.82797735 +C 17.07579653 11.40556231 11.40556231 +C 13.12365743 11.52182968 11.52182968 +C 14.5650151 11.7824675 11.7824675 +H 12.08473156 11.7444245 11.7444245 +H 12.17404629 13.19013268 13.19013268 +H 15.61913391 11.29985695 11.29985695 +H 15.48472394 9.99302167 9.99302167 +H 10.49886756 12.22569308 12.22569308 +H 10.40376127 10.75582955 10.75582955 +H 9.83460655 12.28858155 12.28858155 +H 17.28414792 12.4727922 12.4727922 +H 17.14202698 11.14901365 11.14901365 +H 17.85006687 10.8556747 10.8556747 +""", +) + + +entry( + index = 119, + label = "CCC(=O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5046,0.0810082,-8.76333e-05,5.51404e-08,-1.46584e-11,-50666.2,46.7871], Tmin=(298.15,'K'), Tmax=(867.339,'K')), NASAPolynomial(coeffs=[3.19474,0.0454977,-2.62157e-05,7.92913e-09,-1.04931e-12,-52001.7,10.7387], Tmin=(867.339,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.106,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00344717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.5377705345022 [kcal/mol] +Sf298: 83.12652521117478 [cal/(mol-K)] +O 15.76078346 11.74100858 11.74100858 +O 13.36749723 12.89186006 12.89186006 +C 12.02749258 10.9090375 10.9090375 +C 14.63455354 10.90850084 10.90850084 +C 10.78003441 11.78815094 11.78815094 +C 13.32506579 11.68235648 11.68235648 +H 12.09942177 10.25633431 10.25633431 +H 11.9852432 10.22804763 10.22804763 +H 14.64427147 10.0960335 10.0960335 +H 14.6585736 10.43334183 10.43334183 +H 10.71643634 12.43594344 12.43594344 +H 10.79895948 12.4288435 12.4288435 +H 9.88201781 11.16988525 11.16988525 +H 15.40563832 12.64280412 12.64280412 +""", +) + + +entry( + index = 120, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.204135,0.0257899,-2.41083e-05,1.40407e-08,-3.63488e-12,-4115.85,8.37201], Tmin=(298.15,'K'), Tmax=(837.836,'K')), NASAPolynomial(coeffs=[1.37373,0.0182569,-1.06219e-05,3.30973e-09,-4.32931e-13,-4380.25,1.03889], Tmin=(837.836,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6211,'kJ/mol'), Cp0=(8.31479,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.395325003708333 [kcal/mol] +Sf298: 27.702959335573667 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0178186 1.64464592 12.58726273 +Pt 2.84428461 1.64734943 12.58312849 +Pt 5.68138811 1.64501441 12.60016966 +Pt 1.4305829 4.09312796 12.58232201 +Pt 4.28141935 4.10779885 12.6525874 +Pt 7.08293689 4.10788336 12.65040094 +Pt 2.84801194 6.55266531 12.6004945 +Pt 5.68215829 6.53255401 12.65418455 +Pt 8.51337599 6.55159291 12.60702009 +Pt 0.02812003 0.04812625 14.94614401 +Pt 2.88644787 0.04872337 14.94274255 +Pt 5.70590328 0.02939384 14.95890743 +Pt 1.45941863 2.48019129 14.94131876 +Pt 4.27912475 2.44778408 14.93319089 +Pt 7.13224441 2.45660443 14.94160674 +Pt 2.83965192 4.93995096 14.92874365 +Pt 5.7021042 4.92971541 15.07878506 +Pt 8.56053597 4.93233619 14.94329242 +N 5.76504402 4.94141203 17.22668875 +N 4.64480598 4.47385198 18.02515252 +H 5.95284257 5.90189259 17.51274082 +H 6.57617401 4.38781128 17.50090579 +H 3.83713127 5.01737892 17.71332947 +H 4.45880089 3.52018849 17.7077652 + + The two lowest frequencies, 21.5 and 70.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 121, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0560099,0.0309771,-1.94266e-05,5.69842e-09,-4.91731e-13,-27559.1,8.14448], Tmin=(298.15,'K'), Tmax=(989.641,'K')), NASAPolynomial(coeffs=[0.889021,0.028635,-1.74298e-05,5.39964e-09,-6.80575e-13,-27774.2,3.88082], Tmin=(989.641,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-229.361,'kJ/mol'), Cp0=(8.37135,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.317913254007465 [kcal/mol] +Sf298: 33.54698974722087 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02565176 1.68772205 12.68623321 +Pt 2.85956487 1.65000208 12.57197068 +Pt 5.7280166 1.67199965 12.58615464 +Pt 1.48773741 4.11388487 12.58275491 +Pt 4.31206651 4.12389265 12.58418721 +Pt 7.14013228 4.12197877 12.58925161 +Pt 2.90069679 6.57752022 12.59525752 +Pt 5.72107047 6.53431333 12.68503864 +Pt 8.5534535 6.58513854 12.58165114 +Pt 0.15677738 0.09237257 14.9783017 +Pt 3.00264972 0.0992341 14.96945764 +Pt 5.82661863 0.09226297 14.91796627 +Pt 1.59247467 2.54626188 14.96962211 +Pt 4.31509409 2.48835953 14.83419482 +Pt 7.30582976 2.53533516 14.98460862 +Pt 2.99551322 4.99819634 14.92098015 +Pt 5.8369907 5.05994622 14.98207052 +Pt 8.70615348 5.02517924 14.87261289 +O 6.22899597 3.60192985 16.55935533 +C 6.81958204 3.96525767 17.83346157 +C 5.76932816 4.62905038 18.71236767 +H 7.17380913 3.02959617 18.28252398 +H 7.68347067 4.62256984 17.67467912 +H 5.42047058 5.56361504 18.26562346 +H 4.91232089 3.96762663 18.86020502 +H 6.20541582 4.85604179 19.69014083 + + The two lowest frequencies, 0.0 and 30.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 122, + label = "CC(=C)NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09885,0.0782836,-9.44482e-05,6.33841e-08,-1.74635e-11,5687.99,43.541], Tmin=(298.15,'K'), Tmax=(852.933,'K')), NASAPolynomial(coeffs=[4.60586,0.0374577,-2.26441e-05,7.25609e-09,-1.01068e-12,4203.21,2.93125], Tmin=(852.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(45.7603,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292998,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.359737556492474 [kcal/mol] +Sf298: 79.18821684472162 [cal/(mol-K)] +O 15.28285944 11.03878618 11.03878618 +N 13.17353839 11.15829433 11.15829433 +N 14.38086919 11.76687692 11.76687692 +C 10.80983427 10.84653196 10.84653196 +C 11.98800843 11.7816774 11.7816774 +C 11.93266284 13.06593449 13.06593449 +H 9.91948564 11.36798658 11.36798658 +H 10.98821419 9.99330523 9.99330523 +H 10.60773677 10.45297767 10.45297767 +H 13.15984371 10.18757429 10.18757429 +H 10.99662419 13.4747728 13.4747728 +H 12.79853747 13.71013188 13.71013188 +""", +) + + +entry( + index = 123, + label = "[O-]N=[NH+]C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1202,0.0507149,-6.67462e-05,4.97122e-08,-1.5103e-11,799.445,34.2416], Tmin=(298.15,'K'), Tmax=(789.312,'K')), NASAPolynomial(coeffs=[3.5665,0.0218969,-1.19817e-05,3.45795e-09,-4.53026e-13,-98.2863,8.15188], Tmin=(789.312,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.12973,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189607,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.8186146674889723 [kcal/mol] +Sf298: 68.99726277927205 [cal/(mol-K)] +O 13.36374004 12.74093615 12.74093615 +N 12.08796304 11.06161023 11.06161023 +N 13.3203786 11.52568224 11.52568224 +C 10.8871027 11.8881653 11.8881653 +H 10.71670535 12.35043407 12.35043407 +H 10.99257353 12.68525237 12.68525237 +H 10.04709355 11.24818938 11.24818938 +H 12.06116138 10.06936705 10.06936705 +""", +) + + +entry( + index = 124, + label = "CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6216,0.0603672,-5.76379e-05,3.32582e-08,-8.35788e-12,-29702.9,41.1274], Tmin=(298.15,'K'), Tmax=(896.315,'K')), NASAPolynomial(coeffs=[1.28249,0.0384818,-2.10126e-05,6.01709e-09,-7.59842e-13,-30582,18.0048], Tmin=(896.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.594,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.731782677272484 [kcal/mol] +Sf298: 71.94071104632076 [cal/(mol-K)] +O 13.55548059 12.08739347 12.08739347 +C 11.75076318 10.75150482 10.75150482 +C 13.07287789 11.42849771 11.42849771 +C 10.6277742 11.73216206 11.73216206 +H 11.91909555 10.06312922 10.06312922 +H 11.46269136 10.13929603 10.13929603 +H 12.93161978 12.16156377 12.16156377 +H 13.80328939 10.68217567 10.68217567 +H 10.89611149 12.33992283 12.33992283 +H 9.70435464 11.19847513 11.19847513 +H 10.42184853 12.40646852 12.40646852 +H 14.36840882 12.55737126 12.55737126 +""", +) + + +entry( + index = 125, + label = "CNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.47331,0.0446952,-4.03002e-05,2.38323e-08,-6.42431e-12,-876.239,35.0965], Tmin=(298.15,'K'), Tmax=(833.008,'K')), NASAPolynomial(coeffs=[0.411758,0.0308424,-1.5357e-05,3.87124e-09,-4.34051e-13,-1356.93,21.7047], Tmin=(833.008,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.30679,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.1187196483756262 [kcal/mol] +Sf298: 65.0475385797947 [cal/(mol-K)] +N 11.91928242 10.70686143 10.70686143 +C 10.89360156 11.48954769 11.48954769 +C 13.24320614 10.84382561 10.84382561 +H 9.93613592 11.36406985 11.36406985 +H 10.78226415 11.11417556 11.11417556 +H 11.11779922 12.56886859 12.56886859 +H 13.59141221 11.88774908 11.88774908 +H 13.2236043 10.41550003 10.41550003 +H 13.97108685 10.28445361 10.28445361 +H 11.96239556 10.99020621 10.99020621 +""", +) + + +entry( + index = 126, + label = "[O-]N=[NH+]CO", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {8,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.16559,0.0630403,-8.14359e-05,5.66483e-08,-1.59045e-11,-19649.7,38.8488], Tmin=(298.15,'K'), Tmax=(845.557,'K')), NASAPolynomial(coeffs=[4.55201,0.0265316,-1.66709e-05,5.58575e-09,-8.07255e-13,-20954.9,2.91054], Tmin=(845.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.479,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215421,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.580692487374975 [kcal/mol] +Sf298: 72.43887985639083 [cal/(mol-K)] +O 10.19420482 12.56403978 12.56403978 +O 12.9520244 12.86586179 12.86586179 +N 12.05607568 11.08596007 11.08596007 +N 13.16317161 11.82147583 11.82147583 +C 10.71352467 11.49606291 11.49606291 +H 10.76364689 11.75415404 11.75415404 +H 10.0544427 10.64345196 10.64345196 +H 12.2149104 10.29751848 10.29751848 +H 10.67728708 13.36384575 13.36384575 +""", +) + + +entry( + index = 127, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.845,0.0370574,-2.64076e-05,8.48074e-09,-5.3914e-13,-16461.2,14.9504], Tmin=(298.15,'K'), Tmax=(880.806,'K')), NASAPolynomial(coeffs=[0.294403,0.0299568,-1.87687e-05,6.06972e-09,-8.11525e-13,-16939.6,4.32468], Tmin=(880.806,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-138.477,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.964876152801494 [kcal/mol] +Sf298: 28.583088264119038 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0085513 1.64497759 12.62885707 +Pt 2.8676198 1.64297409 12.63207725 +Pt 5.68624302 1.64335128 12.63695345 +Pt 1.4354915 4.08441822 12.59404556 +Pt 4.27535028 4.08387649 12.63316014 +Pt 7.09339477 4.08746558 12.63941467 +Pt 2.85601252 6.54348137 12.59473007 +Pt 5.68611061 6.52375415 12.6317145 +Pt 8.51316179 6.54295122 12.59733003 +Pt 0.04780104 0.00982453 14.94799016 +Pt 2.87907371 -0.00259286 14.95294759 +Pt 5.7115042 -0.03188453 14.94208267 +Pt 1.4573456 2.45943133 14.94820443 +Pt 4.25921832 2.43195903 15.0925168 +Pt 7.13542193 2.45173546 15.09339426 +Pt 2.845923 4.92799191 14.92741933 +Pt 5.69224787 4.93346995 15.1024373 +Pt 8.56877806 4.92754346 14.93831429 +C 5.74972047 3.25158567 17.73508416 +C 4.41021832 3.4692664 18.46380868 +C 5.6828634 3.26788657 16.22880974 +H 6.17594305 2.28548528 18.03582686 +H 6.4719665 4.020155 18.03726533 +H 4.58704689 3.47745064 19.5417997 +H 3.70722594 2.66540181 18.23616862 +H 3.95246517 4.41893717 18.17921523 + + The two lowest frequencies, 0.0 and 62.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 128, + label = "C=C=CC=C=C", + molecule = """ +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.1919,0.0800037,-9.81474e-05,6.63671e-08,-1.83186e-11,36864.4,43.0334], Tmin=(298.15,'K'), Tmax=(854.159,'K')), NASAPolynomial(coeffs=[5.01061,0.0369085,-2.24668e-05,7.2984e-09,-1.02994e-12,35292.3,0.0873948], Tmin=(854.159,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(304.943,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 76.35641732130138 [kcal/mol] +Sf298: 77.86730165871687 [cal/(mol-K)] +C 12.30352802 13.03546034 13.03546034 +C 13.77329257 12.99555732 12.99555732 +C 10.66616038 11.00791774 11.00791774 +C 15.26819398 10.8476634 10.8476634 +C 11.49014589 12.00925883 12.00925883 +C 14.52648452 11.91855855 11.91855855 +H 11.8602061 14.02298919 14.02298919 +H 14.26742679 13.96382758 13.96382758 +H 10.31704177 10.6895578 10.6895578 +H 10.29086739 10.45769717 10.45769717 +H 15.57730624 10.41182942 10.41182942 +H 15.60714483 10.35179431 10.35179431 +""", +) + + +entry( + index = 129, + label = "O=NNC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.25096,0.0678241,-0.000104548,8.29647e-08,-2.59317e-11,-2550.87,35.6249], Tmin=(298.15,'K'), Tmax=(777.762,'K')), NASAPolynomial(coeffs=[7.01337,0.020179,-1.26615e-05,4.20489e-09,-6.16065e-13,-3992,-6.74192], Tmin=(777.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-21.3716,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00189599,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.9494446535359322 [kcal/mol] +Sf298: 77.60260389343254 [cal/(mol-K)] +O 9.75851076 13.39467375 13.39467375 +O 14.39105292 12.18042414 12.18042414 +N 11.04393172 11.65384373 11.65384373 +N 10.87812767 12.9507151 12.9507151 +C 12.3130012 11.03614418 11.03614418 +C 13.40599603 11.65582007 11.65582007 +H 10.24482945 11.20292919 11.20292919 +H 12.42640233 10.07757465 10.07757465 +""", +) + + +entry( + index = 130, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63591,0.0638355,-6.86468e-05,4.24959e-08,-1.10946e-11,-15019.7,41.2761], Tmin=(298.15,'K'), Tmax=(879.749,'K')), NASAPolynomial(coeffs=[2.48894,0.0359885,-2.11687e-05,6.51882e-09,-8.71334e-13,-16097.4,12.5117], Tmin=(879.749,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.413,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.41491640946757 [kcal/mol] +Sf298: 73.30782832542701 [cal/(mol-K)] +O 14.49658332 12.4292498 12.4292498 +C 12.91114788 10.89266537 10.89266537 +C 11.81635915 11.90994661 11.90994661 +C 14.25132452 11.3337687 11.3337687 +C 10.64656363 11.70817923 11.70817923 +H 12.63596069 9.95078321 9.95078321 +H 13.11429804 10.61952156 10.61952156 +H 12.02733376 12.87381781 12.87381781 +H 15.03806571 10.54690108 10.54690108 +H 10.40107881 10.76209584 10.76209584 +H 9.88948226 12.48126274 12.48126274 +""", +) + + +entry( + index = 131, + label = "C=C(O)C=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.99117,0.0856543,-9.55536e-05,5.9944e-08,-1.5592e-11,-17649.6,46.691], Tmin=(298.15,'K'), Tmax=(891.121,'K')), NASAPolynomial(coeffs=[4.09459,0.044875,-2.6918e-05,8.60158e-09,-1.18958e-12,-19269,3.90387], Tmin=(891.121,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-148.899,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344667,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.925983231094246 [kcal/mol] +Sf298: 79.55992438663131 [cal/(mol-K)] +O 11.67191223 11.12781148 11.12781148 +C 15.72926895 11.02925445 11.02925445 +C 14.30251759 11.08233635 11.08233635 +C 11.88899228 11.59505257 11.59505257 +C 13.28457879 11.53872593 11.53872593 +C 10.90079716 12.06398875 12.06398875 +H 15.8486134 11.37573454 11.37573454 +H 16.12340851 10.00934488 10.00934488 +H 16.36543949 11.64553231 11.64553231 +H 14.09631729 10.72388825 10.72388825 +H 13.47579994 11.90008815 11.90008815 +H 11.12395629 12.4221984 12.4221984 +H 9.87057418 12.10252276 12.10252276 +H 10.730895 11.20883132 11.20883132 +""", +) + + +entry( + index = 132, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84463,0.0524591,-4.76783e-05,2.37987e-08,-4.98745e-12,-11609.9,15.4955], Tmin=(298.15,'K'), Tmax=(1050.73,'K')), NASAPolynomial(coeffs=[1.25316,0.0330511,-1.997e-05,6.21713e-09,-8.03988e-13,-12681.1,-9.35025], Tmin=(1050.73,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-98.6322,'kJ/mol'), Cp0=(0.00371446,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.46644000927711 [kcal/mol] +Sf298: 14.522963232290664 [cal/(mol-K)] +45 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02848745 1.62136491 12.63397434 +Pt 2.82115023 1.60876651 12.57185932 +Pt 5.6778575 1.61985967 12.64066716 +Pt 1.41400609 4.06335791 12.57740546 +Pt 4.26152754 4.07164455 12.63935439 +Pt 7.05260815 4.05217609 12.65946766 +Pt 2.82861733 6.51548097 12.59983514 +Pt 5.65493291 6.49247711 12.63136474 +Pt 8.48868394 6.51884651 12.57897581 +Pt -0.02251331 -0.04968321 14.9331526 +Pt 2.81210698 -0.04544141 14.91636681 +Pt 5.64263838 -0.05624646 14.92612351 +Pt 1.40050754 2.39458163 14.91133626 +Pt 4.21356096 2.39112247 14.89400302 +Pt 7.06027468 2.41040257 15.15695868 +Pt 2.80708674 4.85169344 14.92405129 +Pt 5.64114981 4.86654606 15.15146576 +Pt 8.48491964 4.85671192 14.88210437 +C 6.88482401 3.96264995 17.75959572 +C 5.68640968 4.74592765 17.24594115 +C 6.98491889 2.53138219 17.25121722 +H 6.79368609 3.91193108 18.86231283 +H 7.81526552 4.50849807 17.56332222 +H 4.74229827 4.26576648 17.51876544 +H 5.68577751 5.7781537 17.60316948 +H 6.10653179 1.94255763 17.53137483 +H 7.88764602 2.03082648 17.6088282 +""", +) + + +entry( + index = 133, + label = "[O-]N=[NH+]N=C", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.51066,0.0598721,-8.37213e-05,6.23087e-08,-1.85562e-11,22240.4,35.9201], Tmin=(298.15,'K'), Tmax=(806.609,'K')), NASAPolynomial(coeffs=[5.06419,0.0223047,-1.3853e-05,4.55678e-09,-6.54951e-13,21018.5,1.00452], Tmin=(806.609,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.315,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.751487781549834 [kcal/mol] +Sf298: 72.04457195603229 [cal/(mol-K)] +O 14.52828825 10.4983508 10.4983508 +N 12.83624642 10.97857101 10.97857101 +N 11.89240439 10.44677458 10.44677458 +N 14.19445811 11.00660234 11.00660234 +C 10.67542312 10.51784001 10.51784001 +H 12.60505345 11.42277546 11.42277546 +H 10.36436664 10.97086443 10.97086443 +H 9.91640737 10.09709853 10.09709853 +""", +) + + +entry( + index = 134, + label = "CCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02575,0.0662481,-6.15538e-05,3.43048e-08,-8.38929e-12,-26617.2,43.7513], Tmin=(298.15,'K'), Tmax=(908.201,'K')), NASAPolynomial(coeffs=[1.07596,0.0437766,-2.44362e-05,7.05606e-09,-8.87869e-13,-27543.8,19.6303], Tmin=(908.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.149,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318836,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.3848403511187 [kcal/mol] +Sf298: 75.73475721177599 [cal/(mol-K)] +O 14.60569772 12.1633514 12.1633514 +C 11.76752003 10.89559959 10.89559959 +C 12.98921134 11.00222268 11.00222268 +C 10.80956691 12.08691471 12.08691471 +C 13.88697699 12.1632769 12.1632769 +H 12.13620187 10.79174688 10.79174688 +H 11.23179918 9.97271114 9.97271114 +H 13.5825659 10.08705176 10.08705176 +H 12.65949982 11.11344526 11.11344526 +H 11.30047201 13.02179255 13.02179255 +H 10.42630613 12.20623887 12.20623887 +H 9.95482041 11.95037488 11.95037488 +H 13.8535663 13.05639239 13.05639239 +""", +) + + +entry( + index = 135, + label = "[O-]N=[NH+]OC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.66593,0.0635371,-8.68122e-05,6.4606e-08,-1.93725e-11,-767.129,37.5055], Tmin=(298.15,'K'), Tmax=(800.596,'K')), NASAPolynomial(coeffs=[5.02831,0.0250954,-1.47891e-05,4.63282e-09,-6.45255e-13,-1999.15,2.09629], Tmin=(800.596,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.02458,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.0021547,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.21632667943569 [kcal/mol] +Sf298: 75.37196057429269 [cal/(mol-K)] +O 11.79272563 12.10567111 12.10567111 +O 13.68516977 10.37714098 10.37714098 +N 12.23641389 11.95900066 11.95900066 +N 13.32127984 11.20482036 11.20482036 +C 10.83383733 11.07114041 11.07114041 +H 9.9773263 11.10429921 11.10429921 +H 11.30427817 10.08886276 10.08886276 +H 10.52342471 11.32419629 11.32419629 +H 12.21014109 12.84294604 12.84294604 +""", +) + + +entry( + index = 136, + label = "C#CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53829,0.0432857,-6.14967e-05,4.95861e-08,-1.60581e-11,19021.3,28.9801], Tmin=(298.15,'K'), Tmax=(754.53,'K')), NASAPolynomial(coeffs=[3.60426,0.0160245,-7.30364e-06,1.70551e-09,-1.94335e-13,18245.2,5.61852], Tmin=(754.53,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(157.945,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.80883819101521 [kcal/mol] +Sf298: 61.18733135000181 [cal/(mol-K)] +C 10.49636261 10.77256414 10.77256414 +C 11.93586454 10.55864044 10.55864044 +C 13.12537267 10.35937536 10.35937536 +H 10.07675636 10.71621771 10.71621771 +H 10.00057766 10.01679109 10.01679109 +H 10.25046832 11.75422075 11.75422075 +H 14.17454497 10.19884565 10.19884565 +""", +) + + +entry( + index = 137, + label = "OON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42939,0.0513707,-8.43886e-05,7.00518e-08,-2.26269e-11,6364.06,30.0461], Tmin=(298.15,'K'), Tmax=(760.258,'K')), NASAPolynomial(coeffs=[6.01833,0.0121865,-7.07956e-06,2.26161e-09,-3.35616e-13,5231.59,-3.84369], Tmin=(760.258,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.0298,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137931,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.106995844160089 [kcal/mol] +Sf298: 67.63949360909547 [cal/(mol-K)] +O 12.34637407 10.28403117 10.28403117 +O 12.73427396 11.3751436 11.3751436 +N 10.80393118 9.90565711 9.90565711 +N 10.27315786 10.57963519 10.57963519 +H 13.26934264 10.91319799 10.91319799 +H 10.91038182 11.30251441 11.30251441 +""", +) + + +entry( + index = 138, + label = "COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.46236,0.0454214,-6.53795e-05,5.31432e-08,-1.74146e-11,-5603.21,31.0495], Tmin=(298.15,'K'), Tmax=(743.093,'K')), NASAPolynomial(coeffs=[3.77309,0.0172391,-8.49011e-06,2.10409e-09,-2.4321e-13,-6381.28,7.34611], Tmin=(743.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-46.6834,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.947053877418305 [kcal/mol] +Sf298: 67.13839855845045 [cal/(mol-K)] +O 12.03396438 9.91293358 9.91293358 +N 14.25074729 10.98190171 10.98190171 +C 10.86845266 10.81618921 10.81618921 +C 13.1881291 10.49847823 10.49847823 +H 10.83608692 11.38128983 11.38128983 +H 10.94194251 11.47851269 11.47851269 +H 10.01217989 10.15469052 10.15469052 +""", +) + + +entry( + index = 139, + label = "COCOOCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {6,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.95515,0.0937507,-0.000108509,7.14002e-08,-1.95389e-11,-59698.8,48.7385], Tmin=(298.15,'K'), Tmax=(852.588,'K')), NASAPolynomial(coeffs=[4.73097,0.0483043,-2.85483e-05,8.87186e-09,-1.20283e-12,-61350.4,3.55391], Tmin=(852.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-498.251,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00370558,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -114.93672721612164 [kcal/mol] +Sf298: 87.87329106507863 [cal/(mol-K)] +O 11.69931244 11.64335153 11.64335153 +O 13.72501403 10.88293105 10.88293105 +O 14.96068352 11.36455837 11.36455837 +O 17.22307218 11.39408818 11.39408818 +C 12.9309169 12.07590869 12.07590869 +C 16.03957689 11.00649987 11.00649987 +C 10.84516696 11.0736752 11.0736752 +H 13.39469019 12.67651995 12.67651995 +H 12.8552689 12.64039124 12.64039124 +H 15.96752162 11.57767612 11.57767612 +H 15.98667026 9.92955123 9.92955123 +H 11.28732531 10.17165668 10.17165668 +H 10.65732967 11.80310578 11.80310578 +H 9.91080507 10.82763592 10.82763592 +H 17.36803421 10.81581166 10.81581166 +""", +) + + +entry( + index = 140, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.667301,0.0330246,-1.53509e-05,-1.34172e-09,2.4676e-12,-45144.4,5.14844], Tmin=(298.15,'K'), Tmax=(863.676,'K')), NASAPolynomial(coeffs=[0.784009,0.0348438,-2.26087e-05,7.42396e-09,-9.85407e-13,-45252.6,4.09299], Tmin=(863.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-375.32,'kJ/mol'), Cp0=(8.316,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.67426712993134 [kcal/mol] +Sf298: 35.97413287036432 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06745525 1.70816966 12.69187412 +Pt 2.90075836 1.67280365 12.56434859 +Pt 5.77102423 1.6916978 12.59131732 +Pt 1.5337348 4.13790838 12.58040109 +Pt 4.35174207 4.14538323 12.58871171 +Pt 7.1867008 4.14104237 12.59577808 +Pt 2.94779372 6.59892423 12.61005171 +Pt 5.7698917 6.54723552 12.68631466 +Pt 8.60322169 6.61256589 12.57909465 +Pt 0.26139029 0.1365731 14.98517489 +Pt 3.09892098 0.15682563 14.95578741 +Pt 5.92656384 0.14891451 14.94022231 +Pt 1.69547109 2.59714966 14.96118392 +Pt 4.42601188 2.55424796 14.84496545 +Pt 7.410446 2.58341654 14.99926545 +Pt 3.09623742 5.04765777 14.94676114 +Pt 5.94831852 5.09080728 15.00609211 +Pt 8.81086256 5.08608147 14.86061687 +O 6.45198422 4.93462163 18.56243924 +O 6.47662512 3.65558391 16.62567464 +C 7.23248003 4.09019729 17.78073358 +C 5.49270566 4.27028626 19.40985408 +H 7.5267556 3.17433069 18.31862339 +H 8.1171803 4.66512354 17.48813151 +H 4.91278152 5.06773103 19.88177272 +H 6.01440592 3.68724962 20.18570306 +H 4.82281721 3.61781407 18.83696088 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 141, + label = "NNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4893,0.0526445,-6.91598e-05,4.98084e-08,-1.44679e-11,33362.8,35.1698], Tmin=(298.15,'K'), Tmax=(824.355,'K')), NASAPolynomial(coeffs=[3.93486,0.0214734,-1.24421e-05,3.94113e-09,-5.58162e-13,32303.6,5.41758], Tmin=(824.355,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(276.613,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.43904324754477 [kcal/mol] +Sf298: 67.59692671870293 [cal/(mol-K)] +N 11.84943935 10.75634974 10.75634974 +N 10.97460552 11.79347366 11.79347366 +N 13.16799209 10.95218321 10.95218321 +N 13.49470972 12.17057053 12.17057053 +H 11.68191221 9.86856711 9.86856711 +H 11.54442074 12.48053823 12.48053823 +H 10.66292505 12.27498038 12.27498038 +H 14.49711012 12.15324262 12.15324262 +""", +) + + +entry( + index = 142, + label = "C=NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92813,0.04617,-6.14577e-05,4.54984e-08,-1.36973e-11,34754.5,32.6988], Tmin=(298.15,'K'), Tmax=(794.776,'K')), NASAPolynomial(coeffs=[3.35572,0.0195799,-1.12787e-05,3.41216e-09,-4.6025e-13,33914.5,8.42045], Tmin=(794.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(288.498,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163688,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.08452317070216 [kcal/mol] +Sf298: 65.81279013154175 [cal/(mol-K)] +N 11.8869976 11.37839773 11.37839773 +N 12.38324999 10.01525484 10.01525484 +N 13.61613405 9.93367202 9.93367202 +C 10.6110798 11.39589424 11.39589424 +H 10.02212994 10.50582991 10.50582991 +H 10.10285352 12.33806993 12.33806993 +H 14.03243824 10.86039793 10.86039793 +""", +) + + +entry( + index = 143, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87512,0.0774702,-9.47597e-05,6.50791e-08,-1.83626e-11,-11297.7,42.138], Tmin=(298.15,'K'), Tmax=(836.634,'K')), NASAPolynomial(coeffs=[4.66585,0.0366315,-2.15333e-05,6.72376e-09,-9.23498e-13,-12726.7,2.45699], Tmin=(836.634,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.2868,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.333240217626102 [kcal/mol] +Sf298: 78.45008067863441 [cal/(mol-K)] +O 14.72872317 13.90309792 13.90309792 +C 11.14635172 13.40785113 13.40785113 +C 11.74594057 12.0245707 12.0245707 +C 13.20433305 11.93663802 11.93663802 +C 10.98795289 10.91500609 10.91500609 +C 14.00889631 12.98173281 12.98173281 +H 11.52358178 13.98766976 13.98766976 +H 11.40241882 13.96280706 13.96280706 +H 10.05994799 13.36268054 13.36268054 +H 13.69499845 10.96978936 10.96978936 +H 9.91089444 10.98418795 10.98418795 +H 11.41854867 9.9216855 9.9216855 +""", +) + + +entry( + index = 144, + label = "CC=CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66101,0.0800897,-8.37987e-05,5.08126e-08,-1.3067e-11,23561.3,46.1381], Tmin=(298.15,'K'), Tmax=(888.485,'K')), NASAPolynomial(coeffs=[2.79818,0.0465077,-2.71027e-05,8.27091e-09,-1.09662e-12,22235.9,11.0338], Tmin=(888.485,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(193.882,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.84575210976682 [kcal/mol] +Sf298: 79.79075483433688 [cal/(mol-K)] +N 11.24442247 10.85240802 10.85240802 +N 12.45669257 10.52048174 10.52048174 +C 16.00255021 11.82217871 11.82217871 +C 10.86627639 12.28773439 12.28773439 +C 14.76551869 10.99023995 10.99023995 +C 13.50912411 11.46881799 11.46881799 +H 15.77958591 12.88886007 12.88886007 +H 16.59734338 11.63478856 11.63478856 +H 16.64106847 11.55940765 11.55940765 +H 9.78728934 12.31844559 12.31844559 +H 11.12714486 12.84644331 12.84644331 +H 11.34372674 12.76769453 12.76769453 +H 14.88250658 9.90992621 9.90992621 +H 13.31741788 12.53859442 12.53859442 +""", +) + + +entry( + index = 145, + label = "CNNO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03697,0.0612471,-7.56295e-05,5.2927e-08,-1.51613e-11,4019.67,37.6679], Tmin=(298.15,'K'), Tmax=(830.21,'K')), NASAPolynomial(coeffs=[3.85787,0.0280253,-1.56015e-05,4.72099e-09,-6.44222e-13,2874.91,5.68769], Tmin=(830.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(32.3792,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241242,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.461104200975905 [kcal/mol] +Sf298: 70.9364038260276 [cal/(mol-K)] +O 14.02555835 10.90800166 10.90800166 +N 11.85755523 11.83961946 11.83961946 +N 13.20397018 11.7664919 11.7664919 +C 11.0974316 10.59524653 10.59524653 +H 11.15079841 10.00508576 10.00508576 +H 11.43991786 9.98413942 9.98413942 +H 10.05308549 10.86110831 10.86110831 +H 11.76830611 12.46406892 12.46406892 +H 13.26103674 11.25245759 11.25245759 +H 13.72501365 9.98974946 9.98974946 +""", +) + + +entry( + index = 146, + label = "C=CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3038,0.0567765,-6.13671e-05,3.8105e-08,-9.91447e-12,-16858.8,38.9699], Tmin=(298.15,'K'), Tmax=(887.603,'K')), NASAPolynomial(coeffs=[2.37938,0.031163,-1.80779e-05,5.58825e-09,-7.55113e-13,-17867.6,12.23], Tmin=(887.603,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.597,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.384317644083005 [kcal/mol] +Sf298: 68.87464042624033 [cal/(mol-K)] +O 10.97541073 10.88952041 10.88952041 +C 11.06627274 10.84467207 10.84467207 +C 12.49134297 10.70725631 10.70725631 +C 13.55564988 10.70229279 10.70229279 +H 10.48717625 9.99635533 9.99635533 +H 10.63631745 11.757581 11.757581 +H 12.61301132 10.60504256 10.60504256 +H 14.55538911 10.59466055 10.59466055 +H 13.45669095 10.80087885 10.80087885 +H 10.04943061 11.02229331 11.02229331 +""", +) + + +entry( + index = 147, + label = "NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.30471,0.0475695,-7.94901e-05,6.76165e-08,-2.2245e-11,-3302.63,28.6702], Tmin=(298.15,'K'), Tmax=(752.286,'K')), NASAPolynomial(coeffs=[5.76598,0.00997524,-4.53307e-06,1.19323e-09,-1.72083e-13,-4366.51,-3.42945], Tmin=(752.286,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.3333,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137895,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.287600223693165 [kcal/mol] +Sf298: 64.45692101655439 [cal/(mol-K)] +O 11.72741549 10.12519498 10.12519498 +O 13.11665884 10.6909134 10.6909134 +N 10.86252144 10.92090481 10.92090481 +H 10.3393216 10.27028724 10.27028724 +H 10.23753406 11.38727764 11.38727764 +H 13.40180589 10.24704021 10.24704021 +""", +) + + +entry( + index = 148, + label = "NCC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94284,0.0721604,-8.31693e-05,5.45735e-08,-1.48253e-11,18467,42.0147], Tmin=(298.15,'K'), Tmax=(862.203,'K')), NASAPolynomial(coeffs=[3.75534,0.0364448,-2.10308e-05,6.52503e-09,-8.92796e-13,17139.6,6.01714], Tmin=(862.203,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(151.977,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.47202123518675 [kcal/mol] +Sf298: 75.14630855555137 [cal/(mol-K)] +N 9.71378098 11.93246273 11.93246273 +C 10.86087816 11.03010754 11.03010754 +C 12.02938598 11.24528555 11.24528555 +C 14.481891 11.74293094 11.74293094 +C 13.25507578 11.50566059 11.50566059 +H 10.48926082 10.00693823 10.00693823 +H 11.21139673 11.12633558 11.12633558 +H 11.80503997 11.1694894 11.1694894 +H 10.02180332 12.90027242 12.90027242 +H 9.29409036 11.7933863 11.7933863 +H 15.18326223 10.9351059 10.9351059 +H 14.84547426 12.75463732 12.75463732 +""", +) + + +entry( + index = 149, + label = "C=COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0687,0.0552641,-5.95124e-05,3.76547e-08,-1.00791e-11,-15883.9,37.9438], Tmin=(298.15,'K'), Tmax=(863.722,'K')), NASAPolynomial(coeffs=[2.16184,0.0310406,-1.74435e-05,5.18328e-09,-6.80288e-13,-16787.4,13.4759], Tmin=(863.722,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.319,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.410639008891778 [kcal/mol] +Sf298: 68.7567393440491 [cal/(mol-K)] +O 11.82909874 12.2808381 12.2808381 +C 10.86870609 11.34542498 11.34542498 +C 13.07032877 11.79629762 11.79629762 +C 13.52636239 10.54540337 10.54540337 +H 10.67932369 10.55099297 10.55099297 +H 9.95915365 11.91706498 11.91706498 +H 11.21252631 10.903473 10.903473 +H 13.69404289 12.60220838 12.60220838 +H 12.93574841 9.72150677 9.72150677 +H 14.55143778 10.34106674 10.34106674 +""", +) + + +entry( + index = 150, + label = "CC=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21984,0.0619802,-7.26051e-05,4.82228e-08,-1.32981e-11,7108.95,39.3357], Tmin=(298.15,'K'), Tmax=(847.452,'K')), NASAPolynomial(coeffs=[3.23114,0.0315313,-1.87102e-05,5.82517e-09,-7.90703e-13,6015.58,9.28124], Tmin=(847.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.9112,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.592861526470884 [kcal/mol] +Sf298: 72.80609404799816 [cal/(mol-K)] +O 14.78835075 12.97523365 12.97523365 +N 13.559098 12.80493868 12.80493868 +C 10.70221396 12.05771515 12.05771515 +C 11.85613393 11.13402706 11.13402706 +C 13.16821731 11.4595002 11.4595002 +H 11.01204145 13.08702131 13.08702131 +H 10.04477227 12.00676563 12.00676563 +H 10.09698936 11.72718833 11.72718833 +H 11.61178355 10.08593889 10.08593889 +H 13.9603551 10.72818075 10.72818075 +""", +) + + +entry( + index = 151, + label = "CN=NN=C", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,S} {5,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92631,0.0625193,-7.67543e-05,5.38489e-08,-1.56245e-11,32288.5,38.4577], Tmin=(298.15,'K'), Tmax=(814.522,'K')), NASAPolynomial(coeffs=[3.651,0.0302223,-1.7283e-05,5.17787e-09,-6.87484e-13,31216.9,8.07471], Tmin=(814.522,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(267.545,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 66.79840045489233 [kcal/mol] +Sf298: 74.42721597516784 [cal/(mol-K)] +N 13.9392292 10.61251365 10.61251365 +N 11.85176287 9.90905631 9.90905631 +N 12.95794972 10.07604787 10.07604787 +C 15.11137725 10.67691599 10.67691599 +C 10.99523699 10.85077934 10.85077934 +H 14.90452511 10.30942287 10.30942287 +H 15.44378931 11.71682698 11.71682698 +H 15.91022913 10.09193957 10.09193957 +H 11.12661397 11.80650167 11.80650167 +H 10.0938723 10.6807062 10.6807062 +""", +) + + +entry( + index = 152, + label = "N=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.4779,0.0570237,-7.75576e-05,5.69917e-08,-1.6855e-11,-5875.28,35.8944], Tmin=(298.15,'K'), Tmax=(810.006,'K')), NASAPolynomial(coeffs=[4.50985,0.0225168,-1.36568e-05,4.39923e-09,-6.22935e-13,-7007.31,3.65495], Tmin=(810.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.5029,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189548,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.263235309818294 [kcal/mol] +Sf298: 71.13501484062878 [cal/(mol-K)] +O 9.9733585 12.93195524 12.93195524 +N 13.51219402 12.05632865 12.05632865 +C 12.86143408 10.96087044 10.96087044 +C 11.40535659 10.90575931 10.90575931 +C 10.64813037 11.98940107 11.98940107 +H 13.33351617 9.97971606 9.97971606 +H 10.8839013 9.97055129 9.97055129 +H 14.51673401 11.88240733 11.88240733 +""", +) + + +entry( + index = 153, + label = "O=NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {3,S} {6,S} {8,S} +5 N u0 p1 c0 {1,D} {3,S} +6 N u0 p1 c0 {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.65395,0.0710281,-0.000108475,8.38266e-08,-2.5438e-11,19114.5,38.1245], Tmin=(298.15,'K'), Tmax=(798.479,'K')), NASAPolynomial(coeffs=[7.37648,0.0207815,-1.40854e-05,5.02039e-09,-7.64716e-13,17512.7,-8.0094], Tmin=(798.479,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(158.511,'kJ/mol'), Cp0=(0.000347287,'J/(mol*K)'), CpInf=(0.00189596,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.08322068236736 [kcal/mol] +Sf298: 79.5754739643779 [cal/(mol-K)] +O 10.29889142 12.36195203 12.36195203 +O 13.16768734 11.34985478 11.34985478 +N 11.16254699 12.13930123 12.13930123 +N 12.31067392 11.58656039 11.58656039 +N 10.12122901 12.53842642 12.53842642 +N 13.34291819 11.16961756 11.16961756 +H 11.12601395 12.23816678 12.23816678 +H 12.33876957 11.47139658 11.47139658 +""", +) + + +entry( + index = 154, + label = "O=C(O[Pt])O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.93728,0.0327895,-4.51835e-05,3.11218e-08,-8.57815e-12,-66178.1,-4.72109], Tmin=(298.15,'K'), Tmax=(839.726,'K')), NASAPolynomial(coeffs=[4.84095,0.014195,-1.19688e-05,4.75295e-09,-7.27879e-13,-66833.7,-22.8723], Tmin=(839.726,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-549.101,'kJ/mol'), Cp0=(0.0148773,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.73936530211094 [kcal/mol] +Sf298: 17.17213190552266 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.04706819 1.69259659 12.65714492 +Pt 2.90465584 1.6754829 12.60895951 +Pt 5.73050294 1.6864677 12.6075004 +Pt 1.5008534 4.12482595 12.57630977 +Pt 4.3264954 4.11879297 12.60482435 +Pt 7.1568227 4.13057051 12.5876501 +Pt 2.91686679 6.58765229 12.57805746 +Pt 5.73739676 6.54711758 12.65935554 +Pt 8.57072134 6.59185391 12.57712115 +Pt 0.20363784 0.117525 14.96726328 +Pt 3.03589786 0.10877985 14.94507052 +Pt 5.87667686 0.0970573 14.90195602 +Pt 1.61303329 2.5721277 14.94402242 +Pt 4.38974418 2.53116901 14.93664913 +Pt 7.33496778 2.55443543 14.96526378 +Pt 3.0227532 5.03844403 14.89776065 +Pt 5.88077176 5.07433393 14.9631153 +Pt 8.73994681 5.04412473 14.87146301 +O 6.51223617 3.78652518 16.67325193 +O 4.5226695 2.63298207 16.9877007 +O 5.71824661 3.36883036 18.71642257 +C 5.55501476 3.24970614 17.51476145 +""", +) + + +entry( + index = 155, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.21501,0.0336329,-3.50579e-05,2.19604e-08,-6.02492e-12,-6502,4.07785], Tmin=(298.15,'K'), Tmax=(800.229,'K')), NASAPolynomial(coeffs=[0.995968,0.0225815,-1.43432e-05,4.7036e-09,-6.33873e-13,-6855.87,-6.09617], Tmin=(800.229,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.2814,'kJ/mol'), Cp0=(9.35236e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.20685181075356 [kcal/mol] +Sf298: 11.53298476303675 [cal/(mol-K)] +42 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0520947 1.60459887 12.56469598 +Pt 2.88837181 1.6249428 12.66374808 +Pt 5.669947 1.62746337 12.62194308 +Pt 1.42785879 4.06368312 12.57952256 +Pt 4.28143756 4.06664606 12.63675281 +Pt 7.08810508 4.08382179 12.62190327 +Pt 2.85719298 6.53935935 12.57957309 +Pt 5.69946236 6.49393667 12.66378571 +Pt 8.51668721 6.52529399 12.6105934 +Pt 0.05651078 -0.03073929 14.94698855 +Pt 2.88200298 -0.02935774 14.97530656 +Pt 5.69972643 -0.01683847 14.94151231 +Pt 1.4705556 2.4183081 14.94691953 +Pt 4.29344879 2.46408488 15.15054836 +Pt 7.19300353 2.38569947 14.84935286 +Pt 2.80834976 4.91706551 14.85917158 +Pt 5.67523323 4.85761837 15.15045242 +Pt 8.52697991 4.88007952 14.94145159 +C 4.2197796 4.10214057 17.79118658 +C 5.10481154 3.59123361 16.68134409 +H 3.32167795 4.61986012 17.44885422 +H 3.91223712 3.25858047 18.42188264 +H 4.79608881 4.79113352 18.42132887 +H 5.98131584 3.08537868 17.10140199 +""", +) + + +entry( + index = 156, + label = "CNC(O)C", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41946,0.0756689,-7.74986e-05,4.69607e-08,-1.21434e-11,-26811.3,44.4145], Tmin=(298.15,'K'), Tmax=(884.918,'K')), NASAPolynomial(coeffs=[2.43978,0.0446664,-2.49515e-05,7.37683e-09,-9.61355e-13,-28025.4,12.1607], Tmin=(884.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-224.844,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344682,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.40596159575367 [kcal/mol] +Sf298: 76.9743529635761 [cal/(mol-K)] +O 13.58729169 12.97981769 12.97981769 +N 11.73477953 11.55658461 11.55658461 +C 13.00304208 11.99755978 11.99755978 +C 14.05763575 10.91083931 10.91083931 +C 10.82819853 10.8833176 10.8833176 +H 12.75472024 12.44923736 12.44923736 +H 13.67981147 10.11793484 10.11793484 +H 14.96025558 11.3251856 11.3251856 +H 14.32488663 10.48192064 10.48192064 +H 9.92870034 10.58100717 10.58100717 +H 11.25028096 9.99024853 9.99024853 +H 10.53164487 11.58424468 11.58424468 +H 11.91834694 10.96352334 10.96352334 +H 12.85851025 13.54784902 13.54784902 +""", +) + + +entry( + index = 157, + label = "CCCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.47217,0.091415,-6.79977e-05,2.89722e-08,-5.41713e-12,-16964.6,56.2512], Tmin=(298.15,'K'), Tmax=(949.316,'K')), NASAPolynomial(coeffs=[-0.938237,0.0704104,-3.84634e-05,1.07981e-08,-1.30691e-12,-18119.6,29.2921], Tmin=(949.316,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.507,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00499855,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.56240960252777 [kcal/mol] +Sf298: 87.13102329742335 [cal/(mol-K)] +C 14.53631464 11.48247057 11.48247057 +C 13.10217921 11.31314526 11.31314526 +C 15.60496173 11.22756163 11.22756163 +C 12.03478464 11.64598078 11.64598078 +C 17.03165957 11.34864739 11.34864739 +C 10.60386785 11.47002194 11.47002194 +H 15.46423788 11.9334208 11.9334208 +H 15.46065967 10.22706005 10.22706005 +H 14.70192512 10.80157946 10.80157946 +H 14.66221593 12.49783811 12.49783811 +H 12.95158314 11.9535978 11.9535978 +H 12.95951769 10.28078518 10.28078518 +H 12.17635305 12.67934362 12.67934362 +H 12.18606699 11.01237263 11.01237263 +H 17.77373849 11.1794687 11.1794687 +H 17.21186396 10.6180016 10.6180016 +H 17.21029365 12.34253181 12.34253181 +H 10.41597121 12.11565709 12.11565709 +H 9.86886581 11.71834621 11.71834621 +H 10.42318112 10.43766326 10.43766326 +""", +) + + +entry( + index = 158, + label = "CNN=NC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54287,0.0682389,-7.60535e-05,5.00672e-08,-1.39225e-11,23565.9,41.0286], Tmin=(298.15,'K'), Tmax=(837.503,'K')), NASAPolynomial(coeffs=[2.92161,0.0373637,-2.07545e-05,6.04808e-09,-7.82475e-13,22483.1,10.9876], Tmin=(837.503,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(194.616,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293016,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.603402066095015 [kcal/mol] +Sf298: 75.94517422145785 [cal/(mol-K)] +N 13.65079954 11.3162001 11.3162001 +N 11.82490224 9.93799276 9.93799276 +N 13.07926491 10.07188724 10.07188724 +C 15.06564351 11.35781391 11.35781391 +C 10.97778304 11.14456595 11.14456595 +H 15.22947959 11.38419768 11.38419768 +H 15.52213046 12.23933614 12.23933614 +H 15.53876401 10.46469346 10.46469346 +H 11.15457173 11.77254595 11.77254595 +H 9.9420821 10.81303269 10.81303269 +H 11.13688761 11.75759793 11.75759793 +H 13.08907781 12.11098562 12.11098562 +""", +) + + +entry( + index = 159, + label = "CN=NOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28969,0.0670741,-9.97063e-05,7.94415e-08,-2.51534e-11,7018.48,34.7487], Tmin=(298.15,'K'), Tmax=(768.644,'K')), NASAPolynomial(coeffs=[6.31707,0.0222839,-1.22969e-05,3.62728e-09,-4.94487e-13,5695.4,-4.5091], Tmin=(768.644,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(58.1289,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215388,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.04953983773924 [kcal/mol] +Sf298: 75.34740140012016 [cal/(mol-K)] +O 14.12283031 9.9892956 9.9892956 +O 15.29050042 10.75666826 10.75666826 +N 11.96854411 10.21708266 10.21708266 +N 12.97119108 10.88255732 10.88255732 +C 10.72658637 10.99214583 10.99214583 +H 10.20261277 10.94746415 10.94746415 +H 10.9071385 12.02872592 12.02872592 +H 10.10909222 10.48620044 10.48620044 +H 15.57315878 11.11583735 11.11583735 +""", +) + + +entry( + index = 160, + label = "OC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69972,0.0569689,-7.5109e-05,5.32611e-08,-1.52406e-11,-40970.6,36.5725], Tmin=(298.15,'K'), Tmax=(831.353,'K')), NASAPolynomial(coeffs=[4.24116,0.0235724,-1.48505e-05,4.93812e-09,-7.08803e-13,-42124.6,4.36897], Tmin=(831.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.5,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.11121843184584 [kcal/mol] +Sf298: 70.095672912464 [cal/(mol-K)] +O 14.12662158 12.00618442 12.00618442 +O 13.36689007 9.9277402 9.9277402 +N 12.01857887 11.80213852 11.80213852 +C 13.18392598 11.12029766 11.12029766 +C 10.99012519 11.80955769 11.80955769 +H 10.95000686 11.34166295 11.34166295 +H 10.09065099 12.30555352 12.30555352 +H 14.93397293 11.49049241 11.49049241 +""", +) + + +entry( + index = 161, + label = "CC(NN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30226,0.0773948,-8.85877e-05,5.77712e-08,-1.55876e-11,-14967.4,43.4501], Tmin=(298.15,'K'), Tmax=(868.054,'K')), NASAPolynomial(coeffs=[4.00477,0.0391157,-2.24408e-05,6.96989e-09,-9.56734e-13,-16409.6,4.54903], Tmin=(868.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.193,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.803194328312642 [kcal/mol] +Sf298: 76.60441959194304 [cal/(mol-K)] +O 12.17285705 12.16588236 12.16588236 +N 13.17402815 11.243616 11.243616 +N 14.51366558 11.4692344 11.4692344 +C 12.16129593 11.10257208 11.10257208 +C 10.78638963 10.9531397 10.9531397 +H 12.41269414 10.21697645 10.21697645 +H 10.77160787 10.09571874 10.09571874 +H 10.02755418 10.81663947 10.81663947 +H 10.53168217 11.84646439 11.84646439 +H 12.9467798 12.01184417 12.01184417 +H 14.48299502 11.96531722 11.96531722 +H 14.92851319 10.55730479 10.55730479 +H 11.78640817 12.95811193 12.95811193 +""", +) + + +entry( + index = 162, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0455599,0.0269465,-3.51399e-05,2.38892e-08,-6.5641e-12,-57467.9,6.98374], Tmin=(298.15,'K'), Tmax=(842.004,'K')), NASAPolynomial(coeffs=[3.07643,0.0125483,-9.49037e-06,3.58118e-09,-5.34495e-13,-57978.3,-7.11726], Tmin=(842.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-477.963,'kJ/mol'), Cp0=(8.31467,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.32451966290985 [kcal/mol] +Sf298: 27.643751851295214 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00523258 1.62716428 12.5847091 +Pt 2.8281214 1.63352954 12.58307332 +Pt 5.65471413 1.6328922 12.59566757 +Pt 1.4129628 4.08462703 12.58270763 +Pt 4.26188521 4.09498861 12.65204817 +Pt 7.0513326 4.09240957 12.63878953 +Pt 2.8271081 6.5345624 12.59961709 +Pt 5.6537456 6.51040367 12.64989541 +Pt 8.4873008 6.53533974 12.59113055 +Pt -0.02415299 0.00082539 14.94282097 +Pt 2.81473175 0.01315494 14.91582235 +Pt 5.64273185 -0.01078094 14.92644287 +Pt 1.39412017 2.44400559 14.9205644 +Pt 4.22060419 2.43650888 14.93759092 +Pt 7.06709891 2.4225365 14.91910399 +Pt 2.80629931 4.89184084 14.93173804 +Pt 5.65178298 4.90047479 15.17755457 +Pt 8.49174983 4.89132751 14.9092852 +O 4.63519906 4.85060996 17.82529931 +O 6.89879927 4.94866905 17.74956505 +C 5.83137191 4.90351628 17.17464922 +H 4.83104246 4.85328753 18.78294573 + + The two lowest frequencies, 0.0 and 24.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 163, + label = "C=CCCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.25125,0.0883407,-7.23796e-05,3.4123e-08,-7.02427e-12,-4899.06,53.8357], Tmin=(298.15,'K'), Tmax=(1043.92,'K')), NASAPolynomial(coeffs=[0.660557,0.0618667,-3.43538e-05,9.84826e-09,-1.21313e-12,-6342.68,20.1905], Tmin=(1043.92,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.0644,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448149,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.784178646944684 [kcal/mol] +Sf298: 82.70872565556496 [cal/(mol-K)] +C 13.04430274 11.6507399 11.6507399 +C 11.63948042 11.05038069 11.05038069 +C 13.92883737 11.39063163 11.39063163 +C 10.76618021 11.27901494 11.27901494 +C 15.32152131 11.93512784 11.93512784 +C 15.86218717 12.88550816 12.88550816 +H 11.14374466 11.47333234 11.47333234 +H 11.72890132 9.97345302 9.97345302 +H 12.96985128 12.73353808 12.73353808 +H 13.53617543 11.24330426 11.24330426 +H 13.98205502 10.30669327 10.30669327 +H 13.45456278 11.82666513 11.82666513 +H 10.61200272 12.346118 12.346118 +H 11.23050617 10.85233756 10.85233756 +H 9.78361098 10.81621236 10.81621236 +H 15.91511144 11.51243231 11.51243231 +H 16.87498154 13.23716955 13.23716955 +H 15.30977182 13.34040841 13.34040841 +""", +) + + +entry( + index = 164, + label = "NOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17854,0.0764043,-8.13319e-05,5.17638e-08,-1.40299e-11,-11012.3,43.4752], Tmin=(298.15,'K'), Tmax=(853.584,'K')), NASAPolynomial(coeffs=[2.79988,0.0437016,-2.3862e-05,6.87736e-09,-8.83045e-13,-12203.6,10.9133], Tmin=(853.584,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.2372,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.85257933049943 [kcal/mol] +Sf298: 78.00938811762809 [cal/(mol-K)] +O 12.9229012 10.84354771 10.84354771 +N 14.28081958 10.74293909 10.74293909 +C 11.98891993 11.41060824 11.41060824 +C 10.61007275 11.0058189 11.0058189 +C 12.1515765 12.9248269 12.9248269 +H 12.17691314 10.92810102 10.92810102 +H 9.83243525 11.39244312 11.39244312 +H 10.44203901 11.40930008 11.40930008 +H 10.52328611 9.91977823 9.91977823 +H 13.157212 13.19766524 13.19766524 +H 11.95215497 13.42022981 13.42022981 +H 11.45256115 13.31013026 13.31013026 +H 14.24120852 10.22149344 10.22149344 +H 14.58522882 11.68821649 11.68821649 +""", +) + + +entry( + index = 165, + label = "O=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.542433,0.0400456,-8.55392e-05,8.71408e-08,-3.36543e-11,8101.9,21.6669], Tmin=(298.15,'K'), Tmax=(649.32,'K')), NASAPolynomial(coeffs=[6.55103,0.00303144,-3.37319e-08,-6.47632e-10,1.45312e-13,7321.59,-4.72652], Tmin=(649.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(68.7024,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861378,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.76533435118838 [kcal/mol] +Sf298: 66.76015136233158 [cal/(mol-K)] +O 12.61459563 11.06177029 11.06177029 +O 10.14676238 11.09383068 11.09383068 +N 12.3948529 9.92026783 9.92026783 +N 10.35743256 9.94753157 9.94753157 +""", +) + + +entry( + index = 166, + label = "NONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3826,0.0652137,-9.8981e-05,7.75869e-08,-2.39309e-11,16662.5,35.3094], Tmin=(298.15,'K'), Tmax=(788.491,'K')), NASAPolynomial(coeffs=[6.64044,0.0194405,-1.19044e-05,3.96464e-09,-5.8842e-13,15239.6,-6.07749], Tmin=(788.491,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(138.202,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.00157650927774 [kcal/mol] +Sf298: 74.34421328322682 [cal/(mol-K)] +O 11.89943561 10.22707207 10.22707207 +O 14.6512819 11.66649497 11.66649497 +N 13.06317531 10.95179777 10.95179777 +N 10.8296027 10.96226677 10.96226677 +N 13.7723942 10.81862316 10.81862316 +H 13.04641596 11.87680226 11.87680226 +H 10.72646633 10.39666607 10.39666607 +H 10.01645404 10.75435287 10.75435287 +""", +) + + +entry( + index = 167, + label = "CC(O)N", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4497,0.063606,-7.30547e-05,4.83408e-08,-1.32622e-11,-27906.5,39.2054], Tmin=(298.15,'K'), Tmax=(856.33,'K')), NASAPolynomial(coeffs=[3.28657,0.0321404,-1.79381e-05,5.43194e-09,-7.35351e-13,-29060.2,7.75152], Tmin=(856.33,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-233.384,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.99006516722176 [kcal/mol] +Sf298: 70.87018287641061 [cal/(mol-K)] +O 11.9537206 12.87066103 12.87066103 +N 10.56562926 11.36514123 11.36514123 +C 11.74685778 11.48446759 11.48446759 +C 12.95535702 10.85567278 10.85567278 +H 11.61312956 11.03245305 11.03245305 +H 13.10117881 11.30006494 11.30006494 +H 12.82115044 9.7768676 9.7768676 +H 13.84922722 11.02648815 11.02648815 +H 10.48366073 10.43231532 10.43231532 +H 9.7196974 11.5552157 11.5552157 +H 11.86543122 13.34555755 13.34555755 +""", +) + + +entry( + index = 168, + label = "NNNN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95578,0.0659707,-9.14408e-05,6.73895e-08,-1.98062e-11,25766.8,38.5643], Tmin=(298.15,'K'), Tmax=(818.57,'K')), NASAPolynomial(coeffs=[5.61692,0.0240795,-1.46764e-05,4.8702e-09,-7.12088e-13,24363.4,-1.07775], Tmin=(818.57,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(213.412,'kJ/mol'), Cp0=(0.000344746,'J/(mol*K)'), CpInf=(0.00215423,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.91726112819123 [kcal/mol] +Sf298: 75.27430498970003 [cal/(mol-K)] +O 14.03658772 12.82355241 12.82355241 +N 11.80728784 11.56547568 11.56547568 +N 12.93387142 10.95579984 10.95579984 +N 10.69906208 11.502023 11.502023 +N 14.07001807 11.59264659 11.59264659 +H 12.12120414 12.52987287 12.52987287 +H 12.93648919 9.94910337 9.94910337 +H 10.67629006 12.33359727 12.33359727 +H 9.85837015 11.4822895 11.4822895 +""", +) + + +entry( + index = 169, + label = "COCONC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55703,0.0831787,-8.74408e-05,5.47582e-08,-1.46796e-11,-23487.2,48.0367], Tmin=(298.15,'K'), Tmax=(856.716,'K')), NASAPolynomial(coeffs=[2.79396,0.0488504,-2.73246e-05,7.96876e-09,-1.02326e-12,-24746.5,13.7107], Tmin=(856.716,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-197.12,'kJ/mol'), Cp0=(0.000344993,'J/(mol*K)'), CpInf=(0.00370588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.36520109574837 [kcal/mol] +Sf298: 86.31169560685373 [cal/(mol-K)] +O 11.77497354 11.58395612 11.58395612 +O 13.5043368 11.96996351 11.96996351 +N 14.68738225 11.45700153 11.45700153 +C 12.92433405 11.0256072 11.0256072 +C 15.86164028 11.54890008 11.54890008 +C 10.68442964 11.73783676 11.73783676 +H 13.59818603 10.83233812 10.83233812 +H 12.70430734 10.08991744 10.08991744 +H 16.04647173 12.60139578 12.60139578 +H 15.78508589 10.99943574 10.99943574 +H 16.70784382 11.1505599 11.1505599 +H 9.82685614 12.04861736 12.04861736 +H 10.90750444 12.49566503 12.49566503 +H 10.45993244 10.78499358 10.78499358 +H 14.48736969 10.47569527 10.47569527 +""", +) + + +entry( + index = 170, + label = "CN=NCC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69599,0.0800657,-8.34529e-05,5.03253e-08,-1.2869e-11,23431.8,46.8295], Tmin=(298.15,'K'), Tmax=(892.481,'K')), NASAPolynomial(coeffs=[2.767,0.0466177,-2.7237e-05,8.33344e-09,-1.1064e-12,22099.7,11.6737], Tmin=(892.481,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(192.772,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.56995128422262 [kcal/mol] +Sf298: 80.77726807787892 [cal/(mol-K)] +N 12.42555176 12.27193928 12.27193928 +N 13.59326199 12.02275538 12.02275538 +C 11.79967564 13.34078014 13.34078014 +C 14.22467933 10.95614546 10.95614546 +C 10.59822071 12.86067824 12.86067824 +C 10.23542547 11.59522274 11.59522274 +H 12.53313241 13.79774083 13.79774083 +H 11.47883255 14.10688656 14.10688656 +H 13.56735741 10.56873755 10.56873755 +H 14.51315629 10.16131759 10.16131759 +H 15.14465827 11.36246408 11.36246408 +H 10.00751355 13.66286274 13.66286274 +H 9.35774971 11.35918599 11.35918599 +H 10.78644185 10.76131126 10.76131126 +""", +) + + +entry( + index = 171, + label = "O=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {5,D} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.85003,0.0664399,-0.000109233,8.93426e-08,-2.84494e-11,-65243,33.9738], Tmin=(298.15,'K'), Tmax=(767.77,'K')), NASAPolynomial(coeffs=[7.83872,0.0159623,-1.06137e-05,3.70947e-09,-5.65518e-13,-66730.7,-10.2083], Tmin=(767.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-542.31,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00163705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.47576149256928 [kcal/mol] +Sf298: 77.72959363076343 [cal/(mol-K)] +O 12.90402573 9.90548543 9.90548543 +O 10.77332673 10.4387603 10.4387603 +O 12.30529825 12.1018383 12.1018383 +O 14.79995928 11.44393139 11.44393139 +N 14.58357704 10.33682664 10.33682664 +C 12.04198269 10.92610764 10.92610764 +H 10.18003961 11.19953157 11.19953157 +""", +) + + +entry( + index = 172, + label = "C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.22065,0.0537165,-7.38478e-05,5.59066e-08,-1.70188e-11,28977.6,32.6139], Tmin=(298.15,'K'), Tmax=(793.068,'K')), NASAPolynomial(coeffs=[4.33034,0.0206768,-1.13598e-05,3.38054e-09,-4.6171e-13,27938.5,2.52766], Tmin=(793.068,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(240.417,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.917860575069 [kcal/mol] +Sf298: 65.8774621735391 [cal/(mol-K)] +C 14.46643695 10.76282734 10.76282734 +C 10.57267996 10.49135357 10.49135357 +C 13.15026637 10.68229213 10.68229213 +C 11.88838235 10.58142406 10.58142406 +H 15.08872864 10.19515151 10.19515151 +H 14.97225667 11.3961596 11.3961596 +H 10.06123565 9.85610699 9.85610699 +H 9.95213269 11.05773709 11.05773709 +""", +) + + +entry( + index = 173, + label = "C=CCOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.89899,0.080771,-8.3693e-05,4.95782e-08,-1.23959e-11,-37142.7,47.7019], Tmin=(298.15,'K'), Tmax=(910.947,'K')), NASAPolynomial(coeffs=[2.83469,0.046809,-2.77649e-05,8.64409e-09,-1.16088e-12,-38551.6,11.1134], Tmin=(910.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-311.044,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.86896832790067 [kcal/mol] +Sf298: 80.59792704918668 [cal/(mol-K)] +O 14.25682009 11.29380953 11.29380953 +O 16.48704695 11.51227551 11.51227551 +C 13.08162741 11.91027647 11.91027647 +C 15.3724084 12.18188353 12.18188353 +C 11.98160859 10.89802281 10.89802281 +C 10.7927833 11.07189962 11.07189962 +H 13.30426237 12.26625701 12.26625701 +H 12.78932593 12.78171898 12.78171898 +H 15.18320446 13.02692978 13.02692978 +H 15.55330462 12.55662204 12.55662204 +H 12.20059937 9.98484637 9.98484637 +H 10.0136209 10.32320227 10.32320227 +H 10.55804036 11.97030461 11.97030461 +H 16.68831507 10.76771706 10.76771706 +""", +) + + +entry( + index = 174, + label = "OC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.96094,0.0385069,-4.93769e-05,3.44323e-08,-9.68719e-12,-19129,31.9255], Tmin=(298.15,'K'), Tmax=(846.457,'K')), NASAPolynomial(coeffs=[2.7722,0.0161369,-9.72951e-06,3.20173e-09,-4.61974e-13,-19930.1,9.88048], Tmin=(846.457,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.744,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.51645137887565 [kcal/mol] +Sf298: 60.254218688263414 [cal/(mol-K)] +O 12.28606702 11.33563685 11.33563685 +N 9.93598515 10.89202733 10.89202733 +C 10.97112676 11.60249502 11.60249502 +H 10.89564806 12.59632717 12.59632717 +H 12.35768193 10.45013269 10.45013269 +H 10.13603864 9.9801198 9.9801198 +""", +) + + +entry( + index = 175, + label = "CCC=CCC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.8895,0.0886584,-7.55841e-05,3.80842e-08,-8.46158e-12,-6269.91,52.8293], Tmin=(298.15,'K'), Tmax=(976.525,'K')), NASAPolynomial(coeffs=[0.698399,0.0616713,-3.41269e-05,9.77946e-09,-1.21473e-12,-7556.46,21.2035], Tmin=(976.525,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-55.0864,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00448033,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.308076705381298 [kcal/mol] +Sf298: 84.77355926145769 [cal/(mol-K)] +C 15.50660402 10.94172507 10.94172507 +C 11.98510574 12.64237172 12.64237172 +C 16.73470902 11.82415967 11.82415967 +C 10.74246241 11.77173841 11.77173841 +C 14.32885476 11.7213287 11.7213287 +C 13.15647275 11.8499111 11.8499111 +H 15.78519919 10.18152453 10.18152453 +H 15.22477315 10.40377644 10.40377644 +H 12.26661936 13.16726107 13.16726107 +H 11.72398573 13.4132103 13.4132103 +H 16.51276208 12.5678291 12.5678291 +H 17.57979756 11.22178489 11.22178489 +H 17.0463392 12.35855216 12.35855216 +H 9.90135037 12.37957653 12.37957653 +H 10.94777302 11.01428366 11.01428366 +H 10.4342793 11.25447077 11.25447077 +H 14.47141497 12.23420851 12.23420851 +H 13.01062686 11.33520874 11.33520874 +""", +) + + +entry( + index = 176, + label = "CCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22512,0.0854253,-8.26582e-05,4.71638e-08,-1.16119e-11,-50413.2,50.3397], Tmin=(298.15,'K'), Tmax=(912.334,'K')), NASAPolynomial(coeffs=[2.01753,0.0536784,-3.04746e-05,9.0409e-09,-1.16786e-12,-51735.1,16.0609], Tmin=(912.334,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.559,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00396449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.01318415903545 [kcal/mol] +Sf298: 84.95592577983555 [cal/(mol-K)] +O 11.90071403 10.52800762 10.52800762 +O 10.09405533 11.97714759 11.97714759 +C 14.2943902 10.78781252 10.78781252 +C 12.95443665 11.48778171 11.48778171 +C 15.4583506 11.78048168 11.78048168 +C 10.61600795 10.99936811 10.99936811 +H 14.40638553 10.03838223 10.03838223 +H 14.28442114 10.24890077 10.24890077 +H 12.85093918 12.28915516 12.28915516 +H 12.87935892 11.94458504 11.94458504 +H 15.39294971 12.49411317 12.49411317 +H 15.47226677 12.35134886 12.35134886 +H 16.41518202 11.26190903 11.26190903 +H 10.61998768 11.39559969 11.39559969 +H 9.95919325 10.13523462 10.13523462 +H 10.38073327 12.85354419 12.85354419 +""", +) + + +entry( + index = 177, + label = "CON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91803,0.0665111,-8.2341e-05,5.96144e-08,-1.79141e-11,3210.15,38.5663], Tmin=(298.15,'K'), Tmax=(791.289,'K')), NASAPolynomial(coeffs=[3.86725,0.0322135,-1.73293e-05,4.84514e-09,-6.1142e-13,2136.26,7.41923], Tmin=(791.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(25.8816,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267176,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.293316826631072 [kcal/mol] +Sf298: 76.69987591957873 [cal/(mol-K)] +O 13.37932018 11.69870349 11.69870349 +N 11.6076258 10.26871789 10.26871789 +N 12.81464049 10.34431855 10.34431855 +C 14.8017371 11.67129089 11.67129089 +C 10.81277438 11.42062431 11.42062431 +H 15.06619165 12.45747515 12.45747515 +H 15.29996831 11.85396517 11.85396517 +H 15.10887675 10.70193419 10.70193419 +H 10.90687414 12.24482541 12.24482541 +H 9.77813297 11.09715648 11.09715648 +H 11.17780024 11.76599016 11.76599016 +""", +) + + +entry( + index = 178, + label = "C=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {13,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {7,D} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 C u0 p0 c0 {5,D} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02762,0.0864128,-9.99598e-05,6.31432e-08,-1.63659e-11,-68855.1,48.1234], Tmin=(298.15,'K'), Tmax=(895.656,'K')), NASAPolynomial(coeffs=[4.66903,0.0431072,-2.74332e-05,9.15873e-09,-1.29741e-12,-70592,2.41132], Tmin=(895.656,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-574.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318776,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -133.70198993608534 [kcal/mol] +Sf298: 82.10730868861111 [cal/(mol-K)] +O 14.13103096 11.50691828 11.50691828 +O 16.29474506 11.75888892 11.75888892 +O 15.26934658 12.56447044 12.56447044 +C 12.87791882 11.69922063 11.69922063 +C 11.77901127 11.12522911 11.12522911 +C 15.22374365 11.99795338 11.99795338 +C 10.72112055 11.82342025 11.82342025 +H 12.7392605 12.76463401 12.76463401 +H 12.97713475 11.18433401 11.18433401 +H 11.86994182 10.07115543 10.07115543 +H 10.61172669 12.87736036 12.87736036 +H 9.92494942 11.36572034 11.36572034 +H 17.06001565 12.12782834 12.12782834 +""", +) + + +entry( + index = 179, + label = "COCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.82403,0.0713584,-7.89887e-05,5.05434e-08,-1.36419e-11,-67753.3,43.442], Tmin=(298.15,'K'), Tmax=(855.31,'K')), NASAPolynomial(coeffs=[2.97705,0.0395547,-2.32178e-05,7.07677e-09,-9.38072e-13,-68916.8,11.6931], Tmin=(855.31,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-564.825,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292963,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -131.80728134191415 [kcal/mol] +Sf298: 79.15576471170499 [cal/(mol-K)] +O 11.27796141 10.5320232 10.5320232 +O 13.09264494 11.86986523 11.86986523 +O 14.60514045 10.30080026 10.30080026 +C 12.11068367 10.83050766 10.83050766 +C 10.35560004 11.57888124 11.57888124 +C 14.26426752 11.44495578 11.44495578 +H 11.56815227 11.2689843 11.2689843 +H 12.63479166 9.9166755 9.9166755 +H 9.76710195 11.883559 11.883559 +H 9.69701732 11.15922592 11.15922592 +H 10.88081986 12.44680891 12.44680891 +H 14.87053055 12.32761848 12.32761848 +""", +) + + +entry( + index = 180, + label = "C=COC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52317,0.0584168,-8.08494e-05,5.98591e-08,-1.77437e-11,3767.61,35.24], Tmin=(298.15,'K'), Tmax=(810.422,'K')), NASAPolynomial(coeffs=[4.86104,0.0219722,-1.33974e-05,4.37437e-09,-6.284e-13,2570.69,1.16729], Tmin=(810.422,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.6739,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189609,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.94798869094001 [kcal/mol] +Sf298: 69.90322797448854 [cal/(mol-K)] +O 12.9501832 11.4009981 11.4009981 +N 14.07427911 13.24627743 13.24627743 +C 11.52894704 11.3844305 11.3844305 +C 10.90678177 10.39440915 10.39440915 +C 13.51661941 12.38505209 12.38505209 +H 11.07200344 12.21706076 12.21706076 +H 11.44400943 9.59318093 9.59318093 +H 9.82720148 10.38310888 10.38310888 +""", +) + + +entry( + index = 181, + label = "CCC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21622,0.0758885,-8.23551e-05,5.17603e-08,-1.37338e-11,-16411.7,45.0729], Tmin=(298.15,'K'), Tmax=(868.078,'K')), NASAPolynomial(coeffs=[3.01589,0.0425667,-2.47815e-05,7.54874e-09,-1.00234e-12,-17667.4,11.2046], Tmin=(868.078,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-138.178,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00318849,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.66787511740631 [kcal/mol] +Sf298: 80.36302801112093 [cal/(mol-K)] +O 13.27967543 13.00058462 13.00058462 +N 15.48962743 11.37265873 11.37265873 +C 11.7088351 11.29278776 11.29278776 +C 10.52337294 12.20038876 12.20038876 +C 13.08560032 11.88663226 11.88663226 +C 14.27624929 11.00719937 11.00719937 +H 11.68439002 10.3442117 10.3442117 +H 11.67861886 10.9850606 10.9850606 +H 10.87642131 13.13986661 13.13986661 +H 9.91860377 12.43238787 12.43238787 +H 9.87039614 11.72325982 11.72325982 +H 14.06002897 10.0101365 10.0101365 +H 15.51075483 12.32918998 12.32918998 +""", +) + + +entry( + index = 182, + label = "NOCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98486,0.0607986,-7.55567e-05,5.33199e-08,-1.53806e-11,-4067.31,37.8567], Tmin=(298.15,'K'), Tmax=(826.395,'K')), NASAPolynomial(coeffs=[3.90459,0.0274533,-1.50344e-05,4.49808e-09,-6.11807e-13,-5206.04,5.93246], Tmin=(826.395,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.8245,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241318,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.61549017255225 [kcal/mol] +Sf298: 71.64838672477161 [cal/(mol-K)] +O 11.75755642 11.46214207 11.46214207 +N 13.73326459 12.12300152 12.12300152 +N 10.87974892 11.63918604 11.63918604 +C 13.04577495 11.05468796 11.05468796 +H 13.54796474 10.74468669 10.74468669 +H 12.92755842 10.20132695 10.20132695 +H 14.39183361 12.62554619 12.62554619 +H 14.18769292 11.81633041 11.81633041 +H 10.98824784 12.62714005 12.62714005 +H 9.96074089 11.56074176 11.56074176 +""", +) + + +entry( + index = 183, + label = "C=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {11,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,D} {8,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {9,S} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.95415,0.0805461,-0.000103996,7.2158e-08,-2.02777e-11,-92367.9,44.0525], Tmin=(298.15,'K'), Tmax=(841.739,'K')), NASAPolynomial(coeffs=[5.67787,0.0347676,-2.24057e-05,7.52862e-09,-1.07983e-12,-93989.2,-0.755626], Tmin=(841.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-769.321,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00267141,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -180.34780967175664 [kcal/mol] +Sf298: 82.48298780359791 [cal/(mol-K)] +O 10.81998945 9.82566353 9.82566353 +O 13.49579365 10.717491 10.717491 +O 15.59786457 11.31212478 11.31212478 +O 14.15874423 12.41946497 12.41946497 +C 11.92426425 10.03362481 10.03362481 +C 14.38872667 11.57188669 11.57188669 +C 12.13805688 10.83488803 10.83488803 +H 12.84960474 9.66253333 9.66253333 +H 11.8838642 11.88119812 11.88119812 +H 11.50675768 10.43394219 10.43394219 +H 16.22069139 11.93390177 11.93390177 +""", +) + + +entry( + index = 184, + label = "CC=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.34671,0.0879878,-8.82537e-05,5.16671e-08,-1.29017e-11,-23936.6,48.6398], Tmin=(298.15,'K'), Tmax=(908.688,'K')), NASAPolynomial(coeffs=[2.62924,0.0528778,-3.02961e-05,9.14567e-09,-1.20304e-12,-25386.1,10.9243], Tmin=(908.688,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-201.453,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396395,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.326168800152 [kcal/mol] +Sf298: 81.29896476298484 [cal/(mol-K)] +O 14.52806623 10.56869271 10.56869271 +C 14.15073725 11.02156549 11.02156549 +C 14.85054239 12.33166023 12.33166023 +C 10.36939017 11.98855667 11.98855667 +C 12.64525915 11.05538602 11.05538602 +C 11.86844196 12.03231607 12.03231607 +H 14.46741153 10.2517041 10.2517041 +H 15.93443526 12.20407274 12.20407274 +H 14.60964869 12.64645042 12.64645042 +H 14.56007474 13.12252339 13.12252339 +H 10.01985835 12.01482341 12.01482341 +H 9.9739746 11.08637629 11.08637629 +H 9.9312395 12.85960083 12.85960083 +H 12.18696667 10.15399465 10.15399465 +H 12.32605473 12.93299495 12.93299495 +H 15.46933393 10.35062044 10.35062044 +""", +) + + +entry( + index = 185, + label = "CC(C)=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15531,0.0790683,-8.57281e-05,5.53075e-08,-1.52066e-11,-22269.9,44.4926], Tmin=(298.15,'K'), Tmax=(840.776,'K')), NASAPolynomial(coeffs=[2.97617,0.0451416,-2.52031e-05,7.31821e-09,-9.37817e-13,-23469.2,11.3238], Tmin=(840.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.745,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344751,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.03927957842708 [kcal/mol] +Sf298: 81.54129561043213 [cal/(mol-K)] +O 14.4896079 13.92449222 13.92449222 +C 10.86860821 13.09623305 13.09623305 +C 10.9001906 10.84316079 10.84316079 +C 11.56335931 12.18027161 12.18027161 +C 12.70188973 12.47620871 12.47620871 +C 13.46338565 13.71951059 13.71951059 +H 10.77082689 12.60195276 12.60195276 +H 11.37022681 14.04814588 14.04814588 +H 9.84920899 13.29710499 13.29710499 +H 9.86733432 10.96870196 10.96870196 +H 10.84661035 10.30864886 10.30864886 +H 11.43209414 10.22066762 10.22066762 +H 13.12632126 11.7435505 11.7435505 +H 13.08454947 14.50295048 14.50295048 +""", +) + + +entry( + index = 186, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28531,0.0338699,-4.7725e-05,3.85781e-08,-1.24647e-11,11971.5,27.5964], Tmin=(298.15,'K'), Tmax=(760.751,'K')), NASAPolynomial(coeffs=[2.85785,0.0120863,-4.77524e-06,9.41748e-10,-9.70783e-14,11341.1,8.74079], Tmin=(760.751,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.3091,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.32020759185488 [kcal/mol] +Sf298: 56.76200363929322 [cal/(mol-K)] +N 11.91363784 10.41315526 10.41315526 +N 10.53966188 10.39751924 10.39751924 +H 12.17611082 11.32980744 11.32980744 +H 12.49640185 10.23119095 10.23119095 +H 10.22635659 11.32839963 11.32839963 +H 9.96878463 10.1047293 10.1047293 +""", +) + + +entry( + index = 187, + label = "CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70661,0.0522872,-5.48258e-05,3.52914e-08,-9.83481e-12,-25251.6,37.256], Tmin=(298.15,'K'), Tmax=(826.906,'K')), NASAPolynomial(coeffs=[1.62517,0.0313334,-1.68164e-05,4.64804e-09,-5.70509e-13,-25968,17.1809], Tmin=(826.906,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-210.968,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241254,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.00125706518656 [kcal/mol] +Sf298: 70.09934328449607 [cal/(mol-K)] +O 14.01178989 11.87938895 11.87938895 +C 11.93642476 11.22984131 11.22984131 +C 10.61621668 11.14171459 11.14171459 +C 13.13023057 11.05898369 11.05898369 +H 11.97022989 10.41801647 10.41801647 +H 12.02670923 12.18033602 12.18033602 +H 10.53059961 11.96815584 11.96815584 +H 9.76487093 11.18552646 11.18552646 +H 10.54895587 10.20615264 10.20615264 +H 13.15530526 10.09423831 10.09423831 +""", +) + + +entry( + index = 188, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87277,0.0477434,-5.89627e-05,3.81175e-08,-9.90972e-12,3589.61,9.39877], Tmin=(298.15,'K'), Tmax=(900.147,'K')), NASAPolynomial(coeffs=[3.14033,0.0210218,-1.44323e-05,5.13613e-09,-7.49377e-13,2507.12,-18.9782], Tmin=(900.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.5748,'kJ/mol'), Cp0=(1.11045e-08,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.751257069898148 [kcal/mol] +Sf298: 9.853582908904015 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03993854 1.58430534 12.68757052 +Pt 2.86814383 1.58919603 12.64891675 +Pt 5.67607324 1.57798804 12.65471291 +Pt 1.43046825 4.01164232 12.57072601 +Pt 4.26813063 3.99687553 12.65084522 +Pt 7.07831099 4.0008726 12.62281947 +Pt 2.84960423 6.46372026 12.56743954 +Pt 5.65907861 6.45750897 12.60329815 +Pt 8.49426821 6.47487367 12.56631223 +Pt 0.03052929 -0.16761222 14.94981048 +Pt 2.84236333 -0.15781868 14.90801785 +Pt 5.70329315 -0.21011973 14.85984236 +Pt 1.42642861 2.2958667 14.94035691 +Pt 4.16604946 2.23843439 15.10587796 +Pt 7.17102127 2.22631694 15.21242508 +Pt 2.84435183 4.75898186 14.91360091 +Pt 5.72188947 4.86018422 14.98462376 +Pt 8.57230051 4.76509359 14.87271083 +C 4.59766705 1.8981708 17.24100004 +C 5.64793123 2.58623983 16.60923987 +C 6.31254999 3.79676505 16.55987252 +H 4.65082838 0.83086227 17.4120659 +H 3.94880755 2.46066852 17.90824351 +H 6.8919558 4.2151985 17.37876465 +""", +) + + +entry( + index = 189, + label = "ONN=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46157,0.050684,-6.86072e-05,4.90153e-08,-1.39735e-11,15847.8,34.5865], Tmin=(298.15,'K'), Tmax=(839.307,'K')), NASAPolynomial(coeffs=[4.16356,0.0191097,-1.2178e-05,4.19318e-09,-6.22514e-13,14735.7,3.78468], Tmin=(839.307,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(130.961,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163717,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.4835310557515 [kcal/mol] +Sf298: 65.62767121102588 [cal/(mol-K)] +O 10.19438851 11.68207239 11.68207239 +N 10.64641012 10.6769181 10.6769181 +N 11.96527329 10.48694573 10.48694573 +N 12.65058571 11.44542972 11.44542972 +H 10.1444657 9.8134841 9.8134841 +H 11.04430912 12.14754907 12.14754907 +H 13.62655187 11.23630902 11.23630902 +""", +) + + +entry( + index = 190, + label = "CCOC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75403,0.0610461,-7.55616e-05,5.41302e-08,-1.60474e-11,-9812.4,37.5291], Tmin=(298.15,'K'), Tmax=(801.101,'K')), NASAPolynomial(coeffs=[3.61037,0.0292693,-1.60646e-05,4.61971e-09,-5.97345e-13,-10832.2,8.23567], Tmin=(801.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-82.3908,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.871187473497994 [kcal/mol] +Sf298: 73.76833920363819 [cal/(mol-K)] +O 12.54896878 10.11697855 10.11697855 +N 14.50910431 11.13950161 11.13950161 +C 11.21340088 10.67390842 10.67390842 +C 11.05772571 12.10167687 12.10167687 +C 13.56308151 10.67050744 10.67050744 +H 11.11555817 10.57661316 10.57661316 +H 10.52961466 9.98876656 9.98876656 +H 10.04521138 12.44384883 12.44384883 +H 11.76189703 12.76743461 12.76743461 +H 11.20793812 12.17179042 12.17179042 +""", +) + + +entry( + index = 191, + label = "CC(C)OC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42933,0.0787075,-8.24033e-05,5.07441e-08,-1.33338e-11,-55466.4,45.6182], Tmin=(298.15,'K'), Tmax=(870.918,'K')), NASAPolynomial(coeffs=[2.64932,0.0461936,-2.63993e-05,7.87079e-09,-1.02588e-12,-56699.3,12.4468], Tmin=(870.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-463.018,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -107.15948596183065 [kcal/mol] +Sf298: 80.68305458371911 [cal/(mol-K)] +O 13.08196082 12.76800711 12.76800711 +O 14.57667794 12.42876148 12.42876148 +C 12.04967961 11.9076878 11.9076878 +C 10.91737751 12.81438462 12.81438462 +C 11.63545711 10.89138102 10.89138102 +C 14.25251215 12.92657617 12.92657617 +H 12.51205477 11.41143171 11.41143171 +H 11.26814921 13.5290934 13.5290934 +H 10.12164017 12.21485297 12.21485297 +H 10.49868452 13.36365157 13.36365157 +H 12.48574406 10.28277644 10.28277644 +H 10.87051959 10.22804009 10.22804009 +H 11.22235223 11.389264 11.389264 +H 14.88979242 13.59915185 13.59915185 +""", +) + + +entry( + index = 192, + label = "CNC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.75352,0.0496833,-6.91851e-05,5.53249e-08,-1.79207e-11,12474,32.2132], Tmin=(298.15,'K'), Tmax=(750.849,'K')), NASAPolynomial(coeffs=[3.85992,0.0197789,-9.44416e-06,2.28214e-09,-2.59827e-13,11631,6.74011], Tmin=(750.849,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(103.48,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189585,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.121007102724466 [kcal/mol] +Sf298: 68.37902318461707 [cal/(mol-K)] +N 12.00921021 11.59858753 11.59858753 +N 13.99254605 10.41088862 10.41088862 +C 10.66175929 11.06790864 11.06790864 +C 13.06969715 10.98965958 10.98965958 +H 10.63872422 10.01393399 10.01393399 +H 10.38118257 11.17579059 11.17579059 +H 9.95095839 11.60610161 11.60610161 +H 12.08060884 12.60622075 12.60622075 +""", +) + + +entry( + index = 193, + label = "NCOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16815,0.070883,-7.79237e-05,4.85401e-08,-1.25738e-11,-15462.1,43.1247], Tmin=(298.15,'K'), Tmax=(893.993,'K')), NASAPolynomial(coeffs=[3.24138,0.0377263,-2.22843e-05,7.04357e-09,-9.68116e-13,-16786.7,8.20924], Tmin=(893.993,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.376,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -28.12780692581109 [kcal/mol] +Sf298: 74.41084639247885 [cal/(mol-K)] +O 12.99155288 10.30095 10.30095 +N 15.31205088 10.43428374 10.43428374 +C 14.04043296 11.04616069 11.04616069 +C 11.71505786 10.76651356 10.76651356 +C 11.26454077 11.83040003 11.83040003 +H 14.05393463 12.06519318 12.06519318 +H 13.78110101 11.0668374 11.0668374 +H 11.04514941 10.13252102 10.13252102 +H 15.32850753 9.49034426 9.49034426 +H 15.58076894 10.40109363 10.40109363 +H 10.20751236 12.05219179 12.05219179 +H 11.89120983 12.48965844 12.48965844 +""", +) + + +entry( + index = 194, + label = "NCCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76596,0.0670306,-7.11408e-05,4.43147e-08,-1.17199e-11,-21202.7,42.375], Tmin=(298.15,'K'), Tmax=(869.599,'K')), NASAPolynomial(coeffs=[2.44683,0.0384528,-2.18457e-05,6.52304e-09,-8.55188e-13,-22283.2,13.27], Tmin=(869.599,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.852,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.534236850552055 [kcal/mol] +Sf298: 75.72073700991355 [cal/(mol-K)] +O 14.70903865 12.51194387 12.51194387 +N 10.59345758 11.64769671 11.64769671 +C 11.90275667 12.13177985 12.13177985 +C 12.89035737 10.97339717 10.97339717 +C 14.31386532 11.36965992 11.36965992 +H 12.27050618 12.85868248 12.85868248 +H 11.86560887 12.64603738 12.64603738 +H 12.9028139 10.40389719 10.40389719 +H 12.58441041 10.24474567 10.24474567 +H 9.9598994 12.43166751 12.43166751 +H 10.16363919 11.04253182 11.04253182 +H 15.02104414 10.51496888 10.51496888 +""", +) + + +entry( + index = 195, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.128343187854874 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 196, + label = "CC(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.14364,0.0615256,-7.51765e-05,5.17988e-08,-1.46122e-11,-51303.7,37.8954], Tmin=(298.15,'K'), Tmax=(840.436,'K')), NASAPolynomial(coeffs=[3.80156,0.028469,-1.61751e-05,4.9946e-09,-6.8906e-13,-52471.1,5.59646], Tmin=(840.436,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-427.694,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -99.51243594613462 [kcal/mol] +Sf298: 70.36815764392485 [cal/(mol-K)] +O 10.28953616 12.606912 12.606912 +O 10.10167542 10.29776777 10.29776777 +C 10.89798001 11.47389388 11.47389388 +C 12.32074634 11.25224499 11.25224499 +H 10.87872362 11.70695084 11.70695084 +H 12.31642909 11.01868717 11.01868717 +H 12.92103503 12.15078866 12.15078866 +H 12.78538579 10.41990517 10.41990517 +H 10.44109268 12.56455473 12.56455473 +H 10.23412464 9.91618652 9.91618652 +""", +) + + +entry( + index = 197, + label = "N=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59203,0.0563009,-7.40243e-05,5.27891e-08,-1.52479e-11,-36456.1,36.9613], Tmin=(298.15,'K'), Tmax=(823.215,'K')), NASAPolynomial(coeffs=[4.09402,0.0238105,-1.48174e-05,4.83703e-09,-6.8417e-13,-37556.8,6.00631], Tmin=(823.215,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-303.89,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.11798127397658 [kcal/mol] +Sf298: 71.77941622297637 [cal/(mol-K)] +O 12.49270491 11.99203734 11.99203734 +O 13.61086544 9.94937857 9.94937857 +N 10.78523982 10.3732916 10.3732916 +C 11.16856174 11.57401593 11.57401593 +C 13.59587899 11.14399531 11.14399531 +H 10.55754068 12.47649725 12.47649725 +H 14.47559371 11.80198043 11.80198043 +H 9.76645234 10.33764427 10.33764427 +""", +) + + +entry( + index = 198, + label = "C=CCC(=C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.62732,0.0866703,-8.26194e-05,4.54e-08,-1.06599e-11,5867.34,50.499], Tmin=(298.15,'K'), Tmax=(952.877,'K')), NASAPolynomial(coeffs=[2.12464,0.0541269,-3.13867e-05,9.55336e-09,-1.25445e-12,4390.11,13.475], Tmin=(952.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.0356,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396369,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.694263142279365 [kcal/mol] +Sf298: 81.43250086827844 [cal/(mol-K)] +C 13.23675123 12.24049458 12.24049458 +C 10.95787566 13.32898519 13.32898519 +C 11.77953235 12.07204547 12.07204547 +C 14.07758265 12.96067467 12.96067467 +C 11.25224983 10.8584883 10.8584883 +C 15.17261754 12.45229917 12.45229917 +H 13.26773793 12.81290233 12.81290233 +H 13.67436145 11.26099496 11.26099496 +H 11.31764368 13.9656655 13.9656655 +H 11.01821472 13.92478223 13.92478223 +H 9.90885003 13.10087097 13.10087097 +H 13.75847314 13.96375114 13.96375114 +H 11.84647494 9.95630169 9.95630169 +H 10.20753016 10.72904955 10.72904955 +H 15.52732168 11.45664329 11.45664329 +H 15.74757695 13.00846902 13.00846902 +""", +) + + +entry( + index = 199, + label = "C=C(C)OCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.50736,0.0959197,-9.90579e-05,6.00407e-08,-1.55477e-11,-36252.4,51.5741], Tmin=(298.15,'K'), Tmax=(880.411,'K')), NASAPolynomial(coeffs=[3.06461,0.0569731,-3.27004e-05,9.79163e-09,-1.27854e-12,-37761.7,11.3114], Tmin=(880.411,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-303.77,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00422208,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.35449119515295 [kcal/mol] +Sf298: 89.19154320644925 [cal/(mol-K)] +O 14.91821343 12.36566822 12.36566822 +O 12.77221678 11.85130995 11.85130995 +C 13.92670606 12.37581407 12.37581407 +C 10.89894156 13.25550949 13.25550949 +C 16.20734612 12.6931582 12.6931582 +C 11.58953725 11.92115469 11.92115469 +C 11.1149851 10.80362285 10.80362285 +H 14.21563699 11.73097511 11.73097511 +H 13.75293035 13.40342097 13.40342097 +H 11.50266973 14.03953833 14.03953833 +H 10.72149093 13.55886775 13.55886775 +H 9.94272818 13.20829768 13.20829768 +H 16.89034502 12.66815973 12.66815973 +H 16.53572565 11.96767897 11.96767897 +H 16.2217099 13.69820834 13.69820834 +H 10.16317278 10.80166277 10.80166277 +H 11.66325244 9.87387215 9.87387215 +""", +) + + +entry( + index = 200, + label = "CC(NN=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.95717,0.0812672,-0.000103409,7.25095e-08,-2.06794e-11,-22719.3,43.251], Tmin=(298.15,'K'), Tmax=(832.438,'K')), NASAPolynomial(coeffs=[5.5151,0.0357554,-2.14067e-05,6.84276e-09,-9.59866e-13,-24296.4,-0.710863], Tmin=(832.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-190.214,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.868514102026204 [kcal/mol] +Sf298: 81.3394378967596 [cal/(mol-K)] +O 11.75713265 13.12319859 13.12319859 +O 15.0272609 10.64326405 10.64326405 +N 13.17609302 11.60492984 11.60492984 +N 13.82678977 10.76536997 10.76536997 +C 11.80368397 12.03558126 12.03558126 +C 10.93681922 10.92152597 10.92152597 +H 11.41816216 12.36663269 12.36663269 +H 9.91604422 11.2901795 11.2901795 +H 11.29707562 10.61781589 10.61781589 +H 10.94744167 10.05924683 10.05924683 +H 13.75410475 12.0957405 12.0957405 +H 12.1826654 13.89725816 13.89725816 +""", +) + + +entry( + index = 201, + label = "C=C(O)O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73388,0.0594321,-8.37642e-05,6.18431e-08,-1.80674e-11,-42104.1,35.4279], Tmin=(298.15,'K'), Tmax=(826.311,'K')), NASAPolynomial(coeffs=[5.38838,0.0201115,-1.23813e-05,4.24787e-09,-6.40901e-13,-43446.3,-2.20721], Tmin=(826.311,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-350.874,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.28741939922296 [kcal/mol] +Sf298: 68.26868881335686 [cal/(mol-K)] +O 10.97080774 12.37658498 12.37658498 +O 10.47064031 10.22712046 10.22712046 +C 11.36318295 11.22710482 11.22710482 +C 12.45827858 11.07246596 11.07246596 +H 13.14371899 11.89132774 11.89132774 +H 12.66895266 10.11995884 10.11995884 +H 11.62236906 13.06933955 13.06933955 +H 9.7657748 10.57051033 10.57051033 +""", +) + + +entry( + index = 202, + label = "CNC(=O)C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2922,0.0682613,-7.90869e-05,5.46206e-08,-1.58628e-11,-31904.6,40.8648], Tmin=(298.15,'K'), Tmax=(811.036,'K')), NASAPolynomial(coeffs=[3.27754,0.0358565,-1.91491e-05,5.34747e-09,-6.73015e-13,-32970.2,10.5462], Tmin=(811.036,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-266.366,'kJ/mol'), Cp0=(0.000344717,'J/(mol*K)'), CpInf=(0.00293004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.51475248732831 [kcal/mol] +Sf298: 78.27521872111075 [cal/(mol-K)] +O 12.44263915 12.34588928 12.34588928 +N 13.03291132 11.01014488 11.01014488 +C 14.47103743 11.07401846 11.07401846 +C 10.65790278 11.39109415 11.39109415 +C 12.11813814 11.64056985 11.64056985 +H 14.66186354 11.84026793 11.84026793 +H 14.86021672 10.11911312 10.11911312 +H 14.9876764 11.33472027 11.33472027 +H 10.51400772 10.90732323 10.90732323 +H 10.12782657 12.34342698 12.34342698 +H 10.21827787 10.75974038 10.75974038 +H 12.69170455 10.43165802 10.43165802 +""", +) + + +entry( + index = 203, + label = "CCC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {3,S} {7,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.62036,0.0913439,-0.000105649,7.07621e-08,-1.98338e-11,-49131.6,46.4792], Tmin=(298.15,'K'), Tmax=(834.047,'K')), NASAPolynomial(coeffs=[4.45351,0.0478273,-2.7387e-05,8.20718e-09,-1.0837e-12,-50645.3,4.3495], Tmin=(834.047,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-410.159,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.90424560069276 [kcal/mol] +Sf298: 85.98879468032307 [cal/(mol-K)] +O 14.69673773 10.04584743 10.04584743 +O 13.36097278 12.79735383 12.79735383 +C 12.09067584 11.12804892 11.12804892 +C 10.81017311 11.89840024 11.89840024 +C 15.89642475 11.50334635 11.50334635 +C 13.3399103 11.75038035 11.75038035 +C 14.67919671 10.98891372 10.98891372 +H 12.25376767 11.02513999 11.02513999 +H 12.04146509 10.09331924 10.09331924 +H 9.95683531 11.41515725 11.41515725 +H 10.62428746 11.93924254 11.93924254 +H 10.87027708 12.9259798 12.9259798 +H 16.74375476 10.85321705 10.85321705 +H 16.11532436 12.5230999 12.5230999 +H 15.7006595 11.56610735 11.56610735 +""", +) + + +entry( + index = 204, + label = "NOC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09943,0.0684115,-9.10768e-05,6.64385e-08,-1.95499e-11,19752.3,38.0585], Tmin=(298.15,'K'), Tmax=(814.657,'K')), NASAPolynomial(coeffs=[5.19948,0.027663,-1.60471e-05,5.038e-09,-7.07219e-13,18400.1,-0.277606], Tmin=(814.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(163.334,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241277,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.09822963838451 [kcal/mol] +Sf298: 74.10484461228617 [cal/(mol-K)] +O 13.80666562 12.08105465 12.08105465 +N 15.2052237 11.80785882 11.80785882 +C 12.92298475 11.21972179 11.21972179 +C 10.37818601 11.77681329 11.77681329 +C 11.65679456 11.52100598 11.52100598 +H 13.34703992 10.27638441 10.27638441 +H 15.36744052 10.85262172 10.85262172 +H 15.30183933 11.78562651 11.78562651 +H 9.94054261 12.27538237 12.27538237 +H 9.69810377 11.50637198 11.50637198 +""", +) + + +entry( + index = 205, + label = "C=CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.76263,0.0929585,-8.9596e-05,5.03185e-08,-1.21735e-11,-35123.9,52.5956], Tmin=(298.15,'K'), Tmax=(924.075,'K')), NASAPolynomial(coeffs=[2.13716,0.0587569,-3.40685e-05,1.02514e-08,-1.33178e-12,-36583.6,15.1089], Tmin=(924.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-294.723,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422227,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.39344642029882 [kcal/mol] +Sf298: 87.25558671745154 [cal/(mol-K)] +O 13.52225691 11.80631161 11.80631161 +O 15.74817536 11.21940727 11.21940727 +C 12.20380239 11.42876679 11.42876679 +C 14.4688729 10.74263453 10.74263453 +C 16.22992724 12.15002663 12.15002663 +C 11.29927498 12.61285098 12.61285098 +C 10.56580686 13.10532436 13.10532436 +H 11.84032711 10.60077284 10.60077284 +H 12.21764048 11.07252058 11.07252058 +H 14.26734186 9.95429483 9.95429483 +H 14.39851703 10.33008412 10.33008412 +H 16.18592251 11.70820575 11.70820575 +H 17.2658215 12.35806251 12.35806251 +H 15.64872754 13.07444764 13.07444764 +H 11.25373836 13.05968429 13.05968429 +H 10.59942423 12.67611915 12.67611915 +H 9.89792694 13.94504831 13.94504831 +""", +) + + +entry( + index = 206, + label = "CN=NON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {9,S} {10,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53445,0.0680377,-9.54958e-05,7.4447e-08,-2.33651e-11,20289.5,36.3205], Tmin=(298.15,'K'), Tmax=(771.813,'K')), NASAPolynomial(coeffs=[5.57835,0.0259921,-1.37809e-05,3.86406e-09,-5.02333e-13,19037.2,-0.717707], Tmin=(771.813,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(168.276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241318,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.41787293240873 [kcal/mol] +Sf298: 76.56144943027718 [cal/(mol-K)] +O 11.80029616 9.85102028 9.85102028 +N 10.58293145 10.53176 10.53176 +N 13.96568756 10.17644604 10.17644604 +N 12.93271226 10.79872277 10.79872277 +C 15.16484481 11.02718006 11.02718006 +H 15.69060044 10.91625473 10.91625473 +H 14.93051963 12.07688595 12.07688595 +H 15.80915563 10.63068332 10.63068332 +H 10.49169492 11.27690853 11.27690853 +H 10.71248091 10.98408812 10.98408812 +""", +) + + +entry( + index = 207, + label = "CC=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59392,0.0634154,-6.83823e-05,4.25656e-08,-1.11713e-11,22122.7,41.2125], Tmin=(298.15,'K'), Tmax=(876.758,'K')), NASAPolynomial(coeffs=[2.50477,0.0355913,-2.07789e-05,6.36865e-09,-8.49947e-13,21053.3,12.5921], Tmin=(876.758,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(182.433,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267105,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.38719487193065 [kcal/mol] +Sf298: 73.43237683501806 [cal/(mol-K)] +N 13.73316578 12.4906778 12.4906778 +N 14.99990044 12.4868725 12.4868725 +C 10.80217439 12.10046269 12.10046269 +C 11.84091689 11.02672149 11.02672149 +C 13.17756587 11.19987958 11.19987958 +H 11.2380629 13.09471686 13.09471686 +H 10.09620499 11.97111237 11.97111237 +H 10.2128042 12.02607584 12.02607584 +H 11.48015924 10.00175525 10.00175525 +H 13.86976627 10.35996944 10.35996944 +H 15.28664539 13.47861742 13.47861742 +""", +) + + +entry( + index = 208, + label = "NON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7931,0.0462533,-6.65455e-05,5.22842e-08,-1.63312e-11,12391,30.8846], Tmin=(298.15,'K'), Tmax=(780.94,'K')), NASAPolynomial(coeffs=[4.17274,0.0156987,-7.86252e-06,2.19258e-09,-2.96886e-13,11459.2,3.57743], Tmin=(780.94,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.689,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163725,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.66596497466731 [kcal/mol] +Sf298: 63.445315555416286 [cal/(mol-K)] +O 11.70605505 9.82948991 9.82948991 +N 12.85043824 10.63516471 10.63516471 +N 10.50079639 10.57159832 10.57159832 +H 12.57298901 11.19924544 11.19924544 +H 13.00851992 11.28168978 11.28168978 +H 10.29654985 11.13377258 11.13377258 +H 10.73017134 11.2233972 11.2233972 +""", +) + + +entry( + index = 209, + label = "CC(=O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85341,0.0774315,-9.4662e-05,6.50017e-08,-1.83557e-11,-75149.1,43.603], Tmin=(298.15,'K'), Tmax=(835.295,'K')), NASAPolynomial(coeffs=[4.6288,0.0368111,-2.17142e-05,6.77845e-09,-9.29088e-13,-76566.1,4.20812], Tmin=(835.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-626.16,'kJ/mol'), Cp0=(0.000344742,'J/(mol*K)'), CpInf=(0.00292976,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -146.2083115177669 [kcal/mol] +Sf298: 81.59156880352297 [cal/(mol-K)] +O 12.30482317 11.85666959 11.85666959 +O 10.0674973 12.2593259 12.2593259 +O 13.09984362 9.93947339 9.93947339 +C 10.93346993 11.36630645 11.36630645 +C 14.66474835 11.64094418 11.64094418 +C 13.30261833 11.02691889 11.02691889 +H 10.7573206 11.27052834 11.27052834 +H 10.8310305 10.40237962 10.40237962 +H 14.63966489 12.41645751 12.41645751 +H 15.36532821 10.85438206 10.85438206 +H 15.00990112 12.08332574 12.08332574 +H 10.05692905 13.08779621 13.08779621 +""", +) + + +entry( + index = 210, + label = "C=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.93974,0.0750762,-6.65056e-05,3.47357e-08,-7.91914e-12,-2994.7,46.4841], Tmin=(298.15,'K'), Tmax=(964.472,'K')), NASAPolynomial(coeffs=[1.01682,0.0503706,-2.80796e-05,8.17289e-09,-1.03336e-12,-4143.61,17.963], Tmin=(964.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-27.3508,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370541,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.289052340736641 [kcal/mol] +Sf298: 75.6180061472063 [cal/(mol-K)] +C 11.43760903 12.17257712 12.17257712 +C 11.08305712 12.66813664 12.66813664 +C 12.00655653 13.30578344 13.30578344 +C 12.32531648 10.95468699 10.95468699 +C 13.55731544 10.81391741 10.81391741 +H 10.49636155 11.841013 11.841013 +H 11.97683069 13.03543978 13.03543978 +H 10.35601598 13.48327041 13.48327041 +H 10.65442126 11.86595131 11.86595131 +H 12.22058299 12.9697326 12.9697326 +H 12.93244602 13.70010596 13.70010596 +H 11.29269534 14.12984018 14.12984018 +H 11.89320667 10.12296153 10.12296153 +H 14.11493166 9.89612883 9.89612883 +H 14.05683092 11.59815528 11.59815528 +""", +) + + +entry( + index = 211, + label = "C=C(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.38683,0.0903299,-9.38915e-05,5.65831e-08,-1.44177e-11,-25082.3,48.6278], Tmin=(298.15,'K'), Tmax=(898.533,'K')), NASAPolynomial(coeffs=[3.21931,0.0520204,-2.99422e-05,9.13897e-09,-1.21806e-12,-26628.9,8.02844], Tmin=(898.533,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-210.941,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396341,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.500940438654546 [kcal/mol] +Sf298: 81.79070002334046 [cal/(mol-K)] +O 13.57761739 11.50366537 11.50366537 +C 13.30114899 11.54558068 11.54558068 +C 14.16470041 12.66830798 12.66830798 +C 11.13851281 12.93977412 12.93977412 +C 11.81287609 11.72006452 11.72006452 +C 11.14973644 10.80575539 10.80575539 +H 13.61976369 10.59747174 10.59747174 +H 14.00832306 12.75257696 12.75257696 +H 15.217832 12.44986571 12.44986571 +H 13.92906671 13.62487404 13.62487404 +H 10.06233079 12.91218549 12.91218549 +H 11.32350217 13.02074576 13.02074576 +H 11.5300297 13.8554272 13.8554272 +H 10.09113429 10.9035151 10.9035151 +H 11.65028547 9.93467045 9.93467045 +H 13.04745343 10.78942832 10.78942832 +""", +) + + +entry( + index = 212, + label = "CCOOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.15363,0.0877337,-8.84933e-05,5.26649e-08,-1.34413e-11,-26049.3,49.1575], Tmin=(298.15,'K'), Tmax=(889.964,'K')), NASAPolynomial(coeffs=[2.54807,0.0531175,-3.01483e-05,8.95844e-09,-1.16357e-12,-27420.1,12.8992], Tmin=(889.964,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-218.846,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00396447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.43348717362516 [kcal/mol] +Sf298: 84.3574047081306 [cal/(mol-K)] +O 13.23724783 10.83836489 10.83836489 +O 12.93488922 12.25857941 12.25857941 +C 14.5594214 10.85301605 10.85301605 +C 11.60311198 12.51491564 12.51491564 +C 15.64575929 11.15196794 11.15196794 +C 10.52681995 11.77438718 11.77438718 +H 14.65270122 9.83157475 9.83157475 +H 14.59913988 11.54935026 11.54935026 +H 11.53807676 12.30338639 12.30338639 +H 11.51868189 13.59848536 13.59848536 +H 16.62999307 11.01981787 11.01981787 +H 15.56524961 10.47094614 10.47094614 +H 15.57157534 12.17660541 12.17660541 +H 10.61834153 11.9854517 11.9854517 +H 10.6086437 10.69828332 10.69828332 +H 9.53724142 12.09568366 12.09568366 +""", +) + + +entry( + index = 213, + label = "NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11579,0.0504841,-7.15812e-05,5.39986e-08,-1.62133e-11,13065.9,33.4854], Tmin=(298.15,'K'), Tmax=(804.477,'K')), NASAPolynomial(coeffs=[4.46906,0.0177443,-1.05382e-05,3.41445e-09,-4.94342e-13,12006.4,3.14968], Tmin=(804.477,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(108.134,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016369,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.107935239812523 [kcal/mol] +Sf298: 67.05197258024329 [cal/(mol-K)] +O 12.69722955 9.98644117 9.98644117 +N 11.72716437 11.93316351 11.93316351 +N 10.45211393 11.38014181 11.38014181 +N 12.86864036 11.21178314 11.21178314 +H 11.85779153 12.90622074 12.90622074 +H 10.64210254 10.40425439 10.40425439 +H 9.93615405 11.36063572 11.36063572 +""", +) + + +entry( + index = 214, + label = "C=NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32228,0.0453099,-6.97143e-05,5.69459e-08,-1.84405e-11,17460.3,30.276], Tmin=(298.15,'K'), Tmax=(752.931,'K')), NASAPolynomial(coeffs=[4.50255,0.0143655,-8.06715e-06,2.36247e-09,-3.17023e-13,16583.1,3.82746], Tmin=(752.931,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(145.206,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.89589505175305 [kcal/mol] +Sf298: 66.80138684832487 [cal/(mol-K)] +O 13.92203729 11.17763247 11.17763247 +N 12.03377051 10.04225529 10.04225529 +N 13.16858583 10.50012759 10.50012759 +C 10.93745664 10.68256839 10.68256839 +H 10.84186481 11.65232096 11.65232096 +H 10.05901 10.2399203 10.2399203 +""", +) + + +entry( + index = 215, + label = "NCC(C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.93159,0.0794653,-7.28538e-05,4.0413e-08,-9.82889e-12,-9213.97,47.132], Tmin=(298.15,'K'), Tmax=(916.825,'K')), NASAPolynomial(coeffs=[1.29624,0.0522933,-2.8397e-05,8.08559e-09,-1.01361e-12,-10355.9,17.6272], Tmin=(916.825,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.9135,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396407,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.346722039754935 [kcal/mol] +Sf298: 79.12886655172736 [cal/(mol-K)] +N 9.90311382 12.41429704 12.41429704 +C 12.33815776 11.69138861 11.69138861 +C 11.14055309 11.80774956 11.80774956 +C 13.47209949 10.89482603 10.89482603 +C 12.83054877 13.06461935 13.06461935 +H 11.99298429 11.12641244 11.12641244 +H 10.88369914 10.80711886 10.80711886 +H 11.4525315 12.38569368 12.38569368 +H 13.85849908 11.42295157 11.42295157 +H 14.30551908 10.74285212 10.74285212 +H 13.12390029 9.9118466 9.9118466 +H 13.68220765 12.96285952 12.96285952 +H 13.15377586 13.67641427 13.67641427 +H 12.05228433 13.61595269 13.61595269 +H 9.57160867 11.91267164 11.91267164 +H 10.06153446 13.37402038 13.37402038 +""", +) + + +entry( + index = 216, + label = "NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91854,0.0659918,-9.24991e-05,6.87888e-08,-2.03451e-11,-40825.3,37.6228], Tmin=(298.15,'K'), Tmax=(815.613,'K')), NASAPolynomial(coeffs=[5.78451,0.0233107,-1.40061e-05,4.63181e-09,-6.80341e-13,-42245,-2.59076], Tmin=(815.613,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-340.231,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.40478928332894 [kcal/mol] +Sf298: 73.76654078620757 [cal/(mol-K)] +O 14.25255955 10.73705482 10.73705482 +O 13.5014159 12.90371317 12.90371317 +N 12.048707 11.09342982 11.09342982 +N 10.87839272 11.85699639 11.85699639 +C 13.2707823 11.71292349 11.71292349 +H 12.03021875 10.09079152 10.09079152 +H 10.44882636 11.70030327 11.70030327 +H 10.22442565 11.59666446 11.59666446 +H 15.09135053 11.21907241 11.21907241 +""", +) + + +entry( + index = 217, + label = "CN=NOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.61959,0.0711773,-9.94094e-05,7.64864e-08,-2.37787e-11,-18520.4,38.0985], Tmin=(298.15,'K'), Tmax=(774.579,'K')), NASAPolynomial(coeffs=[5.71267,0.0281511,-1.60921e-05,4.78074e-09,-6.36527e-13,-19811.2,0.0279878], Tmin=(774.579,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-154.404,'kJ/mol'), Cp0=(0.000344954,'J/(mol*K)'), CpInf=(0.00241197,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.53981033286451 [kcal/mol] +Sf298: 80.67873345057696 [cal/(mol-K)] +O 13.88176058 11.01150686 11.01150686 +O 14.723721 9.360525 9.360525 +N 11.74960431 11.52600358 11.52600358 +N 12.51729753 10.74506124 10.74506124 +C 10.36938549 11.36342442 11.36342442 +C 14.84801401 10.20253146 10.20253146 +H 10.0604743 12.324236 12.324236 +H 10.28102067 10.57311286 10.57311286 +H 9.74262846 11.1501748 11.1501748 +H 15.7926683 10.47157865 10.47157865 +""", +) + + +entry( + index = 218, + label = "O=CON=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.745184,0.0524783,-9.11248e-05,8.06921e-08,-2.78568e-11,-37999.5,29.0966], Tmin=(298.15,'K'), Tmax=(714.098,'K')), NASAPolynomial(coeffs=[6.44136,0.0122228,-6.56578e-06,1.74919e-09,-2.19399e-13,-39025.9,-3.15431], Tmin=(714.098,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-315.271,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00137871,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.63099721226789 [kcal/mol] +Sf298: 73.72634998235117 [cal/(mol-K)] +O 11.98449119 10.1696246 10.1696246 +O 10.54780291 11.7928598 11.7928598 +O 14.23209938 10.53781054 10.53781054 +N 13.24857524 11.02305218 11.02305218 +C 10.77211191 10.72311928 10.72311928 +H 9.99305955 10.0232329 10.0232329 +""", +) + + +entry( + index = 219, + label = "C=COOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.32039,0.0775351,-7.98495e-05,4.8838e-08,-1.2852e-11,-42825,46.0844], Tmin=(298.15,'K'), Tmax=(865.455,'K')), NASAPolynomial(coeffs=[2.32481,0.0468215,-2.66159e-05,7.83104e-09,-1.00623e-12,-43975.2,14.9855], Tmin=(865.455,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-357.849,'kJ/mol'), Cp0=(0.000344831,'J/(mol*K)'), CpInf=(0.00344743,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.03968663186149 [kcal/mol] +Sf298: 82.34229353617573 [cal/(mol-K)] +O 13.62423035 12.13756397 12.13756397 +O 16.2600275 9.71254752 9.71254752 +C 12.47817874 11.2998347 11.2998347 +C 11.28076503 11.9144969 11.9144969 +C 15.40584505 10.46992201 10.46992201 +C 14.81561838 11.60711485 11.60711485 +H 12.66813738 10.28476814 10.28476814 +H 12.30274465 11.22239345 11.22239345 +H 11.08834149 12.919338 12.919338 +H 11.44919008 11.9779422 11.9779422 +H 10.39452142 11.30199708 11.30199708 +H 15.01501503 10.40470675 10.40470675 +H 14.68257402 11.27351238 11.27351238 +H 15.55232902 12.41922491 12.41922491 +""", +) + + +entry( + index = 220, + label = "CC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4208,0.0593046,-5.65723e-05,3.33127e-08,-8.62806e-12,-1626.44,40.5988], Tmin=(298.15,'K'), Tmax=(871.396,'K')), NASAPolynomial(coeffs=[1.15077,0.0383183,-2.04449e-05,5.67156e-09,-6.97466e-13,-2423.12,19.1731], Tmin=(871.396,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.9977,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.89425854448952 [kcal/mol] +Sf298: 72.62809035863953 [cal/(mol-K)] +C 10.9150744 11.15915976 11.15915976 +C 14.0702311 11.58058588 11.58058588 +C 11.9093764 10.51072882 10.51072882 +C 13.23694001 10.68102441 10.68102441 +H 11.37958014 11.80546487 11.80546487 +H 10.33380847 10.39923346 10.39923346 +H 10.19597918 11.75939532 11.75939532 +H 14.7695702 10.99794672 10.99794672 +H 13.47688509 12.20098524 12.20098524 +H 14.681275 12.24702507 12.24702507 +H 11.48065809 9.8177273 9.8177273 +H 13.79920725 10.11137243 10.11137243 +""", +) + + +entry( + index = 221, + label = "CC(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.23675,0.0922169,-0.000102765,6.47867e-08,-1.70218e-11,-83621.6,49.2412], Tmin=(298.15,'K'), Tmax=(880.532,'K')), NASAPolynomial(coeffs=[4.22967,0.0492133,-2.95064e-05,9.32102e-09,-1.2739e-12,-85288.6,4.77574], Tmin=(880.532,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-697.461,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00370567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -162.70109805688062 [kcal/mol] +Sf298: 85.17681687162683 [cal/(mol-K)] +O 12.83301689 11.96781806 11.96781806 +O 14.9287508 12.56314023 12.56314023 +O 14.42522156 10.3958124 10.3958124 +C 11.7210084 11.00626769 11.00626769 +C 11.10955127 10.7824659 10.7824659 +C 10.7554937 11.61718288 11.61718288 +C 14.07793315 11.51802791 11.51802791 +H 12.14649365 10.08032797 10.08032797 +H 10.74584336 11.72387078 11.72387078 +H 10.26656246 10.09226719 10.09226719 +H 11.83998001 10.35289889 10.35289889 +H 11.24267658 11.77032845 11.77032845 +H 10.38042641 12.57856004 12.57856004 +H 9.90541536 10.9474942 10.9474942 +H 15.81887073 12.2145593 12.2145593 +""", +) + + +entry( + index = 222, + label = "CNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37168,0.0618344,-6.9568e-05,4.56379e-08,-1.24906e-11,23295.8,39.1975], Tmin=(298.15,'K'), Tmax=(856.253,'K')), NASAPolynomial(coeffs=[2.96058,0.0322486,-1.77309e-05,5.27203e-09,-7.03172e-13,22211.5,9.63167], Tmin=(856.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(192.354,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267153,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.7005088448549 [kcal/mol] +Sf298: 70.95190112866133 [cal/(mol-K)] +N 11.70142686 10.43496026 10.43496026 +N 12.93666104 10.55273009 10.55273009 +N 13.68725486 11.75844767 11.75844767 +C 10.82220213 11.61305402 11.61305402 +H 9.93108266 11.37802637 11.37802637 +H 11.27734913 12.5265369 12.5265369 +H 10.50535115 11.79635688 11.79635688 +H 11.94611545 10.20589895 10.20589895 +H 12.68622904 10.573896 10.573896 +H 14.66496065 11.48707188 11.48707188 +H 13.56989699 12.48997813 12.48997813 +""", +) + + +entry( + index = 223, + label = "NCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34323,0.0630963,-9.24585e-05,7.32267e-08,-2.30021e-11,-17539.2,34.5132], Tmin=(298.15,'K'), Tmax=(776.925,'K')), NASAPolynomial(coeffs=[5.88727,0.020722,-1.0648e-05,3.02728e-09,-4.1344e-13,-18818.1,-3.1168], Tmin=(776.925,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-146.198,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.029538497722264 [kcal/mol] +Sf298: 72.45665471878723 [cal/(mol-K)] +O 13.02037923 11.22925292 11.22925292 +O 14.32001136 11.00787955 11.00787955 +N 10.75391044 11.30652585 11.30652585 +C 11.99426756 11.12594891 11.12594891 +H 12.08537734 10.13961064 10.13961064 +H 12.1916158 11.90201464 11.90201464 +H 10.26440715 12.16390189 12.16390189 +H 10.14638766 10.50609118 10.50609118 +H 14.73843787 11.86789738 11.86789738 +""", +) + + +entry( + index = 224, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529767 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 225, + label = "ON=CC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62207,0.0659888,-7.9881e-05,5.28723e-08,-1.4262e-11,1424.61,40.4289], Tmin=(298.15,'K'), Tmax=(871.209,'K')), NASAPolynomial(coeffs=[4.07155,0.0306616,-1.9051e-05,6.31969e-09,-9.02083e-13,84.1884,4.37309], Tmin=(871.209,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.4037,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241322,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.3021855890771885 [kcal/mol] +Sf298: 72.23430162942529 [cal/(mol-K)] +O 14.6780387 11.78627209 11.78627209 +N 14.22641801 10.84646178 10.84646178 +C 11.96089609 11.51237912 11.51237912 +C 12.93708751 10.77752004 10.77752004 +C 10.63833182 11.31427995 11.31427995 +H 12.33671613 12.23832653 12.23832653 +H 12.58175394 10.0610711 10.0610711 +H 9.92619261 11.86980672 11.86980672 +H 10.23440126 10.59057459 10.59057459 +H 15.637362 11.71587838 11.71587838 +""", +) + + +entry( + index = 226, + label = "CCC=N", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.3062,0.054797,-5.13568e-05,2.91036e-08,-7.22555e-12,1549.01,39.8101], Tmin=(298.15,'K'), Tmax=(900.714,'K')), NASAPolynomial(coeffs=[0.986285,0.0357343,-1.96107e-05,5.6065e-09,-7.03713e-13,775.748,19.5502], Tmin=(900.714,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.38,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267147,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.162382725927775 [kcal/mol] +Sf298: 70.08086115699285 [cal/(mol-K)] +N 9.76736265 10.97402456 10.97402456 +C 12.03054223 11.58242056 11.58242056 +C 13.30781124 11.25775347 11.25775347 +C 10.81846968 11.69674907 11.69674907 +H 12.16779708 12.54090585 12.54090585 +H 11.853243 10.82012298 10.82012298 +H 13.22996102 10.27898741 10.27898741 +H 14.17891331 11.24827317 11.24827317 +H 13.48521665 12.00104571 12.00104571 +H 10.86290703 12.50110731 12.50110731 +H 9.81905503 10.25030357 10.25030357 +""", +) + + +entry( + index = 227, + label = "O=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {1,D} {3,D} +5 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.509411,0.0452572,-8.18121e-05,7.37918e-08,-2.57173e-11,-30249.2,23.9525], Tmin=(298.15,'K'), Tmax=(710.633,'K')), NASAPolynomial(coeffs=[6.01343,0.00853916,-4.30293e-06,1.07334e-09,-1.33425e-13,-31176.2,-5.28785], Tmin=(710.633,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-250.81,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112022,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.58874182277164 [kcal/mol] +Sf298: 62.60610491021941 [cal/(mol-K)] +O 14.91633832 10.1079621 10.1079621 +O 10.08283938 10.84005002 10.84005002 +C 12.50117863 10.46539116 10.46539116 +C 13.75833201 10.27849215 10.27849215 +C 11.24114901 10.65908321 10.65908321 +""", +) + + +entry( + index = 228, + label = "CCOCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7592,0.0803648,-7.32698e-05,4.07883e-08,-1.01081e-11,-44545.7,48.0919], Tmin=(298.15,'K'), Tmax=(890.871,'K')), NASAPolynomial(coeffs=[0.950526,0.0547285,-3.01052e-05,8.48722e-09,-1.04376e-12,-45563,21.2055], Tmin=(890.871,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-372.496,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396404,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.3828005413947 [kcal/mol] +Sf298: 83.48962416437267 [cal/(mol-K)] +O 13.15410087 11.58827892 11.58827892 +O 15.36528456 11.49729766 11.49729766 +C 12.01632131 11.27180169 11.27180169 +C 10.77888314 11.80663286 11.80663286 +C 14.35889938 11.13402139 11.13402139 +C 16.6635328 11.12706863 11.12706863 +H 12.13069191 11.72491619 11.72491619 +H 11.94674568 10.18161407 10.18161407 +H 9.89038319 11.58660711 11.58660711 +H 10.66228722 11.34380621 11.34380621 +H 10.8489569 12.88694509 12.88694509 +H 14.53809113 11.61020723 11.61020723 +H 14.33757276 10.03433343 10.03433343 +H 17.36288053 11.44024904 11.44024904 +H 16.9178567 11.62790785 11.62790785 +H 16.74568831 10.04119506 10.04119506 +""", +) + + +entry( + index = 229, + label = "C=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93475,0.0685092,-7.32116e-05,4.5303e-08,-1.18255e-11,11227.5,42.0106], Tmin=(298.15,'K'), Tmax=(881.404,'K')), NASAPolynomial(coeffs=[2.65365,0.0386094,-2.23266e-05,6.81476e-09,-9.08647e-13,10066.1,11.0572], Tmin=(881.404,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(91.6768,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293005,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.909382422402352 [kcal/mol] +Sf298: 73.79559981281173 [cal/(mol-K)] +N 13.29660157 11.05855259 11.05855259 +C 10.97748051 10.62947008 10.62947008 +C 12.11626454 11.60870275 11.60870275 +C 12.01395359 12.90925782 12.90925782 +C 14.39115434 11.11782303 11.11782303 +H 10.77021645 10.19672124 10.19672124 +H 11.23671963 9.80220456 9.80220456 +H 10.07669669 11.11207446 11.11207446 +H 12.84857398 13.58844279 13.58844279 +H 11.07225008 13.32546777 13.32546777 +H 15.29827224 10.73000677 10.73000677 +H 14.4700469 11.54864905 11.54864905 +""", +) + + +entry( + index = 230, + label = "C=COCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.09083,0.0831927,-8.83224e-05,5.2862e-08,-1.322e-11,-38628.1,48.1827], Tmin=(298.15,'K'), Tmax=(915.853,'K')), NASAPolynomial(coeffs=[3.35531,0.0463044,-2.79068e-05,8.88477e-09,-1.21572e-12,-40175.2,8.17723], Tmin=(915.853,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-323.499,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.78971633818608 [kcal/mol] +Sf298: 80.46138842497145 [cal/(mol-K)] +O 13.34009403 12.44935473 12.44935473 +O 16.0323453 11.89443166 11.89443166 +C 13.72201312 11.15130505 11.15130505 +C 15.19683732 10.9691069 10.9691069 +C 12.04183863 12.84434806 12.84434806 +C 11.02405962 12.16856177 12.16856177 +H 13.54155209 11.11195213 11.11195213 +H 13.12718561 10.37461149 10.37461149 +H 15.35273214 11.04275022 11.04275022 +H 15.50901136 9.97408953 9.97408953 +H 11.92005676 13.84433389 13.84433389 +H 10.05510425 12.64457616 12.64457616 +H 11.11161706 11.17427742 11.17427742 +H 15.76215355 12.78480996 12.78480996 +""", +) + + +entry( + index = 231, + label = "C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.17942,0.0437905,-5.58479e-05,3.93971e-08,-1.12512e-11,-17266.5,32.5942], Tmin=(298.15,'K'), Tmax=(835.947,'K')), NASAPolynomial(coeffs=[3.08016,0.0186212,-1.06811e-05,3.3735e-09,-4.76992e-13,-18145.8,8.16265], Tmin=(835.947,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.31,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163736,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.574007735981674 [kcal/mol] +Sf298: 61.74842652067996 [cal/(mol-K)] +O 13.20480508 10.34649214 10.34649214 +C 12.07689092 11.10452671 11.10452671 +C 10.91857541 10.84848293 10.84848293 +H 12.19828978 11.92317043 11.92317043 +H 10.06083572 11.46818254 11.46818254 +H 10.80862297 10.02994189 10.02994189 +H 13.93588223 10.69161985 10.69161985 +""", +) + + +entry( + index = 232, + label = "ONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.74915,0.0486287,-7.4352e-05,5.83515e-08,-1.80006e-11,-4266.09,32.8615], Tmin=(298.15,'K'), Tmax=(788.195,'K')), NASAPolynomial(coeffs=[5.0243,0.0142545,-8.93578e-06,3.02205e-09,-4.51308e-13,-5333.86,1.79555], Tmin=(788.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.6982,'kJ/mol'), Cp0=(0.000344991,'J/(mol*K)'), CpInf=(0.00137845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.314178981526165 [kcal/mol] +Sf298: 68.68900498951601 [cal/(mol-K)] +O 13.04516006 10.63935558 10.63935558 +O 10.95020496 9.62061454 9.62061454 +N 11.87722619 11.37013351 11.37013351 +N 10.79801172 10.83540168 10.83540168 +H 11.93470507 12.3545321 12.3545321 +H 12.72666604 9.76181412 9.76181412 +""", +) + + +entry( + index = 233, + label = "CC=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.59597,0.0763304,-9.4283e-05,6.62759e-08,-1.92079e-11,-10203,41.7156], Tmin=(298.15,'K'), Tmax=(817.018,'K')), NASAPolynomial(coeffs=[4.58846,0.0362571,-2.07041e-05,6.23187e-09,-8.33322e-13,-11540.3,3.88522], Tmin=(817.018,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-85.9707,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.08097142975225 [kcal/mol] +Sf298: 80.1557442068616 [cal/(mol-K)] +O 15.84592467 12.49003291 12.49003291 +C 10.66043517 12.52309777 12.52309777 +C 12.1372586 12.33746567 12.33746567 +C 12.86007725 11.37088508 11.37088508 +C 14.30003526 11.12960058 11.12960058 +C 15.12465037 11.84508402 11.84508402 +H 10.23997411 11.79525638 11.79525638 +H 10.43171124 13.52648787 13.52648787 +H 10.13318113 12.42424078 12.42424078 +H 12.63110787 13.0500323 13.0500323 +H 12.3591277 10.66575203 10.66575203 +H 14.76005725 10.31326072 10.31326072 +""", +) + + +entry( + index = 234, + label = "CCCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56604,0.076522,-7.5714e-05,4.39793e-08,-1.09989e-11,-53805.1,46.7298], Tmin=(298.15,'K'), Tmax=(900.554,'K')), NASAPolynomial(coeffs=[1.97018,0.0474901,-2.73575e-05,8.18192e-09,-1.06133e-12,-54982.4,15.8808], Tmin=(900.554,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-449.403,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344709,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -104.03909630156943 [kcal/mol] +Sf298: 80.5306184245667 [cal/(mol-K)] +O 13.34622544 11.76739332 11.76739332 +O 14.71156922 10.1277827 10.1277827 +C 10.95041791 11.70349674 11.70349674 +C 12.16850777 10.90406736 10.90406736 +C 10.63925691 12.89190501 12.89190501 +C 14.53012274 11.2369364 11.2369364 +H 11.09431963 12.04435257 12.04435257 +H 10.10147748 11.0109184 11.0109184 +H 12.10116064 10.58283266 10.58283266 +H 12.32099848 10.02031697 10.02031697 +H 11.46078614 13.61025525 13.61025525 +H 9.73843818 13.41228945 13.41228945 +H 10.47359062 12.55981657 12.55981657 +H 15.31726128 11.98480921 11.98480921 +""", +) + + +entry( + index = 235, + label = "CCOCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.37839,0.086126,-8.32036e-05,4.69646e-08,-1.13874e-11,-47649.1,50.6063], Tmin=(298.15,'K'), Tmax=(925.929,'K')), NASAPolynomial(coeffs=[2.10626,0.053793,-3.08251e-05,9.25281e-09,-1.20536e-12,-49035.2,15.0731], Tmin=(925.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.702,'kJ/mol'), Cp0=(0.000344919,'J/(mol*K)'), CpInf=(0.00396353,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.55942373096364 [kcal/mol] +Sf298: 84.11460967636611 [cal/(mol-K)] +O 12.75889977 11.73560143 11.73560143 +O 15.21217925 10.38480434 10.38480434 +C 13.59725214 12.18738988 12.18738988 +C 11.5700278 11.0141581 11.0141581 +C 14.42601817 11.05611679 11.05611679 +C 10.49632881 11.88533548 11.88533548 +H 11.8185988 10.16804536 10.16804536 +H 11.20139092 10.60411921 10.60411921 +H 14.26088979 12.92418438 12.92418438 +H 13.01564593 12.68578797 12.68578797 +H 13.78462376 10.33913987 10.33913987 +H 15.127117 11.47142409 11.47142409 +H 10.28368712 12.75782303 12.75782303 +H 10.78516547 12.22894708 12.22894708 +H 9.57597366 11.30581328 11.30581328 +H 14.63608401 10.24670293 10.24670293 +""", +) + + +entry( + index = 236, + label = "CNCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,S} {5,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.54041,0.072532,-6.84947e-05,3.8234e-08,-9.23591e-12,-23654.4,46.7442], Tmin=(298.15,'K'), Tmax=(925.845,'K')), NASAPolynomial(coeffs=[1.52471,0.0463329,-2.6056e-05,7.68077e-09,-9.87276e-13,-24777.6,17.9497], Tmin=(925.845,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-198.812,'kJ/mol'), Cp0=(0.000345018,'J/(mol*K)'), CpInf=(0.00344641,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.35447967380672 [kcal/mol] +Sf298: 79.02986332073212 [cal/(mol-K)] +O 14.69229384 12.44396663 12.44396663 +N 11.94822898 11.62876679 11.62876679 +C 12.82936925 10.97395966 10.97395966 +C 14.27634909 11.08285851 11.08285851 +C 10.5531487 11.73115402 11.73115402 +H 12.57218753 9.91346402 9.91346402 +H 12.71943679 11.49854856 11.49854856 +H 14.94542292 10.61952295 10.61952295 +H 14.3981927 10.54658455 10.54658455 +H 10.09434186 10.76189823 10.76189823 +H 10.49780427 12.36869859 12.36869859 +H 9.96197584 12.19696085 12.19696085 +H 11.98726023 11.11473534 11.11473534 +H 13.94807 12.90598864 12.90598864 +""", +) + + +entry( + index = 237, + label = "NC=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58958,0.0573514,-8.03629e-05,5.96951e-08,-1.75972e-11,-5974.21,34.7146], Tmin=(298.15,'K'), Tmax=(819.539,'K')), NASAPolynomial(coeffs=[5.08684,0.0198842,-1.17862e-05,3.90993e-09,-5.79798e-13,-7232.43,-0.791947], Tmin=(819.539,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.4037,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.536337420399423 [kcal/mol] +Sf298: 67.51705559403142 [cal/(mol-K)] +O 12.65464033 10.51971796 10.51971796 +N 10.24383988 10.62915966 10.62915966 +N 12.20862695 11.84142724 11.84142724 +C 11.02600508 11.75205265 11.75205265 +H 10.59078242 12.68820992 12.68820992 +H 9.49083966 10.64992048 10.64992048 +H 10.70690938 9.7407315 9.7407315 +H 13.54073276 10.71062856 10.71062856 +""", +) + + +entry( + index = 238, + label = "CCC(=O)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5313,0.0735233,-8.70534e-05,5.97094e-08,-1.71123e-11,-40719.4,41.6264], Tmin=(298.15,'K'), Tmax=(818.884,'K')), NASAPolynomial(coeffs=[3.78587,0.0377806,-2.15801e-05,6.4057e-09,-8.38718e-13,-41917.8,7.78749], Tmin=(818.884,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-339.726,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292979,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.82978383428186 [kcal/mol] +Sf298: 79.57941904448668 [cal/(mol-K)] +O 13.53207716 13.44925615 13.44925615 +O 13.81610515 10.0055369 10.0055369 +C 11.53583711 12.12551465 12.12551465 +C 10.92819285 10.74173454 10.74173454 +C 13.04237824 12.32964754 12.32964754 +C 14.06959942 11.18081226 11.18081226 +H 11.23089018 12.49678237 12.49678237 +H 11.13245926 12.85818019 12.85818019 +H 9.83986293 10.82662053 10.82662053 +H 11.21330767 10.34307608 10.34307608 +H 11.22957857 10.01812645 10.01812645 +H 15.10701688 11.57148119 11.57148119 +""", +) + + +entry( + index = 239, + label = "C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.60264,0.0797207,-8.32951e-05,5.06217e-08,-1.30745e-11,-34695.2,46.7552], Tmin=(298.15,'K'), Tmax=(884.38,'K')), NASAPolynomial(coeffs=[2.73251,0.0465433,-2.70212e-05,8.19994e-09,-1.0822e-12,-35992.6,12.2688], Tmin=(884.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-290.447,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.91193735847803 [kcal/mol] +Sf298: 81.50050470687097 [cal/(mol-K)] +O 11.57036893 12.21856677 12.21856677 +O 13.60276248 11.31082886 11.31082886 +C 12.38556407 11.05871088 11.05871088 +C 10.27357186 12.0107532 12.0107532 +C 14.46815178 12.16860396 12.16860396 +C 15.62773375 12.52570704 12.52570704 +H 12.55424825 10.79043616 10.79043616 +H 11.92481635 10.21804655 10.21804655 +H 9.74067085 12.95458182 12.95458182 +H 10.33014247 11.73209068 11.73209068 +H 9.72593343 11.23010033 11.23010033 +H 14.13257256 12.51913143 12.51913143 +H 15.91866944 12.17610469 12.17610469 +H 16.2910746 13.18892471 13.18892471 +""", +) + + +entry( + index = 240, + label = "OCCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {14,S} +3 O u0 p2 c0 {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61262,0.0830633,-9.19922e-05,5.85471e-08,-1.56144e-11,-66395.7,47.393], Tmin=(298.15,'K'), Tmax=(868.456,'K')), NASAPolynomial(coeffs=[3.65282,0.0449946,-2.62412e-05,8.07481e-09,-1.08544e-12,-67831.4,8.6826], Tmin=(868.456,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-553.925,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.7421308295479 [kcal/mol] +Sf298: 83.99598528805116 [cal/(mol-K)] +O 12.2238241 11.21965085 11.21965085 +O 15.83530483 11.2553529 11.2553529 +O 9.95086641 11.4677767 11.4677767 +C 13.48840066 11.83549938 11.83549938 +C 14.53529812 10.7273068 10.7273068 +C 11.15218358 12.15893381 12.15893381 +H 13.74146394 12.53514919 12.53514919 +H 13.47511867 12.40303706 12.40303706 +H 14.28936407 10.04781017 10.04781017 +H 14.54422543 10.15201869 10.15201869 +H 11.13412019 12.77435227 12.77435227 +H 11.27957001 12.80423096 12.80423096 +H 9.79126926 10.91892419 10.91892419 +H 16.17889436 11.69805529 11.69805529 +""", +) + + +entry( + index = 241, + label = "ONC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75898,0.0735536,-9.82732e-05,6.91587e-08,-1.9391e-11,-20945,40.3774], Tmin=(298.15,'K'), Tmax=(852.669,'K')), NASAPolynomial(coeffs=[5.99414,0.0277952,-1.77669e-05,6.20724e-09,-9.31803e-13,-22608.1,-5.12017], Tmin=(852.669,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.481,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241262,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.82782863299482 [kcal/mol] +Sf298: 73.70436373747835 [cal/(mol-K)] +O 12.15162313 13.14028153 13.14028153 +O 14.27398817 11.29354266 11.29354266 +N 13.19890457 11.0724334 11.0724334 +C 12.0438588 11.77834411 11.77834411 +C 10.97823355 11.13828132 11.13828132 +H 13.58442101 11.55762793 11.55762793 +H 10.99040366 10.06166997 10.06166997 +H 10.09489874 11.6660605 11.6660605 +H 14.4055808 10.393957 10.393957 +H 11.33270741 13.57324704 13.57324704 +""", +) + + +entry( + index = 242, + label = "NOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55168,0.0572872,-7.51239e-05,5.52467e-08,-1.64838e-11,-26991.9,36.3082], Tmin=(298.15,'K'), Tmax=(804.612,'K')), NASAPolynomial(coeffs=[4.13669,0.0240368,-1.31362e-05,3.88595e-09,-5.25417e-13,-28068.2,5.49478], Tmin=(804.612,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.138,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215446,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.21057491616861 [kcal/mol] +Sf298: 71.46358040016575 [cal/(mol-K)] +O 12.57602605 11.28817805 11.28817805 +O 10.31031801 11.19718208 11.19718208 +N 13.86466916 11.00332822 11.00332822 +C 11.54445601 10.89067362 10.89067362 +H 11.5623895 9.80802073 9.80802073 +H 11.70982719 11.40918951 11.40918951 +H 14.35762788 11.89417203 11.89417203 +H 14.31861001 10.38796611 10.38796611 +H 10.2323143 12.15853025 12.15853025 +""", +) + + +entry( + index = 243, + label = "CC([NH+]=N[O-])C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.47747,0.0823804,-9.14454e-05,5.88166e-08,-1.58933e-11,-5109.78,45.5322], Tmin=(298.15,'K'), Tmax=(858.595,'K')), NASAPolynomial(coeffs=[3.5934,0.0447772,-2.57463e-05,7.80003e-09,-1.0375e-12,-6495.6,7.82594], Tmin=(858.595,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.261,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344667,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.924178640762272 [kcal/mol] +Sf298: 81.47560516496314 [cal/(mol-K)] +O 14.61911279 11.60405771 11.60405771 +N 12.86473488 11.42010851 11.42010851 +N 14.20250368 11.35702969 11.35702969 +C 11.89404345 11.7408685 11.7408685 +C 10.56588491 11.05997094 11.05997094 +C 11.75460097 13.26002491 13.26002491 +H 12.31643158 11.32167054 11.32167054 +H 10.68356603 9.97900284 9.97900284 +H 10.14664468 11.4465416 11.4465416 +H 9.84017412 11.2572635 11.2572635 +H 11.32204428 13.71000727 13.71000727 +H 12.72721111 13.71566279 13.71566279 +H 11.1010586 13.48391577 13.48391577 +H 12.56134406 11.22582592 11.22582592 +""", +) + + +entry( + index = 244, + label = "O=NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {6,D} +5 N u0 p1 c0 {1,S} {6,S} {8,S} +6 N u0 p1 c0 {4,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43621,0.0819644,-0.000122253,9.16742e-08,-2.70046e-11,-50840.3,41.0742], Tmin=(298.15,'K'), Tmax=(818.751,'K')), NASAPolynomial(coeffs=[8.24708,0.0248884,-1.76913e-05,6.53837e-09,-1.01016e-12,-52753.6,-12.9551], Tmin=(818.751,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.514,'kJ/mol'), Cp0=(0.000344745,'J/(mol*K)'), CpInf=(0.00215502,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.64200149122243 [kcal/mol] +Sf298: 81.97291442207784 [cal/(mol-K)] +O 12.12071828 10.73414733 10.73414733 +O 14.16738148 11.38963958 11.38963958 +O 12.83854499 12.70919088 12.70919088 +O 10.40769364 12.46522167 12.46522167 +N 10.81744151 11.04363709 11.04363709 +N 9.93705266 11.78217003 11.78217003 +C 13.02889109 11.74171682 11.74171682 +H 10.40730107 10.20606551 10.20606551 +H 14.81477184 12.08409285 12.08409285 +""", +) + + +entry( + index = 245, + label = "C=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55403,0.0767615,-8.67989e-05,5.40323e-08,-1.38527e-11,-47348.1,45.1221], Tmin=(298.15,'K'), Tmax=(902.895,'K')), NASAPolynomial(coeffs=[3.89146,0.0393461,-2.46394e-05,8.13555e-09,-1.14434e-12,-48873.2,5.24022], Tmin=(902.895,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-395.678,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.3369918611252 [kcal/mol] +Sf298: 76.80059218075144 [cal/(mol-K)] +O 15.43595244 11.80219743 11.80219743 +O 14.45686152 12.46675128 12.46675128 +C 13.15704265 11.19872605 11.19872605 +C 11.87637956 11.54755962 11.54755962 +C 14.37804967 11.90366631 11.90366631 +C 10.76459816 11.91422774 11.91422774 +H 13.09827392 11.3960645 11.3960645 +H 13.36546463 10.12397566 10.12397566 +H 11.88826511 11.4838021 11.4838021 +H 9.85431957 12.14292503 12.14292503 +H 10.72382519 11.99568141 11.99568141 +H 16.19072724 12.24228754 12.24228754 +""", +) + + +entry( + index = 246, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57491,0.0602676,-5.7687e-05,3.35449e-08,-8.5103e-12,-2699.98,40.1895], Tmin=(298.15,'K'), Tmax=(889.084,'K')), NASAPolynomial(coeffs=[1.27759,0.038436,-2.08541e-05,5.92621e-09,-7.44196e-13,-3562.83,17.3494], Tmin=(889.084,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.0377,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0524200075555545 [kcal/mol] +Sf298: 70.5463991339978 [cal/(mol-K)] +C 10.82974033 10.90563971 10.90563971 +C 13.30815137 10.80292385 10.80292385 +C 12.09056847 11.65798176 11.65798176 +C 12.13242536 12.99428587 12.99428587 +H 10.5703037 10.20334539 10.20334539 +H 10.96904724 10.30522382 10.30522382 +H 9.98502806 11.57623149 11.57623149 +H 13.52779332 10.18380041 10.18380041 +H 13.13897121 10.10979896 10.10979896 +H 14.19159267 11.40122711 11.40122711 +H 11.25095112 13.59655489 13.59655489 +H 13.04657431 13.5246698 13.5246698 +""", +) + + +entry( + index = 247, + label = "CNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96002,0.0745987,-8.92463e-05,6.00744e-08,-1.65976e-11,-18024.5,41.8098], Tmin=(298.15,'K'), Tmax=(853.556,'K')), NASAPolynomial(coeffs=[4.37463,0.0355415,-2.0611e-05,6.46871e-09,-8.97384e-13,-19447.3,2.91943], Tmin=(853.556,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.372,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.92570679696931 [kcal/mol] +Sf298: 75.54186752200482 [cal/(mol-K)] +O 12.05662316 11.66672423 11.66672423 +N 13.05619427 11.76508365 11.76508365 +C 14.31998884 11.21195675 11.21195675 +C 11.87729056 11.50158349 11.50158349 +C 10.69764019 11.17640318 11.17640318 +H 14.3050175 10.11543318 10.11543318 +H 15.11629834 11.50752409 11.50752409 +H 14.5387963 11.62079395 11.62079395 +H 12.93747256 11.64575421 11.64575421 +H 9.78644392 11.14777044 11.14777044 +H 10.62353744 10.99676835 10.99676835 +H 11.2454466 11.38573563 11.38573563 +""", +) + + +entry( + index = 248, + label = "COCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,D} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28679,0.075442,-8.04011e-05,4.95383e-08,-1.29203e-11,-36629.9,46.3545], Tmin=(298.15,'K'), Tmax=(878.512,'K')), NASAPolynomial(coeffs=[2.79534,0.0431957,-2.5342e-05,7.75575e-09,-1.03e-12,-37874.2,13.1048], Tmin=(878.512,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-306.361,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00318896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.9003541150897 [kcal/mol] +Sf298: 81.98337303976233 [cal/(mol-K)] +O 11.85295738 11.81184265 11.81184265 +O 13.80662916 10.68502901 10.68502901 +N 14.59714049 12.51815449 12.51815449 +C 12.48432811 10.91584906 10.91584906 +C 10.52655874 12.13141728 12.13141728 +C 14.78128446 11.55566491 11.55566491 +H 12.51584983 11.32222828 11.32222828 +H 11.99799168 9.93341042 9.93341042 +H 10.12187517 12.8125886 12.8125886 +H 10.52648296 12.62177319 12.62177319 +H 9.89680785 11.23285097 11.23285097 +H 15.71338721 11.26712939 11.26712939 +H 15.46738739 13.0212829 13.0212829 +""", +) + + +entry( + index = 249, + label = "CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01985,0.0637869,-5.27479e-05,2.70447e-08,-6.30201e-12,-13584.6,42.3269], Tmin=(298.15,'K'), Tmax=(927.152,'K')), NASAPolynomial(coeffs=[0.0633435,0.0461739,-2.42575e-05,6.56223e-09,-7.8002e-13,-14341.9,22.936], Tmin=(927.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344699,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.572278212154966 [kcal/mol] +Sf298: 72.17132618633073 [cal/(mol-K)] +C 11.886845 11.98111272 11.98111272 +C 13.29957338 12.28320699 12.28320699 +C 11.40173925 10.6088493 10.6088493 +C 10.90561559 13.08780658 13.08780658 +H 11.93128292 11.95466938 11.95466938 +H 14.01327548 11.519466 11.519466 +H 13.30776753 12.31159664 12.31159664 +H 13.65708876 13.2512872 13.2512872 +H 11.34548472 10.58347776 10.58347776 +H 10.40727107 10.37864224 10.37864224 +H 12.08069962 9.8128709 9.8128709 +H 10.82114351 13.14683064 13.14683064 +H 9.90597533 12.89996292 12.89996292 +H 11.23563176 14.06520437 14.06520437 +""", +) + + +entry( + index = 250, + label = "CC(=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09369,0.0541665,-6.19781e-05,3.97427e-08,-1.05091e-11,-25573.7,37.9147], Tmin=(298.15,'K'), Tmax=(882.238,'K')), NASAPolynomial(coeffs=[2.8327,0.027298,-1.6298e-05,5.22595e-09,-7.28559e-13,-26619.5,10.0656], Tmin=(882.238,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215483,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.81348687572865 [kcal/mol] +Sf298: 67.58328104911382 [cal/(mol-K)] +O 12.7551688 9.99547706 9.99547706 +N 12.57952143 12.2558819 12.2558819 +C 10.5429398 10.77429771 10.77429771 +C 12.00232433 11.12125338 11.12125338 +H 9.92636791 11.67062003 11.67062003 +H 10.36927903 10.22688499 10.22688499 +H 10.24024391 10.12119873 10.12119873 +H 13.68005033 10.28824858 10.28824858 +H 11.90650224 13.0049659 13.0049659 +""", +) + + +entry( + index = 251, + label = "CC(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45643,0.0663675,-7.68116e-05,5.09973e-08,-1.41061e-11,-46408.6,40.2569], Tmin=(298.15,'K'), Tmax=(845.202,'K')), NASAPolynomial(coeffs=[3.32843,0.0342582,-1.98279e-05,6.05155e-09,-8.12028e-13,-47555.5,8.66483], Tmin=(845.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-387.152,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267194,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.57410703707684 [kcal/mol] +Sf298: 74.23075461398285 [cal/(mol-K)] +O 11.88484399 13.15419687 13.15419687 +O 14.04224537 11.53336605 11.53336605 +C 11.81331527 11.9065675 11.9065675 +C 10.60009699 11.10038782 11.10038782 +C 13.09170972 11.11557309 11.11557309 +H 11.70706571 12.07237314 12.07237314 +H 9.69754899 11.69072818 11.69072818 +H 10.50499049 10.16480936 10.16480936 +H 10.68835433 10.87830368 10.87830368 +H 13.11782811 10.12003769 10.12003769 +H 12.78325965 13.22104594 13.22104594 +""", +) + + +entry( + index = 252, + label = "OCOC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43818,0.0581707,-8.12028e-05,6.07446e-08,-1.81843e-11,-28341.5,35.585], Tmin=(298.15,'K'), Tmax=(803.977,'K')), NASAPolynomial(coeffs=[4.90851,0.0216177,-1.30028e-05,4.19055e-09,-5.98038e-13,-29522.7,1.74462], Tmin=(803.977,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-236.228,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189611,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.83388185038327 [kcal/mol] +Sf298: 71.3878746777745 [cal/(mol-K)] +O 12.26918815 12.09001411 12.09001411 +O 10.258235 10.91321041 10.91321041 +N 13.85729795 10.21490743 10.21490743 +C 10.88101081 11.65974352 11.65974352 +C 13.10707616 11.10740904 11.10740904 +H 10.99771514 11.13758609 11.13758609 +H 10.36443111 12.60925304 12.60925304 +H 10.55508818 9.99281707 9.99281707 +""", +) + + +entry( + index = 253, + label = "CC(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.16168,0.0764539,-8.92121e-05,5.81895e-08,-1.56774e-11,-75820.3,43.5533], Tmin=(298.15,'K'), Tmax=(865.944,'K')), NASAPolynomial(coeffs=[4.06924,0.0384306,-2.3343e-05,7.47508e-09,-1.03502e-12,-77245.7,5.02915], Tmin=(865.944,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-632.051,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292974,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -147.739549453088 [kcal/mol] +Sf298: 77.79567991771339 [cal/(mol-K)] +O 13.11219675 10.42962526 10.42962526 +O 11.93826565 11.66038485 11.66038485 +O 14.68458106 11.91503234 11.91503234 +C 12.03230339 11.4205497 11.4205497 +C 10.75163026 10.79631659 10.79631659 +C 14.36659573 10.84281945 10.84281945 +H 12.3106057 12.32473439 12.32473439 +H 10.84037557 10.54067305 10.54067305 +H 9.93114285 11.50195705 11.50195705 +H 10.53590635 9.89266955 9.89266955 +H 15.07655679 10.05442524 10.05442524 +H 12.70549683 12.1939027 12.1939027 +""", +) + + +entry( + index = 254, + label = "CCC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {7,S} {13,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {7,S} +7 C u0 p0 c0 {1,S} {3,D} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.37105,0.0872006,-0.000107541,7.35708e-08,-2.06284e-11,-74015.9,45.6864], Tmin=(298.15,'K'), Tmax=(840.607,'K')), NASAPolynomial(coeffs=[5.37395,0.0408228,-2.47719e-05,7.91911e-09,-1.10057e-12,-75654.1,0.365817], Tmin=(840.607,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-616.933,'kJ/mol'), Cp0=(0.000344788,'J/(mol*K)'), CpInf=(0.00318866,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -143.59540636735954 [kcal/mol] +Sf298: 84.66125552816513 [cal/(mol-K)] +O 15.28691457 10.51071445 10.51071445 +O 13.12025217 11.51679456 11.51679456 +O 14.16361873 10.48747047 10.48747047 +C 11.78548566 11.64058647 11.64058647 +C 10.59377805 12.0754403 12.0754403 +C 13.01899379 11.33545792 11.33545792 +C 14.20879453 10.73077775 10.73077775 +H 11.55797794 10.75961866 10.75961866 +H 12.06529289 12.40861587 12.40861587 +H 9.73648008 12.29154742 12.29154742 +H 10.30920984 11.29291767 11.29291767 +H 10.82711926 12.96851978 12.96851978 +H 15.98214852 10.12968653 10.12968653 +""", +) + + +entry( + index = 255, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.68253,0.0185575,-4.21542e-05,4.67168e-08,-1.93789e-11,-33389,0.632117], Tmin=(298.15,'K'), Tmax=(608.781,'K')), NASAPolynomial(coeffs=[4.36456,0.000934499,1.26946e-06,-8.37632e-10,1.50464e-13,-33715.6,-10.9759], Tmin=(608.781,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-276.725,'kJ/mol'), Cp0=(8.36699,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.29111668893445 [kcal/mol] +Sf298: 28.317574230960275 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.07236264 1.66931864 12.59149729 +Pt 2.90406248 1.66889372 12.59204261 +Pt 5.73731026 1.66845631 12.60349736 +Pt 1.48871602 4.11810298 12.5943483 +Pt 4.3243778 4.12013093 12.60950998 +Pt 7.14728524 4.12367508 12.61567268 +Pt 2.90405365 6.57007965 12.59863335 +Pt 5.73750208 6.56465489 12.60334621 +Pt 8.57103209 6.57153781 12.59977535 +Pt 0.16773317 0.08190671 14.91881075 +Pt 3.0134167 0.08339987 14.92174635 +Pt 5.83837722 0.07440667 14.94365776 +Pt 1.59117366 2.52777396 14.93120741 +Pt 4.4215717 2.5207915 14.93881083 +Pt 7.25877374 2.51711415 14.94497244 +Pt 2.99865826 4.98036972 14.93382818 +Pt 5.85426041 4.97930498 14.96208816 +Pt 8.68298642 4.9776173 14.94034143 +O 5.77059332 5.17434047 17.66800119 +H 4.87135933 4.87057605 17.86387489 +H 6.34850404 4.45297977 17.95824141 + + The two lowest frequencies, 7.5 and 60.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 256, + label = "NNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50665,0.0775403,-0.000108769,7.98902e-08,-2.33107e-11,-50828.2,42.0589], Tmin=(298.15,'K'), Tmax=(824.128,'K')), NASAPolynomial(coeffs=[6.83467,0.0273472,-1.74115e-05,5.98754e-09,-8.92119e-13,-52532.7,-5.83165], Tmin=(824.128,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.605,'kJ/mol'), Cp0=(0.000347557,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.8562817987204 [kcal/mol] +Sf298: 81.51000008500083 [cal/(mol-K)] +O 13.40296281 10.54645455 10.54645455 +O 15.36300723 11.38376347 11.38376347 +O 13.63771307 11.5385038 11.5385038 +N 11.67252637 10.37295562 10.37295562 +N 11.1200085 11.5541266 11.5541266 +C 14.06720551 11.1655468 11.1655468 +H 11.98539444 10.08693162 10.08693162 +H 10.77126726 11.96215028 11.96215028 +H 11.47562354 12.18902063 12.18902063 +H 15.7882321 11.84035998 11.84035998 +""", +) + + +entry( + index = 257, + label = "CNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7499,0.0634426,-8.16522e-05,5.98593e-08,-1.79802e-11,-6063.38,37.4829], Tmin=(298.15,'K'), Tmax=(795.718,'K')), NASAPolynomial(coeffs=[4.21712,0.0284154,-1.56144e-05,4.52445e-09,-5.92733e-13,-7172,5.46395], Tmin=(795.718,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-51.1476,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241231,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.29333872515717 [kcal/mol] +Sf298: 74.69783222988706 [cal/(mol-K)] +O 14.9691385 12.33375892 12.33375892 +N 11.78754512 11.14401499 11.14401499 +C 10.61475112 11.77289395 11.77289395 +C 12.96764942 11.15651694 11.15651694 +C 14.02819214 11.78686708 11.78686708 +H 10.78557432 12.84657802 12.84657802 +H 10.38129383 11.37285601 11.37285601 +H 9.749864 11.61758293 11.61758293 +H 11.57161945 10.20145588 10.20145588 +H 13.0272757 10.72915594 10.72915594 +""", +) + + +entry( + index = 258, + label = "C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.78437,0.0795587,-8.17e-05,4.83815e-08,-1.21511e-11,-21227.7,46.5261], Tmin=(298.15,'K'), Tmax=(905.492,'K')), NASAPolynomial(coeffs=[2.62988,0.0468062,-2.74436e-05,8.43524e-09,-1.12223e-12,-22570.4,11.4927], Tmin=(905.492,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-178.648,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.25111301621314 [kcal/mol] +Sf298: 78.99695584573904 [cal/(mol-K)] +O 13.27503764 12.95907515 12.95907515 +C 12.10741499 10.95065297 10.95065297 +C 10.78459906 11.6647859 11.6647859 +C 13.34505508 11.79251693 11.79251693 +C 14.65207515 11.09094159 11.09094159 +C 15.82240228 11.65716084 11.65716084 +H 12.18204438 10.60014562 10.60014562 +H 12.18597844 10.03959351 10.03959351 +H 10.70193863 11.97882536 11.97882536 +H 10.70034199 12.55904172 12.55904172 +H 9.945588 11.00481578 11.00481578 +H 14.61619504 10.07860805 10.07860805 +H 15.85653369 12.66399903 12.66399903 +H 16.76033235 11.13228072 11.13228072 +""", +) + + +entry( + index = 259, + label = "NC=CC=C", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13982,0.0727011,-8.29153e-05,5.32766e-08,-1.41346e-11,8091.69,41.9919], Tmin=(298.15,'K'), Tmax=(879.97,'K')), NASAPolynomial(coeffs=[3.76121,0.0367856,-2.1693e-05,6.89396e-09,-9.57063e-13,6701.17,4.88439], Tmin=(879.97,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(65.5455,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.78521872338091 [kcal/mol] +Sf298: 73.19351490658636 [cal/(mol-K)] +N 10.75992218 11.96112637 11.96112637 +C 13.1940645 11.87017651 11.87017651 +C 14.41591209 11.10648101 11.10648101 +C 11.98189426 11.30710402 11.30710402 +C 15.63689623 11.61508324 11.61508324 +H 14.31955459 10.03150249 10.03150249 +H 13.25756431 12.94710917 12.94710917 +H 11.89700436 10.23361097 10.23361097 +H 15.78219299 12.67696936 12.67696936 +H 16.51090324 10.98190958 10.98190958 +H 10.00767708 11.55176521 11.55176521 +H 10.77880379 12.96876116 12.96876116 +""", +) + + +entry( + index = 260, + label = "O=C=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.3176,0.0488216,-7.99709e-05,6.70909e-08,-2.19377e-11,-26978.2,29.4665], Tmin=(298.15,'K'), Tmax=(752.264,'K')), NASAPolynomial(coeffs=[5.62631,0.0119034,-6.36569e-06,1.86891e-09,-2.65126e-13,-28023.1,-2.058], Tmin=(752.264,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-224.17,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.24322542509743 [kcal/mol] +Sf298: 66.58443181582811 [cal/(mol-K)] +O 10.61362485 10.44902299 10.44902299 +O 13.99611586 10.21409589 10.21409589 +C 11.69018188 11.17202558 11.17202558 +C 12.90872081 10.65650318 10.65650318 +H 11.55066406 12.1909405 12.1909405 +H 10.1294539 10.03436561 10.03436561 +""", +) + + +entry( + index = 261, + label = "CCOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56545,0.0899279,-0.000112427,7.69141e-08,-2.14402e-11,-73033.5,46.7237], Tmin=(298.15,'K'), Tmax=(846.543,'K')), NASAPolynomial(coeffs=[5.84822,0.0407261,-2.52522e-05,8.26809e-09,-1.1693e-12,-74796.8,-1.78221], Tmin=(846.543,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-608.861,'kJ/mol'), Cp0=(0.000344824,'J/(mol*K)'), CpInf=(0.00318804,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -141.5909414373453 [kcal/mol] +Sf298: 85.7611527733593 [cal/(mol-K)] +O 12.7341391 10.70954298 10.70954298 +O 14.08982723 11.2836322 11.2836322 +O 16.08867633 11.30677256 11.30677256 +O 14.47254809 10.17662703 10.17662703 +C 11.88597444 11.66581396 11.66581396 +C 10.485186 11.07519229 11.07519229 +C 14.83513156 10.83484983 10.83484983 +H 12.21819062 11.7769849 11.7769849 +H 11.94793884 12.62845128 12.62845128 +H 9.7916579 11.75485605 11.75485605 +H 10.44417355 10.10771801 10.10771801 +H 10.16593886 10.95185837 10.95185837 +H 16.62800701 11.01234578 11.01234578 +""", +) + + +entry( + index = 262, + label = "[O-]N=[NH+]OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {9,S} +3 O u0 p2 c0 {7,D} +4 O u0 p3 c-1 {6,S} +5 N u0 p0 c+1 {1,S} {6,D} {8,S} +6 N u0 p1 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.28547,0.0810677,-0.000121209,9.15554e-08,-2.72049e-11,-49466.6,40.562], Tmin=(298.15,'K'), Tmax=(812.166,'K')), NASAPolynomial(coeffs=[8.13022,0.0248443,-1.73693e-05,6.31897e-09,-9.67607e-13,-51320.9,-12.1371], Tmin=(812.166,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.986,'kJ/mol'), Cp0=(0.000344743,'J/(mol*K)'), CpInf=(0.00215352,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.88431469930622 [kcal/mol] +Sf298: 82.21988143338807 [cal/(mol-K)] +O 13.08296244 11.41318021 11.41318021 +O 15.08559468 11.09542756 11.09542756 +O 13.37079741 11.43852457 11.43852457 +O 9.92335132 10.56073188 10.56073188 +N 11.70358245 11.57850153 11.57850153 +N 11.03696847 10.37943257 10.37943257 +C 13.81335599 11.3170156 11.3170156 +H 11.48611664 12.34011193 12.34011193 +H 15.60998317 11.04525985 11.04525985 +""", +) + + +entry( + index = 263, + label = "OCON=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37347,0.0654586,-8.04291e-05,5.46664e-08,-1.51911e-11,-22702.1,39.9688], Tmin=(298.15,'K'), Tmax=(848.675,'K')), NASAPolynomial(coeffs=[4.07274,0.0303586,-1.83835e-05,5.92121e-09,-8.30138e-13,-23965.8,5.26783], Tmin=(848.675,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.986,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241239,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.545571693880646 [kcal/mol] +Sf298: 73.80002034970157 [cal/(mol-K)] +O 12.26796371 11.04314973 11.04314973 +O 10.08662578 11.13925612 11.13925612 +N 13.3477812 11.82641518 11.82641518 +C 11.15904306 11.93232441 11.93232441 +C 14.37124378 11.10442439 11.10442439 +H 11.43062325 12.56599216 12.56599216 +H 10.93770824 12.53430732 12.53430732 +H 15.24732709 11.62620709 11.62620709 +H 14.38662828 10.0242341 10.0242341 +H 9.74659833 10.65447596 10.65447596 +""", +) + + +entry( + index = 264, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56212,0.0424526,-4.4653e-05,2.60715e-08,-6.3684e-12,729.475,9.74664], Tmin=(298.15,'K'), Tmax=(917.607,'K')), NASAPolynomial(coeffs=[1.42502,0.0250732,-1.6245e-05,5.43357e-09,-7.46014e-13,-2.29747,-9.14641], Tmin=(917.607,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.90913,'kJ/mol'), Cp0=(0.000214865,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9916597552657493 [kcal/mol] +Sf298: 11.994070259987714 [cal/(mol-K)] +43 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01014348 1.65695075 12.66378901 +Pt 2.82532381 1.63290572 12.56593639 +Pt 5.70344899 1.6543126 12.62031008 +Pt 1.45044561 4.0910376 12.57815063 +Pt 4.28290219 4.11550317 12.62043605 +Pt 7.09129627 4.09642713 12.63948962 +Pt 2.85541398 6.55436646 12.6091607 +Pt 5.6750908 6.52147109 12.66420142 +Pt 8.51344133 6.56905284 12.57805812 +Pt 0.05632756 0.03508596 14.97307518 +Pt 2.87968307 0.02564016 14.94378426 +Pt 5.72663594 0.04122258 14.94654398 +Pt 1.4593627 2.486159 14.94320926 +Pt 4.22992209 2.44635769 14.84612113 +Pt 7.1154313 2.51461309 15.1504161 +Pt 2.89631131 4.94404422 14.94667043 +Pt 5.73335804 4.90783994 15.15330043 +Pt 8.61839532 4.97926957 14.85787319 +C 5.61136704 3.23685187 17.73701472 +C 5.87050496 3.38528334 19.05363091 +C 6.50328874 3.75395283 16.70686237 +H 4.70624767 2.71445347 17.43443536 +H 5.19726963 2.99544068 19.80690314 +H 6.76013528 3.89901325 19.40166415 +H 7.37031258 4.25394582 17.14886635 +""", +) + + +entry( + index = 265, + label = "NOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5101,0.0523459,-6.76789e-05,4.81729e-08,-1.38868e-11,-4.51898,35.7467], Tmin=(298.15,'K'), Tmax=(827.683,'K')), NASAPolynomial(coeffs=[3.73504,0.0221643,-1.29806e-05,4.11515e-09,-5.79169e-13,-1038.31,6.79864], Tmin=(827.683,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.847244,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189599,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.112740112257585 [kcal/mol] +Sf298: 68.43526849383532 [cal/(mol-K)] +O 12.43971907 10.19482913 10.19482913 +N 13.58795756 11.12053222 11.12053222 +N 11.07935902 12.04291754 12.04291754 +C 11.23171756 10.7915642 10.7915642 +H 10.46485186 10.02055344 10.02055344 +H 13.15457565 12.04184158 12.04184158 +H 14.01861062 10.89382473 10.89382473 +H 10.09712094 12.29671487 12.29671487 +""", +) + + +entry( + index = 266, + label = "O=NC(=O)C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72734,0.0594607,-9.03933e-05,7.42023e-08,-2.4247e-11,-15224.1,33.0505], Tmin=(298.15,'K'), Tmax=(746.347,'K')), NASAPolynomial(coeffs=[5.6819,0.0197542,-1.05974e-05,2.93047e-09,-3.75114e-13,-16330.1,-0.52765], Tmin=(746.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.537,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189535,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.34617236368806 [kcal/mol] +Sf298: 74.56408237946196 [cal/(mol-K)] +O 12.10809644 12.96831466 12.96831466 +O 13.67962621 10.23679999 10.23679999 +N 13.23477881 11.09467007 11.09467007 +C 10.8052137 10.90180417 10.90180417 +C 11.99048019 11.7832569 11.7832569 +H 11.06242115 10.1511835 10.1511835 +H 9.95292537 11.49282836 11.49282836 +H 10.56183142 10.36172169 10.36172169 +""", +) + + +entry( + index = 267, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.24784,0.0395326,-3.64592e-05,1.97007e-08,-4.65982e-12,-3818.65,12.1831], Tmin=(298.15,'K'), Tmax=(904.063,'K')), NASAPolynomial(coeffs=[1.39112,0.0278561,-1.70849e-05,5.41319e-09,-7.08733e-13,-4295.78,-0.28204], Tmin=(904.063,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.7128,'kJ/mol'), Cp0=(8.31452,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.405475997520934 [kcal/mol] +Sf298: 30.603999440970536 [cal/(mol-K)] +44 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04605691 1.67113731 12.57992958 +Pt 2.79202609 1.66640606 12.59022435 +Pt 5.61261993 1.67134802 12.58917726 +Pt 1.37126187 4.11554672 12.57580643 +Pt 4.22207536 4.1378061 12.65637747 +Pt 7.00873977 4.13146503 12.62860846 +Pt 2.78463886 6.57220922 12.59003953 +Pt 5.61320813 6.55063672 12.65414376 +Pt 8.44352934 6.57511112 12.58618641 +Pt -0.11306165 0.08878504 14.91177358 +Pt 2.71930484 0.09137992 14.93807026 +Pt 5.5500464 0.08403104 14.91444533 +Pt 1.30319152 2.53269587 14.916381 +Pt 4.13069517 2.53236197 14.94026158 +Pt 6.96819476 2.52158559 14.91027512 +Pt 2.71521428 4.98193843 14.91125153 +Pt 5.57472702 4.97741621 15.21544508 +Pt 8.39875012 4.99012561 14.88923348 +C 4.51730317 5.53843063 17.9884174 +C 6.79476951 4.52306234 17.8753181 +C 5.70729124 4.990228 17.24261592 +H 3.61710154 4.94597459 17.79658621 +H 4.29464477 6.56983666 17.69880018 +H 4.72141231 5.52046912 19.06471815 +H 6.83133005 4.55050218 18.96337851 +H 7.66473702 4.10933671 17.38091327 + + The two lowest frequencies, 0.0 and 60.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 268, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01926,0.0545869,-7.54393e-05,5.80175e-08,-1.80857e-11,-8897.95,34.0601], Tmin=(298.15,'K'), Tmax=(772.248,'K')), NASAPolynomial(coeffs=[4.24545,0.0221383,-1.24128e-05,3.60889e-09,-4.72331e-13,-9865.55,5.45543], Tmin=(772.248,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.3127,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.17332443972723 [kcal/mol] +Sf298: 71.43907567608424 [cal/(mol-K)] +O 11.37972473 13.12478466 13.12478466 +N 14.41642913 11.15526394 11.15526394 +C 11.92794193 10.77797316 10.77797316 +C 11.03255419 12.02253622 12.02253622 +C 13.31279521 10.99557179 10.99557179 +H 11.46682241 10.02049999 10.02049999 +H 11.88751829 10.36647206 10.36647206 +H 9.99384455 11.80916945 11.80916945 +""", +) + + +entry( + index = 269, + label = "C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8319,0.0677133,-7.72919e-05,4.95176e-08,-1.31165e-11,22225,40.9281], Tmin=(298.15,'K'), Tmax=(879.104,'K')), NASAPolynomial(coeffs=[3.45254,0.0345673,-2.07338e-05,6.62552e-09,-9.18399e-13,20944.3,6.72368], Tmin=(879.104,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(183.196,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267175,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.69805848194817 [kcal/mol] +Sf298: 72.04604392910974 [cal/(mol-K)] +C 14.09053709 11.0510319 11.0510319 +C 12.89277225 11.64664849 11.64664849 +C 15.33688904 11.50122284 11.50122284 +C 10.45950463 10.75470784 10.75470784 +C 11.66844425 11.20491655 11.20491655 +H 13.93248734 10.18726235 10.18726235 +H 13.02880567 12.51764511 12.51764511 +H 16.19054167 11.02061611 11.02061611 +H 15.53330115 12.36130174 12.36130174 +H 9.84155835 11.1105966 11.1105966 +H 10.0194617 10.01046745 10.01046745 +""", +) + + +entry( + index = 270, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.19424,0.0403237,-3.26103e-05,1.29632e-08,-1.69785e-12,-4751.62,16.4777], Tmin=(298.15,'K'), Tmax=(903.986,'K')), NASAPolynomial(coeffs=[1.28766,0.0281171,-1.7666e-05,5.85838e-09,-8.16051e-13,-5511.9,-0.692249], Tmin=(903.986,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.3573,'kJ/mol'), Cp0=(8.31479,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.706299130575994 [kcal/mol] +Sf298: 29.125277977837317 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00165448 1.67335054 12.6434377 +Pt 2.84401786 1.65742388 12.58510153 +Pt 5.6944695 1.67564245 12.63694546 +Pt 1.42843664 4.1145538 12.60505776 +Pt 4.25815668 4.11252102 12.6003002 +Pt 7.09436063 4.09659523 12.6487909 +Pt 2.84165898 6.56790986 12.60446382 +Pt 5.67229929 6.56229718 12.58261296 +Pt 8.50885786 6.5663844 12.59219553 +Pt 0.04369627 0.05222197 14.92907892 +Pt 2.8582683 0.05850891 14.92770266 +Pt 5.68165058 0.05922738 14.93878952 +Pt 1.45328141 2.51076244 14.93671211 +Pt 4.26203861 2.51672462 14.92912937 +Pt 7.106161 2.5028862 15.15635442 +Pt 2.85604031 4.96443914 14.94851945 +Pt 5.68589859 4.97414463 14.93053053 +Pt 8.52454519 4.96567488 14.94250836 +C 6.30500066 1.37057998 17.77461251 +C 7.09030145 2.50914741 17.28019654 +C 5.01081187 1.44519483 18.16018367 +H 6.81939131 0.4149641 17.85215481 +H 8.14637123 2.45239477 17.5463475 +H 6.66541398 3.47762855 17.547159 +H 4.47992659 0.57602981 18.52938325 +H 4.46093393 2.38071316 18.12450517 + + The two lowest frequencies, 36.3 and 79.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 271, + label = "[Pt]=CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39118,0.046453,-5.19088e-05,2.98738e-08,-6.88966e-12,5798.44,11.733], Tmin=(298.15,'K'), Tmax=(1008.73,'K')), NASAPolynomial(coeffs=[2.99267,0.0211339,-1.42517e-05,4.98161e-09,-7.19325e-13,4510.76,-19.1197], Tmin=(1008.73,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.3809,'kJ/mol'), Cp0=(5.26451e-11,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.813975447804774 [kcal/mol] +Sf298: 8.348664361423506 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03118314 1.65751652 12.64638427 +Pt 2.81875561 1.63432783 12.56235734 +Pt 5.69612816 1.64102517 12.63487496 +Pt 1.46254706 4.10430168 12.61330703 +Pt 4.2665834 4.10721002 12.61102525 +Pt 7.09969229 4.08810896 12.62928134 +Pt 2.85280953 6.51709465 12.66100395 +Pt 5.6567184 6.52217152 12.65387511 +Pt 8.51400017 6.5643608 12.57711019 +Pt 0.00934976 0.08571913 14.96890404 +Pt 2.85768346 0.03588327 14.90216124 +Pt 5.71687946 0.01407076 14.96342059 +Pt 1.39820464 2.46426059 14.91201158 +Pt 4.22076417 2.40516321 14.8732951 +Pt 7.08971266 2.49960683 15.23527968 +Pt 2.87259026 4.95157963 15.21854419 +Pt 5.81386811 4.96536881 15.08630568 +Pt 8.62916123 4.97224448 14.8688357 +C 5.07968289 3.67268737 17.37298837 +C 6.46003487 3.76607655 16.70029944 +C 4.29249077 3.93855393 16.10833252 +H 4.84940378 2.71312989 17.85163569 +H 4.96270425 4.47479022 18.11306193 +H 7.26834138 4.15117589 17.32341261 +""", +) + + +entry( + index = 272, + label = "O=CCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7696,0.0796568,-8.18025e-05,4.84544e-08,-1.21846e-11,-46592.3,47.2904], Tmin=(298.15,'K'), Tmax=(903.638,'K')), NASAPolynomial(coeffs=[2.60331,0.0470207,-2.76287e-05,8.48772e-09,-1.12753e-12,-47924.8,12.4674], Tmin=(903.638,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-389.525,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.63999919413135 [kcal/mol] +Sf298: 80.73326334757813 [cal/(mol-K)] +O 13.26529701 12.95610557 12.95610557 +O 10.32179309 14.01590722 14.01590722 +C 12.06487695 10.98741729 10.98741729 +C 10.90658852 11.67598291 11.67598291 +C 13.38809285 11.73097973 11.73097973 +C 10.52353221 13.03383556 13.03383556 +H 12.19833407 9.9825945 9.9825945 +H 11.81661291 10.86545667 10.86545667 +H 10.0115565 11.04502946 11.04502946 +H 11.11885315 11.78306149 11.78306149 +H 13.62255644 11.94421279 11.94421279 +H 14.19809762 11.11607299 11.11607299 +H 10.39063489 13.07746612 13.07746612 +H 13.94164193 13.57755424 13.57755424 +""", +) + + +entry( + index = 273, + label = "O=NN[NH+]=N[O-]", + molecule = """ +1 O u0 p3 c-1 {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p0 c+1 {3,S} {6,D} {8,S} +5 N u0 p1 c0 {2,D} {3,S} +6 N u0 p1 c0 {1,S} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.67799,0.0709952,-0.000108174,8.33971e-08,-2.52526e-11,19129.8,37.8177], Tmin=(298.15,'K'), Tmax=(799.897,'K')), NASAPolynomial(coeffs=[7.34583,0.020872,-1.41849e-05,5.0666e-09,-7.72297e-13,17526.2,-8.30383], Tmin=(799.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(158.617,'kJ/mol'), Cp0=(0.000344868,'J/(mol*K)'), CpInf=(0.00189596,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.10033194736828 [kcal/mol] +Sf298: 78.69397848572758 [cal/(mol-K)] +O 9.92351687 12.0630969 12.0630969 +O 13.24788642 10.34187082 10.34187082 +N 12.09585312 10.9699166 10.9699166 +N 11.0844019 11.45408073 11.45408073 +N 13.21712593 10.39444124 10.39444124 +N 9.95570008 12.01427317 12.01427317 +H 11.96669535 11.06995675 11.06995675 +H 11.21235632 11.35013747 11.35013747 +""", +) + + +entry( + index = 274, + label = "CC(N=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37725,0.0676546,-8.08439e-05,5.52057e-08,-1.56154e-11,-4628.19,39.8548], Tmin=(298.15,'K'), Tmax=(832.128,'K')), NASAPolynomial(coeffs=[3.7374,0.0334583,-1.92076e-05,5.8303e-09,-7.82861e-13,-5812.38,6.8374], Tmin=(832.128,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-39.6607,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267116,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.443026692485401 [kcal/mol] +Sf298: 74.8022386772907 [cal/(mol-K)] +O 11.51386941 13.06254141 13.06254141 +N 13.19305869 11.65070371 11.65070371 +N 14.17985505 11.00395684 11.00395684 +C 11.99501543 11.73298468 11.73298468 +C 10.90118604 10.83804687 10.83804687 +H 12.30142504 11.40782658 11.40782658 +H 11.20942857 9.79229484 9.79229484 +H 10.68864068 11.11907724 11.11907724 +H 9.99623104 10.96301575 10.96301575 +H 12.23698639 13.65334577 13.65334577 +H 14.02476933 10.59350808 10.59350808 +""", +) + + +entry( + index = 275, + label = "O=NNOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63526,0.0683083,-0.00010154,7.74302e-08,-2.33325e-11,-23419.4,37.1492], Tmin=(298.15,'K'), Tmax=(801.181,'K')), NASAPolynomial(coeffs=[6.65885,0.0219004,-1.46429e-05,5.11333e-09,-7.63972e-13,-24908.5,-5.62816], Tmin=(801.181,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.198,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00189622,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.57093035097348 [kcal/mol] +Sf298: 76.74618777320819 [cal/(mol-K)] +O 12.37922483 11.71692008 11.71692008 +O 13.31531426 10.59735044 10.59735044 +O 10.48036348 9.85988275 9.85988275 +N 11.18125285 11.91636106 11.91636106 +N 10.18767644 10.98814343 10.98814343 +C 13.35429626 10.98542458 10.98542458 +H 10.8432174 12.86517211 12.86517211 +H 14.16653188 10.84721327 10.84721327 +""", +) + + +entry( + index = 276, + label = "CN=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13618,0.0812008,-0.000101567,6.97555e-08,-1.9499e-11,2270.19,42.9573], Tmin=(298.15,'K'), Tmax=(846.32,'K')), NASAPolynomial(coeffs=[5.33688,0.0364193,-2.21822e-05,7.21042e-09,-1.01992e-12,667.041,-1.16231], Tmin=(846.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(17.3971,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.701420339345388 [kcal/mol] +Sf298: 78.80871376366713 [cal/(mol-K)] +O 11.35378256 10.12419312 10.12419312 +N 13.96199633 11.86119695 11.86119695 +N 13.30191677 11.24049059 11.24049059 +C 15.40329952 11.84396818 11.84396818 +C 11.88568731 11.2959587 11.2959587 +C 11.20283168 12.36349734 12.36349734 +H 15.66608852 11.25004619 11.25004619 +H 15.90094181 11.46102522 11.46102522 +H 15.72752676 12.88089182 12.88089182 +H 11.74033919 13.2312836 13.2312836 +H 10.1213704 12.39067464 12.39067464 +H 10.39251235 10.16048098 10.16048098 +""", +) + + +entry( + index = 277, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45164,0.0331251,-3.85673e-05,2.90373e-08,-9.26226e-12,-1388.57,28.8469], Tmin=(298.15,'K'), Tmax=(755.075,'K')), NASAPolynomial(coeffs=[1.51833,0.0173917,-7.31207e-06,1.44155e-09,-1.25498e-13,-1837.08,15.3529], Tmin=(755.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.9556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2671425187267917 [kcal/mol] +Sf298: 57.576238307379015 [cal/(mol-K)] +N 11.88116957 10.99620354 10.99620354 +C 10.43073646 10.95587628 10.95587628 +H 9.9503422 10.37477824 10.37477824 +H 10.03555709 11.97234465 11.97234465 +H 10.1376973 10.52648464 10.52648464 +H 12.27226909 10.06075734 10.06075734 +H 12.34665292 11.53738735 11.53738735 +""", +) + + +entry( + index = 278, + label = "CCC=C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54126,0.0903067,-8.2252e-05,4.53889e-08,-1.10456e-11,-6878.61,51.2084], Tmin=(298.15,'K'), Tmax=(911.242,'K')), NASAPolynomial(coeffs=[1.26941,0.0604113,-3.30424e-05,9.38804e-09,-1.16897e-12,-8119.88,18.9837], Tmin=(911.242,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.7537,'kJ/mol'), Cp0=(0.000344776,'J/(mol*K)'), CpInf=(0.00448128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.256714379340137 [kcal/mol] +Sf298: 86.00057419507846 [cal/(mol-K)] +C 10.84882888 13.70064902 13.70064902 +C 11.2551703 15.16920878 15.16920878 +C 13.74873854 11.08276206 11.08276206 +C 12.05748078 11.33496523 11.33496523 +C 12.56303785 11.82574614 11.82574614 +C 12.0065956 12.84995405 12.84995405 +H 10.39530723 13.30094419 13.30094419 +H 10.06826244 13.6772024 13.6772024 +H 10.38900187 15.77713054 15.77713054 +H 11.99249344 15.24431904 15.24431904 +H 11.69939609 15.6002372 15.6002372 +H 14.06693911 11.49784099 11.49784099 +H 13.51554793 10.02176174 10.02176174 +H 14.5992102 11.122719 11.122719 +H 12.59033762 10.4359613 10.4359613 +H 12.19812037 12.08584238 12.08584238 +H 10.99235199 11.09286281 11.09286281 +H 12.44221483 13.13035333 13.13035333 +""", +) + + +entry( + index = 279, + label = "O=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.812701,0.0309296,-2.84377e-05,1.45104e-08,-3.16908e-12,-26771.6,11.3997], Tmin=(298.15,'K'), Tmax=(965.626,'K')), NASAPolynomial(coeffs=[1.39566,0.0217815,-1.42269e-05,4.69912e-09,-6.28891e-13,-27198.1,0.822919], Tmin=(965.626,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-223.404,'kJ/mol'), Cp0=(8.31567,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.39751556236484 [kcal/mol] +Sf298: 29.501527254957175 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0301417 1.66843513 12.58405118 +Pt 2.87887278 1.68014903 12.63516953 +Pt 5.67629049 1.68786804 12.64741908 +Pt 1.44670832 4.11990494 12.58935332 +Pt 4.28086572 4.10202364 12.64640807 +Pt 7.10712389 4.12217912 12.59709366 +Pt 2.85751764 6.57280866 12.58367085 +Pt 5.69036073 6.57287414 12.58029601 +Pt 8.52586796 6.57335427 12.5860814 +Pt 0.07228887 0.08081068 14.91543517 +Pt 2.89651919 0.06712273 14.90669089 +Pt 5.74439299 0.07209017 14.91786089 +Pt 1.46441218 2.53734863 14.92444076 +Pt 4.30580231 2.5200962 15.15227104 +Pt 7.16083963 2.53239353 14.92784942 +Pt 2.90174112 4.99105165 14.91961212 +Pt 5.73873887 4.99245152 14.92410036 +Pt 8.56712992 4.98731501 14.92112113 +O 3.08855105 0.68696356 18.20963649 +C 4.33899027 2.50912831 17.26355908 +C 3.11292685 1.83013242 17.77839655 +H 4.3630432 3.5635207 17.55338334 +H 5.24304163 1.98166995 17.57090783 +H 2.1854638 2.44874378 17.771784 + + The two lowest frequencies, 3.8 and 58.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 280, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4136,0.020382,-2.7529e-05,1.80651e-08,-4.58202e-12,-3922.41,4.36024], Tmin=(298.15,'K'), Tmax=(956.159,'K')), NASAPolynomial(coeffs=[2.20537,0.00524297,-3.7802e-06,1.50732e-09,-2.52936e-13,-4614.49,-12.9371], Tmin=(956.159,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-33.3321,'kJ/mol'), Cp0=(1.00622e-20,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.249395070976815 [kcal/mol] +Sf298: 2.600568885507647 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02862927 1.66705673 12.62444873 +Pt 2.88761768 1.66714521 12.62267241 +Pt 5.70568605 1.66871506 12.63809475 +Pt 1.45533858 4.10635624 12.59038295 +Pt 4.29806648 4.10690286 12.63803328 +Pt 7.11376213 4.10711888 12.64261965 +Pt 2.87505388 6.56379837 12.59101544 +Pt 5.70495826 6.54722281 12.62430535 +Pt 8.53082427 6.56296522 12.59028136 +Pt 0.0855114 0.04968482 14.93782485 +Pt 2.91639854 0.04470555 14.93663325 +Pt 5.74372479 0.0115359 14.92447643 +Pt 1.49661579 2.50348075 14.93662783 +Pt 4.2865476 2.47512528 15.0944063 +Pt 7.192858 2.47404846 15.09751086 +Pt 2.88169146 4.96857216 14.92440517 +Pt 5.73893652 4.99261672 15.09772562 +Pt 8.60727257 4.96947243 14.92869224 +C 5.73955479 3.31497848 16.16871905 +H 5.73713865 3.31326312 17.26349889 +""", +) + + +entry( + index = 281, + label = "N=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.6053,0.0585369,-7.99811e-05,5.84074e-08,-1.71094e-11,-4349.07,35.9944], Tmin=(298.15,'K'), Tmax=(817.585,'K')), NASAPolynomial(coeffs=[4.73783,0.0226081,-1.40584e-05,4.6492e-09,-6.69943e-13,-5549.7,2.0475], Tmin=(817.585,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.8821,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189556,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.2094480240908885 [kcal/mol] +Sf298: 70.59735495460386 [cal/(mol-K)] +O 10.8577368 13.1496164 13.1496164 +N 14.22930346 11.73437492 11.73437492 +C 11.82058538 10.96049732 10.96049732 +C 10.73145503 11.93794607 11.93794607 +C 13.09535951 11.33727823 11.33727823 +H 11.58065974 9.9059025 9.9059025 +H 9.72599188 11.46946949 11.46946949 +H 14.85008879 11.8986518 11.8986518 +""", +) + + +entry( + index = 282, + label = "[O-]N=[NH+]OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {8,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60165,0.0684204,-0.000102143,7.82069e-08,-2.3652e-11,-23431.5,36.9019], Tmin=(298.15,'K'), Tmax=(798.715,'K')), NASAPolynomial(coeffs=[6.71961,0.0217416,-1.44842e-05,5.04417e-09,-7.53087e-13,-24920.6,-5.97332], Tmin=(798.715,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.266,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.57292646882645 [kcal/mol] +Sf298: 76.66090687856966 [cal/(mol-K)] +O 12.23009024 11.9379428 11.9379428 +O 13.20894289 11.0764263 11.0764263 +O 10.44891552 10.02643213 10.02643213 +N 11.0143461 12.14720058 12.14720058 +N 10.08278702 11.16585124 11.16585124 +C 13.23738138 11.33908844 11.33908844 +H 10.62152052 13.05631754 13.05631754 +H 14.06132802 11.16251904 11.16251904 +""", +) + + +entry( + index = 283, + label = "NONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56991,0.0632755,-9.11343e-05,7.04749e-08,-2.15984e-11,22524.2,35.4463], Tmin=(298.15,'K'), Tmax=(794.209,'K')), NASAPolynomial(coeffs=[5.83,0.0209698,-1.1233e-05,3.40516e-09,-4.86346e-13,21189.9,-3.14307], Tmin=(794.209,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(186.721,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.47990323946444 [kcal/mol] +Sf298: 71.92468540534651 [cal/(mol-K)] +O 13.16302263 10.80434305 10.80434305 +N 11.92088161 10.82563015 10.82563015 +N 11.17653153 11.97072542 11.97072542 +N 14.15578173 11.57260971 11.57260971 +H 11.48595882 10.00092884 10.00092884 +H 10.83204202 12.40798172 12.40798172 +H 10.43259579 11.80645783 11.80645783 +H 14.45540309 12.26849264 12.26849264 +H 14.92934477 10.91953289 10.91953289 +""", +) + + +entry( + index = 284, + label = "COCOOC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u0 p2 c0 {2,S} {8,S} +4 O u0 p2 c0 {8,S} {14,S} +5 O u0 p2 c0 {8,D} +6 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {4,S} {5,D} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.81775,0.0993633,-0.000126552,8.8047e-08,-2.4943e-11,-88311.6,48.7352], Tmin=(298.15,'K'), Tmax=(834.757,'K')), NASAPolynomial(coeffs=[6.67881,0.0442741,-2.75604e-05,8.98943e-09,-1.26621e-12,-90230.9,-4.65263], Tmin=(834.757,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-735.856,'kJ/mol'), Cp0=(0.00034475,'J/(mol*K)'), CpInf=(0.0034451,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -171.47562927926575 [kcal/mol] +Sf298: 91.42473843954978 [cal/(mol-K)] +O 11.81239098 11.84481751 11.84481751 +O 13.85709699 10.76912639 10.76912639 +O 14.56141038 11.78652252 11.78652252 +O 16.45545169 12.73385097 12.73385097 +O 16.40173628 11.18179964 11.18179964 +C 12.54898193 10.71703514 10.71703514 +C 10.58195116 11.99633609 11.99633609 +C 15.87121405 11.81707126 11.81707126 +H 12.17335897 9.79161753 9.79161753 +H 12.54821547 10.62388458 10.62388458 +H 10.75571963 12.07902013 12.07902013 +H 10.12718849 12.91498115 12.91498115 +H 9.89968654 11.15788706 11.15788706 +H 17.38536132 12.77729892 12.77729892 +""", +) + + +entry( + index = 285, + label = "CC(=C)C#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80982,0.0629667,-8.01335e-05,5.81252e-08,-1.72916e-11,11503,37.2909], Tmin=(298.15,'K'), Tmax=(802.044,'K')), NASAPolynomial(coeffs=[4.09509,0.0285305,-1.5731e-05,4.59388e-09,-6.05843e-13,10395.4,5.50177], Tmin=(802.044,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(94.843,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241236,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.557692789083006 [kcal/mol] +Sf298: 73.4624882540304 [cal/(mol-K)] +N 11.68647015 14.14617151 14.14617151 +C 11.23237135 11.24056064 11.24056064 +C 10.85144376 11.7470676 11.7470676 +C 10.13744536 11.05050696 11.05050696 +C 11.30259683 13.06864481 13.06864481 +H 10.82771228 11.89291453 11.89291453 +H 12.31857626 11.23388464 11.23388464 +H 10.85456332 10.23044926 10.23044926 +H 9.89014901 11.46220255 11.46220255 +H 9.78266544 10.05310953 10.05310953 +""", +) + + +entry( + index = 286, + label = "CC=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.76021,0.0827171,-8.99678e-05,5.59904e-08,-1.46054e-11,-40840,46.8485], Tmin=(298.15,'K'), Tmax=(884.174,'K')), NASAPolynomial(coeffs=[3.47857,0.0454437,-2.67314e-05,8.30875e-09,-1.12298e-12,-42296.9,8.11564], Tmin=(884.174,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.591,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.04922371085257 [kcal/mol] +Sf298: 81.17580827068784 [cal/(mol-K)] +O 11.92223736 10.30161859 10.30161859 +O 10.67563669 12.0817168 12.0817168 +C 10.97320096 10.69905559 10.69905559 +C 15.24766545 11.71449818 11.71449818 +C 13.76784212 11.48667477 11.48667477 +C 13.24824408 10.63397382 10.63397382 +H 11.35669801 10.48335093 10.48335093 +H 10.08947729 10.09653988 10.09653988 +H 15.81223863 11.09031149 11.09031149 +H 15.60032196 11.49064959 11.49064959 +H 15.50562484 12.76028074 12.76028074 +H 13.12309303 12.06123768 12.06123768 +H 13.86524475 10.08377972 10.08377972 +H 10.23499069 12.29001577 12.29001577 +""", +) + + +entry( + index = 287, + label = "NC=CN", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99342,0.0636038,-8.304e-05,6.03941e-08,-1.77351e-11,8438.52,37.2346], Tmin=(298.15,'K'), Tmax=(818.48,'K')), NASAPolynomial(coeffs=[4.70055,0.0260044,-1.41361e-05,4.27337e-09,-5.94182e-13,7178.99,1.65643], Tmin=(818.48,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.2311,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241246,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.3729624307987 [kcal/mol] +Sf298: 71.4309482270336 [cal/(mol-K)] +N 14.31522291 10.99976931 10.99976931 +N 10.57740935 10.69639455 10.69639455 +C 12.96121922 10.92850861 10.92850861 +C 11.93398381 10.73265348 10.73265348 +H 12.77865069 11.04260044 11.04260044 +H 12.11905749 10.65617035 10.65617035 +H 14.90172913 11.52745388 11.52745388 +H 14.73688699 10.08176084 10.08176084 +H 10.41887488 10.56231479 10.56231479 +H 10.02097902 10.04539861 10.04539861 +""", +) + + +entry( + index = 288, + label = "CC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3512,0.0598446,-8.06952e-05,6.10906e-08,-1.88151e-11,-2751.19,35.8794], Tmin=(298.15,'K'), Tmax=(779.881,'K')), NASAPolynomial(coeffs=[4.41446,0.025145,-1.39578e-05,4.04374e-09,-5.28816e-13,-3806.51,4.92075], Tmin=(779.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.3555,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215428,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.771865651141395 [kcal/mol] +Sf298: 73.99732782993254 [cal/(mol-K)] +O 11.4399695 13.03523581 13.03523581 +N 13.01482282 11.88746513 11.88746513 +N 13.77454045 11.13389253 11.13389253 +C 10.70506124 10.98130754 10.98130754 +C 11.67834425 12.04688462 12.04688462 +H 9.69939549 11.25390187 11.25390187 +H 11.00044886 10.03453194 10.03453194 +H 10.74321879 10.83775771 10.83775771 +H 14.68887647 11.14444574 11.14444574 +""", +) + + +entry( + index = 289, + label = "CCCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {15,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.412,0.0902059,-9.61892e-05,5.79498e-08,-1.46274e-11,-81841.4,50.7127], Tmin=(298.15,'K'), Tmax=(906.558,'K')), NASAPolynomial(coeffs=[3.57886,0.0505374,-3.05563e-05,9.68666e-09,-1.3186e-12,-83471.6,8.21853], Tmin=(906.558,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-682.889,'kJ/mol'), Cp0=(0.000344719,'J/(mol*K)'), CpInf=(0.00370507,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -159.35403928870406 [kcal/mol] +Sf298: 85.39560792493484 [cal/(mol-K)] +O 13.03112127 12.09998154 12.09998154 +O 15.04648833 12.91874661 12.91874661 +O 14.48298635 11.16633756 11.16633756 +C 11.13020001 11.73807831 11.73807831 +C 11.96485444 11.17681183 11.17681183 +C 10.37547942 13.02547902 13.02547902 +C 14.2002589 11.97065745 11.97065745 +H 10.41773506 10.95418912 10.95418912 +H 11.77697399 11.89418783 11.89418783 +H 11.37018554 11.06956335 11.06956335 +H 12.41319498 10.22008886 10.22008886 +H 11.0622369 13.82554776 13.82554776 +H 9.78865778 13.37186619 13.37186619 +H 9.68630718 12.867037 12.867037 +H 15.88115325 12.80243805 12.80243805 +""", +) + + +entry( + index = 290, + label = "CC=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.92925,0.0884063,-7.47405e-05,3.72248e-08,-8.17195e-12,-5667.31,53.217], Tmin=(298.15,'K'), Tmax=(985.89,'K')), NASAPolynomial(coeffs=[0.643316,0.0617382,-3.41636e-05,9.78483e-09,-1.21338e-12,-6963.2,21.602], Tmin=(985.89,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.1242,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00448083,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.144695261185786 [kcal/mol] +Sf298: 85.00520755859196 [cal/(mol-K)] +C 14.97900498 12.69330179 12.69330179 +C 13.74484906 12.20019646 12.20019646 +C 15.68932904 13.85863605 13.85863605 +C 10.70443006 11.94016874 11.94016874 +C 13.06961057 11.02128619 11.02128619 +C 11.79447609 10.90974106 10.90974106 +H 15.67723069 11.85912156 11.85912156 +H 14.6645024 12.99578993 12.99578993 +H 14.07072446 11.91158355 11.91158355 +H 13.04747918 13.03199089 13.03199089 +H 15.02038314 14.71708236 14.71708236 +H 16.02996849 13.57554659 13.57554659 +H 16.561408 14.18693924 14.18693924 +H 11.05060007 12.90452356 12.90452356 +H 9.89725465 11.59868796 11.59868796 +H 10.25161729 12.0996714 12.0996714 +H 13.71279295 10.15530223 10.15530223 +H 11.49155096 9.96192499 9.96192499 +""", +) + + +entry( + index = 291, + label = "C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45568,0.05563,-5.71748e-05,3.35921e-08,-8.30732e-12,9047.64,39.1022], Tmin=(298.15,'K'), Tmax=(922.222,'K')), NASAPolynomial(coeffs=[1.98102,0.0320493,-1.88212e-05,5.86687e-09,-7.9153e-13,8044.86,13.3134], Tmin=(922.222,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.6196,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.963279991870998 [kcal/mol] +Sf298: 67.0362066565494 [cal/(mol-K)] +C 13.27638148 11.90140101 11.90140101 +C 12.08386081 11.0802766 11.0802766 +C 14.5285918 11.4500082 11.4500082 +C 10.83328404 11.53591493 11.53591493 +H 13.11735951 12.95212444 12.95212444 +H 12.23867638 10.028822 10.028822 +H 14.72601005 10.40974007 10.40974007 +H 15.38604769 12.10356642 12.10356642 +H 10.64064219 12.57694717 12.57694717 +H 9.97294878 10.88627235 10.88627235 +""", +) + + +entry( + index = 292, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53172,0.0699956,-8.82957e-05,6.04667e-08,-1.68421e-11,-71299.3,41.6106], Tmin=(298.15,'K'), Tmax=(846.972,'K')), NASAPolynomial(coeffs=[4.65225,0.0313436,-1.98397e-05,6.58163e-09,-9.36291e-13,-72685.6,3.48723], Tmin=(846.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-594.061,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.92841017211785 [kcal/mol] +Sf298: 77.3587552963609 [cal/(mol-K)] +O 13.91898894 10.74453823 10.74453823 +O 13.1220752 12.82350964 12.82350964 +O 9.82769952 10.80407553 10.80407553 +C 11.58983837 10.95041055 10.95041055 +C 12.93475148 11.63235101 11.63235101 +C 10.60000215 11.50427182 11.50427182 +H 11.18669413 11.20836388 11.20836388 +H 11.65220393 9.8691365 9.8691365 +H 10.62544862 12.60389632 12.60389632 +H 14.74472255 11.25263248 11.25263248 +""", +) + + +entry( + index = 293, + label = "NCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61943,0.058983,-5.97405e-05,3.52523e-08,-8.81859e-12,5707,40.2557], Tmin=(298.15,'K'), Tmax=(912.319,'K')), NASAPolynomial(coeffs=[1.9421,0.0345991,-1.96501e-05,5.95703e-09,-7.91002e-13,4692.21,13.9349], Tmin=(912.319,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(45.7889,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267155,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.484682080890142 [kcal/mol] +Sf298: 69.26091515681811 [cal/(mol-K)] +N 14.33610931 10.84790744 10.84790744 +C 13.1814073 11.75102653 11.75102653 +C 12.00171721 11.47037759 11.47037759 +C 10.79438205 11.08878557 11.08878557 +H 12.87499926 11.69021421 11.69021421 +H 13.54282901 12.77107125 12.77107125 +H 12.18646291 11.56648215 11.56648215 +H 14.72720746 10.97068175 10.97068175 +H 14.02622722 9.88096868 9.88096868 +H 10.57063223 10.98074561 10.98074561 +H 9.98903645 10.87850889 10.87850889 +""", +) + + +entry( + index = 294, + label = "OCCN=N", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56221,0.0648822,-7.21229e-05,4.60741e-08,-1.23433e-11,-1902.51,41.9072], Tmin=(298.15,'K'), Tmax=(864.316,'K')), NASAPolynomial(coeffs=[2.85501,0.0351869,-2.05931e-05,6.33232e-09,-8.49401e-13,-3011.93,11.8828], Tmin=(864.316,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-17.2497,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267136,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2605264107211676 [kcal/mol] +Sf298: 75.76723039630062 [cal/(mol-K)] +O 11.14724407 12.12860132 12.12860132 +N 13.74270558 11.73498095 11.73498095 +N 14.56245316 12.4349942 12.4349942 +C 12.97102168 10.71080847 10.71080847 +C 11.47630169 10.954384 10.954384 +H 13.22053303 9.74784384 9.74784384 +H 13.24700567 10.69503519 10.69503519 +H 11.23831943 11.08773126 11.08773126 +H 10.93052628 10.08090564 10.08090564 +H 10.27070884 12.4337976 12.4337976 +H 14.59383742 12.18879939 12.18879939 +""", +) + + +entry( + index = 295, + label = "N=CC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32269,0.0426072,-6.42085e-05,5.22559e-08,-1.69155e-11,20697.4,29.9812], Tmin=(298.15,'K'), Tmax=(753.502,'K')), NASAPolynomial(coeffs=[4.04464,0.0141168,-7.49714e-06,2.08415e-09,-2.70662e-13,19888.5,5.60557], Tmin=(753.502,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(172.051,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137894,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.16966449101071 [kcal/mol] +Sf298: 65.0199359908506 [cal/(mol-K)] +N 9.96199858 10.82529937 10.82529937 +N 13.43375685 11.03415128 11.03415128 +C 10.87649263 11.51741321 11.51741321 +C 12.29432092 11.25647085 11.25647085 +H 10.59517952 12.37792314 12.37792314 +H 10.36234441 10.05128451 10.05128451 +""", +) + + +entry( + index = 296, + label = "NN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.6693,0.0392081,-5.43493e-05,4.10463e-08,-1.23966e-11,22049,30.2977], Tmin=(298.15,'K'), Tmax=(800.907,'K')), NASAPolynomial(coeffs=[3.29208,0.0144299,-7.94373e-06,2.41971e-09,-3.39697e-13,21254.2,7.46325], Tmin=(800.907,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(182.91,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 45.483424358392966 [kcal/mol] +Sf298: 60.40308007016977 [cal/(mol-K)] +N 10.82690038 10.52399423 10.52399423 +N 12.04135361 9.97492257 9.97492257 +N 12.99694663 10.76151126 10.76151126 +H 10.08295221 10.0485164 10.0485164 +H 10.78074389 11.53817202 11.53817202 +H 13.84736153 10.20949314 10.20949314 +""", +) + + +entry( + index = 297, + label = "1Nu0p1c0{2,T}{3,vdW}2Nu0p1c0{1,T}3Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 N u0 p1 c0 {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.1837,0.00919829,-2.07386e-05,2.37855e-08,-1.02756e-11,-4033.78,-2.53464], Tmin=(298.15,'K'), Tmax=(664.703,'K')), NASAPolynomial(coeffs=[3.14483,0.00183237,-5.46195e-07,-4.7347e-11,3.48565e-14,-4126.61,-6.51612], Tmin=(664.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.4942,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.19113405809024 [kcal/mol] +Sf298: 23.679327482385375 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00346443 1.63662977 12.57676154 +Pt 2.82782913 1.63661117 12.57676902 +Pt 5.66247818 1.63268979 12.58925828 +Pt 1.41562134 4.0825753 12.57678989 +Pt 4.26882317 4.0991952 12.64808443 +Pt 7.05620218 4.09923884 12.64807875 +Pt 2.82956286 6.53947393 12.58926758 +Pt 5.66253334 6.51319297 12.64804941 +Pt 8.49541855 6.53948173 12.58926416 +Pt -0.02051767 0.0315355 14.91179026 +Pt 2.85180156 0.03154283 14.91183709 +Pt 5.6624887 3e-08 14.93695665 +Pt 1.41567218 2.45192779 14.93153132 +Pt 4.22984965 2.41836115 14.9118808 +Pt 7.09518048 2.41837315 14.91178988 +Pt 2.79369011 4.90588469 14.91186558 +Pt 5.66255811 4.90385124 15.0923247 +Pt 8.53135848 4.90590322 14.91186257 +N 5.66253312 4.90389223 17.09215688 +N 5.66252666 4.90390084 18.21017351 + + The two lowest frequencies, 94.9 and 95.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 298, + label = "CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63423,0.0570326,-7.10608e-05,5.02351e-08,-1.46332e-11,-1638.5,36.2599], Tmin=(298.15,'K'), Tmax=(812.923,'K')), NASAPolynomial(coeffs=[3.4846,0.0269273,-1.55154e-05,4.68686e-09,-6.26803e-13,-2633.41,8.00687], Tmin=(812.923,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.4273,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.8461866753349995 [kcal/mol] +Sf298: 70.56003306906949 [cal/(mol-K)] +O 15.3706444 10.3436915 10.3436915 +C 11.10630862 10.81544731 10.81544731 +C 12.09075414 11.94328974 11.94328974 +C 13.41909592 11.8355724 11.8355724 +C 14.36541754 10.95076539 10.95076539 +H 11.59622227 9.84972529 9.84972529 +H 10.39180004 10.9556378 10.9556378 +H 10.51535577 10.81977417 10.81977417 +H 11.65307444 12.93766448 12.93766448 +""", +) + + +entry( + index = 299, + label = "COCOCC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {4,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5499,0.0848042,-8.84562e-05,5.48905e-08,-1.46924e-11,-56871.9,48.5511], Tmin=(298.15,'K'), Tmax=(850.957,'K')), NASAPolynomial(coeffs=[2.57107,0.0513266,-2.94359e-05,8.64537e-09,-1.10425e-12,-58083.7,15.3469], Tmin=(850.957,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-474.651,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00370654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.57710072573224 [kcal/mol] +Sf298: 88.2899345940734 [cal/(mol-K)] +O 13.20428759 10.99623885 10.99623885 +O 15.41632377 11.09066786 11.09066786 +O 10.62662114 10.84164656 10.84164656 +C 12.12855967 10.909274 10.909274 +C 14.44582083 11.0850973 11.0850973 +C 16.73983123 11.1513416 11.1513416 +C 10.79695085 10.83056761 10.83056761 +H 12.07847199 11.78189809 11.78189809 +H 12.20198318 10.01936372 10.01936372 +H 14.58377475 10.21686793 10.21686793 +H 14.49394097 12.01546354 12.01546354 +H 16.89833002 12.06969866 12.06969866 +H 16.95625775 10.28530045 10.28530045 +H 17.41228661 11.14494698 11.14494698 +H 9.94213502 10.75537878 10.75537878 +""", +) + + +entry( + index = 300, + label = "CN=NCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.49681,0.0816069,-8.92788e-05,5.6692e-08,-1.51707e-11,-5878.69,46.1953], Tmin=(298.15,'K'), Tmax=(863.873,'K')), NASAPolynomial(coeffs=[3.36706,0.0451925,-2.60462e-05,7.89123e-09,-1.04718e-12,-7237.28,9.40784], Tmin=(863.873,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.6957,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.501530634659973 [kcal/mol] +Sf298: 82.27316972035966 [cal/(mol-K)] +O 16.40436488 11.22754608 11.22754608 +N 12.76267665 11.2986487 11.2986487 +N 11.89588163 11.68969559 11.68969559 +C 14.09436753 11.8751507 11.8751507 +C 15.07009319 10.74330815 10.74330815 +C 10.57342003 11.0932441 11.0932441 +H 14.06840131 12.62916795 12.62916795 +H 14.41604907 12.33712467 12.33712467 +H 15.0366287 9.95910104 9.95910104 +H 14.7763427 10.30067966 10.30067966 +H 9.8718883 11.91000278 11.91000278 +H 10.2584763 10.5986786 10.5986786 +H 10.58314962 10.38998174 10.38998174 +H 16.77522952 11.46839537 11.46839537 +""", +) + + +entry( + index = 301, + label = "N=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.40181,0.0423026,-6.13956e-05,4.85494e-08,-1.54163e-11,3743.29,30.4161], Tmin=(298.15,'K'), Tmax=(762.052,'K')), NASAPolynomial(coeffs=[3.68081,0.015624,-8.88248e-06,2.60946e-09,-3.45262e-13,2968.64,7.27653], Tmin=(762.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(31.0081,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137877,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.440741754925838 [kcal/mol] +Sf298: 64.9971946671973 [cal/(mol-K)] +O 10.09550597 11.22995878 11.22995878 +N 12.2880245 10.57339273 10.57339273 +N 12.88143057 10.11066527 10.11066527 +C 10.86755442 10.81334936 10.81334936 +H 10.62276501 10.57064513 10.57064513 +H 13.86507039 9.95501593 9.95501593 +""", +) + + +entry( + index = 302, + label = "NNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.49722,0.0620718,-9.65382e-05,8.39489e-08,-2.91081e-11,-33340.3,33.8027], Tmin=(298.15,'K'), Tmax=(709.557,'K')), NASAPolynomial(coeffs=[5.83559,0.020724,-9.10744e-06,1.78256e-09,-1.51016e-13,-34380.6,0.943955], Tmin=(709.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-276.936,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00215415,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.054294712963326 [kcal/mol] +Sf298: 79.81996532420517 [cal/(mol-K)] +O 11.84511874 12.42207841 12.42207841 +O 10.95443446 10.5475561 10.5475561 +N 13.93078945 10.07970245 10.07970245 +N 14.12977229 11.16581219 11.16581219 +C 10.84761139 11.58830402 11.58830402 +H 12.91325919 9.89005921 9.89005921 +H 15.13684634 11.39054073 11.39054073 +H 12.70138647 12.05632995 12.05632995 +H 9.89271766 11.96781123 11.96781123 +""", +) + + +entry( + index = 303, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.967777,0.0282621,-1.8722e-05,6.28491e-09,-7.25308e-13,-11403.7,11.6304], Tmin=(298.15,'K'), Tmax=(887.836,'K')), NASAPolynomial(coeffs=[0.0744462,0.0246056,-1.42997e-05,4.28236e-09,-5.32585e-13,-11629.8,6.49567], Tmin=(887.836,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.8535,'kJ/mol'), Cp0=(8.31461,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.045210231624022 [kcal/mol] +Sf298: 27.347410259895998 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01833721 1.62769745 12.58187059 +Pt 2.85001296 1.63025055 12.58641666 +Pt 5.67744576 1.63277948 12.59389647 +Pt 1.43592887 4.0824325 12.58228125 +Pt 4.28589568 4.09400186 12.64953242 +Pt 7.07623012 4.09465358 12.64181221 +Pt 2.84962024 6.53402854 12.59391348 +Pt 5.68150853 6.50999884 12.65032302 +Pt 8.50867373 6.53573622 12.59426846 +Pt 0.0435518 -0.00081654 14.92570105 +Pt 2.87565619 -0.0049421 14.93613161 +Pt 5.70490568 -0.00872738 14.92404884 +Pt 1.46230622 2.43995162 14.92003929 +Pt 4.28588163 2.43618764 14.93626665 +Pt 7.12482802 2.43975827 14.91217804 +Pt 2.86589792 4.88909931 14.92607697 +Pt 5.69177402 4.89843154 15.20512775 +Pt 8.54026807 4.89326732 14.91412921 +C 4.68540104 5.46857672 18.07362733 +C 5.82113608 4.82063716 17.30457692 +H 3.71931644 4.99896375 17.87360166 +H 4.59876513 6.53969169 17.8764916 +H 4.89247469 5.34808686 19.14751645 +H 5.89336322 3.75205469 17.51901215 +H 6.77939541 5.29869333 17.5211941 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 304, + label = "CC(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48861,0.0755334,-0.000100362,7.28681e-08,-2.13134e-11,-46563.4,40.0936], Tmin=(298.15,'K'), Tmax=(819.495,'K')), NASAPolynomial(coeffs=[5.76747,0.0303552,-1.76701e-05,5.59939e-09,-7.92586e-13,-48080.5,-2.71932], Tmin=(819.495,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-388.196,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.42592340171987 [kcal/mol] +Sf298: 77.24692071791826 [cal/(mol-K)] +O 12.9045806 10.60039893 10.60039893 +O 12.1406433 12.74042834 12.74042834 +O 14.29781571 10.87584457 10.87584457 +C 12.01751892 11.34625149 11.34625149 +C 10.63538968 10.80469394 10.80469394 +H 12.27604528 11.17516561 11.17516561 +H 10.56093063 9.74375569 9.74375569 +H 10.43473226 10.93699844 10.93699844 +H 9.8880285 11.35512378 11.35512378 +H 11.95229363 12.940616 12.940616 +H 14.58401078 9.95999067 9.95999067 +""", +) + + +entry( + index = 305, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36621,0.0482207,-5.11464e-05,2.89416e-08,-6.69466e-12,-5591.67,13.211], Tmin=(298.15,'K'), Tmax=(986.987,'K')), NASAPolynomial(coeffs=[2.24692,0.0254688,-1.65637e-05,5.57911e-09,-7.76168e-13,-6699.53,-13.7948], Tmin=(986.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.2474,'kJ/mol'), Cp0=(0.0579105,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.639869204652994 [kcal/mol] +Sf298: 12.666918595028706 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02263859 1.6563632 12.60813876 +Pt 2.84861117 1.65593911 12.60818362 +Pt 5.66028272 1.63978004 12.63488851 +Pt 1.41364416 4.08652932 12.58109633 +Pt 4.27076006 4.08202173 12.66915376 +Pt 7.04979063 4.08216754 12.66984027 +Pt 2.83186591 6.53270678 12.57735395 +Pt 5.66031453 6.50882134 12.63081821 +Pt 8.48962683 6.53250905 12.57744539 +Pt -0.01882453 0.02480938 14.88400906 +Pt 2.83784693 0.02456656 14.88412729 +Pt 5.6573363 -0.05409213 14.90802941 +Pt 1.40796699 2.45143801 14.92975234 +Pt 4.19537036 2.41054915 15.08910424 +Pt 7.11509633 2.4117867 15.09212711 +Pt 2.79894015 4.9060245 14.90504199 +Pt 5.65714156 5.01355164 15.23227734 +Pt 8.51496453 4.90612867 14.9062743 +C 5.65152654 3.59785976 17.61878529 +C 5.64689803 5.1114989 17.35711487 +C 5.65245178 3.16557714 16.17660439 +H 4.76187695 3.24612337 18.14959973 +H 6.54406463 3.25202438 18.14849384 +H 4.73955257 5.62731323 17.66202111 +H 6.5458921 5.63617492 17.67176739 +""", +) + + +entry( + index = 306, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00837,0.0356796,-4.23803e-05,2.73589e-08,-7.22759e-12,723.054,7.1345], Tmin=(298.15,'K'), Tmax=(876.714,'K')), NASAPolynomial(coeffs=[1.92882,0.017717,-1.1649e-05,3.99138e-09,-5.64528e-13,32.6656,-11.3423], Tmin=(876.714,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.18639,'kJ/mol'), Cp0=(0.000131468,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.753277240988526 [kcal/mol] +Sf298: 9.281201738747017 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03373536 1.64104796 12.69336779 +Pt 2.81069109 1.60610304 12.56250268 +Pt 5.69057424 1.63285174 12.60205052 +Pt 1.44803893 4.06658271 12.57779297 +Pt 4.27546382 4.08910781 12.61669067 +Pt 7.08625123 4.07303706 12.63117805 +Pt 2.85305736 6.52339866 12.59655831 +Pt 5.66559777 6.49662848 12.66111037 +Pt 8.50346604 6.53746103 12.57237517 +Pt 0.05672245 -0.03682192 14.97139893 +Pt 2.87691517 -0.01545057 14.9396506 +Pt 5.71503852 -0.02878224 14.89061525 +Pt 1.47844393 2.42523644 14.95737574 +Pt 4.21571894 2.40557374 14.83277624 +Pt 7.16435193 2.40835925 15.13502245 +Pt 2.87656832 4.87922294 14.95630839 +Pt 5.68508816 4.89039738 15.11802844 +Pt 8.60531002 4.92650557 14.85136412 +C 6.33261639 2.67117224 17.16725889 +C 6.57147563 3.96573957 16.64729604 +H 6.99873262 2.2995478 17.94475427 +H 5.34161658 2.22559766 17.16902103 +H 7.35963727 4.5478195 17.130689 +""", +) + + +entry( + index = 307, + label = "CN=NC(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.36532,0.0761712,-9.56167e-05,6.88672e-08,-2.04766e-11,-6109.77,41.2624], Tmin=(298.15,'K'), Tmax=(798.971,'K')), NASAPolynomial(coeffs=[4.66703,0.0359584,-2.01215e-05,5.8744e-09,-7.66239e-13,-7393.31,4.3136], Tmin=(798.971,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-51.742,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293011,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.838671113783372 [kcal/mol] +Sf298: 81.69500731235158 [cal/(mol-K)] +O 14.54018932 9.83681739 9.83681739 +N 12.38877657 11.61570266 11.61570266 +N 13.00194637 11.53976589 11.53976589 +C 15.39175763 12.00651514 12.00651514 +C 11.02235465 12.13597222 12.13597222 +C 14.34689858 10.9944186 10.9944186 +H 15.24178692 12.27899624 12.27899624 +H 15.27629379 12.91873935 12.91873935 +H 16.38668721 11.58899314 11.58899314 +H 10.77890888 12.39140422 12.39140422 +H 10.93510413 13.00646873 13.00646873 +H 10.34245575 11.37219978 11.37219978 +""", +) + + +entry( + index = 308, + label = "C=C(C)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.73643,0.0959442,-9.78213e-05,5.79524e-08,-1.4614e-11,-23631.7,51.206], Tmin=(298.15,'K'), Tmax=(901.33,'K')), NASAPolynomial(coeffs=[3.03319,0.0570257,-3.30531e-05,1.00469e-08,-1.32655e-12,-25212.5,9.8087], Tmin=(901.33,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.048,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00422272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.39370808037538 [kcal/mol] +Sf298: 85.95735857457396 [cal/(mol-K)] +O 13.37481864 10.0193133 10.0193133 +C 14.39541145 11.83718779 11.83718779 +C 15.23315201 12.63777713 12.63777713 +C 11.70798667 13.2224767 13.2224767 +C 11.91537039 11.88984491 11.88984491 +C 13.22743727 11.14954528 11.14954528 +C 10.94979283 11.31294835 11.31294835 +H 15.01122867 11.05090303 11.05090303 +H 14.05309827 12.49550001 12.49550001 +H 16.08430851 13.10892514 13.10892514 +H 14.64385333 13.42439406 13.42439406 +H 15.61152121 11.97742247 11.97742247 +H 11.79546337 13.13297979 13.13297979 +H 10.71720419 13.61786358 13.61786358 +H 12.44641726 13.96254252 13.96254252 +H 11.11316295 10.35127083 10.35127083 +H 9.98696703 11.78994915 11.78994915 +""", +) + + +entry( + index = 309, + label = "CNCO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.33995,0.058061,-5.96078e-05,3.64782e-08,-9.54567e-12,-22732,39.448], Tmin=(298.15,'K'), Tmax=(876.353,'K')), NASAPolynomial(coeffs=[1.86699,0.0342919,-1.8919e-05,5.52142e-09,-7.13514e-13,-23644.5,15.0154], Tmin=(876.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-190.432,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.93884513353769 [kcal/mol] +Sf298: 70.30425715532745 [cal/(mol-K)] +O 10.21556917 10.16149022 10.16149022 +N 11.95094027 11.78836356 11.78836356 +C 10.76309294 11.33311158 11.33311158 +C 13.17060764 11.03432427 11.03432427 +H 10.0392738 12.15816475 12.15816475 +H 10.95200199 11.02642086 11.02642086 +H 13.0581234 10.008388 10.008388 +H 13.40231092 11.00408029 11.00408029 +H 14.01535721 11.4823563 11.4823563 +H 12.08727277 12.78115083 12.78115083 +H 10.135523 10.35459128 10.35459128 +""", +) + + +entry( + index = 310, + label = "ON=C=N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54682,0.0507751,-8.28621e-05,6.81436e-08,-2.17617e-11,9585.01,30.1926], Tmin=(298.15,'K'), Tmax=(769.256,'K')), NASAPolynomial(coeffs=[5.95787,0.0117555,-6.78325e-06,2.21662e-09,-3.38077e-13,8430.3,-4.04509], Tmin=(769.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(79.7013,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137874,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.40569211165116 [kcal/mol] +Sf298: 66.35320175362165 [cal/(mol-K)] +O 13.35088687 10.74733103 10.74733103 +N 12.65909995 10.81824328 10.81824328 +N 10.2375903 10.40489602 10.40489602 +C 11.43005037 10.67920946 10.67920946 +H 9.58137948 11.1809005 11.1809005 +H 14.26227914 10.90866914 10.90866914 +""", +) + + +entry( + index = 311, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 312, + label = "O=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.79926,0.0461411,-6.73885e-05,5.14666e-08,-1.55959e-11,-43151.5,32.0037], Tmin=(298.15,'K'), Tmax=(797.162,'K')), NASAPolynomial(coeffs=[4.30841,0.0154958,-9.72721e-06,3.24725e-09,-4.74565e-13,-44125.4,3.92193], Tmin=(797.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-359.124,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137878,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.73945368731489 [kcal/mol] +Sf298: 65.44705808917783 [cal/(mol-K)] +O 11.99571591 9.78152001 9.78152001 +O 13.32592012 10.39399808 10.39399808 +O 11.23437105 11.74173494 11.74173494 +C 11.03647526 10.62293026 10.62293026 +H 10.07414202 10.10320604 10.10320604 +H 13.09573845 11.27688828 11.27688828 +""", +) + + +entry( + index = 313, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.152692,0.0277567,-3.57524e-05,2.38453e-08,-6.42234e-12,-2244.48,7.74503], Tmin=(298.15,'K'), Tmax=(856.674,'K')), NASAPolynomial(coeffs=[3.00503,0.0130129,-9.93697e-06,3.75603e-09,-5.59859e-13,-2785.52,-7.0007], Tmin=(856.674,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.9511,'kJ/mol'), Cp0=(8.31449,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.6408351143522126 [kcal/mol] +Sf298: 27.33767280335658 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05027626 1.69062201 12.6525391 +Pt 2.88538519 1.66579756 12.56176797 +Pt 5.73928391 1.67526737 12.58635584 +Pt 1.48941712 4.15561281 12.64361922 +Pt 4.3205385 4.13267224 12.58639963 +Pt 7.16033638 4.1339559 12.58610841 +Pt 2.91744862 6.58823612 12.60673078 +Pt 5.73621891 6.55381349 12.65271074 +Pt 8.59045615 6.56786064 12.64353046 +Pt 0.19941674 0.11504669 14.96575914 +Pt 3.0291735 0.15568295 14.94056945 +Pt 5.88119309 0.14246897 14.95122246 +Pt 1.64947712 2.54532709 14.94059852 +Pt 4.40368719 2.54230733 14.88261378 +Pt 7.3018243 2.54573109 14.96530586 +Pt 3.06413865 5.02183584 14.9512442 +Pt 5.85591282 5.05050264 14.96543242 +Pt 8.77004671 5.06315556 15.00272856 +O 8.42801251 4.86517356 18.01739275 +N 6.8720845 3.96867983 16.65916375 +N 8.03505489 4.63931238 16.87868315 +H 6.42195114 3.70880162 17.5453557 + + The two lowest frequencies, 0.0 and 92.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 314, + label = "C=CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32238,0.0641136,-7.70317e-05,5.17286e-08,-1.43021e-11,11264.2,40.0879], Tmin=(298.15,'K'), Tmax=(848.952,'K')), NASAPolynomial(coeffs=[3.68034,0.0311203,-1.87389e-05,5.95427e-09,-8.22962e-13,10075.2,7.45022], Tmin=(848.952,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(92.4308,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.912948959609615 [kcal/mol] +Sf298: 74.07025305088676 [cal/(mol-K)] +O 14.45230962 11.86283303 11.86283303 +N 14.25723806 11.07187306 11.07187306 +C 12.82426171 11.04888991 11.04888991 +C 11.82671489 11.9419061 11.9419061 +C 10.72020878 11.5195224 11.5195224 +H 12.98940256 11.28570513 11.28570513 +H 12.55183259 9.98903695 9.98903695 +H 12.05190569 13.00446074 13.00446074 +H 10.46062032 10.46791447 10.46791447 +H 10.03423888 12.21776118 12.21776118 +""", +) + + +entry( + index = 315, + label = "O=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.656615,0.0397111,-8.87292e-05,9.41917e-08,-3.77047e-11,-9247.64,17.4846], Tmin=(298.15,'K'), Tmax=(629.084,'K')), NASAPolynomial(coeffs=[6.6062,0.00188392,1.4598e-06,-1.37794e-09,2.72086e-13,-9996.25,-8.46153], Tmin=(629.084,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-75.5012,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861972,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.705747701001137 [kcal/mol] +Sf298: 59.37007216221574 [cal/(mol-K)] +O 13.68807269 10.12841218 10.12841218 +O 10.00610389 10.12548448 10.12548448 +C 12.48993726 10.12641052 10.12641052 +C 11.20415425 10.12448262 10.12448262 +""", +) + + +entry( + index = 316, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348566 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 317, + label = "CCOCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.33482,0.0773903,-7.94028e-05,4.83663e-08,-1.26812e-11,-42415.3,45.9734], Tmin=(298.15,'K'), Tmax=(867.617,'K')), NASAPolynomial(coeffs=[2.28334,0.0468835,-2.66694e-05,7.85336e-09,-1.0095e-12,-43563.9,14.9833], Tmin=(867.617,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.46,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.24072722075861 [kcal/mol] +Sf298: 81.90430381177472 [cal/(mol-K)] +O 13.09046278 11.71848229 11.71848229 +O 16.26782407 11.1624279 11.1624279 +C 11.71249242 11.30956209 11.30956209 +C 13.91091146 11.07861168 11.07861168 +C 10.92644211 11.8662024 11.8662024 +C 15.35348891 11.48877725 11.48877725 +H 11.65777293 10.21145545 10.21145545 +H 11.29920259 11.68657594 11.68657594 +H 11.26922798 11.46156074 11.46156074 +H 9.87016908 11.60470116 11.60470116 +H 11.0073178 12.95444188 12.95444188 +H 13.84281212 9.98065785 9.98065785 +H 13.65263848 11.35043836 11.35043836 +H 15.51271215 12.11409802 12.11409802 +""", +) + + +entry( + index = 318, + label = "OC(=C)N=O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79555,0.0632728,-9.00378e-05,6.65379e-08,-1.94929e-11,-10906.2,36.4912], Tmin=(298.15,'K'), Tmax=(821.339,'K')), NASAPolynomial(coeffs=[5.73902,0.0217076,-1.41261e-05,4.92028e-09,-7.37251e-13,-12308.1,-3.00319], Tmin=(821.339,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.4322,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189617,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.081300865755605 [kcal/mol] +Sf298: 71.48110382649841 [cal/(mol-K)] +O 12.26808045 12.97245155 12.97245155 +O 14.21810187 11.29902757 11.29902757 +N 13.11953635 10.75298908 10.75298908 +C 11.9900406 11.65761277 11.65761277 +C 10.78605739 11.0650629 11.0650629 +H 9.85360761 11.614489 11.614489 +H 10.75768501 9.99298414 9.99298414 +H 11.44472486 13.48063024 13.48063024 +""", +) + + +entry( + index = 319, + label = "NC=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9434,0.070306,-9.84142e-05,7.46444e-08,-2.26059e-11,28008.4,36.2093], Tmin=(298.15,'K'), Tmax=(799.071,'K')), NASAPolynomial(coeffs=[6.02262,0.0254235,-1.4161e-05,4.35126e-09,-6.13653e-13,26575.5,-5.03537], Tmin=(799.071,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(232.175,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241269,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.66514470258582 [kcal/mol] +Sf298: 72.80282439528261 [cal/(mol-K)] +N 10.54562852 10.43255315 10.43255315 +C 11.59343069 10.2650042 10.2650042 +C 15.40077117 10.68157408 10.68157408 +C 12.88264456 10.43046712 10.43046712 +C 14.11220537 10.55577926 10.55577926 +H 11.28813868 9.91236678 9.91236678 +H 10.74834416 10.94713998 10.94713998 +H 9.6419334 10.63424245 10.63424245 +H 16.16087562 10.44694529 10.44694529 +H 15.73789252 11.02424819 11.02424819 +""", +) + + +entry( + index = 320, + label = "C=C=C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,D} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46039,0.0651678,-9.40183e-05,7.31963e-08,-2.27157e-11,39317.9,33.7282], Tmin=(298.15,'K'), Tmax=(781.859,'K')), NASAPolynomial(coeffs=[5.83501,0.0227314,-1.26096e-05,3.78653e-09,-5.23411e-13,38020.6,-4.25158], Tmin=(781.859,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(326.487,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 81.0432880770893 [kcal/mol] +Sf298: 70.65988295941867 [cal/(mol-K)] +C 15.68939284 10.82612213 10.82612213 +C 10.50888565 10.75232119 10.75232119 +C 14.37533859 10.78545023 10.78545023 +C 11.82264289 10.75103471 10.75103471 +C 13.09886932 10.76168061 10.76168061 +H 16.22476719 11.70015861 11.70015861 +H 16.28059628 9.99439062 9.99439062 +H 9.92220984 11.11668387 11.11668387 +H 9.96142329 10.3948964 10.3948964 +""", +) + + +entry( + index = 321, + label = "CC=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5048,0.0953502,-9.80598e-05,5.92507e-08,-1.53009e-11,-25342.7,51.7069], Tmin=(298.15,'K'), Tmax=(882.516,'K')), NASAPolynomial(coeffs=[3.0079,0.0567666,-3.24801e-05,9.71086e-09,-1.26728e-12,-26845.2,11.7019], Tmin=(882.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.075,'kJ/mol'), Cp0=(0.000344797,'J/(mol*K)'), CpInf=(0.00422319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.70874589379959 [kcal/mol] +Sf298: 89.22229402051059 [cal/(mol-K)] +O 12.88347047 9.87522845 9.87522845 +C 11.37580059 10.9428191 10.9428191 +C 10.91734406 12.37425828 12.37425828 +C 16.32098249 12.0682607 12.0682607 +C 12.75004583 10.64147323 10.64147323 +C 15.13050565 11.34203414 11.34203414 +C 13.90022284 11.36072536 11.36072536 +H 10.67374288 10.2131783 10.2131783 +H 11.41308109 10.82010243 10.82010243 +H 11.59907985 13.12259416 13.12259416 +H 10.87225643 12.51850603 12.51850603 +H 9.92353835 12.56425034 12.56425034 +H 17.1451863 11.37214572 11.37214572 +H 16.69200042 12.78713595 12.78713595 +H 16.09829568 12.60464035 12.60464035 +H 15.27426583 10.75644016 10.75644016 +H 13.70552721 11.94345757 11.94345757 +""", +) + + +entry( + index = 322, + label = "[O-]N=[NH+]C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13433,0.0633389,-8.23135e-05,5.76301e-08,-1.62792e-11,8856.35,38.6754], Tmin=(298.15,'K'), Tmax=(841.239,'K')), NASAPolynomial(coeffs=[4.62461,0.0264524,-1.65532e-05,5.5253e-09,-7.97313e-13,7550.7,2.58306], Tmin=(841.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.5708,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215477,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.099714195484985 [kcal/mol] +Sf298: 72.56328914313468 [cal/(mol-K)] +O 14.63315132 10.65043939 10.65043939 +N 12.84550377 11.90083065 11.90083065 +N 14.21725352 11.78573752 11.78573752 +C 11.92376722 10.876703 10.876703 +C 10.59853354 11.05752232 11.05752232 +H 12.3891123 9.92126797 9.92126797 +H 12.545505 12.84723567 12.84723567 +H 9.93310287 10.22407703 10.22407703 +H 10.14776863 12.02313518 12.02313518 +""", +) + + +entry( + index = 323, + label = "CN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2803,0.0441237,-6.43888e-05,5.40921e-08,-1.83605e-11,-21183,30.4781], Tmin=(298.15,'K'), Tmax=(720.195,'K')), NASAPolynomial(coeffs=[3.6173,0.0169229,-7.7371e-06,1.65232e-09,-1.57645e-13,-21888.5,8.45741], Tmin=(720.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-176.113,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00163719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.89382172239366 [kcal/mol] +Sf298: 67.39596473381053 [cal/(mol-K)] +O 14.19714825 11.00837239 11.00837239 +N 11.9469189 10.21588564 10.21588564 +C 10.58953207 10.71679717 10.71679717 +C 13.05755702 10.68964554 10.68964554 +H 10.03610408 10.26848874 10.26848874 +H 10.5601606 11.80268088 11.80268088 +H 10.09960434 10.43020259 10.43020259 +""", +) + + +entry( + index = 324, + label = "OOC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23302,0.0530737,-7.66264e-05,5.78569e-08,-1.72914e-11,-12818.3,34.1424], Tmin=(298.15,'K'), Tmax=(808.971,'K')), NASAPolynomial(coeffs=[4.94341,0.0175938,-1.08471e-05,3.65512e-09,-5.43179e-13,-13979.6,1.04074], Tmin=(808.971,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-107.11,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163759,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.244715631511276 [kcal/mol] +Sf298: 68.18209371759134 [cal/(mol-K)] +O 12.09252929 10.12600516 10.12600516 +O 13.15052684 11.15763305 11.15763305 +N 10.50246559 11.9203654 11.9203654 +C 10.84527788 10.71735089 10.71735089 +H 10.13429838 9.89327196 9.89327196 +H 11.30765515 12.54609012 12.54609012 +H 13.72339851 10.76712435 10.76712435 +""", +) + + +entry( + index = 325, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.692667,0.0288504,-4.69408e-05,4.08406e-08,-1.41144e-11,-11417.6,-4.19721], Tmin=(298.15,'K'), Tmax=(699.685,'K')), NASAPolynomial(coeffs=[3.99642,0.00996316,-6.44962e-06,2.25993e-09,-3.2929e-13,-11879.9,-18.956], Tmin=(699.685,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.7878,'kJ/mol'), Cp0=(0.00462414,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.409276668740127 [kcal/mol] +Sf298: 13.104782227808924 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01727363 1.63393529 12.62951714 +Pt 2.84093153 1.63339191 12.61912324 +Pt 5.65882843 1.635995 12.63632732 +Pt 1.41342104 4.0763276 12.59333064 +Pt 4.25039541 4.07400942 12.63569358 +Pt 7.06932294 4.07480491 12.6341506 +Pt 2.83241752 6.53300568 12.5954533 +Pt 5.65902377 6.51307056 12.64193789 +Pt 8.48770775 6.53330702 12.59506139 +Pt -0.00451807 -0.00609343 14.95624395 +Pt 2.83947761 -0.00091326 14.95259291 +Pt 5.66078771 -0.05284085 14.9375586 +Pt 1.42105925 2.44154334 14.94311494 +Pt 4.22756033 2.42084074 15.08469474 +Pt 7.10519474 2.40523734 15.08294648 +Pt 2.79746477 4.908132 14.93337908 +Pt 5.65624519 4.95891376 15.08345077 +Pt 8.5215239 4.90665588 14.92612269 +N 5.7102451 3.30593296 17.56770682 +C 5.70790512 3.3322154 16.21581475 +H 5.79838176 2.42850355 18.06129838 +H 5.47654344 4.13127184 18.10087311 +""", +) + + +entry( + index = 326, + label = "ONC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.44136,0.0775614,-8.20583e-05,5.10053e-08,-1.34199e-11,-13394.7,44.4388], Tmin=(298.15,'K'), Tmax=(876.478,'K')), NASAPolynomial(coeffs=[2.90533,0.0440315,-2.46727e-05,7.35458e-09,-9.68718e-13,-14682.5,9.96426], Tmin=(876.478,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-113.253,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344631,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.655695350356925 [kcal/mol] +Sf298: 77.55909977850588 [cal/(mol-K)] +O 14.20039446 10.55478097 10.55478097 +N 12.78401224 10.33813175 10.33813175 +C 11.96054464 11.2866601 11.2866601 +C 10.50302963 11.03837184 11.03837184 +C 12.35805786 12.75694667 12.75694667 +H 12.09849946 11.00088161 11.00088161 +H 9.83946955 11.68555429 11.68555429 +H 10.21920404 9.99980829 9.99980829 +H 10.34530859 11.2616442 11.2616442 +H 12.20701696 13.06931019 13.06931019 +H 11.74507105 13.40152104 13.40152104 +H 13.4049009 12.91479529 12.91479529 +H 12.75301726 10.64597868 10.64597868 +H 14.47229707 9.66674141 9.66674141 +""", +) + + +entry( + index = 327, + label = "CC(C)=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78132,0.0741797,-8.43482e-05,5.66899e-08,-1.60088e-11,-24003.3,42.052], Tmin=(298.15,'K'), Tmax=(830.256,'K')), NASAPolynomial(coeffs=[3.4492,0.0393465,-2.14195e-05,6.16311e-09,-7.95468e-13,-25204,8.51351], Tmin=(830.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.946,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0031884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.66487823280018 [kcal/mol] +Sf298: 78.17324556339501 [cal/(mol-K)] +O 13.86407397 10.65444356 10.65444356 +C 10.97956069 10.94254615 10.94254615 +C 11.3148521 13.2208181 13.2208181 +C 11.91947535 11.96456766 11.96456766 +C 13.24588155 11.79232141 11.79232141 +H 10.36929244 11.38374829 11.38374829 +H 10.28344904 10.57906468 10.57906468 +H 11.51263195 10.08690105 10.08690105 +H 10.74455995 13.76129252 13.76129252 +H 12.07700232 13.89642475 13.89642475 +H 10.6142068 12.99223377 12.99223377 +H 13.91522794 12.53564007 12.53564007 +H 14.81343001 10.72645631 10.72645631 +""", +) + + +entry( + index = 328, + label = "CCCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73655,0.066819,-7.01937e-05,4.34516e-08,-1.14759e-11,-1139.9,42.6002], Tmin=(298.15,'K'), Tmax=(867.669,'K')), NASAPolynomial(coeffs=[2.27839,0.0390877,-2.2249e-05,6.61081e-09,-8.60174e-13,-2183.62,14.4358], Tmin=(867.669,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.0215,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.3469296430930849 [kcal/mol] +Sf298: 76.44531020445069 [cal/(mol-K)] +O 13.9657745 12.5032006 12.5032006 +N 14.16475232 11.3846591 11.3846591 +C 12.12141473 11.92163996 11.92163996 +C 13.26418742 10.9877422 10.9877422 +C 10.94659476 11.87410421 11.87410421 +H 12.50715458 12.94203104 12.94203104 +H 11.77221522 11.64801576 11.64801576 +H 13.98269923 10.85028493 10.85028493 +H 12.93293786 9.97658817 9.97658817 +H 10.13698708 12.52641717 12.52641717 +H 10.54541403 10.86038204 10.86038204 +H 11.24628743 12.1999458 12.1999458 +""", +) + + +entry( + index = 329, + label = "NONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57425,0.0586463,-8.3272e-05,6.24046e-08,-1.85302e-11,2529.48,35.0859], Tmin=(298.15,'K'), Tmax=(814.692,'K')), NASAPolynomial(coeffs=[5.32817,0.0198418,-1.18165e-05,3.92474e-09,-5.82569e-13,1242.04,-1.41808], Tmin=(814.692,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.3496,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189591,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.444344155376446 [kcal/mol] +Sf298: 68.982523093339 [cal/(mol-K)] +O 12.56976278 10.871701 10.871701 +O 10.44558102 11.80426283 11.80426283 +N 11.18432296 10.59104212 10.59104212 +N 13.04882462 11.40934465 11.40934465 +H 11.08390605 10.08344765 10.08344765 +H 13.79363944 10.75704306 10.75704306 +H 13.51107888 12.27843267 12.27843267 +H 10.74829738 12.17067322 12.17067322 +""", +) + + +entry( + index = 330, + label = "CNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00799,0.0552433,-6.02511e-05,3.87227e-08,-1.05125e-11,16199.4,37.4248], Tmin=(298.15,'K'), Tmax=(854.969,'K')), NASAPolynomial(coeffs=[2.25881,0.0306022,-1.70192e-05,5.01213e-09,-6.55212e-13,15298.9,12.8408], Tmin=(854.969,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(133.493,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.37049202756793 [kcal/mol] +Sf298: 68.35202263472243 [cal/(mol-K)] +N 11.74044581 12.1480061 12.1480061 +N 13.0449589 12.03780586 12.03780586 +C 10.95774273 11.01381859 11.01381859 +C 13.74535292 11.02405487 11.02405487 +H 11.03558984 10.14433348 10.14433348 +H 9.91570432 11.32696678 11.32696678 +H 11.28005892 10.70815179 10.70815179 +H 11.25862402 12.7864348 12.7864348 +H 14.78743502 11.023309 11.023309 +H 13.37359466 10.18716561 10.18716561 +""", +) + + +entry( + index = 331, + label = "N=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60743,0.0589284,-8.07787e-05,5.90462e-08,-1.73064e-11,11722.1,36.871], Tmin=(298.15,'K'), Tmax=(816.91,'K')), NASAPolynomial(coeffs=[4.79865,0.0226667,-1.41996e-05,4.71547e-09,-6.80491e-13,10512,2.63819], Tmin=(816.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.7501,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018956,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.74892684187037 [kcal/mol] +Sf298: 72.4870436076139 [cal/(mol-K)] +O 14.7013928 11.62360317 11.62360317 +N 12.65345557 10.93566196 10.93566196 +N 13.60711758 11.74906637 11.74906637 +N 10.88337969 11.58345135 11.58345135 +C 11.32131322 10.88847181 10.88847181 +H 12.96457799 10.35019092 10.35019092 +H 10.74368461 10.18723742 10.18723742 +H 9.89160119 11.40151259 11.40151259 +""", +) + + +entry( + index = 332, + label = "CCON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91383,0.0681698,-7.22969e-05,4.45116e-08,-1.1594e-11,-4629.66,42.5187], Tmin=(298.15,'K'), Tmax=(881.244,'K')), NASAPolynomial(coeffs=[2.53067,0.0389181,-2.25067e-05,6.84522e-09,-9.08466e-13,-5765.5,12.2424], Tmin=(881.244,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.1592,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292946,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.606555669427245 [kcal/mol] +Sf298: 74.90878239494982 [cal/(mol-K)] +O 13.04485484 10.63996374 10.63996374 +N 13.85504915 11.14381823 11.14381823 +C 11.66688639 10.58898784 10.58898784 +C 11.0184546 11.96411724 11.96411724 +C 15.06657118 11.28249942 11.28249942 +H 11.63594704 10.11105332 10.11105332 +H 11.18872543 9.93160457 9.93160457 +H 9.96520895 11.87618569 11.87618569 +H 11.51453857 12.61058393 12.61058393 +H 11.07738862 12.43263787 12.43263787 +H 15.76471673 11.64398224 11.64398224 +H 15.40592019 11.04770955 11.04770955 +""", +) + + +entry( + index = 333, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 334, + label = "C=C(O)C(C)C", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.49371,0.0905486,-9.36138e-05,5.58268e-08,-1.40534e-11,-26940.4,48.9308], Tmin=(298.15,'K'), Tmax=(908.159,'K')), NASAPolynomial(coeffs=[3.21706,0.052181,-3.02407e-05,9.30444e-09,-1.24628e-12,-28522.6,7.74578], Tmin=(908.159,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.486,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396399,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.23531258640925 [kcal/mol] +Sf298: 81.32492328924918 [cal/(mol-K)] +O 13.02373618 10.63149975 10.63149975 +C 11.88136704 12.00245162 12.00245162 +C 10.96149941 10.87343113 10.87343113 +C 11.18260886 12.86209453 12.86209453 +C 13.19459759 11.45238857 11.45238857 +C 14.39151513 11.7139631 11.7139631 +H 12.12574889 12.64839896 12.64839896 +H 10.68042381 10.20899076 10.20899076 +H 10.0476159 11.29253034 11.29253034 +H 11.45824362 10.27742929 10.27742929 +H 10.27851887 13.3162521 13.3162521 +H 11.83842884 13.66236008 13.66236008 +H 10.89642353 12.25531427 12.25531427 +H 15.30737789 11.2906178 11.2906178 +H 14.47461665 12.36450959 12.36450959 +H 13.88965234 10.31099397 10.31099397 +""", +) + + +entry( + index = 335, + label = "C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50195,0.0545909,-7.33457e-05,5.35157e-08,-1.5686e-11,-2392.19,34.6507], Tmin=(298.15,'K'), Tmax=(818.872,'K')), NASAPolynomial(coeffs=[4.29582,0.0213873,-1.25275e-05,4.00482e-09,-5.71329e-13,-3505.56,3.21334], Tmin=(818.872,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.6268,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.5092289371589818 [kcal/mol] +Sf298: 67.26572765248869 [cal/(mol-K)] +O 10.1270123 11.83856857 11.83856857 +C 11.21395414 11.04773577 11.04773577 +C 13.73459895 11.51568348 11.51568348 +C 12.47294961 11.29758173 11.29758173 +H 10.89458 10.16225025 10.16225025 +H 14.19408041 11.1536921 11.1536921 +H 14.38050971 12.06600056 12.06600056 +H 10.44696848 12.62115486 12.62115486 +""", +) + + +entry( + index = 336, + label = "NC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81554,0.0595748,-7.8905e-05,5.72047e-08,-1.66742e-11,-14471.5,35.843], Tmin=(298.15,'K'), Tmax=(823.934,'K')), NASAPolynomial(coeffs=[4.58779,0.0236309,-1.34633e-05,4.25044e-09,-6.05547e-13,-15691.4,1.56047], Tmin=(823.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-121.203,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.343231501428157 [kcal/mol] +Sf298: 68.60646874522541 [cal/(mol-K)] +O 13.24298776 12.46239783 12.46239783 +N 10.61894256 9.99515982 9.99515982 +C 11.86352522 10.66181201 10.66181201 +C 12.03329684 11.85399613 11.85399613 +H 12.71890844 10.07891117 10.07891117 +H 11.20547914 12.4665732 12.4665732 +H 9.8343246 10.57818346 10.57818346 +H 10.46065568 9.65048274 9.65048274 +H 13.96668097 11.8767673 11.8767673 +""", +) + + +entry( + index = 337, + label = "[O-]N=[NH+]C=C=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {7,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.45375,0.0748879,-0.000101685,7.34334e-08,-2.12501e-11,22860,40.0993], Tmin=(298.15,'K'), Tmax=(826.411,'K')), NASAPolynomial(coeffs=[6.03871,0.0289407,-1.82842e-05,6.1513e-09,-8.95612e-13,21291.1,-3.88602], Tmin=(826.411,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(189.04,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241254,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.47543862749973 [kcal/mol] +Sf298: 77.1641907628985 [cal/(mol-K)] +O 9.44175694 10.72213255 10.72213255 +N 11.14820549 11.73355179 11.73355179 +N 9.79641515 11.60987141 11.60987141 +C 12.11199384 10.94091352 10.94091352 +C 14.68044466 11.25207872 11.25207872 +C 13.40195284 11.10541364 11.10541364 +H 11.41671685 12.46523289 12.46523289 +H 11.6850808 10.19143141 10.19143141 +H 15.29506665 11.9098687 11.9098687 +H 15.18638304 10.70898954 10.70898954 +""", +) + + +entry( + index = 338, + label = "C=C(C)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.48273,0.0633935,-6.91258e-05,4.38019e-08,-1.17182e-11,-18845.7,40.1024], Tmin=(298.15,'K'), Tmax=(862.692,'K')), NASAPolynomial(coeffs=[2.55644,0.0353944,-2.04468e-05,6.18724e-09,-8.18753e-13,-19887.7,11.8584], Tmin=(862.692,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.095,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267106,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.97012635973492 [kcal/mol] +Sf298: 72.4261644334776 [cal/(mol-K)] +O 11.88507444 14.43159823 14.43159823 +C 13.35698047 11.9509604 11.9509604 +C 11.86202656 12.03715532 12.03715532 +C 11.25217631 13.38775665 13.38775665 +C 11.03013531 10.98133415 10.98133415 +H 13.70018522 10.91898627 10.91898627 +H 13.8293716 12.53880669 12.53880669 +H 13.69765806 12.37996422 12.37996422 +H 10.14248621 13.39830807 13.39830807 +H 9.95642519 11.12221206 11.12221206 +H 11.39154515 9.96067636 9.96067636 +""", +) + + +entry( + index = 339, + label = "C=CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.68743,0.066207,-7.92513e-05,5.18287e-08,-1.38394e-11,10033.4,40.7444], Tmin=(298.15,'K'), Tmax=(877.1,'K')), NASAPolynomial(coeffs=[3.95039,0.0313742,-1.968e-05,6.54896e-09,-9.33134e-13,8693.6,4.89807], Tmin=(877.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(81.9255,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241335,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.397523716567047 [kcal/mol] +Sf298: 72.28955363981773 [cal/(mol-K)] +O 13.04275978 10.05132939 10.05132939 +N 11.62301771 10.08638607 10.08638607 +C 13.6254034 10.94920333 10.94920333 +C 14.85794395 11.4075845 11.4075845 +C 11.03585907 11.18735953 11.18735953 +H 13.04940707 11.16079829 11.16079829 +H 15.35011283 11.99733067 11.99733067 +H 15.39930974 11.18263441 11.18263441 +H 11.52419481 12.10013728 12.10013728 +H 9.96298152 11.18041748 11.18041748 +""", +) + + +entry( + index = 340, + label = "O=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52229,0.0741846,-9.86312e-05,6.9992e-08,-1.99891e-11,-64609.3,41.1503], Tmin=(298.15,'K'), Tmax=(833.371,'K')), NASAPolynomial(coeffs=[5.66624,0.0300822,-1.92513e-05,6.49165e-09,-9.40079e-13,-66140.8,-1.50433], Tmin=(833.371,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-538.305,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.40546749583761 [kcal/mol] +Sf298: 78.2741630234705 [cal/(mol-K)] +O 11.8751731 10.51527572 10.51527572 +O 12.93309959 11.52270216 11.52270216 +O 10.0127221 11.98446388 11.98446388 +O 13.97519355 9.88754654 9.88754654 +C 10.71061437 10.89674688 10.89674688 +C 13.92092027 10.98214724 10.98214724 +H 10.98139776 11.0578086 11.0578086 +H 10.07722158 10.0144867 10.0144867 +H 14.67227519 11.78486108 11.78486108 +H 10.4654719 12.80434736 12.80434736 +""", +) + + +entry( + index = 341, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.25133,0.048299,-6.37138e-05,4.42269e-08,-1.23575e-11,-29108.4,7.00462], Tmin=(298.15,'K'), Tmax=(839.702,'K')), NASAPolynomial(coeffs=[3.49535,0.0209217,-1.48037e-05,5.39195e-09,-7.94306e-13,-30073.4,-19.7152], Tmin=(839.702,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.711,'kJ/mol'), Cp0=(1.39438e-07,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.870951432572525 [kcal/mol] +Sf298: 12.138783100472358 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00282254 1.65506558 12.64371848 +Pt 2.87322051 1.65344258 12.63392405 +Pt 5.69335034 1.65992236 12.63782156 +Pt 1.44982786 4.08864591 12.58460425 +Pt 4.28836498 4.09360904 12.63746846 +Pt 7.10140277 4.09516868 12.62759499 +Pt 2.86157644 6.55053328 12.58587234 +Pt 5.68627175 6.52449921 12.64363507 +Pt 8.51762239 6.55895672 12.58390783 +Pt 0.05144228 0.02298604 14.95014281 +Pt 2.8752609 0.00769154 14.94533228 +Pt 5.73183381 0.02087533 14.90834066 +Pt 1.45257384 2.47292566 14.94608201 +Pt 4.22462974 2.43100676 15.06263596 +Pt 7.13622527 2.51130801 15.11000309 +Pt 2.89131695 4.94116127 14.91019313 +Pt 5.74886959 4.91270717 15.10978523 +Pt 8.60983923 4.9633741 14.88845067 +O 6.96535989 4.01323646 17.64544001 +C 4.90972045 2.82512832 16.98765265 +C 6.16457962 3.55172434 16.6309775 +H 4.18235325 3.44899983 17.51769014 +H 5.08931576 1.88295576 17.51589513 +H 6.56975857 3.77695224 18.50314413 +""", +) + + +entry( + index = 342, + label = "NNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {11,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73589,0.0718901,-8.95569e-05,6.14781e-08,-1.71437e-11,-19788.1,41.433], Tmin=(298.15,'K'), Tmax=(850.305,'K')), NASAPolynomial(coeffs=[4.77015,0.0318755,-1.89675e-05,6.13302e-09,-8.7137e-13,-21234.6,1.7758], Tmin=(850.305,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-165.901,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267095,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.53708660010512 [kcal/mol] +Sf298: 75.72169485506649 [cal/(mol-K)] +O 12.05966265 10.8379343 10.8379343 +O 10.42756208 11.21982159 11.21982159 +N 12.79776136 12.13950297 12.13950297 +N 13.80276717 11.90796378 11.90796378 +C 10.69000757 11.03379953 11.03379953 +H 10.2928104 11.87703703 11.87703703 +H 10.2089865 10.09964202 10.09964202 +H 13.2792699 12.26292001 12.26292001 +H 13.36671984 11.80235696 11.80235696 +H 14.3309316 11.05764343 11.05764343 +H 10.56551113 12.15518227 12.15518227 +""", +) + + +entry( + index = 343, + label = "NC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.2512,0.0532867,-7.80851e-05,5.93817e-08,-1.77794e-11,-56761.4,33.7347], Tmin=(298.15,'K'), Tmax=(810.415,'K')), NASAPolynomial(coeffs=[5.1936,0.0165411,-1.00726e-05,3.43301e-09,-5.20191e-13,-57968.1,-0.617179], Tmin=(810.415,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-472.479,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163718,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.58073917609606 [kcal/mol] +Sf298: 67.18838201648465 [cal/(mol-K)] +O 12.9377458 10.11859157 10.11859157 +O 12.36704913 12.32981372 12.32981372 +N 10.76409623 10.6820691 10.6820691 +C 12.03953624 11.15910177 11.15910177 +H 10.01462249 11.34795273 11.34795273 +H 10.57530018 9.71455328 9.71455328 +H 13.81591368 10.52733294 10.52733294 +""", +) + + +entry( + index = 344, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.12558,0.0310865,-4.1319e-05,3.38016e-08,-1.13606e-11,-24094.6,27.3337], Tmin=(298.15,'K'), Tmax=(727.454,'K')), NASAPolynomial(coeffs=[2.03914,0.0136848,-5.43649e-06,9.17247e-10,-5.92778e-14,-24555.1,13.0728], Tmin=(727.454,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.515,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137859,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.407103275682374 [kcal/mol] +Sf298: 56.885920138362195 [cal/(mol-K)] +O 11.97738974 10.39944911 10.39944911 +C 10.61710967 10.80420514 10.80420514 +H 10.38180204 10.92662684 10.92662684 +H 9.99488726 10.00755167 10.00755167 +H 10.38120911 11.73416976 11.73416976 +H 12.55427485 11.09668213 11.09668213 +""", +) + + +entry( + index = 345, + label = "O=C(O)OCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91391,0.0879089,-0.000104812,6.81348e-08,-1.81048e-11,-98822.5,48.0624], Tmin=(298.15,'K'), Tmax=(879.352,'K')), NASAPolynomial(coeffs=[5.15473,0.0421103,-2.6692e-05,8.91148e-09,-1.26822e-12,-100593,0.781139], Tmin=(879.352,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-823.662,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318824,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -193.12119601578186 [kcal/mol] +Sf298: 83.8117374712468 [cal/(mol-K)] +O 13.18156834 11.82405975 11.82405975 +O 10.7148222 12.04845739 12.04845739 +O 15.27325787 12.44189565 12.44189565 +O 14.76827551 10.24237358 10.24237358 +C 12.13248954 10.80845088 10.80845088 +C 10.82162217 11.52596073 11.52596073 +C 14.43216037 11.37998498 11.37998498 +H 12.32834723 10.04808867 10.04808867 +H 12.14992529 10.34759046 10.34759046 +H 10.68435002 12.31615256 12.31615256 +H 10.00711935 10.80646095 10.80646095 +H 11.40393305 12.71763345 12.71763345 +H 16.16430675 12.09631239 12.09631239 +""", +) + + +entry( + index = 346, + label = "CC(C)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.63302,0.0768155,-7.3284e-05,4.20795e-08,-1.05133e-11,-32264.5,45.888], Tmin=(298.15,'K'), Tmax=(900.246,'K')), NASAPolynomial(coeffs=[1.62851,0.0489964,-2.69352e-05,7.75927e-09,-9.83283e-13,-33392,16.3372], Tmin=(900.246,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-270.36,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370553,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.211594469896184 [kcal/mol] +Sf298: 78.45634662479827 [cal/(mol-K)] +O 13.20340251 11.84786222 11.84786222 +C 11.51314706 12.08754269 12.08754269 +C 13.0090432 11.99253699 11.99253699 +C 10.76976046 10.80125397 10.80125397 +C 10.87782776 13.32594557 13.32594557 +H 11.44978217 12.20185221 12.20185221 +H 13.4387121 11.1300136 11.1300136 +H 13.51679324 12.8988791 12.8988791 +H 9.72220351 10.85333265 10.85333265 +H 10.80046908 10.64544081 10.64544081 +H 11.21736799 9.92630184 9.92630184 +H 10.92652435 13.25966878 13.25966878 +H 9.8279059 13.41760808 13.41760808 +H 11.39325108 14.24071123 14.24071123 +H 14.14925369 11.75789437 11.75789437 +""", +) + + +entry( + index = 347, + label = "NNCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {8,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45951,0.0729166,-7.55736e-05,4.50363e-08,-1.1299e-11,19631.7,44.7921], Tmin=(298.15,'K'), Tmax=(912.268,'K')), NASAPolynomial(coeffs=[2.66897,0.0416609,-2.41818e-05,7.48067e-09,-1.00723e-12,18331.1,11.0558], Tmin=(912.268,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(161.189,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318818,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 41.646360741494995 [kcal/mol] +Sf298: 75.7809590468779 [cal/(mol-K)] +N 14.4305158 11.87757852 11.87757852 +N 14.58917811 12.0568035 12.0568035 +C 13.3054293 10.97410058 10.97410058 +C 11.98122055 11.62642184 11.62642184 +C 10.96157699 11.0267163 11.0267163 +H 13.37974347 10.7360629 10.7360629 +H 13.36862707 10.02144716 10.02144716 +H 15.27590576 11.48860013 11.48860013 +H 11.88176165 12.64582004 12.64582004 +H 15.02538107 12.95974342 12.95974342 +H 15.1975657 11.34284761 11.34284761 +H 11.04666345 10.01611765 10.01611765 +H 10.00889233 11.52283632 11.52283632 +""", +) + + +entry( + index = 348, + label = "COCOON", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.48336,0.0867107,-0.000127773,1.07685e-07,-3.656e-11,-37331.2,40.6156], Tmin=(298.15,'K'), Tmax=(720.934,'K')), NASAPolynomial(coeffs=[7.30916,0.0323741,-1.47099e-05,3.1239e-09,-2.9831e-13,-38743,-3.42263], Tmin=(720.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.333,'kJ/mol'), Cp0=(0.000349944,'J/(mol*K)'), CpInf=(0.00318882,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.85640016122825 [kcal/mol] +Sf298: 94.41604819517069 [cal/(mol-K)] +O 12.10363573 12.0303099 12.0303099 +O 14.13373518 11.1368058 11.1368058 +O 15.78032256 10.77134028 10.77134028 +N 16.05843023 11.37736176 11.37736176 +C 12.89728749 10.84780402 10.84780402 +C 10.86746416 11.86471046 11.86471046 +H 12.42999155 10.06518577 10.06518577 +H 13.01429154 10.49023747 10.49023747 +H 10.34644125 12.81956212 12.81956212 +H 11.03389188 11.60580148 11.60580148 +H 10.2440861 11.08939837 11.08939837 +H 16.85896131 10.87545226 10.87545226 +H 14.56664423 11.81102689 11.81102689 +""", +) + + +entry( + index = 349, + label = "NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90565,0.047507,-6.56535e-05,4.97451e-08,-1.5178e-11,-29783.7,33.1174], Tmin=(298.15,'K'), Tmax=(789.52,'K')), NASAPolynomial(coeffs=[3.82644,0.0184701,-1.04941e-05,3.1751e-09,-4.33758e-13,-30688.9,6.81721], Tmin=(789.52,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.044,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016374,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.09319512430805 [kcal/mol] +Sf298: 67.38919971215381 [cal/(mol-K)] +O 11.69157302 9.86093342 9.86093342 +O 12.51443334 11.93397948 11.93397948 +N 10.33067944 10.42179302 10.42179302 +C 12.67222825 10.76988948 10.76988948 +H 10.46789597 11.35492416 11.35492416 +H 9.91291021 9.84904948 9.84904948 +H 13.63467568 10.26479802 10.26479802 +""", +) + + +entry( + index = 350, + label = "C=COC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66849,0.0832218,-0.000102196,6.74717e-08,-1.80221e-11,-31363.7,44.6739], Tmin=(298.15,'K'), Tmax=(881.046,'K')), NASAPolynomial(coeffs=[5.47628,0.0371634,-2.37791e-05,8.13507e-09,-1.18489e-12,-33151.3,-2.98379], Tmin=(881.046,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.679,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.29149026611617 [kcal/mol] +Sf298: 77.30069514342641 [cal/(mol-K)] +O 12.68608673 12.52476652 12.52476652 +O 10.53811493 13.18010697 13.18010697 +C 11.37125819 12.10871114 12.10871114 +C 13.65441732 11.62414924 11.62414924 +C 10.93435463 10.85557262 10.85557262 +C 14.92004887 11.76377308 11.76377308 +H 13.295359 10.85790317 10.85790317 +H 15.6712231 11.09649907 11.09649907 +H 15.22695488 12.53757337 12.53757337 +H 9.87450844 10.65851387 10.65851387 +H 11.62119339 10.04482735 10.04482735 +H 11.05975352 13.94051749 13.94051749 +""", +) + + +entry( + index = 351, + label = "OCONN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {9,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60495,0.0767409,-0.000104805,7.53468e-08,-2.16361e-11,-23484.8,41.4973], Tmin=(298.15,'K'), Tmax=(832.659,'K')), NASAPolynomial(coeffs=[6.33729,0.02898,-1.87672e-05,6.46138e-09,-9.5399e-13,-25140.6,-4.64764], Tmin=(832.659,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.374,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241321,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.5949458369514 [kcal/mol] +Sf298: 79.08437522365139 [cal/(mol-K)] +O 11.82127436 11.53985967 11.53985967 +O 9.91569945 11.33719828 11.33719828 +O 14.03489086 12.67038009 12.67038009 +N 12.76995473 10.88085464 10.88085464 +N 13.97007404 11.45600876 11.45600876 +C 10.82047231 12.2176988 12.2176988 +H 11.32744356 12.85735284 12.85735284 +H 10.27256285 12.79860096 12.79860096 +H 12.86653336 9.90143366 9.90143366 +H 10.28731661 11.0301001 11.0301001 +""", +) + + +entry( + index = 352, + label = "CC(C)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.72595,0.0939977,-9.00795e-05,5.15484e-08,-1.2783e-11,-35864.6,50.4057], Tmin=(298.15,'K'), Tmax=(907.28,'K')), NASAPolynomial(coeffs=[2.10216,0.0594852,-3.30198e-05,9.62097e-09,-1.22986e-12,-37285,13.4014], Tmin=(907.28,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.814,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.004481,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.75620875697254 [kcal/mol] +Sf298: 83.9109064793622 [cal/(mol-K)] +O 11.21507147 10.41755967 10.41755967 +C 13.0561474 11.69113078 11.69113078 +C 11.81694645 11.73403512 11.73403512 +C 13.76497418 13.05186384 13.05186384 +C 14.04540636 10.60271487 10.60271487 +C 10.79638637 12.80254251 12.80254251 +H 12.69410193 11.43646834 11.43646834 +H 12.15443107 11.91954808 11.91954808 +H 14.67369439 12.97059297 12.97059297 +H 13.14332257 13.82626244 13.82626244 +H 14.06133919 13.39071173 13.39071173 +H 14.45390846 10.82758309 10.82758309 +H 14.88481179 10.54933362 10.54933362 +H 13.5731569 9.62192948 9.62192948 +H 11.19259754 13.80839748 13.80839748 +H 9.89622148 12.71399952 12.71399952 +H 10.5067835 12.68953063 12.68953063 +H 10.40821516 10.42926134 10.42926134 +""", +) + + +entry( + index = 353, + label = "NC=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13393,0.0767662,-8.31611e-05,5.38333e-08,-1.47778e-11,-1606.45,43.0894], Tmin=(298.15,'K'), Tmax=(847.091,'K')), NASAPolynomial(coeffs=[3.03644,0.0429091,-2.32111e-05,6.65455e-09,-8.54713e-13,-2821.3,9.68602], Tmin=(847.091,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.9793,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344735,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.12753998170343878 [kcal/mol] +Sf298: 77.83397559302983 [cal/(mol-K)] +N 14.43635053 11.59546352 11.59546352 +C 10.95160769 12.88282 12.88282 +C 11.62221737 10.49354891 10.49354891 +C 12.05103923 11.91498389 11.91498389 +C 13.32471581 12.33527564 12.33527564 +H 10.20086385 12.93556535 12.93556535 +H 10.41794764 12.57377561 12.57377561 +H 11.33556904 13.89217483 13.89217483 +H 11.11956855 10.39448072 10.39448072 +H 12.45190487 9.78265729 9.78265729 +H 10.90667984 10.16020033 10.16020033 +H 13.55977574 13.38009553 13.38009553 +H 14.34077651 10.59130759 10.59130759 +H 15.31412827 11.89243339 11.89243339 +""", +) + + +entry( + index = 354, + label = "C=C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7224,0.0727505,-8.11088e-05,5.40361e-08,-1.52311e-11,10727.4,41.466], Tmin=(298.15,'K'), Tmax=(828.995,'K')), NASAPolynomial(coeffs=[3.1067,0.0398018,-2.14951e-05,6.0991e-09,-7.75791e-13,9595.04,9.79978], Tmin=(828.995,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.8317,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.308048598216207 [kcal/mol] +Sf298: 77.07192064882229 [cal/(mol-K)] +C 10.82006745 13.11296635 13.11296635 +C 11.09206136 10.82280453 10.82280453 +C 11.74323797 12.03974815 12.03974815 +C 14.34332101 12.28131622 12.28131622 +C 13.04543155 12.15851136 12.15851136 +H 10.1257814 13.44633316 13.44633316 +H 10.214247 12.72208298 12.72208298 +H 11.3758899 13.97788424 13.97788424 +H 10.44916866 10.31962499 10.31962499 +H 10.45391782 11.11617703 11.11617703 +H 11.83127116 10.10933335 10.10933335 +H 14.88013144 11.91176491 11.91176491 +H 14.93805009 12.75433725 12.75433725 +""", +) + + +entry( + index = 355, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.668176,0.0261588,-2.70019e-05,1.56439e-08,-3.78568e-12,-29970.2,10.4986], Tmin=(298.15,'K'), Tmax=(933.746,'K')), NASAPolynomial(coeffs=[1.89411,0.0151833,-9.3721e-06,3.0578e-09,-4.16185e-13,-30448.8,-1.68756], Tmin=(933.746,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.983,'kJ/mol'), Cp0=(8.31819,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.060139403134976 [kcal/mol] +Sf298: 26.665942879783675 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01088041 1.62131741 12.58389657 +Pt 2.82249168 1.62232781 12.58379461 +Pt 5.65151559 1.62424785 12.60145487 +Pt 1.40447646 4.07825791 12.5844626 +Pt 4.2530547 4.08486145 12.64554101 +Pt 7.04836138 4.08481073 12.64918225 +Pt 2.82267007 6.52623627 12.59891653 +Pt 5.65010771 6.50241698 12.64647844 +Pt 8.48314648 6.52512122 12.5998378 +Pt -0.03202573 -0.02173223 14.93529664 +Pt 2.80697748 -0.01974246 14.92220772 +Pt 5.63546593 -0.02855679 14.93433661 +Pt 1.38848291 2.4230366 14.911027 +Pt 4.22023132 2.42733924 14.93354516 +Pt 7.05840221 2.41707155 14.93278543 +Pt 2.79890244 4.87487649 14.93379973 +Pt 5.63984228 4.87943655 15.18805447 +Pt 8.47788331 4.87112929 14.93810142 +O 6.46233355 5.80548762 17.85718512 +C 5.65700438 4.82427708 17.29268988 +H 4.62975645 5.01559278 17.59817289 +H 5.99111209 3.80965446 17.52081567 +H 7.39490595 5.55422836 17.7510304 + + The two lowest frequencies, 0.0 and 42.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 356, + label = "C=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {11,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {5,D} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38353,0.089272,-0.00012305,8.75682e-08,-2.47298e-11,-89169.6,44.4341], Tmin=(298.15,'K'), Tmax=(846.588,'K')), NASAPolynomial(coeffs=[7.7103,0.0321328,-2.18135e-05,7.85044e-09,-1.18991e-12,-91217.3,-11.898], Tmin=(846.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-742.853,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00267131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -173.754229702993 [kcal/mol] +Sf298: 82.11894529767606 [cal/(mol-K)] +O 12.5530656 13.06122949 13.06122949 +O 10.46938074 12.0800664 12.0800664 +O 13.56069662 14.94311251 14.94311251 +O 12.48593051 13.8660871 13.8660871 +C 11.79863899 11.92260802 11.92260802 +C 12.82542604 13.94822404 13.94822404 +C 12.35990008 10.80756767 10.80756767 +H 13.41620292 10.77795464 10.77795464 +H 11.75429976 9.93205607 9.93205607 +H 13.7623555 15.56079194 15.56079194 +H 10.33711446 12.8633586 12.8633586 +""", +) + + +entry( + index = 357, + label = "CCCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.12364,0.0662777,-6.07944e-05,3.31756e-08,-7.93205e-12,14699.5,44.0926], Tmin=(298.15,'K'), Tmax=(924.599,'K')), NASAPolynomial(coeffs=[1.00615,0.0440837,-2.47861e-05,7.21062e-09,-9.10971e-13,13750.9,19.7468], Tmin=(924.599,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.284,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318837,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.673869677877274 [kcal/mol] +Sf298: 75.37112906842194 [cal/(mol-K)] +N 13.72166303 10.87550467 10.87550467 +N 14.53561995 11.76008891 11.76008891 +C 11.43441459 10.9791332 10.9791332 +C 12.93816013 11.01673251 11.01673251 +C 10.94585767 12.19948849 12.19948849 +H 10.90208951 10.9060203 10.9060203 +H 11.21777192 10.06319376 10.06319376 +H 13.20915742 10.15603047 10.15603047 +H 13.22009311 11.94251387 11.94251387 +H 11.13475915 13.12546766 13.12546766 +H 9.87179146 12.1348016 12.1348016 +H 11.44559873 12.27564388 12.27564388 +H 14.56072964 12.53413788 12.53413788 +""", +) + + +entry( + index = 358, + label = "NOCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.03803,0.0696513,-7.53913e-05,4.67851e-08,-1.2171e-11,3359.5,42.6496], Tmin=(298.15,'K'), Tmax=(886.697,'K')), NASAPolynomial(coeffs=[2.90517,0.0383293,-2.24042e-05,6.94608e-09,-9.3849e-13,2128.22,9.98766], Tmin=(886.697,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.1977,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293008,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.280863085470541 [kcal/mol] +Sf298: 74.40460468259344 [cal/(mol-K)] +O 14.1657963 11.1814718 11.1814718 +N 15.57928959 11.43080914 11.43080914 +C 13.43050083 11.52610395 11.52610395 +C 12.00993935 11.09295514 11.09295514 +C 10.95245727 11.89365923 11.89365923 +H 13.88236151 10.99613963 10.99613963 +H 13.50310675 12.60681214 12.60681214 +H 11.87560404 10.04128585 10.04128585 +H 11.06186289 12.9486296 12.9486296 +H 9.94243822 11.51894808 11.51894808 +H 15.89206071 10.88567493 10.88567493 +H 15.6730306 12.41449371 12.41449371 +""", +) + + +entry( + index = 359, + label = "[O-]N=[NH+]CC=C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19236,0.0770514,-9.0335e-05,5.90374e-08,-1.59132e-11,9160.73,44.8984], Tmin=(298.15,'K'), Tmax=(866.124,'K')), NASAPolynomial(coeffs=[4.17406,0.0384127,-2.34182e-05,7.53052e-09,-1.04611e-12,7711.47,5.73784], Tmin=(866.124,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(74.5104,'kJ/mol'), Cp0=(0.00034472,'J/(mol*K)'), CpInf=(0.00293015,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.153205322625993 [kcal/mol] +Sf298: 80.39012061922448 [cal/(mol-K)] +O 15.74353548 12.43229707 12.43229707 +N 13.95215946 11.27976253 11.27976253 +N 14.77888602 12.27333537 12.27333537 +C 12.7028359 11.0724751 11.0724751 +C 11.51230569 11.71986425 11.71986425 +C 10.79763598 12.69859444 12.69859444 +H 12.85948213 11.48572571 11.48572571 +H 12.55221037 9.99330083 9.99330083 +H 11.24919495 11.34721563 11.34721563 +H 14.15876103 10.79977541 10.79977541 +H 11.03581209 13.09769097 13.09769097 +H 9.94755194 13.13353273 13.13353273 +""", +) + + +entry( + index = 360, + label = "OC(=O)ON=N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78378,0.0684122,-0.000101048,7.62283e-08,-2.26909e-11,-43970.6,38.3011], Tmin=(298.15,'K'), Tmax=(810.346,'K')), NASAPolynomial(coeffs=[6.65775,0.021807,-1.47781e-05,5.2544e-09,-7.94631e-13,-45500.8,-5.26325], Tmin=(810.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-366.194,'kJ/mol'), Cp0=(0.00034472,'J/(mol*K)'), CpInf=(0.00189531,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.48469182988484 [kcal/mol] +Sf298: 77.44033292667486 [cal/(mol-K)] +O 13.14360686 11.01253397 11.01253397 +O 15.28185661 10.69591494 10.69591494 +O 13.88603944 9.58710718 9.58710718 +N 11.77056177 10.64258457 10.64258457 +N 11.00792929 11.28436692 11.28436692 +C 14.07693543 10.3397605 10.3397605 +H 15.94467867 10.21661345 10.21661345 +H 10.0661168 11.00351336 11.00351336 +""", +) + + +entry( + index = 361, + label = "OC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,T} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.57103,0.0520432,-8.34364e-05,6.76872e-08,-2.14634e-11,-34566.3,31.4046], Tmin=(298.15,'K'), Tmax=(770.378,'K')), NASAPolynomial(coeffs=[5.83804,0.0135735,-8.53243e-06,2.86729e-09,-4.28354e-13,-35707.9,-2.40706], Tmin=(770.378,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-287.388,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.24614531326868 [kcal/mol] +Sf298: 69.18103328297593 [cal/(mol-K)] +O 11.04730799 9.98937936 9.98937936 +O 11.38455306 12.02058104 12.02058104 +N 14.25540872 10.183391 10.183391 +C 11.77580743 10.93134458 10.93134458 +C 13.14623515 10.4669754 10.4669754 +H 10.1531308 10.35323799 10.35323799 +""", +) + + +entry( + index = 362, + label = "CN=NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {7,D} +4 N u0 p1 c0 {5,D} {6,S} +5 N u0 p1 c0 {1,S} {4,D} +6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32754,0.0862605,-0.000124772,9.55259e-08,-2.91201e-11,-48518.1,41.3206], Tmin=(298.15,'K'), Tmax=(792.32,'K')), NASAPolynomial(coeffs=[7.81664,0.0300026,-1.82722e-05,5.9205e-09,-8.48573e-13,-50284.2,-9.84994], Tmin=(792.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-404.016,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00267021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -92.61495131490443 [kcal/mol] +Sf298: 86.07401014015896 [cal/(mol-K)] +O 13.01344467 11.46727946 11.46727946 +O 11.06269776 12.33396583 12.33396583 +O 11.16006001 10.1063702 10.1063702 +N 14.96671377 10.33935779 10.33935779 +N 13.8056037 10.16005401 10.16005401 +C 15.78218194 11.40146903 11.40146903 +C 11.71900638 11.17757939 11.17757939 +H 16.8226146 11.20142761 11.20142761 +H 15.45640516 12.35574464 12.35574464 +H 15.6036249 11.39472049 11.39472049 +H 10.13765785 12.07084416 12.07084416 +""", +) + + +entry( + index = 363, + label = "CN=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92728,0.0508577,-6.99074e-05,5.44341e-08,-1.71573e-11,11002.6,32.8337], Tmin=(298.15,'K'), Tmax=(768.348,'K')), NASAPolynomial(coeffs=[3.93403,0.0203458,-1.03445e-05,2.75691e-09,-3.4394e-13,10101.8,6.10043], Tmin=(768.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(91.1342,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.182397852343307 [kcal/mol] +Sf298: 68.26394492534283 [cal/(mol-K)] +N 12.0432018 10.25158527 10.25158527 +N 14.3994177 10.32298368 10.32298368 +C 10.84092311 10.7108143 10.7108143 +C 13.20687902 10.3951623 10.3951623 +H 10.51140824 9.94952771 9.94952771 +H 11.00099437 11.64897143 11.64897143 +H 10.05122977 10.85369442 10.85369442 +H 15.02614029 11.05408392 11.05408392 +""", +) + + +entry( + index = 364, + label = "ONC=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39674,0.0696441,-9.15369e-05,6.50355e-08,-1.85875e-11,15378.3,39.2193], Tmin=(298.15,'K'), Tmax=(835.67,'K')), NASAPolynomial(coeffs=[5.27276,0.0281472,-1.70521e-05,5.61487e-09,-8.11305e-13,13929.3,-1.04971], Tmin=(835.67,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(126.739,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241301,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.32625455001274 [kcal/mol] +Sf298: 73.714139895201 [cal/(mol-K)] +O 9.84501382 12.08274732 12.08274732 +N 10.74868142 11.14616794 11.14616794 +C 11.89992438 11.85438756 11.85438756 +C 14.32691225 11.08111899 11.08111899 +C 13.12400529 11.50195354 11.50195354 +H 11.01991351 10.48339391 10.48339391 +H 11.69378554 12.66696758 12.66696758 +H 14.80838502 10.28722716 10.28722716 +H 14.90490014 11.51899825 11.51899825 +H 9.00437276 11.91993714 11.91993714 +""", +) + + +entry( + index = 365, + label = "C=CCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.70889,0.0638083,-6.79682e-05,4.15102e-08,-1.06883e-11,27900.7,41.8867], Tmin=(298.15,'K'), Tmax=(889.633,'K')), NASAPolynomial(coeffs=[2.42716,0.036219,-2.145e-05,6.65059e-09,-8.92116e-13,26809,13.0014], Tmin=(889.633,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(230.378,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267216,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.83956596505571 [kcal/mol] +Sf298: 73.72304531917314 [cal/(mol-K)] +N 14.00583665 12.34260351 12.34260351 +N 14.81743894 12.72633675 12.72633675 +C 13.37699793 11.01639662 11.01639662 +C 11.87519072 11.0822009 11.0822009 +C 11.12996551 12.1858031 12.1858031 +H 13.6629549 10.43825121 10.43825121 +H 13.78705209 10.49601339 10.49601339 +H 11.39488165 10.10953517 10.10953517 +H 11.56076414 13.17560294 13.17560294 +H 10.05100454 12.12148383 12.12148383 +H 14.94527026 12.0094002 12.0094002 +""", +) + + +entry( + index = 366, + label = "OC(=C)N=N", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17836,0.0651483,-8.67551e-05,6.15561e-08,-1.75098e-11,5297.75,38.3418], Tmin=(298.15,'K'), Tmax=(839.005,'K')), NASAPolynomial(coeffs=[5.10298,0.0256702,-1.61813e-05,5.48384e-09,-8.03388e-13,3908.01,-0.157948], Tmin=(839.005,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.9979,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.097999236193631 [kcal/mol] +Sf298: 72.14538564637895 [cal/(mol-K)] +O 10.77323779 10.04164822 10.04164822 +N 12.86725105 10.8696406 10.8696406 +N 13.74323848 11.55929139 11.55929139 +C 11.52267749 11.17965509 11.17965509 +C 11.07492741 12.41465072 12.41465072 +H 10.0223329 12.62126703 12.62126703 +H 11.77440056 13.23375689 13.23375689 +H 9.85149023 10.25185701 10.25185701 +H 14.64631255 11.26585736 11.26585736 +""", +) + + +entry( + index = 367, + label = "C=C=C=CO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {5,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78564,0.0657998,-9.26237e-05,6.96495e-08,-2.08746e-11,6491.36,36.0595], Tmin=(298.15,'K'), Tmax=(805.605,'K')), NASAPolynomial(coeffs=[5.73201,0.0235033,-1.3861e-05,4.46348e-09,-6.43531e-13,5119.14,-3.19112], Tmin=(805.605,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.2914,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215439,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.685697766994787 [kcal/mol] +Sf298: 72.05281370575834 [cal/(mol-K)] +O 15.52464999 11.69661424 11.69661424 +C 14.4757557 10.87529243 10.87529243 +C 10.68138749 11.77528739 11.77528739 +C 13.19439317 11.19452343 11.19452343 +C 11.96279429 11.47206295 11.47206295 +H 14.83246526 9.9125794 9.9125794 +H 10.35775443 12.74480021 12.74480021 +H 9.91282403 11.0640206 11.0640206 +H 15.1671553 12.54461465 12.54461465 +""", +) + + +entry( + index = 368, + label = "1Ou0p2c0{2,S}{6,S}{7,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.628,0.0179079,-9.61745e-06,2.45797e-09,-2.08602e-13,-32095.9,1.42572], Tmin=(298.15,'K'), Tmax=(1233.07,'K')), NASAPolynomial(coeffs=[2.08164,0.0169285,-9.0248e-06,2.46126e-09,-2.749e-13,-32245.2,-1.0096], Tmin=(1233.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-266.09,'kJ/mol'), Cp0=(8.3146,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.39611390914216 [kcal/mol] +Sf298: 31.062775588813654 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00746202 1.56304796 12.58961586 +Pt 2.8213874 1.56448763 12.58604143 +Pt 5.65430523 1.55509159 12.60076939 +Pt 1.4091692 4.00985667 12.59016049 +Pt 4.24869168 4.01577808 12.61790558 +Pt 7.06144281 4.01347559 12.61329931 +Pt 2.8208119 6.46062295 12.59770321 +Pt 5.65339688 6.46019865 12.60006518 +Pt 8.48819992 6.46057455 12.593266 +Pt -0.03424597 -0.1730036 14.91724307 +Pt 2.81704516 -0.17006035 14.90639557 +Pt 5.63663781 -0.18023786 14.94634904 +Pt 1.38689592 2.27194825 14.93381122 +Pt 4.21294725 2.25906587 14.93112824 +Pt 7.05575364 2.26235692 14.93229826 +Pt 2.78689621 4.72375396 14.93885598 +Pt 5.61757372 4.71141327 14.96959371 +Pt 8.47795723 4.72736026 14.92994486 +O 5.78270861 4.99861198 17.50284754 +C 5.18093725 4.04977301 18.41935225 +H 5.51725898 3.02886884 18.21635703 +H 4.10528618 4.11384757 18.26261787 +H 5.42043708 4.32823027 19.44889671 +H 6.74592434 4.96657105 17.60704679 + + The two lowest frequencies, 0.0 and 53.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 369, + label = "CCCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.69034,0.0801486,-8.39816e-05,5.08808e-08,-1.30521e-11,-3830.18,47.0573], Tmin=(298.15,'K'), Tmax=(891.327,'K')), NASAPolynomial(coeffs=[2.84914,0.0463096,-2.70274e-05,8.27676e-09,-1.101e-12,-5174.04,11.552], Tmin=(891.327,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-33.8889,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344735,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.601926269065677 [kcal/mol] +Sf298: 81.30545763850701 [cal/(mol-K)] +O 15.05833044 12.64267325 12.64267325 +N 13.73572036 11.03836276 11.03836276 +N 14.76352309 11.86464473 11.86464473 +C 11.89088001 12.0905318 12.0905318 +C 12.97282726 11.00393469 11.00393469 +C 10.83162377 12.01620461 12.01620461 +H 11.4168788 11.98785396 11.98785396 +H 12.37738919 13.06839961 13.06839961 +H 12.52757576 10.0077681 10.0077681 +H 13.68725164 11.1194702 11.1194702 +H 10.34607222 11.03562318 11.03562318 +H 10.0551398 12.76714513 12.76714513 +H 11.26873833 12.1999393 12.1999393 +H 13.51361014 10.42929338 10.42929338 +""", +) + + +entry( + index = 370, + label = "CNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {10,S} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60658,0.0616116,-6.17366e-05,3.72525e-08,-9.66041e-12,1210.87,40.6032], Tmin=(298.15,'K'), Tmax=(882.141,'K')), NASAPolynomial(coeffs=[1.79544,0.037116,-2.00832e-05,5.77282e-09,-7.38814e-13,257.822,15.2191], Tmin=(882.141,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.49407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.761541321414161 [kcal/mol] +Sf298: 71.50912177062773 [cal/(mol-K)] +N 12.27057771 10.61881245 10.61881245 +N 10.24189429 12.04553242 12.04553242 +C 11.06280324 10.84868852 10.84868852 +C 13.31134816 11.63545477 11.63545477 +H 10.41613972 9.98024083 9.98024083 +H 11.36946378 10.87029324 10.87029324 +H 13.01206868 12.65085774 12.65085774 +H 13.62949846 11.68116362 11.68116362 +H 14.17662947 11.34789745 11.34789745 +H 12.02549032 10.49230791 10.49230791 +H 10.77018428 12.89710211 12.89710211 +H 9.90494059 12.07305808 12.07305808 +""", +) + + +entry( + index = 371, + label = "CN=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,T} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.84625,0.0562598,-8.15356e-05,6.50927e-08,-2.08838e-11,34673.5,33.1014], Tmin=(298.15,'K'), Tmax=(756.005,'K')), NASAPolynomial(coeffs=[4.84486,0.020859,-1.12993e-05,3.1592e-09,-4.04235e-13,33661.8,2.69188], Tmin=(756.005,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(288.151,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 71.58047859481653 [kcal/mol] +Sf298: 72.05851261213644 [cal/(mol-K)] +N 11.90002453 10.745922 10.745922 +N 12.96757907 10.80069893 10.80069893 +N 15.20916516 10.60962747 10.60962747 +C 10.71329311 10.88683974 10.88683974 +C 14.12118769 10.68748985 10.68748985 +H 10.08560306 10.01049845 10.01049845 +H 10.94565587 10.99861127 10.99861127 +H 10.16072533 11.75117658 11.75117658 +""", +) + + +entry( + index = 372, + label = "C=C=CC(=C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42924,0.083612,-0.000105427,7.17887e-08,-1.97521e-11,-365.144,43.5874], Tmin=(298.15,'K'), Tmax=(860.517,'K')), NASAPolynomial(coeffs=[5.79336,0.0360896,-2.25819e-05,7.60076e-09,-1.10242e-12,-2124.34,-4.19421], Tmin=(860.517,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.70791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293056,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.443747850698039 [kcal/mol] +Sf298: 77.86495764133463 [cal/(mol-K)] +O 11.8752776 12.40085882 12.40085882 +C 11.70054323 11.39001223 11.39001223 +C 12.90162318 11.10540636 11.10540636 +C 10.54245649 10.72575824 10.72575824 +C 15.2053602 12.32688887 12.32688887 +C 14.05471009 11.72454364 11.72454364 +H 12.80526653 10.31417124 10.31417124 +H 10.46971843 9.94483425 9.94483425 +H 9.65901856 10.95029352 10.95029352 +H 15.97827139 11.97155008 11.97155008 +H 15.4348699 13.20857836 13.20857836 +H 11.04324339 12.54041289 12.54041289 +""", +) + + +entry( + index = 373, + label = "CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94661,0.0738526,-8.19976e-05,5.35254e-08,-1.47063e-11,-24808.3,42.4018], Tmin=(298.15,'K'), Tmax=(848.337,'K')), NASAPolynomial(coeffs=[3.22256,0.0400435,-2.22072e-05,6.53108e-09,-8.54984e-13,-26024.5,8.99503], Tmin=(848.337,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-207.799,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.36140370365639 [kcal/mol] +Sf298: 76.9603773879267 [cal/(mol-K)] +O 14.24090266 12.98987404 12.98987404 +C 14.01606748 10.80470669 10.80470669 +C 10.87966153 11.27414888 11.27414888 +C 13.30641957 12.02660396 12.02660396 +C 11.98450336 12.22630644 12.22630644 +H 13.32635154 10.00576082 10.00576082 +H 14.70322314 10.43896962 10.43896962 +H 14.61859231 11.04809117 11.04809117 +H 10.26391329 11.04444417 11.04444417 +H 10.20741124 11.70765682 11.70765682 +H 11.24799557 10.32962003 10.32962003 +H 11.66322986 13.18848185 13.18848185 +H 13.77458852 13.77251975 13.77251975 +""", +) + + +entry( + index = 374, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846039,0.0257735,-3.53234e-05,2.98955e-08,-1.03814e-11,8547.67,25.8001], Tmin=(298.15,'K'), Tmax=(706.176,'K')), NASAPolynomial(coeffs=[1.72869,0.0111876,-4.3377e-06,6.39842e-10,-2.30772e-14,8184.07,14.2746], Tmin=(706.176,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946334 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 375, + label = "CC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91705,0.08578,-8.61662e-05,5.18897e-08,-1.34895e-11,-33223.3,47.6507], Tmin=(298.15,'K'), Tmax=(874.835,'K')), NASAPolynomial(coeffs=[2.35457,0.0525348,-2.91684e-05,8.45819e-09,-1.07918e-12,-34495.7,13.5411], Tmin=(874.835,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-278.332,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00396405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.684171393104904 [kcal/mol] +Sf298: 83.07602026487965 [cal/(mol-K)] +O 12.71168979 12.03437802 12.03437802 +C 11.71136732 12.19571285 12.19571285 +C 11.06398778 10.8817455 10.8817455 +C 10.6706899 13.13318494 13.13318494 +C 14.13394152 11.29427138 11.29427138 +C 12.84198445 11.86858465 11.86858465 +H 12.16848934 12.68639703 12.68639703 +H 11.7849701 10.22497718 10.22497718 +H 10.61692436 10.33689933 10.33689933 +H 10.27328414 11.10863998 11.10863998 +H 11.12702553 14.07065639 14.07065639 +H 9.89345952 13.36622339 13.36622339 +H 10.20230523 12.67705979 12.67705979 +H 14.93799288 11.45883258 11.45883258 +H 14.39285869 11.7229181 11.7229181 +H 14.01713113 10.21454932 10.21454932 +""", +) + + +entry( + index = 376, + label = "ON=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.752779,0.0439339,-7.78691e-05,6.87318e-08,-2.3401e-11,-19319.2,27.1183], Tmin=(298.15,'K'), Tmax=(727.452,'K')), NASAPolynomial(coeffs=[5.75761,0.00813317,-4.04337e-06,1.07034e-09,-1.46525e-13,-20266.4,-2.21845], Tmin=(727.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.148,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112037,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.07809180866733 [kcal/mol] +Sf298: 65.62671666120215 [cal/(mol-K)] +O 10.54696944 10.50514109 10.50514109 +O 13.95068618 10.52645661 10.52645661 +N 11.63490383 10.66845212 10.66845212 +C 12.78956251 10.57573099 10.57573099 +H 9.79048132 10.65881753 10.65881753 +""", +) + + +entry( + index = 377, + label = "CN=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95395,0.0588655,-6.70387e-05,4.45705e-08,-1.24898e-11,-8465.84,38.3887], Tmin=(298.15,'K'), Tmax=(830.482,'K')), NASAPolynomial(coeffs=[2.65052,0.0318719,-1.82841e-05,5.43333e-09,-7.08488e-13,-9396.73,12.3913], Tmin=(830.482,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4383,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241304,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.390807030685139 [kcal/mol] +Sf298: 72.52024534310209 [cal/(mol-K)] +O 11.46818427 9.95403468 9.95403468 +N 13.20374731 12.3421457 12.3421457 +C 14.05155825 11.15995323 11.15995323 +C 11.93082128 12.27608647 12.27608647 +C 11.06479687 11.07539778 11.07539778 +H 14.03010197 10.77284936 10.77284936 +H 13.7216751 10.34526455 10.34526455 +H 15.07204633 11.44495601 11.44495601 +H 11.37507511 13.21026789 13.21026789 +H 9.9744055 11.28287029 11.28287029 +""", +) + + +entry( + index = 378, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.278482,0.0232967,-3.68175e-05,3.44451e-08,-1.29746e-11,-15937.4,-0.969872], Tmin=(298.15,'K'), Tmax=(647.524,'K')), NASAPolynomial(coeffs=[2.53456,0.00935961,-4.53119e-06,1.20342e-09,-1.40116e-13,-16229.5,-10.8736], Tmin=(647.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-131.823,'kJ/mol'), Cp0=(0.0409715,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.972855254554243 [kcal/mol] +Sf298: 12.325786063160287 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04692802 1.6079735 12.63808426 +Pt 2.80366659 1.60461498 12.58461452 +Pt 5.64733252 1.61491763 12.65538723 +Pt 1.3830474 4.05669303 12.59624987 +Pt 4.21186407 4.05711705 12.60280489 +Pt 7.04167508 4.04540192 12.63382761 +Pt 2.79730026 6.50637807 12.60203177 +Pt 5.63436249 6.51296402 12.58415413 +Pt 8.46141508 6.51381588 12.58512886 +Pt -0.07280516 -0.10475119 14.93735184 +Pt 2.74571478 -0.07788937 14.94541345 +Pt 5.56468612 -0.10543124 14.94309896 +Pt 1.36018195 2.37556727 14.92581123 +Pt 4.13405049 2.37611164 14.94619368 +Pt 6.97648636 2.36422907 15.04653631 +Pt 2.74497095 4.82554867 14.95480891 +Pt 5.56194467 4.85027093 14.93525247 +Pt 8.42498631 4.84740511 14.9273083 +N 7.0394616 2.4199745 17.21593322 +H 7.94815833 2.09869258 17.54157098 +H 6.31299636 1.81655578 17.59405349 +H 6.88631464 3.37363951 17.53573047 +""", +) + + +entry( + index = 379, + label = "O=C=C=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04857,0.0546366,-8.06511e-05,6.23356e-08,-1.90974e-11,-23032.2,33.7569], Tmin=(298.15,'K'), Tmax=(790.247,'K')), NASAPolynomial(coeffs=[5.19384,0.0179783,-1.107e-05,3.63693e-09,-5.27999e-13,-24176.9,0.521252], Tmin=(790.247,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.835,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163723,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.34930065871854 [kcal/mol] +Sf298: 70.14613780196079 [cal/(mol-K)] +O 11.05954212 9.98726939 9.98726939 +O 15.12710903 10.13737534 10.13737534 +C 11.7014454 11.18332147 11.18332147 +C 13.01918857 11.32688489 11.32688489 +C 14.07062993 10.61127631 10.61127631 +H 11.04529333 12.02069277 12.02069277 +H 10.10865294 10.1116766 10.1116766 +""", +) + + +entry( + index = 380, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01748,0.0382048,-6.26605e-05,5.30279e-08,-1.74859e-11,1858.33,27.6962], Tmin=(298.15,'K'), Tmax=(747.679,'K')), NASAPolynomial(coeffs=[4.39232,0.00926088,-4.58887e-06,1.24467e-09,-1.70047e-13,1049.43,3.17051], Tmin=(747.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033154 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 381, + label = "OC=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45077,0.0578168,-8.22749e-05,6.22333e-08,-1.8689e-11,-36255.5,34.7411], Tmin=(298.15,'K'), Tmax=(806.079,'K')), NASAPolynomial(coeffs=[5.21015,0.0198012,-1.15334e-05,3.72682e-09,-5.43615e-13,-37490.6,-0.56692], Tmin=(806.079,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-302.043,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.61282714422204 [kcal/mol] +Sf298: 69.28834885533675 [cal/(mol-K)] +O 9.97856583 11.00515488 11.00515488 +O 13.43800238 11.83142231 11.83142231 +C 11.19343953 11.62938649 11.62938649 +C 12.3126086 11.05553833 11.05553833 +H 11.14644815 12.68261025 12.68261025 +H 12.37269111 10.0009413 10.0009413 +H 10.05100124 10.07385949 10.07385949 +H 14.2274644 11.33636606 11.33636606 +""", +) + + +entry( + index = 382, + label = "OCCN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27064,0.0649804,-7.98984e-05,5.46995e-08,-1.53517e-11,-18027.1,40.3556], Tmin=(298.15,'K'), Tmax=(840.38,'K')), NASAPolynomial(coeffs=[3.98713,0.0304369,-1.82445e-05,5.79225e-09,-8.03244e-13,-19247,6.60289], Tmin=(840.38,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.038,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.22740206155846 [kcal/mol] +Sf298: 75.49645828440224 [cal/(mol-K)] +O 10.05942372 12.12702464 12.12702464 +O 14.01285299 11.86571631 11.86571631 +N 12.96673647 11.96196188 11.96196188 +C 12.0045437 10.8431318 10.8431318 +C 10.6277035 11.45383392 11.45383392 +H 11.94175587 10.30423755 10.30423755 +H 12.36716594 10.18767258 10.18767258 +H 9.9363642 10.64895487 10.64895487 +H 10.70580061 12.12115238 12.12115238 +H 10.63893137 12.86454102 12.86454102 +""", +) + + +entry( + index = 383, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45444,0.0318698,-4.23828e-05,2.98058e-08,-8.43761e-12,-4426.92,4.23466], Tmin=(298.15,'K'), Tmax=(831.285,'K')), NASAPolynomial(coeffs=[2.33597,0.0136314,-9.47354e-06,3.41412e-09,-5.00758e-13,-5057.11,-13.3516], Tmin=(831.285,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.2346,'kJ/mol'), Cp0=(2.77398e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.480496255429343 [kcal/mol] +Sf298: 7.571625964543336 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06897982 1.65806078 12.57641272 +Pt 2.88696435 1.68779571 12.56734759 +Pt 5.71060888 1.65715352 12.57726795 +Pt 1.44571405 4.15162096 12.68291298 +Pt 4.32629242 4.13541554 12.66113734 +Pt 7.12881213 4.12097486 12.61129478 +Pt 2.8945438 6.56585502 12.60992494 +Pt 5.72508702 6.54430325 12.63172041 +Pt 8.55692837 6.55404031 12.62267199 +Pt 0.13295195 0.0662056 14.94224226 +Pt 2.96574623 0.11747422 14.86551712 +Pt 5.81429103 0.06358871 14.93819381 +Pt 1.57580228 2.49183159 14.94587034 +Pt 4.3852825 2.49138527 14.94335329 +Pt 7.21665804 2.46125871 14.85627235 +Pt 2.98616094 4.96066136 14.98050321 +Pt 5.78303979 4.95370048 15.11397715 +Pt 8.683411 4.92468264 15.06433042 +N 7.85702681 5.00117901 16.96256999 +C 6.56984574 4.99812531 16.91190347 +H 5.96659125 5.01313516 17.82354383 +H 8.3648485 5.01645023 17.84404706 +""", +) + + +entry( + index = 384, + label = "N=NC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03347,0.044985,-5.74014e-05,4.09868e-08,-1.19896e-11,30740.3,33.4549], Tmin=(298.15,'K'), Tmax=(811.403,'K')), NASAPolynomial(coeffs=[2.94606,0.0204377,-1.2023e-05,3.70356e-09,-5.02528e-13,29932.2,10.4722], Tmin=(811.403,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(254.996,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163746,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 62.99551258452569 [kcal/mol] +Sf298: 65.70657193895516 [cal/(mol-K)] +N 11.94741923 11.32612122 11.32612122 +N 9.69233976 11.78277374 11.78277374 +N 12.9966674 10.74361548 10.74361548 +C 10.81531607 11.26015927 11.26015927 +H 10.98920486 10.71585197 10.71585197 +H 9.72718758 12.24135445 12.24135445 +H 12.88719069 10.27694816 10.27694816 +""", +) + + +entry( + index = 385, + label = "C=C=COCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.96581,0.0900522,-9.91139e-05,6.27582e-08,-1.67153e-11,-18846.9,47.8468], Tmin=(298.15,'K'), Tmax=(866.376,'K')), NASAPolynomial(coeffs=[3.78134,0.0496745,-2.92185e-05,8.98422e-09,-1.2012e-12,-20362.8,6.89992], Tmin=(866.376,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.711,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370559,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.95467150977335 [kcal/mol] +Sf298: 84.4790383757851 [cal/(mol-K)] +O 14.8955138 12.89950245 12.89950245 +O 13.04396578 11.84183304 11.84183304 +C 14.41873049 11.71356492 11.71356492 +C 16.27886467 12.8157957 12.8157957 +C 12.24831314 11.79856856 11.79856856 +C 9.74281077 12.5474013 12.5474013 +C 10.99623703 12.1792894 12.1792894 +H 14.62707747 10.84593684 10.84593684 +H 14.88533358 11.56767319 11.56767319 +H 16.46923397 12.00109518 12.00109518 +H 16.90374568 12.66241235 12.66241235 +H 16.54270117 13.76515219 13.76515219 +H 12.72621088 11.41341304 11.41341304 +H 8.94037562 11.8582794 11.8582794 +H 9.44977112 13.56202856 13.56202856 +""", +) + + +entry( + index = 386, + label = "NOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62384,0.0609655,-8.65183e-05,6.44937e-08,-1.91049e-11,-56991.5,36.4631], Tmin=(298.15,'K'), Tmax=(813.305,'K')), NASAPolynomial(coeffs=[5.44583,0.0212782,-1.33239e-05,4.49774e-09,-6.63357e-13,-58304.2,-0.800993], Tmin=(813.305,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-474.52,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189625,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.71016831000661 [kcal/mol] +Sf298: 72.27916367760464 [cal/(mol-K)] +O 12.08375255 10.83377668 10.83377668 +O 14.21931434 10.40371835 10.40371835 +O 13.04499203 10.02669524 10.02669524 +N 10.83157032 10.98974401 10.98974401 +C 13.10549528 10.38107166 10.38107166 +H 11.02257042 10.51042743 10.51042743 +H 10.20689102 10.37539762 10.37539762 +H 14.94223995 10.08182191 10.08182191 +""", +) + + +entry( + index = 387, + label = "OONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.06952,0.0600546,-9.63158e-05,7.7545e-08,-2.42293e-11,-12551.3,32.7257], Tmin=(298.15,'K'), Tmax=(784.877,'K')), NASAPolynomial(coeffs=[6.9488,0.0140917,-8.46987e-06,2.92544e-09,-4.6008e-13,-13966.9,-8.59748], Tmin=(784.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.549,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163787,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.27587911217957 [kcal/mol] +Sf298: 69.93255710235037 [cal/(mol-K)] +O 11.88640583 10.34604613 10.34604613 +O 9.98899068 11.67104212 11.67104212 +O 13.06551042 11.22017198 11.22017198 +N 10.89348603 11.12099493 11.12099493 +H 10.32770393 10.3549417 10.3549417 +H 10.29799025 12.5864128 12.5864128 +H 13.48855118 11.12090409 11.12090409 +""", +) + + +entry( + index = 388, + label = "C=CCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.52897,0.0894041,-9.02267e-05,5.25607e-08,-1.29815e-11,-22779,49.8457], Tmin=(298.15,'K'), Tmax=(919.472,'K')), NASAPolynomial(coeffs=[2.85305,0.0529409,-3.07438e-05,9.43399e-09,-1.25601e-12,-24320.5,10.1107], Tmin=(919.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.957,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396397,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.03992368399057 [kcal/mol] +Sf298: 82.3118426046338 [cal/(mol-K)] +O 11.28029176 10.50376818 10.50376818 +C 11.93589638 11.69323674 11.69323674 +C 12.76500464 12.22179053 12.22179053 +C 10.90960859 12.69908925 12.69908925 +C 13.80890811 13.26333219 13.26333219 +C 14.25591644 13.67169733 13.67169733 +H 12.609922 11.39972567 11.39972567 +H 13.26178634 11.36324178 11.36324178 +H 12.08180956 12.61119352 12.61119352 +H 11.38974905 13.6233221 13.6233221 +H 10.36062165 12.28784009 12.28784009 +H 10.192657 12.93934461 12.93934461 +H 14.25614164 13.70602846 13.70602846 +H 13.88067168 13.28757471 13.28757471 +H 15.03662281 14.4199395 14.4199395 +H 10.7215494 10.14719369 10.14719369 +""", +) + + +entry( + index = 389, + label = "C=CC=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84059,0.0852254,-9.58434e-05,6.09984e-08,-1.612e-11,-17798.6,46.3615], Tmin=(298.15,'K'), Tmax=(879.326,'K')), NASAPolynomial(coeffs=[4.11331,0.0444942,-2.63612e-05,8.31951e-09,-1.14275e-12,-19373.2,4.31564], Tmin=(879.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-150.009,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.17216258609188 [kcal/mol] +Sf298: 80.34677469713152 [cal/(mol-K)] +O 11.68918768 11.92956758 11.92956758 +C 10.73214978 10.77715964 10.77715964 +C 11.93428614 11.15651321 11.15651321 +C 13.20286757 10.78848338 10.78848338 +C 14.36392938 11.13363081 11.13363081 +C 15.61856622 10.73598773 10.73598773 +H 11.01202684 10.15099242 10.15099242 +H 10.01138472 10.22166683 10.22166683 +H 10.21936627 11.665882 11.665882 +H 13.35235855 10.1818742 10.1818742 +H 14.18959358 11.7433673 11.7433673 +H 15.84035321 10.11473418 10.11473418 +H 16.45151491 11.01423117 11.01423117 +H 10.74255254 12.10313665 12.10313665 +""", +) + + +entry( + index = 390, + label = "CON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.59564,0.0526387,-6.18622e-05,4.23066e-08,-1.20722e-11,-1042.13,35.8726], Tmin=(298.15,'K'), Tmax=(824.294,'K')), NASAPolynomial(coeffs=[2.70971,0.0268917,-1.50059e-05,4.40754e-09,-5.769e-13,-1916.7,11.3028], Tmin=(824.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.55715,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215403,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.10663904713773403 [kcal/mol] +Sf298: 68.30793456706351 [cal/(mol-K)] +O 12.09011395 10.4899076 10.4899076 +N 13.09774447 10.96293879 10.96293879 +C 10.81708444 10.58395733 10.58395733 +C 14.24950765 10.90380742 10.90380742 +H 10.60579479 11.61773648 11.61773648 +H 10.79350754 9.94568315 9.94568315 +H 10.09054216 10.23789069 10.23789069 +H 14.41320643 10.53347977 10.53347977 +H 15.08220181 11.25089346 11.25089346 +""", +) + + +entry( + index = 391, + label = "O=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37103,0.0551782,-5.9275e-05,3.52551e-08,-8.73929e-12,-41887.1,39.9078], Tmin=(298.15,'K'), Tmax=(919.946,'K')), NASAPolynomial(coeffs=[2.26697,0.0306622,-1.92984e-05,6.28304e-09,-8.65488e-13,-42924.3,13.1785], Tmin=(919.946,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-349.807,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215459,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.27490692419536 [kcal/mol] +Sf298: 69.17006083781284 [cal/(mol-K)] +O 10.29798807 12.56193713 12.56193713 +O 12.69863066 13.3257138 13.3257138 +C 12.05979729 11.04781421 11.04781421 +C 10.76218265 11.33004967 11.33004967 +C 12.9968804 12.11778231 12.11778231 +H 12.37501802 10.02211498 10.02211498 +H 10.01110475 10.56194185 10.56194185 +H 14.03326804 11.85210635 11.85210635 +H 11.07964075 13.17304671 13.17304671 +""", +) + + +entry( + index = 392, + label = "[O-]N=[NH+]NN", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p0 c+1 {2,S} {5,D} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.00561,0.0665569,-9.2538e-05,6.81288e-08,-1.99709e-11,25201.8,38.4082], Tmin=(298.15,'K'), Tmax=(820.972,'K')), NASAPolynomial(coeffs=[5.73763,0.0239586,-1.47086e-05,4.9294e-09,-7.26061e-13,23766.1,-2.0484], Tmin=(820.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(208.687,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00215396,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.80003455160516 [kcal/mol] +Sf298: 74.66250356232068 [cal/(mol-K)] +O 13.91907327 11.80932804 11.80932804 +N 11.69420573 12.27493362 12.27493362 +N 12.60010629 11.19110402 11.19110402 +N 10.67092685 12.02917738 12.02917738 +N 13.7596706 11.02175115 11.02175115 +H 12.26116657 13.02836487 13.02836487 +H 12.53445561 10.65757486 10.65757486 +H 9.9671565 11.44403771 11.44403771 +H 11.05062842 11.53140776 11.53140776 +""", +) + + +entry( + index = 393, + label = "C=C=CC=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61036,0.0827071,-9.11446e-05,5.78693e-08,-1.54123e-11,19800.2,45.6317], Tmin=(298.15,'K'), Tmax=(869.34,'K')), NASAPolynomial(coeffs=[3.58014,0.0450224,-2.6124e-05,8.0091e-09,-1.07431e-12,18376.1,7.26385], Tmin=(869.34,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(162.74,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344672,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.52917207757178 [kcal/mol] +Sf298: 80.37430873467355 [cal/(mol-K)] +C 10.55282528 12.23445389 12.23445389 +C 12.00707771 11.92802932 11.92802932 +C 12.49377407 10.9926771 10.9926771 +C 13.90857996 10.6553449 10.6553449 +C 15.9431153 11.9195515 11.9195515 +C 14.93844729 11.28113311 11.28113311 +H 9.92870548 11.60232747 11.60232747 +H 10.24151633 12.09138039 12.09138039 +H 10.33849055 13.28121968 13.28121968 +H 12.70201337 12.51508893 12.51508893 +H 11.7966711 10.40558469 10.40558469 +H 14.11534544 9.81094769 9.81094769 +H 16.41674349 12.75823365 12.75823365 +H 16.35350385 11.63567966 11.63567966 +""", +) + + +entry( + index = 394, + label = "CC(=C)NN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29668,0.0758497,-8.46271e-05,5.41675e-08,-1.44288e-11,14884.4,43.4442], Tmin=(298.15,'K'), Tmax=(874.705,'K')), NASAPolynomial(coeffs=[3.59431,0.0397686,-2.27602e-05,7.02039e-09,-9.55226e-13,13503.7,6.4302], Tmin=(874.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.966,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318808,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.44178686103436 [kcal/mol] +Sf298: 76.0316645656225 [cal/(mol-K)] +N 11.0586705 12.32900359 12.32900359 +N 11.74696685 13.53017362 13.53017362 +C 13.19251559 11.273279 11.273279 +C 11.73307387 11.50966716 11.50966716 +C 11.06500769 10.90933781 10.90933781 +H 13.76756858 12.19472798 12.19472798 +H 13.58526715 10.53749455 10.53749455 +H 13.34197521 10.91128542 10.91128542 +H 10.09465304 12.49016209 12.49016209 +H 11.42805435 13.78804526 13.78804526 +H 11.51719287 14.29334649 14.29334649 +H 11.5445504 10.16518872 10.16518872 +H 10.0174575 11.11381338 11.11381338 +""", +) + + +entry( + index = 395, + label = "[O-]N=[NH+]C#N", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.05296,0.0544801,-9.42879e-05,8.15927e-08,-2.73586e-11,20696.7,28.9895], Tmin=(298.15,'K'), Tmax=(735.501,'K')), NASAPolynomial(coeffs=[6.87594,0.0113609,-6.35329e-06,1.89132e-09,-2.68929e-13,19530.3,-6.82746], Tmin=(735.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(172.58,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.95343131286714 [kcal/mol] +Sf298: 70.95311834481258 [cal/(mol-K)] +O 10.1021965 10.90578896 10.90578896 +N 12.15815275 10.99769465 10.99769465 +N 11.15660065 10.32333862 10.32333862 +N 14.45936779 10.02602518 10.02602518 +C 13.39447524 10.499825 10.499825 +H 11.88518364 11.85872441 11.85872441 +""", +) + + +entry( + index = 396, + label = "NN=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.03609,0.0451321,-7.44244e-05,6.46172e-08,-2.19486e-11,-4520.14,28.9593], Tmin=(298.15,'K'), Tmax=(727.071,'K')), NASAPolynomial(coeffs=[5.06071,0.0115904,-5.22551e-06,1.16728e-09,-1.31664e-13,-5406.7,1.48902], Tmin=(727.071,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.3172,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.685705947570151 [kcal/mol] +Sf298: 67.02471373737394 [cal/(mol-K)] +O 14.14503379 10.5565387 10.5565387 +N 10.61525062 10.7875883 10.7875883 +N 11.82063653 10.25263101 10.25263101 +C 12.97550295 10.4787655 10.4787655 +H 9.99180519 9.98496581 9.98496581 +H 10.20672441 11.36688324 11.36688324 +""", +) + + +entry( + index = 397, + label = "O=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43838,0.0647994,-7.30751e-05,4.76479e-08,-1.30297e-11,-43486.5,41.1213], Tmin=(298.15,'K'), Tmax=(850.346,'K')), NASAPolynomial(coeffs=[2.95326,0.0347349,-2.00445e-05,6.07437e-09,-8.07829e-13,-44573.6,11.3211], Tmin=(850.346,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-362.887,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00267111,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -83.84160739525686 [kcal/mol] +Sf298: 75.49925347224912 [cal/(mol-K)] +O 10.19395159 11.55600814 11.55600814 +O 14.62100333 10.15508604 10.15508604 +C 12.64116329 11.4785363 11.4785363 +C 11.44559744 11.18174186 11.18174186 +C 13.94472328 11.12752827 11.12752827 +H 12.65060072 12.55217824 12.55217824 +H 12.53905168 10.91367575 10.91367575 +H 11.37790342 10.10619288 10.10619288 +H 11.58743996 11.67085427 11.67085427 +H 14.260866 11.82156336 11.82156336 +H 10.14514258 12.52015062 12.52015062 +""", +) + + +entry( + index = 398, + label = "CC=COC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02308,0.0732915,-8.2293e-05,5.25667e-08,-1.40376e-11,-42545.1,43.3731], Tmin=(298.15,'K'), Tmax=(866.738,'K')), NASAPolynomial(coeffs=[3.34115,0.0393087,-2.34867e-05,7.33895e-09,-9.93428e-13,-43821.7,8.89752], Tmin=(866.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-355.355,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.71099514312094 [kcal/mol] +Sf298: 77.65242636174682 [cal/(mol-K)] +O 14.43065799 10.65494159 10.65494159 +O 15.86791075 11.5910333 11.5910333 +C 10.84508437 10.89101507 10.89101507 +C 12.09115706 10.69720761 10.69720761 +C 13.31321662 10.84631637 10.84631637 +C 15.64719082 11.06570492 11.06570492 +H 10.21506069 11.66848632 11.66848632 +H 10.24536524 9.97640448 9.97640448 +H 11.07162806 11.18234362 11.18234362 +H 11.98638061 10.43109359 10.43109359 +H 13.54008972 11.12256832 11.12256832 +H 16.3983085 10.83344138 10.83344138 +""", +) + + +entry( + index = 399, + label = "NOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {5,S} {10,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09916,0.071819,-9.95509e-05,7.42814e-08,-2.21638e-11,-29441.2,38.6742], Tmin=(298.15,'K'), Tmax=(807.749,'K')), NASAPolynomial(coeffs=[6.03115,0.0266025,-1.55778e-05,4.97078e-09,-7.10639e-13,-30916.1,-3.42434], Tmin=(807.749,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-245.585,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.47873265414962 [kcal/mol] +Sf298: 76.72864080069697 [cal/(mol-K)] +O 12.25404736 10.88798968 10.88798968 +O 12.86126992 12.38182867 12.38182867 +O 10.180689 11.6678218 11.6678218 +N 14.09312342 12.50651507 12.50651507 +C 10.88236233 10.98364794 10.98364794 +H 10.51750981 9.95092853 9.95092853 +H 10.66518702 11.4337399 11.4337399 +H 14.15704563 12.54726783 12.54726783 +H 14.740832 11.8383959 11.8383959 +H 10.36966943 12.61143581 12.61143581 +""", +) + + +entry( + index = 400, + label = "C=C(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53864,0.0743603,-9.67329e-05,6.9149e-08,-1.99944e-11,-15502.1,40.1009], Tmin=(298.15,'K'), Tmax=(825.999,'K')), NASAPolynomial(coeffs=[5.38995,0.031123,-1.82154e-05,5.77796e-09,-8.14525e-13,-16977.1,-1.26768], Tmin=(825.999,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-130.017,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.78363593759386 [kcal/mol] +Sf298: 76.26051999779527 [cal/(mol-K)] +O 11.25227602 13.1490455 13.1490455 +O 11.71349232 14.12649287 14.12649287 +C 13.32231867 11.89196846 11.89196846 +C 11.84045953 11.92173614 11.92173614 +C 11.02916268 10.86184074 10.86184074 +H 13.5837565 12.32364364 12.32364364 +H 13.68416049 10.86496836 10.86496836 +H 13.8333444 12.47589254 12.47589254 +H 9.96246854 10.99260796 10.99260796 +H 11.43834883 9.86264337 9.86264337 +H 11.93085076 14.87439261 14.87439261 +""", +) + + +entry( + index = 401, + label = "O=COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53694,0.0659079,-9.5871e-05,7.26074e-08,-2.18806e-11,-64742.4,36.8252], Tmin=(298.15,'K'), Tmax=(798.306,'K')), NASAPolynomial(coeffs=[6.04534,0.0229052,-1.50693e-05,5.12935e-09,-7.48864e-13,-66112.7,-2.64602], Tmin=(798.306,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-538.763,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189572,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.76006185682769 [kcal/mol] +Sf298: 76.21535420515491 [cal/(mol-K)] +O 11.8397956 10.11762771 10.11762771 +O 13.11020999 10.18657708 10.18657708 +O 11.16055999 12.02429201 12.02429201 +O 13.87323846 11.70862428 11.70862428 +C 10.98072662 11.13495128 11.13495128 +C 14.01673943 11.03596307 11.03596307 +H 10.08004772 10.94222459 10.94222459 +H 14.91255162 10.95895739 10.95895739 +""", +) + + +entry( + index = 402, + label = "CCCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.49229,0.0932146,-7.25623e-05,3.31461e-08,-6.75999e-12,-16953.3,54.7678], Tmin=(298.15,'K'), Tmax=(1034.92,'K')), NASAPolynomial(coeffs=[-0.132021,0.0686329,-3.69353e-05,1.01971e-08,-1.21656e-12,-18269.8,23.8647], Tmin=(1034.92,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.374,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00499791,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.457860995926996 [kcal/mol] +Sf298: 84.68631823870598 [cal/(mol-K)] +C 14.12617158 12.00648033 12.00648033 +C 13.07466477 11.52041076 11.52041076 +C 11.81650384 12.38679087 12.38679087 +C 15.280747 10.99668873 10.99668873 +C 14.66157405 13.40897565 13.40897565 +C 10.98484125 12.55787069 12.55787069 +H 13.65547575 12.0463718 12.0463718 +H 11.19396306 11.92351814 11.92351814 +H 12.09051311 13.37215463 13.37215463 +H 13.56669 11.41817575 11.41817575 +H 12.76174139 10.50897282 10.50897282 +H 10.71009256 11.58689091 11.58689091 +H 10.06210708 13.1057111 13.1057111 +H 11.53056898 13.11030111 13.11030111 +H 16.01935431 11.2981306 11.2981306 +H 15.79640545 10.91761771 10.91761771 +H 14.91913565 9.99960806 9.99960806 +H 15.13474101 13.42709118 13.42709118 +H 13.87230072 14.16364125 14.16364125 +H 15.41309137 13.71385453 13.71385453 +""", +) + + +entry( + index = 403, + label = "C=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50386,0.0573681,-7.72206e-05,5.62284e-08,-1.65355e-11,-23115.4,36.0802], Tmin=(298.15,'K'), Tmax=(811.672,'K')), NASAPolynomial(coeffs=[4.3874,0.0234089,-1.44657e-05,4.68719e-09,-6.61271e-13,-24234.1,4.27141], Tmin=(811.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-192.861,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189619,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.50463873672343 [kcal/mol] +Sf298: 71.43168802549728 [cal/(mol-K)] +O 12.14687577 12.01750159 12.01750159 +O 14.25448376 11.59796112 11.59796112 +N 11.62534971 10.89447882 10.89447882 +C 13.49904799 12.21799766 12.21799766 +C 10.37735463 10.79075069 10.79075069 +H 13.75657218 13.08245769 13.08245769 +H 9.87591223 9.97918575 9.97918575 +H 9.82179011 11.45009024 11.45009024 +""", +) + + +entry( + index = 404, + label = "CC=CC=N", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9875,0.0654463,-6.53809e-05,3.8016e-08,-9.43802e-12,8899.75,42.807], Tmin=(298.15,'K'), Tmax=(911.515,'K')), NASAPolynomial(coeffs=[1.89579,0.0396256,-2.28849e-05,6.93147e-09,-9.11473e-13,7827.34,14.9693], Tmin=(911.515,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.1761,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.093038954565458 [kcal/mol] +Sf298: 73.53965413470435 [cal/(mol-K)] +N 10.44519324 10.77007106 10.77007106 +C 14.84720164 11.22883464 11.22883464 +C 13.80915721 12.29486033 12.29486033 +C 12.46910404 12.15599563 12.15599563 +C 11.72284354 10.90362194 10.90362194 +H 14.43530274 10.23115996 10.23115996 +H 15.51169345 11.20853186 11.20853186 +H 15.48032742 11.4556577 11.4556577 +H 14.20427945 13.30409553 13.30409553 +H 11.85812375 13.05007946 13.05007946 +H 12.30085382 9.9791198 9.9791198 +H 9.9853569 11.68665189 11.68665189 +""", +) + + +entry( + index = 405, + label = "CN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5238,0.0544627,-6.79867e-05,4.86935e-08,-1.43367e-11,20491.8,35.2443], Tmin=(298.15,'K'), Tmax=(809.22,'K')), NASAPolynomial(coeffs=[3.39922,0.0251858,-1.37194e-05,3.98722e-09,-5.25573e-13,19533.2,7.92277], Tmin=(809.22,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(169.606,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.018124253660886 [kcal/mol] +Sf298: 68.51560073488884 [cal/(mol-K)] +N 14.04217276 10.69458632 10.69458632 +N 12.02827689 11.54252786 11.54252786 +N 12.69587113 10.48060141 10.48060141 +C 10.59927153 11.29224201 11.29224201 +H 10.36603118 10.22549606 10.22549606 +H 10.28328871 11.79288766 11.79288766 +H 10.0531074 11.7522036 11.7522036 +H 14.31099985 11.61970237 11.61970237 +H 14.50876718 9.91351425 9.91351425 +""", +) + + +entry( + index = 406, + label = "CON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.78659,0.0441691,-5.62052e-05,4.31223e-08,-1.36822e-11,-4976.37,32.2679], Tmin=(298.15,'K'), Tmax=(760.622,'K')), NASAPolynomial(coeffs=[2.71218,0.0205113,-9.55138e-06,2.23231e-09,-2.42884e-13,-5660.75,11.7948], Tmin=(760.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-41.785,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.878841066199806 [kcal/mol] +Sf298: 65.79581388106489 [cal/(mol-K)] +O 11.79478089 10.13353007 10.13353007 +N 13.00912919 10.88690444 10.88690444 +C 10.72020231 11.06429809 11.06429809 +H 10.54163984 11.62434447 11.62434447 +H 9.84635402 10.4556387 10.4556387 +H 10.9159761 11.76696351 11.76696351 +H 13.33281929 10.43900415 10.43900415 +H 13.66300016 10.5810068 10.5810068 +""", +) + + +entry( + index = 407, + label = "C=COC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.26725,0.0743972,-0.000102229,7.51215e-08,-2.21251e-11,-17226.2,39.3235], Tmin=(298.15,'K'), Tmax=(814.256,'K')), NASAPolynomial(coeffs=[6.09542,0.0284044,-1.7504e-05,5.75501e-09,-8.28091e-13,-18750.9,-3.92236], Tmin=(814.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.105,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241296,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.12070101865793 [kcal/mol] +Sf298: 77.42132120392772 [cal/(mol-K)] +O 13.270952 11.7724371 11.7724371 +O 16.04854544 12.13752483 12.13752483 +C 12.04504312 11.4630321 11.4630321 +C 14.36126279 11.0215059 11.0215059 +C 10.96255427 12.19162248 12.19162248 +C 15.24940756 11.60970053 11.60970053 +H 12.05270133 10.59876615 10.59876615 +H 10.01630931 11.91349662 11.91349662 +H 11.00032379 13.05428661 13.05428661 +H 14.50529551 10.00790464 10.00790464 +""", +) + + +entry( + index = 408, + label = "NCC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {7,S} {8,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.97098,0.0506808,-6.94743e-05,5.38066e-08,-1.68451e-11,11360.6,32.9603], Tmin=(298.15,'K'), Tmax=(773.824,'K')), NASAPolynomial(coeffs=[3.94088,0.0201173,-1.02209e-05,2.7513e-09,-3.48297e-13,10445.7,5.95569], Tmin=(773.824,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(94.0707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.85766910346769 [kcal/mol] +Sf298: 67.94444905917254 [cal/(mol-K)] +N 10.61563754 10.86228826 10.86228826 +N 13.9471069 10.07283568 10.07283568 +C 11.86535036 11.64081522 11.64081522 +C 13.02713803 10.7633244 10.7633244 +H 11.92159569 12.42328358 12.42328358 +H 11.96374343 12.13856669 12.13856669 +H 10.4693987 10.41831255 10.41831255 +H 9.83204399 11.48912957 11.48912957 +""", +) + + +entry( + index = 409, + label = "C=CC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93581,0.0461458,-6.23237e-05,4.65817e-08,-1.40731e-11,15647.5,32.3479], Tmin=(298.15,'K'), Tmax=(795.699,'K')), NASAPolynomial(coeffs=[3.53465,0.0186468,-1.04865e-05,3.1524e-09,-4.28693e-13,14776.9,7.20607], Tmin=(795.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(129.629,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163741,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.09694463342071 [kcal/mol] +Sf298: 64.9553362698174 [cal/(mol-K)] +N 10.74990262 10.04570492 10.04570492 +C 10.27317434 11.55878498 11.55878498 +C 10.28563914 11.12751358 11.12751358 +C 10.53969877 10.71425076 10.71425076 +H 10.04505376 12.59265176 12.59265176 +H 10.07043658 11.80695975 11.80695975 +H 10.49970849 10.09649556 10.09649556 +""", +) + + +entry( + index = 410, + label = "CCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {10,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.6201,0.0620037,-6.25009e-05,3.78606e-08,-9.83996e-12,9175.14,40.7816], Tmin=(298.15,'K'), Tmax=(881.035,'K')), NASAPolynomial(coeffs=[1.86288,0.0371137,-2.01304e-05,5.80373e-09,-7.44828e-13,8208.87,15.0232], Tmin=(881.035,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(74.7121,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.603602614630205 [kcal/mol] +Sf298: 71.88541129428683 [cal/(mol-K)] +N 11.01089556 12.2616248 12.2616248 +N 10.15382189 11.10854111 11.10854111 +C 12.38894861 12.08073156 12.08073156 +C 13.25536803 11.05038087 11.05038087 +H 12.86469205 13.06531099 13.06531099 +H 12.32806742 11.82269715 11.82269715 +H 12.86237099 10.03435865 10.03435865 +H 14.26768909 11.04349012 11.04349012 +H 13.32784634 11.29117019 11.29117019 +H 11.01949539 12.53390906 12.53390906 +H 9.76963063 11.09293661 11.09293661 +H 10.67244557 10.23870829 10.23870829 +""", +) + + +entry( + index = 411, + label = "NNOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24774,0.0627206,-9.71742e-05,7.78076e-08,-2.43543e-11,2445.51,34.1742], Tmin=(298.15,'K'), Tmax=(782.652,'K')), NASAPolynomial(coeffs=[6.72594,0.0168587,-9.27903e-06,2.93974e-09,-4.40077e-13,1040.82,-6.91962], Tmin=(782.652,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.0515,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00189625,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.641533495336451 [kcal/mol] +Sf298: 72.30055686281906 [cal/(mol-K)] +O 12.72893646 11.87099057 11.87099057 +O 13.88975625 11.19623302 11.19623302 +N 11.64951822 12.13880325 12.13880325 +N 10.88082591 11.06300251 11.06300251 +H 11.82403236 12.82290895 12.82290895 +H 11.50844731 10.43741743 10.43741743 +H 10.51444603 10.55570773 10.55570773 +H 14.23503018 10.55094561 10.55094561 +""", +) + + +entry( + index = 412, + label = "C=C=COC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13303,0.0808664,-0.00010076,6.90683e-08,-1.92858e-11,7653.78,44.1672], Tmin=(298.15,'K'), Tmax=(846.726,'K')), NASAPolynomial(coeffs=[5.25858,0.0364998,-2.21631e-05,7.18564e-09,-1.01464e-12,6063.35,0.420687], Tmin=(846.726,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(62.1518,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.383743945835842 [kcal/mol] +Sf298: 81.1107726795781 [cal/(mol-K)] +O 12.59524141 11.10860988 11.10860988 +C 11.98298701 12.18827523 12.18827523 +C 13.96903814 10.95680619 10.95680619 +C 10.72240834 12.50396983 12.50396983 +C 15.67762823 12.63428173 12.63428173 +C 14.80978859 11.80347946 11.80347946 +H 12.58773234 12.72450159 12.72450159 +H 10.25217812 13.33059738 13.33059738 +H 10.14657214 11.94737635 11.94737635 +H 14.28167994 10.00944514 10.00944514 +H 15.93696379 12.61243759 12.61243759 +H 16.17647635 13.38821457 13.38821457 +""", +) + + +entry( + index = 413, + label = "NNC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12354,0.051005,-6.83801e-05,5.1483e-08,-1.57067e-11,-14137.8,34.0898], Tmin=(298.15,'K'), Tmax=(789.581,'K')), NASAPolynomial(coeffs=[3.81511,0.0209193,-1.12237e-05,3.22308e-09,-4.26104e-13,-15075.6,6.84238], Tmin=(789.581,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.056,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.86337429510342 [kcal/mol] +Sf298: 68.7140993077027 [cal/(mol-K)] +O 12.53180944 9.94612335 9.94612335 +N 11.7191565 12.08850616 12.08850616 +N 10.34235611 11.76950105 11.76950105 +C 12.712849 11.15400309 11.15400309 +H 11.94516493 13.05983898 13.05983898 +H 10.24766749 11.02433556 11.02433556 +H 10.05888393 11.36056236 11.36056236 +H 13.71325896 11.62658044 11.62658044 +""", +) + + +entry( + index = 414, + label = "C=C(C)CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.78851,0.0750545,-6.76316e-05,3.63553e-08,-8.55753e-12,-4317.31,46.4688], Tmin=(298.15,'K'), Tmax=(938.963,'K')), NASAPolynomial(coeffs=[1.08511,0.0500381,-2.76761e-05,7.99282e-09,-1.00758e-12,-5420.57,18.5006], Tmin=(938.963,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.2,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370479,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.843685082140286 [kcal/mol] +Sf298: 77.21350906161572 [cal/(mol-K)] +C 12.95699142 11.85743486 11.85743486 +C 14.24973225 12.43838216 12.43838216 +C 11.22668144 13.35460596 13.35460596 +C 11.75696448 11.96592651 11.96592651 +C 11.19421037 10.88488784 10.88488784 +H 12.73961147 12.38382459 12.38382459 +H 13.1228239 10.80747194 10.80747194 +H 15.08510212 12.3101118 12.3101118 +H 14.15635618 13.50560839 13.50560839 +H 14.50075425 11.93044945 11.93044945 +H 11.96605187 13.97816523 13.97816523 +H 10.32424338 13.33175598 13.33175598 +H 10.99055587 13.8600446 13.8600446 +H 10.33519188 10.96219745 10.96219745 +H 11.57199435 9.88704979 9.88704979 +""", +) + + +entry( + index = 415, + label = "CCONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 N u0 p1 c0 {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09402,0.0740585,-8.14899e-05,5.22878e-08,-1.40897e-11,6.44556,43.6612], Tmin=(298.15,'K'), Tmax=(862.715,'K')), NASAPolynomial(coeffs=[3.21119,0.040186,-2.25925e-05,6.77223e-09,-8.99337e-13,-1253.95,9.49693], Tmin=(862.715,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.60481,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.8862253018939663 [kcal/mol] +Sf298: 77.94173118040332 [cal/(mol-K)] +O 13.07343619 11.14448209 11.14448209 +N 14.37677599 10.67629767 10.67629767 +N 15.28595876 11.74048995 11.74048995 +C 12.07513029 11.16511172 11.16511172 +C 10.77216079 11.63258424 11.63258424 +H 11.96994711 10.16169093 10.16169093 +H 12.38147547 11.84788102 11.84788102 +H 9.98029791 11.63568606 11.63568606 +H 10.8704431 12.64327764 12.64327764 +H 10.47253987 10.96706516 10.96706516 +H 14.70957 10.11552688 10.11552688 +H 15.0577565 12.27577183 12.27577183 +H 15.2534484 12.36010999 12.36010999 +""", +) + + +entry( + index = 416, + label = "C=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76519,0.0437696,-5.66214e-05,4.19762e-08,-1.28266e-11,-9675.15,32.248], Tmin=(298.15,'K'), Tmax=(780.121,'K')), NASAPolynomial(coeffs=[2.83277,0.0201955,-1.12964e-05,3.24537e-09,-4.15584e-13,-10392.6,11.2069], Tmin=(780.121,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.8413,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.249867757457288 [kcal/mol] +Sf298: 65.70855841248621 [cal/(mol-K)] +O 10.04143047 11.14934437 11.14934437 +N 12.34529569 11.13936638 11.13936638 +C 13.25118085 10.63135391 10.63135391 +C 11.00988373 10.76101344 10.76101344 +H 14.2940817 10.86604816 10.86604816 +H 13.03443783 9.95947152 9.95947152 +H 10.92653875 10.07894171 10.07894171 +""", +) + + +entry( + index = 417, + label = "CNOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1238,0.0611004,-7.15205e-05,4.78295e-08,-1.3311e-11,-30566.4,39.1886], Tmin=(298.15,'K'), Tmax=(840.544,'K')), NASAPolynomial(coeffs=[3.14499,0.0312691,-1.82863e-05,5.60862e-09,-7.53685e-13,-31620.2,10.0341], Tmin=(840.544,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-255.278,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.279049905112664 [kcal/mol] +Sf298: 73.16886661307733 [cal/(mol-K)] +O 13.10038726 11.67960874 11.67960874 +O 14.40283265 10.04502052 10.04502052 +N 11.99407154 10.69781028 10.69781028 +C 10.81323657 11.38210614 11.38210614 +C 14.24904002 11.16695025 11.16695025 +H 10.55574311 12.21384823 12.21384823 +H 10.93423207 11.75052911 11.75052911 +H 10.00177761 10.65127419 10.65127419 +H 12.293012 9.9614012 9.9614012 +H 15.01864572 11.9480937 11.9480937 +""", +) + + +entry( + index = 418, + label = "O=COC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.75493,0.0523257,-7.62616e-05,5.97779e-08,-1.8781e-11,-65745.3,33.4451], Tmin=(298.15,'K'), Tmax=(768.696,'K')), NASAPolynomial(coeffs=[4.63673,0.0190666,-1.13626e-05,3.49418e-09,-4.7645e-13,-66728,4.29028], Tmin=(768.696,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-546.795,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.1918939531438 [kcal/mol] +Sf298: 71.8261035314236 [cal/(mol-K)] +O 12.17418234 10.12591916 10.12591916 +O 10.74679499 11.94826774 11.94826774 +O 13.59995904 11.95994726 11.95994726 +C 10.93998295 10.78074907 10.78074907 +C 13.40922196 10.79066648 10.79066648 +H 10.17079784 10.00152461 10.00152461 +H 14.17728452 10.01595702 10.01595702 +""", +) + + +entry( + index = 419, + label = "CCC(=O)NN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,S} {6,S} {12,S} +3 N u0 p1 c0 {2,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13488,0.085103,-0.000102626,7.15083e-08,-2.06252e-11,-18346.5,45.1312], Tmin=(298.15,'K'), Tmax=(820.738,'K')), NASAPolynomial(coeffs=[4.82311,0.041445,-2.28357e-05,6.69707e-09,-8.83529e-13,-19816.9,3.68369], Tmin=(820.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.923,'kJ/mol'), Cp0=(0.00034489,'J/(mol*K)'), CpInf=(0.00344748,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.9358096044923 [kcal/mol] +Sf298: 85.38716412605156 [cal/(mol-K)] +O 13.15111701 12.75737591 12.75737591 +N 14.51427061 11.19641923 11.19641923 +N 15.72014332 11.75816088 11.75816088 +C 12.11229141 10.93204184 10.93204184 +C 10.78111015 11.67276917 11.67276917 +C 13.28788795 11.74611531 11.74611531 +H 12.32164754 10.6561736 10.6561736 +H 12.0652853 9.99063446 9.99063446 +H 10.56556909 11.94157405 11.94157405 +H 10.80045456 12.59492753 12.59492753 +H 9.97061048 11.04463729 11.04463729 +H 14.53809849 10.35597 10.35597 +H 16.29586982 12.03425238 12.03425238 +H 16.22799827 11.08050032 11.08050032 +""", +) + + +entry( + index = 420, + label = "C=C(C)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.93634,0.0850043,-9.42601e-05,5.90149e-08,-1.53603e-11,-42325.5,46.9114], Tmin=(298.15,'K'), Tmax=(889.464,'K')), NASAPolynomial(coeffs=[3.94171,0.0450785,-2.6928e-05,8.54791e-09,-1.17549e-12,-43904.8,5.11999], Tmin=(889.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-354.035,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.96779612454546 [kcal/mol] +Sf298: 80.33252303947006 [cal/(mol-K)] +O 12.63589077 11.10078173 11.10078173 +O 14.62888741 11.60025746 11.60025746 +C 10.50703509 12.10283585 12.10283585 +C 13.81460981 10.59158142 10.59158142 +C 11.58125697 11.5121174 11.5121174 +C 11.51797963 11.4311346 11.4311346 +H 13.52772524 9.8428133 9.8428133 +H 14.39373142 10.13637336 10.13637336 +H 9.62042997 12.35047784 12.35047784 +H 10.23193303 11.40275556 11.40275556 +H 10.88064286 13.01285056 13.01285056 +H 10.62588144 11.76740508 11.76740508 +H 12.28863223 10.98686623 10.98686623 +H 14.18706986 11.97857409 11.97857409 +""", +) + + +entry( + index = 421, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.918007,0.0299028,-3.00449e-05,1.74588e-08,-4.27776e-12,-11148,11.227], Tmin=(298.15,'K'), Tmax=(926.017,'K')), NASAPolynomial(coeffs=[1.9188,0.0176496,-1.01974e-05,3.17067e-09,-4.20511e-13,-11673.4,-2.24102], Tmin=(926.017,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.6091,'kJ/mol'), Cp0=(8.3171,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.520744493219404 [kcal/mol] +Sf298: 27.26372065577829 [cal/(mol-K)] +42 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00289175 1.60484225 12.58547799 +Pt 2.83117843 1.60213381 12.58500724 +Pt 5.66505573 1.60296684 12.60209813 +Pt 1.41945644 4.05613001 12.58603886 +Pt 4.27047362 4.06349634 12.64911216 +Pt 7.06416363 4.06114082 12.64412223 +Pt 2.83179104 6.50568847 12.59557671 +Pt 5.66613644 6.4809855 12.64475348 +Pt 8.4937274 6.50659892 12.59983718 +Pt -0.00161162 -0.05939783 14.91981849 +Pt 2.84153615 -0.05642986 14.93775332 +Pt 5.6681027 -0.06551914 14.93705097 +Pt 1.42120095 2.38402655 14.92425424 +Pt 4.24684057 2.38351165 14.93043664 +Pt 7.08267238 2.38992383 14.93768057 +Pt 2.83313465 4.8358715 14.93251016 +Pt 5.67391266 4.84815315 15.19471946 +Pt 8.50635653 4.83635563 14.93051324 +N 4.98709813 5.8387104 17.95848498 +C 5.71906565 4.82221632 17.36455261 +H 6.78419326 4.90627242 17.56778141 +H 5.31353544 3.83726824 17.58398096 +H 5.3449219 6.78128465 17.86958455 +H 3.97904119 5.7906341 17.88219375 + + The two lowest frequencies, 0.0 and 62.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 422, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.604417,0.014328,-2.37087e-05,1.82736e-08,-5.40733e-12,4034.45,1.19061], Tmin=(298.15,'K'), Tmax=(821.325,'K')), NASAPolynomial(coeffs=[1.77083,0.00275986,-2.58119e-06,1.12414e-09,-1.87155e-13,3644.29,-9.801], Tmin=(821.325,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(33.4079,'kJ/mol'), Cp0=(4.10191e-23,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.574537439789575 [kcal/mol] +Sf298: 2.21524559919061 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01088661 1.6574958 12.64588301 +Pt 2.86953915 1.65669555 12.64339944 +Pt 5.6863775 1.66027129 12.61983826 +Pt 1.43812424 4.09147681 12.58211698 +Pt 4.28099155 4.09441964 12.61978609 +Pt 7.09225499 4.09472852 12.62761887 +Pt 2.86298741 6.55681945 12.58062568 +Pt 5.68778557 6.53641263 12.64588375 +Pt 8.50928804 6.55550154 12.58213681 +Pt 0.05009561 0.02884657 14.95965869 +Pt 2.88068738 0.02505335 14.95953274 +Pt 5.7098391 -0.01130479 14.88854952 +Pt 1.46209024 2.48217591 14.95953189 +Pt 4.21954089 2.43614714 15.0770206 +Pt 7.19092501 2.43361072 15.08027657 +Pt 2.8450837 4.95051311 14.88852655 +Pt 5.70294989 5.01095105 15.08028611 +Pt 8.57157631 4.94883868 14.89586733 +N 5.70492192 3.29361278 15.98928049 +""", +) + + +entry( + index = 423, + label = "COOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56582,0.0602826,-7.90263e-05,5.78401e-08,-1.72801e-11,-42002.8,36.6621], Tmin=(298.15,'K'), Tmax=(798.314,'K')), NASAPolynomial(coeffs=[4.19861,0.0263904,-1.53467e-05,4.66373e-09,-6.281e-13,-43082.9,5.55107], Tmin=(798.314,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-349.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215397,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.84342011146015 [kcal/mol] +Sf298: 73.47856313133681 [cal/(mol-K)] +O 11.94208719 10.57548474 10.57548474 +O 12.93470968 11.67175875 11.67175875 +O 14.55056519 10.01947707 10.01947707 +C 10.67380611 11.20773089 11.20773089 +C 14.1996639 11.16440435 11.16440435 +H 10.50898007 11.99398077 11.99398077 +H 10.55750928 11.60127086 11.60127086 +H 9.9693324 10.38990986 10.38990986 +H 14.84480004 12.04631205 12.04631205 +""", +) + + +entry( + index = 424, + label = "ONC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98854,0.049716,-7.05605e-05,5.38105e-08,-1.6385e-11,-29867.1,32.8594], Tmin=(298.15,'K'), Tmax=(793.717,'K')), NASAPolynomial(coeffs=[4.33325,0.0178575,-1.03542e-05,3.24248e-09,-4.57708e-13,-30870.7,3.82082], Tmin=(793.717,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.745,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.18430137068373 [kcal/mol] +Sf298: 66.8799007842528 [cal/(mol-K)] +O 13.29628479 11.18165659 11.18165659 +O 10.93856009 10.00351686 10.00351686 +N 12.1135299 11.92202473 11.92202473 +C 10.95678557 11.22547779 11.22547779 +H 12.15323069 12.81648247 12.81648247 +H 10.0701939 11.87650216 11.87650216 +H 12.96357079 10.26141256 10.26141256 +""", +) + + +entry( + index = 425, + label = "C=C(C)CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.00782,0.0897421,-7.74067e-05,3.92156e-08,-8.7033e-12,-6441.12,52.5587], Tmin=(298.15,'K'), Tmax=(981.945,'K')), NASAPolynomial(coeffs=[0.928099,0.0614873,-3.42437e-05,9.91011e-09,-1.24196e-12,-7803.21,19.2236], Tmin=(981.945,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.5897,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0044814,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.650508649465095 [kcal/mol] +Sf298: 83.39617054576969 [cal/(mol-K)] +C 14.14056962 11.8407689 11.8407689 +C 13.04231626 11.96160012 11.96160012 +C 15.38059578 11.10955175 11.10955175 +C 10.96157434 11.93793718 11.93793718 +C 11.7773551 12.64961978 12.64961978 +C 11.38982643 13.82533362 13.82533362 +H 13.75217824 11.31063142 11.31063142 +H 14.41413697 12.84577272 12.84577272 +H 13.45388989 12.49643881 12.49643881 +H 12.7883039 10.95092203 10.95092203 +H 15.13518436 10.08466428 10.08466428 +H 16.164421 11.06138786 11.06138786 +H 15.79586618 11.61379056 11.61379056 +H 10.00929297 12.44002849 12.44002849 +H 10.75679081 10.90552997 10.90552997 +H 11.49254737 11.88417273 11.88417273 +H 11.96887455 14.33210394 14.33210394 +H 10.47692231 14.31309026 14.31309026 +""", +) + + +entry( + index = 426, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.904507,0.0133632,-1.90162e-05,1.25851e-08,-3.19558e-12,5108.83,2.73206], Tmin=(298.15,'K'), Tmax=(949.4,'K')), NASAPolynomial(coeffs=[1.52546,0.00312696,-2.84618e-06,1.23244e-09,-2.06644e-13,4647.35,-8.86535], Tmin=(949.4,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0284,'kJ/mol'), Cp0=(3.24819e-23,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.508756617289825 [kcal/mol] +Sf298: 1.6326557292781942 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01926534 1.6620794 12.63104008 +Pt 2.87663534 1.66089788 12.63179728 +Pt 5.69420003 1.66845153 12.64028105 +Pt 1.44565577 4.10125969 12.58269549 +Pt 4.29182318 4.09730087 12.64034228 +Pt 7.09939792 4.09884114 12.64721957 +Pt 2.86613544 6.55866917 12.58173454 +Pt 5.69589198 6.54161916 12.6309166 +Pt 8.5214206 6.55726665 12.58275998 +Pt 0.05890648 0.0341453 14.9384209 +Pt 2.90021333 0.02764736 14.94167077 +Pt 5.72356731 -0.00340871 14.90247524 +Pt 1.47398458 2.49803817 14.94163338 +Pt 4.18629339 2.41719916 15.09727199 +Pt 7.25363728 2.4158474 15.10079288 +Pt 2.85865694 4.95868436 14.90259797 +Pt 5.71886073 5.07362454 15.10083715 +Pt 8.58737861 4.95809793 14.9122517 +C 5.71852071 3.30191998 15.76106074 +""", +) + + +entry( + index = 427, + label = "CCN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.90449,0.0519311,-5.24693e-05,3.2051e-08,-8.47589e-12,15331.8,38.024], Tmin=(298.15,'K'), Tmax=(862.059,'K')), NASAPolynomial(coeffs=[1.42592,0.0318356,-1.74991e-05,5.0042e-09,-6.31382e-13,14585.2,17.7755], Tmin=(862.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(126.272,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.527475830634415 [kcal/mol] +Sf298: 69.33094915836234 [cal/(mol-K)] +N 13.16593954 11.67863977 11.67863977 +N 14.12551421 11.62177869 11.62177869 +C 12.01304612 10.86171054 10.86171054 +C 10.77991843 11.75390976 11.75390976 +H 12.24336686 10.31879343 10.31879343 +H 11.85087806 10.14275253 10.14275253 +H 10.61059007 12.33909319 12.33909319 +H 9.8977062 11.13840455 11.13840455 +H 10.90247008 12.44112652 12.44112652 +H 14.86658443 12.22984427 12.22984427 +""", +) + + +entry( + index = 428, + label = "ONCC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14619,0.0716625,-7.97683e-05,5.02499e-08,-1.31471e-11,247.936,43.5103], Tmin=(298.15,'K'), Tmax=(886.852,'K')), NASAPolynomial(coeffs=[3.38719,0.0376853,-2.23018e-05,7.05223e-09,-9.70182e-13,-1088.3,8.07047], Tmin=(886.852,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.288802,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.14687200789062 [kcal/mol] +Sf298: 75.75216690687647 [cal/(mol-K)] +O 15.42785948 11.12487094 11.12487094 +N 14.17916697 10.53653081 10.53653081 +C 13.3488139 11.64640466 11.64640466 +C 12.01575954 11.09766301 11.09766301 +C 10.84342515 11.49567167 11.49567167 +H 13.22900954 12.45177592 12.45177592 +H 13.87457511 12.05877785 12.05877785 +H 12.04659818 10.31745774 10.31745774 +H 13.73726637 10.19679466 10.19679466 +H 10.77593962 12.26710524 12.26710524 +H 9.91108399 11.07002496 11.07002496 +H 16.09587839 10.65796474 10.65796474 +""", +) + + +entry( + index = 429, + label = "ON=C(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.58932,0.072085,-8.56886e-05,5.88363e-08,-1.67598e-11,-11763.7,40.3462], Tmin=(298.15,'K'), Tmax=(828.073,'K')), NASAPolynomial(coeffs=[3.92835,0.0357778,-1.9933e-05,5.9077e-09,-7.8336e-13,-13008.9,5.4946], Tmin=(828.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-99.0578,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.42912328137849 [kcal/mol] +Sf298: 75.63320249260772 [cal/(mol-K)] +O 13.92060321 13.17138184 13.17138184 +N 12.48420156 13.22857673 13.22857673 +C 12.73075134 10.87293944 10.87293944 +C 10.45477825 12.05757981 12.05757981 +C 11.95663704 12.10567475 12.10567475 +H 12.09373068 9.98845285 9.98845285 +H 13.13481134 10.9746156 10.9746156 +H 13.58289785 10.7266571 10.7266571 +H 10.10290112 11.30117126 11.30117126 +H 10.03518157 13.02523799 13.02523799 +H 10.08019598 11.7696982 11.7696982 +H 14.15290972 14.05271205 14.05271205 +""", +) + + +entry( + index = 430, + label = "OCC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64247,0.0485065,-7.14122e-05,5.73182e-08,-1.83411e-11,-10393.3,31.6642], Tmin=(298.15,'K'), Tmax=(761.64,'K')), NASAPolynomial(coeffs=[4.42466,0.0166426,-8.65739e-06,2.38783e-09,-3.10561e-13,-11317.5,4.04589], Tmin=(761.64,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-86.5711,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163736,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.390682336733562 [kcal/mol] +Sf298: 67.68523018844837 [cal/(mol-K)] +O 10.76514159 11.08373247 11.08373247 +N 13.69077196 9.90147965 9.90147965 +C 11.2436865 10.84617941 10.84617941 +C 12.6087855 10.31986797 10.31986797 +H 11.26957746 11.76998371 11.76998371 +H 10.62151915 10.11449686 10.11449686 +H 9.88962334 11.48763131 11.48763131 +""", +) + + +entry( + index = 431, + label = "O=C=CC#N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.08307,0.0512034,-8.63726e-05,7.42818e-08,-2.48883e-11,-609.276,29.1206], Tmin=(298.15,'K'), Tmax=(734.995,'K')), NASAPolynomial(coeffs=[6.10851,0.0120671,-6.50551e-06,1.8426e-09,-2.50036e-13,-1666.48,-3.3607], Tmin=(734.995,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.68024,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137903,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.4195523816345148 [kcal/mol] +Sf298: 69.51233039225913 [cal/(mol-K)] +O 10.01569114 11.78680508 11.78680508 +N 13.9681139 10.0117243 10.0117243 +C 12.50529992 11.84342104 11.84342104 +C 13.29473803 10.83394806 10.83394806 +C 11.1779084 11.80216547 11.80216547 +H 12.96294146 12.67391343 12.67391343 +""", +) + + +entry( + index = 432, + label = "1Nu0p1c0{2,D}{5,S}{6,vdW}2Cu0p0c0{1,D}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.400055,0.0190901,-1.43201e-05,6.18927e-09,-1.19828e-12,-5279.77,5.71212], Tmin=(298.15,'K'), Tmax=(972.399,'K')), NASAPolynomial(coeffs=[1.11647,0.0161432,-9.77439e-06,3.07288e-09,-3.97096e-13,-5419.1,2.27588], Tmin=(972.399,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.0011,'kJ/mol'), Cp0=(8.31452,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.798541036424847 [kcal/mol] +Sf298: 26.025458080289877 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00079167 1.61545427 12.57788214 +Pt 2.82578664 1.61706841 12.57777216 +Pt 5.6588694 1.61041135 12.59743925 +Pt 1.41430269 4.06283854 12.58124937 +Pt 4.26532735 4.07482491 12.65491236 +Pt 7.05426446 4.07303998 12.6497222 +Pt 2.82554467 6.51621261 12.5952365 +Pt 5.65830494 6.49509983 12.65046752 +Pt 8.49384069 6.51596313 12.59153712 +Pt -0.02931742 -0.02171448 14.92289636 +Pt 2.84320173 -0.02138492 14.91379194 +Pt 5.65368257 -0.04898925 14.94880171 +Pt 1.40700049 2.39941959 14.93878916 +Pt 4.22606101 2.37604777 14.92984731 +Pt 7.08266457 2.37411636 14.92541002 +Pt 2.7936166 4.85416946 14.92885864 +Pt 5.6533574 4.86120316 15.10141521 +Pt 8.51571736 4.85237398 14.91734303 +N 5.67686722 4.75781695 17.15266051 +C 5.71989721 5.66146819 18.06030114 +H 5.74106803 6.70792676 17.77704678 +H 5.73618694 5.38736785 19.11288148 +H 5.6606893 3.79793963 17.49478254 + + The two lowest frequencies, 0.0 and 85.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 433, + label = "COCOC(C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {4,S} {17,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.71944,0.098297,-0.000103694,6.32719e-08,-1.63242e-11,-70605.8,51.5452], Tmin=(298.15,'K'), Tmax=(888.082,'K')), NASAPolynomial(coeffs=[3.6038,0.056304,-3.27658e-05,1.0027e-08,-1.33534e-12,-72261.8,7.67262], Tmin=(888.082,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-589.523,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00422225,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -136.60703815870966 [kcal/mol] +Sf298: 87.78537699894284 [cal/(mol-K)] +O 13.12725682 12.43500341 12.43500341 +O 13.8293589 11.01849862 11.01849862 +O 10.85812342 11.73494573 11.73494573 +C 11.7868885 12.68051148 12.68051148 +C 11.40697538 14.06002273 14.06002273 +C 13.69110184 11.1873825 11.1873825 +C 14.80973518 11.88396712 11.88396712 +H 11.77148256 12.62406274 12.62406274 +H 10.42173656 14.33769941 14.33769941 +H 12.13889012 14.79399703 14.79399703 +H 11.38056804 14.05955462 14.05955462 +H 14.66567852 11.16580231 11.16580231 +H 13.06990069 10.35270644 10.35270644 +H 14.91531311 11.57214573 11.57214573 +H 14.49977836 12.9332182 12.9332182 +H 15.77386047 11.77919842 11.77919842 +H 10.76044501 11.00556988 11.00556988 +""", +) + + +entry( + index = 434, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 435, + label = "N=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.30215,0.039591,-6.39281e-05,5.22719e-08,-1.65795e-11,10042.2,27.4794], Tmin=(298.15,'K'), Tmax=(775.653,'K')), NASAPolynomial(coeffs=[4.60808,0.00911076,-4.98079e-06,1.60458e-09,-2.48107e-13,9125.36,0.467828], Tmin=(775.653,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(83.4215,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0011203,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.74677394385655 [kcal/mol] +Sf298: 58.52123363511842 [cal/(mol-K)] +N 13.03830805 10.36015429 10.36015429 +N 10.61397981 10.04307454 10.04307454 +C 11.81927473 10.26713011 10.26713011 +H 13.61903258 10.3063903 10.3063903 +H 9.95505758 10.80461695 10.80461695 +""", +) + + +entry( + index = 436, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.400544,0.0336578,-2.18662e-05,7.55299e-09,-1.09674e-12,-37409.6,7.83303], Tmin=(298.15,'K'), Tmax=(1221.91,'K')), NASAPolynomial(coeffs=[2.04085,0.028621,-1.60919e-05,4.62554e-09,-5.43411e-13,-37835.4,-0.510945], Tmin=(1221.91,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.948,'kJ/mol'), Cp0=(8.36421,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.48839585450268 [kcal/mol] +Sf298: 38.23094870562838 [cal/(mol-K)] +45 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.08001779 1.68597451 12.58951058 +Pt 2.90761858 1.68697193 12.59068089 +Pt 5.74184727 1.68454594 12.59911399 +Pt 1.4933513 4.13435872 12.59264679 +Pt 4.33032727 4.13916595 12.61297578 +Pt 7.14993998 4.14373809 12.6145319 +Pt 2.91234292 6.58935835 12.60049801 +Pt 5.74481967 6.5822618 12.61631944 +Pt 8.57623673 6.59008542 12.60123717 +Pt 0.17319177 0.12897581 14.93562858 +Pt 3.02173141 0.1343465 14.93460455 +Pt 5.84563015 0.11906387 14.94837631 +Pt 1.60016061 2.57074367 14.94136522 +Pt 4.42476559 2.5580261 14.93547838 +Pt 7.26727484 2.55633004 14.92859434 +Pt 3.00307893 5.02478678 14.9351409 +Pt 5.85619767 5.02400007 14.97131258 +Pt 8.69302725 5.0224813 14.93288231 +O 6.02008133 5.15502684 17.51552436 +C 5.02060331 4.65117996 18.45075247 +C 5.44300196 4.91694819 19.88688422 +H 4.04639526 5.10048598 18.22579621 +H 4.96360708 3.58149815 18.24185455 +H 5.50138205 5.99022039 20.09096543 +H 4.71272793 4.4873671 20.57788259 +H 6.41858458 4.47173553 20.09281564 +H 6.06863332 6.11992059 17.60747182 + + The two lowest frequencies, 0.0 and 53.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 437, + label = "CCC(=O)N=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96,0.0740919,-9.89744e-05,7.43044e-08,-2.27405e-11,-16854,39.8769], Tmin=(298.15,'K'), Tmax=(783.182,'K')), NASAPolynomial(coeffs=[5.33833,0.0317092,-1.78002e-05,5.20653e-09,-6.83721e-13,-18153.9,1.87033], Tmin=(783.182,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-140.771,'kJ/mol'), Cp0=(0.000344908,'J/(mol*K)'), CpInf=(0.00267108,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.17288907257839 [kcal/mol] +Sf298: 82.0892111442112 [cal/(mol-K)] +O 13.41119527 10.41964418 10.41964418 +O 14.22329424 12.01818048 12.01818048 +N 13.87931222 12.17263988 12.17263988 +C 11.70097899 10.77157615 10.77157615 +C 10.75359796 11.98431218 11.98431218 +C 12.97600952 11.00716663 11.00716663 +H 11.23979115 9.86705488 9.86705488 +H 11.95917312 10.60157691 10.60157691 +H 10.53644996 12.2129718 12.2129718 +H 9.81199734 11.76306068 11.76306068 +H 11.18583469 12.87291828 12.87291828 +""", +) + + +entry( + index = 438, + label = "CC(=O)OC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91104,0.0697717,-9.32941e-05,6.88431e-08,-2.06349e-11,-71494.8,39.0344], Tmin=(298.15,'K'), Tmax=(797.314,'K')), NASAPolynomial(coeffs=[5.1339,0.0294135,-1.7371e-05,5.36377e-09,-7.31724e-13,-72777.7,2.04404], Tmin=(797.314,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-595.144,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00241273,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.02730330072188 [kcal/mol] +Sf298: 78.82465968801209 [cal/(mol-K)] +O 12.88230205 11.98986923 11.98986923 +O 12.19951024 9.86525191 9.86525191 +O 14.8468653 10.77565807 10.77565807 +C 10.53982933 11.52506015 11.52506015 +C 11.92627947 10.97431203 10.97431203 +C 14.25966408 11.78164503 11.78164503 +H 10.54769418 12.50753753 12.50753753 +H 9.98088516 10.81915582 10.81915582 +H 10.0408349 11.58197136 11.58197136 +H 14.72276046 12.7416306 12.7416306 +""", +) + + +entry( + index = 439, + label = "CC(C)=C(C)C", + molecule = """ +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.10124,0.0919306,-9.01698e-05,5.48593e-08,-1.46443e-11,-7355.13,49.4657], Tmin=(298.15,'K'), Tmax=(851.782,'K')), NASAPolynomial(coeffs=[2.0613,0.0582949,-3.09365e-05,8.49888e-09,-1.03731e-12,-8575.31,16.0597], Tmin=(851.782,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2532,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00448069,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.90484783105346 [kcal/mol] +Sf298: 87.93414196381188 [cal/(mol-K)] +C 13.92877353 13.31203443 13.31203443 +C 13.64232228 10.98891754 10.98891754 +C 10.86160091 10.85413594 10.85413594 +C 11.16677502 13.13808564 13.13808564 +C 13.01813758 12.10867285 12.10867285 +C 11.78761012 12.04199171 12.04199171 +H 14.27319886 13.59593026 13.59593026 +H 13.46686221 14.18842028 14.18842028 +H 14.83015208 13.0742271 13.0742271 +H 13.68503007 11.25135455 11.25135455 +H 13.12638364 10.03629305 10.03629305 +H 14.67856491 10.8326802 10.8326802 +H 10.79155988 10.29316754 10.29316754 +H 9.84743521 11.1998388 11.1998388 +H 11.14973398 10.15879825 10.15879825 +H 11.83487099 13.96789685 13.96789685 +H 10.82714002 12.73047219 12.73047219 +H 10.27513802 13.54253307 13.54253307 +""", +) + + +entry( + index = 440, + label = "COCON=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.82109,0.0750024,-8.82557e-05,5.91179e-08,-1.64589e-11,-15138.8,43.6003], Tmin=(298.15,'K'), Tmax=(840.344,'K')), NASAPolynomial(coeffs=[3.92319,0.0381428,-2.24673e-05,6.93036e-09,-9.34513e-13,-16440.5,7.58509], Tmin=(840.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.251,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.059695912325296 [kcal/mol] +Sf298: 80.98309070657434 [cal/(mol-K)] +O 11.22359837 11.7899255 11.7899255 +O 13.48878405 12.34690786 12.34690786 +N 14.37343043 11.31975572 11.31975572 +N 15.30754599 11.23364289 11.23364289 +C 12.35943941 12.44742573 12.44742573 +C 11.26019775 10.3594088 10.3594088 +H 12.67846228 12.0744394 12.0744394 +H 12.11889408 13.50844858 13.50844858 +H 10.26393235 10.00826111 10.00826111 +H 11.99273078 9.92071096 9.92071096 +H 11.49951155 10.05989513 10.05989513 +H 15.90310241 10.48274452 10.48274452 +""", +) + + +entry( + index = 441, + label = "CCC=NC", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13109,0.0693223,-6.33608e-05,3.5451e-08,-8.80609e-12,82.6686,44.1905], Tmin=(298.15,'K'), Tmax=(892.643,'K')), NASAPolynomial(coeffs=[0.901275,0.0467717,-2.54663e-05,7.14943e-09,-8.79681e-13,-815.744,20.4838], Tmin=(892.643,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.16506,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344697,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.8546033709715006 [kcal/mol] +Sf298: 77.09440103302322 [cal/(mol-K)] +N 11.94191111 12.0115448 12.0115448 +C 14.01937128 10.70854436 10.70854436 +C 14.84859661 11.98385114 11.98385114 +C 10.48549808 12.02383942 12.02383942 +C 12.52604438 10.8850725 10.8850725 +H 14.27383555 9.99612983 9.99612983 +H 14.2688099 10.18193652 10.18193652 +H 15.9133735 11.74989425 11.74989425 +H 14.64586862 12.48005585 12.48005585 +H 14.60919636 12.69189456 12.69189456 +H 10.03558522 11.02180638 11.02180638 +H 10.13298324 12.61539503 12.61539503 +H 10.13026291 12.52201808 12.52201808 +H 11.9466754 9.94544944 9.94544944 +""", +) + + +entry( + index = 442, + label = "CC(C)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.77542,0.0917057,-8.38932e-05,4.57788e-08,-1.09186e-11,-34183.2,52.3092], Tmin=(298.15,'K'), Tmax=(930.06,'K')), NASAPolynomial(coeffs=[1.47321,0.0605317,-3.36173e-05,9.7421e-09,-1.23225e-12,-35531.5,17.8641], Tmin=(930.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.956,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00448075,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.55886888811119 [kcal/mol] +Sf298: 86.22814660210003 [cal/(mol-K)] +O 15.74144214 10.86234172 10.86234172 +C 12.06258455 11.74932116 11.74932116 +C 13.35106803 11.00203736 11.00203736 +C 14.62460689 11.53152776 11.53152776 +C 10.87455744 11.20847684 11.20847684 +C 11.76328307 11.68353998 11.68353998 +H 12.19440533 12.80696752 12.80696752 +H 13.24629327 9.93807682 9.93807682 +H 13.48322833 11.06192772 11.06192772 +H 14.70191098 12.61895197 12.61895197 +H 14.62869014 11.3360893 11.3360893 +H 9.95961351 11.75958741 11.75958741 +H 11.05288526 11.2924228 11.2924228 +H 10.6955355 10.15317967 10.15317967 +H 12.55415186 12.139526 12.139526 +H 11.65192049 10.64436869 10.64436869 +H 10.83229075 12.2061836 12.2061836 +H 16.54819662 11.13811088 11.13811088 +""", +) + + +entry( + index = 443, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.436586,0.0253077,-2.82689e-05,1.65666e-08,-3.98818e-12,-24303.3,8.93524], Tmin=(298.15,'K'), Tmax=(927.374,'K')), NASAPolynomial(coeffs=[2.11488,0.0143022,-1.04673e-05,3.76897e-09,-5.38104e-13,-24776.5,-3.18163], Tmin=(927.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.679,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.75551177655044 [kcal/mol] +Sf298: 25.580782909802295 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02082977 1.63980158 12.63486201 +Pt 2.83866306 1.63898865 12.62523093 +Pt 5.65550866 1.63767403 12.63530458 +Pt 1.40855467 4.07905858 12.59588769 +Pt 4.24596653 4.07897501 12.63534094 +Pt 7.06408457 4.07840445 12.6397694 +Pt 2.82914707 6.53726284 12.59409296 +Pt 5.65650753 6.51787986 12.63492154 +Pt 8.48375296 6.53609795 12.59593109 +Pt -0.0084089 -0.00483726 14.95224415 +Pt 2.82891332 0.00158322 14.949674 +Pt 5.6566427 -0.04034073 14.9328064 +Pt 1.41580033 2.44920146 14.94963926 +Pt 4.20774076 2.42938995 15.08549046 +Pt 7.11479695 2.42273739 15.09031969 +Pt 2.79339349 4.9189305 14.93281552 +Pt 5.65555169 4.95023306 15.09035497 +Pt 8.5179098 4.9177745 14.93681107 +O 4.84154222 2.79584093 18.38087391 +C 5.70500796 3.29374976 17.68495988 +C 5.65913251 3.26726838 16.18205977 +H 6.59192703 3.80513323 18.1056407 + + The two lowest frequencies, 27.9 and 92.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 444, + label = "C=C=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.19574,0.0590849,-8.59128e-05,6.68866e-08,-2.07362e-11,29101.1,33.7503], Tmin=(298.15,'K'), Tmax=(782.093,'K')), NASAPolynomial(coeffs=[5.37574,0.0203613,-1.16448e-05,3.58053e-09,-5.00378e-13,27916.7,-0.916903], Tmin=(782.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(241.61,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.47963438227068 [kcal/mol] +Sf298: 70.7101394880161 [cal/(mol-K)] +N 10.76934966 9.92358352 9.92358352 +C 11.83174624 11.92306324 11.92306324 +C 10.71059773 13.11505265 13.11505265 +C 11.26144399 12.51485885 12.51485885 +C 11.23729548 10.81821289 10.81821289 +H 12.79246196 12.2682678 12.2682678 +H 10.03344047 13.95115194 13.95115194 +H 10.90260769 12.79552772 12.79552772 +""", +) + + +entry( + index = 445, + label = "CC=CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {10,S} +2 N u0 p1 c0 {1,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04839,0.0738582,-8.17816e-05,5.2907e-08,-1.43583e-11,14822.8,42.8354], Tmin=(298.15,'K'), Tmax=(858.682,'K')), NASAPolynomial(coeffs=[3.28032,0.0397166,-2.21371e-05,6.59697e-09,-8.74555e-13,13564.3,8.59566], Tmin=(858.682,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.623,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.33580977747138 [kcal/mol] +Sf298: 76.68269494674799 [cal/(mol-K)] +N 10.8432635 11.06040548 11.06040548 +N 10.06470295 11.20234062 11.20234062 +C 14.51981279 11.40128465 11.40128465 +C 13.02209271 11.28851972 11.28851972 +C 12.22490686 11.26934276 11.26934276 +H 14.86655816 11.50984917 11.50984917 +H 14.88943871 12.2602165 12.2602165 +H 15.0074573 10.51409598 10.51409598 +H 12.59040373 11.16687398 11.16687398 +H 10.37300621 11.49218224 11.49218224 +H 12.64804212 11.35710275 11.35710275 +H 10.45134758 11.95483785 11.95483785 +H 10.15943526 10.34393399 10.34393399 +""", +) + + +entry( + index = 446, + label = "OC(=C)NN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {7,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.9575,0.0754557,-9.85498e-05,6.76312e-08,-1.85931e-11,-13529,41.896], Tmin=(298.15,'K'), Tmax=(862.517,'K')), NASAPolynomial(coeffs=[5.7431,0.0304662,-2.03052e-05,7.15072e-09,-1.06208e-12,-15202.3,-3.46856], Tmin=(862.517,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-113.954,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241312,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.05048878973372 [kcal/mol] +Sf298: 75.55301276405729 [cal/(mol-K)] +O 12.72215001 12.89804437 12.89804437 +O 10.20538243 12.48318227 12.48318227 +N 11.77657018 11.01042967 11.01042967 +N 10.47872468 11.37041319 11.37041319 +C 12.92200842 11.68114302 11.68114302 +C 14.12847808 11.09285894 11.09285894 +H 11.9184943 10.10269518 10.10269518 +H 14.99737808 11.6022845 11.6022845 +H 14.24600362 10.11404082 10.11404082 +H 11.75905604 13.09655559 13.09655559 +""", +) + + +entry( + index = 447, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 448, + label = "NN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {10,S} {11,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91842,0.0676528,-7.69728e-05,4.88777e-08,-1.27967e-11,20787,41.4336], Tmin=(298.15,'K'), Tmax=(889.26,'K')), NASAPolynomial(coeffs=[3.49323,0.0343084,-2.07177e-05,6.69655e-09,-9.36174e-13,19469.1,6.54781], Tmin=(889.26,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(171.159,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267105,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.787359503864174 [kcal/mol] +Sf298: 72.05352253278437 [cal/(mol-K)] +N 10.80113362 10.88355649 10.88355649 +N 11.48200355 12.05656534 12.05656534 +C 13.69545147 10.92566906 10.92566906 +C 12.77508808 12.04604313 12.04604313 +C 15.01670647 11.03864272 11.03864272 +H 13.29867484 9.94072871 9.94072871 +H 13.20687436 13.01710255 13.01710255 +H 15.67461631 10.1817288 10.1817288 +H 15.46788296 11.99194278 11.99194278 +H 9.88096232 11.08513027 11.08513027 +H 11.27199646 10.16172731 10.16172731 +""", +) + + +entry( + index = 449, + label = "CN=C(C)C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81379,0.0729953,-7.57484e-05,4.86753e-08,-1.35705e-11,-888.21,43.0722], Tmin=(298.15,'K'), Tmax=(827.357,'K')), NASAPolynomial(coeffs=[2.18743,0.0439821,-2.31488e-05,6.29276e-09,-7.64189e-13,-1881.27,15.257], Tmin=(827.357,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.83303,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.2674697403678206 [kcal/mol] +Sf298: 79.75963917041183 [cal/(mol-K)] +N 13.03249976 10.85328836 10.85328836 +C 10.64533254 10.97297183 10.97297183 +C 12.01006787 13.09920977 13.09920977 +C 14.38482219 11.40537891 11.40537891 +C 12.01279084 11.60639032 11.60639032 +H 10.07487861 11.43428321 11.43428321 +H 10.06935729 11.13116864 11.13116864 +H 10.74113014 9.90599698 9.90599698 +H 11.37721156 13.5988339 13.5988339 +H 12.99862226 13.55052432 13.55052432 +H 11.56534942 13.3104036 13.3104036 +H 14.56150097 12.03999463 12.03999463 +H 14.60772406 11.99717308 11.99717308 +H 15.09510203 10.5790774 10.5790774 +""", +) + + +entry( + index = 450, + label = "CC(N)C", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.836,0.0647078,-6.21467e-05,3.64538e-08,-9.31454e-12,-8047.85,41.113], Tmin=(298.15,'K'), Tmax=(886.672,'K')), NASAPolynomial(coeffs=[1.44455,0.0408856,-2.18457e-05,6.15211e-09,-7.70769e-13,-8984.27,16.2726], Tmin=(886.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.6159,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318835,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.510108144075529 [kcal/mol] +Sf298: 71.70953776260899 [cal/(mol-K)] +N 11.82434886 10.60361034 10.60361034 +C 12.05220994 11.76764555 11.76764555 +C 13.42737957 12.3626823 12.3626823 +C 10.93511587 12.78580011 12.78580011 +H 12.03599584 11.48393064 11.48393064 +H 13.62906813 13.22173111 13.22173111 +H 13.4756406 12.68564866 12.68564866 +H 14.219618 11.62686937 11.62686937 +H 10.93623985 13.12045152 13.12045152 +H 9.95451711 12.35194074 12.35194074 +H 11.06308454 13.65614002 13.65614002 +H 12.53390334 9.89387383 9.89387383 +H 10.93004113 10.16998671 10.16998671 +""", +) + + +entry( + index = 451, + label = "CC(=NN)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.41983,0.0711333,-9.05902e-05,6.43684e-08,-1.86025e-11,-13278.9,39.7938], Tmin=(298.15,'K'), Tmax=(825.226,'K')), NASAPolynomial(coeffs=[4.85644,0.0310166,-1.76702e-05,5.45875e-09,-7.55803e-13,-14644.9,1.45556], Tmin=(825.226,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-111.518,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.48984484229048 [kcal/mol] +Sf298: 75.54808305023593 [cal/(mol-K)] +O 12.77945897 13.16234367 13.16234367 +N 10.53457676 10.48216186 10.48216186 +N 11.0171189 11.79412472 11.79412472 +C 13.31635071 10.83443357 10.83443357 +C 12.27472114 11.90804325 11.90804325 +H 13.08147785 10.06495432 10.06495432 +H 13.35275933 10.36021973 10.36021973 +H 14.29897825 11.256571 11.256571 +H 10.80321746 9.83076651 9.83076651 +H 9.523704 10.55120972 10.55120972 +H 12.02360183 13.77258139 13.77258139 +""", +) + + +entry( + index = 452, + label = "COCOOCOC", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.47341,0.104393,-0.000112974,7.23758e-08,-1.97909e-11,-53535.9,54.1608], Tmin=(298.15,'K'), Tmax=(842.225,'K')), NASAPolynomial(coeffs=[3.83223,0.0601965,-3.42593e-05,1.00676e-08,-1.29546e-12,-55103.4,10.8645], Tmin=(842.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-447.204,'kJ/mol'), Cp0=(0.000345808,'J/(mol*K)'), CpInf=(0.00448105,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -102.13233466963696 [kcal/mol] +Sf298: 98.70554053777938 [cal/(mol-K)] +O 11.45910923 10.98343019 10.98343019 +O 16.92588362 11.49258193 11.49258193 +O 13.50919054 10.69492519 10.69492519 +O 14.71968806 11.44859418 11.44859418 +C 12.62571866 11.7005164 11.7005164 +C 15.75690094 10.88398027 10.88398027 +C 10.67044433 11.60347512 11.60347512 +C 17.98951903 11.47899832 11.47899832 +H 12.45010948 12.46823595 12.46823595 +H 13.06669955 12.15489624 12.15489624 +H 15.77591086 9.79319346 9.79319346 +H 15.57855355 11.12716255 11.12716255 +H 9.81427199 10.95241661 10.95241661 +H 11.23627253 11.70707305 11.70707305 +H 10.31568636 12.59284578 12.59284578 +H 18.27244705 10.45404744 10.45404744 +H 17.71266931 12.02638022 12.02638022 +H 18.83458067 11.96943321 11.96943321 +""", +) + + +entry( + index = 453, + label = "CCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35164,0.079101,-8.42507e-05,5.28928e-08,-1.4136e-11,-57217.5,46.2714], Tmin=(298.15,'K'), Tmax=(860.559,'K')), NASAPolynomial(coeffs=[2.85261,0.0456134,-2.58776e-05,7.67e-09,-9.97843e-13,-58457.4,12.5972], Tmin=(860.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-477.493,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00344648,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.58322255788278 [kcal/mol] +Sf298: 82.9650336418414 [cal/(mol-K)] +O 13.27286956 11.76458093 11.76458093 +O 14.29418217 9.91332309 9.91332309 +C 11.97694371 11.09179687 11.09179687 +C 10.93441232 12.07127047 12.07127047 +C 15.62960847 11.84818118 11.84818118 +C 14.35751483 11.04914192 11.04914192 +H 12.01228536 10.17908057 10.17908057 +H 11.81990826 10.80822152 10.80822152 +H 10.9348964 12.97621654 12.97621654 +H 11.12535519 12.35122471 12.35122471 +H 9.9443901 11.61442503 11.61442503 +H 15.90033928 11.89151033 11.89151033 +H 15.4968561 12.8718872 12.8718872 +H 16.43045676 11.35963333 11.35963333 +""", +) + + +entry( + index = 454, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9159,0.0472748,-3.77008e-05,1.91663e-08,-4.53541e-12,-10687.6,37.0755], Tmin=(298.15,'K'), Tmax=(905.36,'K')), NASAPolynomial(coeffs=[-0.228203,0.0354001,-1.80267e-05,4.67904e-09,-5.34968e-13,-11174.3,24.3762], Tmin=(905.36,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.2251,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267172,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.383943376821946 [kcal/mol] +Sf298: 65.6520658981476 [cal/(mol-K)] +C 11.88657064 11.91852235 11.91852235 +C 13.23915222 11.25437804 11.25437804 +C 10.74022324 10.90712075 10.90712075 +H 11.67630047 12.65616551 12.65616551 +H 11.93856266 12.47781957 12.47781957 +H 13.48301817 10.52954806 10.52954806 +H 13.22616452 10.71911647 10.71911647 +H 14.04649387 11.98894471 11.98894471 +H 10.63689528 10.36325233 10.36325233 +H 9.78567012 11.39531377 11.39531377 +H 10.91880515 10.17014605 10.17014605 +""", +) + + +entry( + index = 455, + label = "CCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {11,S} +2 N u0 p1 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38409,0.0607329,-6.5917e-05,4.20214e-08,-1.12873e-11,-10000.6,39.5056], Tmin=(298.15,'K'), Tmax=(864.352,'K')), NASAPolynomial(coeffs=[2.5082,0.0334623,-1.85872e-05,5.5129e-09,-7.26855e-13,-11019.1,11.9381], Tmin=(864.352,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.5351,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267147,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.51979253528314 [kcal/mol] +Sf298: 71.03478895785018 [cal/(mol-K)] +O 13.72014655 10.36016483 10.36016483 +N 13.29746982 11.69779144 11.69779144 +C 11.96797093 11.56733597 11.56733597 +C 10.85973646 10.9943394 10.9943394 +H 11.71061529 12.58193697 12.58193697 +H 12.09076427 10.96052197 10.96052197 +H 11.10510937 9.98319675 9.98319675 +H 9.91467125 10.95738955 10.95738955 +H 10.70818372 11.61575106 11.61575106 +H 13.18244864 12.19341374 12.19341374 +H 14.55721805 10.25197322 10.25197322 +""", +) + + +entry( + index = 456, + label = "C=CCOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15047,0.0688003,-6.69651e-05,3.85884e-08,-9.60549e-12,-14665.5,44.0101], Tmin=(298.15,'K'), Tmax=(904.193,'K')), NASAPolynomial(coeffs=[1.64874,0.0431443,-2.44015e-05,7.2045e-09,-9.27759e-13,-15714.2,16.6166], Tmin=(904.193,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.814,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.562243016979394 [kcal/mol] +Sf298: 75.94122534141869 [cal/(mol-K)] +O 14.16692605 10.61145935 10.61145935 +C 12.99157285 11.34959585 11.34959585 +C 14.67042783 10.93512854 10.93512854 +C 11.74053136 10.91769773 10.91769773 +C 10.71633944 10.31443249 10.31443249 +H 13.17222717 12.42331588 12.42331588 +H 12.88871924 11.18068368 11.18068368 +H 14.79946034 12.02035474 12.02035474 +H 14.02005993 10.5671303 10.5671303 +H 15.64229524 10.44977293 10.44977293 +H 11.68827437 11.11976681 11.11976681 +H 9.82556741 10.02214279 10.02214279 +H 10.7339914 10.09867525 10.09867525 +""", +) + + +entry( + index = 457, + label = "CCC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,D} {3,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19343,0.0813173,-9.66892e-05,6.51849e-08,-1.81577e-11,-37363.8,44.1097], Tmin=(298.15,'K'), Tmax=(843.9,'K')), NASAPolynomial(coeffs=[4.51499,0.0400372,-2.33102e-05,7.2125e-09,-9.82542e-13,-38833.5,3.57531], Tmin=(843.9,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-312.197,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318813,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.0142497382944 [kcal/mol] +Sf298: 80.87522612912565 [cal/(mol-K)] +O 15.26932284 11.72655946 11.72655946 +O 13.52832019 12.88620739 12.88620739 +N 13.95973205 11.21116894 11.21116894 +C 11.85679533 11.11989221 11.11989221 +C 10.6571863 12.07267285 12.07267285 +C 13.16780506 11.81752086 11.81752086 +H 11.94038714 10.73135159 10.73135159 +H 11.7185368 10.26053315 10.26053315 +H 10.53036745 12.44143886 12.44143886 +H 10.80036973 12.92917766 12.92917766 +H 9.74241491 11.5558065 11.5558065 +H 13.96176593 10.20820396 10.20820396 +H 15.22153045 12.50549193 12.50549193 +""", +) + + +entry( + index = 458, + label = "O=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {3,D} {4,S} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.02112,0.0549264,-8.08134e-05,6.23848e-08,-1.91369e-11,-65423.9,34.266], Tmin=(298.15,'K'), Tmax=(787.794,'K')), NASAPolynomial(coeffs=[5.14074,0.0185648,-1.15838e-05,3.80364e-09,-5.47911e-13,-66552.4,1.42185], Tmin=(787.794,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-544.271,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00163733,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -127.55127148641103 [kcal/mol] +Sf298: 71.62652159628641 [cal/(mol-K)] +O 12.83083658 10.3393445 10.3393445 +O 12.60170299 12.21620207 12.21620207 +O 10.10466043 9.97459462 9.97459462 +C 12.13792057 11.2304459 11.2304459 +C 10.64053312 10.89210571 10.89210571 +H 10.10266749 11.60354489 11.60354489 +H 13.75679899 10.63789101 10.63789101 +""", +) + + +entry( + index = 459, + label = "CN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.96478,0.0393093,-4.08801e-05,2.69234e-08,-7.75042e-12,7283.7,32.5076], Tmin=(298.15,'K'), Tmax=(804.294,'K')), NASAPolynomial(coeffs=[1.12465,0.0239448,-1.22262e-05,3.17308e-09,-3.68223e-13,6786.72,18.2756], Tmin=(804.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(59.8572,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189566,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.16081013283269 [kcal/mol] +Sf298: 62.46827378798103 [cal/(mol-K)] +N 12.00509673 9.85619558 9.85619558 +C 10.72477391 10.53473031 10.53473031 +C 13.06301504 10.53224436 10.53224436 +H 10.14805401 10.03125968 10.03125968 +H 10.16345799 10.42449852 10.42449852 +H 10.8125493 11.60273152 11.60273152 +H 14.0295938 10.04248418 10.04248418 +H 13.06579808 11.60038905 11.60038905 +""", +) + + +entry( + index = 460, + label = "C=COC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.89392,0.0867164,-9.88212e-05,6.33615e-08,-1.68126e-11,-42471.6,46.8135], Tmin=(298.15,'K'), Tmax=(877.55,'K')), NASAPolynomial(coeffs=[4.38514,0.0444219,-2.6528e-05,8.44198e-09,-1.16716e-12,-44100.2,3.2593], Tmin=(877.55,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-355.157,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344655,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.1462133205729 [kcal/mol] +Sf298: 81.30016387249896 [cal/(mol-K)] +O 13.11822137 11.15985818 11.15985818 +O 11.77330531 12.80130328 12.80130328 +C 11.92384788 11.96143657 11.96143657 +C 10.74198226 11.01869376 11.01869376 +C 14.28949447 11.78789549 11.78789549 +C 15.48195788 11.32565313 11.32565313 +H 11.99811143 12.56796467 12.56796467 +H 9.81694491 11.59055886 11.59055886 +H 10.72084471 10.42299584 10.42299584 +H 10.82274062 10.35366513 10.35366513 +H 14.17725499 12.66804878 12.66804878 +H 16.37895004 11.82295828 11.82295828 +H 15.57749205 10.44960738 10.44960738 +H 12.47624348 13.46524692 13.46524692 +""", +) + + +entry( + index = 461, + label = "NNC=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8268,0.0548212,-6.67872e-05,4.5841e-08,-1.28796e-11,15590.4,36.814], Tmin=(298.15,'K'), Tmax=(843.253,'K')), NASAPolynomial(coeffs=[3.37445,0.0254088,-1.44738e-05,4.48736e-09,-6.20842e-13,14544.5,7.95312], Tmin=(843.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(128.596,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215431,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.14146694320852 [kcal/mol] +Sf298: 68.47853851560077 [cal/(mol-K)] +N 12.60264809 10.90730202 10.90730202 +N 13.69837469 11.79987904 11.79987904 +N 11.06773387 12.61667127 12.61667127 +C 11.32004364 11.37900193 11.37900193 +H 12.72262046 10.04201901 10.04201901 +H 10.57960069 10.57631781 10.57631781 +H 13.32647298 12.65651188 12.65651188 +H 14.00364925 12.0662815 12.0662815 +H 10.06705253 12.75946402 12.75946402 +""", +) + + +entry( + index = 462, + label = "C=NC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 N u0 p1 c0 {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 C u0 p0 c0 {1,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53542,0.0475774,-5.47322e-05,3.58627e-08,-9.78072e-12,16598.5,35.5558], Tmin=(298.15,'K'), Tmax=(855.066,'K')), NASAPolynomial(coeffs=[2.36283,0.0246585,-1.45181e-05,4.50246e-09,-6.09799e-13,15761,12.6926], Tmin=(855.066,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(137.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189561,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.85318241207341 [kcal/mol] +Sf298: 65.88828136248645 [cal/(mol-K)] +N 13.17310067 10.91070179 10.91070179 +N 11.26605221 11.87077377 11.87077377 +C 11.86277779 10.84736487 10.84736487 +C 14.11187171 11.33881961 11.33881961 +H 11.40539891 9.86438726 9.86438726 +H 13.95907127 11.61760493 11.61760493 +H 15.1124506 11.43680888 11.43680888 +H 10.29969779 11.6374163 11.6374163 +""", +) + + +entry( + index = 463, + label = "CCONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84762,0.0725345,-8.41604e-05,5.58094e-08,-1.53579e-11,-14686.2,42.0939], Tmin=(298.15,'K'), Tmax=(851.47,'K')), NASAPolynomial(coeffs=[3.75907,0.0367973,-2.11987e-05,6.5091e-09,-8.81709e-13,-15981.5,6.61972], Tmin=(851.47,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.578,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.333926036576205 [kcal/mol] +Sf298: 76.53542795966634 [cal/(mol-K)] +O 12.79785393 11.87891735 11.87891735 +O 14.9507779 12.19896723 12.19896723 +N 14.18700554 11.56502835 11.56502835 +C 12.12627038 11.29389994 11.29389994 +C 10.64350468 11.5846798 11.5846798 +H 12.32202071 10.21140784 10.21140784 +H 12.50571616 11.74055583 11.74055583 +H 10.09075258 11.17481615 11.17481615 +H 10.47104485 12.66095556 12.66095556 +H 10.2602178 11.13781674 11.13781674 +H 14.24609219 10.55925515 10.55925515 +H 14.73288871 11.76287264 11.76287264 +""", +) + + +entry( + index = 464, + label = "CN=NC=C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66215,0.0668977,-7.63304e-05,4.94299e-08,-1.33062e-11,29087.4,41.1299], Tmin=(298.15,'K'), Tmax=(865.056,'K')), NASAPolynomial(coeffs=[3.29495,0.0347242,-2.05348e-05,6.42497e-09,-8.76291e-13,27883.9,8.57525], Tmin=(865.056,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(240.385,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 60.38002871392322 [kcal/mol] +Sf298: 73.96846118474464 [cal/(mol-K)] +N 13.4666938 10.26092174 10.26092174 +N 12.27913778 10.00045586 10.00045586 +C 14.01974541 11.6198016 11.6198016 +C 11.30890028 10.94135036 10.94135036 +C 10.7768262 11.91928259 11.91928259 +H 14.14591381 12.09016086 12.09016086 +H 13.41071886 12.26000508 12.26000508 +H 15.01618164 11.47614211 11.47614211 +H 10.86469294 10.63710971 10.63710971 +H 9.9005476 12.45395816 12.45395816 +H 11.16621907 12.16817546 12.16817546 +""", +) + + +entry( + index = 465, + label = "C#C", + molecule = """ +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.72966,0.0338235,-6.08181e-05,5.39215e-08,-1.82334e-11,24424.3,21.1915], Tmin=(298.15,'K'), Tmax=(738.135,'K')), NASAPolynomial(coeffs=[4.67331,0.00454275,-1.31176e-06,1.73598e-10,-2.84049e-14,23626.7,-3.23386], Tmin=(738.135,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(203.336,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904704,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 50.21664566065238 [kcal/mol] +Sf298: 49.388562000120736 [cal/(mol-K)] +C 11.00871455 10.74913388 10.74913388 +C 12.14272245 10.35283697 10.35283697 +H 10.00809959 11.10028746 11.10028746 +H 13.14303109 9.99937475 9.99937475 +""", +) + + +entry( + index = 466, + label = "O=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.133803,0.0268355,-5.05651e-05,4.71163e-08,-1.6885e-11,-55291.9,21.1286], Tmin=(298.15,'K'), Tmax=(693.659,'K')), NASAPolynomial(coeffs=[3.76704,0.00434024,-1.91847e-06,3.60807e-10,-3.32518e-14,-55833,3.73623], Tmin=(693.659,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-459.183,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646301,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.30531396693539 [kcal/mol] +Sf298: 52.66175725589249 [cal/(mol-K)] +O 10.04402907 10.06893865 10.06893865 +O 12.38736245 10.07007035 10.07007035 +C 11.21575711 10.06520591 10.06520591 +""", +) + + +entry( + index = 467, + label = "COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.57552,0.0444111,-6.31361e-05,5.04994e-08,-1.62328e-11,-19184.1,30.5425], Tmin=(298.15,'K'), Tmax=(757.994,'K')), NASAPolynomial(coeffs=[3.70497,0.016548,-8.00253e-06,2.01302e-09,-2.42563e-13,-19984.7,6.52988], Tmin=(757.994,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.715,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.06114926852606 [kcal/mol] +Sf298: 64.40789300784878 [cal/(mol-K)] +O 11.98043798 10.83079672 10.83079672 +O 12.80024713 10.6949201 10.6949201 +C 10.62736298 10.95330776 10.95330776 +H 10.49728096 11.82168421 11.82168421 +H 10.28175262 10.04593823 10.04593823 +H 10.07017883 11.09973635 11.09973635 +H 13.18695428 9.81799673 9.81799673 +""", +) + + +entry( + index = 468, + label = "CN=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.21261,0.0515425,-6.77822e-05,5.00177e-08,-1.50248e-11,1494.86,33.8167], Tmin=(298.15,'K'), Tmax=(797.395,'K')), NASAPolynomial(coeffs=[3.66316,0.0220666,-1.23326e-05,3.6571e-09,-4.89336e-13,557.831,6.79996], Tmin=(797.395,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.8552,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189592,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.201951193767926 [kcal/mol] +Sf298: 67.51092146094454 [cal/(mol-K)] +O 13.80804227 10.26885825 10.26885825 +N 12.0748911 10.81396118 10.81396118 +N 12.4261861 10.19334092 10.19334092 +C 10.62552112 10.74906033 10.74906033 +H 10.46167284 10.31735486 10.31735486 +H 10.10705712 10.16344119 10.16344119 +H 10.2454384 11.77233694 11.77233694 +H 14.15601474 10.81282353 10.81282353 +""", +) + + +entry( + index = 469, + label = "NCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.72558,0.0750985,-7.3839e-05,4.22405e-08,-1.02935e-11,-25347.2,46.2002], Tmin=(298.15,'K'), Tmax=(928.54,'K')), NASAPolynomial(coeffs=[2.15484,0.0454586,-2.59573e-05,7.86262e-09,-1.03752e-12,-26625,13.5163], Tmin=(928.54,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.981,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.68074544842109 [kcal/mol] +Sf298: 76.9667739201703 [cal/(mol-K)] +O 14.12962235 12.72900031 12.72900031 +N 10.97226581 11.65373187 11.65373187 +C 12.56987102 11.03011684 11.03011684 +C 11.33689676 11.85699942 11.85699942 +C 13.81509593 11.32246768 11.32246768 +H 12.34165655 9.96522831 9.96522831 +H 12.79507786 11.20895303 11.20895303 +H 11.51796189 12.90913523 12.90913523 +H 10.49342363 11.51750825 11.51750825 +H 13.64778903 11.05650243 11.05650243 +H 14.65171479 10.71650694 10.71650694 +H 11.58694443 12.19952746 12.19952746 +H 10.03569554 12.00675531 12.00675531 +H 14.9382417 12.8986393 12.8986393 +""", +) + + +entry( + index = 470, + label = "C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45656,0.0717282,-7.20191e-05,4.17258e-08,-1.02571e-11,-19395.6,45.3231], Tmin=(298.15,'K'), Tmax=(922.46,'K')), NASAPolynomial(coeffs=[2.2374,0.042702,-2.48205e-05,7.61558e-09,-1.01288e-12,-20630.6,13.5688], Tmin=(922.46,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-163.34,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318829,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.9618218692303 [kcal/mol] +Sf298: 76.42551698297403 [cal/(mol-K)] +O 10.71253924 11.6626644 11.6626644 +C 12.56799318 10.85903443 10.85903443 +C 11.09674371 11.26986451 11.26986451 +C 13.5066136 11.98691081 11.98691081 +C 14.38339993 11.99427948 11.99427948 +H 12.80038718 10.4614786 10.4614786 +H 12.70044447 10.04140102 10.04140102 +H 10.48895092 10.42202725 10.42202725 +H 10.95027118 12.10080892 12.10080892 +H 13.44541313 12.85319132 12.85319132 +H 14.47159482 11.15512725 11.15512725 +H 15.04214106 12.83690566 12.83690566 +H 9.7932269 11.9549414 11.9549414 +""", +) + + +entry( + index = 471, + label = "CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,D} {4,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.39518,0.0629033,-6.84951e-05,4.36474e-08,-1.17842e-11,-17207.2,40.7315], Tmin=(298.15,'K'), Tmax=(854.879,'K')), NASAPolynomial(coeffs=[2.47101,0.0354523,-2.03236e-05,6.07742e-09,-7.96109e-13,-18210,13.3509], Tmin=(854.879,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-144.407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267058,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.695135391888673 [kcal/mol] +Sf298: 74.42972164111835 [cal/(mol-K)] +O 12.82643373 9.9433103 9.9433103 +C 10.72927333 11.11285824 11.11285824 +C 11.5363979 12.29561849 12.29561849 +C 12.62071089 12.28746073 12.28746073 +C 13.22418072 11.09554144 11.09554144 +H 11.35630883 10.37416938 10.37416938 +H 10.30409195 10.58971305 10.58971305 +H 9.92329977 11.41453869 11.41453869 +H 11.21535194 13.26395799 13.26395799 +H 13.11268202 13.22856277 13.22856277 +H 14.11925469 11.30264405 11.30264405 +""", +) + + +entry( + index = 472, + label = "NN=C=N", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90516,0.0512007,-7.62876e-05,6.01479e-08,-1.87214e-11,25960.6,31.9417], Tmin=(298.15,'K'), Tmax=(783.493,'K')), NASAPolynomial(coeffs=[5.00281,0.0159308,-8.75847e-06,2.68415e-09,-3.84375e-13,24878.2,0.300686], Tmin=(783.493,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(215.55,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0016372,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.85941680431933 [kcal/mol] +Sf298: 66.47597133481602 [cal/(mol-K)] +N 10.97950409 10.82430055 10.82430055 +N 12.0774025 11.22517839 11.22517839 +N 14.25044417 10.11071127 10.11071127 +C 13.17303283 10.6703492 10.6703492 +H 10.83998368 9.81753321 9.81753321 +H 10.16652028 11.27842743 11.27842743 +H 15.02912456 10.34075228 10.34075228 +""", +) + + +entry( + index = 473, + label = "CC(C#N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.83528,0.0654349,-8.6383e-05,6.38579e-08,-1.91683e-11,-15191,37.1176], Tmin=(298.15,'K'), Tmax=(799.293,'K')), NASAPolynomial(coeffs=[4.74233,0.0275154,-1.52248e-05,4.51014e-09,-6.06703e-13,-16402.4,2.25723], Tmin=(799.293,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.054,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241287,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.374997943491955 [kcal/mol] +Sf298: 73.83323738830087 [cal/(mol-K)] +O 12.19987317 12.84162386 12.84162386 +N 13.91177115 9.93115468 9.93115468 +C 11.89562982 11.62771518 11.62771518 +C 10.60978371 10.95656257 10.95656257 +C 13.03166321 10.68389657 10.68389657 +H 11.77545607 11.93188785 11.93188785 +H 9.78666701 11.66734749 11.66734749 +H 10.37813288 10.0773433 10.0773433 +H 10.72149149 10.63870374 10.63870374 +H 12.39040668 12.62418463 12.62418463 +""", +) + + +entry( + index = 474, + label = "CN=NN=NC", + molecule = """ +1 N u0 p1 c0 {3,D} {5,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30554,0.0780315,-0.000100727,7.40176e-08,-2.23224e-11,42520.6,41.1652], Tmin=(298.15,'K'), Tmax=(791.332,'K')), NASAPolynomial(coeffs=[5.15789,0.0352544,-1.96479e-05,5.71756e-09,-7.46584e-13,41181.1,2.31416], Tmin=(791.332,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(352.698,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00292864,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 87.92843049078417 [kcal/mol] +Sf298: 82.91245224474933 [cal/(mol-K)] +N 14.38620747 11.06772458 11.06772458 +N 11.27588777 10.51639603 10.51639603 +N 13.48128208 10.7326408 10.7326408 +N 12.40438497 10.00607071 10.00607071 +C 15.54904002 11.6420659 11.6420659 +C 11.08274305 11.89896115 11.89896115 +H 15.41882492 11.69160992 11.69160992 +H 15.72208216 12.63819217 12.63819217 +H 16.4153694 11.02823345 11.02823345 +H 10.01632947 12.05209147 12.05209147 +H 11.63392109 12.06789199 12.06789199 +H 11.44713796 12.6021095 12.6021095 +""", +) + + +entry( + index = 475, + label = "C=CCC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.96987,0.0765025,-9.12941e-05,6.12709e-08,-1.69622e-11,-6795.38,43.3326], Tmin=(298.15,'K'), Tmax=(848.035,'K')), NASAPolynomial(coeffs=[4.30201,0.0374818,-2.22673e-05,7.00125e-09,-9.61918e-13,-8198.21,4.78987], Tmin=(848.035,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-57.9678,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00292907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.480601108638195 [kcal/mol] +Sf298: 79.4227008464584 [cal/(mol-K)] +O 15.84941128 12.6774203 12.6774203 +C 12.69617492 11.1438432 11.1438432 +C 11.51940868 11.88844605 11.88844605 +C 14.00708193 11.51893902 11.51893902 +C 10.64304074 12.60036183 12.60036183 +C 14.98193327 12.13632222 12.13632222 +H 12.76491479 11.31829681 11.31829681 +H 12.5385953 10.06560468 10.06560468 +H 11.39922236 11.81544712 11.81544712 +H 14.15626222 11.31316147 11.31316147 +H 10.72778427 12.70534709 12.70534709 +H 9.81173792 13.10499649 13.10499649 +""", +) + + +entry( + index = 476, + label = "C=CC=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.31825,0.0684411,-8.68163e-05,6.04917e-08,-1.71806e-11,5704.27,39.845], Tmin=(298.15,'K'), Tmax=(833.227,'K')), NASAPolynomial(coeffs=[4.55208,0.0306573,-1.87944e-05,6.06536e-09,-8.50022e-13,4392.76,3.31139], Tmin=(833.227,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.3313,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024129,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.108607433237845 [kcal/mol] +Sf298: 75.4760417657605 [cal/(mol-K)] +O 16.43722585 10.12782028 10.12782028 +C 12.19793044 10.56519899 10.56519899 +C 13.13255867 11.23781059 11.23781059 +C 10.86356528 10.67142259 10.67142259 +C 14.47369801 11.1284624 11.1284624 +C 15.42889724 10.54516 10.54516 +H 12.62248992 9.95118064 9.95118064 +H 12.6843746 11.86993233 11.86993233 +H 10.42397573 11.28382734 11.28382734 +H 10.17814095 10.15444503 10.15444503 +""", +) + + +entry( + index = 477, + label = "O=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.50245,0.063823,-0.000108864,9.26385e-08,-3.0506e-11,-25210.8,31.6063], Tmin=(298.15,'K'), Tmax=(748.713,'K')), NASAPolynomial(coeffs=[7.97458,0.0131904,-7.42096e-06,2.30934e-09,-3.43552e-13,-26629.9,-11.3719], Tmin=(748.713,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.242,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00163786,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.93126106011493 [kcal/mol] +Sf298: 75.49255745419651 [cal/(mol-K)] +O 11.72890655 10.49316649 10.49316649 +O 10.78175095 10.29457354 10.29457354 +O 14.86800823 10.23687626 10.23687626 +C 12.69556349 11.34598529 11.34598529 +C 13.86459335 10.78053643 10.78053643 +H 12.55863595 12.42282472 12.42282472 +H 10.01884615 9.89512798 9.89512798 +""", +) + + +entry( + index = 478, + label = "CCOC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.68788,0.0902573,-8.08196e-05,4.3422e-08,-1.02764e-11,-32405.5,51.1991], Tmin=(298.15,'K'), Tmax=(931.099,'K')), NASAPolynomial(coeffs=[1.12974,0.0609681,-3.36335e-05,9.63584e-09,-1.20459e-12,-33675.1,18.7949], Tmin=(931.099,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-272.14,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00447998,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.05706938818949 [kcal/mol] +Sf298: 84.38795475301164 [cal/(mol-K)] +O 12.85179325 11.88019436 11.88019436 +C 11.92657275 11.93271271 11.93271271 +C 14.05000049 12.65030902 12.65030902 +C 11.15472374 10.61814093 10.61814093 +C 11.00814682 13.14976052 13.14976052 +C 15.15976833 11.8468005 11.8468005 +H 12.49420544 12.00868593 12.00868593 +H 13.84377813 13.56902225 13.56902225 +H 14.35481525 12.94830629 12.94830629 +H 16.06414463 12.45601473 12.45601473 +H 15.39841332 10.95844463 10.95844463 +H 14.86541671 11.52651865 11.52651865 +H 10.61826655 10.50121704 10.50121704 +H 10.42789638 10.59478236 10.59478236 +H 11.8362251 9.77335618 9.77335618 +H 11.57930278 14.08047417 14.08047417 +H 10.42587235 13.07923384 13.07923384 +H 10.31647347 13.20457151 13.20457151 +""", +) + + +entry( + index = 479, + label = "C=C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51015,0.0821723,-9.05877e-05,5.78721e-08,-1.55464e-11,-2834.68,45.4383], Tmin=(298.15,'K'), Tmax=(862.304,'K')), NASAPolynomial(coeffs=[3.50706,0.0449822,-2.58936e-05,7.85498e-09,-1.04519e-12,-4217.31,7.94774], Tmin=(862.304,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.3812,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.4291340719380443 [kcal/mol] +Sf298: 80.8564068932719 [cal/(mol-K)] +O 12.69562315 11.22814092 11.22814092 +C 11.32329771 11.03881841 11.03881841 +C 10.81820351 12.1720835 12.1720835 +C 13.64299203 10.93502115 10.93502115 +C 16.16707441 11.60186255 11.60186255 +C 14.89804836 11.3058017 11.3058017 +H 11.22699718 10.06961118 10.06961118 +H 10.76441269 10.99197151 10.99197151 +H 10.93107862 13.13213492 13.13213492 +H 11.36681725 12.21495859 12.21495859 +H 9.75981831 12.02225518 12.02225518 +H 13.30142735 10.33221302 10.33221302 +H 16.58299635 12.50681274 12.50681274 +H 16.86729758 10.95378491 10.95378491 +""", +) + + +entry( + index = 480, + label = "ONOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62019,0.0605156,-8.47979e-05,6.27499e-08,-1.85216e-11,-38517.9,36.3784], Tmin=(298.15,'K'), Tmax=(814.037,'K')), NASAPolynomial(coeffs=[5.21574,0.022013,-1.38529e-05,4.65054e-09,-6.79305e-13,-39793.7,0.186565], Tmin=(814.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.934,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.01293582110952 [kcal/mol] +Sf298: 72.00935000001301 [cal/(mol-K)] +O 12.72864231 10.33451319 10.33451319 +O 10.61720626 11.03503505 11.03503505 +O 13.02085235 12.59752865 12.59752865 +N 11.27236352 10.66722734 10.66722734 +C 13.44513421 11.46573865 11.46573865 +H 10.96909603 9.69442187 9.69442187 +H 14.495319 11.17288156 11.17288156 +H 10.71585203 12.00279464 12.00279464 +""", +) + + +entry( + index = 481, + label = "O=NC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.457502,0.0420021,-7.4562e-05,6.77481e-08,-2.39506e-11,-7680.79,26.2706], Tmin=(298.15,'K'), Tmax=(699.714,'K')), NASAPolynomial(coeffs=[5.25798,0.00932883,-4.5193e-06,1.01358e-09,-1.07147e-13,-8480.63,0.737612], Tmin=(699.714,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.219,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112024,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.89212693055681 [kcal/mol] +Sf298: 66.41341368165254 [cal/(mol-K)] +O 10.32329778 12.00195091 12.00195091 +O 12.95946751 10.87189135 10.87189135 +N 12.11781173 10.516956 10.516956 +C 10.6843802 10.86246659 10.86246659 +H 10.03233844 9.96922345 9.96922345 +""", +) + + +entry( + index = 482, + label = "[O-]N=[NH+]CCO", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05955,0.0784001,-9.50805e-05,6.41467e-08,-1.77626e-11,-20672.7,44.433], Tmin=(298.15,'K'), Tmax=(849.282,'K')), NASAPolynomial(coeffs=[4.66126,0.0373284,-2.25432e-05,7.20946e-09,-1.00299e-12,-22154.1,3.78433], Tmin=(849.282,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.376,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00293026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.99927705292783 [kcal/mol] +Sf298: 81.4310505015314 [cal/(mol-K)] +O 10.01030039 12.3333253 12.3333253 +O 14.8397044 12.27867504 12.27867504 +N 12.82823729 11.5250207 11.5250207 +N 14.10072071 11.57610041 11.57610041 +C 11.8307004 10.79399921 10.79399921 +C 10.69227193 11.70054921 11.70054921 +H 11.42639381 9.9772105 9.9772105 +H 12.34604367 10.35423774 10.35423774 +H 11.09492913 12.51415689 12.51415689 +H 9.99754994 11.11851164 11.11851164 +H 12.57347314 12.09137073 12.09137073 +H 9.41197877 11.69272946 11.69272946 +""", +) + + +entry( + index = 483, + label = "[O-]N=[NH+]C(=C)C", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {10,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20069,0.0788527,-9.50862e-05,6.34319e-08,-1.73368e-11,6796.1,43.2863], Tmin=(298.15,'K'), Tmax=(859.305,'K')), NASAPolynomial(coeffs=[4.68688,0.0374847,-2.28794e-05,7.4163e-09,-1.04121e-12,5268.57,1.75593], Tmin=(859.305,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(54.898,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.54081636481335 [kcal/mol] +Sf298: 77.81112931783873 [cal/(mol-K)] +O 13.36105933 10.20643321 10.20643321 +N 13.00947906 10.67976315 10.67976315 +N 13.73178872 10.03592701 10.03592701 +C 10.97737121 11.49388713 11.49388713 +C 11.88584865 11.54664022 11.54664022 +C 11.65874368 12.33224921 12.33224921 +H 10.08119097 12.07696422 12.07696422 +H 11.46160561 11.8962484 11.8962484 +H 10.68910333 10.46736094 10.46736094 +H 13.45440721 10.54716927 10.54716927 +H 10.7876226 12.97143077 12.97143077 +H 12.3245576 12.35419924 12.35419924 +""", +) + + +entry( + index = 484, + label = "O=CC#N", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.429223,0.0397941,-7.08273e-05,6.54963e-08,-2.35749e-11,-3269.16,26.0811], Tmin=(298.15,'K'), Tmax=(689.206,'K')), NASAPolynomial(coeffs=[4.88108,0.00897274,-3.74359e-06,6.03195e-10,-3.46027e-14,-4001.1,2.43879], Tmin=(689.206,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-26.5777,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112047,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.2463901239598565 [kcal/mol] +Sf298: 65.34100682000553 [cal/(mol-K)] +O 9.98383571 10.19033531 10.19033531 +N 13.25927967 10.02734141 10.02734141 +C 10.66165032 10.44330402 10.44330402 +C 12.11101501 10.2100365 10.2100365 +H 10.25010577 10.86462648 10.86462648 +""", +) + + +entry( + index = 485, + label = "CC(=C)NO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18136,0.0738027,-8.48595e-05,5.47318e-08,-1.45505e-11,-2037.14,42.5503], Tmin=(298.15,'K'), Tmax=(878.784,'K')), NASAPolynomial(coeffs=[3.91074,0.0369679,-2.19834e-05,7.03042e-09,-9.79629e-13,-3459.32,4.55657], Tmin=(878.784,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.6761,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292999,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2990189185226493 [kcal/mol] +Sf298: 74.33758042220215 [cal/(mol-K)] +O 13.84362148 10.66503232 10.66503232 +N 12.96791058 11.67223348 11.67223348 +C 11.01221277 10.84750785 10.84750785 +C 11.86837392 12.00719477 12.00719477 +C 11.57961238 13.29467404 13.29467404 +H 10.07670365 11.20396969 11.20396969 +H 11.51913835 10.23379371 10.23379371 +H 10.79598386 10.19923334 10.19923334 +H 13.54638789 12.48409805 12.48409805 +H 12.24086791 14.09765993 14.09765993 +H 10.64760077 13.57320464 13.57320464 +H 14.1178815 11.01330912 11.01330912 +""", +) + + +entry( + index = 486, + label = "[O-]N=[NH+]NO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p1 c0 {2,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58418,0.0655817,-9.83652e-05,7.57583e-08,-2.29396e-11,7032.38,36.4259], Tmin=(298.15,'K'), Tmax=(801.545,'K')), NASAPolynomial(coeffs=[6.6167,0.0196664,-1.24407e-05,4.29322e-09,-6.4998e-13,5557.38,-5.9277], Tmin=(801.545,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.9709,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.7822136381294 [kcal/mol] +Sf298: 74.52504137138274 [cal/(mol-K)] +O 13.09739763 10.58017214 10.58017214 +O 10.3524409 10.30487006 10.30487006 +N 12.60462873 11.5287954 11.5287954 +N 11.30877025 11.90206554 11.90206554 +N 10.16327104 11.27853994 11.27853994 +H 12.47187226 10.89280183 10.89280183 +H 11.1785215 12.7025427 12.7025427 +H 13.86206882 11.06225307 11.06225307 +""", +) + + +entry( + index = 487, + label = "C=C(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72196,0.0728123,-9.14649e-05,6.31933e-08,-1.77266e-11,-39122.1,41.4265], Tmin=(298.15,'K'), Tmax=(845.891,'K')), NASAPolynomial(coeffs=[4.90296,0.0320261,-1.91373e-05,6.18848e-09,-8.78469e-13,-40581.2,1.26005], Tmin=(845.891,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.614,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267183,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.89534248717848 [kcal/mol] +Sf298: 76.27200102231059 [cal/(mol-K)] +O 13.67524504 10.72163513 10.72163513 +O 11.13134914 13.24608602 13.24608602 +C 13.16231718 12.04342907 12.04342907 +C 11.68475742 12.00347255 12.00347255 +C 10.91789413 10.91378047 10.91378047 +H 13.3218415 12.64513024 12.64513024 +H 13.67759385 12.5538249 12.5538249 +H 11.34923573 9.9522295 9.9522295 +H 9.86237854 10.9822687 10.9822687 +H 14.59136681 10.7912546 10.7912546 +H 11.82789724 13.91353146 13.91353146 +""", +) + + +entry( + index = 488, + label = "CNCC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.60362,0.0722135,-6.72493e-05,3.68832e-08,-8.75553e-12,6704.86,45.8608], Tmin=(298.15,'K'), Tmax=(938.589,'K')), NASAPolynomial(coeffs=[1.42361,0.0465319,-2.62142e-05,7.74207e-09,-9.9502e-13,5573.23,17.1638], Tmin=(938.589,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.5375,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034472,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.927031695175623 [kcal/mol] +Sf298: 76.4583291803612 [cal/(mol-K)] +N 14.06674687 12.06211125 12.06211125 +C 12.71133399 12.22976413 12.22976413 +C 14.39760356 10.68782648 10.68782648 +C 11.58103927 11.85343553 11.85343553 +C 10.68634271 10.89176104 10.89176104 +H 12.64566977 11.63501299 11.63501299 +H 12.61392509 13.28202629 13.28202629 +H 15.42595664 10.66047653 10.66047653 +H 14.33847281 10.04966413 10.04966413 +H 13.74161432 10.25236704 10.25236704 +H 14.19039303 12.68295528 12.68295528 +H 11.5321725 12.41303128 12.41303128 +H 10.70789099 10.31134043 10.31134043 +H 9.89874566 10.65758695 10.65758695 +""", +) + + +entry( + index = 489, + label = "CCCN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.97982,0.0837829,-8.03528e-05,4.62213e-08,-1.15904e-11,11235.3,49.2592], Tmin=(298.15,'K'), Tmax=(894.406,'K')), NASAPolynomial(coeffs=[1.73341,0.0537608,-3.00047e-05,8.69454e-09,-1.10145e-12,10034.4,17.6207], Tmin=(894.406,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(91.1957,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00396422,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.53231546548946 [kcal/mol] +Sf298: 84.80016101234777 [cal/(mol-K)] +N 12.24814078 10.93849919 10.93849919 +N 11.82646834 11.52024546 11.52024546 +C 14.58349421 11.65919972 11.65919972 +C 13.71013268 11.07264464 11.07264464 +C 14.75557206 10.73552332 10.73552332 +C 10.37267098 11.38801562 11.38801562 +H 14.17096944 12.62027409 12.62027409 +H 15.56545431 11.86534085 11.86534085 +H 14.04704388 10.0670866 10.0670866 +H 13.78704503 11.67198742 11.67198742 +H 15.14741778 9.76110084 9.76110084 +H 13.8103 10.57319945 10.57319945 +H 15.460453 11.16637203 11.16637203 +H 9.9493577 12.39457078 12.39457078 +H 10.19391589 10.92854611 10.92854611 +H 9.91090321 10.79839557 10.79839557 +""", +) + + +entry( + index = 490, + label = "[O-]N=[NH+]C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {5,D} {6,S} {7,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81588,0.069427,-0.000103519,7.83899e-08,-2.33615e-11,-44819.1,37.6427], Tmin=(298.15,'K'), Tmax=(810.541,'K')), NASAPolynomial(coeffs=[6.92429,0.0213615,-1.45718e-05,5.23462e-09,-7.98796e-13,-46398.2,-7.30247], Tmin=(810.541,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.13581221311621 [kcal/mol] +Sf298: 76.18673320532147 [cal/(mol-K)] +O 13.54806412 11.0459354 11.0459354 +O 12.72260963 11.99726175 11.99726175 +O 9.91026643 11.75629897 11.75629897 +N 11.34016502 10.92441241 10.92441241 +N 10.01888829 11.11441771 11.11441771 +C 12.55566294 11.39353067 11.39353067 +H 11.34756126 10.40662334 10.40662334 +H 14.37956964 11.37382753 11.37382753 +""", +) + + +entry( + index = 491, + label = "[O-]N=[NH+]OCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {12,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90543,0.0786315,-9.65103e-05,6.62489e-08,-1.86853e-11,-3571,43.378], Tmin=(298.15,'K'), Tmax=(835.837,'K')), NASAPolynomial(coeffs=[4.74756,0.0372246,-2.22066e-05,6.98821e-09,-9.61651e-13,-5017.6,3.1834], Tmin=(835.837,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-31.0396,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00292943,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.9206202320186723 [kcal/mol] +Sf298: 81.12358758719192 [cal/(mol-K)] +O 12.25869344 10.57158177 10.57158177 +O 15.06311708 11.93954262 11.93954262 +N 13.24915902 10.84711679 10.84711679 +N 13.99526335 11.96473669 11.96473669 +C 10.92148401 10.79033957 10.79033957 +C 10.57448865 12.26132153 12.26132153 +H 10.2793293 10.29296275 10.29296275 +H 10.85493698 10.25796443 10.25796443 +H 10.660296 12.76814575 12.76814575 +H 9.54460656 12.35924366 12.35924366 +H 11.22739052 12.7611135 12.7611135 +H 13.74700627 10.01706338 10.01706338 +""", +) + + +entry( + index = 492, + label = "C=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.93734,0.0763099,-9.05761e-05,6.06548e-08,-1.68014e-11,-1862.18,42.9871], Tmin=(298.15,'K'), Tmax=(846.107,'K')), NASAPolynomial(coeffs=[4.17393,0.0379577,-2.25741e-05,7.06625e-09,-9.65102e-13,-3234.57,5.21166], Tmin=(846.107,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.9287,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292924,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.6647237659093427 [kcal/mol] +Sf298: 79.04359447301066 [cal/(mol-K)] +O 10.1685123 13.01497953 13.01497953 +C 11.47359832 10.97825294 10.97825294 +C 12.75429543 10.77614013 10.77614013 +C 10.59468651 12.02286746 12.02286746 +C 15.10280702 11.58935972 11.58935972 +C 13.93229354 11.17818659 11.17818659 +H 11.67444628 11.28862971 11.28862971 +H 10.90962128 10.03588702 10.03588702 +H 12.667809 10.29101145 10.29101145 +H 10.36525217 11.82876884 11.82876884 +H 15.76324834 10.94999497 10.94999497 +H 15.46453475 12.58431445 12.58431445 +""", +) + + +entry( + index = 493, + label = "ON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.49322,0.0352663,-5.00746e-05,3.75965e-08,-1.12253e-11,3482.57,29.8349], Tmin=(298.15,'K'), Tmax=(808.127,'K')), NASAPolynomial(coeffs=[3.14174,0.0123268,-7.49974e-06,2.47768e-09,-3.62045e-13,2733.37,8.46086], Tmin=(808.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.5916,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112005,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.407102998887387 [kcal/mol] +Sf298: 59.46382838851991 [cal/(mol-K)] +O 10.50551108 10.88619385 10.88619385 +N 11.87330858 11.06231552 11.06231552 +N 12.49714361 10.0043362 10.0043362 +H 10.37474153 9.93786913 9.93786913 +H 13.4881432 10.24108579 10.24108579 +""", +) + + +entry( + index = 494, + label = "O=COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 C u0 p0 c0 {2,S} {5,D} {8,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38224,0.0787434,-0.000114262,8.44795e-08,-2.46972e-11,-91355,40.7604], Tmin=(298.15,'K'), Tmax=(821.521,'K')), NASAPolynomial(coeffs=[7.40851,0.0262013,-1.83235e-05,6.6223e-09,-1.00343e-12,-93127.9,-9.17689], Tmin=(821.521,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-760.418,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00215414,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -178.2911374793502 [kcal/mol] +Sf298: 80.64097616694673 [cal/(mol-K)] +O 12.80963749 11.00919505 11.00919505 +O 14.08860988 10.33680657 10.33680657 +O 10.8108687 11.39370794 11.39370794 +O 12.22327424 10.21640786 10.21640786 +O 14.71813302 12.21944834 12.21944834 +C 11.96914284 10.79938799 10.79938799 +C 14.93554956 11.13495862 11.13495862 +H 15.85933979 10.54173005 10.54173005 +H 10.20316232 11.28532188 11.28532188 +""", +) + + +entry( + index = 495, + label = "CCC(=O)NN=O", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {7,S} {13,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14189,0.0882042,-0.000111999,7.90195e-08,-2.2788e-11,-22418.2,45.1673], Tmin=(298.15,'K'), Tmax=(822.148,'K')), NASAPolynomial(coeffs=[5.80051,0.0398319,-2.37448e-05,7.45662e-09,-1.02731e-12,-24053,-0.852108], Tmin=(822.148,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.691,'kJ/mol'), Cp0=(0.000344739,'J/(mol*K)'), CpInf=(0.00318787,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.89447048189538 [kcal/mol] +Sf298: 86.51212868198441 [cal/(mol-K)] +O 13.34014984 12.74524481 12.74524481 +O 16.03087395 11.8435075 11.8435075 +N 14.23164698 10.93588813 10.93588813 +N 15.62728942 10.94616072 10.94616072 +C 11.85914227 11.46814358 11.46814358 +C 10.68906178 12.33761378 12.33761378 +C 13.18271518 11.81907306 11.81907306 +H 11.64735553 10.40741801 10.40741801 +H 12.01451535 11.56440789 11.56440789 +H 9.78676186 12.06359874 12.06359874 +H 10.89355193 13.39384622 13.39384622 +H 10.49555815 12.2091648 12.2091648 +H 14.01816753 10.1649257 10.1649257 +""", +) + + +entry( + index = 496, + label = "CCC(=O)C(C)C", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {2,S} {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.04452,0.100375,-9.62158e-05,5.50635e-08,-1.36957e-11,-34747.8,53.742], Tmin=(298.15,'K'), Tmax=(902.029,'K')), NASAPolynomial(coeffs=[2.14146,0.0640751,-3.58535e-05,1.0452e-08,-1.33169e-12,-36224.6,15.0933], Tmin=(902.029,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-291.642,'kJ/mol'), Cp0=(0.000344781,'J/(mol*K)'), CpInf=(0.00473965,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.25748613071652 [kcal/mol] +Sf298: 90.22728003286022 [cal/(mol-K)] +O 12.4599476 12.46200012 12.46200012 +C 11.59376494 11.21591495 11.21591495 +C 13.98512296 12.30547737 12.30547737 +C 10.49827056 10.71481523 10.71481523 +C 10.99529727 12.06604235 12.06604235 +C 14.8691178 11.04797615 11.04797615 +C 12.65900908 12.03410075 12.03410075 +H 12.09945979 10.35606604 10.35606604 +H 14.4990128 13.07456193 13.07456193 +H 13.79928548 12.7021993 12.7021993 +H 9.94714172 11.55267873 11.55267873 +H 9.79578083 10.07952262 10.07952262 +H 10.91846513 10.13967462 10.13967462 +H 10.54333037 12.97856946 12.97856946 +H 10.21583667 11.49944428 11.49944428 +H 11.7441488 12.34905368 12.34905368 +H 15.85370252 11.31683906 11.31683906 +H 14.43677017 10.30841015 10.30841015 +H 15.00940363 10.57711884 10.57711884 +""", +) + + +entry( + index = 497, + label = "C=C=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.83472,0.0845012,-9.38187e-05,5.91316e-08,-1.55258e-11,-6885.81,46.4356], Tmin=(298.15,'K'), Tmax=(882.341,'K')), NASAPolynomial(coeffs=[3.88048,0.0449905,-2.66474e-05,8.37761e-09,-1.14484e-12,-8423.72,5.48101], Tmin=(882.341,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.2933,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344692,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.51798436771642 [kcal/mol] +Sf298: 80.27987694789195 [cal/(mol-K)] +O 10.4336534 13.10400147 13.10400147 +C 10.8209638 10.91899581 10.91899581 +C 10.60135256 11.69108958 11.69108958 +C 12.1337929 11.17282522 11.17282522 +C 13.92836806 12.96094467 12.96094467 +C 13.03653329 12.0623864 12.0623864 +H 10.74821635 9.84573779 9.84573779 +H 9.99850141 11.1476292 11.1476292 +H 11.42090654 11.49583525 11.49583525 +H 9.67228951 11.35411827 11.35411827 +H 12.31870444 10.5562177 10.5562177 +H 13.89622967 13.96722558 13.96722558 +H 14.73684757 12.73635062 12.73635062 +H 11.29364938 13.47027678 13.47027678 +""", +) + + +entry( + index = 498, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.837212,0.0430763,-3.7422e-05,1.99796e-08,-4.97041e-12,-10815,1.96961], Tmin=(298.15,'K'), Tmax=(794.604,'K')), NASAPolynomial(coeffs=[0.758504,0.0350435,-2.22584e-05,7.25743e-09,-9.67757e-13,-11068.6,-5.36192], Tmin=(794.604,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.6936,'kJ/mol'), Cp0=(5.92441e-06,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.768834572334857 [kcal/mol] +Sf298: 16.973714582940158 [cal/(mol-K)] +45 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03095686 1.6641547 12.62463044 +Pt 2.84885182 1.63813036 12.56471683 +Pt 5.68833799 1.66723999 12.66984408 +Pt 1.38726193 4.12385868 12.62296933 +Pt 4.22042999 4.09957934 12.57524189 +Pt 7.0796376 4.10228885 12.64410197 +Pt 2.81585281 6.56365168 12.60884732 +Pt 5.65018688 6.57531221 12.57571865 +Pt 8.49301263 6.52437519 12.67182158 +Pt -0.03783485 0.05276955 14.9425117 +Pt 2.82132234 0.02880956 14.94106165 +Pt 5.6395768 0.04091168 14.97946154 +Pt 1.46518809 2.45351609 14.83729175 +Pt 4.23965423 2.48989698 14.93958821 +Pt 7.07482379 2.53067474 15.20007652 +Pt 2.78616663 4.95394963 14.94119968 +Pt 5.56910926 4.98234138 14.84305274 +Pt 8.43642887 4.89652268 15.20327252 +C 8.8506971 3.08314702 17.67774299 +C 6.70581175 4.30639374 17.6810962 +C 7.77642592 3.69405274 16.7902147 +H 9.26817708 3.86247351 18.32839278 +H 9.68760875 2.62115686 17.14249114 +H 8.40221836 2.31277384 18.31765452 +H 6.29167478 3.53104468 18.33819478 +H 5.86816697 4.76515911 17.14472213 +H 7.15779755 5.08221486 18.31207554 +""", +) + + +entry( + index = 499, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47274,0.063147,-7.1713e-05,4.70015e-08,-1.27947e-11,265.51,38.7226], Tmin=(298.15,'K'), Tmax=(861.32,'K')), NASAPolynomial(coeffs=[3.16008,0.0323422,-1.8063e-05,5.47376e-09,-7.40524e-13,-877.022,7.71366], Tmin=(861.32,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.815609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267124,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9580448318168138 [kcal/mol] +Sf298: 69.47488360828147 [cal/(mol-K)] +N 11.2076827 11.15445257 11.15445257 +C 10.71476337 10.64297511 10.64297511 +C 11.73594173 11.02330524 11.02330524 +C 13.01885243 11.28344889 11.28344889 +H 10.27019471 9.66753487 9.66753487 +H 11.16967446 10.58729942 10.58729942 +H 9.90062009 11.37342466 11.37342466 +H 11.89033678 11.19234684 11.19234684 +H 10.44856537 10.52608259 10.52608259 +H 13.74267219 11.55413213 11.55413213 +H 13.36062222 11.24872649 11.24872649 +""", +) + + +entry( + index = 500, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.185048,0.0152273,-1.08257e-05,3.9383e-09,-4.46877e-13,-6942.01,7.77862], Tmin=(298.15,'K'), Tmax=(884.344,'K')), NASAPolynomial(coeffs=[0.894029,0.0114223,-6.19669e-06,1.82431e-09,-2.38153e-13,-7174.93,2.46747], Tmin=(884.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-58.3955,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.735958294818603 [kcal/mol] +Sf298: 21.492197073941238 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0186246 1.61840175 12.58743761 +Pt 2.81401728 1.61334289 12.58890523 +Pt 5.64634872 1.61746776 12.59856054 +Pt 1.39453219 4.0713572 12.58878978 +Pt 4.24692898 4.07765114 12.64573937 +Pt 7.04004209 4.0785158 12.65186684 +Pt 2.81405508 6.52060937 12.59588637 +Pt 5.64431589 6.49969468 12.64624106 +Pt 8.47360658 6.51888784 12.60295041 +Pt -0.04703919 -0.02927052 14.92603297 +Pt 2.79147575 -0.03249046 14.94124817 +Pt 5.62154444 -0.03928504 14.9341198 +Pt 1.37368372 2.41218476 14.92436265 +Pt 4.2021487 2.40749762 14.92505323 +Pt 7.03976903 2.40937421 14.93771266 +Pt 2.78496026 4.86285113 14.92471951 +Pt 5.62496846 4.87412999 15.17640136 +Pt 8.45995885 4.86135442 14.94195729 +C 5.57970537 4.89764772 17.25791775 +H 6.57725199 4.642344 17.61514648 +H 4.84626479 4.16109348 17.58594782 +H 5.29427287 5.89993622 17.5772167 + + The two lowest frequencies, 30.3 and 87.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 501, + label = "COCON=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05768,0.0731819,-9.54156e-05,7.0185e-08,-2.11477e-11,-37408.3,39.9288], Tmin=(298.15,'K'), Tmax=(791.567,'K')), NASAPolynomial(coeffs=[4.96038,0.0326679,-1.8649e-05,5.53661e-09,-7.31605e-13,-38677.7,3.11979], Tmin=(791.567,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-311.779,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267198,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.108771861939 [kcal/mol] +Sf298: 80.79566491831068 [cal/(mol-K)] +O 11.66005517 11.63605154 11.63605154 +O 13.12136546 11.49023666 11.49023666 +O 14.92402402 10.22345381 10.22345381 +N 14.43533082 10.98138134 10.98138134 +C 12.50414364 12.33914 12.33914 +C 10.47252008 11.11782485 11.11782485 +H 11.96053302 13.09058778 13.09058778 +H 13.27888799 12.7945169 12.7945169 +H 9.86253344 10.70870991 10.70870991 +H 10.71612979 10.32903506 10.32903506 +H 9.92077074 11.91682252 11.91682252 +""", +) + + +entry( + index = 502, + label = "CC=CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0492,0.0718133,-8.09677e-05,5.18609e-08,-1.37935e-11,-976.444,42.7337], Tmin=(298.15,'K'), Tmax=(875.331,'K')), NASAPolynomial(coeffs=[3.49678,0.0373299,-2.18747e-05,6.85409e-09,-9.39123e-13,-2297.47,7.33361], Tmin=(875.331,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-9.79569,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292975,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.7692023051612746 [kcal/mol] +Sf298: 75.31625128365015 [cal/(mol-K)] +O 15.26124242 12.44275369 12.44275369 +N 13.97983966 12.41021474 12.41021474 +C 10.97616579 12.12180353 12.12180353 +C 11.99225981 11.03530079 11.03530079 +C 13.31073607 11.19247916 11.19247916 +H 10.49766227 12.40950656 12.40950656 +H 11.40916695 13.03010956 13.03010956 +H 10.18231557 11.78613088 11.78613088 +H 11.61946256 10.01704399 10.01704399 +H 13.95669143 10.33638553 10.33638553 +H 13.45006508 13.21704602 13.21704602 +H 15.08417427 12.16680898 12.16680898 +""", +) + + +entry( + index = 503, + label = "O=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81215,0.0727992,-9.34176e-05,6.3744e-08,-1.75209e-11,-99187.9,42.994], Tmin=(298.15,'K'), Tmax=(860.501,'K')), NASAPolynomial(coeffs=[5.23825,0.0307287,-2.00812e-05,6.92697e-09,-1.01393e-12,-100745,0.69081], Tmin=(860.501,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-826.109,'kJ/mol'), Cp0=(0.000344798,'J/(mol*K)'), CpInf=(0.00241302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -194.34495780605806 [kcal/mol] +Sf298: 78.19619206754412 [cal/(mol-K)] +O 12.03491963 10.52055292 10.52055292 +O 10.12687435 11.94840778 11.94840778 +O 14.16685795 11.02077031 11.02077031 +O 12.74792419 12.25323941 12.25323941 +C 10.66949722 10.73958394 10.73958394 +C 12.95243357 11.34938758 11.34938758 +H 10.71668778 10.64061022 10.64061022 +H 10.09841935 9.93803809 9.93803809 +H 10.54317646 12.6491627 12.6491627 +H 14.79983279 11.64320409 11.64320409 +""", +) + + +entry( + index = 504, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 505, + label = "COOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {3,S} {4,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35272,0.0743482,-0.000100873,7.31598e-08,-2.13112e-11,-69283,40.4513], Tmin=(298.15,'K'), Tmax=(820.738,'K')), NASAPolynomial(coeffs=[5.91712,0.0291666,-1.82915e-05,6.07568e-09,-8.75533e-13,-70804.5,-2.4384], Tmin=(820.738,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-577.008,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -134.6063615113746 [kcal/mol] +Sf298: 78.7542578471762 [cal/(mol-K)] +O 11.94084926 11.94363075 11.94363075 +O 13.14739007 12.10036497 12.10036497 +O 15.17769175 11.44198853 11.44198853 +O 13.92863749 10.20749724 10.20749724 +C 10.98432361 11.2133051 11.2133051 +C 14.06729975 11.1347871 11.1347871 +H 10.765269 11.72905819 11.72905819 +H 10.10061044 11.210823 11.210823 +H 11.3175233 10.18842075 10.18842075 +H 15.82900645 10.75376369 10.75376369 +""", +) + + +entry( + index = 506, + label = "C=C(O)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63798,0.0710377,-8.76578e-05,6.01634e-08,-1.68596e-11,-38641,40.5268], Tmin=(298.15,'K'), Tmax=(844.526,'K')), NASAPolynomial(coeffs=[4.50681,0.0324622,-1.91447e-05,6.08134e-09,-8.50598e-13,-40016.8,2.60884], Tmin=(844.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-322.592,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.99058318157734 [kcal/mol] +Sf298: 74.66996795260788 [cal/(mol-K)] +O 13.12516559 10.99087791 10.99087791 +O 12.28476136 12.9906304 12.9906304 +C 14.41868985 11.48109316 11.48109316 +C 12.02068029 11.66938175 11.66938175 +C 10.81248408 11.08853782 11.08853782 +H 14.66145474 12.42144959 12.42144959 +H 14.45554924 11.61302486 11.61302486 +H 15.11884109 10.70707816 10.70707816 +H 9.92541812 11.66633547 11.66633547 +H 10.71436141 10.03456837 10.03456837 +H 11.47298413 13.39823924 13.39823924 +""", +) + + +entry( + index = 507, + label = "OCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {5,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55516,0.0723241,-7.28465e-05,4.20259e-08,-1.02441e-11,-49209.9,45.3422], Tmin=(298.15,'K'), Tmax=(930.892,'K')), NASAPolynomial(coeffs=[2.35747,0.0426208,-2.49837e-05,7.74844e-09,-1.03859e-12,-50496.8,12.4878], Tmin=(930.892,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.305,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318784,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.22794806550831 [kcal/mol] +Sf298: 75.6323110238192 [cal/(mol-K)] +O 12.91717974 13.11880093 13.11880093 +O 10.31728167 12.21439485 12.21439485 +C 11.97596927 10.82472506 10.82472506 +C 12.85435197 11.9261803 11.9261803 +C 10.51212227 11.23171745 11.23171745 +H 12.01689019 9.96162147 9.96162147 +H 12.38832415 10.49482247 10.49482247 +H 13.86661521 11.55070674 11.55070674 +H 12.44047803 12.26773676 12.26773676 +H 10.10645976 11.58711228 11.58711228 +H 9.92019066 10.36568865 10.36568865 +H 13.41535411 12.90475316 12.90475316 +H 10.92773634 12.94235852 12.94235852 +""", +) + + +entry( + index = 508, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 509, + label = "C=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30665,0.069888,-6.85365e-05,3.93023e-08,-9.66052e-12,-18721.9,44.0946], Tmin=(298.15,'K'), Tmax=(917.316,'K')), NASAPolynomial(coeffs=[1.84774,0.0430506,-2.46505e-05,7.40672e-09,-9.67613e-13,-19850.9,14.9346], Tmin=(917.316,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-157.654,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318882,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.644403449890426 [kcal/mol] +Sf298: 74.85878655856152 [cal/(mol-K)] +O 13.23493063 10.98965987 10.98965987 +C 14.3545222 11.83346665 11.83346665 +C 15.53853881 10.94011146 10.94011146 +C 12.1089831 11.64452383 11.64452383 +C 10.95964679 11.00992621 11.00992621 +H 14.0881058 12.45351672 12.45351672 +H 14.57564012 12.4989851 12.4989851 +H 16.40602807 11.55237062 11.55237062 +H 15.31774389 10.28368144 10.28368144 +H 15.79182099 10.3232903 10.3232903 +H 12.21555563 12.71882672 12.71882672 +H 10.10632766 11.57259775 11.57259775 +H 10.85807048 9.94236954 9.94236954 +""", +) + + +entry( + index = 510, + label = "N=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.550462,0.0337092,-6.11417e-05,5.48078e-08,-1.88351e-11,-22289.2,24.0953], Tmin=(298.15,'K'), Tmax=(723.927,'K')), NASAPolynomial(coeffs=[4.60783,0.00520805,-2.0874e-06,4.25423e-10,-5.51135e-14,-23036.1,0.87592], Tmin=(723.927,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-184.929,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.519577217210475 [kcal/mol] +Sf298: 57.1046580133101 [cal/(mol-K)] +O 13.05387551 10.13609791 10.13609791 +N 10.69146329 10.48728662 10.48728662 +C 11.88374188 10.2443812 10.2443812 +H 9.978898 10.039771 10.039771 +""", +) + + +entry( + index = 511, + label = "CCC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {12,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {2,S} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.60222,0.0739326,-8.78538e-05,6.01302e-08,-1.71402e-11,-4341.02,42.2306], Tmin=(298.15,'K'), Tmax=(824.058,'K')), NASAPolynomial(coeffs=[3.90877,0.0374736,-2.14884e-05,6.43972e-09,-8.5161e-13,-5578.9,7.44796], Tmin=(824.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.3077,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00293025,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.556645285215408 [kcal/mol] +Sf298: 80.1560251549101 [cal/(mol-K)] +O 13.62865548 9.71722458 9.71722458 +N 14.27588811 11.76648582 11.76648582 +N 14.61923474 12.55069034 12.55069034 +C 11.85804179 11.14970591 11.14970591 +C 11.22103666 12.1208797 12.1208797 +C 13.27002447 10.7789961 10.7789961 +H 11.86796193 11.60809513 11.60809513 +H 11.28753438 10.22103128 10.22103128 +H 11.73779498 13.08121612 13.08121612 +H 10.17899908 12.30048678 12.30048678 +H 11.2471644 11.70405189 11.70405189 +H 15.3715311 13.14699247 13.14699247 +""", +) + + +entry( + index = 512, + label = "ON=C=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.06748,0.0644995,-0.0001008,8.17501e-08,-2.60227e-11,24677,33.2622], Tmin=(298.15,'K'), Tmax=(768.421,'K')), NASAPolynomial(coeffs=[6.84915,0.0180863,-1.02034e-05,3.15358e-09,-4.53138e-13,23306.6,-7.40702], Tmin=(768.421,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(205.085,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 52.03409000808513 [kcal/mol] +Sf298: 73.32495895028659 [cal/(mol-K)] +O 15.58121705 10.70661969 10.70661969 +N 14.42671724 9.92405906 9.92405906 +C 10.88121503 11.37672944 11.37672944 +C 12.11433602 10.91288318 10.91288318 +C 13.3217361 10.51947661 10.51947661 +H 10.6675599 12.41613385 12.41613385 +H 10.03509097 10.73053138 10.73053138 +H 15.28311103 11.62020951 11.62020951 +""", +) + + +entry( + index = 513, + label = "CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22652,0.0751452,-8.55812e-05,5.45816e-08,-1.44261e-11,-79771.5,44.7739], Tmin=(298.15,'K'), Tmax=(878.144,'K')), NASAPolynomial(coeffs=[3.72954,0.0389063,-2.36822e-05,7.59122e-09,-1.04889e-12,-81168.9,7.42397], Tmin=(878.144,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-665.004,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00292962,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -155.69465859190555 [kcal/mol] +Sf298: 78.97414452368287 [cal/(mol-K)] +O 12.28897735 10.58284013 10.58284013 +O 14.45504052 10.83826646 10.83826646 +O 13.43561717 11.01491299 11.01491299 +C 11.01045443 10.62045256 10.62045256 +C 10.48534032 12.04114299 12.04114299 +C 13.38132745 10.83142132 10.83142132 +H 11.14789054 10.1722557 10.1722557 +H 10.36361459 9.98650758 9.98650758 +H 9.48732182 12.03297375 12.03297375 +H 10.41457919 12.48781525 12.48781525 +H 11.13067486 12.66092667 12.66092667 +H 15.22682553 11.01003191 11.01003191 +""", +) + + +entry( + index = 514, + label = "O=C(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {2,S} {4,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.67828,0.0782007,-0.000111044,8.00051e-08,-2.27815e-11,-122929,42.1537], Tmin=(298.15,'K'), Tmax=(840.536,'K')), NASAPolynomial(coeffs=[7.15667,0.0266392,-1.90299e-05,7.02535e-09,-1.07547e-12,-124751,-8.23657], Tmin=(840.536,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1023.22,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00215461,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -241.21794553782553 [kcal/mol] +Sf298: 79.94983942638005 [cal/(mol-K)] +O 13.24720295 10.04799601 10.04799601 +O 15.42041295 10.10254106 10.10254106 +O 11.08054713 9.80653981 9.80653981 +O 14.48212509 11.15539181 11.15539181 +O 11.93062602 11.8983487 11.8983487 +C 14.40324184 10.5329935 10.5329935 +C 12.05920137 10.72396529 10.72396529 +H 16.23890516 10.37704425 10.37704425 +H 10.24001031 10.28436127 10.28436127 +""", +) + + +entry( + index = 515, + label = "O=CCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97239,0.0803694,-0.000103308,7.14039e-08,-2.00035e-11,-92432.7,43.8685], Tmin=(298.15,'K'), Tmax=(843.47,'K')), NASAPolynomial(coeffs=[5.60016,0.0349713,-2.25697e-05,7.58637e-09,-1.08739e-12,-94047.5,-0.683483], Tmin=(843.47,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-769.882,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00267106,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -180.49369048977394 [kcal/mol] +Sf298: 81.8547993064977 [cal/(mol-K)] +O 12.90147849 11.34615395 11.34615395 +O 15.00787627 11.84334088 11.84334088 +O 11.41692782 13.30068638 13.30068638 +O 13.79082118 11.15489625 11.15489625 +C 11.61132565 11.02470424 11.02470424 +C 10.93063936 12.20263734 12.20263734 +C 13.88548139 11.42999703 11.42999703 +H 11.00728789 10.70116987 10.70116987 +H 11.66893518 10.20073955 10.20073955 +H 9.90798553 11.96254082 11.96254082 +H 15.69901255 11.88271726 11.88271726 +""", +) + + +entry( + index = 516, + label = "COCOC=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {3,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66498,0.084708,-0.000107262,7.75291e-08,-2.31195e-11,-43604,43.2965], Tmin=(298.15,'K'), Tmax=(796.243,'K')), NASAPolynomial(coeffs=[5.27669,0.0397888,-2.26419e-05,6.67966e-09,-8.74714e-13,-45027.9,2.19545], Tmin=(796.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-363.525,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00318888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.9442391135779 [kcal/mol] +Sf298: 86.51388700579078 [cal/(mol-K)] +O 11.88014283 12.32823753 12.32823753 +O 13.96514366 11.58722592 11.58722592 +O 16.89376033 12.26972031 12.26972031 +C 12.6889053 11.7650986 11.7650986 +C 10.51626131 12.4422565 12.4422565 +C 14.89046748 10.97812503 10.97812503 +C 15.94058437 11.67185567 11.67185567 +H 12.29372089 10.78657456 10.78657456 +H 12.78732375 12.43516836 12.43516836 +H 10.0789685 11.45822732 11.45822732 +H 9.98465803 12.90075165 12.90075165 +H 10.41287892 13.07836126 13.07836126 +H 14.79183589 9.93043527 9.93043527 +""", +) + + +entry( + index = 517, + label = "ONC=N", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7543,0.0537905,-6.9085e-05,4.8019e-08,-1.34548e-11,-814.207,35.9188], Tmin=(298.15,'K'), Tmax=(849.17,'K')), NASAPolynomial(coeffs=[3.89351,0.0224721,-1.37561e-05,4.57586e-09,-6.63267e-13,-1943.09,4.93467], Tmin=(849.17,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.75676,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189589,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.4617288993043891 [kcal/mol] +Sf298: 66.743047668126 [cal/(mol-K)] +O 9.94818863 10.78735164 10.78735164 +N 10.70588155 11.9646675 11.9646675 +N 12.5669213 10.63192259 10.63192259 +C 12.06691051 11.81111659 11.81111659 +H 10.28289194 12.73874267 12.73874267 +H 12.60483229 12.76137592 12.76137592 +H 10.66075752 10.11952911 10.11952911 +H 13.58163784 10.64394312 10.64394312 +""", +) + + +entry( + index = 518, + label = "CCCNC", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.94013,0.0741525,-5.95074e-05,2.86363e-08,-6.20131e-12,-5750.61,47.9742], Tmin=(298.15,'K'), Tmax=(983.062,'K')), NASAPolynomial(coeffs=[-0.0541491,0.0542703,-2.91679e-05,8.05989e-09,-9.68163e-13,-6711.18,24.486], Tmin=(983.062,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-50.3048,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396387,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.746954519398765 [kcal/mol] +Sf298: 78.54514199479968 [cal/(mol-K)] +N 14.47786109 11.29744988 11.29744988 +C 12.01593441 11.03576373 11.03576373 +C 13.27147203 11.44301791 11.44301791 +C 10.73653312 11.21249699 11.21249699 +C 15.70963654 11.61292365 11.61292365 +H 12.11023479 9.98684001 9.98684001 +H 11.95922995 11.62697632 11.62697632 +H 13.19449332 12.49670482 12.49670482 +H 13.32944326 10.85955831 10.85955831 +H 9.85899432 10.88939228 10.88939228 +H 10.77349825 10.62589571 10.62589571 +H 10.58732829 12.25962044 12.25962044 +H 15.83916873 11.04391396 11.04391396 +H 16.56894317 11.41784435 11.41784435 +H 15.71634792 12.6759983 12.6759983 +H 14.52781879 10.34334549 10.34334549 +""", +) + + +entry( + index = 519, + label = "C=C=C=CC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20204,0.0781914,-9.3693e-05,6.22504e-08,-1.69582e-11,32532.3,42.3443], Tmin=(298.15,'K'), Tmax=(861.759,'K')), NASAPolynomial(coeffs=[4.58179,0.0374194,-2.27234e-05,7.34695e-09,-1.03033e-12,31018.5,1.27439], Tmin=(861.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(268.861,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293005,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 67.64503610500834 [kcal/mol] +Sf298: 75.63604399835685 [cal/(mol-K)] +C 11.97747949 11.23467109 11.23467109 +C 12.97935443 10.99329162 10.99329162 +C 10.6595872 11.34939785 11.34939785 +C 16.80975026 10.75951294 10.75951294 +C 14.28505756 10.88941677 10.88941677 +C 15.51575451 10.82481805 10.82481805 +H 12.33610009 11.32837939 11.32837939 +H 12.63014622 10.89633151 10.89633151 +H 9.95040888 11.5303315 11.5303315 +H 10.25966932 11.26546341 11.26546341 +H 17.54374111 10.59974913 10.59974913 +H 17.17820719 10.87080322 10.87080322 +""", +) + + +entry( + index = 520, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 521, + label = "CONC", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0394,0.0570446,-5.93005e-05,3.77968e-08,-1.04053e-11,-5669.81,38.6251], Tmin=(298.15,'K'), Tmax=(837.576,'K')), NASAPolynomial(coeffs=[1.77559,0.0340485,-1.81149e-05,5.0134e-09,-6.19564e-13,-6476.35,16.2492], Tmin=(837.576,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.3245,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267142,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.934744383853129 [kcal/mol] +Sf298: 71.51656731695672 [cal/(mol-K)] +O 13.17883089 10.52790929 10.52790929 +N 12.14464935 11.22521626 11.22521626 +C 10.90321143 11.14114756 11.14114756 +C 14.24941232 11.44215484 11.44215484 +H 10.98242447 11.78800258 11.78800258 +H 10.66506 10.12255257 10.12255257 +H 10.09594384 11.51300678 11.51300678 +H 14.97436734 10.88248629 10.88248629 +H 13.90505292 12.31495416 12.31495416 +H 14.71351076 11.77794418 11.77794418 +H 12.04910859 10.61860485 10.61860485 +""", +) + + +entry( + index = 522, + label = "O=NNC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {8,S} +2 O u0 p2 c0 {6,D} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.79133,0.0696489,-0.000104291,7.92554e-08,-2.36911e-11,-44857.4,37.8837], Tmin=(298.15,'K'), Tmax=(808.609,'K')), NASAPolynomial(coeffs=[7.001,0.0212113,-1.4442e-05,5.18279e-09,-7.91155e-13,-46441.1,-7.2789], Tmin=(808.609,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.537,'kJ/mol'), Cp0=(0.000344712,'J/(mol*K)'), CpInf=(0.00189554,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.1881389854337 [kcal/mol] +Sf298: 77.02075872255497 [cal/(mol-K)] +O 13.94711848 12.03957783 12.03957783 +O 12.94662698 9.98062324 9.98062324 +O 10.15500347 10.36985646 10.36985646 +N 11.70933184 11.96056921 11.96056921 +N 10.35161438 11.55695044 11.55695044 +C 12.87442284 11.1850921 11.1850921 +H 11.79128128 12.9665934 12.9665934 +H 14.73915469 11.47786044 11.47786044 +""", +) + + +entry( + index = 523, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 524, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.348566,0.0248507,-2.96071e-05,2.07867e-08,-6.12749e-12,-16804.6,6.19687], Tmin=(298.15,'K'), Tmax=(782.139,'K')), NASAPolynomial(coeffs=[2.49268,0.0138855,-8.57837e-06,2.86294e-09,-3.98542e-13,-17140,-3.62043], Tmin=(782.139,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.681,'kJ/mol'), Cp0=(8.31623,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.438266525049112 [kcal/mol] +Sf298: 28.704901078525765 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01743482 1.63214812 12.58056124 +Pt 2.84510974 1.62550119 12.58126377 +Pt 5.68247261 1.62016084 12.5981631 +Pt 1.42656117 4.07201512 12.57975254 +Pt 4.27755736 4.07864202 12.63530757 +Pt 7.06830538 4.09194355 12.66233837 +Pt 2.85135217 6.52698848 12.59340181 +Pt 5.68391575 6.51475044 12.63536411 +Pt 8.51667688 6.52837724 12.5980856 +Pt 0.04050907 -0.00796911 14.91580112 +Pt 2.90166871 -0.0095539 14.92892735 +Pt 5.71841706 -0.03204414 14.95182874 +Pt 1.47127643 2.41814718 14.94065123 +Pt 4.28854038 2.39220674 14.92889156 +Pt 7.14610633 2.38966468 14.93458683 +Pt 2.85765587 4.8715412 14.91447394 +Pt 5.74127731 4.85767528 15.06194943 +Pt 8.5810891 4.87428737 14.93017261 +O 6.67400636 4.53336859 17.96566832 +N 5.51347422 4.95571409 17.2011024 +H 5.30287915 5.92653068 17.44145712 +H 4.72549239 4.35576201 17.45448162 +H 6.42915798 4.64828106 18.90224 + + The two lowest frequencies, 23.2 and 75.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 525, + label = "O=C=CCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86806,0.07784,-9.5662e-05,6.58951e-08,-1.86346e-11,-36090.5,42.8412], Tmin=(298.15,'K'), Tmax=(835.17,'K')), NASAPolynomial(coeffs=[4.74338,0.0365921,-2.15719e-05,6.74763e-09,-9.27716e-13,-37528.8,2.84795], Tmin=(835.17,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-301.409,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0029304,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -68.57778920144332 [kcal/mol] +Sf298: 80.08006746911961 [cal/(mol-K)] +O 11.00747718 13.00137078 13.00137078 +O 14.16890678 12.62459349 12.62459349 +C 11.39415034 10.60729414 10.60729414 +C 10.83230683 11.93652828 11.93652828 +C 12.85537221 10.66890661 10.66890661 +C 13.51010585 11.7315115 11.7315115 +H 10.78110788 10.2468213 10.2468213 +H 11.27741329 9.86618472 9.86618472 +H 11.3712589 12.26147348 12.26147348 +H 9.77247 11.81874859 11.81874859 +H 13.44880757 9.76152027 9.76152027 +H 10.47177148 12.8068579 12.8068579 +""", +) + + +entry( + index = 526, + label = "CCN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49811,0.0518637,-6.06412e-05,4.17309e-08,-1.20432e-11,731.317,36.037], Tmin=(298.15,'K'), Tmax=(814.777,'K')), NASAPolynomial(coeffs=[2.56536,0.0270023,-1.48653e-05,4.27119e-09,-5.47799e-13,-93.6947,12.6466], Tmin=(814.777,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.2514,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215423,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.639407746582837 [kcal/mol] +Sf298: 69.37782684229843 [cal/(mol-K)] +O 13.94496026 9.93986733 9.93986733 +N 13.02889266 10.43405628 10.43405628 +C 12.07575606 11.24038105 11.24038105 +C 10.67554542 10.63639408 10.63639408 +H 12.09663403 12.23925146 12.23925146 +H 12.42948044 11.28260349 11.28260349 +H 10.38723728 10.55282452 10.55282452 +H 10.64144126 9.64312 9.64312 +H 9.9506717 11.27232841 11.27232841 +""", +) + + +entry( + index = 527, + label = "NN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54227,0.057213,-9.25698e-05,7.73213e-08,-2.52745e-11,12820.9,30.9378], Tmin=(298.15,'K'), Tmax=(750.955,'K')), NASAPolynomial(coeffs=[6.39042,0.0149608,-8.17638e-06,2.4034e-09,-3.34628e-13,11629.5,-5.06119], Tmin=(750.955,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(106.76,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.269386048939907 [kcal/mol] +Sf298: 70.98853496584289 [cal/(mol-K)] +O 15.512795 10.91342289 10.91342289 +N 10.82568216 10.82626452 10.82626452 +N 11.99226286 10.48218894 10.48218894 +C 13.05513573 10.97403991 10.97403991 +C 14.33672099 10.83362276 10.83362276 +H 10.75442435 11.45582369 11.45582369 +H 10.00530062 10.46346603 10.46346603 +""", +) + + +entry( + index = 528, + label = "C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.18002,0.0486184,-6.52061e-05,4.73643e-08,-1.38715e-11,13424.7,33.8827], Tmin=(298.15,'K'), Tmax=(816.237,'K')), NASAPolynomial(coeffs=[3.73469,0.0196336,-1.19415e-05,3.86077e-09,-5.47312e-13,12459.1,6.54858], Tmin=(816.237,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(111.003,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163736,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.706188514294602 [kcal/mol] +Sf298: 66.46499015926793 [cal/(mol-K)] +O 10.07533089 10.00558178 10.00558178 +N 10.24056992 11.18825723 11.18825723 +C 11.56129087 11.52514334 11.52514334 +C 12.6668955 10.85733187 10.85733187 +H 11.56880419 12.45120493 12.45120493 +H 12.59951289 9.97435154 9.97435154 +H 13.64909536 11.19481747 11.19481747 +""", +) + + +entry( + index = 529, + label = "NCN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.25004,0.0531265,-7.19335e-05,5.37964e-08,-1.6231e-11,5291.18,34.3455], Tmin=(298.15,'K'), Tmax=(797.806,'K')), NASAPolynomial(coeffs=[4.12707,0.0211512,-1.18111e-05,3.55341e-09,-4.85909e-13,4273.71,5.02053], Tmin=(797.806,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(43.4343,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189591,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.804534835568333 [kcal/mol] +Sf298: 68.7712713707185 [cal/(mol-K)] +O 10.3971938 10.07587778 10.07587778 +N 12.48265691 11.49991224 11.49991224 +N 10.0305799 11.17370076 11.17370076 +C 11.16390544 12.03542815 12.03542815 +H 10.7659413 12.30715203 12.30715203 +H 11.13113765 12.93885432 12.93885432 +H 12.8415249 11.24740136 11.24740136 +H 12.50536275 10.66195648 10.66195648 +""", +) + + +entry( + index = 530, + label = "CCC(=O)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90906,0.0778029,-9.47491e-05,6.46964e-08,-1.81721e-11,-50987.2,42.8232], Tmin=(298.15,'K'), Tmax=(838.657,'K')), NASAPolynomial(coeffs=[4.60766,0.0371805,-2.20899e-05,6.93552e-09,-9.53123e-13,-52415.7,3.23389], Tmin=(838.657,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.307,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.19642782511248 [kcal/mol] +Sf298: 79.61954045468492 [cal/(mol-K)] +O 13.52071998 11.94223726 11.94223726 +O 14.97826896 12.08461642 12.08461642 +O 13.79012301 10.75785276 10.75785276 +C 11.54446892 11.06482529 11.06482529 +C 10.77632471 12.37828404 12.37828404 +C 13.04821085 11.21275454 11.21275454 +H 11.25201944 10.58717837 10.58717837 +H 11.32322044 10.3622679 10.3622679 +H 11.02851383 12.83407713 12.83407713 +H 9.7033482 12.18134462 12.18134462 +H 10.99947302 13.0963367 13.0963367 +H 15.15995551 11.58366709 11.58366709 +""", +) + + +entry( + index = 531, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80568,0.0553713,-5.69871e-05,3.70483e-08,-1.05499e-11,1904.09,37.4322], Tmin=(298.15,'K'), Tmax=(810.151,'K')), NASAPolynomial(coeffs=[1.50497,0.0340864,-1.75749e-05,4.61375e-09,-5.40289e-13,1205.69,17.5437], Tmin=(810.151,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.8072,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267118,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.144400345668284 [kcal/mol] +Sf298: 70.9914692616165 [cal/(mol-K)] +N 12.86360765 10.86114097 10.86114097 +C 10.55433576 11.60009803 11.60009803 +C 14.25578836 11.02314573 11.02314573 +C 12.00692779 11.68436138 11.68436138 +H 10.36519907 10.73416437 10.73416437 +H 10.24112829 12.50758528 12.50758528 +H 9.94093256 11.53438806 11.53438806 +H 14.86835744 11.13269607 11.13269607 +H 14.59259647 10.11404431 10.11404431 +H 14.4351336 11.88474519 11.88474519 +H 12.2975463 12.50809617 12.50809617 +""", +) + + +entry( + index = 532, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.56324,0.0233296,-2.86247e-05,2.03471e-08,-6.09767e-12,1275.11,0.640705], Tmin=(298.15,'K'), Tmax=(765.149,'K')), NASAPolynomial(coeffs=[1.38688,0.0131347,-8.63811e-06,2.93263e-09,-4.07653e-13,976.693,-8.24546], Tmin=(765.149,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.6844,'kJ/mol'), Cp0=(1.96643e-09,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.8311273727244575 [kcal/mol] +Sf298: 6.519174079414782 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00902957 1.6792247 12.68846198 +Pt 2.85056003 1.64651482 12.56828927 +Pt 5.72204174 1.66883275 12.59923508 +Pt 1.47492551 4.10865904 12.57963281 +Pt 4.30558115 4.12219435 12.59907071 +Pt 7.1283439 4.11615766 12.61115381 +Pt 2.88483859 6.56999935 12.59865944 +Pt 5.70477023 6.52567744 12.68797098 +Pt 8.54207735 6.57963176 12.57957146 +Pt 0.13300547 0.07870694 14.9713821 +Pt 2.97436316 0.09162489 14.95602565 +Pt 5.79866828 0.07693786 14.93194997 +Pt 1.56497653 2.53292041 14.95647953 +Pt 4.29668823 2.48214775 14.84964429 +Pt 7.26924086 2.50894775 15.06335794 +Pt 2.96466356 4.98559506 14.93222739 +Pt 5.80610204 5.043627 15.0609354 +Pt 8.69365461 5.02080433 14.87089486 +N 6.39398454 3.6952965 16.45065596 +C 6.33254622 3.66295898 17.72334576 +H 5.83102776 4.45994359 18.27027985 +H 6.77024295 2.83255018 18.27529101 +""", +) + + +entry( + index = 533, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91471,0.0796296,-8.1019e-05,4.71948e-08,-1.16323e-11,-59963,47.1945], Tmin=(298.15,'K'), Tmax=(920.463,'K')), NASAPolynomial(coeffs=[2.60626,0.0469437,-2.77497e-05,8.61035e-09,-1.15192e-12,-61347.4,11.534], Tmin=(920.463,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788103 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 534, + label = "CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.91186,0.0596657,-7.20193e-05,5.01532e-08,-1.44433e-11,-22627.1,37.6165], Tmin=(298.15,'K'), Tmax=(822.367,'K')), NASAPolynomial(coeffs=[3.40787,0.0289237,-1.59405e-05,4.68762e-09,-6.20462e-13,-23666.4,8.36397], Tmin=(822.367,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.112,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241241,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.5039107854661 [kcal/mol] +Sf298: 71.58685415250537 [cal/(mol-K)] +O 13.24920944 11.00849152 11.00849152 +O 13.97015456 11.71475364 11.71475364 +C 11.98119887 10.58889678 10.58889678 +C 10.99717745 11.72741685 11.72741685 +H 12.14902389 10.00606769 10.00606769 +H 11.62952673 9.90887552 9.90887552 +H 10.83556286 12.29229149 12.29229149 +H 10.03505561 11.32592627 11.32592627 +H 11.35942328 12.40510227 12.40510227 +H 14.07194076 12.58967416 12.58967416 +""", +) + + +entry( + index = 535, + label = "OCONO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {4,S} {10,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44756,0.0711527,-9.47708e-05,6.76637e-08,-1.9368e-11,-36660.1,40.3204], Tmin=(298.15,'K'), Tmax=(835.639,'K')), NASAPolynomial(coeffs=[5.58626,0.0279063,-1.71352e-05,5.72116e-09,-8.34867e-13,-38169.8,-1.63965], Tmin=(835.639,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-305.935,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241267,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.02893623336658 [kcal/mol] +Sf298: 75.97792694905003 [cal/(mol-K)] +O 12.12876144 12.07090783 12.07090783 +O 13.97063026 10.63252336 10.63252336 +O 10.80828537 10.3708883 10.3708883 +N 11.07719411 11.82899737 11.82899737 +C 13.41239615 11.90361075 11.90361075 +H 14.07543005 12.6175051 12.6175051 +H 13.29738553 12.12448939 12.12448939 +H 10.28746674 12.15620427 12.15620427 +H 13.36744428 9.96453845 9.96453845 +H 10.91598201 10.16803844 10.16803844 +""", +) + + +entry( + index = 536, + label = "NNNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u0 p1 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21082,0.0612215,-7.50321e-05,5.15608e-08,-1.44334e-11,35122.2,38.3066], Tmin=(298.15,'K'), Tmax=(849.006,'K')), NASAPolynomial(coeffs=[3.92857,0.0275798,-1.55859e-05,4.87446e-09,-6.83885e-13,33910.1,5.03298], Tmin=(849.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(290.825,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241271,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 72.16878237014248 [kcal/mol] +Sf298: 70.25389917064732 [cal/(mol-K)] +N 12.98445523 10.89221322 10.89221322 +N 11.95788152 11.29919155 11.29919155 +N 14.08973023 10.25990119 10.25990119 +N 11.13860607 10.13842617 10.13842617 +H 13.34253032 11.78834924 11.78834924 +H 11.41582914 12.00369759 12.00369759 +H 14.24852154 10.68972584 10.68972584 +H 13.80554152 9.30074819 9.30074819 +H 10.4341508 10.01749997 10.01749997 +H 10.67451397 10.27803654 10.27803654 +""", +) + + +entry( + index = 537, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.63106,0.0351897,-3.53192e-05,1.88721e-08,-4.12168e-12,-4016.24,13.7611], Tmin=(298.15,'K'), Tmax=(1043.37,'K')), NASAPolynomial(coeffs=[2.62427,0.0188732,-1.18579e-05,3.87894e-09,-5.28604e-13,-4904.07,-6.94837], Tmin=(1043.37,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.8496,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.391039878636747 [kcal/mol] +Sf298: 26.91759785110217 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01233581 1.65522796 12.63013862 +Pt 2.87109529 1.65640205 12.63451323 +Pt 5.68860603 1.65378719 12.63537967 +Pt 1.43888312 4.09370387 12.59385735 +Pt 4.27782052 4.09746146 12.63525735 +Pt 7.09528857 4.09506862 12.63982602 +Pt 2.8567504 6.55187197 12.59384644 +Pt 5.68762344 6.53670482 12.63003572 +Pt 8.51268791 6.55302425 12.59384469 +Pt 0.04590949 0.0244079 14.94539342 +Pt 2.87827707 0.01951926 14.95156986 +Pt 5.70610788 -0.01382551 14.93138328 +Pt 1.45807168 2.48006306 14.95200064 +Pt 4.25305021 2.45343251 15.08535329 +Pt 7.1458529 2.45325292 15.08872592 +Pt 2.84277454 4.94604727 14.9309605 +Pt 5.69919952 4.95934686 15.08771886 +Pt 8.56508091 4.94314423 14.93062121 +C 5.79934697 3.34922544 17.65819215 +C 4.90179032 2.83164842 18.5165166 +C 5.68831651 3.2830591 16.21028019 +H 6.68466368 3.859356 18.03292353 +H 4.01231617 2.31964009 18.16693973 +H 5.04851035 2.91609159 19.58617243 + + The two lowest frequencies, 0.0 and 99.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 538, + label = "[O-]N=[NH+]O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.75885,0.0486193,-7.42342e-05,5.81759e-08,-1.79228e-11,-4253.74,32.6778], Tmin=(298.15,'K'), Tmax=(789.091,'K')), NASAPolynomial(coeffs=[5.01281,0.0142917,-8.97796e-06,3.04195e-09,-4.54615e-13,-5322.4,1.61276], Tmin=(789.091,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.6041,'kJ/mol'), Cp0=(0.000344739,'J/(mol*K)'), CpInf=(0.0013792,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.294775501146626 [kcal/mol] +Sf298: 68.21631525571517 [cal/(mol-K)] +O 12.74511791 11.09173562 11.09173562 +O 10.6535656 9.92954056 9.92954056 +N 11.55690398 11.77336158 11.77336158 +N 10.47492506 11.16062716 11.16062716 +H 11.5780509 12.76814126 12.76814126 +H 12.44442281 10.17838006 10.17838006 +""", +) + + +entry( + index = 539, + label = "C=CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.73172,0.0840537,-7.56235e-05,3.89637e-08,-8.62154e-12,3664.88,50.3479], Tmin=(298.15,'K'), Tmax=(995.7,'K')), NASAPolynomial(coeffs=[1.53686,0.0548554,-3.16392e-05,9.5157e-09,-1.22815e-12,2217.34,15.3122], Tmin=(995.7,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.5296,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396427,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.12413648577885 [kcal/mol] +Sf298: 78.9132894137148 [cal/(mol-K)] +C 11.74678374 10.82696131 10.82696131 +C 10.93951034 12.1167405 12.1167405 +C 13.21517622 10.92340489 10.92340489 +C 13.89619079 12.02371611 12.02371611 +C 15.32357393 12.04703406 12.04703406 +C 16.01134908 13.14280551 13.14280551 +H 11.62913932 10.43490397 10.43490397 +H 11.31410831 10.0511991 10.0511991 +H 9.88824302 11.93908469 11.93908469 +H 10.99322704 12.50383528 12.50383528 +H 11.30347976 12.89641027 12.89641027 +H 13.77092866 9.9929571 9.9929571 +H 15.85436545 11.10442395 11.10442395 +H 13.37651932 12.97103075 12.97103075 +H 17.07797283 13.11326964 13.11326964 +H 15.51873432 14.10095939 14.10095939 +""", +) + + +entry( + index = 540, + label = "C=C(O)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {3,D} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63082,0.0756819,-0.00010208,7.27428e-08,-2.07434e-11,-61013.8,40.7936], Tmin=(298.15,'K'), Tmax=(837.04,'K')), NASAPolynomial(coeffs=[6.08348,0.0292605,-1.88923e-05,6.48851e-09,-9.55407e-13,-62640.1,-4.34437], Tmin=(837.04,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-508.461,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -118.24307661146528 [kcal/mol] +Sf298: 76.96441467012252 [cal/(mol-K)] +O 12.91441428 11.85868518 11.85868518 +O 11.44158512 13.19520555 13.19520555 +O 14.10343202 11.1827755 11.1827755 +C 11.69929365 11.94335938 11.94335938 +C 10.88845897 10.90219344 10.90219344 +C 14.04258336 11.4549384 11.4549384 +H 11.18616935 9.92977339 9.92977339 +H 9.93577881 11.02625926 11.02625926 +H 14.87214008 11.43482058 11.43482058 +H 12.02492361 13.82708691 13.82708691 +""", +) + + +entry( + index = 541, + label = "CNO", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13943,0.0452157,-5.50926e-05,3.93025e-08,-1.15855e-11,-7179.65,33.028], Tmin=(298.15,'K'), Tmax=(808.767,'K')), NASAPolynomial(coeffs=[2.64721,0.0215429,-1.11889e-05,3.11406e-09,-3.99646e-13,-7953.93,10.951], Tmin=(808.767,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.3773,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189594,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.36732596486863 [kcal/mol] +Sf298: 63.97088305012037 [cal/(mol-K)] +O 13.00498909 10.96830908 10.96830908 +N 11.88837735 11.87032806 11.87032806 +C 10.67602257 11.04689228 11.04689228 +H 9.87453749 11.67373724 11.67373724 +H 10.41394696 10.74528767 10.74528767 +H 10.78143396 10.15144887 10.15144887 +H 12.11603615 12.14567143 12.14567143 +H 13.38367428 11.39394782 11.39394782 +""", +) + + +entry( + index = 542, + label = "CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.24012,0.0617794,-4.64769e-05,2.0858e-08,-4.25463e-12,-12325.9,43.8186], Tmin=(298.15,'K'), Tmax=(1021.66,'K')), NASAPolynomial(coeffs=[-0.44565,0.0469245,-2.46688e-05,6.62862e-09,-7.72972e-13,-13101.3,25.4308], Tmin=(1021.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.687,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.29091618761227 [kcal/mol] +Sf298: 71.9058907045243 [cal/(mol-K)] +C 11.61597086 11.5332064 11.5332064 +C 13.03729916 11.01049989 11.01049989 +C 10.72278001 11.58533342 11.58533342 +C 13.87602481 11.89737528 11.89737528 +H 11.67943454 12.53380207 12.53380207 +H 11.13977396 10.89478803 10.89478803 +H 12.97422786 9.99919392 9.99919392 +H 13.55457549 10.91099225 10.91099225 +H 9.71153651 11.91029151 11.91029151 +H 11.10935996 12.27884249 12.27884249 +H 10.64760066 10.59894685 10.59894685 +H 13.46343414 11.93860686 11.93860686 +H 13.92693808 12.92231114 12.92231114 +H 14.89886022 11.52197748 11.52197748 +""", +) + + +entry( + index = 543, + label = "C=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.29997,0.0669391,-0.000113317,9.92659e-08,-3.39256e-11,21735.6,29.2303], Tmin=(298.15,'K'), Tmax=(722.416,'K')), NASAPolynomial(coeffs=[7.87578,0.0161298,-7.81096e-06,1.8955e-09,-2.27164e-13,20410,-12.0532], Tmin=(722.416,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(181.307,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 46.70057724757441 [kcal/mol] +Sf298: 74.61841138131317 [cal/(mol-K)] +O 16.90960976 10.6647309 10.6647309 +C 10.58027078 10.29090028 10.29090028 +C 11.90018612 10.36478875 10.36478875 +C 13.16882263 10.43699883 10.43699883 +C 14.45371949 10.51987789 10.51987789 +C 15.72874975 10.59101685 10.59101685 +H 10.03807884 9.82177316 9.82177316 +H 9.9791248 10.69725171 10.69725171 +""", +) + + +entry( + index = 544, + label = "CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56772,0.0723951,-6.25154e-05,3.27146e-08,-7.64261e-12,-29021,46.4172], Tmin=(298.15,'K'), Tmax=(932.353,'K')), NASAPolynomial(coeffs=[0.492016,0.0506905,-2.76007e-05,7.75247e-09,-9.50143e-13,-29964.6,22.3607], Tmin=(932.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-243.473,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.96269530480748 [kcal/mol] +Sf298: 78.42695909051302 [cal/(mol-K)] +O 12.76482893 11.46999788 11.46999788 +C 11.80397098 11.47781555 11.47781555 +C 14.05319246 10.95331355 10.95331355 +C 10.43864352 11.77685594 11.77685594 +C 14.89611663 11.90408958 11.90408958 +H 11.79981921 10.49659488 10.49659488 +H 12.06462954 12.23285746 12.23285746 +H 14.54969305 10.7635923 10.7635923 +H 13.93470204 9.98730303 9.98730303 +H 10.163665 11.01801424 11.01801424 +H 9.68221455 11.79121557 11.79121557 +H 10.43979297 12.75034753 12.75034753 +H 15.88949921 11.47478866 11.47478866 +H 15.01283794 12.86488818 12.86488818 +H 14.45133089 12.08149251 12.08149251 +""", +) + + +entry( + index = 545, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.79637,0.0495996,-5.15563e-05,2.79702e-08,-6.12715e-12,4671.98,13.9878], Tmin=(298.15,'K'), Tmax=(1056.04,'K')), NASAPolynomial(coeffs=[2.91881,0.0241478,-1.5381e-05,5.11827e-09,-7.13835e-13,3254.61,-18.7708], Tmin=(1056.04,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.7035,'kJ/mol'), Cp0=(1.88175e-06,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.612605586982145 [kcal/mol] +Sf298: 10.106326728204662 [cal/(mol-K)] +43 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02549627 1.69527724 12.63699834 +Pt 2.85559039 1.69528442 12.63686702 +Pt 5.66204625 1.66768173 12.6290066 +Pt 1.4151863 4.10734111 12.5907637 +Pt 4.27312498 4.11127224 12.68211916 +Pt 7.05096803 4.11110571 12.68220497 +Pt 2.8400613 6.54648092 12.57270709 +Pt 5.66195802 6.55833671 12.5876243 +Pt 8.48406104 6.54634371 12.57275138 +Pt -0.012743 0.0522781 14.87872182 +Pt 2.84180692 0.05262257 14.87846365 +Pt 5.66167728 -0.07656941 14.85706159 +Pt 1.41425343 2.4670727 14.96479609 +Pt 4.27399609 2.41255848 15.1424051 +Pt 7.04875498 2.4127783 15.14412011 +Pt 2.80415445 4.88953026 14.94321446 +Pt 5.66223413 4.99308108 15.06882356 +Pt 8.51929845 4.88958528 14.94348651 +C 5.65863662 3.59418128 17.61264409 +C 5.66112445 4.91130444 16.939496 +C 5.66033493 2.40770926 16.66981497 +H 6.52987402 3.54797813 18.2930252 +H 4.78324211 3.54974662 18.28749606 +H 5.66271277 5.80393513 17.56892865 +H 5.66018307 1.46223373 17.2179674 +""", +) + + +entry( + index = 546, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 547, + label = "CC(N=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25907,0.0659081,-8.22455e-05,5.69338e-08,-1.61094e-11,-22300.9,39.0461], Tmin=(298.15,'K'), Tmax=(835.911,'K')), NASAPolynomial(coeffs=[4.2157,0.0301392,-1.80586e-05,5.74154e-09,-7.98775e-13,-23550.5,4.32449], Tmin=(835.911,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.534,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241259,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.66469929870898 [kcal/mol] +Sf298: 73.4034909727835 [cal/(mol-K)] +O 12.32822543 12.4996319 12.4996319 +O 13.70044474 10.35171754 10.35171754 +N 12.71134695 10.19710822 10.19710822 +C 11.84778438 11.43919723 11.43919723 +C 10.42879388 11.02915592 11.02915592 +H 11.88019916 11.67233231 11.67233231 +H 9.76792317 11.88684195 11.88684195 +H 10.07523693 10.20885316 10.20885316 +H 10.41409397 10.72062896 10.72062896 +H 13.18938698 12.2044733 12.2044733 +""", +) + + +entry( + index = 548, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.427084,0.0367616,-4.76603e-05,3.17574e-08,-8.53229e-12,-82281.9,9.49024], Tmin=(298.15,'K'), Tmax=(857.983,'K')), NASAPolynomial(coeffs=[3.78339,0.0171319,-1.33419e-05,5.09132e-09,-7.62269e-13,-83004.4,-10.1779], Tmin=(857.983,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-684.438,'kJ/mol'), Cp0=(8.31477,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -161.2394494459893 [kcal/mol] +Sf298: 32.11158485454826 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05730263 1.63688817 12.65658865 +Pt 2.88347312 1.67844025 12.57942502 +Pt 5.72284381 1.6750231 12.59105348 +Pt 1.44660302 4.11153829 12.56814798 +Pt 4.30480756 4.12591847 12.59401942 +Pt 7.10469561 4.14327779 12.65005261 +Pt 2.88983786 6.58186305 12.59797537 +Pt 5.71538461 6.5746832 12.61678858 +Pt 8.55432414 6.57401346 12.58053007 +Pt 0.13821144 0.13030033 14.9977099 +Pt 3.00374925 0.1190365 14.88898953 +Pt 5.78867716 0.10188816 14.92236962 +Pt 1.56386538 2.56892521 14.94092961 +Pt 4.37904402 2.53315949 14.9107381 +Pt 7.21560073 2.55068597 14.94322168 +Pt 2.92233177 4.97526475 14.86072395 +Pt 5.81979719 4.98668047 14.98301848 +Pt 8.65196831 5.00803173 14.93650145 +O 4.93412036 6.02821248 19.02376834 +O 5.58557056 5.14074236 17.1210929 +O 4.44618457 7.1437124 17.1465882 +C 4.98826976 6.11476487 17.67352294 +H 4.46042687 6.80936146 19.35165102 + + The two lowest frequencies, 25.3 and 75.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 549, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00548,0.0841365,-8.12177e-05,4.6931e-08,-1.17893e-11,-32923.1,48.991], Tmin=(298.15,'K'), Tmax=(894.893,'K')), NASAPolynomial(coeffs=[1.84693,0.0535072,-2.98769e-05,8.68336e-09,-1.10422e-12,-34149.5,16.6932], Tmin=(894.893,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.97,'kJ/mol'), Cp0=(0.000344708,'J/(mol*K)'), CpInf=(0.00396465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.216092274980376 [kcal/mol] +Sf298: 84.12150070480659 [cal/(mol-K)] +O 13.65829433 12.00822649 12.00822649 +C 14.26749993 10.98756337 10.98756337 +C 11.94639586 12.07657349 12.07657349 +C 15.63722749 10.6376864 10.6376864 +C 10.87898609 11.11501506 11.11501506 +C 13.33394039 11.72426216 11.72426216 +H 13.73907979 10.08610114 10.08610114 +H 14.36222681 11.60816413 11.60816413 +H 11.94071184 12.05150009 12.05150009 +H 11.72080104 13.09677278 13.09677278 +H 16.23434147 10.09922138 10.09922138 +H 15.53843774 10.01159899 10.01159899 +H 16.1796011 11.53727688 11.53727688 +H 10.87733698 11.13438124 11.13438124 +H 11.06576426 10.08837461 10.08837461 +H 9.8873282 11.40299413 11.40299413 +""", +) + + +entry( + index = 550, + label = "CN=N[NH+]=N[O-]", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 N u0 p0 c+1 {4,S} {5,D} {10,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 N u0 p1 c0 {1,S} {2,D} +6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92146,0.0732045,-0.000101741,7.66179e-08,-2.32167e-11,29281.9,38.8614], Tmin=(298.15,'K'), Tmax=(793.019,'K')), NASAPolynomial(coeffs=[5.97018,0.0283571,-1.6916e-05,5.31143e-09,-7.38377e-13,27871.6,-1.97409], Tmin=(793.019,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(242.849,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241278,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 61.41344342526386 [kcal/mol] +Sf298: 79.7764334400441 [cal/(mol-K)] +O 15.97969589 11.8844015 11.8844015 +N 14.06482629 10.87969921 10.87969921 +N 12.05623449 11.75776748 11.75776748 +N 12.72290601 10.70009236 10.70009236 +N 14.77466087 12.04289528 12.04289528 +C 10.66622154 11.52957942 11.52957942 +H 10.492851 12.082681 12.082681 +H 10.02559774 11.97056034 11.97056034 +H 10.43169875 10.47246461 10.47246461 +H 14.59871997 10.01341911 10.01341911 +""", +) + + +entry( + index = 551, + label = "ON=NO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98742,0.0515334,-7.9826e-05,6.20332e-08,-1.88043e-11,-8216.49,32.2629], Tmin=(298.15,'K'), Tmax=(802.934,'K')), NASAPolynomial(coeffs=[5.61267,0.013671,-9.09201e-06,3.30238e-09,-5.17658e-13,-9436.94,-2.73491], Tmin=(802.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.6644,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.13152388209053 [kcal/mol] +Sf298: 66.1004978315896 [cal/(mol-K)] +O 13.40997164 10.90040455 10.90040455 +O 10.97284451 10.35890226 10.35890226 +N 12.53024952 11.97803365 11.97803365 +N 11.31087285 11.76771183 11.76771183 +H 12.86438327 10.09092418 10.09092418 +H 10.0058657 10.39514758 10.39514758 +""", +) + + +entry( + index = 552, + label = "C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.66031,0.0705087,-6.73446e-05,3.67223e-08,-8.51054e-12,9429.2,45.4679], Tmin=(298.15,'K'), Tmax=(965.723,'K')), NASAPolynomial(coeffs=[1.83913,0.0435903,-2.55372e-05,7.86366e-09,-1.0404e-12,8173.77,14.338], Tmin=(965.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.0831,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318808,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.154795897914862 [kcal/mol] +Sf298: 74.0158154042363 [cal/(mol-K)] +C 13.05768613 10.68094817 10.68094817 +C 11.93295003 11.6126437 11.6126437 +C 14.2400462 11.41180783 11.41180783 +C 10.70313993 11.5741722 11.5741722 +C 15.46925478 11.41073009 11.41073009 +H 12.68639014 9.94800136 9.94800136 +H 13.39070016 10.12454334 10.12454334 +H 12.18187446 12.3706894 12.3706894 +H 14.04683843 11.97266021 11.97266021 +H 9.93778408 12.27515234 12.27515234 +H 10.42150014 10.83533704 10.83533704 +H 15.70530468 10.86504739 10.86504739 +H 16.28428911 11.94741924 11.94741924 +""", +) + + +entry( + index = 553, + label = "[O-]N=[NH+]N=O", + molecule = """ +1 O u0 p3 c-1 {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,D} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u0 p1 c0 {1,S} {3,D} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.99006,0.0572817,-0.00010093,8.77948e-08,-2.95087e-11,14544.9,30.2513], Tmin=(298.15,'K'), Tmax=(734.064,'K')), NASAPolynomial(coeffs=[7.49446,0.0110505,-6.46426e-06,2.00599e-09,-2.92901e-13,13299.2,-8.05896], Tmin=(734.064,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.555,'kJ/mol'), Cp0=(0.000345099,'J/(mol*K)'), CpInf=(0.00137848,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.918886461923876 [kcal/mol] +Sf298: 75.34595396557567 [cal/(mol-K)] +O 9.77710557 12.73287662 12.73287662 +O 12.65914164 12.92056956 12.92056956 +N 11.30546954 11.12496492 11.12496492 +N 12.61301343 11.72533815 11.72533815 +N 9.94198727 11.55264394 11.55264394 +H 11.35583389 10.11957746 10.11957746 +""", +) + + +entry( + index = 554, + label = "CC(=C=N)O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 N u0 p1 c0 {5,D} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.89605,0.0684503,-9.31912e-05,6.9764e-08,-2.10346e-11,-4220.98,37.3761], Tmin=(298.15,'K'), Tmax=(798.63,'K')), NASAPolynomial(coeffs=[5.4041,0.0268785,-1.51108e-05,4.58561e-09,-6.31498e-13,-5546.74,-0.801029], Tmin=(798.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.8115,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.443112840292956 [kcal/mol] +Sf298: 74.94001359340336 [cal/(mol-K)] +O 11.86324472 13.04926185 13.04926185 +N 14.28770084 10.62764033 10.62764033 +C 10.73989751 10.96333044 10.96333044 +C 11.99143949 11.72314236 11.72314236 +C 13.2026332 11.20074229 11.20074229 +H 10.96550971 9.93332236 9.93332236 +H 10.19651174 11.42346719 11.42346719 +H 10.07052933 10.95197852 10.95197852 +H 11.30918649 13.52861084 13.52861084 +H 14.87546319 10.58926007 10.58926007 +""", +) + + +entry( + index = 555, + label = "[O-]N=[NH+]CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {11,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46831,0.0656495,-7.51813e-05,4.94902e-08,-1.35946e-11,-1790.36,40.838], Tmin=(298.15,'K'), Tmax=(849.69,'K')), NASAPolynomial(coeffs=[3.19374,0.034285,-1.98081e-05,6.04128e-09,-8.09979e-13,-2922.41,9.78312], Tmin=(849.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.2069,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267134,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.9557492453100366 [kcal/mol] +Sf298: 74.94522352522529 [cal/(mol-K)] +O 13.95345903 10.06713582 10.06713582 +N 12.82755188 11.93039497 11.93039497 +N 13.90778837 11.23120023 11.23120023 +C 11.7459388 11.42107548 11.42107548 +C 10.65116105 10.70172823 10.70172823 +H 12.201977 10.74424984 10.74424984 +H 11.34016043 12.28115108 12.28115108 +H 9.86575092 10.36187973 10.36187973 +H 11.06032495 9.83373216 9.83373216 +H 10.2019368 11.36771718 11.36771718 +H 12.80979646 12.86828212 12.86828212 +""", +) + + +entry( + index = 556, + label = "C=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {5,D} {8,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {4,D} +6 C u0 p0 c0 {1,D} {3,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06506,0.0734517,-0.000101977,7.62617e-08,-2.28703e-11,6537.35,38.0605], Tmin=(298.15,'K'), Tmax=(802.036,'K')), NASAPolynomial(coeffs=[6.08743,0.0278044,-1.66036e-05,5.29613e-09,-7.49351e-13,5069.26,-4.07567], Tmin=(802.036,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.6267,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241316,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.146867499736057 [kcal/mol] +Sf298: 76.67999203526647 [cal/(mol-K)] +O 16.45059436 10.88832356 10.88832356 +C 12.94217196 11.16973788 11.16973788 +C 14.04370589 10.33573154 10.33573154 +C 10.3966016 10.623417 10.623417 +C 11.66735603 10.8854834 10.8854834 +C 15.31866055 10.6290349 10.6290349 +H 13.84747986 9.42179154 9.42179154 +H 13.21088877 12.08131995 12.08131995 +H 9.83770794 10.96675509 10.96675509 +H 9.845984 10.05074343 10.05074343 +""", +) + + +entry( + index = 557, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.00308746,0.0404065,-4.72559e-05,3.23055e-08,-9.41413e-12,-31808.8,-1.7095], Tmin=(298.15,'K'), Tmax=(773.167,'K')), NASAPolynomial(coeffs=[3.08214,0.024477,-1.63517e-05,5.65836e-09,-7.97945e-13,-32285,-15.772], Tmin=(773.167,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-263.656,'kJ/mol'), Cp0=(3.25539e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.35417258147933 [kcal/mol] +Sf298: 16.925798015109837 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0454365 1.60996723 12.56767716 +Pt 2.88708449 1.63130362 12.66633921 +Pt 5.66317551 1.63608779 12.6282423 +Pt 1.41930773 4.06607279 12.57688286 +Pt 4.27728107 4.07176027 12.62964155 +Pt 7.07876331 4.08882266 12.62917605 +Pt 2.85237044 6.54826489 12.57569999 +Pt 5.69461641 6.49481149 12.66494541 +Pt 8.51138875 6.52966809 12.60856367 +Pt 0.052287 -0.02976045 14.94767769 +Pt 2.87173913 -0.02875749 14.97571494 +Pt 5.68839124 -0.0098372 14.93816754 +Pt 1.46389246 2.42004499 14.94816007 +Pt 4.27157256 2.47716638 15.16772708 +Pt 7.19111998 2.3878786 14.84703276 +Pt 2.79649344 4.92529864 14.84097645 +Pt 5.65173975 4.85498347 15.17903426 +Pt 8.51461892 4.8858066 14.94085123 +O 6.08532127 2.98255275 17.38009183 +C 4.05833492 4.18285119 17.76782908 +C 5.02363818 3.60475095 16.74512133 +H 3.22075531 4.7111018 17.31207677 +H 3.65483459 3.36869031 18.38342946 +H 4.59447994 4.89028557 18.41447732 +H 6.02594465 3.09440005 18.34587314 +""", +) + + +entry( + index = 558, + label = "[O-]N=[NH+]OO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {3,S} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.72707,0.0666105,-0.000113243,9.48629e-08,-3.06948e-11,1451.3,32.3266], Tmin=(298.15,'K'), Tmax=(760.65,'K')), NASAPolynomial(coeffs=[8.40242,0.0133436,-8.20142e-06,2.80116e-09,-4.37497e-13,-89.7195,-13.7712], Tmin=(760.65,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(12.3329,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.0016364,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.096618697026541 [kcal/mol] +Sf298: 75.6835597537622 [cal/(mol-K)] +O 12.86242868 10.46617671 10.46617671 +O 13.60682471 10.2085082 10.2085082 +O 10.42879795 10.1072304 10.1072304 +N 11.9922184 11.44553794 11.44553794 +N 10.71600844 11.25720078 11.25720078 +H 12.36390652 12.38463492 12.38463492 +H 14.51509955 10.2244433 10.2244433 +""", +) + + +entry( + index = 559, + label = "C#CO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.695404,0.0434207,-8.05309e-05,7.31748e-08,-2.53235e-11,6075.23,24.0829], Tmin=(298.15,'K'), Tmax=(722.215,'K')), NASAPolynomial(coeffs=[6.19537,0.00525521,-1.26158e-06,7.05485e-13,6.7801e-15,5079.93,-6.91851], Tmin=(722.215,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(51.0372,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112029,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.343569108347074 [kcal/mol] +Sf298: 59.7757537121958 [cal/(mol-K)] +O 10.58197533 10.04425477 10.04425477 +C 11.8928561 10.07291315 10.07291315 +C 13.09683492 10.10893859 10.10893859 +H 10.17036248 9.98968742 9.98968742 +H 14.15688439 10.11837075 10.11837075 +""", +) + + +entry( + index = 560, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.42041,0.0251955,-3.53165e-05,2.53338e-08,-7.10946e-12,-5134.56,4.42535], Tmin=(298.15,'K'), Tmax=(864.393,'K')), NASAPolynomial(coeffs=[2.40275,0.00750063,-4.60489e-06,1.64328e-09,-2.56478e-13,-5795.38,-13.4614], Tmin=(864.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.2619,'kJ/mol'), Cp0=(1.40711e-09,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.347895375615446 [kcal/mol] +Sf298: 4.933705367350802 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04836745 1.65024168 12.69678762 +Pt 2.78804938 1.60969009 12.56272141 +Pt 5.67317378 1.63973739 12.60478373 +Pt 1.43461587 4.0779623 12.57891514 +Pt 4.25665454 4.09326313 12.60477487 +Pt 7.08181779 4.08870388 12.60990726 +Pt 2.83515747 6.54076049 12.60859556 +Pt 5.65184379 6.48881596 12.69679637 +Pt 8.49578577 6.55927084 12.5789071 +Pt 0.04949554 0.02858466 14.97983789 +Pt 2.89410713 0.04128054 14.96174917 +Pt 5.71847229 0.03296461 14.94687399 +Pt 1.48279734 2.48575949 14.96176464 +Pt 4.2075923 2.42927055 14.83184663 +Pt 7.17644657 2.47876633 15.07459515 +Pt 2.88780092 4.93588773 14.94687626 +Pt 5.73492851 4.97559888 15.07459709 +Pt 8.61953479 4.97649731 14.85751128 +N 6.35680238 3.67008797 16.58704475 +H 5.61400091 3.24124944 17.1332015 +H 7.05523317 4.07333033 17.20649509 +""", +) + + +entry( + index = 561, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.54252,0.0239864,-3.03859e-05,2.00294e-08,-5.23816e-12,-932.387,4.97023], Tmin=(298.15,'K'), Tmax=(915.022,'K')), NASAPolynomial(coeffs=[1.92983,0.00880704,-5.50235e-06,1.89963e-09,-2.84798e-13,-1567.84,-11.4735], Tmin=(915.022,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-8.4817,'kJ/mol'), Cp0=(3.65238e-10,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.1089216992681636 [kcal/mol] +Sf298: 4.267361708389228 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0307417 1.63538118 12.65748295 +Pt 2.80596707 1.62001845 12.56695485 +Pt 5.67730061 1.63650177 12.61808998 +Pt 1.42483209 4.07614331 12.58090032 +Pt 4.25593068 4.09843898 12.61809919 +Pt 7.06762594 4.08050276 12.62871536 +Pt 2.82980134 6.53767641 12.61504354 +Pt 5.6478 6.5115154 12.65747789 +Pt 8.48933146 6.55170693 12.58087502 +Pt 0.01582417 0.00915919 14.97465243 +Pt 2.8394636 0.00286836 14.94237323 +Pt 5.68463256 0.01363251 14.94864243 +Pt 1.42221753 2.45763204 14.94239913 +Pt 4.19072017 2.41951027 14.85344323 +Pt 7.09092922 2.48359621 15.11640223 +Pt 2.85413954 4.91625114 14.94865473 +Pt 5.69634303 4.89912619 15.11639947 +Pt 8.57560385 4.9511338 14.86506259 +C 6.3544777 3.66873903 16.61502236 +H 5.56322158 3.21191939 17.21273724 +H 7.13632207 4.12013194 17.23016504 +""", +) + + +entry( + index = 562, + label = "COCON", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32598,0.0671074,-7.49777e-05,5.03176e-08,-1.43527e-11,-21863.3,40.97], Tmin=(298.15,'K'), Tmax=(818.021,'K')), NASAPolynomial(coeffs=[2.7806,0.0372466,-2.02211e-05,5.69147e-09,-7.14004e-13,-22862.4,12.736], Tmin=(818.021,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.945,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293022,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.625884777131006 [kcal/mol] +Sf298: 77.71165442931351 [cal/(mol-K)] +O 12.0193731 11.47727291 11.47727291 +O 14.25375539 11.67515913 11.67515913 +N 15.46358374 11.43596223 11.43596223 +C 13.11008981 11.21600229 11.21600229 +C 10.78081594 11.09543887 11.09543887 +H 13.01501296 11.76422733 11.76422733 +H 13.20299362 10.1320445 10.1320445 +H 10.60530614 11.63901691 11.63901691 +H 10.75054449 10.01731138 10.01731138 +H 10.00102277 11.3496274 11.3496274 +H 15.34573111 11.89976349 11.89976349 +H 15.49081472 10.42991722 10.42991722 +""", +) + + +entry( + index = 563, + label = "N=C=C(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35725,0.0693506,-8.10772e-05,5.60569e-08,-1.62342e-11,11439.3,40.6507], Tmin=(298.15,'K'), Tmax=(814.098,'K')), NASAPolynomial(coeffs=[3.4683,0.0358141,-1.92858e-05,5.45622e-09,-6.95451e-13,10328,9.12518], Tmin=(814.098,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(93.9896,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.0029302,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.646591196493716 [kcal/mol] +Sf298: 77.60663874285996 [cal/(mol-K)] +N 14.26499125 11.8535443 11.8535443 +C 11.08149389 13.43449304 13.43449304 +C 10.84905171 10.8284431 10.8284431 +C 11.73014359 12.05814071 12.05814071 +C 13.03958536 11.94783537 11.94783537 +H 9.99561771 13.32712283 13.32712283 +H 11.36641372 14.04206779 14.04206779 +H 11.34680219 13.99006472 13.99006472 +H 11.43470521 9.90894618 9.90894618 +H 10.2282717 10.82482892 10.82482892 +H 10.17200114 10.81200696 10.81200696 +H 14.8002282 11.80742594 11.80742594 +""", +) + + +entry( + index = 564, + label = "OC#N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.322329,0.0340069,-6.4605e-05,6.0345e-08,-2.15058e-11,-7222.92,23.2516], Tmin=(298.15,'K'), Tmax=(701.445,'K')), NASAPolynomial(coeffs=[4.89326,0.00426623,-1.00903e-06,-9.52252e-11,3.45546e-14,-7954.65,-0.0612931], Tmin=(701.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.4784,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861777,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.45984765359739 [kcal/mol] +Sf298: 57.96818878573795 [cal/(mol-K)] +O 10.62214253 10.65062208 10.65062208 +N 13.02816575 10.13134047 10.13134047 +C 11.8887219 10.34419725 10.34419725 +H 10.14738501 9.98806986 9.98806986 +""", +) + + +entry( + index = 565, + label = "N#CC#N", + molecule = """ +1 N u0 p1 c0 {3,T} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0594158,0.039013,-7.65386e-05,7.3001e-08,-2.6569e-11,26652.1,20.7873], Tmin=(298.15,'K'), Tmax=(686.181,'K')), NASAPolynomial(coeffs=[5.83626,0.00464382,-1.40448e-06,1.10015e-12,2.84291e-14,25843,-5.43527], Tmin=(686.181,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(222.491,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000904922,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 55.28990191198846 [kcal/mol] +Sf298: 58.16124810876413 [cal/(mol-K)] +N 13.66565782 10.63725077 10.63725077 +N 10.04555645 9.95326032 9.95326032 +C 12.52476609 10.42669081 10.42669081 +C 11.18474831 10.17038825 10.17038825 +""", +) + + +entry( + index = 566, + label = "C=C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73939,0.0701176,-0.000103279,7.97372e-08,-2.43367e-11,3983.29,36.6314], Tmin=(298.15,'K'), Tmax=(795.097,'K')), NASAPolynomial(coeffs=[6.73025,0.0224774,-1.34031e-05,4.3786e-09,-6.41936e-13,2477.43,-6.8828], Tmin=(795.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(32.5988,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215407,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.95950217495245 [kcal/mol] +Sf298: 75.49294993668038 [cal/(mol-K)] +O 13.87153278 12.18150394 12.18150394 +O 15.0064991 12.16720185 12.16720185 +C 12.90536803 11.32386865 11.32386865 +C 10.40080141 12.07579873 12.07579873 +C 11.65170803 11.72193611 11.72193611 +H 13.23367406 10.32000357 10.32000357 +H 9.87032384 12.01755345 12.01755345 +H 9.844817 12.44826258 12.44826258 +H 15.7516759 12.15158301 12.15158301 +""", +) + + +entry( + index = 567, + label = "CCON=NC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3112,0.0805715,-8.79528e-05,5.64282e-08,-1.53442e-11,-15.8335,45.3252], Tmin=(298.15,'K'), Tmax=(850.239,'K')), NASAPolynomial(coeffs=[3.18885,0.0452876,-2.57057e-05,7.62138e-09,-9.93526e-13,-1291.22,10.3585], Tmin=(850.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.81148,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344723,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.189773471235437 [kcal/mol] +Sf298: 82.14400413716824 [cal/(mol-K)] +O 12.64221915 12.11048093 12.11048093 +N 14.5615682 11.02100257 11.02100257 +N 14.0328255 12.14455661 12.14455661 +C 12.01941943 10.79721118 10.79721118 +C 10.53010728 11.03885758 11.03885758 +C 16.01461344 11.10554702 11.10554702 +H 12.44699674 10.27690411 10.27690411 +H 12.2483307 10.21085867 10.21085867 +H 10.12718167 11.58553795 11.58553795 +H 10.31689068 11.60561542 11.60561542 +H 10.0134459 10.07783398 10.07783398 +H 16.49850236 10.60944039 10.60944039 +H 16.36799726 12.13484189 12.13484189 +H 16.26041103 10.54237214 10.54237214 +""", +) + + +entry( + index = 568, + label = "CCC=CN", + molecule = """ +1 N u0 p1 c0 {5,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.43963,0.0754275,-7.69906e-05,4.64713e-08,-1.19644e-11,81.0172,44.4558], Tmin=(298.15,'K'), Tmax=(888.666,'K')), NASAPolynomial(coeffs=[2.42343,0.0445358,-2.48474e-05,7.3538e-09,-9.59815e-13,-1138.77,12.1556], Tmin=(888.666,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.27399,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344708,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.0086097970011 [kcal/mol] +Sf298: 76.72210541811323 [cal/(mol-K)] +N 15.37509897 12.05622932 12.05622932 +C 11.71758591 10.88502775 10.88502775 +C 11.01228788 12.23893931 12.23893931 +C 13.21327694 10.92285625 10.92285625 +C 13.97281403 12.02386874 12.02386874 +H 11.26593958 10.31684553 10.31684553 +H 11.49238056 10.29737298 10.29737298 +H 9.93930278 12.09548768 12.09548768 +H 11.15097562 12.83856267 12.83856267 +H 11.38733679 12.81548044 12.81548044 +H 13.70356003 9.95079832 9.95079832 +H 13.53180863 13.01390389 13.01390389 +H 15.75686954 12.83346906 12.83346906 +H 15.80973815 11.18509795 11.18509795 +""", +) + + +entry( + index = 569, + label = "CC=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70491,0.0733416,-6.39538e-05,3.34479e-08,-7.73995e-12,-4213.98,46.1937], Tmin=(298.15,'K'), Tmax=(945.114,'K')), NASAPolynomial(coeffs=[0.6862,0.0505217,-2.77311e-05,7.89351e-09,-9.79411e-13,-5232.89,20.4898], Tmin=(945.114,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.317,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.686148434248662 [kcal/mol] +Sf298: 76.87575717344329 [cal/(mol-K)] +C 14.48996891 10.97612398 10.97612398 +C 15.60886818 11.91369644 11.91369644 +C 10.74795857 12.15827785 12.15827785 +C 13.12903021 11.3828878 11.3828878 +C 12.09430259 11.73326468 11.73326468 +H 14.71155794 9.96044513 9.96044513 +H 14.49237546 10.93600377 10.93600377 +H 16.58808744 11.56260566 11.56260566 +H 15.62680836 11.96351042 11.96351042 +H 15.46087176 12.9286897 12.9286897 +H 9.95866275 11.47932885 11.47932885 +H 10.72575474 12.18159476 12.18159476 +H 10.48269369 13.15533262 13.15533262 +H 13.00688448 11.40834727 11.40834727 +H 12.21489227 11.70934902 11.70934902 +""", +) + + +entry( + index = 570, + label = "COCOCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 O u0 p2 c0 {5,S} {17,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.38004,0.0943135,-9.61866e-05,5.80554e-08,-1.50607e-11,-62244.5,52.5495], Tmin=(298.15,'K'), Tmax=(876.127,'K')), NASAPolynomial(coeffs=[2.76549,0.0571294,-3.25322e-05,9.62515e-09,-1.243e-12,-63672,14.3283], Tmin=(876.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-519.812,'kJ/mol'), Cp0=(0.000344899,'J/(mol*K)'), CpInf=(0.00422201,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -120.02950813110499 [kcal/mol] +Sf298: 91.84062687248918 [cal/(mol-K)] +O 14.1247062 10.99428194 10.99428194 +O 11.88657845 11.08683214 11.08683214 +O 17.36375217 11.78778718 11.78778718 +C 15.38977952 10.75672475 10.75672475 +C 16.05937578 12.04699499 12.04699499 +C 13.06424418 11.22778881 11.22778881 +C 10.72890447 11.50293646 11.50293646 +H 16.01112458 10.29447522 10.29447522 +H 15.29013478 10.04490828 10.04490828 +H 16.09755319 12.7744238 12.7744238 +H 15.49362089 12.49125419 12.49125419 +H 13.09365154 10.48896758 10.48896758 +H 13.11258876 12.24508415 12.24508415 +H 10.57539142 10.89500011 10.89500011 +H 10.79603163 12.5591015 12.5591015 +H 9.88111404 11.36636183 11.36636183 +H 17.95567301 11.55460944 11.55460944 +""", +) + + +entry( + index = 571, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.5782,0.0191337,-3.73599e-05,3.50542e-08,-1.25553e-11,-21730.8,-2.25217], Tmin=(298.15,'K'), Tmax=(690.74,'K')), NASAPolynomial(coeffs=[3.41148,0.00272647,-1.73028e-06,6.66319e-10,-1.09267e-13,-22122.2,-14.8728], Tmin=(690.74,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.801,'kJ/mol'), Cp0=(0.00141902,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.682187691615134 [kcal/mol] +Sf298: 10.669972449130059 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06159901 1.68395909 12.58364293 +Pt 2.8883353 1.68248252 12.58282137 +Pt 5.72611489 1.68574601 12.5879999 +Pt 1.47430958 4.13221852 12.58064846 +Pt 4.31567275 4.14243434 12.61959498 +Pt 7.12288197 4.15031632 12.64782589 +Pt 2.89394789 6.590194 12.59012189 +Pt 5.72779562 6.56833366 12.6557028 +Pt 8.55582834 6.58910674 12.59623513 +Pt 0.13062172 0.14174338 14.92332612 +Pt 2.98559498 0.1454969 14.92694754 +Pt 5.80346228 0.12282117 14.92993756 +Pt 1.55773649 2.57628527 14.93401346 +Pt 4.37839829 2.55847494 14.9080493 +Pt 7.23277092 2.55614245 14.91776917 +Pt 2.95116597 5.02367617 14.91338331 +Pt 5.80082321 5.04103958 15.06296044 +Pt 8.66205425 5.02606142 14.92050705 +O 5.8670662 5.01659259 17.058589 +H 4.95669553 4.91419542 17.38453124 +""", +) + + +entry( + index = 572, + label = "CN=NC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87073,0.0704051,-9.55608e-05,7.13241e-08,-2.15518e-11,7617.19,38.2642], Tmin=(298.15,'K'), Tmax=(793.262,'K')), NASAPolynomial(coeffs=[5.3849,0.0287785,-1.68521e-05,5.17988e-09,-7.07239e-13,6307.34,0.34717], Tmin=(793.262,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(62.6835,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.23334849519235 [kcal/mol] +Sf298: 77.9655427366837 [cal/(mol-K)] +O 15.4644341 12.93132385 12.93132385 +N 12.17078483 12.20606069 12.20606069 +N 12.59284162 11.0645079 11.0645079 +C 10.72686507 12.21020397 12.21020397 +C 13.97656876 10.93884726 10.93884726 +C 14.81026474 11.9740665 11.9740665 +H 10.55696058 12.56394774 12.56394774 +H 10.26872186 12.93678516 12.93678516 +H 10.27705356 11.22355686 11.22355686 +H 14.34169821 9.96575922 9.96575922 +""", +) + + +entry( + index = 573, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.81332,0.0132607,-2.26812e-05,2.04777e-08,-7.44039e-12,-34909.3,-9.37505], Tmin=(298.15,'K'), Tmax=(656.695,'K')), NASAPolynomial(coeffs=[3.15382,0.00509562,-4.03103e-06,1.5445e-09,-2.32663e-13,-35085.4,-15.2784], Tmin=(656.695,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-288.759,'kJ/mol'), Cp0=(1.58858e-07,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.45246629142888 [kcal/mol] +Sf298: 8.080331782175447 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01169157 1.64132461 12.62500885 +Pt 2.84289529 1.64133247 12.62506503 +Pt 5.66251733 1.64181929 12.63494793 +Pt 1.41561399 4.08397561 12.59708538 +Pt 4.25314416 4.08275385 12.635068 +Pt 7.07186368 4.08273886 12.63508792 +Pt 2.83333066 6.5394965 12.597199 +Pt 5.66247886 6.52479962 12.62520778 +Pt 8.49168107 6.53948425 12.59721293 +Pt -0.00259161 -0.00179235 14.95057132 +Pt 2.83374351 -0.00179582 14.95056304 +Pt 5.66250835 -0.03318455 14.93928067 +Pt 1.41557409 2.45455991 14.95044975 +Pt 4.21671496 2.43433491 15.06354398 +Pt 7.10827936 2.43431277 15.06357765 +Pt 2.80273081 4.91988764 14.9393579 +Pt 5.6624861 4.93843372 15.06383344 +Pt 8.5222776 4.91987887 14.93938201 +O 5.66246989 3.2687338 17.54629435 +C 5.66249357 3.26908208 16.35381703 +""", +) + + +entry( + index = 574, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77555,0.0507228,-4.92393e-05,2.57251e-08,-5.54318e-12,-6044.22,14.9151], Tmin=(298.15,'K'), Tmax=(1046.94,'K')), NASAPolynomial(coeffs=[1.96862,0.0287749,-1.77915e-05,5.69853e-09,-7.60714e-13,-7246.9,-13.0603], Tmin=(1046.94,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-52.3438,'kJ/mol'), Cp0=(0.0345172,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.538905974424184 [kcal/mol] +Sf298: 13.017167048763042 [cal/(mol-K)] +44 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0184328 1.6424162 12.61834875 +Pt 2.83938589 1.64245128 12.59713946 +Pt 5.66575189 1.63813896 12.66610023 +Pt 1.41604159 4.09057031 12.60031286 +Pt 4.23498007 4.05461758 12.65650048 +Pt 7.07346316 4.06913954 12.63142654 +Pt 2.79072475 6.55046156 12.65827436 +Pt 5.63405407 6.51867867 12.55467071 +Pt 8.5071784 6.54309567 12.60491725 +Pt 0.01064412 -0.00876062 14.90765893 +Pt 2.77471671 -0.03725239 14.84258702 +Pt 5.66063726 0.04526166 15.14839396 +Pt 1.44455826 2.46491143 14.90970036 +Pt 4.27169448 2.43827996 15.10602356 +Pt 7.15523434 2.49739839 15.09944221 +Pt 2.83893636 4.91566613 14.96264692 +Pt 5.66435698 4.91175427 14.93747834 +Pt 8.52062357 4.92617165 14.92774335 +C 5.78163978 1.84468465 17.68370136 +C 7.12713335 2.36933503 17.18113598 +C 4.86504885 1.21668217 16.65758487 +H 5.20926605 2.65886214 18.15276823 +H 5.950677 1.10028455 18.47814219 +H 7.35776961 3.36619429 17.55958762 +H 7.94454792 1.6918489 17.43298585 +H 4.0125109 0.72610721 17.13790258 +""", +) + + +entry( + index = 575, + label = "C=C=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50924,0.0613702,-8.76515e-05,6.60647e-08,-1.98272e-11,25609.7,35.6674], Tmin=(298.15,'K'), Tmax=(803.097,'K')), NASAPolynomial(coeffs=[5.47168,0.0216214,-1.34133e-05,4.441e-09,-6.44936e-13,24327.7,-1.08627], Tmin=(803.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(212.373,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189609,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.5246972685583 [kcal/mol] +Sf298: 72.1597269716764 [cal/(mol-K)] +O 13.69516658 13.05905928 13.05905928 +N 14.02404555 11.91221763 11.91221763 +C 12.94018126 10.97839954 10.97839954 +C 10.45417954 11.76771334 11.76771334 +C 11.66687948 11.30211691 11.30211691 +H 13.32354163 10.0006093 10.0006093 +H 9.98120478 12.22676877 12.22676877 +H 9.8732895 11.70024637 11.70024637 +""", +) + + +entry( + index = 576, + label = "C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07102,0.0713771,-7.43828e-05,4.58004e-08,-1.20169e-11,12327.9,42.9968], Tmin=(298.15,'K'), Tmax=(874.588,'K')), NASAPolynomial(coeffs=[2.43181,0.0416348,-2.33702e-05,6.91399e-09,-9.00873e-13,11190.5,12.496], Tmin=(874.588,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.779,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.24970554379759 [kcal/mol] +Sf298: 75.81541536002327 [cal/(mol-K)] +C 11.80273337 11.34991044 11.34991044 +C 10.73889618 11.85981161 11.85981161 +C 13.14055458 11.11679766 11.11679766 +C 15.39811799 12.16218782 12.16218782 +C 14.27035835 11.64268194 11.64268194 +H 11.45924156 10.40573465 10.40573465 +H 11.92512466 12.05762489 12.05762489 +H 10.57537973 11.14750859 11.14750859 +H 11.04205178 12.81050595 12.81050595 +H 9.78527794 12.01101103 12.01101103 +H 13.14805903 10.45575992 10.45575992 +H 15.75612906 13.11648038 13.11648038 +H 16.02314997 11.65324627 11.65324627 +""", +) + + +entry( + index = 577, + label = "NC=C=N", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34809,0.0554249,-7.77072e-05,5.8823e-08,-1.77524e-11,21109.4,33.9732], Tmin=(298.15,'K'), Tmax=(802.102,'K')), NASAPolynomial(coeffs=[4.79713,0.019792,-1.10698e-05,3.43673e-09,-4.89327e-13,19963.1,1.07735], Tmin=(802.102,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(174.938,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189583,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.300317183981306 [kcal/mol] +Sf298: 67.8552019562499 [cal/(mol-K)] +N 10.31741558 11.73020933 11.73020933 +N 13.8653087 11.8208652 11.8208652 +C 11.4878769 10.91620656 10.91620656 +C 12.72737121 11.34548044 11.34548044 +H 11.32511376 9.87932009 9.87932009 +H 10.53925029 12.69680436 12.69680436 +H 9.66595083 11.3926267 11.3926267 +H 14.42888858 11.79047219 11.79047219 +""", +) + + +entry( + index = 578, + label = "CC=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47327,0.0721162,-9.14685e-05,6.45867e-08,-1.85807e-11,-14362.5,40.569], Tmin=(298.15,'K'), Tmax=(826.854,'K')), NASAPolynomial(coeffs=[4.83709,0.0319136,-1.85362e-05,5.78308e-09,-8.01245e-13,-15736.8,2.05646], Tmin=(826.854,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-120.55,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267143,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.60251183154572 [kcal/mol] +Sf298: 76.99202209392287 [cal/(mol-K)] +O 13.72939432 12.25019089 12.25019089 +O 15.05730911 12.49274751 12.49274751 +C 10.87375487 12.1852392 12.1852392 +C 11.85498261 11.06242956 11.06242956 +C 13.17185908 11.12174782 11.12174782 +H 11.37100795 13.14121246 13.14121246 +H 10.24927687 12.2570848 12.2570848 +H 10.1948376 12.01485278 12.01485278 +H 11.4683252 10.09026929 10.09026929 +H 13.85245169 10.28683498 10.28683498 +H 14.78783061 13.17985056 13.17985056 +""", +) + + +entry( + index = 579, + label = "CCC=CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4715,0.0772098,-7.81596e-05,4.66321e-08,-1.19547e-11,-21104.2,46.3891], Tmin=(298.15,'K'), Tmax=(884.391,'K')), NASAPolynomial(coeffs=[2.20475,0.0470126,-2.69403e-05,8.02058e-09,-1.03952e-12,-22285.1,15.0006], Tmin=(884.391,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-177.401,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.97233083143184 [kcal/mol] +Sf298: 81.15835458477503 [cal/(mol-K)] +O 16.57960453 11.63475605 11.63475605 +C 11.9658331 10.66451961 10.66451961 +C 10.82521399 11.68114367 11.68114367 +C 13.30686564 11.32210679 11.32210679 +C 14.32531544 11.11413238 11.11413238 +C 15.60499021 11.81085081 11.81085081 +H 11.79986755 10.13333246 10.13333246 +H 11.94416161 9.91612791 9.91612791 +H 10.92420543 12.19844471 12.19844471 +H 9.85740732 11.17689395 11.17689395 +H 10.82747722 12.43309732 12.43309732 +H 13.4482024 12.04802694 12.04802694 +H 14.24927256 10.40590802 10.40590802 +H 15.64491985 12.54053076 12.54053076 +""", +) + + +entry( + index = 580, + label = "CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.91931,0.074543,-6.54421e-05,3.389e-08,-7.6776e-12,-31644.7,47.3492], Tmin=(298.15,'K'), Tmax=(967.597,'K')), NASAPolynomial(coeffs=[0.912663,0.050435,-2.80708e-05,8.14264e-09,-1.0255e-12,-32773.3,19.4051], Tmin=(967.597,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-265.558,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370524,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.24184162468772 [kcal/mol] +Sf298: 77.33263242450306 [cal/(mol-K)] +O 14.74657818 11.78586489 11.78586489 +C 12.5527772 12.34597658 12.34597658 +C 11.90868496 10.95307738 10.95307738 +C 14.07730245 12.35053399 12.35053399 +C 10.37947278 10.99952544 10.99952544 +H 12.28503476 10.35628415 10.35628415 +H 12.2156776 10.43225717 10.43225717 +H 12.27264723 12.86908884 12.86908884 +H 12.1540653 12.93761773 12.93761773 +H 14.44377558 13.37773034 13.37773034 +H 14.39258906 11.83477272 11.83477272 +H 9.94971707 9.99608862 9.99608862 +H 9.96638241 11.56770527 11.56770527 +H 10.0447265 11.47825965 11.47825965 +H 14.53734601 10.8447918 10.8447918 +""", +) + + +entry( + index = 581, + label = "NN=NO", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.38537,0.0548118,-8.02731e-05,6.04714e-08,-1.79071e-11,8481.08,33.6491], Tmin=(298.15,'K'), Tmax=(818.248,'K')), NASAPolynomial(coeffs=[5.38277,0.0168363,-1.06554e-05,3.74898e-09,-5.76195e-13,7209.86,-2.26922], Tmin=(818.248,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(69.9024,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163737,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.090481869103282 [kcal/mol] +Sf298: 66.22805328040661 [cal/(mol-K)] +O 13.5103438 11.37267243 11.37267243 +N 11.03070973 11.22752337 11.22752337 +N 11.73460184 10.08607944 10.08607944 +N 12.97171622 10.07204768 10.07204768 +H 10.0671941 11.01337887 11.01337887 +H 11.47705919 11.90812423 11.90812423 +H 14.45384522 11.16441338 11.16441338 +""", +) + + +entry( + index = 582, + label = "CC(=O)CN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56829,0.0701354,-8.12182e-05,5.48693e-08,-1.54782e-11,-25019.2,41.7959], Tmin=(298.15,'K'), Tmax=(832.636,'K')), NASAPolynomial(coeffs=[3.50492,0.0361616,-2.00252e-05,5.88266e-09,-7.72514e-13,-26197.3,8.96598], Tmin=(832.636,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-209.308,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00292956,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.86610434307129 [kcal/mol] +Sf298: 77.92744443222871 [cal/(mol-K)] +O 12.35069732 12.35969735 12.35969735 +N 10.00230293 11.47992411 11.47992411 +C 11.33734834 11.10194556 11.10194556 +C 13.8992819 11.14428693 11.14428693 +C 12.51760792 11.61644105 11.61644105 +H 11.49690956 11.44987641 11.44987641 +H 11.41081528 10.00826606 10.00826606 +H 13.97298141 10.99626263 10.99626263 +H 14.09758079 10.17738352 10.17738352 +H 14.65500212 11.85254338 11.85254338 +H 9.95604788 12.49012154 12.49012154 +H 9.83067566 11.1101778 11.1101778 +""", +) + + +entry( + index = 583, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.84072,0.0322267,-4.07164e-05,2.69401e-08,-7.16444e-12,-3445.52,5.7639], Tmin=(298.15,'K'), Tmax=(881.921,'K')), NASAPolynomial(coeffs=[2.18705,0.013957,-9.64001e-06,3.44663e-09,-5.04127e-13,-4155.89,-13.1613], Tmin=(881.921,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-29.4124,'kJ/mol'), Cp0=(5.55056e-10,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.708333494111443 [kcal/mol] +Sf298: 6.550527010807359 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04647028 1.61792979 12.62120296 +Pt 2.82792216 1.62592879 12.67036108 +Pt 5.63580644 1.62431355 12.63632108 +Pt 1.38615078 4.05767418 12.58702674 +Pt 4.23088541 4.05827301 12.63634741 +Pt 7.04439244 4.06115356 12.62740147 +Pt 2.80741733 6.51791428 12.57895193 +Pt 5.62980338 6.49730826 12.62203558 +Pt 8.45916772 6.51772211 12.58675446 +Pt -0.07493849 -0.05282048 14.94364285 +Pt 2.73827609 -0.08104511 14.95383736 +Pt 5.6006799 -0.07786114 14.89469921 +Pt 1.3078333 2.39547562 14.95387006 +Pt 4.04543504 2.32507099 15.07948447 +Pt 7.07222626 2.3845851 15.07392195 +Pt 2.74343528 4.87134099 14.89657941 +Pt 5.60869663 4.91778665 15.07645862 +Pt 8.46685802 4.87646469 14.93030752 +C 4.78699089 2.74768135 17.13344129 +C 5.63712201 3.24340577 16.12334365 +H 4.1233316 3.42606669 17.66248507 +H 5.04469371 1.82882961 17.652674 +""", +) + + +entry( + index = 584, + label = "COCON=NC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {4,D} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58805,0.090219,-0.000102754,6.81524e-08,-1.90122e-11,-17304.2,47.5212], Tmin=(298.15,'K'), Tmax=(834.907,'K')), NASAPolynomial(coeffs=[4.12302,0.0484855,-2.77766e-05,8.28487e-09,-1.08611e-12,-18758.8,7.06689], Tmin=(834.907,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.536,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00370612,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.695470089193115 [kcal/mol] +Sf298: 87.97188844320816 [cal/(mol-K)] +O 11.4311814 11.52930646 11.52930646 +O 13.02812832 11.75759115 11.75759115 +N 15.07729288 12.41654714 12.41654714 +N 14.25696945 11.60548619 11.60548619 +C 12.0143561 10.9407934 10.9407934 +C 10.64828074 12.69561146 12.69561146 +C 16.37818958 12.29445826 12.29445826 +H 11.28556556 10.79525002 10.79525002 +H 12.44810382 9.99749292 9.99749292 +H 9.86901738 12.46512957 12.46512957 +H 10.18420322 12.99748126 12.99748126 +H 11.27311152 13.50861757 13.50861757 +H 16.38443342 11.53406572 11.53406572 +H 17.12093621 12.05699526 12.05699526 +H 16.62892572 13.27297211 13.27297211 +""", +) + + +entry( + index = 585, + label = "CC(N=C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38055,0.0709361,-6.54171e-05,3.61556e-08,-8.75556e-12,954.303,44.1063], Tmin=(298.15,'K'), Tmax=(917.08,'K')), NASAPolynomial(coeffs=[1.14561,0.0468349,-2.59998e-05,7.5038e-09,-9.45615e-13,-59.3684,17.9237], Tmin=(917.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.89694,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.548148784553362 [kcal/mol] +Sf298: 74.88971041440251 [cal/(mol-K)] +N 13.06484366 11.69211765 11.69211765 +C 12.03779099 11.84142798 11.84142798 +C 10.99267962 10.734398 10.734398 +C 11.40390582 13.23161717 13.23161717 +C 14.26824424 11.52169388 11.52169388 +H 12.4864111 11.75429468 11.75429468 +H 10.20138857 10.84030576 10.84030576 +H 10.54733563 10.79316499 10.79316499 +H 11.44545303 9.74735506 9.74735506 +H 10.61851759 13.36289865 13.36289865 +H 10.96443473 13.3520193 13.3520193 +H 12.14793508 14.0184593 14.0184593 +H 14.58219366 11.47942443 11.47942443 +H 15.04441026 11.41425323 11.41425323 +""", +) + + +entry( + index = 586, + label = "CCCC(C)=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.02803,0.0846669,-8.2229e-05,4.7706e-08,-1.20094e-11,-33017.6,48.8633], Tmin=(298.15,'K'), Tmax=(894.277,'K')), NASAPolynomial(coeffs=[1.93857,0.0535042,-2.99554e-05,8.73462e-09,-1.11404e-12,-34263.5,16.0323], Tmin=(894.277,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-276.761,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00396419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.38537497504189 [kcal/mol] +Sf298: 83.84989844913102 [cal/(mol-K)] +O 13.77021361 12.15189035 12.15189035 +C 11.89832263 10.68487807 10.68487807 +C 13.3071121 11.04159732 11.04159732 +C 10.92899379 11.87251398 11.87251398 +C 15.53726041 12.2655722 12.2655722 +C 14.15261128 11.85518982 11.85518982 +H 11.95962455 10.27528578 10.27528578 +H 11.50568852 9.8906674 9.8906674 +H 13.27255611 11.58984278 11.58984278 +H 13.88643654 10.13485477 10.13485477 +H 11.25850362 12.66482722 12.66482722 +H 9.92870929 11.56269569 11.56269569 +H 10.8440703 12.29286957 12.29286957 +H 15.61056562 13.35523548 13.35523548 +H 16.28524388 11.87752616 11.87752616 +H 15.75881551 11.91257745 11.91257745 +""", +) + + +entry( + index = 587, + label = "CCC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {6,T} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,T} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0643,0.0708269,-9.04906e-05,6.58799e-08,-1.97169e-11,-12249.4,39.4962], Tmin=(298.15,'K'), Tmax=(795.908,'K')), NASAPolynomial(coeffs=[4.56754,0.0324721,-1.82065e-05,5.33414e-09,-6.99294e-13,-13464.3,4.41899], Tmin=(795.908,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-102.665,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00267126,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.253827495343423 [kcal/mol] +Sf298: 78.83106518196473 [cal/(mol-K)] +O 12.65263066 13.36121642 13.36121642 +N 14.25871054 10.34582223 10.34582223 +C 11.59692242 11.93298383 11.93298383 +C 10.5750395 10.89184813 10.89184813 +C 12.59092785 12.29264946 12.29264946 +C 13.53080849 11.20678913 11.20678913 +H 12.14756366 11.52500501 11.52500501 +H 11.10189972 12.8556412 12.8556412 +H 9.99097133 11.2913787 11.2913787 +H 9.89087282 10.6341381 10.6341381 +H 11.06715353 9.9760559 9.9760559 +""", +) + + +entry( + index = 588, + label = "C=CCCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.86702,0.0850426,-7.69021e-05,3.95151e-08,-8.67469e-12,7547.33,51.6408], Tmin=(298.15,'K'), Tmax=(1005.35,'K')), NASAPolynomial(coeffs=[1.71489,0.0548803,-3.19053e-05,9.68084e-09,-1.25679e-12,6022.63,15.021], Tmin=(1005.35,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(59.7085,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396407,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.826197160156344 [kcal/mol] +Sf298: 80.43304286859782 [cal/(mol-K)] +C 13.86604785 11.06616497 11.06616497 +C 13.06867869 12.34740187 12.34740187 +C 15.344229 11.31878332 11.31878332 +C 11.57432117 12.19313892 12.19313892 +C 16.24678871 10.75598583 10.75598583 +C 10.87098435 11.06608031 11.06608031 +H 13.65095087 10.315639 10.315639 +H 13.5338365 10.6515093 10.6515093 +H 13.30189561 13.10207605 13.10207605 +H 13.42450053 12.78344384 12.78344384 +H 15.68027434 12.02425666 12.02425666 +H 11.03637129 13.11882922 13.11882922 +H 15.95902391 10.04823259 10.04823259 +H 17.30378589 10.97669373 10.97669373 +H 9.79180641 11.07356246 11.07356246 +H 11.33344857 10.10557711 10.10557711 +""", +) + + +entry( + index = 589, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.7296,0.0545645,-6.07172e-05,4.0699e-08,-1.15935e-11,-44577.9,37.1877], Tmin=(298.15,'K'), Tmax=(819.884,'K')), NASAPolynomial(coeffs=[2.25086,0.0302647,-1.62575e-05,4.54561e-09,-5.68924e-13,-45394.6,14.1493], Tmin=(819.884,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.609,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241275,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.30318227910766 [kcal/mol] +Sf298: 70.62005539874657 [cal/(mol-K)] +O 12.27045391 11.90242282 11.90242282 +O 10.02550505 11.41999836 11.41999836 +C 11.22494624 11.01870797 11.01870797 +C 13.53175788 11.54208796 11.54208796 +H 11.1550115 11.01861691 11.01861691 +H 11.42198573 10.00064594 10.00064594 +H 14.25100438 12.28195353 12.28195353 +H 13.84794651 10.5459275 10.5459275 +H 13.50276046 11.55231186 11.55231186 +H 9.80970117 12.30652786 12.30652786 +""", +) + + +entry( + index = 590, + label = "COC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31093,0.0744903,-6.97966e-05,4.04565e-08,-1.03843e-11,-29466.5,45.2391], Tmin=(298.15,'K'), Tmax=(873.176,'K')), NASAPolynomial(coeffs=[1.20849,0.0492078,-2.63682e-05,7.30161e-09,-8.92427e-13,-30430.5,19.3592], Tmin=(873.176,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-246.867,'kJ/mol'), Cp0=(0.000344903,'J/(mol*K)'), CpInf=(0.00370563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.61089927301497 [kcal/mol] +Sf298: 79.71623803141502 [cal/(mol-K)] +O 13.05180944 12.03931448 12.03931448 +C 12.04841755 11.85316883 11.85316883 +C 11.21200331 10.59284543 10.59284543 +C 11.19309818 13.11479335 13.11479335 +C 14.17650889 11.17357785 11.17357785 +H 12.55671362 11.7674251 11.7674251 +H 10.7096452 10.65691051 10.65691051 +H 11.82038474 9.68671312 9.68671312 +H 10.44990233 10.49170523 10.49170523 +H 10.40693453 13.0491987 13.0491987 +H 10.72404711 13.24206386 13.24206386 +H 11.80390387 13.99502136 13.99502136 +H 13.91841728 10.1222006 10.1222006 +H 14.88747749 11.49343959 11.49343959 +H 14.64996368 11.25741986 11.25741986 +""", +) + + +entry( + index = 591, + label = "C=COC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76795,0.0636464,-7.26264e-05,4.54931e-08,-1.17051e-11,-9397.27,41.313], Tmin=(298.15,'K'), Tmax=(901.858,'K')), NASAPolynomial(coeffs=[3.34831,0.0320809,-2.01211e-05,6.67706e-09,-9.44105e-13,-10680.7,7.71689], Tmin=(901.858,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-79.7854,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.395550125489642 [kcal/mol] +Sf298: 71.47333725071424 [cal/(mol-K)] +O 12.25407213 12.28671281 12.28671281 +N 10.58424476 11.01459222 11.01459222 +C 13.06457227 11.17100526 11.17100526 +C 11.03064626 12.12736955 12.12736955 +C 14.29336034 11.32929964 11.32929964 +H 12.61604123 10.22675475 10.22675475 +H 14.92079254 10.4620285 10.4620285 +H 14.69428404 12.30311242 12.30311242 +H 10.54504698 13.10276822 13.10276822 +H 9.65503671 11.12881179 11.12881179 +""", +) + + +entry( + index = 592, + label = "1Ou0p2c0{3,D}2Cu0p0c0{3,D}{4,S}{5,S}{6,vdW}3Cu0p0c0{1,D}{2,D}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,vdW} {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0173399,0.0310958,-4.12157e-05,3.04283e-08,-9.23343e-12,-23569,6.97748], Tmin=(298.15,'K'), Tmax=(772.225,'K')), NASAPolynomial(coeffs=[3.13379,0.0149538,-9.86205e-06,3.36157e-09,-4.7118e-13,-24050.4,-7.25216], Tmin=(772.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.021,'kJ/mol'), Cp0=(8.3145,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.69437981037394 [kcal/mol] +Sf298: 29.337061942261354 [cal/(mol-K)] +41 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0198148 1.63336453 12.64751011 +Pt 2.84113303 1.62019399 12.57389446 +Pt 5.68967895 1.63267489 12.64698198 +Pt 1.42374634 4.08432458 12.59097365 +Pt 4.25438591 4.07938603 12.593887 +Pt 7.08567204 4.05916577 12.64539734 +Pt 2.83968241 6.52835049 12.6038856 +Pt 5.6681409 6.53328619 12.58674611 +Pt 8.49842246 6.52950245 12.58665495 +Pt 0.02044961 -0.04729764 14.94749457 +Pt 2.84475382 -0.0327625 14.93863546 +Pt 5.66687976 -0.05349666 14.93667962 +Pt 1.45752115 2.42310964 14.88218131 +Pt 4.23260817 2.42131562 14.91199186 +Pt 7.08388841 2.42605839 15.11988233 +Pt 2.8475033 4.87596237 14.95260756 +Pt 5.66093278 4.90181563 14.92746844 +Pt 8.52381317 4.89707473 14.93733158 +O 9.14048625 2.44329526 18.27825606 +C 6.82012647 2.47516342 17.28033136 +C 8.08428787 2.45613941 17.81764224 +H 6.25384734 1.58441159 17.56292318 +H 6.30157579 3.40710797 17.52172344 + + The two lowest frequencies, 0.0 and 49.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 593, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.875348,0.0252894,-2.44912e-05,1.31399e-08,-2.91692e-12,-9316.98,10.4523], Tmin=(298.15,'K'), Tmax=(1030.22,'K')), NASAPolynomial(coeffs=[2.02911,0.0140064,-8.05442e-06,2.49787e-09,-3.33083e-13,-9915.11,-3.64492], Tmin=(1030.22,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.4961,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.18226826194733 [kcal/mol] +Sf298: 23.894870749191988 [cal/(mol-K)] +41 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.03825008 1.63364299 12.58806346 +Pt 2.86510169 1.6394502 12.58560682 +Pt 5.70047704 1.63999288 12.60232038 +Pt 1.45453176 4.08493864 12.57797393 +Pt 4.30376662 4.09996613 12.65481755 +Pt 7.09900104 4.09951028 12.65193645 +Pt 2.8702526 6.54347941 12.59897063 +Pt 5.70510023 6.51110528 12.66564765 +Pt 8.53231125 6.54741391 12.59757675 +Pt 0.06801039 0.04033627 14.93821902 +Pt 2.92877629 0.04329535 14.93871035 +Pt 5.74520696 0.01733738 14.94848132 +Pt 1.49893457 2.47050332 14.94192301 +Pt 4.31334429 2.44326145 14.93671368 +Pt 7.17604554 2.44623751 14.93626197 +Pt 2.87672248 4.9198337 14.93408932 +Pt 5.73061833 4.92767694 15.15186845 +Pt 8.60222073 4.92189713 14.9112069 +N 4.78058717 4.95108033 17.90854722 +C 5.79575774 4.90164138 17.07066487 +H 4.92119073 4.93643452 18.9109114 +H 3.82778626 5.00238073 17.56061655 +H 6.76275503 4.84645885 17.57344081 + + The two lowest frequencies, 0.0 and 94.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 594, + label = "CNC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {8,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86904,0.0544681,-6.00145e-05,3.94017e-08,-1.09417e-11,2851.53,37.4875], Tmin=(298.15,'K'), Tmax=(839.769,'K')), NASAPolynomial(coeffs=[2.27377,0.0299705,-1.62544e-05,4.66001e-09,-5.9846e-13,1987.82,13.5748], Tmin=(839.769,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(22.6166,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241282,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.865735491379428 [kcal/mol] +Sf298: 69.62189704689808 [cal/(mol-K)] +N 12.04279759 12.08205002 12.08205002 +N 13.43916115 10.26098642 10.26098642 +C 10.82224654 11.29212632 11.29212632 +C 13.27706963 11.52798071 11.52798071 +H 10.66642164 10.87357817 10.87357817 +H 10.87626559 10.45924716 10.45924716 +H 9.97759851 11.9289048 11.9289048 +H 11.97046065 13.08334663 13.08334663 +H 14.08129097 12.27219383 12.27219383 +H 14.42759288 10.03977519 10.03977519 +""", +) + + +entry( + index = 595, + label = "CCOC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99779,0.0661777,-6.70523e-05,3.94463e-08,-9.87737e-12,-20089.9,43.3305], Tmin=(298.15,'K'), Tmax=(906.704,'K')), NASAPolynomial(coeffs=[2.05706,0.0394664,-2.28631e-05,6.95584e-09,-9.19037e-13,-21187.9,14.7123], Tmin=(906.704,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.844,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292991,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.48099019003592 [kcal/mol] +Sf298: 74.77241235386879 [cal/(mol-K)] +O 12.5301434 12.57368905 12.57368905 +N 14.18946471 11.01924495 11.01924495 +C 11.65263728 11.56715482 11.56715482 +C 10.72605705 10.96095442 10.96095442 +C 13.68496139 12.17164866 12.17164866 +H 11.08358718 12.11036285 12.11036285 +H 12.247614 10.80374362 10.80374362 +H 10.13015333 11.74088461 11.74088461 +H 11.28102984 10.42955504 10.42955504 +H 10.04578495 10.25325459 10.25325459 +H 14.20451145 13.0564232 13.0564232 +H 13.62181109 10.25808177 10.25808177 +""", +) + + +entry( + index = 596, + label = "COOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56506,0.0557016,-6.48918e-05,4.56787e-08,-1.35783e-11,-19010.5,36.0698], Tmin=(298.15,'K'), Tmax=(794.031,'K')), NASAPolynomial(coeffs=[2.62952,0.0295312,-1.54491e-05,4.16314e-09,-5.06023e-13,-19835.4,12.2075], Tmin=(794.031,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-158.853,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241331,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.35313921037672 [kcal/mol] +Sf298: 70.64600681575942 [cal/(mol-K)] +O 11.8664845 11.32745217 11.32745217 +O 12.94864747 10.82003966 10.82003966 +C 10.66103512 11.12000671 11.12000671 +C 14.14061888 11.42344966 11.42344966 +H 9.88134257 11.48498816 11.48498816 +H 10.49994067 10.05794961 10.05794961 +H 10.65189915 11.69401115 11.69401115 +H 14.92219952 11.02579591 11.02579591 +H 14.10107466 12.51379615 12.51379615 +H 14.341513 11.13627795 11.13627795 +""", +) + + +entry( + index = 597, + label = "CCCOC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.34129,0.0711526,-6.1122e-05,3.2441e-08,-7.78616e-12,-28090.3,45.8416], Tmin=(298.15,'K'), Tmax=(906.497,'K')), NASAPolynomial(coeffs=[0.309776,0.0506281,-2.71576e-05,7.46099e-09,-8.96599e-13,-28933.4,23.8598], Tmin=(906.497,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.558,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.003705,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.06538586248081 [kcal/mol] +Sf298: 79.22843055110835 [cal/(mol-K)] +O 14.29781469 11.17509901 11.17509901 +C 11.90215645 11.1954225 11.1954225 +C 13.08258267 11.43448873 11.43448873 +C 10.56031689 11.42289414 11.42289414 +C 15.44270919 11.42745856 11.42745856 +H 11.95708845 10.17272481 10.17272481 +H 11.99490938 11.86444217 11.86444217 +H 13.07728408 12.47488207 12.47488207 +H 13.01726894 10.77743889 10.77743889 +H 10.41932569 10.72043936 10.72043936 +H 10.49080002 12.43458525 12.43458525 +H 9.72999346 11.28930763 11.28930763 +H 16.31718469 11.14896449 11.14896449 +H 15.51538476 12.48983195 12.48983195 +H 15.42523845 10.83201043 10.83201043 +""", +) + + +entry( + index = 598, + label = "OCN=O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1276,0.0490615,-6.6639e-05,4.89651e-08,-1.44893e-11,-17879.2,33.7192], Tmin=(298.15,'K'), Tmax=(809.283,'K')), NASAPolynomial(coeffs=[3.85992,0.01947,-1.17963e-05,3.79117e-09,-5.35648e-13,-18848.4,6.09937], Tmin=(809.283,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.214,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.45036252608074 [kcal/mol] +Sf298: 66.8951068898274 [cal/(mol-K)] +O 13.08878051 10.54404713 10.54404713 +O 11.06407298 9.3997065 9.3997065 +N 10.89812558 10.61118045 10.61118045 +C 12.05332749 11.34146088 11.34146088 +H 11.59438188 11.93981442 11.93981442 +H 12.37764497 12.03527492 12.03527492 +H 12.8310525 9.62342921 9.62342921 +""", +) + + +entry( + index = 599, + label = "C=CC=CC=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.54257,0.0792174,-7.52487e-05,3.95621e-08,-8.71777e-12,12525.8,48.5708], Tmin=(298.15,'K'), Tmax=(1013.63,'K')), NASAPolynomial(coeffs=[2.35292,0.0480575,-2.91336e-05,9.22957e-09,-1.23599e-12,10925.3,10.3733], Tmin=(1013.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.238,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344664,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.42677755834683 [kcal/mol] +Sf298: 74.70229451035956 [cal/(mol-K)] +C 13.37505068 10.91184955 10.91184955 +C 14.42290531 10.55950786 10.55950786 +C 11.98995364 10.79534112 10.79534112 +C 15.81077355 10.6713821 10.6713821 +C 10.94243169 11.14575183 11.14575183 +C 16.84808926 10.31900282 10.31900282 +H 11.80385254 10.39003088 10.39003088 +H 13.57560305 11.30811416 11.30811416 +H 14.22238379 10.16271593 10.16271593 +H 16.01071663 11.06578669 11.06578669 +H 11.08163688 11.55153197 11.55153197 +H 9.92472444 11.03272664 11.03272664 +H 17.87299047 10.41910755 10.41910755 +H 16.69465105 9.92252524 9.92252524 +""", +) + + +entry( + index = 600, + label = "COCOO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07042,0.0686931,-8.61452e-05,6.20398e-08,-1.84228e-11,-38491.8,39.809], Tmin=(298.15,'K'), Tmax=(800.944,'K')), NASAPolynomial(coeffs=[4.23441,0.0322139,-1.78307e-05,5.18105e-09,-6.7624e-13,-39662,6.18848], Tmin=(800.944,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.918,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00267142,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.53238758413502 [kcal/mol] +Sf298: 78.4410364590166 [cal/(mol-K)] +O 11.80743484 11.97481751 11.97481751 +O 14.03501481 11.37372084 11.37372084 +O 14.51776508 12.66500336 12.66500336 +C 12.776696 11.12091692 11.12091692 +C 10.50837608 11.7469115 11.7469115 +H 12.78712755 11.23280099 11.23280099 +H 12.59137842 10.07133999 10.07133999 +H 10.48164419 11.93583428 11.93583428 +H 10.17161448 10.71815287 10.71815287 +H 9.83429714 12.43816707 12.43816707 +H 15.3741663 12.35826989 12.35826989 +""", +) + + +entry( + index = 601, + label = "CC(=C)ON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.94129,0.0735762,-8.64103e-05,5.74834e-08,-1.57772e-11,576.033,41.7957], Tmin=(298.15,'K'), Tmax=(855.998,'K')), NASAPolynomial(coeffs=[4.04458,0.0362566,-2.10098e-05,6.54506e-09,-8.99367e-13,-791.06,4.51068], Tmin=(855.998,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.26651,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292998,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.9985181369437623 [kcal/mol] +Sf298: 75.32836199033844 [cal/(mol-K)] +O 13.33739391 12.00691771 12.00691771 +N 14.28721149 11.02973558 11.02973558 +C 11.35232873 10.64353664 10.64353664 +C 12.05690304 11.97028468 11.97028468 +C 11.5121011 13.14348145 13.14348145 +H 11.39035982 10.15128161 10.15128161 +H 11.792658 9.96367548 9.96367548 +H 10.30814145 10.79081165 10.79081165 +H 12.07953413 14.06150953 14.06150953 +H 10.47748311 13.19839445 13.19839445 +H 13.90986393 10.10912444 10.10912444 +H 14.23370993 11.11681042 11.11681042 +""", +) + + +entry( + index = 602, + label = "[O-]N=[NH+]ON", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {5,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u0 p1 c0 {2,S} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.32763,0.0652821,-9.97063e-05,7.86484e-08,-2.4397e-11,16650.7,35.0481], Tmin=(298.15,'K'), Tmax=(784.818,'K')), NASAPolynomial(coeffs=[6.71306,0.0192048,-1.16415e-05,3.84248e-09,-5.68311e-13,15231.6,-6.37756], Tmin=(784.818,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(138.152,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189621,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.007653467474015 [kcal/mol] +Sf298: 74.44060917774941 [cal/(mol-K)] +O 11.91053075 9.9851774 9.9851774 +O 14.72346244 11.57038164 11.57038164 +N 13.13605951 10.59992776 10.59992776 +N 10.87995818 11.00935642 11.00935642 +N 13.76318065 10.81323721 10.81323721 +H 13.2419579 11.31238109 11.31238109 +H 10.67989473 10.78082073 10.78082073 +H 10.08120403 10.67052537 10.67052537 +""", +) + + +entry( + index = 603, + label = "OON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.97059,0.0544449,-8.23355e-05,6.49037e-08,-2.01562e-11,3182.63,32.7785], Tmin=(298.15,'K'), Tmax=(784.186,'K')), NASAPolynomial(coeffs=[5.47974,0.0164412,-9.64004e-06,3.10112e-09,-4.53044e-13,2014.16,-1.35369], Tmin=(784.186,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.1938,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.753727565516957 [kcal/mol] +Sf298: 68.86329447812228 [cal/(mol-K)] +O 13.03830396 10.40162083 10.40162083 +O 14.345957 10.0603095 10.0603095 +N 12.17905269 10.71363679 10.71363679 +C 10.99710091 10.98498419 10.98498419 +H 10.28208554 11.24468216 11.24468216 +H 10.69981831 10.95999517 10.95999517 +H 14.15413734 10.25881253 10.25881253 +""", +) + + +entry( + index = 604, + label = "O=NC=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.63873,0.0526604,-8.32532e-05,6.66709e-08,-2.0938e-11,-8384.01,32.3607], Tmin=(298.15,'K'), Tmax=(775.015,'K')), NASAPolynomial(coeffs=[5.7406,0.0145762,-9.54696e-06,3.2721e-09,-4.88156e-13,-9527.89,-1.3599], Tmin=(775.015,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-69.7396,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00137943,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.202395670436275 [kcal/mol] +Sf298: 70.68036475850987 [cal/(mol-K)] +O 10.40355951 9.78029295 9.78029295 +O 13.40288174 10.29091531 10.29091531 +N 10.33767 10.99730877 10.99730877 +C 11.48710451 11.83480797 11.83480797 +C 12.68333502 11.20910918 11.20910918 +H 11.31249271 12.89328384 12.89328384 +""", +) + + +entry( + index = 605, + label = "CN=NC(O)C", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38833,0.0842621,-9.70449e-05,6.44895e-08,-1.78804e-11,-9287.96,45.1953], Tmin=(298.15,'K'), Tmax=(843.931,'K')), NASAPolynomial(coeffs=[4.16221,0.043724,-2.4973e-05,7.54069e-09,-1.00572e-12,-10730.8,5.3971], Tmin=(843.931,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.8621,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.003447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.086064363101237 [kcal/mol] +Sf298: 82.52728355179904 [cal/(mol-K)] +O 11.37349089 13.07056415 13.07056415 +N 13.167146 11.55365094 11.55365094 +N 13.95044486 11.3628725 11.3628725 +C 11.7928381 11.90710342 11.90710342 +C 10.85413649 10.77358531 10.77358531 +C 15.30680095 10.99632379 10.99632379 +H 11.81242235 12.08518387 12.08518387 +H 9.83158759 11.05011136 11.05011136 +H 10.90816082 10.58047006 10.58047006 +H 11.12543064 9.86699636 9.86699636 +H 15.41413309 10.99891586 10.99891586 +H 16.00511565 11.69521601 11.69521601 +H 15.52199608 10.00459309 10.00459309 +H 11.96582286 13.7977796 13.7977796 +""", +) + + +entry( + index = 606, + label = "C=C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73132,0.0870806,-0.000101342,6.66113e-08,-1.80903e-11,-7963.7,45.5543], Tmin=(298.15,'K'), Tmax=(862.162,'K')), NASAPolynomial(coeffs=[4.64802,0.043561,-2.56196e-05,8.05306e-09,-1.10868e-12,-9580.85,1.69633], Tmin=(862.162,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.0791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.4761220825552 [kcal/mol] +Sf298: 80.68381285449004 [cal/(mol-K)] +O 11.38250883 12.98317753 12.98317753 +C 11.95609966 12.16357478 12.16357478 +C 10.9128099 11.20523534 11.20523534 +C 13.1037012 11.41534115 11.41534115 +C 15.58706113 11.58222997 11.58222997 +C 14.34500102 11.49350701 11.49350701 +H 12.34920139 12.80719679 12.80719679 +H 11.35059394 10.60281107 10.60281107 +H 10.53622124 10.5372349 10.5372349 +H 10.06829924 11.76121489 11.76121489 +H 12.84531448 10.78321312 10.78321312 +H 16.26113246 12.3217792 12.3217792 +H 15.99125646 10.91729493 10.91729493 +H 10.58328038 13.39843719 13.39843719 +""", +) + + +entry( + index = 607, + label = "C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.667,0.0647157,-7.1074e-05,4.46651e-08,-1.17582e-11,-19220.5,40.8232], Tmin=(298.15,'K'), Tmax=(877.539,'K')), NASAPolynomial(coeffs=[2.79132,0.0352793,-2.07609e-05,6.44481e-09,-8.70472e-13,-20354,10.5088], Tmin=(877.539,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.341,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267163,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -35.73825314460085 [kcal/mol] +Sf298: 72.39835275993497 [cal/(mol-K)] +O 13.4671678 13.12287801 13.12287801 +C 14.03127241 11.02545111 11.02545111 +C 13.0648456 12.05478543 12.05478543 +C 11.60266345 11.77112275 11.77112275 +C 11.02411719 10.66271669 10.66271669 +H 13.79539221 10.80206156 10.80206156 +H 13.96439649 10.08771521 10.08771521 +H 15.04394863 11.41610886 11.41610886 +H 11.00185896 12.56978309 12.56978309 +H 9.94797099 10.53903005 10.53903005 +H 11.59417547 9.85013244 9.85013244 +""", +) + + +entry( + index = 608, + label = "C=CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.27993,0.0729075,-7.91281e-05,4.83823e-08,-1.23738e-11,-40886.7,44.5846], Tmin=(298.15,'K'), Tmax=(897.01,'K')), NASAPolynomial(coeffs=[3.04087,0.0402616,-2.4536e-05,7.80823e-09,-1.06549e-12,-42200,10.0618], Tmin=(897.01,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-341.818,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293015,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.56082927995764 [kcal/mol] +Sf298: 77.13699091934718 [cal/(mol-K)] +O 13.4849801 11.48877809 11.48877809 +O 14.90131054 11.64150142 11.64150142 +C 12.32419716 11.59855292 11.59855292 +C 11.10751963 11.72546997 11.72546997 +C 10.03992749 10.93433597 10.93433597 +C 14.69428349 11.53240692 11.53240692 +H 12.29229041 10.71481157 10.71481157 +H 12.47602414 12.4776004 12.4776004 +H 11.11883734 12.53892214 12.53892214 +H 9.16166308 11.08361164 11.08361164 +H 10.00921093 10.11150087 10.11150087 +H 15.47254527 11.44463093 11.44463093 +""", +) + + +entry( + index = 609, + label = "[O-]N=[NH+]N=N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,S} {2,D} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.01214,0.0582082,-8.91901e-05,7.0276e-08,-2.18036e-11,33584.7,35.111], Tmin=(298.15,'K'), Tmax=(783.073,'K')), NASAPolynomial(coeffs=[5.98355,0.0173675,-1.09621e-05,3.6799e-09,-5.43498e-13,32332.4,-1.50881], Tmin=(783.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(279.033,'kJ/mol'), Cp0=(0.000347242,'J/(mol*K)'), CpInf=(0.00163686,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.37563333161164 [kcal/mol] +Sf298: 74.73958041048172 [cal/(mol-K)] +O 10.94742762 10.6937854 10.6937854 +N 11.32688333 11.74890664 11.74890664 +N 12.68377564 11.42497166 11.42497166 +N 10.48600601 11.4337085 11.4337085 +N 13.36141837 10.68147576 10.68147576 +H 10.89598023 12.35888897 12.35888897 +H 12.85377159 10.35767645 10.35767645 +""", +) + + +entry( + index = 610, + label = "O=C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12771,0.0617495,-9.00663e-05,7.01315e-08,-2.18489e-11,-15468.9,34.8743], Tmin=(298.15,'K'), Tmax=(774.717,'K')), NASAPolynomial(coeffs=[5.53051,0.022209,-1.35091e-05,4.25227e-09,-5.8996e-13,-16655.5,-0.117432], Tmin=(774.717,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.846,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189562,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.875792075318817 [kcal/mol] +Sf298: 74.97788248402823 [cal/(mol-K)] +O 10.0666418 12.05240322 12.05240322 +O 15.42273047 12.30729627 12.30729627 +C 12.11318865 10.83557219 10.83557219 +C 11.28170103 12.06243565 12.06243565 +C 13.45096622 10.85801704 10.85801704 +C 14.40502765 11.74007124 11.74007124 +H 11.55617883 9.91864791 9.91864791 +H 11.85588079 12.99462659 12.99462659 +""", +) + + +entry( + index = 611, + label = "C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50401,0.071492,-7.11387e-05,4.07727e-08,-9.91359e-12,5630.73,44.0393], Tmin=(298.15,'K'), Tmax=(931.016,'K')), NASAPolynomial(coeffs=[2.17714,0.0427842,-2.48815e-05,7.6462e-09,-1.0174e-12,4386.81,12.2849], Tmin=(931.016,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(44.6876,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318855,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.73382527779925 [kcal/mol] +Sf298: 73.2595828913482 [cal/(mol-K)] +C 13.84098022 10.97708095 10.97708095 +C 12.98287142 12.20353539 12.20353539 +C 11.62871679 12.04598673 12.04598673 +C 13.4353894 13.42886304 13.42886304 +C 11.03070529 10.89481876 10.89481876 +H 13.36728237 10.26625808 10.26625808 +H 14.81965054 11.23991437 11.23991437 +H 13.98669867 10.45844093 10.45844093 +H 11.06707723 12.97099612 12.97099612 +H 10.01807605 10.89178252 10.89178252 +H 11.52336126 9.93348419 9.93348419 +H 14.42788307 13.58245315 13.58245315 +H 12.81859226 14.31149116 14.31149116 +""", +) + + +entry( + index = 612, + label = "CC(CN)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 N u0 p1 c0 {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.39773,0.0783437,-8.47971e-05,5.38267e-08,-1.43925e-11,-27065.2,44.67], Tmin=(298.15,'K'), Tmax=(867.686,'K')), NASAPolynomial(coeffs=[3.2205,0.0432206,-2.40726e-05,7.16586e-09,-9.47189e-13,-28387.1,8.99844], Tmin=(867.686,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.85,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034457,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.764617282014 [kcal/mol] +Sf298: 78.779737728185 [cal/(mol-K)] +O 13.1778482 10.91228443 10.91228443 +N 10.63481396 12.27022787 12.27022787 +C 12.62859227 11.83951953 11.83951953 +C 11.35705288 11.25015302 11.25015302 +C 13.67299822 12.26626023 12.26626023 +H 12.33902379 12.70672161 12.70672161 +H 11.63576982 10.43966782 10.43966782 +H 10.76226339 10.80449539 10.80449539 +H 13.25618045 12.99927632 12.99927632 +H 14.54215759 12.69666019 12.69666019 +H 14.00551389 11.40291175 11.40291175 +H 9.88264821 11.8404839 11.8404839 +H 10.19464874 12.93992426 12.93992426 +H 13.59242037 10.1889115 10.1889115 +""", +) + + +entry( + index = 613, + label = "C=C(C)OC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20961,0.0752086,-8.55411e-05,5.45761e-08,-1.44482e-11,-42224.5,43.5507], Tmin=(298.15,'K'), Tmax=(876.289,'K')), NASAPolynomial(coeffs=[3.69034,0.0391463,-2.38086e-05,7.60928e-09,-1.04837e-12,-43609,6.48149], Tmin=(876.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-352.804,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.06484210573062 [kcal/mol] +Sf298: 76.7757269575764 [cal/(mol-K)] +O 13.16391162 11.00656579 11.00656579 +O 14.86897924 12.50681374 12.50681374 +C 10.82800327 11.00064294 11.00064294 +C 12.03456369 11.85770598 11.85770598 +C 12.0439332 13.18591996 13.18591996 +C 14.45172249 11.39580659 11.39580659 +H 9.92232621 11.60382678 11.60382678 +H 10.8963859 10.48922754 10.48922754 +H 10.75814192 10.22849273 10.22849273 +H 11.09383181 13.70130004 13.70130004 +H 12.93880128 13.76035063 13.76035063 +H 15.07024909 10.48834688 10.48834688 +""", +) + + +entry( + index = 614, + label = "CNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34271,0.0462626,-5.12317e-05,3.47752e-08,-1.00119e-11,11924.2,34.1035], Tmin=(298.15,'K'), Tmax=(817.673,'K')), NASAPolynomial(coeffs=[1.94786,0.0252725,-1.27242e-05,3.37777e-09,-4.11801e-13,11222.6,14.2678], Tmin=(817.673,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.3002,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215441,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.61944653721654 [kcal/mol] +Sf298: 64.69414257071966 [cal/(mol-K)] +N 12.05643697 10.98912498 10.98912498 +N 13.17116937 11.28234178 11.28234178 +C 10.84756925 10.76112964 10.76112964 +H 10.0166402 10.58629341 10.58629341 +H 10.58358411 11.60106612 11.60106612 +H 10.99119073 9.87335047 9.87335047 +H 11.88948418 11.76679549 11.76679549 +H 14.0196427 11.09277811 11.09277811 +H 13.18840769 12.26900347 12.26900347 +""", +) + + +entry( + index = 615, + label = "[O-]N=[NH+]N", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p0 c+1 {3,S} {4,D} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.03999,0.0508371,-7.32303e-05,5.60557e-08,-1.7046e-11,13008.2,33.4443], Tmin=(298.15,'K'), Tmax=(796.49,'K')), NASAPolynomial(coeffs=[4.63285,0.0173257,-1.0119e-05,3.23088e-09,-4.6536e-13,11945.2,2.7701], Tmin=(796.49,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(107.729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.047616027777632 [kcal/mol] +Sf298: 67.92486169948155 [cal/(mol-K)] +O 10.35938499 13.04028153 13.04028153 +N 11.07330934 10.98492136 10.98492136 +N 12.39006589 11.36819137 11.36819137 +N 10.03399715 11.84756685 11.84756685 +H 10.80401261 10.0366929 10.0366929 +H 12.31138286 12.35899475 12.35899475 +H 12.9577103 11.32880301 11.32880301 +""", +) + + +entry( + index = 616, + label = "O=CCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {3,D} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.20607,0.0667694,-8.24179e-05,5.67103e-08,-1.60779e-11,-64386.5,40.473], Tmin=(298.15,'K'), Tmax=(829.007,'K')), NASAPolynomial(coeffs=[3.98759,0.0320622,-1.96233e-05,6.21612e-09,-8.51693e-13,-65579.4,7.11621], Tmin=(829.007,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-536.39,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.19408184595656 [kcal/mol] +Sf298: 77.33024912547437 [cal/(mol-K)] +O 13.12037427 11.51886339 11.51886339 +O 11.30639301 9.74919055 9.74919055 +O 13.77368931 11.86810447 11.86810447 +C 11.79209217 11.95932573 11.95932573 +C 10.93075875 10.8676266 10.8676266 +C 13.99938275 11.4964286 11.4964286 +H 11.34311494 12.27701625 12.27701625 +H 11.81293889 12.81427755 12.81427755 +H 9.88756467 11.20021771 11.20021771 +H 14.95680259 11.10351261 11.10351261 +""", +) + + +entry( + index = 617, + label = "NNC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {7,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53721,0.0657157,-9.52326e-05,7.38905e-08,-2.2784e-11,6988.89,36.4457], Tmin=(298.15,'K'), Tmax=(787.393,'K')), NASAPolynomial(coeffs=[6.01295,0.0222808,-1.24889e-05,3.83396e-09,-5.41018e-13,5642.41,-2.76029], Tmin=(787.393,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.6415,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00215466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.783179799966096 [kcal/mol] +Sf298: 75.41959436934259 [cal/(mol-K)] +O 14.78360446 12.64773704 12.64773704 +N 11.72806158 11.40680492 11.40680492 +N 10.67309848 11.49379308 11.49379308 +C 12.97201505 10.98318486 10.98318486 +C 13.92849353 11.85242282 11.85242282 +H 11.84709228 12.28267441 12.28267441 +H 13.10765308 9.93678834 9.93678834 +H 10.68886232 12.40058271 12.40058271 +H 9.79422455 11.41616416 11.41616416 +""", +) + + +entry( + index = 618, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98853,0.0692743,-9.13987e-05,6.66124e-08,-1.97525e-11,-31507.7,39.1701], Tmin=(298.15,'K'), Tmax=(804.091,'K')), NASAPolynomial(coeffs=[4.95426,0.0297634,-1.76946e-05,5.50634e-09,-7.54465e-13,-32785.1,2.58239], Tmin=(804.091,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.754,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.629327343549434 [kcal/mol] +Sf298: 78.05405357294606 [cal/(mol-K)] +O 9.59523671 12.18649689 12.18649689 +O 15.11982895 11.84170521 11.84170521 +C 11.58363808 11.56839534 11.56839534 +C 12.83538495 11.16890726 11.16890726 +C 10.71215258 12.47422811 12.47422811 +C 14.04567154 11.52512942 11.52512942 +H 11.00137995 10.69164185 10.69164185 +H 11.85618526 12.12425565 12.12425565 +H 12.75824789 10.5595057 10.5595057 +H 11.19531599 13.42797102 13.42797102 +""", +) + + +entry( + index = 619, + label = "C=C=N", + molecule = """ +1 N u0 p1 c0 {3,D} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.5414,0.0417938,-6.20088e-05,4.91952e-08,-1.54287e-11,15829.5,28.8646], Tmin=(298.15,'K'), Tmax=(778.63,'K')), NASAPolynomial(coeffs=[4.02726,0.013188,-6.90414e-06,2.01714e-09,-2.81781e-13,14962.2,3.39208], Tmin=(778.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(131.381,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0013789,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.322702863602196 [kcal/mol] +Sf298: 59.98952052600664 [cal/(mol-K)] +N 13.0353035 10.90741713 10.90741713 +C 10.51586941 10.92099118 10.92099118 +C 11.82713167 10.90435751 10.90435751 +H 9.95544202 9.99896798 9.99896798 +H 9.98480379 11.86231726 11.86231726 +H 13.65281207 10.91558326 10.91558326 +""", +) + + +entry( + index = 620, + label = "NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.44504,0.0469703,-5.70399e-05,3.92797e-08,-1.1059e-11,4435.16,33.4233], Tmin=(298.15,'K'), Tmax=(844.073,'K')), NASAPolynomial(coeffs=[2.91445,0.0215734,-1.19093e-05,3.63637e-09,-5.02571e-13,3530.35,8.4751], Tmin=(844.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(35.973,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.653808283649202 [kcal/mol] +Sf298: 62.1654480646283 [cal/(mol-K)] +N 13.21252917 11.78273111 11.78273111 +C 12.09384858 10.95305694 10.95305694 +C 10.83517604 11.27300915 11.27300915 +H 12.31355529 9.98357136 9.98357136 +H 14.09220826 11.31412508 11.31412508 +H 13.10990385 12.59983672 12.59983672 +H 10.03178055 10.57392472 10.57392472 +H 10.58134712 12.23276334 12.23276334 +""", +) + + +entry( + index = 621, + label = "CCC(=O)ON", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {1,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.06165,0.0792741,-9.26904e-05,6.22438e-08,-1.73875e-11,-37558.9,44.2313], Tmin=(298.15,'K'), Tmax=(839.34,'K')), NASAPolynomial(coeffs=[4.10115,0.0403729,-2.31692e-05,7.0247e-09,-9.40311e-13,-38929.2,6.2802], Tmin=(839.34,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-313.761,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318814,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.44497851430003 [kcal/mol] +Sf298: 81.7030932562577 [cal/(mol-K)] +O 14.33930782 11.1854994 11.1854994 +O 13.74047563 11.43831463 11.43831463 +N 15.73436385 11.09627657 11.09627657 +C 12.02371893 11.1836225 11.1836225 +C 10.958571 11.73367237 11.73367237 +C 13.42835795 11.29893305 11.29893305 +H 11.85444355 10.11737813 10.11737813 +H 11.99156516 11.67171536 11.67171536 +H 9.96729964 11.58565144 11.58565144 +H 11.10093654 12.80057893 12.80057893 +H 10.99703732 11.22646406 11.22646406 +H 15.68453313 11.41791326 11.41791326 +H 16.16692933 11.85266151 11.85266151 +""", +) + + +entry( + index = 622, + label = "C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.64288,0.0493835,-5.83576e-05,3.8618e-08,-1.05326e-11,28024,35.8548], Tmin=(298.15,'K'), Tmax=(858.883,'K')), NASAPolynomial(coeffs=[2.73892,0.0243193,-1.45841e-05,4.64087e-09,-6.42644e-13,27099.5,10.7094], Tmin=(858.883,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(231.984,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.6002486445337 [kcal/mol] +Sf298: 66.06079297327248 [cal/(mol-K)] +N 13.17256595 11.93226967 11.93226967 +N 13.86124047 11.16265155 11.16265155 +C 11.78230718 11.95833934 11.95833934 +C 11.03778291 10.87343178 10.87343178 +H 11.348346 12.94202993 12.94202993 +H 11.48366028 9.88950595 9.88950595 +H 9.9640867 10.95360613 10.95360613 +H 14.82302746 11.20784347 11.20784347 +""", +) + + +entry( + index = 623, + label = "NCN=N", + molecule = """ +1 N u0 p1 c0 {4,S} {7,S} {8,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56404,0.0532761,-6.43e-05,4.48955e-08,-1.29892e-11,23636.1,36.1697], Tmin=(298.15,'K'), Tmax=(817.946,'K')), NASAPolynomial(coeffs=[3.00317,0.0260513,-1.43744e-05,4.20444e-09,-5.5244e-13,22725.4,10.4298], Tmin=(817.946,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(195.678,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.188978844426195 [kcal/mol] +Sf298: 69.46031220195187 [cal/(mol-K)] +N 10.65260356 10.75016384 10.75016384 +N 12.84384784 10.30362495 10.30362495 +N 13.97322913 10.19895122 10.19895122 +C 11.92356477 11.34988015 11.34988015 +H 12.44021418 11.85913061 11.85913061 +H 11.77632603 12.06611406 12.06611406 +H 9.88440563 11.40206863 11.40206863 +H 10.64685386 10.33996064 10.33996064 +H 14.1163114 10.89311868 10.89311868 +""", +) + + +entry( + index = 624, + label = "CCOON", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44716,0.0734066,-9.0329e-05,6.40701e-08,-1.87519e-11,-9290.89,41.1794], Tmin=(298.15,'K'), Tmax=(811.81,'K')), NASAPolynomial(coeffs=[4.38185,0.0348318,-1.90547e-05,5.54013e-09,-7.27661e-13,-10562,5.04101], Tmin=(811.81,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.3333,'kJ/mol'), Cp0=(0.000344735,'J/(mol*K)'), CpInf=(0.00292926,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.377102607584835 [kcal/mol] +Sf298: 79.35540556764411 [cal/(mol-K)] +O 12.79467613 11.51285363 11.51285363 +O 14.21046217 10.77072626 10.77072626 +N 15.21331644 11.54523744 11.54523744 +C 11.79641822 10.58556459 10.58556459 +C 10.44511851 11.23272772 11.23272772 +H 11.90761524 9.6524275 9.6524275 +H 11.87170645 10.35444139 10.35444139 +H 10.36893357 11.49768567 11.49768567 +H 9.64773904 10.52562941 10.52562941 +H 10.29958357 12.13221362 12.13221362 +H 15.22075426 12.4413218 12.4413218 +H 15.24035597 11.66627066 11.66627066 +""", +) + + +entry( + index = 625, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.117239,0.0130753,-2.46258e-05,2.15604e-08,-7.23221e-12,-17113.4,-1.97575], Tmin=(298.15,'K'), Tmax=(729.78,'K')), NASAPolynomial(coeffs=[2.12741,0.00205768,-1.98064e-06,8.74306e-10,-1.46003e-13,-17406.8,-11.0405], Tmin=(729.78,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.878,'kJ/mol'), Cp0=(5.16749e-18,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.138593831748764 [kcal/mol] +Sf298: 3.320849199811349 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01397164 1.65766119 12.63978289 +Pt 2.86994812 1.65696134 12.6408099 +Pt 5.68777479 1.65657199 12.60538404 +Pt 1.44013106 4.09485004 12.5827337 +Pt 4.27850533 4.09746748 12.60538668 +Pt 7.09594173 4.09685249 12.61065429 +Pt 2.86196833 6.5562366 12.58281218 +Pt 5.68943819 6.53908995 12.63978934 +Pt 8.51320538 6.55558134 12.5827391 +Pt 0.05519043 0.0318667 14.95566465 +Pt 2.88453971 0.02625239 14.95698752 +Pt 5.71482129 0.00468001 14.89731805 +Pt 1.46502095 2.48494615 14.95698766 +Pt 4.19290457 2.42076161 14.99905171 +Pt 7.22970669 2.41996934 15.00156865 +Pt 2.8614528 4.94684214 14.89731399 +Pt 5.71058226 5.05113472 15.00156673 +Pt 8.5680079 4.94674394 14.89792361 +O 5.71007435 3.29670918 16.06176795 +""", +) + + +entry( + index = 626, + label = "NNNO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93014,0.0616472,-8.32559e-05,6.05847e-08,-1.76076e-11,14851.6,36.8463], Tmin=(298.15,'K'), Tmax=(828.101,'K')), NASAPolynomial(coeffs=[5.05035,0.0231005,-1.34366e-05,4.37886e-09,-6.40053e-13,13529.8,-0.150063], Tmin=(828.101,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(122.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215456,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.978980726604544 [kcal/mol] +Sf298: 70.20174774369924 [cal/(mol-K)] +O 13.31532062 11.72485865 11.72485865 +N 11.67736414 10.52197312 10.52197312 +N 12.7241418 11.4699927 11.4699927 +N 10.42273812 10.99282565 10.99282565 +H 11.52407427 10.11398583 10.11398583 +H 12.31555104 12.39529354 12.39529354 +H 10.5331852 11.10943851 11.10943851 +H 10.18758626 11.90932048 11.90932048 +H 14.0764429 11.12729392 11.12729392 +""", +) + + +entry( + index = 627, + label = "CCON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11961,0.0593847,-6.49072e-05,4.26301e-08,-1.18814e-11,-8444.1,38.7895], Tmin=(298.15,'K'), Tmax=(836.711,'K')), NASAPolynomial(coeffs=[2.39039,0.0330399,-1.76718e-05,4.98928e-09,-6.33301e-13,-9366.03,13.1899], Tmin=(836.711,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.3926,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.369573061302743 [kcal/mol] +Sf298: 71.90502750594386 [cal/(mol-K)] +O 11.22907818 11.83077038 11.83077038 +N 10.65393076 10.50508263 10.50508263 +C 12.57362023 11.67015464 11.67015464 +C 13.55905577 11.21815107 11.21815107 +H 12.82840158 12.66917512 12.66917512 +H 12.57040814 10.97655841 10.97655841 +H 13.31075369 10.22044405 10.22044405 +H 14.56956242 11.18441587 11.18441587 +H 13.55889154 11.91324461 11.91324461 +H 10.39483669 10.54014604 10.54014604 +H 9.77020878 10.55142586 10.55142586 +""", +) + + +entry( + index = 628, + label = "C=C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.7978,0.0814142,-0.000106007,7.61558e-08,-2.21706e-11,1464.61,40.992], Tmin=(298.15,'K'), Tmax=(820.377,'K')), NASAPolynomial(coeffs=[5.84834,0.0343824,-2.00147e-05,6.27678e-09,-8.76213e-13,-118.115,-3.63537], Tmin=(820.377,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.0117,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292984,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.2645372900082315 [kcal/mol] +Sf298: 78.57055614468251 [cal/(mol-K)] +O 11.26160471 10.95904504 10.95904504 +C 10.93572788 10.63609551 10.63609551 +C 11.90272748 10.81779693 10.81779693 +C 15.79891021 10.94025099 10.94025099 +C 13.22471088 10.85224506 10.85224506 +C 14.48165804 10.90507333 10.90507333 +H 10.26330514 11.49745778 11.49745778 +H 10.31817984 9.74946621 9.74946621 +H 11.46420566 10.53111588 10.53111588 +H 16.43359982 11.08414812 11.08414812 +H 16.28586637 10.83530071 10.83530071 +H 11.93300433 11.08012358 11.08012358 +""", +) + + +entry( + index = 629, + label = "C=C(O)OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {11,S} +3 O u0 p2 c0 {5,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48906,0.08399,-0.000105871,7.18279e-08,-1.96737e-11,-62132.7,44.597], Tmin=(298.15,'K'), Tmax=(863.878,'K')), NASAPolynomial(coeffs=[5.8402,0.0361622,-2.2824e-05,7.73901e-09,-1.12671e-12,-63917.3,-3.72423], Tmin=(863.878,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-518.316,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292909,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -120.31068016386826 [kcal/mol] +Sf298: 79.37970391343657 [cal/(mol-K)] +O 11.88341788 12.21252467 12.21252467 +O 10.21139625 11.86585969 11.86585969 +O 13.85593409 13.22551357 13.22551357 +C 10.80571525 11.37623042 11.37623042 +C 13.05066597 12.21688416 12.21688416 +C 13.42355139 11.38462353 11.38462353 +H 11.17872804 10.35347174 10.35347174 +H 10.05527334 11.43100993 11.43100993 +H 12.82238855 10.54220311 10.54220311 +H 14.38725874 11.52152848 11.52152848 +H 10.83328052 11.75638958 11.75638958 +H 13.36151181 13.74073157 13.74073157 +""", +) + + +entry( + index = 630, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.460949,0.0284951,-3.86222e-05,2.8466e-08,-8.53455e-12,-13221,0.871937], Tmin=(298.15,'K'), Tmax=(781.348,'K')), NASAPolynomial(coeffs=[2.53892,0.0131379,-9.14057e-06,3.31184e-09,-4.86336e-13,-13689.8,-12.8606], Tmin=(781.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-109.646,'kJ/mol'), Cp0=(4.57223e-05,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.60504706383673 [kcal/mol] +Sf298: 10.446313191211749 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00141927 1.66310632 12.61154973 +Pt 2.8692882 1.63762526 12.56552611 +Pt 5.70841137 1.66909403 12.67459421 +Pt 1.41690572 4.11762578 12.60741544 +Pt 4.24101965 4.09952825 12.57534665 +Pt 7.08348914 4.11193065 12.59369236 +Pt 2.83760091 6.56449038 12.60780938 +Pt 5.67222847 6.57505248 12.57894903 +Pt 8.51386116 6.52737761 12.67402233 +Pt -0.00652176 0.05472696 14.93654439 +Pt 2.82061211 0.07175495 14.95434626 +Pt 5.65875345 0.061477 14.97857152 +Pt 1.47726595 2.47487663 14.85357834 +Pt 4.23128179 2.5155397 14.94585782 +Pt 7.06833638 2.51893173 15.0270798 +Pt 2.83167852 4.97053875 14.94179179 +Pt 5.59993391 4.99000753 14.86170495 +Pt 8.47247461 4.97488658 15.02299921 +O 7.46896282 3.05573041 17.02173172 +N 8.16694742 4.28118051 17.01798073 +H 7.61332036 4.96929613 17.53369104 +H 9.07174539 4.13544963 17.47255598 +""", +) + + +entry( + index = 631, + label = "C=NC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20672,0.0574479,-8.0784e-05,6.16876e-08,-1.89298e-11,-333.386,34.3535], Tmin=(298.15,'K'), Tmax=(785.317,'K')), NASAPolynomial(coeffs=[4.78806,0.0218198,-1.27315e-05,3.9164e-09,-5.38598e-13,-1432,2.29822], Tmin=(785.317,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.18073,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018963,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.9075676990632247 [kcal/mol] +Sf298: 71.18361693226093 [cal/(mol-K)] +O 14.85655232 9.89240078 9.89240078 +N 11.8906461 11.35470055 11.35470055 +C 13.22187902 11.67261101 11.67261101 +C 11.07663731 12.29424784 12.29424784 +C 14.07952303 10.71111522 10.71111522 +H 13.63292236 12.68113866 12.68113866 +H 10.04053992 12.03665503 12.03665503 +H 11.36817599 13.34783828 13.34783828 +""", +) + + +entry( + index = 632, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.544256,0.0326064,-4.32265e-05,3.21878e-08,-9.82681e-12,4461.67,0.912231], Tmin=(298.15,'K'), Tmax=(768.056,'K')), NASAPolynomial(coeffs=[2.69679,0.0157273,-1.02622e-05,3.57522e-09,-5.13573e-13,3963.8,-13.8687], Tmin=(768.056,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(37.4026,'kJ/mol'), Cp0=(5.16167e-05,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.780203740077864 [kcal/mol] +Sf298: 11.671830167610665 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03524112 1.6395874 12.55972223 +Pt 2.7974496 1.68415345 12.70940512 +Pt 5.57193857 1.66813794 12.59843921 +Pt 1.31792755 4.10974573 12.58058864 +Pt 4.16086052 4.11858158 12.61294444 +Pt 6.98853844 4.12289072 12.60109963 +Pt 2.74795336 6.59023797 12.57855004 +Pt 5.58098989 6.51508625 12.69856646 +Pt 8.40257313 6.57183805 12.60840302 +Pt -0.2126281 0.08006592 14.95907438 +Pt 2.62173644 0.05726394 14.98432774 +Pt 5.4513586 0.07773459 14.94198725 +Pt 1.19394926 2.52405926 14.96097859 +Pt 3.99242196 2.52232833 15.07825388 +Pt 6.96428017 2.47961177 14.83511497 +Pt 2.56057241 5.02717507 14.85813568 +Pt 5.42378151 4.97821287 15.09098461 +Pt 8.278959 4.97669379 14.94866055 +N 4.0077042 4.07025061 17.73126437 +N 4.81861638 3.66440231 16.65428929 +H 4.51853559 4.70736574 18.34289233 +H 3.17084083 4.52582536 17.36885479 +H 5.64505412 3.2260738 17.06007964 +""", +) + + +entry( + index = 633, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.97007,0.096822,-9.80653e-05,5.70394e-08,-1.40622e-11,-52373.3,52.7861], Tmin=(298.15,'K'), Tmax=(919.426,'K')), NASAPolynomial(coeffs=[3.08799,0.0574185,-3.37868e-05,1.04364e-08,-1.39174e-12,-54039.1,9.84619], Tmin=(919.426,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-438.214,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00422217,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.57739519731368 [kcal/mol] +Sf298: 86.93652489636207 [cal/(mol-K)] +O 15.21290588 9.98219095 9.98219095 +O 13.53178983 12.38051282 12.38051282 +C 13.82527971 11.62218319 11.62218319 +C 11.48954183 12.04156294 12.04156294 +C 15.23291567 11.15090183 11.15090183 +C 10.96574047 10.68088854 10.68088854 +C 13.0007388 12.07506552 12.07506552 +H 11.0619625 12.84380221 12.84380221 +H 11.19465205 12.18578501 12.18578501 +H 13.88656684 12.47567571 12.47567571 +H 13.28734156 10.83503205 10.83503205 +H 15.76828009 10.86098863 10.86098863 +H 15.78741876 11.96281448 11.96281448 +H 11.21200177 10.54817734 10.54817734 +H 11.40594462 9.85129991 9.85129991 +H 9.88248138 10.62293096 10.62293096 +H 14.93740058 10.26899946 10.26899946 +""", +) + + +entry( + index = 634, + label = "C=C(O)CCC", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.52385,0.0891614,-8.97943e-05,5.22307e-08,-1.28844e-11,-25202.4,49.5917], Tmin=(298.15,'K'), Tmax=(920.386,'K')), NASAPolynomial(coeffs=[2.82493,0.0528782,-3.06626e-05,9.40028e-09,-1.25082e-12,-26739.3,10.0062], Tmin=(920.386,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-212.109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396363,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.86775864097694 [kcal/mol] +Sf298: 81.75411130306965 [cal/(mol-K)] +O 10.29399782 10.67618316 10.67618316 +C 13.51414481 11.78007108 11.78007108 +C 12.39859372 10.87258982 10.87258982 +C 14.32139332 12.48485067 12.48485067 +C 11.18264219 11.54585802 11.54585802 +C 10.87462362 12.84524905 12.84524905 +H 13.08969572 12.51238877 12.51238877 +H 14.1912719 11.15931244 11.15931244 +H 12.04995604 10.21337047 10.21337047 +H 12.82467682 10.20918363 10.20918363 +H 15.11141726 13.1015481 13.1015481 +H 13.69303106 13.12732746 13.12732746 +H 14.79760672 11.75355592 11.75355592 +H 9.95632853 13.20326541 13.20326541 +H 11.52651221 13.56365383 13.56365383 +H 10.64322949 9.77703941 9.77703941 +""", +) + + +entry( + index = 635, + label = "CNC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.29939,0.0504402,-5.97045e-05,4.23677e-08,-1.26332e-11,-27188.8,35.322], Tmin=(298.15,'K'), Tmax=(793.466,'K')), NASAPolynomial(coeffs=[2.5283,0.026104,-1.37e-05,3.71639e-09,-4.55637e-13,-27955,13.1479], Tmin=(793.466,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.755,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215446,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.83324668030133 [kcal/mol] +Sf298: 69.45520347632205 [cal/(mol-K)] +O 13.31629376 10.01594824 10.01594824 +N 12.16973131 11.99580979 11.99580979 +C 10.83731804 11.40060724 11.40060724 +C 13.30007696 11.24101542 11.24101542 +H 10.72540803 10.7733727 10.7733727 +H 10.66570284 10.77748272 10.77748272 +H 10.09692435 12.19681037 12.19681037 +H 12.26624973 12.9980942 12.9980942 +H 14.22011215 11.85445971 11.85445971 +""", +) + + +entry( + index = 636, + label = "CCOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43609,0.0615129,-6.48136e-05,4.00915e-08,-1.05726e-11,-51605.5,40.7799], Tmin=(298.15,'K'), Tmax=(868.43,'K')), NASAPolynomial(coeffs=[2.11605,0.0359356,-2.0628e-05,6.16622e-09,-8.0479e-13,-52569.7,14.7782], Tmin=(868.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-430.49,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267163,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.14690991830173 [kcal/mol] +Sf298: 73.5067670923486 [cal/(mol-K)] +O 12.73033736 10.89516225 10.89516225 +O 13.69344649 12.79403679 12.79403679 +C 11.49166142 11.13933402 11.13933402 +C 10.54516435 12.02506746 12.02506746 +C 13.71882148 11.80462986 11.80462986 +H 11.07867939 10.14280257 10.14280257 +H 11.75033369 11.58223418 11.58223418 +H 10.32227816 11.57987033 11.57987033 +H 10.97197926 13.01665976 13.01665976 +H 9.60729465 12.13703702 12.13703702 +H 14.572513 11.49632222 11.49632222 +""", +) + + +entry( + index = 637, + label = "OCN=N", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24802,0.0503347,-6.42261e-05,4.63801e-08,-1.37289e-11,66.2823,34.9025], Tmin=(298.15,'K'), Tmax=(804.598,'K')), NASAPolynomial(coeffs=[3.29303,0.0227901,-1.28795e-05,3.83942e-09,-5.12002e-13,-825.457,9.37436], Tmin=(804.598,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-0.0886444,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189616,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.2848273053321866 [kcal/mol] +Sf298: 68.80771262882995 [cal/(mol-K)] +O 13.54942294 10.010594 10.010594 +N 11.67949682 11.44295047 11.44295047 +N 10.44303212 11.36181258 11.36181258 +C 12.3974105 10.54698369 10.54698369 +H 12.63669606 11.17168664 11.17168664 +H 11.76781096 9.70221855 9.70221855 +H 14.10115241 10.74505204 10.74505204 +H 10.05484153 10.61377124 10.61377124 +""", +) + + +entry( + index = 638, + label = "CCC#N", + molecule = """ +1 N u0 p1 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28823,0.0496068,-5.80096e-05,4.09901e-08,-1.22067e-11,3413.36,34.6586], Tmin=(298.15,'K'), Tmax=(793.984,'K')), NASAPolynomial(coeffs=[2.3909,0.0260364,-1.3485e-05,3.60902e-09,-4.37811e-13,2670.25,13.1635], Tmin=(793.984,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.6734,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215407,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.937412195966553 [kcal/mol] +Sf298: 67.8968922691563 [cal/(mol-K)] +N 14.12083139 10.07305125 10.07305125 +C 12.01569109 11.61217993 11.61217993 +C 10.69860249 10.8388962 10.8388962 +C 13.19721795 10.76503492 10.76503492 +H 12.08489983 12.43678125 12.43678125 +H 12.05426143 12.05705068 12.05705068 +H 10.64714653 10.40684022 10.40684022 +H 10.61112594 10.0318072 10.0318072 +H 9.85395576 11.51682023 11.51682023 +""", +) + + +entry( + index = 639, + label = "1Ou0p2c0{2,D}2Nu0p1c0{1,D}{3,S}{4,vdW}3Hu0p0c0{2,S}4Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,vdW} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.10702,0.0134182,-1.49409e-05,9.56342e-09,-2.62829e-12,-8399.03,2.86645], Tmin=(298.15,'K'), Tmax=(799.946,'K')), NASAPolynomial(coeffs=[2.06067,0.00864974,-5.99956e-06,2.11189e-09,-2.99571e-13,-8551.61,-1.52153], Tmin=(799.946,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-69.4958,'kJ/mol'), Cp0=(8.31671,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.077969956272986 [kcal/mol] +Sf298: 25.01422238780443 [cal/(mol-K)] +39 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01829057 1.61961326 12.57459917 +Pt 2.83836848 1.6270205 12.5817025 +Pt 5.66648683 1.627199 12.59019249 +Pt 1.4310204 4.07394742 12.57341429 +Pt 4.27755679 4.09165792 12.66353862 +Pt 7.07243638 4.08921771 12.63315442 +Pt 2.84031737 6.53332187 12.60161955 +Pt 5.67202563 6.49521986 12.68192003 +Pt 8.5036593 6.5362579 12.59370096 +Pt -0.01174917 0.05025006 14.94770996 +Pt 2.86426576 0.0485959 14.93576889 +Pt 5.67501669 0.01535231 14.94368091 +Pt 1.42778996 2.4696107 14.93305559 +Pt 4.23743254 2.4319482 14.93481516 +Pt 7.10682239 2.43771871 14.88530031 +Pt 2.80465865 4.92256001 14.93562009 +Pt 5.66401073 4.94705932 15.11791326 +Pt 8.53926159 4.91638296 14.89513093 +O 6.52764668 4.66339011 17.86150772 +N 5.62822384 4.90020616 17.05974015 +H 4.71423259 5.13437898 17.49513234 + + The two lowest frequencies, 0.0 and 77.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 640, + label = "CC(=O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.28055,0.0673695,-8.11522e-05,5.6127e-08,-1.60813e-11,-48710.8,40.3025], Tmin=(298.15,'K'), Tmax=(823.575,'K')), NASAPolynomial(coeffs=[3.77871,0.0330875,-1.87207e-05,5.59581e-09,-7.44103e-13,-49873.7,7.6151], Tmin=(823.575,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-406.106,'kJ/mol'), Cp0=(0.000344771,'J/(mol*K)'), CpInf=(0.0026716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.01432372688592 [kcal/mol] +Sf298: 76.6050878465347 [cal/(mol-K)] +O 14.46982892 11.20722685 11.20722685 +O 12.47268234 12.86465003 12.86465003 +C 13.15104575 10.75638863 10.75638863 +C 10.65916591 11.46426633 11.46426633 +C 12.10999547 11.79748629 11.79748629 +H 12.95668949 9.84031623 9.84031623 +H 13.00574772 10.49746993 10.49746993 +H 10.01376975 12.20372603 12.20372603 +H 10.47944667 11.46572564 11.46572564 +H 10.41502767 10.46336911 10.46336911 +H 14.38464093 12.10426067 12.10426067 +""", +) + + +entry( + index = 641, + label = "CCCCN", + molecule = """ +1 N u0 p1 c0 {4,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.12738,0.0772022,-6.58267e-05,3.34163e-08,-7.48232e-12,-8371.35,48.7359], Tmin=(298.15,'K'), Tmax=(973.202,'K')), NASAPolynomial(coeffs=[0.657068,0.0534234,-2.91703e-05,8.30166e-09,-1.0297e-12,-9497.05,20.9874], Tmin=(973.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-72.1742,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00396368,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.889936880917704 [kcal/mol] +Sf298: 79.26606966715089 [cal/(mol-K)] +N 10.65586645 11.55800617 11.55800617 +C 13.04322479 12.2390683 12.2390683 +C 13.84951849 11.24822671 11.24822671 +C 11.67252927 12.61878959 12.61878959 +C 15.22558003 10.93341532 10.93341532 +H 13.63082994 13.15855194 13.15855194 +H 12.89854157 11.82861455 11.82861455 +H 13.2888264 10.31403347 10.31403347 +H 13.97609554 11.66327839 11.66327839 +H 11.24501123 13.43072296 13.43072296 +H 11.81081697 13.01615448 13.01615448 +H 15.7932213 10.25525404 10.25525404 +H 15.81562077 11.84558752 11.84558752 +H 15.13070874 10.46164778 10.46164778 +H 10.48096017 11.1693954 11.1693954 +H 10.9777104 10.79020875 10.79020875 +""", +) + + +entry( + index = 642, + label = "NN=NN", + molecule = """ +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {7,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.41367,0.0558209,-7.81896e-05,5.88297e-08,-1.76252e-11,28987.1,33.8038], Tmin=(298.15,'K'), Tmax=(807.396,'K')), NASAPolynomial(coeffs=[4.85909,0.019792,-1.12573e-05,3.56648e-09,-5.14428e-13,27812.7,0.272506], Tmin=(807.396,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(240.392,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189609,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 59.942903570541134 [kcal/mol] +Sf298: 66.96880317354122 [cal/(mol-K)] +N 13.95082791 11.3464056 11.3464056 +N 10.63875947 10.47813385 10.47813385 +N 12.71995338 11.16959307 11.16959307 +N 11.86841318 10.65661124 10.65661124 +H 14.67941601 11.26158093 11.26158093 +H 14.09392175 10.71896417 10.71896417 +H 10.4959354 11.10340114 11.10340114 +H 9.90854327 10.56192933 10.56192933 +""", +) + + +entry( + index = 643, + label = "C(N=N)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.70876,0.0572928,-6.99345e-05,4.83901e-08,-1.38695e-11,4724.47,37.6455], Tmin=(298.15,'K'), Tmax=(820.596,'K')), NASAPolynomial(coeffs=[3.26822,0.0281576,-1.66761e-05,5.12131e-09,-6.87175e-13,3743.55,9.99196], Tmin=(820.596,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.4154,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215447,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.790400363442696 [kcal/mol] +Sf298: 72.69401308213259 [cal/(mol-K)] +O 10.97271399 12.27594231 12.27594231 +N 13.01530791 11.48824276 11.48824276 +N 13.82561082 12.11978129 12.11978129 +C 12.14025561 10.49760503 10.49760503 +C 10.95855757 11.15729465 11.15729465 +H 11.75999217 9.80174691 9.80174691 +H 12.68576813 9.92328925 9.92328925 +H 10.06633079 10.50368963 10.50368963 +H 13.80606688 11.82128909 11.82128909 +""", +) + + +entry( + index = 644, + label = "COCN", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22591,0.0576263,-5.96018e-05,3.71208e-08,-9.90989e-12,-21838.1,39.3141], Tmin=(298.15,'K'), Tmax=(862.008,'K')), NASAPolynomial(coeffs=[1.86979,0.0339755,-1.84375e-05,5.27791e-09,-6.728e-13,-22716.4,15.4881], Tmin=(862.008,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.906,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267212,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.13097249142273 [kcal/mol] +Sf298: 71.08220461481667 [cal/(mol-K)] +O 11.93637837 10.68594977 10.68594977 +N 10.08745302 12.02660184 12.02660184 +C 10.87524872 10.82074536 10.82074536 +C 13.04737581 11.54528939 11.54528939 +H 10.22852086 9.96666434 9.96666434 +H 11.29663041 10.73092626 10.73092626 +H 12.79991827 12.60194198 12.60194198 +H 13.43234601 11.42710942 11.42710942 +H 13.82462505 11.2569656 11.2569656 +H 9.70585114 12.18332528 12.18332528 +H 10.61008049 12.84832974 12.84832974 +""", +) + + +entry( + index = 645, + label = "C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1667,0.0590359,-7.09266e-05,4.68991e-08,-1.27162e-11,-39169.1,38.872], Tmin=(298.15,'K'), Tmax=(863.516,'K')), NASAPolynomial(coeffs=[3.45084,0.0283818,-1.76777e-05,5.7887e-09,-8.14065e-13,-40312,7.91734], Tmin=(863.516,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.895,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215442,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.57470307866915 [kcal/mol] +Sf298: 70.86991134202812 [cal/(mol-K)] +O 12.08762826 11.91209324 11.91209324 +O 10.61338943 10.14628673 10.14628673 +C 13.2061061 11.0812943 11.0812943 +C 14.41806467 11.6236671 11.6236671 +C 10.84920098 11.3271307 11.3271307 +H 12.98545497 10.02530808 10.02530808 +H 14.56352921 12.69442021 12.69442021 +H 15.28918497 10.98971767 10.98971767 +H 10.1043711 12.1285222 12.1285222 +""", +) + + +entry( + index = 646, + label = "CCCOCOC", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.01797,0.0952593,-8.31042e-05,4.3349e-08,-1.00475e-11,-46634.2,54.8032], Tmin=(298.15,'K'), Tmax=(937.403,'K')), NASAPolynomial(coeffs=[0.731474,0.0664622,-3.70294e-05,1.05853e-08,-1.31066e-12,-47899.8,22.6765], Tmin=(937.403,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-390.614,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.00473917,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.12663346335452 [kcal/mol] +Sf298: 90.57306153652159 [cal/(mol-K)] +O 14.17255945 11.4959097 11.4959097 +O 12.03654853 11.55155328 11.55155328 +C 16.50260887 11.66643394 11.66643394 +C 15.15946773 11.07616929 11.07616929 +C 17.03787636 11.11198555 11.11198555 +C 12.88633074 11.02382009 11.02382009 +C 10.67881803 11.16611074 11.16611074 +H 16.39803572 12.75475555 12.75475555 +H 17.2145855 11.46046435 11.46046435 +H 15.21116975 9.97585509 9.97585509 +H 14.87717255 11.42296541 11.42296541 +H 18.00375602 11.55837412 11.55837412 +H 17.17778117 10.02844744 10.02844744 +H 16.34819116 11.31890915 11.31890915 +H 12.86232733 9.91600346 9.91600346 +H 12.57279128 11.37067951 11.37067951 +H 10.29519536 11.52241286 11.52241286 +H 10.55955705 10.07551005 10.07551005 +H 10.10690415 11.62465364 11.62465364 +""", +) + + +entry( + index = 647, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.13579,0.0869824,-9.77574e-05,6.12368e-08,-1.58302e-11,-16739.8,46.3052], Tmin=(298.15,'K'), Tmax=(897.765,'K')), NASAPolynomial(coeffs=[4.35181,0.044715,-2.71441e-05,8.80625e-09,-1.23148e-12,-18443.5,1.55517], Tmin=(897.765,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.429,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344649,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.12037247024742 [kcal/mol] +Sf298: 77.76980890390895 [cal/(mol-K)] +O 10.64502961 13.08836587 13.08836587 +C 13.88551899 11.24938107 11.24938107 +C 12.90368004 12.35567658 12.35567658 +C 11.4702149 12.01451543 12.01451543 +C 13.32017682 13.6007851 13.6007851 +C 10.97825965 10.78949926 10.78949926 +H 13.72844657 10.83930656 10.83930656 +H 14.90702277 11.62337929 11.62337929 +H 13.78506782 10.42318963 10.42318963 +H 12.62630159 14.40026746 14.40026746 +H 14.37701163 13.83509994 13.83509994 +H 9.91039801 10.60466825 10.60466825 +H 11.62274046 9.95552187 9.95552187 +H 9.72740933 12.7889404 12.7889404 +""", +) + + +entry( + index = 648, + label = "COCOC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 N u0 p1 c0 {6,T} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,T} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18993,0.0701753,-8.74939e-05,6.21871e-08,-1.82398e-11,-26466.2,39.9105], Tmin=(298.15,'K'), Tmax=(807.826,'K')), NASAPolynomial(coeffs=[4.25847,0.0332954,-1.90163e-05,5.67736e-09,-7.52137e-13,-27669.7,5.56559], Tmin=(807.826,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-220.998,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267138,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.59805272126385 [kcal/mol] +Sf298: 78.05173970250799 [cal/(mol-K)] +O 10.97880992 10.46798492 10.46798492 +O 12.76827649 12.0376724 12.0376724 +N 14.63044273 10.4264446 10.4264446 +C 11.43898616 11.49776912 11.49776912 +C 10.58918463 10.83070995 10.83070995 +C 13.73027621 11.16990505 11.16990505 +H 10.82623808 12.40174471 12.40174471 +H 11.5939509 11.12408118 11.12408118 +H 9.87113255 11.65625073 11.65625073 +H 10.12607962 9.94297336 9.94297336 +H 11.46334438 11.11121895 11.11121895 +""", +) + + +entry( + index = 649, + label = "COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.40976,0.0697828,-8.58513e-05,5.96454e-08,-1.7035e-11,-42063.3,41.1386], Tmin=(298.15,'K'), Tmax=(828.313,'K')), NASAPolynomial(coeffs=[4.23644,0.0328593,-1.89873e-05,5.83095e-09,-7.93101e-13,-43330,5.69025], Tmin=(828.313,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-350.881,'kJ/mol'), Cp0=(0.000344734,'J/(mol*K)'), CpInf=(0.0026715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -80.73750636072938 [kcal/mol] +Sf298: 77.876143881903 [cal/(mol-K)] +O 12.60860358 11.29875417 11.29875417 +O 11.92645752 10.35695334 10.35695334 +O 14.79924496 10.588129 10.588129 +C 13.84502265 11.62501736 11.62501736 +C 10.56146272 10.765442 10.765442 +H 13.66306465 11.96173135 11.96173135 +H 14.22977838 12.43291526 12.43291526 +H 10.07781357 10.03788479 10.03788479 +H 10.45013151 11.77363396 11.77363396 +H 10.12105434 10.71106868 10.71106868 +H 14.52853563 9.90577541 9.90577541 +""", +) + + +entry( + index = 650, + label = "C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30374,0.0619025,-7.73868e-05,5.21822e-08,-1.42508e-11,-45712.8,39.1175], Tmin=(298.15,'K'), Tmax=(864.051,'K')), NASAPolynomial(coeffs=[4.16201,0.0273353,-1.73681e-05,5.86674e-09,-8.47983e-13,-47002.8,4.19171], Tmin=(864.051,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-381.34,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215416,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.50069090169555 [kcal/mol] +Sf298: 71.02038071091371 [cal/(mol-K)] +O 13.70401803 12.72353468 12.72353468 +O 14.2870008 10.54073452 10.54073452 +C 11.98254137 11.06989839 11.06989839 +C 13.4207575 11.38340189 11.38340189 +C 11.01355715 11.97897181 11.97897181 +H 11.76875612 10.00897112 10.00897112 +H 11.22894394 13.03836528 13.03836528 +H 9.97548439 11.67693831 11.67693831 +H 14.66492823 12.79927964 12.79927964 +""", +) + + +entry( + index = 651, + label = "C=C=CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97246,0.0616259,-7.93774e-05,5.58616e-08,-1.5947e-11,39745.8,37.5741], Tmin=(298.15,'K'), Tmax=(832.138,'K')), NASAPolynomial(coeffs=[4.31703,0.0265853,-1.62125e-05,5.25597e-09,-7.43186e-13,38532.7,3.74619], Tmin=(832.138,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(329.495,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215402,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 81.47299816396672 [kcal/mol] +Sf298: 71.42226645172273 [cal/(mol-K)] +N 14.00047196 12.21512191 12.21512191 +N 15.15272589 11.69975326 11.69975326 +C 12.97078349 11.25412465 11.25412465 +C 10.45101648 11.96624924 11.96624924 +C 11.70489937 11.62253792 11.62253792 +H 13.26753595 10.21933352 10.21933352 +H 9.88604637 11.97332433 11.97332433 +H 9.93127647 12.262969 12.262969 +H 15.81927673 12.47734853 12.47734853 +""", +) + + +entry( + index = 652, + label = "CC(O)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {5,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3313,0.0908037,-9.54677e-05,5.82364e-08,-1.50065e-11,-52572.1,50.2013], Tmin=(298.15,'K'), Tmax=(890.842,'K')), NASAPolynomial(coeffs=[3.35765,0.0517882,-2.97715e-05,9.07096e-09,-1.20865e-12,-54120.2,9.28669], Tmin=(890.842,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-439.438,'kJ/mol'), Cp0=(0.0003448,'J/(mol*K)'), CpInf=(0.00396482,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -101.07602384964525 [kcal/mol] +Sf298: 85.71428198348642 [cal/(mol-K)] +O 11.72352336 10.6797145 10.6797145 +O 15.77937484 11.71546714 11.71546714 +C 12.01736758 11.32989757 11.32989757 +C 13.36975315 12.01995805 12.01995805 +C 14.50276433 11.05675277 11.05675277 +C 10.90570328 12.30417109 12.30417109 +H 12.11121551 10.56024999 10.56024999 +H 13.61151341 12.5258547 12.5258547 +H 13.29147312 12.79182942 12.79182942 +H 14.33562612 10.62460676 10.62460676 +H 14.54539865 10.23347288 10.23347288 +H 9.95188395 11.78024265 11.78024265 +H 10.78953337 13.07447936 13.07447936 +H 11.13303447 12.78964751 12.78964751 +H 10.86258548 10.24883684 10.24883684 +H 15.9996269 12.0614317 12.0614317 +""", +) + + +entry( + index = 653, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 654, + label = "CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.26771,0.0781074,-6.15961e-05,2.90653e-08,-6.18071e-12,-15145.4,48.5947], Tmin=(298.15,'K'), Tmax=(996.428,'K')), NASAPolynomial(coeffs=[-0.172087,0.0576492,-3.07947e-05,8.4547e-09,-1.0089e-12,-16160.7,24.0302], Tmin=(996.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-128.615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422227,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.296250835051204 [kcal/mol] +Sf298: 78.23494288496201 [cal/(mol-K)] +C 12.03282434 11.9534297 11.9534297 +C 13.39017598 11.60769772 11.60769772 +C 11.63720567 13.4209206 13.4209206 +C 10.93315958 11.01764739 11.01764739 +C 14.58094054 12.40415154 12.40415154 +H 12.13039104 11.78452048 11.78452048 +H 13.58047215 10.53988913 10.53988913 +H 13.31504383 11.7476196 11.7476196 +H 14.5174918 13.46321582 13.46321582 +H 15.52106549 12.02366427 12.02366427 +H 14.63470198 12.32714843 12.32714843 +H 12.34502302 14.1092093 14.1092093 +H 11.58985045 13.66206943 13.66206943 +H 10.65245381 13.62311089 13.62311089 +H 11.18413736 9.96965807 9.96965807 +H 9.97544715 11.22380513 11.22380513 +H 10.7933193 11.14337254 11.14337254 +""", +) + + +entry( + index = 655, + label = "CC=CON", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.64793,0.0716836,-8.43888e-05,5.73354e-08,-1.6169e-11,-572.163,42.3374], Tmin=(298.15,'K'), Tmax=(835.122,'K')), NASAPolynomial(coeffs=[3.82885,0.0358723,-2.00673e-05,5.98908e-09,-7.9826e-13,-1820.98,7.61329], Tmin=(835.122,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-6.06994,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00292977,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.7580372040919003 [kcal/mol] +Sf298: 78.7795808601228 [cal/(mol-K)] +O 13.74221966 12.11017304 12.11017304 +N 15.19703245 11.94896096 11.94896096 +C 10.82428325 12.05974675 12.05974675 +C 11.81577078 11.02202559 11.02202559 +C 13.13519308 11.05468688 11.05468688 +H 11.30499209 12.87607976 12.87607976 +H 10.29178895 12.48269082 12.48269082 +H 10.0642034 11.62223404 11.62223404 +H 11.44437075 10.14602015 10.14602015 +H 13.82035578 10.28299009 10.28299009 +H 15.44276139 12.11446438 12.11446438 +H 15.51084662 12.78335709 12.78335709 +""", +) + + +entry( + index = 656, + label = "NC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70666,0.0511508,-7.79054e-05,6.309e-08,-2.01579e-11,-6600.22,31.348], Tmin=(298.15,'K'), Tmax=(765.985,'K')), NASAPolynomial(coeffs=[5.12011,0.0154956,-8.07206e-06,2.30183e-09,-3.14913e-13,-7645.89,0.233775], Tmin=(765.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-55.0109,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163738,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.750615028739334 [kcal/mol] +Sf298: 67.41698814416998 [cal/(mol-K)] +O 14.02443418 10.1099289 10.1099289 +N 10.6270235 10.52860565 10.52860565 +C 11.83693381 11.30189959 11.30189959 +C 12.9928227 10.66228809 10.66228809 +H 11.88103664 12.3851458 12.3851458 +H 10.09350621 10.63837403 10.63837403 +H 10.0354598 10.78675534 10.78675534 +""", +) + + +entry( + index = 657, + label = "C=C(O)C(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.71467,0.0865845,-0.000110631,7.50202e-08,-2.0406e-11,-35647.3,43.8349], Tmin=(298.15,'K'), Tmax=(871.413,'K')), NASAPolynomial(coeffs=[6.36944,0.0357124,-2.30742e-05,8.04458e-09,-1.19388e-12,-37579.3,-8.11542], Tmin=(871.413,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-298.233,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.65510068175857 [kcal/mol] +Sf298: 76.48048760507672 [cal/(mol-K)] +O 13.62400118 10.58503245 10.58503245 +O 11.36136075 10.94979363 10.94979363 +C 13.2151839 10.62135417 10.62135417 +C 11.76837122 10.88233017 10.88233017 +C 14.04599888 10.43174619 10.43174619 +C 10.93503868 11.02961678 11.02961678 +H 13.67962587 10.46149528 10.46149528 +H 15.10012833 10.23737297 10.23737297 +H 9.87785455 11.21422539 11.21422539 +H 11.29893363 10.96269296 10.96269296 +H 14.56816021 10.38184693 10.38184693 +H 10.40932619 11.11147982 11.11147982 +""", +) + + +entry( + index = 658, + label = "OCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.27321,0.058382,-6.58182e-05,4.23448e-08,-1.13203e-11,-47036.5,39.1054], Tmin=(298.15,'K'), Tmax=(872.045,'K')), NASAPolynomial(coeffs=[2.84011,0.0303382,-1.7576e-05,5.46103e-09,-7.45412e-13,-48102.7,10.4497], Tmin=(872.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-392.43,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.2567154041632 [kcal/mol] +Sf298: 70.11699704471779 [cal/(mol-K)] +O 9.92397441 11.97803271 11.97803271 +O 12.73031848 12.66702214 12.66702214 +C 10.8895485 11.05544967 11.05544967 +C 12.29148871 11.34343201 11.34343201 +H 10.89294522 11.06337189 11.06337189 +H 10.57068952 10.0613993 10.0613993 +H 12.29342656 11.33225868 11.33225868 +H 12.99339488 10.57990522 10.57990522 +H 10.30047834 12.86372892 12.86372892 +H 12.95676191 12.66032641 12.66032641 +""", +) + + +entry( + index = 659, + label = "C=CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99726,0.0685366,-7.80849e-05,4.9382e-08,-1.28591e-11,-13579.6,41.8471], Tmin=(298.15,'K'), Tmax=(893.092,'K')), NASAPolynomial(coeffs=[3.56573,0.0346627,-2.11908e-05,6.91149e-09,-9.70265e-13,-14930.5,6.21529], Tmin=(893.092,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.63,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267149,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.49259463646047 [kcal/mol] +Sf298: 72.4165275102293 [cal/(mol-K)] +O 10.09351433 10.9030043 10.9030043 +C 12.50002339 11.10635353 11.10635353 +C 13.68630738 11.92965621 11.92965621 +C 11.25778371 11.61656949 11.61656949 +C 14.94798667 11.47450344 11.47450344 +H 12.63396421 10.02553199 10.02553199 +H 13.52436724 13.00496859 13.00496859 +H 11.06006493 12.68119359 12.68119359 +H 15.17256521 10.41365918 10.41365918 +H 15.78916901 12.15284274 12.15284274 +H 10.2977749 9.95635148 9.95635148 +""", +) + + +entry( + index = 660, + label = "CCC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 C u0 p0 c0 {2,D} {4,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.00322,0.0884255,-9.4672e-05,5.84936e-08,-1.5286e-11,-46473.5,48.7441], Tmin=(298.15,'K'), Tmax=(877.301,'K')), NASAPolynomial(coeffs=[3.32913,0.0504291,-2.96968e-05,9.11145e-09,-1.21181e-12,-47935.3,9.63726], Tmin=(877.301,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-388.497,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00370595,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.95767314329616 [kcal/mol] +Sf298: 85.19809579443552 [cal/(mol-K)] +O 13.08478044 11.79948898 11.79948898 +O 16.39258192 11.2160971 11.2160971 +C 12.03650565 11.15302657 11.15302657 +C 14.34648755 12.39492061 12.39492061 +C 10.63211682 11.5804225 11.5804225 +C 13.13434656 11.78704335 11.78704335 +C 15.61836631 11.63001773 11.63001773 +H 12.14612923 10.06718289 10.06718289 +H 12.19229216 11.37306396 11.37306396 +H 14.4682328 13.40638382 13.40638382 +H 14.23460654 12.44202966 12.44202966 +H 10.48575747 11.37206155 11.37206155 +H 10.47981124 12.64984326 12.64984326 +H 9.8733282 11.04120655 11.04120655 +H 15.78521557 11.46652098 11.46652098 +""", +) + + +entry( + index = 661, + label = "CCC=CO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.29167,0.0717911,-7.36929e-05,4.40541e-08,-1.11794e-11,-22192.4,43.9049], Tmin=(298.15,'K'), Tmax=(899.505,'K')), NASAPolynomial(coeffs=[2.39621,0.0420536,-2.41077e-05,7.30753e-09,-9.67369e-13,-23395.6,12.3474], Tmin=(899.505,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.433,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318857,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.437373604820756 [kcal/mol] +Sf298: 75.40062589694206 [cal/(mol-K)] +O 10.53779134 12.80020119 12.80020119 +C 13.91295142 11.0467498 11.0467498 +C 14.82317818 12.02943745 12.02943745 +C 12.44530182 11.39229313 11.39229313 +C 11.87706808 12.47648629 12.47648629 +H 14.27383109 10.93762576 10.93762576 +H 14.02596013 10.05052591 10.05052591 +H 15.85689907 11.68001913 11.68001913 +H 14.79493945 13.02278439 13.02278439 +H 14.53265394 12.13153949 12.13153949 +H 11.80666693 10.67820984 10.67820984 +H 12.42351148 13.24007086 13.24007086 +H 10.06278267 12.11799141 12.11799141 +""", +) + + +entry( + index = 662, + label = "OCOC=N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63861,0.0641414,-7.51173e-05,4.84232e-08,-1.27993e-11,-39100,41.1363], Tmin=(298.15,'K'), Tmax=(882.925,'K')), NASAPolynomial(coeffs=[3.59199,0.0313884,-1.94808e-05,6.41964e-09,-9.07643e-13,-40377,7.15216], Tmin=(882.925,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-326.61,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241292,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.33387365204464 [kcal/mol] +Sf298: 72.70691084298745 [cal/(mol-K)] +O 11.95092564 10.24444422 10.24444422 +O 10.63278667 12.1091924 12.1091924 +N 13.69017768 11.90232856 11.90232856 +C 10.88462732 11.15471475 11.15471475 +C 13.24630055 10.72685026 10.72685026 +H 11.13503382 11.7187872 11.7187872 +H 10.02748439 10.50297447 10.50297447 +H 13.9222591 9.8865792 9.8865792 +H 10.25678121 11.66090514 11.66090514 +H 12.96199751 12.61224474 12.61224474 +""", +) + + +entry( + index = 663, + label = "C=C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46137,0.0749222,-0.000101684,7.33832e-08,-2.12213e-11,22836.5,40.3251], Tmin=(298.15,'K'), Tmax=(826.826,'K')), NASAPolynomial(coeffs=[6.03688,0.0289719,-1.83231e-05,6.16959e-09,-8.98611e-13,21265.8,-3.69225], Tmin=(826.826,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(188.839,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241291,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 48.42708514301971 [kcal/mol] +Sf298: 77.54622597406019 [cal/(mol-K)] +O 9.63934822 10.78075873 10.78075873 +N 11.36778779 11.66766202 11.66766202 +N 10.01478009 11.59826332 11.59826332 +C 12.3181781 10.89842005 10.89842005 +C 14.89416377 11.15953643 11.15953643 +C 13.60906535 11.02008638 11.02008638 +H 11.65031578 12.34603654 12.34603654 +H 11.87437862 10.2027245 10.2027245 +H 15.47716133 11.86516747 11.86516747 +H 15.43291737 10.57829879 10.57829879 +""", +) + + +entry( + index = 664, + label = "NON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43957,0.0562091,-7.79211e-05,5.81633e-08,-1.73488e-11,16607.4,34.8448], Tmin=(298.15,'K'), Tmax=(808.402,'K')), NASAPolynomial(coeffs=[4.7384,0.0206962,-1.20337e-05,3.83374e-09,-5.49139e-13,15446.7,1.74116], Tmin=(808.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(137.446,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189552,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.3630265345121 [kcal/mol] +Sf298: 68.98712351863962 [cal/(mol-K)] +O 13.33440338 10.21346574 10.21346574 +N 13.66994443 11.48210669 11.48210669 +N 11.98899383 9.84702066 9.84702066 +C 11.15057195 10.57911238 10.57911238 +H 14.37365349 11.16057723 11.16057723 +H 14.17717791 11.98407127 11.98407127 +H 10.12802756 10.22366686 10.22366686 +H 11.41125688 11.49563143 11.49563143 +""", +) + + +entry( + index = 665, + label = "O=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.75287,0.0662664,-9.64915e-05,7.23761e-08,-2.1479e-11,-64818.1,37.1454], Tmin=(298.15,'K'), Tmax=(811.906,'K')), NASAPolynomial(coeffs=[6.24994,0.0219148,-1.45561e-05,5.10148e-09,-7.65067e-13,-66280.1,-4.41255], Tmin=(811.906,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-539.562,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189613,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -126.01802089469709 [kcal/mol] +Sf298: 74.56213412715539 [cal/(mol-K)] +O 13.43115923 12.35560209 12.35560209 +O 13.82035719 10.11495902 10.11495902 +O 10.07990584 12.88409593 12.88409593 +C 13.0361369 11.04115562 11.04115562 +C 11.57970426 10.90641366 10.90641366 +C 10.77876599 11.95828594 11.95828594 +H 11.14415638 9.92055835 9.92055835 +H 14.40218924 12.3519923 12.3519923 +""", +) + + +entry( + index = 666, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.14851,0.0298351,-4.42356e-05,3.50443e-08,-1.11231e-11,4279.13,-1.28149], Tmin=(298.15,'K'), Tmax=(751.194,'K')), NASAPolynomial(coeffs=[3.25517,0.0117113,-8.0461e-06,2.92753e-09,-4.34693e-13,3767.76,-16.7286], Tmin=(751.194,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.1396,'kJ/mol'), Cp0=(2.66331e-07,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.3995814140156 [kcal/mol] +Sf298: 10.107649811044203 [cal/(mol-K)] +40 +Pt -0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00061585 1.65991881 12.65089865 +Pt 2.86384246 1.65335722 12.63134563 +Pt 5.67965778 1.65782362 12.62382845 +Pt 1.43247642 4.09082811 12.5829725 +Pt 4.27568605 4.08966411 12.62373401 +Pt 7.08354024 4.08967198 12.63019906 +Pt 2.85562151 6.55251401 12.57909489 +Pt 5.68473866 6.5263294 12.65081104 +Pt 8.5059351 6.55087371 12.58300773 +Pt 0.04810786 0.02772898 14.94533943 +Pt 2.88552856 0.03365191 14.95387771 +Pt 5.70605254 -0.00908839 14.8973314 +Pt 1.47199861 2.48191667 14.95383146 +Pt 4.21875812 2.43554422 15.0639804 +Pt 7.21232066 2.41276033 15.06568407 +Pt 2.84536481 4.94587331 14.89712568 +Pt 5.69564818 5.03898463 15.06604545 +Pt 8.55404404 4.93853296 14.89691166 +N 5.77126663 3.33165014 17.50387566 +N 5.74115035 3.31494072 16.12718136 +H 5.85016272 2.39557858 17.89488372 +H 4.99905243 3.86678883 17.8947265 +""", +) + + +entry( + index = 667, + label = "NNC(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91203,0.0751904,-9.66691e-05,6.71379e-08,-1.87468e-11,-3693.31,41.0323], Tmin=(298.15,'K'), Tmax=(853.528,'K')), NASAPolynomial(coeffs=[5.54493,0.0308648,-1.87598e-05,6.2765e-09,-9.17834e-13,-5307.44,-3.09294], Tmin=(853.528,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.1418,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267111,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.470575201473054 [kcal/mol] +Sf298: 74.35101499092856 [cal/(mol-K)] +O 11.34626762 13.0374922 13.0374922 +N 12.40653186 11.02644554 11.02644554 +N 13.70237178 11.57845859 11.57845859 +C 11.48703249 11.90840488 11.90840488 +C 10.76502046 11.63261496 11.63261496 +H 12.42585647 10.1452063 10.1452063 +H 14.33759076 11.403319 11.403319 +H 14.0667306 11.1152233 11.1152233 +H 9.91486116 12.23736745 12.23736745 +H 10.98619915 10.76140894 10.76140894 +H 10.82437387 13.67442087 13.67442087 +""", +) + + +entry( + index = 668, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54809,0.0443381,-4.35104e-05,2.61601e-08,-6.84329e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.428,'K')), NASAPolynomial(coeffs=[1.08337,0.0276483,-1.47465e-05,4.12749e-09,-5.14602e-13,655.66,17.8202], Tmin=(870.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866501 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 669, + label = "ONN=C", + molecule = """ +1 O u0 p2 c0 {2,S} {8,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72776,0.0555441,-7.36023e-05,5.23279e-08,-1.49168e-11,8814.84,35.6655], Tmin=(298.15,'K'), Tmax=(838.716,'K')), NASAPolynomial(coeffs=[4.32898,0.0218886,-1.34104e-05,4.48274e-09,-6.55145e-13,7631.13,2.86203], Tmin=(838.716,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.3797,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189578,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 19.70340604929138 [kcal/mol] +Sf298: 67.2498468473762 [cal/(mol-K)] +O 10.47784683 11.31098025 11.31098025 +N 11.61517921 12.26099182 12.26099182 +N 12.85532977 11.69890591 11.69890591 +C 13.05105794 10.50873657 10.50873657 +H 11.5138347 12.76284795 12.76284795 +H 12.25335544 9.83723953 9.83723953 +H 14.07941628 10.17315906 10.17315906 +H 10.04297249 11.50633488 11.50633488 +""", +) + + +entry( + index = 670, + label = "C=NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56398,0.0673605,-8.3806e-05,5.67978e-08,-1.56226e-11,-8477.74,39.6654], Tmin=(298.15,'K'), Tmax=(858.941,'K')), NASAPolynomial(coeffs=[4.4585,0.0299998,-1.85602e-05,6.15612e-09,-8.82704e-13,-9855.87,2.18159], Tmin=(858.941,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.8335,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241314,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.275085191132783 [kcal/mol] +Sf298: 71.90417813313384 [cal/(mol-K)] +O 10.92322321 12.90902499 12.90902499 +N 13.02971249 12.24702841 12.24702841 +C 11.69467288 11.86581444 11.86581444 +C 11.15662075 10.66509443 10.66509443 +C 13.9932544 11.48217646 11.48217646 +H 11.77284331 9.86435103 9.86435103 +H 10.09297383 10.50523581 10.50523581 +H 13.85125472 10.51982275 10.51982275 +H 15.0092391 11.79710297 11.79710297 +H 11.48723214 13.69654995 13.69654995 +""", +) + + +entry( + index = 671, + label = "C=COCCC", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.47341,0.0850071,-7.96756e-05,4.3452e-08,-1.02071e-11,-21472.7,50.4887], Tmin=(298.15,'K'), Tmax=(947.618,'K')), NASAPolynomial(coeffs=[1.78123,0.0543868,-3.121e-05,9.3582e-09,-1.21316e-12,-22847.7,15.8791], Tmin=(947.618,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-181.188,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00396471,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.64726646557277 [kcal/mol] +Sf298: 82.39698082592743 [cal/(mol-K)] +O 13.12130767 10.95800931 10.95800931 +C 15.33229502 11.81298528 11.81298528 +C 13.87815532 11.87582267 11.87582267 +C 16.23620601 12.69704702 12.69704702 +C 11.78904078 10.83339329 10.83339329 +C 11.05514647 11.47076212 11.47076212 +H 15.39825964 12.11469836 12.11469836 +H 15.66798202 10.77274111 10.77274111 +H 13.77721648 11.58777857 11.58777857 +H 13.47046538 12.88781043 12.88781043 +H 16.21389712 12.38398843 12.38398843 +H 15.93286129 13.74609094 13.74609094 +H 17.27198597 12.63804466 12.63804466 +H 11.35700032 10.10098579 10.10098579 +H 11.45409242 12.20361945 12.20361945 +H 10.00128507 11.2428322 11.2428322 +""", +) + + +entry( + index = 672, + label = "ON=CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {2,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.46174,0.0582302,-8.01119e-05,5.92513e-08,-1.76166e-11,-19416.9,35.8499], Tmin=(298.15,'K'), Tmax=(806.045,'K')), NASAPolynomial(coeffs=[4.70574,0.0226632,-1.39271e-05,4.51348e-09,-6.40146e-13,-20572.4,2.81609], Tmin=(806.045,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-162.048,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189594,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.09376581290813 [kcal/mol] +Sf298: 71.75520352677587 [cal/(mol-K)] +O 14.21987295 11.45012966 11.45012966 +O 10.18345487 12.42697624 12.42697624 +N 12.94154552 11.95249378 11.95249378 +C 12.08579197 11.0002762 11.0002762 +C 10.65879173 11.31406044 11.31406044 +H 12.37994155 9.9538 9.9538 +H 10.0257774 10.40635321 10.40635321 +H 14.75305256 12.25553134 12.25553134 +""", +) + + +entry( + index = 673, + label = "CC(=C)N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24297,0.0640809,-7.78921e-05,5.30377e-08,-1.48519e-11,6552.06,38.9084], Tmin=(298.15,'K'), Tmax=(840.904,'K')), NASAPolynomial(coeffs=[3.78803,0.030636,-1.82334e-05,5.74049e-09,-7.90528e-13,5369.58,6.20624], Tmin=(840.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.3234,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241307,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.582592792594555 [kcal/mol] +Sf298: 72.55105071095038 [cal/(mol-K)] +O 10.77645792 13.69973668 13.69973668 +N 11.93036557 13.2623902 13.2623902 +C 10.7667113 10.99796135 10.99796135 +C 12.01543449 11.81941922 11.81941922 +C 13.28334195 11.37115933 11.37115933 +H 10.15299035 11.1582611 11.1582611 +H 11.00120196 9.93800681 9.93800681 +H 10.15715276 11.30266022 11.30266022 +H 13.51905551 10.31662026 10.31662026 +H 14.0997502 12.07990182 12.07990182 +""", +) + + +entry( + index = 674, + label = "NCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.97938,0.0767796,-9.76314e-05,6.70169e-08,-1.85904e-11,-76237.3,43.4116], Tmin=(298.15,'K'), Tmax=(854.204,'K')), NASAPolynomial(coeffs=[5.37978,0.0329473,-2.06507e-05,6.92889e-09,-1.00209e-12,-77836,-0.264841], Tmin=(854.204,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-635.328,'kJ/mol'), Cp0=(0.000344721,'J/(mol*K)'), CpInf=(0.00267149,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.54722603856055 [kcal/mol] +Sf298: 79.17119627871615 [cal/(mol-K)] +O 12.72662051 11.81805713 11.81805713 +O 14.91112663 11.99883848 11.99883848 +O 13.98912262 9.90986848 9.90986848 +N 10.32767361 11.7906829 11.7906829 +C 11.47355373 10.97323459 10.97323459 +C 13.86840184 11.12123123 11.12123123 +H 11.54966782 10.34777534 10.34777534 +H 11.49031741 10.35755712 10.35755712 +H 10.27337028 12.3518075 12.3518075 +H 10.2334611 12.38600698 12.38600698 +H 15.7126177 11.45366039 11.45366039 +""", +) + + +entry( + index = 675, + label = "O=C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {7,D} {8,S} +7 C u0 p0 c0 {4,D} {6,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03126,0.078738,-0.000118303,9.06241e-08,-2.73454e-11,-76531.3,39.1251], Tmin=(298.15,'K'), Tmax=(801.487,'K')), NASAPolynomial(coeffs=[7.89636,0.0242018,-1.62381e-05,5.72858e-09,-8.6503e-13,-78283,-11.1764], Tmin=(801.487,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-636.859,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.0021548,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.67534771613222 [kcal/mol] +Sf298: 81.10230754746985 [cal/(mol-K)] +O 12.68107851 10.94134342 10.94134342 +O 14.79805323 11.45842362 11.45842362 +O 13.45941479 12.1477084 12.1477084 +O 9.84659698 12.81144702 12.81144702 +C 13.63010554 11.57680269 11.57680269 +C 11.38797473 10.85379849 10.85379849 +C 10.57895619 11.89788122 11.89788122 +H 11.08114483 9.91235083 9.91235083 +H 15.46233674 11.92834299 11.92834299 +""", +) + + +entry( + index = 676, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 677, + label = "C=C(O)C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 C u0 p0 c0 {3,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1754,0.0620672,-7.86874e-05,5.40381e-08,-1.50378e-11,-39262.2,38.2933], Tmin=(298.15,'K'), Tmax=(850.304,'K')), NASAPolynomial(coeffs=[4.25816,0.0270946,-1.69864e-05,5.65738e-09,-8.11745e-13,-40526.2,3.63693], Tmin=(850.304,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-327.585,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215454,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.60757249924231 [kcal/mol] +Sf298: 70.84786958500581 [cal/(mol-K)] +O 12.27816104 13.44323989 13.44323989 +O 14.15174366 11.52845408 11.52845408 +C 11.9290864 12.13812503 12.13812503 +C 13.01509175 11.16359631 11.16359631 +C 10.68295536 11.734463 11.734463 +H 12.74725197 10.09666945 10.09666945 +H 9.87487831 12.43353429 12.43353429 +H 10.47652283 10.67737422 10.67737422 +H 13.22725441 13.45015936 13.45015936 +""", +) + + +entry( + index = 678, + label = "CN=NC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 N u0 p1 c0 {3,D} {6,S} +3 N u0 p1 c0 {2,D} {7,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.56009,0.0904457,-0.0001039,6.9476e-08,-1.94992e-11,-7548.99,47.6198], Tmin=(298.15,'K'), Tmax=(831.956,'K')), NASAPolynomial(coeffs=[4.27108,0.0479865,-2.73481e-05,8.13384e-09,-1.06634e-12,-9018.44,6.63907], Tmin=(831.956,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-64.3936,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00370453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.288611206213531 [kcal/mol] +Sf298: 88.53878648930795 [cal/(mol-K)] +O 12.17264679 13.7988139 13.7988139 +N 14.34430281 12.10360594 12.10360594 +N 13.59524184 12.02479518 12.02479518 +C 11.21425247 11.84869339 11.84869339 +C 10.81517878 10.65748983 10.65748983 +C 15.65888808 11.48271791 11.48271791 +C 12.30746029 12.68768837 12.68768837 +H 10.36176581 12.50914359 12.50914359 +H 11.56550204 11.4831735 11.4831735 +H 10.51124217 11.00296253 11.00296253 +H 9.97424538 10.12773954 10.12773954 +H 11.63975719 9.95448788 9.95448788 +H 15.75762689 11.04568233 11.04568233 +H 15.79656088 10.72788925 10.72788925 +H 16.41283727 12.25652453 12.25652453 +""", +) + + +entry( + index = 679, + label = "CC(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {15,S} +2 O u0 p2 c0 {4,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29568,0.0935982,-0.000102929,6.52577e-08,-1.73153e-11,-54689.9,48.2467], Tmin=(298.15,'K'), Tmax=(874.428,'K')), NASAPolynomial(coeffs=[4.12621,0.0504959,-2.89866e-05,8.8807e-09,-1.19617e-12,-56337.5,4.05629], Tmin=(874.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-456.924,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396384,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -105.12218023064462 [kcal/mol] +Sf298: 83.34383029603826 [cal/(mol-K)] +O 13.12901692 10.87338128 10.87338128 +O 11.75543844 13.13376908 13.13376908 +C 13.26130148 11.23854389 11.23854389 +C 11.9478197 11.95134763 11.95134763 +C 14.49798341 12.09673198 12.09673198 +C 10.72865399 11.03101435 11.03101435 +H 13.33106323 10.32083118 10.32083118 +H 12.05696494 12.32184333 12.32184333 +H 14.59542228 12.3249703 12.3249703 +H 14.43517151 13.0374074 13.0374074 +H 15.4054897 11.56728216 11.56728216 +H 10.8452726 10.1802698 10.1802698 +H 9.83529449 11.58399477 11.58399477 +H 10.58576862 10.6461854 10.6461854 +H 13.99550847 10.60085546 10.60085546 +H 11.805686 12.8550713 12.8550713 +""", +) + + +entry( + index = 680, + label = "C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22074,0.0594205,-6.90146e-05,4.56332e-08,-1.24712e-11,-21822.6,38.0874], Tmin=(298.15,'K'), Tmax=(859.018,'K')), NASAPolynomial(coeffs=[3.17514,0.0296352,-1.69988e-05,5.2607e-09,-7.20421e-13,-22921.3,8.20358], Tmin=(859.018,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-182.709,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241285,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.072957874112085 [kcal/mol] +Sf298: 69.07416305773681 [cal/(mol-K)] +O 12.41627602 13.09242642 13.09242642 +C 10.69508307 11.35875225 11.35875225 +C 12.14103256 11.73990231 11.73990231 +C 13.14935262 10.89270329 10.89270329 +H 10.09190609 11.84575069 11.84575069 +H 10.29372346 11.66037595 11.66037595 +H 10.56807639 10.28187204 10.28187204 +H 14.16666272 11.24792474 11.24792474 +H 12.96178703 9.83433045 9.83433045 +H 11.59312224 13.5755712 13.5755712 +""", +) + + +entry( + index = 681, + label = "CNC(=C)C", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {12,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42976,0.0743345,-7.41842e-05,4.3954e-08,-1.11722e-11,2025.91,44.2194], Tmin=(298.15,'K'), Tmax=(894.922,'K')), NASAPolynomial(coeffs=[2.12202,0.0450497,-2.50984e-05,7.3871e-09,-9.56903e-13,853.268,13.3384], Tmin=(894.922,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.8711,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344669,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.822988170857188 [kcal/mol] +Sf298: 75.9234933876136 [cal/(mol-K)] +N 12.58101379 11.89634188 11.89634188 +C 11.64736457 13.03946681 13.03946681 +C 13.96415029 12.22317048 12.22317048 +C 11.56692704 11.91763472 11.91763472 +C 10.54443811 11.03956631 11.03956631 +H 14.05214104 13.27335458 13.27335458 +H 14.58585012 12.06500002 12.06500002 +H 14.36585936 11.61104379 11.61104379 +H 10.76343802 13.04109111 13.04109111 +H 12.52555369 12.94476467 12.94476467 +H 11.71741818 14.00790365 14.00790365 +H 12.51988663 11.07968368 11.07968368 +H 9.72104217 11.13915531 11.13915531 +H 10.49752876 10.22665353 10.22665353 +""", +) + + +entry( + index = 682, + label = "CC=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57967,0.0541426,-6.64696e-05,4.69022e-08,-1.36437e-11,13651.3,35.5325], Tmin=(298.15,'K'), Tmax=(816.377,'K')), NASAPolynomial(coeffs=[3.23738,0.0256408,-1.41006e-05,4.13685e-09,-5.47601e-13,12701.6,8.64878], Tmin=(816.377,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(112.672,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.383559814578977 [kcal/mol] +Sf298: 68.37154819532086 [cal/(mol-K)] +N 14.47630442 11.09167243 11.09167243 +C 10.92392357 10.90928772 10.90928772 +C 12.11455632 11.83655963 11.83655963 +C 13.34716657 11.44064912 11.44064912 +H 11.21491729 9.88543058 9.88543058 +H 10.45618722 10.90856408 10.90856408 +H 10.16571233 11.22279015 11.22279015 +H 11.96424646 12.89470825 12.89470825 +H 15.10578603 10.80599506 10.80599506 +""", +) + + +entry( + index = 683, + label = "CC=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {2,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15307,0.0765935,-8.98659e-05,5.8897e-08,-1.59219e-11,-50510.4,44.0881], Tmin=(298.15,'K'), Tmax=(864.348,'K')), NASAPolynomial(coeffs=[4.15975,0.0381223,-2.31e-05,7.39895e-09,-1.02633e-12,-51947.4,5.19573], Tmin=(864.348,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-421.601,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292979,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.43517665190433 [kcal/mol] +Sf298: 78.99247940559103 [cal/(mol-K)] +O 14.69589004 10.10879293 10.10879293 +O 14.82782445 11.78482966 11.78482966 +C 10.43461089 11.6847511 11.6847511 +C 11.92418533 11.71218204 11.71218204 +C 12.67071277 10.93207686 10.93207686 +C 14.14348789 11.02460202 11.02460202 +H 10.00304768 10.96135521 10.96135521 +H 10.10297623 11.43740918 11.43740918 +H 10.02125253 12.6740611 12.6740611 +H 12.43941313 12.41874356 12.41874356 +H 12.22613953 10.20303854 10.20303854 +H 15.65908597 10.22530358 10.22530358 +""", +) + + +entry( + index = 684, + label = "C=C=C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69701,0.0503197,-7.53769e-05,6.06492e-08,-1.93488e-11,30901.8,30.7479], Tmin=(298.15,'K'), Tmax=(765.129,'K')), NASAPolynomial(coeffs=[4.8223,0.0162377,-8.56104e-06,2.43206e-09,-3.26875e-13,29904.1,1.04126], Tmin=(765.129,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(256.781,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163722,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.74149228354325 [kcal/mol] +Sf298: 66.02521464835536 [cal/(mol-K)] +N 14.51774158 10.10547461 10.10547461 +C 10.7352804 10.59203069 10.59203069 +C 12.03347872 10.41956058 10.41956058 +C 13.30419912 10.34690941 10.34690941 +H 10.01515191 9.87365433 9.87365433 +H 10.31932204 11.46566043 11.46566043 +H 15.13571672 10.81760057 10.81760057 +""", +) + + +entry( + index = 685, + label = "CNC=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66018,0.0696903,-7.92472e-05,5.25092e-08,-1.45577e-11,20024.2,40.909], Tmin=(298.15,'K'), Tmax=(844.043,'K')), NASAPolynomial(coeffs=[3.31519,0.0366271,-2.04776e-05,6.08129e-09,-8.03519e-13,18846.9,8.4409], Tmin=(844.043,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(165.108,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 42.57687603923772 [kcal/mol] +Sf298: 74.99736411369067 [cal/(mol-K)] +N 11.69734598 11.00024187 11.00024187 +C 11.15681184 12.34929687 12.34929687 +C 13.08979854 10.84076131 10.84076131 +C 14.92830215 12.69194449 12.69194449 +C 13.99516474 11.79360855 11.79360855 +H 11.47194403 12.93858393 12.93858393 +H 11.50158038 12.86956874 12.86956874 +H 10.06890079 12.29866672 12.29866672 +H 11.2111016 10.31408885 10.31408885 +H 13.41564041 9.8073172 9.8073172 +H 15.26494768 12.9750464 12.9750464 +H 15.41630402 13.20011796 13.20011796 +""", +) + + +entry( + index = 686, + label = "ONNO", + molecule = """ +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60312,0.0570097,-7.87999e-05,5.80098e-08,-1.70085e-11,270.345,35.5742], Tmin=(298.15,'K'), Tmax=(821.586,'K')), NASAPolynomial(coeffs=[4.87451,0.0206057,-1.23389e-05,4.08356e-09,-6.0007e-13,-958.419,0.968116], Tmin=(821.586,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(1.49256,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189537,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.856066132229137 [kcal/mol] +Sf298: 68.98036699281373 [cal/(mol-K)] +O 10.33092642 10.29889906 10.29889906 +O 13.59460751 11.36982197 11.36982197 +N 11.57097229 11.0075279 11.0075279 +N 12.33764921 10.69706227 10.69706227 +H 11.34308668 11.99878559 11.99878559 +H 12.53673674 9.69840781 9.69840781 +H 9.96348728 10.55095772 10.55095772 +H 13.93603402 11.10643756 11.10643756 +""", +) + + +entry( + index = 687, + label = "COCONN", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,S} {12,S} +4 N u0 p1 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.31651,0.0830627,-9.49948e-05,6.30865e-08,-1.75282e-11,-14608.9,46.246], Tmin=(298.15,'K'), Tmax=(841.5,'K')), NASAPolynomial(coeffs=[3.9832,0.04361,-2.46678e-05,7.37003e-09,-9.75142e-13,-16005.7,7.63708], Tmin=(841.5,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-123.072,'kJ/mol'), Cp0=(0.000344863,'J/(mol*K)'), CpInf=(0.00344789,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.692318357887434 [kcal/mol] +Sf298: 84.87576693718235 [cal/(mol-K)] +O 12.179693 11.87643161 11.87643161 +O 14.24125705 11.86014143 11.86014143 +N 15.4350084 10.95780755 10.95780755 +N 16.33775532 11.06703836 11.06703836 +C 13.10917832 11.03546865 11.03546865 +C 10.82352325 11.48181935 11.48181935 +H 12.6949788 10.65310739 10.65310739 +H 13.39343421 10.18785951 10.18785951 +H 10.21012791 12.21443237 12.21443237 +H 10.56110772 11.48183163 11.48183163 +H 10.62186555 10.48622611 10.48622611 +H 15.85760196 11.46511414 11.46511414 +H 16.43145301 12.02950512 12.02950512 +H 16.00559974 10.49143561 10.49143561 +""", +) + + +entry( + index = 688, + label = "CC(=N)C", + molecule = """ +1 N u0 p1 c0 {4,D} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21765,0.0575829,-5.91964e-05,3.67259e-08,-9.79477e-12,-1668.63,39.1133], Tmin=(298.15,'K'), Tmax=(860.828,'K')), NASAPolynomial(coeffs=[1.78979,0.0343154,-1.86531e-05,5.32777e-09,-6.76335e-13,-2530.75,15.7057], Tmin=(860.828,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-15.2029,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.0434223966657057 [kcal/mol] +Sf298: 70.78029828590765 [cal/(mol-K)] +N 12.16194636 13.03266791 13.03266791 +C 10.90461213 11.06316289 11.06316289 +C 13.42922782 11.02920492 11.02920492 +C 12.13709803 11.80897794 11.80897794 +H 10.74751856 10.16415161 10.16415161 +H 11.03050937 10.72700141 10.72700141 +H 10.01174456 11.68631504 11.68631504 +H 14.25326486 11.6690269 11.6690269 +H 13.36185086 10.17337464 10.17337464 +H 13.63315187 10.62794413 10.62794413 +H 11.22552781 13.44527145 13.44527145 +""", +) + + +entry( + index = 689, + label = "COCOC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {3,D} {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.68041,0.08929,-9.98046e-05,6.49539e-08,-1.78231e-11,-73260.9,49.046], Tmin=(298.15,'K'), Tmax=(845.34,'K')), NASAPolynomial(coeffs=[3.85023,0.0489206,-2.81648e-05,8.45061e-09,-1.11124e-12,-74703,9.32472], Tmin=(845.34,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-610.896,'kJ/mol'), Cp0=(0.000345621,'J/(mol*K)'), CpInf=(0.00370557,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -141.98930459797745 [kcal/mol] +Sf298: 89.61513319179154 [cal/(mol-K)] +O 10.65675412 11.92424063 11.92424063 +O 12.92963666 11.77678539 11.77678539 +O 13.91371882 9.9174305 9.9174305 +C 11.61998447 11.11486327 11.11486327 +C 15.29077194 11.81084854 11.81084854 +C 10.31456186 13.09165601 13.09165601 +C 14.00355435 11.04169353 11.04169353 +H 11.64813064 10.17962153 10.17962153 +H 11.44527767 10.93636658 10.93636658 +H 16.12148319 11.11066726 11.11066726 +H 15.44255974 12.46228813 12.46228813 +H 15.25222077 12.43623864 12.43623864 +H 9.96848518 12.80828761 12.80828761 +H 9.50783101 13.58222106 13.58222106 +H 11.16689877 13.77073613 13.77073613 +""", +) + + +entry( + index = 690, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.502523,0.0284606,-4.19002e-05,3.24999e-08,-1.00445e-11,-9665.05,1.15176], Tmin=(298.15,'K'), Tmax=(772.241,'K')), NASAPolynomial(coeffs=[2.92235,0.0107208,-7.44261e-06,2.75328e-09,-4.1456e-13,-10194,-14.4861], Tmin=(772.241,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-80.0916,'kJ/mol'), Cp0=(0.000491148,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.609338319759136 [kcal/mol] +Sf298: 10.286816476105761 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.0344562 1.70649095 12.70241165 +Pt 2.86563426 1.65454416 12.55726514 +Pt 5.75165588 1.68373091 12.59549019 +Pt 1.5114061 4.12954857 12.58255742 +Pt 4.33381971 4.13928176 12.59539351 +Pt 7.16289681 4.13552875 12.61109694 +Pt 2.92276265 6.59147074 12.6062021 +Pt 5.7417627 6.53249637 12.70238773 +Pt 8.57885016 6.60003807 12.58258006 +Pt 0.20374448 0.11804784 14.97959761 +Pt 3.04245177 0.12937573 14.95737723 +Pt 5.87094782 0.12156196 14.94181027 +Pt 1.63311435 2.57044976 14.95751832 +Pt 4.3569707 2.51560893 14.83043133 +Pt 7.32040321 2.57143351 15.07471618 +Pt 3.04045749 5.0240262 14.94160222 +Pt 5.8866966 5.05444328 15.07375845 +Pt 8.76509082 5.06055292 14.86814337 +O 7.31691252 4.22913055 17.63234447 +N 6.45213106 3.7263726 16.58926291 +H 5.6590422 3.26866442 17.04314353 +H 6.89723203 3.9707487 18.4725672 +""", +) + + +entry( + index = 691, + label = "CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.55503,0.062683,-6.40996e-05,3.95126e-08,-1.04582e-11,-31691.4,39.9816], Tmin=(298.15,'K'), Tmax=(867.374,'K')), NASAPolynomial(coeffs=[1.94491,0.0373174,-2.02298e-05,5.79142e-09,-7.3809e-13,-32645.4,14.2305], Tmin=(867.374,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.992,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292976,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.53031934733942 [kcal/mol] +Sf298: 71.31991572353856 [cal/(mol-K)] +O 11.85537376 12.86132203 12.86132203 +C 12.00950035 11.80873718 11.80873718 +C 13.29687164 11.01884553 11.01884553 +C 10.76081545 10.9439377 10.9439377 +H 12.04680328 12.26165545 12.26165545 +H 13.40181594 10.22866273 10.22866273 +H 13.29281886 10.56116743 10.56116743 +H 14.1741063 11.66781706 11.66781706 +H 10.69457777 10.49042865 10.49042865 +H 9.8658671 11.54698451 11.54698451 +H 10.78485793 10.14829922 10.14829922 +H 12.63972479 13.42467205 13.42467205 +""", +) + + +entry( + index = 692, + label = "C=C(O)C(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,S} {15,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.4043,0.0951006,-0.000108692,6.93589e-08,-1.82856e-11,-43340.4,48.7147], Tmin=(298.15,'K'), Tmax=(882.073,'K')), NASAPolynomial(coeffs=[4.86286,0.0485397,-2.95101e-05,9.51165e-09,-1.32287e-12,-45151.7,0.470276], Tmin=(882.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-362.611,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370585,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.5861337241973 [kcal/mol] +Sf298: 83.49351677745199 [cal/(mol-K)] +O 13.80723585 11.07434713 11.07434713 +O 13.02915396 13.18386551 13.18386551 +C 11.54214921 12.2608946 12.2608946 +C 10.9252209 10.93758763 10.93758763 +C 12.90312699 12.49874754 12.49874754 +C 14.11287422 11.83702736 11.83702736 +C 15.34738883 12.00377201 12.00377201 +H 11.62234868 12.24013751 12.24013751 +H 10.90817271 13.09784086 13.09784086 +H 9.92519206 10.81328824 10.81328824 +H 10.84128081 10.93911561 10.93911561 +H 11.52768989 10.07996482 10.07996482 +H 15.48226597 12.61676756 12.61676756 +H 16.21718194 11.54434955 11.54434955 +H 14.6187686 10.67667702 10.67667702 +""", +) + + +entry( + index = 693, + label = "OCCNN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {12,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {11,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.07236,0.0784901,-9.5156e-05,6.41355e-08,-1.77402e-11,-20702.3,44.7996], Tmin=(298.15,'K'), Tmax=(850.055,'K')), NASAPolynomial(coeffs=[4.66582,0.0373738,-2.26057e-05,7.23956e-09,-1.00796e-12,-22187.9,4.06207], Tmin=(850.055,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-173.631,'kJ/mol'), Cp0=(0.00034477,'J/(mol*K)'), CpInf=(0.00292945,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.05896311733878 [kcal/mol] +Sf298: 82.06104441240693 [cal/(mol-K)] +O 10.28956226 12.34595089 12.34595089 +O 15.11589326 12.05942925 12.05942925 +N 13.07480279 11.44701602 11.44701602 +N 14.36454905 11.43457344 11.43457344 +C 12.06840988 10.79350322 10.79350322 +C 10.9638227 11.76317821 11.76317821 +H 11.63316472 9.94996537 9.94996537 +H 12.58245679 10.39628875 10.39628875 +H 11.39710477 12.60132651 12.60132651 +H 10.25801825 11.24370211 11.24370211 +H 12.82106718 11.98936863 11.98936863 +H 9.66072364 11.70243342 11.70243342 +""", +) + + +entry( + index = 694, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.43799,0.0206986,-2.84606e-05,1.88433e-08,-4.79516e-12,-2190.33,4.4578], Tmin=(298.15,'K'), Tmax=(957.373,'K')), NASAPolynomial(coeffs=[2.37271,0.0047707,-3.49499e-06,1.45151e-09,-2.51818e-13,-2919.69,-13.7591], Tmin=(957.373,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.9437,'kJ/mol'), Cp0=(1.8332e-24,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.8073988543363693 [kcal/mol] +Sf298: 2.6363869711445758 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00213681 1.65581013 12.63727122 +Pt 2.86633647 1.65484689 12.63711661 +Pt 5.67823382 1.6569948 12.63459345 +Pt 1.43016872 4.09160372 12.58344464 +Pt 4.27415673 4.08900951 12.63462093 +Pt 7.08161875 4.08857952 12.63765237 +Pt 2.85137885 6.55013398 12.58414771 +Pt 5.67981787 6.52606771 12.63726245 +Pt 8.50537871 6.54860674 12.58340568 +Pt 0.03527526 0.02037353 14.9390002 +Pt 2.86388087 0.01433307 14.94012595 +Pt 5.69235754 -0.01417527 14.90522739 +Pt 1.44433856 2.47302885 14.9401493 +Pt 4.1749205 2.41038512 15.08258426 +Pt 7.2026696 2.40808723 15.0827046 +Pt 2.83391301 4.93684355 14.90531634 +Pt 5.68683509 5.03369493 15.0827141 +Pt 8.54625952 4.93419491 14.90783229 +N 5.68813991 3.28401717 16.06807379 +H 5.68299948 3.28105539 17.08928917 +""", +) + + +entry( + index = 695, + label = "OO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.958576,0.0205961,-3.35255e-05,2.75694e-08,-8.88909e-12,-19842.5,3.06846], Tmin=(298.15,'K'), Tmax=(749.131,'K')), NASAPolynomial(coeffs=[3.67308,0.00610258,-4.50581e-06,1.74517e-09,-2.71371e-13,-20249.2,-9.24347], Tmin=(749.131,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-164.531,'kJ/mol'), Cp0=(8.31492,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.53407799741876 [kcal/mol] +Sf298: 26.637078122541777 [cal/(mol-K)] +39 +Pt -0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07875587 1.67455172 12.58243581 +Pt 2.74640614 1.67402334 12.58614091 +Pt 5.57289114 1.67571912 12.59372849 +Pt 1.33197857 4.12266578 12.58493003 +Pt 4.17442135 4.14137819 12.66228542 +Pt 6.98321537 4.13052448 12.61727754 +Pt 2.74064009 6.58094452 12.59672321 +Pt 5.56941005 6.55651509 12.65593429 +Pt 8.40267497 6.57985671 12.59369292 +Pt -0.21364141 0.10684131 14.93086847 +Pt 2.64264037 0.10388967 14.93361873 +Pt 5.46160206 0.08540752 14.93458877 +Pt 1.21512674 2.5365328 14.93978256 +Pt 4.03567273 2.51824939 14.93338363 +Pt 6.88950499 2.52491105 14.9086949 +Pt 2.60572604 4.98995318 14.9328813 +Pt 5.4441987 4.99719547 15.08062854 +Pt 8.31001142 4.99097001 14.91528224 +O 4.68531174 5.62299524 17.8200244 +O 5.64902548 4.85085468 17.08190418 +H 5.18745324 6.43971803 18.01289934 + + The two lowest frequencies, 38.7 and 53.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 696, + label = "COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.0917,0.0463435,-5.56084e-05,3.93574e-08,-1.16658e-11,-48179.4,34.3867], Tmin=(298.15,'K'), Tmax=(796.67,'K')), NASAPolynomial(coeffs=[2.42185,0.0236806,-1.29364e-05,3.64756e-09,-4.59436e-13,-48898.5,13.6375], Tmin=(796.67,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-401.204,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.72335104366935 [kcal/mol] +Sf298: 67.83419366980216 [cal/(mol-K)] +O 11.92274341 9.98406834 9.98406834 +O 13.22431535 11.73933013 11.73933013 +C 10.73496081 10.66216678 10.66216678 +C 13.08794644 10.65192395 10.65192395 +H 10.59201716 11.60346821 11.60346821 +H 10.83345707 10.85479542 10.85479542 +H 9.9152489 9.97788412 9.97788412 +H 13.90032036 10.04226159 10.04226159 +""", +) + + +entry( + index = 697, + label = "N=CC(C)C", + molecule = """ +1 N u0 p1 c0 {5,D} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.41245,0.0716884,-6.72902e-05,3.77342e-08,-9.21777e-12,-1466.84,44.9251], Tmin=(298.15,'K'), Tmax=(914.343,'K')), NASAPolynomial(coeffs=[1.36869,0.0464024,-2.58162e-05,7.5006e-09,-9.52917e-13,-2524.24,17.551], Tmin=(914.343,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.2391,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00344712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.24276901112092383 [kcal/mol] +Sf298: 76.46164288130551 [cal/(mol-K)] +N 13.76323069 13.25768361 13.25768361 +C 11.684902 12.18669107 12.18669107 +C 10.9315396 13.22344185 13.22344185 +C 11.32426949 10.74515688 10.74515688 +C 13.18323809 12.3595655 12.3595655 +H 11.39729902 12.29894864 12.29894864 +H 11.18629805 13.12955953 13.12955953 +H 11.18077209 14.23927862 14.23927862 +H 9.85379661 13.08110797 13.08110797 +H 11.83070458 10.00580124 10.00580124 +H 10.24868017 10.5818063 10.5818063 +H 11.60981699 10.56455671 10.56455671 +H 13.73865962 11.63430426 11.63430426 +H 14.7785467 13.19902245 13.19902245 +""", +) + + +entry( + index = 698, + label = "OC(=O)OC#N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {6,T} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,T} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12537,0.0637273,-0.000100703,7.98789e-08,-2.47732e-11,-53322.8,34.5927], Tmin=(298.15,'K'), Tmax=(784.807,'K')), NASAPolynomial(coeffs=[7.03796,0.0170242,-1.14405e-05,4.05416e-09,-6.19506e-13,-54761.1,-7.39469], Tmin=(784.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-443.503,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00163714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.07447621823934 [kcal/mol] +Sf298: 74.83697632216149 [cal/(mol-K)] +O 12.0411289 11.01049237 11.01049237 +O 10.84050693 12.32743192 12.32743192 +O 10.4626343 12.38176335 12.38176335 +N 12.82780111 10.01604922 10.01604922 +C 11.01389838 11.98593363 11.98593363 +C 12.41963349 10.5160006 10.5160006 +H 10.15097526 13.00999585 13.00999585 +""", +) + + +entry( + index = 699, + label = "CC(C)CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0706,0.0828089,-7.71538e-05,4.2925e-08,-1.04474e-11,-29639.6,48.5702], Tmin=(298.15,'K'), Tmax=(913.14,'K')), NASAPolynomial(coeffs=[1.41494,0.0543996,-3.04873e-05,8.85536e-09,-1.12001e-12,-30824.1,17.8705], Tmin=(913.14,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-248.775,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396439,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.790072442774274 [kcal/mol] +Sf298: 82.055476899626 [cal/(mol-K)] +O 15.06243969 11.6732489 11.6732489 +C 11.8231227 12.20504968 12.20504968 +C 13.02503688 11.87994652 11.87994652 +C 11.20378462 10.94236109 10.94236109 +C 10.76587957 13.01786949 13.01786949 +C 14.12231679 11.13291556 11.13291556 +H 12.21398811 12.82990244 12.82990244 +H 12.6688167 11.27126005 11.27126005 +H 13.44329842 12.81219053 12.81219053 +H 10.34097668 11.20259007 11.20259007 +H 10.85817085 10.25913127 10.25913127 +H 11.90995074 10.40014707 10.40014707 +H 11.18971991 13.93274266 13.93274266 +H 9.95058229 13.30173207 13.30173207 +H 10.33714557 12.43435107 12.43435107 +H 14.02476263 10.02519077 10.02519077 +""", +) + + +entry( + index = 700, + label = "CCCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.44513,0.0641083,-6.69553e-05,4.23532e-08,-1.1536e-11,1148.95,40.7694], Tmin=(298.15,'K'), Tmax=(844.481,'K')), NASAPolynomial(coeffs=[2.04658,0.0380967,-2.07539e-05,5.88092e-09,-7.39028e-13,221.396,15.2032], Tmin=(844.481,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(8.19731,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292978,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.881152469830871 [kcal/mol] +Sf298: 74.76732317986314 [cal/(mol-K)] +N 14.99840225 12.86117564 12.86117564 +C 12.20122628 11.36452329 11.36452329 +C 12.68124736 11.63434828 11.63434828 +C 10.81910257 10.70815555 10.70815555 +C 13.97275945 12.31477053 12.31477053 +H 12.93300453 10.72636235 10.72636235 +H 12.177177 12.30996186 12.30996186 +H 11.94895711 12.25176824 12.25176824 +H 12.76290272 10.69365161 10.69365161 +H 10.49092166 10.51415198 10.51415198 +H 10.82818849 9.75452642 9.75452642 +H 10.07314269 11.35130606 11.35130606 +""", +) + + +entry( + index = 701, + label = "CN=NCN", + molecule = """ +1 N u0 p1 c0 {4,S} {11,S} {12,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5297,0.0692971,-7.92712e-05,5.32309e-08,-1.49918e-11,19056.2,41.4779], Tmin=(298.15,'K'), Tmax=(832.046,'K')), NASAPolynomial(coeffs=[3.2878,0.0365219,-2.01836e-05,5.88689e-09,-7.66363e-13,17921.8,9.84099], Tmin=(832.046,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(157.165,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293035,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 40.697896178419576 [kcal/mol] +Sf298: 77.38090432106111 [cal/(mol-K)] +N 10.77919205 10.46623205 10.46623205 +N 12.97568006 11.35413486 11.35413486 +N 13.94523079 11.13404838 11.13404838 +C 11.67047169 11.24167313 11.24167313 +C 15.24211088 11.27021099 11.27021099 +H 11.77951068 10.7383677 10.7383677 +H 11.35192005 12.28252673 12.28252673 +H 15.77100882 10.31996768 10.31996768 +H 15.81939384 12.02623369 12.02623369 +H 15.13662366 11.53829882 11.53829882 +H 9.91544486 10.26065635 10.26065635 +H 10.54139038 10.99024146 10.99024146 +""", +) + + +entry( + index = 702, + label = "CC(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20065,0.0800808,-9.84226e-05,6.65358e-08,-1.83479e-11,-78184,43.7072], Tmin=(298.15,'K'), Tmax=(855.048,'K')), NASAPolynomial(coeffs=[5.04795,0.0368104,-2.25056e-05,7.33836e-09,-1.03784e-12,-79765.4,0.537347], Tmin=(855.048,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.628,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -152.27102128308343 [kcal/mol] +Sf298: 79.1312858962165 [cal/(mol-K)] +O 11.81547137 10.46524361 10.46524361 +O 13.72099351 13.54251216 13.54251216 +O 14.13124036 11.49924774 11.49924774 +C 12.04030112 11.85287379 11.85287379 +C 10.91029761 12.68357411 12.68357411 +C 13.40078096 12.25052875 12.25052875 +H 12.07095994 12.05037482 12.05037482 +H 9.95881023 12.32917441 12.32917441 +H 11.02455988 13.73963015 13.73963015 +H 10.90145696 12.5636342 12.5636342 +H 12.59654768 10.11728764 10.11728764 +H 14.60263797 13.70833267 13.70833267 +""", +) + + +entry( + index = 703, + label = "NCCC=C", + molecule = """ +1 N u0 p1 c0 {3,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77221,0.0738684,-7.03338e-05,3.89339e-08,-9.22272e-12,3488.82,46.3953], Tmin=(298.15,'K'), Tmax=(947.283,'K')), NASAPolynomial(coeffs=[1.81509,0.0460487,-2.62753e-05,7.92233e-09,-1.03713e-12,2241,14.9731], Tmin=(947.283,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(26.6896,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.535819716282015 [kcal/mol] +Sf298: 76.35372747401767 [cal/(mol-K)] +N 9.89588228 11.389855 11.389855 +C 12.31485921 11.88958384 11.88958384 +C 11.26580428 10.88204269 10.88204269 +C 13.67813449 11.27824714 11.27824714 +C 14.75121412 11.61514423 11.61514423 +H 11.58575572 10.51657862 10.51657862 +H 11.23813379 10.01159784 10.01159784 +H 11.97364891 12.25525736 12.25525736 +H 12.35472407 12.75335344 12.75335344 +H 13.76751832 10.48006478 10.48006478 +H 9.55835986 11.74302469 11.74302469 +H 9.87253864 12.17287561 12.17287561 +H 15.70360875 11.117085 11.117085 +H 14.71240346 12.40276342 12.40276342 +""", +) + + +entry( + index = 704, + label = "NOC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08074,0.0631756,-9.73644e-05,7.8421e-08,-2.48652e-11,-7387.7,34.0421], Tmin=(298.15,'K'), Tmax=(770.191,'K')), NASAPolynomial(coeffs=[6.50961,0.0185647,-1.04881e-05,3.22765e-09,-4.59642e-13,-8711.04,-5.15893], Tmin=(770.191,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-61.5635,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189635,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.761459433914798 [kcal/mol] +Sf298: 74.19001764031427 [cal/(mol-K)] +O 11.79689815 10.26972548 10.26972548 +O 14.43248166 9.96649076 9.96649076 +N 10.45970385 10.01865863 10.01865863 +C 12.60552453 11.09631618 11.09631618 +C 13.57126654 10.51261628 10.51261628 +H 12.4717072 12.17040245 12.17040245 +H 10.63915393 9.61368483 9.61368483 +H 10.06857398 10.94732378 10.94732378 +""", +) + + +entry( + index = 705, + label = "C=CCC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.13025,0.061404,-7.29298e-05,4.93169e-08,-1.38065e-11,14244.9,38.6562], Tmin=(298.15,'K'), Tmax=(839.489,'K')), NASAPolynomial(coeffs=[3.36305,0.0304646,-1.7647e-05,5.41489e-09,-7.32471e-13,13154.7,8.46591], Tmin=(839.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(117.31,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241269,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.773826603917062 [kcal/mol] +Sf298: 72.11754750113698 [cal/(mol-K)] +N 12.56813776 9.99093736 9.99093736 +C 11.93439878 11.74324723 11.74324723 +C 11.96848251 13.16098483 13.16098483 +C 10.95141752 14.01313976 14.01313976 +C 12.28743467 10.7581752 10.7581752 +H 12.64524749 11.63184918 11.63184918 +H 10.94245562 11.50281381 11.50281381 +H 12.8989912 13.46667178 13.46667178 +H 10.00739797 13.72571322 13.72571322 +H 11.02631172 15.02722736 15.02722736 +""", +) + + +entry( + index = 706, + label = "OC(=C)C#N", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5067,0.0619021,-9.03408e-05,6.89778e-08,-2.08331e-11,-5312.51,34.9223], Tmin=(298.15,'K'), Tmax=(801.912,'K')), NASAPolynomial(coeffs=[5.86034,0.0201686,-1.22807e-05,4.08585e-09,-6.03651e-13,-6654.5,-3.59709], Tmin=(801.912,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.7062,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.912349154353517 [kcal/mol] +Sf298: 70.83270110514204 [cal/(mol-K)] +O 11.2030411 11.71302942 11.71302942 +N 13.16126837 10.02397875 10.02397875 +C 11.35763131 11.7181936 11.7181936 +C 10.68440949 12.47538223 12.47538223 +C 12.35864027 10.78173006 10.78173006 +H 9.92818229 13.17929646 13.17929646 +H 10.88948687 12.3945643 12.3945643 +H 10.51214226 12.34761534 12.34761534 +""", +) + + +entry( + index = 707, + label = "OC(=O)N=N", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.21964,0.0550715,-7.96154e-05,6.00712e-08,-1.80058e-11,-26374.8,34.7604], Tmin=(298.15,'K'), Tmax=(803.894,'K')), NASAPolynomial(coeffs=[5.04628,0.0189163,-1.21501e-05,4.12014e-09,-6.05102e-13,-27543,1.29287], Tmin=(803.894,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-219.764,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163707,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.044409705070585 [kcal/mol] +Sf298: 70.51704801018064 [cal/(mol-K)] +O 11.04624804 10.10425433 10.10425433 +O 10.81428193 12.26013567 12.26013567 +N 12.87806818 11.18861059 11.18861059 +N 13.16730032 10.70227727 10.70227727 +C 11.46184638 11.25427387 11.25427387 +H 10.12355227 10.23559111 10.23559111 +H 14.19816582 10.75959922 10.75959922 +""", +) + + +entry( + index = 708, + label = "COCOC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {7,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3114,0.0841418,-0.000100058,6.68873e-08,-1.85081e-11,-94106.3,46.3354], Tmin=(298.15,'K'), Tmax=(845.514,'K')), NASAPolynomial(coeffs=[4.58132,0.0420633,-2.53933e-05,8.00441e-09,-1.09423e-12,-95609.8,4.92717], Tmin=(845.514,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-784.012,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00318839,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -183.64662966499466 [kcal/mol] +Sf298: 85.366226969044 [cal/(mol-K)] +O 12.08555229 11.68992876 11.68992876 +O 14.24455436 11.30758706 11.30758706 +O 16.40948313 11.16693943 11.16693943 +O 15.07358418 10.09776556 10.09776556 +C 12.90773955 11.00516865 11.00516865 +C 10.70785278 11.58150193 11.58150193 +C 15.21817378 10.78459847 10.78459847 +H 12.75085126 9.91860964 9.91860964 +H 12.78154472 11.36394042 11.36394042 +H 10.52949168 12.01881861 12.01881861 +H 10.37779683 10.53527444 10.53527444 +H 10.14645623 12.13669841 12.13669841 +H 17.09158494 10.78429938 10.78429938 +""", +) + + +entry( + index = 709, + label = "CCONN=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {12,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.90298,0.0790084,-9.75255e-05,6.72145e-08,-1.90082e-11,-3470.41,43.4091], Tmin=(298.15,'K'), Tmax=(834.688,'K')), NASAPolynomial(coeffs=[4.85526,0.0370338,-2.2088e-05,6.9578e-09,-9.59137e-13,-4932.37,2.73895], Tmin=(834.688,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-30.1897,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00293035,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.7003246595465438 [kcal/mol] +Sf298: 81.36238918058622 [cal/(mol-K)] +O 12.33299827 10.11967577 10.11967577 +O 15.57404605 11.09329878 11.09329878 +N 13.462316 10.91852536 10.91852536 +N 14.5042107 10.66630579 10.66630579 +C 11.29167047 10.83611818 10.83611818 +C 10.67630772 11.97476507 11.97476507 +H 11.71455008 11.17341397 11.17341397 +H 10.5683445 10.04361749 10.04361749 +H 9.83938325 12.39633675 12.39633675 +H 10.3011662 11.61921085 11.61921085 +H 11.39923688 12.77302756 12.77302756 +H 13.68993359 11.08797801 11.08797801 +""", +) + + +entry( + index = 710, + label = "C=CCC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.22689,0.0854368,-9.29325e-05,5.63863e-08,-1.41814e-11,-13243.6,47.5418], Tmin=(298.15,'K'), Tmax=(915.755,'K')), NASAPolynomial(coeffs=[3.86295,0.0457327,-2.78977e-05,9.04136e-09,-1.25627e-12,-14908.4,4.48856], Tmin=(915.755,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.497,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344674,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.29589859210708 [kcal/mol] +Sf298: 78.62779151635222 [cal/(mol-K)] +O 14.58832669 11.76464363 11.76464363 +C 12.71276526 12.88230593 12.88230593 +C 13.69896776 11.73588299 11.73588299 +C 11.85468002 12.96273315 12.96273315 +C 13.77005271 10.73021372 10.73021372 +C 10.52892744 12.83482329 12.83482329 +H 13.2899686 13.81592658 13.81592658 +H 12.0783949 12.82452933 12.82452933 +H 12.37897393 13.14106465 13.14106465 +H 14.51150873 9.95148145 9.95148145 +H 13.07766708 10.67108098 10.67108098 +H 9.97269033 12.64995317 12.64995317 +H 9.95192503 12.90766971 12.90766971 +H 14.42405321 12.54900318 12.54900318 +""", +) + + +entry( + index = 711, + label = "CNC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06533,0.0643881,-8.14628e-05,5.76808e-08,-1.66746e-11,-56291.1,39.0305], Tmin=(298.15,'K'), Tmax=(822.85,'K')), NASAPolynomial(coeffs=[4.25369,0.0288051,-1.65897e-05,5.11504e-09,-7.02113e-13,-57495.5,5.14841], Tmin=(822.85,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-469.012,'kJ/mol'), Cp0=(0.0003447,'J/(mol*K)'), CpInf=(0.00241284,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -109.21354206696502 [kcal/mol] +Sf298: 74.74584214860141 [cal/(mol-K)] +O 14.19317178 12.10198221 12.10198221 +O 13.28073973 9.99995543 9.99995543 +N 11.95982767 11.88896515 11.88896515 +C 10.66776558 11.22170316 11.22170316 +C 13.13603519 11.21278701 11.21278701 +H 10.82310643 10.17365958 10.17365958 +H 10.01389855 11.67112478 11.67112478 +H 10.18423257 11.28776368 11.28776368 +H 11.99994267 12.89326081 12.89326081 +H 14.9910546 11.55314759 11.55314759 +""", +) + + +entry( + index = 712, + label = "CC=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50153,0.0795985,-8.41467e-05,5.19957e-08,-1.36476e-11,-23564.4,46.0268], Tmin=(298.15,'K'), Tmax=(873.831,'K')), NASAPolynomial(coeffs=[2.84539,0.0459662,-2.64117e-05,7.94631e-09,-1.04469e-12,-24848.4,11.5733], Tmin=(873.831,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-197.809,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00344706,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.75376092277381 [kcal/mol] +Sf298: 81.07202079334758 [cal/(mol-K)] +O 14.60045144 9.85109019 9.85109019 +C 15.87904637 11.76871327 11.76871327 +C 10.8492614 12.06875339 12.06875339 +C 14.6006996 11.04529563 11.04529563 +C 12.14080347 11.32365213 11.32365213 +C 13.35943669 11.86330621 11.86330621 +H 15.81416665 12.12134474 12.12134474 +H 16.73137952 11.10213697 11.10213697 +H 16.015708 12.65431546 12.65431546 +H 10.29104468 11.94070446 11.94070446 +H 10.20854076 11.6665484 11.6665484 +H 10.99212258 13.13535263 13.13535263 +H 12.08461237 10.25106302 10.25106302 +H 13.4652477 12.92864686 12.92864686 +""", +) + + +entry( + index = 713, + label = "CC(NN=O)C", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {14,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51961,0.0818837,-8.98722e-05,5.71548e-08,-1.52947e-11,-5030.9,45.3492], Tmin=(298.15,'K'), Tmax=(864.592,'K')), NASAPolynomial(coeffs=[3.44078,0.0450561,-2.59805e-05,7.89053e-09,-1.05004e-12,-6407.42,8.10296], Tmin=(864.592,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.659,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344638,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.814583201192514 [kcal/mol] +Sf298: 80.4528242134914 [cal/(mol-K)] +O 14.78451903 11.39753767 11.39753767 +N 13.006942 11.32523191 11.32523191 +N 14.34436187 11.22588256 11.22588256 +C 12.06607678 11.60958332 11.60958332 +C 10.7013705 11.01886292 11.01886292 +C 12.00581617 13.11636259 13.11636259 +H 12.47671328 11.10249907 11.10249907 +H 10.76654206 9.94447568 9.94447568 +H 10.28432309 11.49677289 11.49677289 +H 10.00088729 11.18815977 11.18815977 +H 11.61379526 13.66083089 13.66083089 +H 12.99576722 13.50462302 13.50462302 +H 11.34771144 13.30746352 13.30746352 +H 12.68279993 11.19840905 11.19840905 +""", +) + + +entry( + index = 714, + label = "CN=NN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.40116,0.0601885,-8.08463e-05,6.07935e-08,-1.86019e-11,43143.1,35.9783], Tmin=(298.15,'K'), Tmax=(783.794,'K')), NASAPolynomial(coeffs=[4.41297,0.0254178,-1.43116e-05,4.20866e-09,-5.55846e-13,42074.8,4.76319], Tmin=(783.794,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(358.197,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215449,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 88.42663688186018 [kcal/mol] +Sf298: 73.81426323330194 [cal/(mol-K)] +N 12.31037806 10.70859343 10.70859343 +N 12.92439452 10.05627636 10.05627636 +N 14.25437866 9.73683796 9.73683796 +N 15.07187705 10.63462772 10.63462772 +C 10.90558261 10.93990804 10.93990804 +H 10.64417131 10.52226949 10.52226949 +H 10.28643759 10.50353316 10.50353316 +H 10.74335797 12.0197224 12.0197224 +H 15.99843606 10.24841914 10.24841914 +""", +) + + +entry( + index = 715, + label = "CNOCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 N u0 p1 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99667,0.0700904,-7.69626e-05,4.84333e-08,-1.27503e-11,-29172.6,43.136], Tmin=(298.15,'K'), Tmax=(879.275,'K')), NASAPolynomial(coeffs=[3.0693,0.0379445,-2.21212e-05,6.85074e-09,-9.2683e-13,-30415.1,9.9562], Tmin=(879.275,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-244.237,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.325509377929606 [kcal/mol] +Sf298: 75.9875116041561 [cal/(mol-K)] +O 12.61914955 10.85447673 10.85447673 +O 10.42090937 11.21206684 11.21206684 +N 13.25760567 10.93922489 10.93922489 +C 11.4719974 11.69742935 11.69742935 +C 14.64841106 11.3487726 11.3487726 +H 11.11091359 11.68726776 11.68726776 +H 11.76749715 12.70663035 12.70663035 +H 15.16366787 10.7334767 10.7334767 +H 15.1672295 11.26715638 11.26715638 +H 14.66909146 12.39065879 12.39065879 +H 13.25642828 9.96258047 9.96258047 +H 10.68664726 11.34434608 11.34434608 +""", +) + + +entry( + index = 716, + label = "CCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,S} {14,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.68959,0.0848066,-9.53685e-05,6.11805e-08,-1.6371e-11,-45421.2,47.0122], Tmin=(298.15,'K'), Tmax=(867.991,'K')), NASAPolynomial(coeffs=[3.96936,0.0449013,-2.64035e-05,8.20892e-09,-1.1133e-12,-46924.3,6.46409], Tmin=(867.991,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-379.552,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00344609,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.00286617534663 [kcal/mol] +Sf298: 83.14555841350595 [cal/(mol-K)] +O 13.04022998 11.385146 11.385146 +O 13.98785434 12.22528267 12.22528267 +O 15.92099186 11.56912844 11.56912844 +C 11.74273554 11.96125601 11.96125601 +C 10.75433222 11.04438982 11.04438982 +C 15.04554931 12.61355567 12.61355567 +H 11.71442353 12.97790467 12.97790467 +H 11.53867358 12.00820258 12.00820258 +H 9.74492262 11.44157216 11.44157216 +H 10.97154932 10.98584606 10.98584606 +H 10.78623177 10.03763166 10.03763166 +H 14.66692903 13.02460837 13.02460837 +H 15.54264165 13.38552316 13.38552316 +H 16.26639401 11.17184792 11.17184792 +""", +) + + +entry( + index = 717, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.779448,0.0342616,-3.98532e-05,2.50568e-08,-6.54121e-12,-24165.2,2.19806], Tmin=(298.15,'K'), Tmax=(857.401,'K')), NASAPolynomial(coeffs=[2.34864,0.0196685,-1.43232e-05,5.20651e-09,-7.53353e-13,-24701.6,-12.4119], Tmin=(857.401,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.829,'kJ/mol'), Cp0=(0.0027166,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.06631867377315 [kcal/mol] +Sf298: 12.730041778507909 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.03637226 1.62891448 12.65106433 +Pt 2.8417088 1.63038652 12.60541813 +Pt 5.66594286 1.63795609 12.6417026 +Pt 1.42817012 4.06649967 12.57238391 +Pt 4.26185307 4.07419224 12.63514021 +Pt 7.07568594 4.0738994 12.62232158 +Pt 2.83380988 6.53141344 12.58418271 +Pt 5.64961099 6.49885534 12.64894088 +Pt 8.49209055 6.54428124 12.57280525 +Pt 0.01797771 -0.01013767 14.96853898 +Pt 2.8342947 -0.03966092 14.93441263 +Pt 5.70128498 -0.01633947 14.91734651 +Pt 1.39681535 2.43476975 14.9334464 +Pt 4.15630163 2.38250319 14.95248496 +Pt 7.11860753 2.46642765 15.09016058 +Pt 2.85299465 4.91376442 14.90832228 +Pt 5.71285249 4.91030553 15.07946915 +Pt 8.58733975 4.93858869 14.8584914 +O 4.35289949 2.53105004 17.11582647 +C 5.39002577 3.14154663 17.48365884 +C 6.4092716 3.69098046 16.62373751 +H 5.51830409 3.25230463 18.57029512 +H 7.21557046 4.15625273 17.19220481 +""", +) + + +entry( + index = 718, + label = "OCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {15,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.52207,0.0878428,-8.64898e-05,4.92549e-08,-1.19499e-11,-50274.2,50.8984], Tmin=(298.15,'K'), Tmax=(929.972,'K')), NASAPolynomial(coeffs=[2.48359,0.0534094,-3.09515e-05,9.44202e-09,-1.24739e-12,-51763.2,12.8568], Tmin=(929.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-420.61,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.00396403,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -96.75876407265866 [kcal/mol] +Sf298: 83.8332046513019 [cal/(mol-K)] +O 15.34557962 12.37077158 12.37077158 +O 10.6964352 11.4499197 11.4499197 +C 14.29256289 11.17537311 11.17537311 +C 12.9873314 10.88990781 10.88990781 +C 15.01713285 12.45496031 12.45496031 +C 11.89789058 11.92763026 11.92763026 +H 14.97897266 10.33588494 10.33588494 +H 14.09412113 11.23482119 11.23482119 +H 12.59848105 9.91725657 9.91725657 +H 13.18822078 10.82040832 10.82040832 +H 15.93085519 12.56309861 12.56309861 +H 14.39032655 13.33678789 13.33678789 +H 11.72801343 12.06362798 12.06362798 +H 12.18543171 12.89842818 12.89842818 +H 15.83216748 13.16711318 13.16711318 +H 10.00808624 12.11657905 12.11657905 +""", +) + + +entry( + index = 719, + label = "ONC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.72384,0.0642931,-9.42715e-05,7.11681e-08,-2.11638e-11,-57644.3,36.5502], Tmin=(298.15,'K'), Tmax=(813.676,'K')), NASAPolynomial(coeffs=[6.25352,0.0201628,-1.2922e-05,4.51941e-09,-6.87137e-13,-59105.3,-4.90972], Tmin=(813.676,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-479.938,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189552,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.88465413293855 [kcal/mol] +Sf298: 72.71546430997488 [cal/(mol-K)] +O 10.68465385 11.66340643 11.66340643 +O 14.02544645 10.64375114 10.64375114 +O 13.18443725 12.77476005 12.77476005 +N 11.80082028 10.90704969 10.90704969 +C 13.01848549 11.57720604 11.57720604 +H 11.78051634 9.99701284 9.99701284 +H 10.27498068 11.97516894 11.97516894 +H 14.85508247 11.13940136 11.13940136 +""", +) + + +entry( + index = 720, + label = "C=CC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28806,0.075054,-8.18701e-05,5.1491e-08,-1.35695e-11,-20932.5,43.6473], Tmin=(298.15,'K'), Tmax=(878.723,'K')), NASAPolynomial(coeffs=[3.22077,0.0408705,-2.35132e-05,7.21328e-09,-9.71242e-13,-22252,8.39292], Tmin=(878.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-175.852,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318831,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.760136108541076 [kcal/mol] +Sf298: 76.26134547569647 [cal/(mol-K)] +O 13.47275754 12.85497572 12.85497572 +C 13.13727664 11.63706727 11.63706727 +C 14.297802 11.17619986 11.17619986 +C 11.86309674 11.80045756 11.80045756 +C 10.7457629 11.10494282 11.10494282 +H 12.97720521 10.90691414 10.90691414 +H 14.0756214 10.20478402 10.20478402 +H 15.21092433 11.09061966 11.09061966 +H 14.47513548 11.88788254 11.88788254 +H 11.89477551 12.54259515 12.54259515 +H 10.68107971 10.35804921 10.35804921 +H 9.85840976 11.25614975 11.25614975 +H 13.68658296 13.53720001 13.53720001 +""", +) + + +entry( + index = 721, + label = "C=C(C)C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.74193,0.0923547,-8.58037e-05,4.76638e-08,-1.15469e-11,-6485.11,50.9721], Tmin=(298.15,'K'), Tmax=(920.505,'K')), NASAPolynomial(coeffs=[1.66934,0.0601495,-3.33243e-05,9.65624e-09,-1.22441e-12,-7849.53,15.8308], Tmin=(920.505,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.6075,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00448108,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.466689073719172 [kcal/mol] +Sf298: 84.19650728543992 [cal/(mol-K)] +C 13.04798139 12.11850662 12.11850662 +C 13.79141904 10.7891179 10.7891179 +C 13.91624295 13.09750203 13.09750203 +C 10.70116347 13.11272424 13.11272424 +C 11.65328498 11.99032969 11.99032969 +C 11.27605499 10.97013877 10.97013877 +H 12.91982264 12.56279171 12.56279171 +H 14.02251389 10.32088444 10.32088444 +H 14.73959317 10.95941059 10.95941059 +H 13.20548542 10.08265242 10.08265242 +H 13.44049366 14.07357864 14.07357864 +H 14.88224219 13.25223328 13.25223328 +H 14.0978673 12.692401 12.692401 +H 9.72427383 12.96553766 12.96553766 +H 11.09005986 14.08112939 14.08112939 +H 10.56179933 13.18656621 13.18656621 +H 10.27953765 10.93024047 10.93024047 +H 11.93400346 10.14502347 10.14502347 +""", +) + + +entry( + index = 722, + label = "N#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.17464,0.0167673,-4.41551e-05,5.12587e-08,-2.15986e-11,-2166.33,13.614], Tmin=(298.15,'K'), Tmax=(673.998,'K')), NASAPolynomial(coeffs=[3.8929,-0.00205355,3.715e-06,-2.00942e-09,3.55044e-13,-2471.68,2.02541], Tmin=(673.998,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.7438,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387771,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.723226282390512 [kcal/mol] +Sf298: 47.19941629103046 [cal/(mol-K)] +N 11.1089361 9.99953789 9.99953789 +N 10.00107261 10.00046447 10.00046447 +""", +) + + +entry( + index = 723, + label = "NCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.57175,0.0599871,-6.26859e-05,3.81319e-08,-9.78672e-12,-24336.9,40.5521], Tmin=(298.15,'K'), Tmax=(895.978,'K')), NASAPolynomial(coeffs=[2.23121,0.0340802,-1.93135e-05,5.85964e-09,-7.81882e-13,-25376.7,13.1937], Tmin=(895.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-203.932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267119,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.14312999541379 [kcal/mol] +Sf298: 70.77120783904049 [cal/(mol-K)] +O 9.84542047 12.01491759 12.01491759 +N 12.70516194 12.09435857 12.09435857 +C 11.93681899 11.4751308 11.4751308 +C 10.60377537 10.96715792 10.96715792 +H 12.46086773 10.64953743 10.64953743 +H 11.73826019 12.25058191 12.25058191 +H 10.78465494 10.1552562 10.1552562 +H 9.9935525 10.56167927 10.56167927 +H 13.15306263 11.38522551 11.38522551 +H 13.44032288 12.69222002 12.69222002 +H 10.48169742 12.51930596 12.51930596 +""", +) + + +entry( + index = 724, + label = "CC=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03628,0.0582966,-6.78131e-05,4.55738e-08,-1.27232e-11,-20448,37.9961], Tmin=(298.15,'K'), Tmax=(842.452,'K')), NASAPolynomial(coeffs=[3.03592,0.0294598,-1.64586e-05,4.92669e-09,-6.58685e-13,-21470.9,9.74345], Tmin=(842.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-171.145,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241264,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.31059314978925 [kcal/mol] +Sf298: 70.41940023986106 [cal/(mol-K)] +O 13.83164964 10.3279337 10.3279337 +C 10.89190921 10.68580419 10.68580419 +C 11.92033956 11.63905805 11.63905805 +C 13.24364714 11.46285887 11.46285887 +H 10.19284214 10.37893427 10.37893427 +H 11.34834447 9.78808309 9.78808309 +H 10.2915704 11.15627471 11.15627471 +H 11.57016231 12.56907478 12.56907478 +H 13.92836413 12.20553595 12.20553595 +H 14.78798902 10.40053113 10.40053113 +""", +) + + +entry( + index = 725, + label = "N=CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.47356,0.0450991,-6.79394e-05,5.42235e-08,-1.71761e-11,17007,31.4615], Tmin=(298.15,'K'), Tmax=(767.333,'K')), NASAPolynomial(coeffs=[4.35687,0.0147076,-8.53281e-06,2.61335e-09,-3.62268e-13,16112.2,4.87684], Tmin=(767.333,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(141.308,'kJ/mol'), Cp0=(0.000344726,'J/(mol*K)'), CpInf=(0.00137873,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 35.90859005476364 [kcal/mol] +Sf298: 67.43358700434295 [cal/(mol-K)] +O 10.44071546 12.56953626 12.56953626 +N 11.62546797 12.30180041 12.30180041 +N 10.98417467 9.93203245 9.93203245 +C 11.8794545 10.80156996 10.80156996 +H 12.94277158 10.57708452 10.57708452 +H 10.0554383 10.37892119 10.37892119 +""", +) + + +entry( + index = 726, + label = "NCN", + molecule = """ +1 N u0 p1 c0 {3,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.55337,0.0486678,-5.58353e-05,3.78398e-08,-1.06727e-11,385.925,34.7635], Tmin=(298.15,'K'), Tmax=(838.309,'K')), NASAPolynomial(coeffs=[2.48112,0.024645,-1.28499e-05,3.65473e-09,-4.77768e-13,-458.145,11.363], Tmin=(838.309,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(2.24866,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.708603236115202 [kcal/mol] +Sf298: 64.69003778152229 [cal/(mol-K)] +N 12.53976651 10.91250453 10.91250453 +N 10.10801899 11.25106749 11.25106749 +C 11.38146365 11.7681744 11.7681744 +H 11.55913853 12.73433295 12.73433295 +H 11.26881341 11.94951156 11.94951156 +H 12.56461996 10.09593361 10.09593361 +H 13.40883537 11.4177572 11.4177572 +H 9.83052793 10.42611058 10.42611058 +H 10.18794052 10.97450378 10.97450378 +""", +) + + +entry( + index = 727, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67568,0.0815996,-8.80271e-05,5.47027e-08,-1.42996e-11,-60363.4,46.0177], Tmin=(298.15,'K'), Tmax=(881.308,'K')), NASAPolynomial(coeffs=[3.29059,0.0454415,-2.64829e-05,8.14561e-09,-1.09226e-12,-61767.5,8.59196], Tmin=(881.308,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.873,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344636,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.8655787933709 [kcal/mol] +Sf298: 79.96992220005228 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 728, + label = "CN=NOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89178,0.07913,-9.82209e-05,6.8011e-08,-1.92946e-11,12098.6,42.9887], Tmin=(298.15,'K'), Tmax=(833.203,'K')), NASAPolynomial(coeffs=[4.9534,0.0366693,-2.17847e-05,6.85657e-09,-9.46613e-13,10624.6,1.92934], Tmin=(833.203,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.2732,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.246604506645113 [kcal/mol] +Sf298: 80.6773091657474 [cal/(mol-K)] +O 12.89608119 12.51441174 12.51441174 +N 14.97896561 11.97826192 11.97826192 +N 13.85163716 11.55127085 11.55127085 +C 16.02804265 11.05937166 11.05937166 +C 11.5927361 12.22387767 12.22387767 +C 11.14055649 11.34022905 11.34022905 +H 15.6310401 10.12439576 10.12439576 +H 16.60444352 11.58683419 11.58683419 +H 16.6906716 10.86719492 10.86719492 +H 10.94008492 12.87794061 12.87794061 +H 11.78108745 10.69044242 10.69044242 +H 10.07201794 11.267126 11.267126 +""", +) + + +entry( + index = 729, + label = "C=CC=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {10,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53822,0.0656925,-7.99943e-05,5.3497e-08,-1.45862e-11,20963,39.5526], Tmin=(298.15,'K'), Tmax=(863.718,'K')), NASAPolynomial(coeffs=[4.09294,0.0303476,-1.86049e-05,6.10811e-09,-8.68113e-13,19644.9,3.85549], Tmin=(863.718,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(172.924,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241228,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.15265923328811 [kcal/mol] +Sf298: 71.26642008641241 [cal/(mol-K)] +N 15.57412429 11.86946884 11.86946884 +C 12.00795079 11.96391803 11.96391803 +C 13.16844364 11.09954901 11.09954901 +C 10.73543885 11.56292916 11.56292916 +C 14.41339994 11.48052685 11.48052685 +H 12.2097127 12.99707727 12.99707727 +H 13.02473972 10.05994315 10.05994315 +H 9.91183742 12.25144331 12.25144331 +H 10.49093641 10.53856163 10.53856163 +H 16.03104769 11.80885853 11.80885853 +""", +) + + +entry( + index = 730, + label = "NNN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77437,0.0560131,-6.9859e-05,4.89312e-08,-1.39882e-11,28126,36.0619], Tmin=(298.15,'K'), Tmax=(832.075,'K')), NASAPolynomial(coeffs=[3.63723,0.0251879,-1.42841e-05,4.3996e-09,-6.07186e-13,27059.1,6.30892], Tmin=(832.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(232.903,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215381,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.14557177903633 [kcal/mol] +Sf298: 68.06204415844458 [cal/(mol-K)] +N 11.99543497 10.8835524 10.8835524 +N 10.75216888 11.52487037 11.52487037 +N 13.08160342 11.72664716 11.72664716 +C 14.24620554 11.24005224 11.24005224 +H 12.12574192 10.13067407 10.13067407 +H 10.90209022 12.33724317 12.33724317 +H 10.40278654 11.87090183 11.87090183 +H 15.10012871 11.88858527 11.88858527 +H 14.41541032 10.2070326 10.2070326 +""", +) + + +entry( + index = 731, + label = "C=NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,D} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.49316,0.0494811,-5.97189e-05,4.06754e-08,-1.14259e-11,24749,35.1609], Tmin=(298.15,'K'), Tmax=(837.98,'K')), NASAPolynomial(coeffs=[2.84614,0.0239945,-1.40972e-05,4.38033e-09,-5.97717e-13,23854.2,10.3457], Tmin=(837.98,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(204.893,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189567,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.172873250565125 [kcal/mol] +Sf298: 66.3472905901773 [cal/(mol-K)] +N 13.14557269 10.33589342 10.33589342 +N 11.99185936 10.34903759 10.34903759 +C 13.94436706 11.33236745 11.33236745 +C 10.89549494 10.67160921 10.67160921 +H 14.88479628 11.25503378 11.25503378 +H 13.72695621 12.23568677 12.23568677 +H 9.98520351 10.6054645 10.6054645 +H 10.84300162 11.00152854 11.00152854 +""", +) + + +entry( + index = 732, + label = "N=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {4,S} {6,S} +3 N u0 p1 c0 {2,S} {5,D} +4 N u0 p1 c0 {1,D} {2,S} +5 N u0 p1 c0 {3,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.04588,0.05826,-8.89934e-05,6.98654e-08,-2.16001e-11,33577.7,34.6936], Tmin=(298.15,'K'), Tmax=(785.478,'K')), NASAPolynomial(coeffs=[5.96411,0.0174681,-1.10917e-05,3.74477e-09,-5.54656e-13,32319.4,-2.01556], Tmin=(785.478,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(278.947,'kJ/mol'), Cp0=(0.000344719,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 69.34836111353366 [kcal/mol] +Sf298: 73.56981103944652 [cal/(mol-K)] +O 10.97024437 10.26743035 10.26743035 +N 11.41365624 11.40391634 11.40391634 +N 12.75861452 11.03702275 11.03702275 +N 10.55237668 11.07696044 11.07696044 +N 13.39389948 10.22326931 10.22326931 +H 11.01841653 12.07293707 12.07293707 +H 12.86308463 9.87943692 9.87943692 +""", +) + + +entry( + index = 733, + label = "COCONN=O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {2,S} {5,S} {13,S} +5 N u0 p1 c0 {3,D} {4,S} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.42965,0.0882146,-0.000108879,7.4287e-08,-2.0769e-11,-21441.8,46.5718], Tmin=(298.15,'K'), Tmax=(842.041,'K')), NASAPolynomial(coeffs=[5.43974,0.0413319,-2.53633e-05,8.16641e-09,-1.13813e-12,-23103.9,0.654411], Tmin=(842.041,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.832,'kJ/mol'), Cp0=(0.000344724,'J/(mol*K)'), CpInf=(0.00318799,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.08562247714919 [kcal/mol] +Sf298: 86.25181853164858 [cal/(mol-K)] +O 11.98269093 10.40479756 10.40479756 +O 13.84998739 11.86510208 11.86510208 +O 16.24981877 12.09988083 12.09988083 +N 14.94077935 11.0338361 11.0338361 +N 16.19314145 11.32759122 11.32759122 +C 12.81754514 11.11625482 11.11625482 +C 11.07678283 11.23469016 11.23469016 +H 12.27069664 11.89445105 11.89445105 +H 13.27588512 10.38710358 10.38710358 +H 10.4675597 11.8436259 11.8436259 +H 11.61912641 11.88980429 11.88980429 +H 10.43379628 10.56408541 10.56408541 +H 14.94457252 10.7434967 10.7434967 +""", +) + + +entry( + index = 734, + label = "C=COOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86432,0.0817969,-0.000115505,9.14705e-08,-2.92341e-11,-75433.8,41.5431], Tmin=(298.15,'K'), Tmax=(758.93,'K')), NASAPolynomial(coeffs=[6.64901,0.031651,-1.63833e-05,4.38981e-09,-5.45803e-13,-76877.6,-1.72805], Tmin=(758.93,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-627.551,'kJ/mol'), Cp0=(0.000345807,'J/(mol*K)'), CpInf=(0.00292922,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -146.07500265147357 [kcal/mol] +Sf298: 89.86312586489235 [cal/(mol-K)] +O 11.46753629 11.95658501 11.95658501 +O 13.63375016 9.60732456 9.60732456 +O 9.44704903 11.23828546 11.23828546 +C 10.77307337 11.10622936 11.10622936 +C 14.2049982 10.47999008 10.47999008 +C 14.7082761 11.76739987 11.76739987 +H 14.29770163 12.60602482 12.60602482 +H 11.11957788 10.11797846 10.11797846 +H 14.38701008 10.35528732 10.35528732 +H 15.79626409 11.80535724 11.80535724 +H 14.44294462 11.85165041 11.85165041 +H 9.17424779 12.12359463 12.12359463 +""", +) + + +entry( + index = 735, + label = "CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12942,0.0403133,-4.2182e-05,2.71538e-08,-7.54016e-12,3358.73,33.1879], Tmin=(298.15,'K'), Tmax=(832.978,'K')), NASAPolynomial(coeffs=[1.29755,0.0238571,-1.25487e-05,3.43735e-09,-4.22283e-13,2787.8,17.281], Tmin=(832.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.1072,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189609,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.330465588831698 [kcal/mol] +Sf298: 62.440863604678405 [cal/(mol-K)] +N 13.18442219 11.48060983 11.48060983 +C 10.81245465 10.96195239 10.96195239 +C 11.95309778 11.80045008 11.80045008 +H 10.34763581 11.44826535 11.44826535 +H 10.03529687 10.87103541 10.87103541 +H 11.14343146 9.96333347 9.96333347 +H 11.68769464 12.81360439 12.81360439 +H 13.33230129 10.51851154 10.51851154 +""", +) + + +entry( + index = 736, + label = "CN=NCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {1,D} {4,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.70608,0.0753514,-8.95815e-05,6.08758e-08,-1.72112e-11,4828.07,43.0795], Tmin=(298.15,'K'), Tmax=(829.238,'K')), NASAPolynomial(coeffs=[3.99863,0.0381821,-2.2339e-05,6.81013e-09,-9.09575e-13,3550.4,7.35228], Tmin=(829.238,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(38.8745,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00292964,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.700486998909158 [kcal/mol] +Sf298: 81.36778925274139 [cal/(mol-K)] +O 15.92435798 11.43994856 11.43994856 +N 13.17034398 12.12289965 12.12289965 +N 11.9519968 12.38519756 12.38519756 +C 13.71958179 10.98114512 10.98114512 +C 11.02734354 11.55923593 11.55923593 +C 15.22068296 10.81212786 10.81212786 +H 13.2428372 10.03381551 10.03381551 +H 13.52221368 11.09799847 11.09799847 +H 11.0154717 10.51962071 10.51962071 +H 10.03392588 11.98658848 11.98658848 +H 11.31707743 11.57659482 11.57659482 +H 15.64380738 10.00954565 10.00954565 +""", +) + + +entry( + index = 737, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04782,0.0393617,-5.38786e-05,3.92975e-08,-1.16101e-11,5917.55,3.138], Tmin=(298.15,'K'), Tmax=(793.614,'K')), NASAPolynomial(coeffs=[3.29182,0.017489,-1.25374e-05,4.56938e-09,-6.70319e-13,5228.75,-16.7951], Tmin=(793.614,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(49.1834,'kJ/mol'), Cp0=(1.1119,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 13.8106546472005 [kcal/mol] +Sf298: 13.572073713546306 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.00051231 1.68610604 12.62555801 +Pt 2.86358369 1.68509691 12.6238754 +Pt 5.68049865 1.67856538 12.62655272 +Pt 1.4335578 4.11808078 12.57955936 +Pt 4.2787625 4.11593284 12.63919539 +Pt 7.08630429 4.11769244 12.64579573 +Pt 2.85617973 6.5774098 12.58506178 +Pt 5.68311905 6.54854931 12.66808475 +Pt 8.50768274 6.57749776 12.58656473 +Pt 0.01546226 0.11569825 14.95394702 +Pt 2.87367705 0.10962725 14.95058872 +Pt 5.69556975 0.02817335 14.92150671 +Pt 1.43868681 2.53421366 14.9445883 +Pt 4.2133775 2.47454412 15.07301964 +Pt 7.1516885 2.47887365 15.07994521 +Pt 2.83606391 4.98717353 14.89577674 +Pt 5.68861988 5.14067839 15.09264217 +Pt 8.55099769 4.98727659 14.90266658 +C 5.63120463 4.76489424 18.28950467 +C 5.66254398 4.31683891 17.0397612 +C 5.6783792 3.27356728 16.13912046 +H 5.62126567 5.8231395 18.51527695 +H 5.62405625 4.06019292 19.11538998 +""", +) + + +entry( + index = 738, + label = "CC(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.72404,0.0806166,-0.000104296,7.49024e-08,-2.18702e-11,-38142,41.767], Tmin=(298.15,'K'), Tmax=(816.768,'K')), NASAPolynomial(coeffs=[5.63223,0.0348053,-2.01812e-05,6.26005e-09,-8.64229e-13,-39670.7,-1.47986], Tmin=(816.768,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-318.256,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00292935,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.44337319893837 [kcal/mol] +Sf298: 80.60349087580767 [cal/(mol-K)] +O 11.86053543 13.43851563 13.43851563 +O 14.25968559 10.05893955 10.05893955 +C 11.85418263 12.65668496 12.65668496 +C 10.99078145 11.43556423 11.43556423 +C 13.25803838 12.31918802 12.31918802 +C 13.80468305 11.13182542 11.13182542 +H 11.38436708 13.25360957 13.25360957 +H 10.8556852 10.83800097 10.83800097 +H 10.0128508 11.75625452 11.75625452 +H 11.44705257 10.81440152 10.81440152 +H 13.85873757 13.07620289 13.07620289 +H 12.44595768 14.19701608 14.19701608 +""", +) + + +entry( + index = 739, + label = "O=CCN=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23772,0.0571109,-7.87791e-05,5.92969e-08,-1.80332e-11,-12193.9,35.6842], Tmin=(298.15,'K'), Tmax=(788.672,'K')), NASAPolynomial(coeffs=[4.5155,0.0228614,-1.3642e-05,4.2389e-09,-5.81286e-13,-13259.1,4.70674], Tmin=(788.672,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.834,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00189553,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -21.683167377790372 [kcal/mol] +Sf298: 73.41597830052628 [cal/(mol-K)] +O 13.1827583 12.73195968 12.73195968 +O 9.87829943 11.25266595 11.25266595 +N 11.02500066 10.93505871 10.93505871 +C 11.8855855 10.83777891 10.83777891 +C 13.01445436 11.85370302 11.85370302 +H 12.32267571 9.83476521 9.83476521 +H 11.29192904 10.99354482 10.99354482 +H 13.66774316 11.75038022 11.75038022 +""", +) + + +entry( + index = 740, + label = "C=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.15356,0.0439294,-6.89968e-05,5.8088e-08,-1.93435e-11,3232.11,28.5871], Tmin=(298.15,'K'), Tmax=(736.336,'K')), NASAPolynomial(coeffs=[4.46871,0.0133862,-6.77401e-06,1.75003e-09,-2.14874e-13,2404.18,3.18399], Tmin=(736.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(27.0077,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137907,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.615944275653817 [kcal/mol] +Sf298: 64.61768546109836 [cal/(mol-K)] +O 14.30670001 10.96032253 10.96032253 +C 10.64476461 10.90307251 10.90307251 +C 11.8922689 10.45398392 10.45398392 +C 13.13488243 10.85274275 10.85274275 +H 10.40045108 11.95674086 11.95674086 +H 9.79701579 10.22387745 10.22387745 +""", +) + + +entry( + index = 741, + label = "C=CCOCC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.35022,0.0838697,-7.75548e-05,4.2046e-08,-9.89009e-12,-18891.5,50.005], Tmin=(298.15,'K'), Tmax=(942.051,'K')), NASAPolynomial(coeffs=[1.50501,0.0547615,-3.12061e-05,9.24562e-09,-1.18545e-12,-20183.1,17.3418], Tmin=(942.051,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.645,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.513328253177065 [kcal/mol] +Sf298: 82.3204734574301 [cal/(mol-K)] +O 13.85805197 12.11255679 12.11255679 +C 15.26857305 11.99934375 11.99934375 +C 13.24837889 10.88363642 10.88363642 +C 15.82993093 13.38080109 13.38080109 +C 11.75568642 11.00249569 11.00249569 +C 11.04974729 12.0854961 12.0854961 +H 15.74380554 11.56859685 11.56859685 +H 15.4663181 11.31721141 11.31721141 +H 15.67345917 14.04697863 14.04697863 +H 15.34809587 13.81926738 13.81926738 +H 16.902633 13.31209047 13.31209047 +H 13.61948214 10.55765449 10.55765449 +H 13.53097522 10.08987576 10.08987576 +H 11.24833519 10.09511055 10.09511055 +H 11.53057853 13.0003004 13.0003004 +H 9.96817613 12.08019242 12.08019242 +""", +) + + +entry( + index = 742, + label = "COCONO", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,S} {13,S} +4 N u0 p1 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.02904,0.0813895,-9.77485e-05,6.69644e-08,-1.89908e-11,-31702.4,44.5677], Tmin=(298.15,'K'), Tmax=(830.431,'K')), NASAPolynomial(coeffs=[4.5504,0.0400602,-2.30885e-05,7.02187e-09,-9.4346e-13,-33127.2,4.77187], Tmin=(830.431,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.977,'kJ/mol'), Cp0=(0.00034472,'J/(mol*K)'), CpInf=(0.0031886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.6725529391328 [kcal/mol] +Sf298: 83.62361825748422 [cal/(mol-K)] +O 12.204129 11.77944693 11.77944693 +O 14.32362762 11.0667449 11.0667449 +O 16.05353717 11.38866262 11.38866262 +N 15.32141708 10.39338585 10.39338585 +C 13.0959487 11.07556418 11.07556418 +C 10.86227332 11.71841863 11.71841863 +H 13.25072762 11.58673033 11.58673033 +H 12.76238948 10.04024656 10.04024656 +H 10.25732639 12.29340546 12.29340546 +H 10.77814182 12.15980395 12.15980395 +H 10.49903387 10.68354479 10.68354479 +H 15.96246894 10.10976566 10.10976566 +H 16.34384596 12.06281093 12.06281093 +""", +) + + +entry( + index = 743, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.77137,0.0399485,-3.43785e-05,1.65325e-08,-3.40564e-12,-2791.97,14.5056], Tmin=(298.15,'K'), Tmax=(1032.2,'K')), NASAPolynomial(coeffs=[1.33939,0.0278953,-1.68651e-05,5.22263e-09,-6.66755e-13,-3434.24,-0.600991], Tmin=(1032.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.6638,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.613361843077759 [kcal/mol] +Sf298: 29.671526794292053 [cal/(mol-K)] +44 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.0144354 1.66891128 12.70452314 +Pt 2.83524101 1.62463622 12.568033 +Pt 5.71627155 1.64431135 12.63027815 +Pt 1.46361328 4.07969312 12.5781897 +Pt 4.29577607 4.10598044 12.62579996 +Pt 7.09468756 4.08933442 12.64572675 +Pt 2.86830256 6.54704393 12.60330985 +Pt 5.68380863 6.5091303 12.67254441 +Pt 8.52582464 6.55377187 12.57853128 +Pt 0.08706544 -0.02817326 14.97906054 +Pt 2.90550792 0.00373156 14.94168115 +Pt 5.73743851 -0.02869833 14.93905017 +Pt 1.49913959 2.42713173 14.96759832 +Pt 4.25628876 2.42552654 14.84240624 +Pt 7.15827882 2.40216089 15.2182589 +Pt 2.91329883 4.8950301 14.94815516 +Pt 5.73462429 4.88827119 15.18955091 +Pt 8.63070543 4.93015474 14.84572292 +C 5.12453668 2.24602546 17.88257364 +C 6.45369065 2.71261054 17.33401433 +C 6.70935193 3.9558119 16.68285127 +H 4.25950456 2.66648658 17.36311304 +H 5.03382412 1.15864828 17.93217907 +H 5.0916597 2.62628968 18.9148233 +H 7.28780943 2.37238019 17.95815001 +H 7.56431472 4.51910607 17.08052598 + + The two lowest frequencies, 0.0 and 70.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 744, + label = "CNC(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.80236,0.0777889,-6.94489e-05,3.79081e-08,-9.1802e-12,-6597.89,46.4838], Tmin=(298.15,'K'), Tmax=(913.127,'K')), NASAPolynomial(coeffs=[0.899664,0.0528114,-2.84189e-05,7.95306e-09,-9.79129e-13,-7639.24,19.4929], Tmin=(913.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-57.0935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396415,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.168956055017777 [kcal/mol] +Sf298: 78.57010810245576 [cal/(mol-K)] +N 13.15590782 11.20753305 11.20753305 +C 11.98265171 11.44999381 11.44999381 +C 10.76944387 10.75697457 10.75697457 +C 11.67790444 12.93362568 12.93362568 +C 14.43677929 11.67514687 11.67514687 +H 12.20303607 10.9610659 10.9610659 +H 10.51946705 11.21791969 11.21791969 +H 10.97649844 9.70035355 9.70035355 +H 9.89274332 10.84451167 10.84451167 +H 12.51574045 13.44038947 13.44038947 +H 10.81200902 13.03081155 13.03081155 +H 11.45079875 13.46247552 13.46247552 +H 14.63181005 11.17484492 11.17484492 +H 15.23163227 11.39249364 11.39249364 +H 14.50691024 12.76014393 12.76014393 +H 12.99207663 11.60893747 11.60893747 +""", +) + + +entry( + index = 745, + label = "CC=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.61697,0.0879398,-0.000107317,7.20032e-08,-1.97599e-11,-70825,46.7748], Tmin=(298.15,'K'), Tmax=(856.297,'K')), NASAPolynomial(coeffs=[5.37131,0.041279,-2.55748e-05,8.35942e-09,-1.17772e-12,-72535.5,0.137323], Tmin=(856.297,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-590.603,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00318815,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.33616120828955 [kcal/mol] +Sf298: 84.47354749168105 [cal/(mol-K)] +O 14.29389204 10.65185371 10.65185371 +O 16.46647689 10.78084267 10.78084267 +O 15.24818648 12.25097461 12.25097461 +C 10.5336975 10.76432911 10.76432911 +C 11.95851323 10.43519569 10.43519569 +C 12.99495524 11.03096479 11.03096479 +C 15.31940459 11.32880948 11.32880948 +H 9.99267852 9.87399466 9.87399466 +H 10.00778566 11.14060554 11.14060554 +H 10.46127538 11.52013043 11.52013043 +H 12.14744864 9.67553064 9.67553064 +H 12.94574654 11.80408553 11.80408553 +H 17.19081176 11.27793448 11.27793448 +""", +) + + +entry( + index = 746, + label = "CC=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.8643,0.0503185,-6.87123e-05,5.36826e-08,-1.7052e-11,-14953.8,32.7996], Tmin=(298.15,'K'), Tmax=(761.622,'K')), NASAPolynomial(coeffs=[3.7619,0.0207709,-1.05204e-05,2.74723e-09,-3.33164e-13,-15810.9,7.18838], Tmin=(761.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.645,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189589,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.390599748515022 [kcal/mol] +Sf298: 68.68271627065822 [cal/(mol-K)] +O 14.28641104 10.37712754 10.37712754 +C 10.81499371 10.80283373 10.80283373 +C 12.16447522 11.478414 11.478414 +C 13.28421739 10.89951044 10.89951044 +H 10.90467176 9.80209208 9.80209208 +H 10.3628556 10.71073987 10.71073987 +H 10.13278062 11.37633048 11.37633048 +H 12.25096627 12.48443077 12.48443077 +""", +) + + +entry( + index = 747, + label = "C=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.00545,0.0355379,-4.00741e-05,2.54516e-08,-6.81992e-12,-17277.3,3.40185], Tmin=(298.15,'K'), Tmax=(832.988,'K')), NASAPolynomial(coeffs=[1.92509,0.0214657,-1.47339e-05,5.17131e-09,-7.33385e-13,-17765.5,-10.2008], Tmin=(832.988,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.673,'kJ/mol'), Cp0=(0.00019662,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.40234739452473 [kcal/mol] +Sf298: 13.305779691277882 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.02085077 1.63172093 12.58199976 +Pt 2.85098482 1.63026641 12.57695238 +Pt 5.68957491 1.61905169 12.59882878 +Pt 1.43202081 4.07108073 12.58244967 +Pt 4.29057282 4.08086729 12.64161189 +Pt 7.08101873 4.08467624 12.66646255 +Pt 2.85373095 6.52510655 12.58413959 +Pt 5.68918232 6.51677828 12.61813495 +Pt 8.52058552 6.52222759 12.59212379 +Pt 0.04856322 -0.01476784 14.8897467 +Pt 2.90206637 -0.02071273 14.89670402 +Pt 5.72209939 -0.04087027 14.93597092 +Pt 1.47456421 2.41404808 14.93852019 +Pt 4.29624311 2.38751005 14.92276381 +Pt 7.14671256 2.39749203 14.95134747 +Pt 2.86140382 4.86434429 14.89983892 +Pt 5.7221719 4.84516717 15.06930316 +Pt 8.57307028 4.86417694 14.94209702 +O 5.67938568 5.12348376 17.10260777 +C 5.44802346 4.10354988 17.92381603 +C 6.25276341 3.85648802 18.98608822 +H 4.53681243 3.52129493 17.75741648 +H 5.96902602 3.11899661 19.72449231 +H 7.15788685 4.4305849 19.13901467 +""", +) + + +entry( + index = 748, + label = "CCCOCC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.94249,0.0876405,-7.27595e-05,3.54774e-08,-7.64133e-12,-30164.5,52.4946], Tmin=(298.15,'K'), Tmax=(998.685,'K')), NASAPolynomial(coeffs=[0.462135,0.0619863,-3.42244e-05,9.75141e-09,-1.20086e-12,-31443.6,21.6049], Tmin=(998.685,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-253.846,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448097,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.872688983069104 [kcal/mol] +Sf298: 83.11245184087313 [cal/(mol-K)] +O 13.40161768 11.45791945 11.45791945 +C 11.88045723 11.802768 11.802768 +C 12.81989927 10.87741529 10.87741529 +C 14.34200558 12.51894311 12.51894311 +C 10.72037533 12.34349785 12.34349785 +C 15.63682381 12.07990711 12.07990711 +H 12.4413713 12.63122714 12.63122714 +H 11.49190825 11.21904487 11.21904487 +H 13.87901826 13.3400801 13.3400801 +H 14.55740699 12.89385646 12.89385646 +H 12.25546192 10.02067599 10.02067599 +H 13.59918068 10.48813085 10.48813085 +H 15.47651263 11.77085296 11.77085296 +H 16.09868591 11.25116246 11.25116246 +H 16.34100408 12.91608372 12.91608372 +H 10.13241519 11.52534557 11.52534557 +H 10.05065746 12.95430346 12.95430346 +H 11.0801487 12.95523525 12.95523525 +""", +) + + +entry( + index = 749, + label = "CC(=O)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47668,0.0764943,-9.55417e-05,6.81204e-08,-2.00259e-11,-46939.8,41.4343], Tmin=(298.15,'K'), Tmax=(807.106,'K')), NASAPolynomial(coeffs=[4.68146,0.0360625,-2.0399e-05,6.05228e-09,-8.00221e-13,-48256.7,3.82431], Tmin=(807.106,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-391.309,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.01494106174577 [kcal/mol] +Sf298: 80.96229886996154 [cal/(mol-K)] +O 13.23965162 11.29060824 11.29060824 +O 11.88615025 12.03412401 12.03412401 +C 14.52265684 11.81108443 11.81108443 +C 10.75359365 10.82477694 10.82477694 +C 13.26410283 11.50992462 11.50992462 +C 11.92840318 11.50075047 11.50075047 +H 14.62423345 11.11342087 11.11342087 +H 15.38315927 11.74071353 11.74071353 +H 14.45853212 12.80795871 12.80795871 +H 9.87336568 10.90628896 10.90628896 +H 10.99184516 9.77199416 9.77199416 +H 10.56939502 11.26236701 11.26236701 +""", +) + + +entry( + index = 750, + label = "C=C(C)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,S} {13,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 C u0 p0 c0 {1,S} {2,S} {3,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.83207,0.0898574,-0.000110302,7.35977e-08,-1.99878e-11,-70992.4,47.2196], Tmin=(298.15,'K'), Tmax=(865.673,'K')), NASAPolynomial(coeffs=[5.6944,0.0412174,-2.602e-05,8.69001e-09,-1.24274e-12,-72814.8,-2.046], Tmin=(865.673,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-592.134,'kJ/mol'), Cp0=(0.000344773,'J/(mol*K)'), CpInf=(0.00318864,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.67321195300732 [kcal/mol] +Sf298: 83.82134498028469 [cal/(mol-K)] +O 12.85760932 12.63511927 12.63511927 +O 15.03685365 12.65865253 12.65865253 +O 14.07294206 11.35973811 11.35973811 +C 11.2758732 10.76180373 10.76180373 +C 11.61588868 12.16038201 12.16038201 +C 10.87057708 13.02138621 13.02138621 +C 13.98716248 12.13114845 12.13114845 +H 10.27679376 10.50315428 10.50315428 +H 11.98890291 10.05320505 10.05320505 +H 11.31019028 10.65619797 10.65619797 +H 9.89027608 12.73056185 12.73056185 +H 11.22107447 14.02064689 14.02064689 +H 15.83314657 12.29661938 12.29661938 +""", +) + + +entry( + index = 751, + label = "OC=C=N", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 N u0 p1 c0 {4,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93215,0.0530768,-8.01526e-05,6.33927e-08,-1.97451e-11,-108.24,32.4184], Tmin=(298.15,'K'), Tmax=(783.076,'K')), NASAPolynomial(coeffs=[5.33619,0.0159482,-9.02908e-06,2.83982e-09,-4.12559e-13,-1246.53,-0.869607], Tmin=(783.076,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-1.17046,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163747,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.148876151927265 [kcal/mol] +Sf298: 67.94047600259476 [cal/(mol-K)] +O 9.86839091 11.62740507 11.62740507 +N 13.37333188 11.29603673 11.29603673 +C 10.87116208 10.84422117 10.84422117 +C 12.15545553 11.13579118 11.13579118 +H 10.49054291 9.97119146 9.97119146 +H 10.27471135 12.29746186 12.29746186 +H 13.8283273 11.84608598 11.84608598 +""", +) + + +entry( + index = 752, + label = "CC=CC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {4,S} {5,D} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.7,0.0902641,-8.0865e-05,4.34428e-08,-1.02725e-11,-7049.11,51.0669], Tmin=(298.15,'K'), Tmax=(932.243,'K')), NASAPolynomial(coeffs=[1.15162,0.0608684,-3.35712e-05,9.62516e-09,-1.20446e-12,-8326.71,18.4919], Tmin=(932.243,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-61.3254,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448083,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.675895373657625 [kcal/mol] +Sf298: 83.98843495421339 [cal/(mol-K)] +C 11.71919124 12.07383687 12.07383687 +C 10.92419273 13.07076903 13.07076903 +C 10.91330357 10.77870007 10.77870007 +C 15.58108329 11.69830707 11.69830707 +C 13.05916543 11.77296724 11.77296724 +C 14.24507118 12.00009678 12.00009678 +H 11.8922688 12.53506778 12.53506778 +H 9.96257688 13.30739984 13.30739984 +H 10.72487675 12.65241817 12.65241817 +H 11.4781206 14.00221433 14.00221433 +H 11.46671178 10.07406208 10.07406208 +H 10.70471302 10.28920052 10.28920052 +H 9.95642764 10.99138162 10.99138162 +H 16.14192178 10.98288807 10.98288807 +H 15.47912752 11.2800406 11.2800406 +H 16.19962672 12.59959791 12.59959791 +H 13.03068131 11.33271976 11.33271976 +H 14.26909356 12.44238369 12.44238369 +""", +) + + +entry( + index = 753, + label = "O=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81152,0.0650915,-9.22901e-05,6.7882e-08,-1.9867e-11,-94241.6,37.936], Tmin=(298.15,'K'), Tmax=(818.873,'K')), NASAPolynomial(coeffs=[5.76072,0.0232217,-1.56e-05,5.45188e-09,-8.08839e-13,-95645.7,-1.70786], Tmin=(818.873,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-784.292,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018958,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -184.5695570570226 [kcal/mol] +Sf298: 75.07182677257622 [cal/(mol-K)] +O 12.21394948 10.13390423 10.13390423 +O 14.38750465 10.05907877 10.05907877 +O 13.41503859 12.12572113 12.12572113 +O 10.60968653 11.82909436 11.82909436 +C 13.34779868 10.92809756 10.92809756 +C 10.92189053 10.68040939 10.68040939 +H 10.24669921 9.82324024 9.82324024 +H 15.19111974 10.60040463 10.60040463 +""", +) + + +entry( + index = 754, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.917056,0.019249,-1.79096e-05,8.64822e-09,-1.72308e-12,-54711.1,-4.66614], Tmin=(298.15,'K'), Tmax=(1065.77,'K')), NASAPolynomial(coeffs=[2.59677,0.0129451,-9.03771e-06,3.09889e-09,-4.21423e-13,-55069.1,-12.8768], Tmin=(1065.77,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-454.18,'kJ/mol'), Cp0=(9.12737e-05,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -106.7623666172185 [kcal/mol] +Sf298: 11.073262193328015 [cal/(mol-K)] +40 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01421156 1.56506813 12.61889061 +Pt 2.78453921 1.57814527 12.6525325 +Pt 5.67981673 1.57958405 12.65526236 +Pt 1.40302472 4.01177059 12.59391915 +Pt 4.23345708 4.00843029 12.59182309 +Pt 7.06272514 4.00973491 12.5962365 +Pt 2.81042316 6.46608067 12.58014268 +Pt 5.65580218 6.46274735 12.58121982 +Pt 8.47911342 6.49606349 12.57104551 +Pt -0.03416931 -0.2130074 14.88512423 +Pt 2.80165025 -0.2010192 14.94347708 +Pt 5.61651158 -0.19489702 14.94404054 +Pt 1.41291296 2.26260203 14.98475296 +Pt 4.20974504 2.27315046 14.94530095 +Pt 7.00419238 2.26039476 14.99375079 +Pt 2.80790548 4.742178 14.91397126 +Pt 5.61795235 4.73810279 14.91947751 +Pt 8.46387673 4.7787343 14.85991259 +O 7.32232632 2.38940858 17.1371108 +O 9.6225375 2.36548104 17.12598865 +C 8.47477762 2.40597845 17.66440351 +H 8.48465096 2.46369189 18.7627584 +""", +) + + +entry( + index = 755, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.213891,0.0276105,-2.36285e-05,1.22463e-08,-2.90747e-12,-6603.64,0.151009], Tmin=(298.15,'K'), Tmax=(835.458,'K')), NASAPolynomial(coeffs=[0.903647,0.02226,-1.40223e-05,4.58102e-09,-6.13766e-13,-6790.37,-5.03958], Tmin=(835.458,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-54.5549,'kJ/mol'), Cp0=(0.000189925,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.18215920169601 [kcal/mol] +Sf298: 12.347528496853895 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05518652 1.60257341 12.55875706 +Pt 2.88757733 1.64947959 12.70658687 +Pt 5.6572793 1.63690773 12.6024377 +Pt 1.4001852 4.0755793 12.57837916 +Pt 4.24616413 4.0866807 12.61437287 +Pt 7.07330729 4.08956207 12.6025142 +Pt 2.832854 6.55707857 12.57834228 +Pt 5.67752566 6.481876 12.70669495 +Pt 8.49241162 6.53904485 12.60878594 +Pt -0.0455577 0.02891269 14.96496375 +Pt 2.79743493 0.01894709 14.98797022 +Pt 5.61888522 0.02420612 14.94757997 +Pt 1.36743047 2.47614891 14.96494096 +Pt 4.17467835 2.47815496 15.08533419 +Pt 7.14174106 2.41481425 14.81862691 +Pt 2.72218664 4.9664472 14.85554442 +Pt 5.60317143 4.95239192 15.08573193 +Pt 8.45060831 4.92881816 14.94763461 +N 5.05892834 3.61654828 16.61670585 +C 4.28358819 4.0637134 17.7943961 +H 4.90216608 4.73787256 18.39501336 +H 3.38018972 4.58514189 17.48323025 +H 4.00853922 3.18981729 18.3940287 +H 5.89322445 3.13484839 16.95096472 +""", +) + + +entry( + index = 756, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.579778,0.0145232,-1.58053e-05,9.8407e-09,-2.63847e-12,-28478.8,4.53165], Tmin=(298.15,'K'), Tmax=(816.129,'K')), NASAPolynomial(coeffs=[1.61124,0.00946783,-6.5139e-06,2.25093e-09,-3.13553e-13,-28647.2,-0.234971], Tmin=(816.129,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-236.799,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.20941554302901 [kcal/mol] +Sf298: 22.937172278898554 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01754016 1.62983286 12.58739861 +Pt 2.817489 1.62827958 12.58271433 +Pt 5.64739037 1.63468583 12.59737638 +Pt 1.39926885 4.08350039 12.58050927 +Pt 4.25147636 4.09498048 12.65002366 +Pt 7.0407233 4.09411327 12.64753061 +Pt 2.81862027 6.53512161 12.59963266 +Pt 5.64465039 6.51045631 12.65313567 +Pt 8.47785615 6.5346958 12.59530783 +Pt -0.04142633 -0.00196926 14.94194475 +Pt 2.79797023 0.00186046 14.92819486 +Pt 5.62552022 -0.00975452 14.92362617 +Pt 1.37672167 2.44199187 14.9073662 +Pt 4.20386134 2.43379147 14.93100835 +Pt 7.04518148 2.43016872 14.93451245 +Pt 2.78504661 4.89261734 14.92555127 +Pt 5.63291159 4.89877845 15.20400228 +Pt 8.46656447 4.89241644 14.92171981 +O 6.63088089 5.10219957 17.87759735 +C 5.66580403 4.90272595 17.19331981 +H 4.66369238 4.69202879 17.61591715 + + The two lowest frequencies, 24.8 and 85.7 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 757, + label = "NCOC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07782,0.0642335,-8.07597e-05,5.6904e-08,-1.63948e-11,-46914.2,38.5932], Tmin=(298.15,'K'), Tmax=(824.447,'K')), NASAPolynomial(coeffs=[4.16479,0.0290903,-1.68127e-05,5.18911e-09,-7.11349e-13,-48108.3,5.05081], Tmin=(824.447,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-391.064,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241237,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -90.59111820962684 [kcal/mol] +Sf298: 73.6935092389097 [cal/(mol-K)] +O 12.80126569 10.64860056 10.64860056 +O 13.72665673 12.31883791 12.31883791 +N 10.8726222 12.08242502 12.08242502 +C 11.48551191 10.88776046 10.88776046 +C 13.79976351 11.45516995 11.45516995 +H 10.91272128 10.01262109 10.01262109 +H 11.68928689 10.87369478 10.87369478 +H 9.94083194 11.97620116 11.97620116 +H 10.96541858 12.87576508 12.87576508 +H 14.71382458 11.20719762 11.20719762 +""", +) + + +entry( + index = 758, + label = "CC(=O)C#N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {2,T} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76068,0.0569415,-8.45952e-05,6.88404e-08,-2.23956e-11,-10348.3,32.9892], Tmin=(298.15,'K'), Tmax=(748.916,'K')), NASAPolynomial(coeffs=[5.17097,0.0199158,-1.04301e-05,2.8145e-09,-3.53159e-13,-11386.5,1.55279], Tmin=(748.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-86.091,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189608,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.816768704835567 [kcal/mol] +Sf298: 72.9979105654808 [cal/(mol-K)] +O 11.86421158 9.96454946 9.96454946 +N 14.45899561 11.50501833 11.50501833 +C 10.95516449 11.87555539 11.87555539 +C 12.03190385 10.9311761 10.9311761 +C 13.39388141 11.25057223 11.25057223 +H 10.9674146 11.9523677 11.9523677 +H 9.98466396 11.53138307 11.53138307 +H 11.16286582 12.87700295 12.87700295 +""", +) + + +entry( + index = 759, + label = "NOON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.33026,0.064484,-0.000111779,9.94591e-08,-3.41808e-11,4267.47,29.9485], Tmin=(298.15,'K'), Tmax=(723.779,'K')), NASAPolynomial(coeffs=[8.03234,0.0127384,-4.53268e-06,6.70257e-10,-5.64195e-14,2912.25,-12.1935], Tmin=(723.779,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(35.9981,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00189622,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.780681887526159 [kcal/mol] +Sf298: 74.38684150887009 [cal/(mol-K)] +O 13.37117724 9.84661187 9.84661187 +O 11.49319039 9.21757832 9.21757832 +N 13.44409164 11.0045775 11.0045775 +N 10.90336603 10.16642988 10.16642988 +H 13.53102396 11.05681506 11.05681506 +H 13.04674016 11.81155664 11.81155664 +H 11.08545887 10.27287343 10.27287343 +H 10.60922638 10.99776493 10.99776493 +""", +) + + +entry( + index = 760, + label = "N=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.23139,0.0600554,-6.77763e-05,4.37373e-08,-1.1814e-11,-12863.4,40.4819], Tmin=(298.15,'K'), Tmax=(858.525,'K')), NASAPolynomial(coeffs=[2.75377,0.0321668,-1.9045e-05,5.89246e-09,-7.92541e-13,-13891,12.5205], Tmin=(858.525,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.216,'kJ/mol'), Cp0=(0.000344707,'J/(mol*K)'), CpInf=(0.00241352,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.20451310526966 [kcal/mol] +Sf298: 74.16652288789201 [cal/(mol-K)] +O 9.52035274 11.72492735 11.72492735 +N 13.42147375 11.79828592 11.79828592 +C 11.53902025 10.72023949 10.72023949 +C 12.84227828 11.48045525 11.48045525 +C 10.36221522 11.69400343 11.69400343 +H 11.46382176 10.05068035 10.05068035 +H 11.46917435 10.15652837 10.15652837 +H 13.21552243 11.76859531 11.76859531 +H 10.33452535 12.40057766 12.40057766 +H 14.27109079 12.33855708 12.33855708 +""", +) + + +entry( + index = 761, + label = "CC(=C)N=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.54082,0.0651773,-7.31473e-05,4.71894e-08,-1.27431e-11,24802.8,40.5507], Tmin=(298.15,'K'), Tmax=(859.901,'K')), NASAPolynomial(coeffs=[2.97222,0.0348838,-2.03093e-05,6.22928e-09,-8.35974e-13,23682.6,10.1115], Tmin=(859.901,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(204.82,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267128,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.83323758324015 [kcal/mol] +Sf298: 73.4162769992846 [cal/(mol-K)] +N 13.09151594 12.73841878 12.73841878 +N 13.4480455 13.7749934 13.7749934 +C 12.34740555 10.44732278 10.44732278 +C 12.04081196 11.9134851 11.9134851 +C 10.86607481 12.45423521 12.45423521 +H 13.19371487 10.20902668 10.20902668 +H 11.48584019 9.86103676 9.86103676 +H 12.62814057 10.15203559 10.15203559 +H 10.69170395 13.52076866 13.52076866 +H 10.03157028 11.83417433 11.83417433 +H 12.91925151 13.88351442 13.88351442 +""", +) + + +entry( + index = 762, + label = "NC#N", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.743229,0.037835,-6.63048e-05,5.96203e-08,-2.06637e-11,11709.5,25.2114], Tmin=(298.15,'K'), Tmax=(719.073,'K')), NASAPolynomial(coeffs=[4.78219,0.00709942,-2.19122e-06,1.80653e-10,1.22278e-15,10914.9,0.376565], Tmin=(719.073,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(97.6911,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112033,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.21952345364195 [kcal/mol] +Sf298: 59.20507955109334 [cal/(mol-K)] +N 10.64364457 10.70665868 10.70665868 +N 13.10188995 10.67392784 10.67392784 +C 11.95655222 10.6547005 10.6547005 +H 10.31614079 9.98106158 9.98106158 +H 10.03595933 10.84036797 10.84036797 +""", +) + + +entry( + index = 763, + label = "NCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34319,0.046824,-5.77642e-05,4.0594e-08,-1.1656e-11,-24043.1,33.7073], Tmin=(298.15,'K'), Tmax=(830.861,'K')), NASAPolynomial(coeffs=[2.98967,0.0211487,-1.14086e-05,3.39714e-09,-4.63098e-13,-24929.2,8.96777], Tmin=(830.861,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.72,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189565,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.89906227255746 [kcal/mol] +Sf298: 63.75299827961732 [cal/(mol-K)] +O 10.33111613 11.51937279 11.51937279 +N 12.6490283 11.48467589 11.48467589 +C 11.3893723 10.79881705 10.79881705 +H 11.53622999 9.91101978 9.91101978 +H 11.05356298 10.49455477 10.49455477 +H 12.58146955 12.28771382 12.28771382 +H 12.99066681 11.80415702 11.80415702 +H 10.01115057 12.21670779 12.21670779 +""", +) + + +entry( + index = 764, + label = "CNNC", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {11,S} +2 N u0 p1 c0 {1,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.4007,0.0585912,-5.52711e-05,3.22883e-08,-8.32152e-12,11805.2,40.0203], Tmin=(298.15,'K'), Tmax=(873.695,'K')), NASAPolynomial(coeffs=[1.04877,0.0382208,-2.02991e-05,5.60373e-09,-6.86121e-13,11027.7,19.1549], Tmin=(873.695,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.6766,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292943,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.765185392297376 [kcal/mol] +Sf298: 71.38169445864808 [cal/(mol-K)] +N 12.00114234 10.74055924 10.74055924 +N 12.82965051 11.82204647 11.82204647 +C 10.59129164 11.12169142 11.12169142 +C 14.22295389 11.57781665 11.57781665 +H 10.42877801 11.94671201 11.94671201 +H 9.99330187 10.26514848 10.26514848 +H 10.2460087 11.43757952 11.43757952 +H 14.61266448 10.60910234 10.60910234 +H 14.83864308 12.37407027 12.37407027 +H 14.30523844 11.60192498 11.60192498 +H 12.14880135 9.91174329 9.91174329 +H 12.76163107 11.90918125 11.90918125 +""", +) + + +entry( + index = 765, + label = "CC(O)CC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {4,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7641,0.0813769,-8.62009e-05,5.2473e-08,-1.34724e-11,-48352.1,46.6002], Tmin=(298.15,'K'), Tmax=(892.199,'K')), NASAPolynomial(coeffs=[3.05629,0.0463144,-2.72501e-05,8.42235e-09,-1.12864e-12,-49747.5,9.76363], Tmin=(892.199,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-404.096,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344695,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.04447062884559 [kcal/mol] +Sf298: 80.11976830559729 [cal/(mol-K)] +O 11.32298212 10.22050538 10.22050538 +O 13.38143916 11.14112033 11.14112033 +C 11.42009247 11.63413208 11.63413208 +C 12.88893711 12.09136457 12.09136457 +C 10.57432256 12.44396618 12.44396618 +C 13.70853377 11.8501749 11.8501749 +H 11.00530979 11.77325515 11.77325515 +H 13.41537207 11.56500434 11.56500434 +H 12.964817 13.15738642 13.15738642 +H 10.93083203 12.32134379 12.32134379 +H 9.53677323 12.1107753 12.1107753 +H 10.60370614 13.50906068 13.50906068 +H 14.69500934 12.36471151 12.36471151 +H 11.72820901 10.04778385 10.04778385 +""", +) + + +entry( + index = 766, + label = "OCCC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.93011,0.0634642,-8.02315e-05,5.7381e-08,-1.68131e-11,-14880.9,38.4357], Tmin=(298.15,'K'), Tmax=(812.463,'K')), NASAPolynomial(coeffs=[4.10914,0.0288061,-1.62414e-05,4.87125e-09,-6.54763e-13,-16024.7,5.93767], Tmin=(812.463,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-124.617,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241295,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.904162861051415 [kcal/mol] +Sf298: 74.6503159580716 [cal/(mol-K)] +O 10.50809974 12.88943856 12.88943856 +N 14.28919001 12.48797648 12.48797648 +C 12.1324375 11.01639308 11.01639308 +C 10.88836739 11.64394032 11.64394032 +C 13.33364014 11.83809211 11.83809211 +H 11.93830777 10.83615986 10.83615986 +H 12.32719214 10.04021046 10.04021046 +H 10.07178686 10.91322004 10.91322004 +H 11.09907667 11.85677899 11.85677899 +H 10.14692635 12.730006 12.730006 +""", +) + + +entry( + index = 767, + label = "C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77505,0.0591579,-5.33162e-05,2.87018e-08,-6.76491e-12,-650.058,41.769], Tmin=(298.15,'K'), Tmax=(938.685,'K')), NASAPolynomial(coeffs=[0.86575,0.0393837,-2.17199e-05,6.26351e-09,-7.89378e-13,-1521.38,19.6731], Tmin=(938.685,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.22127,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00292914,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.8640387940003729 [kcal/mol] +Sf298: 71.06999480110805 [cal/(mol-K)] +C 13.27341871 11.87878766 11.87878766 +C 14.4208281 11.10588665 11.10588665 +C 11.96588612 11.70174779 11.70174779 +C 10.86270633 11.17491348 11.17491348 +H 13.53202047 12.94546154 12.94546154 +H 13.16656701 11.5671222 11.5671222 +H 14.22580296 10.03140911 10.03140911 +H 15.36854281 11.2909551 11.2909551 +H 14.53615148 11.41028698 11.41028698 +H 11.9489431 12.022935 12.022935 +H 10.83632292 10.84274218 10.84274218 +H 9.94961809 11.06483058 11.06483058 +""", +) + + +entry( + index = 768, + label = "CC=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37513,0.0607267,-6.6453e-05,4.26899e-08,-1.15223e-11,1833.55,38.9799], Tmin=(298.15,'K'), Tmax=(862.875,'K')), NASAPolynomial(coeffs=[2.61589,0.0329518,-1.81654e-05,5.37902e-09,-7.11211e-13,799.74,10.9608], Tmin=(862.875,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(13.8689,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267117,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.994805658608622 [kcal/mol] +Sf298: 70.05149567610465 [cal/(mol-K)] +N 13.69285112 11.91152765 11.91152765 +C 10.69719099 12.49598886 12.49598886 +C 11.42966989 11.19663559 11.19663559 +C 12.73239064 10.97254946 10.97254946 +H 9.95604465 12.43690846 12.43690846 +H 11.36031705 13.33301964 13.33301964 +H 10.14874464 12.76659651 12.76659651 +H 10.85051152 10.35509465 10.35509465 +H 13.14779843 9.98691233 9.98691233 +H 14.47738748 11.52409415 11.52409415 +H 13.33848163 12.73902853 12.73902853 +""", +) + + +entry( + index = 769, + label = "O=C(O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {2,S} {4,D} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03701,0.067181,-9.61005e-05,7.02528e-08,-2.03094e-11,-96289.6,38.4503], Tmin=(298.15,'K'), Tmax=(830.12,'K')), NASAPolynomial(coeffs=[6.19967,0.0226765,-1.56885e-05,5.67883e-09,-8.63645e-13,-97823.3,-4.39225], Tmin=(830.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-801.456,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00189582,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -188.64644299905126 [kcal/mol] +Sf298: 74.48198900457943 [cal/(mol-K)] +O 14.1987085 10.29396809 10.29396809 +O 11.01025895 10.755256 10.755256 +O 13.6638833 11.02260163 11.02260163 +O 11.67565448 11.05893393 11.05893393 +C 13.35199773 10.73130005 10.73130005 +C 11.92459081 10.85838306 10.85838306 +H 15.08711234 10.26292188 10.26292188 +H 10.13519033 10.86792645 10.86792645 +""", +) + + +entry( + index = 770, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 771, + label = "C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86425,0.0613414,-7.99981e-05,5.71953e-08,-1.65699e-11,-7553.8,36.941], Tmin=(298.15,'K'), Tmax=(822.784,'K')), NASAPolynomial(coeffs=[4.41033,0.025975,-1.55211e-05,4.9513e-09,-6.95421e-13,-8750.86,3.26452], Tmin=(822.784,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.687,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.488338681208104 [kcal/mol] +Sf298: 71.18695786956177 [cal/(mol-K)] +O 15.57532074 11.78593931 11.78593931 +C 12.05669119 12.01757829 12.01757829 +C 13.17700442 11.09436634 11.09436634 +C 10.7671687 11.64341017 11.64341017 +C 14.44749591 11.46713621 11.46713621 +H 12.3082003 13.07052669 13.07052669 +H 13.00647053 10.02390378 10.02390378 +H 9.97598783 12.37509489 12.37509489 +H 10.47679411 10.60128522 10.60128522 +""", +) + + +entry( + index = 772, + label = "CCC(=O)OCOC", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {6,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {2,S} {3,D} {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.94078,0.102565,-0.000105214,6.30455e-08,-1.61547e-11,-73978.3,54.1018], Tmin=(298.15,'K'), Tmax=(886.214,'K')), NASAPolynomial(coeffs=[3.15302,0.0615185,-3.5739e-05,1.07811e-08,-1.41079e-12,-75590.1,11.3281], Tmin=(886.214,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-617.654,'kJ/mol'), Cp0=(0.000344732,'J/(mol*K)'), CpInf=(0.00448125,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -143.09080520143192 [kcal/mol] +Sf298: 92.7498274633622 [cal/(mol-K)] +O 12.00914426 11.5941909 11.5941909 +O 14.08358091 11.8675348 11.8675348 +O 14.7657825 9.74936546 9.74936546 +C 16.31644726 11.60432882 11.60432882 +C 17.50888777 10.89866086 10.89866086 +C 12.75775479 11.41317867 11.41317867 +C 10.65476183 11.16419288 11.16419288 +C 14.99892889 10.93425284 10.93425284 +H 16.27175297 12.65439976 12.65439976 +H 16.41602315 11.56729486 11.56729486 +H 18.44048202 11.3858393 11.3858393 +H 17.42892386 10.93869198 10.93869198 +H 17.5556109 9.85148154 9.85148154 +H 12.76726395 10.36156643 10.36156643 +H 12.38326424 12.05836649 12.05836649 +H 10.59691811 10.08852265 10.08852265 +H 10.14778135 11.71115153 11.71115153 +H 10.15747455 11.37821548 11.37821548 +""", +) + + +entry( + index = 773, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.1093,0.0148151,-4.85252e-06,-2.20505e-09,1.47613e-12,-21731.4,3.1383], Tmin=(298.15,'K'), Tmax=(868.537,'K')), NASAPolynomial(coeffs=[0.694742,0.0175015,-1.08341e-05,3.41644e-09,-4.38491e-13,-21688.7,4.91114], Tmin=(868.537,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-180.432,'kJ/mol'), Cp0=(8.31566,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.31293057937992 [kcal/mol] +Sf298: 27.107476796224667 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01090848 1.65130287 12.57518825 +Pt 2.82370947 1.65024684 12.57637053 +Pt 5.65201124 1.63685511 12.59786261 +Pt 1.40533646 4.08989535 12.58221845 +Pt 4.26139798 4.10592834 12.66358554 +Pt 7.04366634 4.1047393 12.66213381 +Pt 2.81877631 6.53971773 12.58779867 +Pt 5.65160827 6.53441838 12.61915334 +Pt 8.4847408 6.53806235 12.58778164 +Pt -0.03764326 0.01893994 14.8825341 +Pt 2.81607833 0.02368872 14.88356135 +Pt 5.63341185 -0.00543287 14.92964982 +Pt 1.38697584 2.45121846 14.92958098 +Pt 4.20794129 2.42920632 14.93581903 +Pt 7.06514486 2.42097029 14.93381647 +Pt 2.77870419 4.9013274 14.92412564 +Pt 5.64169198 4.86317031 15.09432838 +Pt 8.49291473 4.89892794 14.92950644 +O 5.61376937 5.22051366 17.06105698 +C 5.76852441 4.16534045 17.9958706 +H 6.75527034 3.68843447 17.92491674 +H 5.67316609 4.63016979 18.98540215 +H 4.99120018 3.39622199 17.89328008 + + The two lowest frequencies, 0.0 and 89.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 774, + label = "CCCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,D} {3,S} {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.31552,0.0980816,-8.83929e-05,4.69194e-08,-1.08754e-11,-34528.7,55.4258], Tmin=(298.15,'K'), Tmax=(949.495,'K')), NASAPolynomial(coeffs=[1.40457,0.0655564,-3.70063e-05,1.08369e-08,-1.37424e-12,-35994.7,18.5815], Tmin=(949.495,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-290.157,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00474004,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.07717019936567 [kcal/mol] +Sf298: 89.70586260014808 [cal/(mol-K)] +O 14.33432934 9.91383335 9.91383335 +C 11.86456232 11.94829268 11.94829268 +C 13.02503601 11.69122356 11.69122356 +C 15.31259772 12.09024994 12.09024994 +C 10.64492894 12.56271812 12.56271812 +C 16.29509113 12.40167136 12.40167136 +C 14.23512462 11.11528608 11.11528608 +H 11.59138478 11.00004449 11.00004449 +H 12.20586814 12.61410987 12.61410987 +H 13.28774692 12.63017688 12.63017688 +H 12.70367655 10.97308399 10.97308399 +H 14.84899081 13.02113562 13.02113562 +H 15.84708298 11.63650557 11.63650557 +H 9.829647 12.71865684 12.71865684 +H 10.89086434 13.52947408 13.52947408 +H 10.27645981 11.91002758 11.91002758 +H 17.07756633 13.07942507 13.07942507 +H 16.76981278 11.4856899 11.4856899 +H 15.78984223 12.87569029 12.87569029 +""", +) + + +entry( + index = 775, + label = "CC(=O)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.22841,0.0722335,-9.70113e-05,7.04204e-08,-2.06106e-11,-71806.7,39.8647], Tmin=(298.15,'K'), Tmax=(816.427,'K')), NASAPolynomial(coeffs=[5.55744,0.0291826,-1.79049e-05,5.81643e-09,-8.25563e-13,-73241.1,-0.738869], Tmin=(816.427,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-597.942,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241251,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -139.676924978058 [kcal/mol] +Sf298: 78.039199391344 [cal/(mol-K)] +O 14.48974373 11.51249644 11.51249644 +O 12.17396342 11.58520352 11.58520352 +O 13.40565517 10.39198921 10.39198921 +C 10.8121927 10.97784254 10.97784254 +C 12.09989044 11.23653771 11.23653771 +C 13.39380899 10.9930268 10.9930268 +H 10.74679966 11.63044067 11.63044067 +H 10.79633008 9.9539168 9.9539168 +H 9.97401561 11.15500709 11.15500709 +H 15.25177883 11.3053686 11.3053686 +""", +) + + +entry( + index = 776, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.69126,0.0253579,-2.07341e-05,9.6025e-09,-1.96877e-12,-36418.3,5.07241], Tmin=(298.15,'K'), Tmax=(940.147,'K')), NASAPolynomial(coeffs=[1.76819,0.0207759,-1.34236e-05,4.41852e-09,-5.90268e-13,-36620.8,-0.0567003], Tmin=(940.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-302.571,'kJ/mol'), Cp0=(8.32285,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.05159835705575 [kcal/mol] +Sf298: 31.253640882443268 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.06692782 1.65600479 12.58733122 +Pt 2.89725658 1.66419725 12.58282787 +Pt 5.72813074 1.66369024 12.59183366 +Pt 1.48447438 4.11342785 12.58372576 +Pt 4.3392095 4.12379898 12.6423047 +Pt 7.12946934 4.12687375 12.64551048 +Pt 2.9042524 6.56746726 12.59463453 +Pt 5.73662768 6.53770693 12.65831795 +Pt 8.56039834 6.56474691 12.59672228 +Pt 0.15492622 0.06420891 14.94314149 +Pt 2.98650693 0.07328717 14.92623113 +Pt 5.81819653 0.05801655 14.92414284 +Pt 1.57013331 2.51157533 14.92333083 +Pt 4.39280245 2.50053955 14.93486944 +Pt 7.23792626 2.49563235 14.91541474 +Pt 2.98013809 4.96363916 14.91699187 +Pt 5.81215943 4.95692415 15.22377251 +Pt 8.65838794 4.96232863 14.92115506 +O 7.16692045 4.92203087 17.6892393 +C 4.81138849 4.8557267 18.10796507 +C 6.05244677 4.90206264 17.22588174 +H 3.91674735 4.55750865 17.56775871 +H 5.01087066 4.17254125 18.93685862 +H 4.66874882 5.86403976 18.5090978 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 777, + label = "CN=NN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {5,S} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {1,D} {3,S} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27317,0.0602305,-9.75851e-05,8.52281e-08,-2.94034e-11,25204,31.468], Tmin=(298.15,'K'), Tmax=(713.417,'K')), NASAPolynomial(coeffs=[6.29938,0.0177799,-8.34563e-06,1.85075e-09,-1.90877e-13,24123.3,-2.50928], Tmin=(713.417,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(209.98,'kJ/mol'), Cp0=(0.000344736,'J/(mol*K)'), CpInf=(0.00189559,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.24189950298985 [kcal/mol] +Sf298: 76.55560203978705 [cal/(mol-K)] +O 15.11704135 10.97953751 10.97953751 +N 11.86776116 10.15942635 10.15942635 +N 12.69961585 11.04609256 11.04609256 +N 14.25152595 10.19589216 10.19589216 +C 10.4595047 10.61880323 10.61880323 +H 10.37340616 11.70677554 11.70677554 +H 9.93583307 10.17499076 10.17499076 +H 10.03470893 10.19789393 10.19789393 +""", +) + + +entry( + index = 778, + label = "1Nu0p1c0{2,T}{4,vdW}2Cu0p0c0{1,T}{3,S}3Hu0p0c0{2,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.563998,0.0290851,-5.75134e-05,5.60242e-08,-2.09493e-11,5402.64,-4.83069], Tmin=(298.15,'K'), Tmax=(662.416,'K')), NASAPolynomial(coeffs=[4.57675,0.00485429,-2.64478e-06,8.03946e-10,-1.08989e-13,4871.01,-22.5372], Tmin=(662.416,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(46.0232,'kJ/mol'), Cp0=(2.27812e-08,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 12.828241960872674 [kcal/mol] +Sf298: 9.834697461088332 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04139282 1.60448558 12.59234434 +Pt 2.79633208 1.60983336 12.57874908 +Pt 5.6187515 1.60701968 12.58010162 +Pt 1.35328665 4.06711732 12.64660882 +Pt 4.20468375 4.05838579 12.58004194 +Pt 7.05491914 4.07077679 12.65194709 +Pt 2.78760075 6.51034345 12.59367894 +Pt 5.6189386 6.51308483 12.5943782 +Pt 8.44791951 6.48958295 12.64966388 +Pt -0.10285284 -0.06683516 14.94595491 +Pt 2.71051732 -0.03588002 14.92701969 +Pt 5.57893296 -0.03832533 14.92992127 +Pt 1.33251687 2.35296454 14.91836235 +Pt 4.14546576 2.3851325 14.94101516 +Pt 6.96172243 2.35361556 14.91528416 +Pt 2.76366165 4.83960647 14.92543776 +Pt 5.52570978 4.84030441 14.91892712 +Pt 8.38418289 4.83456504 15.08382953 +N 8.34886903 4.79107413 17.07484211 +C 8.26988688 4.70922138 18.22523365 +H 8.20781428 4.63784798 19.28695389 +""", +) + + +entry( + index = 779, + label = "NCCN", + molecule = """ +1 N u0 p1 c0 {3,S} {9,S} {10,S} +2 N u0 p1 c0 {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.74847,0.0624972,-6.3008e-05,3.77279e-08,-9.63519e-12,-304.903,41.3538], Tmin=(298.15,'K'), Tmax=(896.39,'K')), NASAPolynomial(coeffs=[1.97017,0.0369798,-2.03096e-05,5.97353e-09,-7.79396e-13,-1330.18,14.3899], Tmin=(896.39,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.21407,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 1.723105049413677 [kcal/mol] +Sf298: 71.81504179359872 [cal/(mol-K)] +N 10.71729615 11.93719753 11.93719753 +N 13.59678692 11.97532076 11.97532076 +C 11.54489138 10.71886641 10.71886641 +C 12.97219623 11.07041458 11.07041458 +H 11.10725116 10.07326324 10.07326324 +H 11.57970655 10.14888551 10.14888551 +H 12.94955824 11.49068768 11.49068768 +H 13.56322847 10.15028782 10.15028782 +H 10.92407598 12.42033152 12.42033152 +H 9.73390557 11.69094052 11.69094052 +H 13.28111353 12.92699482 12.92699482 +H 14.60358556 11.98795569 11.98795569 +""", +) + + +entry( + index = 780, + label = "CC(C=N)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 N u0 p1 c0 {5,D} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.09668,0.0692706,-7.39458e-05,4.51696e-08,-1.15807e-11,-20307.8,42.7286], Tmin=(298.15,'K'), Tmax=(896.428,'K')), NASAPolynomial(coeffs=[2.7653,0.0386525,-2.27143e-05,7.07059e-09,-9.55899e-13,-21538.1,10.3735], Tmin=(896.428,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-170.651,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.79969825990812 [kcal/mol] +Sf298: 73.77371520483844 [cal/(mol-K)] +O 13.01826626 12.73094542 12.73094542 +N 10.96224159 12.0296045 12.0296045 +C 13.01118974 11.3883537 11.3883537 +C 14.32467385 11.07477592 11.07477592 +C 11.81658203 11.10815264 11.10815264 +H 12.93212795 10.70954154 10.70954154 +H 15.16247726 11.284508 11.284508 +H 14.42361823 11.70125435 11.70125435 +H 14.37001803 10.02392843 10.02392843 +H 11.75176207 10.09604311 10.09604311 +H 12.19080131 13.13254342 13.13254342 +H 10.19988774 11.72824794 11.72824794 +""", +) + + +entry( + index = 781, + label = "NCC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.96207,0.0653978,-8.50666e-05,6.17784e-08,-1.82349e-11,-10523.2,38.3199], Tmin=(298.15,'K'), Tmax=(810.335,'K')), NASAPolynomial(coeffs=[4.61917,0.0279761,-1.5798e-05,4.79253e-09,-6.54449e-13,-11751.9,3.33888], Tmin=(810.335,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.3552,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241326,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.161523502718914 [kcal/mol] +Sf298: 74.84824961441527 [cal/(mol-K)] +O 14.59227704 10.03357859 10.03357859 +N 10.69665021 10.46996064 10.46996064 +C 11.51234853 11.55576951 11.55576951 +C 12.80145775 11.76256745 11.76256745 +C 13.75139965 10.85063731 10.85063731 +H 11.72495949 11.2753554 11.2753554 +H 11.00630308 12.53034241 12.53034241 +H 12.9668485 12.65899997 12.65899997 +H 10.4297163 10.70386894 10.70386894 +H 9.83763477 10.35864149 10.35864149 +""", +) + + +entry( + index = 782, + label = "C=COO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.58344,0.0578917,-8.05619e-05,5.96347e-08,-1.75837e-11,-10999.5,35.2072], Tmin=(298.15,'K'), Tmax=(817.115,'K')), NASAPolynomial(coeffs=[4.98692,0.0208351,-1.25405e-05,4.14108e-09,-6.06239e-13,-12236.8,0.213133], Tmin=(817.115,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-92.1694,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.475049209813303 [kcal/mol] +Sf298: 68.86688191250262 [cal/(mol-K)] +O 12.96445812 11.45871963 11.45871963 +O 14.22527623 11.99750045 11.99750045 +C 11.9172053 11.80139447 11.80139447 +C 10.86236312 10.99176656 10.99176656 +H 12.00132196 12.78044965 12.78044965 +H 10.84807384 10.02144125 10.02144125 +H 9.97427333 11.33187115 11.33187115 +H 14.60192625 11.16940946 11.16940946 +""", +) + + +entry( + index = 783, + label = "CC=CN=C", + molecule = """ +1 N u0 p1 c0 {4,S} {5,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {1,S} {3,D} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.82075,0.0666729,-6.93984e-05,4.23672e-08,-1.10209e-11,10887.1,42.402], Tmin=(298.15,'K'), Tmax=(879.027,'K')), NASAPolynomial(coeffs=[2.23536,0.0391149,-2.23729e-05,6.70261e-09,-8.77741e-13,9822.38,13.9657], Tmin=(879.027,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(88.8948,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293007,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.194408622855704 [kcal/mol] +Sf298: 75.06471904399815 [cal/(mol-K)] +N 11.99636883 11.99096305 11.99096305 +C 14.64319248 12.18671821 12.18671821 +C 13.58417107 11.16029966 11.16029966 +C 12.3943265 11.07941206 11.07941206 +C 10.83626741 11.8501857 11.8501857 +H 14.35378125 12.88676402 12.88676402 +H 14.85003885 12.7465394 12.7465394 +H 15.58383147 11.70490418 11.70490418 +H 13.7946961 10.40619997 10.40619997 +H 11.69841334 10.27783448 10.27783448 +H 10.50695683 12.55133259 12.55133259 +H 10.14046189 11.04943347 11.04943347 +""", +) + + +entry( + index = 784, + label = "CCCCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,D} {4,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.1939,0.0815462,-7.29569e-05,3.8648e-08,-8.99195e-12,-29733.9,49.8716], Tmin=(298.15,'K'), Tmax=(942.266,'K')), NASAPolynomial(coeffs=[1.00079,0.0552528,-3.11059e-05,9.04187e-09,-1.13799e-12,-30901.5,20.3534], Tmin=(942.266,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.72,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.103784817160076 [kcal/mol] +Sf298: 82.79895038243947 [cal/(mol-K)] +O 14.68702182 12.265489 12.265489 +C 12.77128644 10.82402587 10.82402587 +C 11.87660534 12.06366132 12.06366132 +C 14.22722522 11.07021702 11.07021702 +C 10.42431378 11.78907955 11.78907955 +C 15.05030522 11.89547158 11.89547158 +H 11.90640165 12.4139085 12.4139085 +H 12.28030081 12.87054675 12.87054675 +H 12.74615666 10.46615041 10.46615041 +H 12.36566053 10.01885845 10.01885845 +H 14.30135404 11.55058106 11.55058106 +H 14.77396926 10.12221552 10.12221552 +H 10.35868482 11.47574796 11.47574796 +H 9.80424406 12.68004196 12.68004196 +H 9.98900948 10.99491226 10.99491226 +H 16.07277459 12.1432821 12.1432821 +""", +) + + +entry( + index = 785, + label = "[O-]N=[NH2+]", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.04886,0.03797,-6.17349e-05,5.1898e-08,-1.70212e-11,1911.29,27.8442], Tmin=(298.15,'K'), Tmax=(750.858,'K')), NASAPolynomial(coeffs=[4.30395,0.00945497,-4.77136e-06,1.32283e-09,-1.82425e-13,1107.43,3.55364], Tmin=(750.858,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.9791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112036,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.632579259032864 [kcal/mol] +Sf298: 61.33892408942111 [cal/(mol-K)] +O 12.94466977 10.94816969 10.94816969 +N 10.80650807 10.65893145 10.65893145 +N 12.03616329 10.12250977 10.12250977 +H 10.03186429 10.01790486 10.01790486 +H 10.68643061 11.66820545 11.66820545 +""", +) + + +entry( + index = 786, + label = "CCCCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {18,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.00002,0.0902636,-7.87512e-05,4.03807e-08,-9.05622e-12,-33467.9,53.5097], Tmin=(298.15,'K'), Tmax=(974.874,'K')), NASAPolynomial(coeffs=[1.04877,0.0613415,-3.42496e-05,9.94806e-09,-1.25192e-12,-34842.3,19.6828], Tmin=(974.874,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-281.278,'kJ/mol'), Cp0=(0.000344703,'J/(mol*K)'), CpInf=(0.0044808,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.327089879715885 [kcal/mol] +Sf298: 85.58342932848859 [cal/(mol-K)] +O 9.975165 11.11940034 11.11940034 +C 12.94542187 12.08843087 12.08843087 +C 12.36216139 10.90942341 10.90942341 +C 14.40266437 11.90389418 11.90389418 +C 10.90539197 11.10788774 11.10788774 +C 15.41196508 11.81070376 11.81070376 +H 14.67388666 12.74635315 12.74635315 +H 14.47501853 11.00584994 11.00584994 +H 12.87102931 13.00044211 13.00044211 +H 12.33469943 12.26068768 12.26068768 +H 12.43263773 9.99138094 9.99138094 +H 12.94566922 10.7448572 10.7448572 +H 10.58484307 10.27204673 10.27204673 +H 10.80480662 12.02747618 12.02747618 +H 16.43497966 11.77495544 11.77495544 +H 15.25724111 10.91657791 10.91657791 +H 15.33354525 12.6799681 12.6799681 +H 10.10934003 11.92926529 11.92926529 +""", +) + + +entry( + index = 787, + label = "OCOOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {5,S} {11,S} +4 O u0 p2 c0 {6,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.32812,0.0830089,-0.000104193,7.10099e-08,-1.96258e-11,-64746.3,44.664], Tmin=(298.15,'K'), Tmax=(855.239,'K')), NASAPolynomial(coeffs=[5.58701,0.0366344,-2.28554e-05,7.60539e-09,-1.09135e-12,-66442.2,-1.6201], Tmin=(855.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-539.931,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -125.46956081336634 [kcal/mol] +Sf298: 80.88778971742667 [cal/(mol-K)] +O 12.92274696 11.13825328 11.13825328 +O 11.87090917 11.48987036 11.48987036 +O 14.69141007 12.28575866 12.28575866 +O 10.14528623 11.79202494 11.79202494 +C 14.13302691 11.04332969 11.04332969 +C 10.63372438 11.03988567 11.03988567 +H 13.9835995 10.39783597 10.39783597 +H 14.81728302 10.58901713 10.58901713 +H 10.71188747 10.01085197 10.01085197 +H 9.98746107 11.11013265 11.11013265 +H 14.17480632 12.64851881 12.64851881 +H 10.05883007 12.71275784 12.71275784 +""", +) + + +entry( + index = 788, + label = "COC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78311,0.0502632,-5.45318e-05,3.45099e-08,-9.22203e-12,-18292.4,37.1136], Tmin=(298.15,'K'), Tmax=(864.495,'K')), NASAPolynomial(coeffs=[2.01267,0.0280741,-1.60324e-05,4.82175e-09,-6.36923e-13,-19121.7,14.6749], Tmin=(864.495,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-153.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215427,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.393270389155724 [kcal/mol] +Sf298: 67.76630412952947 [cal/(mol-K)] +O 12.03846245 10.28015422 10.28015422 +N 13.30690029 11.79459461 11.79459461 +C 10.85144826 11.02001871 11.02001871 +C 13.21219354 10.76156847 10.76156847 +H 10.90500793 12.04011526 12.04011526 +H 10.756366 11.04833498 11.04833498 +H 10.02426258 10.47753366 10.47753366 +H 14.02558568 10.1286805 10.1286805 +H 14.28073431 11.97934378 11.97934378 +""", +) + + +entry( + index = 789, + label = "CC(O)=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38086,0.0734923,-9.65698e-05,7.01029e-08,-2.05791e-11,-40551.3,39.3649], Tmin=(298.15,'K'), Tmax=(816.002,'K')), NASAPolynomial(coeffs=[5.41544,0.0303776,-1.73227e-05,5.36514e-09,-7.47286e-13,-41987,-1.28444], Tmin=(816.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-338.172,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267189,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.5387209808937 [kcal/mol] +Sf298: 76.09889926560848 [cal/(mol-K)] +O 11.31719897 12.83026111 12.83026111 +O 13.71794718 10.307112 10.307112 +C 10.7163138 10.9588514 10.9588514 +C 11.76886206 11.71688822 11.71688822 +C 13.06663913 11.41032231 11.41032231 +H 11.11166617 10.09225428 10.09225428 +H 9.9355129 10.6045814 10.6045814 +H 10.23139095 11.59634154 11.59634154 +H 13.73848951 12.03958692 12.03958692 +H 10.70004374 13.33012897 13.33012897 +H 13.09523783 9.75555305 9.75555305 +""", +) + + +entry( + index = 790, + label = "[O-]N=[NH+]C(=O)CC", + molecule = """ +1 O u0 p2 c0 {7,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {7,S} {13,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {1,D} {3,S} {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18524,0.0879059,-0.000110856,7.76977e-08,-2.22791e-11,-22405,45.0982], Tmin=(298.15,'K'), Tmax=(825.703,'K')), NASAPolynomial(coeffs=[5.68723,0.0400812,-2.3978e-05,7.55442e-09,-1.04214e-12,-24035.4,-0.640147], Tmin=(825.703,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.629,'kJ/mol'), Cp0=(0.000344699,'J/(mol*K)'), CpInf=(0.00318892,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.90502680055144 [kcal/mol] +Sf298: 85.7871678087673 [cal/(mol-K)] +O 13.19967807 12.14595587 12.14595587 +O 15.90565893 12.19510268 12.19510268 +N 14.13994289 11.44985242 11.44985242 +N 15.53198191 11.71316031 11.71316031 +C 11.74729573 11.05198775 11.05198775 +C 10.57418112 11.3005657 11.3005657 +C 13.06541875 11.61818607 11.61818607 +H 11.55366613 11.48953632 11.48953632 +H 11.89109873 9.97765347 9.97765347 +H 9.66000569 10.87337658 10.87337658 +H 10.75803514 10.84816669 10.84816669 +H 10.41867556 12.36844009 12.36844009 +H 13.95220169 11.02597374 11.02597374 +""", +) + + +entry( + index = 791, + label = "CCOC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {2,D} {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.64245,0.0935855,-9.26207e-05,5.36965e-08,-1.33697e-11,-58686.9,51.5945], Tmin=(298.15,'K'), Tmax=(905.526,'K')), NASAPolynomial(coeffs=[2.48126,0.0577077,-3.32011e-05,9.95935e-09,-1.29701e-12,-60158.4,13.2069], Tmin=(905.526,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-490.501,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422277,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -113.13250032049244 [kcal/mol] +Sf298: 86.78559737182489 [cal/(mol-K)] +O 13.7381043 12.17234235 12.17234235 +O 13.96030756 10.51887736 10.51887736 +C 11.8022707 10.86090837 10.86090837 +C 15.16252058 12.49204182 12.49204182 +C 10.91799061 12.08001403 12.08001403 +C 15.9866733 11.65339015 11.65339015 +C 13.27161304 11.14608122 11.14608122 +H 11.76502727 10.16520358 10.16520358 +H 11.44642754 10.30717647 10.30717647 +H 15.21483806 13.55352258 13.55352258 +H 15.46956466 12.33704472 12.33704472 +H 17.0365346 11.95163633 11.95163633 +H 15.91632682 10.59464148 10.59464148 +H 15.64733856 11.79959383 11.79959383 +H 10.96008565 12.79329747 12.79329747 +H 11.22811772 12.59715516 12.59715516 +H 9.87860579 11.76812826 11.76812826 +""", +) + + +entry( + index = 792, + label = "CN=NCO", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21938,0.0675235,-8.20204e-05,5.72704e-08,-1.65589e-11,-3101.41,40.3319], Tmin=(298.15,'K'), Tmax=(817.563,'K')), NASAPolynomial(coeffs=[3.85315,0.0329196,-1.85301e-05,5.49704e-09,-7.26896e-13,-4257.82,7.63585], Tmin=(817.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-26.8294,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267147,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.340477783296122 [kcal/mol] +Sf298: 77.38875667219902 [cal/(mol-K)] +O 14.53378849 10.16777688 10.16777688 +N 12.74302071 11.36296794 11.36296794 +N 12.01641998 10.55977678 10.55977678 +C 14.18068135 11.20501906 11.20501906 +C 10.58710562 10.77423156 10.77423156 +H 14.60409202 11.03668402 11.03668402 +H 14.52714447 12.18581077 12.18581077 +H 10.17803922 9.83957614 9.83957614 +H 10.40645973 11.59711985 11.59711985 +H 10.10062963 10.96638217 10.96638217 +H 15.46416901 10.28018297 10.28018297 +""", +) + + +entry( + index = 793, + label = "C=CCCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.67361,0.0863975,-8.17575e-05,4.4462e-08,-1.03261e-11,-21216.2,51.1143], Tmin=(298.15,'K'), Tmax=(961.402,'K')), NASAPolynomial(coeffs=[2.07313,0.0541678,-3.14741e-05,9.59535e-09,-1.25984e-12,-22705.8,14.0453], Tmin=(961.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-179.204,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396364,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.16604538962859 [kcal/mol] +Sf298: 82.0304316123073 [cal/(mol-K)] +O 16.02378059 12.40638577 12.40638577 +C 13.79085428 11.3962535 11.3962535 +C 12.53544289 10.81742976 10.81742976 +C 14.81257577 11.98105891 11.98105891 +C 11.66795212 11.85085158 11.85085158 +C 10.44986031 12.19661732 12.19661732 +H 13.48048835 12.16761518 12.16761518 +H 14.28095832 10.60348153 10.60348153 +H 11.94213465 10.2784281 10.2784281 +H 12.85994569 10.07661383 10.07661383 +H 14.38045049 12.81302155 12.81302155 +H 15.12896214 11.21668813 11.21668813 +H 12.08235428 12.35006048 12.35006048 +H 9.86609959 12.9559232 12.9559232 +H 9.99213718 11.72380242 11.72380242 +H 15.80561333 13.13522961 13.13522961 +""", +) + + +entry( + index = 794, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 795, + label = "O=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.19507,0.0413174,-6.07237e-05,4.94735e-08,-1.62463e-11,-34038.6,29.803], Tmin=(298.15,'K'), Tmax=(738.887,'K')), NASAPolynomial(coeffs=[3.56254,0.0155604,-8.4318e-06,2.29005e-09,-2.80955e-13,-34741.6,8.29028], Tmin=(738.887,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-282.99,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137858,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.58956777978204 [kcal/mol] +Sf298: 65.60825324476541 [cal/(mol-K)] +O 12.48437829 11.0086774 11.0086774 +O 10.26556653 9.91790144 9.91790144 +C 12.10447051 10.64955138 10.64955138 +C 10.64465284 10.2679404 10.2679404 +H 12.76863348 10.57333466 10.57333466 +H 9.97818446 10.33960834 10.33960834 +""", +) + + +entry( + index = 796, + label = "[O-]N=[NH+]CC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {9,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09991,0.0700558,-9.18287e-05,6.61291e-08,-1.93793e-11,-14989.1,40.3143], Tmin=(298.15,'K'), Tmax=(811.408,'K')), NASAPolynomial(coeffs=[4.95132,0.0303687,-1.84674e-05,5.85893e-09,-8.11124e-13,-16295.8,3.15379], Tmin=(811.408,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.487,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00241205,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.80948636729297 [kcal/mol] +Sf298: 79.48480928524393 [cal/(mol-K)] +O 10.67495698 12.9642255 12.9642255 +O 15.1726417 12.3606896 12.3606896 +N 13.13786515 11.64004367 11.64004367 +N 14.29098929 11.66302679 11.66302679 +C 11.99407581 10.9644937 10.9644937 +C 10.74876186 11.83193766 11.83193766 +H 12.25710605 10.62637146 10.62637146 +H 11.72834829 10.06244975 10.06244975 +H 13.05090367 12.27665344 12.27665344 +H 9.87646712 11.32310765 11.32310765 +""", +) + + +entry( + index = 797, + label = "NOCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85428,0.0647494,-8.34754e-05,6.07014e-08,-1.80513e-11,-22011.5,38.5539], Tmin=(298.15,'K'), Tmax=(802.251,'K')), NASAPolynomial(coeffs=[4.35851,0.0287912,-1.62513e-05,4.8455e-09,-6.47466e-13,-23168.9,5.34474], Tmin=(802.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-183.803,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241261,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.96074762223406 [kcal/mol] +Sf298: 76.27209897060612 [cal/(mol-K)] +O 11.77875697 11.72813282 11.72813282 +O 14.94906784 10.76295527 10.76295527 +N 10.99604884 10.68393494 10.68393494 +C 12.95904888 11.96076281 11.96076281 +C 13.94251507 10.79711452 10.79711452 +H 13.43601496 12.82717071 12.82717071 +H 12.73005393 12.21806198 12.21806198 +H 13.68458054 9.98376619 9.98376619 +H 10.69965916 10.09471205 10.09471205 +H 10.15274339 11.18121762 11.18121762 +""", +) + + +entry( + index = 798, + label = "CC(C)C(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.2777,0.0949992,-7.82918e-05,3.87345e-08,-8.56988e-12,-17090.3,53.0538], Tmin=(298.15,'K'), Tmax=(972.323,'K')), NASAPolynomial(coeffs=[0.262811,0.0680871,-3.67663e-05,1.02572e-08,-1.24642e-12,-18361.9,21.6844], Tmin=(972.323,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.234,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00499841,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.525792569934485 [kcal/mol] +Sf298: 84.35163839485696 [cal/(mol-K)] +C 13.43718321 11.75032278 11.75032278 +C 11.94114838 11.67563038 11.67563038 +C 13.97099903 13.17943796 13.17943796 +C 14.3456438 10.96972361 10.96972361 +C 11.62585935 12.37340545 12.37340545 +C 11.00750573 12.1920036 12.1920036 +H 13.49956611 11.24913697 11.24913697 +H 11.7223872 10.60648802 10.60648802 +H 14.99925577 13.15108355 13.15108355 +H 13.37992672 13.75107974 13.75107974 +H 13.98152027 13.73138781 13.73138781 +H 15.3587381 10.89310578 10.89310578 +H 13.97337906 9.95481691 9.95481691 +H 14.41967849 11.46293539 11.46293539 +H 11.80904546 13.44967473 13.44967473 +H 12.22131827 11.9760444 11.9760444 +H 10.57282327 12.2364336 12.2364336 +H 9.96442032 11.97546047 11.97546047 +H 11.09446498 13.27407903 13.27407903 +H 11.23145674 11.72242869 11.72242869 +""", +) + + +entry( + index = 799, + label = "O=NC#N", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {4,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.204554,0.0388451,-7.83968e-05,7.63176e-08,-2.8328e-11,26983.6,22.8791], Tmin=(298.15,'K'), Tmax=(672.889,'K')), NASAPolynomial(coeffs=[6.01809,0.00428418,-1.34865e-06,-2.31034e-11,3.69319e-14,26201.3,-2.86425], Tmin=(672.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(225.434,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861598,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 56.06897099652325 [kcal/mol] +Sf298: 65.09438259101404 [cal/(mol-K)] +O 10.01597327 10.04827836 10.04827836 +N 10.91081443 10.87472901 10.87472901 +N 13.40334287 10.28439555 10.28439555 +C 12.23761671 10.37699444 10.37699444 +""", +) + + +entry( + index = 800, + label = "C=COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {8,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.88826,0.0735805,-9.45752e-05,6.43852e-08,-1.76299e-11,-65805.1,42.2075], Tmin=(298.15,'K'), Tmax=(863.817,'K')), NASAPolynomial(coeffs=[5.34961,0.0308032,-2.02927e-05,7.05584e-09,-1.03785e-12,-67401,-1.00743], Tmin=(863.817,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-548.595,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241289,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -128.00047360539088 [kcal/mol] +Sf298: 76.14293150464026 [cal/(mol-K)] +O 13.04829255 10.32519647 10.32519647 +O 15.20806382 10.44055497 10.44055497 +O 13.95982823 12.0221774 12.0221774 +C 11.69703697 10.65628021 10.65628021 +C 14.04656429 11.04259852 11.04259852 +C 11.13006261 11.66384046 11.66384046 +H 11.12966284 9.91527038 9.91527038 +H 10.05013771 11.71646381 11.71646381 +H 11.67393131 12.40967609 12.40967609 +H 15.91772108 10.95131188 10.95131188 +""", +) + + +entry( + index = 801, + label = "C=C=C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21894,0.0712967,-9.23919e-05,6.72434e-08,-1.99176e-11,-5883.2,38.8082], Tmin=(298.15,'K'), Tmax=(807.945,'K')), NASAPolynomial(coeffs=[4.97426,0.030734,-1.70856e-05,5.10594e-09,-6.90801e-13,-7207.15,1.02791], Tmin=(807.945,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.846,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002671,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.681165259849926 [kcal/mol] +Sf298: 75.84664281211789 [cal/(mol-K)] +O 11.22986046 12.55681537 12.55681537 +C 10.60423968 10.89428927 10.89428927 +C 11.67041006 11.61149312 11.61149312 +C 14.22400377 11.10799985 11.10799985 +C 12.95548241 11.38573412 11.38573412 +H 9.98611202 11.60799911 11.60799911 +H 11.04734262 10.19826739 10.19826739 +H 9.94761034 10.33138561 10.33138561 +H 14.85875254 11.63717016 11.63717016 +H 14.70891683 10.33910617 10.33910617 +H 10.26634769 12.60600662 12.60600662 +""", +) + + +entry( + index = 802, + label = "CN=NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {9,S} +2 N u0 p1 c0 {1,S} {10,S} {11,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2,0.0685426,-8.58069e-05,6.12189e-08,-1.79266e-11,32848.6,39.2544], Tmin=(298.15,'K'), Tmax=(812.962,'K')), NASAPolynomial(coeffs=[4.33219,0.031485,-1.74371e-05,5.15678e-09,-6.87831e-13,31623.9,4.47506], Tmin=(812.962,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(272.126,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 68.14888533251863 [kcal/mol] +Sf298: 75.80019061540627 [cal/(mol-K)] +N 11.85937493 11.28888264 11.28888264 +N 10.60011567 11.7122117 11.7122117 +N 13.98831384 11.17012215 11.17012215 +N 12.95962436 11.88903363 11.88903363 +C 15.17279434 11.85252655 11.85252655 +H 14.93887678 12.83546084 12.83546084 +H 15.89895769 11.95786827 11.95786827 +H 15.62461536 11.21402293 11.21402293 +H 11.93395804 10.27367748 10.27367748 +H 10.65177968 11.88525735 11.88525735 +H 10.37185362 12.59186877 12.59186877 +""", +) + + +entry( + index = 803, + label = "C=C=C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24267,0.0671753,-8.14871e-05,5.6853e-08,-1.64026e-11,25318,38.4677], Tmin=(298.15,'K'), Tmax=(820.351,'K')), NASAPolynomial(coeffs=[3.86266,0.0325284,-1.8133e-05,5.36536e-09,-7.11135e-13,24152.2,5.59595], Tmin=(820.351,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(209.434,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267159,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 53.097998922176714 [kcal/mol] +Sf298: 73.25469046696207 [cal/(mol-K)] +C 10.80705863 12.05970897 12.05970897 +C 11.92229103 11.05735061 11.05735061 +C 15.72076739 11.97406399 11.97406399 +C 13.20674071 11.36482314 11.36482314 +C 14.43651888 11.66742919 11.66742919 +H 11.19092967 13.07058504 13.07058504 +H 10.19157003 12.03686217 12.03686217 +H 10.14467518 11.82019768 11.82019768 +H 11.63553476 10.01255308 10.01255308 +H 16.485648 11.21330336 11.21330336 +H 16.05697969 13.00282738 13.00282738 +""", +) + + +entry( + index = 804, + label = "O=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.57139,0.0374206,-5.22109e-05,3.70717e-08,-1.05009e-11,-27347,4.80197], Tmin=(298.15,'K'), Tmax=(830.817,'K')), NASAPolynomial(coeffs=[3.11957,0.0148361,-1.14362e-05,4.3535e-09,-6.5582e-13,-28126.5,-16.9598], Tmin=(830.817,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-227.757,'kJ/mol'), Cp0=(0.000838684,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.752741463024606 [kcal/mol] +Sf298: 9.914215074457609 [cal/(mol-K)] +40 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01489518 1.65625227 12.64133162 +Pt 2.80620631 1.64907004 12.60940735 +Pt 5.67155724 1.6569889 12.65022742 +Pt 1.38943067 4.08861845 12.64131577 +Pt 4.22157914 4.09083476 12.58610343 +Pt 7.06653914 4.0932549 12.63094082 +Pt 2.80995659 6.55079213 12.58997314 +Pt 5.64616535 6.55826314 12.58612445 +Pt 8.47891483 6.51946042 12.65027215 +Pt -0.06343303 0.01735911 14.92728468 +Pt 2.77894527 0.03021899 14.94803429 +Pt 5.60738121 0.0317993 14.94477075 +Pt 1.44365088 2.43566428 15.0763146 +Pt 4.19453158 2.48207667 14.94800797 +Pt 7.0075267 2.49043199 15.08979914 +Pt 2.78445088 4.95009704 14.92723373 +Pt 5.55936234 4.96340832 14.89075924 +Pt 8.42516305 4.94590603 15.08964528 +O 9.71176414 2.56588637 17.96794426 +C 7.96691136 3.57316425 16.55822828 +C 9.19634665 2.8638306 16.92616906 +H 7.34469766 3.93268171 17.38249954 +""", +) + + +entry( + index = 805, + label = "O=C(O)OOCO", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {6,S} {10,S} +4 O u0 p2 c0 {7,S} {11,S} +5 O u0 p2 c0 {7,D} +6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {4,S} {5,D} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.22401,0.087759,-0.000120147,8.56467e-08,-2.43244e-11,-91815.2,44.8275], Tmin=(298.15,'K'), Tmax=(840.785,'K')), NASAPolynomial(coeffs=[7.35564,0.0326701,-2.1867e-05,7.72082e-09,-1.15413e-12,-93762.5,-9.02964], Tmin=(840.785,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-764.753,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.00267207,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -179.00703435655163 [kcal/mol] +Sf298: 84.0348716471515 [cal/(mol-K)] +O 12.00424763 11.27321876 11.27321876 +O 13.03621804 11.93249414 11.93249414 +O 10.13684993 11.95913904 11.95913904 +O 15.03333242 11.79020702 11.79020702 +O 14.11978606 9.87755873 9.87755873 +C 10.93360076 10.8918122 10.8918122 +C 14.07201333 11.04970895 11.04970895 +H 11.33848787 10.30471647 10.30471647 +H 10.32385822 10.27257161 10.27257161 +H 10.58874986 12.42047066 12.42047066 +H 15.76535589 11.18156518 11.18156518 +""", +) + + +entry( + index = 806, + label = "ONC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43773,0.0640484,-9.62073e-05,7.48455e-08,-2.29237e-11,-12526.8,35.2016], Tmin=(298.15,'K'), Tmax=(793.557,'K')), NASAPolynomial(coeffs=[6.42439,0.0193826,-1.17875e-05,3.9317e-09,-5.85459e-13,-13933.5,-5.50478], Tmin=(793.557,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-104.57,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189576,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.100234221967153 [kcal/mol] +Sf298: 73.01643737535636 [cal/(mol-K)] +O 14.05006115 10.998424 10.998424 +O 9.81905621 10.28288985 10.28288985 +N 13.01361741 11.25396759 11.25396759 +C 11.83406862 11.75299925 11.75299925 +C 10.76831604 10.96301979 10.96301979 +H 13.45563194 12.0052755 12.0052755 +H 11.78385485 12.68179615 12.68179615 +H 14.18354952 10.04345664 10.04345664 +""", +) + + +entry( + index = 807, + label = "[O-]N=[NH+]C=N", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.63221,0.0587541,-8.00908e-05,5.82481e-08,-1.69992e-11,11721.8,36.946], Tmin=(298.15,'K'), Tmax=(819.663,'K')), NASAPolynomial(coeffs=[4.72856,0.0228318,-1.43499e-05,4.77628e-09,-6.89496e-13,10515.2,2.89854], Tmin=(819.663,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(96.7205,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189544,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.72747045200603 [kcal/mol] +Sf298: 72.30014594345852 [cal/(mol-K)] +O 12.34827663 13.40053359 13.40053359 +N 12.25702301 11.71171957 11.71171957 +N 11.59328498 12.71608598 12.71608598 +N 10.38174252 10.80090549 10.80090549 +C 11.63112751 10.78685505 10.78685505 +H 13.26342801 11.66497949 11.66497949 +H 12.36316678 10.0807544 10.0807544 +H 10.13706191 10.04394698 10.04394698 +""", +) + + +entry( + index = 808, + label = "C=C=C=C=N", + molecule = """ +1 N u0 p1 c0 {5,D} {8,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00072,0.0635537,-9.96657e-05,8.14199e-08,-2.60947e-11,38291.2,31.6236], Tmin=(298.15,'K'), Tmax=(764.403,'K')), NASAPolynomial(coeffs=[6.7742,0.0176413,-9.58175e-06,2.86331e-09,-4.0558e-13,36949.6,-8.35383], Tmin=(764.403,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(318.312,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189587,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 79.06303619347375 [kcal/mol] +Sf298: 70.3585466080357 [cal/(mol-K)] +N 15.76180717 10.04729089 10.04729089 +C 10.72719156 10.80680928 10.80680928 +C 12.02714658 10.61263201 10.61263201 +C 13.28206336 10.40264555 10.40264555 +C 14.54763604 10.25230454 10.25230454 +H 10.30685624 11.77262728 11.77262728 +H 10.03861701 10.00193046 10.00193046 +H 16.3226296 10.1906212 10.1906212 +""", +) + + +entry( + index = 809, + label = "CC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28522,0.0853871,-0.000100915,6.87244e-08,-1.94435e-11,-49313,44.8808], Tmin=(298.15,'K'), Tmax=(831.6,'K')), NASAPolynomial(coeffs=[4.55524,0.0428681,-2.42273e-05,7.25197e-09,-9.64899e-13,-50783.5,3.86011], Tmin=(831.6,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.523,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00344724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -94.51647383819552 [kcal/mol] +Sf298: 83.4625409366705 [cal/(mol-K)] +O 11.41101805 13.27777938 13.27777938 +O 13.65410904 13.25199424 13.25199424 +C 11.96154994 11.98996964 11.98996964 +C 11.02501941 11.13508349 11.13508349 +C 14.2126781 10.95521952 10.95521952 +C 13.32102507 12.1846072 12.1846072 +H 12.15634807 11.45569123 11.45569123 +H 11.4336829 10.13751735 10.13751735 +H 10.06008671 11.01672544 11.01672544 +H 10.86137743 11.62669517 11.62669517 +H 13.8643234 10.29779839 10.29779839 +H 15.22994628 11.26640117 11.26640117 +H 14.19640221 10.37688299 10.37688299 +H 10.54900438 13.15040332 13.15040332 +""", +) + + +entry( + index = 810, + label = "CN=CC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.82205,0.0665729,-6.9316e-05,4.23242e-08,-1.10056e-11,12434.7,42.4636], Tmin=(298.15,'K'), Tmax=(879.968,'K')), NASAPolynomial(coeffs=[2.24724,0.038978,-2.22668e-05,6.67147e-09,-8.74304e-13,11366.8,13.9603], Tmin=(879.968,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.758,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0029299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.261480303632354 [kcal/mol] +Sf298: 75.11971609848592 [cal/(mol-K)] +N 13.87855605 10.53361284 10.53361284 +C 14.76175162 11.28084221 11.28084221 +C 11.82884707 11.50166317 11.50166317 +C 12.60675963 10.66675207 10.66675207 +C 10.48724041 11.52394464 11.52394464 +H 14.56332185 11.06331018 11.06331018 +H 14.66836103 12.36334838 12.36334838 +H 15.79230793 11.00067695 11.00067695 +H 12.36610927 12.11442774 12.11442774 +H 12.0091696 10.07837756 10.07837756 +H 9.92342323 12.13838658 12.13838658 +H 9.91677467 10.92265216 10.92265216 +""", +) + + +entry( + index = 811, + label = "CC=CC#N", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,T} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.81127,0.0616612,-7.6649e-05,5.47939e-08,-1.61654e-11,10937.1,37.6375], Tmin=(298.15,'K'), Tmax=(805.452,'K')), NASAPolynomial(coeffs=[3.73137,0.0291665,-1.61283e-05,4.69676e-09,-6.14625e-13,9883.23,7.48916], Tmin=(805.452,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(90.0984,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241258,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 24.36614214420021 [kcal/mol] +Sf298: 73.6152355569352 [cal/(mol-K)] +N 11.37444454 13.20230994 13.20230994 +C 10.56409264 11.25016674 11.25016674 +C 11.9267036 10.9208645 10.9208645 +C 12.51373117 11.44959895 11.44959895 +C 11.88176814 12.41563056 12.41563056 +H 10.62605325 11.64120567 11.64120567 +H 9.95055153 10.34504245 10.34504245 +H 10.05191552 11.98217235 11.98217235 +H 12.49603855 10.18758587 10.18758587 +H 13.51159927 11.14759364 11.14759364 +""", +) + + +entry( + index = 812, + label = "ON=C=C", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.98684,0.0536853,-8.07968e-05,6.35381e-08,-1.96826e-11,12410.3,32.0643], Tmin=(298.15,'K'), Tmax=(786.423,'K')), NASAPolynomial(coeffs=[5.37373,0.0162474,-9.38946e-06,3.00522e-09,-4.39703e-13,11252.6,-1.67783], Tmin=(786.423,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(102.884,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163728,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.036450761636928 [kcal/mol] +Sf298: 66.92397077261276 [cal/(mol-K)] +O 13.97439085 10.66385143 10.66385143 +N 12.74022154 10.04009435 10.04009435 +C 10.50969715 11.24426053 11.24426053 +C 11.69608355 10.68798267 10.68798267 +H 9.90290304 11.14044103 11.14044103 +H 10.10999485 11.81238531 11.81238531 +H 13.75101955 11.5570943 11.5570943 +""", +) + + +entry( + index = 813, + label = "NNN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.15537,0.0493357,-6.67395e-05,5.05096e-08,-1.53436e-11,25005.7,32.9915], Tmin=(298.15,'K'), Tmax=(798.704,'K')), NASAPolynomial(coeffs=[3.94103,0.0188003,-9.38556e-06,2.63111e-09,-3.5543e-13,24032,4.95095], Tmin=(798.704,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(207.337,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189569,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.781958805355515 [kcal/mol] +Sf298: 65.31185408567255 [cal/(mol-K)] +N 11.97990639 10.94195817 10.94195817 +N 12.86948133 11.95614258 11.95614258 +N 10.70611733 11.52805006 11.52805006 +H 11.84934486 10.22548163 10.22548163 +H 13.79924752 11.72269605 11.72269605 +H 12.89019339 11.97121982 11.97121982 +H 10.029715 11.40492895 11.40492895 +H 10.35924958 11.0419174 11.0419174 +""", +) + + +entry( + index = 814, + label = "O=COCCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.14256,0.0752982,-8.63965e-05,5.56851e-08,-1.48875e-11,-70438.4,44.9399], Tmin=(298.15,'K'), Tmax=(869.436,'K')), NASAPolynomial(coeffs=[3.77294,0.0388793,-2.35607e-05,7.5009e-09,-1.03162e-12,-71814.7,7.86021], Tmin=(869.436,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-587.322,'kJ/mol'), Cp0=(0.000344706,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -137.09502793298498 [kcal/mol] +Sf298: 80.29100688576837 [cal/(mol-K)] +O 13.00523044 11.90402166 11.90402166 +O 10.28754253 12.79555458 12.79555458 +O 14.28758091 10.348785 10.348785 +C 11.83665614 11.01749747 11.01749747 +C 10.80293014 11.49502417 11.49502417 +C 14.13326827 11.43557002 11.43557002 +H 11.45440836 11.09344055 11.09344055 +H 12.15105571 9.99658498 9.99658498 +H 9.94602383 10.81741592 10.81741592 +H 11.22290864 11.45862124 11.45862124 +H 14.90258083 12.21760537 12.21760537 +H 11.02021913 13.42423317 13.42423317 +""", +) + + +entry( + index = 815, + label = "CC=NO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85753,0.0549312,-6.56982e-05,4.44024e-08,-1.23559e-11,-7044.72,36.9196], Tmin=(298.15,'K'), Tmax=(846.758,'K')), NASAPolynomial(coeffs=[3.15464,0.0265273,-1.53766e-05,4.77919e-09,-6.56127e-13,-8062.78,8.91504], Tmin=(846.758,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.6318,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215448,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.833834454710411 [kcal/mol] +Sf298: 68.47841348925641 [cal/(mol-K)] +O 13.59931653 10.5372751 10.5372751 +N 13.07934621 11.83126891 11.83126891 +C 10.91454921 10.60247563 10.60247563 +C 11.80287751 11.79553746 11.79553746 +H 11.17666055 9.81615103 9.81615103 +H 11.04379368 10.17484685 10.17484685 +H 9.868787 10.87285961 10.87285961 +H 11.37543464 12.76203936 12.76203936 +H 14.54642325 10.71993309 10.71993309 +""", +) + + +entry( + index = 816, + label = "NNCCO", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38991,0.0733241,-7.73049e-05,4.69456e-08,-1.19826e-11,-10472,44.8902], Tmin=(298.15,'K'), Tmax=(900.62,'K')), NASAPolynomial(coeffs=[2.84259,0.0412016,-2.38041e-05,7.34248e-09,-9.89321e-13,-11774.8,10.7546], Tmin=(900.62,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-89.0276,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318791,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.122311601265846 [kcal/mol] +Sf298: 76.88318540350832 [cal/(mol-K)] +O 10.23861659 11.96563385 11.96563385 +N 12.98313451 12.0042708 12.0042708 +N 14.35323882 12.00250831 12.00250831 +C 12.30287102 10.7545271 10.7545271 +C 10.8074339 10.91038098 10.91038098 +H 12.48573836 10.59475747 10.59475747 +H 12.68448306 9.87499989 9.87499989 +H 10.28360633 9.99384649 9.99384649 +H 10.62866199 11.08572115 11.08572115 +H 12.93821786 12.11754227 12.11754227 +H 14.96377953 11.53345134 11.53345134 +H 14.65273861 12.9702212 12.9702212 +H 10.87947146 12.69243188 12.69243188 +""", +) + + +entry( + index = 817, + label = "NC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17457,0.0611393,-7.94726e-05,5.55377e-08,-1.55503e-11,-18717.6,36.9522], Tmin=(298.15,'K'), Tmax=(853.127,'K')), NASAPolynomial(coeffs=[4.67269,0.0243458,-1.47797e-05,4.98333e-09,-7.3559e-13,-20056.6,0.340347], Tmin=(853.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-156.785,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215433,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.87112479310852 [kcal/mol] +Sf298: 67.59755766012847 [cal/(mol-K)] +O 12.36280919 13.24016583 13.24016583 +N 13.13285738 11.21448774 11.21448774 +C 12.02589002 11.95531727 11.95531727 +C 10.7554621 11.53456133 11.53456133 +H 13.89333297 11.17641603 11.17641603 +H 12.8860069 10.28213882 10.28213882 +H 9.95797677 12.23101506 12.23101506 +H 10.51360323 10.49516577 10.49516577 +H 13.1368554 13.50453284 13.50453284 +""", +) + + +entry( + index = 818, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.110996,0.0219844,-3.01813e-05,2.11239e-08,-5.93095e-12,-23282.3,5.96388], Tmin=(298.15,'K'), Tmax=(831.942,'K')), NASAPolynomial(coeffs=[2.75371,0.00927776,-7.27033e-06,2.76392e-09,-4.13567e-13,-23722,-6.29937], Tmin=(831.942,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.778,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.71304549798736 [kcal/mol] +Sf298: 23.810962259229818 [cal/(mol-K)] +39 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02313115 1.63679935 12.63465352 +Pt 2.84293809 1.64133891 12.64494838 +Pt 5.64985709 1.63538435 12.62885188 +Pt 1.41024387 4.07436865 12.58799564 +Pt 4.24124292 4.07518904 12.62886198 +Pt 7.06423669 4.07848262 12.60856285 +Pt 2.82432636 6.53449875 12.59072221 +Pt 5.65284901 6.51738209 12.63452829 +Pt 8.48054848 6.53992043 12.5879876 +Pt -0.02562595 -0.01477153 14.95096174 +Pt 2.81305992 -0.00329811 14.95642653 +Pt 5.6416638 -0.04312705 14.9265109 +Pt 1.40366691 2.43776263 14.95641544 +Pt 4.15011864 2.39606326 15.07451476 +Pt 7.1523659 2.39394259 15.01663112 +Pt 2.78352147 4.90729839 14.92649155 +Pt 5.64941208 4.99669699 15.01683562 +Pt 8.50494902 4.91026895 14.90176609 +O 5.93762121 3.42835373 18.59177803 +C 5.80981988 3.35431111 17.43814485 +C 5.66673 3.27194575 16.09820049 + + The two lowest frequencies, 81.9 and 88.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 819, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 820, + label = "CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3112,0.0751322,-7.17346e-05,4.23145e-08,-1.09892e-11,-4172.82,45.7179], Tmin=(298.15,'K'), Tmax=(868.733,'K')), NASAPolynomial(coeffs=[1.44401,0.0486322,-2.59774e-05,7.19957e-09,-8.83766e-13,-5172.74,18.7623], Tmin=(868.733,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.5426,'kJ/mol'), Cp0=(0.00034578,'J/(mol*K)'), CpInf=(0.00370468,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.3178912164608185 [kcal/mol] +Sf298: 80.9038420579534 [cal/(mol-K)] +C 11.8012782 13.14985165 13.14985165 +C 10.93046776 10.80489042 10.80489042 +C 14.67717234 11.98708588 11.98708588 +C 12.13041615 11.72456012 11.72456012 +C 13.36866187 11.2536839 11.2536839 +H 14.57421389 13.01998222 13.01998222 +H 15.16995738 12.00154876 12.00154876 +H 15.36893839 11.48425076 11.48425076 +H 11.25085913 13.1887399 13.1887399 +H 11.14125304 13.58808158 13.58808158 +H 12.67649362 13.79046726 13.79046726 +H 11.00599342 9.92615354 9.92615354 +H 9.99832307 11.31629848 11.31629848 +H 10.84436617 10.44800619 10.44800619 +H 13.46009946 10.20175246 10.20175246 +""", +) + + +entry( + index = 821, + label = "NCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {7,S} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09447,0.0605506,-7.35788e-05,5.07081e-08,-1.43297e-11,-2923.93,38.1769], Tmin=(298.15,'K'), Tmax=(839.208,'K')), NASAPolynomial(coeffs=[3.68132,0.028251,-1.58404e-05,4.83593e-09,-6.62884e-13,-4061.07,6.67616], Tmin=(839.208,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-25.425,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241308,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.40474804589732 [kcal/mol] +Sf298: 71.02974976557623 [cal/(mol-K)] +O 14.34776743 11.76451811 11.76451811 +N 13.1053082 11.13940159 11.13940159 +N 10.83965891 10.80775968 10.80775968 +C 12.0153778 11.57545589 11.57545589 +H 12.218351 11.36127356 11.36127356 +H 11.9323399 12.66278978 12.66278978 +H 13.22864261 10.13211147 10.13211147 +H 10.45715847 11.15442762 11.15442762 +H 10.11723777 10.8568484 10.8568484 +H 14.49691111 11.54123254 11.54123254 +""", +) + + +entry( + index = 822, + label = "CNON", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {4,S} {8,S} +3 N u0 p1 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.83218,0.0596531,-7.34636e-05,5.22074e-08,-1.5276e-11,10653.6,37.0494], Tmin=(298.15,'K'), Tmax=(813.857,'K')), NASAPolynomial(coeffs=[3.61911,0.0279452,-1.50223e-05,4.33446e-09,-5.70105e-13,9603.52,7.25455], Tmin=(813.857,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(87.6721,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.659727496498046 [kcal/mol] +Sf298: 71.25984635264763 [cal/(mol-K)] +O 12.91418741 11.77572473 11.77572473 +N 12.03141928 11.24169335 11.24169335 +N 14.16726916 11.09551428 11.09551428 +C 10.82660621 10.71473309 10.71473309 +H 10.11775077 10.45545499 10.45545499 +H 10.35446979 11.42494747 11.42494747 +H 11.08256985 9.80465453 9.80465453 +H 11.77974401 12.09869408 12.09869408 +H 14.54529322 11.18532599 11.18532599 +H 13.95663078 10.10215224 10.10215224 +""", +) + + +entry( + index = 823, + label = "NN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.00757,0.0421108,-5.34145e-05,3.82693e-08,-1.11674e-11,16289.6,31.6857], Tmin=(298.15,'K'), Tmax=(819.435,'K')), NASAPolynomial(coeffs=[2.84389,0.0184299,-1.00678e-05,3.00538e-09,-4.09244e-13,15494.5,9.2461], Tmin=(819.435,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(134.796,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163749,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 34.10077056595736 [kcal/mol] +Sf298: 61.089231813914644 [cal/(mol-K)] +N 10.74875619 10.50660101 10.50660101 +N 11.95584854 10.13545928 10.13545928 +C 13.02051061 10.66386062 10.66386062 +H 10.00500205 10.37454176 10.37454176 +H 10.72644798 11.43307382 11.43307382 +H 13.01705551 11.42785801 11.42785801 +H 13.97047708 10.32375022 10.32375022 +""", +) + + +entry( + index = 824, + label = "C=C=CC(C)=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {6,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.99073,0.0778476,-9.43696e-05,6.39622e-08,-1.78153e-11,-7366.25,42.5601], Tmin=(298.15,'K'), Tmax=(845.249,'K')), NASAPolynomial(coeffs=[4.60128,0.0371802,-2.21876e-05,7.02071e-09,-9.70752e-13,-8818.47,2.55459], Tmin=(845.249,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.6932,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0029303,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.55285711029963 [kcal/mol] +Sf298: 78.22040353967854 [cal/(mol-K)] +O 10.6707873 10.21898173 10.21898173 +C 10.90662601 12.5936713 12.5936713 +C 11.42806943 11.17426335 11.17426335 +C 12.90324604 10.94136947 10.94136947 +C 14.71981996 12.7567676 12.7567676 +C 13.81366312 11.8566524 11.8566524 +H 11.52681097 13.20640717 13.20640717 +H 9.87859274 12.57261298 12.57261298 +H 10.92054241 13.05645556 13.05645556 +H 13.20325529 9.91677898 9.91677898 +H 15.05849329 12.9355334 12.9355334 +H 15.16878106 13.35173309 13.35173309 +""", +) + + +entry( + index = 825, + label = "OCCN=C", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89906,0.0675692,-7.11185e-05,4.35373e-08,-1.12955e-11,-14190.9,42.9214], Tmin=(298.15,'K'), Tmax=(883.347,'K')), NASAPolynomial(coeffs=[2.4284,0.038916,-2.24614e-05,6.81437e-09,-9.02099e-13,-15308.8,13.1801], Tmin=(883.347,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-119.661,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292961,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.63391164883921 [kcal/mol] +Sf298: 75.60861762022458 [cal/(mol-K)] +O 10.22621688 11.04116601 11.04116601 +N 13.53432715 11.4278044 11.4278044 +C 12.38525382 11.83786183 11.83786183 +C 11.38794441 10.67513414 10.67513414 +C 14.68848073 11.52373088 11.52373088 +H 12.6610604 12.19424887 12.19424887 +H 11.89449696 12.66198858 12.66198858 +H 11.11971681 10.31128646 10.31128646 +H 11.84873977 9.85141883 9.85141883 +H 14.86804895 11.90917583 11.90917583 +H 15.55802071 11.2179682 11.2179682 +H 9.70122056 11.65837988 11.65837988 +""", +) + + +entry( + index = 826, + label = "C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.92843,0.0516011,-5.66399e-05,3.56778e-08,-9.41087e-12,11966.9,37.4368], Tmin=(298.15,'K'), Tmax=(877.124,'K')), NASAPolynomial(coeffs=[2.23999,0.0280329,-1.63379e-05,5.04797e-09,-6.81289e-13,11060.2,13.1794], Tmin=(877.124,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(98.2729,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215393,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.73775931628768 [kcal/mol] +Sf298: 67.38950242534527 [cal/(mol-K)] +N 14.36084759 11.57409739 11.57409739 +C 12.01975782 11.00494958 11.00494958 +C 13.1095597 11.85587648 11.85587648 +C 10.73870939 11.39551708 11.39551708 +H 12.29431036 10.01989338 10.01989338 +H 12.81524559 12.84412899 12.84412899 +H 10.45465593 12.37595773 12.37595773 +H 9.94188717 10.75572579 10.75572579 +H 14.52729623 10.62875229 10.62875229 +""", +) + + +entry( + index = 827, + label = "NCC=N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 N u0 p1 c0 {4,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1539,0.0554067,-5.97929e-05,3.759e-08,-9.94326e-12,8116.7,38.4876], Tmin=(298.15,'K'), Tmax=(874.916,'K')), NASAPolynomial(coeffs=[2.26764,0.0306232,-1.73081e-05,5.22154e-09,-6.95385e-13,7167.91,13.0556], Tmin=(874.916,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(66.1603,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241252,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.240564586033756 [kcal/mol] +Sf298: 68.9317932626972 [cal/(mol-K)] +N 13.40749142 11.11530853 11.11530853 +N 9.89602971 10.90443777 10.90443777 +C 12.17453063 11.91652482 11.91652482 +C 11.05481449 11.21736947 11.21736947 +H 11.83973829 12.18208423 12.18208423 +H 12.43039006 12.84849153 12.84849153 +H 11.30192027 10.91169224 10.91169224 +H 13.81800372 10.96796596 10.96796596 +H 13.1988907 10.19542471 10.19542471 +H 9.77093595 11.23302078 11.23302078 +""", +) + + +entry( + index = 828, + label = "C=C(O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.96054,0.090052,-0.000107134,7.07218e-08,-1.91105e-11,-44652.9,46.4315], Tmin=(298.15,'K'), Tmax=(869.48,'K')), NASAPolynomial(coeffs=[5.28655,0.0429091,-2.58013e-05,8.35869e-09,-1.17873e-12,-46434.7,-1.57121], Tmin=(869.48,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-373.25,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00344719,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -85.34496899452382 [kcal/mol] +Sf298: 81.14881620920333 [cal/(mol-K)] +O 11.51127524 10.59186375 10.59186375 +O 13.65955498 10.98363139 10.98363139 +C 11.90730188 11.89118882 11.89118882 +C 11.01920729 12.34967076 12.34967076 +C 13.37607089 11.91006924 11.91006924 +C 14.28173873 12.71834676 12.71834676 +H 11.76684728 12.55906135 12.55906135 +H 11.27314733 13.37059241 13.37059241 +H 11.14572799 11.69698793 11.69698793 +H 9.97361673 12.321236 12.321236 +H 13.98924946 13.40388364 13.40388364 +H 15.32434274 12.71650227 12.71650227 +H 11.75693211 9.93925599 9.93925599 +H 14.61181907 10.97953128 10.97953128 +""", +) + + +entry( + index = 829, + label = "OCC=N", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p1 c0 {4,D} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.80629,0.0533292,-6.21067e-05,4.13551e-08,-1.14259e-11,-14095.5,36.9639], Tmin=(298.15,'K'), Tmax=(848.589,'K')), NASAPolynomial(coeffs=[2.78513,0.0269729,-1.55183e-05,4.75446e-09,-6.43075e-13,-15044.5,10.9065], Tmin=(848.589,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-118.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215481,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.90434611506607 [kcal/mol] +Sf298: 68.4651427455309 [cal/(mol-K)] +O 13.57500247 11.06389519 11.06389519 +N 10.03985117 11.27184905 11.27184905 +C 12.45576419 11.90277906 11.90277906 +C 11.2508103 11.01783693 11.01783693 +H 12.25118015 12.62662363 12.62662363 +H 12.64443218 12.46185937 12.46185937 +H 11.46844784 10.06895129 10.06895129 +H 14.37858518 11.59728545 11.59728545 +H 9.96014373 12.17933018 12.17933018 +""", +) + + +entry( + index = 830, + label = "CC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.94042,0.0609907,-7.29828e-05,5.03117e-08,-1.44259e-11,-16792.8,38.1514], Tmin=(298.15,'K'), Tmax=(820.762,'K')), NASAPolynomial(coeffs=[3.2947,0.0306044,-1.74509e-05,5.20677e-09,-6.87406e-13,-17816.4,9.30198], Tmin=(820.762,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-140.597,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.82624415405927 [kcal/mol] +Sf298: 73.0290020548518 [cal/(mol-K)] +O 12.92666601 9.77042936 9.77042936 +N 11.82829612 11.7873456 11.7873456 +C 14.28454997 11.76430443 11.76430443 +C 12.98968921 10.98855471 10.98855471 +C 10.96116968 11.84314455 11.84314455 +H 14.41418443 12.12324823 12.12324823 +H 14.2648058 12.64125811 12.64125811 +H 15.11428512 11.11134254 11.11134254 +H 10.04643479 12.40983052 12.40983052 +H 11.08062248 11.33951135 11.33951135 +""", +) + + +entry( + index = 831, + label = "C=C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85229,0.0570056,-6.60191e-05,4.50117e-08,-1.28397e-11,14354.8,36.7187], Tmin=(298.15,'K'), Tmax=(825.14,'K')), NASAPolynomial(coeffs=[2.82334,0.029491,-1.59994e-05,4.59708e-09,-5.94481e-13,13418.2,10.4282], Tmin=(825.14,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.873821588552804 [kcal/mol] +Sf298: 69.34751575099814 [cal/(mol-K)] +C 10.77292035 11.04587114 11.04587114 +C 11.98651605 11.90255678 11.90255678 +C 14.46418238 11.11230246 11.11230246 +C 13.22525452 11.50772196 11.50772196 +H 10.16439142 10.94977977 10.94977977 +H 10.13825205 11.49815744 11.49815744 +H 11.05951583 10.04727425 10.04727425 +H 11.80434314 12.92112098 12.92112098 +H 15.00372448 10.6592354 10.6592354 +H 15.00501109 11.22974792 11.22974792 +""", +) + + +entry( + index = 832, + label = "CCC=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.70241,0.0722976,-8.30355e-05,5.51485e-08,-1.53418e-11,-3720.46,41.909], Tmin=(298.15,'K'), Tmax=(838.579,'K')), NASAPolynomial(coeffs=[3.44944,0.038183,-2.20124e-05,6.63468e-09,-8.78485e-13,-4919.91,8.66467], Tmin=(838.579,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-32.2851,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293025,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.4604244384613 [kcal/mol] +Sf298: 77.75944743643247 [cal/(mol-K)] +O 16.38819885 11.44323727 11.44323727 +C 12.15656372 10.73407695 10.73407695 +C 10.96589914 11.67798789 11.67798789 +C 13.14081968 11.32250815 11.32250815 +C 14.43603654 11.56702905 11.56702905 +C 15.38818895 11.45105112 11.45105112 +H 11.77916947 9.79369287 9.79369287 +H 12.65828651 10.49340964 10.49340964 +H 10.24099041 11.20402773 11.20402773 +H 11.30030381 12.60838994 12.60838994 +H 10.45513366 11.92874423 11.92874423 +H 12.71180566 11.58802484 11.58802484 +""", +) + + +entry( + index = 833, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.124505,0.0373154,-2.61357e-05,9.42369e-09,-1.35802e-12,-40604.3,7.93748], Tmin=(298.15,'K'), Tmax=(1050.08,'K')), NASAPolynomial(coeffs=[1.87908,0.0316068,-1.93741e-05,6.01524e-09,-7.57082e-13,-41026.5,-0.869039], Tmin=(1050.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-337.716,'kJ/mol'), Cp0=(8.48212,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.74528585197369 [kcal/mol] +Sf298: 37.13442622699683 [cal/(mol-K)] +45 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01570386 1.66754975 12.57922861 +Pt 2.81734424 1.66825915 12.5773842 +Pt 5.64824985 1.66565395 12.59265894 +Pt 1.40027366 4.11670358 12.58997884 +Pt 4.25198863 4.13298642 12.64997624 +Pt 7.04243338 4.13192471 12.65248026 +Pt 2.81454704 6.56428657 12.59336349 +Pt 5.64363709 6.54332684 12.63701076 +Pt 8.48122583 6.56390458 12.59144336 +Pt -0.03768958 0.07187344 14.90619702 +Pt 2.80326337 0.07133561 14.89046432 +Pt 5.631253 0.06503127 14.92767867 +Pt 1.38420498 2.52020201 14.92251051 +Pt 4.20755567 2.50935443 14.91684591 +Pt 7.05775263 2.50745289 14.92160237 +Pt 2.78928556 4.96871924 14.94026505 +Pt 5.63912628 4.96131889 15.21629616 +Pt 8.47572754 4.96985364 14.94482711 +O 5.39478112 3.78305512 17.76443803 +C 5.86854545 6.138596 18.02580121 +C 5.96486283 5.92434396 19.53808497 +C 5.61584125 4.84603106 17.24390105 +H 5.04957994 6.81945048 17.76418948 +H 6.7756819 6.59992361 17.62178813 +H 6.79727345 5.26598297 19.7905013 +H 6.12510874 6.88677713 20.02753652 +H 5.05099583 5.48099058 19.93443558 + + The two lowest frequencies, 0.0 and 17.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 834, + label = "CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13686,0.0507151,-6.6578e-05,4.94344e-08,-1.49751e-11,817.751,34.5419], Tmin=(298.15,'K'), Tmax=(791.204,'K')), NASAPolynomial(coeffs=[3.55083,0.0219597,-1.20606e-05,3.49675e-09,-4.59608e-13,-82.247,8.43427], Tmin=(791.204,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.26764,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00189555,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.847121108648035 [kcal/mol] +Sf298: 69.41593403989093 [cal/(mol-K)] +O 13.44981801 10.0360214 10.0360214 +N 12.1295138 11.68728623 11.68728623 +N 13.38064926 11.24345748 11.24345748 +C 10.93751065 10.84852029 10.84852029 +H 10.79064031 10.46110614 10.46110614 +H 11.04234412 9.9991821 9.9991821 +H 10.08503081 11.45763579 11.45763579 +H 12.08033887 12.67372422 12.67372422 +""", +) + + +entry( + index = 835, + label = "CCON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.69719,0.0635727,-8.16211e-05,5.9932e-08,-1.80914e-11,-20688.8,37.4744], Tmin=(298.15,'K'), Tmax=(790.438,'K')), NASAPolynomial(coeffs=[4.12924,0.029026,-1.60593e-05,4.63359e-09,-6.00787e-13,-21767.9,6.14647], Tmin=(790.438,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.705,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241256,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.31366115711516 [kcal/mol] +Sf298: 75.35835466634119 [cal/(mol-K)] +O 12.83057621 10.48301654 10.48301654 +O 14.94451428 10.58738803 10.58738803 +N 14.14835106 11.1511513 11.1511513 +C 11.85506077 11.20121792 11.20121792 +C 10.87019216 11.93862987 11.93862987 +H 12.38733653 11.88568196 11.88568196 +H 11.35363799 10.44127047 10.44127047 +H 11.37654233 12.71154346 12.71154346 +H 10.10124684 12.41484578 12.41484578 +H 10.3801832 11.25077597 11.25077597 +""", +) + + +entry( + index = 836, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 837, + label = "C=CON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.36477,0.0612645,-8.86156e-05,6.78502e-08,-2.06838e-11,-9178.47,35.0986], Tmin=(298.15,'K'), Tmax=(792.487,'K')), NASAPolynomial(coeffs=[5.5539,0.0212926,-1.29518e-05,4.19429e-09,-6.01163e-13,-10433.5,-1.26213], Tmin=(792.487,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-76.751,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189606,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.541053778509893 [kcal/mol] +Sf298: 72.54515511876741 [cal/(mol-K)] +O 12.78487341 11.97265885 11.97265885 +O 14.62998638 10.66612451 10.66612451 +N 14.35779182 11.64763033 11.64763033 +C 11.97973515 11.078355 11.078355 +C 10.65042416 11.25242379 11.25242379 +H 12.47662211 10.21926316 10.21926316 +H 10.03700652 10.51381088 10.51381088 +H 10.17337635 12.11408965 12.11408965 +""", +) + + +entry( + index = 838, + label = "CCOOC=O", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {3,D} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84839,0.075949,-9.00296e-05,6.05242e-08,-1.68811e-11,-45804.7,43.3643], Tmin=(298.15,'K'), Tmax=(839.593,'K')), NASAPolynomial(coeffs=[4.06863,0.0382317,-2.26463e-05,7.02097e-09,-9.50217e-13,-47134.2,6.55322], Tmin=(839.593,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-382.22,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00293003,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -87.9578426207931 [kcal/mol] +Sf298: 80.63204013519214 [cal/(mol-K)] +O 12.75093996 11.55147933 11.55147933 +O 14.14614445 12.02245399 12.02245399 +O 14.67681797 9.87888668 9.87888668 +C 12.02730614 11.80204311 11.80204311 +C 10.59001714 11.40698871 11.40698871 +C 14.96563884 11.01162498 11.01162498 +H 12.11085006 12.8620226 12.8620226 +H 12.44688174 11.18952006 11.18952006 +H 10.17980475 12.0121133 12.0121133 +H 10.527499 10.35393625 10.35393625 +H 9.98296626 11.56359951 11.56359951 +H 15.97402325 11.45768805 11.45768805 +""", +) + + +entry( + index = 839, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 840, + label = "C=C=CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.73274,0.0737869,-9.66236e-05,6.71903e-08,-1.877e-11,-33032.2,41.13], Tmin=(298.15,'K'), Tmax=(850.278,'K')), NASAPolynomial(coeffs=[5.56399,0.0300508,-1.94656e-05,6.69257e-09,-9.81948e-13,-34613.1,-2.21322], Tmin=(850.278,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.957,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241255,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.789597107451876 [kcal/mol] +Sf298: 75.74870721499812 [cal/(mol-K)] +O 11.07316579 10.23912255 10.23912255 +O 10.04375487 12.0913074 12.0913074 +C 12.41470089 12.1159397 12.1159397 +C 11.06691019 11.51616286 11.51616286 +C 14.60222087 10.86381724 10.86381724 +C 13.51986135 11.49696951 11.49696951 +H 12.43342328 13.12651546 13.12651546 +H 14.98861686 10.92006175 10.92006175 +H 15.15050412 10.25562568 10.25562568 +H 10.14456119 9.95450411 9.95450411 +""", +) + + +entry( + index = 841, + label = "[O-]N=[NH+]C=C=O", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {6,D} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.20483,0.0679531,-0.000105327,8.40144e-08,-2.63789e-11,-2580.74,35.4636], Tmin=(298.15,'K'), Tmax=(774.928,'K')), NASAPolynomial(coeffs=[7.09204,0.0199656,-1.2441e-05,4.10627e-09,-6.00142e-13,-4021.65,-7.01797], Tmin=(774.928,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-21.5777,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189564,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.9800561365186768 [kcal/mol] +Sf298: 77.82878616440588 [cal/(mol-K)] +O 9.91818269 13.44442764 13.44442764 +O 14.42731634 12.17349544 12.17349544 +N 11.14410437 11.67382576 11.67382576 +N 11.0336251 12.96127252 12.96127252 +C 12.40156315 11.03340863 11.03340863 +C 13.46557436 11.65449521 11.65449521 +H 10.31527777 11.2623865 11.2623865 +H 12.53968444 10.07088504 10.07088504 +""", +) + + +entry( + index = 842, + label = "CC(C)OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.91559,0.0768372,-8.95018e-05,6.05938e-08,-1.70876e-11,-26599.1,42.1419], Tmin=(298.15,'K'), Tmax=(834.005,'K')), NASAPolynomial(coeffs=[3.94279,0.0391484,-2.17188e-05,6.41268e-09,-8.46884e-13,-27909.9,5.65597], Tmin=(834.005,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-222.572,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318872,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.744362245393894 [kcal/mol] +Sf298: 78.01511002331121 [cal/(mol-K)] +O 11.90015952 10.17655725 10.17655725 +O 10.57006216 10.57674266 10.57674266 +C 12.79447175 11.30438064 11.30438064 +C 14.17567155 10.70629972 10.70629972 +C 12.45384823 12.44977847 12.44977847 +H 12.72204717 11.63913465 11.63913465 +H 14.93369969 11.48149011 11.48149011 +H 14.38547017 9.89327915 9.89327915 +H 14.24759526 10.32565795 10.32565795 +H 11.4383952 12.8071097 12.8071097 +H 13.13735916 13.28722195 13.28722195 +H 12.54353676 12.12231203 12.12231203 +H 10.02827032 10.43432177 10.43432177 +""", +) + + +entry( + index = 843, + label = "N(C#N)N=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u0 p1 c0 {5,T} +5 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01503,0.0550161,-9.61196e-05,8.36146e-08,-2.81307e-11,20359.3,29.0554], Tmin=(298.15,'K'), Tmax=(734.776,'K')), NASAPolynomial(coeffs=[7.07352,0.0109322,-6.02072e-06,1.77253e-09,-2.52565e-13,19172,-7.465], Tmin=(734.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(169.821,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137867,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 43.327867404219944 [kcal/mol] +Sf298: 71.70167079674968 [cal/(mol-K)] +O 10.33862185 9.82310321 9.82310321 +N 11.94712168 11.33958262 11.33958262 +N 10.55827836 10.8975069 10.8975069 +N 13.65511871 9.93005104 9.93005104 +C 12.90668542 10.6351024 10.6351024 +H 12.1180502 12.25068905 12.25068905 +""", +) + + +entry( + index = 844, + label = "C=COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.04248,0.0777686,-9.36339e-05,6.29521e-08,-1.7404e-11,-45081,44.0231], Tmin=(298.15,'K'), Tmax=(849.848,'K')), NASAPolynomial(coeffs=[4.51862,0.0374741,-2.25136e-05,7.16185e-09,-9.9232e-13,-46536.1,4.11349], Tmin=(849.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-376.321,'kJ/mol'), Cp0=(0.000344726,'J/(mol*K)'), CpInf=(0.00293039,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.52816321177465 [kcal/mol] +Sf298: 80.54379841645859 [cal/(mol-K)] +O 13.02890836 11.78692136 11.78692136 +O 13.49351126 9.6441208 9.6441208 +C 15.24157504 11.00502045 11.00502045 +C 13.85767521 10.68825277 10.68825277 +C 11.70223454 11.67114894 11.67114894 +C 10.87425199 12.70480872 12.70480872 +H 15.69896824 11.76385549 11.76385549 +H 15.84488633 10.10121669 10.10121669 +H 15.19543514 11.41212102 11.41212102 +H 11.43700582 10.70048457 10.70048457 +H 9.84545899 12.59639234 12.59639234 +H 11.19458665 13.6555053 13.6555053 +""", +) + + +entry( + index = 845, + label = "COCOCN", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 N u0 p1 c0 {4,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.58075,0.0822783,-8.53616e-05,5.28015e-08,-1.40095e-11,-39597.3,47.7905], Tmin=(298.15,'K'), Tmax=(863.106,'K')), NASAPolynomial(coeffs=[2.62275,0.0488907,-2.7331e-05,7.97379e-09,-1.02371e-12,-40840.7,14.0989], Tmin=(863.106,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-331.115,'kJ/mol'), Cp0=(0.000344725,'J/(mol*K)'), CpInf=(0.00370452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.44334706595706 [kcal/mol] +Sf298: 85.17239069929282 [cal/(mol-K)] +O 11.97433461 11.08014137 11.08014137 +O 14.14611383 11.64395126 11.64395126 +N 10.26039179 11.52838778 11.52838778 +C 10.93427478 10.51645065 10.51645065 +C 13.05063149 11.61495803 11.61495803 +C 15.22577338 12.42534623 12.42534623 +H 11.34125089 9.76154296 9.76154296 +H 10.29184303 10.02334433 10.02334433 +H 13.26981428 10.96822436 10.96822436 +H 12.8181501 12.63013905 12.63013905 +H 16.00734749 12.40131134 12.40131134 +H 14.91990161 13.46528701 13.46528701 +H 15.62122912 12.01095367 12.01095367 +H 9.80350861 11.11646003 11.11646003 +H 9.56453795 12.03198984 12.03198984 +""", +) + + +entry( + index = 846, + label = "ONCO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.85777,0.0579333,-7.38453e-05,5.20679e-08,-1.48863e-11,-27875.4,36.8784], Tmin=(298.15,'K'), Tmax=(833.8,'K')), NASAPolynomial(coeffs=[4.02847,0.0248993,-1.44201e-05,4.55643e-09,-6.41484e-13,-29023.8,4.90767], Tmin=(833.8,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-232.737,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215466,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.07907621260415 [kcal/mol] +Sf298: 69.57737608077322 [cal/(mol-K)] +O 13.85833857 10.72586084 10.72586084 +O 10.27888567 11.13533649 11.13533649 +N 11.55039349 10.40072883 10.40072883 +C 12.62485455 11.40789316 11.40789316 +H 12.58589046 12.02879613 12.02879613 +H 12.52183398 12.04367146 12.04367146 +H 11.53023502 9.88903716 9.88903716 +H 13.98738972 10.17625386 10.17625386 +H 9.86394923 10.84999582 10.84999582 +""", +) + + +entry( + index = 847, + label = "C=C=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {10,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37484,0.0637239,-7.63157e-05,5.09681e-08,-1.39858e-11,24729.9,39.112], Tmin=(298.15,'K'), Tmax=(855.968,'K')), NASAPolynomial(coeffs=[3.68951,0.0307083,-1.8453e-05,5.89734e-09,-8.20696e-13,23520.7,6.13008], Tmin=(855.968,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(204.334,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241274,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 51.6164724326291 [kcal/mol] +Sf298: 71.35756160073066 [cal/(mol-K)] +N 9.67700584 11.36034193 11.36034193 +C 12.03143292 12.03037597 12.03037597 +C 10.93258715 11.10828174 11.10828174 +C 14.54438187 11.29304357 11.29304357 +C 13.29833874 11.67371976 11.67371976 +H 11.23477113 10.1053235 10.1053235 +H 11.76594032 13.0485691 13.0485691 +H 15.02234308 10.87450482 10.87450482 +H 15.15260876 11.38341492 11.38341492 +H 9.51187783 12.32509543 12.32509543 +""", +) + + +entry( + index = 848, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.21919,0.0468182,-6.61448e-05,4.79554e-08,-1.37359e-11,-78311.1,33.7125], Tmin=(298.15,'K'), Tmax=(838.671,'K')), NASAPolynomial(coeffs=[4.2794,0.0158189,-1.0693e-05,3.86978e-09,-5.92393e-13,-79401,3.50482], Tmin=(838.671,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.805,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137863,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.7879539063773 [kcal/mol] +Sf298: 64.54514721772745 [cal/(mol-K)] +O 13.14998535 10.00155945 10.00155945 +O 10.97993599 10.04249317 10.04249317 +O 11.95181575 11.69092287 11.69092287 +C 12.02054383 10.68351501 10.68351501 +H 13.87769591 10.47753873 10.47753873 +H 10.18554104 10.5476163 10.5476163 +""", +) + + +entry( + index = 849, + label = "N=NOC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.53441,0.056259,-8.8421e-05,7.28356e-08,-2.36957e-11,-17242.1,32.7014], Tmin=(298.15,'K'), Tmax=(750.344,'K')), NASAPolynomial(coeffs=[5.84959,0.0168938,-9.72273e-06,2.91028e-09,-3.96777e-13,-18350.2,-0.800905], Tmin=(750.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.227,'kJ/mol'), Cp0=(0.00034491,'J/(mol*K)'), CpInf=(0.00163789,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.495019302711384 [kcal/mol] +Sf298: 74.31080916787516 [cal/(mol-K)] +O 12.02295495 11.16120121 11.16120121 +O 10.17801018 9.88488383 9.88488383 +N 12.98735603 9.94987903 9.94987903 +N 14.11591835 10.34785907 10.34785907 +C 10.69552813 10.87666989 10.87666989 +H 10.14986306 11.74284002 11.74284002 +H 14.26697268 11.34503343 11.34503343 +""", +) + + +entry( + index = 850, + label = "CC(C)C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75428,0.067799,-6.77713e-05,4.13271e-08,-1.09807e-11,-27946,42.1263], Tmin=(298.15,'K'), Tmax=(855.839,'K')), NASAPolynomial(coeffs=[1.69934,0.0423078,-2.30897e-05,6.51869e-09,-8.11845e-13,-28879.4,16.6652], Tmin=(855.839,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-233.896,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318819,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -52.811749610436024 [kcal/mol] +Sf298: 76.06155460831395 [cal/(mol-K)] +O 10.26359756 10.13453657 10.13453657 +C 11.96323859 11.80257098 11.80257098 +C 11.5857983 13.04489735 13.04489735 +C 13.40068144 11.342833 11.342833 +C 11.00441221 10.67638597 10.67638597 +H 11.86054841 12.02467638 12.02467638 +H 12.29090551 13.85454556 13.85454556 +H 10.58241819 13.39769457 13.39769457 +H 11.61941156 12.83095915 12.83095915 +H 13.51444474 11.07236137 11.07236137 +H 13.67523655 10.47840722 10.47840722 +H 14.10410188 12.14987508 12.14987508 +H 11.01746201 10.35003288 10.35003288 +""", +) + + +entry( + index = 851, + label = "NOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.82471,0.0573168,-7.24427e-05,5.09738e-08,-1.45849e-11,2433.99,36.7072], Tmin=(298.15,'K'), Tmax=(832.409,'K')), NASAPolynomial(coeffs=[3.87486,0.0251219,-1.44253e-05,4.50652e-09,-6.28703e-13,1318.68,5.6148], Tmin=(832.409,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.2808,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215425,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.13767770122864 [kcal/mol] +Sf298: 69.35194984369731 [cal/(mol-K)] +O 12.84918451 11.47936376 11.47936376 +N 14.14800511 10.9005644 10.9005644 +C 11.92693813 11.25591243 11.25591243 +C 10.65388753 11.62717085 11.62717085 +H 12.33711094 10.77208217 10.77208217 +H 9.96294954 11.45292699 11.45292699 +H 10.29077275 12.10463494 12.10463494 +H 14.32361032 10.2579401 10.2579401 +H 14.78316247 11.68520097 11.68520097 +""", +) + + +entry( + index = 852, + label = "OCON=N", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {9,S} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74711,0.0645707,-8.878e-05,6.59406e-08,-1.96717e-11,-12956.8,37.7795], Tmin=(298.15,'K'), Tmax=(805.117,'K')), NASAPolynomial(coeffs=[5.23897,0.0248968,-1.48693e-05,4.74398e-09,-6.7056e-13,-14242.9,0.981842], Tmin=(805.117,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.416,'kJ/mol'), Cp0=(0.000344832,'J/(mol*K)'), CpInf=(0.00215387,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.99353840993682 [kcal/mol] +Sf298: 75.45800534918482 [cal/(mol-K)] +O 12.54265196 10.13188318 10.13188318 +O 10.58504779 11.3293649 11.3293649 +N 13.9724281 9.96997606 9.96997606 +N 14.58550055 10.84537317 10.84537317 +C 11.85827492 11.31898372 11.31898372 +H 11.8285454 11.29938757 11.29938757 +H 12.36083443 12.22379739 12.22379739 +H 10.10438272 10.5447783 10.5447783 +H 14.04328204 11.67255715 11.67255715 +""", +) + + +entry( + index = 853, + label = "C=COC(=C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.09341,0.0848459,-9.23624e-05,5.6496e-08,-1.43716e-11,-10957.1,47.386], Tmin=(298.15,'K'), Tmax=(905.754,'K')), NASAPolynomial(coeffs=[3.75822,0.0457554,-2.76258e-05,8.84779e-09,-1.22014e-12,-12560.6,5.5582], Tmin=(905.754,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.3778,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.714975718878666 [kcal/mol] +Sf298: 79.5308275814505 [cal/(mol-K)] +O 12.19631789 12.9532532 12.9532532 +C 11.02808769 10.81551198 10.81551198 +C 11.30382339 12.16959926 12.16959926 +C 13.54416585 12.68651068 12.68651068 +C 10.69807131 12.71822575 12.71822575 +C 14.18464987 11.91484763 11.91484763 +H 11.931984 10.2053753 10.2053753 +H 10.27999684 10.28997849 10.28997849 +H 10.65320426 10.9260321 10.9260321 +H 14.05457155 13.23406457 13.23406457 +H 13.6781944 11.3860352 11.3860352 +H 15.25794835 11.82098985 11.82098985 +H 10.93210564 13.72498198 13.72498198 +H 9.93930757 12.17055191 12.17055191 +""", +) + + +entry( + index = 854, + label = "COCOOC=O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {4,D} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.23479,0.0853157,-0.000103074,6.99728e-08,-1.96349e-11,-61052.6,45.7121], Tmin=(298.15,'K'), Tmax=(835.925,'K')), NASAPolynomial(coeffs=[4.8243,0.0419673,-2.52893e-05,7.93877e-09,-1.08259e-12,-62567.2,3.63065], Tmin=(835.925,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-509.087,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00318847,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -117.85512604143045 [kcal/mol] +Sf298: 85.47378556770379 [cal/(mol-K)] +O 11.77077539 10.37010638 10.37010638 +O 13.8208026 11.21190986 11.21190986 +O 14.78654554 11.30425215 11.30425215 +O 16.47627477 10.96452292 10.96452292 +C 12.81048639 10.23913246 10.23913246 +C 10.94732208 11.53810471 11.53810471 +C 16.07760183 11.17268629 11.17268629 +H 13.2160129 9.22936817 9.22936817 +H 12.52384892 10.46401692 10.46401692 +H 11.51540457 12.45400267 12.45400267 +H 10.53645416 11.53841369 11.53841369 +H 10.13961197 11.46236864 11.46236864 +H 16.69145563 11.30932226 11.30932226 +""", +) + + +entry( + index = 855, + label = "NNCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {8,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46841,0.065748,-7.56856e-05,5.00192e-08,-1.37703e-11,-5195.18,40.7957], Tmin=(298.15,'K'), Tmax=(849.013,'K')), NASAPolynomial(coeffs=[3.27078,0.0339996,-1.95979e-05,5.98085e-09,-8.03746e-13,-6339.59,9.38559], Tmin=(849.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.5125,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267134,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.720130898398012 [kcal/mol] +Sf298: 74.88241421951919 [cal/(mol-K)] +O 10.36718713 12.24455447 12.24455447 +N 12.96820885 11.81805389 11.81805389 +N 14.37794413 11.56534105 11.56534105 +C 12.12382722 10.69404687 10.69404687 +C 10.71631163 11.10190233 11.10190233 +H 12.49345549 10.11095272 10.11095272 +H 12.07035272 9.97197578 9.97197578 +H 12.76593134 12.60923733 12.60923733 +H 10.00174793 10.25522014 10.25522014 +H 14.60526294 10.89707217 10.89707217 +H 14.64489125 11.13751346 11.13751346 +""", +) + + +entry( + index = 856, + label = "CC(O)CO", + molecule = """ +1 O u0 p2 c0 {3,S} {13,S} +2 O u0 p2 c0 {4,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.30774,0.0758354,-8.38139e-05,5.317e-08,-1.40823e-11,-50713.2,44.1359], Tmin=(298.15,'K'), Tmax=(876.699,'K')), NASAPolynomial(coeffs=[3.4322,0.0405197,-2.3387e-05,7.21746e-09,-9.77833e-13,-52070.2,7.81401], Tmin=(876.699,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-423.456,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318846,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -97.91123020090039 [kcal/mol] +Sf298: 77.32805758742957 [cal/(mol-K)] +O 12.49374861 10.02610617 10.02610617 +O 10.68901898 12.06805927 12.06805927 +C 12.34363792 11.28151852 11.28151852 +C 10.91904276 11.81014316 11.81014316 +C 13.41522087 12.288673 12.288673 +H 12.48308647 11.03488189 11.03488189 +H 10.79779232 12.73004438 12.73004438 +H 10.21529944 11.05644759 11.05644759 +H 13.31045838 12.5544818 12.5544818 +H 14.40395509 11.85550433 11.85550433 +H 13.3402777 13.20356391 13.20356391 +H 9.74294784 12.19079677 12.19079677 +H 12.20278704 10.16939324 10.16939324 +""", +) + + +entry( + index = 857, + label = "C=NC#N", + molecule = """ +1 N u0 p1 c0 {3,D} {4,S} +2 N u0 p1 c0 {4,T} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,T} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.24622,0.0419997,-6.32012e-05,5.18661e-08,-1.69813e-11,22931.7,29.3065], Tmin=(298.15,'K'), Tmax=(745.057,'K')), NASAPolynomial(coeffs=[3.90982,0.0143188,-7.47292e-06,2.00191e-09,-2.49843e-13,22163.4,5.94892], Tmin=(745.057,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(190.672,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137858,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.617444560160074 [kcal/mol] +Sf298: 64.26697814996298 [cal/(mol-K)] +N 11.87433512 10.05562324 10.05562324 +N 13.86711423 11.27366345 11.27366345 +C 10.77642992 10.61922509 10.61922509 +C 12.89770315 10.77233131 10.77233131 +H 10.60350028 11.69457546 11.69457546 +H 9.98429764 9.98657348 9.98657348 +""", +) + + +entry( + index = 858, + label = "[O-]N=[NH+]C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {11,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98076,0.0810138,-0.000102525,7.15395e-08,-2.03204e-11,-24325.9,43.2141], Tmin=(298.15,'K'), Tmax=(835.058,'K')), NASAPolynomial(coeffs=[5.42559,0.0359524,-2.15741e-05,6.90668e-09,-9.68826e-13,-25896.7,-0.469718], Tmin=(835.058,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-203.6,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00292938,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.085502640645714 [kcal/mol] +Sf298: 80.91138755397043 [cal/(mol-K)] +O 11.91956101 12.72457385 12.72457385 +O 15.37343653 11.17004826 11.17004826 +N 13.30728606 11.20095622 11.20095622 +N 14.2688944 11.70133447 11.70133447 +C 12.00877035 11.85917326 11.85917326 +C 10.88502131 10.84262878 10.84262878 +H 11.93514011 12.42979384 12.42979384 +H 9.92454913 11.3567325 11.3567325 +H 10.97737442 10.28694635 10.28694635 +H 10.91697429 10.1437719 10.1437719 +H 13.5892655 10.50785912 10.50785912 +H 12.57442442 13.42944589 13.42944589 +""", +) + + +entry( + index = 859, + label = "NNC#N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,S} {7,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71856,0.0498781,-7.5218e-05,6.06543e-08,-1.93169e-11,26413.4,31.4031], Tmin=(298.15,'K'), Tmax=(768.251,'K')), NASAPolynomial(coeffs=[4.90769,0.0153808,-7.86844e-06,2.21555e-09,-3.01771e-13,25395.2,1.18156], Tmin=(768.251,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(219.437,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163716,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 54.773215434964484 [kcal/mol] +Sf298: 66.83588226785493 [cal/(mol-K)] +N 11.84696907 10.95570769 10.95570769 +N 10.62761348 10.6382223 10.6382223 +N 13.97668734 11.02055743 11.02055743 +C 12.9994227 10.96528945 10.96528945 +H 11.88166495 10.510899 10.510899 +H 10.82268799 9.9491208 9.9491208 +H 10.32045858 11.49035446 11.49035446 +""", +) + + +entry( + index = 860, + label = "NNOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80029,0.0721687,-8.94896e-05,6.10288e-08,-1.69062e-11,10624.4,41.051], Tmin=(298.15,'K'), Tmax=(854.889,'K')), NASAPolynomial(coeffs=[4.75204,0.0321527,-1.92773e-05,6.27547e-09,-8.94393e-13,9162.16,1.1318], Tmin=(854.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(86.9117,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267116,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.88491133437903 [kcal/mol] +Sf298: 74.39738428103567 [cal/(mol-K)] +O 13.11962192 10.73334094 10.73334094 +N 11.91017945 11.65054086 11.65054086 +N 10.74178744 10.96449776 10.96449776 +C 14.11361968 11.47452335 11.47452335 +C 15.35638551 11.00544997 11.00544997 +H 13.79827479 12.44946535 12.44946535 +H 12.02590645 11.64299315 11.64299315 +H 15.64871322 10.03280528 10.03280528 +H 16.09124201 11.59961924 11.59961924 +H 10.55793348 10.96528624 10.96528624 +H 10.73526041 10.00887935 10.00887935 +""", +) + + +entry( + index = 861, + label = "CC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.87625,0.0710506,-9.74345e-05,7.31477e-08,-2.21647e-11,-39373,38.8228], Tmin=(298.15,'K'), Tmax=(792.723,'K')), NASAPolynomial(coeffs=[5.59982,0.0282794,-1.6499e-05,5.07937e-09,-6.97137e-13,-40716.8,-0.100134], Tmin=(792.723,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-328.001,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00241262,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.11850196265041 [kcal/mol] +Sf298: 79.25954021635027 [cal/(mol-K)] +O 11.38298819 10.19393164 10.19393164 +O 14.19588036 12.60562371 12.60562371 +C 10.86506674 11.95901991 11.95901991 +C 11.79470716 10.98786692 10.98786692 +C 13.22950532 10.99111694 10.99111694 +C 13.76408207 11.83886941 11.83886941 +H 10.59591924 11.55008022 11.55008022 +H 9.95687603 12.07223927 12.07223927 +H 11.32716847 12.93580667 12.93580667 +H 13.87860249 10.26692417 10.26692417 +""", +) + + +entry( + index = 862, + label = "CNOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23,0.0621019,-9.03705e-05,7.19517e-08,-2.28279e-11,-4363.89,34.5798], Tmin=(298.15,'K'), Tmax=(768.529,'K')), NASAPolynomial(coeffs=[5.59912,0.0213551,-1.08451e-05,2.96964e-09,-3.89171e-13,-5567.32,-1.13023], Tmin=(768.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-36.5882,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215422,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.836477960024932 [kcal/mol] +Sf298: 73.44469748842073 [cal/(mol-K)] +O 12.75735286 11.09343232 11.09343232 +O 13.81046614 10.30043837 10.30043837 +N 11.8144773 11.5734399 11.5734399 +C 10.54057987 10.86267005 10.86267005 +H 10.68542324 9.83309086 9.83309086 +H 9.82617442 11.34541689 11.34541689 +H 10.14644027 10.86987887 10.86987887 +H 11.75036324 12.57367419 12.57367419 +H 14.41883846 11.02568272 11.02568272 +""", +) + + +entry( + index = 863, + label = "O=COC#N", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,T} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,T} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2645,0.0504962,-8.18957e-05,6.82696e-08,-2.2328e-11,-25760.5,30.5345], Tmin=(298.15,'K'), Tmax=(748.191,'K')), NASAPolynomial(coeffs=[5.6266,0.013659,-8.05164e-06,2.47925e-09,-3.47357e-13,-26791.7,-0.712815], Tmin=(748.191,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.967,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137863,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -48.67355576914992 [kcal/mol] +Sf298: 70.14885148081228 [cal/(mol-K)] +O 12.07867111 9.99711584 9.99711584 +O 10.84310823 11.67421034 11.67421034 +N 14.21991067 10.66013227 10.66013227 +C 10.89054983 10.74425335 10.74425335 +C 13.19313474 10.37925292 10.37925292 +H 10.09390526 10.27359347 10.27359347 +""", +) + + +entry( + index = 864, + label = "1Nu0p1c0{2,S}{6,S}{7,S}{8,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{1,S}7Hu0p0c0{1,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0731082,0.0234679,-1.1446e-05,1.24178e-09,6.13752e-13,-16977.9,8.16707], Tmin=(298.15,'K'), Tmax=(885.297,'K')), NASAPolynomial(coeffs=[-0.0536683,0.0241966,-1.40644e-05,4.25552e-09,-5.31536e-13,-17013.4,7.89491], Tmin=(885.297,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.592,'kJ/mol'), Cp0=(8.3151,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.90641554460845 [kcal/mol] +Sf298: 28.31356647044792 [cal/(mol-K)] +43 +Pt 0.0 0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02996622 1.65687376 12.58079487 +Pt 2.79618851 1.65604744 12.58672429 +Pt 5.62414361 1.65905168 12.59775412 +Pt 1.38314203 4.10388922 12.58092267 +Pt 4.22827705 4.12466082 12.65733925 +Pt 7.03354861 4.11462377 12.63146236 +Pt 2.79099361 6.56350931 12.59855453 +Pt 5.62227982 6.53804431 12.6591868 +Pt 8.45509116 6.56267591 12.59837263 +Pt -0.10520582 0.08095293 14.92890789 +Pt 2.75430563 0.07807168 14.94386167 +Pt 5.57135959 0.05672541 14.94687802 +Pt 1.32405292 2.50873977 14.94141789 +Pt 4.14491072 2.48651784 14.94050961 +Pt 7.0011421 2.4826678 14.92442659 +Pt 2.71300803 4.96073162 14.9294567 +Pt 5.56755896 4.96503044 15.07992687 +Pt 8.43321467 4.96170224 14.9247953 +N 5.77630118 4.8333235 17.24129832 +C 4.75994569 5.44635264 18.13825523 +H 5.03339019 5.27685599 19.18384084 +H 4.7091935 6.51525543 17.93816648 +H 3.7889449 4.99967612 17.93219769 +H 5.84852502 3.83292419 17.4193982 +H 6.69589607 5.23251555 17.42250625 + + The two lowest frequencies, 0.0 and 91.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 865, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.35365,0.0859735,-8.31667e-05,4.70785e-08,-1.14499e-11,-22519.5,49.6795], Tmin=(298.15,'K'), Tmax=(923.903,'K')), NASAPolynomial(coeffs=[2.11546,0.053634,-3.06581e-05,9.18676e-09,-1.19599e-12,-23899.5,14.2371], Tmin=(923.903,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.742,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396389,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.61933606458462 [kcal/mol] +Sf298: 82.4677516429164 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 866, + label = "C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.45667,0.0479297,-5.60465e-05,3.74578e-08,-1.04176e-11,-13407.7,35.2744], Tmin=(298.15,'K'), Tmax=(841.122,'K')), NASAPolynomial(coeffs=[2.46382,0.0245318,-1.43233e-05,4.39071e-09,-5.90074e-13,-14235.5,12.3869], Tmin=(841.122,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-112.373,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189625,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.71500861268514 [kcal/mol] +Sf298: 66.33874951070189 [cal/(mol-K)] +O 10.42374095 10.24512082 10.24512082 +C 12.18529657 11.87735281 11.87735281 +C 13.22445774 11.03885493 11.03885493 +C 10.77530711 11.41269902 11.41269902 +H 12.33606937 12.95146369 12.95146369 +H 13.06362157 9.96901071 9.96901071 +H 14.24448042 11.39906959 11.39906959 +H 10.01689132 12.22199016 12.22199016 +""", +) + + +entry( + index = 867, + label = "NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.57252,0.0525839,-6.23931e-05,4.30483e-08,-1.23588e-11,-19333.5,36.1233], Tmin=(298.15,'K'), Tmax=(821.747,'K')), NASAPolynomial(coeffs=[2.8061,0.0263997,-1.45916e-05,4.2636e-09,-5.5804e-13,-20217.4,11.2311], Tmin=(821.747,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-161.62,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.23992177647417 [kcal/mol] +Sf298: 69.00062372212118 [cal/(mol-K)] +O 11.07085736 9.92286163 9.92286163 +N 13.53675549 11.38189087 11.38189087 +C 12.22081135 11.94033325 11.94033325 +C 11.01134388 11.05779351 11.05779351 +H 12.15265743 12.25044307 12.25044307 +H 12.08604034 12.86741324 12.86741324 +H 13.64704209 10.51008652 10.51008652 +H 13.61243251 11.13312609 11.13312609 +H 10.02781284 11.53476153 11.53476153 +""", +) + + +entry( + index = 868, + label = "O=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28784,0.0501302,-6.31264e-05,4.50472e-08,-1.32103e-11,-42657.5,34.7402], Tmin=(298.15,'K'), Tmax=(809.793,'K')), NASAPolynomial(coeffs=[3.16609,0.0231924,-1.32325e-05,3.97489e-09,-5.3143e-13,-43540.9,9.57831], Tmin=(809.793,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-355.356,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189594,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.64333202308487 [kcal/mol] +Sf298: 67.98888669110937 [cal/(mol-K)] +O 13.25816757 10.82557222 10.82557222 +O 10.82987252 9.60002787 9.60002787 +C 12.18105993 11.28692364 11.28692364 +C 10.90372265 10.52151055 10.52151055 +H 11.97524433 12.34974918 12.34974918 +H 12.4209656 11.22272285 11.22272285 +H 10.02725052 10.84761542 10.84761542 +H 12.91292789 10.09454848 10.09454848 +""", +) + + +entry( + index = 869, + label = "O=C(O)OOC(=O)O", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {7,S} {9,S} +4 O u0 p2 c0 {8,S} {10,S} +5 O u0 p2 c0 {7,D} +6 O u0 p2 c0 {8,D} +7 C u0 p0 c0 {1,S} {3,S} {5,D} +8 C u0 p0 c0 {2,S} {4,S} {6,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01462,0.092946,-0.000137965,1.0256e-07,-2.99376e-11,-118328,44.035], Tmin=(298.15,'K'), Tmax=(825.133,'K')), NASAPolynomial(coeffs=[9.3095,0.0283546,-2.05447e-05,7.69045e-09,-1.19385e-12,-120527,-17.6852], Tmin=(825.133,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-984.849,'kJ/mol'), Cp0=(0.000344832,'J/(mol*K)'), CpInf=(0.0024126,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -231.36299852101826 [kcal/mol] +Sf298: 86.60442221934544 [cal/(mol-K)] +O 12.89971614 10.05537438 10.05537438 +O 14.0871248 9.99004233 9.99004233 +O 10.90409076 10.85561375 10.85561375 +O 16.07857191 10.75207485 10.75207485 +O 12.15607935 11.62750031 11.62750031 +O 14.82912324 11.7880615 11.7880615 +C 11.99252081 10.94408451 10.94408451 +C 14.99343741 10.96000121 10.96000121 +H 10.25753671 11.49127025 11.49127025 +H 16.72334216 11.43670871 11.43670871 +""", +) + + +entry( + index = 870, + label = "CC(O)=CC=O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {2,D} {5,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.84743,0.0771839,-9.39178e-05,6.43082e-08,-1.81351e-11,-42642.5,42.6171], Tmin=(298.15,'K'), Tmax=(835.611,'K')), NASAPolynomial(coeffs=[4.53711,0.0370439,-2.18557e-05,6.81017e-09,-9.31005e-13,-44043.6,3.6731], Tmin=(835.611,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-355.888,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292898,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -81.61881898130196 [kcal/mol] +Sf298: 79.60761118427439 [cal/(mol-K)] +O 12.01459859 13.49095669 13.49095669 +O 14.9006547 10.39092542 10.39092542 +C 10.87946706 11.52179626 11.52179626 +C 12.15400021 12.2844142 12.2844142 +C 13.40866975 11.92376064 11.92376064 +C 13.75510536 10.6926961 10.6926961 +H 10.3990368 11.33420235 11.33420235 +H 11.03760731 10.56597732 10.56597732 +H 10.18306406 12.10717138 12.10717138 +H 14.22345653 12.60280856 12.60280856 +H 12.92287799 9.99705901 9.99705901 +H 11.08835491 13.64013983 13.64013983 +""", +) + + +entry( + index = 871, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4488,0.0295969,-3.33455e-05,2.31706e-08,-6.81578e-12,5113.72,28.4628], Tmin=(298.15,'K'), Tmax=(804.43,'K')), NASAPolynomial(coeffs=[1.30723,0.0158943,-7.79768e-06,2.00051e-09,-2.37357e-13,4670.26,15.766], Tmin=(804.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.415441454094271 [kcal/mol] +Sf298: 55.12329271547886 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 872, + label = "CC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05313,0.0568254,-6.41768e-05,4.21748e-08,-1.15817e-11,12260.7,37.5726], Tmin=(298.15,'K'), Tmax=(851.726,'K')), NASAPolynomial(coeffs=[2.69531,0.0298299,-1.66364e-05,4.96539e-09,-6.60415e-13,11281.4,10.762], Tmin=(851.726,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(100.751,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241286,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.599889663132792 [kcal/mol] +Sf298: 68.7815429604533 [cal/(mol-K)] +N 13.85509625 11.21772288 11.21772288 +N 13.04841633 12.23690398 12.23690398 +C 11.08995638 10.69756292 10.69756292 +C 11.79095899 12.00019788 12.00019788 +H 11.4477682 9.89720844 9.89720844 +H 11.25665147 10.36216637 10.36216637 +H 10.01692215 10.79783525 10.79783525 +H 11.20192144 12.85355204 12.85355204 +H 13.5751208 10.27123946 10.27123946 +H 14.81290917 11.3994935 11.3994935 +""", +) + + +entry( + index = 873, + label = "CN=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.18387,0.0713663,-9.50726e-05,6.88331e-08,-2.01518e-11,-29970.2,39.8365], Tmin=(298.15,'K'), Tmax=(814.854,'K')), NASAPolynomial(coeffs=[5.34387,0.0295095,-1.80302e-05,5.80842e-09,-8.17724e-13,-31360.1,0.440196], Tmin=(814.854,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-250.08,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241288,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.561031148318094 [kcal/mol] +Sf298: 78.11887801701297 [cal/(mol-K)] +O 14.94309169 10.26891854 10.26891854 +O 14.86502513 11.18296929 11.18296929 +N 12.1359754 10.38566269 10.38566269 +N 12.99366654 11.24944095 11.24944095 +C 10.76647843 10.82382498 10.82382498 +C 14.34217451 10.87429977 10.87429977 +H 10.19910087 10.76002916 10.76002916 +H 10.33752005 10.09516874 10.09516874 +H 10.72808152 11.83255389 11.83255389 +H 15.8740542 10.12787582 10.12787582 +""", +) + + +entry( + index = 874, + label = "CNCC", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.74183,0.0608216,-5.28829e-05,2.84781e-08,-6.88387e-12,-3252.27,41.7806], Tmin=(298.15,'K'), Tmax=(908.974,'K')), NASAPolynomial(coeffs=[0.45032,0.0423736,-2.24394e-05,6.1497e-09,-7.42709e-13,-4014.37,21.9561], Tmin=(908.974,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-28.7787,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318758,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.134003666814464 [kcal/mol] +Sf298: 72.4882482961784 [cal/(mol-K)] +N 11.8039042 12.30762892 12.30762892 +C 13.11688813 12.11792941 12.11792941 +C 13.99572752 10.9840301 10.9840301 +C 10.85264794 11.21148306 11.21148306 +H 13.6583324 13.0652777 13.0652777 +H 12.94812107 11.96102919 11.96102919 +H 13.54029166 10.00135239 10.00135239 +H 14.96769013 10.97567543 10.97567543 +H 14.1763819 11.12486799 11.12486799 +H 10.64954513 11.09645025 11.09645025 +H 9.91318682 11.46995053 11.46995053 +H 11.18018793 10.23409878 10.23409878 +H 11.92369968 12.49043408 12.49043408 +""", +) + + +entry( + index = 875, + label = "NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99217,0.0473583,-6.75044e-05,5.1761e-08,-1.57341e-11,3864.5,31.6565], Tmin=(298.15,'K'), Tmax=(800.19,'K')), NASAPolynomial(coeffs=[4.30712,0.015871,-8.48306e-06,2.59089e-09,-3.72947e-13,2856.32,2.66988], Tmin=(800.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(31.6559,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163745,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.683305677210512 [kcal/mol] +Sf298: 63.28839619295273 [cal/(mol-K)] +O 10.21779997 10.44355262 10.44355262 +N 11.23458559 11.52599726 11.52599726 +N 12.4638451 11.06996505 11.06996505 +H 10.85155381 12.14293632 12.14293632 +H 12.91208457 10.53022832 10.53022832 +H 12.38321999 10.48592287 10.48592287 +H 10.08078553 10.08602497 10.08602497 +""", +) + + +entry( + index = 876, + label = "C=COC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24907,0.0917439,-0.000101255,6.33183e-08,-1.65362e-11,-46544.5,50.1081], Tmin=(298.15,'K'), Tmax=(883.759,'K')), NASAPolynomial(coeffs=[4.05675,0.0496233,-2.97613e-05,9.38537e-09,-1.27906e-12,-48189.3,6.36309], Tmin=(883.759,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-389.212,'kJ/mol'), Cp0=(0.00034477,'J/(mol*K)'), CpInf=(0.00370534,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.04925033252826 [kcal/mol] +Sf298: 86.58919954484905 [cal/(mol-K)] +O 13.35479266 11.28234533 11.28234533 +O 12.82170746 12.7587012 12.7587012 +C 11.05499687 11.43241128 11.43241128 +C 10.69825088 10.85474014 10.85474014 +C 12.47572006 11.9255473 11.9255473 +C 14.70445959 11.61309581 11.61309581 +C 15.57232805 11.06347163 11.06347163 +H 10.89442199 10.67896269 10.67896269 +H 10.4083475 12.27331259 12.27331259 +H 10.89432563 11.57616752 11.57616752 +H 9.6368381 10.60134886 10.60134886 +H 11.26935671 9.95254018 9.95254018 +H 14.95210445 12.32477657 12.32477657 +H 16.61740395 11.32752662 11.32752662 +H 15.26645069 10.35547956 10.35547956 +""", +) + + +entry( + index = 877, + label = "CN=NNO", + molecule = """ +1 O u0 p2 c0 {2,S} {10,S} +2 N u0 p1 c0 {1,S} {4,S} {9,S} +3 N u0 p1 c0 {4,D} {5,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17351,0.0659208,-8.35613e-05,5.87904e-08,-1.68629e-11,14373.1,38.8379], Tmin=(298.15,'K'), Tmax=(827.964,'K')), NASAPolynomial(coeffs=[4.3943,0.0293583,-1.73193e-05,5.45091e-09,-7.5669e-13,13119.9,3.75661], Tmin=(827.964,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(118.469,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241233,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.24931112115735 [kcal/mol] +Sf298: 73.87956396359138 [cal/(mol-K)] +O 14.53432452 10.73387331 10.73387331 +N 13.67191685 11.40238794 11.40238794 +N 12.05437349 10.96652658 10.96652658 +N 12.33720272 11.33346072 11.33346072 +C 10.62047917 11.00957496 11.00957496 +H 10.44887526 11.70349966 11.70349966 +H 10.30383897 10.01805403 10.01805403 +H 10.0344039 11.31698005 11.31698005 +H 13.88525478 11.06459585 11.06459585 +H 13.89899695 10.53837447 10.53837447 +""", +) + + +entry( + index = 878, + label = "C=CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.02426,0.0949993,-9.29042e-05,5.21897e-08,-1.2496e-11,-21306.2,52.0782], Tmin=(298.15,'K'), Tmax=(937.897,'K')), NASAPolynomial(coeffs=[2.56614,0.0583605,-3.43038e-05,1.05338e-08,-1.39186e-12,-22917.5,11.1857], Tmin=(937.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-180.021,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00422257,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.960712318850746 [kcal/mol] +Sf298: 84.2134537940164 [cal/(mol-K)] +O 13.88476155 12.98574087 12.98574087 +C 15.41896047 11.37067494 11.37067494 +C 12.90641299 10.85868606 10.85868606 +C 16.55932296 12.3325023 12.3325023 +C 14.03917684 11.86847734 11.86847734 +C 11.46585981 11.27128146 11.27128146 +C 10.95136728 12.44764742 12.44764742 +H 15.58724391 10.38828935 10.38828935 +H 15.36979395 11.17521542 11.17521542 +H 13.12259596 10.0449371 10.0449371 +H 13.03533415 10.37750568 10.37750568 +H 16.60841241 12.52639592 12.52639592 +H 17.5150637 11.91200732 11.91200732 +H 16.41828774 13.29079838 13.29079838 +H 10.77419027 10.45767183 10.45767183 +H 11.56021162 13.30531214 13.30531214 +H 9.87567737 12.5585062 12.5585062 +""", +) + + +entry( + index = 879, + label = "NC=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1458,0.0590649,-8.70043e-05,6.83948e-08,-2.13471e-11,-4815.58,33.4434], Tmin=(298.15,'K'), Tmax=(778.76,'K')), NASAPolynomial(coeffs=[5.53501,0.0196158,-1.10243e-05,3.35505e-09,-4.69072e-13,-6011.95,-1.69189], Tmin=(778.76,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.3448,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.001896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.905736756536099 [kcal/mol] +Sf298: 70.5817098100353 [cal/(mol-K)] +O 15.14535091 10.92362824 10.92362824 +N 10.33097821 10.60077366 10.60077366 +C 11.54962102 11.17850175 11.17850175 +C 12.70986947 10.52757756 10.52757756 +C 13.96666809 10.83068171 10.83068171 +H 11.50231701 12.2320505 12.2320505 +H 9.49214716 11.12299863 11.12299863 +H 10.25214186 9.62968821 9.62968821 +""", +) + + +entry( + index = 880, + label = "C=CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0949,0.0660477,-6.55275e-05,3.75497e-08,-9.17453e-12,15179.8,43.6518], Tmin=(298.15,'K'), Tmax=(922.915,'K')), NASAPolynomial(coeffs=[1.87444,0.0401769,-2.34813e-05,7.17862e-09,-9.47838e-13,14077.9,15.3319], Tmin=(922.915,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(124.307,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292927,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.558121224243486 [kcal/mol] +Sf298: 74.33856975577753 [cal/(mol-K)] +N 11.77607022 12.13682725 12.13682725 +C 12.64556453 11.10793755 11.10793755 +C 14.00161562 11.03686719 11.03686719 +C 14.40403682 11.71696159 11.71696159 +C 10.63008789 11.78764972 11.78764972 +H 12.17972267 10.10670327 10.10670327 +H 12.79032133 11.35110544 11.35110544 +H 14.68340083 10.33483461 10.33483461 +H 13.7611501 12.43088836 12.43088836 +H 15.40189436 11.58418437 11.58418437 +H 10.26304505 10.75160789 10.75160789 +H 9.95995947 12.54549851 12.54549851 +""", +) + + +entry( + index = 881, + label = "O=CCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.17291,0.0736501,-8.15732e-05,5.10352e-08,-1.33459e-11,-62308.3,44.4155], Tmin=(298.15,'K'), Tmax=(881.021,'K')), NASAPolynomial(coeffs=[3.23977,0.0399986,-2.42849e-05,7.68974e-09,-1.04735e-12,-63614.6,9.59181], Tmin=(881.021,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-519.805,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292987,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -121.0345420646469 [kcal/mol] +Sf298: 78.27932233645484 [cal/(mol-K)] +O 11.86422034 10.20568602 10.20568602 +O 10.27750843 11.76635315 11.76635315 +O 12.71925555 12.99852484 12.99852484 +C 12.86865367 10.66342847 10.66342847 +C 10.55577278 10.79502239 10.79502239 +C 13.27913998 12.1220641 12.1220641 +H 12.61611125 10.48849937 10.48849937 +H 13.76378172 10.0612553 10.0612553 +H 10.47252006 11.19130877 11.19130877 +H 9.8402956 9.9891204 9.9891204 +H 14.17440873 12.35461964 12.35461964 +H 10.92894206 12.47926924 12.47926924 +""", +) + + +entry( + index = 882, + label = "CN=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.27465,0.0548253,-7.13589e-05,5.36852e-08,-1.65376e-11,15703,34.0492], Tmin=(298.15,'K'), Tmax=(780.624,'K')), NASAPolynomial(coeffs=[3.71124,0.0241537,-1.24235e-05,3.35452e-09,-4.19209e-13,14768.4,6.6531], Tmin=(780.624,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(130.015,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 33.63965248517194 [kcal/mol] +Sf298: 68.95751842648251 [cal/(mol-K)] +N 12.073496 10.85819846 10.85819846 +C 10.83526551 11.03811176 11.03811176 +C 14.42683633 10.72812508 10.72812508 +C 13.18513076 10.78339024 10.78339024 +H 10.11280604 10.28717495 10.28717495 +H 10.42451461 12.02038504 12.02038504 +H 10.9885963 10.96698401 10.96698401 +H 14.99598448 11.63955455 11.63955455 +H 14.89151154 9.78233047 9.78233047 +""", +) + + +entry( + index = 883, + label = "C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.27283,0.0580815,-9.76918e-05,8.45338e-08,-2.84861e-11,9195.3,28.7473], Tmin=(298.15,'K'), Tmax=(732.45,'K')), NASAPolynomial(coeffs=[6.864,0.0136477,-6.69971e-06,1.71842e-09,-2.21071e-13,8003.27,-7.97519], Tmin=(732.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(76.8542,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00163699,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 21.236180121519926 [kcal/mol] +Sf298: 69.86210232363115 [cal/(mol-K)] +O 15.69195684 10.25404676 10.25404676 +C 10.66559602 10.2904628 10.2904628 +C 11.97417046 10.25739643 10.25739643 +C 13.24535596 10.21183857 10.21183857 +C 14.51849103 10.24770347 10.24770347 +H 10.16545902 10.53574503 10.53574503 +H 10.05168967 10.08140217 10.08140217 +""", +) + + +entry( + index = 884, + label = "[O-]N=[NH+]C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.90055,0.0547383,-8.10884e-05,6.33249e-08,-1.9676e-11,-16508.5,33.5092], Tmin=(298.15,'K'), Tmax=(778.563,'K')), NASAPolynomial(coeffs=[5.13664,0.0185819,-1.14255e-05,3.67149e-09,-5.20234e-13,-17604.3,1.32056], Tmin=(778.563,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-137.471,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163752,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.293191161144843 [kcal/mol] +Sf298: 71.36634148570171 [cal/(mol-K)] +O 10.75979931 12.92194952 12.92194952 +O 14.28573756 10.96699511 10.96699511 +N 12.12211502 11.07276806 11.07276806 +N 13.34669128 11.72785747 11.72785747 +C 10.89431596 11.73815928 11.73815928 +H 12.15193238 10.06678399 10.06678399 +H 10.05630385 11.02321139 11.02321139 +""", +) + + +entry( + index = 885, + label = "OC(=O)ON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 N u0 p1 c0 {1,S} {6,D} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {4,D} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.37768,0.0707608,-9.66564e-05,6.89042e-08,-1.96009e-11,-50967.6,40.0689], Tmin=(298.15,'K'), Tmax=(838.785,'K')), NASAPolynomial(coeffs=[5.86236,0.026696,-1.78537e-05,6.27045e-09,-9.32518e-13,-52517.7,-2.88439], Tmin=(838.785,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-424.84,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215444,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.48246199893428 [kcal/mol] +Sf298: 75.89159763968999 [cal/(mol-K)] +O 13.27863695 11.72453023 11.72453023 +O 11.16440756 12.20489746 12.20489746 +O 11.73950696 9.99030312 9.99030312 +N 14.31831711 10.71872256 10.71872256 +C 12.03045136 11.15704419 11.15704419 +C 15.4477274 11.30623459 11.30623459 +H 15.57515264 12.38561593 12.38561593 +H 16.30869217 10.64882838 10.64882838 +H 10.27878022 11.81194261 11.81194261 +""", +) + + +entry( + index = 886, + label = "O=C=C=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,D} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0848737,0.0584551,-0.000113124,1.07464e-07,-3.9122e-11,435.757,21.657], Tmin=(298.15,'K'), Tmax=(684.447,'K')), NASAPolynomial(coeffs=[8.50241,0.00827335,-3.15622e-06,3.59808e-10,-3.99381e-15,-739.833,-16.5165], Tmin=(684.447,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(4.95444,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00137891,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.3749889277593565 [kcal/mol] +Sf298: 68.44125455969801 [cal/(mol-K)] +O 9.97420985 10.36630143 10.36630143 +O 16.19274233 10.28454483 10.28454483 +C 12.44111258 10.30993914 10.30993914 +C 13.72697058 10.29370455 10.29370455 +C 11.15950767 10.33997983 10.33997983 +C 15.00781891 10.28449833 10.28449833 +""", +) + + +entry( + index = 887, + label = "CCCN=C", + molecule = """ +1 N u0 p1 c0 {3,S} {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.5042,0.0688901,-5.94718e-05,3.04133e-08,-6.86339e-12,2579.48,45.5698], Tmin=(298.15,'K'), Tmax=(963.223,'K')), NASAPolynomial(coeffs=[0.585986,0.0477515,-2.65527e-05,7.62889e-09,-9.49688e-13,1598.9,21.2034], Tmin=(963.223,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(19.2215,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.607434536551182 [kcal/mol] +Sf298: 75.61772993750894 [cal/(mol-K)] +N 13.51999409 11.21774955 11.21774955 +C 11.84534583 12.20641377 12.20641377 +C 12.8823818 11.09217402 11.09217402 +C 10.69674161 12.18443887 12.18443887 +C 14.77164697 11.418494 11.418494 +H 12.36472158 13.17047503 13.17047503 +H 11.44974942 12.10854128 12.10854128 +H 13.61805086 11.10558798 11.10558798 +H 12.37537689 10.12060806 10.12060806 +H 11.06861592 12.30581074 12.30581074 +H 9.98405326 12.9866622 12.9866622 +H 10.15590498 11.23492283 11.23492283 +H 15.26297197 11.52986302 11.52986302 +H 15.40855095 11.4830553 11.4830553 +""", +) + + +entry( + index = 888, + label = "NCNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {1,D} {2,S} +5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.15163,0.065794,-8.39599e-05,5.9417e-08,-1.71093e-11,3617.14,39.4597], Tmin=(298.15,'K'), Tmax=(826.356,'K')), NASAPolynomial(coeffs=[4.4834,0.028837,-1.68766e-05,5.29807e-09,-7.36817e-13,2355.27,4.0812], Tmin=(826.356,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.0566,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.00241313,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.872071942499272 [kcal/mol] +Sf298: 75.26259961192615 [cal/(mol-K)] +O 14.88947248 12.68633784 12.68633784 +N 13.31025544 11.70958265 11.70958265 +N 10.9742594 11.84677587 11.84677587 +N 13.87848057 11.98064854 11.98064854 +C 12.05830001 10.97389081 10.97389081 +H 12.15489905 10.16354843 10.16354843 +H 11.93912011 10.53619607 10.53619607 +H 13.69107689 12.17449058 12.17449058 +H 10.64842729 12.43595415 12.43595415 +H 10.18778001 11.30074445 11.30074445 +""", +) + + +entry( + index = 889, + label = "ONC(O)C", + molecule = """ +1 O u0 p2 c0 {4,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 N u0 p1 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01048,0.0768311,-9.41242e-05,6.4209e-08,-1.78784e-11,-29929.7,42.2698], Tmin=(298.15,'K'), Tmax=(849.814,'K')), NASAPolynomial(coeffs=[4.83575,0.035195,-2.06368e-05,6.56241e-09,-9.20729e-13,-31433.3,1.03096], Tmin=(849.814,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-250.337,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292972,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -56.4872457877225 [kcal/mol] +Sf298: 76.84371266440986 [cal/(mol-K)] +O 11.89012043 13.09475193 13.09475193 +O 9.98271433 11.8362864 11.8362864 +N 10.65203996 11.21435528 11.21435528 +C 11.99556759 11.78056558 11.78056558 +C 12.92660222 11.7631479 11.7631479 +H 12.42532152 11.15961666 11.15961666 +H 12.57327197 12.43660603 12.43660603 +H 13.91742509 12.10493627 12.10493627 +H 13.02368079 10.75230011 10.75230011 +H 10.73072555 10.22090899 10.22090899 +H 11.18386155 13.54378889 13.54378889 +H 10.49776767 11.62704667 11.62704667 +""", +) + + +entry( + index = 890, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60844,0.0433577,-5.48401e-05,3.5473e-08,-9.16523e-12,6323.26,8.95966], Tmin=(298.15,'K'), Tmax=(905.58,'K')), NASAPolynomial(coeffs=[3.06005,0.0183161,-1.33555e-05,4.92873e-09,-7.3181e-13,5296.76,-17.8245], Tmin=(905.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(51.4214,'kJ/mol'), Cp0=(0.00145209,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 14.015749136937549 [kcal/mol] +Sf298: 9.696697300146088 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04420082 1.65602332 12.58850184 +Pt 2.80345355 1.67669147 12.64176626 +Pt 5.58035997 1.63111728 12.60990361 +Pt 1.32132945 4.1199842 12.66894052 +Pt 4.16825715 4.09254187 12.62115179 +Pt 7.01753886 4.10126367 12.60646211 +Pt 2.76875974 6.55188706 12.59871401 +Pt 5.61575274 6.56341579 12.58715543 +Pt 8.4261486 6.51261764 12.66699055 +Pt -0.1347924 0.02866421 14.91460713 +Pt 2.71660705 0.06705505 14.94266133 +Pt 5.51382519 -0.03073526 14.95953339 +Pt 1.33980575 2.46480258 14.95055853 +Pt 4.1253542 2.46771605 15.23312536 +Pt 6.99664599 2.38844172 14.8977483 +Pt 2.64776975 4.94390236 14.96256994 +Pt 5.45940051 5.00544941 14.91766641 +Pt 8.32099916 4.89560152 15.23666237 +C 6.36370167 3.89252082 17.25191125 +C 7.53770884 4.59300873 17.03768428 +C 5.70620727 3.35838048 16.07363218 +H 5.93352565 3.77737047 18.2463051 +H 8.06049145 5.04583525 17.87943537 +""", +) + + +entry( + index = 891, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.498765,0.0305392,-4.30634e-05,3.22682e-08,-9.73489e-12,-25934.4,0.815258], Tmin=(298.15,'K'), Tmax=(781.851,'K')), NASAPolynomial(coeffs=[2.94821,0.0129041,-9.22982e-06,3.41887e-09,-5.10127e-13,-26473.4,-14.9661], Tmin=(781.851,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-215.326,'kJ/mol'), Cp0=(0.000430789,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.77534747437986 [kcal/mol] +Sf298: 10.786113039464276 [cal/(mol-K)] +40 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01715249 1.65106285 12.66015653 +Pt 2.81943061 1.62781473 12.56892955 +Pt 5.6945699 1.65090746 12.62384116 +Pt 1.44582353 4.08648009 12.58017981 +Pt 4.27702497 4.10615654 12.62390459 +Pt 7.08815333 4.09230694 12.63042693 +Pt 2.84909355 6.5487542 12.61051565 +Pt 5.66818465 6.51538445 12.66019564 +Pt 8.50881359 6.56465283 12.5801759 +Pt 0.03343494 0.01920181 14.97245855 +Pt 2.85805811 0.0074694 14.9425593 +Pt 5.70704284 0.02500111 14.94639919 +Pt 1.43556415 2.47130733 14.94256681 +Pt 4.20130104 2.42557526 14.85628778 +Pt 7.09975213 2.50104654 15.14046159 +Pt 2.8752593 4.92976877 14.94643275 +Pt 5.71591443 4.8978532 15.1406304 +Pt 8.59527409 4.96238782 14.86260785 +O 5.46077195 3.15237257 17.51790254 +C 6.39903902 3.69424675 16.66999439 +H 7.21503501 4.16531371 17.22699522 +H 5.72211366 3.3035525 18.44156305 +""", +) + + +entry( + index = 892, + label = "OCON=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {8,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.13993,0.0615697,-9.1803e-05,7.24161e-08,-2.26661e-11,-39515.7,35.1061], Tmin=(298.15,'K'), Tmax=(775.827,'K')), NASAPolynomial(coeffs=[5.8842,0.0201994,-1.18178e-05,3.6858e-09,-5.18916e-13,-40760.8,-1.56908], Tmin=(775.827,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-328.789,'kJ/mol'), Cp0=(0.000344821,'J/(mol*K)'), CpInf=(0.00189563,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.70716507814458 [kcal/mol] +Sf298: 75.07732159534672 [cal/(mol-K)] +O 12.6528509 10.65407365 10.65407365 +O 10.60243776 10.96840818 10.96840818 +O 14.70480506 10.87938098 10.87938098 +N 13.68954202 11.46519593 11.46519593 +C 11.39797508 11.34974228 11.34974228 +H 10.9257812 11.11324506 11.11324506 +H 11.57066824 12.42187675 12.42187675 +H 10.32167335 10.05110815 10.05110815 +""", +) + + +entry( + index = 893, + label = "COCOOC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.11283,0.0804111,-8.87925e-05,5.81974e-08,-1.62158e-11,-38417.7,45.3801], Tmin=(298.15,'K'), Tmax=(832.147,'K')), NASAPolynomial(coeffs=[3.21223,0.0452021,-2.53284e-05,7.35581e-09,-9.42152e-13,-39636.9,11.3866], Tmin=(832.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.93,'kJ/mol'), Cp0=(0.000344718,'J/(mol*K)'), CpInf=(0.00344642,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.02804156854285 [kcal/mol] +Sf298: 84.35745365396797 [cal/(mol-K)] +O 14.57350003 10.86219266 10.86219266 +O 12.42529011 11.69924776 11.69924776 +O 11.807862 10.59465033 10.59465033 +C 13.70370136 11.90526127 11.90526127 +C 15.85231857 10.9494539 10.9494539 +C 10.43725499 10.95869323 10.95869323 +H 13.68247164 11.98170017 11.98170017 +H 14.00479362 12.86555018 12.86555018 +H 9.96206191 11.04020164 11.04020164 +H 9.99255028 10.12873723 10.12873723 +H 10.31293853 11.89195441 11.89195441 +H 15.76770722 10.9042156 10.9042156 +H 16.37622243 11.87473717 11.87473717 +H 16.42847511 10.09557621 10.09557621 +""", +) + + +entry( + index = 894, + label = "[O-]N=[NH+]C=CC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {6,S} {12,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15979,0.0763381,-8.90118e-05,5.80386e-08,-1.56322e-11,6609.53,43.741], Tmin=(298.15,'K'), Tmax=(866.259,'K')), NASAPolynomial(coeffs=[4.05768,0.0383889,-2.32915e-05,7.45464e-09,-1.03204e-12,5186.01,5.27726], Tmin=(866.259,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(53.3073,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292954,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.059335717885908 [kcal/mol] +Sf298: 78.13675851060836 [cal/(mol-K)] +O 14.87536412 10.39643959 10.39643959 +N 14.16401948 12.44533881 12.44533881 +N 15.20108592 11.57665622 11.57665622 +C 10.59716236 11.032244 11.032244 +C 12.09213576 11.09317364 11.09317364 +C 12.77590453 12.24570408 12.24570408 +H 10.15299649 12.01102252 12.01102252 +H 10.28465435 10.35002822 10.35002822 +H 10.17062212 10.63761334 10.63761334 +H 12.61984337 10.16577349 10.16577349 +H 12.25257797 13.18302097 13.18302097 +H 14.51327679 13.38570035 13.38570035 +""", +) + + +entry( + index = 895, + label = "NC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.05949,0.0649157,-8.27015e-05,5.88394e-08,-1.70706e-11,-17923.1,38.4873], Tmin=(298.15,'K'), Tmax=(820.519,'K')), NASAPolynomial(coeffs=[4.36201,0.0287393,-1.65725e-05,5.11453e-09,-7.02851e-13,-19141.1,4.15032], Tmin=(820.519,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.983,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024129,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.935974271946115 [kcal/mol] +Sf298: 73.95431758830942 [cal/(mol-K)] +O 14.75111824 12.63874512 12.63874512 +N 10.71508596 11.60919869 11.60919869 +C 13.07948598 11.06974639 11.06974639 +C 12.01353216 11.90103147 11.90103147 +C 14.42931653 11.51952157 11.51952157 +H 12.94857705 10.05066029 10.05066029 +H 12.19428515 12.90922725 12.90922725 +H 15.21452319 10.75254872 10.75254872 +H 10.43233806 10.69519333 10.69519333 +H 9.99156452 12.27947809 12.27947809 +""", +) + + +entry( + index = 896, + label = "CC(=CN)O", + molecule = """ +1 O u0 p2 c0 {4,S} {12,S} +2 N u0 p1 c0 {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {2,S} {4,D} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.69791,0.0763186,-9.63611e-05,6.83503e-08,-1.97508e-11,-18979.3,40.7349], Tmin=(298.15,'K'), Tmax=(825.45,'K')), NASAPolynomial(coeffs=[5.10585,0.0336581,-1.88411e-05,5.74364e-09,-7.89991e-13,-20432.7,-0.0495695], Tmin=(825.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.021,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293035,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.611343709828496 [kcal/mol] +Sf298: 76.89668005418653 [cal/(mol-K)] +O 13.44027045 13.20698362 13.20698362 +N 10.5789534 10.8129387 10.8129387 +C 13.68907133 10.8732685 10.8732685 +C 12.73933562 12.01515819 12.01515819 +C 11.39727338 11.97104327 11.97104327 +H 13.18449165 9.95914539 9.95914539 +H 14.22184572 10.66519299 10.66519299 +H 14.44131643 11.12209586 11.12209586 +H 10.8335389 12.89158005 12.89158005 +H 9.80012999 10.91154819 10.91154819 +H 11.08510506 9.96701577 9.96701577 +H 12.80960376 13.92559796 13.92559796 +""", +) + + +entry( + index = 897, + label = "CC(O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {5,S} {12,S} +3 O u0 p2 c0 {7,S} {13,S} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {3,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.75189,0.0914573,-0.000115251,7.8611e-08,-2.17308e-11,-102867,47.2372], Tmin=(298.15,'K'), Tmax=(854.929,'K')), NASAPolynomial(coeffs=[6.20782,0.0401795,-2.52825e-05,8.45444e-09,-1.21547e-12,-104741,-3.91925], Tmin=(854.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-857.033,'kJ/mol'), Cp0=(0.000344827,'J/(mol*K)'), CpInf=(0.00318815,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -200.89515476317825 [kcal/mol] +Sf298: 85.35601515829053 [cal/(mol-K)] +O 12.90506892 11.4478904 11.4478904 +O 11.04662978 10.30634582 10.30634582 +O 15.07115079 11.49899936 11.49899936 +O 13.85335923 10.21286816 10.21286816 +C 11.54464018 10.9580712 10.9580712 +C 10.73532605 12.16237677 12.16237677 +C 13.91868137 10.96834973 10.96834973 +H 11.63247783 10.20354824 10.20354824 +H 10.71481278 12.91864028 12.91864028 +H 11.17298844 12.60978811 12.60978811 +H 9.71405804 11.85305876 11.85305876 +H 10.87591959 10.9626032 10.9626032 +H 15.78383848 11.15041451 11.15041451 +""", +) + + +entry( + index = 898, + label = "COCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25426,0.078219,-8.23516e-05,5.14999e-08,-1.38019e-11,-62633.4,45.83], Tmin=(298.15,'K'), Tmax=(855.127,'K')), NASAPolynomial(coeffs=[2.59549,0.0461742,-2.6134e-05,7.66663e-09,-9.85423e-13,-63804.7,13.8568], Tmin=(855.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-522.463,'kJ/mol'), Cp0=(0.000344698,'J/(mol*K)'), CpInf=(0.0034471,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -121.33780630847498 [kcal/mol] +Sf298: 82.8125295591521 [cal/(mol-K)] +O 14.16423059 11.84727022 11.84727022 +O 11.97360136 12.31154644 12.31154644 +O 16.45009838 11.60101874 11.60101874 +C 12.91420166 11.37504555 11.37504555 +C 15.25678144 11.02319049 11.02319049 +C 10.63425241 11.95739479 11.95739479 +H 12.89146561 11.31393041 11.31393041 +H 12.70316625 10.37257874 10.37257874 +H 15.20001269 10.03635837 10.03635837 +H 15.23707555 10.91191322 10.91191322 +H 9.99579488 12.7301799 12.7301799 +H 10.49386633 11.92554025 11.92554025 +H 10.35595898 10.98352302 10.98352302 +H 16.53296504 12.4752658 12.4752658 +""", +) + + +entry( + index = 899, + label = "CCN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80773,0.0687355,-6.9738e-05,4.28563e-08,-1.14054e-11,12398.4,43.0147], Tmin=(298.15,'K'), Tmax=(857.535,'K')), NASAPolynomial(coeffs=[1.90929,0.0420646,-2.3079e-05,6.57762e-09,-8.27497e-13,11418,16.3128], Tmin=(857.535,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.526,'kJ/mol'), Cp0=(0.000344714,'J/(mol*K)'), CpInf=(0.0031883,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 27.38303029501762 [kcal/mol] +Sf298: 77.62807351556029 [cal/(mol-K)] +N 12.68483881 11.47601585 11.47601585 +N 11.8309335 11.62199185 11.62199185 +C 14.02200233 11.97412002 11.97412002 +C 15.01215505 10.80839071 10.80839071 +C 10.50456427 11.10997058 11.10997058 +H 13.97971495 12.48734048 12.48734048 +H 14.30988214 12.68843879 12.68843879 +H 16.0245125 11.17907759 11.17907759 +H 14.76574787 10.10639229 10.10639229 +H 14.99440302 10.26892834 10.26892834 +H 9.79530009 11.93701984 11.93701984 +H 10.49055753 10.68755631 10.68755631 +H 10.21556532 10.36032038 10.36032038 +""", +) + + +entry( + index = 900, + label = "C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.86391,0.0603116,-7.68164e-05,5.40703e-08,-1.55224e-11,-2307.96,36.9023], Tmin=(298.15,'K'), Tmax=(826.144,'K')), NASAPolynomial(coeffs=[4.03264,0.0269181,-1.61813e-05,5.13717e-09,-7.13836e-13,-3447.4,4.948], Tmin=(826.144,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.1025,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215438,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.109922134549391 [kcal/mol] +Sf298: 70.7341845113393 [cal/(mol-K)] +O 9.29433987 11.06449819 11.06449819 +C 11.59075812 11.07076032 11.07076032 +C 10.4627968 10.93906449 10.93906449 +C 14.08286136 10.77407717 10.77407717 +C 12.8481903 10.93054971 10.93054971 +H 11.32993552 11.29725724 11.29725724 +H 10.74874361 10.71546997 10.71546997 +H 14.67287872 11.61174832 11.61174832 +H 14.55951315 9.80003839 9.80003839 +""", +) + + +entry( + index = 901, + label = "O=NC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.40452,0.054741,-9.07014e-05,7.52027e-08,-2.42849e-11,-38557.9,31.7192], Tmin=(298.15,'K'), Tmax=(758.434,'K')), NASAPolynomial(coeffs=[6.49197,0.0130939,-8.33212e-06,2.79839e-09,-4.18056e-13,-39755.6,-4.19327], Tmin=(758.434,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-320.368,'kJ/mol'), Cp0=(0.000345173,'J/(mol*K)'), CpInf=(0.00137896,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.94204672459654 [kcal/mol] +Sf298: 72.76857423782184 [cal/(mol-K)] +O 13.00103463 9.97177007 9.97177007 +O 12.47642029 12.18608278 12.18608278 +O 10.09059696 10.26602675 10.26602675 +N 10.80395462 10.67919216 10.67919216 +C 12.1975001 11.04345735 11.04345735 +H 13.91072467 10.25486342 10.25486342 +""", +) + + +entry( + index = 902, + label = "C=C(O)C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.42511,0.0772329,-0.000108583,8.0239e-08,-2.35736e-11,-30486,39.2817], Tmin=(298.15,'K'), Tmax=(819.09,'K')), NASAPolynomial(coeffs=[6.80074,0.0272986,-1.71442e-05,5.82078e-09,-8.61403e-13,-32161.3,-8.01211], Tmin=(819.09,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-254.408,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241287,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.406719600724415 [kcal/mol] +Sf298: 76.75372947389457 [cal/(mol-K)] +O 11.89167918 11.78429349 11.78429349 +O 15.26552709 11.17608754 11.17608754 +C 12.02996192 10.98417373 10.98417373 +C 13.40934163 10.5709488 10.5709488 +C 11.00625699 10.62658101 10.62658101 +C 14.38767158 10.89569554 10.89569554 +H 13.67273221 9.95970245 9.95970245 +H 9.99648156 10.96145145 10.96145145 +H 11.16840565 9.99034629 9.99034629 +H 10.95756902 12.00836722 12.00836722 +""", +) + + +entry( + index = 903, + label = "CN=NC(=C)C", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48428,0.0821179,-9.05974e-05,5.79877e-08,-1.56162e-11,20649.8,45.3141], Tmin=(298.15,'K'), Tmax=(860.217,'K')), NASAPolynomial(coeffs=[3.49619,0.0450081,-2.58864e-05,7.83596e-09,-1.0406e-12,19276.9,8.0147], Tmin=(860.217,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(169.902,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344683,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.250129219624235 [kcal/mol] +Sf298: 80.87110251694075 [cal/(mol-K)] +N 11.91947644 10.98338981 10.98338981 +N 12.83013648 11.51787372 11.51787372 +C 15.14938542 11.05935051 11.05935051 +C 10.57843543 11.27439117 11.27439117 +C 14.16259166 11.32817341 11.32817341 +C 14.46549239 11.50689106 11.50689106 +H 14.87615673 10.15108183 10.15108183 +H 16.15498924 10.93992712 10.93992712 +H 15.14698898 11.8783139 11.8783139 +H 10.02031845 11.78353735 11.78353735 +H 10.07610032 10.32094307 10.32094307 +H 10.60050546 11.88371643 11.88371643 +H 13.69545588 11.73500381 11.73500381 +H 15.49101255 11.46596273 11.46596273 +""", +) + + +entry( + index = 904, + label = "C=CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.94805,0.0639871,-8.54271e-05,6.15877e-08,-1.78829e-11,12260.6,37.977], Tmin=(298.15,'K'), Tmax=(822.794,'K')), NASAPolynomial(coeffs=[4.91113,0.025781,-1.57773e-05,5.15585e-09,-7.36975e-13,10967.3,1.59367], Tmin=(822.794,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.06,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00215455,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 26.991618154043078 [kcal/mol] +Sf298: 73.45642774585932 [cal/(mol-K)] +O 13.25372496 11.60556216 11.60556216 +N 14.37526484 10.64225702 10.64225702 +N 15.46244606 11.14132754 11.14132754 +C 12.0343454 11.03228812 11.03228812 +C 10.89727364 11.70570604 11.70570604 +H 12.0993738 10.01589612 10.01589612 +H 10.87640244 12.72128608 12.72128608 +H 9.96220075 11.22693504 11.22693504 +H 15.40483135 12.12666303 12.12666303 +""", +) + + +entry( + index = 905, + label = "CCC=C(C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {16,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.12991,0.0888256,-9.22887e-05,5.64198e-08,-1.46782e-11,-26896.2,48.1794], Tmin=(298.15,'K'), Tmax=(881.043,'K')), NASAPolynomial(coeffs=[3.02543,0.0517985,-2.92468e-05,8.71573e-09,-1.14153e-12,-28333.2,9.86774], Tmin=(881.043,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.829,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396415,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.05897118638795 [kcal/mol] +Sf298: 83.05486698089614 [cal/(mol-K)] +O 14.38034466 13.15402629 13.15402629 +C 11.66497673 12.18584886 12.18584886 +C 10.69099362 11.73271321 11.73271321 +C 15.38743404 10.93792956 10.93792956 +C 14.16075928 11.80005618 11.80005618 +C 12.91606397 11.35776938 11.35776938 +H 11.15643313 12.11013175 12.11013175 +H 11.91571421 13.23874819 13.23874819 +H 9.76573457 12.31393892 12.31393892 +H 11.14102427 11.85826185 11.85826185 +H 10.42858463 10.67730686 10.67730686 +H 15.13760227 9.89156596 9.89156596 +H 15.87834936 11.01350417 11.01350417 +H 16.11595845 11.24367902 11.24367902 +H 12.80260172 10.29134488 10.29134488 +H 15.32364635 13.29961575 13.29961575 +""", +) + + +entry( + index = 906, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.02858,0.0462062,-4.04332e-05,2.07096e-08,-4.73024e-12,-10930,8.17044], Tmin=(298.15,'K'), Tmax=(890.354,'K')), NASAPolynomial(coeffs=[0.333658,0.0355938,-2.25545e-05,7.32283e-09,-9.71474e-13,-11350.7,-2.95168], Tmin=(890.354,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-91.5111,'kJ/mol'), Cp0=(0.00573008,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.47656027192966 [kcal/mol] +Sf298: 17.409767401753232 [cal/(mol-K)] +45 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.05502334 1.65972004 12.62162075 +Pt 2.81732661 1.64254078 12.5695721 +Pt 5.65621381 1.66322952 12.66280615 +Pt 1.3649563 4.11959315 12.62100878 +Pt 4.19728317 4.09750693 12.58002721 +Pt 7.04779099 4.10226701 12.63768341 +Pt 2.79156064 6.55956354 12.6124593 +Pt 5.6272292 6.57405568 12.58109542 +Pt 8.4654371 6.53221209 12.65967295 +Pt -0.09317006 0.05223381 14.952623 +Pt 2.75607016 0.03650338 14.94372594 +Pt 5.57783044 0.04809022 14.97556576 +Pt 1.39691255 2.45852117 14.85929152 +Pt 4.17616461 2.4962619 14.94311503 +Pt 7.02080702 2.52485851 15.15828777 +Pt 2.73604259 4.95435855 14.94936693 +Pt 5.50951344 4.98849901 14.86145966 +Pt 8.38952647 4.91981825 15.14032501 +C 8.5449506 3.26704592 17.79624669 +C 8.8925075 4.37932671 18.80550481 +C 7.64461591 3.76891359 16.6894487 +H 9.4625712 2.81114489 17.40778017 +H 7.99508712 2.46775471 18.31617144 +H 7.98632051 4.83338218 19.21576294 +H 9.48658718 5.16490571 18.33332811 +H 9.46677833 3.96079323 19.63579489 +H 6.7654829 4.26576592 17.11868872 +""", +) + + +entry( + index = 907, + label = "1Ou0p2c0{2,S}{5,S}{6,vdW}2Nu0p1c0{1,S}{3,S}{4,S}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.23888,0.0241096,-3.37645e-05,2.88065e-08,-1.0194e-11,-14147.5,3.51117], Tmin=(298.15,'K'), Tmax=(673.45,'K')), NASAPolynomial(coeffs=[3.27972,0.0119879,-6.76534e-06,2.07914e-09,-2.72153e-13,-14422.4,-5.52784], Tmin=(673.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-116.957,'kJ/mol'), Cp0=(8.34642,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -25.74152259495118 [kcal/mol] +Sf298: 32.76639590477895 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00794125 1.56082347 12.58883935 +Pt 2.82348258 1.56054351 12.59144769 +Pt 5.65322337 1.55355265 12.60378297 +Pt 1.40753476 4.00739865 12.58809449 +Pt 4.24785713 4.01088896 12.61591391 +Pt 7.06116664 4.01003586 12.61203628 +Pt 2.82094213 6.45939343 12.59561937 +Pt 5.6540771 6.45854674 12.6044805 +Pt 8.48580643 6.45931944 12.59704363 +Pt -0.03137486 -0.17533028 14.92036418 +Pt 2.8164155 -0.17644447 14.92191608 +Pt 5.63887263 -0.18511466 14.9434263 +Pt 1.39127285 2.26582277 14.93271769 +Pt 4.21630797 2.2549216 14.94019566 +Pt 7.05889509 2.25418469 14.93809704 +Pt 2.79280599 4.72046172 14.93082332 +Pt 5.63295557 4.70703117 14.96291875 +Pt 8.48247164 4.71926963 14.9277611 +O 5.74094977 4.84315113 17.49402583 +N 4.54434126 4.96821128 18.3418896 +H 4.51289775 5.97540537 18.50742121 +H 3.76557335 4.77170459 17.70507516 +H 6.12284455 4.00067573 17.78637817 + + The two lowest frequencies, 0.0 and 24.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 908, + label = "O=C=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.7813,0.0530102,-7.82846e-05,6.17063e-08,-1.94043e-11,-33564.3,33.0593], Tmin=(298.15,'K'), Tmax=(770.07,'K')), NASAPolynomial(coeffs=[4.88137,0.0184044,-1.08814e-05,3.35791e-09,-4.62986e-13,-34590.5,2.65603], Tmin=(770.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-279.228,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163725,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.22533872417876 [kcal/mol] +Sf298: 71.0190763780492 [cal/(mol-K)] +O 10.48637762 9.60884087 9.60884087 +O 13.97208103 10.6083324 10.6083324 +C 11.72988667 11.63320932 11.63320932 +C 10.52225339 10.80062406 10.80062406 +C 12.93732268 11.10915629 11.10915629 +H 11.65623461 12.68584833 12.68584833 +H 9.59785486 11.37896683 11.37896683 +""", +) + + +entry( + index = 909, + label = "CC(N=N)C", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8178,0.0693449,-7.12194e-05,4.41791e-08,-1.1825e-11,15091.4,42.7646], Tmin=(298.15,'K'), Tmax=(855.403,'K')), NASAPolynomial(coeffs=[2.06523,0.0418297,-2.29607e-05,6.56104e-09,-8.28663e-13,14085.2,15.3023], Tmin=(855.403,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(123.927,'kJ/mol'), Cp0=(0.000345024,'J/(mol*K)'), CpInf=(0.00318849,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.7612737060025 [kcal/mol] +Sf298: 77.26876650680104 [cal/(mol-K)] +N 11.04543389 10.93231143 10.93231143 +N 10.25377598 10.23897912 10.23897912 +C 12.22503881 11.58029507 11.58029507 +C 13.0307063 10.60098637 10.60098637 +C 11.71334892 12.79559534 12.79559534 +H 12.85139877 11.93000762 11.93000762 +H 13.90566824 11.10879665 11.10879665 +H 13.37443313 9.75426486 9.75426486 +H 12.4569908 10.21659274 10.21659274 +H 11.05896067 12.48301863 12.48301863 +H 11.15347915 13.4703589 13.4703589 +H 12.55391469 13.34518117 13.34518117 +H 10.52330589 10.16771864 10.16771864 +""", +) + + +entry( + index = 910, + label = "O=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.552301,0.0197518,-4.75661e-05,5.31179e-08,-2.22456e-11,4333.73,16.9529], Tmin=(298.15,'K'), Tmax=(602.237,'K')), NASAPolynomial(coeffs=[3.50181,0.000162943,1.22053e-06,-8.83983e-10,1.69937e-13,3978.45,4.2187], Tmin=(602.237,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.862,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387758,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.03543228315591 [kcal/mol] +Sf298: 48.28542360880176 [cal/(mol-K)] +O 11.18525913 9.9999346 9.9999346 +O 9.95567042 10.0000654 10.0000654 +""", +) + + +entry( + index = 911, + label = "CC=COCC", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.0875,0.084685,-8.18745e-05,4.71197e-08,-1.17549e-11,-21519.5,48.7384], Tmin=(298.15,'K'), Tmax=(901.069,'K')), NASAPolynomial(coeffs=[1.91812,0.0535863,-3.01053e-05,8.81813e-09,-1.12828e-12,-22782.1,15.6701], Tmin=(901.069,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-181.216,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396451,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.56585143651543 [kcal/mol] +Sf298: 82.96128092828985 [cal/(mol-K)] +O 12.73794324 10.67318566 10.67318566 +C 11.46853732 10.76401673 10.76401673 +C 11.06338173 12.20417182 12.20417182 +C 16.27721317 11.2376923 11.2376923 +C 15.04587568 11.14555576 11.14555576 +C 13.84218849 10.82815821 10.82815821 +H 11.50588828 10.17443769 10.17443769 +H 10.75732593 10.28816786 10.28816786 +H 11.7668763 12.68618317 12.68618317 +H 11.03074209 12.78255782 12.78255782 +H 10.07144644 12.22771708 12.22771708 +H 16.04996435 11.05477087 11.05477087 +H 16.74011021 12.22725313 12.22725313 +H 17.03646976 10.5106666 10.5106666 +H 15.14439581 11.33258417 11.33258417 +H 13.67553276 10.6382254 10.6382254 +""", +) + + +entry( + index = 912, + label = "CN=NOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,D} {6,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.05825,0.0780385,-9.40514e-05,6.31855e-08,-1.74506e-11,-18766.2,43.3391], Tmin=(298.15,'K'), Tmax=(850.433,'K')), NASAPolynomial(coeffs=[4.5453,0.037573,-2.26801e-05,7.23812e-09,-1.00433e-12,-20229.5,3.22555], Tmin=(850.433,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-157.534,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293009,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.22709251540863 [kcal/mol] +Sf298: 79.13304967202987 [cal/(mol-K)] +O 11.84153201 10.28731127 10.28731127 +O 10.83804878 11.96119779 11.96119779 +N 13.59810078 11.23109084 11.23109084 +N 13.20972358 10.60056909 10.60056909 +C 11.10298427 10.5989728 10.5989728 +C 15.03981488 11.51771719 11.51771719 +H 11.65584616 10.17354363 10.17354363 +H 10.15391099 10.09235221 10.09235221 +H 15.50298202 11.11152124 11.11152124 +H 15.50528917 11.0945512 11.0945512 +H 15.16833343 12.6013655 12.6013655 +H 11.65980551 12.37366973 12.37366973 +""", +) + + +entry( + index = 913, + label = "CNN=N", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {8,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.5002,0.052568,-6.33842e-05,4.45119e-08,-1.29734e-11,21437.1,36.1404], Tmin=(298.15,'K'), Tmax=(812.808,'K')), NASAPolynomial(coeffs=[2.93376,0.0258263,-1.40337e-05,4.0345e-09,-5.23521e-13,20553.8,11.051], Tmin=(812.808,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(177.431,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0021546,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 44.809004135121576 [kcal/mol] +Sf298: 69.77978989023374 [cal/(mol-K)] +N 11.80184442 11.84682929 11.84682929 +N 13.06609707 11.56512763 11.56512763 +N 13.36091325 10.33077861 10.33077861 +C 10.79009343 10.84151132 10.84151132 +H 11.07448609 10.26894649 10.26894649 +H 9.84901114 11.35816163 11.35816163 +H 10.68122936 10.13857402 10.13857402 +H 11.54184951 12.793022 12.793022 +H 14.34924319 10.28091998 10.28091998 +""", +) + + +entry( + index = 914, + label = "CCON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38847,0.0669968,-7.88306e-05,5.32313e-08,-1.49472e-11,4159.13,40.289], Tmin=(298.15,'K'), Tmax=(835.529,'K')), NASAPolynomial(coeffs=[3.51227,0.0339622,-1.95283e-05,5.917e-09,-7.9106e-13,3005.91,8.23652], Tmin=(835.529,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(33.371,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267113,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.982696358442176 [kcal/mol] +Sf298: 75.29421644516371 [cal/(mol-K)] +O 12.95411969 12.1930226 12.1930226 +N 14.13422468 12.30080166 12.30080166 +N 14.43806651 11.36722442 11.36722442 +C 12.14544872 11.00220751 11.00220751 +C 11.11533066 11.05482424 11.05482424 +H 12.77258731 10.10145282 10.10145282 +H 11.66085719 10.97428156 10.97428156 +H 10.47624197 11.92998578 11.92998578 +H 10.48726404 10.16092992 10.16092992 +H 11.58195375 11.11156263 11.11156263 +H 13.82687147 10.53452151 10.53452151 +""", +) + + +entry( + index = 915, + label = "ONC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {4,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.426,0.0490905,-8.01125e-05,6.65654e-08,-2.1515e-11,10401.6,29.9073], Tmin=(298.15,'K'), Tmax=(761.093,'K')), NASAPolynomial(coeffs=[5.69576,0.0116591,-6.33619e-06,1.93828e-09,-2.85238e-13,9317.61,-2.5064], Tmin=(761.093,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(86.5451,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137876,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.99358625300541 [kcal/mol] +Sf298: 66.37236881321365 [cal/(mol-K)] +O 10.25483312 10.33197761 10.33197761 +N 11.26586724 11.28462778 11.28462778 +N 13.55092157 10.24195652 10.24195652 +C 12.49194538 10.71447492 10.71447492 +H 11.21845642 12.06637749 12.06637749 +H 9.70715042 10.23188189 10.23188189 +""", +) + + +entry( + index = 916, + label = "[O-]N=[NH+]OC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {1,S} {4,D} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78451,0.0765032,-0.000102394,7.20607e-08,-2.02871e-11,7881.12,41.4453], Tmin=(298.15,'K'), Tmax=(845.965,'K')), NASAPolynomial(coeffs=[6.08541,0.0298337,-1.96408e-05,6.84495e-09,-1.01393e-12,6211.24,-4.52006], Tmin=(845.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(64.2482,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024133,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.639062634690436 [kcal/mol] +Sf298: 76.96798667286336 [cal/(mol-K)] +O 12.34083492 11.87576528 11.87576528 +O 10.53690396 11.89000999 11.89000999 +N 11.23062129 10.99437341 10.99437341 +N 10.24347431 11.19327053 11.19327053 +C 13.43025943 11.43680333 11.43680333 +C 14.55933907 12.13370668 12.13370668 +H 13.25449902 10.51846062 10.51846062 +H 14.66647679 13.04908904 13.04908904 +H 15.39378612 11.78649405 11.78649405 +H 10.85200913 10.80104738 10.80104738 +""", +) + + +entry( + index = 917, + label = "NOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.12997,0.0471163,-7.81818e-05,6.71969e-08,-2.25141e-11,13665.8,29.2327], Tmin=(298.15,'K'), Tmax=(736.612,'K')), NASAPolynomial(coeffs=[5.45091,0.0113857,-5.43257e-06,1.3654e-09,-1.74794e-13,12696.1,-0.505429], Tmin=(736.612,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(113.869,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137901,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.516648637059472 [kcal/mol] +Sf298: 67.39174762206409 [cal/(mol-K)] +O 11.79937072 10.83988731 10.83988731 +N 10.7622502 10.84256692 10.84256692 +N 14.06549959 10.33289337 10.33289337 +C 12.97325944 10.56490319 10.56490319 +H 10.34191003 11.76240878 11.76240878 +H 10.09125932 10.172419 10.172419 +""", +) + + +entry( + index = 918, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5253,0.0993398,-0.00010803,6.82545e-08,-1.81813e-11,-51377.9,50.3101], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[4.03612,0.0552375,-3.17469e-05,9.61139e-09,-1.2755e-12,-53036.2,5.54409], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00422196,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.24847035247791 [kcal/mol] +Sf298: 87.84384404087385 [cal/(mol-K)] +O 10.93917846 9.95022615 9.95022615 +O 13.53904348 10.31742907 10.31742907 +C 11.52503395 11.19883924 11.19883924 +C 13.89340073 11.99464792 11.99464792 +C 10.98138783 12.36034137 12.36034137 +C 15.39512034 11.86110475 11.86110475 +C 13.05065619 11.08053818 11.08053818 +H 11.3245001 11.40386931 11.40386931 +H 13.55791045 13.02743523 13.02743523 +H 13.63614566 11.76774469 11.76774469 +H 15.65275825 12.10029902 12.10029902 +H 15.94617409 12.53279882 12.53279882 +H 15.72627095 10.83915322 10.83915322 +H 9.89890805 12.43956061 12.43956061 +H 11.19302481 12.17845605 12.17845605 +H 11.42153744 13.31629749 13.31629749 +H 9.98134727 10.03199909 10.03199909 +""", +) + + +entry( + index = 919, + label = "C=C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.20632,0.0862666,-8.49108e-05,4.93152e-08,-1.23195e-11,10217.6,49.166], Tmin=(298.15,'K'), Tmax=(904.135,'K')), NASAPolynomial(coeffs=[2.25138,0.0532742,-3.01771e-05,8.95877e-09,-1.16109e-12,8869,13.9381], Tmin=(904.135,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(82.5992,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396388,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 23.526448545024206 [kcal/mol] +Sf298: 83.17058181734227 [cal/(mol-K)] +C 11.91967587 11.99161148 11.99161148 +C 12.40656393 10.85869035 10.85869035 +C 10.39393179 12.11401975 12.11401975 +C 13.91020394 10.70244928 10.70244928 +C 15.68563876 12.27155677 12.27155677 +C 14.79930377 11.48577439 11.48577439 +H 12.36415275 12.93588097 12.93588097 +H 12.28483632 11.81881791 11.81881791 +H 11.98280293 9.90581863 9.90581863 +H 12.01668933 11.00188146 11.00188146 +H 10.06559125 12.93392918 12.93392918 +H 10.00661326 12.30321028 12.30321028 +H 9.92524932 11.19642818 11.19642818 +H 14.26747316 9.85612404 9.85612404 +H 16.07939076 13.13797517 13.13797517 +H 16.06738789 12.08586103 12.08586103 +""", +) + + +entry( + index = 920, + label = "CC(O)=C=C=O", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.98191,0.0711533,-9.71915e-05,7.23424e-08,-2.17001e-11,-30842.4,39.3081], Tmin=(298.15,'K'), Tmax=(800.299,'K')), NASAPolynomial(coeffs=[5.6234,0.0281425,-1.65759e-05,5.18734e-09,-7.21832e-13,-32219.7,-0.290472], Tmin=(800.299,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-257.159,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241262,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.21830921773866 [kcal/mol] +Sf298: 79.09764401607895 [cal/(mol-K)] +O 11.4300371 13.08599792 13.08599792 +O 15.1863076 10.33751026 10.33751026 +C 11.12459794 10.76324574 10.76324574 +C 12.07140197 11.92416059 11.92416059 +C 13.38793012 11.91933158 11.91933158 +C 14.26632004 11.01623639 11.01623639 +H 10.31371648 10.92203068 10.92203068 +H 11.6333391 9.83105628 9.83105628 +H 10.66886467 10.70049062 10.70049062 +H 12.0852351 13.80161687 13.80161687 +""", +) + + +entry( + index = 921, + label = "CNOC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {11,S} +3 O u0 p2 c0 {6,D} +4 N u0 p1 c0 {1,S} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.8606,0.0748647,-9.31209e-05,6.33518e-08,-1.75559e-11,-58021.5,42.4941], Tmin=(298.15,'K'), Tmax=(851.281,'K')), NASAPolynomial(coeffs=[4.83964,0.0339792,-2.10701e-05,6.91979e-09,-9.81226e-13,-59502.6,1.92241], Tmin=(851.281,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-483.825,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0026714,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -112.38176651827324 [kcal/mol] +Sf298: 77.89673472579543 [cal/(mol-K)] +O 13.24852601 11.92826722 11.92826722 +O 15.22721769 11.99391015 11.99391015 +O 14.06914143 10.01884364 10.01884364 +N 12.04399511 11.15703225 11.15703225 +C 10.94978655 11.64576142 11.64576142 +C 14.16380449 11.19178979 11.19178979 +H 10.73449687 12.68276592 12.68276592 +H 10.07895993 11.03633005 11.03633005 +H 11.15240805 11.56365203 11.56365203 +H 12.28435636 10.20788095 10.20788095 +H 15.8830311 11.44212599 11.44212599 +""", +) + + +entry( + index = 922, + label = "[O-]N=[NH+]C(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {6,S} {10,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9234,0.0739433,-0.000104055,7.89236e-08,-2.40013e-11,-20251.5,39.808], Tmin=(298.15,'K'), Tmax=(792.141,'K')), NASAPolynomial(coeffs=[6.24297,0.0276574,-1.64094e-05,5.1618e-09,-7.22371e-13,-21703.8,-2.27864], Tmin=(792.141,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.975,'kJ/mol'), Cp0=(0.00034492,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.98796365629146 [kcal/mol] +Sf298: 81.9063763828619 [cal/(mol-K)] +O 12.40567733 13.30685193 13.30685193 +O 14.99925609 12.16924394 12.16924394 +N 13.06594161 11.12061871 11.12061871 +N 14.48136076 11.11071185 11.11071185 +C 10.69138737 11.69913849 11.69913849 +C 12.11153687 12.16465019 12.16465019 +H 10.49348252 10.69536586 10.69536586 +H 9.99943543 12.40699608 12.40699608 +H 10.52919441 11.69545801 11.69545801 +H 12.74655398 10.18827483 10.18827483 +""", +) + + +entry( + index = 923, + label = "[O-]N=[NH+]OCO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {6,S} {10,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {1,S} {5,D} {9,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61771,0.0757093,-0.000102026,7.26808e-08,-2.07347e-11,-24221.3,41.6302], Tmin=(298.15,'K'), Tmax=(836.294,'K')), NASAPolynomial(coeffs=[6.05209,0.0294553,-1.9058e-05,6.53673e-09,-9.60316e-13,-25838.6,-3.29156], Tmin=(836.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-202.54,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0024131,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.117970388441876 [kcal/mol] +Sf298: 78.79524669777354 [cal/(mol-K)] +O 12.37103905 10.85638491 10.85638491 +O 11.11753241 9.97864863 9.97864863 +O 13.1857412 11.86114498 11.86114498 +N 13.04541843 12.07102961 12.07102961 +N 13.56772026 12.45693277 12.45693277 +C 11.05781315 10.75989778 10.75989778 +H 10.71473128 11.78221677 11.78221677 +H 10.42794956 10.24457309 10.24457309 +H 13.58081189 12.36993227 12.36993227 +H 11.7003896 10.44544373 10.44544373 +""", +) + + +entry( + index = 924, + label = "C=C=CCC=C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.98274,0.083012,-8.87551e-05,5.38062e-08,-1.36475e-11,22412.9,46.8622], Tmin=(298.15,'K'), Tmax=(905.147,'K')), NASAPolynomial(coeffs=[3.38398,0.0460379,-2.74815e-05,8.6762e-09,-1.18259e-12,20898.3,7.3315], Tmin=(905.147,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(184.123,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344695,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 47.55515712900785 [kcal/mol] +Sf298: 78.93082442327126 [cal/(mol-K)] +C 12.95447849 12.19847058 12.19847058 +C 11.97036634 11.06489219 11.06489219 +C 14.22535721 11.77201527 11.77201527 +C 10.76385371 11.02986069 11.02986069 +C 16.62002905 11.92871147 11.92871147 +C 15.42751106 11.84535387 11.84535387 +H 12.48538247 13.01518414 13.01518414 +H 13.22466923 12.58730897 12.58730897 +H 12.3067485 10.22028365 10.22028365 +H 14.09893979 11.38929204 11.38929204 +H 10.10058012 10.18327536 10.18327536 +H 10.39780606 11.85312863 11.85312863 +H 17.05141178 11.10521604 11.10521604 +H 17.22848598 12.82041418 12.82041418 +""", +) + + +entry( + index = 925, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.43115,0.073954,-7.80114e-05,4.72889e-08,-1.20463e-11,-24450.4,44.0629], Tmin=(298.15,'K'), Tmax=(901.655,'K')), NASAPolynomial(coeffs=[2.86378,0.0415918,-2.41736e-05,7.48241e-09,-1.00926e-12,-25766,9.62421], Tmin=(901.655,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.271,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318832,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.880231268850864 [kcal/mol] +Sf298: 75.08865134863386 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 926, + label = "CNCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61677,0.0649552,-6.68731e-05,4.11184e-08,-1.0878e-11,-17822,41.6287], Tmin=(298.15,'K'), Tmax=(863.112,'K')), NASAPolynomial(coeffs=[1.96757,0.0390756,-2.18979e-05,6.38023e-09,-8.16251e-13,-18786,15.5094], Tmin=(863.112,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-149.67,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292992,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.84773436478781 [kcal/mol] +Sf298: 75.02145382089668 [cal/(mol-K)] +O 14.85503702 11.87555937 11.87555937 +N 11.81102892 10.55004628 10.55004628 +C 13.02933269 11.32772539 11.32772539 +C 10.89730286 11.13487341 11.13487341 +C 14.03959786 11.06474683 11.06474683 +H 12.87661657 12.41557856 12.41557856 +H 13.51229531 10.99288445 10.99288445 +H 10.63524101 12.1844243 12.1844243 +H 9.98049222 10.54551983 10.54551983 +H 11.35426164 11.09905999 11.09905999 +H 11.33286111 10.42856206 10.42856206 +H 13.98662604 10.039345 10.039345 +""", +) + + +entry( + index = 927, + label = "O=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.53788,0.0570503,-7.08915e-05,5.03419e-08,-1.48117e-11,-38551.3,36.9897], Tmin=(298.15,'K'), Tmax=(803.052,'K')), NASAPolynomial(coeffs=[3.36065,0.0276702,-1.60141e-05,4.78523e-09,-6.29573e-13,-39498.7,9.82639], Tmin=(803.052,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-321.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215398,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -74.13773861885865 [kcal/mol] +Sf298: 73.1279217334444 [cal/(mol-K)] +O 14.17127312 11.70966972 11.70966972 +O 10.8443483 12.59788994 12.59788994 +C 12.16616325 10.77615022 10.77615022 +C 13.40866812 11.64649912 11.64649912 +C 10.89069516 11.48849105 11.48849105 +H 12.02703501 10.30838171 10.30838171 +H 12.31208107 9.95659145 9.95659145 +H 13.59218891 12.22037002 12.22037002 +H 9.9632074 10.89987182 10.89987182 +""", +) + + +entry( + index = 928, + label = "C=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.0035,0.0746233,-0.000112533,8.67329e-08,-2.61934e-11,-35762.3,37.0535], Tmin=(298.15,'K'), Tmax=(805.253,'K')), NASAPolynomial(coeffs=[7.70363,0.0214338,-1.3448e-05,4.69548e-09,-7.22491e-13,-37486.6,-12.2824], Tmin=(805.253,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-297.964,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.91863853539923 [kcal/mol] +Sf298: 75.30867442494495 [cal/(mol-K)] +O 12.13971673 11.47601267 11.47601267 +O 11.34292488 13.18421011 13.18421011 +O 13.59812456 11.97811435 11.97811435 +C 11.36673615 11.8603436 11.8603436 +C 10.5757069 10.95612464 10.95612464 +H 10.7007525 9.90789299 9.90789299 +H 9.77730292 11.27899632 11.27899632 +H 11.9107446 13.65391031 13.65391031 +H 13.98401368 11.13285236 11.13285236 +""", +) + + +entry( + index = 929, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.69897,0.0565116,-8.35912e-05,6.81945e-08,-2.23158e-11,8839.59,32.228], Tmin=(298.15,'K'), Tmax=(743.616,'K')), NASAPolynomial(coeffs=[5.01695,0.0203862,-1.07208e-05,2.86522e-09,-3.52597e-13,7840.77,1.81692], Tmin=(743.616,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.4819,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189574,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.327361065393696 [kcal/mol] +Sf298: 72.00678081299282 [cal/(mol-K)] +O 15.67979755 10.31610257 10.31610257 +N 12.16272557 10.88813431 10.88813431 +C 10.87540754 10.61762756 10.61762756 +C 13.21009313 10.43797572 10.43797572 +C 14.5411999 10.52903451 10.52903451 +H 10.94448997 10.05254957 10.05254957 +H 10.25955299 10.07928266 10.07928266 +H 10.38376371 11.57892954 11.57892954 +""", +) + + +entry( + index = 930, + label = "C=NCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06164,0.0591182,-6.64312e-05,4.33192e-08,-1.19124e-11,-8758.43,39.0024], Tmin=(298.15,'K'), Tmax=(842.63,'K')), NASAPolynomial(coeffs=[2.56401,0.0324113,-1.8886e-05,5.70019e-09,-7.5049e-13,-9706.44,12.8256], Tmin=(842.63,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-73.9612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241248,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.007441535101703 [kcal/mol] +Sf298: 72.70430994300106 [cal/(mol-K)] +O 14.27051496 12.10943545 12.10943545 +N 11.78066272 11.90528352 11.90528352 +C 12.83116222 10.93399082 10.93399082 +C 14.13950802 11.28680432 11.28680432 +C 10.86621736 11.62986402 11.62986402 +H 13.04821054 10.85260282 10.85260282 +H 12.58066338 9.91423333 9.91423333 +H 15.00135293 10.67819529 10.67819529 +H 10.81160179 10.6839225 10.6839225 +H 10.08331881 12.36206099 12.36206099 +""", +) + + +entry( + index = 931, + label = "CCC=NN", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.98127,0.0716839,-7.62566e-05,4.80457e-08,-1.28622e-11,9945.64,42.905], Tmin=(298.15,'K'), Tmax=(862.302,'K')), NASAPolynomial(coeffs=[2.64695,0.0409337,-2.27595e-05,6.68092e-09,-8.68299e-13,8802.67,11.9104], Tmin=(862.302,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(81.065,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318822,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 22.570953023595184 [kcal/mol] +Sf298: 76.70149310920428 [cal/(mol-K)] +N 15.27819628 12.2041035 12.2041035 +N 13.89435388 12.13668608 12.13668608 +C 11.87073127 10.78848732 10.78848732 +C 11.05239729 12.07062609 12.07062609 +C 13.34974245 10.97917552 10.97917552 +H 11.72639838 10.14560871 10.14560871 +H 11.49371767 10.19635677 10.19635677 +H 9.99513634 11.82950782 11.82950782 +H 11.38000509 12.64763376 12.64763376 +H 11.16159205 12.70964139 12.70964139 +H 13.95120717 10.06588916 10.06588916 +H 15.69726191 11.41860533 11.41860533 +H 15.53367276 13.08069628 13.08069628 +""", +) + + +entry( + index = 932, + label = "COCON=C", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {2,S} {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.13301,0.0762798,-8.34229e-05,5.30146e-08,-1.42455e-11,-18936.4,44.6744], Tmin=(298.15,'K'), Tmax=(858.036,'K')), NASAPolynomial(coeffs=[3.05227,0.0427861,-2.48744e-05,7.5278e-09,-9.93362e-13,-20169.6,11.1092], Tmin=(858.036,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.083,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00318845,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.61543189207886 [kcal/mol] +Sf298: 80.67088744468732 [cal/(mol-K)] +O 11.96196494 11.22260705 11.22260705 +O 13.8118671 10.95523548 10.95523548 +N 14.32767825 10.58867154 10.58867154 +C 12.38060232 10.93898889 10.93898889 +C 10.55032509 11.42194536 11.42194536 +C 15.60488158 10.60251333 10.60251333 +H 12.0439525 9.94566929 9.94566929 +H 12.04354567 11.71033168 11.71033168 +H 10.2344656 12.27142226 12.27142226 +H 10.33292384 11.63114145 11.63114145 +H 10.00046045 10.525697 10.525697 +H 16.19789069 10.86431066 10.86431066 +H 16.08784779 10.33193131 10.33193131 +""", +) + + +entry( + index = 933, + label = "C=COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.15938,0.0750557,-8.53027e-05,5.45434e-08,-1.44987e-11,-32300.1,44.0758], Tmin=(298.15,'K'), Tmax=(872.239,'K')), NASAPolynomial(coeffs=[3.63008,0.0393338,-2.38709e-05,7.58971e-09,-1.04083e-12,-33658.9,7.56094], Tmin=(872.239,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-270.246,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292989,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.322566635152405 [kcal/mol] +Sf298: 78.31772257967724 [cal/(mol-K)] +O 13.18235232 11.0961236 11.0961236 +O 15.24351749 13.03578635 13.03578635 +C 13.39522805 11.78282452 11.78282452 +C 11.95603249 10.52114975 10.52114975 +C 14.80473488 12.34269224 12.34269224 +C 10.91609504 10.50648294 10.50648294 +H 12.67976855 12.60540239 12.60540239 +H 13.28539458 11.10465779 11.10465779 +H 11.92858677 10.04253808 10.04253808 +H 15.40811701 12.06889496 12.06889496 +H 10.91430432 10.97583342 10.97583342 +H 10.01456561 9.99848899 9.99848899 +""", +) + + +entry( + index = 934, + label = "ON=C=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.47772,0.0528313,-8.56539e-05,7.01761e-08,-2.24692e-11,-2188.38,30.88], Tmin=(298.15,'K'), Tmax=(763.423,'K')), NASAPolynomial(coeffs=[6.0129,0.0135858,-8.547e-06,2.84531e-09,-4.21363e-13,-3332.15,-3.2363], Tmin=(763.423,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-18.0863,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137842,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.80976261553435 [kcal/mol] +Sf298: 69.50551830603008 [cal/(mol-K)] +O 9.9943 10.34950101 10.34950101 +O 14.61091652 10.84820001 10.84820001 +N 11.20869218 9.96721744 9.96721744 +C 12.18374263 10.76123056 10.76123056 +C 13.46268256 10.66487455 10.66487455 +H 10.14097988 11.17480888 11.17480888 +""", +) + + +entry( + index = 935, + label = "CCC(=O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,S} {14,S} +3 O u0 p2 c0 {7,D} +4 O u0 p2 c0 {8,D} +5 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {1,S} {3,D} {5,S} +8 C u0 p0 c0 {1,S} {2,S} {4,D} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.03859,0.0972971,-0.000120106,8.10575e-08,-2.23361e-11,-102520,50.2499], Tmin=(298.15,'K'), Tmax=(853.441,'K')), NASAPolynomial(coeffs=[6.10838,0.0450471,-2.82625e-05,9.30693e-09,-1.31593e-12,-104423,-1.76011], Tmin=(853.441,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-854.251,'kJ/mol'), Cp0=(0.000346756,'J/(mol*K)'), CpInf=(0.00344594,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -199.93602121276405 [kcal/mol] +Sf298: 91.16739335713027 [cal/(mol-K)] +O 13.70628627 11.92068566 11.92068566 +O 15.74456398 12.76511038 12.76511038 +O 13.39429988 10.53481501 10.53481501 +O 15.50355184 10.52567213 10.52567213 +C 11.4535486 11.31803021 11.31803021 +C 10.97951457 12.76627309 12.76627309 +C 12.91472849 11.16747417 11.16747417 +C 15.05009848 11.61313352 11.61313352 +H 11.28276295 10.75096547 10.75096547 +H 10.90099227 10.82314303 10.82314303 +H 11.47600645 13.24148344 13.24148344 +H 11.17541784 13.36386256 13.36386256 +H 9.90446757 12.77242549 12.77242549 +H 16.67886091 12.54257919 12.54257919 +""", +) + + +entry( + index = 936, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.924583,0.0293682,-3.18019e-05,2.02081e-08,-5.54614e-12,-12101.5,2.6521], Tmin=(298.15,'K'), Tmax=(805.265,'K')), NASAPolynomial(coeffs=[1.16357,0.0189957,-1.24804e-05,4.21198e-09,-5.8001e-13,-12437.8,-6.96975], Tmin=(805.265,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-100.7,'kJ/mol'), Cp0=(5.10029e-06,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.487828629571165 [kcal/mol] +Sf298: 9.72071998812809 [cal/(mol-K)] +41 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01246942 1.64288821 12.63200661 +Pt 2.84345804 1.64226663 12.62962985 +Pt 5.66366611 1.64338012 12.63568777 +Pt 1.41600823 4.08291902 12.59600077 +Pt 4.25432187 4.08427401 12.63614459 +Pt 7.07302866 4.0845633 12.63789339 +Pt 2.83600576 6.54140168 12.59483245 +Pt 5.66319808 6.524251 12.63254677 +Pt 8.49095316 6.54180044 12.59563064 +Pt 0.00305341 0.0028012 14.95319252 +Pt 2.83721005 0.0013093 14.95342409 +Pt 5.6675742 -0.03402431 14.93405267 +Pt 1.41869188 2.45711824 14.95409189 +Pt 4.21992645 2.4376558 15.08960773 +Pt 7.10816117 2.43935524 15.09598729 +Pt 2.80325045 4.92550428 14.93469589 +Pt 5.66624525 4.93680043 15.09875261 +Pt 8.52913648 4.92556008 14.9370713 +C 5.64326744 3.24844569 17.70948171 +C 5.65948752 3.26795414 16.21147277 +H 4.76243463 3.77913962 18.0862702 +H 5.60884501 2.21493804 18.07012571 +H 6.54232158 3.72915496 18.10926694 +""", +) + + +entry( + index = 937, + label = "O=C(O)OO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {5,D} +5 C u0 p0 c0 {1,S} {2,S} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.38642,0.060044,-9.06714e-05,6.93657e-08,-2.0826e-11,-69953,34.7684], Tmin=(298.15,'K'), Tmax=(806.905,'K')), NASAPolynomial(coeffs=[6.16503,0.0176527,-1.18678e-05,4.2581e-09,-6.5396e-13,-71333.1,-4.6527], Tmin=(806.905,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-582.096,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163729,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -136.46337276560865 [kcal/mol] +Sf298: 70.76581106984948 [cal/(mol-K)] +O 13.03837801 11.4996549 11.4996549 +O 10.92961477 10.96326657 10.96326657 +O 14.38358212 11.17680742 11.17680742 +O 12.40254093 9.71259521 9.71259521 +C 12.13734628 10.62500782 10.62500782 +H 10.29103453 10.33030653 10.33030653 +H 14.19481535 10.3934295 10.3934295 +""", +) + + +entry( + index = 938, + label = "CC=CCC=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.51875,0.0782711,-8.03269e-05,4.83457e-08,-1.24474e-11,-18701,46.2349], Tmin=(298.15,'K'), Tmax=(883.437,'K')), NASAPolynomial(coeffs=[2.41969,0.0468551,-2.69848e-05,8.0918e-09,-1.05606e-12,-19926.9,13.6209], Tmin=(883.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-157.431,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344702,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.1627310059722 [kcal/mol] +Sf298: 80.78239577332003 [cal/(mol-K)] +O 16.19069697 12.66618746 12.66618746 +C 14.46341449 11.03822551 11.03822551 +C 10.81817754 11.83164548 11.83164548 +C 13.15565536 11.01844285 11.01844285 +C 12.11457068 11.8041978 11.8041978 +C 15.55639306 11.68898461 11.68898461 +H 14.79036525 10.01126911 10.01126911 +H 14.37862146 11.58261915 11.58261915 +H 9.97515098 11.59672881 11.59672881 +H 10.62796182 12.8312654 12.8312654 +H 10.81554584 11.1222263 11.1222263 +H 13.09220004 10.33785875 10.33785875 +H 12.19500236 12.4877691 12.4877691 +H 15.74021526 11.21444034 11.21444034 +""", +) + + +entry( + index = 939, + label = "C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.80591,0.0679842,-7.81534e-05,5.03891e-08,-1.34242e-11,-36845.1,41.7973], Tmin=(298.15,'K'), Tmax=(875.006,'K')), NASAPolynomial(coeffs=[3.52569,0.0344682,-2.06973e-05,6.61288e-09,-9.167e-13,-38128.1,7.40561], Tmin=(875.006,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-307.908,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -70.65911088524243 [kcal/mol] +Sf298: 74.166182184308 [cal/(mol-K)] +O 13.21779957 10.89606589 10.89606589 +O 15.52594076 10.82995246 10.82995246 +C 14.43452256 11.36613132 11.36613132 +C 12.05741388 11.28329305 11.28329305 +C 10.8517485 11.02749707 11.02749707 +H 14.42884619 12.46461528 12.46461528 +H 14.49113924 10.99556213 10.99556213 +H 12.18238866 11.80318261 11.80318261 +H 10.73028774 10.51008535 10.51008535 +H 9.96928088 11.33806548 11.33806548 +H 15.5459027 11.19637703 11.19637703 +""", +) + + +entry( + index = 940, + label = "NCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {4,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.81083,0.0718807,-8.35942e-05,5.56466e-08,-1.53562e-11,-42960.7,42.7247], Tmin=(298.15,'K'), Tmax=(850.463,'K')), NASAPolynomial(coeffs=[3.7751,0.0362017,-2.06659e-05,6.31815e-09,-8.55764e-13,-44251.1,7.35566], Tmin=(850.463,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-358.65,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292993,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -82.54783579104954 [kcal/mol] +Sf298: 77.86535955449426 [cal/(mol-K)] +O 12.26463742 12.22846914 12.22846914 +O 10.00867402 12.54957856 12.54957856 +N 14.0114792 11.5671564 11.5671564 +C 13.41402797 11.40508498 11.40508498 +C 11.14269612 11.85830691 11.85830691 +H 13.141423 10.34725571 10.34725571 +H 14.07202277 11.69793358 11.69793358 +H 11.36467253 12.07618281 12.07618281 +H 10.92495094 10.79063984 10.79063984 +H 14.46415213 10.71810159 10.71810159 +H 14.68758094 12.32149794 12.32149794 +H 10.1408344 13.49139031 13.49139031 +""", +) + + +entry( + index = 941, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 942, + label = "O=NNC(=O)C", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {6,S} {10,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,D} {3,S} {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.97992,0.0734855,-0.000102342,7.69385e-08,-2.32274e-11,-20207.3,40.0259], Tmin=(298.15,'K'), Tmax=(796.512,'K')), NASAPolynomial(coeffs=[6.07132,0.0280328,-1.67486e-05,5.30072e-09,-7.4336e-13,-21649.2,-1.58221], Tmin=(796.512,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-168.668,'kJ/mol'), Cp0=(0.000344825,'J/(mol*K)'), CpInf=(0.00241331,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.950910022320954 [kcal/mol] +Sf298: 81.5477097787166 [cal/(mol-K)] +O 12.46765205 9.77684759 9.77684759 +O 15.03119097 10.92640358 10.92640358 +N 13.06535284 11.89790933 11.89790933 +N 14.48610519 11.93570714 11.93570714 +C 10.68863236 11.29075935 11.29075935 +C 12.13647393 10.87585088 10.87585088 +H 10.50721623 12.33872619 12.33872619 +H 10.05417835 10.65407086 10.65407086 +H 10.42709043 11.13288998 11.13288998 +H 12.719137 12.79195827 12.79195827 +""", +) + + +entry( + index = 943, + label = "OCCOO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {10,S} +3 O u0 p2 c0 {1,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50381,0.0726921,-9.27593e-05,6.55946e-08,-1.88592e-11,-41624.5,41.2074], Tmin=(298.15,'K'), Tmax=(827.921,'K')), NASAPolynomial(coeffs=[4.97676,0.031721,-1.85324e-05,5.82735e-09,-8.12605e-13,-43028.8,1.89465], Tmin=(827.921,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-347.229,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267147,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.76392258307061 [kcal/mol] +Sf298: 78.15850224596453 [cal/(mol-K)] +O 12.71755961 11.36814611 11.36814611 +O 9.89903563 12.0150749 12.0150749 +O 14.13325803 11.598846 11.598846 +C 12.02330491 10.99384605 10.99384605 +C 10.56622438 10.7930257 10.7930257 +H 12.4438088 10.06234731 10.06234731 +H 12.10760019 11.78929013 11.78929013 +H 10.49901949 10.06796292 10.06796292 +H 10.03340197 10.38662022 10.38662022 +H 10.31278497 12.37166286 12.37166286 +H 14.18563036 12.56195861 12.56195861 +""", +) + + +entry( + index = 944, + label = "CONO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 N u0 p1 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62065,0.0568299,-7.28311e-05,5.25418e-08,-1.5451e-11,-13706.1,36.1523], Tmin=(298.15,'K'), Tmax=(812.512,'K')), NASAPolynomial(coeffs=[3.86853,0.0248843,-1.38565e-05,4.15405e-09,-5.62902e-13,-14760.6,6.19292], Tmin=(812.512,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-114.749,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215419,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.859538767351573 [kcal/mol] +Sf298: 70.26098682421951 [cal/(mol-K)] +O 11.90974251 11.24365262 11.24365262 +O 10.37924 10.69043353 10.69043353 +N 10.96127038 11.7882747 11.7882747 +C 13.20510759 11.18076386 11.18076386 +H 13.87588128 10.8020203 10.8020203 +H 13.51952142 12.17451966 12.17451966 +H 13.19139785 10.49469434 10.49469434 +H 10.22409076 12.0706793 12.0706793 +H 10.06246167 10.04678632 10.04678632 +""", +) + + +entry( + index = 945, + label = "NN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54477,0.0657737,-9.52992e-05,7.39279e-08,-2.27885e-11,40641.3,34.6944], Tmin=(298.15,'K'), Tmax=(787.679,'K')), NASAPolynomial(coeffs=[6.02032,0.0222796,-1.24742e-05,3.82937e-09,-5.40701e-13,39291.9,-4.58322], Tmin=(787.679,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(337.438,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215456,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 83.65703485145092 [kcal/mol] +Sf298: 71.88312616297682 [cal/(mol-K)] +N 10.34957582 10.54876516 10.54876516 +N 11.44280946 9.70092916 9.70092916 +C 15.08301312 10.90627246 10.90627246 +C 13.82414544 10.51014949 10.51014949 +C 12.60203016 10.18115113 10.18115113 +H 15.34485361 11.95650755 11.95650755 +H 15.90387962 10.1965612 10.1965612 +H 10.48913596 11.46020761 11.46020761 +H 9.5293911 10.07285223 10.07285223 +""", +) + + +entry( + index = 946, + label = "CC(=C)C=N", + molecule = """ +1 N u0 p1 c0 {4,D} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.21112,0.0663929,-6.59837e-05,3.755e-08,-9.05652e-12,7696.84,43.1026], Tmin=(298.15,'K'), Tmax=(936.443,'K')), NASAPolynomial(coeffs=[2.01057,0.0398174,-2.34155e-05,7.24547e-09,-9.66288e-13,6531.57,13.495], Tmin=(936.443,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(61.9901,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 17.641668459559074 [kcal/mol] +Sf298: 72.09612497681695 [cal/(mol-K)] +N 13.89381893 10.40117971 10.40117971 +C 11.04285612 10.68125582 10.68125582 +C 11.97333427 11.8550831 11.8550831 +C 13.41642436 11.59283736 11.59283736 +C 11.55385449 13.1325413 13.1325413 +H 10.00338802 11.00721252 11.00721252 +H 11.26919943 10.11483936 10.11483936 +H 11.17986239 9.98974544 9.98974544 +H 14.04716274 12.48894137 12.48894137 +H 12.25688533 13.95340209 13.95340209 +H 10.5062015 13.3919896 13.3919896 +H 14.91171283 10.42278436 10.42278436 +""", +) + + +entry( + index = 947, + label = "C=COOC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.76255,0.0688657,-8.02602e-05,5.24603e-08,-1.41561e-11,-11303.3,41.0907], Tmin=(298.15,'K'), Tmax=(865.949,'K')), NASAPolynomial(coeffs=[3.68484,0.0344643,-2.06694e-05,6.58282e-09,-9.11151e-13,-12593.1,6.23333], Tmin=(865.949,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-95.4751,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267166,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.828221981935968 [kcal/mol] +Sf298: 73.62245040190984 [cal/(mol-K)] +O 13.67599535 10.30937604 10.30937604 +O 12.83894358 10.17351202 10.17351202 +C 14.72151248 11.21384657 11.21384657 +C 11.55468131 10.58144889 10.58144889 +C 11.02637122 11.06941569 11.06941569 +H 14.32910868 12.20988931 12.20988931 +H 15.30347395 10.83339722 10.83339722 +H 15.34787416 11.25129511 11.25129511 +H 10.99383324 10.43279188 10.43279188 +H 9.98052834 11.3379968 11.3379968 +H 11.59797022 11.19563803 11.19563803 +""", +) + + +entry( + index = 948, + label = "CC(C)=C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32233,0.074527,-9.24364e-05,6.63632e-08,-1.9732e-11,-6732.23,40.7816], Tmin=(298.15,'K'), Tmax=(798.437,'K')), NASAPolynomial(coeffs=[4.40014,0.0358403,-1.97595e-05,5.68261e-09,-7.32847e-13,-7965.46,5.26314], Tmin=(798.437,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-56.9251,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00293021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.148623098770294 [kcal/mol] +Sf298: 80.49199647398837 [cal/(mol-K)] +O 15.53701406 12.44940233 12.44940233 +C 11.29036988 13.10512679 13.10512679 +C 10.95062645 10.61335169 10.61335169 +C 11.91753663 11.75756971 11.75756971 +C 13.24116125 11.55717157 11.55717157 +C 14.39750308 12.13624014 12.13624014 +H 10.65214355 13.38337387 13.38337387 +H 12.03861405 13.8794793 13.8794793 +H 10.63528665 13.05694039 13.05694039 +H 10.41463504 10.47359002 10.47359002 +H 10.18688178 10.83294631 10.83294631 +H 11.45609402 9.6851923 9.6851923 +""", +) + + +entry( + index = 949, + label = "CCN=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.24348,0.0545007,-5.07935e-05,2.88231e-08,-7.20724e-12,4380.51,39.2732], Tmin=(298.15,'K'), Tmax=(892.275,'K')), NASAPolynomial(coeffs=[0.885794,0.0359892,-1.96737e-05,5.57144e-09,-6.92456e-13,3643.63,19.8225], Tmin=(892.275,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(34.9714,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267127,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.808959826570545 [kcal/mol] +Sf298: 69.59330560579419 [cal/(mol-K)] +N 13.18656984 11.76939765 11.76939765 +C 11.98112499 11.68500182 11.68500182 +C 10.80243448 11.16192199 11.16192199 +C 14.21152548 11.11854931 11.11854931 +H 11.75819061 12.70134435 12.70134435 +H 12.13320396 11.05682137 11.05682137 +H 10.99316983 10.14020339 10.14020339 +H 9.89243483 11.15788921 11.15788921 +H 10.63723344 11.78560365 11.78560365 +H 15.11709421 11.16609067 11.16609067 +H 14.24631379 10.49839196 10.49839196 +""", +) + + +entry( + index = 950, + label = "[O-]N=[NH+]OCOC", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p3 c-1 {5,S} +4 N u0 p0 c+1 {2,S} {5,D} {13,S} +5 N u0 p1 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.27765,0.0888032,-0.000111782,7.78664e-08,-2.21807e-11,-19975.9,45.8996], Tmin=(298.15,'K'), Tmax=(830.035,'K')), NASAPolynomial(coeffs=[5.73445,0.0405537,-2.45871e-05,7.83251e-09,-1.08684e-12,-21638,-0.537778], Tmin=(830.035,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.49,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.0031886,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.068973472667345 [kcal/mol] +Sf298: 86.78645221307235 [cal/(mol-K)] +O 11.76955335 10.98866702 10.98866702 +O 14.02068123 11.64435028 11.64435028 +O 15.56913514 12.06014944 12.06014944 +N 15.08975392 10.82172087 10.82172087 +N 15.94729051 11.17177793 11.17177793 +C 12.83784056 11.50546672 11.50546672 +C 10.83517732 11.94376262 11.94376262 +H 12.64772833 12.51060887 12.51060887 +H 13.11458237 10.81345076 10.81345076 +H 10.02927779 12.10822149 12.10822149 +H 11.31921674 12.89413785 12.89413785 +H 10.4202199 11.50826343 11.50826343 +H 15.53728116 10.30182772 10.30182772 +""", +) + + +entry( + index = 951, + label = "CN=N[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.04658,0.022976,-1.59392e-05,5.61322e-09,-7.70591e-13,3529.6,2.87808], Tmin=(298.15,'K'), Tmax=(1045.19,'K')), NASAPolynomial(coeffs=[2.10124,0.0196112,-1.20739e-05,3.76245e-09,-4.74928e-13,3272.46,-2.43212], Tmin=(1045.19,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(29.654,'kJ/mol'), Cp0=(8.31448,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.402981455787836 [kcal/mol] +Sf298: 29.863067131957745 [cal/(mol-K)] +42 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.02867605 1.62539121 12.69269498 +Pt 2.81460101 1.60355088 12.5709453 +Pt 5.68876947 1.62626795 12.60966887 +Pt 1.44191616 4.06389911 12.58116744 +Pt 4.27633565 4.07448985 12.61097815 +Pt 7.09786448 4.07107248 12.61312265 +Pt 2.84888225 6.5208786 12.60266526 +Pt 5.66895783 6.48343326 12.67811403 +Pt 8.50858999 6.53854242 12.57930091 +Pt 0.05988483 -0.02767525 14.97923217 +Pt 2.90079364 -0.01141272 14.95614642 +Pt 5.7274343 -0.01995329 14.93683111 +Pt 1.48978712 2.43133278 14.9584184 +Pt 4.22651351 2.38740735 14.8622381 +Pt 7.19065434 2.4190454 15.08900779 +Pt 2.89028606 4.88495586 14.94145816 +Pt 5.72858956 4.92490297 15.07849159 +Pt 8.62207264 4.93100971 14.87098132 +N 6.32674741 3.5305023 17.7169294 +N 6.34737286 3.59582757 16.50297319 +C 5.66074999 4.59012605 18.50180148 +H 4.58363771 4.3954231 18.48047554 +H 6.0259855 4.524454 19.52345343 +H 5.86250459 5.57091808 18.0630565 + + The two lowest frequencies, 0.0 and 0.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 952, + label = "C=C=C=CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u0 p0 c0 {6,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.19458,0.0701153,-9.18892e-05,6.58778e-08,-1.9163e-11,9002.2,38.3668], Tmin=(298.15,'K'), Tmax=(818.288,'K')), NASAPolynomial(coeffs=[5.0341,0.0298935,-1.81629e-05,5.81554e-09,-8.1396e-13,7655.44,0.317893], Tmin=(818.288,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.9096,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.813557984370668 [kcal/mol] +Sf298: 74.56913325873217 [cal/(mol-K)] +O 9.6715729 10.98546774 10.98546774 +C 11.88177499 11.84247775 11.84247775 +C 10.87604476 10.77516562 10.77516562 +C 15.71757144 11.05200368 11.05200368 +C 13.19016001 11.59344219 11.59344219 +C 14.42464717 11.32267072 11.32267072 +H 11.50381289 12.85764981 12.85764981 +H 11.28518289 9.7496531 9.7496531 +H 16.45668013 11.84150775 11.84150775 +H 16.08326443 10.03535396 10.03535396 +""", +) + + +entry( + index = 953, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.26065,0.0297696,-2.96413e-05,1.6802e-08,-4.10124e-12,-45645.1,7.18367], Tmin=(298.15,'K'), Tmax=(876.559,'K')), NASAPolynomial(coeffs=[2.29508,0.0204859,-1.37547e-05,4.71946e-09,-6.55215e-13,-46001.7,-2.36326], Tmin=(876.559,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-379.499,'kJ/mol'), Cp0=(8.3164,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -88.3826850530545 [kcal/mol] +Sf298: 32.518591413646426 [cal/(mol-K)] +42 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.07029706 1.67668413 12.58108211 +Pt 2.75523637 1.6775648 12.58215986 +Pt 5.5823286 1.67834192 12.58884365 +Pt 1.34423861 4.12346211 12.58260988 +Pt 4.1873072 4.14748078 12.6640691 +Pt 6.99190947 4.13374609 12.61316577 +Pt 2.75009505 6.58189755 12.59819038 +Pt 5.57928009 6.55816063 12.65751217 +Pt 8.41495607 6.58270043 12.58675075 +Pt -0.20356893 0.1286807 14.92671726 +Pt 2.65966958 0.12553294 14.92045319 +Pt 5.47432612 0.10335791 14.93121301 +Pt 1.22769597 2.55370908 14.93848732 +Pt 4.04775316 2.53238868 14.92830109 +Pt 6.90256772 2.53733899 14.89982639 +Pt 2.61373719 5.00499119 14.93627371 +Pt 5.436615 5.02357649 15.07056324 +Pt 8.32881538 5.00479768 14.8970611 +O 5.31197124 5.38369439 19.24959286 +O 5.72462931 4.92668944 17.05010671 +C 4.80303581 5.53420208 17.94593624 +H 3.80902 5.06806918 17.83929145 +H 4.72713948 6.61565118 17.77366424 +H 5.30159318 4.44304433 19.47859715 + + The two lowest frequencies, 0.0 and 25.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 954, + label = "CC(=O)NN", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p1 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11012,0.0701325,-9.11811e-05,6.69976e-08,-2.00404e-11,-16421.5,39.4356], Tmin=(298.15,'K'), Tmax=(801.709,'K')), NASAPolynomial(coeffs=[4.9094,0.0301241,-1.63319e-05,4.76189e-09,-6.34997e-13,-17707.5,2.51771], Tmin=(801.709,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-137.403,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00267101,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.64108762112782 [kcal/mol] +Sf298: 77.73818400753852 [cal/(mol-K)] +O 12.16831875 9.92801788 9.92801788 +N 13.16630095 11.65444312 11.65444312 +N 14.4846575 11.29007294 11.29007294 +C 10.74321507 11.56519706 11.56519706 +C 12.08056689 10.94270153 10.94270153 +H 10.35612866 12.1154644 12.1154644 +H 10.8050741 12.24944925 12.24944925 +H 10.04178623 10.76497136 10.76497136 +H 13.00146262 12.52428159 12.52428159 +H 15.03588531 11.20319563 11.20319563 +H 14.90358462 11.99788042 11.99788042 +""", +) + + +entry( + index = 955, + label = "CCCNO", + molecule = """ +1 O u0 p2 c0 {2,S} {14,S} +2 N u0 p1 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.50227,0.0742228,-7.29124e-05,4.2346e-08,-1.05717e-11,-10381.8,45.6751], Tmin=(298.15,'K'), Tmax=(905.883,'K')), NASAPolynomial(coeffs=[1.95444,0.0457147,-2.57108e-05,7.61141e-09,-9.86527e-13,-11551.7,15.163], Tmin=(905.883,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-88.3658,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344703,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.869864414354574 [kcal/mol] +Sf298: 78.015555308165 [cal/(mol-K)] +O 15.23908837 10.70059581 10.70059581 +N 13.95209176 11.31675438 11.31675438 +C 11.7789327 11.98464517 11.98464517 +C 13.13042659 11.31127689 11.31127689 +C 10.88154407 11.21372533 11.21372533 +H 11.95090337 13.0027447 13.0027447 +H 11.26997344 12.09755417 12.09755417 +H 13.63885496 11.81787953 11.81787953 +H 12.98655843 10.26527496 10.26527496 +H 11.35623976 11.10596166 11.10596166 +H 9.92805858 11.72837563 11.72837563 +H 10.66911064 10.21100175 10.21100175 +H 14.16318718 12.28402958 12.28402958 +H 15.6058487 11.13210131 11.13210131 +""", +) + + +entry( + index = 956, + label = "NN=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.3846,0.0546952,-7.52586e-05,5.61759e-08,-1.67832e-11,-8157.02,34.1525], Tmin=(298.15,'K'), Tmax=(807.411,'K')), NASAPolynomial(coeffs=[4.52942,0.0204433,-1.16275e-05,3.63809e-09,-5.163e-13,-9273.54,2.27519], Tmin=(807.411,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-68.4502,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189586,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.910563045124258 [kcal/mol] +Sf298: 67.53951780997149 [cal/(mol-K)] +O 10.02366548 10.83789994 10.83789994 +N 13.49432366 11.25488571 11.25488571 +N 12.31433144 10.72525625 10.72525625 +C 11.20401252 11.22462452 11.22462452 +H 11.05442287 11.9937545 11.9937545 +H 13.36831707 11.55840989 11.55840989 +H 14.18817883 10.51726534 10.51726534 +H 10.23710611 10.1822727 10.1822727 +""", +) + + +entry( + index = 957, + label = "CN=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28269,0.0372943,-5.2182e-05,4.16146e-08,-1.34549e-11,3480.33,29.408], Tmin=(298.15,'K'), Tmax=(750.292,'K')), NASAPolynomial(coeffs=[2.91149,0.0149361,-7.48725e-06,1.90509e-09,-2.24746e-13,2850.9,10.3781], Tmin=(750.292,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.7889,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137888,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.682976347794385 [kcal/mol] +Sf298: 62.07572635086467 [cal/(mol-K)] +O 12.94142307 10.70435935 10.70435935 +N 12.02757406 10.68710947 10.68710947 +C 10.67732241 10.86606828 10.86606828 +H 10.09661083 9.98303665 9.98303665 +H 10.22218367 11.72310751 11.72310751 +H 10.72581289 10.99950344 10.99950344 +""", +) + + +entry( + index = 958, + label = "ON=CO", + molecule = """ +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.08457,0.0537256,-8.00819e-05,6.21605e-08,-1.90106e-11,-26720.9,32.7984], Tmin=(298.15,'K'), Tmax=(795.004,'K')), NASAPolynomial(coeffs=[5.3179,0.0164806,-9.8085e-06,3.23126e-09,-4.79409e-13,-27897.9,-1.21608], Tmin=(795.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-222.553,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163698,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.77182720347199 [kcal/mol] +Sf298: 67.34176000685257 [cal/(mol-K)] +O 9.95052915 11.30243641 11.30243641 +O 13.04172754 10.44681988 10.44681988 +N 12.15758286 11.17152393 11.17152393 +C 10.95784424 10.75593953 10.75593953 +H 10.63320954 9.96750922 9.96750922 +H 10.33474861 11.99152049 11.99152049 +H 13.89143976 10.85998498 10.85998498 +""", +) + + +entry( + index = 959, + label = "CCC(=O)NC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {5,S} {6,S} {15,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55814,0.0818993,-8.50385e-05,5.27533e-08,-1.40314e-11,-33631.1,46.4112], Tmin=(298.15,'K'), Tmax=(862.081,'K')), NASAPolynomial(coeffs=[2.63693,0.0485143,-2.69488e-05,7.83084e-09,-1.00397e-12,-34871.7,12.767], Tmin=(862.081,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-281.499,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370535,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.60191080508066 [kcal/mol] +Sf298: 82.49060203289532 [cal/(mol-K)] +O 13.58392194 13.13133483 13.13133483 +N 14.56774182 11.12401966 11.12401966 +C 12.1324046 11.23331536 11.23331536 +C 10.93000868 12.14332427 12.14332427 +C 15.94549061 11.56353304 11.56353304 +C 13.47943272 11.93961571 11.93961571 +H 12.10641533 10.82742049 10.82742049 +H 12.09806309 10.36647465 10.36647465 +H 10.9699293 13.01772102 13.01772102 +H 10.91018574 12.49965813 12.49965813 +H 10.002277 11.60298592 11.60298592 +H 16.33965356 11.28031584 11.28031584 +H 15.97342942 12.64752135 12.64752135 +H 16.57789448 11.12360584 11.12360584 +H 14.40235371 10.14640117 10.14640117 +""", +) + + +entry( + index = 960, + label = "C=COC(C)C", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.40437,0.0876824,-8.69214e-05,5.01989e-08,-1.23779e-11,-22691.4,49.1473], Tmin=(298.15,'K'), Tmax=(917.082,'K')), NASAPolynomial(coeffs=[2.4957,0.05323,-3.05787e-05,9.24694e-09,-1.21585e-12,-24140.7,11.7167], Tmin=(917.082,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.166,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396411,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.89483147891658 [kcal/mol] +Sf298: 81.56764669562949 [cal/(mol-K)] +O 12.74290381 11.46866531 11.46866531 +C 12.038344 11.9996394 11.9996394 +C 10.85870071 11.06561994 11.06561994 +C 11.61953245 13.4435533 13.4435533 +C 14.06881779 11.74639695 11.74639695 +C 14.88820341 12.44490963 12.44490963 +H 12.71365819 11.94699788 11.94699788 +H 11.21060324 10.04754401 10.04754401 +H 10.19238623 11.05694939 11.05694939 +H 10.29118193 11.39209279 11.39209279 +H 12.48234521 14.0781313 14.0781313 +H 11.09471807 13.84672236 13.84672236 +H 10.94907669 13.48547521 13.48547521 +H 14.43163218 11.28477733 11.28477733 +H 15.92686736 12.52745314 12.52745314 +H 14.58516429 12.9439571 12.9439571 +""", +) + + +entry( + index = 961, + label = "CCONC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.34722,0.072957,-7.08917e-05,4.12515e-08,-1.04035e-11,-9177.09,44.7535], Tmin=(298.15,'K'), Tmax=(894.854,'K')), NASAPolynomial(coeffs=[1.71595,0.045851,-2.5449e-05,7.39213e-09,-9.42723e-13,-10262.1,16.1766], Tmin=(894.854,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-78.2432,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344733,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.464506015004838 [kcal/mol] +Sf298: 77.34966675212081 [cal/(mol-K)] +O 12.76904897 10.90265184 10.90265184 +N 11.89377633 12.02831779 12.02831779 +C 13.97884641 10.99150726 10.99150726 +C 14.92830235 12.07722613 12.07722613 +C 10.65261853 11.44881532 11.44881532 +H 13.72189343 11.14184696 11.14184696 +H 14.42741644 10.00027871 10.00027871 +H 15.84914579 12.06549128 12.06549128 +H 14.47166995 13.06288213 13.06288213 +H 15.1894193 11.91435827 11.91435827 +H 10.21711822 10.68596927 10.68596927 +H 9.93868602 12.2664427 12.2664427 +H 10.85388502 11.00211897 11.00211897 +H 11.69181973 12.42988982 12.42988982 +""", +) + + +entry( + index = 962, + label = "OCNN=O", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {8,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99642,0.0633953,-8.37556e-05,5.97676e-08,-1.71941e-11,-19904.6,38.2742], Tmin=(298.15,'K'), Tmax=(829.046,'K')), NASAPolynomial(coeffs=[4.76821,0.025929,-1.59617e-05,5.24727e-09,-7.51927e-13,-21191.9,2.27075], Tmin=(829.046,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-166.436,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215454,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.98535748908721 [kcal/mol] +Sf298: 73.2673478454212 [cal/(mol-K)] +O 9.90005078 12.14079177 12.14079177 +O 14.04146886 11.72650548 11.72650548 +N 11.99397354 11.09515287 11.09515287 +N 12.88135794 11.76904179 11.76904179 +C 10.58110314 11.20847047 11.20847047 +H 10.51240145 11.4686902 11.4686902 +H 10.10132589 10.24885893 10.24885893 +H 12.33184027 10.69675078 10.69675078 +H 10.18924828 13.03272452 13.03272452 +""", +) + + +entry( + index = 963, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.41449,0.0461367,-4.95363e-05,3.25516e-08,-9.14159e-12,-27704,34.5382], Tmin=(298.15,'K'), Tmax=(830.237,'K')), NASAPolynomial(coeffs=[1.7106,0.0262624,-1.36294e-05,3.71898e-09,-4.59575e-13,-28388.9,15.4045], Tmin=(830.237,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215438,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.16175355043141 [kcal/mol] +Sf298: 64.78488163704232 [cal/(mol-K)] +O 10.12343853 11.87737028 11.87737028 +C 11.07930217 10.82484075 10.82484075 +C 12.5118018 11.33542329 11.33542329 +H 10.81866603 10.26514221 10.26514221 +H 10.95701586 10.15153158 10.15153158 +H 12.77700636 11.88058435 11.88058435 +H 12.64098314 12.00597253 12.00597253 +H 13.20852273 10.50154451 10.50154451 +H 10.15681819 12.48446143 12.48446143 +""", +) + + +entry( + index = 964, + label = "C=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.62438,0.0711461,-8.75568e-05,6.0022e-08,-1.68294e-11,-11862.2,41.244], Tmin=(298.15,'K'), Tmax=(843.043,'K')), NASAPolynomial(coeffs=[4.44342,0.0328673,-1.94499e-05,6.16496e-09,-8.58666e-13,-13222.5,3.6988], Tmin=(843.043,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-99.9262,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267084,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.756703421476075 [kcal/mol] +Sf298: 76.31995428141808 [cal/(mol-K)] +O 14.21499116 11.59853713 11.59853713 +O 15.54988137 12.00927481 12.00927481 +C 13.34546974 11.51980721 11.51980721 +C 12.03861508 10.97819105 10.97819105 +C 10.87745518 11.62442607 11.62442607 +H 13.793971 10.83979556 10.83979556 +H 13.23194179 12.51079728 12.51079728 +H 12.07407819 9.98945988 9.98945988 +H 10.81496112 12.61306495 12.61306495 +H 9.94886111 11.17557401 11.17557401 +H 16.06984592 11.23172207 11.23172207 +""", +) + + +entry( + index = 965, + label = "O=C=COCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25601,0.073816,-0.000101002,7.40491e-08,-2.17806e-11,-48374.2,40.0552], Tmin=(298.15,'K'), Tmax=(814.81,'K')), NASAPolynomial(coeffs=[5.98223,0.0284662,-1.75199e-05,5.74788e-09,-8.25223e-13,-49879.8,-2.6223], Tmin=(814.81,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-403.091,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00241325,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.04525410877784 [kcal/mol] +Sf298: 78.74938456197516 [cal/(mol-K)] +O 12.14578467 10.63253462 10.63253462 +O 11.44822456 10.28078709 10.28078709 +O 15.05646389 11.02434086 11.02434086 +C 11.09103154 10.76988276 10.76988276 +C 13.21213328 11.52394712 11.52394712 +C 14.1810969 11.25808892 11.25808892 +H 10.84131856 11.82261249 11.82261249 +H 10.25835068 10.21303489 10.21303489 +H 13.2499961 12.42294489 12.42294489 +H 11.51949775 9.31689787 9.31689787 +""", +) + + +entry( + index = 966, + label = "N=CC=N", + molecule = """ +1 N u0 p1 c0 {3,D} {7,S} +2 N u0 p1 c0 {4,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.56941,0.0470908,-5.34272e-05,3.45241e-08,-9.29753e-12,15637.9,35.8198], Tmin=(298.15,'K'), Tmax=(863.362,'K')), NASAPolynomial(coeffs=[2.25386,0.0247443,-1.46027e-05,4.54484e-09,-6.16565e-13,14805.1,13.2589], Tmin=(863.362,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(128.999,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0018957,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.89936722656141 [kcal/mol] +Sf298: 65.83340894105865 [cal/(mol-K)] +N 10.11728435 11.27262656 11.27262656 +N 13.68110043 11.42765396 11.42765396 +C 11.33661221 11.65197597 11.65197597 +C 12.50365196 10.96385922 10.96385922 +H 11.5617484 12.55875136 12.55875136 +H 12.2758203 10.05825089 10.05825089 +H 10.04164154 10.40947512 10.40947512 +H 14.38351038 10.84570572 10.84570572 +""", +) + + +entry( + index = 967, + label = "CCCC=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.3368,0.0789636,-8.41085e-05,5.28828e-08,-1.41577e-11,-19125.1,45.6081], Tmin=(298.15,'K'), Tmax=(859.477,'K')), NASAPolynomial(coeffs=[2.84793,0.0455244,-2.57461e-05,7.61102e-09,-9.88696e-13,-20360.1,12.0343], Tmin=(859.477,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-160.766,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00344746,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.88677065620163 [kcal/mol] +Sf298: 81.74593582513825 [cal/(mol-K)] +O 15.39790805 9.99877271 9.99877271 +C 11.91182985 10.98331759 10.98331759 +C 12.67894011 12.26039345 12.26039345 +C 10.40006395 11.13343221 11.13343221 +C 14.18924029 12.13129797 12.13129797 +C 14.82701037 11.00583717 11.00583717 +H 12.26775082 10.15464012 10.15464012 +H 12.13473477 10.71082535 10.71082535 +H 12.36157541 13.07211022 13.07211022 +H 12.40273384 12.57158086 12.57158086 +H 10.00654697 11.94481703 11.94481703 +H 10.14380052 11.35225567 11.35225567 +H 9.87995765 10.21692918 10.21692918 +H 14.81614404 13.00119643 13.00119643 +""", +) + + +entry( + index = 968, + label = "COC", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.92761,0.0414968,-4.2293e-05,2.92677e-08,-9.08105e-12,-22510.8,32.9565], Tmin=(298.15,'K'), Tmax=(751.435,'K')), NASAPolynomial(coeffs=[0.880867,0.026545,-1.24427e-05,2.78141e-09,-2.68034e-13,-22932.9,20.2102], Tmin=(751.435,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-187.791,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215446,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.848880746779415 [kcal/mol] +Sf298: 64.98798312115377 [cal/(mol-K)] +O 11.88986592 10.88683665 10.88683665 +C 11.01842801 11.3058577 11.3058577 +C 13.23648866 10.7671873 10.7671873 +H 11.00600553 10.5826525 10.5826525 +H 10.01891223 11.37804617 11.37804617 +H 11.31331311 12.28713172 12.28713172 +H 13.62185969 11.72555021 11.72555021 +H 13.82734264 10.45803068 10.45803068 +H 13.33548016 10.01473626 10.01473626 +""", +) + + +entry( + index = 969, + label = "OCOCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 O u0 p2 c0 {5,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.79718,0.0688384,-8.06308e-05,5.27388e-08,-1.41944e-11,-68742.1,42.3803], Tmin=(298.15,'K'), Tmax=(869.69,'K')), NASAPolynomial(coeffs=[3.80004,0.0338943,-2.03573e-05,6.53312e-09,-9.11408e-13,-70063.5,6.78925], Tmin=(869.69,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-573.08,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00267111,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -133.9995065772776 [kcal/mol] +Sf298: 75.74898145507424 [cal/(mol-K)] +O 11.81803761 11.28764664 11.28764664 +O 13.81769197 10.88076674 10.88076674 +O 10.18876325 12.00575227 12.00575227 +C 13.00082543 11.84768735 11.84768735 +C 10.83191822 10.89800695 10.89800695 +H 13.51512736 12.32161213 12.32161213 +H 12.75674719 12.58022521 12.58022521 +H 10.12977098 10.27904107 10.27904107 +H 11.28066077 10.33454172 10.33454172 +H 14.14827788 10.2726298 10.2726298 +H 9.70535082 12.48667609 12.48667609 +""", +) + + +entry( + index = 970, + label = "NNCN", + molecule = """ +1 N u0 p1 c0 {3,S} {4,S} {7,S} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.53187,0.0620179,-6.89746e-05,4.42668e-08,-1.18163e-11,13350.9,39.913], Tmin=(298.15,'K'), Tmax=(875.212,'K')), NASAPolynomial(coeffs=[2.95811,0.0323545,-1.81318e-05,5.53608e-09,-7.52279e-13,12215,9.46811], Tmin=(875.212,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(109.526,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267162,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 28.865056140063917 [kcal/mol] +Sf298: 70.69992376303996 [cal/(mol-K)] +N 11.91304296 10.73437975 10.73437975 +N 13.83853064 11.96392004 11.96392004 +N 11.00369105 11.36101561 11.36101561 +C 13.11237333 11.51007375 11.51007375 +H 13.7239154 10.88883583 10.88883583 +H 12.80799381 12.40442612 12.40442612 +H 12.1681569 9.83916583 9.83916583 +H 14.49549196 11.26049339 11.26049339 +H 14.36845306 12.80861854 12.80861854 +H 10.3893214 11.95564603 11.95564603 +H 11.5333682 11.96081188 11.96081188 +""", +) + + +entry( + index = 971, + label = "CN=NC", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54977,0.0539142,-6.07236e-05,4.19148e-08,-1.23391e-11,15186.7,36.1405], Tmin=(298.15,'K'), Tmax=(797.267,'K')), NASAPolynomial(coeffs=[2.2336,0.0299147,-1.5569e-05,4.15601e-09,-4.9875e-13,14424,14.1474], Tmin=(797.267,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(125.441,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241266,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 32.51460404653098 [kcal/mol] +Sf298: 70.20763656502055 [cal/(mol-K)] +N 12.11765772 11.06227849 11.06227849 +N 12.94544118 11.51525441 11.51525441 +C 10.74538805 11.03316788 11.03316788 +C 14.31757237 11.54366114 11.54366114 +H 10.11927415 11.62208163 11.62208163 +H 10.3933425 10.00021719 10.00021719 +H 10.68128997 11.41623925 11.41623925 +H 14.94269027 10.9483726 10.9483726 +H 14.67180333 12.57537664 12.57537664 +H 14.37810484 11.16878111 11.16878111 +""", +) + + +entry( + index = 972, + label = "C=CCCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.05428,0.0737403,-6.24764e-05,3.08517e-08,-6.66047e-12,-2363.71,48.179], Tmin=(298.15,'K'), Tmax=(1005.08,'K')), NASAPolynomial(coeffs=[0.702151,0.0508328,-2.82917e-05,8.17888e-09,-1.02137e-12,-3520.94,20.3779], Tmin=(1005.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-22.2652,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370584,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.164246774788036 [kcal/mol] +Sf298: 77.19071249974762 [cal/(mol-K)] +C 12.0140773 10.93023727 10.93023727 +C 13.04554059 12.05529843 12.05529843 +C 10.78061846 11.0150541 11.0150541 +C 13.75779757 11.94997867 11.94997867 +C 15.06224536 11.69993736 11.69993736 +H 12.50979062 9.96264783 9.96264783 +H 11.69657145 10.97749273 10.97749273 +H 13.78545732 12.04637499 12.04637499 +H 12.52321927 13.01950094 13.01950094 +H 10.07578888 10.21073657 10.21073657 +H 11.04584267 10.93774731 10.93774731 +H 10.25907684 11.96622831 11.96622831 +H 13.1522384 12.07032342 12.07032342 +H 15.70879578 11.57639819 11.57639819 +H 15.52804958 11.61218251 11.61218251 +""", +) + + +entry( + index = 973, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.94487,0.0416969,-2.60069e-05,6.89621e-09,-9.83875e-14,-15115,16.2697], Tmin=(298.15,'K'), Tmax=(867.463,'K')), NASAPolynomial(coeffs=[-0.680286,0.0378444,-2.27667e-05,7.0355e-09,-8.96335e-13,-15408.9,9.91957], Tmin=(867.463,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-127.246,'kJ/mol'), Cp0=(8.31456,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.938232435215106 [kcal/mol] +Sf298: 32.831064672094186 [cal/(mol-K)] +46 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.01600905 1.67721572 12.65329245 +Pt 2.8353731 1.66381156 12.58653399 +Pt 5.68836061 1.67577173 12.65379035 +Pt 1.41977756 4.11147667 12.59575408 +Pt 4.25177377 4.11150433 12.59492883 +Pt 7.08444411 4.09358981 12.64244921 +Pt 2.83497772 6.56742273 12.59745337 +Pt 5.66445619 6.5684102 12.58222976 +Pt 8.50224551 6.56980001 12.58421658 +Pt 0.01961689 0.05824398 14.92938674 +Pt 2.84364378 0.0659002 14.91811258 +Pt 5.66833952 0.05905908 14.93806619 +Pt 1.43339841 2.5134512 14.93981642 +Pt 4.25227884 2.51354267 14.93727818 +Pt 7.09102984 2.50337669 15.21420845 +Pt 2.84315752 4.96622799 14.92838943 +Pt 5.67432763 4.97024477 14.91339241 +Pt 8.50756818 4.97159983 14.91613512 +C 7.30220362 1.39318305 18.10197671 +C 7.20756941 1.67622786 19.61590535 +C 7.06618515 2.67168059 17.31443311 +H 8.28885833 0.97596875 17.87416324 +H 6.56079245 0.63242702 17.83594198 +H 7.95099266 2.41376145 19.92958174 +H 7.38352087 0.75795271 20.18085316 +H 6.21860729 2.05575861 19.88619153 +H 6.08196468 3.09759902 17.52974692 +H 7.8333593 3.42152546 17.52877035 + + The two lowest frequencies, 0.0 and 90.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 974, + label = "CN=NC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.43477,0.0594828,-7.84004e-05,5.81731e-08,-1.76454e-11,3555.4,36.3069], Tmin=(298.15,'K'), Tmax=(787.966,'K')), NASAPolynomial(coeffs=[4.14301,0.0260894,-1.48273e-05,4.38286e-09,-5.78122e-13,2518.85,6.14083], Tmin=(787.966,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.9971,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00215435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.709106355460923 [kcal/mol] +Sf298: 73.84242597305304 [cal/(mol-K)] +O 14.04190533 12.2310657 12.2310657 +N 11.72272675 10.60872857 10.60872857 +N 12.95910017 10.70928943 10.70928943 +C 11.01467818 10.83572088 10.83572088 +C 13.82480216 11.07963733 11.07963733 +H 11.33042585 11.77382041 11.77382041 +H 11.24788475 10.00638038 10.00638038 +H 9.94753293 10.84676396 10.84676396 +H 14.41773684 10.21445716 10.21445716 +""", +) + + +entry( + index = 975, + label = "CCOC(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {16,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.30428,0.0885939,-9.00287e-05,5.34463e-08,-1.35137e-11,-53460.8,48.8882], Tmin=(298.15,'K'), Tmax=(900.389,'K')), NASAPolynomial(coeffs=[2.79173,0.0526275,-3.01109e-05,9.08223e-09,-1.1958e-12,-54918.8,10.679], Tmin=(900.389,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-446.872,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396415,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -102.94307025904203 [kcal/mol] +Sf298: 82.50396617697226 [cal/(mol-K)] +O 12.53146613 10.91601572 10.91601572 +O 13.40197301 11.92202012 11.92202012 +C 13.28727763 11.99714731 11.99714731 +C 11.11489392 10.97591783 10.97591783 +C 14.63935145 11.97549599 11.97549599 +C 10.34290548 11.64575158 11.64575158 +H 12.76837185 12.9492986 12.9492986 +H 10.79570278 9.93750532 9.93750532 +H 10.94978887 11.4814071 11.4814071 +H 9.27219771 11.63517789 11.63517789 +H 10.64948632 12.68569291 12.68569291 +H 10.5076522 11.11517451 11.11517451 +H 15.12404674 11.00831487 11.00831487 +H 14.51888229 12.12477274 12.12477274 +H 15.27752047 12.76246032 12.76246032 +H 13.88564138 11.10870698 11.10870698 +""", +) + + +entry( + index = 976, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.48709,0.0779551,-9.05271e-05,5.77583e-08,-1.51199e-11,-76605.7,45.3399], Tmin=(298.15,'K'), Tmax=(889.594,'K')), NASAPolynomial(coeffs=[4.27252,0.0385643,-2.41016e-05,7.97393e-09,-1.12777e-12,-78164,4.10553], Tmin=(889.594,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-638.837,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292893,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.38479546166698 [kcal/mol] +Sf298: 78.4296815956914 [cal/(mol-K)] +O 11.39471886 10.3715155 10.3715155 +O 13.67510844 10.73511562 10.73511562 +O 14.21186464 12.91350049 12.91350049 +C 11.87757156 12.27121117 12.27121117 +C 11.03057035 11.0289337 11.0289337 +C 13.36380462 12.04922188 12.04922188 +H 11.51478478 12.75992066 12.75992066 +H 11.77711997 13.00111139 13.00111139 +H 11.07292973 10.33482328 10.33482328 +H 9.9919238 11.33734387 11.33734387 +H 12.22673415 9.90504859 9.90504859 +H 14.63681987 10.70406883 10.70406883 +""", +) + + +entry( + index = 977, + label = "CC(C#N)C", + molecule = """ +1 N u0 p1 c0 {5,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,T} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.35084,0.0657923,-7.2327e-05,4.79779e-08,-1.35502e-11,779.93,39.7833], Tmin=(298.15,'K'), Tmax=(825.235,'K')), NASAPolynomial(coeffs=[2.61119,0.0368937,-1.9799e-05,5.5431e-09,-6.94767e-13,-204.085,12.1651], Tmin=(825.235,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(5.26487,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292994,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.278250796840105 [kcal/mol] +Sf298: 74.48911257408146 [cal/(mol-K)] +N 12.65988736 14.32539694 14.32539694 +C 12.15049537 11.81666958 11.81666958 +C 13.26673404 10.90640538 10.90640538 +C 10.75932358 11.41404536 11.41404536 +C 12.43454161 13.21951586 13.21951586 +H 12.14256246 11.74034603 11.74034603 +H 13.31209709 10.97907736 10.97907736 +H 14.2403351 11.18585367 11.18585367 +H 13.05931471 9.86968291 9.86968291 +H 9.97829615 12.0483471 12.0483471 +H 10.55060446 10.37779477 10.37779477 +H 10.72551672 11.50104085 11.50104085 +""", +) + + +entry( + index = 978, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63414,0.0747861,-8.91725e-05,6.10266e-08,-1.73815e-11,-44840.9,42.6622], Tmin=(298.15,'K'), Tmax=(824.322,'K')), NASAPolynomial(coeffs=[3.98977,0.0377945,-2.18659e-05,6.59753e-09,-8.75724e-13,-46097.9,7.35342], Tmin=(824.322,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-374.048,'kJ/mol'), Cp0=(0.000344705,'J/(mol*K)'), CpInf=(0.00293018,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.00170978080745 [kcal/mol] +Sf298: 81.05615432976168 [cal/(mol-K)] +O 13.40974492 12.9252286 12.9252286 +O 11.31995571 9.73884673 9.73884673 +C 11.89924128 11.84853629 11.84853629 +C 14.25865578 10.89153828 10.89153828 +C 13.22488299 11.97243538 11.97243538 +C 11.00972381 10.67468706 10.67468706 +H 12.08413023 11.76268548 11.76268548 +H 11.31952953 12.7658327 12.7658327 +H 13.89866343 9.9683981 9.9683981 +H 15.20210939 11.18863027 11.18863027 +H 14.39781552 10.68405138 10.68405138 +H 9.98951954 10.73989596 10.73989596 +""", +) + + +entry( + index = 979, + label = "C=C=CC(=O)CC", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.1251,0.0923565,-0.000103982,6.64968e-08,-1.77245e-11,-8220.83,48.2906], Tmin=(298.15,'K'), Tmax=(870.337,'K')), NASAPolynomial(coeffs=[4.33773,0.0488697,-2.90405e-05,9.09713e-09,-1.23815e-12,-9868.14,3.95122], Tmin=(870.337,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.4359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00370528,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.801148672205876 [kcal/mol] +Sf298: 84.55409359342266 [cal/(mol-K)] +O 12.69346914 11.38102653 11.38102653 +C 10.78394489 11.17268955 11.17268955 +C 10.1654925 12.54608062 12.54608062 +C 12.27103443 11.31641621 11.31641621 +C 13.16480721 11.41171635 11.41171635 +C 15.7445806 11.77259694 11.77259694 +C 14.46337939 11.59144692 11.59144692 +H 10.30780408 10.74152139 10.74152139 +H 10.63720152 10.49225028 10.49225028 +H 10.65009303 13.01158517 13.01158517 +H 10.27111988 13.21849583 13.21849583 +H 9.10295035 12.44182268 12.44182268 +H 12.70344644 11.31994333 11.31994333 +H 16.42520744 10.93242537 10.93242537 +H 16.17179808 12.76908361 12.76908361 +""", +) + + +entry( + index = 980, + label = "[O-]N=[NH+]CCC", + molecule = """ +1 O u0 p3 c-1 {3,S} +2 N u0 p0 c+1 {3,D} {5,S} {14,S} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70922,0.0802492,-8.40714e-05,5.08691e-08,-1.3026e-11,-3860.41,46.8524], Tmin=(298.15,'K'), Tmax=(892.815,'K')), NASAPolynomial(coeffs=[2.86026,0.0463315,-2.70791e-05,8.30684e-09,-1.10633e-12,-5211.85,11.1933], Tmin=(892.815,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.1549,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344745,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -4.665926920446622 [kcal/mol] +Sf298: 80.73594950195782 [cal/(mol-K)] +O 15.15686401 12.5680508 12.5680508 +N 13.77868481 10.99277435 10.99277435 +N 14.85650751 11.75310436 11.75310436 +C 11.88695778 12.09632314 12.09632314 +C 13.00210928 11.03819658 11.03819658 +C 10.80003734 11.85006155 11.85006155 +H 11.44294711 12.09763351 12.09763351 +H 12.33808667 13.08096934 13.08096934 +H 12.58438069 10.03863304 10.03863304 +H 13.70887063 11.24316267 11.24316267 +H 10.32953379 10.87177861 10.87177861 +H 10.01666157 12.6070623 12.6070623 +H 11.20683725 11.89124404 11.89124404 +H 13.57217462 10.33111454 10.33111454 +""", +) + + +entry( + index = 981, + label = "[O-]N=[NH+]C(=C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,D} {5,S} {7,S} +4 N u0 p1 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {8,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.03636,0.0751447,-9.70601e-05,6.58323e-08,-1.79008e-11,-13462.5,42.2548], Tmin=(298.15,'K'), Tmax=(870.103,'K')), NASAPolynomial(coeffs=[5.59867,0.0308485,-2.06925e-05,7.31695e-09,-1.08709e-12,-15139.1,-2.8875], Tmin=(870.103,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-113.484,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.972796081247218 [kcal/mol] +Sf298: 75.291599304765 [cal/(mol-K)] +O 12.49796394 13.0958486 13.0958486 +O 9.98279674 12.78389874 12.78389874 +N 11.37049927 11.08096152 11.08096152 +N 10.13558348 11.54768919 11.54768919 +C 12.56463963 11.75324772 11.75324772 +C 13.67986146 11.03721872 11.03721872 +H 11.41290489 10.07571379 10.07571379 +H 14.59313112 11.5358109 11.5358109 +H 13.67727724 9.9627647 9.9627647 +H 11.57218448 13.36259797 13.36259797 +""", +) + + +entry( + index = 982, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.941115,0.0113751,-1.36817e-05,7.60214e-09,-1.60035e-12,-3688.76,3.15425], Tmin=(298.15,'K'), Tmax=(1005.12,'K')), NASAPolynomial(coeffs=[1.21968,0.00351967,-3.06841e-06,1.29883e-09,-2.15648e-13,-4160.7,-7.46822], Tmin=(1005.12,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-31.2343,'kJ/mol'), Cp0=(2.14507e-28,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.0954998426083 [kcal/mol] +Sf298: 1.2694763960309299 [cal/(mol-K)] +37 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.05565711 1.67230646 12.60478147 +Pt 2.89518258 1.67149126 12.60635729 +Pt 5.723624 1.67357515 12.61395562 +Pt 1.47673216 4.11906729 12.5961247 +Pt 4.31119783 4.12022447 12.61400388 +Pt 7.13741574 4.12105613 12.61852018 +Pt 2.89131692 6.57325906 12.5956246 +Pt 5.72298978 6.56790573 12.60485489 +Pt 8.55225285 6.57541799 12.5960585 +Pt 0.1383173 0.08004255 14.93969171 +Pt 2.97172701 0.0768597 14.94169843 +Pt 5.80186241 0.06392394 14.93299593 +Pt 1.55221827 2.53542432 14.94174292 +Pt 4.34269337 2.50745739 14.97689791 +Pt 7.25569839 2.51006721 14.98125222 +Pt 2.95602757 4.99291745 14.93318665 +Pt 5.80138022 5.02892969 14.98132602 +Pt 8.64725636 4.9928322 14.93222651 +H 5.77977193 3.33736048 15.79783631 +""", +) + + +entry( + index = 983, + label = "C=C=C=CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {6,D} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.45539,0.0821065,-9.11954e-05,5.88186e-08,-1.59361e-11,23162.6,44.6042], Tmin=(298.15,'K'), Tmax=(857.134,'K')), NASAPolynomial(coeffs=[3.59802,0.0445254,-2.54313e-05,7.67086e-09,-1.01863e-12,21782,6.99225], Tmin=(857.134,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(190.822,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344713,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 49.25214561315888 [kcal/mol] +Sf298: 79.74128730262629 [cal/(mol-K)] +C 10.79001201 11.38166634 11.38166634 +C 11.10083831 12.6759355 12.6759355 +C 11.978905 10.52338717 10.52338717 +C 15.71883523 11.3359639 11.3359639 +C 13.24414565 10.79432111 10.79432111 +C 14.45721091 11.05409166 11.05409166 +H 10.2539703 11.60823752 11.60823752 +H 10.09261026 10.76573831 10.76573831 +H 10.17949288 13.2186198 13.2186198 +H 11.74837058 13.32860598 13.32860598 +H 11.60863826 12.47187725 12.47187725 +H 11.75445075 9.59935488 9.59935488 +H 15.99573639 12.24642066 12.24642066 +H 16.52437101 10.67111839 10.67111839 +""", +) + + +entry( + index = 984, + label = "COCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17059,0.0612567,-6.58881e-05,4.23799e-08,-1.16874e-11,-39039.5,39.9504], Tmin=(298.15,'K'), Tmax=(835.077,'K')), NASAPolynomial(coeffs=[2.15353,0.0357528,-2.00744e-05,5.80327e-09,-7.36673e-13,-39928.6,15.2245], Tmin=(835.077,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-325.778,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267157,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -75.0519038364643 [kcal/mol] +Sf298: 74.65342635736636 [cal/(mol-K)] +O 13.07963668 11.1141912 11.1141912 +O 10.75710907 10.02391475 10.02391475 +C 11.96537289 11.9019565 11.9019565 +C 13.88300919 10.7411617 10.7411617 +C 10.79589833 11.19270829 11.19270829 +H 12.23312443 12.75475585 12.75475585 +H 11.58533243 12.33809309 12.33809309 +H 14.21714928 11.63241999 11.63241999 +H 13.3405107 10.07764681 10.07764681 +H 14.7512173 10.22251316 10.22251316 +H 9.93089429 11.874282 11.874282 +""", +) + + +entry( + index = 985, + label = "[O-]N=[NH+]NC", + molecule = """ +1 O u0 p3 c-1 {4,S} +2 N u0 p1 c0 {3,S} {5,S} {9,S} +3 N u0 p0 c+1 {2,S} {4,D} {10,S} +4 N u0 p1 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.2087,0.0638953,-7.82345e-05,5.36526e-08,-1.51054e-11,13344.2,39.3326], Tmin=(298.15,'K'), Tmax=(838.256,'K')), NASAPolynomial(coeffs=[3.86921,0.0301205,-1.77961e-05,5.58536e-09,-7.69722e-13,12157.6,6.43462], Tmin=(838.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(109.824,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241307,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 29.080125613923325 [kcal/mol] +Sf298: 73.65158943223163 [cal/(mol-K)] +O 14.15710103 12.05306966 12.05306966 +N 11.95949165 10.6405234 10.6405234 +N 12.95241647 10.90089143 10.90089143 +N 14.11618852 11.52731517 11.52731517 +C 10.7093363 11.37735501 11.37735501 +H 10.85984027 12.45692324 12.45692324 +H 10.26169547 10.98920014 10.98920014 +H 10.02428804 11.18146694 11.18146694 +H 12.37072665 10.99574866 10.99574866 +H 13.00408106 10.27328443 10.27328443 +""", +) + + +entry( + index = 986, + label = "O=C=CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.73438,0.0629875,-8.5619e-05,6.32978e-08,-1.88274e-11,-34287.2,36.9153], Tmin=(298.15,'K'), Tmax=(807.313,'K')), NASAPolynomial(coeffs=[4.99013,0.0247153,-1.45094e-05,4.57734e-09,-6.43646e-13,-35534.4,1.30231], Tmin=(807.313,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-285.798,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215412,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.46768392406298 [kcal/mol] +Sf298: 73.18319169237125 [cal/(mol-K)] +O 10.41620071 13.18046163 13.18046163 +O 14.29429381 11.46273255 11.46273255 +C 10.79542068 11.81897306 11.81897306 +C 11.98475201 11.32140218 11.32140218 +C 13.21343848 11.39817747 11.39817747 +H 11.00786722 11.80157807 11.80157807 +H 9.94973252 11.14772046 11.14772046 +H 11.85100304 10.92004062 10.92004062 +H 10.18219608 13.2501689 13.2501689 +""", +) + + +entry( + index = 987, + label = "CON=N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.93241,0.0505875,-6.80367e-05,5.22622e-08,-1.6378e-11,4420.35,33.7137], Tmin=(298.15,'K'), Tmax=(768.604,'K')), NASAPolynomial(coeffs=[3.65031,0.0215359,-1.13441e-05,3.09231e-09,-3.85945e-13,3562.1,8.24916], Tmin=(768.604,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(36.3899,'kJ/mol'), Cp0=(0.000344702,'J/(mol*K)'), CpInf=(0.00189558,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.100232994758066 [kcal/mol] +Sf298: 69.9247361672171 [cal/(mol-K)] +O 12.15087438 11.02803123 11.02803123 +N 13.20974415 10.37850157 10.37850157 +N 14.27957404 10.36581413 10.36581413 +C 10.92803158 11.01806723 11.01806723 +H 10.64741734 9.99650783 9.99650783 +H 11.0313042 11.62226508 11.62226508 +H 10.17659891 11.45268933 11.45268933 +H 14.21192086 10.82537767 10.82537767 +""", +) + + +entry( + index = 988, + label = "C=C=COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u0 p0 c0 {6,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.20876,0.0793391,-9.63539e-05,6.45799e-08,-1.77009e-11,-22968.6,43.8672], Tmin=(298.15,'K'), Tmax=(858.207,'K')), NASAPolynomial(coeffs=[4.8282,0.0372184,-2.27333e-05,7.38983e-09,-1.04096e-12,-24519.7,1.65101], Tmin=(858.207,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-192.572,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00293012,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -42.587717660167485 [kcal/mol] +Sf298: 79.06898323774813 [cal/(mol-K)] +O 11.58379114 10.02663505 10.02663505 +O 10.55569983 11.9709201 11.9709201 +C 10.9795182 10.65139098 10.65139098 +C 12.86102999 10.44180109 10.44180109 +C 14.24532133 12.36317244 12.36317244 +C 13.55731795 11.38405247 11.38405247 +H 11.68677221 10.59638834 10.59638834 +H 10.0861064 10.06217923 10.06217923 +H 13.26128014 9.87045593 9.87045593 +H 14.90117212 12.21247911 12.21247911 +H 14.20090587 13.37519047 13.37519047 +H 11.32481962 12.5551982 12.5551982 +""", +) + + +entry( + index = 989, + label = "ONOC=C", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.51882,0.0709126,-9.30701e-05,6.55929e-08,-1.85779e-11,-2837.15,40.4912], Tmin=(298.15,'K'), Tmax=(842.04,'K')), NASAPolynomial(coeffs=[5.379,0.0286371,-1.77477e-05,5.94749e-09,-8.66174e-13,-4335.35,-0.904246], Tmin=(842.04,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-24.7871,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00241245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.8566074788899387 [kcal/mol] +Sf298: 75.48526565924163 [cal/(mol-K)] +O 12.34880678 10.04504121 10.04504121 +O 10.33495018 10.07095162 10.07095162 +N 10.89734389 10.17917029 10.17917029 +C 13.01944964 11.23101301 11.23101301 +C 14.29975983 11.38941851 11.38941851 +H 12.4356391 12.00730459 12.00730459 +H 14.80502116 12.31168844 12.31168844 +H 14.85624045 10.60439157 10.60439157 +H 10.76014137 11.15986415 11.15986415 +H 10.65628371 10.81431806 10.81431806 +""", +) + + +entry( + index = 990, + label = "CC(=O)N", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.44827,0.056933,-7.551e-05,5.64237e-08,-1.70901e-11,-32269.4,35.689], Tmin=(298.15,'K'), Tmax=(795.289,'K')), NASAPolynomial(coeffs=[4.19421,0.0235183,-1.24759e-05,3.57541e-09,-4.74442e-13,-33325.7,5.16551], Tmin=(795.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-268.937,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00215403,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -61.670789875513265 [kcal/mol] +Sf298: 71.17836021938479 [cal/(mol-K)] +O 12.16964797 10.07202543 10.07202543 +N 13.1127248 11.8622357 11.8622357 +C 10.73375134 11.39904603 11.39904603 +C 12.05488793 11.0385813 11.0385813 +H 9.97593055 11.5097695 11.5097695 +H 10.43270723 10.56794346 10.56794346 +H 10.77509706 12.31129825 12.31129825 +H 14.00561012 11.65661561 11.65661561 +H 13.03578489 12.65393048 12.65393048 +""", +) + + +entry( + index = 991, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36416,0.0405095,-3.81792e-05,2.0744e-08,-4.86265e-12,-36000.3,12.9578], Tmin=(298.15,'K'), Tmax=(921.3,'K')), NASAPolynomial(coeffs=[1.60888,0.0276014,-1.71631e-05,5.53643e-09,-7.35979e-13,-36548.1,-1.14173], Tmin=(921.3,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-300.365,'kJ/mol'), Cp0=(8.31485,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.3660361229226 [kcal/mol] +Sf298: 31.270740715133154 [cal/(mol-K)] +44 +Pt 0.0 -0.0 8.0 +Pt 2.83125555 -0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.04364145 1.62420159 12.65131284 +Pt 2.81565795 1.61633608 12.58583974 +Pt 5.66538962 1.62514591 12.64853651 +Pt 1.39788002 4.06267525 12.59789417 +Pt 4.23183937 4.06428629 12.60017645 +Pt 7.05858787 4.04274844 12.64599762 +Pt 2.81790976 6.51572733 12.59749658 +Pt 5.64510873 6.52154892 12.58442912 +Pt 8.47836144 6.5167822 12.58054552 +Pt -0.03596692 -0.04801443 14.93892993 +Pt 2.79448956 -0.05003219 14.9160836 +Pt 5.62394545 -0.04901781 14.9157129 +Pt 1.38613237 2.39661227 14.92166836 +Pt 4.21538634 2.40289418 14.93770191 +Pt 7.04441673 2.41168899 15.23395728 +Pt 2.7951466 4.85396936 14.93542775 +Pt 5.61824308 4.8648528 14.92973054 +Pt 8.45846328 4.86706882 14.9243653 +O 8.3340232 2.83872764 17.83417254 +C 6.47456704 1.40260461 18.09546496 +C 7.04113032 2.60437638 17.38018684 +H 5.45738174 1.19415177 17.76383766 +H 6.45152358 1.62635425 19.1695371 +H 7.09459364 0.51686453 17.94613834 +H 6.40992945 3.49545304 17.46056232 +H 8.63231218 3.70952562 17.51616424 + + The two lowest frequencies, 0.0 and 81.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 992, + label = "OOC#N", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.776971,0.0470618,-8.52278e-05,7.52992e-08,-2.55169e-11,1192.52,27.033], Tmin=(298.15,'K'), Tmax=(731.804,'K')), NASAPolynomial(coeffs=[6.49453,0.00731593,-3.75914e-06,1.08157e-09,-1.62478e-13,128.263,-5.77733], Tmin=(731.804,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.4631,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112053,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.839386092067625 [kcal/mol] +Sf298: 66.49301279487479 [cal/(mol-K)] +O 11.09911925 10.15542008 10.15542008 +O 10.28624181 10.91101308 10.91101308 +N 13.49996909 10.61259772 10.61259772 +C 12.34659031 10.43048782 10.43048782 +H 9.751481 11.45904743 11.45904743 +""", +) + + +entry( + index = 993, + label = "ONCC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.30713,0.0649924,-7.97942e-05,5.44433e-08,-1.52147e-11,-23794.4,39.7229], Tmin=(298.15,'K'), Tmax=(843.913,'K')), NASAPolynomial(coeffs=[3.99861,0.0303639,-1.82436e-05,5.81942e-09,-8.10197e-13,-25027.4,5.71686], Tmin=(843.913,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-199.021,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241282,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.70776111995922 [kcal/mol] +Sf298: 73.83834671661155 [cal/(mol-K)] +O 10.255386 12.43942539 12.43942539 +O 13.20724795 12.67187508 12.67187508 +N 10.86401314 11.1605961 11.1605961 +C 12.02497954 10.95626935 10.95626935 +C 13.20762462 11.82505142 11.82505142 +H 11.82729812 11.13270399 11.13270399 +H 12.33621304 9.90661 9.90661 +H 10.14277193 10.49743343 10.49743343 +H 14.115143 11.6329058 11.6329058 +H 10.55412025 13.01125438 13.01125438 +""", +) + + +entry( + index = 994, + label = "COC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03719,0.0646155,-7.65676e-05,5.3423e-08,-1.56013e-11,-53304.2,39.7117], Tmin=(298.15,'K'), Tmax=(807.66,'K')), NASAPolynomial(coeffs=[3.31781,0.0331364,-1.80941e-05,5.14886e-09,-6.56145e-13,-54330.6,10.4111], Tmin=(807.66,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-444.162,'kJ/mol'), Cp0=(0.000344697,'J/(mol*K)'), CpInf=(0.00267109,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -103.17113182826533 [kcal/mol] +Sf298: 76.91434286303144 [cal/(mol-K)] +O 11.98356297 11.59414396 11.59414396 +O 12.67581216 9.92981521 9.92981521 +C 14.31387598 11.16853958 11.16853958 +C 10.59135838 11.36055758 11.36055758 +C 12.92460703 10.80503551 10.80503551 +H 14.29871886 11.86827966 11.86827966 +H 14.85883297 11.6136052 11.6136052 +H 14.83706604 10.255635 10.255635 +H 10.51046458 10.67198502 10.67198502 +H 10.0959416 10.94913395 10.94913395 +H 10.16261373 12.33004389 12.33004389 +""", +) + + +entry( + index = 995, + label = "CONN", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 N u0 p1 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.84697,0.0587024,-7.10813e-05,4.99138e-08,-1.44808e-11,3547.11,37.4041], Tmin=(298.15,'K'), Tmax=(818.684,'K')), NASAPolynomial(coeffs=[3.39894,0.0281842,-1.5163e-05,4.37663e-09,-5.7461e-13,2524.47,8.52097], Tmin=(818.684,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(28.5453,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00241246,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 9.478569284870654 [kcal/mol] +Sf298: 71.40731398313176 [cal/(mol-K)] +O 12.80351312 11.59019114 11.59019114 +N 11.67156439 11.94809897 11.94809897 +N 10.65920375 10.97874786 10.97874786 +C 13.92005864 11.18028285 11.18028285 +H 13.68536921 10.30122925 10.30122925 +H 14.26330073 11.9896785 11.9896785 +H 14.70477026 10.9199087 10.9199087 +H 11.30535677 12.75525089 12.75525089 +H 10.93639496 10.18887346 10.18887346 +H 10.4969756 10.65328229 10.65328229 +""", +) + + +entry( + index = 996, + label = "O=C=CC=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.79226,0.0674285,-0.000108772,9.0561e-08,-2.95576e-11,-20474.8,33.5188], Tmin=(298.15,'K'), Tmax=(750.776,'K')), NASAPolynomial(coeffs=[7.46577,0.0181081,-1.0243e-05,3.07832e-09,-4.29636e-13,-21865.1,-8.49291], Tmin=(750.776,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-170.03,'kJ/mol'), Cp0=(0.000344701,'J/(mol*K)'), CpInf=(0.00189568,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.37898689414472 [kcal/mol] +Sf298: 78.12248447831689 [cal/(mol-K)] +O 9.76735104 13.5744428 13.5744428 +O 14.11805523 12.52165307 12.52165307 +C 10.79211495 11.30773407 11.30773407 +C 12.21630888 10.96148078 10.96148078 +C 10.25728457 12.50975582 12.50975582 +C 13.21883003 11.79066395 11.79066395 +H 10.08816169 10.50369817 10.50369817 +H 12.49017462 9.9190549 9.9190549 +""", +) + + +entry( + index = 997, + label = "CCCNN", + molecule = """ +1 N u0 p1 c0 {2,S} {4,S} {13,S} +2 N u0 p1 c0 {1,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.84968,0.0758802,-6.97999e-05,3.81174e-08,-9.04193e-12,7152.33,47.1979], Tmin=(298.15,'K'), Tmax=(938.635,'K')), NASAPolynomial(coeffs=[1.38546,0.0493171,-2.73631e-05,7.9856e-09,-1.01892e-12,5981.48,17.51], Tmin=(938.635,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(57.1336,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00370555,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 16.953936130573716 [kcal/mol] +Sf298: 78.29654376384121 [cal/(mol-K)] +N 13.97202364 11.74239872 11.74239872 +N 14.5303185 12.27183044 12.27183044 +C 11.66095446 11.32327717 11.32327717 +C 12.95548061 10.72091159 10.72091159 +C 11.00676191 12.33950496 12.33950496 +H 11.87293665 11.79300147 11.79300147 +H 10.96729937 10.497933 10.497933 +H 13.33058174 9.95847563 9.95847563 +H 12.75357346 10.21309337 10.21309337 +H 10.06227238 12.70007333 12.70007333 +H 11.65933365 13.1979697 13.1979697 +H 10.79410164 11.89707596 11.89707596 +H 14.70037956 11.32336917 11.32336917 +H 15.30200312 11.69223577 11.69223577 +H 14.90345781 13.19177155 13.19177155 +""", +) + + +entry( + index = 998, + label = "NN=CN", + molecule = """ +1 N u0 p1 c0 {4,S} {6,S} {7,S} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.62811,0.0584288,-7.80805e-05,5.77381e-08,-1.71896e-11,14737.2,34.9594], Tmin=(298.15,'K'), Tmax=(809.376,'K')), NASAPolynomial(coeffs=[4.51919,0.0231023,-1.26034e-05,3.79995e-09,-5.27301e-13,13580.4,1.9902], Tmin=(809.376,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(121.786,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215434,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.72650952427952 [kcal/mol] +Sf298: 68.37401409894682 [cal/(mol-K)] +N 13.68531211 11.4070413 11.4070413 +N 10.5972221 10.19183336 10.19183336 +N 11.83257291 10.871075 10.871075 +C 12.3730619 10.96926998 10.96926998 +H 11.88913008 10.63999568 10.63999568 +H 13.85786992 11.95527432 11.95527432 +H 14.07076719 11.8291864 11.8291864 +H 10.03082696 10.30595388 10.30595388 +H 10.08837041 10.59078097 10.59078097 +""", +) + + +entry( + index = 999, + label = "CC(=O)NO", + molecule = """ +1 O u0 p2 c0 {3,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.01278,0.0667461,-8.75992e-05,6.36857e-08,-1.87726e-11,-35362.1,38.0342], Tmin=(298.15,'K'), Tmax=(811.582,'K')), NASAPolynomial(coeffs=[4.83551,0.0280661,-1.6112e-05,4.96543e-09,-6.85099e-13,-36636.1,1.80893], Tmin=(811.582,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-294.885,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241293,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.47013518604675 [kcal/mol] +Sf298: 74.31285854818297 [cal/(mol-K)] +O 14.36239068 11.22966066 11.22966066 +O 12.51056227 13.0261254 13.0261254 +N 12.9935808 10.8838505 10.8838505 +C 10.65915598 11.45182669 11.45182669 +C 12.10922711 11.86653312 11.86653312 +H 10.26153565 11.76521503 11.76521503 +H 10.51027168 10.37885944 10.37885944 +H 10.10021711 11.97911955 11.97911955 +H 12.85917925 9.91998102 9.91998102 +H 14.29683718 12.18951327 12.18951327 +""", +) + + +entry( + index = 1000, + label = "C=C(C)CCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.45528,0.0879553,-8.73409e-05,5.03545e-08,-1.23693e-11,-23263,49.5337], Tmin=(298.15,'K'), Tmax=(921.089,'K')), NASAPolynomial(coeffs=[2.56359,0.0531317,-3.06302e-05,9.30822e-09,-1.2286e-12,-24740.2,11.5065], Tmin=(921.089,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.957,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396452,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.043450805795 [kcal/mol] +Sf298: 81.88653531787259 [cal/(mol-K)] +O 15.46556862 12.57742278 12.57742278 +C 13.22479041 11.65667144 11.65667144 +C 14.05302233 12.75003486 12.75003486 +C 11.1016054 13.04995913 13.04995913 +C 11.73382672 11.81302409 11.81302409 +C 11.01120334 10.89461241 10.89461241 +H 13.46690794 11.68253403 11.68253403 +H 13.54300936 10.68023294 10.68023294 +H 13.83242837 13.73304043 13.73304043 +H 13.80914813 12.77748884 12.77748884 +H 10.01457511 13.01564515 13.01564515 +H 11.36504812 13.15806319 13.15806319 +H 11.44765547 13.95815227 13.95815227 +H 11.46566592 10.00191009 10.00191009 +H 9.94106992 11.00370352 11.00370352 +H 15.72659083 11.74497801 11.74497801 +""", +) + + +entry( + index = 1001, + label = "ONC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07955,0.0589444,-7.42555e-05,5.11358e-08,-1.42426e-11,596.114,37.3537], Tmin=(298.15,'K'), Tmax=(852.965,'K')), NASAPolynomial(coeffs=[4.07997,0.0253703,-1.52144e-05,4.99093e-09,-7.18071e-13,-625.277,3.95156], Tmin=(852.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.81735,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215414,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.4473154757941757 [kcal/mol] +Sf298: 68.55959691678314 [cal/(mol-K)] +O 13.45495783 11.24756163 11.24756163 +N 13.01129288 11.36971843 11.36971843 +C 11.6489479 11.69810023 11.69810023 +C 10.8644414 12.2678618 12.2678618 +H 11.29060292 11.49438282 11.49438282 +H 13.22205963 10.47609142 10.47609142 +H 11.2063573 12.4651632 12.4651632 +H 9.85149445 12.53660366 12.53660366 +H 14.14303449 11.92507779 11.92507779 +""", +) + + +entry( + index = 1002, + label = "CCC(=O)N=C", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.0361,0.0762002,-8.45436e-05,5.47109e-08,-1.49425e-11,-18989.2,43.8773], Tmin=(298.15,'K'), Tmax=(848.611,'K')), NASAPolynomial(coeffs=[3.21441,0.0420164,-2.41066e-05,7.2208e-09,-9.48761e-13,-20219.5,10.0896], Tmin=(848.611,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.434,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00318884,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.683595897140144 [kcal/mol] +Sf298: 80.06481789193136 [cal/(mol-K)] +O 13.33510711 12.76761858 12.76761858 +N 14.45712037 10.83061818 10.83061818 +C 12.13177322 11.09349409 11.09349409 +C 10.88981895 11.98096961 11.98096961 +C 13.33431474 11.69225603 11.69225603 +C 15.54989427 11.15032125 11.15032125 +H 12.43245368 10.87259472 10.87259472 +H 11.93846199 10.11751356 10.11751356 +H 11.08169295 12.9482806 12.9482806 +H 10.57686513 12.16836605 12.16836605 +H 10.06656922 11.49931692 11.49931692 +H 16.41237117 10.49530758 10.49530758 +H 15.67827096 12.06684265 12.06684265 +""", +) + + +entry( + index = 1003, + label = "NN=C(C)C", + molecule = """ +1 N u0 p1 c0 {2,S} {12,S} {13,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.77821,0.0738384,-8.38138e-05,5.62979e-08,-1.58876e-11,7748.99,41.3054], Tmin=(298.15,'K'), Tmax=(831.256,'K')), NASAPolynomial(coeffs=[3.42864,0.0391545,-2.12186e-05,6.08994e-09,-7.85554e-13,6551,7.86944], Tmin=(831.256,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(63.0516,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318874,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.41314046921207 [kcal/mol] +Sf298: 76.56353530548182 [cal/(mol-K)] +N 14.38199884 11.18359318 11.18359318 +N 13.14857131 10.620493 10.620493 +C 10.78235414 10.75500488 10.75500488 +C 12.17387138 12.88198832 12.88198832 +C 12.1179259 11.39379281 11.39379281 +H 10.30031263 11.18235587 11.18235587 +H 10.1059555 10.92911556 10.92911556 +H 10.89758382 9.68149265 9.68149265 +H 12.61037743 13.1020544 13.1020544 +H 12.79446378 13.38969183 13.38969183 +H 11.18048685 13.3281773 13.3281773 +H 15.10990601 10.57030393 10.57030393 +H 14.53115944 12.1316999 12.1316999 +""", +) + + +entry( + index = 1004, + label = "CC(C)=C(C)O", + molecule = """ +1 O u0 p2 c0 {6,S} {16,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {1,S} {4,S} {5,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.7423,0.0901316,-9.90854e-05,6.48405e-08,-1.7971e-11,-27460.3,46.5868], Tmin=(298.15,'K'), Tmax=(839.689,'K')), NASAPolynomial(coeffs=[3.69667,0.0499395,-2.73022e-05,7.86036e-09,-1.00984e-12,-28877.8,7.34639], Tmin=(839.689,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.122,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00396405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -50.9244563921132 [kcal/mol] +Sf298: 84.58667713904832 [cal/(mol-K)] +O 13.8422779 11.95022892 11.95022892 +C 11.31646201 11.2300611 11.2300611 +C 10.99067089 12.36209888 12.36209888 +C 14.30173542 10.80886726 10.80886726 +C 11.948324 11.66519568 11.66519568 +C 13.25105742 11.48884584 11.48884584 +H 13.89131715 10.29799075 10.29799075 +H 14.83638934 10.07899268 10.07899268 +H 15.04152816 11.5385961 11.5385961 +H 10.51218764 10.50637022 10.50637022 +H 12.0185313 10.78239195 10.78239195 +H 10.85364046 12.08609694 12.08609694 +H 11.30649094 12.36208514 12.36208514 +H 10.82024299 13.40640097 13.40640097 +H 10.01409271 11.86907664 11.86907664 +H 13.19606043 12.45411583 12.45411583 +""", +) + + +entry( + index = 1005, + label = "COCOC(C)C", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.82885,0.0983645,-9.23264e-05,5.24182e-08,-1.30929e-11,-47809.6,53.2181], Tmin=(298.15,'K'), Tmax=(892.1,'K')), NASAPolynomial(coeffs=[1.64999,0.0648312,-3.59431e-05,1.02834e-08,-1.28522e-12,-49144,17.9909], Tmin=(892.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-400.106,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.0047394,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -91.20540909907446 [kcal/mol] +Sf298: 90.73645299924087 [cal/(mol-K)] +O 12.77596096 12.08272156 12.08272156 +O 14.9848483 11.74421934 11.74421934 +C 11.58739484 12.2263571 12.2263571 +C 10.57633444 12.99761028 12.99761028 +C 11.05677604 10.8609356 10.8609356 +C 13.96725499 11.98067929 11.98067929 +C 16.27374539 11.66562417 11.66562417 +H 11.84089353 12.82424739 12.82424739 +H 9.64618723 13.13861081 13.13861081 +H 10.97147983 13.976759 13.976759 +H 10.35277643 12.44710854 12.44710854 +H 10.17241988 10.98393027 10.98393027 +H 10.77924887 10.26796984 10.26796984 +H 11.7994983 10.30248685 10.30248685 +H 14.16279154 12.92418235 12.92418235 +H 13.92658546 11.14936652 11.14936652 +H 16.33012152 10.84354084 10.84354084 +H 16.98186253 11.48222224 11.48222224 +H 16.53685259 12.60418912 12.60418912 +""", +) + + +entry( + index = 1006, + label = "C=CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {10,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28126,0.0762006,-8.7443e-05,5.59313e-08,-1.47922e-11,8858.2,44.5622], Tmin=(298.15,'K'), Tmax=(878.402,'K')), NASAPolynomial(coeffs=[3.88979,0.0389949,-2.3914e-05,7.71961e-09,-1.07187e-12,7422.6,6.20039], Tmin=(878.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(71.8864,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293013,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.463882715537004 [kcal/mol] +Sf298: 78.41686064219768 [cal/(mol-K)] +O 15.27463465 13.16806551 13.16806551 +N 13.60398265 11.82516694 11.82516694 +N 14.54175313 12.62421322 12.62421322 +C 12.64795622 11.14573909 11.14573909 +C 11.22877455 11.64505625 11.64505625 +C 10.82387064 12.75078352 12.75078352 +H 13.01303151 11.26191605 11.26191605 +H 12.67504243 10.07221213 10.07221213 +H 10.50190886 11.01078468 11.01078468 +H 13.56579957 11.7606487 11.7606487 +H 9.77848214 13.03068969 13.03068969 +H 11.51381573 13.4124763 13.4124763 +""", +) + + +entry( + index = 1007, + label = "CCC(=O)C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18544,0.0852432,-0.000104326,7.17165e-08,-2.03059e-11,-41172.6,44.1394], Tmin=(298.15,'K'), Tmax=(832.098,'K')), NASAPolynomial(coeffs=[5.05032,0.0408428,-2.42808e-05,7.58134e-09,-1.03551e-12,-42709.5,1.28037], Tmin=(832.098,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-343.749,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318856,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.34227672178561 [kcal/mol] +Sf298: 82.7817287711675 [cal/(mol-K)] +O 13.44604086 12.36707291 12.36707291 +O 16.77438339 11.40240407 11.40240407 +C 11.98213971 11.76838753 11.76838753 +C 10.81161925 12.36222594 12.36222594 +C 13.32522725 11.86594956 11.86594956 +C 14.46070386 11.30127102 11.30127102 +C 15.70102187 11.34349792 11.34349792 +H 11.80993793 10.70823601 10.70823601 +H 12.09496669 12.25894721 12.25894721 +H 9.88258129 12.22534606 12.22534606 +H 10.95700761 13.43027152 13.43027152 +H 10.70454872 11.88767075 11.88767075 +H 14.30717819 10.85662339 10.85662339 +""", +) + + +entry( + index = 1008, + label = "CC(O)=C(C)O", + molecule = """ +1 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {6,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {6,D} +6 C u0 p0 c0 {2,S} {4,S} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.25232,0.0890751,-0.000111195,7.86693e-08,-2.28111e-11,-46993.7,43.5714], Tmin=(298.15,'K'), Tmax=(820.114,'K')), NASAPolynomial(coeffs=[5.65024,0.0407816,-2.28749e-05,6.88141e-09,-9.29809e-13,-48618.1,-2.23993], Tmin=(820.114,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-392.099,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344694,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -89.70706131631697 [kcal/mol] +Sf298: 82.67101829198214 [cal/(mol-K)] +O 13.17364135 12.25905457 12.25905457 +O 10.62244399 12.72606677 12.72606677 +C 13.60585686 10.77278871 10.77278871 +C 10.51682715 11.21474052 11.21474052 +C 12.60784167 11.6137008 11.6137008 +C 11.3117198 11.79775263 11.79775263 +H 13.16593307 10.25324542 10.25324542 +H 14.03528061 10.02931848 10.02931848 +H 14.43174286 11.39187132 11.39187132 +H 10.13796192 12.00539138 12.00539138 +H 11.09901263 10.5221979 10.5221979 +H 9.6440037 10.66478636 10.66478636 +H 12.47442418 12.78119933 12.78119933 +H 9.69470544 12.46412816 12.46412816 +""", +) + + +entry( + index = 1009, + label = "CC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.66986,0.0552232,-6.30708e-05,4.33699e-08,-1.26054e-11,-29108.8,37.1501], Tmin=(298.15,'K'), Tmax=(808.871,'K')), NASAPolynomial(coeffs=[2.4976,0.0296701,-1.56858e-05,4.31669e-09,-5.35577e-13,-29944.7,13.3161], Tmin=(808.871,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-242.919,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00241311,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.50094912109032 [kcal/mol] +Sf298: 71.44694999150953 [cal/(mol-K)] +O 11.97431655 12.89010212 12.89010212 +C 10.81283246 11.15452442 11.15452442 +C 13.36951934 11.11457461 11.11457461 +C 12.04426913 11.82693306 11.82693306 +H 10.62861308 10.21102565 10.21102565 +H 10.96821666 10.90566742 10.90566742 +H 9.94577124 11.80252139 11.80252139 +H 14.15747931 11.61309404 11.61309404 +H 13.30066765 10.06503295 10.06503295 +H 13.62255732 11.12361311 11.12361311 +""", +) + + +entry( + index = 1010, + label = "O=COCO", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.09441,0.0584905,-7.03629e-05,4.67884e-08,-1.27745e-11,-70670.4,38.8878], Tmin=(298.15,'K'), Tmax=(858.201,'K')), NASAPolynomial(coeffs=[3.40487,0.0281965,-1.74111e-05,5.65243e-09,-7.90719e-13,-71785.9,8.52669], Tmin=(858.201,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-588.762,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215406,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.17017627276712 [kcal/mol] +Sf298: 71.44425862628151 [cal/(mol-K)] +O 12.31290458 11.01561996 11.01561996 +O 10.33128614 11.88740001 11.88740001 +O 13.03704476 11.60687019 11.60687019 +C 10.97726937 10.73738362 10.73738362 +C 13.23083786 11.42736611 11.42736611 +H 11.11721343 10.00124845 10.00124845 +H 10.42052817 10.33231068 10.33231068 +H 14.19362057 11.58278867 11.58278867 +H 10.73620905 12.15313604 12.15313604 +""", +) + + +entry( + index = 1011, + label = "NOCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {12,S} +3 N u0 p1 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.75329,0.0717353,-8.32828e-05,5.55879e-08,-1.54216e-11,-25459.8,42.5325], Tmin=(298.15,'K'), Tmax=(845.425,'K')), NASAPolynomial(coeffs=[3.6921,0.0365079,-2.0779e-05,6.2989e-09,-8.46066e-13,-26718.7,7.86314], Tmin=(845.425,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.092,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.0029298,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -47.74339353993286 [kcal/mol] +Sf298: 78.07489964226917 [cal/(mol-K)] +O 12.96606046 11.5026036 11.5026036 +O 10.14403675 12.4319245 12.4319245 +N 14.37461736 11.57060594 11.57060594 +C 12.17147326 11.18684503 11.18684503 +C 10.70509496 11.15071764 11.15071764 +H 12.45940489 10.20081682 10.20081682 +H 12.33332115 11.93596564 11.93596564 +H 10.59961072 10.56376548 10.56376548 +H 10.13863942 10.64699598 10.64699598 +H 14.62003639 10.67529515 10.67529515 +H 14.47592789 12.2766596 12.2766596 +H 10.13950575 12.96198147 12.96198147 +""", +) + + +entry( + index = 1012, + label = "CCC=NO", + molecule = """ +1 O u0 p2 c0 {2,S} {12,S} +2 N u0 p1 c0 {1,S} {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.78375,0.0692663,-7.63849e-05,4.8983e-08,-1.3215e-11,-7025.55,41.8465], Tmin=(298.15,'K'), Tmax=(859.472,'K')), NASAPolynomial(coeffs=[2.95687,0.0378971,-2.16408e-05,6.52211e-09,-8.64828e-13,-8184.29,10.3473], Tmin=(859.472,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.9248,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292979,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -11.249554822690857 [kcal/mol] +Sf298: 75.40615796439613 [cal/(mol-K)] +O 15.43239242 11.19210513 11.19210513 +N 14.17685275 11.80862374 11.80862374 +C 11.8876238 11.69046386 11.69046386 +C 10.80504157 10.8613332 10.8613332 +C 13.26115425 11.1204321 11.1204321 +H 11.88687125 12.7184616 12.7184616 +H 11.66471251 11.72596733 11.72596733 +H 9.81533593 11.27286193 11.27286193 +H 10.811457 9.82315322 9.82315322 +H 10.95856091 10.86417744 10.86417744 +H 13.45079467 10.09639184 10.09639184 +H 15.38043009 10.28810089 10.28810089 +""", +) + + +entry( + index = 1013, + label = "O=CCNN=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {4,S} {5,S} {9,S} +4 N u0 p1 c0 {2,D} {3,S} +5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {1,D} {5,S} {10,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.17711,0.0697043,-9.02258e-05,6.41629e-08,-1.85959e-11,-14932.5,40.4514], Tmin=(298.15,'K'), Tmax=(818.412,'K')), NASAPolynomial(coeffs=[4.79011,0.0307645,-1.88566e-05,6.02675e-09,-8.3719e-13,-16236.6,3.61071], Tmin=(818.412,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-125.094,'kJ/mol'), Cp0=(0.000344711,'J/(mol*K)'), CpInf=(0.00241299,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -26.75250246562155 [kcal/mol] +Sf298: 78.7850188096033 [cal/(mol-K)] +O 11.40015755 12.61803666 12.61803666 +O 14.33275876 12.65102672 12.65102672 +N 12.87424685 11.65157135 11.65157135 +N 13.19491068 12.18746617 12.18746617 +C 11.52545612 11.19836593 11.19836593 +C 10.85602018 11.84156755 11.84156755 +H 11.47916149 10.10919571 10.10919571 +H 10.94107345 11.41393074 11.41393074 +H 13.53458016 11.7810218 11.7810218 +H 9.80756129 11.51083088 11.51083088 +""", +) + + +entry( + index = 1014, + label = "NOC(=C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {10,S} +3 N u0 p1 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.5912,0.0712354,-9.38637e-05,6.60624e-08,-1.86274e-11,-21676.4,39.7716], Tmin=(298.15,'K'), Tmax=(846.766,'K')), NASAPolynomial(coeffs=[5.53086,0.0281387,-1.75105e-05,5.9413e-09,-8.74926e-13,-23221,-2.71863], Tmin=(846.766,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-181.479,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241272,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -40.3205730993972 [kcal/mol] +Sf298: 73.36501201372378 [cal/(mol-K)] +O 12.96936049 11.50036119 11.50036119 +O 11.25633141 13.08790823 13.08790823 +N 13.76715214 12.71314064 12.71314064 +C 11.58980585 11.78387927 11.78387927 +C 10.73648529 10.75725974 10.75725974 +H 11.10545235 9.74503297 9.74503297 +H 9.67724842 10.94343033 10.94343033 +H 14.31822163 12.620129 12.620129 +H 14.40763942 12.58779426 12.58779426 +H 12.105339 13.5776985 13.5776985 +""", +) + + +entry( + index = 1015, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.113797,0.0280531,-4.66272e-05,3.85363e-08,-1.24502e-11,-11346.4,-2.08456], Tmin=(298.15,'K'), Tmax=(747.904,'K')), NASAPolynomial(coeffs=[3.88923,0.00786106,-6.13005e-06,2.43795e-09,-3.83748e-13,-11911.1,-19.2021], Tmin=(747.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-93.6014,'kJ/mol'), Cp0=(1.28946e-06,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.682945424610033 [kcal/mol] +Sf298: 10.271108729670763 [cal/(mol-K)] +39 +Pt -0.0 -0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt 0.01728308 1.6713275 12.64504954 +Pt 2.88518623 1.66858845 12.63491339 +Pt 5.698732 1.67107021 12.63095925 +Pt 1.45046235 4.10343983 12.58253571 +Pt 4.29610025 4.10245455 12.63228748 +Pt 7.10105141 4.10315735 12.63502225 +Pt 2.86951534 6.56098724 12.58137017 +Pt 5.7001349 6.54330312 12.63390861 +Pt 8.52471015 6.5624282 12.58231712 +Pt 0.0743589 0.04257211 14.93691912 +Pt 2.9027194 0.03956164 14.94170407 +Pt 5.73273719 0.01402841 14.89883491 +Pt 1.48660079 2.49940539 14.94766357 +Pt 4.2180533 2.43809375 15.07524183 +Pt 7.24424976 2.43016556 15.07686374 +Pt 2.87237609 4.95989063 14.90510918 +Pt 5.72304312 5.05444098 15.07326876 +Pt 8.58620972 4.95868342 14.89991301 +O 5.77897881 3.27451028 17.48601046 +N 5.74144859 3.3050866 16.0764453 +H 5.00278201 3.79755158 17.77135226 +""", +) + + +entry( + index = 1016, + label = "NN=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {8,S} {9,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,D} {4,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.65628,0.0612969,-8.1791e-05,6.01196e-08,-1.78935e-11,-5058.83,36.001], Tmin=(298.15,'K'), Tmax=(804.421,'K')), NASAPolynomial(coeffs=[4.57431,0.0253445,-1.47545e-05,4.56593e-09,-6.29376e-13,-6222.18,2.69076], Tmin=(804.421,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-42.7616,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215445,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.432301246626906 [kcal/mol] +Sf298: 71.53494012505364 [cal/(mol-K)] +O 10.02694374 10.49708554 10.49708554 +N 14.50553228 11.66766389 11.66766389 +N 13.20964581 11.94594711 11.94594711 +C 12.34201521 10.98203552 10.98203552 +C 10.92931428 11.32574388 11.32574388 +H 12.61887661 9.93219169 9.93219169 +H 10.72899088 12.40800956 12.40800956 +H 14.84039358 10.71138809 10.71138809 +H 15.13114648 12.39843679 12.39843679 +""", +) + + +entry( + index = 1017, + label = "ON=C", + molecule = """ +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76004,0.0398085,-5.41106e-05,4.0004e-08,-1.18739e-11,-349.902,30.719], Tmin=(298.15,'K'), Tmax=(810.402,'K')), NASAPolynomial(coeffs=[3.19136,0.0153697,-8.87696e-06,2.79391e-09,-3.95216e-13,-1152.44,7.87216], Tmin=(810.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-3.38991,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137862,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.9720440329696882 [kcal/mol] +Sf298: 60.57338300903291 [cal/(mol-K)] +O 13.28813686 10.0748037 10.0748037 +N 11.9345481 9.96155407 9.96155407 +C 11.09947212 10.41552302 10.41552302 +H 10.05083873 10.32378031 10.32378031 +H 11.38376458 10.87782498 10.87782498 +H 13.36863737 10.49800684 10.49800684 +""", +) + + +entry( + index = 1018, + label = "CCOC=C=O", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.70422,0.0755313,-9.10497e-05,6.25382e-08,-1.77825e-11,-28651.6,41.9952], Tmin=(298.15,'K'), Tmax=(828.051,'K')), NASAPolynomial(coeffs=[4.24493,0.0371347,-2.14999e-05,6.54725e-09,-8.79228e-13,-29968.2,5.14447], Tmin=(828.051,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-239.481,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00292996,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.833374779200675 [kcal/mol] +Sf298: 79.23806912586988 [cal/(mol-K)] +O 12.80003143 10.31840761 10.31840761 +O 15.45820957 12.44457255 12.44457255 +C 11.45174389 10.81797698 10.81797698 +C 11.24418847 12.22628115 12.22628115 +C 13.75962953 10.85504841 10.85504841 +C 14.64927391 11.71357969 11.71357969 +H 10.81693969 10.10142407 10.10142407 +H 11.22729223 10.76128229 10.76128229 +H 11.45353186 12.26820677 12.26820677 +H 10.20685136 12.53113047 12.53113047 +H 11.88757948 12.94285594 12.94285594 +H 13.80301491 10.53779545 10.53779545 +""", +) + + +entry( + index = 1019, + label = "CNC=CC", + molecule = """ +1 N u0 p1 c0 {2,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.28556,0.0722802,-7.01584e-05,4.09983e-08,-1.03987e-11,2642.57,44.4161], Tmin=(298.15,'K'), Tmax=(890.868,'K')), NASAPolynomial(coeffs=[1.68532,0.0454677,-2.50073e-05,7.20609e-09,-9.14583e-13,1578.85,16.3008], Tmin=(890.868,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(20.0691,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344657,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 8.012256720187471 [kcal/mol] +Sf298: 77.03678909203207 [cal/(mol-K)] +N 13.7861026 10.7233246 10.7233246 +C 15.07484112 11.28114663 11.28114663 +C 10.71145092 10.88529115 10.88529115 +C 11.52095191 10.40341381 10.40341381 +C 12.8648236 10.384225 10.384225 +H 14.9957333 12.26592629 12.26592629 +H 15.71383411 11.37779192 11.37779192 +H 15.56394025 10.5993647 10.5993647 +H 9.85031762 11.46989446 11.46989446 +H 10.31491694 10.05606352 10.05606352 +H 11.2844925 11.52313303 11.52313303 +H 13.38265059 11.1900903 11.1900903 +H 10.97084393 10.01547685 10.01547685 +H 13.33148917 10.01320577 10.01320577 +""", +) + + +entry( + index = 1020, + label = "O=CCOO", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.60248,0.0636035,-8.71748e-05,6.52379e-08,-1.9693e-11,-34607.3,36.8895], Tmin=(298.15,'K'), Tmax=(795.367,'K')), NASAPolynomial(coeffs=[5.0254,0.0252437,-1.48346e-05,4.60596e-09,-6.36029e-13,-35820.7,1.83544], Tmin=(795.367,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-288.332,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215399,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -65.99179266128567 [kcal/mol] +Sf298: 74.88324097921246 [cal/(mol-K)] +O 12.98583099 11.7130971 11.7130971 +O 14.28362288 11.13459877 11.13459877 +O 10.39895976 12.20961011 12.20961011 +C 12.08096203 10.62769501 10.62769501 +C 10.70619202 11.08818546 11.08818546 +H 11.98443878 10.18327603 10.18327603 +H 12.40397523 9.82740814 9.82740814 +H 9.96559472 10.2563644 10.2563644 +H 14.86148903 11.55073444 11.55073444 +""", +) + + +entry( + index = 1021, + label = "CN=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.52542,0.0692434,-7.91149e-05,5.31075e-08,-1.49596e-11,-24712,40.7188], Tmin=(298.15,'K'), Tmax=(831.695,'K')), NASAPolynomial(coeffs=[3.26656,0.0365781,-2.02023e-05,5.88517e-09,-7.65177e-13,-25841.7,9.20297], Tmin=(831.695,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-206.742,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292968,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.2784704721948 [kcal/mol] +Sf298: 75.9009015378364 [cal/(mol-K)] +O 13.49560847 13.26702819 13.26702819 +N 11.54554284 12.10488445 12.10488445 +C 13.74440737 10.90954473 10.90954473 +C 10.76708508 10.87632303 10.87632303 +C 12.80828191 12.07842243 12.07842243 +H 13.30457618 10.15456427 10.15456427 +H 13.95367986 10.44149852 10.44149852 +H 14.6880464 11.24601449 11.24601449 +H 9.93677654 10.98550572 10.98550572 +H 10.3303753 10.71542053 10.71542053 +H 11.32909614 9.97687098 9.97687098 +H 12.82530679 13.95724872 13.95724872 +""", +) + + +entry( + index = 1022, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50039,0.0507211,-6.33177e-05,4.40942e-08,-1.25474e-11,-55853.6,35.7722], Tmin=(298.15,'K'), Tmax=(833.152,'K')), NASAPolynomial(coeffs=[3.26211,0.0230543,-1.3505e-05,4.23421e-09,-5.86413e-13,-56813.8,9.0235], Tmin=(833.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.946834524328 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 1023, + label = "O=NNN=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,D} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.16916,0.0563913,-9.6832e-05,8.25522e-08,-2.72889e-11,13843.6,30.0943], Tmin=(298.15,'K'), Tmax=(744.054,'K')), NASAPolynomial(coeffs=[7.08584,0.012012,-7.36241e-06,2.38653e-09,-3.52936e-13,12615.2,-7.29063], Tmin=(744.054,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(115.557,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137865,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 30.394052937898916 [kcal/mol] +Sf298: 72.75749117379773 [cal/(mol-K)] +O 10.20524925 12.96821113 12.96821113 +O 12.79290609 12.2239517 12.2239517 +N 11.12748789 10.91996839 10.91996839 +N 9.96817704 11.79108304 11.79108304 +N 12.37610371 11.09825231 11.09825231 +H 10.81621497 9.96179216 9.96179216 +""", +) + + +entry( + index = 1024, + label = "CCNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {11,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.47836,0.065742,-7.52943e-05,4.95297e-08,-1.35927e-11,-1817.13,40.9432], Tmin=(298.15,'K'), Tmax=(850.412,'K')), NASAPolynomial(coeffs=[3.20259,0.0343144,-1.98555e-05,6.06517e-09,-8.1402e-13,-2953.33,9.79467], Tmin=(850.412,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-16.4359,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267132,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.0085729898174074 [kcal/mol] +Sf298: 75.08594993500051 [cal/(mol-K)] +O 13.91813581 10.16933486 10.16933486 +N 12.79128644 12.0296278 12.0296278 +N 13.87984453 11.35652403 11.35652403 +C 11.71432407 11.47631254 11.47631254 +C 10.64210747 10.74418517 10.74418517 +H 12.17875325 10.79367274 10.79367274 +H 11.28210826 12.31382617 12.31382617 +H 9.86664494 10.36939339 10.36939339 +H 11.07412847 9.89868663 9.89868663 +H 10.17340265 11.41277306 11.41277306 +H 12.79294703 12.9962247 12.9962247 +""", +) + + +entry( + index = 1025, + label = "CON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.56367,0.048222,-7.0241e-05,5.64347e-08,-1.82006e-11,-17191.1,31.3113], Tmin=(298.15,'K'), Tmax=(753.402,'K')), NASAPolynomial(coeffs=[4.19513,0.0176459,-9.36241e-06,2.56265e-09,-3.23624e-13,-18058.8,5.15925], Tmin=(753.402,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-143.039,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163757,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.86051256994361 [kcal/mol] +Sf298: 67.79584492793789 [cal/(mol-K)] +O 11.93728665 9.81987517 9.81987517 +O 13.47883306 11.41534745 11.41534745 +N 13.33189749 10.24378003 10.24378003 +C 10.96992314 10.88915813 10.88915813 +H 11.1210084 11.60624913 11.60624913 +H 11.04186522 11.40671242 11.40671242 +H 10.00526684 10.39779503 10.39779503 +""", +) + + +entry( + index = 1026, + label = "C=CCC(C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-6.13308,0.090138,-7.74486e-05,3.8779e-08,-8.47092e-12,-5296.82,52.3905], Tmin=(298.15,'K'), Tmax=(996.581,'K')), NASAPolynomial(coeffs=[0.991691,0.061552,-3.44388e-05,1.00183e-08,-1.25883e-12,-6717.45,18.0392], Tmin=(996.581,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-47.1869,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00448117,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.418023720151176 [kcal/mol] +Sf298: 81.86766104253563 [cal/(mol-K)] +C 11.84031942 12.2166442 12.2166442 +C 13.14326472 11.94925549 11.94925549 +C 10.99953778 10.94716102 10.94716102 +C 11.01262238 13.31022259 13.31022259 +C 14.12982955 11.04182887 11.04182887 +C 15.34963991 11.40689047 11.40689047 +H 12.13543157 12.58824695 12.58824695 +H 13.62937143 12.90750427 12.90750427 +H 12.86191488 11.51692587 11.51692587 +H 10.71325668 10.51570577 10.51570577 +H 10.08053755 11.17607043 11.17607043 +H 11.53634592 10.18305435 10.18305435 +H 11.58528324 14.23507111 14.23507111 +H 10.70081796 12.99123122 12.99123122 +H 10.11042772 13.53809025 13.53809025 +H 13.81034945 10.01611213 10.01611213 +H 15.71855168 12.41583566 12.41583566 +H 16.01998944 10.71209909 10.71209909 +""", +) + + +entry( + index = 1027, + label = "C=CC=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.25052,0.0862817,-8.47602e-05,4.90029e-08,-1.21707e-11,1979.86,48.3778], Tmin=(298.15,'K'), Tmax=(908.986,'K')), NASAPolynomial(coeffs=[2.26113,0.0532282,-3.02185e-05,9.0029e-09,-1.17e-12,614.199,12.8548], Tmin=(908.986,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.0655,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039643,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.133062102836433 [kcal/mol] +Sf298: 81.12129079927594 [cal/(mol-K)] +C 10.87733171 11.89637129 11.89637129 +C 11.54741192 14.30670997 14.30670997 +C 11.9792208 12.86924926 12.86924926 +C 13.27730665 12.52963698 12.52963698 +C 13.8697608 11.21363692 11.21363692 +C 15.18492432 10.96480133 10.96480133 +H 10.38798409 12.18331822 12.18331822 +H 11.22002196 10.86867288 10.86867288 +H 10.09875048 11.91981186 11.91981186 +H 12.38612883 14.96541363 14.96541363 +H 10.78571377 14.43713999 14.43713999 +H 11.09203196 14.64703818 14.64703818 +H 13.21309422 10.37518272 10.37518272 +H 13.9797001 13.33009212 13.33009212 +H 15.89706021 11.75653763 11.75653763 +H 15.58152831 9.9640518 9.9640518 +""", +) + + +entry( + index = 1028, + label = "C=CNN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.12731,0.0634939,-8.27472e-05,5.80648e-08,-1.64317e-11,8829.55,39.1686], Tmin=(298.15,'K'), Tmax=(840.489,'K')), NASAPolynomial(coeffs=[4.66857,0.0263835,-1.65015e-05,5.50696e-09,-7.94912e-13,7519.39,2.91457], Tmin=(840.489,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(72.3589,'kJ/mol'), Cp0=(0.000344988,'J/(mol*K)'), CpInf=(0.00215405,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.058244452324132 [kcal/mol] +Sf298: 73.68338581389331 [cal/(mol-K)] +O 9.94905659 10.7875314 10.7875314 +N 11.79838569 11.91328881 11.91328881 +N 10.42610685 11.89089752 11.89089752 +C 12.66797832 10.83330376 10.83330376 +C 13.99897366 10.93218435 10.93218435 +H 12.15665393 9.90467281 9.90467281 +H 12.14277128 12.84153148 12.84153148 +H 14.61654253 10.05464649 10.05464649 +H 14.49783856 11.87142959 11.87142959 +""", +) + + +entry( + index = 1029, + label = "CC(C)OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.20966,0.0869799,-8.66616e-05,5.08371e-08,-1.27922e-11,-51452.7,48.9436], Tmin=(298.15,'K'), Tmax=(900.219,'K')), NASAPolynomial(coeffs=[2.42346,0.0530627,-3.01458e-05,8.98317e-09,-1.16879e-12,-52827,12.9206], Tmin=(900.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-430.137,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396365,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.98936184885217 [kcal/mol] +Sf298: 82.98358968563528 [cal/(mol-K)] +O 13.17012334 12.47385707 12.47385707 +O 15.4627545 12.70181344 12.70181344 +C 11.97734956 12.24108884 12.24108884 +C 10.91194952 13.17491788 13.17491788 +C 11.54684472 10.7732354 10.7732354 +C 14.38456465 12.01816475 12.01816475 +H 12.1915104 12.51966753 12.51966753 +H 11.2423071 14.21325572 14.21325572 +H 9.98284058 13.07175712 13.07175712 +H 10.70877049 12.93458336 12.93458336 +H 10.64347556 10.62530075 10.62530075 +H 12.32004051 10.11512346 10.11512346 +H 11.33713186 10.4714464 10.4714464 +H 14.56650442 10.9590148 10.9590148 +H 14.33836353 12.17896311 12.17896311 +H 15.30177235 13.65036766 13.65036766 +""", +) + + +entry( + index = 1030, + label = "C=COOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {9,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28339,0.0873021,-0.000136605,1.16941e-07,-3.96435e-11,-37225.4,39.006], Tmin=(298.15,'K'), Tmax=(726.004,'K')), NASAPolynomial(coeffs=[8.65782,0.0270219,-1.2063e-05,2.58143e-09,-2.64597e-13,-38814.1,-10.2759], Tmin=(726.004,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-309.246,'kJ/mol'), Cp0=(0.00034554,'J/(mol*K)'), CpInf=(0.00293052,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -69.59697770830697 [kcal/mol] +Sf298: 93.20243788841631 [cal/(mol-K)] +O 14.45970857 12.745678 12.745678 +O 9.38911388 11.25248808 11.25248808 +C 15.0215783 12.2433905 12.2433905 +C 10.30155506 11.68970182 11.68970182 +C 15.62962835 11.67187693 11.67187693 +C 11.63066215 11.01170346 11.01170346 +H 12.42429084 11.66758963 11.66758963 +H 10.19005933 12.66188584 12.66188584 +H 15.583354 10.59875725 10.59875725 +H 16.19764444 12.27021554 12.27021554 +H 11.82260843 10.87159221 10.87159221 +H 11.65870692 10.05656973 10.05656973 +""", +) + + +entry( + index = 1031, + label = "O=CC=CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 C u0 p0 c0 {3,D} {6,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 C u0 p0 c0 {2,D} {4,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.03815,0.0665727,-8.34787e-05,5.87005e-08,-1.70059e-11,-27096.3,39.7447], Tmin=(298.15,'K'), Tmax=(814.519,'K')), NASAPolynomial(coeffs=[4.09807,0.0315295,-1.89475e-05,5.88591e-09,-7.96445e-13,-28258.9,6.78021], Tmin=(814.519,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-226.199,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241212,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.02026962480694 [kcal/mol] +Sf298: 77.60510799598708 [cal/(mol-K)] +O 11.10947321 13.2075739 13.2075739 +O 13.54478954 13.31524023 13.31524023 +C 11.5431069 10.99548402 10.99548402 +C 12.68312071 11.0494542 11.0494542 +C 10.80211807 12.04122357 12.04122357 +C 13.61848087 12.17211957 12.17211957 +H 11.04417377 10.02904127 10.02904127 +H 12.99053135 10.12143755 10.12143755 +H 9.87110283 11.64286639 11.64286639 +H 14.45517995 11.86216937 11.86216937 +""", +) + + +entry( + index = 1032, + label = "OC(=O)C=N", + molecule = """ +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8733,0.0579183,-7.61172e-05,5.32344e-08,-1.49716e-11,-40143.6,37.5956], Tmin=(298.15,'K'), Tmax=(844.957,'K')), NASAPolynomial(coeffs=[4.36676,0.0236397,-1.52566e-05,5.20953e-09,-7.60546e-13,-41367,3.88718], Tmin=(844.957,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-334.752,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189568,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -77.50442151519714 [kcal/mol] +Sf298: 70.63750917407272 [cal/(mol-K)] +O 14.05880483 10.42224232 10.42224232 +O 13.69242153 11.57895642 11.57895642 +N 10.98527027 11.82166259 11.82166259 +C 11.87968343 11.24197273 11.24197273 +C 13.28287818 11.13161938 11.13161938 +H 11.72932897 10.79362532 10.79362532 +H 10.08962739 11.81328145 11.81328145 +H 14.94882955 10.36258759 10.36258759 +""", +) + + +entry( + index = 1033, + label = "NN=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 N u0 p1 c0 {1,S} {4,D} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.24931,0.0554404,-7.86124e-05,6.03466e-08,-1.84619e-11,28203.1,33.1001], Tmin=(298.15,'K'), Tmax=(792.912,'K')), NASAPolynomial(coeffs=[4.86971,0.0195274,-1.06743e-05,3.22582e-09,-4.52218e-13,27074.2,0.406768], Tmin=(792.912,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(234.005,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189554,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 58.44644335607786 [kcal/mol] +Sf298: 67.19176506357817 [cal/(mol-K)] +N 10.42649487 11.00866571 11.00866571 +N 11.65750803 10.52891452 10.52891452 +C 13.92645156 10.9804209 10.9804209 +C 12.72443045 10.77347347 10.77347347 +H 14.38697825 10.26735095 10.26735095 +H 14.48341386 11.87328529 11.87328529 +H 10.42008322 11.07345709 11.07345709 +H 9.70873225 10.36486107 10.36486107 +""", +) + + +entry( + index = 1034, + label = "CC=CC=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 C u0 p0 c0 {4,D} {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.23883,0.0843489,-7.99104e-05,4.46894e-08,-1.08259e-11,1561.26,48.7628], Tmin=(298.15,'K'), Tmax=(922.107,'K')), NASAPolynomial(coeffs=[1.75243,0.0540255,-3.05894e-05,9.0359e-09,-1.16086e-12,271.75,15.6], Tmin=(922.107,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(10.5331,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0039641,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.206951665526866 [kcal/mol] +Sf298: 81.23162788784667 [cal/(mol-K)] +C 16.8687694 10.76020058 10.76020058 +C 10.52173842 11.00584458 11.00584458 +C 15.41514416 10.61462567 10.61462567 +C 11.96032448 11.10992929 11.10992929 +C 14.39235616 10.88515952 10.88515952 +C 12.99441411 10.75973478 10.75973478 +H 17.36137959 11.45179897 11.45179897 +H 17.01766021 11.13302085 11.13302085 +H 17.39782466 9.80527491 9.80527491 +H 9.96090421 10.3726384 10.3726384 +H 10.41458938 10.58881599 10.58881599 +H 10.03628694 11.98781335 11.98781335 +H 15.1882123 10.25795851 10.25795851 +H 12.16712907 11.50519069 11.50519069 +H 14.61224745 11.2467752 11.2467752 +H 12.78849569 10.37133611 10.37133611 +""", +) + + +entry( + index = 1035, + label = "NNCO", + molecule = """ +1 O u0 p2 c0 {4,S} {10,S} +2 N u0 p1 c0 {3,S} {4,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.06639,0.0598335,-7.21012e-05,4.95122e-08,-1.39763e-11,-9203.87,38.1841], Tmin=(298.15,'K'), Tmax=(839.13,'K')), NASAPolynomial(coeffs=[3.53745,0.028352,-1.5822e-05,4.7969e-09,-6.53459e-13,-10312.1,7.4831], Tmin=(839.13,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-77.6351,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241287,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.909363105364626 [kcal/mol] +Sf298: 71.04812797511528 [cal/(mol-K)] +O 10.88001387 11.23709817 11.23709817 +N 12.12468385 12.06543695 12.06543695 +N 13.36967402 11.36119165 11.36119165 +C 10.94356613 11.32274297 11.32274297 +H 10.08166515 11.87487154 11.87487154 +H 10.93797833 10.29772782 10.29772782 +H 12.04723217 12.46473854 12.46473854 +H 13.63321316 11.36237634 11.36237634 +H 13.24623294 10.38037566 10.38037566 +H 10.43034968 10.41498175 10.41498175 +""", +) + + +entry( + index = 1036, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 1037, + label = "C=C(C)OC", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.08833,0.0709163,-7.3101e-05,4.45335e-08,-1.15835e-11,-20419.5,42.8642], Tmin=(298.15,'K'), Tmax=(879.645,'K')), NASAPolynomial(coeffs=[2.30361,0.0418499,-2.35353e-05,6.96806e-09,-9.07021e-13,-21544,12.8466], Tmin=(879.645,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-171.529,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318836,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -37.85923121631981 [kcal/mol] +Sf298: 75.17565655455758 [cal/(mol-K)] +O 12.05677265 10.97891078 10.97891078 +C 14.36282437 11.1353494 11.1353494 +C 10.6794474 11.32224913 11.32224913 +C 12.97997749 11.58646599 11.58646599 +C 12.6968041 12.46296896 12.46296896 +H 14.44989147 10.05028892 10.05028892 +H 15.10505645 11.61115263 11.61115263 +H 14.57944232 11.38573752 11.38573752 +H 10.52466203 12.39771518 12.39771518 +H 10.12999038 10.77508698 10.77508698 +H 10.33014682 11.02555415 11.02555415 +H 13.50510002 12.89002876 12.89002876 +H 11.69513742 12.77814495 12.77814495 +""", +) + + +entry( + index = 1038, + label = "CN=NC=N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07218,0.0617862,-7.37417e-05,5.01895e-08,-1.41681e-11,27656,38.9486], Tmin=(298.15,'K'), Tmax=(832.29,'K')), NASAPolynomial(coeffs=[3.37048,0.0308192,-1.79251e-05,5.47523e-09,-7.35492e-13,26583.7,9.04987], Tmin=(832.29,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(228.877,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241262,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 57.48131842456539 [kcal/mol] +Sf298: 73.52435840549161 [cal/(mol-K)] +N 13.7354098 11.21755715 11.21755715 +N 13.05014255 11.44222429 11.44222429 +N 10.97560615 10.56383147 10.56383147 +C 15.16251387 11.05180674 11.05180674 +C 11.64287532 11.53857008 11.53857008 +H 15.71157051 11.77782877 11.77782877 +H 15.38911667 11.16818858 11.16818858 +H 15.44807947 10.05756378 10.05756378 +H 11.23794545 12.47310219 12.47310219 +H 9.97648232 10.77647806 10.77647806 +""", +) + + +entry( + index = 1039, + label = "COC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.8963,0.0597011,-7.54347e-05,5.26667e-08,-1.50015e-11,-76171.6,38.2522], Tmin=(298.15,'K'), Tmax=(831.578,'K')), NASAPolynomial(coeffs=[3.93455,0.0268449,-1.61707e-05,5.15695e-09,-7.18918e-13,-77307.7,6.55687], Tmin=(831.578,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-634.285,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215414,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -148.94601508701186 [kcal/mol] +Sf298: 72.78772550297073 [cal/(mol-K)] +O 12.08846941 11.8744315 11.8744315 +O 14.25547156 11.65962534 11.65962534 +O 13.06453732 9.92508897 9.92508897 +C 10.79182804 11.36365633 11.36365633 +C 13.11854622 11.03915803 11.03915803 +H 10.77088094 11.21221496 11.21221496 +H 10.0847016 12.13348135 12.13348135 +H 10.57866464 10.4240693 10.4240693 +H 14.9737423 11.03245075 11.03245075 +""", +) + + +entry( + index = 1040, + label = "C=COC=CC", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.77476,0.0825435,-8.92754e-05,5.52819e-08,-1.43637e-11,-10608.3,46.5972], Tmin=(298.15,'K'), Tmax=(886.492,'K')), NASAPolynomial(coeffs=[3.39901,0.0456607,-2.68649e-05,8.34558e-09,-1.12661e-12,-12057.4,8.14862], Tmin=(886.492,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.2491,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344617,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.986877425687425 [kcal/mol] +Sf298: 80.45851986179643 [cal/(mol-K)] +O 14.29665746 11.53141384 11.53141384 +C 10.56440733 11.22109308 11.22109308 +C 11.93886364 11.67269794 11.67269794 +C 13.0569299 11.05316456 11.05316456 +C 15.40908475 10.85535011 10.85535011 +C 16.6372046 11.27313619 11.27313619 +H 10.5949348 10.33745204 10.33745204 +H 9.95630093 10.97900494 10.97900494 +H 10.03374511 12.00987427 12.00987427 +H 12.02618631 12.56278564 12.56278564 +H 15.21105805 9.96739233 9.96739233 +H 13.07054426 10.15745909 10.15745909 +H 16.80561402 12.1647357 12.1647357 +H 17.49060273 10.71551259 10.71551259 +""", +) + + +entry( + index = 1041, + label = "CCCC(C)O", + molecule = """ +1 O u0 p2 c0 {2,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.94899,0.0919152,-8.31526e-05,4.44093e-08,-1.03275e-11,-35455.6,52.0322], Tmin=(298.15,'K'), Tmax=(950.793,'K')), NASAPolynomial(coeffs=[1.45483,0.0607646,-3.40043e-05,9.94509e-09,-1.26474e-12,-36863.4,16.6872], Tmin=(950.793,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-297.697,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00448165,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.16352687960097 [kcal/mol] +Sf298: 83.88039100064422 [cal/(mol-K)] +O 11.83082864 10.9668753 10.9668753 +C 11.95892081 11.10891486 11.10891486 +C 12.95077649 12.2508186 12.2508186 +C 14.36576589 12.02169498 12.02169498 +C 10.6013669 11.37939684 11.37939684 +C 15.16706799 10.93222743 10.93222743 +H 12.3673521 10.17660677 10.17660677 +H 14.2955105 11.78496769 11.78496769 +H 14.9130088 12.96805667 12.96805667 +H 13.0031354 12.43928443 12.43928443 +H 12.5280401 13.1526109 13.1526109 +H 15.26775891 11.15715136 11.15715136 +H 16.1734033 10.85050878 10.85050878 +H 14.69569443 9.95088357 9.95088357 +H 10.69849886 11.45577769 11.45577769 +H 10.17450697 12.31210122 12.31210122 +H 9.8975596 10.56930636 10.56930636 +H 11.19524588 10.26196351 10.26196351 +""", +) + + +entry( + index = 1042, + label = "C=C(C)CO", + molecule = """ +1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.19853,0.073754,-7.94015e-05,4.97132e-08,-1.3111e-11,-20775.1,43.7422], Tmin=(298.15,'K'), Tmax=(876.015,'K')), NASAPolynomial(coeffs=[2.96432,0.0410437,-2.3385e-05,7.07848e-09,-9.42317e-13,-22029.9,10.1346], Tmin=(876.015,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.5,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318792,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.472343427854554 [kcal/mol] +Sf298: 76.88214724977271 [cal/(mol-K)] +O 13.77261176 11.15028142 11.15028142 +C 12.82128197 12.09038942 12.09038942 +C 10.71031577 10.92142837 10.92142837 +C 11.53629522 12.17804752 12.17804752 +C 11.15675957 13.32820286 13.32820286 +H 12.59872287 11.82692132 11.82692132 +H 13.33495764 13.0521175 13.0521175 +H 10.48411636 10.54147595 10.54147595 +H 9.76823668 11.09298276 11.09298276 +H 11.24563277 10.12722228 10.12722228 +H 11.7672658 14.22120356 14.22120356 +H 10.22183603 13.41732898 13.41732898 +H 13.46649389 10.25533709 10.25533709 +""", +) + + +entry( + index = 1043, + label = "NNC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {5,S} +2 N u0 p1 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.25556,0.0595324,-6.96909e-05,4.62202e-08,-1.26148e-11,18463.3,38.2371], Tmin=(298.15,'K'), Tmax=(862.337,'K')), NASAPolynomial(coeffs=[3.32367,0.0290142,-1.66058e-05,5.18046e-09,-7.16909e-13,17328.6,7.47058], Tmin=(862.337,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(152.221,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 38.9630213674521 [kcal/mol] +Sf298: 68.99370161367567 [cal/(mol-K)] +N 13.10248852 10.9363997 10.9363997 +N 14.37275136 10.75273576 10.75273576 +C 12.05269873 11.47293347 11.47293347 +C 10.76938282 11.08831875 11.08831875 +H 12.85747737 10.08920085 10.08920085 +H 12.35452304 12.30787395 12.30787395 +H 14.24044397 10.55146669 10.55146669 +H 14.88855182 11.62440085 11.62440085 +H 10.45007743 10.25313331 10.25313331 +H 10.00538008 11.63639005 11.63639005 +""", +) + + +entry( + index = 1044, + label = "CNOC=C", + molecule = """ +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.08588,0.0705004,-7.70704e-05,4.8059e-08,-1.2521e-11,1589.45,43.5471], Tmin=(298.15,'K'), Tmax=(887.092,'K')), NASAPolynomial(coeffs=[3.07642,0.0382042,-2.24593e-05,7.01704e-09,-9.54346e-13,318.751,9.85133], Tmin=(887.092,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(11.4622,'kJ/mol'), Cp0=(0.000344729,'J/(mol*K)'), CpInf=(0.00292963,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.785219046517625 [kcal/mol] +Sf298: 76.02206433866938 [cal/(mol-K)] +O 12.92214722 10.03396277 10.03396277 +N 13.71355931 10.96701062 10.96701062 +C 14.98160203 11.13730702 11.13730702 +C 11.59421588 10.38024988 10.38024988 +C 10.95637837 11.3914082 11.3914082 +H 14.80780275 11.73044831 11.73044831 +H 15.64320727 11.69581547 11.69581547 +H 15.4606326 10.19122215 10.19122215 +H 13.88866806 10.40358477 10.40358477 +H 11.09188037 9.65781437 9.65781437 +H 11.45371545 12.10875267 12.10875267 +H 9.89388302 11.49463958 11.49463958 +""", +) + + +entry( + index = 1045, + label = "C=NC=C", + molecule = """ +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.95695,0.0517442,-5.63813e-05,3.52153e-08,-9.22499e-12,14695.3,37.0531], Tmin=(298.15,'K'), Tmax=(880.856,'K')), NASAPolynomial(coeffs=[2.17692,0.0284308,-1.66805e-05,5.16774e-09,-6.96917e-13,13790.9,12.9366], Tmin=(880.856,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(120.935,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215469,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 31.158286802323286 [kcal/mol] +Sf298: 66.40431286205832 [cal/(mol-K)] +N 13.29604783 11.93831231 11.93831231 +C 12.12859231 11.16789978 11.16789978 +C 10.91915967 11.74072393 11.74072393 +C 14.42168273 11.33526118 11.33526118 +H 12.23550014 10.08372182 10.08372182 +H 10.82284288 12.81413306 12.81413306 +H 10.01825685 11.14615635 11.14615635 +H 15.33774389 11.91552313 11.91552313 +H 14.51989279 10.24797599 10.24797599 +""", +) + + +entry( + index = 1046, + label = "N=NC#N", + molecule = """ +1 N u0 p1 c0 {2,D} {4,S} +2 N u0 p1 c0 {1,D} {5,S} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.695699,0.0398793,-6.7733e-05,5.96522e-08,-2.0538e-11,40413.7,26.9511], Tmin=(298.15,'K'), Tmax=(716.303,'K')), NASAPolynomial(coeffs=[4.67324,0.00989796,-4.94943e-06,1.21919e-09,-1.44035e-13,39644.6,2.84042], Tmin=(716.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(336.427,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0011203,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 82.44444595560513 [kcal/mol] +Sf298: 64.28590384162487 [cal/(mol-K)] +N 11.14038096 10.05687921 10.05687921 +N 10.05157312 10.41775332 10.41775332 +N 13.32043291 11.32493682 11.32493682 +C 12.2722795 10.80734359 10.80734359 +H 10.15491786 11.30867436 11.30867436 +""", +) + + +entry( + index = 1047, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.33067,0.0177962,-3.78865e-05,4.04724e-08,-1.67539e-11,6665.83,-6.66706], Tmin=(298.15,'K'), Tmax=(595.926,'K')), NASAPolynomial(coeffs=[3.43069,0.00370068,-2.40752e-06,7.8263e-10,-1.03748e-13,6415.53,-15.7114], Tmin=(595.926,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(56.7179,'kJ/mol'), Cp0=(0.000908241,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 15.08343204862942 [kcal/mol] +Sf298: 9.655690984591377 [cal/(mol-K)] +38 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00049419 1.63431706 12.58173051 +Pt 2.83168029 1.6343822 12.5819005 +Pt 5.66260659 1.634515 12.59077722 +Pt 1.41565022 4.08717676 12.58180655 +Pt 4.26380041 4.09640816 12.63778905 +Pt 7.0612966 4.09630447 12.63762461 +Pt 2.83122255 6.53851648 12.59067671 +Pt 5.6624273 6.51892597 12.63772347 +Pt 8.49389834 6.53845776 12.59080116 +Pt -0.00938464 0.02037908 14.91647569 +Pt 2.84054567 0.02043345 14.91668842 +Pt 5.66259637 -7.084e-05 14.92203902 +Pt 1.41561852 2.45199835 14.91770152 +Pt 4.23386853 2.43369335 14.91671583 +Pt 7.09121449 2.43360031 14.91654788 +Pt 2.80895069 4.90184536 14.91663806 +Pt 5.66250222 4.90390296 15.0881204 +Pt 8.51623157 4.90173856 14.91669132 +N 5.66255976 4.90388813 18.18932119 +C 5.66256819 4.90387625 17.01570433 +""", +) + + +entry( + index = 1048, + label = "C=C=COC=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u0 p0 c0 {6,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.38254,0.071459,-9.33882e-05,6.60861e-08,-1.89259e-11,-24120.6,39.9176], Tmin=(298.15,'K'), Tmax=(829.785,'K')), NASAPolynomial(coeffs=[5.17229,0.0302204,-1.88415e-05,6.19397e-09,-8.81517e-13,-25540.3,0.24175], Tmin=(829.785,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-201.617,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241315,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.02624259825297 [kcal/mol] +Sf298: 76.19108404412063 [cal/(mol-K)] +O 11.83255317 12.09644378 12.09644378 +O 10.5034558 10.32719813 10.32719813 +C 12.99268375 11.29596446 11.29596446 +C 10.65321945 11.48799565 11.48799565 +C 15.3327999 12.32383775 12.32383775 +C 14.15365991 11.82998847 11.82998847 +H 12.83376815 10.25337581 10.25337581 +H 9.85976837 12.24286766 12.24286766 +H 15.96748607 12.72184228 12.72184228 +H 15.72752286 12.35205426 12.35205426 +""", +) + + +entry( + index = 1049, + label = "CN=N", + molecule = """ +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.65552,0.0375292,-4.45365e-05,3.21815e-08,-9.79965e-12,18075.5,31.2173], Tmin=(298.15,'K'), Tmax=(779.573,'K')), NASAPolynomial(coeffs=[1.854,0.019523,-9.89224e-06,2.55658e-09,-2.99876e-13,17528.2,15.1596], Tmin=(779.573,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(149.818,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 37.586929225003374 [kcal/mol] +Sf298: 62.11290579510772 [cal/(mol-K)] +N 12.10132924 10.22510968 10.22510968 +N 12.91446405 10.67324791 10.67324791 +C 10.76763388 10.82770602 10.82770602 +H 10.71632184 11.56049768 11.56049768 +H 10.05458401 10.01573184 10.01573184 +H 10.52409171 11.28863357 11.28863357 +H 13.81157968 10.18879869 10.18879869 +""", +) + + +entry( + index = 1050, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.70141,0.0420128,-2.83622e-05,1.01183e-08,-1.46719e-12,-15808.1,14.2997], Tmin=(298.15,'K'), Tmax=(955.942,'K')), NASAPolynomial(coeffs=[-0.216451,0.0367749,-2.16742e-05,6.52183e-09,-8.05858e-13,-16136.6,6.96933], Tmin=(955.942,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-132.785,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Pt,facet = fcc111"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.173423870639066 [kcal/mol] +Sf298: 31.702719959330743 [cal/(mol-K)] +46 +Pt 0.0 0.0 8.0 +Pt 2.83125555 0.0 8.0 +Pt 5.6625111 -0.0 8.0 +Pt 1.41562778 2.45193923 8.0 +Pt 4.24688333 2.45193923 8.0 +Pt 7.07813888 2.45193923 8.0 +Pt 2.83125555 4.90387847 8.0 +Pt 5.6625111 4.90387847 8.0 +Pt 8.49376666 4.90387847 8.0 +Pt 1.41562778 0.81731308 10.31171048 +Pt 4.24688333 0.81731308 10.31171048 +Pt 7.07813888 0.81731308 10.31171048 +Pt 2.83125555 3.26925231 10.31171048 +Pt 5.6625111 3.26925231 10.31171048 +Pt 8.49376666 3.26925231 10.31171048 +Pt 4.24688333 5.72119154 10.31171048 +Pt 7.07813888 5.72119154 10.31171048 +Pt 9.90939443 5.72119154 10.31171048 +Pt -0.00667954 1.64126647 12.58830064 +Pt 2.82910085 1.63892785 12.57696932 +Pt 5.66084819 1.63951322 12.58371213 +Pt 1.39127055 4.10715675 12.64717173 +Pt 4.24352411 4.09141803 12.58411239 +Pt 7.09922633 4.1057479 12.65922255 +Pt 2.82425777 6.54014849 12.59255182 +Pt 5.65964812 6.53861979 12.58878806 +Pt 8.49323996 6.51599138 12.64846448 +Pt -0.01271331 0.01013371 14.90829347 +Pt 2.82582587 0.01493411 14.90078802 +Pt 5.65589432 0.01698057 14.92967138 +Pt 1.41300447 2.46294018 14.89851657 +Pt 4.23933111 2.46563366 14.91814004 +Pt 7.05955974 2.46212168 14.93013216 +Pt 2.82974471 4.91591272 14.93495953 +Pt 5.64637581 4.91066112 14.92982945 +Pt 8.48771757 4.91106147 15.24388954 +C 8.78696779 3.60270151 17.99251504 +C 7.47925902 5.76659033 17.99447613 +C 8.63128917 4.98674284 17.37900788 +H 8.93126487 3.72461001 19.07643681 +H 9.65799735 3.06618985 17.60807619 +H 7.89922069 2.98179017 17.84808983 +H 6.51879547 5.26132148 17.86243057 +H 7.66156892 5.85172362 19.07600092 +H 7.3982772 6.78215285 17.59915334 +H 9.56381382 5.55006362 17.48365365 + + The two lowest frequencies, 0.0 and 79.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 1051, + label = "C=C(C)OCC", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.29347,0.0874727,-8.73226e-05,5.10863e-08,-1.27811e-11,-23326.1,48.9566], Tmin=(298.15,'K'), Tmax=(906.098,'K')), NASAPolynomial(coeffs=[2.52083,0.0529749,-3.02109e-05,9.06444e-09,-1.18644e-12,-24742.1,12.028], Tmin=(906.098,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-196.343,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396364,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.11271157437823 [kcal/mol] +Sf298: 82.2986223793305 [cal/(mol-K)] +O 12.74440862 12.70738322 12.70738322 +C 11.53108099 12.10836227 12.10836227 +C 10.6431303 11.57369072 11.57369072 +C 14.93623607 12.74418075 12.74418075 +C 13.8068077 11.90071324 11.90071324 +C 13.86154051 10.56509632 10.56509632 +H 11.77917446 11.33472439 11.33472439 +H 11.03374915 12.92447711 12.92447711 +H 9.71786094 11.17605028 11.17605028 +H 10.38370996 12.3768541 12.3768541 +H 11.13309778 10.7782069 10.7782069 +H 14.62270722 13.30252662 13.30252662 +H 15.2401357 13.47391339 13.47391339 +H 15.79392611 12.12478977 12.12478977 +H 14.77056257 10.04992749 10.04992749 +H 13.04571387 9.96036966 9.96036966 +""", +) + + +entry( + index = 1052, + label = "N=CC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.85325,0.0444437,-5.77496e-05,4.24924e-08,-1.2825e-11,-9501.68,32.9188], Tmin=(298.15,'K'), Tmax=(790.183,'K')), NASAPolynomial(coeffs=[2.97533,0.0200007,-1.13493e-05,3.34489e-09,-4.39309e-13,-10264.8,10.7608], Tmin=(790.183,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-79.4539,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163711,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -16.915578423483463 [kcal/mol] +Sf298: 66.35314244517205 [cal/(mol-K)] +O 9.97505848 11.51172189 11.51172189 +N 13.19939962 11.05932211 11.05932211 +C 12.23694427 11.60213901 11.60213901 +C 10.88748371 10.97646262 10.97646262 +H 12.37353673 12.58965843 12.58965843 +H 10.77445025 9.97043811 9.97043811 +H 12.92187394 10.13720092 10.13720092 +""", +) + + +entry( + index = 1053, + label = "CC(=O)OC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p2 c0 {7,S} {11,S} +3 O u0 p2 c0 {6,D} +4 O u0 p2 c0 {7,D} +5 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {3,D} {5,S} +7 C u0 p0 c0 {1,S} {2,S} {4,D} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.86914,0.0826782,-0.000110561,7.88534e-08,-2.26238e-11,-100906,43.693], Tmin=(298.15,'K'), Tmax=(830.193,'K')), NASAPolynomial(coeffs=[6.38281,0.0332807,-2.13061e-05,7.17622e-09,-1.03844e-12,-102608,-3.8584], Tmin=(830.193,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-840.169,'kJ/mol'), Cp0=(0.000344829,'J/(mol*K)'), CpInf=(0.00267161,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -197.16715363872387 [kcal/mol] +Sf298: 83.52255909724661 [cal/(mol-K)] +O 13.12450391 10.91864816 10.91864816 +O 15.2738559 11.16915033 11.16915033 +O 12.3075054 11.82775663 11.82775663 +O 14.64656476 10.11017689 10.11017689 +C 10.75926222 11.05598165 11.05598165 +C 12.09129175 11.31970764 11.31970764 +C 14.38672902 10.68886754 10.68886754 +H 10.64060269 9.98426417 9.98426417 +H 10.70602183 11.55238116 11.55238116 +H 9.97097354 11.42112164 11.42112164 +H 16.15529727 10.93796796 10.93796796 +""", +) + + +entry( + index = 1054, + label = "ON=C(O)C", + molecule = """ +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.21366,0.0693046,-9.23026e-05,6.68208e-08,-1.94715e-11,-33843,38.4065], Tmin=(298.15,'K'), Tmax=(821.877,'K')), NASAPolynomial(coeffs=[5.32864,0.0277313,-1.64302e-05,5.2787e-09,-7.52092e-13,-35247.1,-1.12971], Tmin=(821.877,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-282.357,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0024129,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -64.41528883463664 [kcal/mol] +Sf298: 73.93082280214651 [cal/(mol-K)] +O 12.67985568 12.65744138 12.65744138 +O 10.72725938 11.07957233 11.07957233 +N 12.04264436 10.50206257 10.50206257 +C 14.38467693 11.05235757 11.05235757 +C 12.93558847 11.39118715 11.39118715 +H 14.50103477 10.0247566 10.0247566 +H 14.86837431 11.17379746 11.17379746 +H 14.87851767 11.72672625 11.72672625 +H 11.71446318 12.75444397 12.75444397 +H 10.15294894 10.32691751 10.32691751 +""", +) + + +entry( + index = 1055, + label = "CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.74994,0.0480577,-4.6783e-05,2.83417e-08,-7.49674e-12,-4432.74,35.8941], Tmin=(298.15,'K'), Tmax=(863.918,'K')), NASAPolynomial(coeffs=[1.13619,0.0300627,-1.55356e-05,4.22618e-09,-5.17494e-13,-5104.13,17.7146], Tmin=(863.918,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-38.0274,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241269,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.912888299784097 [kcal/mol] +Sf298: 64.99472028698295 [cal/(mol-K)] +N 10.14490041 10.8612605 10.8612605 +C 11.33027833 11.71217064 11.71217064 +C 12.68129575 10.98681843 10.98681843 +H 11.18739251 12.2680929 12.2680929 +H 11.33186947 12.45204732 12.45204732 +H 12.83698207 10.41416357 10.41416357 +H 12.73389928 10.29059732 10.29059732 +H 13.5083794 11.69714838 11.69714838 +H 10.08741282 10.16569884 10.16569884 +H 10.21997779 10.34613882 10.34613882 +""", +) + diff --git a/input/thermo/libraries/Incite_Ru0001_foundation_BEEF_vdW.py b/input/thermo/libraries/Incite_Ru0001_foundation_BEEF_vdW.py new file mode 100644 index 0000000000..0d2996b1f4 --- /dev/null +++ b/input/thermo/libraries/Incite_Ru0001_foundation_BEEF_vdW.py @@ -0,0 +1,7295 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Incite_Ru0001_foundation_BEEF_vdW" +shortDesc = u"INCITE Ru0001 BEEF-vdW data" +longDesc = u"""These calculations were generated and calculated based initially on calculations from https://doi.org/10.26434/chemrxiv.15000328/v2 +which generated a set of potential reactions and ran Pynta with the MACE multi-head v0 model on those reactions on Pt111 + +For this dataset we ran Pynta with the MACE multi-head v0 model on Ru0001 for the reactions that model succeeded on for Pt111 and then +optimized each successful configuration using Quantum Espresso at 5x5x1 k-points and 40 Ry ecutwfc""" +# + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Ru", + facet = "hcp0001", +) + +entry( + index = 0, + label = "C=C(C)C(C)=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4942,0.0818838,-9.0054e-05,5.74736e-08,-1.5437e-11,-22265.7,45.2241], Tmin=(298.15,'K'), Tmax=(862.225,'K')), NASAPolynomial(coeffs=[3.45761,0.0449877,-2.58554e-05,7.82717e-09,-1.03963e-12,-23636.7,8.04133], Tmin=(862.225,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-186.934,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344601,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.05067239831888 [kcal/mol] +Sf298: 80.48097514463839 [cal/(mol-K)] +O 13.7245517 10.31284127 10.31284127 +C 11.61890749 13.35314151 13.35314151 +C 14.49162488 12.51576889 12.51576889 +C 11.96652025 11.89603692 11.89603692 +C 13.41458042 11.46961674 11.46961674 +C 11.02268338 10.94907815 10.94907815 +H 14.43622847 13.30228581 13.30228581 +H 15.46865444 12.03947748 12.03947748 +H 14.35981125 13.00321349 13.00321349 +H 10.53699762 13.4877902 13.4877902 +H 12.01222972 13.9624789 13.9624789 +H 12.03329057 13.75884817 13.75884817 +H 11.29331234 9.91032357 9.91032357 +H 9.96945794 11.19435714 11.19435714 +""", +) + + +entry( + index = 1, + label = "CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.66497,0.0649362,-7.18736e-05,4.54408e-08,-1.20092e-11,-57597.5,41.7257], Tmin=(298.15,'K'), Tmax=(876.013,'K')), NASAPolynomial(coeffs=[2.89534,0.0349794,-2.05761e-05,6.40034e-09,-8.67124e-13,-58746.8,10.9447], Tmin=(876.013,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-480.416,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00267121,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -111.99188543488346 [kcal/mol] +Sf298: 74.28739898546552 [cal/(mol-K)] +O 14.1533814 10.40422484 10.40422484 +O 13.80372541 12.63817884 12.63817884 +C 12.15580883 11.12305481 11.12305481 +C 10.95869148 11.21294902 11.21294902 +C 13.43825429 11.50391149 11.50391149 +H 12.24172126 10.11571808 10.11571808 +H 12.01558168 11.8260414 11.8260414 +H 11.07627776 10.51885897 10.51885897 +H 10.86153742 12.22294912 12.22294912 +H 10.03633079 10.95987839 10.95987839 +H 14.93157832 10.74052817 10.74052817 +""", +) + + +entry( + index = 2, + label = "C=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,S} {14,S} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.24222,0.0861724,-9.47819e-05,5.79867e-08,-1.46669e-11,-43936.6,47.9725], Tmin=(298.15,'K'), Tmax=(912.942,'K')), NASAPolynomial(coeffs=[4.06521,0.045388,-2.77642e-05,9.04238e-09,-1.26258e-12,-45635.9,3.91823], Tmin=(912.942,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-367.684,'kJ/mol'), Cp0=(0.000344694,'J/(mol*K)'), CpInf=(0.00344676,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -84.2600201017977 [kcal/mol] +Sf298: 79.60848689756374 [cal/(mol-K)] +O 14.07602613 12.58579122 12.58579122 +O 11.51917583 13.23903167 13.23903167 +C 12.42987365 10.98204485 10.98204485 +C 13.89850841 11.38641513 11.38641513 +C 11.48525055 11.92400502 11.92400502 +C 10.62812001 11.53705613 11.53705613 +H 12.31573788 9.98362347 9.98362347 +H 12.16776337 10.91690106 10.91690106 +H 14.53680877 10.58633823 10.58633823 +H 14.17495997 11.58367671 11.58367671 +H 10.57665517 10.50099588 10.50099588 +H 9.96543312 12.2464931 12.2464931 +H 14.9433521 12.96450399 12.96450399 +H 12.31789774 13.37282278 13.37282278 +""", +) + + +entry( + index = 3, + label = "CC=CCN", + molecule = """ +1 N u0 p1 c0 {2,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.46375,0.0740133,-7.31879e-05,4.28974e-08,-1.07942e-11,3959.54,45.4926], Tmin=(298.15,'K'), Tmax=(901.706,'K')), NASAPolynomial(coeffs=[2.03404,0.0451888,-2.52377e-05,7.44588e-09,-9.6518e-13,2787.72,14.8169], Tmin=(901.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(30.9059,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344632,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 10.630702606139971 [kcal/mol] +Sf298: 77.94943489645816 [cal/(mol-K)] +N 14.69684482 10.42810851 10.42810851 +C 13.9339522 11.48961789 11.48961789 +C 10.85076513 11.42283796 11.42283796 +C 13.24047491 10.92721958 10.92721958 +C 11.92037696 10.90380845 10.90380845 +H 13.20844972 11.88744396 11.88744396 +H 14.57101555 12.33219379 12.33219379 +H 10.73576957 10.77169039 10.77169039 +H 11.07086865 12.42666571 12.42666571 +H 9.88461841 11.46194098 11.46194098 +H 13.89442818 10.50102903 10.50102903 +H 11.56552353 10.44964506 10.44964506 +H 15.2444049 10.83883017 10.83883017 +H 15.36543529 10.00385883 10.00385883 +""", +) + + +entry( + index = 4, + label = "CN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.101687,0.0238875,-2.15263e-05,1.1713e-08,-2.91257e-12,-17502.5,-1.49388], Tmin=(298.15,'K'), Tmax=(807.105,'K')), NASAPolynomial(coeffs=[1.09974,0.0189411,-1.23333e-05,4.1195e-09,-5.60475e-13,-17663.6,-6.09501], Tmin=(807.105,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-145.003,'kJ/mol'), Cp0=(0.000939364,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -32.94723138085618 [kcal/mol] +Sf298: 10.622957370705757 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00735011 1.58022875 12.31405301 +Ru 2.72924065 1.57540096 12.29633231 +Ru 5.46660448 1.58056059 12.31434382 +Ru 1.35703903 3.94327601 12.31432499 +Ru 4.10235377 3.94343854 12.31440366 +Ru 6.82450615 3.9399761 12.27659019 +Ru 2.72992473 6.30408608 12.2933901 +Ru 5.45986874 6.29557338 12.31403881 +Ru 8.18871112 6.29562628 12.31424242 +Ru -0.0020068 -0.00145373 14.39352862 +Ru 2.72931181 0.04906501 14.38444988 +Ru 5.4617669 -0.00100831 14.39352312 +Ru 1.40753026 2.33842743 14.38457447 +Ru 4.05088945 2.33831258 14.38497726 +Ru 6.82501849 2.30801013 14.46960256 +Ru 2.73027211 4.72965821 14.39355367 +Ru 5.4110821 4.75651893 14.46989099 +Ru 8.240496 4.75744279 14.46990576 +N 6.82673771 3.9415501 15.66376628 +C 6.82706065 3.93920096 17.13271599 +H 7.7166542 3.42322743 17.50368264 +H 6.82476775 4.96640271 17.50761007 +H 5.93543437 3.42285539 17.50019638 +""", +) + + +entry( + index = 5, + label = "C=C(C)C=CC", + molecule = """ +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.48163,0.0854119,-8.08034e-05,4.44612e-08,-1.05125e-11,2032.62,49.063], Tmin=(298.15,'K'), Tmax=(944.587,'K')), NASAPolynomial(coeffs=[1.92067,0.0540656,-3.10252e-05,9.32881e-09,-1.21408e-12,634.206,13.7732], Tmin=(944.587,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.2527,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396409,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 7.0774157877680235 [kcal/mol] +Sf298: 79.6273806272453 [cal/(mol-K)] +C 11.58649767 10.48958618 10.48958618 +C 15.83955781 11.96525364 11.96525364 +C 11.95236981 11.95428195 11.95428195 +C 14.41538287 11.50963597 11.50963597 +C 13.36095438 12.33981135 12.33981135 +C 10.99385125 12.90052293 12.90052293 +H 11.95675691 9.99910391 9.99910391 +H 10.50490124 10.36066079 10.36066079 +H 12.02546881 9.96422206 9.96422206 +H 16.30424991 11.63367438 11.63367438 +H 16.44400554 11.54270085 11.54270085 +H 15.91528786 13.05329282 13.05329282 +H 14.2551404 10.43512642 10.43512642 +H 13.55085332 13.41151041 13.41151041 +H 9.94206813 12.64264511 12.64264511 +H 11.23883475 13.95624602 13.95624602 +""", +) + + +entry( + index = 6, + label = "CCC(=O)CN", + molecule = """ +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,D} {3,S} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.82264,0.0856627,-9.22761e-05,5.79861e-08,-1.53777e-11,-25151.4,47.6591], Tmin=(298.15,'K'), Tmax=(871.049,'K')), NASAPolynomial(coeffs=[3.39949,0.0478993,-2.72346e-05,8.19777e-09,-1.08562e-12,-26583.6,9.12858], Tmin=(871.049,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-211.123,'kJ/mol'), Cp0=(0.000344753,'J/(mol*K)'), CpInf=(0.00370602,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.68322408092884 [kcal/mol] +Sf298: 83.65255120489698 [cal/(mol-K)] +O 13.15200059 13.17521396 13.17521396 +N 10.50137279 11.14981405 11.14981405 +C 13.32792087 10.82684806 10.82684806 +C 11.23360014 12.31813324 12.31813324 +C 14.25360999 10.67221521 10.67221521 +C 12.62270168 12.17657771 12.17657771 +H 12.6017417 10.01092425 10.01092425 +H 13.92322407 10.78757616 10.78757616 +H 11.36672 13.01743055 13.01743055 +H 10.60970134 12.84843943 12.84843943 +H 13.69768694 10.73957905 10.73957905 +H 14.75441479 9.7025788 9.7025788 +H 15.01419121 11.45482571 11.45482571 +H 10.26078865 10.51775652 10.51775652 +H 11.02818508 10.62353912 10.62353912 +""", +) + + +entry( + index = 7, + label = "C=C(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {12,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.38282,0.0769987,-8.90184e-05,5.69485e-08,-1.49943e-11,-49315.9,43.7886], Tmin=(298.15,'K'), Tmax=(884.157,'K')), NASAPolynomial(coeffs=[4.11056,0.0385716,-2.38216e-05,7.78622e-09,-1.0926e-12,-50817.7,3.85918], Tmin=(884.157,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-411.869,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00293001,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.15353909045572 [kcal/mol] +Sf298: 76.08036863443088 [cal/(mol-K)] +O 13.4353763 10.23681166 10.23681166 +O 14.08891925 12.33334771 12.33334771 +C 10.76622035 10.81447577 10.81447577 +C 11.74021227 11.89629102 11.89629102 +C 13.19192471 11.56224657 11.56224657 +C 11.3764823 13.16317804 13.16317804 +H 11.01933728 10.39245791 10.39245791 +H 10.78404715 9.98562286 9.98562286 +H 9.75191248 11.21265884 11.21265884 +H 12.10998019 13.91065814 13.91065814 +H 10.34091549 13.46982332 13.46982332 +H 14.39477911 10.11394684 10.11394684 +""", +) + + +entry( + index = 8, + label = "[Pt]N=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.431769,0.0274391,-4.19538e-05,3.25486e-08,-9.99803e-12,-1654.4,-0.0240437], Tmin=(298.15,'K'), Tmax=(776.271,'K')), NASAPolynomial(coeffs=[3.03833,0.0095584,-7.40282e-06,2.87626e-09,-4.42039e-13,-2193.15,-15.8865], Tmin=(776.271,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-13.4477,'kJ/mol'), Cp0=(6.53864e-07,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.7394509400948472 [kcal/mol] +Sf298: 8.142706525718317 [cal/(mol-K)] +39 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00774849 1.57846739 12.31325602 +Ru 2.72455398 1.57013766 12.3044412 +Ru 5.4674431 1.57743564 12.31253712 +Ru 1.35830503 3.94467238 12.31514773 +Ru 4.10068361 3.94399874 12.31168358 +Ru 6.81364002 3.93379696 12.27241776 +Ru 2.73057625 6.30290285 12.28956415 +Ru 5.45913774 6.29593991 12.31159554 +Ru 8.19272473 6.29571095 12.31482711 +Ru -0.00191908 -0.00281021 14.39089766 +Ru 2.73914999 0.04169328 14.38150876 +Ru 5.48002499 0.02166294 14.38960406 +Ru 1.40896345 2.34903547 14.37857681 +Ru 4.04654894 2.33405548 14.37593471 +Ru 6.83059212 2.2912337 14.4721754 +Ru 2.76045559 4.72487343 14.38747423 +Ru 5.40337481 4.76780126 14.47428929 +Ru 8.23253267 4.75304432 14.44800644 +N 7.61752124 4.48105793 16.53121651 +N 6.76145476 3.90370075 15.68294938 +H 8.17066283 3.75424665 17.00796989 +""", +) + + +entry( + index = 9, + label = "N=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.548491,0.0287605,-4.5276e-05,3.57679e-08,-1.11131e-11,-5403.76,0.347486], Tmin=(298.15,'K'), Tmax=(772.598,'K')), NASAPolynomial(coeffs=[3.26054,0.00904007,-6.98935e-06,2.73116e-09,-4.23093e-13,-5992.33,-17.0462], Tmin=(772.598,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-44.6718,'kJ/mol'), Cp0=(2.20255e-07,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.189395625754251 [kcal/mol] +Sf298: 8.10095961301702 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0033282 1.58163713 12.3064409 +Ru 2.7224174 1.57156222 12.31072079 +Ru 5.45850879 1.5840771 12.30952237 +Ru 1.35954343 3.9451335 12.31543823 +Ru 4.10148572 3.93671403 12.30754338 +Ru 6.81604828 3.93753158 12.29010814 +Ru 2.73307737 6.30662179 12.29158103 +Ru 5.46155514 6.3017719 12.30787106 +Ru 8.19095992 6.30118667 12.3153246 +Ru -0.00034143 0.00375037 14.38927338 +Ru 2.7343014 0.03690008 14.38578944 +Ru 5.48011043 0.02175125 14.3897506 +Ru 1.39934468 2.35452839 14.3829242 +Ru 4.0534043 2.34175156 14.38491212 +Ru 6.81984557 2.3053301 14.47506757 +Ru 2.75904354 4.7305538 14.38702307 +Ru 5.40822721 4.76433046 14.4750234 +Ru 8.23785242 4.76304263 14.43718986 +N 7.58355717 4.44712086 16.58369047 +C 6.76889611 3.91157925 15.71256494 +H 8.14541382 3.81775651 17.16133399 +""", +) + + +entry( + index = 10, + label = "OCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.11702,0.0434241,-4.13058e-05,2.16938e-08,-4.75998e-12,-32642.5,15.6921], Tmin=(298.15,'K'), Tmax=(1017.99,'K')), NASAPolynomial(coeffs=[2.28708,0.0261213,-1.58135e-05,5.00143e-09,-6.61174e-13,-33539.3,-5.6342], Tmin=(1017.99,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-273.073,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.93302131477735 [kcal/mol] +Sf298: 29.648306766206208 [cal/(mol-K)] +44 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00146741 1.5753473 12.31878274 +Ru 2.73272484 1.5751879 12.30896038 +Ru 5.45996533 1.57689629 12.30444408 +Ru 1.36451997 3.9426637 12.31651448 +Ru 4.10002141 3.94411523 12.30707854 +Ru 6.8262766 3.94274071 12.29772518 +Ru 2.73078864 6.30285969 12.30617044 +Ru 5.46145252 6.29705768 12.29997951 +Ru 8.1902946 6.30013478 12.29479799 +Ru 0.0003497 0.03544655 14.3805187 +Ru 2.74037933 0.01352341 14.38591282 +Ru 5.45065764 0.01356901 14.38511279 +Ru 1.3575272 2.35282614 14.37880803 +Ru 4.09455873 2.32839352 14.3785572 +Ru 6.83610591 2.34977454 14.38077552 +Ru 2.71992729 4.73193351 14.42121078 +Ru 5.46821565 4.72083475 14.45592866 +Ru 8.19141484 4.73299279 14.38199983 +O 2.94275305 4.87205885 16.68508059 +C 4.1163653 4.2011041 17.27633988 +C 5.37258209 4.74171053 16.64068099 +H 4.01439299 3.11855969 17.12118877 +H 4.07340883 4.41058467 18.35448094 +H 5.55003671 5.76874774 16.97656033 +H 6.21340935 4.13202696 16.98722095 +H 2.13512437 4.53750811 17.10569919 + + The two lowest frequencies, 0.0 and 84.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 11, + label = "OC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 O u0 p2 c0 {3,S} {4,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.270501,0.0241537,-3.78527e-05,2.99017e-08,-9.29692e-12,-31987.2,-0.184283], Tmin=(298.15,'K'), Tmax=(771.303,'K')), NASAPolynomial(coeffs=[2.89083,0.00775909,-5.96945e-06,2.34406e-09,-3.64818e-13,-32474.8,-14.615], Tmin=(771.303,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-265.602,'kJ/mol'), Cp0=(3.87869e-06,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.14914123818883 [kcal/mol] +Sf298: 8.022642786773984 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00077827 1.58426777 12.30923276 +Ru 2.72962097 1.57600809 12.30570475 +Ru 5.46102963 1.58514449 12.30808188 +Ru 1.36079875 3.9373695 12.30454917 +Ru 4.10320685 3.93690003 12.30794608 +Ru 6.828719 3.94261538 12.30596526 +Ru 2.73075185 6.30498071 12.29462893 +Ru 5.4671796 6.30114338 12.30917862 +Ru 8.18506295 6.30237264 12.30464545 +Ru -0.00055384 -0.00022341 14.38869337 +Ru 2.72927202 0.03831924 14.38825574 +Ru 5.46013514 0.00033958 14.38916224 +Ru 1.39771354 2.34464619 14.38830119 +Ru 4.06459868 2.34681234 14.38939324 +Ru 6.82546224 2.31409652 14.47514695 +Ru 2.73026434 4.7285641 14.38913557 +Ru 5.41658834 4.75420881 14.47497587 +Ru 8.23680702 4.75561906 14.48229538 +O 6.85178131 3.9566959 17.0531955 +C 6.8465909 3.95344401 15.69582375 +H 6.05882125 3.50205735 17.39044378 +""", +) + + +entry( + index = 12, + label = "[Pt]C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.04551,0.04796,-5.71881e-05,3.55193e-08,-8.89531e-12,-7337.49,10.4278], Tmin=(298.15,'K'), Tmax=(926.965,'K')), NASAPolynomial(coeffs=[2.92825,0.0221758,-1.54539e-05,5.49675e-09,-7.96264e-13,-8444.7,-17.9376], Tmin=(926.965,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.4404,'kJ/mol'), Cp0=(1.20015e-05,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.024449912070278 [kcal/mol] +Sf298: 10.186052918958632 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00161047 1.57900086 12.29562843 +Ru 2.7299677 1.5823737 12.28959824 +Ru 5.45231421 1.57778689 12.30053503 +Ru 1.355536 3.93917387 12.31105738 +Ru 4.09596426 3.94241407 12.31146418 +Ru 6.82422404 3.94660287 12.28837042 +Ru 2.72981447 6.31202824 12.30878721 +Ru 5.45782497 6.30983577 12.32645115 +Ru 8.1882234 6.30714045 12.29371943 +Ru -0.0210084 -0.02680719 14.4077194 +Ru 2.74657754 0.0263739 14.36818179 +Ru 5.41565098 -0.02785536 14.38460475 +Ru 1.38245474 2.37579279 14.46742351 +Ru 4.03647689 2.35004919 14.38462852 +Ru 6.7675638 2.33287813 14.455404 +Ru 2.70803916 4.72544709 14.38701929 +Ru 5.41491181 4.73763809 14.41358699 +Ru 8.21368624 4.76739612 14.45684928 +C 7.31391055 2.71763853 16.57046846 +C 7.01824105 3.96851909 15.92844375 +C 8.2988485 1.84379455 16.00158579 +H 6.72757372 2.39594737 17.43251015 +H 6.22152742 4.55102152 16.45405358 +H 8.42523562 0.89775074 16.56353863 +""", +) + + +entry( + index = 13, + label = "[Pt]N=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.95067,0.0123559,-1.8105e-05,1.34977e-08,-4.05258e-12,-23694.3,-9.47476], Tmin=(298.15,'K'), Tmax=(774.306,'K')), NASAPolynomial(coeffs=[3.30676,0.00535053,-4.53402e-06,1.81336e-09,-2.8006e-13,-23904.3,-15.6702], Tmin=(774.306,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-195.55,'kJ/mol'), Cp0=(2.61451e-05,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.10839968694806 [kcal/mol] +Sf298: 9.196117285948628 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0026666 1.58252732 12.31004729 +Ru 2.72953499 1.57593218 12.30398364 +Ru 5.4627684 1.58286487 12.31039914 +Ru 1.35776143 3.93910701 12.31036563 +Ru 4.10213595 3.93949522 12.31034537 +Ru 6.82478241 3.9402951 12.29835693 +Ru 2.73035189 6.30463726 12.29057194 +Ru 5.46398635 6.29889209 12.31002812 +Ru 8.18507614 6.29873539 12.31041156 +Ru -0.0015542 -0.00089138 14.38529579 +Ru 2.72987996 0.04398036 14.3853035 +Ru 5.4623707 -0.00076292 14.3850173 +Ru 1.40301647 2.34217371 14.38529488 +Ru 4.05629677 2.34189851 14.38554305 +Ru 6.82529819 2.31383826 14.47626126 +Ru 2.730488 4.73092224 14.38493443 +Ru 5.41650106 4.75395491 14.47617738 +Ru 8.23440697 4.75411151 14.47615001 +O 6.82609665 3.94107768 16.95676108 +N 6.82517128 3.94053509 15.71960641 +""", +) + + +entry( + index = 14, + label = "C=C=C", + molecule = """ +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.86506,0.0428671,-5.63391e-05,4.19232e-08,-1.26692e-11,17490.6,30.7308], Tmin=(298.15,'K'), Tmax=(796.336,'K')), NASAPolynomial(coeffs=[3.08707,0.0179934,-9.48814e-06,2.70246e-09,-3.56833e-13,16701.9,7.96722], Tmin=(796.336,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(144.928,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163721,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 36.60019457555327 [kcal/mol] +Sf298: 61.053054606749676 [cal/(mol-K)] +C 10.46717999 10.7241962 10.7241962 +C 13.07181437 10.61665275 10.61665275 +C 11.76969615 10.65151616 10.65151616 +H 9.95896415 11.41182062 11.41182062 +H 9.84724976 10.09176524 10.09176524 +H 13.6023867 11.25366269 11.25366269 +H 13.66907618 9.95551899 9.95551899 +""", +) + + +entry( + index = 15, + label = "OCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.481069,0.0336419,-3.62471e-05,2.16284e-08,-5.41104e-12,-31579,9.7565], Tmin=(298.15,'K'), Tmax=(885.889,'K')), NASAPolynomial(coeffs=[2.42469,0.0205221,-1.4033e-05,4.91196e-09,-6.93749e-13,-32093.9,-3.91014], Tmin=(885.889,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-263.017,'kJ/mol'), Cp0=(8.33459,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.62626247760497 [kcal/mol] +Sf298: 31.023806537380732 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00119023 1.58111167 12.30922603 +Ru 2.73025493 1.57395011 12.30517229 +Ru 5.46413073 1.58224385 12.31277544 +Ru 1.35778612 3.93507505 12.31194361 +Ru 4.1015606 3.93611476 12.30850888 +Ru 6.82574766 3.93561261 12.29841914 +Ru 2.73131542 6.30297164 12.29740232 +Ru 5.46537911 6.29705766 12.30878778 +Ru 8.18577128 6.29654592 12.31108574 +Ru 0.00384721 -0.0052219 14.39226811 +Ru 2.73207834 0.03549215 14.38699742 +Ru 5.45997051 -0.00447614 14.39322566 +Ru 1.4018084 2.34143764 14.39023241 +Ru 4.06171628 2.3401048 14.38687396 +Ru 6.8237121 2.29820217 14.47625349 +Ru 2.73223157 4.7250312 14.39381765 +Ru 5.40908141 4.75789279 14.46792372 +Ru 8.24464429 4.75482053 14.47104699 +O 7.41683298 2.68660979 17.62908646 +C 6.79806595 3.91316926 17.17445559 +C 6.81744245 3.94498435 15.66375022 +H 5.75847478 3.96851959 17.52527813 +H 7.34040155 4.78384827 17.57013156 +H 7.07399995 2.48921584 18.51164762 + + The two lowest frequencies, 0.0 and 44.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 16, + label = "N=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.01078,0.0186241,-4.15e-05,4.63602e-08,-1.92045e-11,8355.01,16.7383], Tmin=(298.15,'K'), Tmax=(697.219,'K')), NASAPolynomial(coeffs=[3.4248,0.00161904,1.87374e-06,-1.60454e-09,3.21773e-13,8095.09,6.51278], Tmin=(697.219,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.6738,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603245,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.2812398146772 [kcal/mol] +Sf298: 52.8104512640698 [cal/(mol-K)] +O 11.87626266 10.01245042 10.01245042 +N 10.84236584 10.65185292 10.65185292 +H 10.01945471 9.96682553 9.96682553 +""", +) + + +entry( + index = 17, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{7,vdW}2Nu0p1c0{1,S}{5,S}{6,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.23827,0.0254899,-2.50195e-05,1.5618e-08,-4.34659e-12,-2408.01,6.69676], Tmin=(298.15,'K'), Tmax=(787.45,'K')), NASAPolynomial(coeffs=[1.74119,0.0178555,-1.04769e-05,3.3059e-09,-4.37731e-13,-2644.71,-0.194832], Tmin=(787.45,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.077,'kJ/mol'), Cp0=(8.31595,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.7764402732122218 [kcal/mol] +Sf298: 29.14931183276365 [cal/(mol-K)] +42 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00253355 1.57532301 12.31445714 +Ru 2.7326079 1.57493061 12.3145365 +Ru 5.45920045 1.58045269 12.30143107 +Ru 1.36546774 3.94345377 12.309381 +Ru 4.09620253 3.94231418 12.3098373 +Ru 6.82203659 3.94167065 12.31138672 +Ru 2.73310172 6.30408916 12.29880021 +Ru 5.4597683 6.3023943 12.31348577 +Ru 8.18601391 6.30346781 12.29818824 +Ru -0.01305772 0.01707858 14.38884935 +Ru 2.74331234 0.02025778 14.38535687 +Ru 5.46021351 -0.00094672 14.39849656 +Ru 1.36309463 2.36499777 14.39184098 +Ru 4.08737625 2.34726725 14.39130708 +Ru 6.83799748 2.34177593 14.38622274 +Ru 2.7071896 4.73713307 14.38069754 +Ru 5.46098411 4.72774857 14.47835763 +Ru 8.21760118 4.73040973 14.38447041 +N 5.59672741 4.76570296 16.73096831 +N 4.50962892 4.2024828 17.52639434 +H 5.77608245 5.74451224 16.9620463 +H 6.43484268 4.23611086 16.96207311 +H 3.64600788 4.44235136 17.04049685 +H 4.4922515 4.67746195 18.42949828 + + The two lowest frequencies, 17.1 and 86.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 18, + label = "CCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.81469,0.033877,-2.39862e-05,9.12589e-09,-1.48012e-12,-40833.7,1.97067], Tmin=(298.15,'K'), Tmax=(1168.54,'K')), NASAPolynomial(coeffs=[0.717147,0.0286331,-1.72546e-05,5.28527e-09,-6.58413e-13,-41191.6,-5.65808], Tmin=(1168.54,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-339.537,'kJ/mol'), Cp0=(1.33458e-06,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -79.02429596549362 [kcal/mol] +Sf298: 12.792038117051346 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00515258 1.5755412 12.31601828 +Ru 2.73123794 1.57707455 12.29938595 +Ru 5.4690379 1.57583153 12.31540497 +Ru 1.36949711 3.94926159 12.31053378 +Ru 4.09753307 3.94884556 12.31383521 +Ru 6.82719937 3.94240566 12.27290406 +Ru 2.73246616 6.30633452 12.29524983 +Ru 5.45536598 6.30177308 12.31445818 +Ru 8.19981698 6.30403561 12.31056776 +Ru 0.00043205 0.00109594 14.3941657 +Ru 2.73311975 0.04502739 14.37576573 +Ru 5.4668214 0.00135786 14.39214448 +Ru 1.40361549 2.34571142 14.37681691 +Ru 4.06242621 2.34548115 14.37849265 +Ru 6.83130434 2.3557863 14.42226322 +Ru 2.73365459 4.73456464 14.39159704 +Ru 5.45208584 4.74256681 14.41935386 +Ru 8.21181392 4.74362782 14.41090814 +O 6.87395255 4.00076427 15.92312314 +C 7.00740727 4.14349172 17.36691871 +C 5.86233313 3.46387731 18.08849691 +H 7.97253183 3.70228308 17.63655145 +H 7.03814079 5.21735815 17.57700257 +H 4.90521333 3.9086123 17.80492104 +H 5.83229064 2.39607712 17.85772302 +H 5.99406759 3.5820839 19.16750658 +""", +) + + +entry( + index = 19, + label = "CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.09933,0.0399404,-3.43464e-05,1.69631e-08,-3.69091e-12,-16435.4,7.35275], Tmin=(298.15,'K'), Tmax=(936.577,'K')), NASAPolynomial(coeffs=[0.115221,0.0304823,-1.91982e-05,6.18029e-09,-8.12638e-13,-16850.2,-3.18604], Tmin=(936.577,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-137.492,'kJ/mol'), Cp0=(4.83047e-06,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.91864538241532 [kcal/mol] +Sf298: 11.748834145897446 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0007899 1.58174746 12.30859279 +Ru 2.72960949 1.57520309 12.30508921 +Ru 5.46156465 1.58312441 12.30851436 +Ru 1.35793452 3.93646008 12.30886726 +Ru 4.10255731 3.93781952 12.30883865 +Ru 6.824311 3.93990786 12.29547635 +Ru 2.73063352 6.3038988 12.29717318 +Ru 5.46485888 6.29883472 12.30909485 +Ru 8.18351366 6.29917516 12.30825482 +Ru 0.00065058 -0.00186491 14.39398467 +Ru 2.72995959 0.03758745 14.38730011 +Ru 5.46154933 0.00057482 14.39244371 +Ru 1.39919407 2.3432376 14.3864789 +Ru 4.06105451 2.34275057 14.38762594 +Ru 6.8284615 2.30714711 14.46679293 +Ru 2.73303101 4.72752122 14.39236957 +Ru 5.41867956 4.7554139 14.4719032 +Ru 8.2459925 4.75779578 14.46737872 +C 6.91179765 3.94048267 17.18906132 +C 5.67021557 3.35750935 17.88155832 +C 6.83850557 3.93938493 15.67627995 +H 7.80107032 3.37271119 17.49048767 +H 7.06905353 4.97287696 17.52707356 +H 5.78391833 3.4232592 18.9657903 +H 5.52838436 2.30831909 17.61053968 +H 4.7702851 3.90685207 17.59458071 +""", +) + + +entry( + index = 20, + label = "C=CCC=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {9,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.63836,0.0639036,-6.87817e-05,4.26018e-08,-1.11253e-11,-15032.4,41.4567], Tmin=(298.15,'K'), Tmax=(879.706,'K')), NASAPolynomial(coeffs=[2.50142,0.0359855,-2.11771e-05,6.52474e-09,-8.72491e-13,-16112.6,12.6229], Tmin=(879.706,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-126.519,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267191,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.43773183963976 [kcal/mol] +Sf298: 73.66926730519388 [cal/(mol-K)] +O 14.49529658 12.42567735 12.42567735 +C 12.91022602 10.8919503 10.8919503 +C 11.81780981 11.91172007 11.91172007 +C 14.24964336 11.33073785 11.33073785 +C 10.64795226 11.70967942 11.70967942 +H 12.63088578 9.95100963 9.95100963 +H 13.11440571 10.61815821 10.61815821 +H 12.02934053 12.87632211 12.87632211 +H 15.03760204 10.5455359 10.5455359 +H 10.40190736 10.76269549 10.76269549 +H 9.89312829 12.48470503 12.48470503 +""", +) + + +entry( + index = 21, + label = "[Pt]CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.07063,0.0516813,-4.83243e-05,2.55449e-08,-5.80689e-12,-5750.22,12.4588], Tmin=(298.15,'K'), Tmax=(942.561,'K')), NASAPolynomial(coeffs=[0.750252,0.0354683,-2.2526e-05,7.30011e-09,-9.68323e-13,-6470.6,-5.74917], Tmin=(942.561,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.2399,'kJ/mol'), Cp0=(0.442154,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.437576545152142 [kcal/mol] +Sf298: 16.76079327302295 [cal/(mol-K)] +45 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00166346 1.56864582 12.28903888 +Ru 2.73298268 1.57575135 12.30076435 +Ru 5.46301789 1.58039659 12.29834747 +Ru 1.36071023 3.932314 12.30131572 +Ru 4.09383469 3.93497918 12.30192533 +Ru 6.82216905 3.92590207 12.30699398 +Ru 2.73548789 6.30551597 12.31069221 +Ru 5.45361726 6.30376332 12.32075069 +Ru 8.18456504 6.30380618 12.30339765 +Ru -0.01913875 0.01990456 14.38282924 +Ru 2.71500844 -0.00575561 14.38094829 +Ru 5.46934022 -0.02009594 14.381962 +Ru 1.3347509 2.36079573 14.375043 +Ru 4.05084272 2.33360847 14.42228049 +Ru 6.78769221 2.42061607 14.46462895 +Ru 2.71221633 4.74794321 14.38076231 +Ru 5.47476303 4.71705472 14.42482521 +Ru 8.2259733 4.7539043 14.37507324 +C 5.34837531 2.36375956 17.15969284 +C 6.23158068 3.34253262 16.37392496 +C 3.93266322 2.272243 16.5921917 +H 5.31055561 2.68076209 18.21726124 +H 5.82042998 1.37515997 17.15633897 +H 5.71064905 4.35383679 16.41790445 +H 7.18387886 3.54206108 16.87812061 +H 3.33599778 3.14131266 16.89480289 +H 3.41255952 1.37797773 16.9498485 +""", +) + + +entry( + index = 22, + label = "COCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.03267,0.0297658,-7.64499e-06,-8.92934e-09,5.21543e-12,-56918.4,3.41214], Tmin=(298.15,'K'), Tmax=(823.353,'K')), NASAPolynomial(coeffs=[0.33637,0.0357944,-2.34483e-05,7.76957e-09,-1.04006e-12,-56893.4,6.09144], Tmin=(823.353,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-473.085,'kJ/mol'), Cp0=(8.31457,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -110.0346969489391 [kcal/mol] +Sf298: 35.28810142663153 [cal/(mol-K)] +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00277678 1.57596884 12.31433801 +Ru 2.73146577 1.57801005 12.32050365 +Ru 5.46161551 1.57506584 12.29597162 +Ru 1.3660652 3.93720179 12.30733233 +Ru 4.09323867 3.9431802 12.29746549 +Ru 6.82847403 3.94222163 12.29633203 +Ru 2.73396727 6.30810831 12.30818783 +Ru 5.46004986 6.3088416 12.31912146 +Ru 8.18816409 6.30821261 12.30915267 +Ru -0.00046403 0.00215676 14.38885815 +Ru 2.73233501 0.00061296 14.39048552 +Ru 5.46112742 -0.03177155 14.39142291 +Ru 1.36425613 2.3690838 14.39017728 +Ru 4.09707742 2.36841301 14.4108567 +Ru 6.82230764 2.37449037 14.40711895 +Ru 2.70076623 4.74768449 14.38752874 +Ru 5.46319968 4.73086064 14.40619986 +Ru 8.2244556 4.7489556 14.38683979 +O 5.76591846 1.87656986 17.83876156 +O 5.49656175 3.17392609 15.98459047 +C 5.63721507 3.20956768 17.38377871 +C 6.08178651 1.80592259 19.23305061 +H 4.74277086 3.68531773 17.81861867 +H 6.53918903 3.79144639 17.63774375 +H 6.17313939 0.74857759 19.47331849 +H 5.28989536 2.2512783 19.84804233 +H 7.03100587 2.31210974 19.45009626 + + The two lowest frequencies, 0.0 and 71.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 23, + label = "C=C(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {4,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.87222,0.0776554,-9.527e-05,6.55752e-08,-1.85318e-11,-10348.7,41.9026], Tmin=(298.15,'K'), Tmax=(835.747,'K')), NASAPolynomial(coeffs=[4.71839,0.0365388,-2.14723e-05,6.70653e-09,-9.21812e-13,-11784.5,1.99942], Tmin=(835.747,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-87.3881,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292942,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.43644102291778 [kcal/mol] +Sf298: 78.08776849784414 [cal/(mol-K)] +O 14.73942633 13.95150362 13.95150362 +C 11.10539825 13.38855318 13.38855318 +C 11.76568368 12.02786515 12.02786515 +C 13.21374636 11.97644989 11.97644989 +C 11.04133786 10.89396388 10.89396388 +C 14.01540532 13.02900612 13.02900612 +H 10.64147011 13.4948587 13.4948587 +H 11.80870722 14.21399337 14.21399337 +H 10.32202427 13.51409515 13.51409515 +H 13.71307723 11.02201118 11.02201118 +H 9.96727147 10.92762498 10.92762498 +H 11.49903712 9.91778446 9.91778446 +""", +) + + +entry( + index = 24, + label = "CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.311154,0.0249008,-1.611e-05,4.9442e-09,-5.08722e-13,-8753.82,-2.92751], Tmin=(298.15,'K'), Tmax=(1055.37,'K')), NASAPolynomial(coeffs=[1.16463,0.0225141,-1.39233e-05,4.32436e-09,-5.4227e-13,-8981.2,-7.31482], Tmin=(1055.37,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-72.1983,'kJ/mol'), Cp0=(1.32445e-06,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.277751932708977 [kcal/mol] +Sf298: 11.114216149348506 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00323493 1.58597443 12.30523393 +Ru 2.72600155 1.57432598 12.30800031 +Ru 5.46328962 1.58305259 12.31298117 +Ru 1.3693928 3.94361744 12.31341173 +Ru 4.10213646 3.9406278 12.3130041 +Ru 6.81114373 3.9327942 12.2792221 +Ru 2.7346043 6.30768422 12.29506923 +Ru 5.46638821 6.29726453 12.30545912 +Ru 8.19432192 6.30736129 12.3135081 +Ru 0.00491288 0.00360693 14.3934389 +Ru 2.73661861 0.03844666 14.38423829 +Ru 5.47791733 0.0169188 14.38992288 +Ru 1.40088747 2.3519949 14.38412542 +Ru 4.05867686 2.34398473 14.38563597 +Ru 6.82932499 2.32676185 14.47924655 +Ru 2.75278108 4.73694072 14.38991337 +Ru 5.42915902 4.75228828 14.47926371 +Ru 8.1996814 4.73482801 14.41214639 +C 6.26964724 3.6222062 17.27669288 +C 6.75452535 3.90087732 15.85107692 +H 6.14104293 4.55945637 17.8309486 +H 5.31473348 3.09560567 17.26733377 +H 6.99711502 3.00705227 17.81962384 +H 7.77729476 4.49043453 16.13095182 +""", +) + + +entry( + index = 25, + label = "O=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.243388,0.0320436,-4.58409e-05,3.37948e-08,-9.98935e-12,-60756,-0.549428], Tmin=(298.15,'K'), Tmax=(794.102,'K')), NASAPolynomial(coeffs=[3.97463,0.0132488,-1.03389e-05,3.99006e-09,-6.06195e-13,-61348.6,-17.6903], Tmin=(794.102,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-504.654,'kJ/mol'), Cp0=(4.22627,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -118.44372008515492 [kcal/mol] +Sf298: 17.14790886941587 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00474093 1.58258004 12.3188147 +Ru 2.71783419 1.57439942 12.28592681 +Ru 5.45696832 1.58078053 12.30323615 +Ru 1.37171542 3.93248615 12.30012658 +Ru 4.09313047 3.94114217 12.29280882 +Ru 6.82673333 3.93526476 12.30529908 +Ru 2.73063906 6.30531944 12.31286454 +Ru 5.45925541 6.30533131 12.32027805 +Ru 8.19115164 6.30981483 12.31194963 +Ru 0.00857926 -0.01029904 14.38322488 +Ru 2.72704996 -0.00967804 14.3813419 +Ru 5.46027174 -0.03877551 14.37933196 +Ru 1.38730389 2.37248786 14.39183381 +Ru 4.1065131 2.35919552 14.47003758 +Ru 6.8334002 2.36957902 14.42690765 +Ru 2.72992264 4.73525712 14.39276841 +Ru 5.46219057 4.76994775 14.37812896 +Ru 8.20388714 4.73766492 14.38441273 +O 4.1209662 2.33999548 17.47071721 +O 6.1484104 2.35084242 16.52850852 +C 4.88617735 2.34779533 16.36009901 +H 4.71419479 2.33881806 18.2502358 +""", +) + + +entry( + index = 26, + label = "NN", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.28531,0.0338699,-4.7725e-05,3.85781e-08,-1.24647e-11,11971.5,27.5964], Tmin=(298.15,'K'), Tmax=(760.751,'K')), NASAPolynomial(coeffs=[2.85785,0.0120863,-4.77524e-06,9.41748e-10,-9.70783e-14,11341.1,8.74079], Tmin=(760.751,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(99.3091,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137887,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.32020759185488 [kcal/mol] +Sf298: 56.76200363929322 [cal/(mol-K)] +N 11.91363784 10.41315526 10.41315526 +N 10.53966188 10.39751924 10.39751924 +H 12.17611082 11.32980744 11.32980744 +H 12.49640185 10.23119095 10.23119095 +H 10.22635659 11.32839963 11.32839963 +H 9.96878463 10.1047293 10.1047293 +""", +) + + +entry( + index = 27, + label = "C=C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.67127,0.0506438,-6.73059e-05,4.64763e-08,-1.28235e-11,-7169.68,8.65673], Tmin=(298.15,'K'), Tmax=(857.037,'K')), NASAPolynomial(coeffs=[3.83726,0.0202641,-1.41299e-05,5.10827e-09,-7.5524e-13,-8285.19,-21.7385], Tmin=(857.037,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-60.6051,'kJ/mol'), Cp0=(3.86737e-05,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.370656512401899 [kcal/mol] +Sf298: 11.776729950424887 [cal/(mol-K)] +42 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00294943 1.57790162 12.29085592 +Ru 2.72066676 1.57868755 12.29614345 +Ru 5.45495042 1.57923763 12.320412 +Ru 1.37435204 3.94203439 12.30694779 +Ru 4.10379084 3.93602406 12.27745704 +Ru 6.82107755 3.94289026 12.31952216 +Ru 2.73345132 6.29659635 12.30765099 +Ru 5.45269654 6.31068456 12.29825565 +Ru 8.1888142 6.30531613 12.29329158 +Ru -0.00809173 0.04412829 14.37149251 +Ru 2.7310011 0.00075191 14.38580008 +Ru 5.4554316 -0.02883459 14.38299235 +Ru 1.32634339 2.3507611 14.37068118 +Ru 4.08213526 2.27103178 14.45473586 +Ru 6.78225292 2.38801426 14.45881097 +Ru 2.7397021 4.72381008 14.48117774 +Ru 5.53932359 4.7904778 14.45809408 +Ru 8.21491284 4.74793881 14.38327837 +C 3.15528998 4.49867513 16.62968764 +C 4.22221193 3.88738652 15.89539904 +C 5.43323479 3.15453328 15.97316773 +H 2.45163882 3.85327434 17.14904165 +H 3.35264479 5.44372744 17.12889898 +H 5.83011096 2.91931496 16.96237916 +""", +) + + +entry( + index = 28, + label = "C=CCC(C)=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.70269,0.081415,-8.69123e-05,5.34692e-08,-1.38701e-11,-20732.7,46.3662], Tmin=(298.15,'K'), Tmax=(885.295,'K')), NASAPolynomial(coeffs=[3.13585,0.0459968,-2.68987e-05,8.27418e-09,-1.10684e-12,-22120.5,9.50512], Tmin=(885.295,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-174.397,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.0034465,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -38.12834318785489 [kcal/mol] +Sf298: 80.32577656676571 [cal/(mol-K)] +O 12.07166091 12.75047823 12.75047823 +C 13.12164586 11.08429928 11.08429928 +C 10.55931365 11.43584468 11.43584468 +C 11.93105597 11.85863192 11.85863192 +C 14.45639394 11.71022101 11.71022101 +C 15.40767701 11.88566616 11.88566616 +H 13.06806539 10.08524881 10.08524881 +H 12.96324735 10.91936429 10.91936429 +H 10.43003417 11.7834412 11.7834412 +H 9.78605636 11.87786624 11.87786624 +H 10.4602216 10.34738845 10.34738845 +H 14.62531704 12.03582677 12.03582677 +H 16.35841815 12.33776948 12.33776948 +H 15.27224598 11.58546935 11.58546935 +""", +) + + +entry( + index = 29, + label = "NO", + molecule = """ +1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.953334,0.0321414,-5.0948e-05,4.35697e-08,-1.45709e-11,-4478.85,26.0118], Tmin=(298.15,'K'), Tmax=(741.195,'K')), NASAPolynomial(coeffs=[3.43228,0.00847605,-3.06e-06,5.0136e-10,-4.57828e-14,-5129.03,6.16676], Tmin=(741.195,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.224,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112028,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.364921332529762 [kcal/mol] +Sf298: 56.14281318186973 [cal/(mol-K)] +O 11.95907799 10.46282 10.46282 +N 10.52522752 10.69520878 10.69520878 +H 10.40713988 11.65153946 11.65153946 +H 10.17750617 10.07630152 10.07630152 +H 12.34142437 10.62438137 10.62438137 +""", +) + + +entry( + index = 30, + label = "C=C(C)C", + molecule = """ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.56865,0.0603368,-5.79455e-05,3.38181e-08,-8.60555e-12,-2685.42,40.1737], Tmin=(298.15,'K'), Tmax=(887.376,'K')), NASAPolynomial(coeffs=[1.30702,0.0383586,-2.07934e-05,5.90609e-09,-7.41791e-13,-3550.71,17.2341], Tmin=(887.376,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-23.9085,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00292955,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -3.0172093043668635 [kcal/mol] +Sf298: 70.60875338966412 [cal/(mol-K)] +C 10.83013623 10.90541589 10.90541589 +C 13.30809565 10.80316385 10.80316385 +C 12.0909649 11.65824824 11.65824824 +C 12.132075 12.99451896 12.99451896 +H 10.56985564 10.2043162 10.2043162 +H 10.97114881 10.30353484 10.30353484 +H 9.98512667 11.57505436 11.57505436 +H 13.52764688 10.18486644 10.18486644 +H 13.13763512 10.10941779 10.10941779 +H 14.19127366 11.40115787 11.40115787 +H 11.2513239 13.59735244 13.59735244 +H 13.04586476 13.52463686 13.52463686 +""", +) + + +entry( + index = 31, + label = "1Ou0p2c0{2,S}{3,S}{4,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.32424,0.0175922,-3.50112e-05,3.52461e-08,-1.34715e-11,-34509.3,1.18046], Tmin=(298.15,'K'), Tmax=(655.593,'K')), NASAPolynomial(coeffs=[3.81956,0.00236633,-1.72023e-07,-1.84011e-10,4.00971e-14,-34836.5,-9.80428], Tmin=(655.593,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-286.282,'kJ/mol'), Cp0=(8.31802,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.72886385264326 [kcal/mol] +Sf298: 25.231603937646785 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00224904 1.57566254 12.30937863 +Ru 2.73194791 1.57589137 12.3094923 +Ru 5.46013544 1.57798918 12.30118479 +Ru 1.36488778 3.94340827 12.30559421 +Ru 4.09571681 3.941658 12.31030408 +Ru 6.82388643 3.94130648 12.31048275 +Ru 2.73176123 6.30427778 12.30071802 +Ru 5.45962652 6.30325911 12.31389713 +Ru 8.18799929 6.3041078 12.30099541 +Ru -0.00973432 0.01482738 14.38674446 +Ru 2.73960516 0.0152428 14.38667545 +Ru 5.46037527 -0.00113556 14.39727813 +Ru 1.36470659 2.36564978 14.38938905 +Ru 4.08456148 2.34897564 14.38543647 +Ru 6.83540629 2.3484343 14.38579556 +Ru 2.71116804 4.73238346 14.38571556 +Ru 5.45940113 4.73047518 14.43459673 +Ru 8.20882219 4.73252989 14.38558901 +O 5.45618371 4.68681807 16.82572245 +H 4.69707185 5.22953831 17.0955515 +H 6.24421064 5.18431144 17.10031485 + + The two lowest frequencies, 0.0 and 84.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 32, + label = "C=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.2662,0.0402431,-3.89309e-05,2.09244e-08,-4.80137e-12,-1631.43,5.49065], Tmin=(298.15,'K'), Tmax=(928.457,'K')), NASAPolynomial(coeffs=[1.66236,0.0276258,-1.85459e-05,6.28676e-09,-8.59839e-13,-2175.22,-8.42044], Tmin=(928.457,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-14.3528,'kJ/mol'), Cp0=(6.54717,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.0458839733748293 [kcal/mol] +Sf298: 17.32039669232771 [cal/(mol-K)] +43 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00356847 1.58468816 12.30492756 +Ru 2.72615498 1.57405535 12.30774964 +Ru 5.46441354 1.58273254 12.31359674 +Ru 1.36943652 3.94239851 12.31348646 +Ru 4.10278976 3.94106153 12.31358714 +Ru 6.81112154 3.93243331 12.28142691 +Ru 2.73428191 6.30695356 12.29414867 +Ru 5.46537559 6.29708886 12.30493866 +Ru 8.19374301 6.30722607 12.31355703 +Ru 0.00371391 0.00221872 14.38999798 +Ru 2.73623846 0.03734049 14.38310463 +Ru 5.47735818 0.01475179 14.38889639 +Ru 1.40040848 2.35108814 14.38303446 +Ru 4.06000836 2.34412214 14.38383138 +Ru 6.82840125 2.32544449 14.4803009 +Ru 2.75135731 4.73623203 14.38877014 +Ru 5.42822127 4.7509809 14.48011849 +Ru 8.20163454 4.73524847 14.41163654 +C 6.2618214 3.61640643 17.21987177 +C 6.87274128 3.96786968 18.36930644 +C 6.7620481 3.90401963 15.86983073 +H 5.32026973 3.07590781 17.26836789 +H 6.43988197 3.71976528 19.32989019 +H 7.81364312 4.50816415 18.37532802 +H 7.77732206 4.48880031 16.14461846 +""", +) + + +entry( + index = 33, + label = "C=C(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.64159,0.0487627,-5.52006e-05,3.65441e-08,-1.03481e-11,-5911.71,5.47094], Tmin=(298.15,'K'), Tmax=(793.972,'K')), NASAPolynomial(coeffs=[2.11479,0.0298389,-1.94502e-05,6.52696e-09,-8.96852e-13,-6508.22,-11.7849], Tmin=(793.972,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-49.3632,'kJ/mol'), Cp0=(0.0304346,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -9.251416266329137 [kcal/mol] +Sf298: 16.893034512122007 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00063641 1.57858162 12.28982695 +Ru 2.7212544 1.56924124 12.320268 +Ru 5.46420437 1.58249618 12.31064845 +Ru 1.36601609 3.92872823 12.29107575 +Ru 4.10524008 3.93735548 12.31354737 +Ru 6.82734752 3.93831146 12.31311364 +Ru 2.73282363 6.30460541 12.2942004 +Ru 5.46241366 6.30025254 12.28860972 +Ru 8.18176357 6.30372131 12.29709832 +Ru -0.00289245 -0.00405884 14.38482318 +Ru 2.7242045 0.01187876 14.38436733 +Ru 5.47512299 -0.00705865 14.38293178 +Ru 1.37015522 2.35017146 14.38445805 +Ru 4.05005112 2.33674182 14.376936 +Ru 6.7840078 2.34281585 14.49193309 +Ru 2.72875069 4.74075939 14.38194365 +Ru 5.41732925 4.69215702 14.4858208 +Ru 8.2184556 4.7495019 14.43868078 +C 5.42886041 3.11308735 17.25645847 +C 7.48884343 4.39502097 16.42301742 +C 6.27439151 3.61168022 16.09440337 +H 6.02653536 2.44747022 17.89351734 +H 4.53129707 2.56335692 16.9527314 +H 5.10793532 3.96244976 17.87440598 +H 7.29675391 5.33547528 16.9567079 +H 8.27055653 3.83315321 16.95333133 +""", +) + + +entry( + index = 34, + label = "C(C#N)C=O", + molecule = """ +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {5,T} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.02283,0.0546339,-7.55278e-05,5.80779e-08,-1.80991e-11,-8901.82,33.9656], Tmin=(298.15,'K'), Tmax=(772.42,'K')), NASAPolynomial(coeffs=[4.25442,0.0221308,-1.24162e-05,3.61354e-09,-4.73413e-13,-9871.67,5.30166], Tmin=(772.42,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-74.3466,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189588,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.180315725784244 [kcal/mol] +Sf298: 71.23195768516636 [cal/(mol-K)] +O 11.37955331 13.12473998 13.12473998 +N 14.41639426 11.15574281 11.15574281 +C 11.92805017 10.77796792 10.77796792 +C 11.03251154 12.02266149 12.02266149 +C 13.31307446 10.99522723 10.99522723 +H 11.46665852 10.020241 10.020241 +H 11.88762153 10.36665258 10.36665258 +H 9.9937665 11.80903798 11.80903798 +""", +) + + +entry( + index = 35, + label = "C=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.34692,0.0537623,-5.93702e-05,3.59195e-08,-8.96248e-12,-9976.36,12.7833], Tmin=(298.15,'K'), Tmax=(918.048,'K')), NASAPolynomial(coeffs=[2.41464,0.0286586,-1.83529e-05,6.13346e-09,-8.51167e-13,-11034.2,-14.5202], Tmin=(918.048,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-84.5098,'kJ/mol'), Cp0=(0.105051,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -17.971691419285232 [kcal/mol] +Sf298: 14.704933769093406 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00646285 1.58253769 12.30065798 +Ru 2.73090893 1.58098872 12.31267703 +Ru 5.46301246 1.57773802 12.2959464 +Ru 1.36262594 3.93929716 12.29242748 +Ru 4.09347198 3.94334052 12.30320467 +Ru 6.81760465 3.93124355 12.3031621 +Ru 2.72720744 6.31071806 12.31853461 +Ru 5.45273462 6.31132238 12.32252756 +Ru 8.18303035 6.31320646 12.2989628 +Ru -0.01969291 0.0208587 14.38639829 +Ru 2.71446931 -0.01043197 14.37569595 +Ru 5.45366397 -0.01518267 14.38297823 +Ru 1.33283956 2.36823658 14.37402195 +Ru 4.02774934 2.37238992 14.48267773 +Ru 6.78440698 2.41718906 14.46363981 +Ru 2.71940129 4.76269494 14.38011892 +Ru 5.48562802 4.77343757 14.39087526 +Ru 8.21064869 4.76079261 14.37502607 +C 4.92968832 2.23183957 16.63962642 +C 6.13410633 3.03740535 16.4990034 +C 3.60972241 2.7517283 16.65646458 +H 5.06757981 1.18596283 16.90802756 +H 7.01229061 2.68842792 17.04429708 +H 5.97779457 4.11073925 16.69076364 +H 2.81367169 2.11982139 17.03522293 +H 3.47714775 3.81302384 16.85685452 +""", +) + + +entry( + index = 36, + label = "[Pt]=CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1078,0.0482493,-5.78925e-05,3.60777e-08,-9.03651e-12,-371.738,10.4565], Tmin=(298.15,'K'), Tmax=(930.712,'K')), NASAPolynomial(coeffs=[3.08998,0.0216114,-1.49591e-05,5.3232e-09,-7.75119e-13,-1525.36,-18.999], Tmin=(930.712,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.57327,'kJ/mol'), Cp0=(7.66685e-07,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.7962782857081331 [kcal/mol] +Sf298: 9.656218627048444 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00565481 1.57305086 12.28816182 +Ru 2.71909108 1.58880086 12.30756667 +Ru 5.46688956 1.58228901 12.3183189 +Ru 1.36732543 3.9396293 12.32387619 +Ru 4.08076873 3.94136146 12.27810173 +Ru 6.81283574 3.92111222 12.3026467 +Ru 2.73307299 6.30457829 12.30276655 +Ru 5.44867259 6.30351636 12.29418425 +Ru 8.18860061 6.30136268 12.30981872 +Ru -0.00034931 0.04126091 14.37962429 +Ru 2.72692061 0.02082721 14.38298637 +Ru 5.47204186 -0.01232192 14.39423439 +Ru 1.32741143 2.33915173 14.38360762 +Ru 4.06570484 2.26508285 14.43353375 +Ru 6.8119227 2.35774599 14.52753811 +Ru 2.70568921 4.75432471 14.50774733 +Ru 5.52535031 4.75689737 14.43913288 +Ru 8.19903938 4.73626713 14.40616543 +C 5.02088255 3.69449698 16.82015421 +C 6.39551687 3.67500521 16.09013004 +C 4.09498554 3.88211817 15.62750957 +H 4.82145853 2.76974891 17.38241693 +H 4.94860296 4.53458653 17.5236028 +H 7.23053368 3.98611047 16.73408216 +""", +) + + +entry( + index = 37, + label = "CN", + molecule = """ +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.45164,0.0331251,-3.85673e-05,2.90373e-08,-9.26226e-12,-1388.57,28.8469], Tmin=(298.15,'K'), Tmax=(755.075,'K')), NASAPolynomial(coeffs=[1.51833,0.0173917,-7.31207e-06,1.44155e-09,-1.25498e-13,-1837.08,15.3529], Tmin=(755.075,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-11.9556,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163754,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -1.2671425187267917 [kcal/mol] +Sf298: 57.576238307379015 [cal/(mol-K)] +N 11.88116957 10.99620354 10.99620354 +C 10.43073646 10.95587628 10.95587628 +H 9.9503422 10.37477824 10.37477824 +H 10.03555709 11.97234465 11.97234465 +H 10.1376973 10.52648464 10.52648464 +H 12.27226909 10.06075734 10.06075734 +H 12.34665292 11.53738735 11.53738735 +""", +) + + +entry( + index = 38, + label = "O=CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.175002,0.032076,-3.06064e-05,1.65381e-08,-3.91623e-12,-27245.4,-0.472925], Tmin=(298.15,'K'), Tmax=(865.143,'K')), NASAPolynomial(coeffs=[1.92158,0.0240008,-1.66056e-05,5.74951e-09,-7.98692e-13,-27547.6,-8.64619], Tmin=(865.143,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-225.921,'kJ/mol'), Cp0=(1.40475,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -51.683721770072815 [kcal/mol] +Sf298: 17.610439566407276 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00017135 1.57229803 12.31426807 +Ru 2.73001675 1.57755446 12.31408648 +Ru 5.45973027 1.57449544 12.3154081 +Ru 1.37089393 3.9428275 12.31378942 +Ru 4.09350267 3.94416072 12.30664061 +Ru 6.8224818 3.94333331 12.28710977 +Ru 2.73132798 6.30383848 12.29480499 +Ru 5.45580179 6.30335318 12.30726316 +Ru 8.19368118 6.30585016 12.31079289 +Ru 0.00158179 -0.00325205 14.3863908 +Ru 2.7282477 0.02981458 14.38521073 +Ru 5.46199714 -0.00217441 14.3868134 +Ru 1.38690974 2.34641765 14.38161547 +Ru 4.07093887 2.35067216 14.38992987 +Ru 6.82265481 2.36042254 14.41320151 +Ru 2.73094169 4.73342684 14.38953517 +Ru 5.48963247 4.71880861 14.42709932 +Ru 8.1913756 4.73114249 14.41601525 +O 4.7386762 4.17205255 17.54280537 +C 6.74784551 4.02996379 16.21170834 +C 5.73366154 4.71568374 17.06836001 +H 7.74961639 4.48465312 16.44745761 +H 6.78639909 2.94859982 16.49354251 +H 5.98884478 5.76721743 17.31008674 +""", +) + + +entry( + index = 39, + label = "C#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.323,0.0219714,-3.24034e-05,2.30658e-08,-6.32297e-12,-5775.93,3.70126], Tmin=(298.15,'K'), Tmax=(890.111,'K')), NASAPolynomial(coeffs=[2.49837,0.00479871,-3.46399e-06,1.39089e-09,-2.35206e-13,-6456.21,-14.2897], Tmin=(890.111,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-48.5982,'kJ/mol'), Cp0=(2.24544e-20,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.806315460096473 [kcal/mol] +Sf298: 2.9087116866828047 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00411486 1.58227549 12.3115693 +Ru 2.72846036 1.57528653 12.30755408 +Ru 5.46191869 1.58259871 12.31188173 +Ru 1.35632076 3.93862724 12.31178672 +Ru 4.10152318 3.9388444 12.31185452 +Ru 6.82377827 3.93970104 12.29029185 +Ru 2.72927909 6.30409161 12.29931071 +Ru 5.46306879 6.29780418 12.3115485 +Ru 8.18397661 6.29778274 12.31180417 +Ru 0.00117439 0.00071145 14.39621915 +Ru 2.72801408 0.0398856 14.38596668 +Ru 5.45593775 0.00054157 14.39570113 +Ru 1.39851592 2.3425978 14.38597656 +Ru 4.05709169 2.34235631 14.38612601 +Ru 6.82314795 2.28545422 14.46836833 +Ru 2.72840565 4.72470386 14.39568689 +Ru 5.39083237 4.7662792 14.46833869 +Ru 8.25511604 4.76607494 14.4680438 +C 6.82282146 3.93916436 15.61167747 +H 6.82210131 3.93874511 16.70958197 +""", +) + + +entry( + index = 40, + label = "O=CCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.50552,0.0701647,-8.89535e-05,6.12196e-08,-1.71272e-11,-71283.6,41.9382], Tmin=(298.15,'K'), Tmax=(844.06,'K')), NASAPolynomial(coeffs=[4.71738,0.0311974,-1.97055e-05,6.52663e-09,-9.28186e-13,-72671.8,3.66127], Tmin=(844.06,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-593.902,'kJ/mol'), Cp0=(0.000344713,'J/(mol*K)'), CpInf=(0.00241319,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -138.87562157494207 [kcal/mol] +Sf298: 78.36060699711652 [cal/(mol-K)] +O 13.87467225 10.74270343 10.74270343 +O 13.14864858 12.83350282 12.83350282 +O 9.94598982 10.68175693 10.68175693 +C 11.58148714 10.99086838 10.99086838 +C 12.93157234 11.64591834 11.64591834 +C 10.62329153 11.44597537 11.44597537 +H 11.17504652 11.36767317 11.36767317 +H 11.63755725 9.90538165 9.90538165 +H 10.58408793 12.54180213 12.54180213 +H 14.70007085 11.23760535 11.23760535 +""", +) + + +entry( + index = 41, + label = "CC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.693558,0.0266656,-1.51902e-05,3.73978e-09,-1.81004e-13,-8434.87,2.15219], Tmin=(298.15,'K'), Tmax=(1043.23,'K')), NASAPolynomial(coeffs=[-0.374688,0.0261911,-1.55835e-05,4.67846e-09,-5.70671e-13,-8542.11,0.405231], Tmin=(1043.23,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.179,'kJ/mol'), Cp0=(0.000602209,'J/(mol*K)'), CpInf=(166.289,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.07146954060298 [kcal/mol] +Sf298: 10.940456528073112 [cal/(mol-K)] +43 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00363317 1.56758623 12.31726841 +Ru 2.73099139 1.57053486 12.32425544 +Ru 5.46131147 1.56602205 12.30032083 +Ru 1.36648095 3.93256078 12.30441519 +Ru 4.10419863 3.94464226 12.30964343 +Ru 6.81979842 3.94333661 12.30718705 +Ru 2.73763031 6.30325368 12.3035292 +Ru 5.4583047 6.30574354 12.28260257 +Ru 8.18423955 6.30243616 12.30567139 +Ru 0.00969735 -0.03097055 14.38790958 +Ru 2.72370333 -0.02913343 14.38890138 +Ru 5.45981615 -0.03531889 14.3835215 +Ru 1.36794689 2.3580193 14.38912441 +Ru 4.07375464 2.35570032 14.39950629 +Ru 6.84226173 2.36433311 14.40621879 +Ru 2.7083507 4.73773686 14.3876714 +Ru 5.47215184 4.653456 14.45733183 +Ru 8.22556753 4.74208845 14.38432862 +C 5.75523242 4.34361314 17.45718301 +C 5.58941555 3.38532171 16.25485539 +H 4.94703029 5.07615165 17.48981279 +H 6.70136688 4.88486844 17.40031744 +H 5.7382086 3.77746157 18.39605817 +H 4.67789793 2.76686261 16.46121271 +H 6.431898 2.62957087 16.36685717 +""", +) + + +entry( + index = 42, + label = "[Pt]CCC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,T} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.1042,0.0492431,-5.50082e-05,3.31179e-08,-8.17936e-12,-7033.14,10.9417], Tmin=(298.15,'K'), Tmax=(926.59,'K')), NASAPolynomial(coeffs=[2.32001,0.0258269,-1.71007e-05,5.84368e-09,-8.20482e-13,-8038.32,-14.8134], Tmin=(926.59,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.9334,'kJ/mol'), Cp0=(4.02004e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.311710317529121 [kcal/mol] +Sf298: 11.455728483498389 [cal/(mol-K)] +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00214712 1.58389501 12.32056415 +Ru 2.7324241 1.57793848 12.30192535 +Ru 5.46071019 1.58536598 12.30386345 +Ru 1.35998996 3.94384613 12.32117079 +Ru 4.11399189 3.94422695 12.31417863 +Ru 6.83772988 3.93577009 12.27628119 +Ru 2.73226039 6.30731556 12.29228218 +Ru 5.46952888 6.29126228 12.31431891 +Ru 8.18488156 6.30470364 12.30424903 +Ru -0.00422766 0.03485908 14.3891938 +Ru 2.73632826 0.05020961 14.38042562 +Ru 5.46138969 0.00631791 14.39482765 +Ru 1.40720259 2.34615248 14.38082588 +Ru 4.05975926 2.34358105 14.38021203 +Ru 6.82307567 2.30264507 14.46867525 +Ru 2.70267077 4.72467338 14.38923811 +Ru 5.39641013 4.77108998 14.51000551 +Ru 8.24750041 4.7705653 14.47081784 +C 6.40151412 4.18340945 17.04861652 +C 5.11390785 4.94919705 16.68508084 +C 6.88683922 3.91237861 15.64837454 +H 6.21090975 3.25911509 17.60575686 +H 7.11851861 4.78582714 17.61882662 +H 4.20138905 4.45677764 17.02165223 +H 5.11854651 5.99213781 17.00266143 +""", +) + + +entry( + index = 43, + label = "C=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.99642,0.0354616,-4.09456e-05,2.57361e-08,-6.66801e-12,-4780.6,6.52145], Tmin=(298.15,'K'), Tmax=(883.571,'K')), NASAPolynomial(coeffs=[1.69727,0.0187388,-1.25543e-05,4.31317e-09,-6.06156e-13,-5433.29,-10.841], Tmin=(883.571,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.573,'kJ/mol'), Cp0=(2.95286e-08,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -8.176466030559673 [kcal/mol] +Sf298: 8.16941388014703 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00098064 1.57303414 12.31725788 +Ru 2.72163625 1.57263891 12.30301293 +Ru 5.46179687 1.57160729 12.29369845 +Ru 1.36445528 3.93219998 12.30572326 +Ru 4.10423143 3.93667135 12.30719755 +Ru 6.81781933 3.94729379 12.3053857 +Ru 2.7341326 6.30270629 12.31460901 +Ru 5.45803275 6.30991652 12.2747262 +Ru 8.17851109 6.31066557 12.30594098 +Ru 0.00893866 -0.03369175 14.38436241 +Ru 2.71651562 -0.03097814 14.38760094 +Ru 5.45392104 -0.03845565 14.38467735 +Ru 1.34796802 2.35496663 14.38005839 +Ru 4.07192169 2.35022128 14.45781912 +Ru 6.84605244 2.35142289 14.41747618 +Ru 2.7008914 4.75195478 14.38429461 +Ru 5.47208721 4.69526341 14.48480143 +Ru 8.22196407 4.74982619 14.38645385 +C 4.24904325 2.83428704 16.66301877 +C 5.40478021 3.27766353 15.96337819 +H 3.46767819 3.54112317 16.92271781 +H 4.30980128 1.96763252 17.31844383 +H 6.34502915 2.71709613 16.31131387 +""", +) + + +entry( + index = 44, + label = "C=O", + molecule = """ +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.171457,0.021795,-3.95111e-05,4.14068e-08,-1.67418e-11,-16820.9,20.9598], Tmin=(298.15,'K'), Tmax=(698.127,'K')), NASAPolynomial(coeffs=[2.50306,0.00599079,-3.00673e-07,-1.05329e-09,2.59645e-13,-17086.9,10.9758], Tmin=(698.127,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-139.229,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861761,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.948033618409465 [kcal/mol] +Sf298: 53.6733304267992 [cal/(mol-K)] +O 11.92391742 10.66258252 10.66258252 +C 10.72640453 10.83439066 10.83439066 +H 10.27771622 11.8479184 11.8479184 +H 10.01145212 9.98721906 9.98721906 +""", +) + + +entry( + index = 45, + label = "[Pt]NN=O", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.180482,0.0338152,-4.87785e-05,3.6149e-08,-1.07285e-11,-16734.1,-0.183085], Tmin=(298.15,'K'), Tmax=(791.778,'K')), NASAPolynomial(coeffs=[3.78523,0.0137809,-1.08241e-05,4.19203e-09,-6.38284e-13,-17362,-18.3895], Tmin=(791.778,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-138.554,'kJ/mol'), Cp0=(0.232865,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -31.100638467176754 [kcal/mol] +Sf298: 13.905474095021901 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00670096 1.5717863 12.30858803 +Ru 2.72077917 1.57082648 12.30998316 +Ru 5.4626973 1.57241306 12.31225719 +Ru 1.36384267 3.93761221 12.30054522 +Ru 4.09311573 3.94460365 12.31224274 +Ru 6.8273148 3.94173448 12.29224971 +Ru 2.72581008 6.30206347 12.2930463 +Ru 5.45271394 6.30075815 12.30858598 +Ru 8.18685269 6.30478729 12.30056087 +Ru -0.01313258 -0.00759157 14.38990052 +Ru 2.72349567 0.02773496 14.37793838 +Ru 5.46113537 -0.00867111 14.38669429 +Ru 1.38579844 2.34469289 14.37792931 +Ru 4.04550941 2.33563982 14.36951073 +Ru 6.787683 2.35207367 14.43105439 +Ru 2.72308235 4.7337923 14.38669162 +Ru 5.43084834 4.70222085 14.43107195 +Ru 8.22545973 4.74893932 14.45512656 +O 7.85884133 4.53608433 17.50317256 +N 6.30714537 3.64140397 16.12527248 +N 7.49921201 4.32918742 16.34516305 +H 5.87112214 3.38942651 17.0198685 +""", +) + + +entry( + index = 46, + label = "CC(C)C=C=O", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {1,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.18014,0.0813991,-9.18371e-05,6.09666e-08,-1.70469e-11,-20003.2,44.0493], Tmin=(298.15,'K'), Tmax=(834.771,'K')), NASAPolynomial(coeffs=[3.64396,0.0439045,-2.44567e-05,7.15002e-09,-9.28185e-13,-21309.4,7.71624], Tmin=(834.771,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-167.851,'kJ/mol'), Cp0=(0.00034471,'J/(mol*K)'), CpInf=(0.00344654,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.43055889348565 [kcal/mol] +Sf298: 81.31245553542155 [cal/(mol-K)] +O 14.60623867 13.54362756 13.54362756 +C 11.59881701 11.79463255 11.79463255 +C 11.05495935 13.11921178 13.11921178 +C 10.94755219 10.58676878 10.58676878 +C 13.11715418 11.70463409 11.70463409 +C 13.90304282 12.67488276 12.67488276 +H 11.3427384 11.74205632 11.74205632 +H 11.48603201 13.9759654 13.9759654 +H 9.97157561 13.16284009 13.16284009 +H 11.2806483 13.2212775 13.2212775 +H 9.865063 10.59836591 10.59836591 +H 11.33402399 9.6476039 9.6476039 +H 11.14932418 10.60065125 10.60065125 +H 13.61658749 10.7859311 10.7859311 +""", +) + + +entry( + index = 47, + label = "NC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.828385,0.0288145,-4.76159e-05,4.20137e-08,-1.47e-11,-11502.3,-4.78534], Tmin=(298.15,'K'), Tmax=(692.459,'K')), NASAPolynomial(coeffs=[4.13619,0.00970737,-6.22723e-06,2.16757e-09,-3.14626e-13,-11960.5,-19.528], Tmin=(692.459,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-94.3999,'kJ/mol'), Cp0=(0.00277869,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.50831429789204 [kcal/mol] +Sf298: 13.409974992257148 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00118946 1.58101925 12.29906804 +Ru 2.73062509 1.57596958 12.30425878 +Ru 5.46225833 1.5811004 12.30464858 +Ru 1.35677365 3.93672158 12.31686483 +Ru 4.10067742 3.93933794 12.30444809 +Ru 6.82072322 3.93760104 12.30064161 +Ru 2.73318686 6.30585136 12.29378752 +Ru 5.46500468 6.30256407 12.29906541 +Ru 8.18298502 6.29846545 12.31693681 +Ru 0.00554801 0.00251093 14.39261002 +Ru 2.73678406 0.03656312 14.3888797 +Ru 5.47057624 0.01088083 14.3899901 +Ru 1.40038236 2.35061373 14.38909867 +Ru 4.06277553 2.34496863 14.38743654 +Ru 6.83323559 2.31707464 14.47726042 +Ru 2.74543017 4.73095218 14.38991718 +Ru 5.42396145 4.75838427 14.47777326 +Ru 8.24490675 4.75941213 14.46142339 +N 6.99708458 4.03530152 17.04549215 +C 6.77077191 3.90837575 15.71073477 +H 7.45968097 3.30185534 17.56506635 +H 6.59414054 4.79835718 17.57208429 +""", +) + + +entry( + index = 48, + label = "[H][H]", + molecule = """ +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.408859,0.0214971,-5.33559e-05,5.68073e-08,-2.21205e-11,303.172,9.53292], Tmin=(298.15,'K'), Tmax=(654.622,'K')), NASAPolynomial(coeffs=[4.52533,-0.00365389,4.26966e-06,-1.87311e-09,2.87412e-13,-235.825,-8.58293], Tmin=(654.622,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(3.36198,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000387783,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.0079977975971426 [kcal/mol] +Sf298: 32.5042278197572 [cal/(mol-K)] +H 10.71738635 9.99999975 9.99999975 +H 9.9806141 10.00000025 10.00000025 +""", +) + + +entry( + index = 49, + label = "C=C(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.34175,0.0503177,-6.88137e-05,4.90301e-08,-1.39533e-11,-29958,7.1872], Tmin=(298.15,'K'), Tmax=(832.405,'K')), NASAPolynomial(coeffs=[3.99535,0.0198659,-1.39399e-05,5.08244e-09,-7.54411e-13,-31013.1,-22.2232], Tmin=(832.405,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-249.793,'kJ/mol'), Cp0=(7.64781e-07,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -57.50695174417252 [kcal/mol] +Sf298: 12.301248360802301 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00581199 1.56532063 12.29624098 +Ru 2.722932 1.5695365 12.3092016 +Ru 5.46201284 1.57010302 12.29760138 +Ru 1.36154225 3.93814062 12.31115945 +Ru 4.10531069 3.94085482 12.309898 +Ru 6.82589681 3.92906564 12.30034964 +Ru 2.73213419 6.30548914 12.29149426 +Ru 5.45467958 6.29816217 12.3031816 +Ru 8.1872397 6.30573204 12.31184862 +Ru -0.01677605 0.01046489 14.39369552 +Ru 2.71994179 0.01123972 14.37802057 +Ru 5.46611206 0.00739836 14.38839937 +Ru 1.38155252 2.34485241 14.37094011 +Ru 4.04573889 2.33354232 14.36764706 +Ru 6.81116088 2.34247613 14.48308905 +Ru 2.72339683 4.72883961 14.37172343 +Ru 5.42821124 4.7200709 14.46893768 +Ru 8.22953067 4.74922061 14.4016371 +O 7.77744247 4.19268659 16.58866053 +C 5.36951307 4.06928772 16.6479758 +C 6.57857803 3.57631475 16.10811061 +H 4.53084224 3.39300345 16.77983228 +H 5.39432108 4.88241978 17.37730309 +H 7.5675004 4.93544386 17.18956851 +""", +) + + +entry( + index = 50, + label = "CO", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.11017,0.0312697,-4.20185e-05,3.46596e-08,-1.17177e-11,-24118.8,27.2739], Tmin=(298.15,'K'), Tmax=(724.254,'K')), NASAPolynomial(coeffs=[2.1011,0.013535,-5.29024e-06,8.53533e-10,-4.90656e-14,-24584,12.8172], Tmin=(724.254,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-200.699,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -46.43914503817088 [kcal/mol] +Sf298: 57.00195814559562 [cal/(mol-K)] +O 11.97796534 10.39974215 10.39974215 +C 10.61726101 10.80356295 10.80356295 +H 10.38054513 10.92511122 10.92511122 +H 9.99544058 10.00647307 10.00647307 +H 10.38209906 11.73452365 11.73452365 +H 12.55336175 11.09927145 11.09927145 +""", +) + + +entry( + index = 51, + label = "OC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.36974,0.0325269,-4.08897e-05,2.84956e-08,-8.16079e-12,-27771.4,4.13208], Tmin=(298.15,'K'), Tmax=(812.904,'K')), NASAPolynomial(coeffs=[1.97067,0.0160906,-1.0562e-05,3.62459e-09,-5.12274e-13,-28314.6,-11.2917], Tmin=(812.904,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.25,'kJ/mol'), Cp0=(1.37105e-06,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.741465440307934 [kcal/mol] +Sf298: 8.825714819862476 [cal/(mol-K)] +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00481786 1.57175348 12.28756574 +Ru 2.7262091 1.57231238 12.31100628 +Ru 5.4620042 1.57568546 12.30004736 +Ru 1.36195266 3.94137898 12.31026803 +Ru 4.08986215 3.94023295 12.30845373 +Ru 6.82603163 3.92730472 12.29991342 +Ru 2.72816415 6.31083351 12.29393172 +Ru 5.45156122 6.30357098 12.31699655 +Ru 8.18928397 6.30447412 12.3127702 +Ru -0.02281896 0.02527932 14.39436886 +Ru 2.71976858 0.024721 14.3816639 +Ru 5.46598541 0.01544592 14.3890394 +Ru 1.3806364 2.35444354 14.37700487 +Ru 4.04817134 2.34528885 14.37593107 +Ru 6.79643512 2.39344166 14.47439767 +Ru 2.72863578 4.73503336 14.38273586 +Ru 5.44972508 4.72619554 14.40566925 +Ru 8.21541115 4.7465794 14.41099016 +O 7.70311204 4.29241724 16.63327181 +C 6.49303996 3.50795356 16.28856726 +H 5.67065126 4.26853602 16.42075854 +H 6.28325888 2.77516983 17.07545716 +H 8.39881077 3.66170019 16.89014454 +""", +) + + +entry( + index = 52, + label = "C=N", + molecule = """ +1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.846096,0.0257739,-3.53247e-05,2.9897e-08,-1.0382e-11,8547.68,25.8004], Tmin=(298.15,'K'), Tmax=(706.097,'K')), NASAPolynomial(coeffs=[1.72866,0.0111877,-4.33782e-06,6.39909e-10,-2.309e-14,8184.08,14.2747], Tmin=(706.097,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(70.9867,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112019,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 18.247347083946327 [kcal/mol] +Sf298: 54.32126560489367 [cal/(mol-K)] +N 12.05263762 10.19836142 10.19836142 +C 10.87290819 10.67601327 10.67601327 +H 10.61951663 11.72726802 11.72726802 +H 10.03571855 10.00250185 10.00250185 +H 12.74353732 10.93091063 10.93091063 +""", +) + + +entry( + index = 53, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{5,vdW}2Hu0p0c0{1,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.388021,0.0177031,-2.36395e-05,1.97019e-08,-6.72308e-12,-15999.1,5.09628], Tmin=(298.15,'K'), Tmax=(713.65,'K')), NASAPolynomial(coeffs=[2.11369,0.00802829,-3.2991e-06,6.95746e-10,-6.3322e-14,-16245.4,-2.64644], Tmin=(713.65,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-133.104,'kJ/mol'), Cp0=(8.31464,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.345203756544745 [kcal/mol] +Sf298: 23.236978491106917 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00233967 1.57394697 12.31041344 +Ru 2.73206718 1.57433153 12.31048055 +Ru 5.46035234 1.57868991 12.29857096 +Ru 1.3652126 3.94293784 12.31072598 +Ru 4.09676848 3.94116159 12.30918145 +Ru 6.82354629 3.94106567 12.30925497 +Ru 2.73275882 6.30280969 12.29847008 +Ru 5.45949292 6.30255371 12.30885537 +Ru 8.18718436 6.3030291 12.29872467 +Ru -0.013457 0.02030885 14.38383131 +Ru 2.74312513 0.01880563 14.38515283 +Ru 5.46073479 -0.00028966 14.399256 +Ru 1.36483705 2.36336558 14.39031076 +Ru 4.08349153 2.34111308 14.38347775 +Ru 6.83519822 2.34265775 14.38542932 +Ru 2.70758798 4.72981907 14.38528885 +Ru 5.46059821 4.72859868 14.46463085 +Ru 8.21581349 4.72995 14.38372408 +N 5.45943656 4.73165475 16.71855101 +H 6.40889012 4.68822309 17.08136402 +H 4.94342089 3.93036162 17.07409885 +H 5.01991642 5.57845178 17.07110706 + + The two lowest frequencies, 0.0 and 93.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 54, + label = "NN=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.01763,0.038206,-6.26638e-05,5.30316e-08,-1.74875e-11,1858.34,27.6968], Tmin=(298.15,'K'), Tmax=(747.58,'K')), NASAPolynomial(coeffs=[4.3922,0.0092613,-4.58938e-06,1.24493e-09,-1.70097e-13,1049.45,3.17111], Tmin=(747.58,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(15.5707,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112017,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 5.554389363033157 [kcal/mol] +Sf298: 61.47545074750735 [cal/(mol-K)] +O 12.78935592 11.13057826 11.13057826 +N 10.66602081 10.73728044 10.73728044 +N 11.91699579 10.27473803 10.27473803 +H 9.91972325 10.06907588 10.06907588 +H 10.50286048 11.7198839 11.7198839 +""", +) + + +entry( + index = 55, + label = "[Pt]C=N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.83467,0.0339564,-4.51027e-05,3.09424e-08,-8.4586e-12,-7933.54,5.84282], Tmin=(298.15,'K'), Tmax=(865.289,'K')), NASAPolynomial(coeffs=[2.61748,0.0133738,-9.41964e-06,3.44823e-09,-5.14381e-13,-8703.97,-14.9917], Tmin=(865.289,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-66.6686,'kJ/mol'), Cp0=(4.75043e-08,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.533187455561533 [kcal/mol] +Sf298: 7.47821325452897 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00054167 1.58137219 12.29581191 +Ru 2.73053896 1.57230048 12.30326242 +Ru 5.44813386 1.56787999 12.27150569 +Ru 1.3656744 3.9344742 12.30058025 +Ru 4.09733678 3.93335317 12.31092548 +Ru 6.82260431 3.93334068 12.30261326 +Ru 2.72085556 6.31206431 12.30368367 +Ru 5.46623005 6.30830892 12.31011133 +Ru 8.18383743 6.30669654 12.31497289 +Ru -0.00144296 -0.00397234 14.38610404 +Ru 2.72313815 0.02118318 14.38946199 +Ru 5.47284973 0.02922619 14.38469474 +Ru 1.37670957 2.39170861 14.45127557 +Ru 4.10112758 2.37846483 14.38158324 +Ru 6.81483521 2.36307849 14.44943593 +Ru 2.77326264 4.76547137 14.37174513 +Ru 5.42909777 4.76234129 14.3934552 +Ru 8.20666388 4.74505505 14.47913475 +N 8.80195044 3.42590671 16.14896037 +C 7.44339558 3.37625978 16.09935253 +H 6.88009262 3.72239207 16.96971456 +H 9.26577342 3.8185284 16.96778827 +""", +) + + +entry( + index = 56, + label = "NC[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.1632,0.0349817,-3.77084e-05,2.29098e-08,-5.78799e-12,-10735.5,7.93286], Tmin=(298.15,'K'), Tmax=(907.934,'K')), NASAPolynomial(coeffs=[1.41856,0.0191973,-1.16234e-05,3.75086e-09,-5.11038e-13,-11385.8,-9.00006], Tmin=(907.934,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.2552,'kJ/mol'), Cp0=(8.42805e-06,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.104778048165212 [kcal/mol] +Sf298: 9.041415854001949 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00958137 1.57417582 12.30325126 +Ru 2.72474722 1.57397682 12.31271097 +Ru 5.45976412 1.57530034 12.28864808 +Ru 1.36328293 3.94007689 12.30767312 +Ru 4.09266811 3.94050576 12.30092519 +Ru 6.81882004 3.92695749 12.30263496 +Ru 2.73237449 6.31135037 12.2941397 +Ru 5.45272961 6.30800928 12.30745407 +Ru 8.19144433 6.30364784 12.31673258 +Ru -0.01498015 0.0162704 14.39240135 +Ru 2.73479873 0.02224456 14.38037072 +Ru 5.47377822 0.01791171 14.39708615 +Ru 1.39136311 2.35567376 14.37814335 +Ru 4.05766475 2.34708709 14.37382893 +Ru 6.8310332 2.39839767 14.48924094 +Ru 2.7179934 4.73438586 14.38139872 +Ru 5.44000769 4.7394349 14.4259486 +Ru 8.21169596 4.75061253 14.38193084 +N 5.77306328 4.30322027 16.54802687 +C 6.92298686 3.36420843 16.4347426 +H 7.83729492 3.93555425 16.65986416 +H 6.86455755 2.54818463 17.16259442 +H 5.97642901 5.13630253 17.09777867 +H 4.9468757 3.85155029 16.93207548 +""", +) + + +entry( + index = 57, + label = "N#[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.67568,0.0142844,-2.31016e-05,1.74004e-08,-5.03213e-12,-12328.6,1.52431], Tmin=(298.15,'K'), Tmax=(839.274,'K')), NASAPolynomial(coeffs=[1.72582,0.00283884,-2.64541e-06,1.15133e-09,-1.91908e-13,-12731.7,-9.64074], Tmin=(839.274,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-102.707,'kJ/mol'), Cp0=(5.67139e-25,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.98069645552648 [kcal/mol] +Sf298: 2.0855074159397216 [cal/(mol-K)] +37 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00810104 1.57728669 12.31873245 +Ru 2.72847921 1.57529816 12.30841893 +Ru 5.46589092 1.57756634 12.31896312 +Ru 1.35850023 3.94457405 12.31894623 +Ru 4.09914617 3.94482275 12.31892663 +Ru 6.82370032 3.93966763 12.26752605 +Ru 2.72923297 6.3040291 12.2962128 +Ru 5.45675615 6.29681553 12.31871674 +Ru 8.19019195 6.29667568 12.31898103 +Ru 0.00266176 0.0015346 14.39595906 +Ru 2.72818508 0.0600633 14.38059639 +Ru 5.45399102 0.00144915 14.39553952 +Ru 1.41610643 2.33266397 14.38060289 +Ru 4.04000543 2.33250845 14.38081149 +Ru 6.82305014 2.28619018 14.46693677 +Ru 2.72824762 4.72255389 14.3955193 +Ru 5.3914287 4.76582788 14.46690698 +Ru 8.25413654 4.76551441 14.46673764 +N 6.8223934 3.93892129 15.44712418 +""", +) + + +entry( + index = 58, + label = "C$[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.822957,0.0139522,-2.1163e-05,1.49359e-08,-4.04597e-12,-543.12,2.25137], Tmin=(298.15,'K'), Tmax=(892.933,'K')), NASAPolynomial(coeffs=[1.62052,0.00300613,-2.77476e-06,1.20689e-09,-2.0211e-13,-979.484,-9.26024], Tmin=(892.933,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-4.8643,'kJ/mol'), Cp0=(3.78358e-25,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -0.6517904194656681 [kcal/mol] +Sf298: 1.7979564068571887 [cal/(mol-K)] +37 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00620961 1.57658962 12.31193796 +Ru 2.7249944 1.57324813 12.31322408 +Ru 5.45700133 1.57671444 12.3124253 +Ru 1.35605854 3.93753126 12.31281722 +Ru 4.09398952 3.9375288 12.31247703 +Ru 6.82029717 3.93769482 12.28852615 +Ru 2.7257264 6.30203626 12.29665264 +Ru 5.45712748 6.29881998 12.3119845 +Ru 8.18287732 6.29810909 12.31276726 +Ru -0.00201977 -0.00118244 14.39411379 +Ru 2.72228811 0.04749297 14.38366281 +Ru 5.44691734 -0.00251563 14.39365871 +Ru 1.40229887 2.33378103 14.38363146 +Ru 4.04201228 2.33363932 14.38392369 +Ru 6.81671803 2.27325905 14.46606211 +Ru 2.72130132 4.71845071 14.39366328 +Ru 5.37705735 4.76684928 14.46606725 +Ru 8.25142086 4.76399313 14.46769465 +C 6.81042955 3.93198597 15.44079231 +""", +) + + +entry( + index = 59, + label = "N", + molecule = """ +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.162693,0.0263456,-5.71564e-05,6.24657e-08,-2.54033e-11,-4229.66,19.3613], Tmin=(298.15,'K'), Tmax=(629.524,'K')), NASAPolynomial(coeffs=[3.90131,0.000521531,4.37938e-06,-2.70434e-09,4.78744e-13,-4741.31,1.63583], Tmin=(629.524,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-34.6975,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861715,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.95783767994011 [kcal/mol] +Sf298: 48.18672232925852 [cal/(mol-K)] +N 10.59681503 10.77275645 10.77275645 +H 11.5267297 10.66571482 10.66571482 +H 10.03406958 10.01846571 10.01846571 +H 10.2199363 11.63497567 11.63497567 +""", +) + + +entry( + index = 60, + label = "1Ou0p2c0{2,S}{9,S}{10,vdW}2Cu0p0c0{1,S}{3,S}{4,S}{5,S}3Cu0p0c0{2,S}{6,S}{7,S}{8,S}4Hu0p0c0{2,S}5Hu0p0c0{2,S}6Hu0p0c0{3,S}7Hu0p0c0{3,S}8Hu0p0c0{3,S}9Hu0p0c0{1,S}10Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 O u0 p2 c0 {1,vdW} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.270636,0.0357582,-2.45984e-05,9.1949e-09,-1.47137e-12,-38185.8,8.4416], Tmin=(298.15,'K'), Tmax=(1195.71,'K')), NASAPolynomial(coeffs=[1.45641,0.0299806,-1.73504e-05,5.1537e-09,-6.26419e-13,-38598.8,-0.19906], Tmin=(1195.71,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-317.852,'kJ/mol'), Cp0=(8.31447,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.28475391949729 [kcal/mol] +Sf298: 32.87176700237935 [cal/(mol-K)] +45 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00210561 1.57513307 12.31129152 +Ru 2.73176607 1.57653404 12.30783941 +Ru 5.46080473 1.57877093 12.3014151 +Ru 1.36570368 3.94486156 12.31071412 +Ru 4.09650873 3.94324877 12.31308775 +Ru 6.82316463 3.94082285 12.31188153 +Ru 2.73257443 6.30368304 12.3005691 +Ru 5.4592179 6.30331392 12.31146277 +Ru 8.18881483 6.30345032 12.29870921 +Ru -0.00767218 0.01619219 14.38957585 +Ru 2.74241065 0.02524671 14.38094274 +Ru 5.46048471 0.00100148 14.39698768 +Ru 1.36652874 2.36346446 14.39032816 +Ru 4.08742512 2.34844337 14.38604352 +Ru 6.83355219 2.34509514 14.38598042 +Ru 2.71578884 4.73329804 14.3887603 +Ru 5.46421775 4.72771604 14.44448948 +Ru 8.21220576 4.7308042 14.3852029 +O 5.72988083 4.84681162 16.78485341 +C 4.79871626 4.33647051 17.79065387 +C 5.30850348 4.62007208 19.1938689 +H 3.80924089 4.77630377 17.62103662 +H 4.73769687 3.26594575 17.58926153 +H 5.37401352 5.69584506 19.381023 +H 4.61555686 4.19779338 19.92637623 +H 6.29328544 4.17639722 19.35000229 +H 5.84113388 5.80352612 16.91941327 + + The two lowest frequencies, 0.0 and 79.1 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 61, + label = "O=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,T} {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0601115,0.0240802,-2.70527e-05,1.61303e-08,-3.98364e-12,-27727.2,6.49574], Tmin=(298.15,'K'), Tmax=(896.311,'K')), NASAPolynomial(coeffs=[2.27723,0.0141859,-1.04945e-05,3.81452e-09,-5.48537e-13,-28124.7,-3.95789], Tmin=(896.311,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-230.77,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(91.4591,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.35416669750842 [kcal/mol] +Sf298: 25.729037035666362 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00242403 1.58412668 12.31305195 +Ru 2.72928291 1.57564928 12.3061646 +Ru 5.46172514 1.58492013 12.31282875 +Ru 1.36089071 3.93860886 12.30772367 +Ru 4.09960212 3.93914219 12.30842168 +Ru 6.82469672 3.93824635 12.29065096 +Ru 2.7302207 6.30560102 12.30038229 +Ru 5.46161802 6.30023004 12.31278579 +Ru 8.18704456 6.30117551 12.31190074 +Ru 8.941e-05 0.00246998 14.39686728 +Ru 2.72951873 0.03616589 14.38665247 +Ru 5.46042631 0.00366489 14.39611558 +Ru 1.39980218 2.34378236 14.38697097 +Ru 4.05926142 2.34393543 14.38750902 +Ru 6.82601775 2.29868031 14.46702086 +Ru 2.73117201 4.72588332 14.39363743 +Ru 5.40432882 4.76600147 14.45650269 +Ru 8.25177775 4.76838317 14.45326641 +O 6.8439179 3.03384275 17.83201542 +C 6.83959836 4.0299537 17.12271414 +C 6.83360787 3.96991258 15.63847435 +H 6.83888379 5.05077113 17.55317525 + + The two lowest frequencies, 30.4 and 98.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 62, + label = "ON=O", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.674151,0.0348554,-6.16819e-05,5.37645e-08,-1.8034e-11,-18242.1,25.8386], Tmin=(298.15,'K'), Tmax=(737.929,'K')), NASAPolynomial(coeffs=[4.63053,0.00610018,-3.22912e-06,9.55181e-10,-1.42461e-13,-19025,1.85884], Tmin=(737.929,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-151.349,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861614,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -34.46203361274815 [kcal/mol] +Sf298: 59.78456230743262 [cal/(mol-K)] +O 10.82398843 9.86076262 9.86076262 +O 12.92967773 10.16352172 10.16352172 +N 11.91682559 10.75545136 10.75545136 +H 10.06847963 10.47411889 10.47411889 +""", +) + + +entry( + index = 63, + label = "CCC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9054,0.0472686,-3.78035e-05,1.93147e-08,-4.59406e-12,-10664.5,37.0636], Tmin=(298.15,'K'), Tmax=(901.946,'K')), NASAPolynomial(coeffs=[-0.214687,0.0353381,-1.79663e-05,4.65515e-09,-5.31585e-13,-11150,24.3596], Tmin=(901.946,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-90.0231,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267122,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -19.333624652224785 [kcal/mol] +Sf298: 65.73693525045272 [cal/(mol-K)] +C 11.88673348 11.91830332 11.91830332 +C 13.2392585 11.25437599 11.25437599 +C 10.74022773 10.90738822 10.90738822 +H 11.67638594 12.65575456 12.65575456 +H 11.93838055 12.47742367 12.47742367 +H 13.48316258 10.53008154 10.53008154 +H 13.22595545 10.7191837 10.7191837 +H 14.04660604 11.98909297 11.98909297 +H 10.63668702 10.36395189 10.36395189 +H 9.78550598 11.39485878 11.39485878 +H 10.91895209 10.16991341 10.16991341 +""", +) + + +entry( + index = 64, + label = "CC(C)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.257513,0.0405584,-3.27885e-05,1.64542e-08,-4.02836e-12,-8607.6,-0.457243], Tmin=(298.15,'K'), Tmax=(743.864,'K')), NASAPolynomial(coeffs=[0.674286,0.0355477,-2.26844e-05,7.39849e-09,-9.84863e-13,-8746.22,-4.67691], Tmin=(743.864,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-70.9888,'kJ/mol'), Cp0=(0.000256316,'J/(mol*K)'), CpInf=(224.49,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -14.192935514233177 [kcal/mol] +Sf298: 17.57365910182041 [cal/(mol-K)] +45 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00362024 1.57728682 12.28633531 +Ru 2.72027102 1.57155508 12.31732769 +Ru 5.4663666 1.57990993 12.30659359 +Ru 1.3640412 3.93280839 12.31261621 +Ru 4.10077034 3.94544854 12.30645347 +Ru 6.80624034 3.93064637 12.3067432 +Ru 2.73524368 6.3086378 12.29947124 +Ru 5.45820352 6.30213514 12.2861723 +Ru 8.1818744 6.30936465 12.31256171 +Ru -0.00348566 -0.0004738 14.38727232 +Ru 2.72091518 -6.624e-05 14.38046197 +Ru 5.4755732 -0.00684514 14.38473503 +Ru 1.35880247 2.35920807 14.3805441 +Ru 4.04916961 2.33931737 14.38197872 +Ru 6.78862688 2.37423184 14.50000901 +Ru 2.73040314 4.74781172 14.38427991 +Ru 5.44832992 4.69508556 14.49919547 +Ru 8.21803282 4.74644718 14.39084 +C 7.23761959 4.18242775 17.02372993 +C 5.10222002 2.95319441 17.09389361 +C 6.14976682 3.55368458 16.15632658 +H 6.81159408 4.95747439 17.67677161 +H 8.07827466 4.68751555 16.49811176 +H 7.71644474 3.42296486 17.65783728 +H 5.55554484 2.19409254 17.74662509 +H 4.24683288 2.4543761 16.60244595 +H 4.66454388 3.73445282 17.73168134 +""", +) + + +entry( + index = 65, + label = "CC(=C)N", + molecule = """ +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.46417,0.0631447,-7.17554e-05,4.70831e-08,-1.28338e-11,240.802,38.7124], Tmin=(298.15,'K'), Tmax=(860.21,'K')), NASAPolynomial(coeffs=[3.15981,0.0323443,-1.80492e-05,5.46228e-09,-7.38233e-13,-898.849,7.75271], Tmin=(860.21,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(0.617912,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267145,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.9133550374357604 [kcal/mol] +Sf298: 69.54784488219269 [cal/(mol-K)] +N 11.20737225 11.15413885 11.15413885 +C 10.71472249 10.64341024 10.64341024 +C 11.73652502 11.02341399 11.02341399 +C 13.01965451 11.28335408 11.28335408 +H 10.26960089 9.66825699 9.66825699 +H 11.16844321 10.58748167 10.58748167 +H 9.90044402 11.37431155 11.37431155 +H 11.88942322 11.19264005 11.19264005 +H 10.44902274 10.52423749 10.52423749 +H 13.74363186 11.5536599 11.5536599 +H 13.36108647 11.24882469 11.24882469 +""", +) + + +entry( + index = 66, + label = "C[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.267748,0.0269612,-4.2303e-05,3.90268e-08,-1.46418e-11,-7182.66,-1.02655], Tmin=(298.15,'K'), Tmax=(646.46,'K')), NASAPolynomial(coeffs=[2.25875,0.0113309,-6.04148e-06,1.63794e-09,-1.85097e-13,-7509.37,-12.1137], Tmin=(646.46,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-59.3381,'kJ/mol'), Cp0=(2.58308e-08,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -12.655357294948606 [kcal/mol] +Sf298: 7.788995814713539 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00593444 1.5725062 12.30430029 +Ru 2.72558009 1.57337563 12.30648235 +Ru 5.46106195 1.57447229 12.30624304 +Ru 1.36546048 3.93399517 12.30492204 +Ru 4.09434897 3.94183406 12.30628796 +Ru 6.82677566 3.94126471 12.30611899 +Ru 2.73573712 6.30762921 12.30449674 +Ru 5.45984842 6.31104534 12.30422321 +Ru 8.18468764 6.3077331 12.30498018 +Ru -0.00147892 -0.0013068 14.38841397 +Ru 2.73216473 -0.00104727 14.38856823 +Ru 5.46079311 -0.03116189 14.38444577 +Ru 1.36557589 2.36616968 14.38861595 +Ru 4.11127266 2.37337373 14.41640809 +Ru 6.81241303 2.3739815 14.4163392 +Ru 2.70375851 4.74424245 14.38457279 +Ru 5.46235476 4.71178475 14.41668802 +Ru 8.21967892 4.74531888 14.38437128 +C 5.47998674 3.16316935 16.16860884 +H 6.36620284 2.65014623 16.59549369 +H 4.59347223 2.64993322 16.59478572 +H 5.4796988 4.18530463 16.59954012 +""", +) + + +entry( + index = 67, + label = "CN=C=C=C", + molecule = """ +1 N u0 p1 c0 {2,S} {5,D} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.52284,0.063424,-8.39831e-05,6.37601e-08,-1.97866e-11,30442.8,35.6334], Tmin=(298.15,'K'), Tmax=(774.978,'K')), NASAPolynomial(coeffs=[4.43682,0.0275046,-1.44644e-05,3.96148e-09,-4.97484e-13,29364,3.83077], Tmin=(774.978,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(252.576,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241309,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 63.357603379541594 [kcal/mol] +Sf298: 73.43783695706952 [cal/(mol-K)] +N 11.93788698 10.24694472 10.24694472 +C 10.89963832 10.85345647 10.85345647 +C 15.68083046 10.9495441 10.9495441 +C 14.38806989 10.71803234 10.71803234 +C 13.13741539 10.50276526 10.50276526 +H 11.29971105 11.51707906 11.51707906 +H 10.21925872 11.41288983 11.41288983 +H 10.32166401 10.05255497 10.05255497 +H 16.07475151 11.61987517 11.61987517 +H 16.4119431 10.48278691 10.48278691 +""", +) + + +entry( + index = 68, + label = "O", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.267073,0.0254739,-6.27836e-05,6.96854e-08,-2.82947e-11,-28438.5,16.5233], Tmin=(298.15,'K'), Tmax=(630.898,'K')), NASAPolynomial(coeffs=[4.8278,-0.00344014,5.95707e-06,-2.94808e-09,4.85337e-13,-29014,-3.37916], Tmin=(630.898,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-235.653,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000603211,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -54.961238211113766 [kcal/mol] +Sf298: 46.51495173663463 [cal/(mol-K)] +O 10.81204698 10.577301 10.577301 +H 10.04910847 9.98608961 9.98608961 +H 11.57579312 9.98705571 9.98705571 +""", +) + + +entry( + index = 69, + label = "O=C(O)CO", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.11117,0.0625134,-8.06412e-05,5.62429e-08,-1.5853e-11,-74398.2,38.7298], Tmin=(298.15,'K'), Tmax=(842.546,'K')), NASAPolynomial(coeffs=[4.47534,0.0264897,-1.6496e-05,5.47856e-09,-7.87467e-13,-75676.4,3.43045], Tmin=(842.546,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-619.65,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.002154,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -145.37917257062358 [kcal/mol] +Sf298: 72.56958968600124 [cal/(mol-K)] +O 10.17585679 11.07061292 11.07061292 +O 13.66142289 12.06310669 12.06310669 +O 12.69005063 10.02815862 10.02815862 +C 11.27387567 11.95611766 11.95611766 +C 12.59486133 11.22728486 11.22728486 +H 11.22170701 12.72524815 12.72524815 +H 11.26254685 12.4736838 12.4736838 +H 10.54070524 10.18404151 10.18404151 +H 14.46361359 11.52229215 11.52229215 +""", +) + + +entry( + index = 70, + label = "OCO", + molecule = """ +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.12477,0.0432926,-5.52029e-05,3.91316e-08,-1.12469e-11,-47900,32.7846], Tmin=(298.15,'K'), Tmax=(831.002,'K')), NASAPolynomial(coeffs=[3.01905,0.0185318,-1.05062e-05,3.27211e-09,-4.58382e-13,-48754.9,8.92115], Tmin=(831.002,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-398.976,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163724,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -93.4503572927853 [kcal/mol] +Sf298: 62.503019846308455 [cal/(mol-K)] +O 10.04686046 11.76241187 11.76241187 +O 12.26216485 11.29779411 11.29779411 +C 10.99413782 10.7649839 10.7649839 +H 11.05203484 10.11428847 10.11428847 +H 10.67712078 10.19673231 10.19673231 +H 9.88926228 12.31417369 12.31417369 +H 12.62159088 11.74449433 11.74449433 +""", +) + + +entry( + index = 71, + label = "1Ou0p2c0{2,S}{5,S}2Nu0p1c0{1,S}{3,S}{4,S}{6,vdW}3Hu0p0c0{2,S}4Hu0p0c0{2,S}5Hu0p0c0{1,S}6Xu0p0c0{2,vdW}", + molecule = +""" +1 X u0 p0 c0 {3,vdW} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,vdW} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.441064,0.0257934,-3.25422e-05,2.38869e-08,-7.2735e-12,-17755.6,5.64988], Tmin=(298.15,'K'), Tmax=(766.982,'K')), NASAPolynomial(coeffs=[2.8243,0.0133642,-8.23432e-06,2.75839e-09,-3.86601e-13,-18121.2,-5.21561], Tmin=(766.982,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-147.49,'kJ/mol'), Cp0=(8.32386,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -33.23056251964459 [kcal/mol] +Sf298: 29.014247210820898 [cal/(mol-K)] +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00021564 1.57613798 12.30328819 +Ru 2.72692993 1.58041987 12.31114221 +Ru 5.45866698 1.57871763 12.30816366 +Ru 1.3602067 3.93791507 12.30000133 +Ru 4.09693202 3.94026122 12.29580291 +Ru 6.82194493 3.94127962 12.30842054 +Ru 2.73044914 6.31043686 12.29974493 +Ru 5.45449578 6.30511064 12.31125498 +Ru 8.1895839 6.30490718 12.31359589 +Ru 0.00433048 -0.0170419 14.38770678 +Ru 2.73056671 4.97e-05 14.38910453 +Ru 5.44412387 -0.01934497 14.38312844 +Ru 1.38305112 2.37033313 14.38701424 +Ru 4.06987834 2.36848981 14.38475486 +Ru 6.81992725 2.36784677 14.46247175 +Ru 2.7285777 4.73076588 14.39721382 +Ru 5.44405273 4.74910786 14.38533458 +Ru 8.19963904 4.75277304 14.38289696 +O 7.86301484 1.75417566 17.35926383 +N 6.74482848 2.40965319 16.67190831 +H 6.72421427 3.38413924 16.97801901 +H 5.88468336 1.9468629 16.9717976 +H 7.68362594 1.8453621 18.31355711 + + The two lowest frequencies, 34.7 and 68.4 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 72, + label = "CN=CC", + molecule = """ +1 N u0 p1 c0 {3,S} {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.78649,0.055469,-5.74104e-05,3.75726e-08,-1.07617e-11,1872.26,37.3577], Tmin=(298.15,'K'), Tmax=(806.729,'K')), NASAPolynomial(coeffs=[1.54495,0.033991,-1.74722e-05,4.56602e-09,-5.32497e-13,1173.45,17.3915], Tmin=(806.729,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(14.5622,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00267181,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 6.0955749430268735 [kcal/mol] +Sf298: 71.08959348562357 [cal/(mol-K)] +N 12.86365885 10.86050628 10.86050628 +C 10.55442135 11.5993865 11.5993865 +C 14.25552961 11.02353184 11.02353184 +C 12.00710985 11.68385564 11.68385564 +H 10.36364661 10.73365219 10.73365219 +H 10.24212761 12.50723795 12.50723795 +H 9.94163962 11.53472352 11.53472352 +H 14.86805193 11.13446176 11.13446176 +H 14.59356737 10.11451318 10.11451318 +H 14.43364407 11.88500737 11.88500737 +H 12.2981564 12.50758864 12.50758864 +""", +) + + +entry( + index = 73, + label = "[Pt]N=C", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.37314,0.0316626,-4.20064e-05,2.96675e-08,-8.47004e-12,-12142.7,4.3219], Tmin=(298.15,'K'), Tmax=(822.35,'K')), NASAPolynomial(coeffs=[2.27029,0.013941,-9.68208e-06,3.46313e-09,-5.03916e-13,-12742,-12.543], Tmin=(822.35,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.324,'kJ/mol'), Cp0=(0.00385272,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.777551257058963 [kcal/mol] +Sf298: 8.573410372147467 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00792138 1.57841758 12.31716565 +Ru 2.7342722 1.57462775 12.29739195 +Ru 5.46868883 1.58276975 12.31448452 +Ru 1.36076606 3.9472369 12.31570368 +Ru 4.10079814 3.94798285 12.313284 +Ru 6.83823475 3.93343741 12.26852488 +Ru 2.73133467 6.30577798 12.29125596 +Ru 5.45701623 6.29814545 12.31409875 +Ru 8.18981236 6.29611401 12.31379533 +Ru -0.01505214 0.02553269 14.39233792 +Ru 2.72307657 0.04911366 14.37648398 +Ru 5.46202957 0.00276425 14.39301285 +Ru 1.41476129 2.33803688 14.37707487 +Ru 4.05196259 2.3502872 14.37752609 +Ru 6.82083602 2.30522071 14.47760431 +Ru 2.70418444 4.73277375 14.39162961 +Ru 5.42421561 4.75520816 14.45312546 +Ru 8.24784304 4.7679985 14.4729134 +N 6.87341364 3.92579271 15.6949191 +C 5.98222984 4.47188316 16.58612029 +H 6.274238 5.3836139 17.1008711 +H 5.32869921 3.79488705 17.13009703 +""", +) + + +entry( + index = 74, + label = "CCCC(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.9148,0.0796302,-8.10205e-05,4.71963e-08,-1.16329e-11,-59963,47.1949], Tmin=(298.15,'K'), Tmax=(920.326,'K')), NASAPolynomial(coeffs=[2.60593,0.0469448,-2.77509e-05,8.61095e-09,-1.15202e-12,-61347.3,11.5357], Tmin=(920.326,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-500.833,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344673,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.28923056788105 [kcal/mol] +Sf298: 78.93289304715164 [cal/(mol-K)] +O 14.70420011 11.33884285 11.33884285 +O 13.42929974 12.31709794 12.31709794 +C 10.97443141 11.69482361 11.69482361 +C 12.34210248 11.14751246 11.14751246 +C 10.74910164 13.15338616 13.15338616 +C 13.50131184 11.68642576 11.68642576 +H 10.20419763 11.06125702 11.06125702 +H 10.87097318 11.59736311 11.59736311 +H 12.37553764 10.05761745 10.05761745 +H 12.54615616 11.33897575 11.33897575 +H 11.48632217 13.81092549 13.81092549 +H 10.81859929 13.27215791 13.27215791 +H 9.75816199 13.49234466 13.49234466 +H 15.39503625 11.67630425 11.67630425 +""", +) + + +entry( + index = 75, + label = "C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,T} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,T} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.37962,0.0355877,-3.75694e-05,2.14678e-08,-5.05648e-12,-4737,12.7751], Tmin=(298.15,'K'), Tmax=(961.855,'K')), NASAPolynomial(coeffs=[2.44501,0.0196871,-1.278e-05,4.29117e-09,-5.93344e-13,-5472.97,-5.52889], Tmin=(961.855,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-40.5738,'kJ/mol'), Cp0=(8.31461,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.669479145341259 [kcal/mol] +Sf298: 27.883822703012974 [cal/(mol-K)] +42 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00298118 1.58460576 12.31187685 +Ru 2.72960376 1.57616145 12.30670429 +Ru 5.46031842 1.5844369 12.30893829 +Ru 1.35640595 3.93883321 12.31175959 +Ru 4.10113673 3.9390319 12.30860922 +Ru 6.82217087 3.94217989 12.29521403 +Ru 2.73020302 6.30510912 12.29735864 +Ru 5.46409364 6.30038787 12.30830934 +Ru 8.18287646 6.30060491 12.30877498 +Ru 0.00223892 -0.00255638 14.39379651 +Ru 2.72895515 0.03939104 14.38820865 +Ru 5.45993 0.0011366 14.39079812 +Ru 1.39802836 2.34553291 14.38680944 +Ru 4.06024301 2.34563836 14.38838804 +Ru 6.827347 2.30107557 14.46756339 +Ru 2.73460919 4.72944828 14.39349069 +Ru 5.4169767 4.7543735 14.47369988 +Ru 8.24788678 4.76004859 14.46759586 +C 6.99563068 3.84026322 17.12299152 +C 6.13152867 4.32994357 18.03540457 +C 6.83787198 3.93702935 15.67974319 +H 7.89404748 3.32879715 17.46721621 +H 5.22331215 4.8423932 17.73831291 +H 6.3232783 4.22230962 19.09590405 + + The two lowest frequencies, 0.0 and 93.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 76, + label = "[Pt]=CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,D} {3,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.32019,0.0528324,-6.15178e-05,3.80058e-08,-9.5471e-12,-2315.49,11.1798], Tmin=(298.15,'K'), Tmax=(920.023,'K')), NASAPolynomial(coeffs=[2.91368,0.0257369,-1.73535e-05,6.0123e-09,-8.55852e-13,-3462.87,-18.377], Tmin=(920.023,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-20.7995,'kJ/mol'), Cp0=(2.54188e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -2.844213114301464 [kcal/mol] +Sf298: 11.115270533127497 [cal/(mol-K)] +43 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00547307 1.5797132 12.30197906 +Ru 2.73132307 1.57105938 12.29586015 +Ru 5.45168101 1.58533042 12.28199089 +Ru 1.36135184 3.94114731 12.3136062 +Ru 4.09953853 3.93828085 12.31572151 +Ru 6.81379557 3.94354963 12.28089611 +Ru 2.72756498 6.30730198 12.31281965 +Ru 5.46531239 6.30517494 12.29656693 +Ru 8.19252435 6.30338703 12.33188976 +Ru 0.03403861 -0.02176046 14.38277708 +Ru 2.71561533 0.01019466 14.37702573 +Ru 5.48754508 0.00495475 14.4270019 +Ru 1.40211371 2.34522437 14.38201757 +Ru 4.04473868 2.37417309 14.46974925 +Ru 6.86515648 2.34236871 14.4535097 +Ru 2.73806818 4.72503001 14.388615 +Ru 5.42543854 4.77147077 14.46851094 +Ru 8.20273385 4.70413643 14.4292039 +C 5.96106234 2.8798179 16.84815452 +C 6.63705734 3.89803407 15.8996891 +C 5.41071742 1.78437242 15.90905977 +H 5.15528482 3.35095179 17.42951388 +H 6.68610906 2.46337095 17.56093091 +H 7.42735777 4.48748951 16.43790325 +H 5.29344038 0.80825946 16.44784223 +""", +) + + +entry( + index = 77, + label = "C=C=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.882563,0.0378098,-6.33135e-05,5.49994e-08,-1.85836e-11,-13287,25.849], Tmin=(298.15,'K'), Tmax=(732.464,'K')), NASAPolynomial(coeffs=[4.43634,0.00876188,-3.82423e-06,8.5166e-10,-1.01461e-13,-14066.2,1.84456], Tmin=(732.464,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-110.258,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112021,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -24.502287875185477 [kcal/mol] +Sf298: 59.07074853595127 [cal/(mol-K)] +O 12.92617344 10.7518839 10.7518839 +C 10.56662118 10.94028918 10.94028918 +C 11.81327356 10.841302 10.841302 +H 10.05145582 10.06385176 10.06385176 +H 10.06449677 11.89497849 11.89497849 +""", +) + + +entry( + index = 78, + label = "O=C(O)O[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {5,S} {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {1,S} {5,S} +5 C u0 p0 c0 {2,S} {3,D} {4,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.477544,0.0365598,-4.69917e-05,3.10704e-08,-8.28934e-12,-94657.4,9.56472], Tmin=(298.15,'K'), Tmax=(862.669,'K')), NASAPolynomial(coeffs=[3.69202,0.0172265,-1.33754e-05,5.09192e-09,-7.6085e-13,-95376.8,-9.9351], Tmin=(862.669,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-787.381,'kJ/mol'), Cp0=(8.31455,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -185.87039795482363 [kcal/mol] +Sf298: 31.61670450326455 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00667127 1.57570631 12.31235673 +Ru 2.73087024 1.5744737 12.30855992 +Ru 5.46293045 1.57759245 12.29687058 +Ru 1.36291157 3.93880655 12.31967178 +Ru 4.09774063 3.94120667 12.30710285 +Ru 6.82060463 3.93516528 12.31367563 +Ru 2.73168554 6.30661631 12.3057527 +Ru 5.45740215 6.30322827 12.31336848 +Ru 8.1888323 6.30619288 12.30800669 +Ru -0.00604369 0.00141235 14.42487987 +Ru 2.76984337 0.02352882 14.3715938 +Ru 5.4412631 -0.00317301 14.38506344 +Ru 1.37023481 2.37872508 14.37654063 +Ru 4.08265838 2.35043883 14.38607191 +Ru 6.81914567 2.36177129 14.3823466 +Ru 2.68554572 4.70263825 14.3731509 +Ru 5.45622402 4.72783832 14.42940753 +Ru 8.20520606 4.72601285 14.37755532 +O 4.75589848 5.87317361 18.47932406 +O 5.34270608 4.92998382 16.56772789 +O 4.18950985 6.9038157 16.56589686 +C 4.76026656 5.90785182 17.12429296 +H 4.29314416 6.66685748 18.79181198 + + The two lowest frequencies, 65.5 and 94.2 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 79, + label = "CCC(=O)CC", + molecule = """ +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.03364,0.084042,-8.07602e-05,4.63864e-08,-1.15838e-11,-32899.1,48.9375], Tmin=(298.15,'K'), Tmax=(899.008,'K')), NASAPolynomial(coeffs=[1.80479,0.0536127,-2.99839e-05,8.72938e-09,-1.111e-12,-34128.6,16.6747], Tmin=(899.008,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.801,'kJ/mol'), Cp0=(0.00034474,'J/(mol*K)'), CpInf=(0.00396413,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.18749325070135 [kcal/mol] +Sf298: 83.67203976286503 [cal/(mol-K)] +O 13.65590338 12.00468953 12.00468953 +C 14.26826801 10.98684613 10.98684613 +C 11.9465839 12.07753404 12.07753404 +C 15.63576152 10.63628239 10.63628239 +C 10.87924296 11.11572323 11.11572323 +C 13.33301651 11.72301205 11.72301205 +H 13.73873248 10.08773005 10.08773005 +H 14.37024223 11.60850653 11.60850653 +H 11.94042699 12.05563566 12.05563566 +H 11.72096554 13.09724776 13.09724776 +H 16.23681689 10.09874219 10.09874219 +H 15.53593433 10.01017213 10.01017213 +H 16.17570591 11.53748504 11.53748504 +H 10.8774677 11.13271464 11.13271464 +H 11.0655536 10.0900154 10.0900154 +H 9.88735099 11.40337531 11.40337531 +""", +) + + +entry( + index = 80, + label = "CC(O)=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.941049,0.0470122,-6.1085e-05,4.46485e-08,-1.34975e-11,-31830.9,1.72027], Tmin=(298.15,'K'), Tmax=(768.596,'K')), NASAPolynomial(coeffs=[3.48999,0.0239515,-1.60789e-05,5.61058e-09,-7.99557e-13,-32512.1,-18.4907], Tmin=(768.596,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-264.33,'kJ/mol'), Cp0=(7.53073e-05,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -60.5722199184933 [kcal/mol] +Sf298: 15.944592583632843 [cal/(mol-K)] +43 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0041873 1.5782761 12.29307604 +Ru 2.72228343 1.57477825 12.31245982 +Ru 5.46271776 1.58248346 12.30324342 +Ru 1.36575731 3.94022744 12.31232227 +Ru 4.103822 3.94108311 12.30537344 +Ru 6.81577778 3.93519373 12.30235095 +Ru 2.7364377 6.30917447 12.29484482 +Ru 5.46136486 6.30094412 12.29128516 +Ru 8.18846529 6.3081198 12.31271 +Ru 0.00392005 0.00017533 14.38885833 +Ru 2.73445091 0.01998559 14.38109414 +Ru 5.4801384 0.01483418 14.38764249 +Ru 1.381354 2.35902551 14.38161156 +Ru 4.05026883 2.33977373 14.37642004 +Ru 6.79969248 2.36066482 14.49308224 +Ru 2.7527445 4.74278915 14.38568819 +Ru 5.43858633 4.71787758 14.49523158 +Ru 8.22726005 4.75178018 14.39778142 +O 7.61942144 4.32957375 16.51731327 +C 5.58856242 3.27223697 17.31499994 +C 6.36448764 3.66390628 16.07024993 +H 4.63807217 2.79974166 17.06003713 +H 6.17546786 2.57267725 17.92226313 +H 5.36623372 4.15576183 17.93050766 +H 7.38809919 5.14154556 17.00792842 +""", +) + + +entry( + index = 81, + label = "N[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.15605,0.0267304,-4.15313e-05,3.26791e-08,-9.98238e-12,-12212.5,3.14038], Tmin=(298.15,'K'), Tmax=(801.705,'K')), NASAPolynomial(coeffs=[2.88363,0.00657605,-3.82406e-06,1.32485e-09,-2.05515e-13,-12860.3,-15.4561], Tmin=(801.705,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-101.825,'kJ/mol'), Cp0=(1.53225e-07,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.204149199301764 [kcal/mol] +Sf298: 5.851244556050338 [cal/(mol-K)] +39 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00548778 1.56587179 12.30202692 +Ru 2.7250267 1.57329633 12.30548202 +Ru 5.46654875 1.57634075 12.30520066 +Ru 1.36249861 3.93524586 12.30644959 +Ru 4.09842503 3.9460152 12.30522006 +Ru 6.81714822 3.93589783 12.3038279 +Ru 2.73531054 6.30753932 12.29958812 +Ru 5.44818493 6.30478289 12.30202916 +Ru 8.1841044 6.30480892 12.30644233 +Ru -0.00914509 -0.00531914 14.39052113 +Ru 2.73347294 -0.00168855 14.38157844 +Ru 5.45697659 -0.00719161 14.39053548 +Ru 1.36529558 2.36811338 14.38158014 +Ru 4.03481456 2.3295136 14.36274191 +Ru 6.80189521 2.38720546 14.46870498 +Ru 2.72227332 4.72947758 14.39054783 +Ru 5.46830592 4.69705718 14.46873384 +Ru 8.2437445 4.75953525 14.36356511 +N 6.11988127 3.53332995 16.13639444 +H 5.41585674 3.12688609 16.74745063 +H 6.83663768 3.94713829 16.72746478 +""", +) + + +entry( + index = 82, + label = "C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.758075,0.0238798,-3.40509e-05,2.6295e-08,-8.20718e-12,-4313.08,0.90974], Tmin=(298.15,'K'), Tmax=(762.775,'K')), NASAPolynomial(coeffs=[1.91675,0.00985343,-6.46897e-06,2.18914e-09,-3.06741e-13,-4721.16,-11.2705], Tmin=(762.775,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-35.8992,'kJ/mol'), Cp0=(2.16154e-17,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -7.4143998949340295 [kcal/mol] +Sf298: 4.791023050694849 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00383396 1.58573827 12.30688104 +Ru 2.72545255 1.57355168 12.30617943 +Ru 5.46366241 1.58296818 12.31415132 +Ru 1.36913019 3.9444546 12.31586754 +Ru 4.10270802 3.94018811 12.31413227 +Ru 6.81415414 3.93414511 12.27799495 +Ru 2.73429957 6.30697218 12.29527009 +Ru 5.46620727 6.29629867 12.30687732 +Ru 8.19541437 6.30595167 12.31588233 +Ru 0.00522424 0.0030144 14.39174345 +Ru 2.73701147 0.03814776 14.3826174 +Ru 5.47711424 0.01659504 14.39035779 +Ru 1.40154794 2.35126326 14.3826075 +Ru 4.05941146 2.34371464 14.38464933 +Ru 6.83040896 2.31390308 14.47685567 +Ru 2.75291202 4.73503252 14.39036115 +Ru 5.41910224 4.75838399 14.47684325 +Ru 8.21025314 4.74019815 14.41828468 +C 6.76568897 3.90620683 15.81732919 +H 6.33193055 3.65586596 16.79343677 +H 7.74178335 4.46969027 16.19148755 +""", +) + + +entry( + index = 83, + label = "O[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0577601,0.0234301,-4.5781e-05,4.17736e-08,-1.44372e-11,-34227,-1.61318], Tmin=(298.15,'K'), Tmax=(718.272,'K')), NASAPolynomial(coeffs=[3.75564,0.00219349,-1.43152e-06,6.10212e-10,-1.09943e-13,-34774.8,-18.7487], Tmin=(718.272,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-284.039,'kJ/mol'), Cp0=(8.55977e-09,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -66.6352688343963 [kcal/mol] +Sf298: 6.651538159666726 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00618569 1.57281569 12.31487817 +Ru 2.72974343 1.57602784 12.29887277 +Ru 5.4665848 1.57295371 12.31523875 +Ru 1.36485649 3.94749855 12.31517661 +Ru 4.09550436 3.94773619 12.31523483 +Ru 6.82494897 3.94039296 12.2757735 +Ru 2.73049449 6.30476397 12.29555969 +Ru 5.45384304 6.30070777 12.31487395 +Ru 8.19590467 6.30072273 12.31518691 +Ru -0.00251648 -0.0014699 14.3913395 +Ru 2.72998157 0.04056486 14.37611324 +Ru 5.46369661 -0.00154986 14.39098638 +Ru 1.40013264 2.34396866 14.37611028 +Ru 4.05938292 2.34369899 14.37615465 +Ru 6.82549466 2.34236111 14.41875548 +Ru 2.73051045 4.73247318 14.390977 +Ru 5.4412845 4.73989202 14.41876316 +Ru 8.20939614 4.73969851 14.41893099 +O 6.82509604 3.94051217 15.93422027 +H 6.82434198 3.94017716 16.90292367 +""", +) + + +entry( + index = 84, + label = "O=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.31759,0.0107326,-1.82158e-05,1.67221e-08,-6.17956e-12,-37786.4,0.902857], Tmin=(298.15,'K'), Tmax=(650.938,'K')), NASAPolynomial(coeffs=[2.40213,0.00406834,-2.85922e-06,9.94897e-10,-1.39494e-13,-37927.6,-3.86382], Tmin=(650.938,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-313.707,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(41.5723,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -73.6216115946934 [kcal/mol] +Sf298: 21.72831226409649 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00447302 1.57285571 12.32336492 +Ru 2.73401097 1.57319114 12.32336329 +Ru 5.45996425 1.58658164 12.29916948 +Ru 1.36515324 3.9455335 12.32354482 +Ru 4.08929583 3.93719505 12.29214653 +Ru 6.83065829 3.93654853 12.29233521 +Ru 2.7392444 6.29939577 12.29900808 +Ru 5.45941944 6.31053356 12.29199199 +Ru 8.18014719 6.29917274 12.29930401 +Ru -0.00923594 0.01538443 14.38786044 +Ru 2.73890957 0.01601903 14.38735098 +Ru 5.46031883 -1.569e-05 14.38634458 +Ru 1.36470708 2.3633907 14.38981228 +Ru 4.08487439 2.34719562 14.38720755 +Ru 6.83472739 2.34652215 14.38766098 +Ru 2.71144563 4.7285133 14.38749713 +Ru 5.45985727 4.72792459 14.53807641 +Ru 8.20938323 4.72838601 14.38751156 +O 5.46521982 4.71883619 17.58754557 +C 5.46310206 4.72240081 16.42339914 + + The two lowest frequencies, 0.0 and 75.3 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 85, + label = "[Pt]CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.9132,0.0502476,-5.07336e-05,2.8388e-08,-6.717e-12,-4403.44,10.6855], Tmin=(298.15,'K'), Tmax=(924.639,'K')), NASAPolynomial(coeffs=[1.27894,0.03211,-2.1306e-05,7.16796e-09,-9.7887e-13,-5178.59,-9.21019], Tmin=(924.639,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-37.8878,'kJ/mol'), Cp0=(0.0494156,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -6.826461407710344 [kcal/mol] +Sf298: 14.00377232113464 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00102661 1.56407698 12.31342571 +Ru 2.73643784 1.57356782 12.32246322 +Ru 5.46342746 1.57244641 12.29050942 +Ru 1.36120187 3.93489264 12.29971079 +Ru 4.10787141 3.95553345 12.32255684 +Ru 6.81680025 3.95325374 12.31026757 +Ru 2.73808801 6.3032235 12.3105799 +Ru 5.44958654 6.3146706 12.25925689 +Ru 8.19049868 6.30562676 12.3160055 +Ru -0.04002068 -0.00218868 14.49165838 +Ru 2.74911164 -0.0202661 14.42303444 +Ru 5.47910317 -0.00589261 14.3922749 +Ru 1.36908263 2.39695798 14.37258135 +Ru 4.08222537 2.35759014 14.39101662 +Ru 6.86093993 2.33039314 14.38616563 +Ru 2.6806934 4.70468434 14.3751682 +Ru 5.475485 4.63785791 14.50740132 +Ru 8.23653118 4.70514035 14.37952173 +C 5.09401768 5.40644868 17.07819523 +C 5.29752895 3.96625476 16.57404422 +C 5.38420785 6.27553161 15.83822708 +H 5.76721415 5.65322835 17.90785896 +H 4.06541752 5.57192418 17.41185675 +H 4.46355496 3.29790397 16.81712734 +H 6.22843365 3.52498443 16.93383456 +H 6.26694339 6.99654368 16.16860671 +""", +) + + +entry( + index = 86, + label = "C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.52412,0.0328418,-4.42121e-05,3.13053e-08,-8.90001e-12,-7419.13,5.03887], Tmin=(298.15,'K'), Tmax=(830.462,'K')), NASAPolynomial(coeffs=[2.47316,0.0135892,-9.43906e-06,3.39177e-09,-4.97322e-13,-8083.07,-13.5033], Tmin=(830.462,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-62.1464,'kJ/mol'), Cp0=(0.0039264,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.40876091463739 [kcal/mol] +Sf298: 8.819525576167207 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00218887 1.58281007 12.30926414 +Ru 2.72502733 1.57221543 12.3047351 +Ru 5.46239579 1.5826192 12.31462571 +Ru 1.36261125 3.9434597 12.31155809 +Ru 4.10282412 3.93842236 12.31472942 +Ru 6.81779384 3.93546363 12.28590046 +Ru 2.7327353 6.30525172 12.29556166 +Ru 5.46521319 6.297707 12.30957621 +Ru 8.19137882 6.29962956 12.31145929 +Ru 0.00381056 0.00059411 14.39456198 +Ru 2.73642712 0.03697676 14.38168704 +Ru 5.47436792 0.0178769 14.39386453 +Ru 1.40195092 2.34949362 14.38158456 +Ru 4.05288807 2.33841389 14.38466788 +Ru 6.82589862 2.2965883 14.48017153 +Ru 2.75533389 4.7305453 14.39400808 +Ru 5.40598588 4.7595951 14.48195541 +Ru 8.23487531 4.75207469 14.44922734 +C 7.66934595 4.41078504 16.64955603 +C 6.7756567 3.90702757 15.68632473 +H 7.44383826 5.33436455 17.17647804 +H 8.35749832 3.74413344 17.1628793 +""", +) + + +entry( + index = 87, + label = "COCO", + molecule = """ +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.77331,0.0542658,-5.95473e-05,3.93324e-08,-1.10649e-11,-44518.7,37.2972], Tmin=(298.15,'K'), Tmax=(827.24,'K')), NASAPolynomial(coeffs=[2.13442,0.0305357,-1.65196e-05,4.65757e-09,-5.86128e-13,-45330.7,14.5509], Tmin=(827.24,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-371.164,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241297,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.22199193682603 [kcal/mol] +Sf298: 70.24722738493732 [cal/(mol-K)] +O 12.26630718 11.90770432 11.90770432 +O 10.02251437 11.41898174 11.41898174 +C 11.22569177 11.01586844 11.01586844 +C 13.53019065 11.54528388 11.54528388 +H 11.16154844 11.0041779 11.0041779 +H 11.42432568 10.00242838 10.00242838 +H 14.24734098 12.28800938 12.28800938 +H 13.84564287 10.5514876 10.5514876 +H 13.50398245 11.54729122 11.54729122 +H 9.81352826 12.30796663 12.30796663 +""", +) + + +entry( + index = 88, + label = "NC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.45021,0.0199697,-1.92627e-05,1.17806e-08,-3.31923e-12,-6483.27,0.247764], Tmin=(298.15,'K'), Tmax=(742.062,'K')), NASAPolynomial(coeffs=[2.32337,0.0152631,-9.74908e-06,3.23383e-09,-4.399e-13,-6612.86,-3.70428], Tmin=(742.062,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.2275,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.557365693160094 [kcal/mol] +Sf298: 27.230249150217 [cal/(mol-K)] +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00398894 1.58301455 12.30580109 +Ru 2.72391183 1.57280275 12.30629488 +Ru 5.46052591 1.58184837 12.30938524 +Ru 1.36756067 3.94151768 12.31114036 +Ru 4.10011638 3.93812367 12.30949175 +Ru 6.80963923 3.93153771 12.2885734 +Ru 2.73205006 6.30569004 12.29095822 +Ru 5.46372855 6.29755004 12.30589636 +Ru 8.19203304 6.3061467 12.31110057 +Ru -0.00207648 -0.00103862 14.39064557 +Ru 2.73018898 0.03590459 14.38316591 +Ru 5.47139614 0.01506712 14.38691822 +Ru 1.3961265 2.34668315 14.38309852 +Ru 4.05821727 2.34315978 14.38716662 +Ru 6.82920544 2.32532642 14.48011562 +Ru 2.74857742 4.73097658 14.3868641 +Ru 5.4281499 4.75196948 14.48000442 +Ru 8.20238188 4.73583457 14.41953663 +N 6.32384984 3.65050711 17.15363677 +C 6.78165592 3.91520581 15.878006 +H 6.81685578 3.94774698 17.98361556 +H 5.45485342 3.15502791 17.27517294 +H 7.79689378 4.5013689 16.15609153 + + The two lowest frequencies, 0.0 and 83.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 89, + label = "O=C=CCC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {10,S} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.99532,0.0692475,-9.12656e-05,6.64448e-08,-1.96845e-11,-31504.4,39.1968], Tmin=(298.15,'K'), Tmax=(804.639,'K')), NASAPolynomial(coeffs=[4.94065,0.0297987,-1.77296e-05,5.52163e-09,-7.56873e-13,-32781.6,2.63491], Tmin=(804.639,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-262.733,'kJ/mol'), Cp0=(0.000344704,'J/(mol*K)'), CpInf=(0.00241294,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -59.62741329940854 [kcal/mol] +Sf298: 78.02360524461382 [cal/(mol-K)] +O 9.59523671 12.18649689 12.18649689 +O 15.11982895 11.84170521 11.84170521 +C 11.58363808 11.56839534 11.56839534 +C 12.83538495 11.16890726 11.16890726 +C 10.71215258 12.47422811 12.47422811 +C 14.04567154 11.52512942 11.52512942 +H 11.00137995 10.69164185 10.69164185 +H 11.85618526 12.12425565 12.12425565 +H 12.75824789 10.5595057 10.5595057 +H 11.19531599 13.42797102 13.42797102 +""", +) + + +entry( + index = 90, + label = "O=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.116263,0.0136753,-2.49684e-05,2.12181e-08,-6.91434e-12,-37005.1,-0.967865], Tmin=(298.15,'K'), Tmax=(749.905,'K')), NASAPolynomial(coeffs=[2.01975,0.00228145,-2.17695e-06,9.55821e-10,-1.59146e-13,-37325.4,-10.6581], Tmin=(749.905,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-307.429,'kJ/mol'), Cp0=(7.96057e-19,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -72.75992376016146 [kcal/mol] +Sf298: 3.0005223119356037 [cal/(mol-K)] +37 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.01271284 1.57693849 12.31957289 +Ru 2.72714009 1.57455326 12.3005932 +Ru 5.4677607 1.57717249 12.31971797 +Ru 1.35519719 3.94653106 12.31968721 +Ru 4.09971447 3.94662903 12.31968937 +Ru 6.82247963 3.93894867 12.2674522 +Ru 2.72784052 6.30322234 12.29484963 +Ru 5.45412548 6.2930073 12.31955186 +Ru 8.19025322 6.29281686 12.31971052 +Ru -0.00218429 -0.00123244 14.39473067 +Ru 2.7259671 0.05134995 14.37826299 +Ru 5.45475401 -0.00156485 14.39416114 +Ru 1.40742235 2.33511907 14.378281 +Ru 4.04407063 2.33485185 14.37843096 +Ru 6.82063161 2.28172326 14.46135373 +Ru 2.72598601 4.72470777 14.39413706 +Ru 5.38633793 4.76595656 14.46131392 +Ru 8.25347923 4.76510718 14.46140436 +O 6.8185099 3.93668292 15.59669814 +""", +) + + +entry( + index = 91, + label = "NO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.32973,0.0293769,-4.16953e-05,3.18476e-08,-9.81443e-12,-23111.5,-0.290104], Tmin=(298.15,'K'), Tmax=(767.255,'K')), NASAPolynomial(coeffs=[2.90931,0.0124906,-8.68221e-06,3.16263e-09,-4.67845e-13,-23608.6,-15.0585], Tmin=(767.255,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.753,'kJ/mol'), Cp0=(1.21683e-05,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.14585213900147 [kcal/mol] +Sf298: 9.927991689420704 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00838336 1.5756309 12.31383647 +Ru 2.7281117 1.5765022 12.30812368 +Ru 5.46517826 1.57515249 12.31027268 +Ru 1.36979768 3.94227841 12.30422326 +Ru 4.09435199 3.94717654 12.30943181 +Ru 6.82566329 3.94242866 12.28465844 +Ru 2.72925985 6.30544098 12.2959504 +Ru 5.45345744 6.30013915 12.3125495 +Ru 8.19293911 6.3096652 12.30432663 +Ru -0.00386249 -0.00012982 14.39429045 +Ru 2.72430871 0.03363875 14.37482556 +Ru 5.46459715 0.0053165 14.38888741 +Ru 1.3879096 2.34683057 14.37610464 +Ru 4.05183155 2.34151142 14.37205063 +Ru 6.80603879 2.37972538 14.42484982 +Ru 2.73381308 4.73311932 14.38849324 +Ru 5.45742171 4.70910682 14.42188162 +Ru 8.22642793 4.75328295 14.42225638 +O 6.29129153 3.65104429 16.19420815 +N 7.53536904 4.38131574 16.44734069 +H 7.27474928 5.20457329 16.99429747 +H 8.11278503 3.76870659 17.02685944 +""", +) + + +entry( + index = 92, + label = "NN[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.475824,0.0358263,-5.26117e-05,4.20588e-08,-1.34994e-11,-947.954,0.980845], Tmin=(298.15,'K'), Tmax=(745.269,'K')), NASAPolynomial(coeffs=[3.54494,0.0142455,-9.17517e-06,3.20251e-09,-4.64781e-13,-1547.25,-17.2348], Tmin=(745.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-7.43863,'kJ/mol'), Cp0=(0.16685,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 0.22551898063858997 [kcal/mol] +Sf298: 13.820200244247637 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00545297 1.57225274 12.30466565 +Ru 2.7379257 1.5684641 12.30261246 +Ru 5.45460176 1.57544934 12.30391432 +Ru 1.36764013 3.93570102 12.31105485 +Ru 4.10402312 3.93600906 12.29717728 +Ru 6.8232325 3.94572803 12.30399587 +Ru 2.73473987 6.30423824 12.31098274 +Ru 5.47025726 6.30220676 12.3025477 +Ru 8.18713172 6.30576594 12.29733862 +Ru 0.00184469 0.01105761 14.37901986 +Ru 2.73931084 -0.00456668 14.39341463 +Ru 5.45916256 -1.5e-05 14.39016291 +Ru 1.35649529 2.35498724 14.37922275 +Ru 4.12269883 2.38717727 14.46506758 +Ru 6.88310259 2.33037684 14.36459435 +Ru 2.68561212 4.75347892 14.38298904 +Ru 5.4561777 4.69717089 14.46479414 +Ru 8.19068201 4.72878087 14.39007152 +N 3.70160994 4.16744909 16.99849443 +N 4.7065925 3.59149741 16.12864887 +H 2.80329986 3.70086455 16.88850684 +H 3.62652459 5.17457364 16.86813704 +H 5.41042262 3.18414933 16.73993342 +""", +) + + +entry( + index = 93, + label = "CCC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.99377,0.0965346,-9.71253e-05,5.60862e-08,-1.37381e-11,-52231.1,53.0387], Tmin=(298.15,'K'), Tmax=(923.812,'K')), NASAPolynomial(coeffs=[2.99553,0.0576119,-3.39261e-05,1.04786e-08,-1.39588e-12,-53892,10.3829], Tmin=(923.812,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-437.065,'kJ/mol'), Cp0=(0.000344715,'J/(mol*K)'), CpInf=(0.00422186,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -100.32120490057207 [kcal/mol] +Sf298: 87.06758790217594 [cal/(mol-K)] +O 15.1365068 9.90475958 9.90475958 +O 13.56575934 12.48463119 12.48463119 +C 13.8327217 11.61928627 11.61928627 +C 11.51077285 12.05994392 12.05994392 +C 15.21091132 11.09684873 11.09684873 +C 10.97750073 10.71148405 10.71148405 +C 13.02112401 12.10372418 12.10372418 +H 11.0905493 12.88293457 12.88293457 +H 11.22362825 12.18436393 12.18436393 +H 13.94885023 12.48129027 12.48129027 +H 13.27051805 10.86708821 10.86708821 +H 15.77141018 10.81540541 10.81540541 +H 15.76221987 11.8858001 11.8858001 +H 11.19717205 10.61106409 10.61106409 +H 11.43196404 9.86468678 9.86468678 +H 9.89580486 10.64866738 10.64866738 +H 14.83554558 10.16683023 10.16683023 +""", +) + + +entry( + index = 94, + label = "C=C(C)C(=C)O", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,D} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.16462,0.0866881,-9.67752e-05,6.02027e-08,-1.54655e-11,-16694,46.4307], Tmin=(298.15,'K'), Tmax=(902.061,'K')), NASAPolynomial(coeffs=[4.25839,0.0449073,-2.73057e-05,8.86582e-09,-1.23911e-12,-18394.1,1.94053], Tmin=(902.061,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-141.084,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344662,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -30.05876122434786 [kcal/mol] +Sf298: 77.58839699494212 [cal/(mol-K)] +O 10.6435888 13.08584597 13.08584597 +C 13.88649692 11.24985133 11.24985133 +C 12.90336181 12.35650259 12.35650259 +C 11.47013177 12.01367679 12.01367679 +C 13.31902574 13.60250678 13.60250678 +C 10.97970919 10.78827233 10.78827233 +H 13.73113635 10.83892566 10.83892566 +H 14.90809172 11.62348108 11.62348108 +H 13.78479294 10.42432411 10.42432411 +H 12.62365978 14.40202797 14.40202797 +H 14.37539776 13.8386875 13.8386875 +H 9.91208724 10.60280506 10.60280506 +H 11.6240756 9.95492424 9.95492424 +H 9.72572606 12.78676416 12.78676416 +""", +) + + +entry( + index = 95, + label = "NCC(=O)O", + molecule = """ +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.43518,0.0655076,-8.08143e-05,5.48665e-08,-1.51718e-11,-50965.2,40.192], Tmin=(298.15,'K'), Tmax=(854.294,'K')), NASAPolynomial(coeffs=[4.20056,0.0297526,-1.80294e-05,5.86714e-09,-8.31568e-13,-52269.7,4.55706], Tmin=(854.294,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-425.031,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00241281,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.74836817596915 [kcal/mol] +Sf298: 73.54353347797041 [cal/(mol-K)] +O 14.11984686 10.51744982 10.51744982 +O 13.45433745 12.53477579 12.53477579 +N 10.77097319 11.7875566 11.7875566 +C 11.78492254 10.97494434 10.97494434 +C 13.17749194 11.45191366 11.45191366 +H 11.68972893 9.92735088 9.92735088 +H 11.74460488 10.98778261 10.98778261 +H 9.87800021 11.69309117 11.69309117 +H 11.03866895 12.76655646 12.76655646 +H 14.98573485 10.90925611 10.90925611 +""", +) + + +entry( + index = 96, + label = "NN=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.185733,0.0288544,-4.34377e-05,3.5264e-08,-1.149e-11,-6537.94,-1.22994], Tmin=(298.15,'K'), Tmax=(733.1,'K')), NASAPolynomial(coeffs=[3.38743,0.0113853,-7.69483e-06,2.76067e-09,-4.06027e-13,-7007.39,-15.6823], Tmin=(733.1,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-53.5928,'kJ/mol'), Cp0=(0.146558,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.97027889727407 [kcal/mol] +Sf298: 13.486170139601642 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00660329 1.57910577 12.31077873 +Ru 2.73034734 1.57630672 12.29607798 +Ru 5.46522011 1.57810023 12.31211779 +Ru 1.35418306 3.94101918 12.31602059 +Ru 4.1003616 3.94338663 12.31342076 +Ru 6.82199849 3.93851016 12.28322383 +Ru 2.72938066 6.30383353 12.29132835 +Ru 5.46036 6.29588225 12.31185822 +Ru 8.1848448 6.29392943 12.31576547 +Ru -0.00016211 0.00017706 14.39193797 +Ru 2.72850033 0.04936107 14.38430325 +Ru 5.46126745 -0.00098431 14.3909343 +Ru 1.40669593 2.33775578 14.38368587 +Ru 4.0515729 2.33821584 14.38299393 +Ru 6.82195285 2.30965403 14.46992111 +Ru 2.72992647 4.73027491 14.39061364 +Ru 5.40975589 4.75346546 14.4746731 +Ru 8.24257658 4.75658949 14.47685645 +N 6.80797462 3.94398752 17.06942334 +N 6.81782186 3.93188279 15.67314454 +H 7.54811181 3.34915248 17.4384481 +H 6.89896667 4.89630585 17.41958537 +""", +) + + +entry( + index = 97, + label = "C=CC", + molecule = """ +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.54808,0.044338,-4.35103e-05,2.616e-08,-6.84325e-12,1287.78,34.8356], Tmin=(298.15,'K'), Tmax=(870.44,'K')), NASAPolynomial(coeffs=[1.08338,0.0276483,-1.47464e-05,4.12746e-09,-5.14598e-13,655.657,17.8201], Tmin=(870.44,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(9.61615,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215453,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 4.295738449866513 [kcal/mol] +Sf298: 63.2268471350571 [cal/(mol-K)] +C 10.65023099 11.00651888 11.00651888 +C 12.00545751 11.10999137 11.10999137 +C 12.85440826 12.12414278 12.12414278 +H 9.86613676 10.8870871 10.8870871 +H 10.41935937 11.89055507 11.89055507 +H 10.58986427 10.12941269 10.12941269 +H 12.30192825 10.27365587 10.27365587 +H 13.82689602 12.13810217 12.13810217 +H 12.60211039 12.97683165 12.97683165 +""", +) + + +entry( + index = 98, + label = "CC(=O)CCO", + molecule = """ +1 O u0 p2 c0 {4,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.35991,0.0841223,-9.69418e-05,6.45611e-08,-1.79477e-11,-49874.9,47.157], Tmin=(298.15,'K'), Tmax=(841.783,'K')), NASAPolynomial(coeffs=[4.14872,0.0436873,-2.48832e-05,7.48791e-09,-9.96176e-13,-51307.2,7.57391], Tmin=(841.783,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-416.299,'kJ/mol'), Cp0=(0.000350617,'J/(mol*K)'), CpInf=(0.00344742,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -95.73409443731995 [kcal/mol] +Sf298: 86.6745878606324 [cal/(mol-K)] +O 9.91338229 12.00335653 12.00335653 +O 13.40792303 9.92373067 9.92373067 +C 12.35515763 11.76038932 11.76038932 +C 10.99346655 11.21939341 11.21939341 +C 14.91899115 11.45491933 11.45491933 +C 13.5472148 10.94028017 10.94028017 +H 12.39969205 11.82228553 11.82228553 +H 12.4893901 12.79232032 12.79232032 +H 10.93438014 11.16067783 11.16067783 +H 10.84620801 10.21273964 10.21273964 +H 15.08004834 12.4599116 12.4599116 +H 14.99025299 11.53496952 11.53496952 +H 15.69333495 10.78634896 10.78634896 +H 9.9184196 12.86693025 12.86693025 +""", +) + + +entry( + index = 99, + label = "ON[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.950205,0.0384831,-6.29494e-05,5.13632e-08,-1.63115e-11,-20780.9,1.60965], Tmin=(298.15,'K'), Tmax=(765.592,'K')), NASAPolynomial(coeffs=[4.50866,0.00996238,-7.07016e-06,2.70485e-09,-4.22537e-13,-21616.7,-23.2682], Tmin=(765.592,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-172.595,'kJ/mol'), Cp0=(1.39465e-06,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -39.380462446330334 [kcal/mol] +Sf298: 10.512444515493234 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00708409 1.56990288 12.30178286 +Ru 2.72521012 1.57445392 12.30616425 +Ru 5.46268253 1.57529971 12.3042088 +Ru 1.36358313 3.94054746 12.31389629 +Ru 4.09591888 3.94462192 12.30540509 +Ru 6.82056981 3.93854684 12.29150726 +Ru 2.73240547 6.30661507 12.29453289 +Ru 5.45059731 6.30310708 12.30163999 +Ru 8.18829415 6.30515306 12.312235 +Ru -0.00617007 -0.00128606 14.39192734 +Ru 2.7268448 0.02314941 14.37743839 +Ru 5.46629499 0.00716818 14.38701403 +Ru 1.38235555 2.35399154 14.37754025 +Ru 4.04529111 2.33768799 14.37401357 +Ru 6.80006972 2.3661046 14.460938 +Ru 2.73788475 4.73008752 14.38876306 +Ru 5.45878392 4.70639716 14.45696627 +Ru 8.23286204 4.75725136 14.40087209 +O 7.53634045 4.38408079 16.60391757 +N 6.29071604 3.62850372 16.04704073 +H 5.77596692 3.3924987 16.89635847 +H 8.1204199 3.66276393 16.91300707 +""", +) + + +entry( + index = 100, + label = "N=[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.32585,0.0224591,-3.39978e-05,2.4588e-08,-6.81085e-12,-14393.4,3.73583], Tmin=(298.15,'K'), Tmax=(883.907,'K')), NASAPolynomial(coeffs=[2.69371,0.0042725,-3.1407e-06,1.31911e-09,-2.30818e-13,-15104.1,-15.161], Tmin=(883.907,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-120.234,'kJ/mol'), Cp0=(3.03538e-21,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -27.912039172967564 [kcal/mol] +Sf298: 3.1180501919012618 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00938201 1.58045313 12.3145319 +Ru 2.72855773 1.57533212 12.29613937 +Ru 5.46743792 1.58055121 12.31486567 +Ru 1.35517667 3.94447567 12.31488191 +Ru 4.10251959 3.94466277 12.31488697 +Ru 6.82383888 3.93974501 12.27504521 +Ru 2.72933877 6.30410776 12.29380476 +Ru 5.45886755 6.2941321 12.31454626 +Ru 8.18845094 6.29386346 12.31486405 +Ru -0.00017328 -0.00010317 14.3938297 +Ru 2.728242 0.04801102 14.38096248 +Ru 5.45748245 -0.00048678 14.39337186 +Ru 1.40570544 2.33871221 14.38095349 +Ru 4.05014123 2.33834435 14.38109004 +Ru 6.82293992 2.28871031 14.47138539 +Ru 2.72832409 4.72657494 14.39336934 +Ru 5.39355411 4.76449814 14.4713884 +Ru 8.25140609 4.76396976 14.47169402 +N 6.82117742 3.93820452 15.63239392 +H 6.81867681 3.93676595 16.65308577 +""", +) + + +entry( + index = 101, + label = "O=CC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {1,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.530526,0.0339342,-3.97112e-05,2.50979e-08,-6.58073e-12,-32746.6,2.17713], Tmin=(298.15,'K'), Tmax=(854.962,'K')), NASAPolynomial(coeffs=[2.58761,0.0193456,-1.4116e-05,5.13958e-09,-7.44675e-13,-33279.8,-12.3775], Tmin=(854.962,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-272.161,'kJ/mol'), Cp0=(1.82431,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -62.99816328734091 [kcal/mol] +Sf298: 15.325776681237164 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00484411 1.57433938 12.31942877 +Ru 2.72933326 1.57368638 12.288354 +Ru 5.45434299 1.57476681 12.31305401 +Ru 1.37177112 3.93634049 12.30677889 +Ru 4.10091889 3.93747691 12.31101619 +Ru 6.82455085 3.94780839 12.31287761 +Ru 2.73776782 6.30327409 12.30570424 +Ru 5.46269784 6.30803521 12.28856226 +Ru 8.19150749 6.30516243 12.29483138 +Ru 0.01571346 0.00954959 14.37759716 +Ru 2.74002721 -0.00195816 14.38450064 +Ru 5.45449195 -0.0019238 14.37997227 +Ru 1.36824105 2.34981634 14.37848473 +Ru 4.14009953 2.35884524 14.44921012 +Ru 6.86343737 2.34441554 14.3755358 +Ru 2.72138957 4.73787202 14.43485113 +Ru 5.49150469 4.69732517 14.44305823 +Ru 8.19238745 4.73811508 14.37974549 +O 2.92310042 4.65449517 16.54352594 +C 3.98024022 4.05846554 16.953859 +C 4.9619745 3.44496149 16.13261386 +H 4.1062205 4.04424419 18.04592075 +H 5.76015919 2.99413147 16.73084097 +""", +) + + +entry( + index = 102, + label = "CC(C)C(=O)O", + molecule = """ +1 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.67167,0.0815774,-8.79966e-05,5.46938e-08,-1.43018e-11,-60372.1,45.8874], Tmin=(298.15,'K'), Tmax=(881.043,'K')), NASAPolynomial(coeffs=[3.28628,0.0454454,-2.6477e-05,8.14024e-09,-1.09117e-12,-61774.2,8.50334], Tmin=(881.043,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-503.942,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344666,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -116.88179430300784 [kcal/mol] +Sf298: 79.74582769916347 [cal/(mol-K)] +O 13.68453636 13.4854058 13.4854058 +O 13.43004374 11.6892831 11.6892831 +C 11.94588314 11.94483931 11.94483931 +C 10.73265175 12.85137644 12.85137644 +C 11.59047172 10.45843593 10.45843593 +C 13.08233501 12.30944491 12.30944491 +H 12.28870427 12.17287759 12.17287759 +H 10.97899624 13.90516172 13.90516172 +H 10.38906762 12.69952717 12.69952717 +H 9.91054873 12.60202236 12.60202236 +H 12.45192719 9.82828983 9.82828983 +H 10.79574608 10.22320604 10.22320604 +H 11.24599638 10.20458989 10.20458989 +H 14.36751046 13.67084842 13.67084842 +""", +) + + +entry( + index = 103, + label = "C=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.07791,0.0399008,-5.52174e-05,4.064e-08,-1.20989e-11,781.976,2.87213], Tmin=(298.15,'K'), Tmax=(789.066,'K')), NASAPolynomial(coeffs=[3.35201,0.0174443,-1.25281e-05,4.57267e-09,-6.71711e-13,82.8737,-17.4502], Tmin=(789.066,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(6.53353,'kJ/mol'), Cp0=(0.499537,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 3.616293803825171 [kcal/mol] +Sf298: 12.925781181053491 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.0011318 1.57751762 12.30405102 +Ru 2.72974327 1.58366648 12.30784625 +Ru 5.4635599 1.57810195 12.30751209 +Ru 1.35880478 3.9403321 12.31073881 +Ru 4.10133556 3.94065117 12.31092461 +Ru 6.82533693 3.95100321 12.27945627 +Ru 2.73015252 6.3038632 12.29430985 +Ru 5.46513405 6.29884202 12.31592599 +Ru 8.18578665 6.29861074 12.31500883 +Ru 0.00791019 -0.01584531 14.39150322 +Ru 2.72952795 0.04995337 14.38365793 +Ru 5.44944068 -0.02032349 14.39144622 +Ru 1.39108048 2.34117838 14.38428153 +Ru 4.06607976 2.33930664 14.38583243 +Ru 6.82082982 2.31671463 14.43267171 +Ru 2.72873395 4.72973154 14.39264546 +Ru 5.39725198 4.77085729 14.47568911 +Ru 8.24821376 4.76423794 14.48090321 +C 6.67746671 2.38048539 17.71909623 +C 6.74986801 2.89910246 16.49066801 +C 6.82570679 4.02316443 15.69494746 +H 6.66774038 3.02645962 18.59305542 +H 6.63338154 1.31066901 17.88337144 +""", +) + + +entry( + index = 104, + label = "CC=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.71422,0.0389604,-3.08105e-05,1.31391e-08,-2.38991e-12,-10372.4,5.79523], Tmin=(298.15,'K'), Tmax=(1085.07,'K')), NASAPolynomial(coeffs=[0.470004,0.0309086,-1.96797e-05,6.3004e-09,-8.14286e-13,-10846.4,-4.92075], Tmin=(1085.07,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-86.8493,'kJ/mol'), Cp0=(0.000184853,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -18.680430188571844 [kcal/mol] +Sf298: 12.683349067772893 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00556674 1.56978415 12.30507689 +Ru 2.72896993 1.57245419 12.30458884 +Ru 5.45726751 1.56778566 12.30632906 +Ru 1.35941752 3.93814561 12.30882723 +Ru 4.10072973 3.93325384 12.3066898 +Ru 6.81603683 3.94876198 12.27240085 +Ru 2.73436237 6.29453678 12.29204974 +Ru 5.46660121 6.28805265 12.30546765 +Ru 8.19738649 6.28805997 12.32229954 +Ru 0.01471318 -0.02334195 14.38180441 +Ru 2.74320634 0.02908145 14.38102096 +Ru 5.48530643 0.00536225 14.38465248 +Ru 1.39901959 2.3402097 14.37560781 +Ru 4.06201051 2.3289315 14.37334617 +Ru 6.83809314 2.32813375 14.40180801 +Ru 2.75503645 4.71879003 14.39428576 +Ru 5.41128845 4.75027073 14.48055903 +Ru 8.23989087 4.73894939 14.49694155 +C 7.37812528 5.8152273 17.55553919 +C 7.66478318 4.5687037 16.74161343 +C 6.73870046 3.95859108 15.81928593 +H 6.53709429 5.64405755 18.23685191 +H 8.24758422 6.07141708 18.16513799 +H 7.12253335 6.68919078 16.95344216 +H 8.30802257 3.85188373 17.28679096 +H 6.57476857 2.8204855 16.13541572 +""", +) + + +entry( + index = 105, + label = "O=CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.56588,0.0203209,-1.95363e-05,9.85983e-09,-2.07025e-12,-66312.2,-7.53], Tmin=(298.15,'K'), Tmax=(1005.51,'K')), NASAPolynomial(coeffs=[3.1878,0.0138687,-9.91102e-06,3.47808e-09,-4.8355e-13,-66638.4,-15.3637], Tmin=(1005.51,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-550.172,'kJ/mol'), Cp0=(0.000213781,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -129.3614544391864 [kcal/mol] +Sf298: 13.238840110871394 [cal/(mol-K)] +40 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00093513 1.57672582 12.31827409 +Ru 2.7322343 1.57506356 12.30694961 +Ru 5.45900104 1.57499973 12.30708844 +Ru 1.3624013 3.94528136 12.31052892 +Ru 4.09600189 3.94309741 12.31541826 +Ru 6.82908309 3.94535517 12.31076481 +Ru 2.72995829 6.30078159 12.30510367 +Ru 5.46162828 6.30057981 12.30542351 +Ru 8.19049731 6.29999801 12.29546428 +Ru 0.00153052 0.04822774 14.37184828 +Ru 2.73614222 0.01494573 14.38336344 +Ru 5.45641333 0.01507667 14.38324326 +Ru 1.35626226 2.35037077 14.37532705 +Ru 4.09634731 2.31583669 14.37000123 +Ru 6.83592405 2.35004166 14.37529812 +Ru 2.72872652 4.72844086 14.42864393 +Ru 5.46451091 4.72817846 14.42970101 +Ru 8.19117248 4.7337914 14.38118204 +O 5.23565969 4.7237494 16.57167594 +O 2.95803825 4.72481048 16.5676984 +C 4.09580056 4.73267423 17.13037783 +H 4.09297989 4.74732917 18.2283439 +""", +) + + +entry( + index = 106, + label = "CN[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.843859,0.0268621,-2.29893e-05,1.20744e-08,-2.92655e-12,-12768.6,2.50892], Tmin=(298.15,'K'), Tmax=(825.133,'K')), NASAPolynomial(coeffs=[0.25108,0.021554,-1.33397e-05,4.27786e-09,-5.64298e-13,-12949.3,-2.56305], Tmin=(825.133,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.266,'kJ/mol'), Cp0=(5.68204e-06,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.86172691492573 [kcal/mol] +Sf298: 9.511256235691821 [cal/(mol-K)] +42 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00957378 1.56928011 12.30739547 +Ru 2.74058272 1.56471331 12.30263703 +Ru 5.45525026 1.57440195 12.30306857 +Ru 1.36881779 3.9324837 12.30730024 +Ru 4.10516633 3.93410129 12.30157597 +Ru 6.82372402 3.94377864 12.30228393 +Ru 2.73778456 6.30427981 12.30714524 +Ru 5.47441314 6.30073136 12.3020102 +Ru 8.18835733 6.30485247 12.29925134 +Ru 0.00695176 -0.00290492 14.37998569 +Ru 2.74663605 -0.00958833 14.39373 +Ru 5.46656278 -0.00806745 14.39023385 +Ru 1.37036834 2.35781369 14.38048173 +Ru 4.12374276 2.39538354 14.47431522 +Ru 6.89093391 2.32467138 14.35841616 +Ru 2.68138246 4.75504327 14.36853759 +Ru 5.45151843 4.6879216 14.46976092 +Ru 8.19982177 4.72539847 14.38957095 +N 4.83361246 3.52363506 16.15988196 +C 3.96523915 4.04207199 17.24033198 +H 3.08921512 4.55042275 16.82305982 +H 3.6071753 3.22003841 17.86998461 +H 4.51009425 4.76391088 17.85839296 +H 5.6239629 3.06174573 16.60846232 +""", +) + + +entry( + index = 107, + label = "O=C[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.634215,0.0199017,-2.56301e-05,1.77958e-08,-5.09392e-12,-29055.9,-3.18891], Tmin=(298.15,'K'), Tmax=(797.865,'K')), NASAPolynomial(coeffs=[2.52435,0.0104259,-7.81563e-06,2.9108e-09,-4.29985e-13,-29357.5,-11.8809], Tmin=(797.865,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-240.792,'kJ/mol'), Cp0=(0.135089,'J/(mol*K)'), CpInf=(74.8302,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -55.99282253427687 [kcal/mol] +Sf298: 10.659145436859951 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.0012331 1.57629536 12.31051516 +Ru 2.73073269 1.57644299 12.32033938 +Ru 5.46340131 1.58303338 12.31219571 +Ru 1.3706998 3.94530263 12.31616064 +Ru 4.08623341 3.94028675 12.27892592 +Ru 6.81772496 3.94746731 12.30544404 +Ru 2.73979704 6.29395233 12.29851981 +Ru 5.45923056 6.29937115 12.2914939 +Ru 8.18980243 6.29763835 12.30389975 +Ru 0.00195884 -0.00086499 14.39305016 +Ru 2.73347113 0.03574106 14.37989531 +Ru 5.47742148 0.00400592 14.3811092 +Ru 1.37873111 2.3485849 14.38050784 +Ru 4.09707896 2.35196434 14.37920159 +Ru 6.82435493 2.32415251 14.3810557 +Ru 2.7627698 4.73739866 14.39137353 +Ru 5.474507 4.72464843 14.5283563 +Ru 8.21189344 4.73398241 14.43018517 +O 7.55949689 4.60251971 16.50998474 +C 6.30200297 4.59572086 16.33320969 +H 5.69256229 4.51313406 17.25218882 +""", +) + + +entry( + index = 108, + label = "CC=O", + molecule = """ +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55742,0.0380175,-4.65562e-05,3.48342e-08,-1.09452e-11,-22956.6,30.8345], Tmin=(298.15,'K'), Tmax=(760.269,'K')), NASAPolynomial(coeffs=[2.01113,0.0192415,-9.50995e-06,2.34766e-09,-2.62175e-13,-23499.2,14.5965], Tmin=(760.269,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-191.247,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00163701,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -43.877109213287014 [kcal/mol] +Sf298: 62.615748486719724 [cal/(mol-K)] +O 12.70851771 11.91310467 11.91310467 +C 10.4932935 10.97323783 10.97323783 +C 11.97787538 10.97228935 10.97228935 +H 10.04228241 10.00062909 10.00062909 +H 10.01390152 11.72572492 11.72572492 +H 10.31609271 11.26448088 11.26448088 +H 12.38986192 10.04834349 10.04834349 +""", +) + + +entry( + index = 109, + label = "CO[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.882029,0.0163188,-8.58773e-06,1.51253e-09,1.56921e-13,-35047.8,-4.61966], Tmin=(298.15,'K'), Tmax=(1007.68,'K')), NASAPolynomial(coeffs=[0.992606,0.0165315,-9.87445e-06,3.00559e-09,-3.7272e-13,-35103.2,-5.31815], Tmin=(1007.68,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-290.596,'kJ/mol'), Cp0=(1.72053e-05,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -67.82950677014297 [kcal/mol] +Sf298: 9.7386814769522 [cal/(mol-K)] +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00699108 1.57197117 12.314653 +Ru 2.73427113 1.57188904 12.31511516 +Ru 5.458882 1.57558034 12.29639655 +Ru 1.36370572 3.94014962 12.29978801 +Ru 4.09936072 3.93693043 12.31439707 +Ru 6.81758048 3.93694846 12.31456616 +Ru 2.72921686 6.31200798 12.31476226 +Ru 5.45796312 6.30460502 12.27421581 +Ru 8.18773587 6.31201408 12.31541089 +Ru -0.01544192 0.00687734 14.41972744 +Ru 2.73954775 0.00656588 14.42077051 +Ru 5.45844615 0.00289249 14.39394249 +Ru 1.3633721 2.40545943 14.37900643 +Ru 4.09559134 2.36291775 14.39349894 +Ru 6.82077902 2.36283543 14.3938941 +Ru 2.69164048 4.70711 14.37787348 +Ru 5.45705752 4.71217767 14.41796595 +Ru 8.22371584 4.70766416 14.37823233 +O 5.44984121 6.2934105 15.92986559 +C 5.4376545 6.26777758 17.37406794 +H 6.33302009 5.74897195 17.72507066 +H 5.42996149 7.29567759 17.74501477 +H 4.54099831 5.7410409 17.71094412 +""", +) + + +entry( + index = 110, + label = "CC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.133431,0.0281368,-2.48435e-05,1.22062e-08,-2.58325e-12,-37287.4,6.63588], Tmin=(298.15,'K'), Tmax=(968.445,'K')), NASAPolynomial(coeffs=[1.85867,0.0210109,-1.38064e-05,4.60838e-09,-6.21896e-13,-37621.5,-1.63209], Tmin=(968.445,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-310.18,'kJ/mol'), Cp0=(8.3146,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -71.9260965006443 [kcal/mol] +Sf298: 29.37147490270728 [cal/(mol-K)] +42 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00125008 1.5669482 12.31485144 +Ru 2.72977246 1.57452282 12.3194434 +Ru 5.46702646 1.57720035 12.30366482 +Ru 1.36487977 3.93820087 12.31107908 +Ru 4.09857742 3.94178321 12.29079336 +Ru 6.81410845 3.94204074 12.30656206 +Ru 2.74352806 6.30059333 12.29855191 +Ru 5.45587504 6.31136019 12.27964834 +Ru 8.18681391 6.29863123 12.31206922 +Ru 0.00715982 -0.03091143 14.39028035 +Ru 2.74031474 0.00208423 14.37977585 +Ru 5.46537403 -0.01863789 14.383558 +Ru 1.38228667 2.35878603 14.38122096 +Ru 4.06216303 2.339954 14.38001546 +Ru 6.8298543 2.34824538 14.42874875 +Ru 2.72883462 4.72555491 14.39356918 +Ru 5.47176309 4.71455394 14.51689653 +Ru 8.22483534 4.74789453 14.3804176 +O 6.55698594 2.95974293 16.49344075 +C 5.46975796 4.72045004 17.65130197 +C 5.89433421 4.0404898 16.36708639 +H 4.91561399 5.63683729 17.46377851 +H 4.84767001 4.02115151 18.22027027 +H 6.36096732 4.93959003 18.24929824 + + The two lowest frequencies, 0.0 and 33.8 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 111, + label = "O=CO", + molecule = """ +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.35638,0.0334698,-4.67516e-05,3.53543e-08,-1.07215e-11,-50217.4,29.4769], Tmin=(298.15,'K'), Tmax=(794.807,'K')), NASAPolynomial(coeffs=[2.79521,0.0125765,-7.3211e-06,2.28132e-09,-3.18786e-13,-50877.3,10.4013], Tmin=(794.807,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-417.828,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112032,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.33328599454507 [kcal/mol] +Sf298: 59.49368543850945 [cal/(mol-K)] +O 11.97509287 10.1351544 10.1351544 +O 10.60767449 11.93496248 11.93496248 +C 10.79173244 10.74203103 10.74203103 +H 10.03416122 9.97564198 9.97564198 +H 12.62926981 10.83616044 10.83616044 +""", +) + + +entry( + index = 112, + label = "O=C=C=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {1,D} {3,D} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.607838,0.0202421,-2.81579e-05,2.03885e-08,-5.98066e-12,-30254.7,3.70981], Tmin=(298.15,'K'), Tmax=(792.987,'K')), NASAPolynomial(coeffs=[2.81441,0.00911168,-7.10394e-06,2.6884e-09,-4.00502e-13,-30604.7,-6.42383], Tmin=(792.987,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-251.393,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -58.39559030740952 [kcal/mol] +Sf298: 24.090199380678992 [cal/(mol-K)] +39 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00361476 1.57848172 12.3111865 +Ru 2.72959994 1.57592131 12.29938492 +Ru 5.46391523 1.57878343 12.31134093 +Ru 1.36081716 3.94225904 12.31156799 +Ru 4.09923739 3.9425693 12.31138161 +Ru 6.82497015 3.9404307 12.28139044 +Ru 2.73042426 6.30467315 12.29600651 +Ru 5.46002441 6.30006312 12.31122762 +Ru 8.18931182 6.29985318 12.31155088 +Ru -8.229e-05 -4.601e-05 14.39152534 +Ru 2.72987416 0.0386345 14.3823484 +Ru 5.46075975 0.00011834 14.39126791 +Ru 1.39837321 2.34483325 14.38238231 +Ru 4.06114766 2.34470052 14.38235638 +Ru 6.82522498 2.30596597 14.45014482 +Ru 2.73048483 4.72909779 14.39121274 +Ru 5.40953771 4.7578645 14.45000085 +Ru 8.24152905 4.75822252 14.45135039 +O 6.80233526 3.92736106 18.23500307 +C 6.81342709 3.93377047 17.06496268 +C 6.82540005 3.94059017 15.7360566 + + The two lowest frequencies, 0.0 and 87.0 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 113, + label = "C=C=CC(=C)C", + molecule = """ +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.73122,0.0846478,-9.50935e-05,6.08746e-08,-1.62289e-11,18347.7,45.6566], Tmin=(298.15,'K'), Tmax=(871.786,'K')), NASAPolynomial(coeffs=[4.00435,0.044569,-2.61377e-05,8.14635e-09,-1.10906e-12,16824.5,4.71066], Tmin=(871.786,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(150.612,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00344693,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 39.684324773804484 [kcal/mol] +Sf298: 79.90585154512927 [cal/(mol-K)] +C 11.64818054 10.99619067 10.99619067 +C 11.91664354 11.98622718 11.98622718 +C 13.31636078 12.29150327 12.29150327 +C 10.92525874 12.58385468 12.58385468 +C 15.42519641 11.35998476 11.35998476 +C 14.37060669 11.81373253 11.81373253 +H 10.5788801 10.87046046 10.87046046 +H 12.11143146 11.32188754 11.32188754 +H 12.08244825 10.02211966 10.02211966 +H 13.48600188 12.97479616 12.97479616 +H 11.13611865 13.29255185 13.29255185 +H 9.88327571 12.38603837 12.38603837 +H 15.91680374 10.44165591 10.44165591 +H 15.85319465 11.88592405 11.88592405 +""", +) + + +entry( + index = 114, + label = "CCC(=O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.73126,0.0411796,-3.1963e-05,1.33002e-08,-2.33391e-12,-40777.8,10.3833], Tmin=(298.15,'K'), Tmax=(1155.27,'K')), NASAPolynomial(coeffs=[2.07406,0.0314648,-1.93471e-05,6.01872e-09,-7.57941e-13,-41425.9,-3.55517], Tmin=(1155.27,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-339.714,'kJ/mol'), Cp0=(8.31475,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -78.34383355394888 [kcal/mol] +Sf298: 34.14476311569065 [cal/(mol-K)] +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00150559 1.56765331 12.31393846 +Ru 2.72692729 1.57493879 12.31930073 +Ru 5.46476091 1.57741969 12.3019213 +Ru 1.36316183 3.93926689 12.31088153 +Ru 4.09842729 3.94277034 12.29340292 +Ru 6.81349871 3.94376189 12.3072135 +Ru 2.74246598 6.3017314 12.29806306 +Ru 5.45457663 6.31079752 12.27975432 +Ru 8.18474361 6.29992289 12.31240035 +Ru 0.00652261 -0.03438216 14.39051407 +Ru 2.73604683 -0.00105003 14.38203262 +Ru 5.46104261 -0.019423 14.38259938 +Ru 1.37764782 2.36138032 14.3822415 +Ru 4.05677273 2.33717661 14.378917 +Ru 6.82959825 2.34594137 14.42318818 +Ru 2.72310948 4.72757186 14.39388089 +Ru 5.46965826 4.70328422 14.52022883 +Ru 8.22153079 4.74889608 14.38259928 +O 6.4958113 2.89368933 16.4981376 +C 5.22919562 4.57576036 17.63945462 +C 5.99163469 4.24985853 18.92859247 +C 5.8048263 3.95181895 16.37335178 +H 4.19631715 4.20391601 17.69841852 +H 5.14503343 5.65378057 17.48196816 +H 7.0197331 4.61620384 18.87828599 +H 5.50131747 4.73205245 19.77674674 +H 6.02519557 3.17579854 19.11177972 + + The two lowest frequencies, 0.0 and 40.6 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 115, + label = "OO", + molecule = """ +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.562109,0.0317353,-5.82762e-05,5.28548e-08,-1.82645e-11,-19231.9,23.927], Tmin=(298.15,'K'), Tmax=(723.881,'K')), NASAPolynomial(coeffs=[4.45746,0.00399723,-7.96039e-07,-8.43921e-11,1.9327e-14,-19958.6,1.33265], Tmin=(723.881,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-159.563,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.000861712,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -36.58197917304358 [kcal/mol] +Sf298: 55.69020885147404 [cal/(mol-K)] +O 10.39489592 10.69203556 10.69203556 +O 11.69307029 10.70783628 10.70783628 +H 9.87067804 10.17398433 10.17398433 +H 12.23042841 10.1994909 10.1994909 +""", +) + + +entry( + index = 116, + label = "CC", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.67507,0.0328204,-2.97384e-05,1.9198e-08,-5.77153e-12,-8519.45,30.1372], Tmin=(298.15,'K'), Tmax=(764.315,'K')), NASAPolynomial(coeffs=[0.230211,0.0228496,-1.01709e-05,2.13109e-09,-1.89304e-13,-8810.7,21.4573], Tmin=(764.315,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-71.4635,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189597,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -15.477387290657907 [kcal/mol] +Sf298: 58.05062282935613 [cal/(mol-K)] +C 10.43498497 10.7530009 10.7530009 +C 11.96490477 10.71818068 10.71818068 +H 10.03491554 9.89835544 9.89835544 +H 10.07346773 11.66132438 11.66132438 +H 10.00793186 10.72930173 10.72930173 +H 12.32654427 9.81455191 9.81455191 +H 12.36372383 11.57755485 11.57755485 +H 12.39249371 10.73989241 10.73989241 +""", +) + + +entry( + index = 117, + label = "O=C(O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.28081,0.0467107,-6.52747e-05,4.67826e-08,-1.32566e-11,-78298.6,34.0164], Tmin=(298.15,'K'), Tmax=(845.841,'K')), NASAPolynomial(coeffs=[4.19038,0.0161083,-1.1005e-05,4.00893e-09,-6.14224e-13,-79393.4,3.88008], Tmin=(845.841,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-651.76,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137873,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -153.79798711283152 [kcal/mol] +Sf298: 64.44594581024545 [cal/(mol-K)] +O 13.15056909 10.00102915 10.00102915 +O 10.97971529 10.04285013 10.04285013 +O 11.95207108 11.6901337 11.6901337 +C 12.0207068 10.68268898 10.68268898 +H 13.87685519 10.4783679 10.4783679 +H 10.18560042 10.54857566 10.54857566 +""", +) + + +entry( + index = 118, + label = "1Nu0p1c0{2,S}{3,S}{4,S}{8,vdW}2Cu0p0c0{1,S}{5,S}{6,S}{7,S}3Hu0p0c0{1,S}4Hu0p0c0{1,S}5Hu0p0c0{2,S}6Hu0p0c0{2,S}7Hu0p0c0{2,S}8Xu0p0c0{1,vdW}", + molecule = +""" +1 X u0 p0 c0 {2,vdW} +2 N u0 p1 c0 {1,vdW} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.0486496,0.0324117,-3.93998e-05,3.84301e-08,-1.77e-11,-16197.9,-0.070072], Tmin=(298.15,'K'), Tmax=(534.848,'K')), NASAPolynomial(coeffs=[1.06367,0.0240919,-1.40227e-05,4.25101e-09,-5.33113e-13,-16296,-4.23433], Tmin=(534.848,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-134.187,'kJ/mol'), Cp0=(0.00358428,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -29.85645007524926 [kcal/mol] +Sf298: 16.7332000336642 [cal/(mol-K)] +43 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00349545 1.57304839 12.31026572 +Ru 2.73141713 1.5725619 12.30878406 +Ru 5.45864477 1.57828868 12.29677267 +Ru 1.36372295 3.941052 12.31111041 +Ru 4.09608848 3.94169678 12.31086007 +Ru 6.82030062 3.9411533 12.31034942 +Ru 2.73146943 6.30176715 12.29837309 +Ru 5.45793274 6.30018471 12.30994293 +Ru 8.18494096 6.3019837 12.29768192 +Ru -0.01390263 0.01542785 14.38459134 +Ru 2.74268731 0.01408297 14.38537723 +Ru 5.4568477 -0.00085383 14.39620196 +Ru 1.36371853 2.36132098 14.38788479 +Ru 4.08048833 2.33790611 14.38214677 +Ru 6.83549617 2.33800575 14.3811267 +Ru 2.70581561 4.7267543 14.3860414 +Ru 5.45420425 4.72713207 14.48372504 +Ru 8.21475596 4.72794069 14.38236793 +N 5.56572787 4.57313529 16.75147722 +C 4.74286161 5.41489939 17.66126817 +H 4.94708731 5.1737144 18.70920944 +H 4.97378366 6.46434537 17.47819468 +H 3.68824094 5.24716678 17.44573377 +H 5.37382587 3.58877366 16.93019381 +H 6.55347304 4.70945647 16.9593377 +""", +) + + +entry( + index = 119, + label = "CC=CCCO", + molecule = """ +1 O u0 p2 c0 {3,S} {16,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.3666,0.0860634,-8.32714e-05,4.71103e-08,-1.14463e-11,-22535.5,49.7294], Tmin=(298.15,'K'), Tmax=(924.739,'K')), NASAPolynomial(coeffs=[2.12655,0.0536516,-3.06971e-05,9.20834e-09,-1.19971e-12,-23921.4,14.1656], Tmin=(924.739,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-189.886,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00396435,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -41.652759846695666 [kcal/mol] +Sf298: 82.46486634385604 [cal/(mol-K)] +O 10.25129382 12.16488269 12.16488269 +C 12.35627775 10.9438365 10.9438365 +C 11.66842872 12.29563287 12.29563287 +C 16.13599381 12.02872839 12.02872839 +C 13.84901209 10.9873666 10.9873666 +C 14.65207594 12.0509217 12.0509217 +H 12.12131596 10.31652769 10.31652769 +H 11.90273838 10.42985434 10.42985434 +H 11.86797898 12.94148049 12.94148049 +H 12.03765415 12.80497707 12.80497707 +H 16.48701272 11.02975852 11.02975852 +H 16.67359948 12.35129971 12.35129971 +H 16.42277059 12.71817383 12.71817383 +H 14.29895381 10.02904527 10.02904527 +H 14.23401901 13.02182802 13.02182802 +H 9.85954989 11.77294774 11.77294774 +""", +) + + +entry( + index = 120, + label = "C=C", + molecule = """ +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.4488,0.0295969,-3.33455e-05,2.31706e-08,-6.81578e-12,5113.72,28.4628], Tmin=(298.15,'K'), Tmax=(804.43,'K')), NASAPolynomial(coeffs=[1.30723,0.0158943,-7.79768e-06,2.00051e-09,-2.37357e-13,4670.26,15.766], Tmin=(804.43,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(42.0227,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00137869,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 11.415441454094271 [kcal/mol] +Sf298: 55.12329271547886 [cal/(mol-K)] +C 11.98357063 11.02327276 11.02327276 +C 10.66744909 10.9028504 10.9028504 +H 12.4305141 11.92277749 11.92277749 +H 12.66714461 10.22856486 10.22856486 +H 9.98829868 11.70128029 11.70128029 +H 10.21876176 10.00373329 10.00373329 +""", +) + + +entry( + index = 121, + label = "[Pt]C=CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,T} +3 C u0 p0 c0 {4,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {2,T} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.23406,0.0451863,-6.1565e-05,4.28905e-08,-1.19053e-11,403.255,7.23996], Tmin=(298.15,'K'), Tmax=(849.974,'K')), NASAPolynomial(coeffs=[3.59719,0.0177466,-1.31447e-05,4.91598e-09,-7.36936e-13,-588.113,-19.9451], Tmin=(849.974,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(2.60023,'kJ/mol'), Cp0=(0.00703535,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 2.5431331883301316 [kcal/mol] +Sf298: 11.1264850678015 [cal/(mol-K)] +41 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00684066 1.58416519 12.29768982 +Ru 2.73415707 1.57151556 12.28760133 +Ru 5.46031937 1.59855819 12.31750239 +Ru 1.36291361 3.93298015 12.29961879 +Ru 4.0946991 3.94243714 12.30662377 +Ru 6.83247473 3.94100971 12.28287076 +Ru 2.72905385 6.30761184 12.30339656 +Ru 5.46677706 6.30350939 12.30981363 +Ru 8.18175055 6.30197723 12.31658852 +Ru 0.00227254 -0.00975318 14.38907628 +Ru 2.72587208 0.02826202 14.37947499 +Ru 5.45964511 -0.02908146 14.39355825 +Ru 1.3980805 2.33672611 14.3751457 +Ru 4.08682723 2.3834286 14.48789313 +Ru 6.82269756 2.27383552 14.48982111 +Ru 2.6988149 4.72674074 14.38381625 +Ru 5.39823877 4.7651699 14.44423886 +Ru 8.23176599 4.75175673 14.4991516 +C 5.81930695 3.60396574 16.54851267 +C 5.36192965 2.28593277 16.12583282 +C 6.86278071 4.01258705 15.68300202 +H 5.55682117 4.08726731 17.49239988 +H 5.14277789 1.53714571 16.89040708 +""", +) + + +entry( + index = 122, + label = "OC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.31077,0.0225663,-2.63881e-05,1.70852e-08,-4.65491e-12,-25859,-5.40935], Tmin=(298.15,'K'), Tmax=(816.129,'K')), NASAPolynomial(coeffs=[3.1451,0.0135759,-9.8641e-06,3.58732e-09,-5.20169e-13,-26158.4,-13.8862], Tmin=(816.129,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-213.904,'kJ/mol'), Cp0=(1.96133,'J/(mol*K)'), CpInf=(99.7735,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -49.01977537372546 [kcal/mol] +Sf298: 15.406512301207949 [cal/(mol-K)] +40 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00201449 1.5875354 12.30347135 +Ru 2.73007546 1.57620258 12.30910268 +Ru 5.46648123 1.58465932 12.31434137 +Ru 1.37174147 3.94441825 12.31336828 +Ru 4.10562144 3.94175605 12.31435703 +Ru 6.81305403 3.93348911 12.28522605 +Ru 2.73716605 6.30860731 12.29338297 +Ru 5.47072278 6.30042164 12.30351126 +Ru 8.19670781 6.30822067 12.31339658 +Ru 0.00923402 0.00530244 14.39054206 +Ru 2.73908232 0.04274272 14.38365923 +Ru 5.48231996 0.01855161 14.38827675 +Ru 1.40659062 2.35072028 14.38361936 +Ru 4.06588217 2.34741581 14.38959065 +Ru 6.83643396 2.32453621 14.48432204 +Ru 2.75723996 4.73849819 14.38823988 +Ru 5.43136461 4.75825884 14.48437854 +Ru 8.21161185 4.74095049 14.42453797 +O 6.28784627 3.63031327 17.11400442 +C 6.76778345 3.90717862 15.83361522 +H 7.81276966 4.5100975 16.12222329 +H 6.87961499 3.97375768 17.80581886 +""", +) + + +entry( + index = 123, + label = "CCC=[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.76756,0.0388815,-2.41343e-05,5.99793e-09,-1.24812e-15,-12970.9,5.71922], Tmin=(298.15,'K'), Tmax=(924.338,'K')), NASAPolynomial(coeffs=[-0.802912,0.0365154,-2.32293e-05,7.46173e-09,-9.69599e-13,-13226.4,0.723367], Tmin=(924.338,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-108.571,'kJ/mol'), Cp0=(6.79407e-07,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.791306278244715 [kcal/mol] +Sf298: 12.354965449495802 [cal/(mol-K)] +45 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00217312 1.58439056 12.30514048 +Ru 2.72704193 1.57331375 12.30850777 +Ru 5.46366731 1.5835785 12.314006 +Ru 1.3722637 3.94172375 12.31154465 +Ru 4.1034727 3.94086308 12.31477401 +Ru 6.81179734 3.93154931 12.27946277 +Ru 2.73539757 6.30660758 12.29527838 +Ru 5.46712532 6.29513442 12.30729885 +Ru 8.19497399 6.30835915 12.312164 +Ru 0.00674534 -0.00030905 14.39369425 +Ru 2.73778258 0.03633651 14.38597159 +Ru 5.47930444 0.0160075 14.39048419 +Ru 1.403159 2.34903447 14.38379926 +Ru 4.06124033 2.34329139 14.38754031 +Ru 6.82874559 2.32123699 14.48178326 +Ru 2.75659358 4.73538656 14.39113841 +Ru 5.44052869 4.74786901 14.48784757 +Ru 8.20424092 4.73209294 14.40695419 +C 6.37695861 3.64221471 17.31512309 +C 6.57256491 4.8617704 18.23117166 +C 6.77570686 3.89757305 15.85351259 +H 6.98258311 2.80805557 17.69468685 +H 5.33485441 3.31135126 17.34060249 +H 5.97109467 5.70882503 17.89072 +H 7.62067407 5.17496944 18.25344293 +H 6.27371224 4.61470134 19.25280615 +H 7.84920724 4.4361558 16.10648848 +""", +) + + +entry( + index = 124, + label = "CCC(=O)C(C)O", + molecule = """ +1 O u0 p2 c0 {3,S} {17,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,D} {3,S} {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-5.5253,0.0993398,-0.00010803,6.82545e-08,-1.81813e-11,-51377.9,50.3101], Tmin=(298.15,'K'), Tmax=(867.344,'K')), NASAPolynomial(coeffs=[4.03612,0.0552375,-3.17469e-05,9.61139e-09,-1.2755e-12,-53036.2,5.54409], Tmin=(867.344,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-429.44,'kJ/mol'), Cp0=(0.000344696,'J/(mol*K)'), CpInf=(0.00422196,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -98.24847035247791 [kcal/mol] +Sf298: 87.84384404087385 [cal/(mol-K)] +O 10.93917846 9.95022615 9.95022615 +O 13.53904348 10.31742907 10.31742907 +C 11.52503395 11.19883924 11.19883924 +C 13.89340073 11.99464792 11.99464792 +C 10.98138783 12.36034137 12.36034137 +C 15.39512034 11.86110475 11.86110475 +C 13.05065619 11.08053818 11.08053818 +H 11.3245001 11.40386931 11.40386931 +H 13.55791045 13.02743523 13.02743523 +H 13.63614566 11.76774469 11.76774469 +H 15.65275825 12.10029902 12.10029902 +H 15.94617409 12.53279882 12.53279882 +H 15.72627095 10.83915322 10.83915322 +H 9.89890805 12.43956061 12.43956061 +H 11.19302481 12.17845605 12.17845605 +H 11.42153744 13.31629749 13.31629749 +H 9.98134727 10.03199909 10.03199909 +""", +) + + +entry( + index = 125, + label = "C=C(O)CC", + molecule = """ +1 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.4734,0.0738913,-7.74982e-05,4.66173e-08,-1.17834e-11,-24424.8,44.2535], Tmin=(298.15,'K'), Tmax=(907.405,'K')), NASAPolynomial(coeffs=[2.81958,0.0417385,-2.43409e-05,7.55796e-09,-1.02072e-12,-25748.2,9.77864], Tmin=(907.405,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-205.1,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00318882,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -45.85326971614094 [kcal/mol] +Sf298: 74.98654170783267 [cal/(mol-K)] +O 11.89240645 12.75372446 12.75372446 +C 12.58452072 10.72044798 10.72044798 +C 14.06115068 11.0974874 11.0974874 +C 11.6556055 11.89980557 11.89980557 +C 10.71739675 12.11750216 12.11750216 +H 12.47289322 10.22139206 10.22139206 +H 12.27105205 10.01011149 10.01011149 +H 14.68614786 10.20253682 10.20253682 +H 14.20535235 11.57681126 11.57681126 +H 14.40594725 11.78229569 11.78229569 +H 10.576421 11.4131261 11.4131261 +H 10.07382041 12.9892786 12.9892786 +H 11.29006463 13.50782606 13.50782606 +""", +) + + +entry( + index = 126, + label = "CN=C=C=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {5,D} +5 C u0 p0 c0 {1,D} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.68088,0.0565392,-8.38627e-05,6.86075e-08,-2.25063e-11,8832.65,32.1874], Tmin=(298.15,'K'), Tmax=(742.152,'K')), NASAPolynomial(coeffs=[5.04134,0.0203072,-1.06305e-05,2.82206e-09,-3.45273e-13,7834.9,1.76138], Tmin=(742.152,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(73.4395,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00189536,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 20.323393142954377 [kcal/mol] +Sf298: 72.12989398945574 [cal/(mol-K)] +O 15.67985524 10.31589854 10.31589854 +N 12.16284863 10.8878917 10.8878917 +C 10.87525697 10.61763246 10.61763246 +C 13.2101616 10.43808004 10.43808004 +C 14.54139337 10.52903281 10.52903281 +H 10.94405311 10.05257915 10.05257915 +H 10.25960231 10.07930521 10.07930521 +H 10.38385929 11.57921658 11.57921658 +""", +) + + +entry( + index = 127, + label = "CC#[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.22938,0.0270054,-2.78515e-05,1.68452e-08,-4.40987e-12,-12298.1,3.60012], Tmin=(298.15,'K'), Tmax=(839.614,'K')), NASAPolynomial(coeffs=[0.712004,0.0177561,-1.13269e-05,3.72404e-09,-5.02839e-13,-12624.1,-5.4265], Tmin=(839.614,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-102.638,'kJ/mol'), Cp0=(1.62551e-10,'J/(mol*K)'), CpInf=(116.402,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -23.21047620609421 [kcal/mol] +Sf298: 7.048735163651357 [cal/(mol-K)] +41 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00228201 1.58398074 12.30964431 +Ru 2.72960295 1.57595709 12.30653222 +Ru 5.46191987 1.58469524 12.3096733 +Ru 1.35759439 3.93736537 12.30901842 +Ru 4.10335029 3.93787233 12.30972703 +Ru 6.82484707 3.94037826 12.29669758 +Ru 2.73020614 6.30469848 12.29712771 +Ru 5.46545703 6.29860169 12.30965561 +Ru 8.18345996 6.29962595 12.30896497 +Ru 0.00038704 0.00032399 14.39310683 +Ru 2.72974897 0.03956876 14.38777922 +Ru 5.46059159 0.00179368 14.39288799 +Ru 1.39906332 2.34435316 14.38777542 +Ru 4.06088268 2.34462886 14.38834635 +Ru 6.82672504 2.31165742 14.47515809 +Ru 2.73178354 4.72826229 14.39293093 +Ru 5.41520567 4.75642925 14.47519155 +Ru 8.24279112 4.75908192 14.47265714 +C 6.83742548 3.94782395 17.19178752 +C 6.83524644 3.94641222 15.68127731 +H 6.83529072 4.97134819 17.58039299 +H 5.95035962 3.43487215 17.57720022 +H 7.72345589 3.43584478 17.58065912 +""", +) + + +entry( + index = 128, + label = "C", + molecule = """ +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.166011,0.0200838,-3.17379e-05,3.31363e-08,-1.32933e-11,-7678.75,19.0902], Tmin=(298.15,'K'), Tmax=(746.2,'K')), NASAPolynomial(coeffs=[1.97394,0.00712259,8.89434e-07,-1.88576e-09,4.07565e-13,-7857.53,11.5073], Tmin=(746.2,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-63.2194,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00112026,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -13.827774133787665 [kcal/mol] +Sf298: 49.43738004312723 [cal/(mol-K)] +C 10.71714504 10.65211959 10.65211959 +H 11.2491532 11.40021251 11.40021251 +H 11.43477275 10.0656748 10.0656748 +H 10.16043098 9.99498905 9.99498905 +H 10.02748909 11.14768314 11.14768314 +""", +) + + +entry( + index = 129, + label = "OCO[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.429212,0.0321739,-3.32514e-05,1.92074e-08,-4.69091e-12,-59161.5,8.64002], Tmin=(298.15,'K'), Tmax=(896.202,'K')), NASAPolynomial(coeffs=[2.16533,0.0205939,-1.38698e-05,4.78997e-09,-6.69131e-13,-59626.5,-3.59285], Tmin=(896.202,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-492.347,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(141.346,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -115.49337275549068 [kcal/mol] +Sf298: 28.747598370003598 [cal/(mol-K)] +42 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00648464 1.57212407 12.31387305 +Ru 2.72912018 1.57585001 12.30162525 +Ru 5.46533727 1.57230574 12.31488909 +Ru 1.36482766 3.94656596 12.315429 +Ru 4.09335207 3.94721651 12.31433866 +Ru 6.82295643 3.93892798 12.27322412 +Ru 2.72993946 6.30460113 12.29646947 +Ru 5.45263498 6.30165962 12.31414226 +Ru 8.19496308 6.30089801 12.31527761 +Ru -0.00363861 -0.00197438 14.3925659 +Ru 2.72910983 0.03992929 14.37795614 +Ru 5.46116866 -0.00273353 14.39408968 +Ru 1.40002252 2.34280183 14.38039749 +Ru 4.05754564 2.3437255 14.37933279 +Ru 6.82280829 2.34554214 14.41723861 +Ru 2.72758193 4.73046608 14.39473868 +Ru 5.44129449 4.73856126 14.41746021 +Ru 8.20099629 4.73688654 14.41819846 +O 7.95847159 3.25897935 17.86175032 +O 6.81758235 3.94410559 15.92515313 +C 6.84934812 3.95233058 17.37672718 +H 5.96247431 3.42383596 17.73020419 +H 6.84083428 5.00619528 17.67834222 +H 8.7586461 3.77692665 17.67969745 + + The two lowest frequencies, 38.7 and 91.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 130, + label = "CCO", + molecule = """ +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.41455,0.0461371,-4.95375e-05,3.25528e-08,-9.14208e-12,-27703.9,34.5385], Tmin=(298.15,'K'), Tmax=(830.146,'K')), NASAPolynomial(coeffs=[1.7105,0.0262628,-1.36298e-05,3.71919e-09,-4.59614e-13,-28388.9,15.405], Tmin=(830.146,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-231.257,'kJ/mol'), Cp0=(0.000344693,'J/(mol*K)'), CpInf=(0.00215438,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -53.161753550431406 [kcal/mol] +Sf298: 64.78488163704232 [cal/(mol-K)] +O 10.12343853 11.87737028 11.87737028 +C 11.07930217 10.82484075 10.82484075 +C 12.5118018 11.33542329 11.33542329 +H 10.81866603 10.26514221 10.26514221 +H 10.95701586 10.15153158 10.15153158 +H 12.77700636 11.88058435 11.88058435 +H 12.64098314 12.00597253 12.00597253 +H 13.20852273 10.50154451 10.50154451 +H 10.15681819 12.48446143 12.48446143 +""", +) + + +entry( + index = 131, + label = "CCC[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.5099,0.0383357,-1.74354e-05,-1.22194e-09,2.61275e-12,-12611,13.5616], Tmin=(298.15,'K'), Tmax=(830.681,'K')), NASAPolynomial(coeffs=[-1.60241,0.0407609,-2.53894e-05,8.03063e-09,-1.03534e-12,-12663.9,13.5796], Tmin=(830.681,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-106.141,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -22.880213109580122 [kcal/mol] +Sf298: 31.007940554772993 [cal/(mol-K)] +46 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00083874 1.57353078 12.28365726 +Ru 2.7240781 1.57793973 12.3230022 +Ru 5.46659459 1.58003827 12.30789479 +Ru 1.36067729 3.93544399 12.3064698 +Ru 4.0854195 3.94529298 12.29951852 +Ru 6.8244218 3.9340928 12.30547959 +Ru 2.73264764 6.30979787 12.30445284 +Ru 5.45509308 6.3114495 12.31706147 +Ru 8.18306665 6.3085584 12.30487151 +Ru -0.02106069 0.02175386 14.3893754 +Ru 2.7252538 0.00299231 14.39055684 +Ru 5.45683688 -0.02767351 14.38811616 +Ru 1.33539026 2.37107008 14.38990711 +Ru 4.07978314 2.34832809 14.40279155 +Ru 6.76285213 2.4062885 14.45260089 +Ru 2.69587427 4.74546818 14.38360015 +Ru 5.46543735 4.74025852 14.40473402 +Ru 8.21706134 4.74963239 14.38594895 +C 6.54828698 2.80882503 17.46400657 +C 5.90856136 3.28241866 18.77636514 +C 5.67293232 3.12951764 16.22719339 +H 7.52418869 3.28849195 17.33931091 +H 6.73173576 1.73062995 17.50043826 +H 5.73568393 4.3622596 18.76062271 +H 6.56119955 3.05761323 19.62392691 +H 4.9483001 2.78894261 18.95125499 +H 4.67015384 2.65369923 16.42718514 +H 5.43526742 4.24091388 16.33912704 + + The two lowest frequencies, 0.0 and 78.9 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 132, + label = "O=C(O)CCO", + molecule = """ +1 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {6,S} {12,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {3,D} {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.55576,0.0777474,-8.94133e-05,5.64001e-08,-1.46018e-11,-76577,45.5801], Tmin=(298.15,'K'), Tmax=(897.385,'K')), NASAPolynomial(coeffs=[4.1693,0.0388559,-2.44044e-05,8.10447e-09,-1.14711e-12,-78142.9,4.43149], Tmin=(897.385,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-638.671,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00292943,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -149.37213654897516 [kcal/mol] +Sf298: 78.08295422078544 [cal/(mol-K)] +O 11.31371382 10.32940958 10.32940958 +O 13.69860768 10.7129544 10.7129544 +O 14.21843186 12.91688161 12.91688161 +C 11.89729858 12.27902129 12.27902129 +C 11.02139501 11.04070163 11.04070163 +C 13.37843022 12.0459766 12.0459766 +H 11.54270542 12.85227012 12.85227012 +H 11.81375301 12.94257106 12.94257106 +H 11.08957302 10.37870241 10.37870241 +H 9.98270011 11.36152717 11.36152717 +H 12.1583458 9.87651322 9.87651322 +H 14.6589991 10.67529065 10.67529065 +""", +) + + +entry( + index = 133, + label = "CC(=O)CC=O", + molecule = """ +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.61287,0.075,-8.99175e-05,6.18497e-08,-1.7689e-11,-44869,42.6471], Tmin=(298.15,'K'), Tmax=(822.059,'K')), NASAPolynomial(coeffs=[4.06636,0.0376309,-2.17245e-05,6.54223e-09,-8.6775e-13,-46131.4,7.10463], Tmin=(822.059,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-374.257,'kJ/mol'), Cp0=(0.000344709,'J/(mol*K)'), CpInf=(0.00293084,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -86.03619079590443 [kcal/mol] +Sf298: 81.34121385884119 [cal/(mol-K)] +O 13.40951643 12.92548502 12.92548502 +O 11.32195204 9.73984366 9.73984366 +C 11.89908425 11.84928438 11.84928438 +C 14.25778041 10.89157976 10.89157976 +C 13.22464396 11.97330811 11.97330811 +C 11.01096926 10.67389937 10.67389937 +H 12.08408392 11.76398003 11.76398003 +H 11.31932324 12.76631805 12.76631805 +H 13.8968884 9.97061446 9.97061446 +H 15.20130519 11.18963123 11.18963123 +H 14.39752129 10.67986217 10.67986217 +H 9.99090156 10.73696029 10.73696029 +""", +) + + +entry( + index = 134, + label = "[Pt]", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.26615,0.0155932,-2.02306e-05,1.26644e-08,-3.11597e-12,-5047.6,9.34655], Tmin=(298.15,'K'), Tmax=(948.615,'K')), NASAPolynomial(coeffs=[0.0177829,0.00596247,-5.0019e-06,1.96182e-09,-2.95365e-13,-5480.91,-1.55159], Tmin=(948.615,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-43.322,'kJ/mol'), Cp0=(5.77493e-42,'J/(mol*K)'), CpInf=(24.9434,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -10.304660705593175 [kcal/mol] +Sf298: 0.5765792962699019 [cal/(mol-K)] +37 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00700772 1.57392026 12.30332389 +Ru 2.72640585 1.57407214 12.30365202 +Ru 5.46215043 1.57818635 12.31039014 +Ru 1.36704159 3.93966143 12.30420159 +Ru 4.09785243 3.94124062 12.3103565 +Ru 6.82596722 3.94096595 12.310788 +Ru 2.7338044 6.30672556 12.30378785 +Ru 5.46142325 6.31160421 12.30334871 +Ru 8.19023386 6.30657475 12.304258 +Ru -0.00500819 -0.00287853 14.38998109 +Ru 2.74150734 -0.00284803 14.38952874 +Ru 5.46383475 -0.00688739 14.38843404 +Ru 1.3682747 2.3756038 14.38950606 +Ru 4.08643662 2.35928085 14.41274479 +Ru 6.84037888 2.3586602 14.41334632 +Ru 2.72595075 4.73528628 14.388398 +Ru 5.46286312 4.74460876 14.41330913 +Ru 8.20144431 4.73513462 14.38864421 +H 5.46615389 3.15589074 15.47704231 +""", +) + + +entry( + index = 135, + label = "CC(O)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-1.55517,0.0427062,-4.25973e-05,2.42927e-08,-5.89481e-12,-32937.7,12.8891], Tmin=(298.15,'K'), Tmax=(912.694,'K')), NASAPolynomial(coeffs=[2.03197,0.0269866,-1.67647e-05,5.4253e-09,-7.27244e-13,-33592.6,-4.08934], Tmin=(912.694,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-275.006,'kJ/mol'), Cp0=(8.31446,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -63.26380305515318 [kcal/mol] +Sf298: 29.941075979740976 [cal/(mol-K)] +44 +Ru -0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 -0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00376922 1.5803392 12.30526682 +Ru 2.73285935 1.58336055 12.31867642 +Ru 5.46104602 1.58296357 12.30584852 +Ru 1.37119733 3.94726953 12.31963404 +Ru 4.093421 3.94720925 12.28453451 +Ru 6.82097938 3.94651291 12.30470856 +Ru 2.73466328 6.30028183 12.30014771 +Ru 5.46051739 6.292613 12.30759257 +Ru 8.19277294 6.30681641 12.30155845 +Ru -0.01206346 0.02220755 14.38953694 +Ru 2.72903609 0.05844964 14.3764862 +Ru 5.47520644 0.01668093 14.38504318 +Ru 1.37426681 2.36128977 14.38024066 +Ru 4.11269897 2.3808311 14.38476631 +Ru 6.82602883 2.32898829 14.37731201 +Ru 2.75558302 4.74576823 14.3903684 +Ru 5.49837813 4.75477899 14.49451827 +Ru 8.20541236 4.73049347 14.41740828 +O 7.64077907 4.75229971 16.62810399 +C 5.40440401 4.44608085 17.62619353 +C 6.1970638 5.11375723 16.5139601 +H 4.37360874 4.8063659 17.60704282 +H 5.83703373 4.68797586 18.60543155 +H 5.37217544 3.35913771 17.51018109 +H 6.22217433 6.19681139 16.70142133 +H 7.69630887 3.81466811 16.88367305 + + The two lowest frequencies, 0.0 and 92.5 cm-1, where replaced by the 2D gas model.""", +) + + +entry( + index = 136, + label = "ON=[Pt]", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 O u0 p2 c0 {3,S} {4,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.237395,0.025299,-4.1053e-05,3.31182e-08,-1.04439e-11,-23373.5,-0.306847], Tmin=(298.15,'K'), Tmax=(764.96,'K')), NASAPolynomial(coeffs=[3.21725,0.00723449,-5.63039e-06,2.24706e-09,-3.54751e-13,-23902,-16.0479], Tmin=(764.96,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-193.925,'kJ/mol'), Cp0=(2.44789e-05,'J/(mol*K)'), CpInf=(66.5157,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -44.95591612180511 [kcal/mol] +Sf298: 8.601646325306671 [cal/(mol-K)] +39 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00799781 1.58334935 12.31405645 +Ru 2.72922104 1.57724204 12.29566947 +Ru 5.46620565 1.58192547 12.31439837 +Ru 1.35466629 3.94433869 12.31535065 +Ru 4.09915999 3.94581259 12.31141982 +Ru 6.82426514 3.9411888 12.28261167 +Ru 2.72924254 6.30615383 12.29231626 +Ru 5.45803471 6.29953273 12.31120879 +Ru 8.18764589 6.29730395 12.31548808 +Ru -0.00125921 0.00280756 14.39238033 +Ru 2.72776041 0.05348675 14.38280155 +Ru 5.46175064 0.00268798 14.39060066 +Ru 1.40888806 2.34001172 14.3847831 +Ru 4.04916442 2.34136122 14.38282893 +Ru 6.82172775 2.30893739 14.47832992 +Ru 2.72963477 4.73172329 14.39171772 +Ru 5.40521053 4.76152141 14.46636173 +Ru 8.24279968 4.76530977 14.47985586 +O 6.89611018 3.90642167 17.06398558 +N 6.81317256 3.95115417 15.63657812 +H 6.22436704 4.54466538 17.37107903 +""", +) + + +entry( + index = 137, + label = "CC(=O)O", + molecule = """ +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-2.50046,0.0507216,-6.33191e-05,4.40957e-08,-1.2548e-11,-55853.6,35.7725], Tmin=(298.15,'K'), Tmax=(833.08,'K')), NASAPolynomial(coeffs=[3.26198,0.0230547,-1.35055e-05,4.23447e-09,-5.8646e-13,-56813.8,9.02413], Tmin=(833.08,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-465.243,'kJ/mol'), Cp0=(0.000344695,'J/(mol*K)'), CpInf=(0.00189618,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -108.94683452432803 [kcal/mol] +Sf298: 67.9523405761094 [cal/(mol-K)] +O 12.94399826 10.17349217 10.17349217 +O 12.45256833 12.37275917 12.37275917 +C 10.64557968 10.79060749 10.79060749 +C 12.07742646 11.23297918 11.23297918 +H 10.03849096 11.63799618 11.63799618 +H 10.56004622 9.97315496 9.97315496 +H 10.28106174 10.43190349 10.43190349 +H 13.83566475 10.53829477 10.53829477 +""", +) + + +entry( + index = 138, + label = "C#N", + molecule = """ +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.0196443,0.0267697,-5.53823e-05,5.48721e-08,-2.04685e-11,12144.9,18.4805], Tmin=(298.15,'K'), Tmax=(675.897,'K')), NASAPolynomial(coeffs=[4.28716,0.00128476,1.16909e-06,-9.0039e-10,1.58102e-13,11562.6,-0.610854], Tmin=(675.897,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(101.61,'kJ/mol'), Cp0=(0.000301607,'J/(mol*K)'), CpInf=(0.000646429,'J/(mol*K)')), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: 25.70984544509641 [kcal/mol] +Sf298: 48.34980072903217 [cal/(mol-K)] +N 12.20634347 9.99807667 9.99807667 +C 11.04912864 10.00423515 10.00423515 +H 9.98259622 10.01723232 10.01723232 +""", +) + + +entry( + index = 139, + label = "[Pt]C#N", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.9045,0.012326,-1.94726e-05,1.62735e-08,-5.52417e-12,-3723.72,-9.53668], Tmin=(298.15,'K'), Tmax=(692.595,'K')), NASAPolynomial(coeffs=[3.11703,0.00532324,-4.30617e-06,1.67487e-09,-2.54644e-13,-3891.67,-14.941], Tmin=(692.595,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-29.4494,'kJ/mol'), Cp0=(1.08719e-05,'J/(mol*K)'), CpInf=(49.8868,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -5.467118558518846 [kcal/mol] +Sf298: 8.454878237432672 [cal/(mol-K)] +38 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru 0.0 0.0 10.15365568 +Ru 2.72989644 0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru 0.00337458 1.57877326 12.30297265 +Ru 2.73075341 1.57693256 12.31691401 +Ru 5.45957334 1.57878927 12.30344151 +Ru 1.36844254 3.94370216 12.31108592 +Ru 4.09609649 3.94422237 12.31224377 +Ru 6.82658071 3.93933967 12.28610438 +Ru 2.73242482 6.31147341 12.29335686 +Ru 5.45680007 6.30528786 12.3114852 +Ru 8.19649707 6.30613957 12.31081992 +Ru -0.01096513 0.01882217 14.38711615 +Ru 2.73274747 0.03511103 14.38724832 +Ru 5.47787594 0.02032804 14.38633607 +Ru 1.39701457 2.35978513 14.38359015 +Ru 4.06698549 2.35952132 14.38416909 +Ru 6.82805041 2.33432636 14.45708557 +Ru 2.73460409 4.74653655 14.38343773 +Ru 5.43500154 4.76773425 14.42215037 +Ru 8.22367489 4.76927881 14.420945 +N 6.84032646 4.85821141 16.36259551 +C 6.83430214 3.72385458 15.87429429 +""", +) + + +entry( + index = 140, + label = "CC(C)[Pt]", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", +thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.812377,0.0369557,-1.73197e-05,5.34642e-10,1.48477e-12,-11580.9,2.17818], Tmin=(298.15,'K'), Tmax=(915.985,'K')), NASAPolynomial(coeffs=[-1.10629,0.0398078,-2.4559e-05,7.67309e-09,-9.73795e-13,-11592.8,3.21115], Tmin=(915.985,'K'), Tmax=(2000,'K'))], Tmin=(298.15,'K'), Tmax=(2000,'K'), E0=(-96.3177,'kJ/mol'), Cp0=(0.000127375,'J/(mol*K)'), CpInf=(241.119,'J/(mol*K)'), comment="""metal = Ru,facet = hcp0001"""), +longDesc = u"""Calculated using Pynta https://doi.org/10.1021/acs.jcim.3c00948. + Thermochemistry computed using approach from Blondal et. al in https://doi.org/10.1021/acscatal.2c03378. +If you use this library in your work, please cite the publications mentioned above. +Hf298: -20.533976872782834 [kcal/mol] +Sf298: 15.503030825742387 [cal/(mol-K)] +46 +Ru 0.0 1.57610644 8.0 +Ru 2.72989644 1.57610644 8.0 +Ru 5.45979288 1.57610644 8.0 +Ru 1.36494822 3.94026611 8.0 +Ru 4.09484466 3.94026611 8.0 +Ru 6.8247411 3.94026611 8.0 +Ru 2.72989644 6.30442578 8.0 +Ru 5.45979288 6.30442578 8.0 +Ru 8.18968932 6.30442578 8.0 +Ru -0.0 -0.0 10.15365568 +Ru 2.72989644 -0.0 10.15365568 +Ru 5.45979288 0.0 10.15365568 +Ru 1.36494822 2.36415967 10.15365568 +Ru 4.09484466 2.36415967 10.15365568 +Ru 6.8247411 2.36415967 10.15365568 +Ru 2.72989644 4.72831933 10.15365568 +Ru 5.45979288 4.72831933 10.15365568 +Ru 8.18968932 4.72831933 10.15365568 +Ru -0.00644698 1.57606372 12.28877978 +Ru 2.7208762 1.57801399 12.31595525 +Ru 5.46967778 1.58441679 12.30571347 +Ru 1.36285005 3.94149831 12.30583111 +Ru 4.0890992 3.94700847 12.30280863 +Ru 6.8238593 3.92781986 12.30502563 +Ru 2.73129994 6.31455044 12.29971003 +Ru 5.45171167 6.30878157 12.32017089 +Ru 8.18600439 6.31220925 12.3076192 +Ru -0.02457513 0.03025686 14.39637305 +Ru 2.72064789 0.01797468 14.37978608 +Ru 5.4633656 0.002222 14.38692393 +Ru 1.35780085 2.37109459 14.38191842 +Ru 4.04316563 2.35189102 14.37712449 +Ru 6.78353775 2.42389169 14.49220041 +Ru 2.71808323 4.74665874 14.3814134 +Ru 5.46551968 4.73525469 14.4120979 +Ru 8.22591355 4.76569169 14.38078383 +C 7.46893847 3.73481352 17.24192914 +C 5.28944341 2.47703383 17.2508178 +C 6.22798381 3.35844226 16.4161971 +H 7.16922251 4.2038125 18.19110379 +H 8.12899107 4.45884453 16.73942793 +H 8.07019533 2.85141069 17.47021367 +H 5.75563812 1.51403794 17.47522222 +H 5.03996847 2.97066058 18.20146246 +H 4.33012397 2.26555925 16.75364794 +H 5.65235141 4.35136958 16.32502609 +""", +) +